USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 339 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 48:sc= 0.406 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.685 K(o=-0.68,f=-3.6!) USER MOD Single : A 17 THR OG1 : rot 4:sc= 0.771 USER MOD Single : A 20 ASN : amide:sc= -3.98 X(o=-4,f=-3.9) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -52:sc= -0.249 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.492 K(o=-0.49,f=-5.9!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -60:sc=0.000799 USER MOD Single : A 51 SER OG : rot -100:sc= -0.0848 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.129 5.082 -8.775 1.00 0.00 N ATOM 2 CA GLY A 1 -25.767 4.646 -8.534 1.00 0.00 C ATOM 3 C GLY A 1 -25.703 3.352 -7.747 1.00 0.00 C ATOM 4 O GLY A 1 -26.330 3.225 -6.695 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.119 5.970 -9.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.636 4.353 -9.316 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.610 5.236 -7.866 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.257 4.513 -9.488 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.230 5.424 -7.992 1.00 0.00 H new ATOM 8 N SER A 2 -24.945 2.387 -8.258 1.00 0.00 N ATOM 9 CA SER A 2 -24.806 1.094 -7.599 1.00 0.00 C ATOM 10 C SER A 2 -23.894 1.200 -6.380 1.00 0.00 C ATOM 11 O SER A 2 -22.844 1.840 -6.431 1.00 0.00 O ATOM 12 CB SER A 2 -24.251 0.056 -8.576 1.00 0.00 C ATOM 13 OG SER A 2 -22.926 0.376 -8.961 1.00 0.00 O ATOM 0 H SER A 2 -24.418 2.476 -9.127 1.00 0.00 H new ATOM 0 HA SER A 2 -25.794 0.777 -7.266 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.270 -0.931 -8.113 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.888 0.006 -9.459 1.00 0.00 H new ATOM 0 HG SER A 2 -22.593 -0.303 -9.584 1.00 0.00 H new ATOM 19 N SER A 3 -24.304 0.568 -5.285 1.00 0.00 N ATOM 20 CA SER A 3 -23.527 0.594 -4.051 1.00 0.00 C ATOM 21 C SER A 3 -22.053 0.322 -4.332 1.00 0.00 C ATOM 22 O SER A 3 -21.180 1.093 -3.934 1.00 0.00 O ATOM 23 CB SER A 3 -24.069 -0.438 -3.061 1.00 0.00 C ATOM 24 OG SER A 3 -25.139 0.096 -2.302 1.00 0.00 O ATOM 0 H SER A 3 -25.170 0.032 -5.227 1.00 0.00 H new ATOM 0 HA SER A 3 -23.618 1.588 -3.614 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.408 -1.322 -3.601 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.270 -0.760 -2.393 1.00 0.00 H new ATOM 0 HG SER A 3 -25.469 -0.584 -1.678 1.00 0.00 H new ATOM 30 N GLY A 4 -21.782 -0.782 -5.022 1.00 0.00 N ATOM 31 CA GLY A 4 -20.413 -1.139 -5.345 1.00 0.00 C ATOM 32 C GLY A 4 -19.763 -1.983 -4.266 1.00 0.00 C ATOM 33 O GLY A 4 -20.450 -2.665 -3.505 1.00 0.00 O ATOM 0 H GLY A 4 -22.487 -1.436 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.396 -1.685 -6.288 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.829 -0.230 -5.492 1.00 0.00 H new ATOM 37 N SER A 5 -18.437 -1.939 -4.202 1.00 0.00 N ATOM 38 CA SER A 5 -17.694 -2.711 -3.212 1.00 0.00 C ATOM 39 C SER A 5 -16.977 -1.789 -2.230 1.00 0.00 C ATOM 40 O SER A 5 -15.812 -1.443 -2.424 1.00 0.00 O ATOM 41 CB SER A 5 -16.680 -3.625 -3.903 1.00 0.00 C ATOM 42 OG SER A 5 -15.854 -2.892 -4.790 1.00 0.00 O ATOM 0 H SER A 5 -17.855 -1.378 -4.823 1.00 0.00 H new ATOM 0 HA SER A 5 -18.405 -3.323 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.064 -4.121 -3.154 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.205 -4.406 -4.452 1.00 0.00 H new ATOM 0 HG SER A 5 -15.521 -2.089 -4.338 1.00 0.00 H new ATOM 48 N SER A 6 -17.683 -1.394 -1.176 1.00 0.00 N ATOM 49 CA SER A 6 -17.117 -0.508 -0.165 1.00 0.00 C ATOM 50 C SER A 6 -16.419 -1.310 0.930 1.00 0.00 C ATOM 51 O SER A 6 -17.061 -2.027 1.695 1.00 0.00 O ATOM 52 CB SER A 6 -18.212 0.367 0.448 1.00 0.00 C ATOM 53 OG SER A 6 -17.707 1.136 1.526 1.00 0.00 O ATOM 0 H SER A 6 -18.648 -1.673 -0.999 1.00 0.00 H new ATOM 0 HA SER A 6 -16.380 0.132 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.622 1.029 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.031 -0.262 0.798 1.00 0.00 H new ATOM 0 HG SER A 6 -18.426 1.688 1.899 1.00 0.00 H new ATOM 59 N GLY A 7 -15.097 -1.182 0.997 1.00 0.00 N ATOM 60 CA GLY A 7 -14.332 -1.899 2.000 1.00 0.00 C ATOM 61 C GLY A 7 -13.190 -1.074 2.558 1.00 0.00 C ATOM 62 O GLY A 7 -13.246 0.155 2.599 1.00 0.00 O ATOM 0 H GLY A 7 -14.543 -0.594 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.994 -2.195 2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.935 -2.815 1.563 1.00 0.00 H new ATOM 66 N PRO A 8 -12.124 -1.756 3.002 1.00 0.00 N ATOM 67 CA PRO A 8 -10.943 -1.097 3.569 1.00 0.00 C ATOM 68 C PRO A 8 -10.142 -0.337 2.518 1.00 0.00 C ATOM 69 O PRO A 8 -10.512 -0.304 1.345 1.00 0.00 O ATOM 70 CB PRO A 8 -10.122 -2.262 4.128 1.00 0.00 C ATOM 71 CG PRO A 8 -10.539 -3.442 3.320 1.00 0.00 C ATOM 72 CD PRO A 8 -11.988 -3.222 2.983 1.00 0.00 C ATOM 0 HA PRO A 8 -11.212 -0.350 4.315 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.053 -2.075 4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.325 -2.416 5.188 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.937 -3.528 2.416 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.405 -4.367 3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.241 -3.636 2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.646 -3.696 3.711 1.00 0.00 H new ATOM 80 N VAL A 9 -9.042 0.274 2.947 1.00 0.00 N ATOM 81 CA VAL A 9 -8.187 1.033 2.042 1.00 0.00 C ATOM 82 C VAL A 9 -7.093 0.152 1.450 1.00 0.00 C ATOM 83 O VAL A 9 -6.980 -1.026 1.787 1.00 0.00 O ATOM 84 CB VAL A 9 -7.535 2.230 2.759 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.411 3.468 2.636 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.270 1.897 4.219 1.00 0.00 C ATOM 0 H VAL A 9 -8.722 0.258 3.915 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.825 1.403 1.239 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.579 2.442 2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.934 4.303 3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.544 3.716 1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.383 3.272 3.088 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.809 2.754 4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.211 1.658 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.600 1.040 4.281 1.00 0.00 H new ATOM 96 N GLY A 10 -6.287 0.731 0.566 1.00 0.00 N ATOM 97 CA GLY A 10 -5.212 -0.016 -0.059 1.00 0.00 C ATOM 98 C GLY A 10 -5.647 -0.695 -1.343 1.00 0.00 C ATOM 99 O GLY A 10 -6.824 -1.010 -1.518 1.00 0.00 O ATOM 0 H GLY A 10 -6.359 1.705 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.382 0.657 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.843 -0.768 0.639 1.00 0.00 H new ATOM 103 N TRP A 11 -4.696 -0.920 -2.243 1.00 0.00 N ATOM 104 CA TRP A 11 -4.989 -1.564 -3.518 1.00 0.00 C ATOM 105 C TRP A 11 -4.749 -3.068 -3.435 1.00 0.00 C ATOM 106 O TRP A 11 -3.633 -3.513 -3.168 1.00 0.00 O ATOM 107 CB TRP A 11 -4.128 -0.959 -4.628 1.00 0.00 C ATOM 108 CG TRP A 11 -2.671 -0.897 -4.284 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.013 0.141 -3.687 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.692 -1.915 -4.517 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.683 -0.171 -3.536 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.461 -1.426 -4.036 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.734 -3.191 -5.083 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.714 -2.171 -4.106 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.568 -3.929 -5.152 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.643 -3.418 -4.665 1.00 0.00 C ATOM 0 H TRP A 11 -3.717 -0.666 -2.113 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.040 -1.394 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.254 -1.547 -5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.485 0.047 -4.847 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.470 1.070 -3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.024 0.434 -3.119 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.662 -3.594 -5.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.648 -1.778 -3.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.590 -4.917 -5.589 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.537 -4.020 -4.732 1.00 0.00 H new ATOM 127 N GLN A 12 -5.802 -3.844 -3.667 1.00 0.00 N ATOM 128 CA GLN A 12 -5.704 -5.298 -3.618 1.00 0.00 C ATOM 129 C GLN A 12 -4.778 -5.819 -4.712 1.00 0.00 C ATOM 130 O GLN A 12 -5.069 -5.686 -5.901 1.00 0.00 O ATOM 131 CB GLN A 12 -7.090 -5.929 -3.763 1.00 0.00 C ATOM 132 CG GLN A 12 -7.266 -7.205 -2.956 1.00 0.00 C ATOM 133 CD GLN A 12 -8.722 -7.524 -2.678 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.233 -7.249 -1.592 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.399 -8.106 -3.660 1.00 0.00 N ATOM 0 H GLN A 12 -6.732 -3.491 -3.891 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.285 -5.576 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.844 -5.206 -3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.272 -6.147 -4.815 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.812 -8.037 -3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.732 -7.109 -2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.936 -8.316 -4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.383 -8.343 -3.531 1.00 0.00 H new ATOM 144 N CYS A 13 -3.662 -6.412 -4.303 1.00 0.00 N ATOM 145 CA CYS A 13 -2.692 -6.952 -5.247 1.00 0.00 C ATOM 146 C CYS A 13 -3.390 -7.736 -6.355 1.00 0.00 C ATOM 147 O CYS A 13 -4.193 -8.634 -6.103 1.00 0.00 O ATOM 148 CB CYS A 13 -1.691 -7.854 -4.523 1.00 0.00 C ATOM 149 SG CYS A 13 -0.066 -7.967 -5.339 1.00 0.00 S ATOM 0 H CYS A 13 -3.407 -6.531 -3.323 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.157 -6.116 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.551 -7.482 -3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.114 -8.855 -4.440 1.00 0.00 H new ATOM 154 N PRO A 14 -3.076 -7.389 -7.613 1.00 0.00 N ATOM 155 CA PRO A 14 -3.661 -8.048 -8.784 1.00 0.00 C ATOM 156 C PRO A 14 -3.166 -9.481 -8.951 1.00 0.00 C ATOM 157 O PRO A 14 -3.475 -10.143 -9.941 1.00 0.00 O ATOM 158 CB PRO A 14 -3.188 -7.179 -9.953 1.00 0.00 C ATOM 159 CG PRO A 14 -1.936 -6.537 -9.464 1.00 0.00 C ATOM 160 CD PRO A 14 -2.126 -6.328 -7.987 1.00 0.00 C ATOM 0 HA PRO A 14 -4.745 -8.129 -8.707 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.003 -7.780 -10.844 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.937 -6.434 -10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.071 -7.170 -9.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.759 -5.589 -9.973 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.186 -6.420 -7.444 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.524 -5.337 -7.769 1.00 0.00 H new ATOM 168 N GLY A 15 -2.395 -9.953 -7.977 1.00 0.00 N ATOM 169 CA GLY A 15 -1.869 -11.305 -8.035 1.00 0.00 C ATOM 170 C GLY A 15 -2.169 -12.098 -6.779 1.00 0.00 C ATOM 171 O GLY A 15 -2.638 -13.234 -6.850 1.00 0.00 O ATOM 0 H GLY A 15 -2.125 -9.424 -7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.294 -11.820 -8.896 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.790 -11.266 -8.187 1.00 0.00 H new ATOM 175 N CYS A 16 -1.897 -11.500 -5.624 1.00 0.00 N ATOM 176 CA CYS A 16 -2.138 -12.158 -4.346 1.00 0.00 C ATOM 177 C CYS A 16 -3.312 -11.513 -3.615 1.00 0.00 C ATOM 178 O CYS A 16 -3.677 -11.928 -2.514 1.00 0.00 O ATOM 179 CB CYS A 16 -0.883 -12.096 -3.472 1.00 0.00 C ATOM 180 SG CYS A 16 -0.575 -10.463 -2.727 1.00 0.00 S ATOM 0 H CYS A 16 -1.509 -10.560 -5.547 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.384 -13.201 -4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.971 -12.836 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.019 -12.377 -4.075 1.00 0.00 H new ATOM 185 N THR A 17 -3.901 -10.495 -4.235 1.00 0.00 N ATOM 186 CA THR A 17 -5.033 -9.792 -3.644 1.00 0.00 C ATOM 187 C THR A 17 -4.733 -9.376 -2.209 1.00 0.00 C ATOM 188 O THR A 17 -5.583 -9.498 -1.326 1.00 0.00 O ATOM 189 CB THR A 17 -6.304 -10.662 -3.660 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.143 -11.782 -2.782 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.606 -11.153 -5.067 1.00 0.00 C ATOM 0 H THR A 17 -3.613 -10.139 -5.146 1.00 0.00 H new ATOM 0 HA THR A 17 -5.204 -8.901 -4.249 1.00 0.00 H new ATOM 0 HB THR A 17 -7.140 -10.051 -3.319 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.280 -11.716 -2.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.508 -11.765 -5.053 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.758 -10.298 -5.726 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.769 -11.748 -5.432 1.00 0.00 H new ATOM 199 N PHE A 18 -3.520 -8.884 -1.981 1.00 0.00 N ATOM 200 CA PHE A 18 -3.108 -8.450 -0.652 1.00 0.00 C ATOM 201 C PHE A 18 -3.285 -6.942 -0.493 1.00 0.00 C ATOM 202 O PHE A 18 -2.352 -6.170 -0.715 1.00 0.00 O ATOM 203 CB PHE A 18 -1.649 -8.833 -0.396 1.00 0.00 C ATOM 204 CG PHE A 18 -1.119 -8.331 0.917 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.407 -8.998 2.096 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.332 -7.191 0.971 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.920 -8.539 3.306 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.158 -6.728 2.177 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.137 -7.402 3.346 1.00 0.00 C ATOM 0 H PHE A 18 -2.805 -8.776 -2.700 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.742 -8.952 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.556 -9.919 -0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.031 -8.439 -1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.019 -9.887 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.099 -6.659 0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.152 -9.069 4.218 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.771 -5.840 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.244 -7.041 4.290 1.00 0.00 H new ATOM 219 N ILE A 19 -4.488 -6.531 -0.108 1.00 0.00 N ATOM 220 CA ILE A 19 -4.788 -5.117 0.081 1.00 0.00 C ATOM 221 C ILE A 19 -3.564 -4.359 0.584 1.00 0.00 C ATOM 222 O ILE A 19 -3.314 -4.291 1.786 1.00 0.00 O ATOM 223 CB ILE A 19 -5.947 -4.915 1.075 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.249 -5.472 0.494 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.101 -3.441 1.417 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.812 -4.637 -0.635 1.00 0.00 C ATOM 0 H ILE A 19 -5.271 -7.157 0.079 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.082 -4.724 -0.892 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.719 -5.458 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.072 -6.485 0.133 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.992 -5.542 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.924 -3.315 2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.179 -3.074 1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.310 -2.877 0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.734 -5.091 -0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.021 -3.630 -0.274 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.087 -4.588 -1.448 1.00 0.00 H new ATOM 238 N ASN A 20 -2.806 -3.787 -0.346 1.00 0.00 N ATOM 239 CA ASN A 20 -1.609 -3.031 0.002 1.00 0.00 C ATOM 240 C ASN A 20 -1.930 -1.549 0.168 1.00 0.00 C ATOM 241 O ASN A 20 -2.578 -0.943 -0.686 1.00 0.00 O ATOM 242 CB ASN A 20 -0.534 -3.215 -1.071 1.00 0.00 C ATOM 243 CG ASN A 20 0.171 -4.553 -0.961 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.993 -4.762 -0.069 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.149 -5.467 -1.870 1.00 0.00 N ATOM 0 H ASN A 20 -3.000 -3.833 -1.346 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.233 -3.411 0.952 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.990 -3.128 -2.057 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.200 -2.413 -0.987 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.292 -6.386 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.836 -5.250 -2.592 1.00 0.00 H new ATOM 252 N LYS A 21 -1.471 -0.969 1.272 1.00 0.00 N ATOM 253 CA LYS A 21 -1.707 0.442 1.550 1.00 0.00 C ATOM 254 C LYS A 21 -1.624 1.270 0.272 1.00 0.00 C ATOM 255 O LYS A 21 -0.863 0.964 -0.646 1.00 0.00 O ATOM 256 CB LYS A 21 -0.691 0.959 2.571 1.00 0.00 C ATOM 257 CG LYS A 21 -0.808 0.297 3.934 1.00 0.00 C ATOM 258 CD LYS A 21 0.248 0.814 4.897 1.00 0.00 C ATOM 259 CE LYS A 21 0.014 0.299 6.309 1.00 0.00 C ATOM 260 NZ LYS A 21 1.002 0.857 7.273 1.00 0.00 N ATOM 0 H LYS A 21 -0.933 -1.455 1.989 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.711 0.542 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.315 0.798 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.820 2.035 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.800 0.483 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.705 -0.783 3.825 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.236 0.506 4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.237 1.904 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.994 0.562 6.629 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.076 -0.789 6.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.809 0.482 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.963 0.585 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.925 1.894 7.288 1.00 0.00 H new ATOM 274 N PRO A 22 -2.424 2.345 0.209 1.00 0.00 N ATOM 275 CA PRO A 22 -2.458 3.240 -0.952 1.00 0.00 C ATOM 276 C PRO A 22 -1.181 4.061 -1.088 1.00 0.00 C ATOM 277 O PRO A 22 -1.038 4.859 -2.015 1.00 0.00 O ATOM 278 CB PRO A 22 -3.652 4.152 -0.662 1.00 0.00 C ATOM 279 CG PRO A 22 -3.786 4.141 0.822 1.00 0.00 C ATOM 280 CD PRO A 22 -3.358 2.769 1.266 1.00 0.00 C ATOM 0 HA PRO A 22 -2.543 2.689 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.479 5.161 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.558 3.784 -1.144 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.162 4.911 1.276 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.814 4.346 1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.875 2.795 2.243 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.207 2.090 1.348 1.00 0.00 H new ATOM 288 N THR A 23 -0.252 3.861 -0.158 1.00 0.00 N ATOM 289 CA THR A 23 1.014 4.583 -0.173 1.00 0.00 C ATOM 290 C THR A 23 2.146 3.697 -0.679 1.00 0.00 C ATOM 291 O THR A 23 3.194 4.191 -1.097 1.00 0.00 O ATOM 292 CB THR A 23 1.376 5.112 1.227 1.00 0.00 C ATOM 293 OG1 THR A 23 1.480 4.022 2.150 1.00 0.00 O ATOM 294 CG2 THR A 23 0.332 6.102 1.720 1.00 0.00 C ATOM 0 H THR A 23 -0.353 3.204 0.616 1.00 0.00 H new ATOM 0 HA THR A 23 0.888 5.428 -0.850 1.00 0.00 H new ATOM 0 HB THR A 23 2.335 5.625 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.712 4.366 3.038 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.610 6.461 2.711 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.276 6.945 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.640 5.611 1.772 1.00 0.00 H new ATOM 302 N ARG A 24 1.929 2.387 -0.639 1.00 0.00 N ATOM 303 CA ARG A 24 2.933 1.432 -1.093 1.00 0.00 C ATOM 304 C ARG A 24 2.645 0.979 -2.521 1.00 0.00 C ATOM 305 O ARG A 24 1.740 0.184 -2.776 1.00 0.00 O ATOM 306 CB ARG A 24 2.974 0.220 -0.160 1.00 0.00 C ATOM 307 CG ARG A 24 4.262 -0.580 -0.256 1.00 0.00 C ATOM 308 CD ARG A 24 4.156 -1.900 0.491 1.00 0.00 C ATOM 309 NE ARG A 24 5.455 -2.548 0.644 1.00 0.00 N ATOM 310 CZ ARG A 24 5.713 -3.468 1.567 1.00 0.00 C ATOM 311 NH1 ARG A 24 4.765 -3.847 2.414 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.921 -4.013 1.644 1.00 0.00 N ATOM 0 H ARG A 24 1.067 1.962 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 24 3.904 1.927 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.843 0.559 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.133 -0.433 -0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.495 -0.771 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.086 0.005 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.720 -1.726 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.479 -2.566 -0.044 1.00 0.00 H new ATOM 0 HE ARG A 24 6.206 -2.280 0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.835 -3.432 2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.966 -4.554 3.122 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.653 -3.725 0.994 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.118 -4.719 2.353 1.00 0.00 H new ATOM 326 N PRO A 25 3.433 1.494 -3.476 1.00 0.00 N ATOM 327 CA PRO A 25 3.282 1.157 -4.895 1.00 0.00 C ATOM 328 C PRO A 25 3.693 -0.280 -5.195 1.00 0.00 C ATOM 329 O PRO A 25 3.692 -0.708 -6.349 1.00 0.00 O ATOM 330 CB PRO A 25 4.224 2.140 -5.595 1.00 0.00 C ATOM 331 CG PRO A 25 5.246 2.483 -4.567 1.00 0.00 C ATOM 332 CD PRO A 25 4.532 2.447 -3.245 1.00 0.00 C ATOM 0 HA PRO A 25 2.246 1.231 -5.224 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.683 1.690 -6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.690 3.028 -5.933 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.071 1.771 -4.584 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.672 3.469 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.190 2.115 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.158 3.431 -2.964 1.00 0.00 H new ATOM 340 N GLY A 26 4.044 -1.022 -4.149 1.00 0.00 N ATOM 341 CA GLY A 26 4.452 -2.404 -4.323 1.00 0.00 C ATOM 342 C GLY A 26 3.729 -3.345 -3.379 1.00 0.00 C ATOM 343 O GLY A 26 3.075 -2.906 -2.433 1.00 0.00 O ATOM 0 H GLY A 26 4.053 -0.691 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.261 -2.709 -5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.527 -2.486 -4.160 1.00 0.00 H new ATOM 347 N CYS A 27 3.846 -4.643 -3.637 1.00 0.00 N ATOM 348 CA CYS A 27 3.197 -5.649 -2.805 1.00 0.00 C ATOM 349 C CYS A 27 4.149 -6.162 -1.728 1.00 0.00 C ATOM 350 O CYS A 27 5.363 -5.984 -1.825 1.00 0.00 O ATOM 351 CB CYS A 27 2.708 -6.816 -3.666 1.00 0.00 C ATOM 352 SG CYS A 27 2.498 -8.378 -2.753 1.00 0.00 S ATOM 0 H CYS A 27 4.384 -5.023 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 27 2.341 -5.182 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.756 -6.543 -4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.416 -6.975 -4.479 1.00 0.00 H new ATOM 357 N GLU A 28 3.589 -6.798 -0.705 1.00 0.00 N ATOM 358 CA GLU A 28 4.389 -7.336 0.390 1.00 0.00 C ATOM 359 C GLU A 28 4.479 -8.857 0.302 1.00 0.00 C ATOM 360 O GLU A 28 5.531 -9.442 0.556 1.00 0.00 O ATOM 361 CB GLU A 28 3.791 -6.926 1.737 1.00 0.00 C ATOM 362 CG GLU A 28 4.530 -7.503 2.932 1.00 0.00 C ATOM 363 CD GLU A 28 3.957 -7.034 4.256 1.00 0.00 C ATOM 364 OE1 GLU A 28 2.805 -7.401 4.566 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.661 -6.300 4.980 1.00 0.00 O ATOM 0 H GLU A 28 2.585 -6.954 -0.611 1.00 0.00 H new ATOM 0 HA GLU A 28 5.395 -6.925 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.793 -5.838 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.750 -7.246 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.490 -8.591 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.581 -7.221 2.875 1.00 0.00 H new ATOM 372 N MET A 29 3.367 -9.490 -0.059 1.00 0.00 N ATOM 373 CA MET A 29 3.321 -10.942 -0.181 1.00 0.00 C ATOM 374 C MET A 29 4.143 -11.414 -1.375 1.00 0.00 C ATOM 375 O MET A 29 5.259 -11.911 -1.216 1.00 0.00 O ATOM 376 CB MET A 29 1.873 -11.417 -0.324 1.00 0.00 C ATOM 377 CG MET A 29 1.076 -11.335 0.968 1.00 0.00 C ATOM 378 SD MET A 29 1.199 -12.838 1.956 1.00 0.00 S ATOM 379 CE MET A 29 2.006 -12.211 3.428 1.00 0.00 C ATOM 0 H MET A 29 2.487 -9.020 -0.272 1.00 0.00 H new ATOM 0 HA MET A 29 3.750 -11.371 0.725 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.376 -10.817 -1.086 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.871 -12.448 -0.678 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.430 -10.488 1.556 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.029 -11.144 0.733 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.152 -13.025 4.138 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.973 -11.786 3.160 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.384 -11.440 3.883 1.00 0.00 H new ATOM 389 N CYS A 30 3.587 -11.256 -2.571 1.00 0.00 N ATOM 390 CA CYS A 30 4.268 -11.666 -3.793 1.00 0.00 C ATOM 391 C CYS A 30 5.079 -10.513 -4.377 1.00 0.00 C ATOM 392 O CYS A 30 5.457 -10.538 -5.549 1.00 0.00 O ATOM 393 CB CYS A 30 3.254 -12.165 -4.824 1.00 0.00 C ATOM 394 SG CYS A 30 2.127 -10.875 -5.443 1.00 0.00 S ATOM 0 H CYS A 30 2.665 -10.846 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 30 4.951 -12.478 -3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.792 -12.597 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.663 -12.966 -4.379 1.00 0.00 H new ATOM 399 N CYS A 31 5.342 -9.505 -3.553 1.00 0.00 N ATOM 400 CA CYS A 31 6.107 -8.342 -3.988 1.00 0.00 C ATOM 401 C CYS A 31 5.815 -8.013 -5.448 1.00 0.00 C ATOM 402 O CYS A 31 6.687 -7.535 -6.174 1.00 0.00 O ATOM 403 CB CYS A 31 7.604 -8.591 -3.798 1.00 0.00 C ATOM 404 SG CYS A 31 8.630 -7.118 -4.015 1.00 0.00 S ATOM 0 H CYS A 31 5.037 -9.470 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 31 5.807 -7.491 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.771 -8.993 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.927 -9.354 -4.506 1.00 0.00 H new ATOM 0 HG CYS A 31 8.341 -6.551 -5.149 1.00 0.00 H new ATOM 410 N ARG A 32 4.583 -8.275 -5.873 1.00 0.00 N ATOM 411 CA ARG A 32 4.177 -8.009 -7.248 1.00 0.00 C ATOM 412 C ARG A 32 3.838 -6.534 -7.440 1.00 0.00 C ATOM 413 O ARG A 32 2.850 -6.038 -6.899 1.00 0.00 O ATOM 414 CB ARG A 32 2.970 -8.873 -7.621 1.00 0.00 C ATOM 415 CG ARG A 32 2.434 -8.599 -9.017 1.00 0.00 C ATOM 416 CD ARG A 32 0.938 -8.857 -9.099 1.00 0.00 C ATOM 417 NE ARG A 32 0.473 -8.949 -10.480 1.00 0.00 N ATOM 418 CZ ARG A 32 0.583 -10.045 -11.222 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.139 -11.138 -10.717 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.136 -10.050 -12.471 1.00 0.00 N ATOM 0 H ARG A 32 3.849 -8.671 -5.285 1.00 0.00 H new ATOM 0 HA ARG A 32 5.012 -8.260 -7.902 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.250 -9.924 -7.548 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.174 -8.704 -6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.642 -7.565 -9.291 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.953 -9.230 -9.738 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.701 -9.782 -8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.404 -8.055 -8.589 1.00 0.00 H new ATOM 0 HE ARG A 32 0.040 -8.126 -10.898 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.483 -11.138 -9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.222 -11.979 -11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.293 -9.211 -12.863 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.221 -10.892 -13.040 1.00 0.00 H new ATOM 434 N ALA A 33 4.666 -5.838 -8.213 1.00 0.00 N ATOM 435 CA ALA A 33 4.454 -4.421 -8.477 1.00 0.00 C ATOM 436 C ALA A 33 2.966 -4.088 -8.529 1.00 0.00 C ATOM 437 O ALA A 33 2.148 -4.920 -8.923 1.00 0.00 O ATOM 438 CB ALA A 33 5.132 -4.019 -9.779 1.00 0.00 C ATOM 0 H ALA A 33 5.490 -6.233 -8.667 1.00 0.00 H new ATOM 0 HA ALA A 33 4.898 -3.855 -7.658 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.965 -2.958 -9.963 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.203 -4.211 -9.706 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.714 -4.600 -10.601 1.00 0.00 H new ATOM 444 N ARG A 34 2.623 -2.869 -8.128 1.00 0.00 N ATOM 445 CA ARG A 34 1.233 -2.428 -8.127 1.00 0.00 C ATOM 446 C ARG A 34 0.737 -2.191 -9.551 1.00 0.00 C ATOM 447 O ARG A 34 1.449 -1.658 -10.402 1.00 0.00 O ATOM 448 CB ARG A 34 1.082 -1.148 -7.304 1.00 0.00 C ATOM 449 CG ARG A 34 -0.325 -0.574 -7.321 1.00 0.00 C ATOM 450 CD ARG A 34 -0.352 0.854 -6.799 1.00 0.00 C ATOM 451 NE ARG A 34 0.583 1.716 -7.516 1.00 0.00 N ATOM 452 CZ ARG A 34 0.411 2.100 -8.776 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.655 1.699 -9.454 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.306 2.886 -9.360 1.00 0.00 N ATOM 0 H ARG A 34 3.288 -2.169 -7.800 1.00 0.00 H new ATOM 0 HA ARG A 34 0.629 -3.215 -7.676 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.369 -1.354 -6.273 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.776 -0.398 -7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.716 -0.598 -8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.980 -1.197 -6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.361 1.256 -6.894 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.106 0.857 -5.737 1.00 0.00 H new ATOM 0 HE ARG A 34 1.414 2.041 -7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.345 1.094 -9.008 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.785 1.995 -10.421 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.128 3.196 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.172 3.180 -10.328 1.00 0.00 H new ATOM 468 N PRO A 35 -0.513 -2.597 -9.817 1.00 0.00 N ATOM 469 CA PRO A 35 -1.133 -2.440 -11.136 1.00 0.00 C ATOM 470 C PRO A 35 -1.431 -0.981 -11.466 1.00 0.00 C ATOM 471 O PRO A 35 -2.083 -0.282 -10.692 1.00 0.00 O ATOM 472 CB PRO A 35 -2.433 -3.238 -11.015 1.00 0.00 C ATOM 473 CG PRO A 35 -2.746 -3.234 -9.559 1.00 0.00 C ATOM 474 CD PRO A 35 -1.419 -3.241 -8.851 1.00 0.00 C ATOM 0 HA PRO A 35 -0.479 -2.785 -11.937 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.235 -2.779 -11.593 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.310 -4.254 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.329 -2.354 -9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.339 -4.106 -9.285 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.462 -2.690 -7.912 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.097 -4.254 -8.612 1.00 0.00 H new ATOM 482 N GLU A 36 -0.951 -0.530 -12.621 1.00 0.00 N ATOM 483 CA GLU A 36 -1.167 0.846 -13.052 1.00 0.00 C ATOM 484 C GLU A 36 -2.657 1.148 -13.181 1.00 0.00 C ATOM 485 O GLU A 36 -3.126 2.205 -12.759 1.00 0.00 O ATOM 486 CB GLU A 36 -0.466 1.102 -14.388 1.00 0.00 C ATOM 487 CG GLU A 36 1.043 0.933 -14.326 1.00 0.00 C ATOM 488 CD GLU A 36 1.756 2.206 -13.913 1.00 0.00 C ATOM 489 OE1 GLU A 36 1.164 2.995 -13.147 1.00 0.00 O ATOM 490 OE2 GLU A 36 2.904 2.413 -14.357 1.00 0.00 O ATOM 0 H GLU A 36 -0.411 -1.097 -13.274 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.744 1.507 -12.296 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.869 0.420 -15.137 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.696 2.114 -14.722 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.287 0.139 -13.620 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.410 0.616 -15.302 1.00 0.00 H new ATOM 497 N ALA A 37 -3.396 0.211 -13.766 1.00 0.00 N ATOM 498 CA ALA A 37 -4.833 0.376 -13.950 1.00 0.00 C ATOM 499 C ALA A 37 -5.467 1.053 -12.740 1.00 0.00 C ATOM 500 O ALA A 37 -6.242 1.999 -12.881 1.00 0.00 O ATOM 501 CB ALA A 37 -5.490 -0.972 -14.207 1.00 0.00 C ATOM 0 H ALA A 37 -3.024 -0.670 -14.121 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.992 1.017 -14.817 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.563 -0.834 -14.343 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.065 -1.418 -15.106 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.314 -1.631 -13.357 1.00 0.00 H new ATOM 507 N TYR A 38 -5.133 0.563 -11.551 1.00 0.00 N ATOM 508 CA TYR A 38 -5.673 1.120 -10.316 1.00 0.00 C ATOM 509 C TYR A 38 -5.215 2.562 -10.123 1.00 0.00 C ATOM 510 O TYR A 38 -4.148 2.954 -10.595 1.00 0.00 O ATOM 511 CB TYR A 38 -5.242 0.271 -9.119 1.00 0.00 C ATOM 512 CG TYR A 38 -5.312 1.007 -7.799 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.505 1.098 -7.094 1.00 0.00 C ATOM 514 CD2 TYR A 38 -4.183 1.609 -7.257 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.574 1.770 -5.889 1.00 0.00 C ATOM 516 CE2 TYR A 38 -4.241 2.281 -6.051 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.439 2.359 -5.372 1.00 0.00 C ATOM 518 OH TYR A 38 -5.502 3.028 -4.170 1.00 0.00 O ATOM 0 H TYR A 38 -4.491 -0.218 -11.416 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.761 1.110 -10.387 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.875 -0.615 -9.066 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.221 -0.076 -9.279 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.395 0.635 -7.495 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.244 1.551 -7.787 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.511 1.834 -5.355 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.354 2.742 -5.643 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.617 3.384 -3.947 1.00 0.00 H new ATOM 528 N GLN A 39 -6.030 3.346 -9.425 1.00 0.00 N ATOM 529 CA GLN A 39 -5.709 4.746 -9.168 1.00 0.00 C ATOM 530 C GLN A 39 -5.569 5.007 -7.672 1.00 0.00 C ATOM 531 O GLN A 39 -6.280 4.417 -6.859 1.00 0.00 O ATOM 532 CB GLN A 39 -6.790 5.654 -9.757 1.00 0.00 C ATOM 533 CG GLN A 39 -8.144 5.505 -9.084 1.00 0.00 C ATOM 534 CD GLN A 39 -9.116 6.600 -9.477 1.00 0.00 C ATOM 535 OE1 GLN A 39 -9.453 6.755 -10.651 1.00 0.00 O ATOM 536 NE2 GLN A 39 -9.571 7.368 -8.494 1.00 0.00 N ATOM 0 H GLN A 39 -6.917 3.036 -9.027 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.756 4.968 -9.647 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.465 6.691 -9.675 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.896 5.436 -10.820 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.570 4.536 -9.344 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.011 5.514 -8.002 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.265 7.204 -7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.227 8.122 -8.698 1.00 0.00 H new ATOM 545 N VAL A 40 -4.646 5.894 -7.316 1.00 0.00 N ATOM 546 CA VAL A 40 -4.412 6.234 -5.917 1.00 0.00 C ATOM 547 C VAL A 40 -4.587 7.730 -5.679 1.00 0.00 C ATOM 548 O VAL A 40 -4.135 8.566 -6.461 1.00 0.00 O ATOM 549 CB VAL A 40 -3.000 5.816 -5.467 1.00 0.00 C ATOM 550 CG1 VAL A 40 -1.946 6.412 -6.388 1.00 0.00 C ATOM 551 CG2 VAL A 40 -2.756 6.232 -4.024 1.00 0.00 C ATOM 0 H VAL A 40 -4.048 6.390 -7.976 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.149 5.686 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.926 4.730 -5.526 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.955 6.105 -6.053 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.111 6.059 -7.406 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.016 7.500 -6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.753 5.929 -3.722 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.849 7.314 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.490 5.751 -3.378 1.00 0.00 H new ATOM 561 N PRO A 41 -5.259 8.077 -4.571 1.00 0.00 N ATOM 562 CA PRO A 41 -5.509 9.474 -4.202 1.00 0.00 C ATOM 563 C PRO A 41 -4.236 10.197 -3.776 1.00 0.00 C ATOM 564 O PRO A 41 -3.671 9.910 -2.721 1.00 0.00 O ATOM 565 CB PRO A 41 -6.480 9.362 -3.025 1.00 0.00 C ATOM 566 CG PRO A 41 -6.213 8.018 -2.440 1.00 0.00 C ATOM 567 CD PRO A 41 -5.826 7.134 -3.593 1.00 0.00 C ATOM 0 HA PRO A 41 -5.898 10.053 -5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.309 10.153 -2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.515 9.451 -3.356 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.414 8.066 -1.700 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.096 7.631 -1.931 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.098 6.379 -3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.687 6.603 -3.999 1.00 0.00 H new ATOM 575 N ALA A 42 -3.790 11.138 -4.602 1.00 0.00 N ATOM 576 CA ALA A 42 -2.586 11.904 -4.308 1.00 0.00 C ATOM 577 C ALA A 42 -2.754 12.725 -3.035 1.00 0.00 C ATOM 578 O ALA A 42 -3.873 12.955 -2.576 1.00 0.00 O ATOM 579 CB ALA A 42 -2.238 12.810 -5.480 1.00 0.00 C ATOM 0 H ALA A 42 -4.245 11.388 -5.480 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.768 11.201 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.336 13.376 -5.247 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.066 12.204 -6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.062 13.499 -5.664 1.00 0.00 H new ATOM 585 N SER A 43 -1.635 13.164 -2.467 1.00 0.00 N ATOM 586 CA SER A 43 -1.659 13.956 -1.242 1.00 0.00 C ATOM 587 C SER A 43 -2.311 13.177 -0.104 1.00 0.00 C ATOM 588 O SER A 43 -3.061 13.737 0.696 1.00 0.00 O ATOM 589 CB SER A 43 -2.410 15.269 -1.473 1.00 0.00 C ATOM 590 OG SER A 43 -2.012 16.256 -0.538 1.00 0.00 O ATOM 0 H SER A 43 -0.701 12.985 -2.835 1.00 0.00 H new ATOM 0 HA SER A 43 -0.629 14.179 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.222 15.626 -2.486 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.483 15.097 -1.390 1.00 0.00 H new ATOM 0 HG SER A 43 -2.505 17.086 -0.708 1.00 0.00 H new ATOM 596 N TYR A 44 -2.020 11.883 -0.039 1.00 0.00 N ATOM 597 CA TYR A 44 -2.579 11.025 0.999 1.00 0.00 C ATOM 598 C TYR A 44 -2.094 11.453 2.380 1.00 0.00 C ATOM 599 O TYR A 44 -0.995 11.990 2.524 1.00 0.00 O ATOM 600 CB TYR A 44 -2.200 9.565 0.743 1.00 0.00 C ATOM 601 CG TYR A 44 -3.046 8.576 1.512 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.271 8.147 1.017 1.00 0.00 C ATOM 603 CD2 TYR A 44 -2.619 8.069 2.733 1.00 0.00 C ATOM 604 CE1 TYR A 44 -5.048 7.244 1.716 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.389 7.164 3.439 1.00 0.00 C ATOM 606 CZ TYR A 44 -4.602 6.755 2.927 1.00 0.00 C ATOM 607 OH TYR A 44 -5.372 5.854 3.626 1.00 0.00 O ATOM 0 H TYR A 44 -1.400 11.405 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.664 11.122 0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.291 9.356 -0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.153 9.418 1.008 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.622 8.526 0.069 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.669 8.387 3.137 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.999 6.923 1.317 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.042 6.779 4.387 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.914 5.608 4.457 1.00 0.00 H new ATOM 617 N GLN A 45 -2.920 11.211 3.392 1.00 0.00 N ATOM 618 CA GLN A 45 -2.576 11.572 4.762 1.00 0.00 C ATOM 619 C GLN A 45 -2.064 10.359 5.532 1.00 0.00 C ATOM 620 O GLN A 45 -2.354 9.211 5.195 1.00 0.00 O ATOM 621 CB GLN A 45 -3.790 12.168 5.476 1.00 0.00 C ATOM 622 CG GLN A 45 -4.060 13.619 5.110 1.00 0.00 C ATOM 623 CD GLN A 45 -4.986 13.758 3.918 1.00 0.00 C ATOM 624 OE1 GLN A 45 -4.742 13.181 2.857 1.00 0.00 O ATOM 625 NE2 GLN A 45 -6.056 14.526 4.085 1.00 0.00 N ATOM 0 H GLN A 45 -3.832 10.766 3.289 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.783 12.319 4.725 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.671 11.572 5.237 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.639 12.096 6.553 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.498 14.130 5.967 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.115 14.116 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.219 14.985 4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.715 14.657 3.317 1.00 0.00 H new ATOM 634 N PRO A 46 -1.283 10.617 6.592 1.00 0.00 N ATOM 635 CA PRO A 46 -0.714 9.559 7.432 1.00 0.00 C ATOM 636 C PRO A 46 -1.774 8.845 8.263 1.00 0.00 C ATOM 637 O PRO A 46 -1.461 7.959 9.058 1.00 0.00 O ATOM 638 CB PRO A 46 0.260 10.312 8.340 1.00 0.00 C ATOM 639 CG PRO A 46 -0.272 11.703 8.396 1.00 0.00 C ATOM 640 CD PRO A 46 -0.896 11.961 7.052 1.00 0.00 C ATOM 0 HA PRO A 46 -0.244 8.775 6.838 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.302 9.864 9.333 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.273 10.291 7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.007 11.808 9.194 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.525 12.418 8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.759 12.623 7.130 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.193 12.433 6.366 1.00 0.00 H new ATOM 648 N SER A 47 -3.030 9.237 8.074 1.00 0.00 N ATOM 649 CA SER A 47 -4.137 8.636 8.809 1.00 0.00 C ATOM 650 C SER A 47 -4.027 8.941 10.300 1.00 0.00 C ATOM 651 O SER A 47 -4.197 8.057 11.140 1.00 0.00 O ATOM 652 CB SER A 47 -4.164 7.123 8.587 1.00 0.00 C ATOM 653 OG SER A 47 -4.199 6.811 7.205 1.00 0.00 O ATOM 0 H SER A 47 -3.306 9.968 7.418 1.00 0.00 H new ATOM 0 HA SER A 47 -5.066 9.067 8.435 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.284 6.670 9.043 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.036 6.695 9.082 1.00 0.00 H new ATOM 0 HG SER A 47 -4.214 5.838 7.090 1.00 0.00 H new ATOM 659 N GLY A 48 -3.741 10.199 10.622 1.00 0.00 N ATOM 660 CA GLY A 48 -3.613 10.599 12.011 1.00 0.00 C ATOM 661 C GLY A 48 -4.947 10.956 12.637 1.00 0.00 C ATOM 662 O GLY A 48 -5.783 11.624 12.029 1.00 0.00 O ATOM 0 H GLY A 48 -3.596 10.948 9.945 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.154 9.789 12.578 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.942 11.456 12.079 1.00 0.00 H new ATOM 666 N PRO A 49 -5.161 10.503 13.881 1.00 0.00 N ATOM 667 CA PRO A 49 -6.401 10.765 14.617 1.00 0.00 C ATOM 668 C PRO A 49 -6.537 12.229 15.021 1.00 0.00 C ATOM 669 O PRO A 49 -7.646 12.748 15.146 1.00 0.00 O ATOM 670 CB PRO A 49 -6.273 9.877 15.857 1.00 0.00 C ATOM 671 CG PRO A 49 -4.806 9.700 16.046 1.00 0.00 C ATOM 672 CD PRO A 49 -4.208 9.700 14.666 1.00 0.00 C ATOM 0 HA PRO A 49 -7.285 10.554 14.015 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.731 10.345 16.728 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.772 8.919 15.711 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.390 10.506 16.651 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -4.589 8.767 16.565 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.211 10.141 14.660 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.112 8.689 14.270 1.00 0.00 H new ATOM 680 N SER A 50 -5.402 12.890 15.224 1.00 0.00 N ATOM 681 CA SER A 50 -5.394 14.294 15.618 1.00 0.00 C ATOM 682 C SER A 50 -5.373 15.202 14.392 1.00 0.00 C ATOM 683 O SER A 50 -4.648 16.196 14.355 1.00 0.00 O ATOM 684 CB SER A 50 -4.185 14.590 16.507 1.00 0.00 C ATOM 685 OG SER A 50 -4.404 15.744 17.299 1.00 0.00 O ATOM 0 H SER A 50 -4.476 12.476 15.122 1.00 0.00 H new ATOM 0 HA SER A 50 -6.306 14.493 16.181 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.986 13.735 17.153 1.00 0.00 H new ATOM 0 HB3 SER A 50 -3.300 14.733 15.887 1.00 0.00 H new ATOM 0 HG SER A 50 -4.554 16.517 16.716 1.00 0.00 H new ATOM 691 N SER A 51 -6.172 14.851 13.390 1.00 0.00 N ATOM 692 CA SER A 51 -6.243 15.631 12.160 1.00 0.00 C ATOM 693 C SER A 51 -7.462 16.548 12.167 1.00 0.00 C ATOM 694 O SER A 51 -7.352 17.748 11.917 1.00 0.00 O ATOM 695 CB SER A 51 -6.297 14.703 10.945 1.00 0.00 C ATOM 696 OG SER A 51 -7.487 13.934 10.942 1.00 0.00 O ATOM 0 H SER A 51 -6.779 14.032 13.406 1.00 0.00 H new ATOM 0 HA SER A 51 -5.346 16.248 12.099 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.239 15.293 10.030 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.432 14.040 10.951 1.00 0.00 H new ATOM 0 HG SER A 51 -7.296 13.035 11.283 1.00 0.00 H new ATOM 702 N GLY A 52 -8.626 15.973 12.456 1.00 0.00 N ATOM 703 CA GLY A 52 -9.850 16.753 12.492 1.00 0.00 C ATOM 704 C GLY A 52 -10.926 16.182 11.590 1.00 0.00 C ATOM 705 O GLY A 52 -11.534 15.175 11.946 1.00 0.00 O ATOM 0 H GLY A 52 -8.743 14.982 12.666 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.222 16.793 13.516 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -9.633 17.778 12.191 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.040 -9.549 -3.996 1.00 0.00 ZN