UNNAMED in water t= 25926.00000 step= 12963000 243 1SER N 1 2.634 4.518 1.181 0.0364 -0.2553 -0.0436 1SER H1 2 2.593 4.563 1.262 -0.4386 -1.2693 0.2842 1SER H2 3 2.710 4.580 1.154 1.4892 -2.3583 -0.9946 1SER H3 4 2.562 4.509 1.112 0.9333 -1.3696 -0.8710 1SER CA 5 2.688 4.386 1.217 0.3575 -0.3747 -1.1564 1SER HA 6 2.621 4.325 1.276 1.4694 0.0143 0.5816 1SER CB 7 2.739 4.318 1.088 -0.1915 -0.2797 -0.3284 1SER HB1 8 2.776 4.220 1.117 -1.0921 -0.8911 -1.1811 1SER HB2 9 2.823 4.374 1.046 0.3019 -0.2888 0.6099 1SER OG 10 2.629 4.297 1.005 -0.5692 0.0773 -0.8392 1SER HG 11 2.651 4.246 0.927 -1.0514 -1.8052 0.1861 1SER C 12 2.806 4.405 1.310 0.1834 -0.4887 0.1481 1SER O 13 2.880 4.502 1.306 0.0823 0.2859 0.3814 2ASN N 14 2.828 4.310 1.395 -0.1059 -0.0553 0.4785 2ASN H 15 2.750 4.250 1.418 1.3551 -2.3398 -0.1983 2ASN CA 16 2.949 4.300 1.472 0.2035 0.2684 -0.1571 2ASN HA 17 2.967 4.387 1.536 -0.0286 1.2600 -1.4168 2ASN CB 18 2.926 4.187 1.574 -0.4512 -0.5146 0.3364 2ASN HB1 19 2.909 4.099 1.511 -1.1375 -0.0485 -0.1466 2ASN HB2 20 2.836 4.209 1.632 0.7247 1.6010 1.4379 2ASN CG 21 3.037 4.171 1.681 -0.1488 0.0804 0.1121 2ASN OD1 22 3.120 4.086 1.670 0.1666 0.5393 -0.0839 2ASN ND2 23 3.018 4.240 1.796 0.6528 0.1214 -0.0183 2ASN HD21 24 2.952 4.317 1.794 -1.6435 -1.6082 2.0160 2ASN HD22 25 3.088 4.243 1.868 0.0640 1.2084 0.5343 2ASN C 26 3.072 4.268 1.392 -0.7115 -0.0159 -0.3214 2ASN O 27 3.061 4.235 1.273 0.5067 0.6329 0.2280 3LEU N 28 3.192 4.290 1.452 0.5245 -0.1006 -0.2029 3LEU H 29 3.194 4.322 1.548 1.3506 1.4670 -0.7104 3LEU CA 30 3.317 4.266 1.387 -0.1206 -0.5418 -0.1542 3LEU HA 31 3.301 4.257 1.279 1.6285 -1.4192 -0.3809 3LEU CB 32 3.404 4.391 1.406 0.4765 -0.2940 -0.1550 3LEU HB1 33 3.497 4.378 1.350 3.4539 2.9029 3.5019 3LEU HB2 34 3.425 4.399 1.512 -1.6261 -0.7498 0.3519 3LEU CG 35 3.349 4.534 1.377 -1.0868 -0.3593 -0.1796 3LEU HG 36 3.255 4.555 1.428 -1.6885 1.4235 -1.9050 3LEU CD1 37 3.305 4.540 1.231 -0.6910 0.7078 -0.2902 3LEU HD11 38 3.249 4.630 1.204 0.5029 1.5015 -0.1874 3LEU HD12 39 3.393 4.534 1.167 -0.2755 -0.1092 0.3406 3LEU HD13 40 3.246 4.449 1.213 0.7553 -0.5367 0.9962 3LEU CD2 41 3.454 4.643 1.401 0.1427 0.1462 0.0708 3LEU HD21 42 3.414 4.744 1.388 2.5986 1.3598 1.2051 3LEU HD22 43 3.471 4.634 1.508 0.4432 1.6255 0.1792 3LEU HD23 44 3.545 4.629 1.343 -1.5535 -1.0103 -2.5030 3LEU C 45 3.397 4.139 1.440 -0.7900 0.3147 -0.6213 3LEU O 46 3.471 4.071 1.365 -0.6233 -0.2567 0.1679 4VAL N 47 3.389 4.117 1.572 -0.3351 -0.0903 0.7131 4VAL H 48 3.318 4.167 1.623 -1.7504 -0.3404 -0.9236 4VAL CA 49 3.467 4.020 1.653 0.2637 -0.0252 0.7517 4VAL HA 50 3.558 3.991 1.601 -1.4222 -0.6912 -1.9977 4VAL CB 51 3.511 4.089 1.785 0.3412 -0.7111 0.1693 4VAL HB 52 3.571 4.013 1.835 -0.0266 -1.2412 -0.1812 4VAL CG1 53 3.394 4.134 1.877 0.1745 -0.4151 0.5732 4VAL HG11 54 3.441 4.151 1.974 -0.1864 -2.3342 1.1385 4VAL HG12 55 3.341 4.220 1.835 -0.7528 -1.7959 -1.2646 4VAL HG13 56 3.321 4.053 1.889 1.0206 -1.4578 -0.9485 4VAL CG2 57 3.600 4.214 1.781 -0.6784 0.0976 0.1807 4VAL HG21 58 3.661 4.225 1.871 1.0443 0.2114 -0.9701 4VAL HG22 59 3.675 4.191 1.706 -1.8809 -0.5497 -0.8699 4VAL HG23 60 3.549 4.306 1.751 -0.0938 -0.1581 -1.7211 4VAL C 61 3.399 3.882 1.678 0.2114 -0.8394 -0.1356 4VAL O 62 3.395 3.833 1.790 0.1375 0.2899 -0.2522 5GLU N 63 3.338 3.832 1.571 -0.4259 -0.2859 0.2658 5GLU H 64 3.360 3.872 1.481 -0.7347 -2.3226 -0.7558 5GLU CA 65 3.256 3.709 1.558 0.1797 -0.1112 -0.4362 5GLU HA 66 3.190 3.693 1.643 1.4963 -0.9678 0.4718 5GLU CB 67 3.173 3.730 1.430 -1.2417 0.1003 -0.2113 5GLU HB1 68 3.109 3.643 1.419 2.0526 -2.7941 1.4750 5GLU HB2 69 3.250 3.727 1.353 1.6204 2.0183 2.3010 5GLU CG 70 3.085 3.855 1.414 -0.2236 -0.0584 -0.5163 5GLU HG1 71 3.153 3.940 1.423 1.1341 -0.9164 -2.1137 5GLU HG2 72 3.018 3.863 1.499 -1.8521 0.2342 -1.7886 5GLU CD 73 3.007 3.875 1.285 -0.5247 0.6191 -0.2740 5GLU OE1 74 3.053 3.864 1.173 -0.3552 -0.9724 -0.5039 5GLU OE2 75 2.880 3.880 1.305 -0.5784 -0.0229 -0.2084 5GLU HE2 76 2.835 3.871 1.221 0.1127 0.8190 -0.6853 5GLU C 77 3.341 3.579 1.544 -0.1769 0.1832 -0.4234 5GLU O 78 3.451 3.577 1.487 0.2341 -0.0786 -0.2717 6CYS N 79 3.288 3.469 1.596 0.6139 0.0867 0.2218 6CYS H 80 3.192 3.475 1.628 0.6511 0.6015 0.2462 6CYS CA 81 3.354 3.336 1.595 -0.6705 -0.0607 0.7035 6CYS HA 82 3.452 3.347 1.641 0.8088 2.4262 -2.6832 6CYS CB 83 3.284 3.227 1.681 0.1360 0.6861 -0.3534 6CYS HB1 84 3.336 3.136 1.650 -0.6363 0.1069 0.0232 6CYS HB2 85 3.180 3.211 1.652 0.6156 -3.7830 -0.3668 6CYS SG 86 3.304 3.216 1.861 -0.5431 0.3746 0.1251 6CYS C 87 3.373 3.284 1.454 0.0315 -0.9502 0.1132 6CYS O 88 3.455 3.195 1.432 0.2945 -0.3157 -0.4257 7VAL N 89 3.318 3.342 1.349 0.3558 -0.0364 0.0854 7VAL H 90 3.264 3.424 1.375 2.6535 1.0854 1.7712 7VAL CA 91 3.346 3.316 1.204 0.4604 -0.2503 -0.2482 7VAL HA 92 3.350 3.207 1.193 1.5480 -0.3065 0.5074 7VAL CB 93 3.240 3.379 1.113 -0.0626 0.8212 0.3207 7VAL HB 94 3.268 3.358 1.010 0.0624 0.2387 0.4703 7VAL CG1 95 3.228 3.533 1.127 -0.3185 0.4788 0.7204 7VAL HG11 96 3.165 3.571 1.048 -2.1119 -2.0069 0.8564 7VAL HG12 97 3.186 3.563 1.223 0.5355 1.2337 0.8849 7VAL HG13 98 3.326 3.582 1.122 -0.4404 0.5920 -1.7653 7VAL CG2 99 3.097 3.322 1.127 0.0896 -0.5571 0.1955 7VAL HG21 100 3.042 3.385 1.056 0.1574 0.2796 0.8685 7VAL HG22 101 3.092 3.216 1.103 -2.1090 -0.4522 -0.0385 7VAL HG23 102 3.058 3.340 1.227 -0.4810 -3.9362 0.6794 7VAL C 103 3.482 3.363 1.150 -0.2018 0.1783 -0.4952 7VAL O 104 3.518 3.333 1.036 0.1595 0.1378 -0.0810 8PHE N 105 3.550 3.450 1.231 -0.3973 0.1947 -0.5961 8PHE H 106 3.504 3.483 1.315 -0.4764 -0.6491 -0.2954 8PHE CA 107 3.682 3.507 1.191 -0.2247 -0.5671 0.9183 8PHE HA 108 3.705 3.467 1.093 -1.0294 -2.1941 1.3681 8PHE CB 109 3.674 3.659 1.178 -0.7430 0.1680 -0.2206 8PHE HB1 110 3.766 3.688 1.128 -0.4046 -1.9476 -0.9084 8PHE HB2 111 3.677 3.705 1.277 -1.8430 -2.4635 1.1080 8PHE CG 112 3.556 3.719 1.104 -1.0456 -0.5352 0.0315 8PHE CD1 113 3.486 3.830 1.160 -0.6995 0.2484 0.2641 8PHE HD1 114 3.509 3.856 1.262 -0.8020 -1.4635 0.7471 8PHE CE1 115 3.379 3.886 1.092 -0.5041 0.8714 0.2560 8PHE HE1 116 3.313 3.957 1.140 -0.1422 1.3477 0.0635 8PHE CZ 117 3.344 3.834 0.964 0.2482 -0.2835 0.6770 8PHE HZ 118 3.251 3.865 0.921 0.0560 0.1386 1.3823 8PHE CE2 119 3.426 3.741 0.900 -0.2912 0.2719 -0.3054 8PHE HE2 120 3.395 3.708 0.801 -0.0371 -1.6931 0.2244 8PHE CD2 121 3.528 3.670 0.972 -0.7797 -0.7074 1.1651 8PHE HD2 122 3.584 3.593 0.921 0.8863 1.3744 -0.3736 8PHE C 123 3.798 3.470 1.286 0.3307 -0.5635 -0.2111 8PHE O 124 3.798 3.503 1.407 0.0278 0.0087 -0.3104 9SER N 125 3.903 3.403 1.238 -0.0064 -0.1247 0.0930 9SER H 126 3.890 3.372 1.143 -1.7814 -1.5481 0.7336 9SER CA 127 4.011 3.331 1.320 1.1439 0.6140 0.3587 9SER HA 128 3.960 3.255 1.380 -0.2475 0.1315 -1.3498 9SER CB 129 4.122 3.282 1.222 0.1611 0.0444 -0.1603 9SER HB1 130 4.099 3.186 1.176 0.9397 0.1202 -0.7322 9SER HB2 131 4.210 3.254 1.281 -2.0239 0.7338 3.7691 9SER OG 132 4.141 3.384 1.125 -0.0664 0.4609 1.1564 9SER HG 133 4.205 3.352 1.061 -0.2361 2.3683 -0.0481 9SER C 134 4.074 3.415 1.429 -0.1493 -0.2168 0.3376 9SER O 135 4.080 3.376 1.543 -0.0795 0.7804 0.0079 10LEU N 136 4.121 3.536 1.394 -0.2768 0.6530 0.1092 10LEU H 137 4.115 3.567 1.298 -0.4359 1.8979 0.5077 10LEU CA 138 4.191 3.620 1.486 -1.2655 -0.3015 -0.3049 10LEU HA 139 4.272 3.565 1.533 -0.8767 0.6791 0.1940 10LEU CB 140 4.252 3.737 1.400 0.5933 1.0301 -0.2461 10LEU HB1 141 4.327 3.784 1.464 1.6663 0.8738 -1.3498 10LEU HB2 142 4.166 3.803 1.386 0.4988 1.2277 1.1168 10LEU CG 143 4.321 3.695 1.264 -0.2969 -0.5389 0.1745 10LEU HG 144 4.254 3.644 1.194 0.7199 -0.6369 -0.7422 10LEU CD1 145 4.424 3.592 1.307 -0.7409 0.5425 0.0772 10LEU HD11 146 4.507 3.585 1.235 1.0656 -1.3273 2.1710 10LEU HD12 147 4.472 3.630 1.397 -1.6599 0.0648 0.7755 10LEU HD13 148 4.371 3.499 1.330 0.6467 0.0218 1.3668 10LEU CD2 149 4.398 3.814 1.198 0.7481 0.1956 -0.0468 10LEU HD21 150 4.434 3.780 1.101 -0.5897 -0.9892 -0.1525 10LEU HD22 151 4.327 3.896 1.193 2.2826 1.5668 -0.1157 10LEU HD23 152 4.479 3.851 1.260 0.8735 0.9384 -0.6350 10LEU C 153 4.102 3.672 1.604 -0.7612 0.3525 0.2135 10LEU O 154 4.150 3.714 1.709 0.0102 0.5812 -0.3443 11PHE N 155 3.971 3.652 1.594 0.3820 -0.3649 0.5417 11PHE H 156 3.935 3.624 1.504 1.1097 -0.9549 0.4191 11PHE CA 157 3.873 3.678 1.701 0.3620 -0.0818 1.0380 11PHE HA 158 3.927 3.719 1.786 -1.6961 3.0347 1.0301 11PHE CB 159 3.764 3.784 1.665 0.3691 0.3461 -0.7600 11PHE HB1 160 3.694 3.799 1.747 1.3172 0.9728 -0.0331 11PHE HB2 161 3.701 3.743 1.586 -1.2646 0.4994 0.4098 11PHE CG 162 3.817 3.920 1.620 -0.1739 -0.4014 -0.6498 11PHE CD1 163 3.882 4.010 1.709 -0.2387 -0.2466 0.2567 11PHE HD1 164 3.883 3.997 1.816 2.0153 0.4215 0.3705 11PHE CE1 165 3.931 4.130 1.661 0.2585 -0.1602 -0.2357 11PHE HE1 166 3.977 4.209 1.719 -1.2725 3.1134 -3.1259 11PHE CZ 167 3.934 4.144 1.518 -0.4560 -0.0842 -0.1052 11PHE HZ 168 3.989 4.225 1.472 -0.1018 -1.0808 -1.4787 11PHE CE2 169 3.880 4.049 1.432 0.2290 0.4903 0.6026 11PHE HE2 170 3.890 4.065 1.326 -1.4639 0.1497 0.3587 11PHE CD2 171 3.816 3.939 1.483 -0.2208 0.5690 -0.2032 11PHE HD2 172 3.783 3.857 1.420 1.5715 -1.3688 1.2560 11PHE C 173 3.800 3.555 1.752 0.2269 -0.4898 0.3188 11PHE O 174 3.719 3.562 1.844 0.0344 0.1216 0.6386 12LYS N 175 3.818 3.439 1.686 0.0298 -0.3845 0.2983 12LYS H 176 3.889 3.434 1.615 -1.0547 2.9763 -1.2268 12LYS CA 177 3.744 3.316 1.714 -0.2505 -0.1639 -0.2077 12LYS HA 178 3.638 3.339 1.698 -0.1919 -0.0401 -0.4173 12LYS CB 179 3.785 3.208 1.607 0.2082 0.1685 -0.3059 12LYS HB1 180 3.891 3.187 1.626 0.0772 0.3802 0.6875 12LYS HB2 181 3.773 3.258 1.510 2.4001 1.3706 -0.0300 12LYS CG 182 3.715 3.073 1.614 -0.1296 -0.0305 0.0625 12LYS HG1 183 3.608 3.091 1.606 -0.0127 0.1004 -1.5634 12LYS HG2 184 3.728 3.035 1.715 1.5213 0.9147 0.2355 12LYS CD 185 3.752 2.962 1.507 0.5341 -0.5681 -0.0610 12LYS HD1 186 3.849 2.920 1.530 0.4205 -0.1463 1.2406 12LYS HD2 187 3.763 3.027 1.419 1.0552 -0.3899 0.1321 12LYS CE 188 3.630 2.864 1.484 0.0231 0.6962 -0.1351 12LYS HE1 189 3.591 2.823 1.577 0.6530 0.3609 -0.0097 12LYS HE2 190 3.669 2.785 1.419 -0.0139 -0.3258 1.0367 12LYS NZ 191 3.517 2.934 1.416 -0.6826 0.3740 0.2153 12LYS HZ1 192 3.435 2.881 1.391 0.2267 -1.3846 0.8051 12LYS HZ2 193 3.480 3.010 1.471 -0.0721 0.7250 0.1575 12LYS HZ3 194 3.556 2.971 1.330 1.6389 -3.9031 -0.8778 12LYS C 195 3.761 3.266 1.854 -1.4897 0.0375 0.1325 12LYS O 196 3.872 3.253 1.904 -0.4017 0.3071 -0.1618 13LYS N 197 3.652 3.240 1.915 0.4312 -0.2893 0.0943 13LYS H 198 3.569 3.273 1.868 0.8154 -1.0132 -1.1302 13LYS CA 199 3.634 3.168 2.039 -0.6968 0.0971 0.4134 13LYS HA 200 3.731 3.146 2.085 -1.1498 -1.0642 0.8518 13LYS CB 201 3.547 3.249 2.132 -0.0889 0.1275 -0.7724 13LYS HB1 202 3.559 3.191 2.223 -2.1144 -1.2450 -1.2930 13LYS HB2 203 3.443 3.242 2.100 -1.0232 0.5534 1.8955 13LYS CG 204 3.598 3.391 2.158 0.3548 0.4403 0.1698 13LYS HG1 205 3.586 3.448 2.067 0.8852 0.5812 0.1859 13LYS HG2 206 3.705 3.378 2.174 0.1607 -1.1208 0.4022 13LYS CD 207 3.525 3.456 2.282 -0.2236 -0.2409 -0.1847 13LYS HD1 208 3.577 3.550 2.301 -1.2711 0.7196 -1.8056 13LYS HD2 209 3.540 3.387 2.365 1.5680 -1.2752 -1.2936 13LYS CE 210 3.379 3.485 2.255 -0.3855 0.3808 0.0259 13LYS HE1 211 3.338 3.498 2.355 2.0206 -2.3415 1.5409 13LYS HE2 212 3.334 3.394 2.214 1.8384 -0.2852 -1.1224 13LYS NZ 213 3.359 3.603 2.163 -0.1925 0.5235 0.3635 13LYS HZ1 214 3.262 3.626 2.144 -0.3454 0.6760 1.2899 13LYS HZ2 215 3.411 3.687 2.187 -3.5348 2.5025 1.3837 13LYS HZ3 216 3.399 3.582 2.073 -1.6208 -1.4457 0.1411 13LYS C 217 3.569 3.032 2.009 -0.5300 0.1838 -0.3068 13LYS O 218 3.584 2.977 1.905 -0.4024 -0.4723 -0.8707 14CYS N 219 3.487 2.984 2.101 0.0408 -0.4101 -0.1447 14CYS H 220 3.498 3.020 2.195 3.5248 -1.8274 0.1386 14CYS CA 221 3.383 2.893 2.073 0.0178 -0.3154 -0.3966 14CYS HA 222 3.391 2.843 1.976 -0.2207 -0.7061 -0.2188 14CYS CB 223 3.244 2.971 2.076 -0.3232 0.2197 -0.2169 14CYS HB1 224 3.236 3.043 2.156 1.4360 0.6220 -0.3797 14CYS HB2 225 3.169 2.895 2.100 0.5864 0.0286 2.2004 14CYS SG 226 3.194 3.049 1.911 -0.1818 0.3015 -0.0426 14CYS C 227 3.387 2.777 2.175 0.3788 -0.5773 0.4525 14CYS O 228 3.427 2.800 2.288 0.4525 0.4570 -0.4863 15ASN N 229 3.371 2.648 2.129 -0.1477 -0.3455 -0.1443 15ASN H 230 3.341 2.637 2.033 -0.8709 -0.7276 0.1241 15ASN CA 231 3.429 2.527 2.181 -0.5169 -0.2854 -0.6623 15ASN HA 232 3.493 2.553 2.265 0.1454 2.3506 -1.8794 15ASN CB 233 3.328 2.429 2.239 -0.1827 -0.0666 0.0597 15ASN HB1 234 3.343 2.324 2.213 -0.4609 -0.2103 0.4764 15ASN HB2 235 3.232 2.444 2.189 0.9855 -0.2243 -2.3955 15ASN CG 236 3.325 2.435 2.390 0.0209 0.4588 -0.1854 15ASN OD1 237 3.404 2.370 2.460 -0.4244 0.7137 0.6764 15ASN ND2 238 3.251 2.536 2.433 -0.2206 0.6385 -0.4135 15ASN HD21 239 3.201 2.593 2.367 -1.1686 0.5469 0.2036 15ASN HD22 240 3.250 2.560 2.531 -0.3451 1.8154 -0.6960 15ASN C 241 3.513 2.459 2.082 0.6633 -0.3146 0.0380 15ASN OC1 242 3.455 2.435 1.977 -0.1124 -0.2571 0.1414 15ASN OC2 243 3.631 2.441 2.117 -0.4549 -0.2400 -0.1181 4.71220 4.71220 3.33203 0.00000 0.00000 0.00000 0.00000 2.35610 2.35610