USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 454 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 Set 1.1: A 17 THR OG1 : rot 161:sc= 0.205 USER MOD Set 1.2: A 51 GLN : amide:sc= -0.526 K(o=-0.32,f=-2.8) USER MOD Single : A 5 SER OG : rot 180:sc= -0.478 USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= -0.55 (180deg=-0.898) USER MOD Single : A 11 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 12 THR OG1 : rot 163:sc= -11.8! USER MOD Single : A 14 ASN :FLIP amide:sc= 0.684 F(o=-0.051,f=0.68) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00409 USER MOD Single : A 18 ASN : amide:sc= -0.381 K(o=-0.38,f=-1.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 146:sc= -3.6! USER MOD Single : A 29 TYR OH : rot 50:sc= -2.92! USER MOD Single : A 31 ASN : amide:sc= -2.14! C(o=-2.1!,f=-1.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -8.26! C(o=-8.3!,f=-15!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 50 THR OG1 : rot 180:sc= -1.73! USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00302 USER MOD ----------------------------------------------------------------- ATOM 32 N VAL A 3 8.080 -10.099 0.452 1.00 0.00 N ATOM 33 CA VAL A 3 6.617 -9.854 0.553 1.00 0.00 C ATOM 34 C VAL A 3 6.180 -10.039 2.012 1.00 0.00 C ATOM 35 O VAL A 3 5.272 -9.390 2.488 1.00 0.00 O ATOM 36 CB VAL A 3 5.870 -10.830 -0.371 1.00 0.00 C ATOM 37 CG1 VAL A 3 5.584 -12.149 0.357 1.00 0.00 C ATOM 38 CG2 VAL A 3 4.550 -10.197 -0.819 1.00 0.00 C ATOM 0 HA VAL A 3 6.381 -8.837 0.241 1.00 0.00 H new ATOM 0 HB VAL A 3 6.494 -11.039 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.055 -12.827 -0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.524 -12.605 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.969 -11.954 1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.019 -10.888 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.935 -9.981 0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.754 -9.271 -1.357 1.00 0.00 H new ATOM 48 N GLU A 4 6.832 -10.919 2.723 1.00 0.00 N ATOM 49 CA GLU A 4 6.467 -11.146 4.149 1.00 0.00 C ATOM 50 C GLU A 4 6.650 -9.846 4.933 1.00 0.00 C ATOM 51 O GLU A 4 5.841 -9.498 5.770 1.00 0.00 O ATOM 52 CB GLU A 4 7.379 -12.224 4.738 1.00 0.00 C ATOM 53 CG GLU A 4 6.699 -12.866 5.949 1.00 0.00 C ATOM 54 CD GLU A 4 7.176 -12.177 7.229 1.00 0.00 C ATOM 55 OE1 GLU A 4 8.322 -12.377 7.594 1.00 0.00 O ATOM 56 OE2 GLU A 4 6.386 -11.461 7.824 1.00 0.00 O ATOM 0 H GLU A 4 7.602 -11.491 2.377 1.00 0.00 H new ATOM 0 HA GLU A 4 5.428 -11.468 4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.596 -12.982 3.986 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.333 -11.786 5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.616 -12.780 5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.932 -13.930 5.988 1.00 0.00 H new ATOM 63 N SER A 5 7.705 -9.126 4.666 1.00 0.00 N ATOM 64 CA SER A 5 7.933 -7.848 5.395 1.00 0.00 C ATOM 65 C SER A 5 7.069 -6.758 4.767 1.00 0.00 C ATOM 66 O SER A 5 6.355 -6.050 5.451 1.00 0.00 O ATOM 67 CB SER A 5 9.410 -7.457 5.300 1.00 0.00 C ATOM 68 OG SER A 5 9.689 -6.984 3.990 1.00 0.00 O ATOM 0 H SER A 5 8.417 -9.367 3.976 1.00 0.00 H new ATOM 0 HA SER A 5 7.665 -7.969 6.445 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.641 -6.685 6.034 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.041 -8.316 5.531 1.00 0.00 H new ATOM 0 HG SER A 5 10.634 -6.732 3.928 1.00 0.00 H new ATOM 74 N CYS A 6 7.109 -6.623 3.470 1.00 0.00 N ATOM 75 CA CYS A 6 6.265 -5.583 2.817 1.00 0.00 C ATOM 76 C CYS A 6 4.827 -5.763 3.307 1.00 0.00 C ATOM 77 O CYS A 6 4.034 -4.843 3.299 1.00 0.00 O ATOM 78 CB CYS A 6 6.337 -5.745 1.291 1.00 0.00 C ATOM 79 SG CYS A 6 4.920 -4.937 0.494 1.00 0.00 S ATOM 0 H CYS A 6 7.684 -7.182 2.839 1.00 0.00 H new ATOM 0 HA CYS A 6 6.619 -4.584 3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.266 -5.313 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.351 -6.804 1.033 1.00 0.00 H new ATOM 84 N LEU A 7 4.492 -6.945 3.750 1.00 0.00 N ATOM 85 CA LEU A 7 3.117 -7.188 4.260 1.00 0.00 C ATOM 86 C LEU A 7 3.119 -6.993 5.775 1.00 0.00 C ATOM 87 O LEU A 7 2.147 -6.559 6.361 1.00 0.00 O ATOM 88 CB LEU A 7 2.682 -8.610 3.912 1.00 0.00 C ATOM 89 CG LEU A 7 2.627 -8.765 2.391 1.00 0.00 C ATOM 90 CD1 LEU A 7 2.486 -10.244 2.031 1.00 0.00 C ATOM 91 CD2 LEU A 7 1.425 -7.993 1.848 1.00 0.00 C ATOM 0 H LEU A 7 5.114 -7.753 3.780 1.00 0.00 H new ATOM 0 HA LEU A 7 2.417 -6.490 3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.381 -9.330 4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.704 -8.820 4.346 1.00 0.00 H new ATOM 0 HG LEU A 7 3.544 -8.372 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.447 -10.353 0.947 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.341 -10.796 2.420 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.569 -10.639 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.383 -8.101 0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.510 -8.388 2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.524 -6.938 2.104 1.00 0.00 H new ATOM 103 N ALA A 8 4.227 -7.273 6.408 1.00 0.00 N ATOM 104 CA ALA A 8 4.324 -7.062 7.880 1.00 0.00 C ATOM 105 C ALA A 8 4.254 -5.554 8.140 1.00 0.00 C ATOM 106 O ALA A 8 4.091 -5.104 9.257 1.00 0.00 O ATOM 107 CB ALA A 8 5.654 -7.618 8.394 1.00 0.00 C ATOM 0 H ALA A 8 5.071 -7.640 5.967 1.00 0.00 H new ATOM 0 HA ALA A 8 3.513 -7.575 8.396 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.722 -7.462 9.471 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.710 -8.685 8.178 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.478 -7.104 7.900 1.00 0.00 H new ATOM 113 N LYS A 9 4.366 -4.787 7.086 1.00 0.00 N ATOM 114 CA LYS A 9 4.294 -3.305 7.167 1.00 0.00 C ATOM 115 C LYS A 9 3.092 -2.906 8.043 1.00 0.00 C ATOM 116 O LYS A 9 2.396 -3.766 8.544 1.00 0.00 O ATOM 117 CB LYS A 9 4.115 -2.824 5.721 1.00 0.00 C ATOM 118 CG LYS A 9 5.466 -2.908 5.001 1.00 0.00 C ATOM 119 CD LYS A 9 5.689 -1.642 4.174 1.00 0.00 C ATOM 120 CE LYS A 9 6.904 -0.885 4.711 1.00 0.00 C ATOM 121 NZ LYS A 9 6.914 0.497 4.152 1.00 0.00 N ATOM 0 H LYS A 9 4.509 -5.145 6.142 1.00 0.00 H new ATOM 0 HA LYS A 9 5.183 -2.860 7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.375 -3.438 5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.743 -1.799 5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.270 -3.025 5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.490 -3.785 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.844 -1.902 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.804 -1.007 4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.871 -0.848 5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.821 -1.406 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.893 0.844 4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.499 0.489 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.357 1.124 4.767 1.00 0.00 H new ATOM 135 N PRO A 10 2.854 -1.618 8.205 1.00 0.00 N ATOM 136 CA PRO A 10 1.726 -1.140 9.019 1.00 0.00 C ATOM 137 C PRO A 10 0.417 -1.330 8.245 1.00 0.00 C ATOM 138 O PRO A 10 -0.648 -0.959 8.695 1.00 0.00 O ATOM 139 CB PRO A 10 2.048 0.335 9.268 1.00 0.00 C ATOM 140 CG PRO A 10 3.033 0.761 8.157 1.00 0.00 C ATOM 141 CD PRO A 10 3.656 -0.534 7.598 1.00 0.00 C ATOM 0 HA PRO A 10 1.597 -1.679 9.957 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.142 0.941 9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.491 0.475 10.254 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.516 1.312 7.372 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.804 1.421 8.555 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.604 -0.563 6.510 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.708 -0.618 7.869 1.00 0.00 H new ATOM 149 N HIS A 11 0.505 -1.937 7.090 1.00 0.00 N ATOM 150 CA HIS A 11 -0.695 -2.209 6.266 1.00 0.00 C ATOM 151 C HIS A 11 -1.260 -0.937 5.657 1.00 0.00 C ATOM 152 O HIS A 11 -0.915 0.171 6.013 1.00 0.00 O ATOM 153 CB HIS A 11 -1.780 -2.880 7.108 1.00 0.00 C ATOM 154 CG HIS A 11 -1.797 -4.355 6.809 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.977 -5.077 6.727 1.00 0.00 N ATOM 156 CD2 HIS A 11 -0.788 -5.258 6.565 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.654 -6.353 6.444 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.333 -6.517 6.334 1.00 0.00 N ATOM 0 H HIS A 11 1.381 -2.260 6.680 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.385 -2.873 5.459 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.589 -2.714 8.168 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.753 -2.441 6.887 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.267 -5.025 6.554 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.375 -7.147 6.321 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.831 -7.380 6.125 1.00 0.00 H new ATOM 166 N THR A 12 -2.142 -1.146 4.731 1.00 0.00 N ATOM 167 CA THR A 12 -2.839 -0.065 3.995 1.00 0.00 C ATOM 168 C THR A 12 -2.714 1.309 4.666 1.00 0.00 C ATOM 169 O THR A 12 -2.331 2.266 4.023 1.00 0.00 O ATOM 170 CB THR A 12 -4.302 -0.510 3.870 1.00 0.00 C ATOM 171 OG1 THR A 12 -4.840 -0.128 2.626 1.00 0.00 O ATOM 172 CG2 THR A 12 -5.148 0.068 5.007 1.00 0.00 C ATOM 0 H THR A 12 -2.424 -2.081 4.438 1.00 0.00 H new ATOM 0 HA THR A 12 -2.378 0.077 3.017 1.00 0.00 H new ATOM 0 HB THR A 12 -4.324 -1.598 3.938 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.656 -0.641 2.451 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.181 -0.262 4.896 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.757 -0.279 5.964 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.109 1.157 4.972 1.00 0.00 H new ATOM 180 N GLU A 13 -3.038 1.442 5.921 1.00 0.00 N ATOM 181 CA GLU A 13 -2.928 2.791 6.545 1.00 0.00 C ATOM 182 C GLU A 13 -1.602 3.432 6.136 1.00 0.00 C ATOM 183 O GLU A 13 -0.557 3.151 6.690 1.00 0.00 O ATOM 184 CB GLU A 13 -3.004 2.690 8.068 1.00 0.00 C ATOM 185 CG GLU A 13 -3.354 4.066 8.643 1.00 0.00 C ATOM 186 CD GLU A 13 -2.673 4.241 10.001 1.00 0.00 C ATOM 187 OE1 GLU A 13 -3.067 3.559 10.933 1.00 0.00 O ATOM 188 OE2 GLU A 13 -1.769 5.057 10.087 1.00 0.00 O ATOM 0 H GLU A 13 -3.367 0.694 6.531 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.758 3.407 6.199 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.757 1.958 8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.051 2.345 8.470 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.031 4.850 7.959 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -4.434 4.162 8.751 1.00 0.00 H new ATOM 195 N ASN A 14 -1.650 4.279 5.148 1.00 0.00 N ATOM 196 CA ASN A 14 -0.421 4.949 4.649 1.00 0.00 C ATOM 197 C ASN A 14 -0.763 5.614 3.319 1.00 0.00 C ATOM 198 O ASN A 14 -1.894 6.001 3.086 1.00 0.00 O ATOM 199 CB ASN A 14 0.682 3.909 4.428 1.00 0.00 C ATOM 200 CG ASN A 14 1.927 4.304 5.225 1.00 0.00 C ATOM 201 OD1 ASN A 14 2.835 5.056 4.665 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 2.077 3.924 6.369 1.00 0.00 N flip ATOM 0 H ASN A 14 -2.505 4.539 4.657 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.069 5.686 5.371 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.335 2.924 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.924 3.840 3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.368 3.336 6.808 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.912 4.193 6.890 1.00 0.00 H new ATOM 209 N SER A 15 0.184 5.749 2.437 1.00 0.00 N ATOM 210 CA SER A 15 -0.140 6.381 1.139 1.00 0.00 C ATOM 211 C SER A 15 1.110 6.498 0.278 1.00 0.00 C ATOM 212 O SER A 15 2.147 5.942 0.577 1.00 0.00 O ATOM 213 CB SER A 15 -0.711 7.769 1.397 1.00 0.00 C ATOM 214 OG SER A 15 0.129 8.461 2.312 1.00 0.00 O ATOM 0 H SER A 15 1.153 5.453 2.558 1.00 0.00 H new ATOM 0 HA SER A 15 -0.869 5.766 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.784 8.324 0.462 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.720 7.690 1.801 1.00 0.00 H new ATOM 0 HG SER A 15 -0.236 9.355 2.479 1.00 0.00 H new ATOM 220 N PHE A 16 1.005 7.220 -0.797 1.00 0.00 N ATOM 221 CA PHE A 16 2.165 7.390 -1.700 1.00 0.00 C ATOM 222 C PHE A 16 1.775 8.384 -2.801 1.00 0.00 C ATOM 223 O PHE A 16 0.606 8.609 -3.044 1.00 0.00 O ATOM 224 CB PHE A 16 2.521 6.035 -2.315 1.00 0.00 C ATOM 225 CG PHE A 16 3.835 6.140 -3.044 1.00 0.00 C ATOM 226 CD1 PHE A 16 3.860 6.603 -4.361 1.00 0.00 C ATOM 227 CD2 PHE A 16 5.026 5.776 -2.405 1.00 0.00 C ATOM 228 CE1 PHE A 16 5.076 6.706 -5.044 1.00 0.00 C ATOM 229 CE2 PHE A 16 6.244 5.878 -3.087 1.00 0.00 C ATOM 230 CZ PHE A 16 6.269 6.344 -4.408 1.00 0.00 C ATOM 0 H PHE A 16 0.156 7.703 -1.090 1.00 0.00 H new ATOM 0 HA PHE A 16 3.029 7.768 -1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.586 5.276 -1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.736 5.719 -3.003 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.940 6.882 -4.853 1.00 0.00 H new ATOM 0 HD2 PHE A 16 5.005 5.417 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.094 7.065 -6.062 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.164 5.598 -2.595 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.208 6.424 -4.935 1.00 0.00 H new ATOM 240 N THR A 17 2.721 8.989 -3.469 1.00 0.00 N ATOM 241 CA THR A 17 2.349 9.966 -4.538 1.00 0.00 C ATOM 242 C THR A 17 2.754 9.421 -5.910 1.00 0.00 C ATOM 243 O THR A 17 3.544 8.509 -6.020 1.00 0.00 O ATOM 244 CB THR A 17 3.013 11.329 -4.287 1.00 0.00 C ATOM 245 OG1 THR A 17 3.683 11.758 -5.464 1.00 0.00 O ATOM 246 CG2 THR A 17 4.019 11.229 -3.137 1.00 0.00 C ATOM 0 H THR A 17 3.722 8.853 -3.325 1.00 0.00 H new ATOM 0 HA THR A 17 1.268 10.106 -4.517 1.00 0.00 H new ATOM 0 HB THR A 17 2.241 12.050 -4.020 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.838 12.725 -5.418 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.481 12.202 -2.972 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.504 10.913 -2.230 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.789 10.500 -3.390 1.00 0.00 H new ATOM 254 N ASN A 18 2.198 9.958 -6.961 1.00 0.00 N ATOM 255 CA ASN A 18 2.530 9.440 -8.318 1.00 0.00 C ATOM 256 C ASN A 18 1.874 8.066 -8.476 1.00 0.00 C ATOM 257 O ASN A 18 2.175 7.313 -9.381 1.00 0.00 O ATOM 258 CB ASN A 18 4.047 9.305 -8.462 1.00 0.00 C ATOM 259 CG ASN A 18 4.420 9.302 -9.946 1.00 0.00 C ATOM 260 OD1 ASN A 18 3.603 8.987 -10.789 1.00 0.00 O ATOM 261 ND2 ASN A 18 5.628 9.642 -10.303 1.00 0.00 N ATOM 0 H ASN A 18 1.531 10.730 -6.939 1.00 0.00 H new ATOM 0 HA ASN A 18 2.165 10.125 -9.083 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.546 10.129 -7.952 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.388 8.384 -7.989 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.887 9.643 -11.290 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.314 9.906 -9.595 1.00 0.00 H new ATOM 268 N VAL A 19 0.979 7.742 -7.582 1.00 0.00 N ATOM 269 CA VAL A 19 0.282 6.429 -7.626 1.00 0.00 C ATOM 270 C VAL A 19 -0.069 6.039 -9.063 1.00 0.00 C ATOM 271 O VAL A 19 -0.250 6.875 -9.926 1.00 0.00 O ATOM 272 CB VAL A 19 -1.011 6.542 -6.820 1.00 0.00 C ATOM 273 CG1 VAL A 19 -1.736 5.197 -6.820 1.00 0.00 C ATOM 274 CG2 VAL A 19 -0.679 6.945 -5.382 1.00 0.00 C ATOM 0 H VAL A 19 0.698 8.345 -6.809 1.00 0.00 H new ATOM 0 HA VAL A 19 0.941 5.667 -7.211 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.655 7.297 -7.271 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.658 5.281 -6.244 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.973 4.911 -7.845 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.095 4.438 -6.371 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.600 7.026 -4.805 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.034 6.190 -4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.165 7.906 -5.383 1.00 0.00 H new ATOM 284 N TRP A 20 -0.197 4.763 -9.308 1.00 0.00 N ATOM 285 CA TRP A 20 -0.574 4.285 -10.667 1.00 0.00 C ATOM 286 C TRP A 20 -1.728 3.290 -10.505 1.00 0.00 C ATOM 287 O TRP A 20 -2.187 3.037 -9.409 1.00 0.00 O ATOM 288 CB TRP A 20 0.648 3.628 -11.361 1.00 0.00 C ATOM 289 CG TRP A 20 0.548 2.125 -11.354 1.00 0.00 C ATOM 290 CD1 TRP A 20 -0.064 1.376 -12.305 1.00 0.00 C ATOM 291 CD2 TRP A 20 1.080 1.186 -10.380 1.00 0.00 C ATOM 292 NE1 TRP A 20 0.025 0.042 -11.954 1.00 0.00 N ATOM 293 CE2 TRP A 20 0.733 -0.128 -10.782 1.00 0.00 C ATOM 294 CE3 TRP A 20 1.816 1.344 -9.195 1.00 0.00 C ATOM 295 CZ2 TRP A 20 1.104 -1.242 -10.033 1.00 0.00 C ATOM 296 CZ3 TRP A 20 2.194 0.225 -8.440 1.00 0.00 C ATOM 297 CH2 TRP A 20 1.838 -1.066 -8.859 1.00 0.00 C ATOM 0 H TRP A 20 -0.055 4.026 -8.618 1.00 0.00 H new ATOM 0 HA TRP A 20 -0.892 5.115 -11.298 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.718 3.984 -12.389 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.563 3.935 -10.854 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.544 1.760 -13.193 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.382 -0.722 -12.494 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.093 2.334 -8.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.826 -2.234 -10.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.762 0.357 -7.531 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.132 -1.924 -8.273 1.00 0.00 H new ATOM 308 N LYS A 21 -2.189 2.713 -11.573 1.00 0.00 N ATOM 309 CA LYS A 21 -3.295 1.727 -11.457 1.00 0.00 C ATOM 310 C LYS A 21 -3.123 0.653 -12.525 1.00 0.00 C ATOM 311 O LYS A 21 -3.248 0.913 -13.705 1.00 0.00 O ATOM 312 CB LYS A 21 -4.643 2.421 -11.654 1.00 0.00 C ATOM 313 CG LYS A 21 -5.762 1.400 -11.444 1.00 0.00 C ATOM 314 CD LYS A 21 -6.797 1.534 -12.563 1.00 0.00 C ATOM 315 CE LYS A 21 -7.059 0.161 -13.185 1.00 0.00 C ATOM 316 NZ LYS A 21 -8.463 0.097 -13.679 1.00 0.00 N ATOM 0 H LYS A 21 -1.850 2.880 -12.520 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.268 1.276 -10.465 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.749 3.246 -10.949 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.705 2.847 -12.655 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.350 0.391 -11.435 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.236 1.559 -10.476 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.724 1.948 -12.167 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.438 2.227 -13.324 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.365 -0.016 -14.007 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.886 -0.623 -12.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.640 -0.837 -14.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.118 0.247 -12.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.613 0.835 -14.396 1.00 0.00 H new ATOM 330 N ASP A 22 -2.839 -0.553 -12.126 1.00 0.00 N ATOM 331 CA ASP A 22 -2.665 -1.632 -13.122 1.00 0.00 C ATOM 332 C ASP A 22 -4.019 -2.274 -13.411 1.00 0.00 C ATOM 333 O ASP A 22 -4.743 -2.662 -12.505 1.00 0.00 O ATOM 334 CB ASP A 22 -1.712 -2.691 -12.566 1.00 0.00 C ATOM 335 CG ASP A 22 -0.506 -2.836 -13.499 1.00 0.00 C ATOM 336 OD1 ASP A 22 -0.708 -3.218 -14.640 1.00 0.00 O ATOM 337 OD2 ASP A 22 0.597 -2.564 -13.055 1.00 0.00 O ATOM 0 H ASP A 22 -2.721 -0.834 -11.153 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.251 -1.216 -14.041 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.380 -2.408 -11.567 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.229 -3.646 -12.471 1.00 0.00 H new ATOM 342 N ASP A 23 -4.355 -2.407 -14.666 1.00 0.00 N ATOM 343 CA ASP A 23 -5.640 -3.055 -15.027 1.00 0.00 C ATOM 344 C ASP A 23 -5.439 -4.561 -14.886 1.00 0.00 C ATOM 345 O ASP A 23 -6.375 -5.321 -14.743 1.00 0.00 O ATOM 346 CB ASP A 23 -6.011 -2.713 -16.471 1.00 0.00 C ATOM 347 CG ASP A 23 -7.489 -3.028 -16.706 1.00 0.00 C ATOM 348 OD1 ASP A 23 -8.202 -3.195 -15.730 1.00 0.00 O ATOM 349 OD2 ASP A 23 -7.885 -3.097 -17.858 1.00 0.00 O ATOM 0 H ASP A 23 -3.791 -2.093 -15.456 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.444 -2.707 -14.379 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.817 -1.659 -16.668 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.392 -3.285 -17.162 1.00 0.00 H new ATOM 354 N LYS A 24 -4.201 -4.986 -14.897 1.00 0.00 N ATOM 355 CA LYS A 24 -3.893 -6.427 -14.735 1.00 0.00 C ATOM 356 C LYS A 24 -4.040 -6.756 -13.258 1.00 0.00 C ATOM 357 O LYS A 24 -4.849 -7.571 -12.861 1.00 0.00 O ATOM 358 CB LYS A 24 -2.449 -6.681 -15.164 1.00 0.00 C ATOM 359 CG LYS A 24 -2.413 -7.712 -16.297 1.00 0.00 C ATOM 360 CD LYS A 24 -3.335 -8.887 -15.955 1.00 0.00 C ATOM 361 CE LYS A 24 -2.650 -10.203 -16.328 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.620 -11.103 -15.140 1.00 0.00 N ATOM 0 H LYS A 24 -3.386 -4.384 -15.013 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.560 -7.041 -15.340 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.990 -5.749 -15.494 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.867 -7.040 -14.316 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.728 -7.250 -17.232 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.394 -8.068 -16.445 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.573 -8.878 -14.891 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.278 -8.791 -16.493 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.184 -10.683 -17.148 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.636 -10.011 -16.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.154 -11.998 -15.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.092 -10.644 -14.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.593 -11.296 -14.826 1.00 0.00 H new ATOM 376 N THR A 25 -3.277 -6.087 -12.439 1.00 0.00 N ATOM 377 CA THR A 25 -3.384 -6.312 -10.978 1.00 0.00 C ATOM 378 C THR A 25 -4.815 -5.970 -10.582 1.00 0.00 C ATOM 379 O THR A 25 -5.367 -6.508 -9.644 1.00 0.00 O ATOM 380 CB THR A 25 -2.401 -5.395 -10.243 1.00 0.00 C ATOM 381 OG1 THR A 25 -2.719 -4.040 -10.522 1.00 0.00 O ATOM 382 CG2 THR A 25 -0.976 -5.697 -10.715 1.00 0.00 C ATOM 0 H THR A 25 -2.584 -5.394 -12.723 1.00 0.00 H new ATOM 0 HA THR A 25 -3.146 -7.343 -10.718 1.00 0.00 H new ATOM 0 HB THR A 25 -2.472 -5.568 -9.169 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.532 -3.491 -9.732 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.274 -5.046 -10.194 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.734 -6.738 -10.499 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.904 -5.523 -11.789 1.00 0.00 H new ATOM 390 N LEU A 26 -5.420 -5.085 -11.327 1.00 0.00 N ATOM 391 CA LEU A 26 -6.828 -4.698 -11.047 1.00 0.00 C ATOM 392 C LEU A 26 -6.925 -3.995 -9.699 1.00 0.00 C ATOM 393 O LEU A 26 -7.553 -4.488 -8.782 1.00 0.00 O ATOM 394 CB LEU A 26 -7.694 -5.957 -11.022 1.00 0.00 C ATOM 395 CG LEU A 26 -8.538 -6.021 -12.298 1.00 0.00 C ATOM 396 CD1 LEU A 26 -9.447 -7.249 -12.251 1.00 0.00 C ATOM 397 CD2 LEU A 26 -9.396 -4.758 -12.407 1.00 0.00 C ATOM 0 H LEU A 26 -4.994 -4.611 -12.123 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.174 -4.018 -11.826 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.064 -6.843 -10.945 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.341 -5.949 -10.145 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.879 -6.090 -13.163 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.047 -7.293 -13.160 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.838 -8.150 -12.174 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.105 -7.181 -11.385 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.997 -4.804 -13.315 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.053 -4.689 -11.540 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.750 -3.881 -12.443 1.00 0.00 H new ATOM 409 N ASP A 27 -6.320 -2.850 -9.557 1.00 0.00 N ATOM 410 CA ASP A 27 -6.410 -2.152 -8.241 1.00 0.00 C ATOM 411 C ASP A 27 -5.462 -0.957 -8.202 1.00 0.00 C ATOM 412 O ASP A 27 -4.536 -0.863 -8.981 1.00 0.00 O ATOM 413 CB ASP A 27 -6.020 -3.135 -7.135 1.00 0.00 C ATOM 414 CG ASP A 27 -7.132 -3.188 -6.086 1.00 0.00 C ATOM 415 OD1 ASP A 27 -8.288 -3.137 -6.474 1.00 0.00 O ATOM 416 OD2 ASP A 27 -6.809 -3.277 -4.913 1.00 0.00 O ATOM 0 H ASP A 27 -5.777 -2.373 -10.277 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.430 -1.796 -8.096 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.855 -4.127 -7.556 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.083 -2.825 -6.672 1.00 0.00 H new ATOM 421 N ARG A 28 -5.664 -0.056 -7.275 1.00 0.00 N ATOM 422 CA ARG A 28 -4.740 1.102 -7.175 1.00 0.00 C ATOM 423 C ARG A 28 -3.467 0.587 -6.513 1.00 0.00 C ATOM 424 O ARG A 28 -3.520 -0.282 -5.669 1.00 0.00 O ATOM 425 CB ARG A 28 -5.374 2.208 -6.324 1.00 0.00 C ATOM 426 CG ARG A 28 -4.712 3.551 -6.647 1.00 0.00 C ATOM 427 CD ARG A 28 -5.533 4.294 -7.706 1.00 0.00 C ATOM 428 NE ARG A 28 -6.979 4.227 -7.354 1.00 0.00 N ATOM 429 CZ ARG A 28 -7.875 4.133 -8.297 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.625 4.611 -9.484 1.00 0.00 N ATOM 431 NH2 ARG A 28 -9.023 3.559 -8.053 1.00 0.00 N ATOM 0 H ARG A 28 -6.421 -0.075 -6.592 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.526 1.524 -8.157 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.445 2.263 -6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.256 1.978 -5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.635 4.156 -5.743 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.697 3.389 -7.009 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.211 5.334 -7.767 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.366 3.850 -8.688 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.268 4.255 -6.376 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.729 5.059 -9.675 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.326 4.537 -10.221 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.219 3.184 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.724 3.486 -8.791 1.00 0.00 H new ATOM 445 N TYR A 29 -2.323 1.071 -6.893 1.00 0.00 N ATOM 446 CA TYR A 29 -1.081 0.541 -6.270 1.00 0.00 C ATOM 447 C TYR A 29 -0.055 1.655 -6.076 1.00 0.00 C ATOM 448 O TYR A 29 -0.014 2.620 -6.813 1.00 0.00 O ATOM 449 CB TYR A 29 -0.490 -0.542 -7.174 1.00 0.00 C ATOM 450 CG TYR A 29 -1.395 -1.751 -7.166 1.00 0.00 C ATOM 451 CD1 TYR A 29 -1.286 -2.701 -6.143 1.00 0.00 C ATOM 452 CD2 TYR A 29 -2.344 -1.921 -8.180 1.00 0.00 C ATOM 453 CE1 TYR A 29 -2.126 -3.820 -6.135 1.00 0.00 C ATOM 454 CE2 TYR A 29 -3.185 -3.039 -8.173 1.00 0.00 C ATOM 455 CZ TYR A 29 -3.076 -3.989 -7.150 1.00 0.00 C ATOM 456 OH TYR A 29 -3.906 -5.093 -7.145 1.00 0.00 O ATOM 0 H TYR A 29 -2.192 1.798 -7.596 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.328 0.123 -5.294 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.380 -0.163 -8.190 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.506 -0.817 -6.827 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.554 -2.570 -5.360 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.427 -1.188 -8.969 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.042 -4.553 -5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.918 -3.169 -8.956 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.317 -5.189 -6.261 1.00 0.00 H new ATOM 466 N ALA A 30 0.781 1.511 -5.087 1.00 0.00 N ATOM 467 CA ALA A 30 1.823 2.538 -4.827 1.00 0.00 C ATOM 468 C ALA A 30 3.174 1.839 -4.671 1.00 0.00 C ATOM 469 O ALA A 30 3.479 1.276 -3.639 1.00 0.00 O ATOM 470 CB ALA A 30 1.485 3.295 -3.542 1.00 0.00 C ATOM 0 H ALA A 30 0.786 0.719 -4.444 1.00 0.00 H new ATOM 0 HA ALA A 30 1.865 3.244 -5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.250 4.048 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.516 3.781 -3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.449 2.596 -2.707 1.00 0.00 H new ATOM 476 N ASN A 31 3.979 1.862 -5.696 1.00 0.00 N ATOM 477 CA ASN A 31 5.307 1.191 -5.616 1.00 0.00 C ATOM 478 C ASN A 31 6.155 1.850 -4.528 1.00 0.00 C ATOM 479 O ASN A 31 6.663 2.941 -4.698 1.00 0.00 O ATOM 480 CB ASN A 31 6.018 1.319 -6.965 1.00 0.00 C ATOM 481 CG ASN A 31 6.035 2.787 -7.398 1.00 0.00 C ATOM 482 OD1 ASN A 31 6.857 3.557 -6.941 1.00 0.00 O ATOM 483 ND2 ASN A 31 5.156 3.211 -8.264 1.00 0.00 N ATOM 0 H ASN A 31 3.775 2.316 -6.586 1.00 0.00 H new ATOM 0 HA ASN A 31 5.167 0.138 -5.372 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.037 0.940 -6.888 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.509 0.714 -7.715 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.159 4.188 -8.557 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.466 2.565 -8.648 1.00 0.00 H new ATOM 490 N TYR A 32 6.318 1.194 -3.413 1.00 0.00 N ATOM 491 CA TYR A 32 7.141 1.782 -2.320 1.00 0.00 C ATOM 492 C TYR A 32 8.602 1.380 -2.522 1.00 0.00 C ATOM 493 O TYR A 32 9.254 0.897 -1.617 1.00 0.00 O ATOM 494 CB TYR A 32 6.651 1.266 -0.968 1.00 0.00 C ATOM 495 CG TYR A 32 7.286 2.079 0.135 1.00 0.00 C ATOM 496 CD1 TYR A 32 7.133 3.472 0.154 1.00 0.00 C ATOM 497 CD2 TYR A 32 8.027 1.443 1.138 1.00 0.00 C ATOM 498 CE1 TYR A 32 7.722 4.226 1.175 1.00 0.00 C ATOM 499 CE2 TYR A 32 8.615 2.199 2.159 1.00 0.00 C ATOM 500 CZ TYR A 32 8.463 3.590 2.178 1.00 0.00 C ATOM 501 OH TYR A 32 9.042 4.333 3.185 1.00 0.00 O ATOM 0 H TYR A 32 5.918 0.278 -3.212 1.00 0.00 H new ATOM 0 HA TYR A 32 7.051 2.868 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.565 1.338 -0.910 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.907 0.213 -0.853 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.561 3.963 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 32 8.145 0.370 1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.605 5.300 1.189 1.00 0.00 H new ATOM 0 HE2 TYR A 32 9.187 1.708 2.933 1.00 0.00 H new ATOM 0 HH TYR A 32 9.519 3.736 3.799 1.00 0.00 H new ATOM 511 N GLU A 33 9.114 1.578 -3.707 1.00 0.00 N ATOM 512 CA GLU A 33 10.534 1.218 -3.993 1.00 0.00 C ATOM 513 C GLU A 33 10.906 -0.088 -3.283 1.00 0.00 C ATOM 514 O GLU A 33 12.027 -0.268 -2.850 1.00 0.00 O ATOM 515 CB GLU A 33 11.451 2.339 -3.502 1.00 0.00 C ATOM 516 CG GLU A 33 12.290 2.863 -4.670 1.00 0.00 C ATOM 517 CD GLU A 33 13.520 1.973 -4.857 1.00 0.00 C ATOM 518 OE1 GLU A 33 14.357 1.960 -3.971 1.00 0.00 O ATOM 519 OE2 GLU A 33 13.603 1.320 -5.885 1.00 0.00 O ATOM 0 H GLU A 33 8.605 1.977 -4.496 1.00 0.00 H new ATOM 0 HA GLU A 33 10.654 1.084 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 33 10.858 3.148 -3.075 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.102 1.969 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.694 2.874 -5.583 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.598 3.891 -4.478 1.00 0.00 H new ATOM 526 N GLY A 34 9.984 -1.002 -3.162 1.00 0.00 N ATOM 527 CA GLY A 34 10.308 -2.288 -2.481 1.00 0.00 C ATOM 528 C GLY A 34 9.024 -2.951 -1.983 1.00 0.00 C ATOM 529 O GLY A 34 8.876 -4.154 -2.037 1.00 0.00 O ATOM 0 H GLY A 34 9.026 -0.916 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.828 -2.954 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.982 -2.107 -1.644 1.00 0.00 H new ATOM 533 N CYS A 35 8.091 -2.179 -1.506 1.00 0.00 N ATOM 534 CA CYS A 35 6.818 -2.776 -1.008 1.00 0.00 C ATOM 535 C CYS A 35 5.648 -2.206 -1.804 1.00 0.00 C ATOM 536 O CYS A 35 5.379 -1.022 -1.769 1.00 0.00 O ATOM 537 CB CYS A 35 6.648 -2.437 0.475 1.00 0.00 C ATOM 538 SG CYS A 35 5.028 -3.000 1.056 1.00 0.00 S ATOM 0 H CYS A 35 8.152 -1.163 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 35 6.845 -3.859 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.438 -2.911 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.744 -1.361 0.624 1.00 0.00 H new ATOM 543 N LEU A 36 4.952 -3.037 -2.529 1.00 0.00 N ATOM 544 CA LEU A 36 3.808 -2.533 -3.332 1.00 0.00 C ATOM 545 C LEU A 36 2.536 -2.507 -2.496 1.00 0.00 C ATOM 546 O LEU A 36 2.073 -3.534 -2.029 1.00 0.00 O ATOM 547 CB LEU A 36 3.561 -3.440 -4.529 1.00 0.00 C ATOM 548 CG LEU A 36 2.458 -2.814 -5.374 1.00 0.00 C ATOM 549 CD1 LEU A 36 3.041 -1.631 -6.146 1.00 0.00 C ATOM 550 CD2 LEU A 36 1.895 -3.849 -6.348 1.00 0.00 C ATOM 0 H LEU A 36 5.127 -4.040 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 36 4.058 -1.526 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.473 -3.554 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.269 -4.437 -4.198 1.00 0.00 H new ATOM 0 HG LEU A 36 1.649 -2.470 -4.729 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.261 -1.174 -6.755 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.431 -0.895 -5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.848 -1.979 -6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.107 -3.393 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.691 -4.203 -7.003 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.485 -4.690 -5.789 1.00 0.00 H new ATOM 562 N TRP A 37 1.949 -1.349 -2.342 1.00 0.00 N ATOM 563 CA TRP A 37 0.681 -1.248 -1.572 1.00 0.00 C ATOM 564 C TRP A 37 -0.487 -1.283 -2.560 1.00 0.00 C ATOM 565 O TRP A 37 -0.294 -1.212 -3.758 1.00 0.00 O ATOM 566 CB TRP A 37 0.636 0.071 -0.793 1.00 0.00 C ATOM 567 CG TRP A 37 1.860 0.227 0.048 1.00 0.00 C ATOM 568 CD1 TRP A 37 3.133 0.237 -0.410 1.00 0.00 C ATOM 569 CD2 TRP A 37 1.941 0.406 1.492 1.00 0.00 C ATOM 570 NE1 TRP A 37 3.991 0.410 0.662 1.00 0.00 N ATOM 571 CE2 TRP A 37 3.303 0.517 1.855 1.00 0.00 C ATOM 572 CE3 TRP A 37 0.973 0.480 2.513 1.00 0.00 C ATOM 573 CZ2 TRP A 37 3.691 0.695 3.182 1.00 0.00 C ATOM 574 CZ3 TRP A 37 1.361 0.658 3.848 1.00 0.00 C ATOM 575 CH2 TRP A 37 2.718 0.765 4.183 1.00 0.00 C ATOM 0 H TRP A 37 2.297 -0.467 -2.719 1.00 0.00 H new ATOM 0 HA TRP A 37 0.616 -2.077 -0.867 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.557 0.907 -1.488 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.252 0.096 -0.161 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.431 0.128 -1.442 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.007 0.453 0.581 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.075 0.399 2.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.738 0.778 3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.611 0.713 4.623 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.011 0.901 5.213 1.00 0.00 H new ATOM 586 N ASN A 38 -1.697 -1.380 -2.079 1.00 0.00 N ATOM 587 CA ASN A 38 -2.859 -1.408 -3.013 1.00 0.00 C ATOM 588 C ASN A 38 -4.055 -0.692 -2.378 1.00 0.00 C ATOM 589 O ASN A 38 -4.510 -1.048 -1.307 1.00 0.00 O ATOM 590 CB ASN A 38 -3.232 -2.859 -3.344 1.00 0.00 C ATOM 591 CG ASN A 38 -4.080 -3.460 -2.220 1.00 0.00 C ATOM 592 OD1 ASN A 38 -3.586 -4.216 -1.406 1.00 0.00 O ATOM 593 ND2 ASN A 38 -5.346 -3.155 -2.144 1.00 0.00 N ATOM 0 H ASN A 38 -1.930 -1.441 -1.088 1.00 0.00 H new ATOM 0 HA ASN A 38 -2.586 -0.895 -3.935 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.784 -2.894 -4.283 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.328 -3.451 -3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.922 -3.551 -1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.760 -2.521 -2.827 1.00 0.00 H new ATOM 600 N ALA A 39 -4.568 0.312 -3.038 1.00 0.00 N ATOM 601 CA ALA A 39 -5.733 1.052 -2.486 1.00 0.00 C ATOM 602 C ALA A 39 -7.018 0.551 -3.151 1.00 0.00 C ATOM 603 O ALA A 39 -7.030 0.180 -4.314 1.00 0.00 O ATOM 604 CB ALA A 39 -5.568 2.550 -2.758 1.00 0.00 C ATOM 0 H ALA A 39 -4.227 0.650 -3.938 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.790 0.884 -1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.424 3.090 -2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.655 2.908 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.508 2.720 -3.833 1.00 0.00 H new ATOM 610 N THR A 40 -8.096 0.539 -2.415 1.00 0.00 N ATOM 611 CA THR A 40 -9.391 0.064 -2.976 1.00 0.00 C ATOM 612 C THR A 40 -9.790 0.945 -4.170 1.00 0.00 C ATOM 613 O THR A 40 -8.985 1.220 -5.036 1.00 0.00 O ATOM 614 CB THR A 40 -10.461 0.135 -1.881 1.00 0.00 C ATOM 615 OG1 THR A 40 -10.817 1.492 -1.655 1.00 0.00 O ATOM 616 CG2 THR A 40 -9.910 -0.474 -0.588 1.00 0.00 C ATOM 0 H THR A 40 -8.134 0.841 -1.441 1.00 0.00 H new ATOM 0 HA THR A 40 -9.294 -0.966 -3.321 1.00 0.00 H new ATOM 0 HB THR A 40 -11.343 -0.423 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.502 1.538 -0.956 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.671 -0.424 0.191 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.638 -1.515 -0.763 1.00 0.00 H new ATOM 0 HG23 THR A 40 -9.028 0.083 -0.271 1.00 0.00 H new ATOM 624 N GLY A 41 -11.024 1.382 -4.236 1.00 0.00 N ATOM 625 CA GLY A 41 -11.446 2.229 -5.388 1.00 0.00 C ATOM 626 C GLY A 41 -11.654 3.676 -4.932 1.00 0.00 C ATOM 627 O GLY A 41 -11.808 4.571 -5.740 1.00 0.00 O ATOM 0 H GLY A 41 -11.750 1.189 -3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.690 2.192 -6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.369 1.839 -5.817 1.00 0.00 H new ATOM 631 N VAL A 42 -11.664 3.919 -3.650 1.00 0.00 N ATOM 632 CA VAL A 42 -11.868 5.314 -3.163 1.00 0.00 C ATOM 633 C VAL A 42 -10.596 5.807 -2.467 1.00 0.00 C ATOM 634 O VAL A 42 -10.233 5.334 -1.408 1.00 0.00 O ATOM 635 CB VAL A 42 -13.038 5.343 -2.179 1.00 0.00 C ATOM 636 CG1 VAL A 42 -13.059 6.685 -1.444 1.00 0.00 C ATOM 637 CG2 VAL A 42 -14.351 5.165 -2.946 1.00 0.00 C ATOM 0 H VAL A 42 -11.540 3.216 -2.921 1.00 0.00 H new ATOM 0 HA VAL A 42 -12.090 5.965 -4.008 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.922 4.536 -1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -13.894 6.703 -0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.124 6.816 -0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.174 7.494 -2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -15.187 5.185 -2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.463 5.973 -3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.340 4.209 -3.470 1.00 0.00 H new ATOM 647 N VAL A 43 -9.917 6.754 -3.055 1.00 0.00 N ATOM 648 CA VAL A 43 -8.669 7.277 -2.431 1.00 0.00 C ATOM 649 C VAL A 43 -8.569 8.786 -2.678 1.00 0.00 C ATOM 650 O VAL A 43 -8.955 9.280 -3.720 1.00 0.00 O ATOM 651 CB VAL A 43 -7.465 6.571 -3.054 1.00 0.00 C ATOM 652 CG1 VAL A 43 -6.285 6.613 -2.082 1.00 0.00 C ATOM 653 CG2 VAL A 43 -7.828 5.114 -3.349 1.00 0.00 C ATOM 0 H VAL A 43 -10.173 7.188 -3.942 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.686 7.090 -1.357 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.189 7.075 -3.980 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.428 6.109 -2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.026 7.650 -1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.559 6.110 -1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.971 4.608 -3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -8.104 4.613 -2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -8.668 5.082 -4.043 1.00 0.00 H new ATOM 663 N VAL A 44 -8.061 9.525 -1.728 1.00 0.00 N ATOM 664 CA VAL A 44 -7.947 11.002 -1.910 1.00 0.00 C ATOM 665 C VAL A 44 -6.742 11.330 -2.789 1.00 0.00 C ATOM 666 O VAL A 44 -5.647 11.531 -2.302 1.00 0.00 O ATOM 667 CB VAL A 44 -7.761 11.664 -0.549 1.00 0.00 C ATOM 668 CG1 VAL A 44 -7.513 13.160 -0.744 1.00 0.00 C ATOM 669 CG2 VAL A 44 -9.020 11.452 0.289 1.00 0.00 C ATOM 0 H VAL A 44 -7.720 9.170 -0.834 1.00 0.00 H new ATOM 0 HA VAL A 44 -8.854 11.372 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 44 -6.907 11.222 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.380 13.636 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -6.616 13.305 -1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -8.367 13.607 -1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -8.892 11.924 1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -9.875 11.897 -0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -9.193 10.384 0.423 1.00 0.00 H new ATOM 679 N CYS A 45 -6.927 11.390 -4.080 1.00 0.00 N ATOM 680 CA CYS A 45 -5.779 11.711 -4.973 1.00 0.00 C ATOM 681 C CYS A 45 -5.906 13.149 -5.476 1.00 0.00 C ATOM 682 O CYS A 45 -6.970 13.590 -5.863 1.00 0.00 O ATOM 683 CB CYS A 45 -5.760 10.752 -6.168 1.00 0.00 C ATOM 684 SG CYS A 45 -6.233 9.088 -5.628 1.00 0.00 S ATOM 0 H CYS A 45 -7.817 11.232 -4.552 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.851 11.602 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.446 11.103 -6.938 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.765 10.731 -6.613 1.00 0.00 H new ATOM 689 N THR A 46 -4.828 13.882 -5.471 1.00 0.00 N ATOM 690 CA THR A 46 -4.880 15.292 -5.946 1.00 0.00 C ATOM 691 C THR A 46 -3.814 15.508 -7.024 1.00 0.00 C ATOM 692 O THR A 46 -2.969 14.661 -7.259 1.00 0.00 O ATOM 693 CB THR A 46 -4.616 16.233 -4.768 1.00 0.00 C ATOM 694 OG1 THR A 46 -4.726 17.582 -5.204 1.00 0.00 O ATOM 695 CG2 THR A 46 -3.209 15.985 -4.222 1.00 0.00 C ATOM 0 H THR A 46 -3.911 13.564 -5.158 1.00 0.00 H new ATOM 0 HA THR A 46 -5.864 15.500 -6.365 1.00 0.00 H new ATOM 0 HB THR A 46 -5.348 16.045 -3.982 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.559 18.184 -4.449 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.021 16.655 -3.383 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.126 14.951 -3.886 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.476 16.172 -5.007 1.00 0.00 H new ATOM 703 N GLY A 47 -3.847 16.639 -7.678 1.00 0.00 N ATOM 704 CA GLY A 47 -2.839 16.918 -8.739 1.00 0.00 C ATOM 705 C GLY A 47 -2.940 15.857 -9.832 1.00 0.00 C ATOM 706 O GLY A 47 -2.100 14.987 -9.940 1.00 0.00 O ATOM 0 H GLY A 47 -4.529 17.381 -7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.006 17.908 -9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.837 16.920 -8.311 1.00 0.00 H new ATOM 710 N ASP A 48 -3.964 15.911 -10.640 1.00 0.00 N ATOM 711 CA ASP A 48 -4.109 14.887 -11.711 1.00 0.00 C ATOM 712 C ASP A 48 -4.329 13.525 -11.054 1.00 0.00 C ATOM 713 O ASP A 48 -4.172 12.489 -11.669 1.00 0.00 O ATOM 714 CB ASP A 48 -2.834 14.845 -12.555 1.00 0.00 C ATOM 715 CG ASP A 48 -2.371 16.272 -12.858 1.00 0.00 C ATOM 716 OD1 ASP A 48 -3.102 17.193 -12.534 1.00 0.00 O ATOM 717 OD2 ASP A 48 -1.292 16.419 -13.410 1.00 0.00 O ATOM 0 H ASP A 48 -4.701 16.615 -10.605 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.954 15.135 -12.353 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.052 14.303 -12.023 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.019 14.307 -13.485 1.00 0.00 H new ATOM 722 N GLU A 49 -4.680 13.529 -9.797 1.00 0.00 N ATOM 723 CA GLU A 49 -4.904 12.249 -9.072 1.00 0.00 C ATOM 724 C GLU A 49 -3.616 11.427 -9.076 1.00 0.00 C ATOM 725 O GLU A 49 -3.615 10.254 -8.759 1.00 0.00 O ATOM 726 CB GLU A 49 -6.023 11.453 -9.748 1.00 0.00 C ATOM 727 CG GLU A 49 -7.372 11.866 -9.157 1.00 0.00 C ATOM 728 CD GLU A 49 -8.046 12.882 -10.080 1.00 0.00 C ATOM 729 OE1 GLU A 49 -7.998 12.683 -11.283 1.00 0.00 O ATOM 730 OE2 GLU A 49 -8.598 13.843 -9.569 1.00 0.00 O ATOM 0 H GLU A 49 -4.822 14.371 -9.239 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.194 12.467 -8.044 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.014 11.634 -10.823 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.862 10.385 -9.603 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.010 10.991 -9.035 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.230 12.298 -8.166 1.00 0.00 H new ATOM 737 N THR A 50 -2.516 12.035 -9.424 1.00 0.00 N ATOM 738 CA THR A 50 -1.227 11.291 -9.439 1.00 0.00 C ATOM 739 C THR A 50 -0.784 11.043 -8.000 1.00 0.00 C ATOM 740 O THR A 50 -0.257 9.999 -7.677 1.00 0.00 O ATOM 741 CB THR A 50 -0.166 12.115 -10.169 1.00 0.00 C ATOM 742 OG1 THR A 50 0.989 11.315 -10.382 1.00 0.00 O ATOM 743 CG2 THR A 50 0.205 13.336 -9.327 1.00 0.00 C ATOM 0 H THR A 50 -2.455 13.015 -9.699 1.00 0.00 H new ATOM 0 HA THR A 50 -1.355 10.340 -9.955 1.00 0.00 H new ATOM 0 HB THR A 50 -0.561 12.447 -11.129 1.00 0.00 H new ATOM 0 HG1 THR A 50 1.670 11.841 -10.851 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.961 13.922 -9.849 1.00 0.00 H new ATOM 0 HG22 THR A 50 -0.681 13.949 -9.165 1.00 0.00 H new ATOM 0 HG23 THR A 50 0.600 13.008 -8.365 1.00 0.00 H new ATOM 751 N GLN A 51 -1.019 11.982 -7.122 1.00 0.00 N ATOM 752 CA GLN A 51 -0.634 11.773 -5.704 1.00 0.00 C ATOM 753 C GLN A 51 -1.880 11.316 -4.962 1.00 0.00 C ATOM 754 O GLN A 51 -2.978 11.689 -5.318 1.00 0.00 O ATOM 755 CB GLN A 51 -0.121 13.084 -5.103 1.00 0.00 C ATOM 756 CG GLN A 51 1.170 13.499 -5.809 1.00 0.00 C ATOM 757 CD GLN A 51 2.010 14.367 -4.872 1.00 0.00 C ATOM 758 OE1 GLN A 51 3.219 14.257 -4.840 1.00 0.00 O ATOM 759 NE2 GLN A 51 1.413 15.233 -4.099 1.00 0.00 N ATOM 0 H GLN A 51 -1.459 12.879 -7.328 1.00 0.00 H new ATOM 0 HA GLN A 51 0.159 11.030 -5.624 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.874 13.865 -5.211 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.060 12.961 -4.035 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.734 12.615 -6.106 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.937 14.050 -6.720 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.398 15.326 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.962 15.817 -3.468 1.00 0.00 H new ATOM 768 N CYS A 52 -1.755 10.501 -3.956 1.00 0.00 N ATOM 769 CA CYS A 52 -2.991 10.054 -3.268 1.00 0.00 C ATOM 770 C CYS A 52 -2.696 9.547 -1.853 1.00 0.00 C ATOM 771 O CYS A 52 -1.604 9.104 -1.547 1.00 0.00 O ATOM 772 CB CYS A 52 -3.630 8.931 -4.085 1.00 0.00 C ATOM 773 SG CYS A 52 -5.414 8.899 -3.790 1.00 0.00 S ATOM 0 H CYS A 52 -0.877 10.134 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.667 10.905 -3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.430 9.081 -5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.189 7.973 -3.810 1.00 0.00 H new ATOM 778 N TYR A 53 -3.684 9.598 -0.993 1.00 0.00 N ATOM 779 CA TYR A 53 -3.498 9.112 0.402 1.00 0.00 C ATOM 780 C TYR A 53 -4.743 8.321 0.828 1.00 0.00 C ATOM 781 O TYR A 53 -5.838 8.563 0.356 1.00 0.00 O ATOM 782 CB TYR A 53 -3.274 10.312 1.343 1.00 0.00 C ATOM 783 CG TYR A 53 -3.749 9.986 2.747 1.00 0.00 C ATOM 784 CD1 TYR A 53 -2.978 9.164 3.581 1.00 0.00 C ATOM 785 CD2 TYR A 53 -4.967 10.501 3.207 1.00 0.00 C ATOM 786 CE1 TYR A 53 -3.426 8.859 4.874 1.00 0.00 C ATOM 787 CE2 TYR A 53 -5.413 10.197 4.498 1.00 0.00 C ATOM 788 CZ TYR A 53 -4.644 9.377 5.332 1.00 0.00 C ATOM 789 OH TYR A 53 -5.085 9.077 6.604 1.00 0.00 O ATOM 0 H TYR A 53 -4.615 9.958 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.625 8.461 0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -2.216 10.573 1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.810 11.183 0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.039 8.766 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.563 11.133 2.565 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.832 8.225 5.516 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -6.352 10.596 4.852 1.00 0.00 H new ATOM 0 HH TYR A 53 -5.946 9.517 6.764 1.00 0.00 H new ATOM 799 N GLY A 54 -4.580 7.378 1.720 1.00 0.00 N ATOM 800 CA GLY A 54 -5.749 6.575 2.176 1.00 0.00 C ATOM 801 C GLY A 54 -5.272 5.191 2.612 1.00 0.00 C ATOM 802 O GLY A 54 -4.297 5.059 3.325 1.00 0.00 O ATOM 0 H GLY A 54 -3.689 7.131 2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.249 7.077 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.478 6.484 1.371 1.00 0.00 H new ATOM 806 N THR A 55 -5.943 4.157 2.188 1.00 0.00 N ATOM 807 CA THR A 55 -5.512 2.788 2.582 1.00 0.00 C ATOM 808 C THR A 55 -4.919 2.070 1.369 1.00 0.00 C ATOM 809 O THR A 55 -5.501 2.024 0.304 1.00 0.00 O ATOM 810 CB THR A 55 -6.713 1.997 3.116 1.00 0.00 C ATOM 811 OG1 THR A 55 -7.866 2.308 2.347 1.00 0.00 O ATOM 812 CG2 THR A 55 -6.957 2.365 4.578 1.00 0.00 C ATOM 0 H THR A 55 -6.767 4.200 1.589 1.00 0.00 H new ATOM 0 HA THR A 55 -4.757 2.860 3.365 1.00 0.00 H new ATOM 0 HB THR A 55 -6.507 0.929 3.042 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.633 1.801 2.687 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.810 1.803 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.072 2.123 5.167 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.163 3.433 4.655 1.00 0.00 H new ATOM 820 N TRP A 56 -3.762 1.504 1.546 1.00 0.00 N ATOM 821 CA TRP A 56 -3.084 0.767 0.451 1.00 0.00 C ATOM 822 C TRP A 56 -2.587 -0.583 0.979 1.00 0.00 C ATOM 823 O TRP A 56 -1.416 -0.755 1.233 1.00 0.00 O ATOM 824 CB TRP A 56 -1.877 1.573 0.044 1.00 0.00 C ATOM 825 CG TRP A 56 -2.271 2.990 -0.179 1.00 0.00 C ATOM 826 CD1 TRP A 56 -2.617 3.865 0.790 1.00 0.00 C ATOM 827 CD2 TRP A 56 -2.365 3.707 -1.438 1.00 0.00 C ATOM 828 NE1 TRP A 56 -2.921 5.080 0.205 1.00 0.00 N ATOM 829 CE2 TRP A 56 -2.781 5.032 -1.172 1.00 0.00 C ATOM 830 CE3 TRP A 56 -2.131 3.334 -2.772 1.00 0.00 C ATOM 831 CZ2 TRP A 56 -2.960 5.959 -2.201 1.00 0.00 C ATOM 832 CZ3 TRP A 56 -2.309 4.261 -3.809 1.00 0.00 C ATOM 833 CH2 TRP A 56 -2.723 5.570 -3.526 1.00 0.00 C ATOM 0 H TRP A 56 -3.246 1.522 2.426 1.00 0.00 H new ATOM 0 HA TRP A 56 -3.769 0.613 -0.382 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.112 1.516 0.818 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.442 1.159 -0.866 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -2.651 3.651 1.848 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -3.212 5.909 0.723 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -1.812 2.328 -3.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -3.278 6.967 -1.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -2.126 3.965 -4.831 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -2.859 6.279 -4.329 1.00 0.00 H new ATOM 844 N VAL A 57 -3.441 -1.532 1.197 1.00 0.00 N ATOM 845 CA VAL A 57 -2.944 -2.829 1.755 1.00 0.00 C ATOM 846 C VAL A 57 -1.698 -3.288 0.981 1.00 0.00 C ATOM 847 O VAL A 57 -1.710 -3.324 -0.233 1.00 0.00 O ATOM 848 CB VAL A 57 -4.033 -3.901 1.637 1.00 0.00 C ATOM 849 CG1 VAL A 57 -3.770 -5.006 2.661 1.00 0.00 C ATOM 850 CG2 VAL A 57 -5.405 -3.279 1.904 1.00 0.00 C ATOM 0 H VAL A 57 -4.444 -1.479 1.020 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.689 -2.684 2.805 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.017 -4.320 0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.543 -5.770 2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.795 -5.455 2.470 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.784 -4.582 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.175 -4.046 1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -5.424 -2.856 2.909 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.595 -2.491 1.175 1.00 0.00 H new ATOM 860 N PRO A 58 -0.661 -3.650 1.710 1.00 0.00 N ATOM 861 CA PRO A 58 0.591 -4.135 1.107 1.00 0.00 C ATOM 862 C PRO A 58 0.369 -5.543 0.549 1.00 0.00 C ATOM 863 O PRO A 58 -0.403 -6.313 1.084 1.00 0.00 O ATOM 864 CB PRO A 58 1.597 -4.105 2.268 1.00 0.00 C ATOM 865 CG PRO A 58 0.766 -4.107 3.572 1.00 0.00 C ATOM 866 CD PRO A 58 -0.649 -3.621 3.190 1.00 0.00 C ATOM 0 HA PRO A 58 0.948 -3.537 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 58 2.259 -4.970 2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 58 2.228 -3.218 2.212 1.00 0.00 H new ATOM 0 HG2 PRO A 58 0.729 -5.106 4.007 1.00 0.00 H new ATOM 0 HG3 PRO A 58 1.213 -3.451 4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.418 -4.271 3.606 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -0.840 -2.617 3.569 1.00 0.00 H new ATOM 874 N ILE A 59 1.001 -5.873 -0.545 1.00 0.00 N ATOM 875 CA ILE A 59 0.772 -7.214 -1.146 1.00 0.00 C ATOM 876 C ILE A 59 2.000 -7.705 -1.905 1.00 0.00 C ATOM 877 O ILE A 59 2.256 -8.891 -1.964 1.00 0.00 O ATOM 878 CB ILE A 59 -0.391 -7.135 -2.138 1.00 0.00 C ATOM 879 CG1 ILE A 59 -0.161 -5.982 -3.131 1.00 0.00 C ATOM 880 CG2 ILE A 59 -1.704 -6.921 -1.382 1.00 0.00 C ATOM 881 CD1 ILE A 59 -0.562 -4.635 -2.516 1.00 0.00 C ATOM 0 H ILE A 59 1.661 -5.276 -1.044 1.00 0.00 H new ATOM 0 HA ILE A 59 0.553 -7.906 -0.333 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.448 -8.071 -2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.889 -5.954 -3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -0.740 -6.158 -4.038 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.528 -6.865 -2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.870 -7.753 -0.698 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -1.650 -5.991 -0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.389 -3.839 -3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.618 -4.658 -2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.036 -4.450 -1.623 1.00 0.00 H new ATOM 893 N GLY A 60 2.744 -6.835 -2.530 1.00 0.00 N ATOM 894 CA GLY A 60 3.909 -7.341 -3.312 1.00 0.00 C ATOM 895 C GLY A 60 5.169 -6.530 -3.038 1.00 0.00 C ATOM 896 O GLY A 60 5.353 -5.977 -1.976 1.00 0.00 O ATOM 0 H GLY A 60 2.604 -5.825 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 60 4.088 -8.387 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.677 -7.303 -4.376 1.00 0.00 H new ATOM 900 N LEU A 61 6.045 -6.479 -4.002 1.00 0.00 N ATOM 901 CA LEU A 61 7.314 -5.722 -3.831 1.00 0.00 C ATOM 902 C LEU A 61 7.215 -4.382 -4.564 1.00 0.00 C ATOM 903 O LEU A 61 7.824 -3.410 -4.171 1.00 0.00 O ATOM 904 CB LEU A 61 8.475 -6.537 -4.407 1.00 0.00 C ATOM 905 CG LEU A 61 8.333 -8.002 -3.987 1.00 0.00 C ATOM 906 CD1 LEU A 61 9.090 -8.894 -4.973 1.00 0.00 C ATOM 907 CD2 LEU A 61 8.917 -8.186 -2.583 1.00 0.00 C ATOM 0 H LEU A 61 5.934 -6.934 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 61 7.488 -5.541 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.483 -6.459 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.425 -6.137 -4.052 1.00 0.00 H new ATOM 0 HG LEU A 61 7.279 -8.278 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.988 -9.937 -4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.677 -8.763 -5.973 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.145 -8.619 -4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.817 -9.229 -2.281 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.971 -7.909 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.379 -7.551 -1.879 1.00 0.00 H new ATOM 919 N ALA A 62 6.453 -4.308 -5.625 1.00 0.00 N ATOM 920 CA ALA A 62 6.342 -3.006 -6.347 1.00 0.00 C ATOM 921 C ALA A 62 5.675 -3.181 -7.722 1.00 0.00 C ATOM 922 O ALA A 62 6.198 -2.729 -8.718 1.00 0.00 O ATOM 923 CB ALA A 62 7.742 -2.417 -6.533 1.00 0.00 C ATOM 0 H ALA A 62 5.912 -5.078 -6.017 1.00 0.00 H new ATOM 0 HA ALA A 62 5.722 -2.335 -5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.669 -1.466 -7.060 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.202 -2.258 -5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 62 8.353 -3.108 -7.114 1.00 0.00 H new ATOM 929 N ILE A 63 4.505 -3.785 -7.778 1.00 0.00 N ATOM 930 CA ILE A 63 3.792 -3.934 -9.094 1.00 0.00 C ATOM 931 C ILE A 63 2.692 -5.025 -9.053 1.00 0.00 C ATOM 932 O ILE A 63 1.635 -4.820 -9.618 1.00 0.00 O ATOM 933 CB ILE A 63 4.808 -4.218 -10.230 1.00 0.00 C ATOM 934 CG1 ILE A 63 4.930 -2.968 -11.118 1.00 0.00 C ATOM 935 CG2 ILE A 63 4.366 -5.402 -11.104 1.00 0.00 C ATOM 936 CD1 ILE A 63 3.536 -2.488 -11.545 1.00 0.00 C ATOM 0 H ILE A 63 4.016 -4.179 -6.974 1.00 0.00 H new ATOM 0 HA ILE A 63 3.289 -2.989 -9.296 1.00 0.00 H new ATOM 0 HB ILE A 63 5.765 -4.468 -9.772 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.446 -2.176 -10.576 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.531 -3.195 -11.999 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.103 -5.570 -11.889 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.281 -6.297 -10.488 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.399 -5.180 -11.556 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.633 -1.603 -12.173 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.035 -3.278 -12.105 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.949 -2.242 -10.660 1.00 0.00 H new ATOM 948 N PRO A 64 2.951 -6.157 -8.430 1.00 0.00 N ATOM 949 CA PRO A 64 1.960 -7.255 -8.383 1.00 0.00 C ATOM 950 C PRO A 64 0.757 -6.923 -7.494 1.00 0.00 C ATOM 951 O PRO A 64 0.859 -6.222 -6.506 1.00 0.00 O ATOM 952 CB PRO A 64 2.753 -8.452 -7.853 1.00 0.00 C ATOM 953 CG PRO A 64 3.998 -7.875 -7.147 1.00 0.00 C ATOM 954 CD PRO A 64 4.212 -6.456 -7.714 1.00 0.00 C ATOM 0 HA PRO A 64 1.520 -7.448 -9.361 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.151 -9.040 -7.160 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.042 -9.117 -8.667 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.850 -7.842 -6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.872 -8.501 -7.330 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.400 -5.734 -6.919 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.070 -6.421 -8.386 1.00 0.00 H new ATOM 962 N GLU A 65 -0.393 -7.430 -7.867 1.00 0.00 N ATOM 963 CA GLU A 65 -1.645 -7.169 -7.097 1.00 0.00 C ATOM 964 C GLU A 65 -1.610 -7.911 -5.757 1.00 0.00 C ATOM 965 O GLU A 65 -0.568 -8.106 -5.166 1.00 0.00 O ATOM 966 CB GLU A 65 -2.850 -7.657 -7.917 1.00 0.00 C ATOM 967 CG GLU A 65 -2.931 -9.186 -7.853 1.00 0.00 C ATOM 968 CD GLU A 65 -3.421 -9.732 -9.195 1.00 0.00 C ATOM 969 OE1 GLU A 65 -2.788 -9.444 -10.197 1.00 0.00 O ATOM 970 OE2 GLU A 65 -4.422 -10.429 -9.199 1.00 0.00 O ATOM 0 H GLU A 65 -0.517 -8.024 -8.687 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.730 -6.099 -6.906 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.769 -7.218 -7.529 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.754 -7.331 -8.953 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.952 -9.602 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.609 -9.491 -7.056 1.00 0.00 H new