USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0647 (180deg=-0.0647) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -95:sc= 1.28 USER MOD Single : A 16 SER OG : rot -39:sc= -0.33 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0385 (180deg=-0.272) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0812 X(o=-0.081,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.982 7.465 0.674 1.00 0.00 N ATOM 2 CA GLY A 1 6.079 8.562 0.362 1.00 0.00 C ATOM 3 C GLY A 1 5.524 8.487 -1.051 1.00 0.00 C ATOM 4 O GLY A 1 5.085 9.492 -1.604 1.00 0.00 O ATOM 0 H2 GLY A 1 7.329 7.568 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.252 8.559 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.606 9.508 0.490 1.00 0.00 H new ATOM 8 N ILE A 2 5.542 7.294 -1.630 1.00 0.00 N ATOM 9 CA ILE A 2 5.036 7.088 -2.982 1.00 0.00 C ATOM 10 C ILE A 2 4.020 5.949 -2.983 1.00 0.00 C ATOM 11 O ILE A 2 4.286 4.884 -2.432 1.00 0.00 O ATOM 12 CB ILE A 2 6.188 6.752 -3.963 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.236 7.868 -3.957 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.653 6.532 -5.373 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.465 7.557 -4.788 1.00 0.00 C ATOM 0 H ILE A 2 5.903 6.451 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 2 4.559 8.011 -3.312 1.00 0.00 H new ATOM 0 HB ILE A 2 6.661 5.828 -3.630 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.779 8.785 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.543 8.060 -2.929 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.480 6.298 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.944 5.704 -5.368 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.152 7.437 -5.717 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.161 8.394 -4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.947 6.659 -4.403 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.171 7.395 -5.825 1.00 0.00 H new ATOM 27 N PRO A 3 2.839 6.158 -3.582 1.00 0.00 N ATOM 28 CA PRO A 3 1.793 5.134 -3.631 1.00 0.00 C ATOM 29 C PRO A 3 2.235 3.893 -4.406 1.00 0.00 C ATOM 30 O PRO A 3 2.622 3.980 -5.570 1.00 0.00 O ATOM 31 CB PRO A 3 0.630 5.829 -4.350 1.00 0.00 C ATOM 32 CG PRO A 3 1.248 6.977 -5.074 1.00 0.00 C ATOM 33 CD PRO A 3 2.425 7.406 -4.245 1.00 0.00 C ATOM 0 HA PRO A 3 1.534 4.774 -2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.132 5.149 -5.042 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.124 6.171 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.563 6.683 -6.075 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.535 7.793 -5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.223 7.819 -4.862 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.150 8.175 -3.522 1.00 0.00 H new ATOM 41 N CYS A 4 2.171 2.741 -3.748 1.00 0.00 N ATOM 42 CA CYS A 4 2.559 1.481 -4.367 1.00 0.00 C ATOM 43 C CYS A 4 1.499 1.033 -5.368 1.00 0.00 C ATOM 44 O CYS A 4 1.810 0.411 -6.382 1.00 0.00 O ATOM 45 CB CYS A 4 2.784 0.406 -3.296 1.00 0.00 C ATOM 46 SG CYS A 4 3.955 0.912 -1.991 1.00 0.00 S ATOM 0 H CYS A 4 1.853 2.655 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 4 3.496 1.630 -4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.827 0.156 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.155 -0.500 -3.775 1.00 0.00 H new ATOM 51 N GLY A 5 0.244 1.366 -5.081 1.00 0.00 N ATOM 52 CA GLY A 5 -0.838 1.004 -5.975 1.00 0.00 C ATOM 53 C GLY A 5 -1.960 0.276 -5.270 1.00 0.00 C ATOM 54 O GLY A 5 -3.134 0.587 -5.470 1.00 0.00 O ATOM 0 H GLY A 5 -0.041 1.879 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.233 1.905 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.448 0.374 -6.774 1.00 0.00 H new ATOM 58 N GLU A 6 -1.598 -0.695 -4.450 1.00 0.00 N ATOM 59 CA GLU A 6 -2.576 -1.484 -3.714 1.00 0.00 C ATOM 60 C GLU A 6 -3.313 -0.632 -2.686 1.00 0.00 C ATOM 61 O GLU A 6 -2.740 0.287 -2.093 1.00 0.00 O ATOM 62 CB GLU A 6 -1.898 -2.657 -3.005 1.00 0.00 C ATOM 63 CG GLU A 6 -1.066 -3.538 -3.920 1.00 0.00 C ATOM 64 CD GLU A 6 -0.435 -4.696 -3.179 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.248 -4.452 -2.160 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.607 -5.847 -3.611 1.00 0.00 O ATOM 0 H GLU A 6 -0.628 -0.959 -4.275 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.298 -1.865 -4.436 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.258 -2.268 -2.213 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.662 -3.269 -2.526 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.695 -3.922 -4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.285 -2.938 -4.387 1.00 0.00 H new ATOM 73 N SER A 7 -4.577 -0.954 -2.465 1.00 0.00 N ATOM 74 CA SER A 7 -5.383 -0.245 -1.491 1.00 0.00 C ATOM 75 C SER A 7 -5.793 -1.216 -0.396 1.00 0.00 C ATOM 76 O SER A 7 -6.237 -2.328 -0.680 1.00 0.00 O ATOM 77 CB SER A 7 -6.620 0.353 -2.145 1.00 0.00 C ATOM 78 OG SER A 7 -6.398 0.605 -3.521 1.00 0.00 O ATOM 0 H SER A 7 -5.067 -1.706 -2.951 1.00 0.00 H new ATOM 0 HA SER A 7 -4.798 0.571 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.462 -0.329 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.889 1.281 -1.641 1.00 0.00 H new ATOM 0 HG SER A 7 -7.208 0.987 -3.918 1.00 0.00 H new ATOM 84 N CYS A 8 -5.637 -0.792 0.845 1.00 0.00 N ATOM 85 CA CYS A 8 -5.967 -1.623 2.003 1.00 0.00 C ATOM 86 C CYS A 8 -7.463 -1.883 2.097 1.00 0.00 C ATOM 87 O CYS A 8 -7.914 -2.756 2.834 1.00 0.00 O ATOM 88 CB CYS A 8 -5.462 -0.957 3.280 1.00 0.00 C ATOM 89 SG CYS A 8 -3.866 -0.103 3.068 1.00 0.00 S ATOM 0 H CYS A 8 -5.280 0.133 1.085 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.473 -2.587 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.206 -0.240 3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.361 -1.712 4.059 1.00 0.00 H new ATOM 94 N VAL A 9 -8.218 -1.117 1.337 1.00 0.00 N ATOM 95 CA VAL A 9 -9.666 -1.249 1.306 1.00 0.00 C ATOM 96 C VAL A 9 -10.069 -2.471 0.486 1.00 0.00 C ATOM 97 O VAL A 9 -11.048 -3.148 0.794 1.00 0.00 O ATOM 98 CB VAL A 9 -10.330 0.012 0.702 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.847 -0.079 0.781 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.831 1.268 1.402 1.00 0.00 C ATOM 0 H VAL A 9 -7.851 -0.388 0.725 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.009 -1.368 2.334 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.050 0.069 -0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.288 0.820 0.350 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.188 -0.953 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.152 -0.169 1.824 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.309 2.144 0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.075 1.215 2.463 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.750 1.347 1.282 1.00 0.00 H new ATOM 110 N TRP A 10 -9.307 -2.735 -0.570 1.00 0.00 N ATOM 111 CA TRP A 10 -9.580 -3.861 -1.452 1.00 0.00 C ATOM 112 C TRP A 10 -8.870 -5.128 -0.983 1.00 0.00 C ATOM 113 O TRP A 10 -9.451 -6.212 -0.989 1.00 0.00 O ATOM 114 CB TRP A 10 -9.144 -3.533 -2.885 1.00 0.00 C ATOM 115 CG TRP A 10 -9.940 -2.441 -3.539 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.230 -1.208 -3.028 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.548 -2.489 -4.835 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.980 -0.488 -3.924 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.188 -1.253 -5.043 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.611 -3.457 -5.842 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.883 -0.961 -6.213 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.302 -3.167 -7.003 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.929 -1.927 -7.182 1.00 0.00 C ATOM 0 H TRP A 10 -8.493 -2.181 -0.836 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.655 -4.041 -1.427 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.093 -3.244 -2.875 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.221 -4.436 -3.491 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.915 -0.851 -2.059 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.326 0.461 -3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.128 -4.415 -5.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.369 -0.006 -6.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.360 -3.909 -7.786 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.459 -1.729 -8.102 1.00 0.00 H new ATOM 134 N ILE A 11 -7.604 -4.989 -0.606 1.00 0.00 N ATOM 135 CA ILE A 11 -6.807 -6.128 -0.168 1.00 0.00 C ATOM 136 C ILE A 11 -5.539 -5.644 0.539 1.00 0.00 C ATOM 137 O ILE A 11 -4.950 -4.644 0.131 1.00 0.00 O ATOM 138 CB ILE A 11 -6.433 -7.024 -1.386 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.593 -8.234 -0.956 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.694 -6.214 -2.446 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.260 -9.182 -2.088 1.00 0.00 C ATOM 0 H ILE A 11 -7.108 -4.098 -0.595 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.397 -6.718 0.533 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.362 -7.397 -1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.665 -7.879 -0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.132 -8.782 -0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.443 -6.860 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.331 -5.400 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.780 -5.803 -2.018 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.665 -10.011 -1.705 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.182 -9.568 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.693 -8.651 -2.852 1.00 0.00 H new ATOM 153 N PRO A 12 -5.107 -6.332 1.618 1.00 0.00 N ATOM 154 CA PRO A 12 -3.904 -5.946 2.359 1.00 0.00 C ATOM 155 C PRO A 12 -2.693 -5.821 1.442 1.00 0.00 C ATOM 156 O PRO A 12 -2.584 -6.528 0.439 1.00 0.00 O ATOM 157 CB PRO A 12 -3.699 -7.083 3.357 1.00 0.00 C ATOM 158 CG PRO A 12 -5.038 -7.721 3.504 1.00 0.00 C ATOM 159 CD PRO A 12 -5.755 -7.522 2.196 1.00 0.00 C ATOM 0 HA PRO A 12 -4.017 -4.972 2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.960 -7.797 2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.335 -6.707 4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.939 -8.782 3.734 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.595 -7.268 4.324 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.650 -8.390 1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.823 -7.363 2.345 1.00 0.00 H new ATOM 167 N CYS A 13 -1.814 -4.897 1.782 1.00 0.00 N ATOM 168 CA CYS A 13 -0.622 -4.623 0.989 1.00 0.00 C ATOM 169 C CYS A 13 0.288 -5.834 0.836 1.00 0.00 C ATOM 170 O CYS A 13 1.079 -6.150 1.725 1.00 0.00 O ATOM 171 CB CYS A 13 0.176 -3.491 1.630 1.00 0.00 C ATOM 172 SG CYS A 13 -0.785 -1.977 1.932 1.00 0.00 S ATOM 0 H CYS A 13 -1.903 -4.314 2.614 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.971 -4.345 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.586 -3.842 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.022 -3.248 0.987 1.00 0.00 H new ATOM 177 N ILE A 14 0.240 -6.457 -0.329 1.00 0.00 N ATOM 178 CA ILE A 14 1.122 -7.573 -0.621 1.00 0.00 C ATOM 179 C ILE A 14 2.515 -6.991 -0.776 1.00 0.00 C ATOM 180 O ILE A 14 3.534 -7.594 -0.415 1.00 0.00 O ATOM 181 CB ILE A 14 0.706 -8.319 -1.910 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.749 -8.798 -1.808 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.638 -9.494 -2.180 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.008 -9.737 -0.646 1.00 0.00 C ATOM 0 H ILE A 14 -0.398 -6.210 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 14 1.077 -8.307 0.184 1.00 0.00 H new ATOM 0 HB ILE A 14 0.784 -7.624 -2.746 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.401 -7.930 -1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.021 -9.301 -2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.326 -10.004 -3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.658 -9.129 -2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.597 -10.191 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.058 -10.030 -0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.384 -10.624 -0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.769 -9.232 0.290 1.00 0.00 H new ATOM 196 N SER A 15 2.519 -5.763 -1.280 1.00 0.00 N ATOM 197 CA SER A 15 3.723 -4.987 -1.484 1.00 0.00 C ATOM 198 C SER A 15 4.441 -4.718 -0.165 1.00 0.00 C ATOM 199 O SER A 15 5.577 -4.244 -0.153 1.00 0.00 O ATOM 200 CB SER A 15 3.370 -3.677 -2.175 1.00 0.00 C ATOM 201 OG SER A 15 2.286 -3.033 -1.523 1.00 0.00 O ATOM 0 H SER A 15 1.668 -5.276 -1.561 1.00 0.00 H new ATOM 0 HA SER A 15 4.402 -5.560 -2.115 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.239 -3.019 -2.180 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.110 -3.869 -3.216 1.00 0.00 H new ATOM 0 HG SER A 15 1.447 -3.271 -1.970 1.00 0.00 H new ATOM 207 N SER A 16 3.797 -5.044 0.950 1.00 0.00 N ATOM 208 CA SER A 16 4.425 -4.859 2.250 1.00 0.00 C ATOM 209 C SER A 16 5.701 -5.687 2.314 1.00 0.00 C ATOM 210 O SER A 16 6.648 -5.336 3.016 1.00 0.00 O ATOM 211 CB SER A 16 3.476 -5.234 3.390 1.00 0.00 C ATOM 212 OG SER A 16 2.493 -4.228 3.568 1.00 0.00 O ATOM 0 H SER A 16 2.854 -5.432 0.980 1.00 0.00 H new ATOM 0 HA SER A 16 4.671 -3.804 2.372 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.994 -6.187 3.172 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.041 -5.366 4.313 1.00 0.00 H new ATOM 0 HG SER A 16 2.902 -3.346 3.446 1.00 0.00 H new ATOM 218 N ALA A 17 5.725 -6.773 1.539 1.00 0.00 N ATOM 219 CA ALA A 17 6.887 -7.643 1.471 1.00 0.00 C ATOM 220 C ALA A 17 8.106 -6.886 0.948 1.00 0.00 C ATOM 221 O ALA A 17 9.237 -7.175 1.326 1.00 0.00 O ATOM 222 CB ALA A 17 6.597 -8.852 0.595 1.00 0.00 C ATOM 0 H ALA A 17 4.946 -7.067 0.949 1.00 0.00 H new ATOM 0 HA ALA A 17 7.109 -7.990 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.478 -9.492 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.760 -9.412 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.345 -8.520 -0.412 1.00 0.00 H new ATOM 228 N ILE A 18 7.863 -5.907 0.085 1.00 0.00 N ATOM 229 CA ILE A 18 8.947 -5.107 -0.475 1.00 0.00 C ATOM 230 C ILE A 18 9.086 -3.762 0.239 1.00 0.00 C ATOM 231 O ILE A 18 9.789 -2.866 -0.233 1.00 0.00 O ATOM 232 CB ILE A 18 8.803 -4.888 -2.003 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.434 -4.300 -2.361 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.030 -6.199 -2.741 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.288 -3.941 -3.825 1.00 0.00 C ATOM 0 H ILE A 18 6.932 -5.648 -0.241 1.00 0.00 H new ATOM 0 HA ILE A 18 9.857 -5.684 -0.310 1.00 0.00 H new ATOM 0 HB ILE A 18 9.560 -4.168 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.659 -5.018 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.263 -3.408 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.927 -6.035 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.032 -6.569 -2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.294 -6.933 -2.414 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.294 -3.531 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.039 -3.199 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.426 -4.834 -4.434 1.00 0.00 H new ATOM 247 N GLY A 19 8.459 -3.634 1.408 1.00 0.00 N ATOM 248 CA GLY A 19 8.588 -2.412 2.176 1.00 0.00 C ATOM 249 C GLY A 19 7.392 -1.474 2.118 1.00 0.00 C ATOM 250 O GLY A 19 7.408 -0.435 2.783 1.00 0.00 O ATOM 0 H GLY A 19 7.869 -4.350 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.771 -2.676 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.468 -1.873 1.824 1.00 0.00 H new ATOM 254 N CYS A 20 6.363 -1.804 1.350 1.00 0.00 N ATOM 255 CA CYS A 20 5.190 -0.933 1.276 1.00 0.00 C ATOM 256 C CYS A 20 4.387 -1.015 2.570 1.00 0.00 C ATOM 257 O CYS A 20 4.237 -2.087 3.153 1.00 0.00 O ATOM 258 CB CYS A 20 4.305 -1.279 0.080 1.00 0.00 C ATOM 259 SG CYS A 20 4.993 -0.775 -1.532 1.00 0.00 S ATOM 0 H CYS A 20 6.312 -2.648 0.780 1.00 0.00 H new ATOM 0 HA CYS A 20 5.545 0.089 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.134 -2.355 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.333 -0.803 0.212 1.00 0.00 H new ATOM 264 N SER A 21 3.881 0.115 3.027 1.00 0.00 N ATOM 265 CA SER A 21 3.115 0.154 4.257 1.00 0.00 C ATOM 266 C SER A 21 1.773 0.837 4.022 1.00 0.00 C ATOM 267 O SER A 21 1.685 1.800 3.259 1.00 0.00 O ATOM 268 CB SER A 21 3.916 0.881 5.341 1.00 0.00 C ATOM 269 OG SER A 21 3.258 0.834 6.596 1.00 0.00 O ATOM 0 H SER A 21 3.987 1.018 2.564 1.00 0.00 H new ATOM 0 HA SER A 21 2.921 -0.865 4.592 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.903 0.428 5.430 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.067 1.920 5.047 1.00 0.00 H new ATOM 0 HG SER A 21 3.796 1.305 7.266 1.00 0.00 H new ATOM 275 N CYS A 22 0.734 0.325 4.666 1.00 0.00 N ATOM 276 CA CYS A 22 -0.604 0.877 4.521 1.00 0.00 C ATOM 277 C CYS A 22 -0.702 2.241 5.193 1.00 0.00 C ATOM 278 O CYS A 22 -0.595 2.356 6.416 1.00 0.00 O ATOM 279 CB CYS A 22 -1.645 -0.074 5.122 1.00 0.00 C ATOM 280 SG CYS A 22 -3.366 0.500 4.938 1.00 0.00 S ATOM 0 H CYS A 22 0.793 -0.475 5.296 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.805 0.997 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.546 -1.051 4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.429 -0.210 6.182 1.00 0.00 H new ATOM 285 N LYS A 23 -0.913 3.272 4.391 1.00 0.00 N ATOM 286 CA LYS A 23 -1.041 4.627 4.894 1.00 0.00 C ATOM 287 C LYS A 23 -2.305 5.247 4.326 1.00 0.00 C ATOM 288 O LYS A 23 -2.467 5.309 3.113 1.00 0.00 O ATOM 289 CB LYS A 23 0.174 5.481 4.496 1.00 0.00 C ATOM 290 CG LYS A 23 1.528 4.836 4.780 1.00 0.00 C ATOM 291 CD LYS A 23 1.710 4.494 6.252 1.00 0.00 C ATOM 292 CE LYS A 23 1.694 5.732 7.132 1.00 0.00 C ATOM 293 NZ LYS A 23 1.831 5.383 8.572 1.00 0.00 N ATOM 0 H LYS A 23 -1.000 3.192 3.378 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.092 4.594 5.982 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.110 5.705 3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.122 6.432 5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.628 3.929 4.184 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.323 5.513 4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.917 3.816 6.567 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.654 3.966 6.387 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.506 6.397 6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.763 6.278 6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.816 6.252 9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.042 4.768 8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.731 4.884 8.724 1.00 0.00 H new ATOM 307 N SER A 24 -3.197 5.696 5.198 1.00 0.00 N ATOM 308 CA SER A 24 -4.453 6.312 4.774 1.00 0.00 C ATOM 309 C SER A 24 -5.263 5.370 3.875 1.00 0.00 C ATOM 310 O SER A 24 -5.882 5.800 2.902 1.00 0.00 O ATOM 311 CB SER A 24 -4.171 7.636 4.057 1.00 0.00 C ATOM 312 OG SER A 24 -3.363 8.481 4.861 1.00 0.00 O ATOM 0 H SER A 24 -3.076 5.646 6.210 1.00 0.00 H new ATOM 0 HA SER A 24 -5.052 6.511 5.663 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.671 7.442 3.108 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.111 8.137 3.825 1.00 0.00 H new ATOM 0 HG SER A 24 -3.193 9.320 4.385 1.00 0.00 H new ATOM 318 N LYS A 25 -5.250 4.081 4.229 1.00 0.00 N ATOM 319 CA LYS A 25 -5.975 3.031 3.500 1.00 0.00 C ATOM 320 C LYS A 25 -5.355 2.712 2.135 1.00 0.00 C ATOM 321 O LYS A 25 -5.951 1.977 1.341 1.00 0.00 O ATOM 322 CB LYS A 25 -7.457 3.395 3.330 1.00 0.00 C ATOM 323 CG LYS A 25 -8.252 3.362 4.626 1.00 0.00 C ATOM 324 CD LYS A 25 -8.300 1.961 5.218 1.00 0.00 C ATOM 325 CE LYS A 25 -9.156 1.911 6.474 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.577 2.259 6.196 1.00 0.00 N ATOM 0 H LYS A 25 -4.732 3.732 5.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.894 2.132 4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.529 4.393 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.911 2.705 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.804 4.047 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.267 3.714 4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.698 1.267 4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.288 1.630 5.453 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.106 0.912 6.907 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.752 2.601 7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.169 1.972 7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.661 3.286 6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.895 1.762 5.339 1.00 0.00 H new ATOM 340 N VAL A 26 -4.159 3.221 1.873 1.00 0.00 N ATOM 341 CA VAL A 26 -3.472 2.944 0.615 1.00 0.00 C ATOM 342 C VAL A 26 -2.003 2.621 0.871 1.00 0.00 C ATOM 343 O VAL A 26 -1.358 3.235 1.716 1.00 0.00 O ATOM 344 CB VAL A 26 -3.598 4.104 -0.404 1.00 0.00 C ATOM 345 CG1 VAL A 26 -4.909 4.004 -1.167 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.497 5.456 0.283 1.00 0.00 C ATOM 0 H VAL A 26 -3.644 3.827 2.512 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.962 2.077 0.172 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.770 4.017 -1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.980 4.827 -1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.946 3.056 -1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.743 4.057 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.589 6.249 -0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.297 5.552 1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.533 5.538 0.784 1.00 0.00 H new ATOM 356 N CYS A 27 -1.492 1.628 0.167 1.00 0.00 N ATOM 357 CA CYS A 27 -0.112 1.192 0.341 1.00 0.00 C ATOM 358 C CYS A 27 0.875 2.214 -0.219 1.00 0.00 C ATOM 359 O CYS A 27 0.789 2.596 -1.388 1.00 0.00 O ATOM 360 CB CYS A 27 0.071 -0.158 -0.345 1.00 0.00 C ATOM 361 SG CYS A 27 -1.245 -1.350 0.062 1.00 0.00 S ATOM 0 H CYS A 27 -2.013 1.103 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 27 0.094 1.097 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.098 -0.010 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.035 -0.578 -0.057 1.00 0.00 H new ATOM 366 N TYR A 28 1.813 2.648 0.619 1.00 0.00 N ATOM 367 CA TYR A 28 2.823 3.620 0.216 1.00 0.00 C ATOM 368 C TYR A 28 4.222 3.129 0.547 1.00 0.00 C ATOM 369 O TYR A 28 4.423 2.339 1.471 1.00 0.00 O ATOM 370 CB TYR A 28 2.615 4.975 0.900 1.00 0.00 C ATOM 371 CG TYR A 28 1.656 5.910 0.195 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.398 5.488 -0.214 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.018 7.227 -0.058 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.468 6.350 -0.856 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.155 8.096 -0.698 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.086 7.652 -1.094 1.00 0.00 C ATOM 377 OH TYR A 28 -0.949 8.512 -1.733 1.00 0.00 O ATOM 0 H TYR A 28 1.894 2.339 1.588 1.00 0.00 H new ATOM 0 HA TYR A 28 2.717 3.741 -0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.250 4.801 1.912 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.581 5.471 0.990 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.092 4.469 -0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.991 7.578 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.442 6.005 -1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.452 9.117 -0.886 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.527 9.392 -1.822 1.00 0.00 H new ATOM 387 N ARG A 29 5.179 3.628 -0.209 1.00 0.00 N ATOM 388 CA ARG A 29 6.579 3.296 -0.032 1.00 0.00 C ATOM 389 C ARG A 29 7.414 4.532 -0.330 1.00 0.00 C ATOM 390 O ARG A 29 7.340 5.079 -1.425 1.00 0.00 O ATOM 391 CB ARG A 29 6.981 2.147 -0.968 1.00 0.00 C ATOM 392 CG ARG A 29 8.456 1.777 -0.903 1.00 0.00 C ATOM 393 CD ARG A 29 8.853 1.279 0.475 1.00 0.00 C ATOM 394 NE ARG A 29 10.274 0.930 0.545 1.00 0.00 N ATOM 395 CZ ARG A 29 10.884 0.496 1.649 1.00 0.00 C ATOM 396 NH1 ARG A 29 10.195 0.332 2.775 1.00 0.00 N ATOM 397 NH2 ARG A 29 12.184 0.213 1.623 1.00 0.00 N ATOM 0 H ARG A 29 5.005 4.282 -0.972 1.00 0.00 H new ATOM 0 HA ARG A 29 6.750 2.971 0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.386 1.268 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.732 2.424 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.670 1.006 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.060 2.646 -1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.632 2.047 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.252 0.406 0.732 1.00 0.00 H new ATOM 0 HE ARG A 29 10.832 1.025 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.196 0.538 2.796 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.665 -0.000 3.617 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.714 0.328 0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.651 -0.119 2.467 1.00 0.00 H new ATOM 411 N ASN A 30 8.181 4.977 0.663 1.00 0.00 N ATOM 412 CA ASN A 30 9.025 6.168 0.530 1.00 0.00 C ATOM 413 C ASN A 30 8.184 7.379 0.114 1.00 0.00 C ATOM 414 O ASN A 30 8.607 8.205 -0.692 1.00 0.00 O ATOM 415 CB ASN A 30 10.150 5.922 -0.487 1.00 0.00 C ATOM 416 CG ASN A 30 11.281 6.927 -0.364 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.952 6.995 0.663 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.499 7.713 -1.406 1.00 0.00 N ATOM 0 H ASN A 30 8.237 4.528 1.577 1.00 0.00 H new ATOM 0 HA ASN A 30 9.477 6.378 1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.546 4.916 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.739 5.966 -1.495 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.246 8.406 -1.374 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.920 7.625 -2.241 1.00 0.00 H new TER 425 ASN A 30