USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=18 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: B1103 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B1104 ASN : amide:sc= 0.265 K(o=0.27,f=-5.8!) USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -10.5! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -3.42! X(o=-14!,f=-14) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.3 X(o=-3.3,f=-3.7!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ 172:sc= -0.0509 (180deg=-0.169) USER MOD Set 4.1: A 688 GLN : amide:sc= -2.37 K(o=-3.8,f=-7!) USER MOD Set 4.2: A 689 HIS :FLIP no HE2:sc= -1.46 F(o=-5.4,f=-3.8) USER MOD Single : A 659 SER OG : rot 180:sc= 0 USER MOD Single : A 660 SER OG : rot 180:sc= -0.097 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 167:sc= -1.07 USER MOD Single : A 675 SER OG : rot -97:sc= 1.15 USER MOD Single : A 678 ASN : amide:sc= -0.472 K(o=-0.47,f=-1.6) USER MOD Single : A 679 THR OG1 : rot 64:sc= 0.0861 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.202 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 701 GLN : amide:sc= -0.0603 X(o=-0.06,f=-0.29) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN :FLIP amide:sc= -0.65 F(o=-1.8,f=-0.65) USER MOD Single : A 706 GLN : amide:sc= -0.0076 X(o=-0.0076,f=0) USER MOD Single : A 707 GLN : amide:sc= -1.35 K(o=-1.4,f=-2.5!) USER MOD Single : B1101 THR OG1 : rot 29:sc= 0.556 USER MOD Single : B1110 SER OG : rot 180:sc= 0.0561 USER MOD Single : B1111 SER OG : rot 27:sc= 1.23 USER MOD Single : B1113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR B1101 -10.169 12.119 6.995 1.00 0.00 N ATOM 2 CA THR B1101 -9.086 11.151 6.680 1.00 0.00 C ATOM 3 C THR B1101 -9.656 9.839 6.150 1.00 0.00 C ATOM 4 O THR B1101 -10.858 9.589 6.244 1.00 0.00 O ATOM 5 CB THR B1101 -8.274 10.896 7.952 1.00 0.00 C ATOM 6 OG1 THR B1101 -8.158 12.082 8.717 1.00 0.00 O ATOM 7 CG2 THR B1101 -6.876 10.388 7.677 1.00 0.00 C ATOM 0 HA THR B1101 -8.447 11.570 5.903 1.00 0.00 H new ATOM 0 HB THR B1101 -8.822 10.127 8.496 1.00 0.00 H new ATOM 0 HG1 THR B1101 -8.942 12.650 8.561 1.00 0.00 H new ATOM 0 HG21 THR B1101 -6.355 10.228 8.621 1.00 0.00 H new ATOM 0 HG22 THR B1101 -6.932 9.447 7.129 1.00 0.00 H new ATOM 0 HG23 THR B1101 -6.332 11.122 7.082 1.00 0.00 H new ATOM 15 N ILE B1102 -8.786 9.005 5.592 1.00 0.00 N ATOM 16 CA ILE B1102 -9.201 7.719 5.045 1.00 0.00 C ATOM 17 C ILE B1102 -9.371 6.682 6.151 1.00 0.00 C ATOM 18 O ILE B1102 -8.840 6.840 7.250 1.00 0.00 O ATOM 19 CB ILE B1102 -8.184 7.192 4.014 1.00 0.00 C ATOM 20 CG1 ILE B1102 -7.807 8.295 3.025 1.00 0.00 C ATOM 21 CG2 ILE B1102 -8.750 5.986 3.280 1.00 0.00 C ATOM 22 CD1 ILE B1102 -6.660 7.922 2.111 1.00 0.00 C ATOM 0 H ILE B1102 -7.788 9.197 5.507 1.00 0.00 H new ATOM 0 HA ILE B1102 -10.159 7.879 4.549 1.00 0.00 H new ATOM 0 HB ILE B1102 -7.283 6.881 4.542 1.00 0.00 H new ATOM 0 HG12 ILE B1102 -8.679 8.541 2.419 1.00 0.00 H new ATOM 0 HG13 ILE B1102 -7.541 9.194 3.580 1.00 0.00 H new ATOM 0 HG21 ILE B1102 -8.020 5.625 2.555 1.00 0.00 H new ATOM 0 HG22 ILE B1102 -8.971 5.195 3.996 1.00 0.00 H new ATOM 0 HG23 ILE B1102 -9.665 6.272 2.761 1.00 0.00 H new ATOM 0 HD11 ILE B1102 -6.447 8.752 1.437 1.00 0.00 H new ATOM 0 HD12 ILE B1102 -5.775 7.704 2.708 1.00 0.00 H new ATOM 0 HD13 ILE B1102 -6.930 7.041 1.529 1.00 0.00 H new ATOM 34 N SER B1103 -10.116 5.622 5.853 1.00 0.00 N ATOM 35 CA SER B1103 -10.355 4.557 6.823 1.00 0.00 C ATOM 36 C SER B1103 -9.039 3.988 7.344 1.00 0.00 C ATOM 37 O SER B1103 -7.974 4.246 6.783 1.00 0.00 O ATOM 38 CB SER B1103 -11.192 3.444 6.191 1.00 0.00 C ATOM 39 OG SER B1103 -11.925 2.735 7.175 1.00 0.00 O ATOM 0 H SER B1103 -10.565 5.477 4.948 1.00 0.00 H new ATOM 0 HA SER B1103 -10.903 4.982 7.664 1.00 0.00 H new ATOM 0 HB2 SER B1103 -11.878 3.871 5.460 1.00 0.00 H new ATOM 0 HB3 SER B1103 -10.540 2.756 5.653 1.00 0.00 H new ATOM 0 HG SER B1103 -12.453 2.030 6.745 1.00 0.00 H new ATOM 45 N ASN B1104 -9.120 3.212 8.421 1.00 0.00 N ATOM 46 CA ASN B1104 -7.934 2.608 9.016 1.00 0.00 C ATOM 47 C ASN B1104 -7.591 1.287 8.328 1.00 0.00 C ATOM 48 O ASN B1104 -8.402 0.360 8.314 1.00 0.00 O ATOM 49 CB ASN B1104 -8.154 2.373 10.512 1.00 0.00 C ATOM 50 CG ASN B1104 -9.352 1.486 10.788 1.00 0.00 C ATOM 51 OD1 ASN B1104 -10.378 1.581 10.114 1.00 0.00 O ATOM 52 ND2 ASN B1104 -9.228 0.617 11.784 1.00 0.00 N ATOM 0 H ASN B1104 -9.993 2.987 8.898 1.00 0.00 H new ATOM 0 HA ASN B1104 -7.099 3.296 8.880 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -7.261 1.917 10.940 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -8.293 3.332 11.011 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -10.001 -0.006 12.017 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.359 0.572 12.317 1.00 0.00 H new ATOM 59 N PRO B1105 -6.381 1.179 7.747 1.00 0.00 N ATOM 60 CA PRO B1105 -5.945 -0.041 7.059 1.00 0.00 C ATOM 61 C PRO B1105 -5.707 -1.199 8.024 1.00 0.00 C ATOM 62 O PRO B1105 -5.719 -1.016 9.242 1.00 0.00 O ATOM 63 CB PRO B1105 -4.632 0.375 6.393 1.00 0.00 C ATOM 64 CG PRO B1105 -4.127 1.502 7.224 1.00 0.00 C ATOM 65 CD PRO B1105 -5.348 2.231 7.713 1.00 0.00 C ATOM 0 HA PRO B1105 -6.698 -0.403 6.359 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.920 -0.450 6.371 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.793 0.685 5.361 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.530 1.135 8.059 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.486 2.162 6.640 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.187 2.669 8.698 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.625 3.045 7.044 1.00 0.00 H new ATOM 73 N PRO B1106 -5.484 -2.412 7.491 1.00 0.00 N ATOM 74 CA PRO B1106 -5.240 -3.603 8.311 1.00 0.00 C ATOM 75 C PRO B1106 -3.883 -3.559 9.008 1.00 0.00 C ATOM 76 O PRO B1106 -3.063 -2.683 8.734 1.00 0.00 O ATOM 77 CB PRO B1106 -5.283 -4.749 7.297 1.00 0.00 C ATOM 78 CG PRO B1106 -4.913 -4.120 5.999 1.00 0.00 C ATOM 79 CD PRO B1106 -5.452 -2.718 6.048 1.00 0.00 C ATOM 0 HA PRO B1106 -5.970 -3.700 9.115 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.585 -5.542 7.566 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.275 -5.199 7.250 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.832 -4.117 5.861 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.340 -4.673 5.162 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.812 -2.023 5.504 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.444 -2.654 5.602 1.00 0.00 H new ATOM 87 N PRO B1107 -3.628 -4.507 9.927 1.00 0.00 N ATOM 88 CA PRO B1107 -2.363 -4.571 10.666 1.00 0.00 C ATOM 89 C PRO B1107 -1.193 -4.993 9.783 1.00 0.00 C ATOM 90 O PRO B1107 -1.381 -5.633 8.749 1.00 0.00 O ATOM 91 CB PRO B1107 -2.630 -5.628 11.739 1.00 0.00 C ATOM 92 CG PRO B1107 -3.695 -6.493 11.159 1.00 0.00 C ATOM 93 CD PRO B1107 -4.552 -5.589 10.317 1.00 0.00 C ATOM 0 HA PRO B1107 -2.079 -3.598 11.067 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.731 -6.202 11.962 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.956 -5.171 12.673 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.263 -7.293 10.557 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.283 -6.967 11.945 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.951 -6.110 9.447 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.405 -5.206 10.878 1.00 0.00 H new ATOM 101 N LEU B1108 0.016 -4.632 10.201 1.00 0.00 N ATOM 102 CA LEU B1108 1.219 -4.975 9.452 1.00 0.00 C ATOM 103 C LEU B1108 1.856 -6.247 10.002 1.00 0.00 C ATOM 104 O LEU B1108 1.821 -6.498 11.207 1.00 0.00 O ATOM 105 CB LEU B1108 2.227 -3.824 9.508 1.00 0.00 C ATOM 106 CG LEU B1108 2.047 -2.744 8.438 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.971 -1.566 8.706 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.303 -3.320 7.053 1.00 0.00 C ATOM 0 H LEU B1108 0.188 -4.102 11.055 1.00 0.00 H new ATOM 0 HA LEU B1108 0.933 -5.149 8.415 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.163 -3.354 10.489 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.231 -4.238 9.418 1.00 0.00 H new ATOM 0 HG LEU B1108 1.018 -2.387 8.478 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.828 -0.809 7.935 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.741 -1.138 9.682 1.00 0.00 H new ATOM 0 HD13 LEU B1108 4.007 -1.906 8.694 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.171 -2.539 6.304 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.322 -3.704 7.001 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.600 -4.130 6.860 1.00 0.00 H new ATOM 120 N ILE B1109 2.442 -7.045 9.114 1.00 0.00 N ATOM 121 CA ILE B1109 3.090 -8.288 9.516 1.00 0.00 C ATOM 122 C ILE B1109 4.592 -8.227 9.261 1.00 0.00 C ATOM 123 O ILE B1109 5.031 -7.997 8.134 1.00 0.00 O ATOM 124 CB ILE B1109 2.502 -9.512 8.778 1.00 0.00 C ATOM 125 CG1 ILE B1109 1.999 -9.123 7.387 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.374 -10.126 9.591 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.648 -10.311 6.517 1.00 0.00 C ATOM 0 H ILE B1109 2.481 -6.853 8.113 1.00 0.00 H new ATOM 0 HA ILE B1109 2.904 -8.404 10.584 1.00 0.00 H new ATOM 0 HB ILE B1109 3.295 -10.250 8.660 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.120 -8.487 7.492 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.763 -8.529 6.886 1.00 0.00 H new ATOM 0 HG21 ILE B1109 0.969 -10.987 9.059 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.756 -10.445 10.561 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.586 -9.387 9.737 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.299 -9.960 5.546 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.531 -10.936 6.381 1.00 0.00 H new ATOM 0 HD13 ILE B1109 0.861 -10.893 6.997 1.00 0.00 H new ATOM 139 N SER B1110 5.377 -8.434 10.313 1.00 0.00 N ATOM 140 CA SER B1110 6.830 -8.401 10.199 1.00 0.00 C ATOM 141 C SER B1110 7.379 -9.773 9.819 1.00 0.00 C ATOM 142 O SER B1110 7.043 -10.781 10.440 1.00 0.00 O ATOM 143 CB SER B1110 7.455 -7.936 11.515 1.00 0.00 C ATOM 144 OG SER B1110 6.625 -8.259 12.617 1.00 0.00 O ATOM 0 H SER B1110 5.032 -8.626 11.253 1.00 0.00 H new ATOM 0 HA SER B1110 7.091 -7.695 9.411 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.432 -8.403 11.642 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.619 -6.859 11.483 1.00 0.00 H new ATOM 0 HG SER B1110 7.048 -7.953 13.446 1.00 0.00 H new ATOM 150 N SER B1111 8.224 -9.802 8.794 1.00 0.00 N ATOM 151 CA SER B1111 8.821 -11.050 8.331 1.00 0.00 C ATOM 152 C SER B1111 10.332 -10.909 8.184 1.00 0.00 C ATOM 153 O SER B1111 10.817 -10.194 7.307 1.00 0.00 O ATOM 154 CB SER B1111 8.205 -11.470 6.995 1.00 0.00 C ATOM 155 OG SER B1111 8.564 -10.569 5.962 1.00 0.00 O ATOM 0 H SER B1111 8.511 -8.976 8.268 1.00 0.00 H new ATOM 0 HA SER B1111 8.616 -11.819 9.076 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.539 -12.475 6.737 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.120 -11.508 7.087 1.00 0.00 H new ATOM 0 HG SER B1111 9.419 -10.143 6.182 1.00 0.00 H new ATOM 161 N ALA B1112 11.072 -11.595 9.050 1.00 0.00 N ATOM 162 CA ALA B1112 12.528 -11.546 9.016 1.00 0.00 C ATOM 163 C ALA B1112 13.135 -12.819 9.595 1.00 0.00 C ATOM 164 O ALA B1112 13.178 -13.001 10.812 1.00 0.00 O ATOM 165 CB ALA B1112 13.032 -10.327 9.776 1.00 0.00 C ATOM 0 H ALA B1112 10.687 -12.191 9.783 1.00 0.00 H new ATOM 0 HA ALA B1112 12.840 -11.468 7.974 1.00 0.00 H new ATOM 0 HB1 ALA B1112 14.121 -10.302 9.743 1.00 0.00 H new ATOM 0 HB2 ALA B1112 12.634 -9.422 9.317 1.00 0.00 H new ATOM 0 HB3 ALA B1112 12.702 -10.383 10.813 1.00 0.00 H new ATOM 171 N LYS B1113 13.601 -13.699 8.715 1.00 0.00 N ATOM 172 CA LYS B1113 14.206 -14.957 9.138 1.00 0.00 C ATOM 173 C LYS B1113 15.715 -14.939 8.909 1.00 0.00 C ATOM 174 O LYS B1113 16.240 -15.701 8.097 1.00 0.00 O ATOM 175 CB LYS B1113 13.575 -16.129 8.384 1.00 0.00 C ATOM 176 CG LYS B1113 12.078 -16.264 8.612 1.00 0.00 C ATOM 177 CD LYS B1113 11.638 -17.718 8.572 1.00 0.00 C ATOM 178 CE LYS B1113 10.123 -17.843 8.618 1.00 0.00 C ATOM 179 NZ LYS B1113 9.690 -19.227 8.958 1.00 0.00 N ATOM 0 H LYS B1113 13.571 -13.564 7.704 1.00 0.00 H new ATOM 0 HA LYS B1113 14.021 -15.081 10.205 1.00 0.00 H new ATOM 0 HB2 LYS B1113 13.762 -16.007 7.317 1.00 0.00 H new ATOM 0 HB3 LYS B1113 14.065 -17.053 8.690 1.00 0.00 H new ATOM 0 HG2 LYS B1113 11.815 -15.830 9.576 1.00 0.00 H new ATOM 0 HG3 LYS B1113 11.540 -15.699 7.851 1.00 0.00 H new ATOM 0 HD2 LYS B1113 12.016 -18.189 7.664 1.00 0.00 H new ATOM 0 HD3 LYS B1113 12.074 -18.255 9.415 1.00 0.00 H new ATOM 0 HE2 LYS B1113 9.723 -17.146 9.355 1.00 0.00 H new ATOM 0 HE3 LYS B1113 9.706 -17.559 7.652 1.00 0.00 H new ATOM 0 HZ1 LYS B1113 8.651 -19.270 8.979 1.00 0.00 H new ATOM 0 HZ2 LYS B1113 10.050 -19.889 8.241 1.00 0.00 H new ATOM 0 HZ3 LYS B1113 10.067 -19.489 9.891 1.00 0.00 H new TER 193 LYS B1113 ATOM 194 N ASP A 658 15.326 -5.418 -8.912 1.00 0.00 N ATOM 195 CA ASP A 658 15.179 -5.804 -7.514 1.00 0.00 C ATOM 196 C ASP A 658 13.877 -5.263 -6.934 1.00 0.00 C ATOM 197 O ASP A 658 13.772 -4.079 -6.615 1.00 0.00 O ATOM 198 CB ASP A 658 16.365 -5.293 -6.694 1.00 0.00 C ATOM 199 CG ASP A 658 16.334 -5.786 -5.260 1.00 0.00 C ATOM 200 OD1 ASP A 658 15.529 -5.253 -4.467 1.00 0.00 O ATOM 201 OD2 ASP A 658 17.114 -6.703 -4.930 1.00 0.00 O ATOM 0 HA ASP A 658 15.154 -6.893 -7.465 1.00 0.00 H new ATOM 0 HB2 ASP A 658 17.294 -5.614 -7.165 1.00 0.00 H new ATOM 0 HB3 ASP A 658 16.364 -4.203 -6.700 1.00 0.00 H new ATOM 206 N SER A 659 12.885 -6.137 -6.801 1.00 0.00 N ATOM 207 CA SER A 659 11.589 -5.746 -6.259 1.00 0.00 C ATOM 208 C SER A 659 11.054 -6.810 -5.305 1.00 0.00 C ATOM 209 O SER A 659 10.503 -7.823 -5.734 1.00 0.00 O ATOM 210 CB SER A 659 10.589 -5.514 -7.394 1.00 0.00 C ATOM 211 OG SER A 659 9.703 -4.453 -7.083 1.00 0.00 O ATOM 0 H SER A 659 12.954 -7.121 -7.061 1.00 0.00 H new ATOM 0 HA SER A 659 11.720 -4.818 -5.702 1.00 0.00 H new ATOM 0 HB2 SER A 659 11.126 -5.286 -8.315 1.00 0.00 H new ATOM 0 HB3 SER A 659 10.020 -6.426 -7.574 1.00 0.00 H new ATOM 0 HG SER A 659 9.075 -4.323 -7.824 1.00 0.00 H new ATOM 217 N SER A 660 11.221 -6.572 -4.008 1.00 0.00 N ATOM 218 CA SER A 660 10.755 -7.509 -2.992 1.00 0.00 C ATOM 219 C SER A 660 11.020 -6.970 -1.591 1.00 0.00 C ATOM 220 O SER A 660 10.192 -7.115 -0.692 1.00 0.00 O ATOM 221 CB SER A 660 11.438 -8.866 -3.166 1.00 0.00 C ATOM 222 OG SER A 660 12.714 -8.721 -3.766 1.00 0.00 O ATOM 0 H SER A 660 11.676 -5.738 -3.636 1.00 0.00 H new ATOM 0 HA SER A 660 9.679 -7.633 -3.116 1.00 0.00 H new ATOM 0 HB2 SER A 660 11.542 -9.352 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 660 10.815 -9.514 -3.782 1.00 0.00 H new ATOM 0 HG SER A 660 13.131 -9.602 -3.865 1.00 0.00 H new ATOM 228 N GLU A 661 12.179 -6.349 -1.415 1.00 0.00 N ATOM 229 CA GLU A 661 12.559 -5.787 -0.123 1.00 0.00 C ATOM 230 C GLU A 661 12.767 -4.280 -0.224 1.00 0.00 C ATOM 231 O GLU A 661 13.847 -3.815 -0.588 1.00 0.00 O ATOM 232 CB GLU A 661 13.834 -6.456 0.393 1.00 0.00 C ATOM 233 CG GLU A 661 13.579 -7.744 1.160 1.00 0.00 C ATOM 234 CD GLU A 661 14.860 -8.405 1.627 1.00 0.00 C ATOM 235 OE1 GLU A 661 15.863 -8.350 0.885 1.00 0.00 O ATOM 236 OE2 GLU A 661 14.861 -8.979 2.737 1.00 0.00 O ATOM 0 H GLU A 661 12.874 -6.221 -2.151 1.00 0.00 H new ATOM 0 HA GLU A 661 11.747 -5.977 0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 661 14.489 -6.670 -0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 661 14.365 -5.757 1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 661 12.949 -7.530 2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 661 13.027 -8.437 0.526 1.00 0.00 H new ATOM 243 N SER A 662 11.724 -3.520 0.100 1.00 0.00 N ATOM 244 CA SER A 662 11.792 -2.064 0.048 1.00 0.00 C ATOM 245 C SER A 662 10.459 -1.443 0.449 1.00 0.00 C ATOM 246 O SER A 662 9.394 -1.974 0.136 1.00 0.00 O ATOM 247 CB SER A 662 12.188 -1.595 -1.355 1.00 0.00 C ATOM 248 OG SER A 662 11.733 -0.276 -1.605 1.00 0.00 O ATOM 0 H SER A 662 10.822 -3.889 0.401 1.00 0.00 H new ATOM 0 HA SER A 662 12.553 -1.737 0.757 1.00 0.00 H new ATOM 0 HB2 SER A 662 13.272 -1.634 -1.461 1.00 0.00 H new ATOM 0 HB3 SER A 662 11.770 -2.273 -2.099 1.00 0.00 H new ATOM 0 HG SER A 662 12.001 -0.003 -2.507 1.00 0.00 H new ATOM 254 N CYS A 663 10.526 -0.317 1.149 1.00 0.00 N ATOM 255 CA CYS A 663 9.329 0.381 1.599 1.00 0.00 C ATOM 256 C CYS A 663 8.590 1.017 0.425 1.00 0.00 C ATOM 257 O CYS A 663 9.175 1.767 -0.356 1.00 0.00 O ATOM 258 CB CYS A 663 9.709 1.452 2.619 1.00 0.00 C ATOM 259 SG CYS A 663 8.339 2.015 3.653 1.00 0.00 S ATOM 0 H CYS A 663 11.401 0.133 1.418 1.00 0.00 H new ATOM 0 HA CYS A 663 8.663 -0.345 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.497 1.061 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.125 2.309 2.090 1.00 0.00 H new ATOM 264 N TRP A 664 7.303 0.708 0.306 1.00 0.00 N ATOM 265 CA TRP A 664 6.483 1.246 -0.773 1.00 0.00 C ATOM 266 C TRP A 664 6.362 2.768 -0.681 1.00 0.00 C ATOM 267 O TRP A 664 6.112 3.442 -1.680 1.00 0.00 O ATOM 268 CB TRP A 664 5.087 0.617 -0.743 1.00 0.00 C ATOM 269 CG TRP A 664 5.060 -0.801 -1.226 1.00 0.00 C ATOM 270 CD1 TRP A 664 6.051 -1.731 -1.095 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.986 -1.452 -1.919 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.661 -2.920 -1.663 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.398 -2.774 -2.176 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.717 -1.048 -2.346 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.587 -3.692 -2.840 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.914 -1.960 -3.006 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.351 -3.267 -3.246 1.00 0.00 C ATOM 0 H TRP A 664 6.805 0.087 0.944 1.00 0.00 H new ATOM 0 HA TRP A 664 6.975 0.999 -1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.703 0.653 0.276 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.414 1.215 -1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 664 7.003 -1.557 -0.615 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.220 -3.772 -1.697 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.370 -0.042 -2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.921 -4.702 -3.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.933 -1.658 -3.342 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.699 -3.956 -3.763 1.00 0.00 H new ATOM 288 N ASN A 665 6.533 3.298 0.528 1.00 0.00 N ATOM 289 CA ASN A 665 6.433 4.736 0.761 1.00 0.00 C ATOM 290 C ASN A 665 7.813 5.397 0.769 1.00 0.00 C ATOM 291 O ASN A 665 8.106 6.255 -0.063 1.00 0.00 O ATOM 292 CB ASN A 665 5.714 5.000 2.091 1.00 0.00 C ATOM 293 CG ASN A 665 6.022 6.367 2.676 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.827 7.394 2.025 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.515 6.384 3.909 1.00 0.00 N ATOM 0 H ASN A 665 6.742 2.751 1.363 1.00 0.00 H new ATOM 0 HA ASN A 665 5.858 5.173 -0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.638 4.911 1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 665 5.999 4.232 2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.748 7.272 4.353 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.661 5.509 4.412 1.00 0.00 H new ATOM 302 N CYS A 666 8.651 4.999 1.723 1.00 0.00 N ATOM 303 CA CYS A 666 9.992 5.562 1.848 1.00 0.00 C ATOM 304 C CYS A 666 10.788 5.406 0.555 1.00 0.00 C ATOM 305 O CYS A 666 11.219 6.395 -0.036 1.00 0.00 O ATOM 306 CB CYS A 666 10.744 4.907 3.009 1.00 0.00 C ATOM 307 SG CYS A 666 10.101 5.341 4.642 1.00 0.00 S ATOM 0 H CYS A 666 8.425 4.289 2.420 1.00 0.00 H new ATOM 0 HA CYS A 666 9.882 6.627 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.703 3.824 2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.794 5.194 2.956 1.00 0.00 H new ATOM 312 N GLY A 667 10.984 4.164 0.116 1.00 0.00 N ATOM 313 CA GLY A 667 11.731 3.926 -1.104 1.00 0.00 C ATOM 314 C GLY A 667 13.152 3.475 -0.832 1.00 0.00 C ATOM 315 O GLY A 667 14.058 3.744 -1.620 1.00 0.00 O ATOM 0 H GLY A 667 10.640 3.324 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.220 3.169 -1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.750 4.839 -1.699 1.00 0.00 H new ATOM 319 N ARG A 668 13.348 2.788 0.289 1.00 0.00 N ATOM 320 CA ARG A 668 14.669 2.300 0.663 1.00 0.00 C ATOM 321 C ARG A 668 14.603 0.859 1.157 1.00 0.00 C ATOM 322 O ARG A 668 15.061 -0.061 0.479 1.00 0.00 O ATOM 323 CB ARG A 668 15.280 3.198 1.741 1.00 0.00 C ATOM 324 CG ARG A 668 16.273 4.212 1.196 1.00 0.00 C ATOM 325 CD ARG A 668 17.039 4.900 2.314 1.00 0.00 C ATOM 326 NE ARG A 668 17.874 3.963 3.063 1.00 0.00 N ATOM 327 CZ ARG A 668 18.898 4.332 3.830 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.217 5.615 3.951 1.00 0.00 N ATOM 329 NH2 ARG A 668 19.604 3.416 4.477 1.00 0.00 N ATOM 0 H ARG A 668 12.609 2.557 0.953 1.00 0.00 H new ATOM 0 HA ARG A 668 15.302 2.327 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.480 3.727 2.258 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.780 2.574 2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.974 3.713 0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.744 4.958 0.604 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.665 5.687 1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.335 5.381 2.993 1.00 0.00 H new ATOM 0 HE ARG A 668 17.660 2.968 2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.677 6.324 3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.002 5.892 4.540 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.363 2.429 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 668 20.389 3.698 5.065 1.00 0.00 H new ATOM 343 N LYS A 669 14.035 0.666 2.344 1.00 0.00 N ATOM 344 CA LYS A 669 13.920 -0.668 2.922 1.00 0.00 C ATOM 345 C LYS A 669 12.667 -0.797 3.784 1.00 0.00 C ATOM 346 O LYS A 669 12.243 0.159 4.434 1.00 0.00 O ATOM 347 CB LYS A 669 15.158 -0.990 3.757 1.00 0.00 C ATOM 348 CG LYS A 669 16.346 -1.442 2.925 1.00 0.00 C ATOM 349 CD LYS A 669 16.097 -2.802 2.291 1.00 0.00 C ATOM 350 CE LYS A 669 16.614 -2.855 0.862 1.00 0.00 C ATOM 351 NZ LYS A 669 17.918 -3.567 0.770 1.00 0.00 N ATOM 0 H LYS A 669 13.649 1.413 2.922 1.00 0.00 H new ATOM 0 HA LYS A 669 13.841 -1.380 2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.440 -0.107 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 669 14.909 -1.771 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.546 -0.707 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 669 17.235 -1.490 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 669 16.585 -3.576 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.029 -3.019 2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 669 15.881 -3.356 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.726 -1.841 0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 18.236 -3.582 -0.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 18.624 -3.075 1.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 17.806 -4.543 1.112 1.00 0.00 H new ATOM 365 N ALA A 670 12.087 -1.994 3.788 1.00 0.00 N ATOM 366 CA ALA A 670 10.888 -2.269 4.573 1.00 0.00 C ATOM 367 C ALA A 670 10.965 -3.647 5.221 1.00 0.00 C ATOM 368 O ALA A 670 11.481 -4.594 4.627 1.00 0.00 O ATOM 369 CB ALA A 670 9.647 -2.163 3.700 1.00 0.00 C ATOM 0 H ALA A 670 12.430 -2.792 3.254 1.00 0.00 H new ATOM 0 HA ALA A 670 10.823 -1.524 5.366 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.761 -2.371 4.300 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.578 -1.157 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.712 -2.885 2.886 1.00 0.00 H new ATOM 375 N SER A 671 10.461 -3.754 6.449 1.00 0.00 N ATOM 376 CA SER A 671 10.486 -5.018 7.181 1.00 0.00 C ATOM 377 C SER A 671 9.080 -5.492 7.546 1.00 0.00 C ATOM 378 O SER A 671 8.910 -6.590 8.076 1.00 0.00 O ATOM 379 CB SER A 671 11.329 -4.875 8.449 1.00 0.00 C ATOM 380 OG SER A 671 11.290 -3.546 8.940 1.00 0.00 O ATOM 0 H SER A 671 10.031 -2.981 6.957 1.00 0.00 H new ATOM 0 HA SER A 671 10.932 -5.767 6.526 1.00 0.00 H new ATOM 0 HB2 SER A 671 10.961 -5.559 9.213 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.360 -5.158 8.238 1.00 0.00 H new ATOM 0 HG SER A 671 11.835 -3.481 9.752 1.00 0.00 H new ATOM 386 N GLU A 672 8.071 -4.671 7.261 1.00 0.00 N ATOM 387 CA GLU A 672 6.691 -5.033 7.566 1.00 0.00 C ATOM 388 C GLU A 672 5.919 -5.313 6.283 1.00 0.00 C ATOM 389 O GLU A 672 6.299 -4.855 5.206 1.00 0.00 O ATOM 390 CB GLU A 672 5.994 -3.925 8.364 1.00 0.00 C ATOM 391 CG GLU A 672 6.893 -3.228 9.378 1.00 0.00 C ATOM 392 CD GLU A 672 6.783 -3.832 10.764 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.447 -5.031 10.866 1.00 0.00 O ATOM 394 OE2 GLU A 672 7.033 -3.105 11.749 1.00 0.00 O ATOM 0 H GLU A 672 8.183 -3.757 6.822 1.00 0.00 H new ATOM 0 HA GLU A 672 6.709 -5.937 8.175 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.604 -3.182 7.669 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.138 -4.352 8.887 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.928 -3.286 9.041 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.632 -2.171 9.424 1.00 0.00 H new ATOM 401 N THR A 673 4.846 -6.086 6.405 1.00 0.00 N ATOM 402 CA THR A 673 4.033 -6.450 5.250 1.00 0.00 C ATOM 403 C THR A 673 2.546 -6.251 5.526 1.00 0.00 C ATOM 404 O THR A 673 2.056 -6.556 6.611 1.00 0.00 O ATOM 405 CB THR A 673 4.308 -7.906 4.854 1.00 0.00 C ATOM 406 OG1 THR A 673 5.655 -8.064 4.444 1.00 0.00 O ATOM 407 CG2 THR A 673 3.427 -8.402 3.726 1.00 0.00 C ATOM 0 H THR A 673 4.519 -6.472 7.290 1.00 0.00 H new ATOM 0 HA THR A 673 4.308 -5.793 4.425 1.00 0.00 H new ATOM 0 HB THR A 673 4.090 -8.493 5.746 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.873 -9.018 4.396 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.676 -9.438 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.381 -8.338 4.026 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.589 -7.787 2.841 1.00 0.00 H new ATOM 415 N CYS A 674 1.832 -5.738 4.532 1.00 0.00 N ATOM 416 CA CYS A 674 0.398 -5.507 4.661 1.00 0.00 C ATOM 417 C CYS A 674 -0.348 -6.837 4.746 1.00 0.00 C ATOM 418 O CYS A 674 -0.467 -7.556 3.756 1.00 0.00 O ATOM 419 CB CYS A 674 -0.106 -4.690 3.470 1.00 0.00 C ATOM 420 SG CYS A 674 -1.893 -4.419 3.450 1.00 0.00 S ATOM 0 H CYS A 674 2.222 -5.474 3.627 1.00 0.00 H new ATOM 0 HA CYS A 674 0.211 -4.948 5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.396 -3.722 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.182 -5.197 2.549 1.00 0.00 H new ATOM 425 N SER A 675 -0.836 -7.161 5.941 1.00 0.00 N ATOM 426 CA SER A 675 -1.559 -8.410 6.165 1.00 0.00 C ATOM 427 C SER A 675 -2.902 -8.439 5.430 1.00 0.00 C ATOM 428 O SER A 675 -3.556 -9.479 5.369 1.00 0.00 O ATOM 429 CB SER A 675 -1.785 -8.626 7.662 1.00 0.00 C ATOM 430 OG SER A 675 -2.840 -7.810 8.142 1.00 0.00 O ATOM 0 H SER A 675 -0.744 -6.575 6.770 1.00 0.00 H new ATOM 0 HA SER A 675 -0.945 -9.216 5.764 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.017 -9.674 7.850 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.869 -8.400 8.208 1.00 0.00 H new ATOM 0 HG SER A 675 -2.468 -6.994 8.538 1.00 0.00 H new ATOM 436 N GLY A 676 -3.308 -7.302 4.872 1.00 0.00 N ATOM 437 CA GLY A 676 -4.569 -7.244 4.154 1.00 0.00 C ATOM 438 C GLY A 676 -4.471 -7.847 2.767 1.00 0.00 C ATOM 439 O GLY A 676 -5.327 -8.634 2.365 1.00 0.00 O ATOM 0 H GLY A 676 -2.789 -6.424 4.904 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.333 -7.772 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.891 -6.206 4.074 1.00 0.00 H new ATOM 443 N CYS A 677 -3.424 -7.483 2.037 1.00 0.00 N ATOM 444 CA CYS A 677 -3.215 -8.001 0.690 1.00 0.00 C ATOM 445 C CYS A 677 -1.987 -8.909 0.632 1.00 0.00 C ATOM 446 O CYS A 677 -1.785 -9.628 -0.347 1.00 0.00 O ATOM 447 CB CYS A 677 -3.053 -6.848 -0.301 1.00 0.00 C ATOM 448 SG CYS A 677 -1.751 -5.676 0.138 1.00 0.00 S ATOM 0 H CYS A 677 -2.706 -6.831 2.355 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.091 -8.590 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.840 -7.259 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -3.999 -6.312 -0.376 1.00 0.00 H new ATOM 453 N ASN A 678 -1.167 -8.870 1.681 1.00 0.00 N ATOM 454 CA ASN A 678 0.042 -9.684 1.740 1.00 0.00 C ATOM 455 C ASN A 678 0.982 -9.344 0.586 1.00 0.00 C ATOM 456 O ASN A 678 1.797 -10.168 0.174 1.00 0.00 O ATOM 457 CB ASN A 678 -0.317 -11.171 1.700 1.00 0.00 C ATOM 458 CG ASN A 678 0.868 -12.060 2.022 1.00 0.00 C ATOM 459 OD1 ASN A 678 1.808 -11.640 2.695 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.828 -13.296 1.539 1.00 0.00 N ATOM 0 H ASN A 678 -1.319 -8.283 2.501 1.00 0.00 H new ATOM 0 HA ASN A 678 0.553 -9.466 2.678 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.119 -11.368 2.411 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -0.699 -11.423 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 678 1.598 -13.940 1.722 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.028 -13.602 0.985 1.00 0.00 H new ATOM 467 N THR A 679 0.849 -8.130 0.057 1.00 0.00 N ATOM 468 CA THR A 679 1.675 -7.692 -1.063 1.00 0.00 C ATOM 469 C THR A 679 2.459 -6.424 -0.733 1.00 0.00 C ATOM 470 O THR A 679 3.603 -6.260 -1.155 1.00 0.00 O ATOM 471 CB THR A 679 0.798 -7.453 -2.293 1.00 0.00 C ATOM 472 OG1 THR A 679 0.177 -8.657 -2.707 1.00 0.00 O ATOM 473 CG2 THR A 679 1.557 -6.897 -3.481 1.00 0.00 C ATOM 0 H THR A 679 0.179 -7.435 0.385 1.00 0.00 H new ATOM 0 HA THR A 679 2.396 -8.483 -1.270 1.00 0.00 H new ATOM 0 HB THR A 679 0.062 -6.713 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.425 -8.974 -2.002 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.871 -6.753 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 679 2.006 -5.941 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.341 -7.596 -3.772 1.00 0.00 H new ATOM 481 N ALA A 680 1.826 -5.527 0.013 1.00 0.00 N ATOM 482 CA ALA A 680 2.452 -4.265 0.391 1.00 0.00 C ATOM 483 C ALA A 680 3.525 -4.462 1.456 1.00 0.00 C ATOM 484 O ALA A 680 3.493 -5.428 2.218 1.00 0.00 O ATOM 485 CB ALA A 680 1.399 -3.284 0.880 1.00 0.00 C ATOM 0 H ALA A 680 0.878 -5.650 0.369 1.00 0.00 H new ATOM 0 HA ALA A 680 2.939 -3.859 -0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.878 -2.346 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.676 -3.100 0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.887 -3.702 1.747 1.00 0.00 H new ATOM 491 N ARG A 681 4.470 -3.529 1.503 1.00 0.00 N ATOM 492 CA ARG A 681 5.554 -3.579 2.474 1.00 0.00 C ATOM 493 C ARG A 681 5.824 -2.190 3.044 1.00 0.00 C ATOM 494 O ARG A 681 5.763 -1.193 2.324 1.00 0.00 O ATOM 495 CB ARG A 681 6.824 -4.128 1.820 1.00 0.00 C ATOM 496 CG ARG A 681 6.739 -5.603 1.469 1.00 0.00 C ATOM 497 CD ARG A 681 7.169 -6.479 2.634 1.00 0.00 C ATOM 498 NE ARG A 681 8.587 -6.313 2.950 1.00 0.00 N ATOM 499 CZ ARG A 681 9.278 -7.150 3.719 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.686 -8.210 4.257 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.564 -6.927 3.954 1.00 0.00 N ATOM 0 H ARG A 681 4.506 -2.725 0.876 1.00 0.00 H new ATOM 0 HA ARG A 681 5.258 -4.241 3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.031 -3.559 0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.666 -3.972 2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.717 -5.852 1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.371 -5.809 0.605 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.571 -6.234 3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.971 -7.524 2.395 1.00 0.00 H new ATOM 0 HE ARG A 681 9.075 -5.508 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.697 -8.386 4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.221 -8.849 4.846 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.024 -6.113 3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.093 -7.569 4.544 1.00 0.00 H new ATOM 515 N TYR A 682 6.124 -2.127 4.337 1.00 0.00 N ATOM 516 CA TYR A 682 6.403 -0.856 4.996 1.00 0.00 C ATOM 517 C TYR A 682 7.337 -1.059 6.186 1.00 0.00 C ATOM 518 O TYR A 682 7.301 -2.099 6.841 1.00 0.00 O ATOM 519 CB TYR A 682 5.100 -0.198 5.455 1.00 0.00 C ATOM 520 CG TYR A 682 4.222 0.260 4.312 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.492 1.443 3.636 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.125 -0.490 3.910 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.694 1.865 2.590 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.322 -0.076 2.864 1.00 0.00 C ATOM 525 CZ TYR A 682 2.610 1.102 2.208 1.00 0.00 C ATOM 526 OH TYR A 682 1.813 1.519 1.167 1.00 0.00 O ATOM 0 H TYR A 682 6.180 -2.941 4.949 1.00 0.00 H new ATOM 0 HA TYR A 682 6.895 -0.200 4.279 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.543 -0.904 6.071 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.337 0.658 6.087 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.340 2.043 3.933 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.895 -1.412 4.423 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.918 2.787 2.074 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.473 -0.672 2.562 1.00 0.00 H new ATOM 0 HH TYR A 682 1.094 0.868 1.024 1.00 0.00 H new ATOM 536 N CYS A 683 8.177 -0.068 6.455 1.00 0.00 N ATOM 537 CA CYS A 683 9.118 -0.155 7.564 1.00 0.00 C ATOM 538 C CYS A 683 8.537 0.457 8.839 1.00 0.00 C ATOM 539 O CYS A 683 9.020 0.182 9.938 1.00 0.00 O ATOM 540 CB CYS A 683 10.441 0.529 7.201 1.00 0.00 C ATOM 541 SG CYS A 683 10.350 2.330 7.087 1.00 0.00 S ATOM 0 H CYS A 683 8.226 0.801 5.924 1.00 0.00 H new ATOM 0 HA CYS A 683 9.308 -1.211 7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.189 0.263 7.947 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.789 0.135 6.246 1.00 0.00 H new ATOM 546 N GLY A 684 7.503 1.289 8.698 1.00 0.00 N ATOM 547 CA GLY A 684 6.902 1.910 9.863 1.00 0.00 C ATOM 548 C GLY A 684 5.422 2.188 9.685 1.00 0.00 C ATOM 549 O GLY A 684 4.957 2.432 8.571 1.00 0.00 O ATOM 0 H GLY A 684 7.077 1.540 7.806 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.043 1.262 10.728 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.419 2.845 10.078 1.00 0.00 H new ATOM 553 N SER A 685 4.680 2.146 10.789 1.00 0.00 N ATOM 554 CA SER A 685 3.240 2.389 10.764 1.00 0.00 C ATOM 555 C SER A 685 2.902 3.656 9.982 1.00 0.00 C ATOM 556 O SER A 685 1.877 3.721 9.304 1.00 0.00 O ATOM 557 CB SER A 685 2.697 2.499 12.190 1.00 0.00 C ATOM 558 OG SER A 685 3.624 3.155 13.039 1.00 0.00 O ATOM 0 H SER A 685 5.055 1.945 11.716 1.00 0.00 H new ATOM 0 HA SER A 685 2.769 1.544 10.262 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.755 3.047 12.183 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.484 1.503 12.579 1.00 0.00 H new ATOM 0 HG SER A 685 3.253 3.214 13.944 1.00 0.00 H new ATOM 564 N PHE A 686 3.765 4.663 10.079 1.00 0.00 N ATOM 565 CA PHE A 686 3.544 5.921 9.375 1.00 0.00 C ATOM 566 C PHE A 686 3.712 5.731 7.870 1.00 0.00 C ATOM 567 O PHE A 686 3.029 6.375 7.075 1.00 0.00 O ATOM 568 CB PHE A 686 4.502 6.999 9.886 1.00 0.00 C ATOM 569 CG PHE A 686 5.950 6.714 9.604 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.678 5.872 10.429 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.583 7.292 8.514 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.010 5.611 10.172 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.915 7.035 8.253 1.00 0.00 C ATOM 574 CZ PHE A 686 8.630 6.193 9.083 1.00 0.00 C ATOM 0 H PHE A 686 4.619 4.633 10.635 1.00 0.00 H new ATOM 0 HA PHE A 686 2.522 6.246 9.570 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.235 7.953 9.431 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.367 7.110 10.962 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.199 5.415 11.282 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.028 7.950 7.862 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.567 4.952 10.822 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.397 7.492 7.401 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.671 5.990 8.881 1.00 0.00 H new ATOM 584 N CYS A 687 4.632 4.853 7.487 1.00 0.00 N ATOM 585 CA CYS A 687 4.898 4.593 6.077 1.00 0.00 C ATOM 586 C CYS A 687 3.685 3.986 5.384 1.00 0.00 C ATOM 587 O CYS A 687 3.354 4.358 4.258 1.00 0.00 O ATOM 588 CB CYS A 687 6.101 3.665 5.934 1.00 0.00 C ATOM 589 SG CYS A 687 7.587 4.270 6.764 1.00 0.00 S ATOM 0 H CYS A 687 5.206 4.310 8.132 1.00 0.00 H new ATOM 0 HA CYS A 687 5.117 5.546 5.596 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.843 2.686 6.337 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.318 3.526 4.875 1.00 0.00 H new ATOM 594 N GLN A 688 3.026 3.049 6.054 1.00 0.00 N ATOM 595 CA GLN A 688 1.854 2.399 5.483 1.00 0.00 C ATOM 596 C GLN A 688 0.711 3.395 5.302 1.00 0.00 C ATOM 597 O GLN A 688 -0.023 3.334 4.315 1.00 0.00 O ATOM 598 CB GLN A 688 1.418 1.210 6.344 1.00 0.00 C ATOM 599 CG GLN A 688 0.820 1.590 7.690 1.00 0.00 C ATOM 600 CD GLN A 688 -0.559 0.997 7.899 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.442 1.636 8.468 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.748 -0.236 7.441 1.00 0.00 N ATOM 0 H GLN A 688 3.281 2.724 6.987 1.00 0.00 H new ATOM 0 HA GLN A 688 2.124 2.019 4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.686 0.624 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.280 0.565 6.513 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.482 1.252 8.487 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.760 2.676 7.764 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.013 -0.729 6.975 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.655 -0.689 7.556 1.00 0.00 H new ATOM 611 N HIS A 689 0.564 4.313 6.254 1.00 0.00 N ATOM 612 CA HIS A 689 -0.489 5.322 6.193 1.00 0.00 C ATOM 613 C HIS A 689 -0.218 6.345 5.093 1.00 0.00 C ATOM 614 O HIS A 689 -1.142 6.813 4.427 1.00 0.00 O ATOM 615 CB HIS A 689 -0.618 6.033 7.541 1.00 0.00 C ATOM 616 CG HIS A 689 -1.605 5.387 8.460 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.282 4.220 8.348 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.998 5.943 9.658 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.063 4.094 9.470 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.873 5.146 10.245 1.00 0.00 N flip ATOM 0 H HIS A 689 1.162 4.379 7.078 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.424 4.813 5.961 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.358 6.056 8.026 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.914 7.068 7.371 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.223 3.558 7.574 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.646 6.884 10.055 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.725 3.268 9.684 1.00 0.00 H new ATOM 629 N LYS A 690 1.051 6.694 4.913 1.00 0.00 N ATOM 630 CA LYS A 690 1.444 7.670 3.901 1.00 0.00 C ATOM 631 C LYS A 690 0.984 7.240 2.511 1.00 0.00 C ATOM 632 O LYS A 690 0.325 7.994 1.797 1.00 0.00 O ATOM 633 CB LYS A 690 2.964 7.852 3.909 1.00 0.00 C ATOM 634 CG LYS A 690 3.427 9.214 3.411 1.00 0.00 C ATOM 635 CD LYS A 690 2.835 9.551 2.050 1.00 0.00 C ATOM 636 CE LYS A 690 3.212 8.520 0.996 1.00 0.00 C ATOM 637 NZ LYS A 690 4.076 9.103 -0.066 1.00 0.00 N ATOM 0 H LYS A 690 1.827 6.315 5.456 1.00 0.00 H new ATOM 0 HA LYS A 690 0.963 8.618 4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.332 7.703 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.416 7.077 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.141 9.980 4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.515 9.227 3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.749 9.608 2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.183 10.535 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.732 7.688 1.471 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.307 8.114 0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.311 8.369 -0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.570 9.880 -0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.952 9.468 0.360 1.00 0.00 H new ATOM 651 N ASP A 691 1.335 6.013 2.141 1.00 0.00 N ATOM 652 CA ASP A 691 0.955 5.476 0.839 1.00 0.00 C ATOM 653 C ASP A 691 -0.445 4.867 0.884 1.00 0.00 C ATOM 654 O ASP A 691 -1.010 4.519 -0.152 1.00 0.00 O ATOM 655 CB ASP A 691 1.966 4.421 0.385 1.00 0.00 C ATOM 656 CG ASP A 691 3.104 5.018 -0.420 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.757 5.958 0.082 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.342 4.547 -1.551 1.00 0.00 O ATOM 0 H ASP A 691 1.879 5.374 2.721 1.00 0.00 H new ATOM 0 HA ASP A 691 0.950 6.299 0.124 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.371 3.911 1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.456 3.668 -0.216 1.00 0.00 H new ATOM 663 N TRP A 692 -0.997 4.732 2.091 1.00 0.00 N ATOM 664 CA TRP A 692 -2.327 4.155 2.271 1.00 0.00 C ATOM 665 C TRP A 692 -3.331 4.715 1.266 1.00 0.00 C ATOM 666 O TRP A 692 -4.115 3.965 0.685 1.00 0.00 O ATOM 667 CB TRP A 692 -2.824 4.401 3.697 1.00 0.00 C ATOM 668 CG TRP A 692 -4.180 3.824 3.966 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.212 4.427 4.628 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.654 2.527 3.581 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.296 3.585 4.677 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.979 2.414 4.041 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.087 1.450 2.892 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.745 1.270 3.833 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.848 0.316 2.686 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.166 0.234 3.155 1.00 0.00 C ATOM 0 H TRP A 692 -0.542 5.015 2.959 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.243 3.082 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.110 3.973 4.401 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.851 5.475 3.883 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.180 5.420 5.051 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.192 3.797 5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.072 1.504 2.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.761 1.204 4.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.420 -0.521 2.155 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.736 -0.666 2.977 1.00 0.00 H new ATOM 687 N GLU A 693 -3.316 6.032 1.069 1.00 0.00 N ATOM 688 CA GLU A 693 -4.240 6.678 0.142 1.00 0.00 C ATOM 689 C GLU A 693 -4.190 6.024 -1.238 1.00 0.00 C ATOM 690 O GLU A 693 -5.224 5.815 -1.873 1.00 0.00 O ATOM 691 CB GLU A 693 -3.930 8.179 0.039 1.00 0.00 C ATOM 692 CG GLU A 693 -3.299 8.603 -1.280 1.00 0.00 C ATOM 693 CD GLU A 693 -2.903 10.067 -1.294 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.186 10.496 -0.365 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.308 10.783 -2.233 1.00 0.00 O ATOM 0 H GLU A 693 -2.675 6.671 1.539 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.250 6.554 0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.854 8.739 0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.260 8.456 0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.418 7.990 -1.470 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.001 8.413 -2.092 1.00 0.00 H new ATOM 702 N LYS A 694 -2.986 5.702 -1.693 1.00 0.00 N ATOM 703 CA LYS A 694 -2.808 5.071 -2.994 1.00 0.00 C ATOM 704 C LYS A 694 -2.923 3.553 -2.894 1.00 0.00 C ATOM 705 O LYS A 694 -3.610 2.918 -3.694 1.00 0.00 O ATOM 706 CB LYS A 694 -1.448 5.452 -3.584 1.00 0.00 C ATOM 707 CG LYS A 694 -1.318 6.932 -3.906 1.00 0.00 C ATOM 708 CD LYS A 694 0.057 7.466 -3.535 1.00 0.00 C ATOM 709 CE LYS A 694 0.053 8.102 -2.155 1.00 0.00 C ATOM 710 NZ LYS A 694 1.355 8.754 -1.840 1.00 0.00 N ATOM 0 H LYS A 694 -2.119 5.867 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.600 5.430 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.664 5.172 -2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.281 4.875 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.496 7.091 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -2.084 7.491 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.783 6.653 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.375 8.201 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 694 -0.746 8.841 -2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -0.163 7.341 -1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 1.269 9.290 -0.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.091 8.027 -1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 1.615 9.401 -2.612 1.00 0.00 H new ATOM 724 N HIS A 695 -2.227 2.975 -1.920 1.00 0.00 N ATOM 725 CA HIS A 695 -2.228 1.528 -1.729 1.00 0.00 C ATOM 726 C HIS A 695 -3.635 0.971 -1.520 1.00 0.00 C ATOM 727 O HIS A 695 -3.982 -0.069 -2.079 1.00 0.00 O ATOM 728 CB HIS A 695 -1.344 1.147 -0.543 1.00 0.00 C ATOM 729 CG HIS A 695 -1.269 -0.329 -0.318 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.914 -1.234 -1.293 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.530 -1.061 0.795 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.971 -2.460 -0.757 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.340 -2.409 0.509 1.00 0.00 N ATOM 0 H HIS A 695 -1.654 3.487 -1.249 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.829 1.087 -2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.339 1.535 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.728 1.627 0.357 1.00 0.00 H new ATOM 0 HD1 HIS A 695 -0.654 -1.010 -2.254 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.836 -0.661 1.750 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.745 -3.371 -1.291 1.00 0.00 H new ATOM 741 N HIS A 696 -4.438 1.645 -0.703 1.00 0.00 N ATOM 742 CA HIS A 696 -5.795 1.195 -0.413 1.00 0.00 C ATOM 743 C HIS A 696 -6.615 0.984 -1.681 1.00 0.00 C ATOM 744 O HIS A 696 -7.500 0.129 -1.709 1.00 0.00 O ATOM 745 CB HIS A 696 -6.510 2.137 0.566 1.00 0.00 C ATOM 746 CG HIS A 696 -6.979 3.432 -0.018 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.701 4.704 0.345 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.865 3.521 -1.071 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.415 5.531 -0.483 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.108 4.795 -1.328 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.171 2.508 -0.229 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.704 0.224 0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.370 1.614 0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.835 2.354 1.394 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.075 4.995 1.096 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.293 2.683 -1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.410 6.610 -0.448 1.00 0.00 H new ATOM 759 N HIS A 697 -6.310 1.729 -2.742 1.00 0.00 N ATOM 760 CA HIS A 697 -7.027 1.559 -4.003 1.00 0.00 C ATOM 761 C HIS A 697 -6.864 0.128 -4.510 1.00 0.00 C ATOM 762 O HIS A 697 -7.713 -0.381 -5.243 1.00 0.00 O ATOM 763 CB HIS A 697 -6.492 2.522 -5.071 1.00 0.00 C ATOM 764 CG HIS A 697 -6.603 3.972 -4.719 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.754 4.548 -4.221 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.698 4.975 -4.819 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.550 5.841 -4.034 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.311 6.123 -4.387 1.00 0.00 N ATOM 0 H HIS A 697 -5.583 2.445 -2.755 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.080 1.774 -3.820 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.444 2.287 -5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.031 2.346 -6.002 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.682 4.887 -5.173 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.275 6.547 -3.656 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.879 7.046 -4.345 1.00 0.00 H new ATOM 777 N ILE A 698 -5.758 -0.512 -4.130 1.00 0.00 N ATOM 778 CA ILE A 698 -5.478 -1.877 -4.564 1.00 0.00 C ATOM 779 C ILE A 698 -5.754 -2.888 -3.456 1.00 0.00 C ATOM 780 O ILE A 698 -6.413 -3.903 -3.683 1.00 0.00 O ATOM 781 CB ILE A 698 -4.012 -2.063 -5.033 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.345 -0.722 -5.369 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.962 -2.993 -6.236 1.00 0.00 C ATOM 784 CD1 ILE A 698 -2.099 -0.452 -4.552 1.00 0.00 C ATOM 0 H ILE A 698 -5.044 -0.107 -3.524 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.147 -2.055 -5.406 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.455 -2.509 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.087 -0.708 -6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -4.061 0.083 -5.204 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.928 -3.117 -6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.376 -3.964 -5.963 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.546 -2.566 -7.051 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.677 0.511 -4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -2.355 -0.435 -3.493 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.366 -1.238 -4.735 1.00 0.00 H new ATOM 796 N CYS A 699 -5.236 -2.609 -2.259 1.00 0.00 N ATOM 797 CA CYS A 699 -5.402 -3.480 -1.094 1.00 0.00 C ATOM 798 C CYS A 699 -6.753 -4.180 -1.071 1.00 0.00 C ATOM 799 O CYS A 699 -7.790 -3.574 -1.338 1.00 0.00 O ATOM 800 CB CYS A 699 -5.227 -2.668 0.190 1.00 0.00 C ATOM 801 SG CYS A 699 -4.814 -3.665 1.642 1.00 0.00 S ATOM 0 H CYS A 699 -4.688 -1.770 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.636 -4.253 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.442 -1.928 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.148 -2.119 0.389 1.00 0.00 H new ATOM 806 N GLY A 700 -6.724 -5.463 -0.726 1.00 0.00 N ATOM 807 CA GLY A 700 -7.943 -6.238 -0.641 1.00 0.00 C ATOM 808 C GLY A 700 -8.764 -5.868 0.578 1.00 0.00 C ATOM 809 O GLY A 700 -9.873 -6.370 0.764 1.00 0.00 O ATOM 0 H GLY A 700 -5.873 -5.980 -0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 700 -8.537 -6.080 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 700 -7.697 -7.299 -0.604 1.00 0.00 H new ATOM 813 N GLN A 701 -8.213 -4.986 1.414 1.00 0.00 N ATOM 814 CA GLN A 701 -8.896 -4.544 2.627 1.00 0.00 C ATOM 815 C GLN A 701 -9.046 -5.692 3.620 1.00 0.00 C ATOM 816 O GLN A 701 -8.332 -5.756 4.621 1.00 0.00 O ATOM 817 CB GLN A 701 -10.269 -3.958 2.287 1.00 0.00 C ATOM 818 CG GLN A 701 -10.266 -2.446 2.140 1.00 0.00 C ATOM 819 CD GLN A 701 -10.931 -1.743 3.307 1.00 0.00 C ATOM 820 OE1 GLN A 701 -12.016 -2.130 3.742 1.00 0.00 O ATOM 821 NE2 GLN A 701 -10.283 -0.703 3.820 1.00 0.00 N ATOM 0 H GLN A 701 -7.295 -4.565 1.271 1.00 0.00 H new ATOM 0 HA GLN A 701 -8.287 -3.768 3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 701 -10.625 -4.404 1.358 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -10.977 -4.237 3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -9.238 -2.096 2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -10.779 -2.174 1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -9.386 -0.417 3.428 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -10.683 -0.190 4.606 1.00 0.00 H new ATOM 830 N THR A 702 -9.980 -6.595 3.341 1.00 0.00 N ATOM 831 CA THR A 702 -10.222 -7.737 4.215 1.00 0.00 C ATOM 832 C THR A 702 -10.050 -9.051 3.459 1.00 0.00 C ATOM 833 O THR A 702 -9.114 -9.809 3.715 1.00 0.00 O ATOM 834 CB THR A 702 -11.627 -7.660 4.814 1.00 0.00 C ATOM 835 OG1 THR A 702 -12.103 -6.326 4.805 1.00 0.00 O ATOM 836 CG2 THR A 702 -11.698 -8.164 6.239 1.00 0.00 C ATOM 0 H THR A 702 -10.581 -6.558 2.518 1.00 0.00 H new ATOM 0 HA THR A 702 -9.489 -7.705 5.021 1.00 0.00 H new ATOM 0 HB THR A 702 -12.244 -8.304 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 702 -13.004 -6.297 5.190 1.00 0.00 H new ATOM 0 HG21 THR A 702 -12.722 -8.082 6.603 1.00 0.00 H new ATOM 0 HG22 THR A 702 -11.384 -9.207 6.272 1.00 0.00 H new ATOM 0 HG23 THR A 702 -11.039 -7.567 6.869 1.00 0.00 H new ATOM 844 N LEU A 703 -10.960 -9.316 2.527 1.00 0.00 N ATOM 845 CA LEU A 703 -10.909 -10.540 1.736 1.00 0.00 C ATOM 846 C LEU A 703 -11.091 -10.239 0.252 1.00 0.00 C ATOM 847 O LEU A 703 -11.625 -9.193 -0.119 1.00 0.00 O ATOM 848 CB LEU A 703 -11.988 -11.519 2.205 1.00 0.00 C ATOM 849 CG LEU A 703 -11.663 -12.996 1.975 1.00 0.00 C ATOM 850 CD1 LEU A 703 -10.519 -13.437 2.875 1.00 0.00 C ATOM 851 CD2 LEU A 703 -12.896 -13.854 2.217 1.00 0.00 C ATOM 0 H LEU A 703 -11.741 -8.700 2.301 1.00 0.00 H new ATOM 0 HA LEU A 703 -9.928 -10.993 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -12.162 -11.362 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -12.920 -11.283 1.691 1.00 0.00 H new ATOM 0 HG LEU A 703 -11.352 -13.124 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -10.302 -14.490 2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -9.633 -12.842 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -10.801 -13.296 3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -12.648 -14.902 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -13.236 -13.721 3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -13.688 -13.554 1.531 1.00 0.00 H new ATOM 863 N GLN A 704 -10.643 -11.162 -0.592 1.00 0.00 N ATOM 864 CA GLN A 704 -10.756 -10.997 -2.037 1.00 0.00 C ATOM 865 C GLN A 704 -12.218 -10.905 -2.460 1.00 0.00 C ATOM 866 O GLN A 704 -12.844 -11.914 -2.789 1.00 0.00 O ATOM 867 CB GLN A 704 -10.076 -12.162 -2.759 1.00 0.00 C ATOM 868 CG GLN A 704 -9.455 -11.772 -4.091 1.00 0.00 C ATOM 869 CD GLN A 704 -10.492 -11.571 -5.179 1.00 0.00 C ATOM 870 OE1 GLN A 704 -11.207 -10.455 -5.116 1.00 0.00 O flip ATOM 871 NE2 GLN A 704 -10.647 -12.411 -6.067 1.00 0.00 N flip ATOM 0 H GLN A 704 -10.198 -12.032 -0.301 1.00 0.00 H new ATOM 0 HA GLN A 704 -10.257 -10.068 -2.312 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -9.301 -12.576 -2.114 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -10.808 -12.952 -2.926 1.00 0.00 H new ATOM 0 HG2 GLN A 704 -8.882 -10.853 -3.966 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -8.753 -12.546 -4.401 1.00 0.00 H new ATOM 0 HE21 GLN A 704 -10.074 -13.255 -6.076 1.00 0.00 H new ATOM 0 HE22 GLN A 704 -11.348 -12.262 -6.793 1.00 0.00 H new ATOM 880 N ALA A 705 -12.758 -9.691 -2.449 1.00 0.00 N ATOM 881 CA ALA A 705 -14.146 -9.470 -2.832 1.00 0.00 C ATOM 882 C ALA A 705 -14.367 -8.034 -3.294 1.00 0.00 C ATOM 883 O ALA A 705 -13.920 -7.088 -2.647 1.00 0.00 O ATOM 884 CB ALA A 705 -15.071 -9.801 -1.671 1.00 0.00 C ATOM 0 H ALA A 705 -12.255 -8.846 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 705 -14.377 -10.131 -3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -16.105 -9.632 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -14.941 -10.846 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -14.830 -9.163 -0.821 1.00 0.00 H new ATOM 890 N GLN A 706 -15.062 -7.880 -4.417 1.00 0.00 N ATOM 891 CA GLN A 706 -15.344 -6.558 -4.965 1.00 0.00 C ATOM 892 C GLN A 706 -16.691 -6.042 -4.471 1.00 0.00 C ATOM 893 O GLN A 706 -17.656 -6.798 -4.364 1.00 0.00 O ATOM 894 CB GLN A 706 -15.333 -6.603 -6.494 1.00 0.00 C ATOM 895 CG GLN A 706 -14.053 -7.180 -7.077 1.00 0.00 C ATOM 896 CD GLN A 706 -13.686 -6.555 -8.409 1.00 0.00 C ATOM 897 OE1 GLN A 706 -13.718 -7.214 -9.448 1.00 0.00 O ATOM 898 NE2 GLN A 706 -13.333 -5.274 -8.384 1.00 0.00 N ATOM 0 H GLN A 706 -15.440 -8.653 -4.964 1.00 0.00 H new ATOM 0 HA GLN A 706 -14.565 -5.877 -4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -16.179 -7.198 -6.838 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -15.475 -5.594 -6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -13.236 -7.029 -6.371 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -14.169 -8.256 -7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -13.320 -4.766 -7.500 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -13.075 -4.799 -9.249 1.00 0.00 H new ATOM 907 N GLN A 707 -16.749 -4.747 -4.171 1.00 0.00 N ATOM 908 CA GLN A 707 -17.978 -4.129 -3.687 1.00 0.00 C ATOM 909 C GLN A 707 -18.444 -4.784 -2.392 1.00 0.00 C ATOM 910 O GLN A 707 -19.128 -5.827 -2.468 1.00 0.00 O ATOM 911 CB GLN A 707 -19.076 -4.232 -4.747 1.00 0.00 C ATOM 912 CG GLN A 707 -18.891 -3.270 -5.910 1.00 0.00 C ATOM 913 CD GLN A 707 -17.572 -3.470 -6.629 1.00 0.00 C ATOM 914 OE1 GLN A 707 -16.528 -2.998 -6.178 1.00 0.00 O ATOM 915 NE2 GLN A 707 -17.613 -4.175 -7.754 1.00 0.00 N ATOM 916 OXT GLN A 707 -18.122 -4.249 -1.309 1.00 0.00 O ATOM 0 H GLN A 707 -15.959 -4.107 -4.255 1.00 0.00 H new ATOM 0 HA GLN A 707 -17.772 -3.078 -3.487 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -19.104 -5.252 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -20.041 -4.041 -4.278 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -19.710 -3.400 -6.618 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -18.948 -2.246 -5.542 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -18.501 -4.547 -8.090 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -16.756 -4.344 -8.281 1.00 0.00 H new TER 925 GLN A 707 HETATM 926 ZN ZN A 1 9.172 3.321 5.350 1.00 0.00 ZN HETATM 927 ZN ZN A 2 -2.531 -3.826 1.323 1.00 0.00 ZN