USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 461 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 HIS :FLIP no HE2:sc= 0.0361 F(o=-0.59,f=0.036) USER MOD Single : A 4 THR OG1 : rot 11:sc= 1.19 USER MOD Single : A 8 SER OG : rot 45:sc= 0.0249 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.189 K(o=-0.19,f=-2.2!) USER MOD Single : A 16 GLN :FLIP amide:sc= -1.1 F(o=-1.6,f=-1.1) USER MOD Single : A 30 SER OG : rot 180:sc= -0.408 USER MOD Single : A 35 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.3!) USER MOD Single : A 37 HIS :FLIP no HE2:sc= -4.32! C(o=-5.1!,f=-4.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.635 USER MOD Single : A 53 TYR OH : rot 115:sc= 0.859 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -5.4! C(o=-5.4!,f=-10!) USER MOD Single : A 60 THR OG1 : rot 82:sc= 0.173 USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 65 TYR OH : rot 3:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.883 -15.703 -5.936 1.00 0.00 N ATOM 2 CA GLY A 1 -10.160 -15.717 -5.169 1.00 0.00 C ATOM 3 C GLY A 1 -11.121 -14.637 -5.624 1.00 0.00 C ATOM 4 O GLY A 1 -11.534 -14.612 -6.783 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.260 -16.460 -5.587 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.082 -15.856 -6.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.413 -14.783 -5.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.635 -16.692 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.945 -15.585 -4.109 1.00 0.00 H new ATOM 10 N SER A 2 -11.478 -13.742 -4.708 1.00 0.00 N ATOM 11 CA SER A 2 -12.398 -12.654 -5.020 1.00 0.00 C ATOM 12 C SER A 2 -11.753 -11.301 -4.738 1.00 0.00 C ATOM 13 O SER A 2 -10.700 -11.224 -4.106 1.00 0.00 O ATOM 14 CB SER A 2 -13.686 -12.798 -4.207 1.00 0.00 C ATOM 15 OG SER A 2 -13.405 -13.152 -2.864 1.00 0.00 O ATOM 0 H SER A 2 -11.144 -13.749 -3.744 1.00 0.00 H new ATOM 0 HA SER A 2 -12.640 -12.708 -6.082 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.241 -11.860 -4.231 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.323 -13.557 -4.661 1.00 0.00 H new ATOM 0 HG SER A 2 -14.244 -13.236 -2.365 1.00 0.00 H new ATOM 21 N HIS A 3 -12.392 -10.236 -5.212 1.00 0.00 N ATOM 22 CA HIS A 3 -11.879 -8.886 -5.010 1.00 0.00 C ATOM 23 C HIS A 3 -13.018 -7.897 -4.780 1.00 0.00 C ATOM 24 O HIS A 3 -13.837 -7.661 -5.667 1.00 0.00 O ATOM 25 CB HIS A 3 -11.045 -8.450 -6.217 1.00 0.00 C ATOM 26 CG HIS A 3 -9.574 -8.667 -6.039 1.00 0.00 C ATOM 27 ND1 HIS A 3 -8.864 -9.803 -5.841 1.00 0.00 N flip ATOM 28 CD2 HIS A 3 -8.654 -7.640 -6.053 1.00 0.00 C flip ATOM 29 CE1 HIS A 3 -7.543 -9.444 -5.740 1.00 0.00 C flip ATOM 30 NE2 HIS A 3 -7.442 -8.134 -5.872 1.00 0.00 N flip ATOM 0 H HIS A 3 -13.265 -10.282 -5.738 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.246 -8.894 -4.122 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.381 -8.998 -7.097 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.227 -7.393 -6.411 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -9.241 -10.749 -5.779 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.888 -6.595 -6.191 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.719 -10.123 -5.579 1.00 0.00 H new ATOM 39 N THR A 4 -13.060 -7.321 -3.583 1.00 0.00 N ATOM 40 CA THR A 4 -14.096 -6.355 -3.236 1.00 0.00 C ATOM 41 C THR A 4 -13.799 -5.706 -1.880 1.00 0.00 C ATOM 42 O THR A 4 -13.570 -4.499 -1.803 1.00 0.00 O ATOM 43 CB THR A 4 -15.474 -7.032 -3.234 1.00 0.00 C ATOM 44 OG1 THR A 4 -15.996 -7.096 -4.549 1.00 0.00 O ATOM 45 CG2 THR A 4 -16.505 -6.332 -2.372 1.00 0.00 C ATOM 0 H THR A 4 -12.389 -7.506 -2.837 1.00 0.00 H new ATOM 0 HA THR A 4 -14.104 -5.566 -3.988 1.00 0.00 H new ATOM 0 HB THR A 4 -15.299 -8.024 -2.817 1.00 0.00 H new ATOM 0 HG1 THR A 4 -15.296 -6.853 -5.191 1.00 0.00 H new ATOM 0 HG21 THR A 4 -17.450 -6.872 -2.425 1.00 0.00 H new ATOM 0 HG22 THR A 4 -16.159 -6.307 -1.339 1.00 0.00 H new ATOM 0 HG23 THR A 4 -16.649 -5.313 -2.732 1.00 0.00 H new ATOM 53 N PRO A 5 -13.793 -6.497 -0.791 1.00 0.00 N ATOM 54 CA PRO A 5 -13.516 -5.981 0.553 1.00 0.00 C ATOM 55 C PRO A 5 -12.037 -5.667 0.756 1.00 0.00 C ATOM 56 O PRO A 5 -11.310 -6.435 1.386 1.00 0.00 O ATOM 57 CB PRO A 5 -13.948 -7.130 1.463 1.00 0.00 C ATOM 58 CG PRO A 5 -13.743 -8.352 0.637 1.00 0.00 C ATOM 59 CD PRO A 5 -14.052 -7.951 -0.780 1.00 0.00 C ATOM 0 HA PRO A 5 -14.036 -5.043 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.351 -7.161 2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.989 -7.026 1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.719 -8.715 0.725 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.397 -9.159 0.966 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.418 -8.477 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.085 -8.177 -1.045 1.00 0.00 H new ATOM 67 N ASP A 6 -11.596 -4.536 0.215 1.00 0.00 N ATOM 68 CA ASP A 6 -10.199 -4.126 0.336 1.00 0.00 C ATOM 69 C ASP A 6 -10.085 -2.741 0.966 1.00 0.00 C ATOM 70 O ASP A 6 -11.035 -1.959 0.947 1.00 0.00 O ATOM 71 CB ASP A 6 -9.527 -4.127 -1.039 1.00 0.00 C ATOM 72 CG ASP A 6 -10.213 -3.195 -2.018 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.459 -3.234 -2.102 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.505 -2.426 -2.701 1.00 0.00 O ATOM 0 H ASP A 6 -12.183 -3.888 -0.310 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.694 -4.841 0.985 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.483 -3.832 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.531 -5.140 -1.442 1.00 0.00 H new ATOM 79 N GLU A 7 -8.914 -2.447 1.520 1.00 0.00 N ATOM 80 CA GLU A 7 -8.669 -1.151 2.156 1.00 0.00 C ATOM 81 C GLU A 7 -7.248 -0.679 1.871 1.00 0.00 C ATOM 82 O GLU A 7 -6.314 -1.481 1.850 1.00 0.00 O ATOM 83 CB GLU A 7 -8.893 -1.247 3.665 1.00 0.00 C ATOM 84 CG GLU A 7 -8.242 -2.466 4.300 1.00 0.00 C ATOM 85 CD GLU A 7 -9.208 -3.267 5.152 1.00 0.00 C ATOM 86 OE1 GLU A 7 -10.355 -3.482 4.706 1.00 0.00 O ATOM 87 OE2 GLU A 7 -8.818 -3.679 6.264 1.00 0.00 O ATOM 0 H GLU A 7 -8.119 -3.085 1.543 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.370 -0.427 1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.502 -0.347 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.964 -1.272 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.838 -3.107 3.516 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.401 -2.145 4.915 1.00 0.00 H new ATOM 94 N SER A 8 -7.084 0.620 1.635 1.00 0.00 N ATOM 95 CA SER A 8 -5.763 1.167 1.335 1.00 0.00 C ATOM 96 C SER A 8 -5.293 2.171 2.385 1.00 0.00 C ATOM 97 O SER A 8 -6.066 2.991 2.888 1.00 0.00 O ATOM 98 CB SER A 8 -5.763 1.825 -0.046 1.00 0.00 C ATOM 99 OG SER A 8 -4.528 2.469 -0.305 1.00 0.00 O ATOM 0 H SER A 8 -7.838 1.306 1.645 1.00 0.00 H new ATOM 0 HA SER A 8 -5.064 0.331 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.951 1.072 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.574 2.550 -0.107 1.00 0.00 H new ATOM 0 HG SER A 8 -3.790 1.881 -0.039 1.00 0.00 H new ATOM 105 N PHE A 9 -3.999 2.108 2.686 1.00 0.00 N ATOM 106 CA PHE A 9 -3.379 3.012 3.638 1.00 0.00 C ATOM 107 C PHE A 9 -2.095 3.547 3.032 1.00 0.00 C ATOM 108 O PHE A 9 -1.340 2.805 2.394 1.00 0.00 O ATOM 109 CB PHE A 9 -3.089 2.320 4.977 1.00 0.00 C ATOM 110 CG PHE A 9 -3.774 0.991 5.142 1.00 0.00 C ATOM 111 CD1 PHE A 9 -5.120 0.929 5.467 1.00 0.00 C ATOM 112 CD2 PHE A 9 -3.073 -0.192 4.971 1.00 0.00 C ATOM 113 CE1 PHE A 9 -5.754 -0.289 5.619 1.00 0.00 C ATOM 114 CE2 PHE A 9 -3.703 -1.413 5.123 1.00 0.00 C ATOM 115 CZ PHE A 9 -5.045 -1.461 5.447 1.00 0.00 C ATOM 0 H PHE A 9 -3.356 1.430 2.276 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.069 3.830 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.013 2.177 5.074 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.397 2.979 5.789 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.679 1.843 5.603 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.024 -0.160 4.716 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.803 -0.324 5.872 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.146 -2.329 4.989 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.539 -2.414 5.566 1.00 0.00 H new ATOM 125 N LEU A 10 -1.858 4.835 3.212 1.00 0.00 N ATOM 126 CA LEU A 10 -0.665 5.460 2.666 1.00 0.00 C ATOM 127 C LEU A 10 0.364 5.692 3.763 1.00 0.00 C ATOM 128 O LEU A 10 0.058 6.255 4.814 1.00 0.00 O ATOM 129 CB LEU A 10 -1.023 6.766 1.960 1.00 0.00 C ATOM 130 CG LEU A 10 -0.663 6.794 0.474 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.115 8.099 -0.164 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.834 6.589 0.284 1.00 0.00 C ATOM 0 H LEU A 10 -2.471 5.465 3.729 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.224 4.789 1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.093 6.942 2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.513 7.589 2.461 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.186 5.976 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.849 8.098 -1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.196 8.199 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.624 8.936 0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.072 6.612 -0.779 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.378 7.384 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.125 5.625 0.700 1.00 0.00 H new ATOM 144 N CYS A 11 1.582 5.234 3.510 1.00 0.00 N ATOM 145 CA CYS A 11 2.668 5.367 4.476 1.00 0.00 C ATOM 146 C CYS A 11 3.683 6.405 4.020 1.00 0.00 C ATOM 147 O CYS A 11 4.025 6.481 2.840 1.00 0.00 O ATOM 148 CB CYS A 11 3.352 4.016 4.692 1.00 0.00 C ATOM 149 SG CYS A 11 2.250 2.730 5.368 1.00 0.00 S ATOM 0 H CYS A 11 1.845 4.766 2.643 1.00 0.00 H new ATOM 0 HA CYS A 11 2.242 5.704 5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.759 3.670 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.195 4.151 5.369 1.00 0.00 H new ATOM 154 N TYR A 12 4.159 7.207 4.966 1.00 0.00 N ATOM 155 CA TYR A 12 5.135 8.249 4.664 1.00 0.00 C ATOM 156 C TYR A 12 6.427 8.024 5.440 1.00 0.00 C ATOM 157 O TYR A 12 6.412 7.854 6.661 1.00 0.00 O ATOM 158 CB TYR A 12 4.564 9.631 5.000 1.00 0.00 C ATOM 159 CG TYR A 12 3.072 9.749 4.781 1.00 0.00 C ATOM 160 CD1 TYR A 12 2.175 9.139 5.649 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.561 10.468 3.709 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.811 9.243 5.453 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.199 10.577 3.507 1.00 0.00 C ATOM 164 CZ TYR A 12 0.328 9.963 4.381 1.00 0.00 C ATOM 165 OH TYR A 12 -1.030 10.069 4.183 1.00 0.00 O ATOM 0 H TYR A 12 3.886 7.156 5.947 1.00 0.00 H new ATOM 0 HA TYR A 12 5.356 8.203 3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.788 9.862 6.042 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.071 10.380 4.392 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.550 8.575 6.490 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.240 10.950 3.021 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.127 8.763 6.136 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.818 11.141 2.668 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.203 10.611 3.385 1.00 0.00 H new ATOM 175 N GLN A 13 7.544 8.032 4.720 1.00 0.00 N ATOM 176 CA GLN A 13 8.854 7.840 5.332 1.00 0.00 C ATOM 177 C GLN A 13 9.846 8.846 4.759 1.00 0.00 C ATOM 178 O GLN A 13 9.760 9.210 3.585 1.00 0.00 O ATOM 179 CB GLN A 13 9.369 6.408 5.109 1.00 0.00 C ATOM 180 CG GLN A 13 8.632 5.627 4.029 1.00 0.00 C ATOM 181 CD GLN A 13 7.675 4.601 4.602 1.00 0.00 C ATOM 182 OE1 GLN A 13 6.465 4.821 4.649 1.00 0.00 O ATOM 183 NE2 GLN A 13 8.215 3.470 5.044 1.00 0.00 N ATOM 0 H GLN A 13 7.568 8.170 3.710 1.00 0.00 H new ATOM 0 HA GLN A 13 8.754 7.999 6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.426 6.453 4.848 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.296 5.860 6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.078 6.322 3.397 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.358 5.124 3.390 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.224 3.329 4.986 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.621 2.742 5.442 1.00 0.00 H new ATOM 192 N PRO A 14 10.807 9.311 5.576 1.00 0.00 N ATOM 193 CA PRO A 14 11.818 10.285 5.140 1.00 0.00 C ATOM 194 C PRO A 14 12.627 9.819 3.928 1.00 0.00 C ATOM 195 O PRO A 14 13.554 10.506 3.499 1.00 0.00 O ATOM 196 CB PRO A 14 12.733 10.427 6.361 1.00 0.00 C ATOM 197 CG PRO A 14 11.900 9.996 7.518 1.00 0.00 C ATOM 198 CD PRO A 14 10.985 8.929 6.989 1.00 0.00 C ATOM 0 HA PRO A 14 11.351 11.216 4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.623 9.805 6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.074 11.455 6.481 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.522 9.612 8.326 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.331 10.833 7.924 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.425 7.936 7.086 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.036 8.910 7.524 1.00 0.00 H new ATOM 206 N ASP A 15 12.284 8.656 3.377 1.00 0.00 N ATOM 207 CA ASP A 15 12.998 8.128 2.220 1.00 0.00 C ATOM 208 C ASP A 15 12.113 8.137 0.977 1.00 0.00 C ATOM 209 O ASP A 15 12.590 8.385 -0.129 1.00 0.00 O ATOM 210 CB ASP A 15 13.483 6.705 2.502 1.00 0.00 C ATOM 211 CG ASP A 15 14.783 6.681 3.280 1.00 0.00 C ATOM 212 OD1 ASP A 15 15.594 7.615 3.111 1.00 0.00 O ATOM 213 OD2 ASP A 15 14.990 5.728 4.061 1.00 0.00 O ATOM 0 H ASP A 15 11.522 8.066 3.711 1.00 0.00 H new ATOM 0 HA ASP A 15 13.858 8.771 2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.718 6.168 3.062 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.618 6.176 1.558 1.00 0.00 H new ATOM 218 N GLN A 16 10.825 7.857 1.163 1.00 0.00 N ATOM 219 CA GLN A 16 9.884 7.826 0.034 1.00 0.00 C ATOM 220 C GLN A 16 8.446 7.666 0.519 1.00 0.00 C ATOM 221 O GLN A 16 8.182 7.655 1.720 1.00 0.00 O ATOM 222 CB GLN A 16 10.236 6.667 -0.902 1.00 0.00 C ATOM 223 CG GLN A 16 11.164 7.059 -2.040 1.00 0.00 C ATOM 224 CD GLN A 16 12.476 6.298 -2.014 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.584 7.025 -2.096 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 12.493 5.070 -1.922 1.00 0.00 N flip ATOM 0 H GLN A 16 10.408 7.650 2.071 1.00 0.00 H new ATOM 0 HA GLN A 16 9.965 8.773 -0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.704 5.872 -0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.316 6.257 -1.320 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.663 6.878 -2.991 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.368 8.128 -1.985 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.617 4.551 -1.861 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.383 4.572 -1.906 1.00 0.00 H new ATOM 235 N VAL A 17 7.521 7.529 -0.428 1.00 0.00 N ATOM 236 CA VAL A 17 6.107 7.351 -0.102 1.00 0.00 C ATOM 237 C VAL A 17 5.601 6.027 -0.666 1.00 0.00 C ATOM 238 O VAL A 17 5.826 5.719 -1.837 1.00 0.00 O ATOM 239 CB VAL A 17 5.237 8.501 -0.652 1.00 0.00 C ATOM 240 CG1 VAL A 17 4.046 8.746 0.261 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.056 9.776 -0.818 1.00 0.00 C ATOM 0 H VAL A 17 7.724 7.538 -1.427 1.00 0.00 H new ATOM 0 HA VAL A 17 6.025 7.352 0.985 1.00 0.00 H new ATOM 0 HB VAL A 17 4.869 8.208 -1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.442 9.560 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.442 7.841 0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.400 9.013 1.257 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.418 10.570 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.461 10.077 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.875 9.594 -1.514 1.00 0.00 H new ATOM 251 N CYS A 18 4.936 5.235 0.171 1.00 0.00 N ATOM 252 CA CYS A 18 4.428 3.933 -0.262 1.00 0.00 C ATOM 253 C CYS A 18 2.949 3.755 0.072 1.00 0.00 C ATOM 254 O CYS A 18 2.528 3.954 1.211 1.00 0.00 O ATOM 255 CB CYS A 18 5.239 2.814 0.393 1.00 0.00 C ATOM 256 SG CYS A 18 6.982 2.754 -0.134 1.00 0.00 S ATOM 0 H CYS A 18 4.737 5.467 1.144 1.00 0.00 H new ATOM 0 HA CYS A 18 4.533 3.885 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.202 2.938 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.768 1.857 0.165 1.00 0.00 H new ATOM 261 N CYS A 19 2.171 3.350 -0.930 1.00 0.00 N ATOM 262 CA CYS A 19 0.736 3.108 -0.744 1.00 0.00 C ATOM 263 C CYS A 19 0.438 1.628 -0.905 1.00 0.00 C ATOM 264 O CYS A 19 1.152 0.926 -1.619 1.00 0.00 O ATOM 265 CB CYS A 19 -0.093 3.882 -1.769 1.00 0.00 C ATOM 266 SG CYS A 19 -1.886 3.849 -1.449 1.00 0.00 S ATOM 0 H CYS A 19 2.507 3.182 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 19 0.470 3.445 0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.244 4.919 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.096 3.470 -2.760 1.00 0.00 H new ATOM 271 N PHE A 20 -0.615 1.144 -0.260 1.00 0.00 N ATOM 272 CA PHE A 20 -0.955 -0.273 -0.399 1.00 0.00 C ATOM 273 C PHE A 20 -2.430 -0.559 -0.156 1.00 0.00 C ATOM 274 O PHE A 20 -3.015 -0.120 0.833 1.00 0.00 O ATOM 275 CB PHE A 20 -0.117 -1.152 0.535 1.00 0.00 C ATOM 276 CG PHE A 20 1.173 -0.531 1.014 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.182 0.588 1.835 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.385 -1.095 0.655 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.377 1.121 2.280 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.579 -0.560 1.095 1.00 0.00 C ATOM 281 CZ PHE A 20 3.574 0.548 1.909 1.00 0.00 C ATOM 0 H PHE A 20 -1.232 1.686 0.345 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.727 -0.521 -1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.722 -1.411 1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.116 -2.084 0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.249 1.045 2.128 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.397 -1.968 0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.373 1.990 2.921 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.515 -1.011 0.800 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.506 0.968 2.257 1.00 0.00 H new ATOM 291 N ILE A 21 -2.997 -1.350 -1.061 1.00 0.00 N ATOM 292 CA ILE A 21 -4.393 -1.779 -0.968 1.00 0.00 C ATOM 293 C ILE A 21 -4.428 -3.203 -0.435 1.00 0.00 C ATOM 294 O ILE A 21 -4.130 -4.146 -1.168 1.00 0.00 O ATOM 295 CB ILE A 21 -5.092 -1.736 -2.340 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.808 -0.406 -3.041 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.590 -1.947 -2.179 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.596 -0.446 -3.945 1.00 0.00 C ATOM 0 H ILE A 21 -2.506 -1.712 -1.878 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.921 -1.098 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.696 -2.542 -2.958 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.680 -0.121 -3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.664 0.369 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.069 -1.914 -3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.773 -2.917 -1.718 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.002 -1.161 -1.546 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.455 0.531 -4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.713 -0.700 -3.359 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.745 -1.197 -4.720 1.00 0.00 H new ATOM 310 N CYS A 22 -4.744 -3.368 0.851 1.00 0.00 N ATOM 311 CA CYS A 22 -4.746 -4.703 1.431 1.00 0.00 C ATOM 312 C CYS A 22 -6.108 -5.395 1.313 1.00 0.00 C ATOM 313 O CYS A 22 -7.013 -4.891 0.646 1.00 0.00 O ATOM 314 CB CYS A 22 -4.253 -4.670 2.874 1.00 0.00 C ATOM 315 SG CYS A 22 -2.575 -3.973 2.984 1.00 0.00 S ATOM 0 H CYS A 22 -4.994 -2.615 1.491 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.048 -5.305 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.936 -4.076 3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.257 -5.679 3.285 1.00 0.00 H new ATOM 320 N ARG A 23 -6.240 -6.558 1.956 1.00 0.00 N ATOM 321 CA ARG A 23 -7.466 -7.339 1.920 1.00 0.00 C ATOM 322 C ARG A 23 -7.519 -8.205 3.183 1.00 0.00 C ATOM 323 O ARG A 23 -7.505 -9.440 3.091 1.00 0.00 O ATOM 324 CB ARG A 23 -7.480 -8.237 0.677 1.00 0.00 C ATOM 325 CG ARG A 23 -8.868 -8.444 0.092 1.00 0.00 C ATOM 326 CD ARG A 23 -9.732 -9.310 0.994 1.00 0.00 C ATOM 327 NE ARG A 23 -9.608 -10.730 0.669 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.395 -11.691 1.568 1.00 0.00 C ATOM 329 NH1 ARG A 23 -9.275 -11.397 2.858 1.00 0.00 N ATOM 330 NH2 ARG A 23 -9.301 -12.953 1.174 1.00 0.00 N ATOM 0 H ARG A 23 -5.497 -6.979 2.514 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.330 -6.676 1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.835 -7.799 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.055 -9.207 0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.349 -7.477 -0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.784 -8.911 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.446 -9.149 2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.774 -9.006 0.899 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.690 -11.003 -0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.346 -10.428 3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.112 -12.140 3.537 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.392 -13.187 0.185 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.138 -13.690 1.860 1.00 0.00 H new ATOM 344 N GLY A 24 -7.518 -7.565 4.368 1.00 0.00 N ATOM 345 CA GLY A 24 -7.530 -8.309 5.603 1.00 0.00 C ATOM 346 C GLY A 24 -6.229 -8.173 6.364 1.00 0.00 C ATOM 347 O GLY A 24 -5.950 -8.971 7.259 1.00 0.00 O ATOM 0 H GLY A 24 -7.509 -6.551 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.353 -7.960 6.227 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.716 -9.362 5.389 1.00 0.00 H new ATOM 351 N ALA A 25 -5.413 -7.172 6.013 1.00 0.00 N ATOM 352 CA ALA A 25 -4.136 -6.994 6.701 1.00 0.00 C ATOM 353 C ALA A 25 -3.527 -5.612 6.434 1.00 0.00 C ATOM 354 O ALA A 25 -4.226 -4.690 6.016 1.00 0.00 O ATOM 355 CB ALA A 25 -3.181 -8.094 6.266 1.00 0.00 C ATOM 0 H ALA A 25 -5.608 -6.492 5.278 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.311 -7.058 7.775 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.225 -7.968 6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.604 -9.065 6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.028 -8.038 5.188 1.00 0.00 H new ATOM 361 N ALA A 26 -2.216 -5.477 6.677 1.00 0.00 N ATOM 362 CA ALA A 26 -1.518 -4.210 6.461 1.00 0.00 C ATOM 363 C ALA A 26 -0.016 -4.449 6.329 1.00 0.00 C ATOM 364 O ALA A 26 0.517 -5.408 6.886 1.00 0.00 O ATOM 365 CB ALA A 26 -1.802 -3.250 7.607 1.00 0.00 C ATOM 0 H ALA A 26 -1.622 -6.230 7.023 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.882 -3.764 5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.276 -2.311 7.434 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.874 -3.061 7.666 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.459 -3.690 8.544 1.00 0.00 H new ATOM 371 N PRO A 27 0.691 -3.581 5.588 1.00 0.00 N ATOM 372 CA PRO A 27 2.136 -3.711 5.390 1.00 0.00 C ATOM 373 C PRO A 27 2.927 -3.280 6.618 1.00 0.00 C ATOM 374 O PRO A 27 2.669 -2.223 7.192 1.00 0.00 O ATOM 375 CB PRO A 27 2.412 -2.768 4.220 1.00 0.00 C ATOM 376 CG PRO A 27 1.361 -1.719 4.333 1.00 0.00 C ATOM 377 CD PRO A 27 0.140 -2.406 4.885 1.00 0.00 C ATOM 0 HA PRO A 27 2.435 -4.743 5.207 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.411 -2.338 4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.351 -3.291 3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.685 -0.913 4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.151 -1.272 3.361 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.413 -1.756 5.563 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.548 -2.699 4.092 1.00 0.00 H new ATOM 385 N LEU A 28 3.893 -4.102 7.017 1.00 0.00 N ATOM 386 CA LEU A 28 4.721 -3.790 8.187 1.00 0.00 C ATOM 387 C LEU A 28 5.725 -2.680 7.865 1.00 0.00 C ATOM 388 O LEU A 28 6.650 -2.882 7.079 1.00 0.00 O ATOM 389 CB LEU A 28 5.465 -5.042 8.656 1.00 0.00 C ATOM 390 CG LEU A 28 6.035 -4.964 10.074 1.00 0.00 C ATOM 391 CD1 LEU A 28 4.954 -4.559 11.063 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.653 -6.296 10.471 1.00 0.00 C ATOM 0 H LEU A 28 4.124 -4.982 6.556 1.00 0.00 H new ATOM 0 HA LEU A 28 4.064 -3.442 8.984 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.785 -5.892 8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.282 -5.241 7.963 1.00 0.00 H new ATOM 0 HG LEU A 28 6.815 -4.203 10.091 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.378 -4.509 12.066 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.557 -3.582 10.788 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.151 -5.295 11.046 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.054 -6.224 11.482 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.891 -7.075 10.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.457 -6.545 9.779 1.00 0.00 H new ATOM 404 N PRO A 29 5.557 -1.487 8.472 1.00 0.00 N ATOM 405 CA PRO A 29 6.453 -0.351 8.243 1.00 0.00 C ATOM 406 C PRO A 29 7.718 -0.432 9.092 1.00 0.00 C ATOM 407 O PRO A 29 7.949 -1.425 9.782 1.00 0.00 O ATOM 408 CB PRO A 29 5.600 0.839 8.668 1.00 0.00 C ATOM 409 CG PRO A 29 4.731 0.304 9.755 1.00 0.00 C ATOM 410 CD PRO A 29 4.482 -1.148 9.427 1.00 0.00 C ATOM 0 HA PRO A 29 6.808 -0.301 7.214 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.218 1.664 9.023 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.007 1.220 7.836 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.217 0.405 10.726 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.793 0.856 9.809 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.529 -1.773 10.319 1.00 0.00 H new ATOM 0 HD3 PRO A 29 3.496 -1.294 8.987 1.00 0.00 H new ATOM 418 N SER A 30 8.538 0.615 9.035 1.00 0.00 N ATOM 419 CA SER A 30 9.784 0.643 9.805 1.00 0.00 C ATOM 420 C SER A 30 10.361 2.068 9.895 1.00 0.00 C ATOM 421 O SER A 30 10.606 2.561 10.996 1.00 0.00 O ATOM 422 CB SER A 30 10.815 -0.285 9.159 1.00 0.00 C ATOM 423 OG SER A 30 11.362 0.297 7.988 1.00 0.00 O ATOM 0 H SER A 30 8.367 1.448 8.471 1.00 0.00 H new ATOM 0 HA SER A 30 9.559 0.302 10.816 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.613 -0.498 9.870 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.347 -1.237 8.911 1.00 0.00 H new ATOM 0 HG SER A 30 12.019 -0.315 7.595 1.00 0.00 H new ATOM 429 N GLU A 31 10.601 2.734 8.742 1.00 0.00 N ATOM 430 CA GLU A 31 11.169 4.083 8.760 1.00 0.00 C ATOM 431 C GLU A 31 10.104 5.155 8.514 1.00 0.00 C ATOM 432 O GLU A 31 10.394 6.191 7.917 1.00 0.00 O ATOM 433 CB GLU A 31 12.266 4.201 7.701 1.00 0.00 C ATOM 434 CG GLU A 31 11.765 4.001 6.280 1.00 0.00 C ATOM 435 CD GLU A 31 12.708 3.159 5.442 1.00 0.00 C ATOM 436 OE1 GLU A 31 13.180 2.118 5.945 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.974 3.541 4.283 1.00 0.00 O ATOM 0 H GLU A 31 10.412 2.361 7.811 1.00 0.00 H new ATOM 0 HA GLU A 31 11.589 4.248 9.752 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.730 5.184 7.779 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.042 3.465 7.911 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.785 3.524 6.308 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.633 4.973 5.805 1.00 0.00 H new ATOM 444 N GLY A 32 8.878 4.916 8.981 1.00 0.00 N ATOM 445 CA GLY A 32 7.817 5.903 8.789 1.00 0.00 C ATOM 446 C GLY A 32 6.488 5.451 9.361 1.00 0.00 C ATOM 447 O GLY A 32 6.401 4.390 9.978 1.00 0.00 O ATOM 0 H GLY A 32 8.600 4.072 9.481 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.110 6.842 9.259 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.700 6.103 7.724 1.00 0.00 H new ATOM 451 N GLU A 33 5.449 6.258 9.156 1.00 0.00 N ATOM 452 CA GLU A 33 4.118 5.924 9.662 1.00 0.00 C ATOM 453 C GLU A 33 3.116 5.817 8.506 1.00 0.00 C ATOM 454 O GLU A 33 3.521 5.723 7.348 1.00 0.00 O ATOM 455 CB GLU A 33 3.654 6.976 10.674 1.00 0.00 C ATOM 456 CG GLU A 33 3.392 8.343 10.059 1.00 0.00 C ATOM 457 CD GLU A 33 4.436 9.370 10.452 1.00 0.00 C ATOM 458 OE1 GLU A 33 5.641 9.079 10.300 1.00 0.00 O ATOM 459 OE2 GLU A 33 4.048 10.465 10.911 1.00 0.00 O ATOM 0 H GLU A 33 5.501 7.141 8.648 1.00 0.00 H new ATOM 0 HA GLU A 33 4.171 4.958 10.164 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.743 6.625 11.158 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.410 7.077 11.453 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.370 8.250 8.973 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.408 8.694 10.369 1.00 0.00 H new ATOM 466 N CYS A 34 1.809 5.826 8.809 1.00 0.00 N ATOM 467 CA CYS A 34 0.791 5.721 7.758 1.00 0.00 C ATOM 468 C CYS A 34 -0.523 6.362 8.189 1.00 0.00 C ATOM 469 O CYS A 34 -0.647 6.864 9.306 1.00 0.00 O ATOM 470 CB CYS A 34 0.553 4.253 7.379 1.00 0.00 C ATOM 471 SG CYS A 34 2.058 3.221 7.327 1.00 0.00 S ATOM 0 H CYS A 34 1.439 5.904 9.756 1.00 0.00 H new ATOM 0 HA CYS A 34 1.165 6.259 6.887 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.145 3.817 8.093 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.072 4.218 6.402 1.00 0.00 H new ATOM 476 N ASN A 35 -1.503 6.346 7.286 1.00 0.00 N ATOM 477 CA ASN A 35 -2.814 6.933 7.565 1.00 0.00 C ATOM 478 C ASN A 35 -3.890 6.316 6.673 1.00 0.00 C ATOM 479 O ASN A 35 -3.582 5.646 5.687 1.00 0.00 O ATOM 480 CB ASN A 35 -2.769 8.448 7.350 1.00 0.00 C ATOM 481 CG ASN A 35 -2.436 9.203 8.622 1.00 0.00 C ATOM 482 OD1 ASN A 35 -1.280 9.255 9.042 1.00 0.00 O ATOM 483 ND2 ASN A 35 -3.451 9.794 9.242 1.00 0.00 N ATOM 0 H ASN A 35 -1.415 5.934 6.357 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.065 6.723 8.605 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.027 8.682 6.587 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.733 8.787 6.971 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.288 10.317 10.102 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.393 9.725 8.858 1.00 0.00 H new ATOM 490 N PRO A 36 -5.172 6.535 7.015 1.00 0.00 N ATOM 491 CA PRO A 36 -6.303 5.997 6.250 1.00 0.00 C ATOM 492 C PRO A 36 -6.435 6.631 4.868 1.00 0.00 C ATOM 493 O PRO A 36 -6.294 7.844 4.711 1.00 0.00 O ATOM 494 CB PRO A 36 -7.529 6.341 7.111 1.00 0.00 C ATOM 495 CG PRO A 36 -6.985 6.745 8.441 1.00 0.00 C ATOM 496 CD PRO A 36 -5.624 7.314 8.175 1.00 0.00 C ATOM 0 HA PRO A 36 -6.183 4.930 6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.109 7.148 6.663 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.196 5.484 7.204 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.630 7.483 8.919 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -6.926 5.890 9.114 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.667 8.381 7.955 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -4.959 7.191 9.030 1.00 0.00 H new ATOM 504 N HIS A 37 -6.715 5.797 3.871 1.00 0.00 N ATOM 505 CA HIS A 37 -6.879 6.261 2.492 1.00 0.00 C ATOM 506 C HIS A 37 -7.592 5.182 1.678 1.00 0.00 C ATOM 507 O HIS A 37 -6.950 4.282 1.143 1.00 0.00 O ATOM 508 CB HIS A 37 -5.513 6.589 1.872 1.00 0.00 C ATOM 509 CG HIS A 37 -5.586 6.988 0.430 1.00 0.00 C ATOM 510 ND1 HIS A 37 -6.483 7.755 -0.233 1.00 0.00 N flip ATOM 511 CD2 HIS A 37 -4.653 6.596 -0.507 1.00 0.00 C flip ATOM 512 CE1 HIS A 37 -6.079 7.813 -1.544 1.00 0.00 C flip ATOM 513 NE2 HIS A 37 -4.972 7.106 -1.683 1.00 0.00 N flip ATOM 0 H HIS A 37 -6.834 4.791 3.991 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.480 7.170 2.486 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.051 7.396 2.440 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.863 5.719 1.967 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -7.306 8.206 0.167 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.795 5.970 -0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.584 8.350 -2.333 1.00 0.00 H new ATOM 522 N PRO A 38 -8.938 5.254 1.587 1.00 0.00 N ATOM 523 CA PRO A 38 -9.758 4.286 0.862 1.00 0.00 C ATOM 524 C PRO A 38 -9.014 3.566 -0.262 1.00 0.00 C ATOM 525 O PRO A 38 -8.710 2.377 -0.144 1.00 0.00 O ATOM 526 CB PRO A 38 -10.877 5.173 0.328 1.00 0.00 C ATOM 527 CG PRO A 38 -11.080 6.205 1.397 1.00 0.00 C ATOM 528 CD PRO A 38 -9.790 6.291 2.193 1.00 0.00 C ATOM 0 HA PRO A 38 -10.093 3.461 1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.600 5.633 -0.621 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.787 4.600 0.151 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.325 7.171 0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.913 5.929 2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.336 7.279 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.960 6.101 3.253 1.00 0.00 H new ATOM 536 N THR A 39 -8.715 4.282 -1.341 1.00 0.00 N ATOM 537 CA THR A 39 -7.997 3.688 -2.470 1.00 0.00 C ATOM 538 C THR A 39 -7.361 4.780 -3.334 1.00 0.00 C ATOM 539 O THR A 39 -7.184 5.909 -2.877 1.00 0.00 O ATOM 540 CB THR A 39 -8.948 2.836 -3.314 1.00 0.00 C ATOM 541 OG1 THR A 39 -10.085 2.457 -2.559 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.307 1.573 -3.845 1.00 0.00 C ATOM 0 H THR A 39 -8.955 5.266 -1.460 1.00 0.00 H new ATOM 0 HA THR A 39 -7.206 3.049 -2.078 1.00 0.00 H new ATOM 0 HB THR A 39 -9.227 3.465 -4.159 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.682 1.914 -3.116 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.035 1.016 -4.434 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.455 1.834 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.968 0.958 -3.011 1.00 0.00 H new ATOM 550 N ALA A 40 -7.012 4.450 -4.583 1.00 0.00 N ATOM 551 CA ALA A 40 -6.391 5.434 -5.483 1.00 0.00 C ATOM 552 C ALA A 40 -5.945 4.778 -6.788 1.00 0.00 C ATOM 553 O ALA A 40 -5.457 3.648 -6.785 1.00 0.00 O ATOM 554 CB ALA A 40 -5.196 6.086 -4.797 1.00 0.00 C ATOM 0 H ALA A 40 -7.145 3.525 -4.991 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.134 6.196 -5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.742 6.813 -5.470 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.528 6.590 -3.889 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.462 5.322 -4.540 1.00 0.00 H new ATOM 560 N PRO A 41 -6.094 5.480 -7.927 1.00 0.00 N ATOM 561 CA PRO A 41 -5.688 4.953 -9.234 1.00 0.00 C ATOM 562 C PRO A 41 -4.177 4.745 -9.326 1.00 0.00 C ATOM 563 O PRO A 41 -3.687 4.099 -10.251 1.00 0.00 O ATOM 564 CB PRO A 41 -6.137 6.034 -10.228 1.00 0.00 C ATOM 565 CG PRO A 41 -7.086 6.901 -9.472 1.00 0.00 C ATOM 566 CD PRO A 41 -6.654 6.835 -8.036 1.00 0.00 C ATOM 0 HA PRO A 41 -6.130 3.976 -9.428 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.286 6.609 -10.593 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.619 5.590 -11.099 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -7.057 7.926 -9.841 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.111 6.550 -9.587 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.913 7.599 -7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.492 6.983 -7.354 1.00 0.00 H new ATOM 574 N TRP A 42 -3.446 5.293 -8.356 1.00 0.00 N ATOM 575 CA TRP A 42 -1.991 5.169 -8.316 1.00 0.00 C ATOM 576 C TRP A 42 -1.583 3.938 -7.493 1.00 0.00 C ATOM 577 O TRP A 42 -0.826 3.095 -7.982 1.00 0.00 O ATOM 578 CB TRP A 42 -1.361 6.424 -7.706 1.00 0.00 C ATOM 579 CG TRP A 42 0.122 6.301 -7.531 1.00 0.00 C ATOM 580 CD1 TRP A 42 1.070 6.368 -8.510 1.00 0.00 C ATOM 581 CD2 TRP A 42 0.824 6.074 -6.304 1.00 0.00 C ATOM 582 NE1 TRP A 42 2.320 6.195 -7.967 1.00 0.00 N ATOM 583 CE2 TRP A 42 2.195 6.015 -6.615 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.429 5.917 -4.973 1.00 0.00 C ATOM 585 CZ2 TRP A 42 3.168 5.803 -5.644 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.401 5.709 -4.013 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.754 5.653 -4.353 1.00 0.00 C ATOM 0 H TRP A 42 -3.841 5.830 -7.584 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.631 5.053 -9.338 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.577 7.281 -8.344 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.822 6.623 -6.738 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.867 6.533 -9.558 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.198 6.200 -8.486 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.615 5.957 -4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.215 5.759 -5.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.109 5.587 -2.980 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.488 5.488 -3.578 1.00 0.00 H new ATOM 598 N CYS A 43 -2.089 3.812 -6.239 1.00 0.00 N ATOM 599 CA CYS A 43 -1.741 2.644 -5.416 1.00 0.00 C ATOM 600 C CYS A 43 -1.957 1.356 -6.241 1.00 0.00 C ATOM 601 O CYS A 43 -1.172 0.413 -6.134 1.00 0.00 O ATOM 602 CB CYS A 43 -2.580 2.608 -4.126 1.00 0.00 C ATOM 603 SG CYS A 43 -2.704 4.212 -3.270 1.00 0.00 S ATOM 0 H CYS A 43 -2.716 4.483 -5.795 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.693 2.716 -5.125 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.584 2.260 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.145 1.877 -3.444 1.00 0.00 H new ATOM 608 N ARG A 44 -3.005 1.319 -7.105 1.00 0.00 N ATOM 609 CA ARG A 44 -3.244 0.144 -7.934 1.00 0.00 C ATOM 610 C ARG A 44 -2.402 0.233 -9.216 1.00 0.00 C ATOM 611 O ARG A 44 -1.890 -0.783 -9.686 1.00 0.00 O ATOM 612 CB ARG A 44 -4.730 0.040 -8.293 1.00 0.00 C ATOM 613 CG ARG A 44 -5.325 1.334 -8.828 1.00 0.00 C ATOM 614 CD ARG A 44 -6.034 1.116 -10.155 1.00 0.00 C ATOM 615 NE ARG A 44 -7.002 0.025 -10.085 1.00 0.00 N ATOM 616 CZ ARG A 44 -7.596 -0.509 -11.150 1.00 0.00 C ATOM 617 NH1 ARG A 44 -7.323 -0.056 -12.367 1.00 0.00 N ATOM 618 NH2 ARG A 44 -8.465 -1.499 -10.998 1.00 0.00 N ATOM 0 H ARG A 44 -3.674 2.078 -7.233 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.956 -0.746 -7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.860 -0.744 -9.039 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.287 -0.266 -7.408 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.029 1.740 -8.101 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.535 2.074 -8.954 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.543 2.034 -10.449 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.297 0.898 -10.928 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.237 -0.350 -9.166 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.655 0.705 -12.490 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.781 -0.469 -13.179 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.678 -1.851 -10.065 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.920 -1.908 -11.814 1.00 0.00 H new ATOM 632 N GLU A 45 -2.244 1.452 -9.789 1.00 0.00 N ATOM 633 CA GLU A 45 -1.441 1.603 -11.012 1.00 0.00 C ATOM 634 C GLU A 45 -0.049 0.949 -10.863 1.00 0.00 C ATOM 635 O GLU A 45 0.546 0.572 -11.873 1.00 0.00 O ATOM 636 CB GLU A 45 -1.261 3.087 -11.341 1.00 0.00 C ATOM 637 CG GLU A 45 -1.986 3.522 -12.604 1.00 0.00 C ATOM 638 CD GLU A 45 -1.257 4.629 -13.341 1.00 0.00 C ATOM 639 OE1 GLU A 45 -0.936 5.655 -12.704 1.00 0.00 O ATOM 640 OE2 GLU A 45 -1.007 4.470 -14.554 1.00 0.00 O ATOM 0 H GLU A 45 -2.651 2.316 -9.432 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.976 1.101 -11.819 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.621 3.683 -10.502 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.198 3.300 -11.451 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.102 2.664 -13.266 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.989 3.862 -12.345 1.00 0.00 H new ATOM 647 N GLY A 46 0.496 0.809 -9.623 1.00 0.00 N ATOM 648 CA GLY A 46 1.833 0.187 -9.513 1.00 0.00 C ATOM 649 C GLY A 46 1.907 -0.958 -8.517 1.00 0.00 C ATOM 650 O GLY A 46 2.931 -1.637 -8.441 1.00 0.00 O ATOM 0 H GLY A 46 0.063 1.097 -8.746 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.132 -0.180 -10.495 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.555 0.952 -9.225 1.00 0.00 H new ATOM 654 N ALA A 47 0.841 -1.195 -7.755 1.00 0.00 N ATOM 655 CA ALA A 47 0.853 -2.291 -6.785 1.00 0.00 C ATOM 656 C ALA A 47 0.300 -3.574 -7.394 1.00 0.00 C ATOM 657 O ALA A 47 -0.702 -4.117 -6.933 1.00 0.00 O ATOM 658 CB ALA A 47 0.085 -1.906 -5.531 1.00 0.00 C ATOM 0 H ALA A 47 -0.025 -0.657 -7.787 1.00 0.00 H new ATOM 0 HA ALA A 47 1.889 -2.480 -6.504 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.106 -2.734 -4.823 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.546 -1.029 -5.077 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -0.948 -1.678 -5.793 1.00 0.00 H new ATOM 664 N VAL A 48 0.970 -4.053 -8.435 1.00 0.00 N ATOM 665 CA VAL A 48 0.559 -5.280 -9.112 1.00 0.00 C ATOM 666 C VAL A 48 1.580 -6.407 -8.891 1.00 0.00 C ATOM 667 O VAL A 48 1.860 -7.178 -9.809 1.00 0.00 O ATOM 668 CB VAL A 48 0.398 -5.045 -10.628 1.00 0.00 C ATOM 669 CG1 VAL A 48 -0.244 -6.255 -11.293 1.00 0.00 C ATOM 670 CG2 VAL A 48 -0.416 -3.785 -10.894 1.00 0.00 C ATOM 0 H VAL A 48 1.800 -3.612 -8.830 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.399 -5.575 -8.684 1.00 0.00 H new ATOM 0 HB VAL A 48 1.389 -4.905 -11.060 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.349 -6.070 -12.362 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.384 -7.132 -11.137 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.227 -6.431 -10.857 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.518 -3.638 -11.969 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.405 -3.889 -10.447 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.091 -2.925 -10.456 1.00 0.00 H new ATOM 680 N GLU A 49 2.145 -6.504 -7.678 1.00 0.00 N ATOM 681 CA GLU A 49 3.135 -7.546 -7.387 1.00 0.00 C ATOM 682 C GLU A 49 2.982 -8.095 -5.972 1.00 0.00 C ATOM 683 O GLU A 49 3.861 -8.792 -5.466 1.00 0.00 O ATOM 684 CB GLU A 49 4.552 -7.002 -7.563 1.00 0.00 C ATOM 685 CG GLU A 49 4.653 -5.488 -7.447 1.00 0.00 C ATOM 686 CD GLU A 49 4.474 -4.789 -8.780 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.294 -5.029 -9.692 1.00 0.00 O ATOM 688 OE2 GLU A 49 3.514 -4.002 -8.914 1.00 0.00 O ATOM 0 H GLU A 49 1.936 -5.883 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 49 2.960 -8.358 -8.093 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.200 -7.457 -6.815 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.929 -7.307 -8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.897 -5.129 -6.748 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.624 -5.223 -7.029 1.00 0.00 H new ATOM 695 N TRP A 50 1.867 -7.779 -5.347 1.00 0.00 N ATOM 696 CA TRP A 50 1.589 -8.240 -3.989 1.00 0.00 C ATOM 697 C TRP A 50 0.212 -8.901 -3.923 1.00 0.00 C ATOM 698 O TRP A 50 -0.564 -8.821 -4.872 1.00 0.00 O ATOM 699 CB TRP A 50 1.679 -7.072 -3.006 1.00 0.00 C ATOM 700 CG TRP A 50 2.426 -7.390 -1.746 1.00 0.00 C ATOM 701 CD1 TRP A 50 3.570 -8.125 -1.624 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.073 -6.975 -0.424 1.00 0.00 C ATOM 703 NE1 TRP A 50 3.948 -8.192 -0.303 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.041 -7.493 0.454 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.029 -6.213 0.100 1.00 0.00 C ATOM 706 CZ2 TRP A 50 2.991 -7.273 1.830 1.00 0.00 C ATOM 707 CZ3 TRP A 50 0.974 -5.995 1.462 1.00 0.00 C ATOM 708 CH2 TRP A 50 1.951 -6.525 2.316 1.00 0.00 C ATOM 0 H TRP A 50 1.131 -7.202 -5.754 1.00 0.00 H new ATOM 0 HA TRP A 50 2.337 -8.982 -3.709 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.164 -6.231 -3.501 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.670 -6.751 -2.747 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.100 -8.586 -2.444 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.768 -8.681 0.055 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.273 -5.799 -0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 3.745 -7.678 2.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.167 -5.408 1.875 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.883 -6.340 3.378 1.00 0.00 H new ATOM 719 N VAL A 51 -0.067 -9.563 -2.799 1.00 0.00 N ATOM 720 CA VAL A 51 -1.335 -10.277 -2.570 1.00 0.00 C ATOM 721 C VAL A 51 -1.168 -11.351 -1.484 1.00 0.00 C ATOM 722 O VAL A 51 -2.099 -11.612 -0.731 1.00 0.00 O ATOM 723 CB VAL A 51 -1.914 -10.967 -3.837 1.00 0.00 C ATOM 724 CG1 VAL A 51 -2.821 -10.012 -4.599 1.00 0.00 C ATOM 725 CG2 VAL A 51 -0.826 -11.534 -4.745 1.00 0.00 C ATOM 0 H VAL A 51 0.581 -9.622 -2.014 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.037 -9.503 -2.260 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.507 -11.816 -3.497 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.217 -10.513 -5.483 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.646 -9.703 -3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.251 -9.134 -4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.286 -12.004 -5.614 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.170 -10.728 -5.073 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.244 -12.275 -4.197 1.00 0.00 H new ATOM 735 N PRO A 52 0.006 -12.018 -1.387 1.00 0.00 N ATOM 736 CA PRO A 52 0.222 -13.063 -0.397 1.00 0.00 C ATOM 737 C PRO A 52 0.856 -12.560 0.900 1.00 0.00 C ATOM 738 O PRO A 52 1.994 -12.908 1.217 1.00 0.00 O ATOM 739 CB PRO A 52 1.176 -14.000 -1.128 1.00 0.00 C ATOM 740 CG PRO A 52 2.012 -13.101 -1.982 1.00 0.00 C ATOM 741 CD PRO A 52 1.204 -11.845 -2.232 1.00 0.00 C ATOM 0 HA PRO A 52 -0.714 -13.516 -0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.791 -14.565 -0.427 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.632 -14.726 -1.732 1.00 0.00 H new ATOM 0 HG2 PRO A 52 2.952 -12.862 -1.484 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.265 -13.590 -2.923 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.762 -10.950 -1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 52 0.939 -11.743 -3.284 1.00 0.00 H new ATOM 749 N TYR A 53 0.109 -11.768 1.666 1.00 0.00 N ATOM 750 CA TYR A 53 0.604 -11.262 2.944 1.00 0.00 C ATOM 751 C TYR A 53 0.072 -12.162 4.059 1.00 0.00 C ATOM 752 O TYR A 53 -1.129 -12.421 4.137 1.00 0.00 O ATOM 753 CB TYR A 53 0.178 -9.798 3.137 1.00 0.00 C ATOM 754 CG TYR A 53 0.731 -9.130 4.379 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.067 -8.752 4.464 1.00 0.00 C ATOM 756 CD2 TYR A 53 -0.095 -8.861 5.460 1.00 0.00 C ATOM 757 CE1 TYR A 53 2.561 -8.126 5.597 1.00 0.00 C ATOM 758 CE2 TYR A 53 0.389 -8.237 6.594 1.00 0.00 C ATOM 759 CZ TYR A 53 1.717 -7.871 6.657 1.00 0.00 C ATOM 760 OH TYR A 53 2.202 -7.249 7.784 1.00 0.00 O ATOM 0 H TYR A 53 -0.835 -11.464 1.426 1.00 0.00 H new ATOM 0 HA TYR A 53 1.694 -11.282 2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.492 -9.226 2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.911 -9.753 3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.729 -8.950 3.634 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.136 -9.145 5.415 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.601 -7.839 5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.269 -8.037 7.426 1.00 0.00 H new ATOM 0 HH TYR A 53 1.771 -6.375 7.886 1.00 0.00 H new ATOM 770 N SER A 54 0.978 -12.664 4.897 1.00 0.00 N ATOM 771 CA SER A 54 0.605 -13.581 6.002 1.00 0.00 C ATOM 772 C SER A 54 -0.741 -13.197 6.648 1.00 0.00 C ATOM 773 O SER A 54 -1.657 -14.018 6.690 1.00 0.00 O ATOM 774 CB SER A 54 1.701 -13.582 7.069 1.00 0.00 C ATOM 775 OG SER A 54 2.915 -14.100 6.552 1.00 0.00 O ATOM 0 H SER A 54 1.976 -12.459 4.842 1.00 0.00 H new ATOM 0 HA SER A 54 0.496 -14.578 5.574 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.860 -12.567 7.432 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.381 -14.179 7.923 1.00 0.00 H new ATOM 0 HG SER A 54 3.600 -14.089 7.253 1.00 0.00 H new ATOM 781 N THR A 55 -0.868 -11.960 7.163 1.00 0.00 N ATOM 782 CA THR A 55 -2.117 -11.537 7.803 1.00 0.00 C ATOM 783 C THR A 55 -3.272 -11.368 6.783 1.00 0.00 C ATOM 784 O THR A 55 -4.434 -11.508 7.163 1.00 0.00 O ATOM 785 CB THR A 55 -1.887 -10.219 8.546 1.00 0.00 C ATOM 786 OG1 THR A 55 -0.837 -10.353 9.487 1.00 0.00 O ATOM 787 CG2 THR A 55 -3.110 -9.729 9.292 1.00 0.00 C ATOM 0 H THR A 55 -0.134 -11.252 7.147 1.00 0.00 H new ATOM 0 HA THR A 55 -2.412 -12.319 8.502 1.00 0.00 H new ATOM 0 HB THR A 55 -1.638 -9.492 7.773 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.703 -9.500 9.951 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.877 -8.791 9.796 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.926 -9.570 8.587 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.408 -10.473 10.030 1.00 0.00 H new ATOM 795 N GLY A 56 -2.981 -11.056 5.491 1.00 0.00 N ATOM 796 CA GLY A 56 -4.080 -10.883 4.526 1.00 0.00 C ATOM 797 C GLY A 56 -3.570 -10.679 3.091 1.00 0.00 C ATOM 798 O GLY A 56 -2.361 -10.713 2.873 1.00 0.00 O ATOM 0 H GLY A 56 -2.042 -10.926 5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.729 -11.758 4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.686 -10.026 4.819 1.00 0.00 H new ATOM 802 N GLN A 57 -4.456 -10.470 2.091 1.00 0.00 N ATOM 803 CA GLN A 57 -3.969 -10.263 0.718 1.00 0.00 C ATOM 804 C GLN A 57 -3.868 -8.772 0.443 1.00 0.00 C ATOM 805 O GLN A 57 -4.824 -8.042 0.679 1.00 0.00 O ATOM 806 CB GLN A 57 -4.898 -10.936 -0.301 1.00 0.00 C ATOM 807 CG GLN A 57 -4.543 -10.648 -1.759 1.00 0.00 C ATOM 808 CD GLN A 57 -5.057 -9.302 -2.231 1.00 0.00 C ATOM 809 OE1 GLN A 57 -4.320 -8.316 -2.254 1.00 0.00 O ATOM 810 NE2 GLN A 57 -6.329 -9.254 -2.610 1.00 0.00 N ATOM 0 H GLN A 57 -5.469 -10.441 2.204 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.984 -10.718 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.876 -12.014 -0.140 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.921 -10.607 -0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.460 -10.681 -1.878 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -4.958 -11.433 -2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.904 -10.096 -2.575 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.731 -8.375 -2.936 1.00 0.00 H new ATOM 819 N CYS A 58 -2.708 -8.290 -0.007 1.00 0.00 N ATOM 820 CA CYS A 58 -2.572 -6.851 -0.224 1.00 0.00 C ATOM 821 C CYS A 58 -1.727 -6.500 -1.475 1.00 0.00 C ATOM 822 O CYS A 58 -1.274 -7.404 -2.187 1.00 0.00 O ATOM 823 CB CYS A 58 -1.990 -6.257 1.075 1.00 0.00 C ATOM 824 SG CYS A 58 -1.781 -4.438 1.163 1.00 0.00 S ATOM 0 H CYS A 58 -1.881 -8.848 -0.220 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.546 -6.413 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.634 -6.561 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.016 -6.715 1.246 1.00 0.00 H new ATOM 829 N ARG A 59 -1.524 -5.180 -1.743 1.00 0.00 N ATOM 830 CA ARG A 59 -0.757 -4.719 -2.908 1.00 0.00 C ATOM 831 C ARG A 59 0.146 -3.557 -2.506 1.00 0.00 C ATOM 832 O ARG A 59 -0.298 -2.649 -1.802 1.00 0.00 O ATOM 833 CB ARG A 59 -1.708 -4.271 -4.019 1.00 0.00 C ATOM 834 CG ARG A 59 -2.934 -5.156 -4.170 1.00 0.00 C ATOM 835 CD ARG A 59 -2.582 -6.494 -4.798 1.00 0.00 C ATOM 836 NE ARG A 59 -2.478 -6.404 -6.253 1.00 0.00 N ATOM 837 CZ ARG A 59 -3.511 -6.167 -7.057 1.00 0.00 C ATOM 838 NH1 ARG A 59 -4.728 -5.998 -6.554 1.00 0.00 N ATOM 839 NH2 ARG A 59 -3.328 -6.099 -8.369 1.00 0.00 N ATOM 0 H ARG A 59 -1.886 -4.425 -1.160 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.144 -5.542 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.031 -3.250 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.165 -4.254 -4.964 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.388 -5.320 -3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.677 -4.648 -4.785 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.637 -6.850 -4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -3.341 -7.230 -4.533 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.559 -6.530 -6.677 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.875 -6.050 -5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -5.516 -5.817 -7.176 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.395 -6.228 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -4.120 -5.917 -8.986 1.00 0.00 H new ATOM 853 N THR A 60 1.413 -3.596 -2.931 1.00 0.00 N ATOM 854 CA THR A 60 2.374 -2.549 -2.565 1.00 0.00 C ATOM 855 C THR A 60 2.918 -1.756 -3.752 1.00 0.00 C ATOM 856 O THR A 60 3.207 -2.307 -4.813 1.00 0.00 O ATOM 857 CB THR A 60 3.546 -3.183 -1.816 1.00 0.00 C ATOM 858 OG1 THR A 60 3.086 -3.874 -0.673 1.00 0.00 O ATOM 859 CG2 THR A 60 4.587 -2.181 -1.363 1.00 0.00 C ATOM 0 H THR A 60 1.795 -4.333 -3.523 1.00 0.00 H new ATOM 0 HA THR A 60 1.830 -1.840 -1.941 1.00 0.00 H new ATOM 0 HB THR A 60 4.013 -3.861 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 60 2.762 -4.761 -0.935 1.00 0.00 H new ATOM 0 HG21 THR A 60 5.389 -2.701 -0.839 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.996 -1.664 -2.231 1.00 0.00 H new ATOM 0 HG23 THR A 60 4.126 -1.455 -0.693 1.00 0.00 H new ATOM 867 N THR A 61 3.107 -0.456 -3.520 1.00 0.00 N ATOM 868 CA THR A 61 3.682 0.450 -4.530 1.00 0.00 C ATOM 869 C THR A 61 4.511 1.562 -3.829 1.00 0.00 C ATOM 870 O THR A 61 4.290 1.812 -2.641 1.00 0.00 O ATOM 871 CB THR A 61 2.596 1.106 -5.387 1.00 0.00 C ATOM 872 OG1 THR A 61 3.136 2.183 -6.133 1.00 0.00 O ATOM 873 CG2 THR A 61 1.439 1.649 -4.582 1.00 0.00 C ATOM 0 H THR A 61 2.871 -0.000 -2.639 1.00 0.00 H new ATOM 0 HA THR A 61 4.321 -0.147 -5.181 1.00 0.00 H new ATOM 0 HB THR A 61 2.224 0.314 -6.036 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.430 2.591 -6.677 1.00 0.00 H new ATOM 0 HG21 THR A 61 0.708 2.099 -5.254 1.00 0.00 H new ATOM 0 HG22 THR A 61 0.970 0.837 -4.026 1.00 0.00 H new ATOM 0 HG23 THR A 61 1.803 2.403 -3.884 1.00 0.00 H new ATOM 881 N CYS A 62 5.442 2.255 -4.541 1.00 0.00 N ATOM 882 CA CYS A 62 6.240 3.319 -3.915 1.00 0.00 C ATOM 883 C CYS A 62 6.788 4.282 -4.970 1.00 0.00 C ATOM 884 O CYS A 62 6.870 3.940 -6.150 1.00 0.00 O ATOM 885 CB CYS A 62 7.417 2.716 -3.137 1.00 0.00 C ATOM 886 SG CYS A 62 6.945 1.582 -1.791 1.00 0.00 S ATOM 0 H CYS A 62 5.648 2.093 -5.527 1.00 0.00 H new ATOM 0 HA CYS A 62 5.588 3.865 -3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.059 2.180 -3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.011 3.528 -2.717 1.00 0.00 H new ATOM 891 N ILE A 63 7.177 5.479 -4.532 1.00 0.00 N ATOM 892 CA ILE A 63 7.735 6.490 -5.432 1.00 0.00 C ATOM 893 C ILE A 63 8.700 7.418 -4.699 1.00 0.00 C ATOM 894 O ILE A 63 8.594 7.608 -3.487 1.00 0.00 O ATOM 895 CB ILE A 63 6.638 7.358 -6.075 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.617 7.784 -5.013 1.00 0.00 C ATOM 897 CG2 ILE A 63 5.975 6.617 -7.229 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.405 8.498 -5.576 1.00 0.00 C ATOM 0 H ILE A 63 7.116 5.774 -3.557 1.00 0.00 H new ATOM 0 HA ILE A 63 8.264 5.938 -6.209 1.00 0.00 H new ATOM 0 HB ILE A 63 7.091 8.260 -6.487 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.285 6.901 -4.468 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.109 8.437 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.203 7.247 -7.670 1.00 0.00 H new ATOM 0 HG22 ILE A 63 6.723 6.377 -7.985 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.524 5.696 -6.859 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.731 8.767 -4.763 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.724 9.401 -6.096 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.887 7.841 -6.274 1.00 0.00 H new ATOM 910 N PRO A 64 9.653 8.017 -5.435 1.00 0.00 N ATOM 911 CA PRO A 64 10.635 8.935 -4.872 1.00 0.00 C ATOM 912 C PRO A 64 10.149 10.381 -4.891 1.00 0.00 C ATOM 913 O PRO A 64 9.757 10.897 -5.937 1.00 0.00 O ATOM 914 CB PRO A 64 11.817 8.757 -5.818 1.00 0.00 C ATOM 915 CG PRO A 64 11.193 8.494 -7.150 1.00 0.00 C ATOM 916 CD PRO A 64 9.849 7.849 -6.888 1.00 0.00 C ATOM 0 HA PRO A 64 10.858 8.728 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 64 12.444 9.648 -5.842 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.453 7.928 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.073 9.422 -7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.825 7.839 -7.750 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.055 8.333 -7.457 1.00 0.00 H new ATOM 0 HD3 PRO A 64 9.848 6.797 -7.172 1.00 0.00 H new ATOM 924 N TYR A 65 10.178 11.033 -3.733 1.00 0.00 N ATOM 925 CA TYR A 65 9.741 12.417 -3.630 1.00 0.00 C ATOM 926 C TYR A 65 10.754 13.234 -2.824 1.00 0.00 C ATOM 927 O TYR A 65 11.952 12.956 -2.857 1.00 0.00 O ATOM 928 CB TYR A 65 8.338 12.483 -3.002 1.00 0.00 C ATOM 929 CG TYR A 65 8.311 12.301 -1.497 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.863 11.176 -0.901 1.00 0.00 C ATOM 931 CD2 TYR A 65 7.729 13.259 -0.674 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.837 11.009 0.471 1.00 0.00 C ATOM 933 CE2 TYR A 65 7.700 13.100 0.698 1.00 0.00 C ATOM 934 CZ TYR A 65 8.255 11.974 1.265 1.00 0.00 C ATOM 935 OH TYR A 65 8.228 11.811 2.632 1.00 0.00 O ATOM 0 H TYR A 65 10.499 10.624 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 65 9.683 12.850 -4.629 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.890 13.446 -3.246 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.713 11.716 -3.459 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.321 10.418 -1.519 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.292 14.143 -1.115 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.270 10.127 0.919 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.245 13.854 1.323 1.00 0.00 H new ATOM 0 HH TYR A 65 8.699 10.986 2.872 1.00 0.00 H new ATOM 945 N VAL A 66 10.270 14.238 -2.108 1.00 0.00 N ATOM 946 CA VAL A 66 11.136 15.093 -1.299 1.00 0.00 C ATOM 947 C VAL A 66 11.113 14.672 0.166 1.00 0.00 C ATOM 948 O VAL A 66 10.404 13.738 0.543 1.00 0.00 O ATOM 949 CB VAL A 66 10.716 16.570 -1.403 1.00 0.00 C ATOM 950 CG1 VAL A 66 10.923 17.087 -2.819 1.00 0.00 C ATOM 951 CG2 VAL A 66 9.267 16.744 -0.970 1.00 0.00 C ATOM 0 H VAL A 66 9.281 14.484 -2.069 1.00 0.00 H new ATOM 0 HA VAL A 66 12.147 14.980 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 66 11.345 17.156 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 66 10.620 18.133 -2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 66 11.976 17.000 -3.088 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.321 16.499 -3.512 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.987 17.794 -1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 66 8.621 16.146 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 66 9.154 16.416 0.063 1.00 0.00 H new ATOM 961 N GLU A 67 11.892 15.367 0.988 1.00 0.00 N ATOM 962 CA GLU A 67 11.963 15.066 2.414 1.00 0.00 C ATOM 963 C GLU A 67 11.014 15.961 3.206 1.00 0.00 C ATOM 964 O GLU A 67 10.885 17.150 2.847 1.00 0.00 O ATOM 965 CB GLU A 67 13.394 15.244 2.923 1.00 0.00 C ATOM 966 CG GLU A 67 13.677 14.501 4.218 1.00 0.00 C ATOM 967 CD GLU A 67 14.997 14.906 4.845 1.00 0.00 C ATOM 968 OE1 GLU A 67 15.129 16.083 5.241 1.00 0.00 O ATOM 969 OE2 GLU A 67 15.897 14.046 4.941 1.00 0.00 O ATOM 970 OXT GLU A 67 10.408 15.464 4.179 1.00 0.00 O ATOM 0 H GLU A 67 12.484 16.143 0.691 1.00 0.00 H new ATOM 0 HA GLU A 67 11.660 14.029 2.557 1.00 0.00 H new ATOM 0 HB2 GLU A 67 14.089 14.899 2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 67 13.587 16.306 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 67 12.870 14.690 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 67 13.685 13.429 4.023 1.00 0.00 H new TER 977 GLU A 67