USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 321 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 36 SER OG : rot 173:sc= 0.0288 USER MOD Set 1.2: A 43 TYR OH : rot 179:sc= 0.0285 USER MOD Set 2.1: A 18 LYS NZ :NH3+ 173:sc= 1.27 (180deg=0) USER MOD Set 2.2: A 22 HIS : no HE2:sc= -0.174 K(o=1.1,f=-5.2) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.134 K(o=-0.24,f=-2.8) USER MOD Set 3.2: A 25 MET CE :methyl -150:sc= -0.108 (180deg=-0.478) USER MOD Set 4.1: A 17 HIS : no HD1:sc= 0 X(o=0.32,f=0.32) USER MOD Set 4.2: A 34 SER OG : rot 119:sc= 0.325 USER MOD Set 5.1: A 7 HIS : no HD1:sc= 0.76 K(o=1.6,f=-4!) USER MOD Set 5.2: A 41 TYR OH : rot -101:sc= 0.885 USER MOD Set 6.1: A 3 HIS : no HD1:sc= -1.49! X(o=-1.5!,f=-1.1) USER MOD Set 6.2: A 32 TYR OH : rot -62:sc= 0.00145 USER MOD Single : A 2 LYS NZ :NH3+ -115:sc= 0.154 (180deg=0.0174) USER MOD Single : A 6 LYS NZ :NH3+ 174:sc=-0.00217 (180deg=-0.0584) USER MOD Single : A 8 SER OG : rot -133:sc= 1.37 USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.24) USER MOD Single : A 10 SER OG : rot -62:sc= 0.719 USER MOD Single : A 12 ASN : amide:sc= -0.657 K(o=-0.66,f=-3.2) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -0.0181 (180deg=-0.171) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0244 (180deg=-0.197) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 1.2 (180deg=1.11) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot -105:sc= 0.0514 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.913 -7.986 5.335 1.00 0.00 N ATOM 12 CA LYS A 2 -11.326 -8.664 4.211 1.00 0.00 C ATOM 13 C LYS A 2 -10.210 -7.827 3.595 1.00 0.00 C ATOM 14 O LYS A 2 -10.458 -6.777 2.967 1.00 0.00 O ATOM 15 CB LYS A 2 -12.406 -9.004 3.183 1.00 0.00 C ATOM 16 CG LYS A 2 -11.916 -9.798 1.991 1.00 0.00 C ATOM 17 CD LYS A 2 -13.069 -10.156 1.082 1.00 0.00 C ATOM 18 CE LYS A 2 -12.608 -10.929 -0.136 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.929 -12.204 0.209 1.00 0.00 N ATOM 0 HA LYS A 2 -10.879 -9.597 4.555 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.196 -9.569 3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.853 -8.077 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.177 -9.217 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.418 -10.706 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.797 -10.750 1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.577 -9.246 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.468 -11.142 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.928 -10.307 -0.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.933 -12.158 -0.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.979 -12.357 1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.399 -12.991 -0.282 1.00 0.00 H new ATOM 33 N HIS A 3 -8.994 -8.279 3.792 1.00 0.00 N ATOM 34 CA HIS A 3 -7.816 -7.597 3.305 1.00 0.00 C ATOM 35 C HIS A 3 -6.994 -8.523 2.421 1.00 0.00 C ATOM 36 O HIS A 3 -6.930 -9.740 2.651 1.00 0.00 O ATOM 37 CB HIS A 3 -6.958 -7.083 4.464 1.00 0.00 C ATOM 38 CG HIS A 3 -7.665 -6.129 5.375 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.722 -6.269 6.742 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.323 -4.983 5.090 1.00 0.00 C ATOM 41 CE1 HIS A 3 -8.391 -5.230 7.237 1.00 0.00 C ATOM 42 NE2 HIS A 3 -8.783 -4.415 6.272 1.00 0.00 N ATOM 0 H HIS A 3 -8.791 -9.140 4.300 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.145 -6.741 2.715 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.609 -7.934 5.048 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.074 -6.592 4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.468 -4.574 4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.588 -5.073 8.287 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -9.313 -3.549 6.374 1.00 0.00 H new ATOM 50 N CYS A 4 -6.397 -7.949 1.425 1.00 0.00 N ATOM 51 CA CYS A 4 -5.593 -8.638 0.448 1.00 0.00 C ATOM 52 C CYS A 4 -4.375 -7.810 0.134 1.00 0.00 C ATOM 53 O CYS A 4 -4.507 -6.667 -0.291 1.00 0.00 O ATOM 54 CB CYS A 4 -6.412 -8.789 -0.817 1.00 0.00 C ATOM 55 SG CYS A 4 -5.511 -9.411 -2.261 1.00 0.00 S ATOM 0 H CYS A 4 -6.455 -6.945 1.257 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.289 -9.612 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.244 -9.463 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.842 -7.819 -1.069 1.00 0.00 H new ATOM 60 N GLY A 5 -3.207 -8.366 0.341 1.00 0.00 N ATOM 61 CA GLY A 5 -1.997 -7.638 0.060 1.00 0.00 C ATOM 62 C GLY A 5 -1.492 -7.914 -1.331 1.00 0.00 C ATOM 63 O GLY A 5 -1.077 -9.039 -1.632 1.00 0.00 O ATOM 0 H GLY A 5 -3.070 -9.311 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.180 -6.570 0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.231 -7.911 0.786 1.00 0.00 H new ATOM 67 N LYS A 6 -1.543 -6.922 -2.176 1.00 0.00 N ATOM 68 CA LYS A 6 -1.065 -7.043 -3.534 1.00 0.00 C ATOM 69 C LYS A 6 0.233 -6.294 -3.687 1.00 0.00 C ATOM 70 O LYS A 6 0.480 -5.315 -2.959 1.00 0.00 O ATOM 71 CB LYS A 6 -2.084 -6.497 -4.536 1.00 0.00 C ATOM 72 CG LYS A 6 -3.383 -7.283 -4.613 1.00 0.00 C ATOM 73 CD LYS A 6 -4.320 -6.728 -5.688 1.00 0.00 C ATOM 74 CE LYS A 6 -3.717 -6.805 -7.099 1.00 0.00 C ATOM 75 NZ LYS A 6 -3.339 -8.179 -7.499 1.00 0.00 N ATOM 0 H LYS A 6 -1.918 -6.002 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.912 -8.102 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.315 -5.465 -4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.627 -6.479 -5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.163 -8.329 -4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.883 -7.254 -3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.258 -7.283 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.558 -5.690 -5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.436 -6.410 -7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.836 -6.165 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.034 -8.180 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.559 -8.513 -6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.158 -8.811 -7.387 1.00 0.00 H new ATOM 89 N HIS A 7 1.057 -6.739 -4.612 1.00 0.00 N ATOM 90 CA HIS A 7 2.321 -6.091 -4.875 1.00 0.00 C ATOM 91 C HIS A 7 2.044 -4.761 -5.539 1.00 0.00 C ATOM 92 O HIS A 7 1.331 -4.699 -6.538 1.00 0.00 O ATOM 93 CB HIS A 7 3.227 -6.978 -5.759 1.00 0.00 C ATOM 94 CG HIS A 7 4.598 -6.397 -6.032 1.00 0.00 C ATOM 95 ND1 HIS A 7 5.665 -6.503 -5.166 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.058 -5.698 -7.101 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.711 -5.883 -5.712 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.400 -5.373 -6.894 1.00 0.00 N ATOM 0 H HIS A 7 0.871 -7.553 -5.197 1.00 0.00 H new ATOM 0 HA HIS A 7 2.854 -5.930 -3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.347 -7.948 -5.277 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.725 -7.155 -6.710 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.478 -5.435 -7.973 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.685 -5.807 -5.251 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.012 -4.852 -7.522 1.00 0.00 H new ATOM 106 N SER A 8 2.578 -3.726 -4.980 1.00 0.00 N ATOM 107 CA SER A 8 2.353 -2.405 -5.456 1.00 0.00 C ATOM 108 C SER A 8 3.047 -2.171 -6.790 1.00 0.00 C ATOM 109 O SER A 8 4.274 -2.248 -6.882 1.00 0.00 O ATOM 110 CB SER A 8 2.838 -1.437 -4.394 1.00 0.00 C ATOM 111 OG SER A 8 4.079 -1.889 -3.843 1.00 0.00 O ATOM 0 H SER A 8 3.192 -3.777 -4.167 1.00 0.00 H new ATOM 0 HA SER A 8 1.289 -2.249 -5.636 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.964 -0.444 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.092 -1.348 -3.604 1.00 0.00 H new ATOM 0 HG SER A 8 4.039 -1.842 -2.865 1.00 0.00 H new ATOM 117 N LYS A 9 2.266 -1.921 -7.835 1.00 0.00 N ATOM 118 CA LYS A 9 2.852 -1.644 -9.127 1.00 0.00 C ATOM 119 C LYS A 9 3.352 -0.205 -9.175 1.00 0.00 C ATOM 120 O LYS A 9 4.099 0.181 -10.068 1.00 0.00 O ATOM 121 CB LYS A 9 1.901 -1.966 -10.292 1.00 0.00 C ATOM 122 CG LYS A 9 0.651 -1.107 -10.394 1.00 0.00 C ATOM 123 CD LYS A 9 -0.150 -1.516 -11.616 1.00 0.00 C ATOM 124 CE LYS A 9 -1.344 -0.610 -11.871 1.00 0.00 C ATOM 125 NZ LYS A 9 -2.355 -0.652 -10.797 1.00 0.00 N ATOM 0 H LYS A 9 1.246 -1.906 -7.809 1.00 0.00 H new ATOM 0 HA LYS A 9 3.705 -2.310 -9.256 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.458 -1.873 -11.225 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.594 -3.008 -10.206 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.045 -1.221 -9.495 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.926 -0.054 -10.462 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.500 -1.506 -12.491 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.499 -2.541 -11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.993 0.415 -11.989 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.813 -0.897 -12.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.148 -0.026 -11.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.704 -1.625 -10.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.926 -0.335 -9.904 1.00 0.00 H new ATOM 139 N SER A 10 2.922 0.577 -8.211 1.00 0.00 N ATOM 140 CA SER A 10 3.423 1.900 -8.028 1.00 0.00 C ATOM 141 C SER A 10 4.768 1.741 -7.333 1.00 0.00 C ATOM 142 O SER A 10 4.924 0.859 -6.468 1.00 0.00 O ATOM 143 CB SER A 10 2.441 2.712 -7.152 1.00 0.00 C ATOM 144 OG SER A 10 2.830 4.076 -6.998 1.00 0.00 O ATOM 0 H SER A 10 2.211 0.302 -7.534 1.00 0.00 H new ATOM 0 HA SER A 10 3.531 2.435 -8.972 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.447 2.671 -7.597 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.370 2.247 -6.169 1.00 0.00 H new ATOM 0 HG SER A 10 3.697 4.120 -6.544 1.00 0.00 H new ATOM 150 N TRP A 11 5.736 2.527 -7.710 1.00 0.00 N ATOM 151 CA TRP A 11 7.047 2.416 -7.129 1.00 0.00 C ATOM 152 C TRP A 11 7.106 3.122 -5.785 1.00 0.00 C ATOM 153 O TRP A 11 7.522 4.280 -5.672 1.00 0.00 O ATOM 154 CB TRP A 11 8.147 2.888 -8.091 1.00 0.00 C ATOM 155 CG TRP A 11 8.247 2.044 -9.335 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.877 0.840 -9.459 1.00 0.00 C ATOM 157 CD2 TRP A 11 7.708 2.345 -10.633 1.00 0.00 C ATOM 158 NE1 TRP A 11 8.752 0.373 -10.748 1.00 0.00 N ATOM 159 CE2 TRP A 11 8.041 1.275 -11.483 1.00 0.00 C ATOM 160 CE3 TRP A 11 6.974 3.410 -11.155 1.00 0.00 C ATOM 161 CZ2 TRP A 11 7.664 1.242 -12.823 1.00 0.00 C ATOM 162 CZ3 TRP A 11 6.605 3.376 -12.485 1.00 0.00 C ATOM 163 CH2 TRP A 11 6.949 2.298 -13.302 1.00 0.00 C ATOM 0 H TRP A 11 5.643 3.254 -8.419 1.00 0.00 H new ATOM 0 HA TRP A 11 7.242 1.359 -6.948 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.953 3.922 -8.376 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.105 2.874 -7.572 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.397 0.328 -8.663 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.131 -0.507 -11.097 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.699 4.247 -10.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.929 0.410 -13.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.040 4.198 -12.900 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.641 2.301 -14.337 1.00 0.00 H new ATOM 174 N ASN A 12 6.590 2.442 -4.798 1.00 0.00 N ATOM 175 CA ASN A 12 6.564 2.904 -3.440 1.00 0.00 C ATOM 176 C ASN A 12 7.360 1.927 -2.598 1.00 0.00 C ATOM 177 O ASN A 12 6.822 0.996 -1.977 1.00 0.00 O ATOM 178 CB ASN A 12 5.107 3.068 -2.944 1.00 0.00 C ATOM 179 CG ASN A 12 4.958 3.503 -1.479 1.00 0.00 C ATOM 180 OD1 ASN A 12 3.977 3.156 -0.832 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.887 4.281 -0.959 1.00 0.00 N ATOM 0 H ASN A 12 6.164 1.524 -4.922 1.00 0.00 H new ATOM 0 HA ASN A 12 7.020 3.891 -3.359 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.606 3.801 -3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.586 2.120 -3.079 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.798 4.608 0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.694 4.556 -1.519 1.00 0.00 H new ATOM 188 N GLY A 13 8.656 2.072 -2.692 1.00 0.00 N ATOM 189 CA GLY A 13 9.554 1.208 -1.997 1.00 0.00 C ATOM 190 C GLY A 13 10.146 1.859 -0.796 1.00 0.00 C ATOM 191 O GLY A 13 10.889 1.227 -0.049 1.00 0.00 O ATOM 0 H GLY A 13 9.111 2.792 -3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.025 0.304 -1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.353 0.899 -2.671 1.00 0.00 H new ATOM 195 N LYS A 14 9.855 3.124 -0.597 1.00 0.00 N ATOM 196 CA LYS A 14 10.342 3.765 0.574 1.00 0.00 C ATOM 197 C LYS A 14 9.399 3.440 1.695 1.00 0.00 C ATOM 198 O LYS A 14 8.233 3.832 1.694 1.00 0.00 O ATOM 199 CB LYS A 14 10.521 5.254 0.402 1.00 0.00 C ATOM 200 CG LYS A 14 11.321 5.895 1.525 1.00 0.00 C ATOM 201 CD LYS A 14 12.727 5.300 1.629 1.00 0.00 C ATOM 202 CE LYS A 14 13.587 6.033 2.652 1.00 0.00 C ATOM 203 NZ LYS A 14 13.876 7.422 2.247 1.00 0.00 N ATOM 0 H LYS A 14 9.297 3.707 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 14 11.341 3.391 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.021 5.446 -0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.541 5.727 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.392 6.969 1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.796 5.757 2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.655 4.248 1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.211 5.342 0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.078 6.036 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.525 5.494 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.620 7.814 2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.198 7.435 1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.014 7.997 2.338 1.00 0.00 H new ATOM 217 N CYS A 15 9.918 2.753 2.629 1.00 0.00 N ATOM 218 CA CYS A 15 9.150 2.138 3.672 1.00 0.00 C ATOM 219 C CYS A 15 8.821 3.080 4.824 1.00 0.00 C ATOM 220 O CYS A 15 9.657 3.355 5.685 1.00 0.00 O ATOM 221 CB CYS A 15 9.857 0.844 4.131 1.00 0.00 C ATOM 222 SG CYS A 15 9.163 0.022 5.596 1.00 0.00 S ATOM 0 H CYS A 15 10.921 2.587 2.707 1.00 0.00 H new ATOM 0 HA CYS A 15 8.174 1.876 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.844 0.135 3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.902 1.079 4.333 1.00 0.00 H new ATOM 227 N PHE A 16 7.612 3.621 4.773 1.00 0.00 N ATOM 228 CA PHE A 16 7.024 4.443 5.826 1.00 0.00 C ATOM 229 C PHE A 16 5.535 4.176 5.825 1.00 0.00 C ATOM 230 O PHE A 16 4.850 4.585 4.889 1.00 0.00 O ATOM 231 CB PHE A 16 7.247 5.960 5.602 1.00 0.00 C ATOM 232 CG PHE A 16 8.659 6.452 5.741 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.201 6.685 6.990 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.431 6.704 4.624 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.491 7.156 7.124 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.721 7.173 4.753 1.00 0.00 C ATOM 237 CZ PHE A 16 11.252 7.399 6.003 1.00 0.00 C ATOM 0 H PHE A 16 6.992 3.497 3.973 1.00 0.00 H new ATOM 0 HA PHE A 16 7.501 4.182 6.771 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.893 6.214 4.603 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.623 6.506 6.310 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.608 6.496 7.873 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.020 6.532 3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.903 7.334 8.106 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.316 7.363 3.872 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.263 7.766 6.104 1.00 0.00 H new ATOM 247 N HIS A 17 5.043 3.493 6.852 1.00 0.00 N ATOM 248 CA HIS A 17 3.627 3.099 6.957 1.00 0.00 C ATOM 249 C HIS A 17 2.685 4.273 6.676 1.00 0.00 C ATOM 250 O HIS A 17 1.802 4.164 5.832 1.00 0.00 O ATOM 251 CB HIS A 17 3.331 2.495 8.347 1.00 0.00 C ATOM 252 CG HIS A 17 1.917 1.996 8.524 1.00 0.00 C ATOM 253 ND1 HIS A 17 0.951 2.657 9.250 1.00 0.00 N ATOM 254 CD2 HIS A 17 1.323 0.873 8.054 1.00 0.00 C ATOM 255 CE1 HIS A 17 -0.171 1.939 9.202 1.00 0.00 C ATOM 256 NE2 HIS A 17 0.001 0.838 8.485 1.00 0.00 N ATOM 0 H HIS A 17 5.611 3.191 7.644 1.00 0.00 H new ATOM 0 HA HIS A 17 3.445 2.340 6.196 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.019 1.669 8.524 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.535 3.249 9.108 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.801 0.123 7.441 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.097 2.217 9.683 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -0.692 0.115 8.290 1.00 0.00 H new ATOM 264 N LYS A 18 2.928 5.397 7.342 1.00 0.00 N ATOM 265 CA LYS A 18 2.106 6.603 7.200 1.00 0.00 C ATOM 266 C LYS A 18 2.071 7.081 5.740 1.00 0.00 C ATOM 267 O LYS A 18 1.007 7.390 5.200 1.00 0.00 O ATOM 268 CB LYS A 18 2.648 7.714 8.124 1.00 0.00 C ATOM 269 CG LYS A 18 1.890 9.045 8.081 1.00 0.00 C ATOM 270 CD LYS A 18 0.432 8.891 8.496 1.00 0.00 C ATOM 271 CE LYS A 18 -0.282 10.234 8.517 1.00 0.00 C ATOM 272 NZ LYS A 18 -1.715 10.094 8.849 1.00 0.00 N ATOM 0 H LYS A 18 3.702 5.502 7.998 1.00 0.00 H new ATOM 0 HA LYS A 18 1.084 6.363 7.493 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.638 7.345 9.149 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.689 7.902 7.863 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.380 9.762 8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.937 9.456 7.072 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.076 8.218 7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.379 8.433 9.484 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.197 10.888 9.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.181 10.714 7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.137 11.037 8.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.202 9.592 8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.816 9.554 9.732 1.00 0.00 H new ATOM 286 N LYS A 19 3.226 7.085 5.104 1.00 0.00 N ATOM 287 CA LYS A 19 3.353 7.553 3.734 1.00 0.00 C ATOM 288 C LYS A 19 2.652 6.605 2.781 1.00 0.00 C ATOM 289 O LYS A 19 1.777 7.010 2.013 1.00 0.00 O ATOM 290 CB LYS A 19 4.833 7.662 3.346 1.00 0.00 C ATOM 291 CG LYS A 19 5.074 8.098 1.898 1.00 0.00 C ATOM 292 CD LYS A 19 6.558 8.126 1.541 1.00 0.00 C ATOM 293 CE LYS A 19 7.330 9.157 2.359 1.00 0.00 C ATOM 294 NZ LYS A 19 6.822 10.527 2.147 1.00 0.00 N ATOM 0 H LYS A 19 4.101 6.765 5.519 1.00 0.00 H new ATOM 0 HA LYS A 19 2.887 8.536 3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.320 8.373 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.311 6.696 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.553 7.417 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.647 9.089 1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.988 7.138 1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.670 8.349 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.261 8.905 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.385 9.116 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.482 11.211 2.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.736 10.711 1.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.889 10.625 2.596 1.00 0.00 H new ATOM 308 N CYS A 20 3.018 5.349 2.877 1.00 0.00 N ATOM 309 CA CYS A 20 2.546 4.311 1.986 1.00 0.00 C ATOM 310 C CYS A 20 1.042 4.113 2.080 1.00 0.00 C ATOM 311 O CYS A 20 0.367 3.876 1.057 1.00 0.00 O ATOM 312 CB CYS A 20 3.262 3.027 2.311 1.00 0.00 C ATOM 313 SG CYS A 20 5.083 3.177 2.267 1.00 0.00 S ATOM 0 H CYS A 20 3.665 5.011 3.590 1.00 0.00 H new ATOM 0 HA CYS A 20 2.761 4.616 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.957 2.691 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.951 2.258 1.604 1.00 0.00 H new ATOM 318 N ASN A 21 0.516 4.231 3.295 1.00 0.00 N ATOM 319 CA ASN A 21 -0.909 4.096 3.556 1.00 0.00 C ATOM 320 C ASN A 21 -1.682 5.102 2.731 1.00 0.00 C ATOM 321 O ASN A 21 -2.484 4.738 1.858 1.00 0.00 O ATOM 322 CB ASN A 21 -1.204 4.321 5.051 1.00 0.00 C ATOM 323 CG ASN A 21 -2.676 4.199 5.400 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.409 3.415 4.803 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.118 4.979 6.354 1.00 0.00 N ATOM 0 H ASN A 21 1.071 4.424 4.129 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.218 3.088 3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.638 3.598 5.638 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.851 5.311 5.338 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.101 4.948 6.624 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.479 5.618 6.828 1.00 0.00 H new ATOM 332 N HIS A 22 -1.373 6.362 2.947 1.00 0.00 N ATOM 333 CA HIS A 22 -2.067 7.444 2.282 1.00 0.00 C ATOM 334 C HIS A 22 -1.720 7.527 0.809 1.00 0.00 C ATOM 335 O HIS A 22 -2.536 7.997 0.005 1.00 0.00 O ATOM 336 CB HIS A 22 -1.831 8.780 2.984 1.00 0.00 C ATOM 337 CG HIS A 22 -2.383 8.828 4.375 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.635 9.307 4.692 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.830 8.428 5.543 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.802 9.181 6.012 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.730 8.650 6.578 1.00 0.00 N ATOM 0 H HIS A 22 -0.637 6.665 3.585 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.132 7.220 2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.760 8.979 3.019 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.284 9.577 2.394 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.315 9.690 4.035 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.843 8.003 5.654 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.694 9.474 6.546 1.00 0.00 H new ATOM 349 N TRP A 23 -0.521 7.071 0.443 1.00 0.00 N ATOM 350 CA TRP A 23 -0.128 7.042 -0.954 1.00 0.00 C ATOM 351 C TRP A 23 -1.020 6.116 -1.728 1.00 0.00 C ATOM 352 O TRP A 23 -1.768 6.563 -2.580 1.00 0.00 O ATOM 353 CB TRP A 23 1.355 6.656 -1.168 1.00 0.00 C ATOM 354 CG TRP A 23 1.722 6.530 -2.638 1.00 0.00 C ATOM 355 CD1 TRP A 23 2.054 5.383 -3.313 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.740 7.582 -3.618 1.00 0.00 C ATOM 357 NE1 TRP A 23 2.296 5.667 -4.642 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.109 7.005 -4.850 1.00 0.00 C ATOM 359 CE3 TRP A 23 1.487 8.954 -3.569 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.226 7.753 -6.016 1.00 0.00 C ATOM 361 CZ3 TRP A 23 1.603 9.694 -4.728 1.00 0.00 C ATOM 362 CH2 TRP A 23 1.969 9.092 -5.936 1.00 0.00 C ATOM 0 H TRP A 23 0.184 6.721 1.092 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.240 8.061 -1.325 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.993 7.407 -0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.556 5.710 -0.665 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.117 4.400 -2.869 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.570 4.989 -5.353 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.205 9.428 -2.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.510 7.292 -6.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.408 10.756 -4.702 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.050 9.699 -6.825 1.00 0.00 H new ATOM 373 N CYS A 24 -1.016 4.846 -1.372 1.00 0.00 N ATOM 374 CA CYS A 24 -1.756 3.872 -2.140 1.00 0.00 C ATOM 375 C CYS A 24 -3.263 4.089 -2.004 1.00 0.00 C ATOM 376 O CYS A 24 -4.024 3.844 -2.952 1.00 0.00 O ATOM 377 CB CYS A 24 -1.389 2.442 -1.764 1.00 0.00 C ATOM 378 SG CYS A 24 -2.008 1.226 -2.976 1.00 0.00 S ATOM 0 H CYS A 24 -0.515 4.471 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.476 4.019 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.305 2.356 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.798 2.211 -0.780 1.00 0.00 H new ATOM 383 N MET A 25 -3.693 4.586 -0.835 1.00 0.00 N ATOM 384 CA MET A 25 -5.110 4.866 -0.584 1.00 0.00 C ATOM 385 C MET A 25 -5.642 5.910 -1.567 1.00 0.00 C ATOM 386 O MET A 25 -6.759 5.804 -2.045 1.00 0.00 O ATOM 387 CB MET A 25 -5.307 5.361 0.851 1.00 0.00 C ATOM 388 CG MET A 25 -6.751 5.641 1.244 1.00 0.00 C ATOM 389 SD MET A 25 -6.894 6.324 2.915 1.00 0.00 S ATOM 390 CE MET A 25 -6.212 4.988 3.905 1.00 0.00 C ATOM 0 H MET A 25 -3.078 4.801 -0.050 1.00 0.00 H new ATOM 0 HA MET A 25 -5.667 3.940 -0.724 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.898 4.617 1.535 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.726 6.273 0.987 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.190 6.339 0.531 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.327 4.718 1.182 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.682 4.987 4.888 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.402 4.035 3.411 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.137 5.130 4.017 1.00 0.00 H new ATOM 400 N GLU A 26 -4.824 6.889 -1.874 1.00 0.00 N ATOM 401 CA GLU A 26 -5.217 7.955 -2.776 1.00 0.00 C ATOM 402 C GLU A 26 -4.842 7.621 -4.229 1.00 0.00 C ATOM 403 O GLU A 26 -5.562 7.967 -5.160 1.00 0.00 O ATOM 404 CB GLU A 26 -4.555 9.263 -2.338 1.00 0.00 C ATOM 405 CG GLU A 26 -4.880 10.471 -3.202 1.00 0.00 C ATOM 406 CD GLU A 26 -4.110 11.687 -2.779 1.00 0.00 C ATOM 407 OE1 GLU A 26 -2.874 11.704 -2.953 1.00 0.00 O ATOM 408 OE2 GLU A 26 -4.716 12.656 -2.264 1.00 0.00 O ATOM 0 H GLU A 26 -3.874 6.973 -1.511 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.300 8.066 -2.734 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.855 9.478 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.474 9.121 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.654 10.243 -4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.948 10.680 -3.146 1.00 0.00 H new ATOM 415 N LYS A 27 -3.725 6.952 -4.411 1.00 0.00 N ATOM 416 CA LYS A 27 -3.219 6.626 -5.738 1.00 0.00 C ATOM 417 C LYS A 27 -4.048 5.527 -6.414 1.00 0.00 C ATOM 418 O LYS A 27 -4.672 5.765 -7.449 1.00 0.00 O ATOM 419 CB LYS A 27 -1.728 6.226 -5.647 1.00 0.00 C ATOM 420 CG LYS A 27 -1.044 5.904 -6.973 1.00 0.00 C ATOM 421 CD LYS A 27 -1.073 7.081 -7.919 1.00 0.00 C ATOM 422 CE LYS A 27 -0.331 6.776 -9.199 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.448 7.878 -10.177 1.00 0.00 N ATOM 0 H LYS A 27 -3.138 6.616 -3.648 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.309 7.514 -6.363 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.182 7.038 -5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.644 5.356 -4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.010 5.612 -6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.537 5.051 -7.439 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.107 7.340 -8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.626 7.950 -7.436 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.721 6.598 -8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.723 5.858 -9.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.074 7.631 -11.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.450 8.031 -10.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.050 8.748 -9.769 1.00 0.00 H new ATOM 437 N GLU A 28 -4.105 4.359 -5.809 1.00 0.00 N ATOM 438 CA GLU A 28 -4.793 3.225 -6.420 1.00 0.00 C ATOM 439 C GLU A 28 -5.987 2.782 -5.612 1.00 0.00 C ATOM 440 O GLU A 28 -6.536 1.700 -5.834 1.00 0.00 O ATOM 441 CB GLU A 28 -3.819 2.083 -6.672 1.00 0.00 C ATOM 442 CG GLU A 28 -2.886 2.371 -7.831 1.00 0.00 C ATOM 443 CD GLU A 28 -1.800 1.360 -7.993 1.00 0.00 C ATOM 444 OE1 GLU A 28 -0.626 1.712 -7.789 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.084 0.201 -8.340 1.00 0.00 O ATOM 0 H GLU A 28 -3.688 4.163 -4.899 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.183 3.552 -7.384 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.232 1.903 -5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.378 1.170 -6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.468 2.417 -8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.437 3.354 -7.689 1.00 0.00 H new ATOM 452 N ASP A 29 -6.391 3.651 -4.702 1.00 0.00 N ATOM 453 CA ASP A 29 -7.557 3.458 -3.840 1.00 0.00 C ATOM 454 C ASP A 29 -7.538 2.142 -3.100 1.00 0.00 C ATOM 455 O ASP A 29 -8.423 1.281 -3.257 1.00 0.00 O ATOM 456 CB ASP A 29 -8.892 3.699 -4.565 1.00 0.00 C ATOM 457 CG ASP A 29 -9.118 5.156 -4.915 1.00 0.00 C ATOM 458 OD1 ASP A 29 -8.683 5.610 -6.005 1.00 0.00 O ATOM 459 OD2 ASP A 29 -9.748 5.890 -4.112 1.00 0.00 O ATOM 0 H ASP A 29 -5.909 4.534 -4.533 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.479 4.235 -3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.917 3.103 -5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.710 3.351 -3.935 1.00 0.00 H new ATOM 464 N ALA A 30 -6.503 1.963 -2.328 1.00 0.00 N ATOM 465 CA ALA A 30 -6.360 0.796 -1.507 1.00 0.00 C ATOM 466 C ALA A 30 -7.028 1.043 -0.183 1.00 0.00 C ATOM 467 O ALA A 30 -7.314 2.201 0.166 1.00 0.00 O ATOM 468 CB ALA A 30 -4.894 0.468 -1.295 1.00 0.00 C ATOM 0 H ALA A 30 -5.732 2.626 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.830 -0.052 -2.005 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.807 -0.420 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.420 0.282 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.401 1.307 -0.804 1.00 0.00 H new ATOM 474 N LYS A 31 -7.263 -0.011 0.553 1.00 0.00 N ATOM 475 CA LYS A 31 -7.855 0.096 1.860 1.00 0.00 C ATOM 476 C LYS A 31 -6.824 0.656 2.809 1.00 0.00 C ATOM 477 O LYS A 31 -7.136 1.481 3.674 1.00 0.00 O ATOM 478 CB LYS A 31 -8.367 -1.259 2.342 1.00 0.00 C ATOM 479 CG LYS A 31 -9.521 -1.808 1.521 1.00 0.00 C ATOM 480 CD LYS A 31 -10.037 -3.098 2.116 1.00 0.00 C ATOM 481 CE LYS A 31 -11.352 -3.514 1.501 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.010 -4.585 2.285 1.00 0.00 N ATOM 0 H LYS A 31 -7.050 -0.966 0.264 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.715 0.765 1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.546 -1.975 2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.684 -1.168 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.326 -1.074 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.194 -1.980 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.300 -3.887 1.967 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.161 -2.978 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.014 -2.650 1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.183 -3.861 0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.807 -4.973 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.324 -5.342 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.361 -4.193 3.182 1.00 0.00 H new ATOM 496 N TYR A 32 -5.597 0.212 2.620 1.00 0.00 N ATOM 497 CA TYR A 32 -4.452 0.702 3.340 1.00 0.00 C ATOM 498 C TYR A 32 -3.191 0.219 2.655 1.00 0.00 C ATOM 499 O TYR A 32 -3.243 -0.676 1.796 1.00 0.00 O ATOM 500 CB TYR A 32 -4.460 0.310 4.852 1.00 0.00 C ATOM 501 CG TYR A 32 -4.433 -1.179 5.177 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.231 -1.849 5.365 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.604 -1.902 5.320 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.202 -3.190 5.680 1.00 0.00 C ATOM 505 CE2 TYR A 32 -5.578 -3.243 5.633 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.379 -3.884 5.812 1.00 0.00 C ATOM 507 OH TYR A 32 -4.355 -5.228 6.122 1.00 0.00 O ATOM 0 H TYR A 32 -5.370 -0.517 1.944 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.490 1.791 3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.598 0.777 5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.350 0.741 5.310 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.302 -1.309 5.262 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.554 -1.407 5.184 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.257 -3.693 5.822 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.503 -3.790 5.738 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.899 -5.720 5.408 1.00 0.00 H new ATOM 517 N GLY A 33 -2.095 0.832 2.978 1.00 0.00 N ATOM 518 CA GLY A 33 -0.822 0.419 2.481 1.00 0.00 C ATOM 519 C GLY A 33 0.087 0.135 3.640 1.00 0.00 C ATOM 520 O GLY A 33 0.054 0.857 4.637 1.00 0.00 O ATOM 0 H GLY A 33 -2.060 1.640 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.931 -0.471 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.394 1.197 1.849 1.00 0.00 H new ATOM 524 N SER A 34 0.858 -0.908 3.560 1.00 0.00 N ATOM 525 CA SER A 34 1.745 -1.255 4.647 1.00 0.00 C ATOM 526 C SER A 34 3.061 -1.790 4.126 1.00 0.00 C ATOM 527 O SER A 34 3.131 -2.331 3.025 1.00 0.00 O ATOM 528 CB SER A 34 1.076 -2.243 5.601 1.00 0.00 C ATOM 529 OG SER A 34 -0.081 -1.662 6.193 1.00 0.00 O ATOM 0 H SER A 34 0.896 -1.537 2.758 1.00 0.00 H new ATOM 0 HA SER A 34 1.962 -0.348 5.210 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.799 -3.148 5.061 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.780 -2.539 6.379 1.00 0.00 H new ATOM 0 HG SER A 34 -0.872 -2.186 5.948 1.00 0.00 H new ATOM 535 N CYS A 35 4.088 -1.620 4.905 1.00 0.00 N ATOM 536 CA CYS A 35 5.409 -2.004 4.521 1.00 0.00 C ATOM 537 C CYS A 35 5.670 -3.477 4.769 1.00 0.00 C ATOM 538 O CYS A 35 5.584 -3.976 5.897 1.00 0.00 O ATOM 539 CB CYS A 35 6.437 -1.146 5.235 1.00 0.00 C ATOM 540 SG CYS A 35 8.155 -1.541 4.824 1.00 0.00 S ATOM 0 H CYS A 35 4.029 -1.206 5.835 1.00 0.00 H new ATOM 0 HA CYS A 35 5.499 -1.841 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.250 -0.100 4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.299 -1.255 6.311 1.00 0.00 H new ATOM 545 N SER A 36 5.985 -4.149 3.714 1.00 0.00 N ATOM 546 CA SER A 36 6.312 -5.520 3.713 1.00 0.00 C ATOM 547 C SER A 36 7.722 -5.663 3.118 1.00 0.00 C ATOM 548 O SER A 36 7.956 -5.285 1.954 1.00 0.00 O ATOM 549 CB SER A 36 5.292 -6.264 2.849 1.00 0.00 C ATOM 550 OG SER A 36 3.964 -5.930 3.235 1.00 0.00 O ATOM 0 H SER A 36 6.021 -3.728 2.786 1.00 0.00 H new ATOM 0 HA SER A 36 6.292 -5.936 4.720 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.445 -6.012 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.444 -7.339 2.944 1.00 0.00 H new ATOM 0 HG SER A 36 3.330 -6.325 2.601 1.00 0.00 H new ATOM 556 N HIS A 37 8.673 -6.096 3.947 1.00 0.00 N ATOM 557 CA HIS A 37 10.069 -6.386 3.527 1.00 0.00 C ATOM 558 C HIS A 37 10.819 -5.144 3.018 1.00 0.00 C ATOM 559 O HIS A 37 11.868 -5.262 2.387 1.00 0.00 O ATOM 560 CB HIS A 37 10.126 -7.514 2.466 1.00 0.00 C ATOM 561 CG HIS A 37 9.497 -8.820 2.880 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.156 -9.814 3.563 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.240 -9.285 2.671 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.315 -10.829 3.749 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.127 -10.559 3.224 1.00 0.00 N ATOM 0 H HIS A 37 8.507 -6.261 4.940 1.00 0.00 H new ATOM 0 HA HIS A 37 10.579 -6.724 4.429 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.632 -7.163 1.560 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.170 -7.697 2.210 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.453 -8.753 2.158 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.566 -11.748 4.258 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.302 -11.159 3.225 1.00 0.00 H new ATOM 573 N GLY A 38 10.327 -3.970 3.333 1.00 0.00 N ATOM 574 CA GLY A 38 10.990 -2.769 2.875 1.00 0.00 C ATOM 575 C GLY A 38 10.375 -2.205 1.616 1.00 0.00 C ATOM 576 O GLY A 38 10.984 -1.401 0.932 1.00 0.00 O ATOM 0 H GLY A 38 9.488 -3.819 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.951 -2.016 3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.042 -2.987 2.694 1.00 0.00 H new ATOM 580 N ASP A 39 9.193 -2.661 1.304 1.00 0.00 N ATOM 581 CA ASP A 39 8.394 -2.146 0.186 1.00 0.00 C ATOM 582 C ASP A 39 7.022 -1.963 0.717 1.00 0.00 C ATOM 583 O ASP A 39 6.649 -2.646 1.656 1.00 0.00 O ATOM 584 CB ASP A 39 8.293 -3.130 -0.996 1.00 0.00 C ATOM 585 CG ASP A 39 9.564 -3.380 -1.765 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.242 -4.404 -1.499 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.877 -2.612 -2.711 1.00 0.00 O ATOM 0 H ASP A 39 8.735 -3.414 1.818 1.00 0.00 H new ATOM 0 HA ASP A 39 8.864 -1.235 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.929 -4.085 -0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.541 -2.755 -1.690 1.00 0.00 H new ATOM 592 N CYS A 40 6.263 -1.095 0.176 1.00 0.00 N ATOM 593 CA CYS A 40 4.940 -0.922 0.685 1.00 0.00 C ATOM 594 C CYS A 40 3.918 -1.550 -0.211 1.00 0.00 C ATOM 595 O CYS A 40 3.780 -1.175 -1.356 1.00 0.00 O ATOM 596 CB CYS A 40 4.645 0.522 0.944 1.00 0.00 C ATOM 597 SG CYS A 40 5.708 1.264 2.229 1.00 0.00 S ATOM 0 H CYS A 40 6.518 -0.495 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 40 4.883 -1.441 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.766 1.081 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.602 0.623 1.244 1.00 0.00 H new ATOM 602 N TYR A 41 3.221 -2.519 0.316 1.00 0.00 N ATOM 603 CA TYR A 41 2.225 -3.247 -0.421 1.00 0.00 C ATOM 604 C TYR A 41 0.866 -2.639 -0.224 1.00 0.00 C ATOM 605 O TYR A 41 0.587 -2.012 0.820 1.00 0.00 O ATOM 606 CB TYR A 41 2.238 -4.740 -0.044 1.00 0.00 C ATOM 607 CG TYR A 41 3.368 -5.518 -0.695 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.678 -5.070 -0.639 1.00 0.00 C ATOM 609 CD2 TYR A 41 3.115 -6.696 -1.383 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.690 -5.759 -1.247 1.00 0.00 C ATOM 611 CE2 TYR A 41 4.135 -7.396 -1.991 1.00 0.00 C ATOM 612 CZ TYR A 41 5.421 -6.916 -1.919 1.00 0.00 C ATOM 613 OH TYR A 41 6.441 -7.592 -2.536 1.00 0.00 O ATOM 0 H TYR A 41 3.330 -2.829 1.282 1.00 0.00 H new ATOM 0 HA TYR A 41 2.468 -3.178 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.320 -4.833 1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.286 -5.188 -0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.904 -4.159 -0.105 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.104 -7.070 -1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.703 -5.388 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.925 -8.314 -2.520 1.00 0.00 H new ATOM 0 HH TYR A 41 6.425 -7.402 -3.497 1.00 0.00 H new ATOM 623 N CYS A 42 0.038 -2.807 -1.208 1.00 0.00 N ATOM 624 CA CYS A 42 -1.278 -2.251 -1.212 1.00 0.00 C ATOM 625 C CYS A 42 -2.292 -3.288 -0.835 1.00 0.00 C ATOM 626 O CYS A 42 -2.368 -4.357 -1.454 1.00 0.00 O ATOM 627 CB CYS A 42 -1.594 -1.682 -2.571 1.00 0.00 C ATOM 628 SG CYS A 42 -0.612 -0.228 -3.008 1.00 0.00 S ATOM 0 H CYS A 42 0.263 -3.344 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.318 -1.450 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.434 -2.455 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.651 -1.417 -2.606 1.00 0.00 H new ATOM 633 N TYR A 43 -3.057 -2.990 0.170 1.00 0.00 N ATOM 634 CA TYR A 43 -4.034 -3.899 0.654 1.00 0.00 C ATOM 635 C TYR A 43 -5.417 -3.487 0.203 1.00 0.00 C ATOM 636 O TYR A 43 -5.881 -2.382 0.481 1.00 0.00 O ATOM 637 CB TYR A 43 -3.927 -4.049 2.177 1.00 0.00 C ATOM 638 CG TYR A 43 -2.614 -4.694 2.622 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.575 -6.012 3.038 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.414 -3.986 2.598 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.386 -6.608 3.414 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.227 -4.576 2.975 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.220 -5.885 3.379 1.00 0.00 C ATOM 644 OH TYR A 43 0.959 -6.480 3.737 1.00 0.00 O ATOM 0 H TYR A 43 -3.016 -2.105 0.675 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.845 -4.884 0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.019 -3.067 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -4.762 -4.651 2.537 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.489 -6.586 3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.414 -2.955 2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.375 -7.639 3.734 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.692 -4.010 2.952 1.00 0.00 H new ATOM 0 HH TYR A 43 1.692 -5.837 3.641 1.00 0.00 H new ATOM 654 N TYR A 44 -6.041 -4.363 -0.533 1.00 0.00 N ATOM 655 CA TYR A 44 -7.372 -4.155 -1.079 1.00 0.00 C ATOM 656 C TYR A 44 -8.211 -5.332 -0.616 1.00 0.00 C ATOM 657 O TYR A 44 -7.897 -5.948 0.389 1.00 0.00 O ATOM 658 CB TYR A 44 -7.332 -4.210 -2.621 1.00 0.00 C ATOM 659 CG TYR A 44 -6.313 -3.338 -3.322 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.096 -3.864 -3.716 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.586 -2.018 -3.641 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.181 -3.108 -4.402 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.667 -1.246 -4.324 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.467 -1.799 -4.702 1.00 0.00 C ATOM 665 OH TYR A 44 -3.553 -1.053 -5.388 1.00 0.00 O ATOM 0 H TYR A 44 -5.637 -5.266 -0.781 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.765 -3.191 -0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.152 -5.243 -2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.320 -3.940 -2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.862 -4.891 -3.478 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.532 -1.586 -3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.239 -3.540 -4.705 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.890 -0.216 -4.559 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.116 -0.426 -4.775 1.00 0.00 H new ATOM 675 N HIS A 45 -9.275 -5.616 -1.317 1.00 0.00 N ATOM 676 CA HIS A 45 -10.017 -6.843 -1.113 1.00 0.00 C ATOM 677 C HIS A 45 -9.867 -7.718 -2.362 1.00 0.00 C ATOM 678 O HIS A 45 -9.857 -7.206 -3.485 1.00 0.00 O ATOM 679 CB HIS A 45 -11.512 -6.588 -0.794 1.00 0.00 C ATOM 680 CG HIS A 45 -12.307 -5.881 -1.870 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.063 -6.531 -2.822 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.478 -4.562 -2.105 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.653 -5.612 -3.584 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.332 -4.396 -3.191 1.00 0.00 N ATOM 0 H HIS A 45 -9.656 -5.010 -2.044 1.00 0.00 H new ATOM 0 HA HIS A 45 -9.606 -7.354 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.988 -7.547 -0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.573 -5.999 0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -12.024 -3.762 -1.539 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.308 -5.834 -4.414 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.645 -3.515 -3.599 1.00 0.00 H new ATOM 692 N CYS A 46 -9.686 -8.992 -2.168 1.00 0.00 N ATOM 693 CA CYS A 46 -9.551 -9.930 -3.251 1.00 0.00 C ATOM 694 C CYS A 46 -10.475 -11.096 -2.997 1.00 0.00 C ATOM 695 O CYS A 46 -11.507 -11.218 -3.681 1.00 0.00 O ATOM 696 CB CYS A 46 -8.118 -10.432 -3.362 1.00 0.00 C ATOM 697 SG CYS A 46 -6.858 -9.166 -3.742 1.00 0.00 S ATOM 698 OXT CYS A 46 -10.217 -11.857 -2.046 1.00 0.00 O ATOM 0 H CYS A 46 -9.627 -9.417 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.810 -9.433 -4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -7.849 -10.915 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -8.081 -11.198 -4.136 1.00 0.00 H new