USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 6 ASN : amide:sc= -2.43 K(o=-3.2,f=1.8) USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= -0.743 USER MOD Single : A 2 SER OG : rot -36:sc= 0.0637 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.52 X(o=-1.5,f=-1.7!) USER MOD Single : A 13 TYR OH : rot -97:sc= -2.85! USER MOD Single : A 14 ASN : amide:sc= -2.37! C(o=-2.4!,f=-2.8!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 22 SER OG : rot 180:sc= 0.16 USER MOD Single : A 24 GLN : amide:sc= -0.0654 X(o=-0.065,f=-0.53) USER MOD Single : A 28 SER OG : rot 5:sc= 0.406 USER MOD Single : A 30 SER OG : rot 132:sc= -1.25 USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= 0.0485 (180deg=0.0203) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0384 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 3.215 1.416 3.975 1.00 0.00 N ATOM 26 CA SER A 2 3.102 0.201 3.188 1.00 0.00 C ATOM 27 C SER A 2 4.251 0.085 2.198 1.00 0.00 C ATOM 28 O SER A 2 4.870 1.077 1.825 1.00 0.00 O ATOM 29 CB SER A 2 1.763 0.169 2.439 1.00 0.00 C ATOM 30 OG SER A 2 1.639 1.277 1.569 1.00 0.00 O ATOM 0 HA SER A 2 3.147 -0.647 3.872 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.684 -0.756 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.942 0.172 3.156 1.00 0.00 H new ATOM 0 HG SER A 2 2.058 2.063 1.978 1.00 0.00 H new ATOM 36 N CYS A 3 4.547 -1.067 1.784 1.00 0.00 N ATOM 37 CA CYS A 3 5.635 -1.314 0.845 1.00 0.00 C ATOM 38 C CYS A 3 5.105 -1.480 -0.493 1.00 0.00 C ATOM 39 O CYS A 3 4.733 -2.577 -0.904 1.00 0.00 O ATOM 40 CB CYS A 3 6.424 -2.559 1.257 1.00 0.00 C ATOM 41 SG CYS A 3 8.041 -2.201 2.008 1.00 0.00 S ATOM 0 H CYS A 3 4.051 -1.911 2.072 1.00 0.00 H new ATOM 0 HA CYS A 3 6.309 -0.457 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.828 -3.136 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.575 -3.187 0.379 1.00 0.00 H new ATOM 46 N CYS A 4 5.078 -0.402 -1.245 1.00 0.00 N ATOM 47 CA CYS A 4 4.603 -0.397 -2.619 1.00 0.00 C ATOM 48 C CYS A 4 5.765 -0.266 -3.597 1.00 0.00 C ATOM 49 O CYS A 4 6.793 0.249 -3.270 1.00 0.00 O ATOM 50 CB CYS A 4 3.576 0.629 -2.852 1.00 0.00 C ATOM 51 SG CYS A 4 1.942 0.310 -2.105 1.00 0.00 S ATOM 0 H CYS A 4 5.390 0.512 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 4 4.122 -1.359 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.948 1.580 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.445 0.746 -3.928 1.00 0.00 H new ATOM 56 N PRO A 5 5.610 -0.777 -4.824 1.00 0.00 N ATOM 57 CA PRO A 5 6.658 -0.703 -5.856 1.00 0.00 C ATOM 58 C PRO A 5 6.942 0.649 -6.294 1.00 0.00 C ATOM 59 O PRO A 5 8.081 0.991 -6.604 1.00 0.00 O ATOM 60 CB PRO A 5 6.079 -1.513 -7.018 1.00 0.00 C ATOM 61 CG PRO A 5 4.606 -1.505 -6.797 1.00 0.00 C ATOM 62 CD PRO A 5 4.415 -1.482 -5.308 1.00 0.00 C ATOM 0 HA PRO A 5 7.607 -1.078 -5.473 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.337 -1.066 -7.978 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.472 -2.530 -7.025 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.145 -0.634 -7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.140 -2.386 -7.237 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.500 -0.961 -5.028 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.347 -2.489 -4.896 1.00 0.00 H new ATOM 70 N ASN A 6 5.903 1.480 -6.312 1.00 0.00 N ATOM 71 CA ASN A 6 6.054 2.872 -6.719 1.00 0.00 C ATOM 72 C ASN A 6 4.738 3.627 -6.594 1.00 0.00 C ATOM 73 O ASN A 6 3.736 3.086 -6.119 1.00 0.00 O ATOM 74 CB ASN A 6 6.578 2.965 -8.159 1.00 0.00 C ATOM 75 CG ASN A 6 6.120 1.804 -9.022 1.00 0.00 C ATOM 76 OD1 ASN A 6 6.935 1.155 -9.690 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.822 1.536 -9.019 1.00 0.00 N ATOM 0 H ASN A 6 4.953 1.215 -6.051 1.00 0.00 H new ATOM 0 HA ASN A 6 6.781 3.334 -6.050 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.240 3.900 -8.605 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.668 2.994 -8.144 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.459 0.768 -9.583 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.187 2.098 -8.453 1.00 0.00 H new ATOM 84 N THR A 7 4.744 4.891 -7.023 1.00 0.00 N ATOM 85 CA THR A 7 3.551 5.742 -6.970 1.00 0.00 C ATOM 86 C THR A 7 2.304 4.979 -7.402 1.00 0.00 C ATOM 87 O THR A 7 1.204 5.233 -6.927 1.00 0.00 O ATOM 88 CB THR A 7 3.748 6.984 -7.839 1.00 0.00 C ATOM 89 OG1 THR A 7 3.135 8.111 -7.259 1.00 0.00 O ATOM 90 CG2 THR A 7 3.204 6.837 -9.251 1.00 0.00 C ATOM 0 H THR A 7 5.567 5.351 -7.413 1.00 0.00 H new ATOM 0 HA THR A 7 3.406 6.054 -5.936 1.00 0.00 H new ATOM 0 HB THR A 7 4.829 7.111 -7.900 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.277 8.892 -7.833 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.381 7.758 -9.807 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.708 6.010 -9.751 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.133 6.638 -9.209 1.00 0.00 H new ATOM 98 N THR A 8 2.504 4.043 -8.319 1.00 0.00 N ATOM 99 CA THR A 8 1.414 3.228 -8.828 1.00 0.00 C ATOM 100 C THR A 8 0.700 2.521 -7.686 1.00 0.00 C ATOM 101 O THR A 8 -0.435 2.612 -7.539 1.00 0.00 O ATOM 102 CB THR A 8 1.941 2.199 -9.832 1.00 0.00 C ATOM 103 OG1 THR A 8 3.012 2.728 -10.582 1.00 0.00 O ATOM 104 CG2 THR A 8 0.888 1.720 -10.810 1.00 0.00 C ATOM 0 H THR A 8 3.415 3.830 -8.726 1.00 0.00 H new ATOM 0 HA THR A 8 0.704 3.882 -9.334 1.00 0.00 H new ATOM 0 HB THR A 8 2.265 1.352 -9.227 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.333 2.052 -11.215 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.329 0.993 -11.492 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.069 1.254 -10.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.508 2.568 -11.380 1.00 0.00 H new ATOM 112 N GLY A 9 1.474 1.846 -6.856 1.00 0.00 N ATOM 113 CA GLY A 9 0.902 1.159 -5.723 1.00 0.00 C ATOM 114 C GLY A 9 0.136 2.092 -4.855 1.00 0.00 C ATOM 115 O GLY A 9 -0.936 1.768 -4.449 1.00 0.00 O ATOM 0 H GLY A 9 2.486 1.762 -6.946 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.245 0.362 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.695 0.688 -5.143 1.00 0.00 H new ATOM 119 N ARG A 10 0.657 3.269 -4.587 1.00 0.00 N ATOM 120 CA ARG A 10 0.038 4.263 -3.784 1.00 0.00 C ATOM 121 C ARG A 10 -1.244 4.674 -4.456 1.00 0.00 C ATOM 122 O ARG A 10 -2.213 5.054 -3.790 1.00 0.00 O ATOM 123 CB ARG A 10 0.868 5.497 -3.583 1.00 0.00 C ATOM 124 CG ARG A 10 0.274 6.579 -2.741 1.00 0.00 C ATOM 125 CD ARG A 10 0.364 6.261 -1.259 1.00 0.00 C ATOM 126 NE ARG A 10 1.672 5.888 -0.857 1.00 0.00 N ATOM 127 CZ ARG A 10 2.650 6.767 -0.642 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.432 8.067 -0.790 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.853 6.344 -0.292 1.00 0.00 N ATOM 0 H ARG A 10 1.567 3.558 -4.947 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.116 3.820 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.816 5.199 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.097 5.916 -4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.789 7.519 -2.942 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.770 6.722 -3.018 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.046 7.132 -0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.329 5.453 -1.022 1.00 0.00 H new ATOM 0 HE ARG A 10 1.874 4.897 -0.726 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.510 8.401 -1.070 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.186 8.733 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.032 5.345 -0.187 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.602 7.016 -0.127 1.00 0.00 H new ATOM 143 N ASN A 11 -1.278 4.563 -5.778 1.00 0.00 N ATOM 144 CA ASN A 11 -2.468 4.890 -6.540 1.00 0.00 C ATOM 145 C ASN A 11 -3.545 3.886 -6.205 1.00 0.00 C ATOM 146 O ASN A 11 -4.527 4.192 -5.534 1.00 0.00 O ATOM 147 CB ASN A 11 -2.151 4.844 -8.038 1.00 0.00 C ATOM 148 CG ASN A 11 -3.292 4.332 -8.894 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.437 4.751 -8.742 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.975 3.421 -9.802 1.00 0.00 N ATOM 0 H ASN A 11 -0.490 4.247 -6.343 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.811 5.894 -6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.880 5.845 -8.373 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.279 4.209 -8.195 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.696 3.037 -10.412 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.010 3.104 -9.891 1.00 0.00 H new ATOM 157 N ILE A 12 -3.312 2.673 -6.661 1.00 0.00 N ATOM 158 CA ILE A 12 -4.218 1.558 -6.422 1.00 0.00 C ATOM 159 C ILE A 12 -4.643 1.533 -4.965 1.00 0.00 C ATOM 160 O ILE A 12 -5.819 1.360 -4.642 1.00 0.00 O ATOM 161 CB ILE A 12 -3.542 0.262 -6.764 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.004 0.291 -8.198 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.516 -0.852 -6.572 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.568 -0.142 -8.314 1.00 0.00 C ATOM 0 H ILE A 12 -2.488 2.427 -7.210 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.098 1.685 -7.053 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.687 0.108 -6.105 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.621 -0.356 -8.821 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.102 1.302 -8.593 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.037 -1.800 -6.817 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.847 -0.871 -5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.376 -0.700 -7.225 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.257 -0.096 -9.358 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.939 0.520 -7.718 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.466 -1.164 -7.950 1.00 0.00 H new ATOM 176 N TYR A 13 -3.671 1.728 -4.078 1.00 0.00 N ATOM 177 CA TYR A 13 -3.937 1.745 -2.645 1.00 0.00 C ATOM 178 C TYR A 13 -4.935 2.844 -2.326 1.00 0.00 C ATOM 179 O TYR A 13 -5.849 2.666 -1.522 1.00 0.00 O ATOM 180 CB TYR A 13 -2.644 1.983 -1.865 1.00 0.00 C ATOM 181 CG TYR A 13 -2.488 1.076 -0.659 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.993 1.458 0.512 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.835 -0.081 -0.758 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.850 0.643 1.605 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.690 -0.883 0.264 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.195 -0.488 1.483 1.00 0.00 C ATOM 187 OH TYR A 13 -2.052 -1.306 2.578 1.00 0.00 O ATOM 0 H TYR A 13 -2.693 1.876 -4.327 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.350 0.780 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.795 1.836 -2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.614 3.021 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.511 2.402 0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.413 -0.365 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.272 0.929 2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.186 -1.832 0.155 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.179 -1.147 2.994 1.00 0.00 H new ATOM 197 N ASN A 14 -4.751 3.985 -2.979 1.00 0.00 N ATOM 198 CA ASN A 14 -5.633 5.127 -2.787 1.00 0.00 C ATOM 199 C ASN A 14 -7.023 4.846 -3.353 1.00 0.00 C ATOM 200 O ASN A 14 -8.032 5.119 -2.704 1.00 0.00 O ATOM 201 CB ASN A 14 -5.045 6.377 -3.443 1.00 0.00 C ATOM 202 CG ASN A 14 -4.631 7.422 -2.426 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.474 8.123 -1.870 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.329 7.527 -2.171 1.00 0.00 N ATOM 0 H ASN A 14 -3.997 4.143 -3.647 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.725 5.301 -1.715 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.180 6.096 -4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.780 6.807 -4.123 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.996 8.210 -1.490 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.664 6.924 -2.656 1.00 0.00 H new ATOM 211 N THR A 15 -7.069 4.282 -4.560 1.00 0.00 N ATOM 212 CA THR A 15 -8.337 3.955 -5.195 1.00 0.00 C ATOM 213 C THR A 15 -9.129 2.988 -4.313 1.00 0.00 C ATOM 214 O THR A 15 -10.354 3.040 -4.255 1.00 0.00 O ATOM 215 CB THR A 15 -8.104 3.337 -6.572 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.793 3.617 -7.034 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.077 3.824 -7.621 1.00 0.00 C ATOM 0 H THR A 15 -6.245 4.045 -5.112 1.00 0.00 H new ATOM 0 HA THR A 15 -8.910 4.874 -5.321 1.00 0.00 H new ATOM 0 HB THR A 15 -8.253 2.266 -6.435 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.664 3.211 -7.917 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.854 3.345 -8.574 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.094 3.574 -7.318 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.986 4.905 -7.728 1.00 0.00 H new ATOM 225 N CYS A 16 -8.392 2.122 -3.620 1.00 0.00 N ATOM 226 CA CYS A 16 -8.996 1.141 -2.729 1.00 0.00 C ATOM 227 C CYS A 16 -9.443 1.813 -1.436 1.00 0.00 C ATOM 228 O CYS A 16 -10.619 1.753 -1.068 1.00 0.00 O ATOM 229 CB CYS A 16 -7.982 0.083 -2.445 1.00 0.00 C ATOM 230 SG CYS A 16 -7.916 -0.480 -0.713 1.00 0.00 S ATOM 0 H CYS A 16 -7.374 2.082 -3.661 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.874 0.696 -3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.188 -0.777 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.998 0.459 -2.726 1.00 0.00 H new ATOM 235 N ARG A 17 -8.505 2.450 -0.756 1.00 0.00 N ATOM 236 CA ARG A 17 -8.798 3.130 0.463 1.00 0.00 C ATOM 237 C ARG A 17 -9.993 4.065 0.321 1.00 0.00 C ATOM 238 O ARG A 17 -10.939 4.002 1.067 1.00 0.00 O ATOM 239 CB ARG A 17 -7.577 3.914 0.895 1.00 0.00 C ATOM 240 CG ARG A 17 -6.858 3.287 2.057 1.00 0.00 C ATOM 241 CD ARG A 17 -7.056 4.094 3.330 1.00 0.00 C ATOM 242 NE ARG A 17 -8.425 4.006 3.830 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.811 4.433 5.033 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.926 4.980 5.860 1.00 0.00 N ATOM 245 NH2 ARG A 17 -10.076 4.313 5.404 1.00 0.00 N ATOM 0 H ARG A 17 -7.528 2.502 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.057 2.386 1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.890 3.999 0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.878 4.926 1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.223 2.271 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.794 3.214 1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.367 3.737 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.807 5.138 3.139 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.131 3.592 3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.951 5.073 5.575 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.222 5.306 6.780 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.756 3.894 4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.371 4.640 6.324 1.00 0.00 H new ATOM 259 N PHE A 18 -9.942 4.921 -0.654 1.00 0.00 N ATOM 260 CA PHE A 18 -11.025 5.863 -0.909 1.00 0.00 C ATOM 261 C PHE A 18 -12.172 5.171 -1.619 1.00 0.00 C ATOM 262 O PHE A 18 -13.255 5.739 -1.775 1.00 0.00 O ATOM 263 CB PHE A 18 -10.511 7.037 -1.738 1.00 0.00 C ATOM 264 CG PHE A 18 -9.555 7.933 -1.001 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.304 7.472 -0.633 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.915 9.225 -0.670 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.422 8.281 0.024 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.041 10.045 -0.001 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.787 9.572 0.344 1.00 0.00 C ATOM 0 H PHE A 18 -9.158 4.998 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.393 6.243 0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.017 6.650 -2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.361 7.630 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.021 6.457 -0.869 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.894 9.593 -0.940 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.443 7.912 0.292 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.330 11.054 0.255 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.093 10.215 0.865 1.00 0.00 H new ATOM 279 N GLY A 19 -11.938 3.932 -2.063 1.00 0.00 N ATOM 280 CA GLY A 19 -12.964 3.194 -2.751 1.00 0.00 C ATOM 281 C GLY A 19 -13.720 2.248 -1.834 1.00 0.00 C ATOM 282 O GLY A 19 -14.832 1.823 -2.151 1.00 0.00 O ATOM 0 H GLY A 19 -11.053 3.437 -1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.667 3.893 -3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.513 2.624 -3.563 1.00 0.00 H new ATOM 286 N GLY A 20 -13.112 1.916 -0.694 1.00 0.00 N ATOM 287 CA GLY A 20 -13.759 1.018 0.221 1.00 0.00 C ATOM 288 C GLY A 20 -12.962 -0.175 0.415 1.00 0.00 C ATOM 289 O GLY A 20 -13.501 -1.272 0.302 1.00 0.00 O ATOM 0 H GLY A 20 -12.195 2.253 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.916 1.516 1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.743 0.746 -0.162 1.00 0.00 H new ATOM 293 N GLY A 21 -11.682 -0.026 0.693 1.00 0.00 N ATOM 294 CA GLY A 21 -10.833 -1.176 0.911 1.00 0.00 C ATOM 295 C GLY A 21 -9.859 -0.957 2.045 1.00 0.00 C ATOM 296 O GLY A 21 -9.104 0.009 2.048 1.00 0.00 O ATOM 0 H GLY A 21 -11.211 0.875 0.773 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.452 -2.047 1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.281 -1.397 -0.003 1.00 0.00 H new ATOM 300 N SER A 22 -9.871 -1.866 3.003 1.00 0.00 N ATOM 301 CA SER A 22 -8.991 -1.792 4.155 1.00 0.00 C ATOM 302 C SER A 22 -7.543 -1.896 3.703 1.00 0.00 C ATOM 303 O SER A 22 -7.197 -1.447 2.618 1.00 0.00 O ATOM 304 CB SER A 22 -9.337 -2.910 5.146 1.00 0.00 C ATOM 305 OG SER A 22 -8.836 -2.615 6.438 1.00 0.00 O ATOM 0 H SER A 22 -10.491 -2.676 3.004 1.00 0.00 H new ATOM 0 HA SER A 22 -9.127 -0.834 4.657 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.418 -3.039 5.192 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.918 -3.854 4.796 1.00 0.00 H new ATOM 0 HG SER A 22 -9.070 -3.341 7.053 1.00 0.00 H new ATOM 311 N ARG A 23 -6.691 -2.475 4.540 1.00 0.00 N ATOM 312 CA ARG A 23 -5.284 -2.620 4.211 1.00 0.00 C ATOM 313 C ARG A 23 -5.017 -3.931 3.485 1.00 0.00 C ATOM 314 O ARG A 23 -4.235 -3.974 2.539 1.00 0.00 O ATOM 315 CB ARG A 23 -4.437 -2.513 5.472 1.00 0.00 C ATOM 316 CG ARG A 23 -4.534 -1.170 6.159 1.00 0.00 C ATOM 317 CD ARG A 23 -4.528 -0.071 5.150 1.00 0.00 C ATOM 318 NE ARG A 23 -5.854 0.144 4.575 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.781 0.899 5.146 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.543 1.485 6.314 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.952 1.075 4.553 1.00 0.00 N ATOM 0 H ARG A 23 -6.953 -2.851 5.451 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.006 -1.811 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.743 -3.291 6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.395 -2.706 5.216 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.447 -1.123 6.753 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.699 -1.045 6.848 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.181 0.850 5.618 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.822 -0.311 4.355 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.077 -0.310 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.643 1.355 6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.260 2.065 6.749 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.141 0.629 3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.665 1.657 4.994 1.00 0.00 H new ATOM 335 N GLN A 24 -5.683 -4.992 3.925 1.00 0.00 N ATOM 336 CA GLN A 24 -5.518 -6.289 3.285 1.00 0.00 C ATOM 337 C GLN A 24 -6.035 -6.230 1.862 1.00 0.00 C ATOM 338 O GLN A 24 -5.354 -6.642 0.918 1.00 0.00 O ATOM 339 CB GLN A 24 -6.258 -7.374 4.078 1.00 0.00 C ATOM 340 CG GLN A 24 -5.328 -8.325 4.818 1.00 0.00 C ATOM 341 CD GLN A 24 -5.895 -9.725 4.937 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.410 -10.277 3.966 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.808 -10.303 6.130 1.00 0.00 N ATOM 0 H GLN A 24 -6.333 -4.981 4.711 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.458 -6.541 3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.924 -6.897 4.797 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.884 -7.948 3.395 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.371 -8.368 4.298 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.131 -7.931 5.815 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.372 -9.806 6.907 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.177 -11.244 6.269 1.00 0.00 H new ATOM 352 N VAL A 25 -7.237 -5.690 1.704 1.00 0.00 N ATOM 353 CA VAL A 25 -7.843 -5.547 0.401 1.00 0.00 C ATOM 354 C VAL A 25 -6.980 -4.659 -0.404 1.00 0.00 C ATOM 355 O VAL A 25 -6.763 -4.953 -1.579 1.00 0.00 O ATOM 356 CB VAL A 25 -9.257 -4.950 0.490 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.928 -4.935 -0.797 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.101 -5.718 1.496 1.00 0.00 C ATOM 0 H VAL A 25 -7.810 -5.343 2.474 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.936 -6.531 -0.058 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.143 -3.918 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.923 -4.505 -0.684 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.351 -4.335 -1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.014 -5.954 -1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.098 -5.280 1.544 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.177 -6.760 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.633 -5.665 2.479 1.00 0.00 H new ATOM 368 N CYS A 26 -6.465 -3.590 0.155 1.00 0.00 N ATOM 369 CA CYS A 26 -5.602 -2.673 -0.519 1.00 0.00 C ATOM 370 C CYS A 26 -4.331 -3.392 -0.934 1.00 0.00 C ATOM 371 O CYS A 26 -3.838 -3.227 -2.044 1.00 0.00 O ATOM 372 CB CYS A 26 -5.262 -1.478 0.311 1.00 0.00 C ATOM 373 SG CYS A 26 -6.061 0.049 -0.110 1.00 0.00 S ATOM 0 H CYS A 26 -6.647 -3.333 1.125 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.137 -2.306 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.498 -1.709 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.184 -1.323 0.256 1.00 0.00 H new ATOM 378 N ALA A 27 -3.810 -4.206 -0.033 1.00 0.00 N ATOM 379 CA ALA A 27 -2.596 -4.968 -0.273 1.00 0.00 C ATOM 380 C ALA A 27 -2.784 -5.887 -1.475 1.00 0.00 C ATOM 381 O ALA A 27 -1.897 -6.016 -2.312 1.00 0.00 O ATOM 382 CB ALA A 27 -2.201 -5.769 0.868 1.00 0.00 C ATOM 0 H ALA A 27 -4.218 -4.358 0.889 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.806 -4.241 -0.462 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.289 -6.316 0.630 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.022 -5.119 1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.995 -6.476 1.109 1.00 0.00 H new ATOM 388 N SER A 28 -3.950 -6.516 -1.550 1.00 0.00 N ATOM 389 CA SER A 28 -4.252 -7.406 -2.651 1.00 0.00 C ATOM 390 C SER A 28 -4.627 -6.617 -3.907 1.00 0.00 C ATOM 391 O SER A 28 -4.776 -7.191 -4.980 1.00 0.00 O ATOM 392 CB SER A 28 -5.394 -8.355 -2.267 1.00 0.00 C ATOM 393 OG SER A 28 -5.908 -9.016 -3.408 1.00 0.00 O ATOM 0 H SER A 28 -4.697 -6.423 -0.861 1.00 0.00 H new ATOM 0 HA SER A 28 -3.359 -7.991 -2.868 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.034 -9.090 -1.547 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.190 -7.793 -1.778 1.00 0.00 H new ATOM 0 HG SER A 28 -5.366 -8.785 -4.191 1.00 0.00 H new ATOM 399 N LEU A 29 -4.779 -5.300 -3.756 1.00 0.00 N ATOM 400 CA LEU A 29 -5.133 -4.443 -4.870 1.00 0.00 C ATOM 401 C LEU A 29 -3.886 -3.806 -5.472 1.00 0.00 C ATOM 402 O LEU A 29 -3.820 -3.571 -6.684 1.00 0.00 O ATOM 403 CB LEU A 29 -6.116 -3.361 -4.420 1.00 0.00 C ATOM 404 CG LEU A 29 -7.530 -3.502 -4.986 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.442 -4.195 -3.982 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.094 -2.137 -5.359 1.00 0.00 C ATOM 0 H LEU A 29 -4.661 -4.811 -2.869 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.613 -5.054 -5.634 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.173 -3.372 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.720 -2.387 -4.709 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.479 -4.114 -5.886 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.443 -4.286 -4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.050 -5.187 -3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.486 -3.608 -3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.101 -2.256 -5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.129 -1.503 -4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.456 -1.673 -6.112 1.00 0.00 H new ATOM 418 N SER A 30 -2.899 -3.531 -4.626 1.00 0.00 N ATOM 419 CA SER A 30 -1.658 -2.915 -5.075 1.00 0.00 C ATOM 420 C SER A 30 -0.469 -3.875 -4.920 1.00 0.00 C ATOM 421 O SER A 30 0.579 -3.534 -5.266 1.00 0.00 O ATOM 422 CB SER A 30 -1.395 -1.630 -4.299 1.00 0.00 C ATOM 423 OG SER A 30 -2.595 -0.882 -4.133 1.00 0.00 O ATOM 0 H SER A 30 -2.935 -3.725 -3.625 1.00 0.00 H new ATOM 0 HA SER A 30 -1.767 -2.679 -6.134 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.973 -1.870 -3.323 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.656 -1.027 -4.826 1.00 0.00 H new ATOM 0 HG SER A 30 -2.682 -0.607 -3.196 1.00 0.00 H new ATOM 429 N GLY A 31 -0.738 -5.077 -4.398 1.00 0.00 N ATOM 430 CA GLY A 31 0.236 -6.048 -4.211 1.00 0.00 C ATOM 431 C GLY A 31 1.347 -5.558 -3.297 1.00 0.00 C ATOM 432 O GLY A 31 2.445 -6.107 -3.307 1.00 0.00 O ATOM 0 H GLY A 31 -1.671 -5.365 -4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.218 -6.942 -3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.657 -6.333 -5.175 1.00 0.00 H new ATOM 436 N CYS A 32 1.065 -4.525 -2.510 1.00 0.00 N ATOM 437 CA CYS A 32 2.054 -3.978 -1.589 1.00 0.00 C ATOM 438 C CYS A 32 2.100 -4.781 -0.306 1.00 0.00 C ATOM 439 O CYS A 32 1.289 -5.673 -0.122 1.00 0.00 O ATOM 440 CB CYS A 32 1.737 -2.515 -1.274 1.00 0.00 C ATOM 441 SG CYS A 32 1.469 -1.473 -2.746 1.00 0.00 S ATOM 0 H CYS A 32 0.162 -4.051 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 32 3.030 -4.036 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.846 -2.475 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.556 -2.095 -0.690 1.00 0.00 H new ATOM 446 N LYS A 33 3.063 -4.437 0.455 1.00 0.00 N ATOM 447 CA LYS A 33 3.244 -5.115 1.735 1.00 0.00 C ATOM 448 C LYS A 33 2.631 -4.298 2.870 1.00 0.00 C ATOM 449 O LYS A 33 2.886 -3.104 2.990 1.00 0.00 O ATOM 450 CB LYS A 33 4.731 -5.356 2.005 1.00 0.00 C ATOM 451 CG LYS A 33 5.062 -6.799 2.348 1.00 0.00 C ATOM 452 CD LYS A 33 4.766 -7.731 1.183 1.00 0.00 C ATOM 453 CE LYS A 33 5.945 -7.812 0.238 1.00 0.00 C ATOM 454 NZ LYS A 33 6.037 -9.145 -0.373 1.00 0.00 N ATOM 0 H LYS A 33 3.743 -3.706 0.246 1.00 0.00 H new ATOM 0 HA LYS A 33 2.734 -6.077 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.304 -5.060 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.051 -4.714 2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.115 -6.877 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.484 -7.109 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.529 -8.726 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.887 -7.377 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.844 -7.057 -0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.865 -7.591 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.985 -9.276 -0.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.867 -9.871 0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.323 -9.232 -1.125 1.00 0.00 H new ATOM 468 N ILE A 34 1.821 -4.956 3.691 1.00 0.00 N ATOM 469 CA ILE A 34 1.170 -4.295 4.817 1.00 0.00 C ATOM 470 C ILE A 34 2.007 -4.407 6.084 1.00 0.00 C ATOM 471 O ILE A 34 1.940 -5.408 6.799 1.00 0.00 O ATOM 472 CB ILE A 34 -0.151 -4.888 5.085 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.907 -5.085 3.769 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.925 -3.987 6.025 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.030 -3.821 2.941 1.00 0.00 C ATOM 0 H ILE A 34 1.599 -5.947 3.598 1.00 0.00 H new ATOM 0 HA ILE A 34 1.058 -3.246 4.543 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.030 -5.863 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.398 -5.847 3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.905 -5.464 3.987 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.903 -4.424 6.225 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.377 -3.881 6.961 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.053 -3.006 5.566 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.577 -4.039 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.566 -3.063 3.512 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.035 -3.452 2.691 1.00 0.00 H new ATOM 487 N ILE A 35 2.799 -3.375 6.361 1.00 0.00 N ATOM 488 CA ILE A 35 3.649 -3.359 7.545 1.00 0.00 C ATOM 489 C ILE A 35 2.898 -2.787 8.741 1.00 0.00 C ATOM 490 O ILE A 35 2.124 -1.838 8.610 1.00 0.00 O ATOM 491 CB ILE A 35 4.937 -2.539 7.304 1.00 0.00 C ATOM 492 CG1 ILE A 35 5.872 -2.639 8.512 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.600 -1.107 6.997 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.109 -3.466 8.250 1.00 0.00 C ATOM 0 H ILE A 35 2.869 -2.539 5.781 1.00 0.00 H new ATOM 0 HA ILE A 35 3.929 -4.391 7.756 1.00 0.00 H new ATOM 0 HB ILE A 35 5.457 -2.955 6.441 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.173 -1.635 8.813 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.325 -3.073 9.350 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.519 -0.545 6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.980 -1.063 6.102 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.056 -0.673 7.836 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.725 -3.494 9.149 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.818 -4.481 7.979 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.678 -3.021 7.434 1.00 0.00 H new ATOM 506 N SER A 36 3.130 -3.372 9.915 1.00 0.00 N ATOM 507 CA SER A 36 2.474 -2.925 11.139 1.00 0.00 C ATOM 508 C SER A 36 3.388 -1.990 11.934 1.00 0.00 C ATOM 509 O SER A 36 3.362 -1.987 13.162 1.00 0.00 O ATOM 510 CB SER A 36 2.074 -4.121 11.999 1.00 0.00 C ATOM 511 OG SER A 36 3.015 -5.177 11.868 1.00 0.00 O ATOM 0 H SER A 36 3.768 -4.157 10.043 1.00 0.00 H new ATOM 0 HA SER A 36 1.575 -2.376 10.860 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.006 -3.817 13.043 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.085 -4.471 11.704 1.00 0.00 H new ATOM 0 HG SER A 36 2.740 -5.932 12.429 1.00 0.00 H new ATOM 517 N ALA A 37 4.181 -1.230 11.221 1.00 0.00 N ATOM 518 CA ALA A 37 5.094 -0.327 11.859 1.00 0.00 C ATOM 519 C ALA A 37 5.563 0.722 10.875 1.00 0.00 C ATOM 520 O ALA A 37 5.082 0.794 9.749 1.00 0.00 O ATOM 521 CB ALA A 37 6.284 -1.039 12.449 1.00 0.00 C ATOM 0 H ALA A 37 4.210 -1.221 10.201 1.00 0.00 H new ATOM 0 HA ALA A 37 4.555 0.149 12.678 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.946 -0.312 12.921 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.945 -1.758 13.194 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.823 -1.562 11.659 1.00 0.00 H new ATOM 527 N SER A 38 6.511 1.540 11.311 1.00 0.00 N ATOM 528 CA SER A 38 7.050 2.605 10.474 1.00 0.00 C ATOM 529 C SER A 38 8.308 2.149 9.739 1.00 0.00 C ATOM 530 O SER A 38 9.162 2.964 9.390 1.00 0.00 O ATOM 531 CB SER A 38 7.352 3.842 11.316 1.00 0.00 C ATOM 532 OG SER A 38 6.197 4.279 12.020 1.00 0.00 O ATOM 0 H SER A 38 6.924 1.487 12.242 1.00 0.00 H new ATOM 0 HA SER A 38 6.296 2.858 9.729 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.149 3.617 12.024 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.714 4.644 10.672 1.00 0.00 H new ATOM 0 HG SER A 38 6.419 5.071 12.552 1.00 0.00 H new ATOM 538 N THR A 39 8.420 0.841 9.513 1.00 0.00 N ATOM 539 CA THR A 39 9.577 0.293 8.821 1.00 0.00 C ATOM 540 C THR A 39 9.141 -0.636 7.713 1.00 0.00 C ATOM 541 O THR A 39 7.970 -0.979 7.620 1.00 0.00 O ATOM 542 CB THR A 39 10.487 -0.424 9.813 1.00 0.00 C ATOM 543 OG1 THR A 39 10.538 0.256 11.047 1.00 0.00 O ATOM 544 CG2 THR A 39 11.908 -0.577 9.319 1.00 0.00 C ATOM 0 H THR A 39 7.727 0.149 9.798 1.00 0.00 H new ATOM 0 HA THR A 39 10.139 1.110 8.369 1.00 0.00 H new ATOM 0 HB THR A 39 10.046 -1.414 9.931 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.127 -0.228 11.663 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.501 -1.095 10.072 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.912 -1.154 8.394 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.337 0.408 9.134 1.00 0.00 H new ATOM 552 N CYS A 40 10.097 -1.019 6.879 1.00 0.00 N ATOM 553 CA CYS A 40 9.806 -1.898 5.784 1.00 0.00 C ATOM 554 C CYS A 40 11.094 -2.527 5.245 1.00 0.00 C ATOM 555 O CYS A 40 12.114 -1.842 5.107 1.00 0.00 O ATOM 556 CB CYS A 40 9.065 -1.184 4.661 1.00 0.00 C ATOM 557 SG CYS A 40 7.642 -2.072 3.992 1.00 0.00 S ATOM 0 H CYS A 40 11.073 -0.730 6.949 1.00 0.00 H new ATOM 0 HA CYS A 40 9.153 -2.683 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.728 -0.215 5.029 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.767 -0.991 3.850 1.00 0.00 H new ATOM 562 N PRO A 41 11.063 -3.830 4.930 1.00 0.00 N ATOM 563 CA PRO A 41 12.236 -4.547 4.406 1.00 0.00 C ATOM 564 C PRO A 41 12.613 -4.073 3.003 1.00 0.00 C ATOM 565 O PRO A 41 12.179 -3.011 2.558 1.00 0.00 O ATOM 566 CB PRO A 41 11.781 -6.006 4.371 1.00 0.00 C ATOM 567 CG PRO A 41 10.295 -5.948 4.292 1.00 0.00 C ATOM 568 CD PRO A 41 9.896 -4.721 5.067 1.00 0.00 C ATOM 0 HA PRO A 41 13.123 -4.383 5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.201 -6.529 3.512 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.108 -6.542 5.262 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.960 -5.884 3.257 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.845 -6.844 4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.994 -4.265 4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.691 -4.956 6.112 1.00 0.00 H new ATOM 576 N SER A 42 13.424 -4.867 2.307 1.00 0.00 N ATOM 577 CA SER A 42 13.854 -4.530 0.962 1.00 0.00 C ATOM 578 C SER A 42 12.790 -4.918 -0.039 1.00 0.00 C ATOM 579 O SER A 42 13.094 -5.484 -1.033 1.00 0.00 O ATOM 580 CB SER A 42 15.174 -5.236 0.633 1.00 0.00 C ATOM 581 OG SER A 42 16.012 -4.411 -0.135 1.00 0.00 O ATOM 0 H SER A 42 13.795 -5.750 2.658 1.00 0.00 H new ATOM 0 HA SER A 42 14.012 -3.453 0.906 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.681 -5.515 1.557 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.971 -6.159 0.090 1.00 0.00 H new ATOM 0 HG SER A 42 16.848 -4.884 -0.330 1.00 0.00 H new ATOM 587 N ASP A 43 11.537 -4.601 0.260 1.00 0.00 N ATOM 588 CA ASP A 43 10.423 -4.909 -0.544 1.00 0.00 C ATOM 589 C ASP A 43 9.859 -3.635 -1.145 1.00 0.00 C ATOM 590 O ASP A 43 8.639 -3.426 -1.150 1.00 0.00 O ATOM 591 CB ASP A 43 9.333 -5.660 0.152 1.00 0.00 C ATOM 592 CG ASP A 43 8.435 -6.466 -0.696 1.00 0.00 C ATOM 593 OD1 ASP A 43 7.529 -5.864 -1.308 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.629 -7.692 -0.800 1.00 0.00 O ATOM 0 H ASP A 43 11.288 -4.100 1.113 1.00 0.00 H new ATOM 0 HA ASP A 43 10.796 -5.581 -1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.792 -6.322 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.726 -4.943 0.705 1.00 0.00 H new ATOM 599 N TYR A 44 10.741 -2.781 -1.643 1.00 0.00 N ATOM 600 CA TYR A 44 10.350 -1.509 -2.258 1.00 0.00 C ATOM 601 C TYR A 44 9.351 -0.764 -1.374 1.00 0.00 C ATOM 602 O TYR A 44 8.143 -0.870 -1.558 1.00 0.00 O ATOM 603 CB TYR A 44 9.749 -1.722 -3.657 1.00 0.00 C ATOM 604 CG TYR A 44 9.079 -3.067 -3.850 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.822 -4.195 -4.169 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.703 -3.203 -3.716 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.215 -5.424 -4.349 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.086 -4.429 -3.898 1.00 0.00 C ATOM 609 CZ TYR A 44 7.847 -5.538 -4.207 1.00 0.00 C ATOM 610 OH TYR A 44 7.235 -6.757 -4.390 1.00 0.00 O ATOM 0 H TYR A 44 11.748 -2.944 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 44 11.253 -0.907 -2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.020 -0.935 -3.850 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.539 -1.613 -4.400 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.893 -4.111 -4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.105 -2.339 -3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.809 -6.291 -4.600 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.014 -4.517 -3.799 1.00 0.00 H new ATOM 0 HH TYR A 44 6.269 -6.662 -4.252 1.00 0.00 H new ATOM 620 N PRO A 45 9.847 -0.058 -0.400 1.00 0.00 N ATOM 621 CA PRO A 45 8.995 0.691 0.434 1.00 0.00 C ATOM 622 C PRO A 45 8.484 1.981 -0.112 1.00 0.00 C ATOM 623 O PRO A 45 8.701 3.076 0.347 1.00 0.00 O ATOM 624 CB PRO A 45 9.943 1.001 1.595 1.00 0.00 C ATOM 625 CG PRO A 45 11.286 1.084 0.970 1.00 0.00 C ATOM 626 CD PRO A 45 11.279 0.114 -0.123 1.00 0.00 C ATOM 0 HA PRO A 45 8.080 0.135 0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.676 1.937 2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.907 0.221 2.355 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.483 2.090 0.599 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.068 0.853 1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.818 0.484 -0.995 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.750 -0.825 0.167 1.00 0.00 H new ATOM 634 N LYS A 46 7.806 1.855 -1.243 1.00 0.00 N ATOM 635 CA LYS A 46 7.260 3.019 -1.937 1.00 0.00 C ATOM 636 C LYS A 46 5.763 3.122 -1.725 1.00 0.00 C ATOM 637 O LYS A 46 5.269 2.622 -0.686 1.00 0.00 O ATOM 638 CB LYS A 46 7.582 2.932 -3.431 1.00 0.00 C ATOM 639 CG LYS A 46 8.409 4.094 -3.949 1.00 0.00 C ATOM 640 CD LYS A 46 9.888 3.744 -3.999 1.00 0.00 C ATOM 641 CE LYS A 46 10.234 2.956 -5.250 1.00 0.00 C ATOM 642 NZ LYS A 46 11.663 3.127 -5.633 1.00 0.00 N ATOM 643 OXT LYS A 46 5.080 3.706 -2.591 1.00 0.00 O ATOM 0 H LYS A 46 7.619 0.963 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 46 7.721 3.916 -1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.118 2.003 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.649 2.884 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.065 4.371 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.261 4.963 -3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.480 4.659 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.155 3.162 -3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.026 1.899 -5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.596 3.280 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.861 2.574 -6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.855 4.132 -5.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.272 2.794 -4.859 1.00 0.00 H new