USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 HIS : no HD1:sc= -0.828 X(o=-1.1,f=-0.99) USER MOD Set 1.2: A 64 LYS NZ :NH3+ -172:sc= -0.272 (180deg=-0.0583) USER MOD Single : A 1 VAL N :NH3+ -114:sc= -0.227 (180deg=-0.496) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.69 K(o=0.69,f=-4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 20 SER OG : rot 68:sc= 0.949 USER MOD Single : A 21 SER OG : rot 180:sc= 0.116 USER MOD Single : A 25 THR OG1 : rot 35:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 145:sc= 0.0579 (180deg=-0.0941) USER MOD Single : A 33 THR OG1 : rot 51:sc= 0.681 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 0.35 K(o=0.35,f=-1.9!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0.975 K(o=0.98,f=-3.7!) USER MOD Single : A 55 ASN : amide:sc= -0.485 K(o=-0.49,f=-1.7) USER MOD Single : A 66 HIS : no HE2:sc= -1.78 K(o=-1.8,f=-2.3) USER MOD Single : A 67 SER OG : rot 3:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.302 12.137 5.773 1.00 0.00 N ATOM 2 CA VAL A 1 6.072 10.847 5.076 1.00 0.00 C ATOM 3 C VAL A 1 5.167 9.970 5.906 1.00 0.00 C ATOM 4 O VAL A 1 5.002 10.187 7.108 1.00 0.00 O ATOM 5 CB VAL A 1 7.395 10.135 4.761 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.221 11.009 3.791 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.197 9.777 6.033 1.00 0.00 C ATOM 0 H1 VAL A 1 5.873 12.909 5.225 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.871 12.102 6.719 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.324 12.305 5.865 1.00 0.00 H new ATOM 0 HA VAL A 1 5.584 11.053 4.123 1.00 0.00 H new ATOM 0 HB VAL A 1 7.166 9.182 4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.162 10.509 3.563 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.659 11.161 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.426 11.974 4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.123 9.276 5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.431 10.688 6.584 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.603 9.115 6.663 1.00 0.00 H new ATOM 19 N ARG A 2 4.562 8.936 5.272 1.00 0.00 N ATOM 20 CA ARG A 2 3.791 7.940 5.978 1.00 0.00 C ATOM 21 C ARG A 2 4.637 6.699 6.045 1.00 0.00 C ATOM 22 O ARG A 2 5.607 6.547 5.297 1.00 0.00 O ATOM 23 CB ARG A 2 2.470 7.476 5.301 1.00 0.00 C ATOM 24 CG ARG A 2 1.428 8.560 4.971 1.00 0.00 C ATOM 25 CD ARG A 2 1.594 9.163 3.566 1.00 0.00 C ATOM 26 NE ARG A 2 0.242 9.513 3.006 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.404 10.693 3.258 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.129 11.629 4.096 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.600 10.934 2.645 1.00 0.00 N ATOM 0 H ARG A 2 4.607 8.789 4.264 1.00 0.00 H new ATOM 0 HA ARG A 2 3.525 8.408 6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.728 6.963 4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.997 6.741 5.952 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.430 8.132 5.058 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.498 9.358 5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.221 10.053 3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.098 8.452 2.911 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.220 8.831 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.026 11.456 4.549 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.370 12.502 4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.997 10.240 2.012 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.096 11.808 2.821 1.00 0.00 H new ATOM 43 N ASP A 3 4.213 5.749 6.909 1.00 0.00 N ATOM 44 CA ASP A 3 4.574 4.364 6.833 1.00 0.00 C ATOM 45 C ASP A 3 3.172 3.869 6.951 1.00 0.00 C ATOM 46 O ASP A 3 2.419 4.442 7.744 1.00 0.00 O ATOM 47 CB ASP A 3 5.411 3.812 8.018 1.00 0.00 C ATOM 48 CG ASP A 3 6.692 4.630 8.189 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.482 4.710 7.213 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.899 5.185 9.301 1.00 0.00 O ATOM 0 H ASP A 3 3.593 5.958 7.692 1.00 0.00 H new ATOM 0 HA ASP A 3 5.197 4.098 5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.823 3.848 8.935 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.660 2.766 7.840 1.00 0.00 H new ATOM 55 N GLY A 4 2.735 2.902 6.122 1.00 0.00 N ATOM 56 CA GLY A 4 1.375 2.464 6.222 1.00 0.00 C ATOM 57 C GLY A 4 1.332 1.155 5.537 1.00 0.00 C ATOM 58 O GLY A 4 2.332 0.736 4.955 1.00 0.00 O ATOM 0 H GLY A 4 3.297 2.438 5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.068 2.372 7.264 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.697 3.176 5.751 1.00 0.00 H new ATOM 62 N TYR A 5 0.128 0.538 5.496 1.00 0.00 N ATOM 63 CA TYR A 5 -0.169 -0.479 4.518 1.00 0.00 C ATOM 64 C TYR A 5 -0.472 0.333 3.286 1.00 0.00 C ATOM 65 O TYR A 5 -1.178 1.332 3.385 1.00 0.00 O ATOM 66 CB TYR A 5 -1.400 -1.357 4.847 1.00 0.00 C ATOM 67 CG TYR A 5 -1.120 -2.390 5.903 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.447 -3.583 5.581 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.598 -2.212 7.212 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.266 -4.579 6.549 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.427 -3.211 8.178 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.767 -4.402 7.847 1.00 0.00 C ATOM 73 OH TYR A 5 -0.619 -5.432 8.806 1.00 0.00 O ATOM 0 H TYR A 5 -0.638 0.742 6.138 1.00 0.00 H new ATOM 0 HA TYR A 5 0.657 -1.186 4.442 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.217 -0.717 5.180 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.736 -1.856 3.938 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.068 -3.732 4.581 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.103 -1.295 7.476 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.261 -5.487 6.295 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.804 -3.064 9.179 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.020 -5.149 9.654 1.00 0.00 H new ATOM 83 N ILE A 6 0.108 -0.018 2.123 1.00 0.00 N ATOM 84 CA ILE A 6 -0.044 0.740 0.908 1.00 0.00 C ATOM 85 C ILE A 6 -1.246 0.164 0.202 1.00 0.00 C ATOM 86 O ILE A 6 -1.463 -1.066 0.181 1.00 0.00 O ATOM 87 CB ILE A 6 1.211 0.882 0.029 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.030 1.903 -1.129 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.688 -0.485 -0.473 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.212 1.979 -2.104 1.00 0.00 C ATOM 0 H ILE A 6 0.696 -0.845 2.020 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.204 1.789 1.159 1.00 0.00 H new ATOM 0 HB ILE A 6 1.995 1.296 0.663 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.131 1.643 -1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.865 2.892 -0.701 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.576 -0.356 -1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.928 -1.122 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.899 -0.951 -1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.998 2.716 -2.878 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.112 2.272 -1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.367 1.003 -2.565 1.00 0.00 H new ATOM 102 N ALA A 7 -2.043 1.128 -0.333 1.00 0.00 N ATOM 103 CA ALA A 7 -3.254 0.950 -1.080 1.00 0.00 C ATOM 104 C ALA A 7 -2.929 1.110 -2.524 1.00 0.00 C ATOM 105 O ALA A 7 -1.785 0.978 -2.936 1.00 0.00 O ATOM 106 CB ALA A 7 -4.355 1.978 -0.744 1.00 0.00 C ATOM 0 H ALA A 7 -1.810 2.116 -0.228 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.638 -0.038 -0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.238 1.776 -1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.614 1.901 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.991 2.983 -0.956 1.00 0.00 H new ATOM 112 N GLN A 8 -3.943 1.454 -3.332 1.00 0.00 N ATOM 113 CA GLN A 8 -3.774 1.938 -4.660 1.00 0.00 C ATOM 114 C GLN A 8 -4.486 3.227 -4.416 1.00 0.00 C ATOM 115 O GLN A 8 -5.454 3.167 -3.647 1.00 0.00 O ATOM 116 CB GLN A 8 -4.559 1.122 -5.711 1.00 0.00 C ATOM 117 CG GLN A 8 -4.073 -0.331 -5.778 1.00 0.00 C ATOM 118 CD GLN A 8 -5.101 -1.165 -6.534 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.368 -0.902 -7.711 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.713 -2.171 -5.844 1.00 0.00 N ATOM 0 H GLN A 8 -4.920 1.392 -3.047 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.754 1.942 -5.044 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.621 1.140 -5.467 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.449 1.588 -6.690 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.106 -0.382 -6.278 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.933 -0.728 -4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.459 -2.351 -4.873 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.424 -2.743 -6.300 1.00 0.00 H new ATOM 129 N PRO A 9 -4.090 4.362 -4.975 1.00 0.00 N ATOM 130 CA PRO A 9 -4.840 5.600 -4.869 1.00 0.00 C ATOM 131 C PRO A 9 -6.172 5.387 -5.551 1.00 0.00 C ATOM 132 O PRO A 9 -6.159 4.735 -6.593 1.00 0.00 O ATOM 133 CB PRO A 9 -3.991 6.621 -5.642 1.00 0.00 C ATOM 134 CG PRO A 9 -2.561 6.087 -5.512 1.00 0.00 C ATOM 135 CD PRO A 9 -2.762 4.573 -5.553 1.00 0.00 C ATOM 0 HA PRO A 9 -5.027 5.928 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.299 6.688 -6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.084 7.621 -5.218 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.924 6.433 -6.326 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.092 6.408 -4.582 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.709 4.193 -6.573 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.993 4.055 -4.980 1.00 0.00 H new ATOM 143 N GLU A 10 -7.327 5.849 -5.021 1.00 0.00 N ATOM 144 CA GLU A 10 -7.477 6.782 -3.929 1.00 0.00 C ATOM 145 C GLU A 10 -7.301 6.106 -2.601 1.00 0.00 C ATOM 146 O GLU A 10 -6.557 6.578 -1.741 1.00 0.00 O ATOM 147 CB GLU A 10 -8.876 7.451 -3.943 1.00 0.00 C ATOM 148 CG GLU A 10 -9.247 8.091 -5.297 1.00 0.00 C ATOM 149 CD GLU A 10 -8.219 9.151 -5.688 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.133 10.184 -4.972 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.505 8.941 -6.706 1.00 0.00 O ATOM 0 H GLU A 10 -8.230 5.546 -5.385 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.703 7.538 -4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.628 6.705 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.910 8.217 -3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.296 7.322 -6.068 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.237 8.542 -5.233 1.00 0.00 H new ATOM 158 N ASN A 11 -8.005 4.981 -2.414 1.00 0.00 N ATOM 159 CA ASN A 11 -8.059 4.216 -1.222 1.00 0.00 C ATOM 160 C ASN A 11 -8.451 2.955 -1.909 1.00 0.00 C ATOM 161 O ASN A 11 -9.173 3.044 -2.906 1.00 0.00 O ATOM 162 CB ASN A 11 -9.199 4.640 -0.264 1.00 0.00 C ATOM 163 CG ASN A 11 -9.247 3.702 0.942 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.239 3.077 1.295 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.441 3.584 1.584 1.00 0.00 N ATOM 0 H ASN A 11 -8.578 4.580 -3.156 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.171 4.247 -0.591 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.042 5.666 0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.154 4.618 -0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.528 2.962 2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.248 4.117 1.261 1.00 0.00 H new ATOM 172 N CYS A 12 -7.966 1.814 -1.399 1.00 0.00 N ATOM 173 CA CYS A 12 -8.127 0.458 -1.872 1.00 0.00 C ATOM 174 C CYS A 12 -7.171 -0.216 -0.951 1.00 0.00 C ATOM 175 O CYS A 12 -6.876 0.341 0.104 1.00 0.00 O ATOM 176 CB CYS A 12 -7.814 0.169 -3.370 1.00 0.00 C ATOM 177 SG CYS A 12 -9.201 0.557 -4.482 1.00 0.00 S ATOM 0 H CYS A 12 -7.392 1.836 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.167 0.131 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.942 0.750 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.550 -0.883 -3.483 1.00 0.00 H new ATOM 182 N VAL A 13 -6.660 -1.403 -1.318 1.00 0.00 N ATOM 183 CA VAL A 13 -5.494 -1.976 -0.733 1.00 0.00 C ATOM 184 C VAL A 13 -4.736 -2.191 -2.002 1.00 0.00 C ATOM 185 O VAL A 13 -5.359 -2.237 -3.070 1.00 0.00 O ATOM 186 CB VAL A 13 -5.685 -3.286 0.024 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.365 -2.991 1.375 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.468 -4.333 -0.800 1.00 0.00 C ATOM 0 H VAL A 13 -7.074 -1.983 -2.048 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.048 -1.361 0.049 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.706 -3.730 0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.505 -3.923 1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.737 -2.318 1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.334 -2.523 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.577 -5.247 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.454 -3.939 -1.045 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.926 -4.552 -1.720 1.00 0.00 H new ATOM 198 N TYR A 14 -3.390 -2.327 -1.938 1.00 0.00 N ATOM 199 CA TYR A 14 -2.621 -2.896 -3.024 1.00 0.00 C ATOM 200 C TYR A 14 -2.733 -4.371 -2.783 1.00 0.00 C ATOM 201 O TYR A 14 -3.424 -4.783 -1.861 1.00 0.00 O ATOM 202 CB TYR A 14 -1.121 -2.462 -3.066 1.00 0.00 C ATOM 203 CG TYR A 14 -0.683 -1.812 -4.360 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.118 -2.250 -5.629 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.244 -0.758 -4.304 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.674 -1.615 -6.797 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.698 -0.126 -5.466 1.00 0.00 C ATOM 208 CZ TYR A 14 0.236 -0.550 -6.716 1.00 0.00 C ATOM 209 OH TYR A 14 0.689 0.092 -7.892 1.00 0.00 O ATOM 0 H TYR A 14 -2.830 -2.043 -1.134 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.006 -2.556 -3.985 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.935 -1.768 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.499 -3.339 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.801 -3.084 -5.701 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.614 -0.429 -3.344 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.033 -1.946 -7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.404 0.688 -5.398 1.00 0.00 H new ATOM 0 HH TYR A 14 1.314 0.808 -7.654 1.00 0.00 H new ATOM 219 N HIS A 15 -2.061 -5.228 -3.561 1.00 0.00 N ATOM 220 CA HIS A 15 -2.097 -6.633 -3.316 1.00 0.00 C ATOM 221 C HIS A 15 -0.636 -6.860 -3.406 1.00 0.00 C ATOM 222 O HIS A 15 0.111 -5.932 -3.739 1.00 0.00 O ATOM 223 CB HIS A 15 -2.881 -7.474 -4.351 1.00 0.00 C ATOM 224 CG HIS A 15 -4.376 -7.432 -4.127 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.180 -6.436 -3.680 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -5.185 -8.504 -4.395 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -6.460 -6.919 -3.667 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -6.436 -8.170 -4.105 1.00 0.00 N flip ATOM 0 H HIS A 15 -1.492 -4.951 -4.361 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.610 -6.926 -2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.658 -7.109 -5.353 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.540 -8.508 -4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.860 -9.460 -4.778 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.339 -6.375 -3.354 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.249 -8.778 -4.203 1.00 0.00 H new ATOM 237 N CYS A 16 -0.180 -8.060 -3.043 1.00 0.00 N ATOM 238 CA CYS A 16 1.200 -8.317 -2.893 1.00 0.00 C ATOM 239 C CYS A 16 1.166 -9.794 -2.990 1.00 0.00 C ATOM 240 O CYS A 16 0.090 -10.399 -2.964 1.00 0.00 O ATOM 241 CB CYS A 16 1.744 -7.835 -1.521 1.00 0.00 C ATOM 242 SG CYS A 16 3.491 -8.191 -1.192 1.00 0.00 S ATOM 0 H CYS A 16 -0.780 -8.862 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 16 1.851 -7.811 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.593 -6.758 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.145 -8.293 -0.734 1.00 0.00 H new ATOM 247 N PHE A 17 2.360 -10.374 -3.115 1.00 0.00 N ATOM 248 CA PHE A 17 2.636 -11.760 -3.208 1.00 0.00 C ATOM 249 C PHE A 17 3.635 -11.719 -2.086 1.00 0.00 C ATOM 250 O PHE A 17 4.685 -11.134 -2.352 1.00 0.00 O ATOM 251 CB PHE A 17 3.309 -12.097 -4.574 1.00 0.00 C ATOM 252 CG PHE A 17 2.712 -11.249 -5.680 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.468 -11.595 -6.234 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.315 -10.032 -6.073 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.837 -10.760 -7.163 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.674 -9.185 -6.986 1.00 0.00 C ATOM 257 CZ PHE A 17 1.440 -9.552 -7.536 1.00 0.00 C ATOM 0 H PHE A 17 3.213 -9.816 -3.155 1.00 0.00 H new ATOM 0 HA PHE A 17 1.817 -12.477 -3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.383 -11.921 -4.511 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.172 -13.154 -4.803 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.992 -12.518 -5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.276 -9.754 -5.667 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.112 -11.046 -7.591 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.132 -8.248 -7.266 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.953 -8.903 -8.249 1.00 0.00 H new ATOM 267 N PRO A 18 3.413 -12.162 -0.848 1.00 0.00 N ATOM 268 CA PRO A 18 3.931 -11.460 0.327 1.00 0.00 C ATOM 269 C PRO A 18 5.425 -11.204 0.407 1.00 0.00 C ATOM 270 O PRO A 18 6.165 -12.114 0.764 1.00 0.00 O ATOM 271 CB PRO A 18 3.471 -12.345 1.486 1.00 0.00 C ATOM 272 CG PRO A 18 2.072 -12.786 1.049 1.00 0.00 C ATOM 273 CD PRO A 18 2.198 -12.906 -0.479 1.00 0.00 C ATOM 0 HA PRO A 18 3.553 -10.438 0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.135 -13.197 1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.445 -11.796 2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.789 -13.735 1.505 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.313 -12.057 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.273 -13.950 -0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.321 -12.491 -0.976 1.00 0.00 H new ATOM 281 N GLY A 19 5.879 -9.960 0.107 1.00 0.00 N ATOM 282 CA GLY A 19 7.259 -9.568 0.275 1.00 0.00 C ATOM 283 C GLY A 19 8.060 -9.931 -0.935 1.00 0.00 C ATOM 284 O GLY A 19 9.285 -9.836 -0.926 1.00 0.00 O ATOM 0 H GLY A 19 5.281 -9.218 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.319 -8.494 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.677 -10.057 1.155 1.00 0.00 H new ATOM 288 N SER A 20 7.386 -10.378 -2.013 1.00 0.00 N ATOM 289 CA SER A 20 8.060 -10.892 -3.176 1.00 0.00 C ATOM 290 C SER A 20 8.260 -9.753 -4.122 1.00 0.00 C ATOM 291 O SER A 20 7.699 -8.668 -3.936 1.00 0.00 O ATOM 292 CB SER A 20 7.264 -11.988 -3.919 1.00 0.00 C ATOM 293 OG SER A 20 6.671 -12.889 -2.994 1.00 0.00 O ATOM 0 H SER A 20 6.368 -10.385 -2.082 1.00 0.00 H new ATOM 0 HA SER A 20 8.994 -11.343 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.491 -11.529 -4.535 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.926 -12.533 -4.592 1.00 0.00 H new ATOM 0 HG SER A 20 5.971 -12.425 -2.488 1.00 0.00 H new ATOM 299 N SER A 21 9.053 -10.010 -5.186 1.00 0.00 N ATOM 300 CA SER A 21 9.573 -9.053 -6.118 1.00 0.00 C ATOM 301 C SER A 21 8.563 -8.104 -6.689 1.00 0.00 C ATOM 302 O SER A 21 8.866 -6.929 -6.870 1.00 0.00 O ATOM 303 CB SER A 21 10.306 -9.792 -7.257 1.00 0.00 C ATOM 304 OG SER A 21 10.973 -10.936 -6.716 1.00 0.00 O ATOM 0 H SER A 21 9.351 -10.960 -5.408 1.00 0.00 H new ATOM 0 HA SER A 21 10.258 -8.427 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.596 -10.098 -8.025 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.026 -9.128 -7.735 1.00 0.00 H new ATOM 0 HG SER A 21 11.440 -11.412 -7.434 1.00 0.00 H new ATOM 310 N GLY A 22 7.326 -8.583 -6.948 1.00 0.00 N ATOM 311 CA GLY A 22 6.273 -7.779 -7.522 1.00 0.00 C ATOM 312 C GLY A 22 5.984 -6.542 -6.716 1.00 0.00 C ATOM 313 O GLY A 22 6.148 -5.428 -7.218 1.00 0.00 O ATOM 0 H GLY A 22 7.049 -9.546 -6.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.553 -7.491 -8.535 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.365 -8.378 -7.600 1.00 0.00 H new ATOM 317 N CYS A 23 5.585 -6.681 -5.422 1.00 0.00 N ATOM 318 CA CYS A 23 5.220 -5.499 -4.660 1.00 0.00 C ATOM 319 C CYS A 23 6.463 -4.806 -4.178 1.00 0.00 C ATOM 320 O CYS A 23 6.400 -3.641 -3.792 1.00 0.00 O ATOM 321 CB CYS A 23 4.237 -5.661 -3.467 1.00 0.00 C ATOM 322 SG CYS A 23 3.394 -4.072 -3.084 1.00 0.00 S ATOM 0 H CYS A 23 5.516 -7.566 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 23 4.649 -4.915 -5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.494 -6.422 -3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.780 -6.009 -2.589 1.00 0.00 H new ATOM 327 N ASP A 24 7.644 -5.469 -4.245 1.00 0.00 N ATOM 328 CA ASP A 24 8.908 -4.803 -4.014 1.00 0.00 C ATOM 329 C ASP A 24 9.062 -3.721 -5.060 1.00 0.00 C ATOM 330 O ASP A 24 9.275 -2.560 -4.717 1.00 0.00 O ATOM 331 CB ASP A 24 10.120 -5.773 -4.016 1.00 0.00 C ATOM 332 CG ASP A 24 11.393 -5.087 -3.512 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.370 -4.570 -2.364 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.400 -5.080 -4.270 1.00 0.00 O ATOM 0 H ASP A 24 7.726 -6.463 -4.458 1.00 0.00 H new ATOM 0 HA ASP A 24 8.897 -4.369 -3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.898 -6.635 -3.387 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.284 -6.149 -5.026 1.00 0.00 H new ATOM 339 N THR A 25 8.854 -4.051 -6.357 1.00 0.00 N ATOM 340 CA THR A 25 8.807 -3.041 -7.391 1.00 0.00 C ATOM 341 C THR A 25 7.685 -2.027 -7.213 1.00 0.00 C ATOM 342 O THR A 25 7.929 -0.833 -7.399 1.00 0.00 O ATOM 343 CB THR A 25 8.776 -3.611 -8.799 1.00 0.00 C ATOM 344 OG1 THR A 25 8.158 -4.895 -8.862 1.00 0.00 O ATOM 345 CG2 THR A 25 10.235 -3.770 -9.277 1.00 0.00 C ATOM 0 H THR A 25 8.719 -5.006 -6.690 1.00 0.00 H new ATOM 0 HA THR A 25 9.751 -2.510 -7.267 1.00 0.00 H new ATOM 0 HB THR A 25 8.197 -2.929 -9.422 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.428 -4.939 -8.210 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.244 -4.178 -10.288 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.727 -2.797 -9.274 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.766 -4.447 -8.607 1.00 0.00 H new ATOM 353 N LEU A 26 6.445 -2.447 -6.845 1.00 0.00 N ATOM 354 CA LEU A 26 5.316 -1.532 -6.720 1.00 0.00 C ATOM 355 C LEU A 26 5.546 -0.559 -5.599 1.00 0.00 C ATOM 356 O LEU A 26 5.201 0.614 -5.706 1.00 0.00 O ATOM 357 CB LEU A 26 3.954 -2.189 -6.389 1.00 0.00 C ATOM 358 CG LEU A 26 3.141 -2.808 -7.557 1.00 0.00 C ATOM 359 CD1 LEU A 26 3.941 -3.442 -8.711 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.097 -3.792 -6.994 1.00 0.00 C ATOM 0 H LEU A 26 6.218 -3.419 -6.633 1.00 0.00 H new ATOM 0 HA LEU A 26 5.263 -1.075 -7.708 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.132 -2.973 -5.653 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.328 -1.437 -5.908 1.00 0.00 H new ATOM 0 HG LEU A 26 2.662 -1.956 -8.040 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.252 -3.836 -9.458 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.580 -2.687 -9.169 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.558 -4.253 -8.324 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.526 -4.226 -7.815 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.604 -4.585 -6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.421 -3.261 -6.323 1.00 0.00 H new ATOM 372 N CYS A 27 6.134 -1.022 -4.477 1.00 0.00 N ATOM 373 CA CYS A 27 6.442 -0.185 -3.340 1.00 0.00 C ATOM 374 C CYS A 27 7.435 0.865 -3.775 1.00 0.00 C ATOM 375 O CYS A 27 7.197 2.058 -3.579 1.00 0.00 O ATOM 376 CB CYS A 27 6.971 -1.031 -2.145 1.00 0.00 C ATOM 377 SG CYS A 27 7.056 -0.192 -0.538 1.00 0.00 S ATOM 0 H CYS A 27 6.403 -1.998 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 27 5.537 0.308 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.333 -1.909 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.969 -1.390 -2.396 1.00 0.00 H new ATOM 382 N LYS A 28 8.523 0.443 -4.467 1.00 0.00 N ATOM 383 CA LYS A 28 9.585 1.320 -4.916 1.00 0.00 C ATOM 384 C LYS A 28 9.077 2.422 -5.802 1.00 0.00 C ATOM 385 O LYS A 28 9.373 3.590 -5.553 1.00 0.00 O ATOM 386 CB LYS A 28 10.711 0.583 -5.678 1.00 0.00 C ATOM 387 CG LYS A 28 11.625 -0.233 -4.752 1.00 0.00 C ATOM 388 CD LYS A 28 12.720 -0.992 -5.515 1.00 0.00 C ATOM 389 CE LYS A 28 13.643 -1.785 -4.583 1.00 0.00 C ATOM 390 NZ LYS A 28 14.687 -2.507 -5.346 1.00 0.00 N ATOM 0 H LYS A 28 8.670 -0.533 -4.722 1.00 0.00 H new ATOM 0 HA LYS A 28 9.994 1.735 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.267 -0.081 -6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.311 1.312 -6.223 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.090 0.435 -4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.022 -0.944 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.256 -1.674 -6.228 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.314 -0.283 -6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.113 -1.107 -3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.054 -2.497 -4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.296 -3.034 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.237 -3.171 -6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.263 -1.824 -5.878 1.00 0.00 H new ATOM 404 N GLU A 29 8.276 2.093 -6.842 1.00 0.00 N ATOM 405 CA GLU A 29 7.837 3.064 -7.829 1.00 0.00 C ATOM 406 C GLU A 29 6.857 4.071 -7.265 1.00 0.00 C ATOM 407 O GLU A 29 6.547 5.066 -7.919 1.00 0.00 O ATOM 408 CB GLU A 29 7.216 2.399 -9.087 1.00 0.00 C ATOM 409 CG GLU A 29 5.931 1.603 -8.809 1.00 0.00 C ATOM 410 CD GLU A 29 5.502 0.795 -10.034 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.298 -0.076 -10.479 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.365 1.025 -10.525 1.00 0.00 O ATOM 0 H GLU A 29 7.926 1.149 -7.006 1.00 0.00 H new ATOM 0 HA GLU A 29 8.745 3.590 -8.124 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.999 3.173 -9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.954 1.732 -9.533 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.092 0.931 -7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.132 2.287 -8.524 1.00 0.00 H new ATOM 419 N LYS A 30 6.352 3.837 -6.033 1.00 0.00 N ATOM 420 CA LYS A 30 5.479 4.753 -5.340 1.00 0.00 C ATOM 421 C LYS A 30 6.261 5.536 -4.315 1.00 0.00 C ATOM 422 O LYS A 30 5.718 6.444 -3.687 1.00 0.00 O ATOM 423 CB LYS A 30 4.321 4.010 -4.633 1.00 0.00 C ATOM 424 CG LYS A 30 3.376 3.239 -5.581 1.00 0.00 C ATOM 425 CD LYS A 30 2.192 4.039 -6.168 1.00 0.00 C ATOM 426 CE LYS A 30 2.538 5.126 -7.199 1.00 0.00 C ATOM 427 NZ LYS A 30 3.316 4.577 -8.334 1.00 0.00 N ATOM 0 H LYS A 30 6.555 2.989 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 30 5.054 5.428 -6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.743 3.309 -3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.735 4.734 -4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.967 2.847 -6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.975 2.381 -5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.503 3.335 -6.634 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.657 4.510 -5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.620 5.579 -7.573 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.110 5.918 -6.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.047 5.069 -9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.332 4.715 -8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.117 3.561 -8.432 1.00 0.00 H new ATOM 441 N GLY A 31 7.566 5.230 -4.136 1.00 0.00 N ATOM 442 CA GLY A 31 8.448 5.981 -3.268 1.00 0.00 C ATOM 443 C GLY A 31 8.729 5.198 -2.025 1.00 0.00 C ATOM 444 O GLY A 31 9.429 5.658 -1.124 1.00 0.00 O ATOM 0 H GLY A 31 8.022 4.446 -4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.381 6.203 -3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.992 6.937 -3.011 1.00 0.00 H new ATOM 448 N GLY A 32 8.190 3.967 -1.926 1.00 0.00 N ATOM 449 CA GLY A 32 8.311 3.161 -0.741 1.00 0.00 C ATOM 450 C GLY A 32 9.690 2.594 -0.710 1.00 0.00 C ATOM 451 O GLY A 32 10.106 1.847 -1.595 1.00 0.00 O ATOM 0 H GLY A 32 7.662 3.522 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.126 3.762 0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.570 2.362 -0.746 1.00 0.00 H new ATOM 455 N THR A 33 10.457 3.020 0.308 1.00 0.00 N ATOM 456 CA THR A 33 11.893 2.941 0.281 1.00 0.00 C ATOM 457 C THR A 33 12.292 1.750 1.129 1.00 0.00 C ATOM 458 O THR A 33 13.449 1.337 1.176 1.00 0.00 O ATOM 459 CB THR A 33 12.464 4.284 0.718 1.00 0.00 C ATOM 460 OG1 THR A 33 11.959 5.321 -0.129 1.00 0.00 O ATOM 461 CG2 THR A 33 14.002 4.322 0.613 1.00 0.00 C ATOM 0 H THR A 33 10.080 3.426 1.165 1.00 0.00 H new ATOM 0 HA THR A 33 12.307 2.768 -0.713 1.00 0.00 H new ATOM 0 HB THR A 33 12.168 4.429 1.757 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.983 5.253 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.365 5.298 0.935 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.429 3.548 1.250 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.301 4.147 -0.421 1.00 0.00 H new ATOM 469 N SER A 34 11.311 1.118 1.794 1.00 0.00 N ATOM 470 CA SER A 34 11.444 -0.197 2.353 1.00 0.00 C ATOM 471 C SER A 34 9.988 -0.522 2.433 1.00 0.00 C ATOM 472 O SER A 34 9.170 0.375 2.203 1.00 0.00 O ATOM 473 CB SER A 34 12.167 -0.265 3.724 1.00 0.00 C ATOM 474 OG SER A 34 12.148 0.998 4.380 1.00 0.00 O ATOM 0 H SER A 34 10.392 1.533 1.950 1.00 0.00 H new ATOM 0 HA SER A 34 12.072 -0.881 1.781 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.686 -1.012 4.355 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.198 -0.587 3.579 1.00 0.00 H new ATOM 0 HG SER A 34 12.609 0.926 5.242 1.00 0.00 H new ATOM 480 N GLY A 35 9.601 -1.783 2.713 1.00 0.00 N ATOM 481 CA GLY A 35 8.219 -2.137 2.670 1.00 0.00 C ATOM 482 C GLY A 35 8.192 -3.518 3.199 1.00 0.00 C ATOM 483 O GLY A 35 9.243 -4.024 3.593 1.00 0.00 O ATOM 0 H GLY A 35 10.234 -2.542 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.615 -1.464 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.825 -2.090 1.655 1.00 0.00 H new ATOM 487 N HIS A 36 6.997 -4.135 3.232 1.00 0.00 N ATOM 488 CA HIS A 36 6.744 -5.429 3.794 1.00 0.00 C ATOM 489 C HIS A 36 5.419 -5.663 3.139 1.00 0.00 C ATOM 490 O HIS A 36 5.063 -4.903 2.241 1.00 0.00 O ATOM 491 CB HIS A 36 6.574 -5.473 5.338 1.00 0.00 C ATOM 492 CG HIS A 36 7.785 -4.999 6.098 1.00 0.00 C ATOM 493 ND1 HIS A 36 7.879 -3.746 6.647 1.00 0.00 N ATOM 494 CD2 HIS A 36 8.948 -5.638 6.369 1.00 0.00 C ATOM 495 CE1 HIS A 36 9.064 -3.632 7.231 1.00 0.00 C ATOM 496 NE2 HIS A 36 9.732 -4.767 7.078 1.00 0.00 N ATOM 0 H HIS A 36 6.157 -3.706 2.844 1.00 0.00 H new ATOM 0 HA HIS A 36 7.554 -6.140 3.632 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.718 -4.858 5.617 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.345 -6.495 5.640 1.00 0.00 H new ATOM 0 HD1 HIS A 36 7.159 -3.024 6.612 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.208 -6.646 6.080 1.00 0.00 H new ATOM 0 HE1 HIS A 36 9.427 -2.756 7.748 1.00 0.00 H new ATOM 505 N CYS A 37 4.620 -6.659 3.561 1.00 0.00 N ATOM 506 CA CYS A 37 3.288 -6.859 3.063 1.00 0.00 C ATOM 507 C CYS A 37 2.710 -7.571 4.230 1.00 0.00 C ATOM 508 O CYS A 37 3.487 -8.038 5.066 1.00 0.00 O ATOM 509 CB CYS A 37 3.177 -7.774 1.817 1.00 0.00 C ATOM 510 SG CYS A 37 3.916 -6.986 0.356 1.00 0.00 S ATOM 0 H CYS A 37 4.902 -7.342 4.264 1.00 0.00 H new ATOM 0 HA CYS A 37 2.822 -5.930 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.676 -8.723 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.129 -8.000 1.621 1.00 0.00 H new ATOM 515 N GLY A 38 1.369 -7.663 4.344 1.00 0.00 N ATOM 516 CA GLY A 38 0.814 -8.328 5.478 1.00 0.00 C ATOM 517 C GLY A 38 -0.646 -8.216 5.257 1.00 0.00 C ATOM 518 O GLY A 38 -1.090 -7.701 4.226 1.00 0.00 O ATOM 0 H GLY A 38 0.694 -7.291 3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.134 -9.369 5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.117 -7.853 6.411 1.00 0.00 H new ATOM 522 N PHE A 39 -1.426 -8.706 6.233 1.00 0.00 N ATOM 523 CA PHE A 39 -2.849 -8.690 6.205 1.00 0.00 C ATOM 524 C PHE A 39 -3.061 -8.486 7.661 1.00 0.00 C ATOM 525 O PHE A 39 -2.288 -9.019 8.457 1.00 0.00 O ATOM 526 CB PHE A 39 -3.449 -10.058 5.773 1.00 0.00 C ATOM 527 CG PHE A 39 -4.956 -10.090 5.705 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.674 -9.151 4.945 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.667 -11.119 6.351 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.064 -9.257 4.808 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.058 -11.216 6.224 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.759 -10.292 5.444 1.00 0.00 C ATOM 0 H PHE A 39 -1.046 -9.132 7.078 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.297 -7.973 5.518 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.049 -10.323 4.794 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.114 -10.824 6.472 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.149 -8.340 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.134 -11.841 6.951 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.602 -8.537 4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.591 -12.007 6.730 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.830 -10.376 5.333 1.00 0.00 H new ATOM 542 N LYS A 40 -4.082 -7.699 8.021 1.00 0.00 N ATOM 543 CA LYS A 40 -4.501 -7.490 9.376 1.00 0.00 C ATOM 544 C LYS A 40 -5.836 -6.899 9.074 1.00 0.00 C ATOM 545 O LYS A 40 -6.154 -5.771 9.441 1.00 0.00 O ATOM 546 CB LYS A 40 -3.603 -6.501 10.164 1.00 0.00 C ATOM 547 CG LYS A 40 -3.961 -6.350 11.654 1.00 0.00 C ATOM 548 CD LYS A 40 -2.970 -5.477 12.446 1.00 0.00 C ATOM 549 CE LYS A 40 -2.994 -3.994 12.046 1.00 0.00 C ATOM 550 NZ LYS A 40 -1.994 -3.219 12.819 1.00 0.00 N ATOM 0 H LYS A 40 -4.644 -7.183 7.343 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.477 -8.374 10.013 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.567 -6.831 10.085 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.662 -5.521 9.690 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.958 -5.917 11.736 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.004 -7.339 12.110 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.196 -5.561 13.509 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.962 -5.866 12.302 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.789 -3.898 10.980 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.989 -3.583 12.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.030 -2.220 12.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.206 -3.294 13.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.043 -3.598 12.635 1.00 0.00 H new ATOM 564 N VAL A 41 -6.611 -7.657 8.263 1.00 0.00 N ATOM 565 CA VAL A 41 -7.729 -7.188 7.500 1.00 0.00 C ATOM 566 C VAL A 41 -7.240 -6.080 6.587 1.00 0.00 C ATOM 567 O VAL A 41 -6.104 -6.130 6.106 1.00 0.00 O ATOM 568 CB VAL A 41 -8.985 -6.940 8.330 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.246 -7.114 7.454 1.00 0.00 C ATOM 570 CG2 VAL A 41 -9.045 -7.948 9.507 1.00 0.00 C ATOM 0 H VAL A 41 -6.443 -8.655 8.136 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.115 -7.969 6.845 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.950 -5.922 8.717 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.136 -6.935 8.057 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.217 -6.402 6.629 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.276 -8.129 7.057 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.944 -7.766 10.096 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.068 -8.965 9.115 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.166 -7.823 10.139 1.00 0.00 H new ATOM 580 N GLY A 42 -8.093 -5.083 6.322 1.00 0.00 N ATOM 581 CA GLY A 42 -7.855 -4.059 5.361 1.00 0.00 C ATOM 582 C GLY A 42 -9.043 -4.269 4.503 1.00 0.00 C ATOM 583 O GLY A 42 -10.164 -4.337 5.002 1.00 0.00 O ATOM 0 H GLY A 42 -8.989 -4.985 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.826 -3.064 5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.917 -4.196 4.823 1.00 0.00 H new ATOM 587 N HIS A 43 -8.816 -4.418 3.195 1.00 0.00 N ATOM 588 CA HIS A 43 -9.835 -4.673 2.219 1.00 0.00 C ATOM 589 C HIS A 43 -9.522 -5.995 1.572 1.00 0.00 C ATOM 590 O HIS A 43 -10.329 -6.543 0.828 1.00 0.00 O ATOM 591 CB HIS A 43 -9.847 -3.591 1.114 1.00 0.00 C ATOM 592 CG HIS A 43 -9.978 -2.169 1.607 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.865 -1.126 0.734 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.125 -1.633 2.844 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.927 0.008 1.415 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.088 -0.269 2.700 1.00 0.00 N ATOM 0 H HIS A 43 -7.881 -4.359 2.791 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.806 -4.672 2.714 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.927 -3.675 0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.672 -3.800 0.432 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.248 -2.177 3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.857 0.999 0.991 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -10.170 0.414 3.453 1.00 0.00 H new ATOM 605 N GLY A 44 -8.328 -6.559 1.834 1.00 0.00 N ATOM 606 CA GLY A 44 -7.899 -7.774 1.230 1.00 0.00 C ATOM 607 C GLY A 44 -6.502 -7.774 1.726 1.00 0.00 C ATOM 608 O GLY A 44 -6.174 -6.925 2.563 1.00 0.00 O ATOM 0 H GLY A 44 -7.649 -6.158 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.469 -8.640 1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.963 -7.753 0.142 1.00 0.00 H new ATOM 612 N LEU A 45 -5.654 -8.691 1.195 1.00 0.00 N ATOM 613 CA LEU A 45 -4.224 -8.787 1.432 1.00 0.00 C ATOM 614 C LEU A 45 -3.655 -7.498 0.899 1.00 0.00 C ATOM 615 O LEU A 45 -4.003 -7.119 -0.217 1.00 0.00 O ATOM 616 CB LEU A 45 -3.660 -10.030 0.671 1.00 0.00 C ATOM 617 CG LEU A 45 -2.172 -10.461 0.833 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.163 -9.507 0.177 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.752 -10.806 2.272 1.00 0.00 C ATOM 0 H LEU A 45 -5.986 -9.415 0.557 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.967 -8.919 2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.273 -10.885 0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.829 -9.858 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.137 -11.395 0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.152 -9.881 0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.362 -9.446 -0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.258 -8.516 0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.701 -11.094 2.285 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.898 -9.936 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.359 -11.633 2.640 1.00 0.00 H new ATOM 631 N ALA A 46 -2.842 -6.777 1.706 1.00 0.00 N ATOM 632 CA ALA A 46 -2.467 -5.413 1.422 1.00 0.00 C ATOM 633 C ALA A 46 -0.982 -5.418 1.280 1.00 0.00 C ATOM 634 O ALA A 46 -0.346 -6.427 1.584 1.00 0.00 O ATOM 635 CB ALA A 46 -2.856 -4.461 2.568 1.00 0.00 C ATOM 0 H ALA A 46 -2.439 -7.144 2.568 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.979 -5.063 0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.556 -3.444 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.935 -4.494 2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.353 -4.770 3.484 1.00 0.00 H new ATOM 641 N CYS A 47 -0.357 -4.299 0.835 1.00 0.00 N ATOM 642 CA CYS A 47 1.091 -4.303 0.715 1.00 0.00 C ATOM 643 C CYS A 47 1.464 -3.306 1.768 1.00 0.00 C ATOM 644 O CYS A 47 0.561 -2.630 2.247 1.00 0.00 O ATOM 645 CB CYS A 47 1.525 -3.949 -0.730 1.00 0.00 C ATOM 646 SG CYS A 47 3.315 -3.899 -1.062 1.00 0.00 S ATOM 0 H CYS A 47 -0.821 -3.430 0.569 1.00 0.00 H new ATOM 0 HA CYS A 47 1.589 -5.260 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.074 -4.674 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.106 -2.975 -0.981 1.00 0.00 H new ATOM 651 N TRP A 48 2.742 -3.176 2.194 1.00 0.00 N ATOM 652 CA TRP A 48 3.107 -2.230 3.223 1.00 0.00 C ATOM 653 C TRP A 48 4.297 -1.542 2.643 1.00 0.00 C ATOM 654 O TRP A 48 5.048 -2.146 1.880 1.00 0.00 O ATOM 655 CB TRP A 48 3.399 -2.910 4.603 1.00 0.00 C ATOM 656 CG TRP A 48 4.108 -2.083 5.672 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.419 -1.698 5.681 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.520 -1.525 6.863 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.675 -0.891 6.756 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.524 -0.763 7.499 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.240 -1.605 7.397 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.255 -0.055 8.668 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.967 -0.897 8.576 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.959 -0.129 9.202 1.00 0.00 C ATOM 0 H TRP A 48 3.522 -3.723 1.829 1.00 0.00 H new ATOM 0 HA TRP A 48 2.301 -1.538 3.465 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.449 -3.247 5.017 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.999 -3.800 4.416 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.151 -1.990 4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.572 -0.456 6.971 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.475 -2.197 6.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.022 0.534 9.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.978 -0.944 9.008 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.723 0.412 10.106 1.00 0.00 H new ATOM 675 N CYS A 49 4.495 -0.251 2.986 1.00 0.00 N ATOM 676 CA CYS A 49 5.618 0.506 2.510 1.00 0.00 C ATOM 677 C CYS A 49 6.017 1.355 3.672 1.00 0.00 C ATOM 678 O CYS A 49 5.187 1.652 4.535 1.00 0.00 O ATOM 679 CB CYS A 49 5.301 1.421 1.310 1.00 0.00 C ATOM 680 SG CYS A 49 5.172 0.494 -0.243 1.00 0.00 S ATOM 0 H CYS A 49 3.870 0.272 3.599 1.00 0.00 H new ATOM 0 HA CYS A 49 6.391 -0.175 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.365 1.949 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.080 2.177 1.216 1.00 0.00 H new ATOM 685 N ASN A 50 7.311 1.742 3.704 1.00 0.00 N ATOM 686 CA ASN A 50 7.883 2.633 4.676 1.00 0.00 C ATOM 687 C ASN A 50 8.405 3.776 3.853 1.00 0.00 C ATOM 688 O ASN A 50 9.049 3.560 2.823 1.00 0.00 O ATOM 689 CB ASN A 50 9.104 2.043 5.446 1.00 0.00 C ATOM 690 CG ASN A 50 8.704 1.467 6.811 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.888 0.545 6.915 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.312 2.017 7.905 1.00 0.00 N ATOM 0 H ASN A 50 7.992 1.417 3.018 1.00 0.00 H new ATOM 0 HA ASN A 50 7.131 2.877 5.426 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.567 1.261 4.845 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.853 2.822 5.587 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.096 1.667 8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.982 2.777 7.788 1.00 0.00 H new ATOM 699 N ALA A 51 8.149 5.017 4.337 1.00 0.00 N ATOM 700 CA ALA A 51 8.639 6.276 3.833 1.00 0.00 C ATOM 701 C ALA A 51 7.970 6.600 2.539 1.00 0.00 C ATOM 702 O ALA A 51 8.626 6.835 1.530 1.00 0.00 O ATOM 703 CB ALA A 51 10.173 6.394 3.707 1.00 0.00 C ATOM 0 H ALA A 51 7.548 5.147 5.150 1.00 0.00 H new ATOM 0 HA ALA A 51 8.378 7.012 4.594 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.431 7.379 3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.630 6.259 4.687 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.542 5.628 3.026 1.00 0.00 H new ATOM 709 N LEU A 52 6.622 6.640 2.557 1.00 0.00 N ATOM 710 CA LEU A 52 5.869 7.007 1.383 1.00 0.00 C ATOM 711 C LEU A 52 5.647 8.483 1.504 1.00 0.00 C ATOM 712 O LEU A 52 5.289 8.913 2.603 1.00 0.00 O ATOM 713 CB LEU A 52 4.465 6.367 1.261 1.00 0.00 C ATOM 714 CG LEU A 52 4.473 4.924 0.717 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.064 4.314 0.797 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.006 4.832 -0.727 1.00 0.00 C ATOM 0 H LEU A 52 6.053 6.421 3.375 1.00 0.00 H new ATOM 0 HA LEU A 52 6.436 6.669 0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.990 6.371 2.242 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.851 6.986 0.607 1.00 0.00 H new ATOM 0 HG LEU A 52 5.156 4.355 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.086 3.295 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.732 4.300 1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.374 4.913 0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.988 3.793 -1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.378 5.432 -1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.029 5.206 -0.762 1.00 0.00 H new ATOM 728 N PRO A 53 5.807 9.299 0.467 1.00 0.00 N ATOM 729 CA PRO A 53 5.533 10.720 0.555 1.00 0.00 C ATOM 730 C PRO A 53 4.067 11.003 0.770 1.00 0.00 C ATOM 731 O PRO A 53 3.230 10.112 0.638 1.00 0.00 O ATOM 732 CB PRO A 53 5.984 11.268 -0.805 1.00 0.00 C ATOM 733 CG PRO A 53 7.100 10.318 -1.243 1.00 0.00 C ATOM 734 CD PRO A 53 6.591 8.971 -0.730 1.00 0.00 C ATOM 0 HA PRO A 53 6.047 11.177 1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.164 11.276 -1.523 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.344 12.293 -0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.235 10.318 -2.325 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.060 10.586 -0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.979 8.468 -1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.417 8.301 -0.491 1.00 0.00 H new ATOM 742 N ASP A 54 3.735 12.262 1.089 1.00 0.00 N ATOM 743 CA ASP A 54 2.413 12.648 1.514 1.00 0.00 C ATOM 744 C ASP A 54 1.422 12.693 0.380 1.00 0.00 C ATOM 745 O ASP A 54 0.229 12.883 0.605 1.00 0.00 O ATOM 746 CB ASP A 54 2.414 14.051 2.156 1.00 0.00 C ATOM 747 CG ASP A 54 3.230 14.054 3.451 1.00 0.00 C ATOM 748 OD1 ASP A 54 4.486 13.978 3.368 1.00 0.00 O ATOM 749 OD2 ASP A 54 2.607 14.135 4.543 1.00 0.00 O ATOM 0 H ASP A 54 4.396 13.038 1.054 1.00 0.00 H new ATOM 0 HA ASP A 54 2.117 11.884 2.233 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.830 14.776 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.390 14.361 2.365 1.00 0.00 H new ATOM 754 N ASN A 55 1.891 12.516 -0.872 1.00 0.00 N ATOM 755 CA ASN A 55 1.042 12.534 -2.040 1.00 0.00 C ATOM 756 C ASN A 55 0.612 11.137 -2.386 1.00 0.00 C ATOM 757 O ASN A 55 -0.061 10.937 -3.395 1.00 0.00 O ATOM 758 CB ASN A 55 1.730 13.148 -3.295 1.00 0.00 C ATOM 759 CG ASN A 55 3.017 12.395 -3.672 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.061 12.662 -3.068 1.00 0.00 O ATOM 761 ND2 ASN A 55 2.924 11.438 -4.639 1.00 0.00 N ATOM 0 H ASN A 55 2.876 12.357 -1.083 1.00 0.00 H new ATOM 0 HA ASN A 55 0.190 13.162 -1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.037 13.125 -4.136 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.965 14.195 -3.104 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.747 10.895 -4.900 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.031 11.265 -5.101 1.00 0.00 H new ATOM 768 N VAL A 56 1.012 10.125 -1.591 1.00 0.00 N ATOM 769 CA VAL A 56 0.697 8.754 -1.878 1.00 0.00 C ATOM 770 C VAL A 56 -0.447 8.447 -0.967 1.00 0.00 C ATOM 771 O VAL A 56 -0.405 8.794 0.211 1.00 0.00 O ATOM 772 CB VAL A 56 1.853 7.805 -1.600 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.548 6.420 -2.211 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.144 8.433 -2.174 1.00 0.00 C ATOM 0 H VAL A 56 1.559 10.257 -0.741 1.00 0.00 H new ATOM 0 HA VAL A 56 0.469 8.620 -2.935 1.00 0.00 H new ATOM 0 HB VAL A 56 1.991 7.655 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.378 5.743 -2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.637 6.019 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.413 6.519 -3.288 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.987 7.768 -1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.031 8.580 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.326 9.394 -1.694 1.00 0.00 H new ATOM 784 N GLY A 57 -1.509 7.802 -1.486 1.00 0.00 N ATOM 785 CA GLY A 57 -2.667 7.483 -0.694 1.00 0.00 C ATOM 786 C GLY A 57 -2.507 6.058 -0.300 1.00 0.00 C ATOM 787 O GLY A 57 -1.860 5.276 -1.002 1.00 0.00 O ATOM 0 H GLY A 57 -1.569 7.499 -2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.730 8.127 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.584 7.631 -1.265 1.00 0.00 H new ATOM 791 N ILE A 58 -3.081 5.690 0.859 1.00 0.00 N ATOM 792 CA ILE A 58 -2.856 4.421 1.477 1.00 0.00 C ATOM 793 C ILE A 58 -4.199 4.031 2.010 1.00 0.00 C ATOM 794 O ILE A 58 -5.199 4.628 1.611 1.00 0.00 O ATOM 795 CB ILE A 58 -1.784 4.464 2.556 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.034 5.545 3.631 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.410 4.638 1.865 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.998 5.474 4.752 1.00 0.00 C ATOM 0 H ILE A 58 -3.719 6.291 1.380 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.465 3.689 0.770 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.810 3.524 3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.004 6.532 3.169 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.033 5.419 4.049 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.375 4.672 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.232 3.798 1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.405 5.567 1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.206 6.249 5.489 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.046 4.496 5.231 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.002 5.626 4.337 1.00 0.00 H new ATOM 810 N ILE A 59 -4.269 2.996 2.891 1.00 0.00 N ATOM 811 CA ILE A 59 -5.528 2.446 3.334 1.00 0.00 C ATOM 812 C ILE A 59 -6.156 3.440 4.264 1.00 0.00 C ATOM 813 O ILE A 59 -5.477 4.078 5.070 1.00 0.00 O ATOM 814 CB ILE A 59 -5.492 1.096 4.061 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.277 0.214 3.720 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.805 0.332 3.783 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.111 -0.143 2.248 1.00 0.00 C ATOM 0 H ILE A 59 -3.450 2.542 3.295 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.084 2.255 2.416 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.390 1.323 5.122 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.375 0.726 4.055 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.350 -0.710 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.783 -0.628 4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.650 0.918 4.144 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.909 0.166 2.711 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.225 -0.766 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.990 -0.689 1.905 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.999 0.770 1.663 1.00 0.00 H new ATOM 829 N VAL A 60 -7.482 3.572 4.130 1.00 0.00 N ATOM 830 CA VAL A 60 -8.368 4.437 4.828 1.00 0.00 C ATOM 831 C VAL A 60 -9.534 3.485 4.794 1.00 0.00 C ATOM 832 O VAL A 60 -9.534 2.560 3.978 1.00 0.00 O ATOM 833 CB VAL A 60 -8.594 5.721 4.019 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.934 6.422 4.317 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.388 6.659 4.245 1.00 0.00 C ATOM 0 H VAL A 60 -7.988 3.003 3.451 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.087 4.818 5.810 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.665 5.447 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.018 7.321 3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.757 5.747 4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.975 6.695 5.371 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.531 7.578 3.677 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.306 6.897 5.306 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.475 6.165 3.912 1.00 0.00 H new ATOM 845 N GLU A 61 -10.553 3.640 5.654 1.00 0.00 N ATOM 846 CA GLU A 61 -11.748 2.871 5.547 1.00 0.00 C ATOM 847 C GLU A 61 -12.649 3.831 6.242 1.00 0.00 C ATOM 848 O GLU A 61 -12.155 4.722 6.936 1.00 0.00 O ATOM 849 CB GLU A 61 -11.676 1.476 6.208 1.00 0.00 C ATOM 850 CG GLU A 61 -12.899 0.577 5.959 1.00 0.00 C ATOM 851 CD GLU A 61 -12.616 -0.824 6.501 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.659 -1.470 5.994 1.00 0.00 O ATOM 853 OE2 GLU A 61 -13.350 -1.265 7.425 1.00 0.00 O ATOM 0 H GLU A 61 -10.548 4.303 6.429 1.00 0.00 H new ATOM 0 HA GLU A 61 -12.039 2.578 4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.786 0.963 5.844 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.551 1.606 7.283 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.779 0.997 6.447 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.118 0.529 4.892 1.00 0.00 H new ATOM 860 N GLY A 62 -13.959 3.736 5.969 1.00 0.00 N ATOM 861 CA GLY A 62 -14.930 4.762 6.256 1.00 0.00 C ATOM 862 C GLY A 62 -15.597 4.871 4.927 1.00 0.00 C ATOM 863 O GLY A 62 -16.817 4.844 4.797 1.00 0.00 O ATOM 0 H GLY A 62 -14.368 2.912 5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.622 4.471 7.046 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.467 5.698 6.567 1.00 0.00 H new ATOM 867 N GLU A 63 -14.731 4.903 3.891 1.00 0.00 N ATOM 868 CA GLU A 63 -15.036 4.514 2.544 1.00 0.00 C ATOM 869 C GLU A 63 -14.490 3.096 2.516 1.00 0.00 C ATOM 870 O GLU A 63 -14.542 2.395 3.526 1.00 0.00 O ATOM 871 CB GLU A 63 -14.331 5.449 1.527 1.00 0.00 C ATOM 872 CG GLU A 63 -14.880 5.401 0.087 1.00 0.00 C ATOM 873 CD GLU A 63 -13.993 6.266 -0.808 1.00 0.00 C ATOM 874 OE1 GLU A 63 -12.776 5.954 -0.910 1.00 0.00 O ATOM 875 OE2 GLU A 63 -14.517 7.248 -1.399 1.00 0.00 O ATOM 0 H GLU A 63 -13.767 5.217 4.001 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.090 4.575 2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.405 6.474 1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.271 5.195 1.501 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.895 4.374 -0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.908 5.763 0.063 1.00 0.00 H new ATOM 882 N LYS A 64 -13.912 2.642 1.393 1.00 0.00 N ATOM 883 CA LYS A 64 -13.254 1.383 1.274 1.00 0.00 C ATOM 884 C LYS A 64 -12.637 1.647 -0.060 1.00 0.00 C ATOM 885 O LYS A 64 -12.459 2.819 -0.401 1.00 0.00 O ATOM 886 CB LYS A 64 -14.169 0.129 1.303 1.00 0.00 C ATOM 887 CG LYS A 64 -13.442 -1.146 1.773 1.00 0.00 C ATOM 888 CD LYS A 64 -14.380 -2.340 2.012 1.00 0.00 C ATOM 889 CE LYS A 64 -13.663 -3.605 2.510 1.00 0.00 C ATOM 890 NZ LYS A 64 -13.010 -3.387 3.824 1.00 0.00 N ATOM 0 H LYS A 64 -13.904 3.180 0.526 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.590 1.120 2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.015 0.320 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.575 -0.039 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.697 -1.424 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.904 -0.928 2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.138 -2.054 2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.901 -2.572 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.381 -4.421 2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.915 -3.911 1.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -12.426 -4.214 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.408 -2.540 3.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.737 -3.254 4.555 1.00 0.00 H new ATOM 904 N CYS A 65 -12.323 0.594 -0.838 1.00 0.00 N ATOM 905 CA CYS A 65 -11.700 0.662 -2.140 1.00 0.00 C ATOM 906 C CYS A 65 -12.561 1.445 -3.081 1.00 0.00 C ATOM 907 O CYS A 65 -13.778 1.273 -3.111 1.00 0.00 O ATOM 908 CB CYS A 65 -11.418 -0.772 -2.692 1.00 0.00 C ATOM 909 SG CYS A 65 -10.533 -0.970 -4.284 1.00 0.00 S ATOM 0 H CYS A 65 -12.513 -0.365 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.742 1.174 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.848 -1.308 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.378 -1.280 -2.787 1.00 0.00 H new ATOM 914 N HIS A 66 -11.926 2.360 -3.843 1.00 0.00 N ATOM 915 CA HIS A 66 -12.618 3.209 -4.778 1.00 0.00 C ATOM 916 C HIS A 66 -12.830 2.443 -6.062 1.00 0.00 C ATOM 917 O HIS A 66 -12.745 1.216 -6.113 1.00 0.00 O ATOM 918 CB HIS A 66 -11.883 4.560 -5.035 1.00 0.00 C ATOM 919 CG HIS A 66 -10.724 4.524 -6.004 1.00 0.00 C ATOM 920 ND1 HIS A 66 -9.635 3.704 -5.864 1.00 0.00 N ATOM 921 CD2 HIS A 66 -10.570 5.189 -7.173 1.00 0.00 C ATOM 922 CE1 HIS A 66 -8.853 3.867 -6.923 1.00 0.00 C ATOM 923 NE2 HIS A 66 -9.395 4.768 -7.729 1.00 0.00 N ATOM 0 H HIS A 66 -10.918 2.515 -3.812 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.580 3.482 -4.344 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -12.613 5.281 -5.403 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -11.517 4.936 -4.080 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.456 3.076 -5.080 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.250 5.918 -7.589 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -7.923 3.348 -7.100 1.00 0.00 H new ATOM 932 N SER A 67 -13.140 3.144 -7.160 1.00 0.00 N ATOM 933 CA SER A 67 -13.230 2.608 -8.476 1.00 0.00 C ATOM 934 C SER A 67 -13.280 3.956 -9.201 1.00 0.00 C ATOM 935 O SER A 67 -13.379 4.973 -8.494 1.00 0.00 O ATOM 936 CB SER A 67 -14.519 1.801 -8.744 1.00 0.00 C ATOM 937 OG SER A 67 -14.482 0.583 -8.009 1.00 0.00 O ATOM 0 H SER A 67 -13.340 4.144 -7.127 1.00 0.00 H new ATOM 0 HA SER A 67 -12.450 1.896 -8.745 1.00 0.00 H new ATOM 0 HB2 SER A 67 -15.393 2.385 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 67 -14.614 1.592 -9.809 1.00 0.00 H new ATOM 0 HG SER A 67 -13.669 0.555 -7.462 1.00 0.00 H new HETATM 943 N NH2 A 68 -13.203 3.968 -10.556 1.00 0.00 N TER 946 NH2 A 68