USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 440 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 NoAdj-H: A 695 HIS HE2 : A 695 HIS NE2 : A 2 ZNZN :(H bumps) USER MOD Set 1.1: A 696 HIS :FLIP no HD1:sc= -8.95! C(o=-17!,f=-14!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -4.97! C(o=-15!,f=-14!) USER MOD Set 2.1: A 665 ASN : amide:sc= -2.99 X(o=-3,f=-3.2!) USER MOD Set 2.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 688 GLN : amide:sc= -2.68 K(o=-3.9,f=-6.2!) USER MOD Set 3.2: A 689 HIS :FLIP no HD1:sc= -1.22 F(o=-5.9,f=-3.9) USER MOD Set 4.1: A 669 LYS NZ :NH3+ -170:sc= 0.00102 (180deg=0) USER MOD Set 4.2: A 671 SER OG : rot 180:sc=0.000404 USER MOD Single : A 659 SER OG : rot 180:sc= 0 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 93:sc= -1.21 USER MOD Single : A 675 SER OG : rot -62:sc= 1.06 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.154 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.774 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0263 USER MOD Single : A 701 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.53) USER MOD Single : A 702 THR OG1 : rot -55:sc= 1.27 USER MOD Single : A 704 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 707 GLN : amide:sc= -0.122 K(o=-0.12,f=-0.64) USER MOD Single : B1101 THR OG1 : rot 20:sc= 0.569 USER MOD Single : B1103 SER OG : rot 180:sc= 0.00345 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0743 USER MOD Single : B1111 SER OG : rot 26:sc= 0.663 USER MOD Single : B1113 LYS NZ :NH3+ -149:sc= -0.373 (180deg=-1.28!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR B1101 -7.248 11.603 6.140 1.00 0.00 N ATOM 2 CA THR B1101 -8.707 11.355 6.282 1.00 0.00 C ATOM 3 C THR B1101 -9.125 10.089 5.540 1.00 0.00 C ATOM 4 O THR B1101 -9.924 10.138 4.605 1.00 0.00 O ATOM 5 CB THR B1101 -9.463 12.566 5.732 1.00 0.00 C ATOM 6 OG1 THR B1101 -8.772 13.767 6.028 1.00 0.00 O ATOM 7 CG2 THR B1101 -10.866 12.696 6.284 1.00 0.00 C ATOM 0 HA THR B1101 -8.946 11.211 7.336 1.00 0.00 H new ATOM 0 HB THR B1101 -9.526 12.402 4.656 1.00 0.00 H new ATOM 0 HG1 THR B1101 -7.834 13.564 6.225 1.00 0.00 H new ATOM 0 HG21 THR B1101 -11.346 13.575 5.854 1.00 0.00 H new ATOM 0 HG22 THR B1101 -11.441 11.806 6.029 1.00 0.00 H new ATOM 0 HG23 THR B1101 -10.822 12.801 7.368 1.00 0.00 H new ATOM 15 N ILE B1102 -8.578 8.954 5.965 1.00 0.00 N ATOM 16 CA ILE B1102 -8.893 7.674 5.344 1.00 0.00 C ATOM 17 C ILE B1102 -9.137 6.599 6.397 1.00 0.00 C ATOM 18 O ILE B1102 -8.721 6.739 7.547 1.00 0.00 O ATOM 19 CB ILE B1102 -7.761 7.210 4.405 1.00 0.00 C ATOM 20 CG1 ILE B1102 -7.323 8.355 3.489 1.00 0.00 C ATOM 21 CG2 ILE B1102 -8.212 6.011 3.585 1.00 0.00 C ATOM 22 CD1 ILE B1102 -6.003 8.103 2.795 1.00 0.00 C ATOM 0 H ILE B1102 -7.914 8.896 6.737 1.00 0.00 H new ATOM 0 HA ILE B1102 -9.801 7.821 4.760 1.00 0.00 H new ATOM 0 HB ILE B1102 -6.907 6.911 5.012 1.00 0.00 H new ATOM 0 HG12 ILE B1102 -8.094 8.522 2.737 1.00 0.00 H new ATOM 0 HG13 ILE B1102 -7.247 9.270 4.076 1.00 0.00 H new ATOM 0 HG21 ILE B1102 -7.402 5.695 2.927 1.00 0.00 H new ATOM 0 HG22 ILE B1102 -8.477 5.192 4.254 1.00 0.00 H new ATOM 0 HG23 ILE B1102 -9.080 6.286 2.986 1.00 0.00 H new ATOM 0 HD11 ILE B1102 -5.756 8.956 2.163 1.00 0.00 H new ATOM 0 HD12 ILE B1102 -5.220 7.965 3.541 1.00 0.00 H new ATOM 0 HD13 ILE B1102 -6.080 7.206 2.181 1.00 0.00 H new ATOM 34 N SER B1103 -9.815 5.528 5.997 1.00 0.00 N ATOM 35 CA SER B1103 -10.116 4.428 6.907 1.00 0.00 C ATOM 36 C SER B1103 -8.840 3.870 7.533 1.00 0.00 C ATOM 37 O SER B1103 -7.732 4.231 7.134 1.00 0.00 O ATOM 38 CB SER B1103 -10.862 3.316 6.167 1.00 0.00 C ATOM 39 OG SER B1103 -11.900 3.847 5.364 1.00 0.00 O ATOM 0 H SER B1103 -10.167 5.398 5.048 1.00 0.00 H new ATOM 0 HA SER B1103 -10.750 4.815 7.705 1.00 0.00 H new ATOM 0 HB2 SER B1103 -10.164 2.758 5.543 1.00 0.00 H new ATOM 0 HB3 SER B1103 -11.279 2.612 6.887 1.00 0.00 H new ATOM 0 HG SER B1103 -12.361 3.117 4.900 1.00 0.00 H new ATOM 45 N ASN B1104 -9.005 2.992 8.515 1.00 0.00 N ATOM 46 CA ASN B1104 -7.867 2.385 9.198 1.00 0.00 C ATOM 47 C ASN B1104 -7.431 1.100 8.493 1.00 0.00 C ATOM 48 O ASN B1104 -8.154 0.104 8.505 1.00 0.00 O ATOM 49 CB ASN B1104 -8.224 2.085 10.654 1.00 0.00 C ATOM 50 CG ASN B1104 -7.605 3.079 11.618 1.00 0.00 C ATOM 51 OD1 ASN B1104 -6.388 3.264 11.642 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.443 3.726 12.421 1.00 0.00 N ATOM 0 H ASN B1104 -9.915 2.684 8.857 1.00 0.00 H new ATOM 0 HA ASN B1104 -7.038 3.092 9.171 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.308 2.098 10.769 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.888 1.080 10.908 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -8.084 4.407 13.091 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.445 3.542 12.368 1.00 0.00 H new ATOM 59 N PRO B1105 -6.239 1.102 7.867 1.00 0.00 N ATOM 60 CA PRO B1105 -5.721 -0.074 7.160 1.00 0.00 C ATOM 61 C PRO B1105 -5.388 -1.223 8.110 1.00 0.00 C ATOM 62 O PRO B1105 -5.048 -0.998 9.272 1.00 0.00 O ATOM 63 CB PRO B1105 -4.448 0.442 6.484 1.00 0.00 C ATOM 64 CG PRO B1105 -4.033 1.617 7.300 1.00 0.00 C ATOM 65 CD PRO B1105 -5.306 2.242 7.798 1.00 0.00 C ATOM 0 HA PRO B1105 -6.454 -0.481 6.463 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.671 -0.322 6.468 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.637 0.726 5.449 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.397 1.311 8.131 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.458 2.324 6.702 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.170 2.710 8.773 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.666 3.016 7.120 1.00 0.00 H new ATOM 73 N PRO B1106 -5.481 -2.473 7.627 1.00 0.00 N ATOM 74 CA PRO B1106 -5.185 -3.658 8.440 1.00 0.00 C ATOM 75 C PRO B1106 -3.811 -3.576 9.101 1.00 0.00 C ATOM 76 O PRO B1106 -3.014 -2.692 8.785 1.00 0.00 O ATOM 77 CB PRO B1106 -5.226 -4.806 7.428 1.00 0.00 C ATOM 78 CG PRO B1106 -6.110 -4.314 6.334 1.00 0.00 C ATOM 79 CD PRO B1106 -5.877 -2.832 6.252 1.00 0.00 C ATOM 0 HA PRO B1106 -5.891 -3.775 9.262 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.229 -5.042 7.056 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.622 -5.717 7.878 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.869 -4.800 5.389 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.156 -4.534 6.548 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.096 -2.587 5.532 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.776 -2.300 5.941 1.00 0.00 H new ATOM 87 N PRO B1107 -3.514 -4.500 10.031 1.00 0.00 N ATOM 88 CA PRO B1107 -2.229 -4.525 10.736 1.00 0.00 C ATOM 89 C PRO B1107 -1.076 -4.948 9.832 1.00 0.00 C ATOM 90 O PRO B1107 -1.285 -5.588 8.801 1.00 0.00 O ATOM 91 CB PRO B1107 -2.449 -5.560 11.841 1.00 0.00 C ATOM 92 CG PRO B1107 -3.514 -6.457 11.312 1.00 0.00 C ATOM 93 CD PRO B1107 -4.408 -5.589 10.470 1.00 0.00 C ATOM 0 HA PRO B1107 -1.951 -3.538 11.106 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.534 -6.113 12.053 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.758 -5.085 12.772 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.085 -7.265 10.720 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.073 -6.920 12.125 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.818 -6.138 9.623 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.254 -5.208 11.043 1.00 0.00 H new ATOM 101 N LEU B1108 0.140 -4.588 10.227 1.00 0.00 N ATOM 102 CA LEU B1108 1.329 -4.932 9.455 1.00 0.00 C ATOM 103 C LEU B1108 1.985 -6.195 10.003 1.00 0.00 C ATOM 104 O LEU B1108 1.968 -6.440 11.210 1.00 0.00 O ATOM 105 CB LEU B1108 2.332 -3.774 9.478 1.00 0.00 C ATOM 106 CG LEU B1108 1.952 -2.566 8.621 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.021 -1.486 8.716 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.741 -2.983 7.173 1.00 0.00 C ATOM 0 H LEU B1108 0.329 -4.058 11.078 1.00 0.00 H new ATOM 0 HA LEU B1108 1.022 -5.118 8.426 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.457 -3.443 10.509 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.300 -4.146 9.143 1.00 0.00 H new ATOM 0 HG LEU B1108 1.016 -2.157 9.000 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.733 -0.634 8.100 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.123 -1.166 9.753 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.973 -1.884 8.364 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.471 -2.110 6.579 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.661 -3.418 6.782 1.00 0.00 H new ATOM 0 HD23 LEU B1108 0.940 -3.720 7.120 1.00 0.00 H new ATOM 120 N ILE B1109 2.566 -6.993 9.113 1.00 0.00 N ATOM 121 CA ILE B1109 3.232 -8.228 9.515 1.00 0.00 C ATOM 122 C ILE B1109 4.731 -8.151 9.248 1.00 0.00 C ATOM 123 O ILE B1109 5.158 -7.922 8.117 1.00 0.00 O ATOM 124 CB ILE B1109 2.650 -9.460 8.784 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.131 -9.080 7.398 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.539 -10.088 9.609 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.939 -10.265 6.478 1.00 0.00 C ATOM 0 H ILE B1109 2.589 -6.808 8.110 1.00 0.00 H new ATOM 0 HA ILE B1109 3.058 -8.344 10.585 1.00 0.00 H new ATOM 0 HB ILE B1109 3.451 -10.189 8.659 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.181 -8.557 7.506 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.829 -8.382 6.937 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.139 -10.954 9.082 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.936 -10.402 10.574 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.744 -9.359 9.764 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.569 -9.920 5.513 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.892 -10.776 6.340 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.218 -10.954 6.918 1.00 0.00 H new ATOM 139 N SER B1110 5.526 -8.344 10.294 1.00 0.00 N ATOM 140 CA SER B1110 6.978 -8.296 10.167 1.00 0.00 C ATOM 141 C SER B1110 7.526 -9.637 9.691 1.00 0.00 C ATOM 142 O SER B1110 7.225 -10.682 10.268 1.00 0.00 O ATOM 143 CB SER B1110 7.616 -7.917 11.505 1.00 0.00 C ATOM 144 OG SER B1110 6.801 -8.317 12.592 1.00 0.00 O ATOM 0 H SER B1110 5.191 -8.535 11.238 1.00 0.00 H new ATOM 0 HA SER B1110 7.228 -7.537 9.426 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.596 -8.387 11.590 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.775 -6.839 11.543 1.00 0.00 H new ATOM 0 HG SER B1110 7.233 -8.064 13.435 1.00 0.00 H new ATOM 150 N SER B1111 8.331 -9.599 8.635 1.00 0.00 N ATOM 151 CA SER B1111 8.921 -10.813 8.080 1.00 0.00 C ATOM 152 C SER B1111 10.444 -10.739 8.106 1.00 0.00 C ATOM 153 O SER B1111 11.047 -9.906 7.429 1.00 0.00 O ATOM 154 CB SER B1111 8.434 -11.032 6.647 1.00 0.00 C ATOM 155 OG SER B1111 8.872 -9.989 5.793 1.00 0.00 O ATOM 0 H SER B1111 8.590 -8.742 8.146 1.00 0.00 H new ATOM 0 HA SER B1111 8.606 -11.655 8.696 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.803 -11.988 6.277 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.345 -11.084 6.634 1.00 0.00 H new ATOM 0 HG SER B1111 9.691 -9.591 6.156 1.00 0.00 H new ATOM 161 N ALA B1112 11.059 -11.616 8.892 1.00 0.00 N ATOM 162 CA ALA B1112 12.513 -11.652 9.006 1.00 0.00 C ATOM 163 C ALA B1112 13.014 -13.080 9.180 1.00 0.00 C ATOM 164 O ALA B1112 12.703 -13.742 10.171 1.00 0.00 O ATOM 165 CB ALA B1112 12.971 -10.784 10.168 1.00 0.00 C ATOM 0 H ALA B1112 10.574 -12.311 9.459 1.00 0.00 H new ATOM 0 HA ALA B1112 12.936 -11.257 8.082 1.00 0.00 H new ATOM 0 HB1 ALA B1112 14.058 -10.819 10.242 1.00 0.00 H new ATOM 0 HB2 ALA B1112 12.652 -9.755 10.001 1.00 0.00 H new ATOM 0 HB3 ALA B1112 12.532 -11.155 11.094 1.00 0.00 H new ATOM 171 N LYS B1113 13.792 -13.552 8.211 1.00 0.00 N ATOM 172 CA LYS B1113 14.337 -14.905 8.257 1.00 0.00 C ATOM 173 C LYS B1113 15.858 -14.875 8.362 1.00 0.00 C ATOM 174 O LYS B1113 16.465 -13.805 8.431 1.00 0.00 O ATOM 175 CB LYS B1113 13.915 -15.691 7.014 1.00 0.00 C ATOM 176 CG LYS B1113 12.408 -15.837 6.870 1.00 0.00 C ATOM 177 CD LYS B1113 11.874 -15.004 5.715 1.00 0.00 C ATOM 178 CE LYS B1113 10.496 -15.475 5.280 1.00 0.00 C ATOM 179 NZ LYS B1113 10.443 -16.953 5.104 1.00 0.00 N ATOM 0 H LYS B1113 14.059 -13.018 7.384 1.00 0.00 H new ATOM 0 HA LYS B1113 13.939 -15.400 9.143 1.00 0.00 H new ATOM 0 HB2 LYS B1113 14.310 -15.194 6.128 1.00 0.00 H new ATOM 0 HB3 LYS B1113 14.366 -16.683 7.051 1.00 0.00 H new ATOM 0 HG2 LYS B1113 12.157 -16.886 6.710 1.00 0.00 H new ATOM 0 HG3 LYS B1113 11.922 -15.530 7.796 1.00 0.00 H new ATOM 0 HD2 LYS B1113 11.825 -13.957 6.013 1.00 0.00 H new ATOM 0 HD3 LYS B1113 12.563 -15.064 4.873 1.00 0.00 H new ATOM 0 HE2 LYS B1113 9.758 -15.171 6.022 1.00 0.00 H new ATOM 0 HE3 LYS B1113 10.225 -14.988 4.343 1.00 0.00 H new ATOM 0 HZ1 LYS B1113 9.756 -17.190 4.360 1.00 0.00 H new ATOM 0 HZ2 LYS B1113 11.383 -17.304 4.832 1.00 0.00 H new ATOM 0 HZ3 LYS B1113 10.153 -17.399 5.998 1.00 0.00 H new TER 193 LYS B1113 ATOM 194 N ASP A 658 18.743 -6.640 -8.214 1.00 0.00 N ATOM 195 CA ASP A 658 17.529 -7.413 -7.975 1.00 0.00 C ATOM 196 C ASP A 658 16.507 -6.593 -7.194 1.00 0.00 C ATOM 197 O ASP A 658 16.760 -5.442 -6.838 1.00 0.00 O ATOM 198 CB ASP A 658 17.860 -8.698 -7.214 1.00 0.00 C ATOM 199 CG ASP A 658 18.708 -9.652 -8.031 1.00 0.00 C ATOM 200 OD1 ASP A 658 18.235 -10.104 -9.095 1.00 0.00 O ATOM 201 OD2 ASP A 658 19.844 -9.948 -7.606 1.00 0.00 O ATOM 0 HA ASP A 658 17.097 -7.673 -8.941 1.00 0.00 H new ATOM 0 HB2 ASP A 658 18.386 -8.446 -6.293 1.00 0.00 H new ATOM 0 HB3 ASP A 658 16.934 -9.195 -6.926 1.00 0.00 H new ATOM 206 N SER A 659 15.352 -7.194 -6.931 1.00 0.00 N ATOM 207 CA SER A 659 14.290 -6.519 -6.191 1.00 0.00 C ATOM 208 C SER A 659 13.860 -7.345 -4.983 1.00 0.00 C ATOM 209 O SER A 659 13.319 -8.441 -5.129 1.00 0.00 O ATOM 210 CB SER A 659 13.088 -6.264 -7.102 1.00 0.00 C ATOM 211 OG SER A 659 12.283 -5.210 -6.602 1.00 0.00 O ATOM 0 H SER A 659 15.126 -8.146 -7.218 1.00 0.00 H new ATOM 0 HA SER A 659 14.678 -5.564 -5.837 1.00 0.00 H new ATOM 0 HB2 SER A 659 13.434 -6.017 -8.105 1.00 0.00 H new ATOM 0 HB3 SER A 659 12.492 -7.173 -7.186 1.00 0.00 H new ATOM 0 HG SER A 659 11.523 -5.066 -7.203 1.00 0.00 H new ATOM 217 N SER A 660 14.106 -6.813 -3.791 1.00 0.00 N ATOM 218 CA SER A 660 13.744 -7.500 -2.557 1.00 0.00 C ATOM 219 C SER A 660 13.830 -6.556 -1.362 1.00 0.00 C ATOM 220 O SER A 660 14.827 -5.856 -1.181 1.00 0.00 O ATOM 221 CB SER A 660 14.656 -8.710 -2.338 1.00 0.00 C ATOM 222 OG SER A 660 13.920 -9.920 -2.393 1.00 0.00 O ATOM 0 H SER A 660 14.555 -5.908 -3.653 1.00 0.00 H new ATOM 0 HA SER A 660 12.713 -7.843 -2.649 1.00 0.00 H new ATOM 0 HB2 SER A 660 15.438 -8.722 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 660 15.151 -8.626 -1.371 1.00 0.00 H new ATOM 0 HG SER A 660 14.525 -10.678 -2.252 1.00 0.00 H new ATOM 228 N GLU A 661 12.780 -6.541 -0.548 1.00 0.00 N ATOM 229 CA GLU A 661 12.736 -5.684 0.630 1.00 0.00 C ATOM 230 C GLU A 661 12.851 -4.214 0.240 1.00 0.00 C ATOM 231 O GLU A 661 13.937 -3.730 -0.079 1.00 0.00 O ATOM 232 CB GLU A 661 13.861 -6.055 1.599 1.00 0.00 C ATOM 233 CG GLU A 661 13.826 -7.506 2.048 1.00 0.00 C ATOM 234 CD GLU A 661 14.818 -7.797 3.157 1.00 0.00 C ATOM 235 OE1 GLU A 661 14.909 -6.985 4.101 1.00 0.00 O ATOM 236 OE2 GLU A 661 15.504 -8.838 3.080 1.00 0.00 O ATOM 0 H GLU A 661 11.947 -7.114 -0.683 1.00 0.00 H new ATOM 0 HA GLU A 661 11.775 -5.836 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 661 14.820 -5.854 1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 661 13.800 -5.411 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 661 12.821 -7.752 2.391 1.00 0.00 H new ATOM 0 HG3 GLU A 661 14.039 -8.151 1.196 1.00 0.00 H new ATOM 243 N SER A 662 11.725 -3.509 0.270 1.00 0.00 N ATOM 244 CA SER A 662 11.702 -2.093 -0.079 1.00 0.00 C ATOM 245 C SER A 662 10.379 -1.452 0.325 1.00 0.00 C ATOM 246 O SER A 662 9.306 -1.945 -0.020 1.00 0.00 O ATOM 247 CB SER A 662 11.937 -1.911 -1.579 1.00 0.00 C ATOM 248 OG SER A 662 11.523 -3.055 -2.305 1.00 0.00 O ATOM 0 H SER A 662 10.818 -3.894 0.532 1.00 0.00 H new ATOM 0 HA SER A 662 12.504 -1.598 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.391 -1.036 -1.932 1.00 0.00 H new ATOM 0 HB3 SER A 662 12.995 -1.723 -1.764 1.00 0.00 H new ATOM 0 HG SER A 662 11.683 -2.911 -3.261 1.00 0.00 H new ATOM 254 N CYS A 663 10.465 -0.350 1.063 1.00 0.00 N ATOM 255 CA CYS A 663 9.281 0.363 1.524 1.00 0.00 C ATOM 256 C CYS A 663 8.541 1.010 0.356 1.00 0.00 C ATOM 257 O CYS A 663 9.127 1.762 -0.423 1.00 0.00 O ATOM 258 CB CYS A 663 9.682 1.432 2.538 1.00 0.00 C ATOM 259 SG CYS A 663 8.335 1.998 3.600 1.00 0.00 S ATOM 0 H CYS A 663 11.348 0.070 1.355 1.00 0.00 H new ATOM 0 HA CYS A 663 8.612 -0.356 1.997 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.482 1.038 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.090 2.289 2.002 1.00 0.00 H new ATOM 264 N TRP A 664 7.251 0.711 0.241 1.00 0.00 N ATOM 265 CA TRP A 664 6.430 1.263 -0.832 1.00 0.00 C ATOM 266 C TRP A 664 6.329 2.786 -0.734 1.00 0.00 C ATOM 267 O TRP A 664 6.011 3.461 -1.712 1.00 0.00 O ATOM 268 CB TRP A 664 5.026 0.653 -0.794 1.00 0.00 C ATOM 269 CG TRP A 664 4.976 -0.770 -1.263 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.948 -1.717 -1.111 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.898 -1.409 -1.959 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.541 -2.904 -1.669 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.286 -2.741 -2.196 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.641 -0.985 -2.406 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.465 -3.651 -2.858 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.827 -1.890 -3.060 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.241 -3.209 -3.281 1.00 0.00 C ATOM 0 H TRP A 664 6.751 0.090 0.877 1.00 0.00 H new ATOM 0 HA TRP A 664 6.912 1.012 -1.777 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.644 0.704 0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.361 1.254 -1.414 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.898 -1.556 -0.623 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.084 -3.767 -1.688 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.313 0.031 -2.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.783 -4.669 -3.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.854 -1.574 -3.407 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.581 -3.891 -3.796 1.00 0.00 H new ATOM 288 N ASN A 665 6.591 3.319 0.460 1.00 0.00 N ATOM 289 CA ASN A 665 6.517 4.758 0.696 1.00 0.00 C ATOM 290 C ASN A 665 7.908 5.396 0.719 1.00 0.00 C ATOM 291 O ASN A 665 8.223 6.249 -0.111 1.00 0.00 O ATOM 292 CB ASN A 665 5.792 5.030 2.021 1.00 0.00 C ATOM 293 CG ASN A 665 6.109 6.396 2.604 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.924 7.422 1.949 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.596 6.414 3.839 1.00 0.00 N ATOM 0 H ASN A 665 6.857 2.773 1.279 1.00 0.00 H new ATOM 0 HA ASN A 665 5.959 5.207 -0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.717 4.950 1.863 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.066 4.261 2.743 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.833 7.302 4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.733 5.540 4.346 1.00 0.00 H new ATOM 302 N CYS A 666 8.728 4.986 1.683 1.00 0.00 N ATOM 303 CA CYS A 666 10.077 5.530 1.825 1.00 0.00 C ATOM 304 C CYS A 666 10.881 5.382 0.536 1.00 0.00 C ATOM 305 O CYS A 666 11.312 6.376 -0.050 1.00 0.00 O ATOM 306 CB CYS A 666 10.811 4.849 2.981 1.00 0.00 C ATOM 307 SG CYS A 666 10.173 5.281 4.616 1.00 0.00 S ATOM 0 H CYS A 666 8.483 4.280 2.377 1.00 0.00 H new ATOM 0 HA CYS A 666 9.980 6.594 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.747 3.769 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.867 5.114 2.933 1.00 0.00 H new ATOM 312 N GLY A 667 11.084 4.143 0.094 1.00 0.00 N ATOM 313 CA GLY A 667 11.840 3.911 -1.122 1.00 0.00 C ATOM 314 C GLY A 667 13.258 3.452 -0.843 1.00 0.00 C ATOM 315 O GLY A 667 14.149 3.623 -1.675 1.00 0.00 O ATOM 0 H GLY A 667 10.740 3.301 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.330 3.160 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.867 4.828 -1.710 1.00 0.00 H new ATOM 319 N ARG A 668 13.468 2.866 0.333 1.00 0.00 N ATOM 320 CA ARG A 668 14.787 2.380 0.719 1.00 0.00 C ATOM 321 C ARG A 668 14.724 0.912 1.131 1.00 0.00 C ATOM 322 O ARG A 668 15.320 0.051 0.484 1.00 0.00 O ATOM 323 CB ARG A 668 15.347 3.224 1.867 1.00 0.00 C ATOM 324 CG ARG A 668 16.646 3.934 1.521 1.00 0.00 C ATOM 325 CD ARG A 668 17.508 4.151 2.755 1.00 0.00 C ATOM 326 NE ARG A 668 16.945 5.163 3.645 1.00 0.00 N ATOM 327 CZ ARG A 668 17.624 5.740 4.634 1.00 0.00 C ATOM 328 NH1 ARG A 668 18.888 5.410 4.862 1.00 0.00 N ATOM 329 NH2 ARG A 668 17.036 6.653 5.396 1.00 0.00 N ATOM 0 H ARG A 668 12.742 2.717 1.033 1.00 0.00 H new ATOM 0 HA ARG A 668 15.449 2.468 -0.142 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.603 3.966 2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.513 2.582 2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 668 17.199 3.346 0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 668 16.424 4.895 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.611 3.210 3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 668 18.509 4.454 2.449 1.00 0.00 H new ATOM 0 HE ARG A 668 15.975 5.444 3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 668 19.346 4.710 4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 668 19.403 5.856 5.621 1.00 0.00 H new ATOM 0 HH21 ARG A 668 16.065 6.912 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 668 17.555 7.096 6.154 1.00 0.00 H new ATOM 343 N LYS A 669 13.996 0.634 2.207 1.00 0.00 N ATOM 344 CA LYS A 669 13.855 -0.731 2.700 1.00 0.00 C ATOM 345 C LYS A 669 12.624 -0.867 3.594 1.00 0.00 C ATOM 346 O LYS A 669 12.190 0.098 4.223 1.00 0.00 O ATOM 347 CB LYS A 669 15.114 -1.153 3.465 1.00 0.00 C ATOM 348 CG LYS A 669 15.230 -0.537 4.851 1.00 0.00 C ATOM 349 CD LYS A 669 14.489 -1.365 5.890 1.00 0.00 C ATOM 350 CE LYS A 669 15.451 -2.124 6.789 1.00 0.00 C ATOM 351 NZ LYS A 669 14.737 -2.885 7.851 1.00 0.00 N ATOM 0 H LYS A 669 13.495 1.335 2.754 1.00 0.00 H new ATOM 0 HA LYS A 669 13.726 -1.389 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.123 -2.239 3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.992 -0.876 2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.281 -0.458 5.129 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.827 0.476 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.861 -0.712 6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.825 -2.070 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.045 -2.812 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.146 -1.423 7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 15.426 -3.248 8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.062 -2.258 8.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.224 -3.681 7.422 1.00 0.00 H new ATOM 365 N ALA A 670 12.071 -2.074 3.646 1.00 0.00 N ATOM 366 CA ALA A 670 10.892 -2.344 4.462 1.00 0.00 C ATOM 367 C ALA A 670 10.976 -3.723 5.110 1.00 0.00 C ATOM 368 O ALA A 670 11.479 -4.671 4.508 1.00 0.00 O ATOM 369 CB ALA A 670 9.630 -2.230 3.621 1.00 0.00 C ATOM 0 H ALA A 670 12.421 -2.882 3.132 1.00 0.00 H new ATOM 0 HA ALA A 670 10.853 -1.600 5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.759 -2.434 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.556 -1.223 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.670 -2.951 2.805 1.00 0.00 H new ATOM 375 N SER A 671 10.487 -3.827 6.344 1.00 0.00 N ATOM 376 CA SER A 671 10.514 -5.089 7.077 1.00 0.00 C ATOM 377 C SER A 671 9.107 -5.551 7.458 1.00 0.00 C ATOM 378 O SER A 671 8.933 -6.654 7.978 1.00 0.00 O ATOM 379 CB SER A 671 11.372 -4.948 8.336 1.00 0.00 C ATOM 380 OG SER A 671 12.699 -5.387 8.103 1.00 0.00 O ATOM 0 H SER A 671 10.067 -3.052 6.857 1.00 0.00 H new ATOM 0 HA SER A 671 10.949 -5.843 6.421 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.382 -3.907 8.658 1.00 0.00 H new ATOM 0 HB3 SER A 671 10.931 -5.528 9.147 1.00 0.00 H new ATOM 0 HG SER A 671 13.226 -5.285 8.923 1.00 0.00 H new ATOM 386 N GLU A 672 8.107 -4.714 7.198 1.00 0.00 N ATOM 387 CA GLU A 672 6.725 -5.059 7.518 1.00 0.00 C ATOM 388 C GLU A 672 5.930 -5.313 6.242 1.00 0.00 C ATOM 389 O GLU A 672 6.311 -4.863 5.162 1.00 0.00 O ATOM 390 CB GLU A 672 6.057 -3.949 8.339 1.00 0.00 C ATOM 391 CG GLU A 672 7.008 -3.210 9.270 1.00 0.00 C ATOM 392 CD GLU A 672 7.338 -4.007 10.518 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.402 -4.563 11.132 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.531 -4.075 10.881 1.00 0.00 O ATOM 0 H GLU A 672 8.226 -3.796 6.769 1.00 0.00 H new ATOM 0 HA GLU A 672 6.737 -5.970 8.116 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.601 -3.231 7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.251 -4.383 8.930 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.930 -2.981 8.735 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.562 -2.258 9.558 1.00 0.00 H new ATOM 401 N THR A 673 4.837 -6.054 6.374 1.00 0.00 N ATOM 402 CA THR A 673 4.001 -6.391 5.228 1.00 0.00 C ATOM 403 C THR A 673 2.519 -6.180 5.534 1.00 0.00 C ATOM 404 O THR A 673 2.044 -6.499 6.622 1.00 0.00 O ATOM 405 CB THR A 673 4.253 -7.841 4.802 1.00 0.00 C ATOM 406 OG1 THR A 673 5.587 -8.004 4.356 1.00 0.00 O ATOM 407 CG2 THR A 673 3.339 -8.314 3.691 1.00 0.00 C ATOM 0 H THR A 673 4.509 -6.433 7.262 1.00 0.00 H new ATOM 0 HA THR A 673 4.269 -5.724 4.409 1.00 0.00 H new ATOM 0 HB THR A 673 4.052 -8.439 5.691 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.149 -8.294 5.105 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.575 -9.349 3.442 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.302 -8.247 4.020 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.482 -7.687 2.811 1.00 0.00 H new ATOM 415 N CYS A 674 1.794 -5.644 4.560 1.00 0.00 N ATOM 416 CA CYS A 674 0.365 -5.403 4.719 1.00 0.00 C ATOM 417 C CYS A 674 -0.381 -6.731 4.827 1.00 0.00 C ATOM 418 O CYS A 674 -0.571 -7.431 3.835 1.00 0.00 O ATOM 419 CB CYS A 674 -0.160 -4.592 3.531 1.00 0.00 C ATOM 420 SG CYS A 674 -1.943 -4.296 3.553 1.00 0.00 S ATOM 0 H CYS A 674 2.171 -5.368 3.653 1.00 0.00 H new ATOM 0 HA CYS A 674 0.198 -4.835 5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.354 -3.631 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.097 -5.114 2.609 1.00 0.00 H new ATOM 425 N SER A 675 -0.785 -7.078 6.048 1.00 0.00 N ATOM 426 CA SER A 675 -1.495 -8.330 6.300 1.00 0.00 C ATOM 427 C SER A 675 -2.862 -8.370 5.613 1.00 0.00 C ATOM 428 O SER A 675 -3.505 -9.419 5.567 1.00 0.00 O ATOM 429 CB SER A 675 -1.667 -8.543 7.804 1.00 0.00 C ATOM 430 OG SER A 675 -2.640 -7.661 8.337 1.00 0.00 O ATOM 0 H SER A 675 -0.632 -6.508 6.880 1.00 0.00 H new ATOM 0 HA SER A 675 -0.891 -9.134 5.879 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.962 -9.574 7.997 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.714 -8.385 8.308 1.00 0.00 H new ATOM 0 HG SER A 675 -2.349 -6.735 8.205 1.00 0.00 H new ATOM 436 N GLY A 676 -3.303 -7.234 5.080 1.00 0.00 N ATOM 437 CA GLY A 676 -4.589 -7.188 4.409 1.00 0.00 C ATOM 438 C GLY A 676 -4.532 -7.764 3.008 1.00 0.00 C ATOM 439 O GLY A 676 -5.413 -8.526 2.608 1.00 0.00 O ATOM 0 H GLY A 676 -2.796 -6.349 5.101 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.322 -7.741 4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.933 -6.155 4.360 1.00 0.00 H new ATOM 443 N CYS A 677 -3.497 -7.401 2.261 1.00 0.00 N ATOM 444 CA CYS A 677 -3.332 -7.890 0.896 1.00 0.00 C ATOM 445 C CYS A 677 -2.107 -8.796 0.775 1.00 0.00 C ATOM 446 O CYS A 677 -1.942 -9.497 -0.224 1.00 0.00 O ATOM 447 CB CYS A 677 -3.209 -6.717 -0.075 1.00 0.00 C ATOM 448 SG CYS A 677 -1.900 -5.547 0.348 1.00 0.00 S ATOM 0 H CYS A 677 -2.760 -6.771 2.576 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.215 -8.476 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.025 -7.106 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.160 -6.186 -0.109 1.00 0.00 H new ATOM 453 N ASN A 678 -1.248 -8.776 1.792 1.00 0.00 N ATOM 454 CA ASN A 678 -0.039 -9.591 1.789 1.00 0.00 C ATOM 455 C ASN A 678 0.854 -9.239 0.600 1.00 0.00 C ATOM 456 O ASN A 678 1.666 -10.052 0.161 1.00 0.00 O ATOM 457 CB ASN A 678 -0.401 -11.078 1.749 1.00 0.00 C ATOM 458 CG ASN A 678 -0.309 -11.731 3.114 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.138 -11.484 3.990 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.702 -12.571 3.301 1.00 0.00 N ATOM 0 H ASN A 678 -1.368 -8.204 2.628 1.00 0.00 H new ATOM 0 HA ASN A 678 0.511 -9.383 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.413 -11.193 1.362 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.265 -11.593 1.057 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.815 -13.041 4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.366 -12.746 2.547 1.00 0.00 H new ATOM 467 N THR A 679 0.685 -8.029 0.073 1.00 0.00 N ATOM 468 CA THR A 679 1.467 -7.584 -1.076 1.00 0.00 C ATOM 469 C THR A 679 2.265 -6.320 -0.764 1.00 0.00 C ATOM 470 O THR A 679 3.392 -6.153 -1.229 1.00 0.00 O ATOM 471 CB THR A 679 0.543 -7.331 -2.269 1.00 0.00 C ATOM 472 OG1 THR A 679 -0.139 -8.517 -2.635 1.00 0.00 O ATOM 473 CG2 THR A 679 1.268 -6.821 -3.496 1.00 0.00 C ATOM 0 H THR A 679 0.016 -7.342 0.422 1.00 0.00 H new ATOM 0 HA THR A 679 2.176 -8.375 -1.320 1.00 0.00 H new ATOM 0 HB THR A 679 -0.152 -6.561 -1.934 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.707 -8.810 -1.892 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.552 -6.664 -4.303 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.763 -5.879 -3.261 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.012 -7.553 -3.809 1.00 0.00 H new ATOM 481 N ALA A 680 1.666 -5.433 0.019 1.00 0.00 N ATOM 482 CA ALA A 680 2.311 -4.177 0.388 1.00 0.00 C ATOM 483 C ALA A 680 3.388 -4.389 1.446 1.00 0.00 C ATOM 484 O ALA A 680 3.340 -5.348 2.217 1.00 0.00 O ATOM 485 CB ALA A 680 1.272 -3.182 0.885 1.00 0.00 C ATOM 0 H ALA A 680 0.733 -5.559 0.412 1.00 0.00 H new ATOM 0 HA ALA A 680 2.796 -3.776 -0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.764 -2.248 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.544 -2.992 0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.763 -3.592 1.757 1.00 0.00 H new ATOM 491 N ARG A 681 4.357 -3.479 1.477 1.00 0.00 N ATOM 492 CA ARG A 681 5.448 -3.551 2.440 1.00 0.00 C ATOM 493 C ARG A 681 5.761 -2.168 3.000 1.00 0.00 C ATOM 494 O ARG A 681 5.721 -1.173 2.276 1.00 0.00 O ATOM 495 CB ARG A 681 6.697 -4.137 1.780 1.00 0.00 C ATOM 496 CG ARG A 681 6.541 -5.590 1.364 1.00 0.00 C ATOM 497 CD ARG A 681 7.029 -6.535 2.450 1.00 0.00 C ATOM 498 NE ARG A 681 8.481 -6.692 2.428 1.00 0.00 N ATOM 499 CZ ARG A 681 9.126 -7.720 2.976 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.453 -8.686 3.589 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.449 -7.784 2.910 1.00 0.00 N ATOM 0 H ARG A 681 4.408 -2.681 0.844 1.00 0.00 H new ATOM 0 HA ARG A 681 5.139 -4.199 3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.947 -3.541 0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.536 -4.054 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.494 -5.796 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.101 -5.769 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.720 -6.157 3.425 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.557 -7.509 2.322 1.00 0.00 H new ATOM 0 HE ARG A 681 9.034 -5.971 1.965 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.435 -8.644 3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.954 -9.471 4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.972 -7.046 2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.943 -8.571 3.330 1.00 0.00 H new ATOM 515 N TYR A 682 6.073 -2.108 4.291 1.00 0.00 N ATOM 516 CA TYR A 682 6.394 -0.843 4.942 1.00 0.00 C ATOM 517 C TYR A 682 7.329 -1.068 6.126 1.00 0.00 C ATOM 518 O TYR A 682 7.280 -2.110 6.774 1.00 0.00 O ATOM 519 CB TYR A 682 5.115 -0.146 5.409 1.00 0.00 C ATOM 520 CG TYR A 682 4.226 0.309 4.274 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.511 1.471 3.567 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.104 -0.423 3.907 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.703 1.891 2.527 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.291 -0.010 2.868 1.00 0.00 C ATOM 525 CZ TYR A 682 2.594 1.147 2.182 1.00 0.00 C ATOM 526 OH TYR A 682 1.787 1.561 1.147 1.00 0.00 O ATOM 0 H TYR A 682 6.110 -2.920 4.907 1.00 0.00 H new ATOM 0 HA TYR A 682 6.900 -0.205 4.217 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.553 -0.826 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.383 0.717 6.018 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.379 2.056 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.863 -1.330 4.442 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.939 2.797 1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.422 -0.591 2.595 1.00 0.00 H new ATOM 0 HH TYR A 682 1.050 0.925 1.032 1.00 0.00 H new ATOM 536 N CYS A 683 8.186 -0.090 6.397 1.00 0.00 N ATOM 537 CA CYS A 683 9.131 -0.198 7.502 1.00 0.00 C ATOM 538 C CYS A 683 8.571 0.425 8.780 1.00 0.00 C ATOM 539 O CYS A 683 9.063 0.149 9.874 1.00 0.00 O ATOM 540 CB CYS A 683 10.466 0.456 7.132 1.00 0.00 C ATOM 541 SG CYS A 683 10.409 2.256 7.002 1.00 0.00 S ATOM 0 H CYS A 683 8.246 0.781 5.870 1.00 0.00 H new ATOM 0 HA CYS A 683 9.298 -1.258 7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.210 0.182 7.880 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.805 0.046 6.181 1.00 0.00 H new ATOM 546 N GLY A 684 7.546 1.268 8.645 1.00 0.00 N ATOM 547 CA GLY A 684 6.963 1.902 9.814 1.00 0.00 C ATOM 548 C GLY A 684 5.485 2.201 9.648 1.00 0.00 C ATOM 549 O GLY A 684 5.012 2.441 8.536 1.00 0.00 O ATOM 0 H GLY A 684 7.114 1.520 7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.103 1.255 10.680 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.495 2.830 10.021 1.00 0.00 H new ATOM 553 N SER A 685 4.756 2.182 10.760 1.00 0.00 N ATOM 554 CA SER A 685 3.319 2.446 10.749 1.00 0.00 C ATOM 555 C SER A 685 2.986 3.712 9.962 1.00 0.00 C ATOM 556 O SER A 685 1.941 3.794 9.319 1.00 0.00 O ATOM 557 CB SER A 685 2.793 2.572 12.180 1.00 0.00 C ATOM 558 OG SER A 685 3.768 3.145 13.033 1.00 0.00 O ATOM 0 H SER A 685 5.138 1.986 11.685 1.00 0.00 H new ATOM 0 HA SER A 685 2.833 1.604 10.256 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.893 3.187 12.187 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.510 1.588 12.555 1.00 0.00 H new ATOM 0 HG SER A 685 3.407 3.216 13.941 1.00 0.00 H new ATOM 564 N PHE A 686 3.877 4.697 10.014 1.00 0.00 N ATOM 565 CA PHE A 686 3.661 5.949 9.299 1.00 0.00 C ATOM 566 C PHE A 686 3.800 5.740 7.795 1.00 0.00 C ATOM 567 O PHE A 686 3.099 6.373 7.004 1.00 0.00 O ATOM 568 CB PHE A 686 4.641 7.022 9.781 1.00 0.00 C ATOM 569 CG PHE A 686 6.081 6.714 9.481 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.813 5.881 10.313 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.703 7.263 8.373 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.139 5.600 10.043 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.030 6.987 8.097 1.00 0.00 C ATOM 574 CZ PHE A 686 8.748 6.154 8.933 1.00 0.00 C ATOM 0 H PHE A 686 4.750 4.653 10.540 1.00 0.00 H new ATOM 0 HA PHE A 686 2.647 6.289 9.508 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.379 7.973 9.317 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.524 7.149 10.857 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.342 5.447 11.182 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.146 7.915 7.716 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.698 4.949 10.698 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.504 7.422 7.229 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.784 5.936 8.719 1.00 0.00 H new ATOM 584 N CYS A 687 4.714 4.858 7.404 1.00 0.00 N ATOM 585 CA CYS A 687 4.950 4.578 5.993 1.00 0.00 C ATOM 586 C CYS A 687 3.718 3.973 5.332 1.00 0.00 C ATOM 587 O CYS A 687 3.344 4.361 4.225 1.00 0.00 O ATOM 588 CB CYS A 687 6.139 3.635 5.836 1.00 0.00 C ATOM 589 SG CYS A 687 7.608 4.156 6.748 1.00 0.00 S ATOM 0 H CYS A 687 5.303 4.325 8.044 1.00 0.00 H new ATOM 0 HA CYS A 687 5.170 5.524 5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.848 2.640 6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.389 3.554 4.778 1.00 0.00 H new ATOM 594 N GLN A 688 3.093 3.017 6.008 1.00 0.00 N ATOM 595 CA GLN A 688 1.908 2.365 5.468 1.00 0.00 C ATOM 596 C GLN A 688 0.758 3.359 5.329 1.00 0.00 C ATOM 597 O GLN A 688 0.003 3.309 4.358 1.00 0.00 O ATOM 598 CB GLN A 688 1.501 1.170 6.335 1.00 0.00 C ATOM 599 CG GLN A 688 0.961 1.539 7.708 1.00 0.00 C ATOM 600 CD GLN A 688 -0.416 0.960 7.961 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.270 1.602 8.573 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.639 -0.264 7.495 1.00 0.00 N ATOM 0 H GLN A 688 3.385 2.678 6.925 1.00 0.00 H new ATOM 0 HA GLN A 688 2.150 1.990 4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.743 0.594 5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.366 0.519 6.462 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.649 1.182 8.474 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.918 2.624 7.799 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.097 -0.761 6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.546 -0.707 7.639 1.00 0.00 H new ATOM 611 N HIS A 689 0.633 4.267 6.293 1.00 0.00 N ATOM 612 CA HIS A 689 -0.420 5.274 6.266 1.00 0.00 C ATOM 613 C HIS A 689 -0.169 6.304 5.168 1.00 0.00 C ATOM 614 O HIS A 689 -1.102 6.776 4.520 1.00 0.00 O ATOM 615 CB HIS A 689 -0.519 5.974 7.622 1.00 0.00 C ATOM 616 CG HIS A 689 -1.503 5.330 8.549 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.180 4.164 8.442 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.890 5.890 9.747 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.957 4.042 9.568 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.764 5.096 10.340 1.00 0.00 N flip ATOM 0 H HIS A 689 1.250 4.325 7.103 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.362 4.768 6.053 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.464 5.980 8.093 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.804 7.015 7.466 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.534 6.831 10.140 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.619 3.217 9.787 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.213 5.268 11.240 1.00 0.00 H new ATOM 629 N LYS A 690 1.099 6.651 4.969 1.00 0.00 N ATOM 630 CA LYS A 690 1.476 7.628 3.953 1.00 0.00 C ATOM 631 C LYS A 690 0.997 7.195 2.571 1.00 0.00 C ATOM 632 O LYS A 690 0.329 7.950 1.864 1.00 0.00 O ATOM 633 CB LYS A 690 2.997 7.809 3.939 1.00 0.00 C ATOM 634 CG LYS A 690 3.454 9.167 3.429 1.00 0.00 C ATOM 635 CD LYS A 690 2.861 9.491 2.065 1.00 0.00 C ATOM 636 CE LYS A 690 3.229 8.442 1.022 1.00 0.00 C ATOM 637 NZ LYS A 690 4.027 9.023 -0.092 1.00 0.00 N ATOM 0 H LYS A 690 1.883 6.270 5.498 1.00 0.00 H new ATOM 0 HA LYS A 690 0.999 8.576 4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.379 7.665 4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.439 7.031 3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.165 9.939 4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.542 9.183 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.776 9.557 2.147 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.216 10.468 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.797 7.642 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.320 7.993 0.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.257 8.278 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.476 9.769 -0.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.907 9.429 0.286 1.00 0.00 H new ATOM 651 N ASP A 691 1.339 5.968 2.201 1.00 0.00 N ATOM 652 CA ASP A 691 0.941 5.424 0.908 1.00 0.00 C ATOM 653 C ASP A 691 -0.460 4.820 0.975 1.00 0.00 C ATOM 654 O ASP A 691 -1.041 4.473 -0.053 1.00 0.00 O ATOM 655 CB ASP A 691 1.943 4.366 0.444 1.00 0.00 C ATOM 656 CG ASP A 691 3.070 4.957 -0.380 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.719 5.910 0.098 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.302 4.466 -1.505 1.00 0.00 O ATOM 0 H ASP A 691 1.890 5.331 2.776 1.00 0.00 H new ATOM 0 HA ASP A 691 0.929 6.243 0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.360 3.859 1.314 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.423 3.611 -0.146 1.00 0.00 H new ATOM 663 N TRP A 692 -0.998 4.687 2.185 1.00 0.00 N ATOM 664 CA TRP A 692 -2.327 4.114 2.379 1.00 0.00 C ATOM 665 C TRP A 692 -3.339 4.695 1.392 1.00 0.00 C ATOM 666 O TRP A 692 -4.157 3.963 0.835 1.00 0.00 O ATOM 667 CB TRP A 692 -2.802 4.351 3.816 1.00 0.00 C ATOM 668 CG TRP A 692 -4.158 3.781 4.103 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.169 4.381 4.799 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.654 2.495 3.705 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.261 3.549 4.858 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.970 2.388 4.193 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.115 1.425 2.982 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.753 1.255 3.982 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.894 0.303 2.773 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.200 0.226 3.272 1.00 0.00 C ATOM 0 H TRP A 692 -0.532 4.969 3.048 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.255 3.042 2.195 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.080 3.913 4.505 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.819 5.423 4.012 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.117 5.366 5.239 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.144 3.762 5.322 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.108 1.475 2.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.761 1.192 4.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.489 -0.528 2.215 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.783 -0.665 3.092 1.00 0.00 H new ATOM 687 N GLU A 693 -3.298 6.010 1.194 1.00 0.00 N ATOM 688 CA GLU A 693 -4.228 6.683 0.293 1.00 0.00 C ATOM 689 C GLU A 693 -4.247 6.043 -1.095 1.00 0.00 C ATOM 690 O GLU A 693 -5.316 5.781 -1.647 1.00 0.00 O ATOM 691 CB GLU A 693 -3.881 8.175 0.188 1.00 0.00 C ATOM 692 CG GLU A 693 -3.255 8.583 -1.139 1.00 0.00 C ATOM 693 CD GLU A 693 -2.891 10.054 -1.185 1.00 0.00 C ATOM 694 OE1 GLU A 693 -3.748 10.889 -0.829 1.00 0.00 O ATOM 695 OE2 GLU A 693 -1.749 10.371 -1.579 1.00 0.00 O ATOM 0 H GLU A 693 -2.628 6.632 1.647 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.227 6.575 0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.789 8.758 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.195 8.434 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.360 7.986 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.950 8.359 -1.948 1.00 0.00 H new ATOM 702 N LYS A 694 -3.072 5.804 -1.665 1.00 0.00 N ATOM 703 CA LYS A 694 -2.989 5.212 -2.989 1.00 0.00 C ATOM 704 C LYS A 694 -3.018 3.687 -2.926 1.00 0.00 C ATOM 705 O LYS A 694 -3.579 3.035 -3.806 1.00 0.00 O ATOM 706 CB LYS A 694 -1.728 5.690 -3.710 1.00 0.00 C ATOM 707 CG LYS A 694 -0.443 5.426 -2.947 1.00 0.00 C ATOM 708 CD LYS A 694 0.086 6.691 -2.295 1.00 0.00 C ATOM 709 CE LYS A 694 0.385 7.767 -3.326 1.00 0.00 C ATOM 710 NZ LYS A 694 1.445 8.704 -2.862 1.00 0.00 N ATOM 0 H LYS A 694 -2.171 6.010 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.864 5.538 -3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -1.669 5.199 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.813 6.760 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -0.621 4.669 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 694 0.309 5.024 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 694 -0.645 7.065 -1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.992 6.461 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.698 7.298 -4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -0.525 8.327 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 1.619 9.422 -3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 1.136 9.171 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.322 8.175 -2.682 1.00 0.00 H new ATOM 724 N HIS A 695 -2.396 3.115 -1.898 1.00 0.00 N ATOM 725 CA HIS A 695 -2.347 1.665 -1.757 1.00 0.00 C ATOM 726 C HIS A 695 -3.722 1.067 -1.466 1.00 0.00 C ATOM 727 O HIS A 695 -4.053 -0.006 -1.967 1.00 0.00 O ATOM 728 CB HIS A 695 -1.370 1.269 -0.648 1.00 0.00 C ATOM 729 CG HIS A 695 -1.324 -0.208 -0.408 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.999 -1.130 -1.377 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.592 -0.921 0.714 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.083 -2.348 -0.830 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.438 -2.277 0.439 1.00 0.00 N ATOM 0 H HIS A 695 -1.922 3.630 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 695 -2.003 1.264 -2.710 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.372 1.620 -0.909 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.654 1.773 0.276 1.00 0.00 H new ATOM 0 HD1 HIS A 695 -0.740 -0.922 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.879 -0.504 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.886 -3.269 -1.358 1.00 0.00 H new ATOM 741 N HIS A 696 -4.516 1.741 -0.642 1.00 0.00 N ATOM 742 CA HIS A 696 -5.839 1.245 -0.283 1.00 0.00 C ATOM 743 C HIS A 696 -6.696 0.955 -1.510 1.00 0.00 C ATOM 744 O HIS A 696 -7.544 0.062 -1.471 1.00 0.00 O ATOM 745 CB HIS A 696 -6.556 2.177 0.703 1.00 0.00 C ATOM 746 CG HIS A 696 -7.016 3.485 0.142 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.743 4.748 0.537 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.898 3.597 -0.911 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.460 5.593 -0.269 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.148 4.877 -1.134 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.267 2.631 -0.211 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.686 0.295 0.229 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.421 1.652 1.107 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.885 2.377 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.318 2.771 -1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.461 6.671 -0.205 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -8.769 5.247 -1.854 1.00 0.00 H new ATOM 759 N HIS A 697 -6.470 1.670 -2.611 1.00 0.00 N ATOM 760 CA HIS A 697 -7.231 1.416 -3.831 1.00 0.00 C ATOM 761 C HIS A 697 -6.979 -0.008 -4.320 1.00 0.00 C ATOM 762 O HIS A 697 -7.849 -0.625 -4.936 1.00 0.00 O ATOM 763 CB HIS A 697 -6.836 2.390 -4.949 1.00 0.00 C ATOM 764 CG HIS A 697 -6.809 3.833 -4.551 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.799 4.733 -4.569 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.920 4.516 -4.102 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.311 5.930 -4.137 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.591 5.774 -3.862 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.779 2.417 -2.683 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.286 1.555 -3.593 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.849 2.113 -5.320 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.534 2.270 -5.778 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.903 4.090 -3.968 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.756 6.851 -4.038 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.221 6.501 -3.522 1.00 0.00 H new ATOM 777 N ILE A 698 -5.775 -0.520 -4.060 1.00 0.00 N ATOM 778 CA ILE A 698 -5.402 -1.866 -4.496 1.00 0.00 C ATOM 779 C ILE A 698 -5.435 -2.881 -3.356 1.00 0.00 C ATOM 780 O ILE A 698 -5.212 -4.071 -3.580 1.00 0.00 O ATOM 781 CB ILE A 698 -3.995 -1.906 -5.136 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.169 -0.680 -4.738 1.00 0.00 C ATOM 783 CG2 ILE A 698 -4.107 -2.007 -6.649 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.837 -0.604 -5.441 1.00 0.00 C ATOM 0 H ILE A 698 -5.043 -0.024 -3.551 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.150 -2.137 -5.241 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.479 -2.790 -4.762 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.740 0.222 -4.959 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.003 -0.696 -3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -3.109 -2.034 -7.087 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.645 -2.917 -6.914 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.648 -1.142 -7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.303 0.288 -5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.248 -1.489 -5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.996 -0.556 -6.518 1.00 0.00 H new ATOM 796 N CYS A 699 -5.698 -2.423 -2.137 1.00 0.00 N ATOM 797 CA CYS A 699 -5.736 -3.316 -0.987 1.00 0.00 C ATOM 798 C CYS A 699 -6.967 -4.214 -1.027 1.00 0.00 C ATOM 799 O CYS A 699 -8.100 -3.736 -1.031 1.00 0.00 O ATOM 800 CB CYS A 699 -5.713 -2.513 0.314 1.00 0.00 C ATOM 801 SG CYS A 699 -4.919 -3.370 1.694 1.00 0.00 S ATOM 0 H CYS A 699 -5.887 -1.444 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.851 -3.950 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -5.194 -1.571 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.737 -2.266 0.594 1.00 0.00 H new ATOM 806 N GLY A 700 -6.730 -5.522 -1.053 1.00 0.00 N ATOM 807 CA GLY A 700 -7.820 -6.477 -1.089 1.00 0.00 C ATOM 808 C GLY A 700 -7.693 -7.477 -2.225 1.00 0.00 C ATOM 809 O GLY A 700 -8.653 -8.175 -2.554 1.00 0.00 O ATOM 0 H GLY A 700 -5.798 -5.938 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 700 -7.857 -7.014 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 700 -8.763 -5.940 -1.188 1.00 0.00 H new ATOM 813 N GLN A 701 -6.508 -7.551 -2.828 1.00 0.00 N ATOM 814 CA GLN A 701 -6.268 -8.476 -3.930 1.00 0.00 C ATOM 815 C GLN A 701 -7.230 -8.214 -5.084 1.00 0.00 C ATOM 816 O GLN A 701 -8.208 -7.482 -4.938 1.00 0.00 O ATOM 817 CB GLN A 701 -6.411 -9.922 -3.449 1.00 0.00 C ATOM 818 CG GLN A 701 -5.393 -10.869 -4.060 1.00 0.00 C ATOM 819 CD GLN A 701 -3.964 -10.435 -3.800 1.00 0.00 C ATOM 820 OE1 GLN A 701 -3.633 -9.967 -2.711 1.00 0.00 O ATOM 821 NE2 GLN A 701 -3.107 -10.588 -4.803 1.00 0.00 N ATOM 0 H GLN A 701 -5.701 -6.982 -2.571 1.00 0.00 H new ATOM 0 HA GLN A 701 -5.251 -8.317 -4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 701 -6.312 -9.947 -2.364 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -7.414 -10.278 -3.686 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -5.544 -11.870 -3.655 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -5.560 -10.932 -5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -3.424 -10.980 -5.689 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -2.132 -10.313 -4.687 1.00 0.00 H new ATOM 830 N THR A 702 -6.944 -8.819 -6.233 1.00 0.00 N ATOM 831 CA THR A 702 -7.782 -8.655 -7.414 1.00 0.00 C ATOM 832 C THR A 702 -8.172 -10.010 -7.995 1.00 0.00 C ATOM 833 O THR A 702 -8.362 -10.147 -9.204 1.00 0.00 O ATOM 834 CB THR A 702 -7.053 -7.824 -8.471 1.00 0.00 C ATOM 835 OG1 THR A 702 -7.829 -7.723 -9.652 1.00 0.00 O ATOM 836 CG2 THR A 702 -5.705 -8.394 -8.855 1.00 0.00 C ATOM 0 H THR A 702 -6.137 -9.428 -6.370 1.00 0.00 H new ATOM 0 HA THR A 702 -8.691 -8.132 -7.115 1.00 0.00 H new ATOM 0 HB THR A 702 -6.899 -6.846 -8.014 1.00 0.00 H new ATOM 0 HG1 THR A 702 -8.057 -8.621 -9.972 1.00 0.00 H new ATOM 0 HG21 THR A 702 -5.242 -7.757 -9.608 1.00 0.00 H new ATOM 0 HG22 THR A 702 -5.065 -8.439 -7.974 1.00 0.00 H new ATOM 0 HG23 THR A 702 -5.836 -9.398 -9.260 1.00 0.00 H new ATOM 844 N LEU A 703 -8.287 -11.009 -7.127 1.00 0.00 N ATOM 845 CA LEU A 703 -8.654 -12.355 -7.552 1.00 0.00 C ATOM 846 C LEU A 703 -10.097 -12.672 -7.174 1.00 0.00 C ATOM 847 O LEU A 703 -10.620 -12.149 -6.189 1.00 0.00 O ATOM 848 CB LEU A 703 -7.713 -13.385 -6.924 1.00 0.00 C ATOM 849 CG LEU A 703 -6.231 -13.199 -7.261 1.00 0.00 C ATOM 850 CD1 LEU A 703 -5.362 -13.551 -6.064 1.00 0.00 C ATOM 851 CD2 LEU A 703 -5.851 -14.044 -8.467 1.00 0.00 C ATOM 0 H LEU A 703 -8.131 -10.912 -6.124 1.00 0.00 H new ATOM 0 HA LEU A 703 -8.563 -12.403 -8.637 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -7.831 -13.350 -5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -8.021 -14.380 -7.246 1.00 0.00 H new ATOM 0 HG LEU A 703 -6.062 -12.151 -7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -4.312 -13.413 -6.323 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -5.617 -12.903 -5.226 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -5.532 -14.590 -5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -4.795 -13.900 -8.694 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -6.035 -15.096 -8.247 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -6.450 -13.742 -9.326 1.00 0.00 H new ATOM 863 N GLN A 704 -10.735 -13.531 -7.961 1.00 0.00 N ATOM 864 CA GLN A 704 -12.119 -13.917 -7.708 1.00 0.00 C ATOM 865 C GLN A 704 -12.210 -15.389 -7.318 1.00 0.00 C ATOM 866 O GLN A 704 -11.610 -16.250 -7.962 1.00 0.00 O ATOM 867 CB GLN A 704 -12.979 -13.650 -8.945 1.00 0.00 C ATOM 868 CG GLN A 704 -14.375 -13.145 -8.618 1.00 0.00 C ATOM 869 CD GLN A 704 -15.163 -12.767 -9.857 1.00 0.00 C ATOM 870 OE1 GLN A 704 -16.284 -13.232 -10.059 1.00 0.00 O ATOM 871 NE2 GLN A 704 -14.577 -11.919 -10.695 1.00 0.00 N ATOM 0 H GLN A 704 -10.317 -13.973 -8.779 1.00 0.00 H new ATOM 0 HA GLN A 704 -12.492 -13.316 -6.879 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -12.475 -12.918 -9.576 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -13.061 -14.569 -9.526 1.00 0.00 H new ATOM 0 HG2 GLN A 704 -14.916 -13.915 -8.068 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -14.299 -12.278 -7.961 1.00 0.00 H new ATOM 0 HE21 GLN A 704 -13.646 -11.558 -10.487 1.00 0.00 H new ATOM 0 HE22 GLN A 704 -15.058 -11.629 -11.546 1.00 0.00 H new ATOM 880 N ALA A 705 -12.965 -15.671 -6.262 1.00 0.00 N ATOM 881 CA ALA A 705 -13.135 -17.038 -5.787 1.00 0.00 C ATOM 882 C ALA A 705 -11.798 -17.649 -5.379 1.00 0.00 C ATOM 883 O ALA A 705 -10.752 -17.009 -5.493 1.00 0.00 O ATOM 884 CB ALA A 705 -13.801 -17.889 -6.858 1.00 0.00 C ATOM 0 H ALA A 705 -13.469 -14.970 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 705 -13.777 -17.013 -4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -13.922 -18.908 -6.490 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -14.779 -17.472 -7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -13.180 -17.898 -7.754 1.00 0.00 H new ATOM 890 N GLN A 706 -11.839 -18.890 -4.906 1.00 0.00 N ATOM 891 CA GLN A 706 -10.631 -19.588 -4.483 1.00 0.00 C ATOM 892 C GLN A 706 -10.350 -20.787 -5.384 1.00 0.00 C ATOM 893 O GLN A 706 -11.083 -21.775 -5.364 1.00 0.00 O ATOM 894 CB GLN A 706 -10.764 -20.044 -3.027 1.00 0.00 C ATOM 895 CG GLN A 706 -9.779 -19.370 -2.087 1.00 0.00 C ATOM 896 CD GLN A 706 -8.498 -20.165 -1.919 1.00 0.00 C ATOM 897 OE1 GLN A 706 -8.527 -21.344 -1.568 1.00 0.00 O ATOM 898 NE2 GLN A 706 -7.365 -19.520 -2.169 1.00 0.00 N ATOM 0 H GLN A 706 -12.696 -19.433 -4.806 1.00 0.00 H new ATOM 0 HA GLN A 706 -9.793 -18.895 -4.563 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -11.778 -19.842 -2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -10.620 -21.123 -2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -9.539 -18.377 -2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -10.248 -19.233 -1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -7.388 -18.542 -2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -6.472 -20.002 -2.072 1.00 0.00 H new ATOM 907 N GLN A 707 -9.286 -20.690 -6.174 1.00 0.00 N ATOM 908 CA GLN A 707 -8.909 -21.767 -7.082 1.00 0.00 C ATOM 909 C GLN A 707 -7.889 -22.696 -6.432 1.00 0.00 C ATOM 910 O GLN A 707 -8.107 -23.925 -6.459 1.00 0.00 O ATOM 911 CB GLN A 707 -8.338 -21.192 -8.379 1.00 0.00 C ATOM 912 CG GLN A 707 -8.132 -22.233 -9.468 1.00 0.00 C ATOM 913 CD GLN A 707 -6.792 -22.093 -10.163 1.00 0.00 C ATOM 914 OE1 GLN A 707 -5.777 -21.804 -9.528 1.00 0.00 O ATOM 915 NE2 GLN A 707 -6.780 -22.300 -11.474 1.00 0.00 N ATOM 916 OXT GLN A 707 -6.879 -22.186 -5.901 1.00 0.00 O ATOM 0 H GLN A 707 -8.670 -19.878 -6.204 1.00 0.00 H new ATOM 0 HA GLN A 707 -9.804 -22.345 -7.311 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -9.010 -20.418 -8.750 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -7.384 -20.710 -8.164 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -8.209 -23.229 -9.032 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -8.930 -22.145 -10.205 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -7.644 -22.538 -11.961 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -5.906 -22.222 -11.995 1.00 0.00 H new TER 925 GLN A 707 HETATM 926 ZN ZN A 1 9.208 3.269 5.302 1.00 0.00 ZN HETATM 927 ZN ZN A 2 -2.609 -3.605 1.459 1.00 0.00 ZN