USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 43 GLN : amide:sc= -1.1 X(o=-1.1,f=-1.2) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.0629 X(o=-0.063,f=-0.063) USER MOD Single : A 1 ASN N :NH3+ -169:sc= 0 (180deg=-0.0857) USER MOD Single : A 2 SER OG : rot 36:sc= 0.407 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -22:sc= -0.633 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.8) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HE2:sc= -8.99! K(o=-9!,f=-2.7) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 32 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.2) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.541 USER MOD Single : A 38 SER OG : rot 180:sc= -0.314 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.363 12.485 -0.505 1.00 0.00 N ATOM 2 CA ASN A 1 -7.510 11.616 -0.706 1.00 0.00 C ATOM 3 C ASN A 1 -7.064 10.352 -1.444 1.00 0.00 C ATOM 4 O ASN A 1 -6.421 10.434 -2.490 1.00 0.00 O ATOM 5 CB ASN A 1 -8.582 12.305 -1.553 1.00 0.00 C ATOM 6 CG ASN A 1 -9.065 13.594 -0.885 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.668 14.692 -1.237 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.939 13.399 0.099 1.00 0.00 N ATOM 0 H1 ASN A 1 -6.618 13.250 0.152 1.00 0.00 H new ATOM 0 H2 ASN A 1 -5.576 11.934 -0.107 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.073 12.894 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.925 11.374 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.180 12.532 -2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.425 11.629 -1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -10.319 14.196 0.609 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.229 12.452 0.343 1.00 0.00 H new ATOM 16 N SER A 2 -7.422 9.213 -0.871 1.00 0.00 N ATOM 17 CA SER A 2 -7.063 7.934 -1.460 1.00 0.00 C ATOM 18 C SER A 2 -8.063 7.564 -2.556 1.00 0.00 C ATOM 19 O SER A 2 -9.228 7.289 -2.273 1.00 0.00 O ATOM 20 CB SER A 2 -7.010 6.834 -0.397 1.00 0.00 C ATOM 21 OG SER A 2 -8.235 6.728 0.324 1.00 0.00 O ATOM 0 H SER A 2 -7.957 9.149 -0.005 1.00 0.00 H new ATOM 0 HA SER A 2 -6.070 8.026 -1.899 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.786 5.880 -0.874 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.197 7.041 0.299 1.00 0.00 H new ATOM 0 HG SER A 2 -8.986 6.910 -0.279 1.00 0.00 H new ATOM 27 N TYR A 3 -7.571 7.568 -3.787 1.00 0.00 N ATOM 28 CA TYR A 3 -8.407 7.234 -4.928 1.00 0.00 C ATOM 29 C TYR A 3 -7.961 5.918 -5.568 1.00 0.00 C ATOM 30 O TYR A 3 -6.767 5.684 -5.748 1.00 0.00 O ATOM 31 CB TYR A 3 -8.215 8.368 -5.938 1.00 0.00 C ATOM 32 CG TYR A 3 -8.704 8.035 -7.348 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.038 8.185 -7.669 1.00 0.00 C ATOM 34 CD2 TYR A 3 -7.812 7.583 -8.298 1.00 0.00 C ATOM 35 CE1 TYR A 3 -10.498 7.872 -8.997 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.272 7.269 -9.626 1.00 0.00 C ATOM 37 CZ TYR A 3 -9.593 7.429 -9.910 1.00 0.00 C ATOM 38 OH TYR A 3 -10.027 7.133 -11.165 1.00 0.00 O ATOM 0 H TYR A 3 -6.604 7.797 -4.019 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.446 7.118 -4.621 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.743 9.252 -5.581 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.157 8.625 -5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.737 8.537 -6.924 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.769 7.465 -8.046 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.539 7.987 -9.262 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.584 6.915 -10.379 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.271 6.830 -11.710 1.00 0.00 H new ATOM 48 N PRO A 4 -8.907 5.037 -5.920 1.00 0.00 N ATOM 49 CA PRO A 4 -8.560 3.790 -6.604 1.00 0.00 C ATOM 50 C PRO A 4 -8.058 4.027 -8.018 1.00 0.00 C ATOM 51 O PRO A 4 -8.830 4.398 -8.902 1.00 0.00 O ATOM 52 CB PRO A 4 -9.867 2.994 -6.593 1.00 0.00 C ATOM 53 CG PRO A 4 -10.930 4.055 -6.554 1.00 0.00 C ATOM 54 CD PRO A 4 -10.362 5.153 -5.702 1.00 0.00 C ATOM 0 HA PRO A 4 -7.741 3.265 -6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.961 2.366 -7.479 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.927 2.335 -5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.163 4.415 -7.556 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.857 3.668 -6.131 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.737 6.131 -6.004 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.623 5.022 -4.652 1.00 0.00 H new ATOM 62 N GLY A 5 -6.763 3.806 -8.197 1.00 0.00 N ATOM 63 CA GLY A 5 -6.136 4.033 -9.488 1.00 0.00 C ATOM 64 C GLY A 5 -4.909 3.138 -9.667 1.00 0.00 C ATOM 65 O GLY A 5 -4.063 3.054 -8.778 1.00 0.00 O ATOM 0 H GLY A 5 -6.131 3.472 -7.469 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.854 3.836 -10.284 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.843 5.079 -9.575 1.00 0.00 H new ATOM 69 N CYS A 6 -4.851 2.492 -10.822 1.00 0.00 N ATOM 70 CA CYS A 6 -3.755 1.586 -11.119 1.00 0.00 C ATOM 71 C CYS A 6 -3.534 1.578 -12.633 1.00 0.00 C ATOM 72 O CYS A 6 -3.936 0.639 -13.318 1.00 0.00 O ATOM 73 CB CYS A 6 -4.018 0.181 -10.573 1.00 0.00 C ATOM 74 SG CYS A 6 -4.711 0.132 -8.880 1.00 0.00 S ATOM 0 H CYS A 6 -5.546 2.578 -11.564 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.849 1.933 -10.623 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.704 -0.332 -11.246 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.083 -0.379 -10.584 1.00 0.00 H new ATOM 79 N PRO A 7 -2.892 2.620 -13.180 1.00 0.00 N ATOM 80 CA PRO A 7 -2.650 2.683 -14.624 1.00 0.00 C ATOM 81 C PRO A 7 -1.644 1.641 -15.086 1.00 0.00 C ATOM 82 O PRO A 7 -1.183 0.823 -14.291 1.00 0.00 O ATOM 83 CB PRO A 7 -2.134 4.106 -14.843 1.00 0.00 C ATOM 84 CG PRO A 7 -1.498 4.461 -13.529 1.00 0.00 C ATOM 85 CD PRO A 7 -2.354 3.804 -12.485 1.00 0.00 C ATOM 0 HA PRO A 7 -3.547 2.466 -15.203 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.415 4.150 -15.661 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.944 4.791 -15.094 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.470 4.101 -13.479 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.464 5.541 -13.387 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.773 3.525 -11.606 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.150 4.466 -12.143 1.00 0.00 H new ATOM 93 N SER A 8 -1.327 1.700 -16.371 1.00 0.00 N ATOM 94 CA SER A 8 -0.395 0.752 -16.955 1.00 0.00 C ATOM 95 C SER A 8 1.044 1.202 -16.694 1.00 0.00 C ATOM 96 O SER A 8 1.992 0.537 -17.107 1.00 0.00 O ATOM 97 CB SER A 8 -0.637 0.597 -18.459 1.00 0.00 C ATOM 98 OG SER A 8 -0.513 1.838 -19.149 1.00 0.00 O ATOM 0 H SER A 8 -1.699 2.390 -17.024 1.00 0.00 H new ATOM 0 HA SER A 8 -0.556 -0.218 -16.485 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.075 -0.119 -18.869 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.633 0.187 -18.626 1.00 0.00 H new ATOM 0 HG SER A 8 -0.673 1.698 -20.106 1.00 0.00 H new ATOM 104 N SER A 9 1.161 2.330 -16.007 1.00 0.00 N ATOM 105 CA SER A 9 2.468 2.879 -15.690 1.00 0.00 C ATOM 106 C SER A 9 3.348 1.804 -15.052 1.00 0.00 C ATOM 107 O SER A 9 4.444 1.525 -15.537 1.00 0.00 O ATOM 108 CB SER A 9 2.346 4.087 -14.757 1.00 0.00 C ATOM 109 OG SER A 9 1.659 5.172 -15.376 1.00 0.00 O ATOM 0 H SER A 9 0.373 2.877 -15.662 1.00 0.00 H new ATOM 0 HA SER A 9 2.931 3.214 -16.618 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.817 3.793 -13.850 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.341 4.413 -14.454 1.00 0.00 H new ATOM 0 HG SER A 9 1.600 5.923 -14.749 1.00 0.00 H new ATOM 115 N TYR A 10 2.837 1.227 -13.974 1.00 0.00 N ATOM 116 CA TYR A 10 3.559 0.183 -13.270 1.00 0.00 C ATOM 117 C TYR A 10 2.764 -1.124 -13.261 1.00 0.00 C ATOM 118 O TYR A 10 3.320 -2.195 -13.499 1.00 0.00 O ATOM 119 CB TYR A 10 3.720 0.678 -11.831 1.00 0.00 C ATOM 120 CG TYR A 10 2.441 1.260 -11.226 1.00 0.00 C ATOM 121 CD1 TYR A 10 2.156 2.602 -11.375 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.572 0.443 -10.533 1.00 0.00 C ATOM 123 CE1 TYR A 10 0.952 3.150 -10.806 1.00 0.00 C ATOM 124 CE2 TYR A 10 0.368 0.991 -9.964 1.00 0.00 C ATOM 125 CZ TYR A 10 0.117 2.317 -10.129 1.00 0.00 C ATOM 126 OH TYR A 10 -1.020 2.834 -9.592 1.00 0.00 O ATOM 0 H TYR A 10 1.930 1.464 -13.571 1.00 0.00 H new ATOM 0 HA TYR A 10 4.516 -0.015 -13.754 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.060 -0.150 -11.209 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.501 1.438 -11.804 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.836 3.241 -11.918 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.795 -0.607 -10.417 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.717 4.199 -10.914 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.320 0.363 -9.418 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.916 3.802 -9.476 1.00 0.00 H new ATOM 136 N ASP A 11 1.475 -0.993 -12.982 1.00 0.00 N ATOM 137 CA ASP A 11 0.599 -2.151 -12.932 1.00 0.00 C ATOM 138 C ASP A 11 1.262 -3.251 -12.101 1.00 0.00 C ATOM 139 O ASP A 11 1.851 -4.180 -12.651 1.00 0.00 O ATOM 140 CB ASP A 11 0.342 -2.708 -14.333 1.00 0.00 C ATOM 141 CG ASP A 11 -0.599 -3.912 -14.388 1.00 0.00 C ATOM 142 OD1 ASP A 11 -1.464 -4.088 -13.516 1.00 0.00 O ATOM 143 OD2 ASP A 11 -0.416 -4.702 -15.393 1.00 0.00 O ATOM 0 H ASP A 11 1.017 -0.103 -12.788 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.347 -1.839 -12.489 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.073 -1.913 -14.953 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.297 -2.992 -14.775 1.00 0.00 H new ATOM 149 N GLY A 12 1.141 -3.111 -10.788 1.00 0.00 N ATOM 150 CA GLY A 12 1.741 -4.069 -9.875 1.00 0.00 C ATOM 151 C GLY A 12 2.620 -3.364 -8.840 1.00 0.00 C ATOM 152 O GLY A 12 3.784 -3.719 -8.663 1.00 0.00 O ATOM 0 H GLY A 12 0.636 -2.349 -10.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.958 -4.633 -9.368 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.339 -4.787 -10.437 1.00 0.00 H new ATOM 156 N TYR A 13 2.029 -2.376 -8.183 1.00 0.00 N ATOM 157 CA TYR A 13 2.747 -1.608 -7.182 1.00 0.00 C ATOM 158 C TYR A 13 2.701 -2.303 -5.820 1.00 0.00 C ATOM 159 O TYR A 13 3.283 -1.819 -4.851 1.00 0.00 O ATOM 160 CB TYR A 13 2.023 -0.264 -7.080 1.00 0.00 C ATOM 161 CG TYR A 13 2.937 0.911 -6.729 1.00 0.00 C ATOM 162 CD1 TYR A 13 3.867 1.360 -7.644 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.831 1.523 -5.496 1.00 0.00 C ATOM 164 CE1 TYR A 13 4.727 2.466 -7.313 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.692 2.629 -5.165 1.00 0.00 C ATOM 166 CZ TYR A 13 4.597 3.046 -6.090 1.00 0.00 C ATOM 167 OH TYR A 13 5.410 4.091 -5.777 1.00 0.00 O ATOM 0 H TYR A 13 1.060 -2.090 -8.325 1.00 0.00 H new ATOM 0 HA TYR A 13 3.794 -1.498 -7.463 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.530 -0.056 -8.029 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.241 -0.341 -6.325 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.950 0.882 -8.609 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.103 1.172 -4.780 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.459 2.827 -8.020 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.620 3.116 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 13 5.204 4.406 -4.872 1.00 0.00 H new ATOM 177 N CYS A 14 2.001 -3.428 -5.790 1.00 0.00 N ATOM 178 CA CYS A 14 1.871 -4.195 -4.563 1.00 0.00 C ATOM 179 C CYS A 14 2.551 -5.550 -4.769 1.00 0.00 C ATOM 180 O CYS A 14 2.161 -6.317 -5.648 1.00 0.00 O ATOM 181 CB CYS A 14 0.406 -4.350 -4.145 1.00 0.00 C ATOM 182 SG CYS A 14 -0.636 -2.875 -4.440 1.00 0.00 S ATOM 0 H CYS A 14 1.518 -3.826 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 14 2.360 -3.664 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.024 -5.195 -4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.370 -4.597 -3.084 1.00 0.00 H new ATOM 187 N LEU A 15 3.556 -5.804 -3.943 1.00 0.00 N ATOM 188 CA LEU A 15 4.283 -7.059 -4.013 1.00 0.00 C ATOM 189 C LEU A 15 3.733 -8.022 -2.959 1.00 0.00 C ATOM 190 O LEU A 15 3.168 -7.591 -1.955 1.00 0.00 O ATOM 191 CB LEU A 15 5.789 -6.814 -3.895 1.00 0.00 C ATOM 192 CG LEU A 15 6.318 -5.554 -4.582 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.794 -5.326 -4.249 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.075 -5.609 -6.092 1.00 0.00 C ATOM 0 H LEU A 15 3.883 -5.161 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 15 4.135 -7.530 -4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.047 -6.763 -2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.311 -7.676 -4.309 1.00 0.00 H new ATOM 0 HG LEU A 15 5.764 -4.698 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.145 -4.424 -4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.910 -5.211 -3.171 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.380 -6.180 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.461 -4.701 -6.556 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.586 -6.476 -6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.005 -5.689 -6.286 1.00 0.00 H new ATOM 206 N ASN A 16 3.917 -9.307 -3.223 1.00 0.00 N ATOM 207 CA ASN A 16 3.381 -10.335 -2.348 1.00 0.00 C ATOM 208 C ASN A 16 1.876 -10.468 -2.587 1.00 0.00 C ATOM 209 O ASN A 16 1.384 -11.556 -2.884 1.00 0.00 O ATOM 210 CB ASN A 16 3.597 -9.975 -0.878 1.00 0.00 C ATOM 211 CG ASN A 16 5.004 -9.419 -0.649 1.00 0.00 C ATOM 212 OD1 ASN A 16 5.941 -9.715 -1.373 1.00 0.00 O ATOM 213 ND2 ASN A 16 5.100 -8.600 0.393 1.00 0.00 N ATOM 0 H ASN A 16 4.430 -9.660 -4.031 1.00 0.00 H new ATOM 0 HA ASN A 16 3.898 -11.269 -2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.856 -9.238 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.446 -10.859 -0.258 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.998 -8.177 0.628 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.276 -8.394 0.958 1.00 0.00 H new ATOM 220 N GLY A 17 1.186 -9.346 -2.447 1.00 0.00 N ATOM 221 CA GLY A 17 -0.246 -9.311 -2.694 1.00 0.00 C ATOM 222 C GLY A 17 -0.796 -7.893 -2.532 1.00 0.00 C ATOM 223 O GLY A 17 -0.920 -7.157 -3.510 1.00 0.00 O ATOM 0 H GLY A 17 1.592 -8.454 -2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.454 -9.673 -3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.754 -9.983 -2.003 1.00 0.00 H new ATOM 227 N GLY A 18 -1.111 -7.553 -1.291 1.00 0.00 N ATOM 228 CA GLY A 18 -1.648 -6.236 -0.990 1.00 0.00 C ATOM 229 C GLY A 18 -2.745 -5.851 -1.985 1.00 0.00 C ATOM 230 O GLY A 18 -3.269 -6.705 -2.699 1.00 0.00 O ATOM 0 H GLY A 18 -1.005 -8.166 -0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.051 -6.226 0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.847 -5.497 -1.022 1.00 0.00 H new ATOM 234 N VAL A 19 -3.060 -4.564 -2.000 1.00 0.00 N ATOM 235 CA VAL A 19 -4.020 -4.040 -2.958 1.00 0.00 C ATOM 236 C VAL A 19 -3.571 -2.651 -3.414 1.00 0.00 C ATOM 237 O VAL A 19 -3.064 -1.865 -2.615 1.00 0.00 O ATOM 238 CB VAL A 19 -5.423 -4.045 -2.348 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.404 -3.265 -3.224 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.914 -5.475 -2.111 1.00 0.00 C ATOM 0 H VAL A 19 -2.668 -3.869 -1.365 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.063 -4.675 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.369 -3.546 -1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.394 -3.284 -2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.067 -2.233 -3.317 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.451 -3.722 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.913 -5.449 -1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.944 -6.011 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.235 -5.984 -1.428 1.00 0.00 H new ATOM 250 N CYS A 20 -3.774 -2.390 -4.697 1.00 0.00 N ATOM 251 CA CYS A 20 -3.298 -1.154 -5.295 1.00 0.00 C ATOM 252 C CYS A 20 -4.279 -0.036 -4.932 1.00 0.00 C ATOM 253 O CYS A 20 -5.492 -0.230 -4.985 1.00 0.00 O ATOM 254 CB CYS A 20 -3.120 -1.289 -6.808 1.00 0.00 C ATOM 255 SG CYS A 20 -3.004 0.299 -7.712 1.00 0.00 S ATOM 0 H CYS A 20 -4.262 -3.014 -5.340 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.311 -0.912 -4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.218 -1.869 -7.003 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.958 -1.859 -7.209 1.00 0.00 H new ATOM 260 N MET A 21 -3.716 1.107 -4.572 1.00 0.00 N ATOM 261 CA MET A 21 -4.525 2.272 -4.256 1.00 0.00 C ATOM 262 C MET A 21 -3.725 3.563 -4.445 1.00 0.00 C ATOM 263 O MET A 21 -2.602 3.679 -3.954 1.00 0.00 O ATOM 264 CB MET A 21 -5.010 2.180 -2.808 1.00 0.00 C ATOM 265 CG MET A 21 -6.537 2.187 -2.740 1.00 0.00 C ATOM 266 SD MET A 21 -7.153 3.840 -3.018 1.00 0.00 S ATOM 267 CE MET A 21 -8.867 3.611 -2.575 1.00 0.00 C ATOM 0 H MET A 21 -2.710 1.252 -4.492 1.00 0.00 H new ATOM 0 HA MET A 21 -5.378 2.293 -4.934 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.626 1.269 -2.349 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.613 3.017 -2.234 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.946 1.507 -3.488 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.868 1.826 -1.766 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.402 4.553 -2.692 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.313 2.857 -3.224 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.934 3.282 -1.538 1.00 0.00 H new ATOM 277 N HIS A 22 -4.333 4.499 -5.158 1.00 0.00 N ATOM 278 CA HIS A 22 -3.656 5.739 -5.499 1.00 0.00 C ATOM 279 C HIS A 22 -3.970 6.802 -4.444 1.00 0.00 C ATOM 280 O HIS A 22 -4.966 6.698 -3.730 1.00 0.00 O ATOM 281 CB HIS A 22 -4.019 6.185 -6.917 1.00 0.00 C ATOM 282 CG HIS A 22 -3.270 7.409 -7.385 1.00 0.00 C ATOM 283 ND1 HIS A 22 -3.904 8.510 -7.936 1.00 0.00 N ATOM 284 CD2 HIS A 22 -1.937 7.696 -7.380 1.00 0.00 C ATOM 285 CE1 HIS A 22 -2.983 9.411 -8.245 1.00 0.00 C ATOM 286 NE2 HIS A 22 -1.765 8.905 -7.900 1.00 0.00 N ATOM 0 H HIS A 22 -5.288 4.424 -5.509 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.577 5.581 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.821 5.365 -7.607 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.089 6.387 -6.961 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.909 8.610 -8.080 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.153 7.049 -7.015 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.165 10.377 -8.692 1.00 0.00 H new ATOM 294 N ILE A 23 -3.101 7.801 -4.379 1.00 0.00 N ATOM 295 CA ILE A 23 -3.323 8.928 -3.491 1.00 0.00 C ATOM 296 C ILE A 23 -3.352 10.219 -4.310 1.00 0.00 C ATOM 297 O ILE A 23 -2.850 10.259 -5.432 1.00 0.00 O ATOM 298 CB ILE A 23 -2.285 8.936 -2.366 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.463 7.646 -2.370 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.946 9.191 -1.011 1.00 0.00 C ATOM 301 CD1 ILE A 23 -0.316 7.724 -1.361 1.00 0.00 C ATOM 0 H ILE A 23 -2.242 7.852 -4.927 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.292 8.841 -2.999 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.593 9.759 -2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.107 6.800 -2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.063 7.469 -3.368 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.186 9.191 -0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.450 10.158 -1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.674 8.406 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.253 6.794 -1.384 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.339 8.556 -1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.721 7.877 -0.361 1.00 0.00 H new ATOM 313 N GLU A 24 -3.945 11.246 -3.718 1.00 0.00 N ATOM 314 CA GLU A 24 -4.059 12.531 -4.384 1.00 0.00 C ATOM 315 C GLU A 24 -3.356 13.617 -3.566 1.00 0.00 C ATOM 316 O GLU A 24 -2.906 13.364 -2.449 1.00 0.00 O ATOM 317 CB GLU A 24 -5.525 12.894 -4.631 1.00 0.00 C ATOM 318 CG GLU A 24 -6.170 11.921 -5.620 1.00 0.00 C ATOM 319 CD GLU A 24 -5.860 12.320 -7.064 1.00 0.00 C ATOM 320 OE1 GLU A 24 -4.768 12.022 -7.569 1.00 0.00 O ATOM 321 OE2 GLU A 24 -6.803 12.962 -7.666 1.00 0.00 O ATOM 0 H GLU A 24 -4.352 11.213 -2.783 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.569 12.459 -5.355 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.072 12.876 -3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.592 13.910 -5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.806 10.911 -5.432 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.249 11.904 -5.467 1.00 0.00 H new ATOM 329 N SER A 25 -3.285 14.803 -4.153 1.00 0.00 N ATOM 330 CA SER A 25 -2.630 15.923 -3.501 1.00 0.00 C ATOM 331 C SER A 25 -1.136 15.920 -3.830 1.00 0.00 C ATOM 332 O SER A 25 -0.538 16.978 -4.021 1.00 0.00 O ATOM 333 CB SER A 25 -2.840 15.877 -1.985 1.00 0.00 C ATOM 334 OG SER A 25 -2.742 17.170 -1.394 1.00 0.00 O ATOM 0 H SER A 25 -3.671 15.012 -5.074 1.00 0.00 H new ATOM 0 HA SER A 25 -3.076 16.845 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.820 15.452 -1.767 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.099 15.216 -1.536 1.00 0.00 H new ATOM 0 HG SER A 25 -2.883 17.099 -0.427 1.00 0.00 H new ATOM 340 N LEU A 26 -0.577 14.721 -3.885 1.00 0.00 N ATOM 341 CA LEU A 26 0.814 14.561 -4.272 1.00 0.00 C ATOM 342 C LEU A 26 0.897 13.642 -5.493 1.00 0.00 C ATOM 343 O LEU A 26 1.989 13.328 -5.965 1.00 0.00 O ATOM 344 CB LEU A 26 1.649 14.080 -3.083 1.00 0.00 C ATOM 345 CG LEU A 26 2.373 15.170 -2.289 1.00 0.00 C ATOM 346 CD1 LEU A 26 2.709 14.686 -0.876 1.00 0.00 C ATOM 347 CD2 LEU A 26 3.614 15.661 -3.037 1.00 0.00 C ATOM 0 H LEU A 26 -1.062 13.850 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 26 1.241 15.520 -4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.995 13.535 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.391 13.370 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 26 1.701 16.022 -2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.223 15.479 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.789 14.425 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.354 13.810 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.110 16.435 -2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.299 14.828 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.318 16.071 -4.003 1.00 0.00 H new ATOM 359 N ASP A 27 -0.271 13.237 -5.969 1.00 0.00 N ATOM 360 CA ASP A 27 -0.343 12.329 -7.102 1.00 0.00 C ATOM 361 C ASP A 27 0.554 11.119 -6.838 1.00 0.00 C ATOM 362 O ASP A 27 1.142 10.564 -7.765 1.00 0.00 O ATOM 363 CB ASP A 27 0.144 13.009 -8.383 1.00 0.00 C ATOM 364 CG ASP A 27 -0.402 12.410 -9.680 1.00 0.00 C ATOM 365 OD1 ASP A 27 -1.614 12.446 -9.939 1.00 0.00 O ATOM 366 OD2 ASP A 27 0.485 11.883 -10.454 1.00 0.00 O ATOM 0 H ASP A 27 -1.175 13.521 -5.591 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.383 12.026 -7.227 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.130 14.063 -8.344 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.233 12.963 -8.409 1.00 0.00 H new ATOM 372 N SER A 28 0.630 10.744 -5.569 1.00 0.00 N ATOM 373 CA SER A 28 1.442 9.606 -5.173 1.00 0.00 C ATOM 374 C SER A 28 0.618 8.321 -5.257 1.00 0.00 C ATOM 375 O SER A 28 -0.611 8.368 -5.286 1.00 0.00 O ATOM 376 CB SER A 28 1.995 9.791 -3.758 1.00 0.00 C ATOM 377 OG SER A 28 3.122 8.956 -3.513 1.00 0.00 O ATOM 0 H SER A 28 0.143 11.208 -4.802 1.00 0.00 H new ATOM 0 HA SER A 28 2.287 9.533 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.278 10.834 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.214 9.568 -3.031 1.00 0.00 H new ATOM 0 HG SER A 28 3.447 9.104 -2.600 1.00 0.00 H new ATOM 383 N TYR A 29 1.328 7.202 -5.294 1.00 0.00 N ATOM 384 CA TYR A 29 0.676 5.903 -5.301 1.00 0.00 C ATOM 385 C TYR A 29 1.057 5.092 -4.061 1.00 0.00 C ATOM 386 O TYR A 29 2.148 5.258 -3.517 1.00 0.00 O ATOM 387 CB TYR A 29 1.191 5.181 -6.547 1.00 0.00 C ATOM 388 CG TYR A 29 0.602 5.703 -7.858 1.00 0.00 C ATOM 389 CD1 TYR A 29 -0.583 5.186 -8.338 1.00 0.00 C ATOM 390 CD2 TYR A 29 1.257 6.694 -8.562 1.00 0.00 C ATOM 391 CE1 TYR A 29 -1.138 5.678 -9.572 1.00 0.00 C ATOM 392 CE2 TYR A 29 0.702 7.187 -9.796 1.00 0.00 C ATOM 393 CZ TYR A 29 -0.468 6.654 -10.240 1.00 0.00 C ATOM 394 OH TYR A 29 -0.992 7.120 -11.406 1.00 0.00 O ATOM 0 H TYR A 29 2.347 7.168 -5.319 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.408 6.017 -5.302 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.276 5.275 -6.586 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.966 4.118 -6.457 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.095 4.411 -7.787 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.185 7.099 -8.187 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.065 5.281 -9.958 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.203 7.962 -10.356 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.407 7.816 -11.772 1.00 0.00 H new ATOM 404 N THR A 30 0.137 4.232 -3.650 1.00 0.00 N ATOM 405 CA THR A 30 0.340 3.434 -2.453 1.00 0.00 C ATOM 406 C THR A 30 -0.297 2.053 -2.619 1.00 0.00 C ATOM 407 O THR A 30 -0.816 1.729 -3.685 1.00 0.00 O ATOM 408 CB THR A 30 -0.212 4.219 -1.262 1.00 0.00 C ATOM 409 OG1 THR A 30 0.239 3.489 -0.125 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.738 4.146 -1.169 1.00 0.00 C ATOM 0 H THR A 30 -0.751 4.070 -4.125 1.00 0.00 H new ATOM 0 HA THR A 30 1.399 3.249 -2.275 1.00 0.00 H new ATOM 0 HB THR A 30 0.098 5.261 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.073 3.930 0.692 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.078 4.720 -0.307 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.178 4.560 -2.076 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.046 3.107 -1.058 1.00 0.00 H new ATOM 418 N CYS A 31 -0.237 1.276 -1.548 1.00 0.00 N ATOM 419 CA CYS A 31 -0.705 -0.098 -1.592 1.00 0.00 C ATOM 420 C CYS A 31 -1.146 -0.501 -0.183 1.00 0.00 C ATOM 421 O CYS A 31 -0.372 -0.396 0.767 1.00 0.00 O ATOM 422 CB CYS A 31 0.362 -1.043 -2.148 1.00 0.00 C ATOM 423 SG CYS A 31 0.336 -1.244 -3.967 1.00 0.00 S ATOM 0 H CYS A 31 0.129 1.573 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.553 -0.174 -2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.344 -0.675 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.236 -2.022 -1.686 1.00 0.00 H new ATOM 428 N ASN A 32 -2.388 -0.955 -0.093 1.00 0.00 N ATOM 429 CA ASN A 32 -2.891 -1.517 1.148 1.00 0.00 C ATOM 430 C ASN A 32 -2.180 -2.843 1.427 1.00 0.00 C ATOM 431 O ASN A 32 -2.291 -3.787 0.647 1.00 0.00 O ATOM 432 CB ASN A 32 -4.392 -1.796 1.058 1.00 0.00 C ATOM 433 CG ASN A 32 -5.147 -0.573 0.534 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.652 0.542 0.538 1.00 0.00 O ATOM 435 ND2 ASN A 32 -6.368 -0.843 0.082 1.00 0.00 N ATOM 0 H ASN A 32 -3.060 -0.945 -0.860 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.705 -0.796 1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.568 -2.646 0.399 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.774 -2.070 2.041 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.951 -0.094 -0.290 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.721 -1.799 0.108 1.00 0.00 H new ATOM 442 N CYS A 33 -1.466 -2.872 2.543 1.00 0.00 N ATOM 443 CA CYS A 33 -0.571 -3.980 2.830 1.00 0.00 C ATOM 444 C CYS A 33 -1.240 -4.880 3.871 1.00 0.00 C ATOM 445 O CYS A 33 -2.426 -4.728 4.157 1.00 0.00 O ATOM 446 CB CYS A 33 0.802 -3.491 3.297 1.00 0.00 C ATOM 447 SG CYS A 33 2.209 -4.531 2.761 1.00 0.00 S ATOM 0 H CYS A 33 -1.489 -2.146 3.259 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.391 -4.551 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.956 -2.477 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.802 -3.437 4.386 1.00 0.00 H new ATOM 452 N VAL A 34 -0.450 -5.798 4.409 1.00 0.00 N ATOM 453 CA VAL A 34 -0.990 -6.842 5.264 1.00 0.00 C ATOM 454 C VAL A 34 0.005 -7.138 6.389 1.00 0.00 C ATOM 455 O VAL A 34 1.119 -6.617 6.389 1.00 0.00 O ATOM 456 CB VAL A 34 -1.333 -8.076 4.429 1.00 0.00 C ATOM 457 CG1 VAL A 34 -2.526 -7.804 3.511 1.00 0.00 C ATOM 458 CG2 VAL A 34 -0.120 -8.550 3.625 1.00 0.00 C ATOM 0 H VAL A 34 0.560 -5.841 4.269 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.919 -6.513 5.730 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.614 -8.875 5.115 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.748 -8.698 2.929 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.395 -7.538 4.113 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.286 -6.982 2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.392 -9.429 3.040 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.206 -7.755 2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.691 -8.805 4.307 1.00 0.00 H new ATOM 468 N ILE A 35 -0.435 -7.973 7.319 1.00 0.00 N ATOM 469 CA ILE A 35 0.358 -8.258 8.502 1.00 0.00 C ATOM 470 C ILE A 35 1.753 -8.719 8.078 1.00 0.00 C ATOM 471 O ILE A 35 1.889 -9.565 7.195 1.00 0.00 O ATOM 472 CB ILE A 35 -0.371 -9.252 9.408 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.770 -8.746 9.766 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.459 -9.571 10.652 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.344 -9.516 10.956 1.00 0.00 C ATOM 0 H ILE A 35 -1.330 -8.461 7.277 1.00 0.00 H new ATOM 0 HA ILE A 35 0.490 -7.356 9.099 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.498 -10.184 8.858 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.726 -7.683 10.003 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.431 -8.854 8.906 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.082 -10.280 11.279 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.412 -10.006 10.352 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.640 -8.654 11.214 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.339 -9.136 11.189 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.409 -10.575 10.707 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.694 -9.386 11.821 1.00 0.00 H new ATOM 487 N GLY A 36 2.755 -8.144 8.726 1.00 0.00 N ATOM 488 CA GLY A 36 4.134 -8.498 8.438 1.00 0.00 C ATOM 489 C GLY A 36 4.584 -7.908 7.100 1.00 0.00 C ATOM 490 O GLY A 36 5.551 -8.378 6.504 1.00 0.00 O ATOM 0 H GLY A 36 2.639 -7.435 9.450 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.781 -8.134 9.236 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.237 -9.583 8.414 1.00 0.00 H new ATOM 494 N TYR A 37 3.859 -6.887 6.666 1.00 0.00 N ATOM 495 CA TYR A 37 4.193 -6.204 5.427 1.00 0.00 C ATOM 496 C TYR A 37 3.594 -4.797 5.399 1.00 0.00 C ATOM 497 O TYR A 37 2.411 -4.616 5.682 1.00 0.00 O ATOM 498 CB TYR A 37 3.567 -7.035 4.307 1.00 0.00 C ATOM 499 CG TYR A 37 4.235 -8.396 4.092 1.00 0.00 C ATOM 500 CD1 TYR A 37 5.467 -8.469 3.476 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.605 -9.548 4.515 1.00 0.00 C ATOM 502 CE1 TYR A 37 6.096 -9.748 3.274 1.00 0.00 C ATOM 503 CE2 TYR A 37 4.233 -10.827 4.313 1.00 0.00 C ATOM 504 CZ TYR A 37 5.448 -10.864 3.703 1.00 0.00 C ATOM 505 OH TYR A 37 6.042 -12.073 3.512 1.00 0.00 O ATOM 0 H TYR A 37 3.041 -6.516 7.150 1.00 0.00 H new ATOM 0 HA TYR A 37 5.273 -6.106 5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.512 -7.191 4.531 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.615 -6.468 3.378 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.960 -7.567 3.145 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.641 -9.490 4.998 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.060 -9.820 2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.750 -11.737 4.638 1.00 0.00 H new ATOM 0 HH TYR A 37 5.466 -12.781 3.869 1.00 0.00 H new ATOM 515 N SER A 38 4.439 -3.837 5.054 1.00 0.00 N ATOM 516 CA SER A 38 3.986 -2.465 4.889 1.00 0.00 C ATOM 517 C SER A 38 4.921 -1.717 3.937 1.00 0.00 C ATOM 518 O SER A 38 5.892 -2.285 3.440 1.00 0.00 O ATOM 519 CB SER A 38 3.912 -1.744 6.237 1.00 0.00 C ATOM 520 OG SER A 38 3.336 -2.564 7.250 1.00 0.00 O ATOM 0 H SER A 38 5.434 -3.981 4.884 1.00 0.00 H new ATOM 0 HA SER A 38 2.983 -2.484 4.462 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.914 -1.441 6.542 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.323 -0.833 6.129 1.00 0.00 H new ATOM 0 HG SER A 38 3.308 -2.069 8.095 1.00 0.00 H new ATOM 526 N GLY A 39 4.596 -0.453 3.712 1.00 0.00 N ATOM 527 CA GLY A 39 5.367 0.367 2.793 1.00 0.00 C ATOM 528 C GLY A 39 4.483 0.911 1.669 1.00 0.00 C ATOM 529 O GLY A 39 3.260 0.794 1.725 1.00 0.00 O ATOM 0 H GLY A 39 3.808 0.024 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.823 1.195 3.335 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.180 -0.222 2.368 1.00 0.00 H new ATOM 533 N ASP A 40 5.136 1.494 0.675 1.00 0.00 N ATOM 534 CA ASP A 40 4.428 2.030 -0.474 1.00 0.00 C ATOM 535 C ASP A 40 3.995 0.877 -1.383 1.00 0.00 C ATOM 536 O ASP A 40 3.188 1.068 -2.292 1.00 0.00 O ATOM 537 CB ASP A 40 5.326 2.963 -1.289 1.00 0.00 C ATOM 538 CG ASP A 40 6.540 2.292 -1.935 1.00 0.00 C ATOM 539 OD1 ASP A 40 6.789 2.445 -3.140 1.00 0.00 O ATOM 540 OD2 ASP A 40 7.257 1.577 -1.135 1.00 0.00 O ATOM 0 H ASP A 40 6.149 1.607 0.642 1.00 0.00 H new ATOM 0 HA ASP A 40 3.566 2.588 -0.109 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.727 3.427 -2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.676 3.765 -0.639 1.00 0.00 H new ATOM 546 N ARG A 41 4.551 -0.292 -1.108 1.00 0.00 N ATOM 547 CA ARG A 41 4.184 -1.489 -1.846 1.00 0.00 C ATOM 548 C ARG A 41 3.837 -2.624 -0.881 1.00 0.00 C ATOM 549 O ARG A 41 2.681 -3.032 -0.788 1.00 0.00 O ATOM 550 CB ARG A 41 5.321 -1.939 -2.765 1.00 0.00 C ATOM 551 CG ARG A 41 5.760 -0.804 -3.692 1.00 0.00 C ATOM 552 CD ARG A 41 6.520 -1.348 -4.904 1.00 0.00 C ATOM 553 NE ARG A 41 6.882 -0.238 -5.814 1.00 0.00 N ATOM 554 CZ ARG A 41 7.922 0.598 -5.610 1.00 0.00 C ATOM 555 NH1 ARG A 41 8.687 0.420 -4.549 1.00 0.00 N ATOM 556 NH2 ARG A 41 8.174 1.601 -6.477 1.00 0.00 N ATOM 0 H ARG A 41 5.254 -0.437 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 41 3.313 -1.248 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.168 -2.271 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.996 -2.793 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.886 -0.245 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.394 -0.107 -3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.420 -1.868 -4.576 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.905 -2.077 -5.432 1.00 0.00 H new ATOM 0 HE ARG A 41 6.310 -0.096 -6.647 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.488 -0.340 -3.899 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.477 1.043 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.577 1.732 -7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.962 2.229 -6.316 1.00 0.00 H new ATOM 569 N CYS A 42 4.860 -3.100 -0.187 1.00 0.00 N ATOM 570 CA CYS A 42 4.682 -4.191 0.757 1.00 0.00 C ATOM 571 C CYS A 42 6.048 -4.828 1.019 1.00 0.00 C ATOM 572 O CYS A 42 6.181 -6.050 0.999 1.00 0.00 O ATOM 573 CB CYS A 42 3.663 -5.214 0.251 1.00 0.00 C ATOM 574 SG CYS A 42 1.964 -4.986 0.892 1.00 0.00 S ATOM 0 H CYS A 42 5.815 -2.750 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 42 4.278 -3.804 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.635 -5.170 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.007 -6.213 0.520 1.00 0.00 H new ATOM 579 N GLN A 43 7.029 -3.970 1.259 1.00 0.00 N ATOM 580 CA GLN A 43 8.408 -4.417 1.351 1.00 0.00 C ATOM 581 C GLN A 43 8.811 -4.594 2.817 1.00 0.00 C ATOM 582 O GLN A 43 9.439 -5.589 3.176 1.00 0.00 O ATOM 583 CB GLN A 43 9.349 -3.445 0.637 1.00 0.00 C ATOM 584 CG GLN A 43 10.806 -3.715 1.017 1.00 0.00 C ATOM 585 CD GLN A 43 11.233 -2.849 2.203 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.595 -3.335 3.262 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.173 -1.541 1.969 1.00 0.00 N ATOM 0 H GLN A 43 6.896 -2.968 1.392 1.00 0.00 H new ATOM 0 HA GLN A 43 8.491 -5.383 0.852 1.00 0.00 H new ATOM 0 HB2 GLN A 43 9.227 -3.541 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.085 -2.420 0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.931 -4.768 1.268 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.452 -3.512 0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.861 -1.199 1.060 1.00 0.00 H new ATOM 0 HE22 GLN A 43 11.439 -0.880 2.699 1.00 0.00 H new ATOM 596 N THR A 44 8.433 -3.613 3.624 1.00 0.00 N ATOM 597 CA THR A 44 8.797 -3.618 5.030 1.00 0.00 C ATOM 598 C THR A 44 8.128 -4.790 5.750 1.00 0.00 C ATOM 599 O THR A 44 6.942 -4.731 6.072 1.00 0.00 O ATOM 600 CB THR A 44 8.430 -2.255 5.619 1.00 0.00 C ATOM 601 OG1 THR A 44 9.590 -1.457 5.396 1.00 0.00 O ATOM 602 CG2 THR A 44 8.291 -2.293 7.141 1.00 0.00 C ATOM 0 H THR A 44 7.878 -2.809 3.330 1.00 0.00 H new ATOM 0 HA THR A 44 9.869 -3.766 5.160 1.00 0.00 H new ATOM 0 HB THR A 44 7.495 -1.909 5.178 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.438 -0.554 5.746 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.030 -1.300 7.507 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.508 -2.999 7.417 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.236 -2.607 7.585 1.00 0.00 H new ATOM 610 N ARG A 45 8.917 -5.830 5.981 1.00 0.00 N ATOM 611 CA ARG A 45 8.436 -6.984 6.721 1.00 0.00 C ATOM 612 C ARG A 45 8.455 -6.696 8.224 1.00 0.00 C ATOM 613 O ARG A 45 9.497 -6.809 8.867 1.00 0.00 O ATOM 614 CB ARG A 45 9.293 -8.219 6.434 1.00 0.00 C ATOM 615 CG ARG A 45 8.573 -9.177 5.484 1.00 0.00 C ATOM 616 CD ARG A 45 9.417 -10.426 5.220 1.00 0.00 C ATOM 617 NE ARG A 45 8.759 -11.277 4.205 1.00 0.00 N ATOM 618 CZ ARG A 45 9.225 -11.457 2.951 1.00 0.00 C ATOM 619 NH1 ARG A 45 10.351 -10.865 2.595 1.00 0.00 N ATOM 620 NH2 ARG A 45 8.552 -12.230 2.073 1.00 0.00 N ATOM 0 H ARG A 45 9.886 -5.897 5.669 1.00 0.00 H new ATOM 0 HA ARG A 45 7.414 -7.183 6.398 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.243 -7.913 5.996 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.523 -8.732 7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.613 -9.466 5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.362 -8.671 4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.410 -10.138 4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.551 -10.987 6.145 1.00 0.00 H new ATOM 0 HE ARG A 45 7.899 -11.758 4.469 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.854 -10.282 3.264 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.717 -10.991 1.651 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.683 -12.684 2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.912 -12.360 1.128 1.00 0.00 H new