USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 Single : A 1 GLY N :NH3+ -118:sc= 0.0655 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0859 X(o=-0.086,f=-0.025) USER MOD Single : A 3 MET CE :methyl 165:sc= -0.0135 (180deg=-0.278) USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= -0.0323 (180deg=-0.156) USER MOD Single : A 7 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.37) USER MOD Single : A 13 ASN : amide:sc= -2.42! K(o=-2.4!,f=-0.94) USER MOD Single : A 14 LYS NZ :NH3+ 137:sc= -0.556 (180deg=-2.59!) USER MOD Single : A 18 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.89) USER MOD Single : A 19 ASN : amide:sc= -3.92! C(o=-3.9!,f=-5.5!) USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0.0277 (180deg=0.0184) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 22:sc= -1.58! USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0156) USER MOD Single : A 29 CYS SG : rot 150:sc= -0.058 USER MOD Single : A 33 LYS NZ :NH3+ -146:sc= 1.3 (180deg=0.391) USER MOD Single : A 34 SER OG : rot -33:sc= 0.212 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.939 2.887 -3.795 1.00 52.34 N ATOM 2 CA GLY A 1 16.160 3.337 -2.622 1.00 34.12 C ATOM 3 C GLY A 1 16.495 4.761 -2.196 1.00 14.13 C ATOM 4 O GLY A 1 17.266 5.459 -2.877 1.00 41.31 O ATOM 0 H1 GLY A 1 16.292 2.676 -4.581 1.00 52.34 H new ATOM 0 H2 GLY A 1 17.599 3.637 -4.082 1.00 52.34 H new ATOM 0 H3 GLY A 1 17.475 2.030 -3.548 1.00 52.34 H new ATOM 0 HA2 GLY A 1 15.097 3.273 -2.853 1.00 34.12 H new ATOM 0 HA3 GLY A 1 16.346 2.661 -1.788 1.00 34.12 H new ATOM 8 N HIS A 2 15.858 5.188 -1.083 1.00 31.23 N ATOM 9 CA HIS A 2 16.064 6.509 -0.440 1.00 4.42 C ATOM 10 C HIS A 2 15.516 7.655 -1.334 1.00 64.25 C ATOM 11 O HIS A 2 15.755 8.828 -1.064 1.00 23.22 O ATOM 12 CB HIS A 2 17.567 6.725 -0.033 1.00 71.22 C ATOM 13 CG HIS A 2 17.804 7.839 0.969 1.00 55.13 C ATOM 14 ND1 HIS A 2 17.709 7.640 2.329 1.00 34.33 N ATOM 15 CD2 HIS A 2 18.109 9.154 0.808 1.00 35.33 C ATOM 16 CE1 HIS A 2 17.954 8.772 2.953 1.00 32.43 C ATOM 17 NE2 HIS A 2 18.198 9.702 2.058 1.00 72.52 N ATOM 0 H HIS A 2 15.171 4.613 -0.595 1.00 31.23 H new ATOM 0 HA HIS A 2 15.490 6.528 0.487 1.00 4.42 H new ATOM 0 HB2 HIS A 2 17.953 5.794 0.383 1.00 71.22 H new ATOM 0 HB3 HIS A 2 18.145 6.936 -0.933 1.00 71.22 H new ATOM 0 HD2 HIS A 2 18.254 9.669 -0.130 1.00 35.33 H new ATOM 0 HE1 HIS A 2 17.954 8.913 4.024 1.00 32.43 H new ATOM 0 HE2 HIS A 2 18.419 10.677 2.262 1.00 72.52 H new ATOM 26 N MET A 3 14.717 7.297 -2.369 1.00 51.11 N ATOM 27 CA MET A 3 14.181 8.258 -3.352 1.00 54.04 C ATOM 28 C MET A 3 12.631 8.212 -3.340 1.00 52.31 C ATOM 29 O MET A 3 12.030 7.403 -4.062 1.00 5.45 O ATOM 30 CB MET A 3 14.749 7.947 -4.767 1.00 73.54 C ATOM 31 CG MET A 3 14.394 8.992 -5.841 1.00 21.41 C ATOM 32 SD MET A 3 15.005 8.542 -7.484 1.00 53.15 S ATOM 33 CE MET A 3 13.970 7.132 -7.883 1.00 2.24 C ATOM 0 H MET A 3 14.429 6.334 -2.542 1.00 51.11 H new ATOM 0 HA MET A 3 14.492 9.267 -3.082 1.00 54.04 H new ATOM 0 HB2 MET A 3 15.834 7.868 -4.700 1.00 73.54 H new ATOM 0 HB3 MET A 3 14.378 6.974 -5.088 1.00 73.54 H new ATOM 0 HG2 MET A 3 13.311 9.112 -5.881 1.00 21.41 H new ATOM 0 HG3 MET A 3 14.811 9.957 -5.555 1.00 21.41 H new ATOM 0 HE1 MET A 3 14.042 6.918 -8.949 1.00 2.24 H new ATOM 0 HE2 MET A 3 14.304 6.263 -7.315 1.00 2.24 H new ATOM 0 HE3 MET A 3 12.935 7.357 -7.627 1.00 2.24 H new ATOM 43 N PRO A 4 11.962 9.008 -2.443 1.00 4.32 N ATOM 44 CA PRO A 4 10.478 9.077 -2.399 1.00 34.03 C ATOM 45 C PRO A 4 9.907 9.975 -3.521 1.00 53.32 C ATOM 46 O PRO A 4 10.522 10.987 -3.878 1.00 73.41 O ATOM 47 CB PRO A 4 10.214 9.664 -0.990 1.00 33.13 C ATOM 48 CG PRO A 4 11.409 10.541 -0.708 1.00 34.53 C ATOM 49 CD PRO A 4 12.592 9.870 -1.391 1.00 33.43 C ATOM 0 HA PRO A 4 9.994 8.114 -2.562 1.00 34.03 H new ATOM 0 HB2 PRO A 4 9.288 10.238 -0.968 1.00 33.13 H new ATOM 0 HB3 PRO A 4 10.118 8.875 -0.244 1.00 33.13 H new ATOM 0 HG2 PRO A 4 11.254 11.548 -1.096 1.00 34.53 H new ATOM 0 HG3 PRO A 4 11.580 10.635 0.364 1.00 34.53 H new ATOM 0 HD2 PRO A 4 13.269 10.604 -1.829 1.00 33.43 H new ATOM 0 HD3 PRO A 4 13.176 9.278 -0.687 1.00 33.43 H new ATOM 57 N LYS A 5 8.741 9.584 -4.077 1.00 42.22 N ATOM 58 CA LYS A 5 8.030 10.384 -5.093 1.00 34.32 C ATOM 59 C LYS A 5 6.569 9.923 -5.176 1.00 2.25 C ATOM 60 O LYS A 5 6.247 8.995 -5.924 1.00 1.35 O ATOM 61 CB LYS A 5 8.749 10.296 -6.475 1.00 22.52 C ATOM 62 CG LYS A 5 8.077 11.118 -7.603 1.00 72.44 C ATOM 63 CD LYS A 5 8.885 11.152 -8.924 1.00 0.23 C ATOM 64 CE LYS A 5 8.140 11.906 -10.045 1.00 54.51 C ATOM 65 NZ LYS A 5 7.731 13.277 -9.627 1.00 34.24 N ATOM 0 H LYS A 5 8.270 8.712 -3.836 1.00 42.22 H new ATOM 0 HA LYS A 5 8.041 11.434 -4.800 1.00 34.32 H new ATOM 0 HB2 LYS A 5 9.777 10.637 -6.357 1.00 22.52 H new ATOM 0 HB3 LYS A 5 8.793 9.251 -6.781 1.00 22.52 H new ATOM 0 HG2 LYS A 5 7.090 10.702 -7.803 1.00 72.44 H new ATOM 0 HG3 LYS A 5 7.927 12.140 -7.254 1.00 72.44 H new ATOM 0 HD2 LYS A 5 9.849 11.629 -8.746 1.00 0.23 H new ATOM 0 HD3 LYS A 5 9.090 10.132 -9.249 1.00 0.23 H new ATOM 0 HE2 LYS A 5 8.781 11.972 -10.924 1.00 54.51 H new ATOM 0 HE3 LYS A 5 7.256 11.338 -10.337 1.00 54.51 H new ATOM 0 HZ1 LYS A 5 7.357 13.793 -10.449 1.00 34.24 H new ATOM 0 HZ2 LYS A 5 6.995 13.212 -8.895 1.00 34.24 H new ATOM 0 HZ3 LYS A 5 8.555 13.784 -9.246 1.00 34.24 H new ATOM 79 N ILE A 6 5.715 10.567 -4.347 1.00 55.24 N ATOM 80 CA ILE A 6 4.265 10.267 -4.193 1.00 52.51 C ATOM 81 C ILE A 6 4.041 8.956 -3.397 1.00 42.24 C ATOM 82 O ILE A 6 3.220 8.923 -2.463 1.00 2.25 O ATOM 83 CB ILE A 6 3.462 10.268 -5.559 1.00 24.22 C ATOM 84 CG1 ILE A 6 3.567 11.674 -6.235 1.00 20.51 C ATOM 85 CG2 ILE A 6 1.982 9.855 -5.369 1.00 24.33 C ATOM 86 CD1 ILE A 6 2.853 11.818 -7.570 1.00 22.14 C ATOM 0 H ILE A 6 6.021 11.333 -3.747 1.00 55.24 H new ATOM 0 HA ILE A 6 3.851 11.092 -3.613 1.00 52.51 H new ATOM 0 HB ILE A 6 3.914 9.521 -6.212 1.00 24.22 H new ATOM 0 HG12 ILE A 6 3.166 12.418 -5.547 1.00 20.51 H new ATOM 0 HG13 ILE A 6 4.621 11.909 -6.380 1.00 20.51 H new ATOM 0 HG21 ILE A 6 1.473 9.871 -6.333 1.00 24.33 H new ATOM 0 HG22 ILE A 6 1.936 8.850 -4.951 1.00 24.33 H new ATOM 0 HG23 ILE A 6 1.494 10.554 -4.690 1.00 24.33 H new ATOM 0 HD11 ILE A 6 2.991 12.831 -7.949 1.00 22.14 H new ATOM 0 HD12 ILE A 6 3.267 11.105 -8.283 1.00 22.14 H new ATOM 0 HD13 ILE A 6 1.789 11.622 -7.437 1.00 22.14 H new ATOM 98 N ASN A 7 4.754 7.876 -3.786 1.00 73.11 N ATOM 99 CA ASN A 7 4.788 6.621 -3.033 1.00 23.00 C ATOM 100 C ASN A 7 5.502 6.836 -1.684 1.00 34.41 C ATOM 101 O ASN A 7 6.734 6.852 -1.606 1.00 63.40 O ATOM 102 CB ASN A 7 5.423 5.465 -3.882 1.00 20.25 C ATOM 103 CG ASN A 7 6.835 5.766 -4.427 1.00 42.12 C ATOM 104 OD1 ASN A 7 7.844 5.492 -3.773 1.00 12.32 O ATOM 105 ND2 ASN A 7 6.923 6.289 -5.645 1.00 53.12 N ATOM 0 H ASN A 7 5.320 7.859 -4.634 1.00 73.11 H new ATOM 0 HA ASN A 7 3.767 6.307 -2.815 1.00 23.00 H new ATOM 0 HB2 ASN A 7 5.469 4.565 -3.268 1.00 20.25 H new ATOM 0 HB3 ASN A 7 4.764 5.245 -4.722 1.00 20.25 H new ATOM 0 HD21 ASN A 7 7.838 6.471 -6.057 1.00 53.12 H new ATOM 0 HD22 ASN A 7 6.075 6.508 -6.168 1.00 53.12 H new ATOM 112 N GLU A 8 4.696 7.128 -0.636 1.00 62.13 N ATOM 113 CA GLU A 8 5.149 7.049 0.762 1.00 14.21 C ATOM 114 C GLU A 8 5.124 5.571 1.200 1.00 23.23 C ATOM 115 O GLU A 8 5.921 5.139 2.056 1.00 10.30 O ATOM 116 CB GLU A 8 4.245 7.918 1.685 1.00 52.51 C ATOM 117 CG GLU A 8 4.642 7.917 3.188 1.00 30.33 C ATOM 118 CD GLU A 8 6.116 8.320 3.426 1.00 64.42 C ATOM 119 OE1 GLU A 8 6.465 9.491 3.187 1.00 34.43 O ATOM 120 OE2 GLU A 8 6.938 7.461 3.821 1.00 52.11 O ATOM 0 H GLU A 8 3.725 7.421 -0.740 1.00 62.13 H new ATOM 0 HA GLU A 8 6.164 7.438 0.844 1.00 14.21 H new ATOM 0 HB2 GLU A 8 4.262 8.945 1.321 1.00 52.51 H new ATOM 0 HB3 GLU A 8 3.217 7.566 1.597 1.00 52.51 H new ATOM 0 HG2 GLU A 8 3.992 8.604 3.730 1.00 30.33 H new ATOM 0 HG3 GLU A 8 4.472 6.923 3.602 1.00 30.33 H new ATOM 127 N ASP A 9 4.205 4.810 0.563 1.00 13.42 N ATOM 128 CA ASP A 9 4.155 3.335 0.615 1.00 30.11 C ATOM 129 C ASP A 9 3.984 2.834 2.065 1.00 41.43 C ATOM 130 O ASP A 9 3.628 3.621 2.957 1.00 24.24 O ATOM 131 CB ASP A 9 5.423 2.743 -0.094 1.00 22.11 C ATOM 132 CG ASP A 9 5.153 1.417 -0.810 1.00 35.32 C ATOM 133 OD1 ASP A 9 4.602 1.447 -1.937 1.00 13.13 O ATOM 134 OD2 ASP A 9 5.467 0.344 -0.246 1.00 31.13 O ATOM 0 H ASP A 9 3.465 5.213 -0.011 1.00 13.42 H new ATOM 0 HA ASP A 9 3.279 2.979 0.073 1.00 30.11 H new ATOM 0 HB2 ASP A 9 5.799 3.468 -0.816 1.00 22.11 H new ATOM 0 HB3 ASP A 9 6.209 2.595 0.647 1.00 22.11 H new ATOM 139 N TRP A 10 4.163 1.519 2.278 1.00 73.13 N ATOM 140 CA TRP A 10 4.277 0.933 3.619 1.00 21.41 C ATOM 141 C TRP A 10 4.834 -0.484 3.533 1.00 61.31 C ATOM 142 O TRP A 10 4.500 -1.249 2.624 1.00 3.44 O ATOM 143 CB TRP A 10 2.943 0.981 4.420 1.00 41.42 C ATOM 144 CG TRP A 10 1.729 0.387 3.760 1.00 42.50 C ATOM 145 CD1 TRP A 10 0.855 1.028 2.921 1.00 51.23 C ATOM 146 CD2 TRP A 10 1.234 -0.952 3.896 1.00 34.33 C ATOM 147 NE1 TRP A 10 -0.154 0.178 2.554 1.00 74.23 N ATOM 148 CE2 TRP A 10 0.064 -1.045 3.132 1.00 73.45 C ATOM 149 CE3 TRP A 10 1.669 -2.074 4.596 1.00 54.32 C ATOM 150 CZ2 TRP A 10 -0.676 -2.215 3.040 1.00 24.31 C ATOM 151 CZ3 TRP A 10 0.939 -3.237 4.505 1.00 3.15 C ATOM 152 CH2 TRP A 10 -0.224 -3.302 3.734 1.00 20.12 C ATOM 0 H TRP A 10 4.232 0.835 1.524 1.00 73.13 H new ATOM 0 HA TRP A 10 4.979 1.549 4.181 1.00 21.41 H new ATOM 0 HB2 TRP A 10 3.099 0.467 5.369 1.00 41.42 H new ATOM 0 HB3 TRP A 10 2.726 2.023 4.654 1.00 41.42 H new ATOM 0 HD1 TRP A 10 0.948 2.054 2.597 1.00 51.23 H new ATOM 0 HE1 TRP A 10 -0.940 0.416 1.949 1.00 74.23 H new ATOM 0 HE3 TRP A 10 2.564 -2.032 5.200 1.00 54.32 H new ATOM 0 HZ2 TRP A 10 -1.575 -2.265 2.443 1.00 24.31 H new ATOM 0 HZ3 TRP A 10 1.271 -4.115 5.039 1.00 3.15 H new ATOM 0 HH2 TRP A 10 -0.776 -4.229 3.685 1.00 20.12 H new ATOM 163 N LEU A 11 5.731 -0.796 4.468 1.00 24.02 N ATOM 164 CA LEU A 11 6.350 -2.116 4.596 1.00 62.01 C ATOM 165 C LEU A 11 5.526 -2.892 5.631 1.00 73.23 C ATOM 166 O LEU A 11 5.270 -2.386 6.736 1.00 35.13 O ATOM 167 CB LEU A 11 7.853 -1.950 5.014 1.00 31.42 C ATOM 168 CG LEU A 11 8.862 -3.092 4.620 1.00 22.41 C ATOM 169 CD1 LEU A 11 8.624 -4.419 5.366 1.00 13.20 C ATOM 170 CD2 LEU A 11 8.887 -3.308 3.093 1.00 71.23 C ATOM 0 H LEU A 11 6.053 -0.129 5.169 1.00 24.02 H new ATOM 0 HA LEU A 11 6.352 -2.668 3.656 1.00 62.01 H new ATOM 0 HB2 LEU A 11 8.218 -1.018 4.582 1.00 31.42 H new ATOM 0 HB3 LEU A 11 7.887 -1.834 6.097 1.00 31.42 H new ATOM 0 HG LEU A 11 9.844 -2.745 4.942 1.00 22.41 H new ATOM 0 HD11 LEU A 11 9.358 -5.156 5.041 1.00 13.20 H new ATOM 0 HD12 LEU A 11 8.724 -4.256 6.439 1.00 13.20 H new ATOM 0 HD13 LEU A 11 7.621 -4.785 5.147 1.00 13.20 H new ATOM 0 HD21 LEU A 11 9.592 -4.102 2.849 1.00 71.23 H new ATOM 0 HD22 LEU A 11 7.892 -3.589 2.749 1.00 71.23 H new ATOM 0 HD23 LEU A 11 9.195 -2.386 2.600 1.00 71.23 H new ATOM 182 N CYS A 12 5.072 -4.091 5.248 1.00 4.21 N ATOM 183 CA CYS A 12 4.258 -4.948 6.115 1.00 24.43 C ATOM 184 C CYS A 12 5.084 -5.551 7.278 1.00 74.43 C ATOM 185 O CYS A 12 6.312 -5.599 7.233 1.00 51.24 O ATOM 186 CB CYS A 12 3.638 -6.081 5.284 1.00 42.31 C ATOM 187 SG CYS A 12 2.657 -7.247 6.260 1.00 10.35 S ATOM 0 H CYS A 12 5.259 -4.493 4.329 1.00 4.21 H new ATOM 0 HA CYS A 12 3.475 -4.328 6.551 1.00 24.43 H new ATOM 0 HB2 CYS A 12 3.006 -5.647 4.509 1.00 42.31 H new ATOM 0 HB3 CYS A 12 4.435 -6.626 4.777 1.00 42.31 H new ATOM 192 N ASN A 13 4.382 -6.017 8.326 1.00 73.55 N ATOM 193 CA ASN A 13 4.992 -6.776 9.442 1.00 23.42 C ATOM 194 C ASN A 13 4.603 -8.257 9.329 1.00 44.41 C ATOM 195 O ASN A 13 5.342 -9.138 9.780 1.00 14.25 O ATOM 196 CB ASN A 13 4.555 -6.185 10.811 1.00 74.04 C ATOM 197 CG ASN A 13 3.034 -6.193 10.998 1.00 21.04 C ATOM 198 OD1 ASN A 13 2.448 -7.156 11.476 1.00 14.30 O ATOM 199 ND2 ASN A 13 2.391 -5.105 10.627 1.00 74.24 N ATOM 0 H ASN A 13 3.376 -5.880 8.427 1.00 73.55 H new ATOM 0 HA ASN A 13 6.077 -6.694 9.380 1.00 23.42 H new ATOM 0 HB2 ASN A 13 5.019 -6.757 11.614 1.00 74.04 H new ATOM 0 HB3 ASN A 13 4.922 -5.162 10.895 1.00 74.04 H new ATOM 0 HD21 ASN A 13 1.378 -5.049 10.735 1.00 74.24 H new ATOM 0 HD22 ASN A 13 2.906 -4.318 10.232 1.00 74.24 H new ATOM 206 N LYS A 14 3.432 -8.506 8.705 1.00 72.54 N ATOM 207 CA LYS A 14 2.853 -9.850 8.562 1.00 41.30 C ATOM 208 C LYS A 14 3.628 -10.674 7.512 1.00 51.43 C ATOM 209 O LYS A 14 4.281 -11.667 7.867 1.00 65.04 O ATOM 210 CB LYS A 14 1.345 -9.740 8.206 1.00 51.34 C ATOM 211 CG LYS A 14 0.483 -9.001 9.250 1.00 53.42 C ATOM 212 CD LYS A 14 0.443 -9.664 10.645 1.00 53.23 C ATOM 213 CE LYS A 14 -0.365 -10.976 10.679 1.00 34.12 C ATOM 214 NZ LYS A 14 0.335 -12.131 10.036 1.00 52.41 N ATOM 0 H LYS A 14 2.862 -7.772 8.285 1.00 72.54 H new ATOM 0 HA LYS A 14 2.941 -10.377 9.512 1.00 41.30 H new ATOM 0 HB2 LYS A 14 1.249 -9.227 7.249 1.00 51.34 H new ATOM 0 HB3 LYS A 14 0.944 -10.745 8.071 1.00 51.34 H new ATOM 0 HG2 LYS A 14 0.860 -7.984 9.357 1.00 53.42 H new ATOM 0 HG3 LYS A 14 -0.536 -8.925 8.870 1.00 53.42 H new ATOM 0 HD2 LYS A 14 1.463 -9.866 10.972 1.00 53.23 H new ATOM 0 HD3 LYS A 14 0.012 -8.963 11.360 1.00 53.23 H new ATOM 0 HE2 LYS A 14 -0.587 -11.229 11.716 1.00 34.12 H new ATOM 0 HE3 LYS A 14 -1.320 -10.817 10.178 1.00 34.12 H new ATOM 0 HZ1 LYS A 14 0.219 -12.979 10.626 1.00 52.41 H new ATOM 0 HZ2 LYS A 14 -0.074 -12.305 9.096 1.00 52.41 H new ATOM 0 HZ3 LYS A 14 1.347 -11.913 9.939 1.00 52.41 H new ATOM 228 N CYS A 15 3.565 -10.269 6.222 1.00 34.40 N ATOM 229 CA CYS A 15 4.368 -10.910 5.162 1.00 51.20 C ATOM 230 C CYS A 15 5.720 -10.191 5.005 1.00 1.13 C ATOM 231 O CYS A 15 6.755 -10.821 4.742 1.00 51.31 O ATOM 232 CB CYS A 15 3.582 -10.895 3.848 1.00 60.21 C ATOM 233 SG CYS A 15 3.028 -9.243 3.358 1.00 50.23 S ATOM 0 H CYS A 15 2.971 -9.507 5.895 1.00 34.40 H new ATOM 0 HA CYS A 15 4.571 -11.945 5.437 1.00 51.20 H new ATOM 0 HB2 CYS A 15 4.205 -11.310 3.056 1.00 60.21 H new ATOM 0 HB3 CYS A 15 2.714 -11.547 3.945 1.00 60.21 H new ATOM 238 N GLY A 16 5.693 -8.862 5.200 1.00 23.33 N ATOM 239 CA GLY A 16 6.882 -8.026 5.073 1.00 73.51 C ATOM 240 C GLY A 16 7.137 -7.586 3.643 1.00 44.41 C ATOM 241 O GLY A 16 8.288 -7.542 3.193 1.00 0.40 O ATOM 0 H GLY A 16 4.848 -8.347 5.448 1.00 23.33 H new ATOM 0 HA2 GLY A 16 6.772 -7.145 5.706 1.00 73.51 H new ATOM 0 HA3 GLY A 16 7.749 -8.576 5.440 1.00 73.51 H new ATOM 245 N VAL A 17 6.052 -7.269 2.923 1.00 32.51 N ATOM 246 CA VAL A 17 6.118 -6.836 1.508 1.00 43.31 C ATOM 247 C VAL A 17 6.114 -5.303 1.368 1.00 54.34 C ATOM 248 O VAL A 17 5.789 -4.570 2.306 1.00 70.33 O ATOM 249 CB VAL A 17 4.935 -7.442 0.666 1.00 32.41 C ATOM 250 CG1 VAL A 17 4.975 -8.983 0.685 1.00 74.40 C ATOM 251 CG2 VAL A 17 3.565 -6.919 1.147 1.00 21.22 C ATOM 0 H VAL A 17 5.104 -7.303 3.298 1.00 32.51 H new ATOM 0 HA VAL A 17 7.064 -7.213 1.118 1.00 43.31 H new ATOM 0 HB VAL A 17 5.067 -7.112 -0.364 1.00 32.41 H new ATOM 0 HG11 VAL A 17 4.147 -9.376 0.096 1.00 74.40 H new ATOM 0 HG12 VAL A 17 5.918 -9.328 0.260 1.00 74.40 H new ATOM 0 HG13 VAL A 17 4.889 -9.337 1.712 1.00 74.40 H new ATOM 0 HG21 VAL A 17 2.774 -7.360 0.541 1.00 21.22 H new ATOM 0 HG22 VAL A 17 3.417 -7.193 2.192 1.00 21.22 H new ATOM 0 HG23 VAL A 17 3.535 -5.834 1.049 1.00 21.22 H new ATOM 261 N GLN A 18 6.493 -4.851 0.166 1.00 54.25 N ATOM 262 CA GLN A 18 6.403 -3.453 -0.267 1.00 23.41 C ATOM 263 C GLN A 18 5.205 -3.369 -1.231 1.00 10.20 C ATOM 264 O GLN A 18 5.206 -4.042 -2.267 1.00 11.22 O ATOM 265 CB GLN A 18 7.764 -3.068 -0.945 1.00 2.12 C ATOM 266 CG GLN A 18 7.882 -1.622 -1.494 1.00 11.23 C ATOM 267 CD GLN A 18 7.337 -1.418 -2.918 1.00 5.43 C ATOM 268 OE1 GLN A 18 7.380 -2.330 -3.747 1.00 71.11 O ATOM 269 NE2 GLN A 18 6.805 -0.239 -3.206 1.00 54.50 N ATOM 0 H GLN A 18 6.881 -5.465 -0.550 1.00 54.25 H new ATOM 0 HA GLN A 18 6.241 -2.752 0.552 1.00 23.41 H new ATOM 0 HB2 GLN A 18 8.562 -3.223 -0.219 1.00 2.12 H new ATOM 0 HB3 GLN A 18 7.943 -3.760 -1.768 1.00 2.12 H new ATOM 0 HG2 GLN A 18 7.352 -0.949 -0.819 1.00 11.23 H new ATOM 0 HG3 GLN A 18 8.932 -1.328 -1.478 1.00 11.23 H new ATOM 0 HE21 GLN A 18 6.783 0.497 -2.500 1.00 54.50 H new ATOM 0 HE22 GLN A 18 6.417 -0.067 -4.134 1.00 54.50 H new ATOM 278 N ASN A 19 4.164 -2.587 -0.875 1.00 22.23 N ATOM 279 CA ASN A 19 2.917 -2.524 -1.666 1.00 54.12 C ATOM 280 C ASN A 19 3.048 -1.492 -2.819 1.00 2.45 C ATOM 281 O ASN A 19 4.144 -1.274 -3.339 1.00 72.13 O ATOM 282 CB ASN A 19 1.707 -2.213 -0.730 1.00 70.34 C ATOM 283 CG ASN A 19 1.749 -0.813 -0.096 1.00 15.11 C ATOM 284 OD1 ASN A 19 2.776 -0.347 0.368 1.00 71.33 O ATOM 285 ND2 ASN A 19 0.627 -0.119 -0.093 1.00 14.31 N ATOM 0 H ASN A 19 4.162 -1.992 -0.047 1.00 22.23 H new ATOM 0 HA ASN A 19 2.736 -3.494 -2.129 1.00 54.12 H new ATOM 0 HB2 ASN A 19 0.784 -2.314 -1.301 1.00 70.34 H new ATOM 0 HB3 ASN A 19 1.674 -2.959 0.064 1.00 70.34 H new ATOM 0 HD21 ASN A 19 0.610 0.822 0.301 1.00 14.31 H new ATOM 0 HD22 ASN A 19 -0.224 -0.523 -0.485 1.00 14.31 H new ATOM 292 N PHE A 20 1.906 -0.929 -3.280 1.00 62.11 N ATOM 293 CA PHE A 20 1.871 0.116 -4.317 1.00 1.33 C ATOM 294 C PHE A 20 1.257 1.414 -3.735 1.00 63.44 C ATOM 295 O PHE A 20 0.445 2.083 -4.395 1.00 33.22 O ATOM 296 CB PHE A 20 1.115 -0.415 -5.580 1.00 21.00 C ATOM 297 CG PHE A 20 1.226 0.495 -6.814 1.00 1.35 C ATOM 298 CD1 PHE A 20 2.481 0.881 -7.298 1.00 51.21 C ATOM 299 CD2 PHE A 20 0.090 0.975 -7.479 1.00 11.41 C ATOM 300 CE1 PHE A 20 2.590 1.711 -8.400 1.00 1.12 C ATOM 301 CE2 PHE A 20 0.207 1.802 -8.577 1.00 62.23 C ATOM 302 CZ PHE A 20 1.458 2.168 -9.035 1.00 51.40 C ATOM 0 H PHE A 20 0.982 -1.192 -2.938 1.00 62.11 H new ATOM 0 HA PHE A 20 2.882 0.366 -4.639 1.00 1.33 H new ATOM 0 HB2 PHE A 20 1.504 -1.401 -5.834 1.00 21.00 H new ATOM 0 HB3 PHE A 20 0.062 -0.543 -5.331 1.00 21.00 H new ATOM 0 HD1 PHE A 20 3.375 0.527 -6.806 1.00 51.21 H new ATOM 0 HD2 PHE A 20 -0.891 0.694 -7.127 1.00 11.41 H new ATOM 0 HE1 PHE A 20 3.565 2.001 -8.762 1.00 1.12 H new ATOM 0 HE2 PHE A 20 -0.679 2.163 -9.078 1.00 62.23 H new ATOM 0 HZ PHE A 20 1.548 2.815 -9.895 1.00 51.40 H new ATOM 312 N LYS A 21 1.667 1.744 -2.476 1.00 14.33 N ATOM 313 CA LYS A 21 1.168 2.872 -1.633 1.00 24.44 C ATOM 314 C LYS A 21 -0.369 2.879 -1.414 1.00 72.55 C ATOM 315 O LYS A 21 -0.833 2.629 -0.290 1.00 65.03 O ATOM 316 CB LYS A 21 1.709 4.288 -2.064 1.00 13.44 C ATOM 317 CG LYS A 21 1.310 4.821 -3.476 1.00 20.34 C ATOM 318 CD LYS A 21 1.209 6.360 -3.573 1.00 62.13 C ATOM 319 CE LYS A 21 0.135 6.950 -2.644 1.00 71.21 C ATOM 320 NZ LYS A 21 -0.005 8.419 -2.840 1.00 61.15 N ATOM 0 H LYS A 21 2.389 1.205 -1.998 1.00 14.33 H new ATOM 0 HA LYS A 21 1.606 2.665 -0.657 1.00 24.44 H new ATOM 0 HB2 LYS A 21 1.372 5.014 -1.324 1.00 13.44 H new ATOM 0 HB3 LYS A 21 2.797 4.261 -2.012 1.00 13.44 H new ATOM 0 HG2 LYS A 21 2.042 4.471 -4.203 1.00 20.34 H new ATOM 0 HG3 LYS A 21 0.350 4.388 -3.756 1.00 20.34 H new ATOM 0 HD2 LYS A 21 2.176 6.799 -3.326 1.00 62.13 H new ATOM 0 HD3 LYS A 21 0.985 6.640 -4.602 1.00 62.13 H new ATOM 0 HE2 LYS A 21 -0.821 6.463 -2.835 1.00 71.21 H new ATOM 0 HE3 LYS A 21 0.396 6.743 -1.606 1.00 71.21 H new ATOM 0 HZ1 LYS A 21 -0.635 8.808 -2.110 1.00 61.15 H new ATOM 0 HZ2 LYS A 21 0.929 8.870 -2.767 1.00 61.15 H new ATOM 0 HZ3 LYS A 21 -0.407 8.607 -3.781 1.00 61.15 H new ATOM 334 N ARG A 22 -1.143 3.165 -2.483 1.00 13.41 N ATOM 335 CA ARG A 22 -2.621 3.240 -2.460 1.00 0.54 C ATOM 336 C ARG A 22 -3.258 1.928 -1.959 1.00 75.14 C ATOM 337 O ARG A 22 -4.355 1.960 -1.390 1.00 11.12 O ATOM 338 CB ARG A 22 -3.139 3.630 -3.873 1.00 43.02 C ATOM 339 CG ARG A 22 -4.681 3.627 -4.075 1.00 33.11 C ATOM 340 CD ARG A 22 -5.448 4.517 -3.068 1.00 63.20 C ATOM 341 NE ARG A 22 -6.914 4.294 -3.123 1.00 72.41 N ATOM 342 CZ ARG A 22 -7.621 3.534 -2.263 1.00 72.34 C ATOM 343 NH1 ARG A 22 -7.015 2.898 -1.253 1.00 32.42 N ATOM 344 NH2 ARG A 22 -8.937 3.426 -2.407 1.00 64.33 N ATOM 0 H ARG A 22 -0.750 3.354 -3.405 1.00 13.41 H new ATOM 0 HA ARG A 22 -2.920 4.011 -1.750 1.00 0.54 H new ATOM 0 HB2 ARG A 22 -2.766 4.627 -4.109 1.00 43.02 H new ATOM 0 HB3 ARG A 22 -2.699 2.945 -4.598 1.00 43.02 H new ATOM 0 HG2 ARG A 22 -4.905 3.964 -5.087 1.00 33.11 H new ATOM 0 HG3 ARG A 22 -5.046 2.603 -3.992 1.00 33.11 H new ATOM 0 HD2 ARG A 22 -5.089 4.313 -2.059 1.00 63.20 H new ATOM 0 HD3 ARG A 22 -5.234 5.565 -3.276 1.00 63.20 H new ATOM 0 HE ARG A 22 -7.429 4.754 -3.874 1.00 72.41 H new ATOM 0 HH11 ARG A 22 -6.007 2.985 -1.127 1.00 32.42 H new ATOM 0 HH12 ARG A 22 -7.562 2.326 -0.609 1.00 32.42 H new ATOM 0 HH21 ARG A 22 -9.409 3.917 -3.166 1.00 64.33 H new ATOM 0 HH22 ARG A 22 -9.476 2.852 -1.758 1.00 64.33 H new ATOM 358 N ARG A 23 -2.550 0.796 -2.161 1.00 34.41 N ATOM 359 CA ARG A 23 -2.957 -0.515 -1.632 1.00 40.24 C ATOM 360 C ARG A 23 -3.147 -0.427 -0.107 1.00 44.43 C ATOM 361 O ARG A 23 -2.176 -0.418 0.642 1.00 61.22 O ATOM 362 CB ARG A 23 -1.910 -1.612 -1.975 1.00 43.35 C ATOM 363 CG ARG A 23 -1.677 -1.859 -3.484 1.00 14.50 C ATOM 364 CD ARG A 23 -2.759 -2.714 -4.171 1.00 42.22 C ATOM 365 NE ARG A 23 -4.094 -2.098 -4.190 1.00 10.41 N ATOM 366 CZ ARG A 23 -5.214 -2.719 -4.599 1.00 63.32 C ATOM 367 NH1 ARG A 23 -5.181 -3.989 -5.030 1.00 43.33 N ATOM 368 NH2 ARG A 23 -6.364 -2.069 -4.571 1.00 13.50 N ATOM 0 H ARG A 23 -1.682 0.770 -2.695 1.00 34.41 H new ATOM 0 HA ARG A 23 -3.901 -0.792 -2.101 1.00 40.24 H new ATOM 0 HB2 ARG A 23 -0.959 -1.338 -1.518 1.00 43.35 H new ATOM 0 HB3 ARG A 23 -2.226 -2.548 -1.516 1.00 43.35 H new ATOM 0 HG2 ARG A 23 -1.618 -0.896 -3.991 1.00 14.50 H new ATOM 0 HG3 ARG A 23 -0.711 -2.347 -3.613 1.00 14.50 H new ATOM 0 HD2 ARG A 23 -2.450 -2.915 -5.197 1.00 42.22 H new ATOM 0 HD3 ARG A 23 -2.823 -3.676 -3.663 1.00 42.22 H new ATOM 0 HE ARG A 23 -4.176 -1.133 -3.871 1.00 10.41 H new ATOM 0 HH11 ARG A 23 -4.297 -4.498 -5.051 1.00 43.33 H new ATOM 0 HH12 ARG A 23 -6.040 -4.446 -5.337 1.00 43.33 H new ATOM 0 HH21 ARG A 23 -6.397 -1.104 -4.241 1.00 13.50 H new ATOM 0 HH22 ARG A 23 -7.219 -2.532 -4.879 1.00 13.50 H new ATOM 382 N GLU A 24 -4.414 -0.282 0.305 1.00 64.40 N ATOM 383 CA GLU A 24 -4.827 -0.205 1.718 1.00 63.40 C ATOM 384 C GLU A 24 -4.356 -1.440 2.500 1.00 42.42 C ATOM 385 O GLU A 24 -3.874 -1.337 3.626 1.00 31.51 O ATOM 386 CB GLU A 24 -6.367 -0.075 1.788 1.00 75.14 C ATOM 387 CG GLU A 24 -6.976 -0.162 3.206 1.00 32.42 C ATOM 388 CD GLU A 24 -8.507 -0.119 3.194 1.00 54.41 C ATOM 389 OE1 GLU A 24 -9.130 -1.102 2.744 1.00 51.42 O ATOM 390 OE2 GLU A 24 -9.093 0.901 3.616 1.00 64.12 O ATOM 0 H GLU A 24 -5.197 -0.213 -0.345 1.00 64.40 H new ATOM 0 HA GLU A 24 -4.364 0.670 2.176 1.00 63.40 H new ATOM 0 HB2 GLU A 24 -6.655 0.879 1.345 1.00 75.14 H new ATOM 0 HB3 GLU A 24 -6.809 -0.858 1.172 1.00 75.14 H new ATOM 0 HG2 GLU A 24 -6.646 -1.085 3.683 1.00 32.42 H new ATOM 0 HG3 GLU A 24 -6.598 0.662 3.811 1.00 32.42 H new ATOM 397 N LYS A 25 -4.511 -2.597 1.860 1.00 42.44 N ATOM 398 CA LYS A 25 -4.100 -3.893 2.400 1.00 41.25 C ATOM 399 C LYS A 25 -2.992 -4.497 1.517 1.00 42.22 C ATOM 400 O LYS A 25 -2.880 -4.140 0.329 1.00 51.51 O ATOM 401 CB LYS A 25 -5.336 -4.831 2.492 1.00 3.25 C ATOM 402 CG LYS A 25 -6.464 -4.288 3.407 1.00 1.23 C ATOM 403 CD LYS A 25 -7.670 -5.245 3.512 1.00 74.45 C ATOM 404 CE LYS A 25 -8.336 -5.526 2.154 1.00 43.14 C ATOM 405 NZ LYS A 25 -9.544 -6.380 2.295 1.00 70.43 N ATOM 0 H LYS A 25 -4.934 -2.662 0.934 1.00 42.44 H new ATOM 0 HA LYS A 25 -3.694 -3.768 3.404 1.00 41.25 H new ATOM 0 HB2 LYS A 25 -5.737 -4.989 1.491 1.00 3.25 H new ATOM 0 HB3 LYS A 25 -5.016 -5.804 2.864 1.00 3.25 H new ATOM 0 HG2 LYS A 25 -6.061 -4.110 4.404 1.00 1.23 H new ATOM 0 HG3 LYS A 25 -6.803 -3.326 3.024 1.00 1.23 H new ATOM 0 HD2 LYS A 25 -7.342 -6.187 3.951 1.00 74.45 H new ATOM 0 HD3 LYS A 25 -8.408 -4.817 4.191 1.00 74.45 H new ATOM 0 HE2 LYS A 25 -8.611 -4.583 1.683 1.00 43.14 H new ATOM 0 HE3 LYS A 25 -7.621 -6.015 1.493 1.00 43.14 H new ATOM 0 HZ1 LYS A 25 -9.963 -6.546 1.358 1.00 70.43 H new ATOM 0 HZ2 LYS A 25 -9.278 -7.290 2.721 1.00 70.43 H new ATOM 0 HZ3 LYS A 25 -10.238 -5.902 2.905 1.00 70.43 H new ATOM 419 N CYS A 26 -2.154 -5.374 2.121 1.00 13.35 N ATOM 420 CA CYS A 26 -1.116 -6.128 1.385 1.00 52.05 C ATOM 421 C CYS A 26 -1.739 -6.918 0.215 1.00 72.32 C ATOM 422 O CYS A 26 -2.671 -7.693 0.425 1.00 33.44 O ATOM 423 CB CYS A 26 -0.362 -7.102 2.323 1.00 62.51 C ATOM 424 SG CYS A 26 0.970 -6.338 3.278 1.00 2.43 S ATOM 0 H CYS A 26 -2.179 -5.576 3.121 1.00 13.35 H new ATOM 0 HA CYS A 26 -0.405 -5.403 0.988 1.00 52.05 H new ATOM 0 HB2 CYS A 26 -1.077 -7.549 3.013 1.00 62.51 H new ATOM 0 HB3 CYS A 26 0.055 -7.913 1.726 1.00 62.51 H new ATOM 0 HG CYS A 26 0.764 -5.057 3.362 1.00 2.43 H new ATOM 429 N PHE A 27 -1.186 -6.721 -0.992 1.00 43.31 N ATOM 430 CA PHE A 27 -1.671 -7.340 -2.256 1.00 30.42 C ATOM 431 C PHE A 27 -1.825 -8.879 -2.179 1.00 30.00 C ATOM 432 O PHE A 27 -2.623 -9.467 -2.917 1.00 44.43 O ATOM 433 CB PHE A 27 -0.742 -6.926 -3.434 1.00 20.54 C ATOM 434 CG PHE A 27 0.736 -7.289 -3.267 1.00 71.41 C ATOM 435 CD1 PHE A 27 1.591 -6.467 -2.528 1.00 25.12 C ATOM 436 CD2 PHE A 27 1.277 -8.427 -3.862 1.00 71.42 C ATOM 437 CE1 PHE A 27 2.923 -6.778 -2.385 1.00 34.11 C ATOM 438 CE2 PHE A 27 2.610 -8.734 -3.718 1.00 25.21 C ATOM 439 CZ PHE A 27 3.434 -7.910 -2.981 1.00 44.32 C ATOM 0 H PHE A 27 -0.375 -6.118 -1.130 1.00 43.31 H new ATOM 0 HA PHE A 27 -2.677 -6.959 -2.429 1.00 30.42 H new ATOM 0 HB2 PHE A 27 -1.112 -7.393 -4.347 1.00 20.54 H new ATOM 0 HB3 PHE A 27 -0.820 -5.848 -3.573 1.00 20.54 H new ATOM 0 HD1 PHE A 27 1.200 -5.574 -2.062 1.00 25.12 H new ATOM 0 HD2 PHE A 27 0.641 -9.077 -4.444 1.00 71.42 H new ATOM 0 HE1 PHE A 27 3.568 -6.135 -1.805 1.00 34.11 H new ATOM 0 HE2 PHE A 27 3.012 -9.622 -4.183 1.00 25.21 H new ATOM 0 HZ PHE A 27 4.481 -8.152 -2.871 1.00 44.32 H new ATOM 449 N LYS A 28 -1.071 -9.514 -1.263 1.00 5.24 N ATOM 450 CA LYS A 28 -1.088 -10.978 -1.069 1.00 71.44 C ATOM 451 C LYS A 28 -1.562 -11.374 0.355 1.00 33.12 C ATOM 452 O LYS A 28 -2.382 -12.295 0.497 1.00 3.55 O ATOM 453 CB LYS A 28 0.318 -11.562 -1.438 1.00 74.43 C ATOM 454 CG LYS A 28 1.550 -10.822 -0.845 1.00 32.41 C ATOM 455 CD LYS A 28 1.940 -11.240 0.583 1.00 71.20 C ATOM 456 CE LYS A 28 2.376 -12.715 0.703 1.00 2.33 C ATOM 457 NZ LYS A 28 3.621 -12.987 -0.066 1.00 13.01 N ATOM 0 H LYS A 28 -0.432 -9.027 -0.635 1.00 5.24 H new ATOM 0 HA LYS A 28 -1.824 -11.421 -1.740 1.00 71.44 H new ATOM 0 HB2 LYS A 28 0.353 -12.601 -1.111 1.00 74.43 H new ATOM 0 HB3 LYS A 28 0.412 -11.567 -2.524 1.00 74.43 H new ATOM 0 HG2 LYS A 28 2.404 -10.988 -1.501 1.00 32.41 H new ATOM 0 HG3 LYS A 28 1.348 -9.751 -0.850 1.00 32.41 H new ATOM 0 HD2 LYS A 28 2.753 -10.601 0.929 1.00 71.20 H new ATOM 0 HD3 LYS A 28 1.093 -11.066 1.247 1.00 71.20 H new ATOM 0 HE2 LYS A 28 2.535 -12.963 1.752 1.00 2.33 H new ATOM 0 HE3 LYS A 28 1.576 -13.361 0.341 1.00 2.33 H new ATOM 0 HZ1 LYS A 28 3.929 -13.965 0.107 1.00 13.01 H new ATOM 0 HZ2 LYS A 28 3.438 -12.856 -1.081 1.00 13.01 H new ATOM 0 HZ3 LYS A 28 4.368 -12.330 0.238 1.00 13.01 H new ATOM 471 N CYS A 29 -1.052 -10.687 1.405 1.00 61.31 N ATOM 472 CA CYS A 29 -1.301 -11.073 2.807 1.00 34.31 C ATOM 473 C CYS A 29 -2.615 -10.474 3.354 1.00 60.25 C ATOM 474 O CYS A 29 -3.266 -11.085 4.212 1.00 33.32 O ATOM 475 CB CYS A 29 -0.105 -10.618 3.642 1.00 42.12 C ATOM 476 SG CYS A 29 -0.177 -11.061 5.402 1.00 4.31 S ATOM 0 H CYS A 29 -0.464 -9.860 1.302 1.00 61.31 H new ATOM 0 HA CYS A 29 -1.416 -12.155 2.864 1.00 34.31 H new ATOM 0 HB2 CYS A 29 0.801 -11.046 3.213 1.00 42.12 H new ATOM 0 HB3 CYS A 29 -0.016 -9.535 3.560 1.00 42.12 H new ATOM 0 HG CYS A 29 1.029 -11.226 5.858 1.00 4.31 H new ATOM 481 N GLY A 30 -2.980 -9.278 2.854 1.00 14.45 N ATOM 482 CA GLY A 30 -4.275 -8.646 3.147 1.00 62.51 C ATOM 483 C GLY A 30 -4.370 -7.950 4.505 1.00 62.53 C ATOM 484 O GLY A 30 -5.482 -7.688 4.983 1.00 2.45 O ATOM 0 H GLY A 30 -2.385 -8.726 2.237 1.00 14.45 H new ATOM 0 HA2 GLY A 30 -4.489 -7.915 2.367 1.00 62.51 H new ATOM 0 HA3 GLY A 30 -5.053 -9.408 3.092 1.00 62.51 H new ATOM 488 N VAL A 31 -3.216 -7.633 5.117 1.00 25.42 N ATOM 489 CA VAL A 31 -3.170 -6.842 6.366 1.00 1.45 C ATOM 490 C VAL A 31 -3.468 -5.353 6.068 1.00 73.33 C ATOM 491 O VAL A 31 -2.874 -4.793 5.142 1.00 3.12 O ATOM 492 CB VAL A 31 -1.774 -6.985 7.096 1.00 74.43 C ATOM 493 CG1 VAL A 31 -0.595 -6.681 6.156 1.00 54.55 C ATOM 494 CG2 VAL A 31 -1.683 -6.100 8.361 1.00 21.12 C ATOM 0 H VAL A 31 -2.299 -7.912 4.768 1.00 25.42 H new ATOM 0 HA VAL A 31 -3.936 -7.234 7.035 1.00 1.45 H new ATOM 0 HB VAL A 31 -1.705 -8.028 7.405 1.00 74.43 H new ATOM 0 HG11 VAL A 31 0.343 -6.792 6.701 1.00 54.55 H new ATOM 0 HG12 VAL A 31 -0.611 -7.375 5.316 1.00 54.55 H new ATOM 0 HG13 VAL A 31 -0.680 -5.660 5.784 1.00 54.55 H new ATOM 0 HG21 VAL A 31 -0.707 -6.232 8.828 1.00 21.12 H new ATOM 0 HG22 VAL A 31 -1.814 -5.054 8.084 1.00 21.12 H new ATOM 0 HG23 VAL A 31 -2.464 -6.389 9.064 1.00 21.12 H new ATOM 504 N PRO A 32 -4.434 -4.701 6.799 1.00 41.22 N ATOM 505 CA PRO A 32 -4.687 -3.244 6.652 1.00 74.21 C ATOM 506 C PRO A 32 -3.437 -2.388 6.984 1.00 72.04 C ATOM 507 O PRO A 32 -2.581 -2.792 7.789 1.00 73.15 O ATOM 508 CB PRO A 32 -5.854 -2.971 7.649 1.00 4.44 C ATOM 509 CG PRO A 32 -5.819 -4.133 8.605 1.00 21.20 C ATOM 510 CD PRO A 32 -5.377 -5.319 7.775 1.00 52.35 C ATOM 0 HA PRO A 32 -4.932 -2.971 5.626 1.00 74.21 H new ATOM 0 HB2 PRO A 32 -5.716 -2.024 8.171 1.00 4.44 H new ATOM 0 HB3 PRO A 32 -6.812 -2.913 7.132 1.00 4.44 H new ATOM 0 HG2 PRO A 32 -5.126 -3.947 9.425 1.00 21.20 H new ATOM 0 HG3 PRO A 32 -6.799 -4.307 9.049 1.00 21.20 H new ATOM 0 HD2 PRO A 32 -4.889 -6.080 8.384 1.00 52.35 H new ATOM 0 HD3 PRO A 32 -6.218 -5.801 7.276 1.00 52.35 H new ATOM 518 N LYS A 33 -3.370 -1.212 6.346 1.00 63.05 N ATOM 519 CA LYS A 33 -2.299 -0.216 6.556 1.00 44.43 C ATOM 520 C LYS A 33 -2.210 0.202 8.033 1.00 41.34 C ATOM 521 O LYS A 33 -1.126 0.398 8.566 1.00 1.20 O ATOM 522 CB LYS A 33 -2.527 1.046 5.662 1.00 45.11 C ATOM 523 CG LYS A 33 -1.275 1.969 5.488 1.00 62.25 C ATOM 524 CD LYS A 33 -1.465 3.442 5.960 1.00 22.35 C ATOM 525 CE LYS A 33 -1.547 3.611 7.499 1.00 71.12 C ATOM 526 NZ LYS A 33 -1.451 5.049 7.904 1.00 13.42 N ATOM 0 H LYS A 33 -4.065 -0.917 5.660 1.00 63.05 H new ATOM 0 HA LYS A 33 -1.358 -0.685 6.270 1.00 44.43 H new ATOM 0 HB2 LYS A 33 -2.858 0.719 4.676 1.00 45.11 H new ATOM 0 HB3 LYS A 33 -3.337 1.635 6.092 1.00 45.11 H new ATOM 0 HG2 LYS A 33 -0.442 1.532 6.039 1.00 62.25 H new ATOM 0 HG3 LYS A 33 -0.992 1.975 4.435 1.00 62.25 H new ATOM 0 HD2 LYS A 33 -0.636 4.042 5.584 1.00 22.35 H new ATOM 0 HD3 LYS A 33 -2.376 3.840 5.513 1.00 22.35 H new ATOM 0 HE2 LYS A 33 -2.486 3.193 7.861 1.00 71.12 H new ATOM 0 HE3 LYS A 33 -0.743 3.046 7.971 1.00 71.12 H new ATOM 0 HZ1 LYS A 33 -0.950 5.121 8.813 1.00 13.42 H new ATOM 0 HZ2 LYS A 33 -0.929 5.580 7.178 1.00 13.42 H new ATOM 0 HZ3 LYS A 33 -2.407 5.446 8.003 1.00 13.42 H new ATOM 540 N SER A 34 -3.374 0.323 8.685 1.00 10.11 N ATOM 541 CA SER A 34 -3.476 0.776 10.081 1.00 53.13 C ATOM 542 C SER A 34 -2.969 -0.291 11.094 1.00 44.41 C ATOM 543 O SER A 34 -2.843 -0.001 12.297 1.00 63.22 O ATOM 544 CB SER A 34 -4.936 1.178 10.373 1.00 22.43 C ATOM 545 OG SER A 34 -5.065 1.800 11.644 1.00 45.21 O ATOM 0 H SER A 34 -4.275 0.109 8.258 1.00 10.11 H new ATOM 0 HA SER A 34 -2.825 1.641 10.209 1.00 53.13 H new ATOM 0 HB2 SER A 34 -5.288 1.858 9.597 1.00 22.43 H new ATOM 0 HB3 SER A 34 -5.572 0.294 10.334 1.00 22.43 H new ATOM 0 HG SER A 34 -4.412 1.415 12.265 1.00 45.21 H new ATOM 551 N GLU A 35 -2.682 -1.520 10.612 1.00 15.14 N ATOM 552 CA GLU A 35 -2.083 -2.599 11.438 1.00 62.55 C ATOM 553 C GLU A 35 -0.573 -2.760 11.113 1.00 21.12 C ATOM 554 O GLU A 35 0.196 -3.305 11.918 1.00 5.12 O ATOM 555 CB GLU A 35 -2.855 -3.934 11.225 1.00 62.22 C ATOM 556 CG GLU A 35 -2.453 -5.074 12.195 1.00 73.54 C ATOM 557 CD GLU A 35 -3.339 -6.323 12.069 1.00 34.35 C ATOM 558 OE1 GLU A 35 -3.079 -7.165 11.190 1.00 42.12 O ATOM 559 OE2 GLU A 35 -4.320 -6.453 12.834 1.00 45.55 O ATOM 0 H GLU A 35 -2.857 -1.794 9.645 1.00 15.14 H new ATOM 0 HA GLU A 35 -2.168 -2.326 12.490 1.00 62.55 H new ATOM 0 HB2 GLU A 35 -3.923 -3.742 11.333 1.00 62.22 H new ATOM 0 HB3 GLU A 35 -2.694 -4.272 10.201 1.00 62.22 H new ATOM 0 HG2 GLU A 35 -1.416 -5.353 12.007 1.00 73.54 H new ATOM 0 HG3 GLU A 35 -2.503 -4.704 13.219 1.00 73.54 H new ATOM 566 N ALA A 36 -0.144 -2.230 9.944 1.00 74.01 N ATOM 567 CA ALA A 36 1.279 -2.236 9.529 1.00 41.12 C ATOM 568 C ALA A 36 1.947 -0.880 9.812 1.00 4.54 C ATOM 569 O ALA A 36 2.805 -0.763 10.689 1.00 23.21 O ATOM 570 CB ALA A 36 1.401 -2.595 8.042 1.00 12.32 C ATOM 0 H ALA A 36 -0.768 -1.790 9.267 1.00 74.01 H new ATOM 0 HA ALA A 36 1.798 -2.994 10.116 1.00 41.12 H new ATOM 0 HB1 ALA A 36 2.452 -2.595 7.753 1.00 12.32 H new ATOM 0 HB2 ALA A 36 0.977 -3.585 7.871 1.00 12.32 H new ATOM 0 HB3 ALA A 36 0.860 -1.861 7.445 1.00 12.32 H new ATOM 576 N GLU A 37 1.524 0.132 9.052 1.00 2.52 N ATOM 577 CA GLU A 37 2.092 1.496 9.074 1.00 21.42 C ATOM 578 C GLU A 37 1.377 2.348 10.151 1.00 23.54 C ATOM 579 O GLU A 37 0.262 2.026 10.586 1.00 14.35 O ATOM 580 CB GLU A 37 1.944 2.106 7.646 1.00 54.45 C ATOM 581 CG GLU A 37 2.936 3.242 7.238 1.00 44.31 C ATOM 582 CD GLU A 37 2.587 4.666 7.739 1.00 51.03 C ATOM 583 OE1 GLU A 37 1.531 5.206 7.330 1.00 23.52 O ATOM 584 OE2 GLU A 37 3.378 5.249 8.528 1.00 12.40 O ATOM 0 H GLU A 37 0.759 0.031 8.385 1.00 2.52 H new ATOM 0 HA GLU A 37 3.149 1.475 9.338 1.00 21.42 H new ATOM 0 HB2 GLU A 37 2.045 1.297 6.923 1.00 54.45 H new ATOM 0 HB3 GLU A 37 0.930 2.495 7.550 1.00 54.45 H new ATOM 0 HG2 GLU A 37 3.927 2.981 7.609 1.00 44.31 H new ATOM 0 HG3 GLU A 37 3.000 3.267 6.150 1.00 44.31 H new ATOM 591 N GLN A 38 2.038 3.438 10.540 1.00 54.31 N ATOM 592 CA GLN A 38 1.610 4.345 11.617 1.00 32.25 C ATOM 593 C GLN A 38 0.342 5.137 11.222 1.00 54.33 C ATOM 594 O GLN A 38 0.181 5.537 10.066 1.00 33.04 O ATOM 595 CB GLN A 38 2.773 5.334 11.931 1.00 72.20 C ATOM 596 CG GLN A 38 4.148 4.659 12.093 1.00 1.30 C ATOM 597 CD GLN A 38 5.304 5.650 12.245 1.00 71.32 C ATOM 598 OE1 GLN A 38 5.689 6.015 13.358 1.00 0.11 O ATOM 599 NE2 GLN A 38 5.853 6.113 11.122 1.00 13.13 N ATOM 0 H GLN A 38 2.914 3.727 10.104 1.00 54.31 H new ATOM 0 HA GLN A 38 1.367 3.751 12.498 1.00 32.25 H new ATOM 0 HB2 GLN A 38 2.834 6.071 11.130 1.00 72.20 H new ATOM 0 HB3 GLN A 38 2.537 5.877 12.846 1.00 72.20 H new ATOM 0 HG2 GLN A 38 4.122 4.007 12.966 1.00 1.30 H new ATOM 0 HG3 GLN A 38 4.336 4.025 11.227 1.00 1.30 H new ATOM 0 HE21 GLN A 38 5.511 5.791 10.217 1.00 13.13 H new ATOM 0 HE22 GLN A 38 6.615 6.790 11.168 1.00 13.13 H new ATOM 608 N LYS A 39 -0.548 5.337 12.199 1.00 31.41 N ATOM 609 CA LYS A 39 -1.752 6.185 12.047 1.00 24.20 C ATOM 610 C LYS A 39 -1.421 7.656 12.390 1.00 11.21 C ATOM 611 O LYS A 39 -0.335 7.952 12.909 1.00 22.34 O ATOM 612 CB LYS A 39 -2.882 5.657 12.978 1.00 23.22 C ATOM 613 CG LYS A 39 -2.544 5.721 14.489 1.00 22.24 C ATOM 614 CD LYS A 39 -3.726 5.307 15.397 1.00 21.32 C ATOM 615 CE LYS A 39 -3.382 5.419 16.890 1.00 72.23 C ATOM 616 NZ LYS A 39 -4.533 5.065 17.761 1.00 52.24 N ATOM 0 H LYS A 39 -0.460 4.917 13.124 1.00 31.41 H new ATOM 0 HA LYS A 39 -2.090 6.141 11.012 1.00 24.20 H new ATOM 0 HB2 LYS A 39 -3.788 6.236 12.795 1.00 23.22 H new ATOM 0 HB3 LYS A 39 -3.104 4.624 12.711 1.00 23.22 H new ATOM 0 HG2 LYS A 39 -1.693 5.070 14.692 1.00 22.24 H new ATOM 0 HG3 LYS A 39 -2.237 6.736 14.743 1.00 22.24 H new ATOM 0 HD2 LYS A 39 -4.588 5.937 15.177 1.00 21.32 H new ATOM 0 HD3 LYS A 39 -4.014 4.281 15.169 1.00 21.32 H new ATOM 0 HE2 LYS A 39 -2.542 4.763 17.117 1.00 72.23 H new ATOM 0 HE3 LYS A 39 -3.061 6.437 17.111 1.00 72.23 H new ATOM 0 HZ1 LYS A 39 -4.254 5.155 18.759 1.00 52.24 H new ATOM 0 HZ2 LYS A 39 -5.327 5.707 17.564 1.00 52.24 H new ATOM 0 HZ3 LYS A 39 -4.824 4.085 17.570 1.00 52.24 H new ATOM 630 N LEU A 40 -2.357 8.573 12.083 1.00 10.31 N ATOM 631 CA LEU A 40 -2.258 9.988 12.490 1.00 70.31 C ATOM 632 C LEU A 40 -3.188 10.215 13.706 1.00 45.42 C ATOM 633 O LEU A 40 -4.261 9.600 13.765 1.00 13.35 O ATOM 634 CB LEU A 40 -2.637 10.939 11.307 1.00 3.32 C ATOM 635 CG LEU A 40 -1.635 11.006 10.090 1.00 13.34 C ATOM 636 CD1 LEU A 40 -1.588 9.692 9.286 1.00 64.54 C ATOM 637 CD2 LEU A 40 -1.966 12.196 9.168 1.00 52.10 C ATOM 0 H LEU A 40 -3.199 8.356 11.549 1.00 10.31 H new ATOM 0 HA LEU A 40 -1.230 10.219 12.768 1.00 70.31 H new ATOM 0 HB2 LEU A 40 -3.612 10.634 10.926 1.00 3.32 H new ATOM 0 HB3 LEU A 40 -2.752 11.947 11.706 1.00 3.32 H new ATOM 0 HG LEU A 40 -0.641 11.155 10.513 1.00 13.34 H new ATOM 0 HD11 LEU A 40 -0.883 9.795 8.461 1.00 64.54 H new ATOM 0 HD12 LEU A 40 -1.268 8.878 9.937 1.00 64.54 H new ATOM 0 HD13 LEU A 40 -2.579 9.472 8.890 1.00 64.54 H new ATOM 0 HD21 LEU A 40 -1.261 12.220 8.337 1.00 52.10 H new ATOM 0 HD22 LEU A 40 -2.979 12.086 8.781 1.00 52.10 H new ATOM 0 HD23 LEU A 40 -1.893 13.125 9.733 1.00 52.10 H new ATOM 649 N PRO A 41 -2.787 11.059 14.715 1.00 3.10 N ATOM 650 CA PRO A 41 -3.672 11.404 15.860 1.00 50.33 C ATOM 651 C PRO A 41 -4.853 12.320 15.452 1.00 73.22 C ATOM 652 O PRO A 41 -5.957 12.214 16.003 1.00 44.54 O ATOM 653 CB PRO A 41 -2.712 12.104 16.869 1.00 3.52 C ATOM 654 CG PRO A 41 -1.319 11.797 16.372 1.00 54.35 C ATOM 655 CD PRO A 41 -1.445 11.679 14.869 1.00 64.35 C ATOM 0 HA PRO A 41 -4.160 10.524 16.280 1.00 50.33 H new ATOM 0 HB2 PRO A 41 -2.890 13.179 16.901 1.00 3.52 H new ATOM 0 HB3 PRO A 41 -2.861 11.726 17.881 1.00 3.52 H new ATOM 0 HG2 PRO A 41 -0.621 12.588 16.647 1.00 54.35 H new ATOM 0 HG3 PRO A 41 -0.941 10.872 16.808 1.00 54.35 H new ATOM 0 HD2 PRO A 41 -1.386 12.650 14.378 1.00 64.35 H new ATOM 0 HD3 PRO A 41 -0.658 11.058 14.442 1.00 64.35 H new ATOM 663 N LEU A 42 -4.604 13.191 14.458 1.00 72.34 N ATOM 664 CA LEU A 42 -5.574 14.204 14.005 1.00 35.24 C ATOM 665 C LEU A 42 -6.612 13.547 13.080 1.00 14.34 C ATOM 666 O LEU A 42 -6.336 13.306 11.899 1.00 3.42 O ATOM 667 CB LEU A 42 -4.852 15.398 13.281 1.00 43.33 C ATOM 668 CG LEU A 42 -3.924 16.324 14.151 1.00 41.34 C ATOM 669 CD1 LEU A 42 -4.668 16.901 15.362 1.00 61.32 C ATOM 670 CD2 LEU A 42 -2.620 15.619 14.579 1.00 5.45 C ATOM 0 H LEU A 42 -3.723 13.212 13.945 1.00 72.34 H new ATOM 0 HA LEU A 42 -6.085 14.614 14.876 1.00 35.24 H new ATOM 0 HB2 LEU A 42 -4.250 14.985 12.471 1.00 43.33 H new ATOM 0 HB3 LEU A 42 -5.617 16.025 12.822 1.00 43.33 H new ATOM 0 HG LEU A 42 -3.638 17.158 13.510 1.00 41.34 H new ATOM 0 HD11 LEU A 42 -3.992 17.534 15.936 1.00 61.32 H new ATOM 0 HD12 LEU A 42 -5.517 17.493 15.019 1.00 61.32 H new ATOM 0 HD13 LEU A 42 -5.025 16.086 15.992 1.00 61.32 H new ATOM 0 HD21 LEU A 42 -2.016 16.302 15.177 1.00 5.45 H new ATOM 0 HD22 LEU A 42 -2.861 14.736 15.170 1.00 5.45 H new ATOM 0 HD23 LEU A 42 -2.060 15.321 13.693 1.00 5.45 H new ATOM 682 N GLY A 43 -7.792 13.241 13.648 1.00 12.32 N ATOM 683 CA GLY A 43 -8.887 12.615 12.904 1.00 62.34 C ATOM 684 C GLY A 43 -8.765 11.090 12.769 1.00 42.15 C ATOM 685 O GLY A 43 -8.195 10.446 13.673 1.00 41.40 O ATOM 686 OXT GLY A 43 -9.267 10.534 11.762 1.00 38.21 O ATOM 0 H GLY A 43 -8.007 13.421 14.629 1.00 12.32 H new ATOM 0 HA2 GLY A 43 -9.829 12.850 13.399 1.00 62.34 H new ATOM 0 HA3 GLY A 43 -8.932 13.054 11.907 1.00 62.34 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 1.054 -8.575 4.927 1.00 54.23 ZN