USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=20 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 HE2:sc= -9.4! C(o=-17!,f=-13!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -4.02! C(o=-13!,f=-13!) USER MOD Set 2.1: A 690 LYS NZ :NH3+ 176:sc= 0.00164 (180deg=0.00108) USER MOD Set 2.2: A 694 LYS NZ :NH3+ -163:sc= 0 (180deg=0) USER MOD Set 3.1: A 688 GLN : amide:sc= -2.32 K(o=-3.6,f=-6.1!) USER MOD Set 3.2: A 689 HIS :FLIP no HE2:sc= -1.32 F(o=-5.2,f=-3.6) USER MOD Single : A 659 SER OG : rot 45:sc= 1.2 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 180:sc= -0.0881 USER MOD Single : A 665 ASN : amide:sc= -5.31 K(o=-5.3,f=-10!) 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 180:sc= -1.01 USER MOD Single : A 675 SER OG : rot -76:sc= 1.18 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.165 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.266 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0373 USER MOD Single : A 701 GLN : amide:sc= -0.165 X(o=-0.16,f=0) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= -0.0175 K(o=-0.017,f=-1.1) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 707 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : B1101 THR OG1 : rot -61:sc= 0.624 USER MOD Single : B1103 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= -0.319 K(o=-0.32,f=-2.6!) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0496 USER MOD Single : B1111 SER OG : rot 180:sc= 0 USER MOD Single : B1113 LYS NZ :NH3+ -166:sc= -0.011 (180deg=-0.176) USER MOD ----------------------------------------------------------------- ATOM 1 N THR B1101 -6.783 11.636 5.818 1.00 0.00 N ATOM 2 CA THR B1101 -8.259 11.538 5.965 1.00 0.00 C ATOM 3 C THR B1101 -8.793 10.262 5.320 1.00 0.00 C ATOM 4 O THR B1101 -9.630 10.312 4.418 1.00 0.00 O ATOM 5 CB THR B1101 -8.896 12.767 5.315 1.00 0.00 C ATOM 6 OG1 THR B1101 -10.309 12.699 5.389 1.00 0.00 O ATOM 7 CG2 THR B1101 -8.520 12.935 3.858 1.00 0.00 C ATOM 0 HA THR B1101 -8.513 11.500 7.024 1.00 0.00 H new ATOM 0 HB THR B1101 -8.513 13.621 5.874 1.00 0.00 H new ATOM 0 HG1 THR B1101 -10.624 11.902 4.913 1.00 0.00 H new ATOM 0 HG21 THR B1101 -9.005 13.825 3.457 1.00 0.00 H new ATOM 0 HG22 THR B1101 -7.439 13.041 3.771 1.00 0.00 H new ATOM 0 HG23 THR B1101 -8.845 12.060 3.295 1.00 0.00 H new ATOM 15 N ILE B1102 -8.303 9.120 5.791 1.00 0.00 N ATOM 16 CA ILE B1102 -8.729 7.829 5.261 1.00 0.00 C ATOM 17 C ILE B1102 -8.953 6.825 6.386 1.00 0.00 C ATOM 18 O ILE B1102 -8.454 7.000 7.498 1.00 0.00 O ATOM 19 CB ILE B1102 -7.694 7.257 4.275 1.00 0.00 C ATOM 20 CG1 ILE B1102 -7.276 8.325 3.263 1.00 0.00 C ATOM 21 CG2 ILE B1102 -8.256 6.036 3.563 1.00 0.00 C ATOM 22 CD1 ILE B1102 -6.020 7.971 2.495 1.00 0.00 C ATOM 0 H ILE B1102 -7.611 9.062 6.538 1.00 0.00 H new ATOM 0 HA ILE B1102 -9.667 7.996 4.732 1.00 0.00 H new ATOM 0 HB ILE B1102 -6.812 6.950 4.837 1.00 0.00 H new ATOM 0 HG12 ILE B1102 -8.091 8.484 2.557 1.00 0.00 H new ATOM 0 HG13 ILE B1102 -7.119 9.268 3.786 1.00 0.00 H new ATOM 0 HG21 ILE B1102 -7.512 5.644 2.870 1.00 0.00 H new ATOM 0 HG22 ILE B1102 -8.507 5.270 4.297 1.00 0.00 H new ATOM 0 HG23 ILE B1102 -9.153 6.317 3.011 1.00 0.00 H new ATOM 0 HD11 ILE B1102 -5.783 8.773 1.796 1.00 0.00 H new ATOM 0 HD12 ILE B1102 -5.192 7.840 3.192 1.00 0.00 H new ATOM 0 HD13 ILE B1102 -6.180 7.044 1.944 1.00 0.00 H new ATOM 34 N SER B1103 -9.707 5.770 6.091 1.00 0.00 N ATOM 35 CA SER B1103 -9.998 4.735 7.079 1.00 0.00 C ATOM 36 C SER B1103 -8.711 4.158 7.661 1.00 0.00 C ATOM 37 O SER B1103 -7.617 4.652 7.387 1.00 0.00 O ATOM 38 CB SER B1103 -10.831 3.618 6.446 1.00 0.00 C ATOM 39 OG SER B1103 -11.808 3.135 7.352 1.00 0.00 O ATOM 0 H SER B1103 -10.128 5.609 5.176 1.00 0.00 H new ATOM 0 HA SER B1103 -10.568 5.191 7.889 1.00 0.00 H new ATOM 0 HB2 SER B1103 -11.318 3.990 5.545 1.00 0.00 H new ATOM 0 HB3 SER B1103 -10.177 2.801 6.141 1.00 0.00 H new ATOM 0 HG SER B1103 -12.328 2.423 6.924 1.00 0.00 H new ATOM 45 N ASN B1104 -8.851 3.112 8.469 1.00 0.00 N ATOM 46 CA ASN B1104 -7.699 2.469 9.092 1.00 0.00 C ATOM 47 C ASN B1104 -7.358 1.157 8.385 1.00 0.00 C ATOM 48 O ASN B1104 -8.132 0.202 8.432 1.00 0.00 O ATOM 49 CB ASN B1104 -7.979 2.204 10.573 1.00 0.00 C ATOM 50 CG ASN B1104 -7.418 3.289 11.471 1.00 0.00 C ATOM 51 OD1 ASN B1104 -6.569 4.078 11.055 1.00 0.00 O ATOM 52 ND2 ASN B1104 -7.890 3.333 12.711 1.00 0.00 N ATOM 0 H ASN B1104 -9.749 2.692 8.708 1.00 0.00 H new ATOM 0 HA ASN B1104 -6.846 3.141 9.003 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.055 2.128 10.728 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.548 1.244 10.855 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -7.549 4.041 13.362 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.593 2.659 13.013 1.00 0.00 H new ATOM 59 N PRO B1105 -6.190 1.089 7.720 1.00 0.00 N ATOM 60 CA PRO B1105 -5.759 -0.118 7.008 1.00 0.00 C ATOM 61 C PRO B1105 -5.437 -1.268 7.960 1.00 0.00 C ATOM 62 O PRO B1105 -5.111 -1.046 9.126 1.00 0.00 O ATOM 63 CB PRO B1105 -4.496 0.331 6.268 1.00 0.00 C ATOM 64 CG PRO B1105 -3.986 1.485 7.057 1.00 0.00 C ATOM 65 CD PRO B1105 -5.199 2.177 7.608 1.00 0.00 C ATOM 0 HA PRO B1105 -6.539 -0.500 6.350 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.760 -0.471 6.219 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.720 0.621 5.242 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.330 1.149 7.860 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.403 2.159 6.430 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.995 2.636 8.575 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.545 2.970 6.945 1.00 0.00 H new ATOM 73 N PRO B1106 -5.523 -2.517 7.471 1.00 0.00 N ATOM 74 CA PRO B1106 -5.239 -3.705 8.284 1.00 0.00 C ATOM 75 C PRO B1106 -3.883 -3.619 8.981 1.00 0.00 C ATOM 76 O PRO B1106 -3.075 -2.740 8.678 1.00 0.00 O ATOM 77 CB PRO B1106 -5.246 -4.844 7.263 1.00 0.00 C ATOM 78 CG PRO B1106 -6.118 -4.356 6.160 1.00 0.00 C ATOM 79 CD PRO B1106 -5.905 -2.870 6.091 1.00 0.00 C ATOM 0 HA PRO B1106 -5.964 -3.833 9.088 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.240 -5.062 6.906 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.636 -5.764 7.699 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.856 -4.832 5.215 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -7.164 -4.592 6.356 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -5.123 -2.608 5.378 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.809 -2.348 5.778 1.00 0.00 H new ATOM 87 N PRO B1107 -3.615 -4.534 9.929 1.00 0.00 N ATOM 88 CA PRO B1107 -2.348 -4.556 10.669 1.00 0.00 C ATOM 89 C PRO B1107 -1.171 -4.979 9.797 1.00 0.00 C ATOM 90 O PRO B1107 -1.350 -5.625 8.764 1.00 0.00 O ATOM 91 CB PRO B1107 -2.598 -5.591 11.769 1.00 0.00 C ATOM 92 CG PRO B1107 -3.649 -6.487 11.214 1.00 0.00 C ATOM 93 CD PRO B1107 -4.523 -5.617 10.353 1.00 0.00 C ATOM 0 HA PRO B1107 -2.080 -3.569 11.045 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.690 -6.145 12.005 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.930 -5.115 12.692 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.206 -7.294 10.630 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.227 -6.952 12.013 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.920 -6.166 9.499 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.377 -5.231 10.909 1.00 0.00 H new ATOM 101 N LEU B1108 0.034 -4.611 10.222 1.00 0.00 N ATOM 102 CA LEU B1108 1.243 -4.954 9.482 1.00 0.00 C ATOM 103 C LEU B1108 1.902 -6.200 10.064 1.00 0.00 C ATOM 104 O LEU B1108 1.866 -6.425 11.274 1.00 0.00 O ATOM 105 CB LEU B1108 2.230 -3.783 9.508 1.00 0.00 C ATOM 106 CG LEU B1108 2.067 -2.768 8.375 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.851 -1.499 8.675 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.514 -3.371 7.051 1.00 0.00 C ATOM 0 H LEU B1108 0.199 -4.076 11.074 1.00 0.00 H new ATOM 0 HA LEU B1108 0.961 -5.162 8.450 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.125 -3.261 10.459 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.244 -4.182 9.473 1.00 0.00 H new ATOM 0 HG LEU B1108 1.011 -2.508 8.297 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.722 -0.790 7.857 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.485 -1.056 9.601 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.908 -1.741 8.782 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.391 -2.635 6.256 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.563 -3.660 7.119 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.909 -4.250 6.829 1.00 0.00 H new ATOM 120 N ILE B1109 2.510 -7.004 9.198 1.00 0.00 N ATOM 121 CA ILE B1109 3.184 -8.224 9.630 1.00 0.00 C ATOM 122 C ILE B1109 4.686 -8.126 9.402 1.00 0.00 C ATOM 123 O ILE B1109 5.138 -7.905 8.279 1.00 0.00 O ATOM 124 CB ILE B1109 2.648 -9.473 8.894 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.167 -9.118 7.488 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.524 -10.113 9.689 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.945 -10.325 6.603 1.00 0.00 C ATOM 0 H ILE B1109 2.550 -6.833 8.193 1.00 0.00 H new ATOM 0 HA ILE B1109 2.978 -8.331 10.695 1.00 0.00 H new ATOM 0 HB ILE B1109 3.466 -10.188 8.802 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.236 -8.556 7.562 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.899 -8.462 7.017 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.157 -10.991 9.158 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.896 -10.411 10.669 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.711 -9.397 9.811 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.604 -9.998 5.621 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.880 -10.876 6.498 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.191 -10.971 7.052 1.00 0.00 H new ATOM 139 N SER B1110 5.459 -8.296 10.468 1.00 0.00 N ATOM 140 CA SER B1110 6.911 -8.229 10.369 1.00 0.00 C ATOM 141 C SER B1110 7.503 -9.614 10.156 1.00 0.00 C ATOM 142 O SER B1110 7.222 -10.544 10.913 1.00 0.00 O ATOM 143 CB SER B1110 7.507 -7.599 11.628 1.00 0.00 C ATOM 144 OG SER B1110 6.674 -7.820 12.754 1.00 0.00 O ATOM 0 H SER B1110 5.106 -8.480 11.407 1.00 0.00 H new ATOM 0 HA SER B1110 7.160 -7.606 9.510 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.495 -8.019 11.815 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.639 -6.528 11.475 1.00 0.00 H new ATOM 0 HG SER B1110 7.079 -7.409 13.546 1.00 0.00 H new ATOM 150 N SER B1111 8.328 -9.745 9.126 1.00 0.00 N ATOM 151 CA SER B1111 8.967 -11.016 8.817 1.00 0.00 C ATOM 152 C SER B1111 10.471 -10.922 9.032 1.00 0.00 C ATOM 153 O SER B1111 11.075 -9.873 8.808 1.00 0.00 O ATOM 154 CB SER B1111 8.666 -11.431 7.377 1.00 0.00 C ATOM 155 OG SER B1111 9.357 -12.620 7.033 1.00 0.00 O ATOM 0 H SER B1111 8.570 -8.985 8.490 1.00 0.00 H new ATOM 0 HA SER B1111 8.565 -11.774 9.489 1.00 0.00 H new ATOM 0 HB2 SER B1111 7.593 -11.582 7.256 1.00 0.00 H new ATOM 0 HB3 SER B1111 8.954 -10.630 6.697 1.00 0.00 H new ATOM 0 HG SER B1111 9.146 -12.865 6.108 1.00 0.00 H new ATOM 161 N ALA B1112 11.068 -12.020 9.472 1.00 0.00 N ATOM 162 CA ALA B1112 12.503 -12.057 9.724 1.00 0.00 C ATOM 163 C ALA B1112 12.955 -13.457 10.125 1.00 0.00 C ATOM 164 O ALA B1112 12.346 -14.097 10.981 1.00 0.00 O ATOM 165 CB ALA B1112 12.869 -11.048 10.804 1.00 0.00 C ATOM 0 H ALA B1112 10.583 -12.897 9.662 1.00 0.00 H new ATOM 0 HA ALA B1112 13.020 -11.792 8.802 1.00 0.00 H new ATOM 0 HB1 ALA B1112 13.943 -11.083 10.986 1.00 0.00 H new ATOM 0 HB2 ALA B1112 12.589 -10.047 10.477 1.00 0.00 H new ATOM 0 HB3 ALA B1112 12.338 -11.291 11.724 1.00 0.00 H new ATOM 171 N LYS B1113 14.031 -13.925 9.499 1.00 0.00 N ATOM 172 CA LYS B1113 14.568 -15.250 9.790 1.00 0.00 C ATOM 173 C LYS B1113 16.048 -15.168 10.146 1.00 0.00 C ATOM 174 O LYS B1113 16.664 -14.106 10.048 1.00 0.00 O ATOM 175 CB LYS B1113 14.370 -16.178 8.590 1.00 0.00 C ATOM 176 CG LYS B1113 12.962 -16.740 8.481 1.00 0.00 C ATOM 177 CD LYS B1113 12.690 -17.774 9.560 1.00 0.00 C ATOM 178 CE LYS B1113 13.390 -19.090 9.259 1.00 0.00 C ATOM 179 NZ LYS B1113 12.763 -19.803 8.114 1.00 0.00 N ATOM 0 H LYS B1113 14.547 -13.407 8.788 1.00 0.00 H new ATOM 0 HA LYS B1113 14.028 -15.655 10.646 1.00 0.00 H new ATOM 0 HB2 LYS B1113 14.606 -15.632 7.676 1.00 0.00 H new ATOM 0 HB3 LYS B1113 15.078 -17.004 8.660 1.00 0.00 H new ATOM 0 HG2 LYS B1113 12.238 -15.929 8.562 1.00 0.00 H new ATOM 0 HG3 LYS B1113 12.825 -17.193 7.499 1.00 0.00 H new ATOM 0 HD2 LYS B1113 13.028 -17.393 10.524 1.00 0.00 H new ATOM 0 HD3 LYS B1113 11.616 -17.942 9.642 1.00 0.00 H new ATOM 0 HE2 LYS B1113 14.440 -18.900 9.037 1.00 0.00 H new ATOM 0 HE3 LYS B1113 13.361 -19.727 10.143 1.00 0.00 H new ATOM 0 HZ1 LYS B1113 13.104 -20.785 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS B1113 11.729 -19.798 8.226 1.00 0.00 H new ATOM 0 HZ3 LYS B1113 13.017 -19.325 7.226 1.00 0.00 H new TER 193 LYS B1113 ATOM 194 N ASP A 658 17.439 -6.136 -5.374 1.00 0.00 N ATOM 195 CA ASP A 658 16.371 -5.389 -4.719 1.00 0.00 C ATOM 196 C ASP A 658 15.115 -5.365 -5.583 1.00 0.00 C ATOM 197 O ASP A 658 15.167 -5.017 -6.763 1.00 0.00 O ATOM 198 CB ASP A 658 16.828 -3.960 -4.422 1.00 0.00 C ATOM 199 CG ASP A 658 15.942 -3.271 -3.403 1.00 0.00 C ATOM 200 OD1 ASP A 658 16.235 -3.378 -2.193 1.00 0.00 O ATOM 201 OD2 ASP A 658 14.956 -2.623 -3.814 1.00 0.00 O ATOM 0 HA ASP A 658 16.134 -5.890 -3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 658 17.854 -3.978 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 658 16.831 -3.383 -5.347 1.00 0.00 H new ATOM 206 N SER A 659 13.985 -5.737 -4.989 1.00 0.00 N ATOM 207 CA SER A 659 12.716 -5.757 -5.704 1.00 0.00 C ATOM 208 C SER A 659 11.556 -6.016 -4.748 1.00 0.00 C ATOM 209 O SER A 659 10.510 -5.373 -4.836 1.00 0.00 O ATOM 210 CB SER A 659 12.738 -6.828 -6.796 1.00 0.00 C ATOM 211 OG SER A 659 13.173 -6.288 -8.032 1.00 0.00 O ATOM 0 H SER A 659 13.924 -6.029 -4.014 1.00 0.00 H new ATOM 0 HA SER A 659 12.573 -4.780 -6.165 1.00 0.00 H new ATOM 0 HB2 SER A 659 13.399 -7.642 -6.498 1.00 0.00 H new ATOM 0 HB3 SER A 659 11.741 -7.254 -6.912 1.00 0.00 H new ATOM 0 HG SER A 659 13.960 -5.723 -7.883 1.00 0.00 H new ATOM 217 N SER A 660 11.749 -6.960 -3.834 1.00 0.00 N ATOM 218 CA SER A 660 10.720 -7.304 -2.859 1.00 0.00 C ATOM 219 C SER A 660 10.966 -6.595 -1.533 1.00 0.00 C ATOM 220 O SER A 660 10.026 -6.252 -0.816 1.00 0.00 O ATOM 221 CB SER A 660 10.680 -8.817 -2.643 1.00 0.00 C ATOM 222 OG SER A 660 11.727 -9.239 -1.786 1.00 0.00 O ATOM 0 H SER A 660 12.609 -7.501 -3.747 1.00 0.00 H new ATOM 0 HA SER A 660 9.758 -6.974 -3.252 1.00 0.00 H new ATOM 0 HB2 SER A 660 9.719 -9.101 -2.215 1.00 0.00 H new ATOM 0 HB3 SER A 660 10.764 -9.327 -3.603 1.00 0.00 H new ATOM 0 HG SER A 660 11.678 -10.210 -1.663 1.00 0.00 H new ATOM 228 N GLU A 661 12.238 -6.379 -1.210 1.00 0.00 N ATOM 229 CA GLU A 661 12.609 -5.711 0.032 1.00 0.00 C ATOM 230 C GLU A 661 12.766 -4.208 -0.184 1.00 0.00 C ATOM 231 O GLU A 661 13.847 -3.730 -0.528 1.00 0.00 O ATOM 232 CB GLU A 661 13.909 -6.300 0.583 1.00 0.00 C ATOM 233 CG GLU A 661 13.701 -7.218 1.777 1.00 0.00 C ATOM 234 CD GLU A 661 14.987 -7.880 2.233 1.00 0.00 C ATOM 235 OE1 GLU A 661 15.477 -8.780 1.520 1.00 0.00 O ATOM 236 OE2 GLU A 661 15.504 -7.497 3.304 1.00 0.00 O ATOM 0 H GLU A 661 13.029 -6.657 -1.792 1.00 0.00 H new ATOM 0 HA GLU A 661 11.810 -5.873 0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 661 14.411 -6.855 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 661 14.574 -5.486 0.872 1.00 0.00 H new ATOM 0 HG2 GLU A 661 13.279 -6.645 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 661 12.973 -7.987 1.518 1.00 0.00 H new ATOM 243 N SER A 662 11.680 -3.469 0.021 1.00 0.00 N ATOM 244 CA SER A 662 11.699 -2.021 -0.149 1.00 0.00 C ATOM 245 C SER A 662 10.373 -1.404 0.284 1.00 0.00 C ATOM 246 O SER A 662 9.303 -1.894 -0.074 1.00 0.00 O ATOM 247 CB SER A 662 11.994 -1.661 -1.606 1.00 0.00 C ATOM 248 OG SER A 662 11.624 -2.715 -2.478 1.00 0.00 O ATOM 0 H SER A 662 10.777 -3.849 0.305 1.00 0.00 H new ATOM 0 HA SER A 662 12.489 -1.616 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.453 -0.754 -1.876 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.056 -1.445 -1.722 1.00 0.00 H new ATOM 0 HG SER A 662 11.821 -2.459 -3.403 1.00 0.00 H new ATOM 254 N CYS A 663 10.453 -0.326 1.058 1.00 0.00 N ATOM 255 CA CYS A 663 9.264 0.359 1.545 1.00 0.00 C ATOM 256 C CYS A 663 8.492 0.997 0.394 1.00 0.00 C ATOM 257 O CYS A 663 9.048 1.770 -0.385 1.00 0.00 O ATOM 258 CB CYS A 663 9.662 1.427 2.560 1.00 0.00 C ATOM 259 SG CYS A 663 8.328 1.948 3.662 1.00 0.00 S ATOM 0 H CYS A 663 11.333 0.092 1.361 1.00 0.00 H new ATOM 0 HA CYS A 663 8.617 -0.375 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.487 1.048 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.034 2.300 2.023 1.00 0.00 H new ATOM 264 N TRP A 664 7.208 0.669 0.295 1.00 0.00 N ATOM 265 CA TRP A 664 6.361 1.213 -0.761 1.00 0.00 C ATOM 266 C TRP A 664 6.218 2.729 -0.639 1.00 0.00 C ATOM 267 O TRP A 664 5.876 3.411 -1.605 1.00 0.00 O ATOM 268 CB TRP A 664 4.976 0.562 -0.721 1.00 0.00 C ATOM 269 CG TRP A 664 4.966 -0.858 -1.200 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.959 -1.783 -1.042 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.912 -1.518 -1.915 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.588 -2.975 -1.612 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.336 -2.838 -2.155 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.649 -1.123 -2.375 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.546 -3.764 -2.834 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.868 -2.043 -3.048 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.317 -3.349 -3.271 1.00 0.00 C ATOM 0 H TRP A 664 6.732 0.030 0.932 1.00 0.00 H new ATOM 0 HA TRP A 664 6.841 0.990 -1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.598 0.595 0.301 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.291 1.148 -1.333 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.899 -1.602 -0.542 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.152 -3.825 -1.629 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.292 -0.118 -2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.891 -4.772 -3.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.893 -1.749 -3.408 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.681 -4.044 -3.799 1.00 0.00 H new ATOM 288 N ASN A 665 6.474 3.250 0.561 1.00 0.00 N ATOM 289 CA ASN A 665 6.366 4.682 0.822 1.00 0.00 C ATOM 290 C ASN A 665 7.741 5.352 0.830 1.00 0.00 C ATOM 291 O ASN A 665 8.026 6.215 0.000 1.00 0.00 O ATOM 292 CB ASN A 665 5.661 4.910 2.165 1.00 0.00 C ATOM 293 CG ASN A 665 5.853 6.315 2.706 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.410 7.291 2.104 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.523 6.421 3.847 1.00 0.00 N ATOM 0 H ASN A 665 6.759 2.697 1.370 1.00 0.00 H new ATOM 0 HA ASN A 665 5.780 5.132 0.021 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.595 4.715 2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.038 4.192 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.688 7.340 4.258 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.873 5.584 4.313 1.00 0.00 H new ATOM 302 N CYS A 666 8.584 4.958 1.781 1.00 0.00 N ATOM 303 CA CYS A 666 9.923 5.529 1.907 1.00 0.00 C ATOM 304 C CYS A 666 10.710 5.406 0.604 1.00 0.00 C ATOM 305 O CYS A 666 11.106 6.412 0.015 1.00 0.00 O ATOM 306 CB CYS A 666 10.688 4.853 3.046 1.00 0.00 C ATOM 307 SG CYS A 666 10.116 5.315 4.696 1.00 0.00 S ATOM 0 H CYS A 666 8.364 4.245 2.476 1.00 0.00 H new ATOM 0 HA CYS A 666 9.808 6.589 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.605 3.772 2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.745 5.102 2.957 1.00 0.00 H new ATOM 312 N GLY A 667 10.940 4.174 0.156 1.00 0.00 N ATOM 313 CA GLY A 667 11.683 3.963 -1.071 1.00 0.00 C ATOM 314 C GLY A 667 13.109 3.516 -0.814 1.00 0.00 C ATOM 315 O GLY A 667 13.987 3.706 -1.655 1.00 0.00 O ATOM 0 H GLY A 667 10.626 3.322 0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.174 3.213 -1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.693 4.887 -1.650 1.00 0.00 H new ATOM 319 N ARG A 668 13.339 2.919 0.352 1.00 0.00 N ATOM 320 CA ARG A 668 14.667 2.443 0.719 1.00 0.00 C ATOM 321 C ARG A 668 14.621 0.977 1.140 1.00 0.00 C ATOM 322 O ARG A 668 15.186 0.112 0.470 1.00 0.00 O ATOM 323 CB ARG A 668 15.242 3.296 1.852 1.00 0.00 C ATOM 324 CG ARG A 668 16.254 4.329 1.382 1.00 0.00 C ATOM 325 CD ARG A 668 17.047 4.900 2.546 1.00 0.00 C ATOM 326 NE ARG A 668 17.872 3.886 3.197 1.00 0.00 N ATOM 327 CZ ARG A 668 18.897 4.166 4.001 1.00 0.00 C ATOM 328 NH1 ARG A 668 19.225 5.427 4.253 1.00 0.00 N ATOM 329 NH2 ARG A 668 19.594 3.183 4.552 1.00 0.00 N ATOM 0 H ARG A 668 12.622 2.754 1.058 1.00 0.00 H new ATOM 0 HA ARG A 668 15.313 2.531 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.425 3.806 2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 668 15.716 2.642 2.584 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.936 3.872 0.665 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.738 5.136 0.861 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.683 5.710 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.361 5.332 3.275 1.00 0.00 H new ATOM 0 HE ARG A 668 17.650 2.905 3.026 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.692 6.187 3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 668 20.010 5.636 4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.346 2.212 4.361 1.00 0.00 H new ATOM 0 HH22 ARG A 668 20.379 3.397 5.167 1.00 0.00 H new ATOM 343 N LYS A 669 13.945 0.704 2.251 1.00 0.00 N ATOM 344 CA LYS A 669 13.827 -0.658 2.756 1.00 0.00 C ATOM 345 C LYS A 669 12.601 -0.808 3.655 1.00 0.00 C ATOM 346 O LYS A 669 12.163 0.152 4.291 1.00 0.00 O ATOM 347 CB LYS A 669 15.096 -1.056 3.518 1.00 0.00 C ATOM 348 CG LYS A 669 15.197 -0.445 4.907 1.00 0.00 C ATOM 349 CD LYS A 669 14.473 -1.293 5.943 1.00 0.00 C ATOM 350 CE LYS A 669 15.450 -2.036 6.841 1.00 0.00 C ATOM 351 NZ LYS A 669 15.076 -3.469 7.005 1.00 0.00 N ATOM 0 H LYS A 669 13.471 1.407 2.818 1.00 0.00 H new ATOM 0 HA LYS A 669 13.704 -1.324 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.130 -2.142 3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.967 -0.756 2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.246 -0.345 5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.773 0.559 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.831 -0.656 6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.825 -2.009 5.439 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.453 -1.969 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 669 15.482 -1.555 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 15.767 -3.939 7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.129 -3.534 7.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.070 -3.935 6.075 1.00 0.00 H new ATOM 365 N ALA A 670 12.058 -2.019 3.704 1.00 0.00 N ATOM 366 CA ALA A 670 10.886 -2.303 4.525 1.00 0.00 C ATOM 367 C ALA A 670 10.992 -3.678 5.178 1.00 0.00 C ATOM 368 O ALA A 670 11.505 -4.622 4.578 1.00 0.00 O ATOM 369 CB ALA A 670 9.620 -2.208 3.687 1.00 0.00 C ATOM 0 H ALA A 670 12.411 -2.822 3.184 1.00 0.00 H new ATOM 0 HA ALA A 670 10.839 -1.557 5.319 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.753 -2.422 4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.531 -1.203 3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.668 -2.931 2.873 1.00 0.00 H new ATOM 375 N SER A 671 10.512 -3.783 6.416 1.00 0.00 N ATOM 376 CA SER A 671 10.562 -5.042 7.155 1.00 0.00 C ATOM 377 C SER A 671 9.164 -5.529 7.537 1.00 0.00 C ATOM 378 O SER A 671 9.009 -6.632 8.062 1.00 0.00 O ATOM 379 CB SER A 671 11.416 -4.881 8.413 1.00 0.00 C ATOM 380 OG SER A 671 11.035 -3.729 9.146 1.00 0.00 O ATOM 0 H SER A 671 10.084 -3.011 6.928 1.00 0.00 H new ATOM 0 HA SER A 671 11.012 -5.790 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.313 -5.766 9.041 1.00 0.00 H new ATOM 0 HB3 SER A 671 12.467 -4.808 8.135 1.00 0.00 H new ATOM 0 HG SER A 671 11.595 -3.650 9.946 1.00 0.00 H new ATOM 386 N GLU A 672 8.147 -4.711 7.271 1.00 0.00 N ATOM 387 CA GLU A 672 6.772 -5.084 7.592 1.00 0.00 C ATOM 388 C GLU A 672 5.986 -5.359 6.316 1.00 0.00 C ATOM 389 O GLU A 672 6.358 -4.905 5.235 1.00 0.00 O ATOM 390 CB GLU A 672 6.079 -3.984 8.407 1.00 0.00 C ATOM 391 CG GLU A 672 6.992 -3.276 9.398 1.00 0.00 C ATOM 392 CD GLU A 672 7.023 -3.957 10.752 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.063 -4.692 11.068 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.004 -3.755 11.497 1.00 0.00 O ATOM 0 H GLU A 672 8.248 -3.793 6.838 1.00 0.00 H new ATOM 0 HA GLU A 672 6.802 -5.992 8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.663 -3.246 7.721 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.241 -4.422 8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.003 -3.238 8.992 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.659 -2.246 9.521 1.00 0.00 H new ATOM 401 N THR A 673 4.909 -6.123 6.448 1.00 0.00 N ATOM 402 CA THR A 673 4.083 -6.482 5.302 1.00 0.00 C ATOM 403 C THR A 673 2.599 -6.266 5.592 1.00 0.00 C ATOM 404 O THR A 673 2.116 -6.560 6.682 1.00 0.00 O ATOM 405 CB THR A 673 4.341 -7.942 4.907 1.00 0.00 C ATOM 406 OG1 THR A 673 5.668 -8.103 4.438 1.00 0.00 O ATOM 407 CG2 THR A 673 3.410 -8.451 3.825 1.00 0.00 C ATOM 0 H THR A 673 4.587 -6.506 7.337 1.00 0.00 H new ATOM 0 HA THR A 673 4.356 -5.831 4.472 1.00 0.00 H new ATOM 0 HB THR A 673 4.163 -8.520 5.814 1.00 0.00 H new ATOM 0 HG1 THR A 673 5.817 -9.040 4.192 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.651 -9.489 3.597 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.379 -8.385 4.172 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.530 -7.845 2.927 1.00 0.00 H new ATOM 415 N CYS A 674 1.883 -5.750 4.602 1.00 0.00 N ATOM 416 CA CYS A 674 0.454 -5.501 4.745 1.00 0.00 C ATOM 417 C CYS A 674 -0.307 -6.823 4.829 1.00 0.00 C ATOM 418 O CYS A 674 -0.463 -7.526 3.832 1.00 0.00 O ATOM 419 CB CYS A 674 -0.049 -4.671 3.562 1.00 0.00 C ATOM 420 SG CYS A 674 -1.833 -4.389 3.549 1.00 0.00 S ATOM 0 H CYS A 674 2.267 -5.496 3.692 1.00 0.00 H new ATOM 0 HA CYS A 674 0.281 -4.944 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.458 -3.706 3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.233 -5.173 2.636 1.00 0.00 H new ATOM 425 N SER A 675 -0.769 -7.158 6.032 1.00 0.00 N ATOM 426 CA SER A 675 -1.503 -8.400 6.258 1.00 0.00 C ATOM 427 C SER A 675 -2.854 -8.411 5.541 1.00 0.00 C ATOM 428 O SER A 675 -3.516 -9.447 5.474 1.00 0.00 O ATOM 429 CB SER A 675 -1.711 -8.623 7.757 1.00 0.00 C ATOM 430 OG SER A 675 -2.779 -7.829 8.247 1.00 0.00 O ATOM 0 H SER A 675 -0.647 -6.585 6.867 1.00 0.00 H new ATOM 0 HA SER A 675 -0.903 -9.210 5.844 1.00 0.00 H new ATOM 0 HB2 SER A 675 -1.920 -9.676 7.946 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.795 -8.378 8.295 1.00 0.00 H new ATOM 0 HG SER A 675 -2.482 -6.899 8.335 1.00 0.00 H new ATOM 436 N GLY A 676 -3.260 -7.264 5.004 1.00 0.00 N ATOM 437 CA GLY A 676 -4.530 -7.188 4.303 1.00 0.00 C ATOM 438 C GLY A 676 -4.465 -7.819 2.926 1.00 0.00 C ATOM 439 O GLY A 676 -5.295 -8.658 2.582 1.00 0.00 O ATOM 0 H GLY A 676 -2.736 -6.390 5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.299 -7.687 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.828 -6.144 4.208 1.00 0.00 H new ATOM 443 N CYS A 677 -3.471 -7.423 2.139 1.00 0.00 N ATOM 444 CA CYS A 677 -3.298 -7.966 0.798 1.00 0.00 C ATOM 445 C CYS A 677 -2.076 -8.883 0.728 1.00 0.00 C ATOM 446 O CYS A 677 -1.882 -9.598 -0.255 1.00 0.00 O ATOM 447 CB CYS A 677 -3.160 -6.834 -0.222 1.00 0.00 C ATOM 448 SG CYS A 677 -1.811 -5.685 0.131 1.00 0.00 S ATOM 0 H CYS A 677 -2.774 -6.728 2.407 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.183 -8.555 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.005 -7.267 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.096 -6.278 -0.260 1.00 0.00 H new ATOM 453 N ASN A 678 -1.249 -8.853 1.775 1.00 0.00 N ATOM 454 CA ASN A 678 -0.046 -9.677 1.827 1.00 0.00 C ATOM 455 C ASN A 678 0.891 -9.348 0.667 1.00 0.00 C ATOM 456 O ASN A 678 1.704 -10.179 0.259 1.00 0.00 O ATOM 457 CB ASN A 678 -0.418 -11.162 1.794 1.00 0.00 C ATOM 458 CG ASN A 678 -0.248 -11.830 3.144 1.00 0.00 C ATOM 459 OD1 ASN A 678 -1.224 -12.206 3.791 1.00 0.00 O ATOM 460 ND2 ASN A 678 1.000 -11.982 3.575 1.00 0.00 N ATOM 0 H ASN A 678 -1.393 -8.266 2.597 1.00 0.00 H new ATOM 0 HA ASN A 678 0.473 -9.460 2.761 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.452 -11.268 1.467 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.203 -11.673 1.058 1.00 0.00 H new ATOM 0 HD21 ASN A 678 1.178 -12.426 4.476 1.00 0.00 H new ATOM 0 HD22 ASN A 678 1.780 -11.655 3.005 1.00 0.00 H new ATOM 467 N THR A 679 0.760 -8.140 0.128 1.00 0.00 N ATOM 468 CA THR A 679 1.585 -7.716 -0.999 1.00 0.00 C ATOM 469 C THR A 679 2.379 -6.451 -0.682 1.00 0.00 C ATOM 470 O THR A 679 3.521 -6.296 -1.115 1.00 0.00 O ATOM 471 CB THR A 679 0.705 -7.480 -2.227 1.00 0.00 C ATOM 472 OG1 THR A 679 0.026 -8.669 -2.592 1.00 0.00 O ATOM 473 CG2 THR A 679 1.473 -7.000 -3.439 1.00 0.00 C ATOM 0 H THR A 679 0.093 -7.439 0.452 1.00 0.00 H new ATOM 0 HA THR A 679 2.300 -8.513 -1.202 1.00 0.00 H new ATOM 0 HB THR A 679 0.006 -6.698 -1.931 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.573 -8.940 -1.865 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.785 -6.854 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.967 -6.057 -3.207 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.222 -7.743 -3.713 1.00 0.00 H new ATOM 481 N ALA A 680 1.760 -5.546 0.065 1.00 0.00 N ATOM 482 CA ALA A 680 2.400 -4.287 0.430 1.00 0.00 C ATOM 483 C ALA A 680 3.473 -4.486 1.494 1.00 0.00 C ATOM 484 O ALA A 680 3.432 -5.443 2.267 1.00 0.00 O ATOM 485 CB ALA A 680 1.359 -3.291 0.916 1.00 0.00 C ATOM 0 H ALA A 680 0.815 -5.660 0.431 1.00 0.00 H new ATOM 0 HA ALA A 680 2.887 -3.893 -0.462 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.849 -2.355 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.634 -3.106 0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.847 -3.697 1.788 1.00 0.00 H new ATOM 491 N ARG A 681 4.429 -3.562 1.530 1.00 0.00 N ATOM 492 CA ARG A 681 5.515 -3.616 2.500 1.00 0.00 C ATOM 493 C ARG A 681 5.803 -2.225 3.057 1.00 0.00 C ATOM 494 O ARG A 681 5.757 -1.234 2.327 1.00 0.00 O ATOM 495 CB ARG A 681 6.777 -4.188 1.850 1.00 0.00 C ATOM 496 CG ARG A 681 6.650 -5.652 1.460 1.00 0.00 C ATOM 497 CD ARG A 681 7.208 -6.566 2.539 1.00 0.00 C ATOM 498 NE ARG A 681 8.651 -6.751 2.411 1.00 0.00 N ATOM 499 CZ ARG A 681 9.217 -7.619 1.576 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.467 -8.382 0.790 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.537 -7.725 1.525 1.00 0.00 N ATOM 0 H ARG A 681 4.472 -2.765 0.895 1.00 0.00 H new ATOM 0 HA ARG A 681 5.212 -4.266 3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.015 -3.603 0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.614 -4.075 2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.602 -5.893 1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.179 -5.827 0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.982 -6.148 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.713 -7.535 2.484 1.00 0.00 H new ATOM 0 HE ARG A 681 9.261 -6.181 2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.450 -8.305 0.824 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.907 -9.045 0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.119 -7.141 2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.971 -8.390 0.885 1.00 0.00 H new ATOM 515 N TYR A 682 6.104 -2.154 4.349 1.00 0.00 N ATOM 516 CA TYR A 682 6.402 -0.881 4.996 1.00 0.00 C ATOM 517 C TYR A 682 7.332 -1.090 6.187 1.00 0.00 C ATOM 518 O TYR A 682 7.290 -2.130 6.840 1.00 0.00 O ATOM 519 CB TYR A 682 5.110 -0.200 5.449 1.00 0.00 C ATOM 520 CG TYR A 682 4.237 0.259 4.304 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.514 1.437 3.623 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.135 -0.487 3.901 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.720 1.861 2.574 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.336 -0.071 2.853 1.00 0.00 C ATOM 525 CZ TYR A 682 2.633 1.103 2.193 1.00 0.00 C ATOM 526 OH TYR A 682 1.840 1.521 1.148 1.00 0.00 O ATOM 0 H TYR A 682 6.148 -2.963 4.969 1.00 0.00 H new ATOM 0 HA TYR A 682 6.903 -0.237 4.273 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.544 -0.892 6.073 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.360 0.659 6.072 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.365 2.033 3.918 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.900 -1.407 4.416 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.950 2.780 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.484 -0.662 2.552 1.00 0.00 H new ATOM 0 HH TYR A 682 1.118 0.874 1.006 1.00 0.00 H new ATOM 536 N CYS A 683 8.176 -0.104 6.463 1.00 0.00 N ATOM 537 CA CYS A 683 9.112 -0.199 7.574 1.00 0.00 C ATOM 538 C CYS A 683 8.536 0.425 8.845 1.00 0.00 C ATOM 539 O CYS A 683 9.021 0.157 9.945 1.00 0.00 O ATOM 540 CB CYS A 683 10.446 0.463 7.213 1.00 0.00 C ATOM 541 SG CYS A 683 10.380 2.262 7.073 1.00 0.00 S ATOM 0 H CYS A 683 8.231 0.767 5.935 1.00 0.00 H new ATOM 0 HA CYS A 683 9.286 -1.257 7.769 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.185 0.198 7.969 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.797 0.051 6.267 1.00 0.00 H new ATOM 546 N GLY A 684 7.504 1.258 8.700 1.00 0.00 N ATOM 547 CA GLY A 684 6.907 1.889 9.862 1.00 0.00 C ATOM 548 C GLY A 684 5.430 2.186 9.682 1.00 0.00 C ATOM 549 O GLY A 684 4.967 2.422 8.568 1.00 0.00 O ATOM 0 H GLY A 684 7.077 1.503 7.807 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.039 1.241 10.728 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.435 2.818 10.076 1.00 0.00 H new ATOM 553 N SER A 685 4.691 2.167 10.789 1.00 0.00 N ATOM 554 CA SER A 685 3.253 2.429 10.765 1.00 0.00 C ATOM 555 C SER A 685 2.929 3.703 9.990 1.00 0.00 C ATOM 556 O SER A 685 1.875 3.804 9.361 1.00 0.00 O ATOM 557 CB SER A 685 2.713 2.539 12.192 1.00 0.00 C ATOM 558 OG SER A 685 3.697 3.055 13.072 1.00 0.00 O ATOM 0 H SER A 685 5.066 1.972 11.717 1.00 0.00 H new ATOM 0 HA SER A 685 2.772 1.593 10.258 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.836 3.186 12.203 1.00 0.00 H new ATOM 0 HB3 SER A 685 2.390 1.557 12.538 1.00 0.00 H new ATOM 0 HG SER A 685 3.326 3.117 13.977 1.00 0.00 H new ATOM 564 N PHE A 686 3.834 4.675 10.035 1.00 0.00 N ATOM 565 CA PHE A 686 3.627 5.935 9.330 1.00 0.00 C ATOM 566 C PHE A 686 3.781 5.740 7.825 1.00 0.00 C ATOM 567 O PHE A 686 3.085 6.376 7.033 1.00 0.00 O ATOM 568 CB PHE A 686 4.603 7.003 9.832 1.00 0.00 C ATOM 569 CG PHE A 686 6.047 6.691 9.554 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.762 5.849 10.390 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.690 7.246 8.459 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.091 5.565 10.140 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.019 6.965 8.202 1.00 0.00 C ATOM 574 CZ PHE A 686 8.720 6.124 9.043 1.00 0.00 C ATOM 0 H PHE A 686 4.713 4.616 10.549 1.00 0.00 H new ATOM 0 HA PHE A 686 2.611 6.275 9.533 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.352 7.957 9.368 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.469 7.127 10.907 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.275 5.409 11.248 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.147 7.906 7.799 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.637 4.908 10.800 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.508 7.403 7.344 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.758 5.903 8.844 1.00 0.00 H new ATOM 584 N CYS A 687 4.700 4.864 7.435 1.00 0.00 N ATOM 585 CA CYS A 687 4.951 4.596 6.024 1.00 0.00 C ATOM 586 C CYS A 687 3.725 4.000 5.344 1.00 0.00 C ATOM 587 O CYS A 687 3.381 4.380 4.225 1.00 0.00 O ATOM 588 CB CYS A 687 6.139 3.651 5.873 1.00 0.00 C ATOM 589 SG CYS A 687 7.612 4.183 6.772 1.00 0.00 S ATOM 0 H CYS A 687 5.284 4.327 8.076 1.00 0.00 H new ATOM 0 HA CYS A 687 5.179 5.545 5.539 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.850 2.660 6.222 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.384 3.557 4.815 1.00 0.00 H new ATOM 594 N GLN A 688 3.071 3.063 6.019 1.00 0.00 N ATOM 595 CA GLN A 688 1.889 2.421 5.463 1.00 0.00 C ATOM 596 C GLN A 688 0.752 3.426 5.296 1.00 0.00 C ATOM 597 O GLN A 688 0.006 3.370 4.318 1.00 0.00 O ATOM 598 CB GLN A 688 1.453 1.238 6.332 1.00 0.00 C ATOM 599 CG GLN A 688 0.905 1.625 7.697 1.00 0.00 C ATOM 600 CD GLN A 688 -0.484 1.071 7.942 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.329 1.729 8.546 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.724 -0.150 7.476 1.00 0.00 N ATOM 0 H GLN A 688 3.338 2.733 6.947 1.00 0.00 H new ATOM 0 HA GLN A 688 2.145 2.037 4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.691 0.671 5.796 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.305 0.573 6.472 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.580 1.262 8.472 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.879 2.712 7.780 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.007 -0.660 6.980 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.640 -0.578 7.614 1.00 0.00 H new ATOM 611 N HIS A 689 0.625 4.347 6.248 1.00 0.00 N ATOM 612 CA HIS A 689 -0.419 5.365 6.198 1.00 0.00 C ATOM 613 C HIS A 689 -0.152 6.381 5.091 1.00 0.00 C ATOM 614 O HIS A 689 -1.078 6.849 4.428 1.00 0.00 O ATOM 615 CB HIS A 689 -0.527 6.079 7.545 1.00 0.00 C ATOM 616 CG HIS A 689 -1.531 5.462 8.465 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.214 4.298 8.371 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.937 6.049 9.644 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -3.013 4.203 9.483 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.827 5.271 10.236 1.00 0.00 N flip ATOM 0 H HIS A 689 1.234 4.409 7.064 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.362 4.864 5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.449 6.075 8.029 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.794 7.122 7.375 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.148 3.617 7.614 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.584 6.996 10.025 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.685 3.387 9.706 1.00 0.00 H new ATOM 629 N LYS A 690 1.118 6.725 4.903 1.00 0.00 N ATOM 630 CA LYS A 690 1.508 7.694 3.881 1.00 0.00 C ATOM 631 C LYS A 690 1.040 7.253 2.498 1.00 0.00 C ATOM 632 O LYS A 690 0.384 8.008 1.780 1.00 0.00 O ATOM 633 CB LYS A 690 3.027 7.877 3.883 1.00 0.00 C ATOM 634 CG LYS A 690 3.477 9.267 3.461 1.00 0.00 C ATOM 635 CD LYS A 690 2.908 9.655 2.105 1.00 0.00 C ATOM 636 CE LYS A 690 3.351 8.693 1.013 1.00 0.00 C ATOM 637 NZ LYS A 690 2.621 8.926 -0.264 1.00 0.00 N ATOM 0 H LYS A 690 1.896 6.348 5.444 1.00 0.00 H new ATOM 0 HA LYS A 690 1.029 8.645 4.116 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.407 7.670 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.473 7.142 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.162 9.994 4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.566 9.301 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.819 9.669 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.228 10.666 1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.422 8.804 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 690 3.185 7.668 1.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 2.999 8.296 -1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 1.609 8.729 -0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 2.744 9.916 -0.559 1.00 0.00 H new ATOM 651 N ASP A 691 1.381 6.022 2.137 1.00 0.00 N ATOM 652 CA ASP A 691 0.992 5.474 0.844 1.00 0.00 C ATOM 653 C ASP A 691 -0.413 4.876 0.899 1.00 0.00 C ATOM 654 O ASP A 691 -0.985 4.525 -0.132 1.00 0.00 O ATOM 655 CB ASP A 691 1.993 4.407 0.395 1.00 0.00 C ATOM 656 CG ASP A 691 3.131 4.986 -0.422 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.717 6.000 0.011 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.435 4.426 -1.496 1.00 0.00 O ATOM 0 H ASP A 691 1.925 5.386 2.720 1.00 0.00 H new ATOM 0 HA ASP A 691 0.990 6.291 0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.399 3.903 1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.474 3.652 -0.195 1.00 0.00 H new ATOM 663 N TRP A 692 -0.960 4.751 2.109 1.00 0.00 N ATOM 664 CA TRP A 692 -2.294 4.185 2.297 1.00 0.00 C ATOM 665 C TRP A 692 -3.297 4.748 1.293 1.00 0.00 C ATOM 666 O TRP A 692 -4.082 4.000 0.711 1.00 0.00 O ATOM 667 CB TRP A 692 -2.784 4.440 3.726 1.00 0.00 C ATOM 668 CG TRP A 692 -4.139 3.864 4.008 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.160 4.469 4.686 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.624 2.570 3.626 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.248 3.631 4.747 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.944 2.462 4.102 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.072 1.492 2.925 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.719 1.322 3.901 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.842 0.362 2.727 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.152 0.285 3.211 1.00 0.00 C ATOM 0 H TRP A 692 -0.498 5.035 2.973 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.220 3.111 2.126 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.066 4.017 4.428 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.811 5.515 3.906 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.118 5.461 5.112 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.137 3.845 5.199 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.062 1.542 2.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.730 1.259 4.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.425 -0.477 2.189 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.728 -0.612 3.037 1.00 0.00 H new ATOM 687 N GLU A 693 -3.279 6.065 1.096 1.00 0.00 N ATOM 688 CA GLU A 693 -4.201 6.712 0.167 1.00 0.00 C ATOM 689 C GLU A 693 -4.150 6.061 -1.213 1.00 0.00 C ATOM 690 O GLU A 693 -5.182 5.861 -1.854 1.00 0.00 O ATOM 691 CB GLU A 693 -3.891 8.214 0.066 1.00 0.00 C ATOM 692 CG GLU A 693 -3.264 8.640 -1.255 1.00 0.00 C ATOM 693 CD GLU A 693 -2.852 10.099 -1.262 1.00 0.00 C ATOM 694 OE1 GLU A 693 -1.997 10.480 -0.435 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.384 10.862 -2.097 1.00 0.00 O ATOM 0 H GLU A 693 -2.637 6.703 1.567 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.212 6.586 0.556 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.815 8.774 0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.219 8.489 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.391 8.019 -1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.973 8.463 -2.063 1.00 0.00 H new ATOM 702 N LYS A 694 -2.945 5.731 -1.664 1.00 0.00 N ATOM 703 CA LYS A 694 -2.766 5.104 -2.966 1.00 0.00 C ATOM 704 C LYS A 694 -2.894 3.585 -2.875 1.00 0.00 C ATOM 705 O LYS A 694 -3.578 2.961 -3.686 1.00 0.00 O ATOM 706 CB LYS A 694 -1.399 5.474 -3.547 1.00 0.00 C ATOM 707 CG LYS A 694 -1.315 6.910 -4.036 1.00 0.00 C ATOM 708 CD LYS A 694 0.089 7.257 -4.507 1.00 0.00 C ATOM 709 CE LYS A 694 1.015 7.549 -3.337 1.00 0.00 C ATOM 710 NZ LYS A 694 1.842 8.765 -3.573 1.00 0.00 N ATOM 0 H LYS A 694 -2.080 5.887 -1.147 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.553 5.473 -3.624 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.635 5.312 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.172 4.803 -4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.021 7.059 -4.853 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.608 7.587 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.491 6.431 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.049 8.125 -5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.424 7.682 -2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.668 6.693 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.644 8.773 -2.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.199 8.758 -4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 1.261 9.614 -3.423 1.00 0.00 H new ATOM 724 N HIS A 695 -2.209 2.996 -1.901 1.00 0.00 N ATOM 725 CA HIS A 695 -2.220 1.548 -1.722 1.00 0.00 C ATOM 726 C HIS A 695 -3.625 0.996 -1.489 1.00 0.00 C ATOM 727 O HIS A 695 -3.975 -0.054 -2.025 1.00 0.00 O ATOM 728 CB HIS A 695 -1.314 1.148 -0.556 1.00 0.00 C ATOM 729 CG HIS A 695 -1.263 -0.331 -0.336 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.856 -1.233 -1.293 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.596 -1.065 0.755 1.00 0.00 C ATOM 732 CE1 HIS A 695 -0.955 -2.461 -0.768 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.398 -2.415 0.474 1.00 0.00 N ATOM 0 H HIS A 695 -1.638 3.500 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.845 1.115 -2.650 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.306 1.517 -0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.667 1.633 0.354 1.00 0.00 H new ATOM 0 HD1 HIS A 695 -0.536 -1.006 -2.235 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.957 -0.667 1.692 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.705 -3.371 -1.293 1.00 0.00 H new ATOM 741 N HIS A 696 -4.423 1.682 -0.676 1.00 0.00 N ATOM 742 CA HIS A 696 -5.774 1.227 -0.365 1.00 0.00 C ATOM 743 C HIS A 696 -6.606 0.987 -1.619 1.00 0.00 C ATOM 744 O HIS A 696 -7.478 0.119 -1.622 1.00 0.00 O ATOM 745 CB HIS A 696 -6.486 2.178 0.605 1.00 0.00 C ATOM 746 CG HIS A 696 -6.948 3.471 0.014 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.667 4.743 0.371 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.834 3.559 -1.040 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.378 5.569 -0.459 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.073 4.832 -1.301 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.157 2.555 -0.221 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.669 0.265 0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.349 1.662 1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.811 2.397 1.433 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.040 5.035 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.264 2.721 -1.568 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.370 6.649 -0.428 1.00 0.00 H new ATOM 759 N HIS A 697 -6.327 1.718 -2.700 1.00 0.00 N ATOM 760 CA HIS A 697 -7.060 1.509 -3.945 1.00 0.00 C ATOM 761 C HIS A 697 -6.849 0.078 -4.433 1.00 0.00 C ATOM 762 O HIS A 697 -7.715 -0.500 -5.088 1.00 0.00 O ATOM 763 CB HIS A 697 -6.584 2.472 -5.039 1.00 0.00 C ATOM 764 CG HIS A 697 -6.626 3.921 -4.667 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.658 4.868 -4.707 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.763 4.559 -4.220 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.223 6.047 -4.292 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.492 5.835 -4.005 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.613 2.445 -2.738 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.115 1.693 -3.745 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.561 2.212 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.198 2.322 -5.927 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.724 4.090 -4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.711 6.995 -4.213 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.153 6.537 -3.673 1.00 0.00 H new ATOM 777 N ILE A 698 -5.678 -0.476 -4.123 1.00 0.00 N ATOM 778 CA ILE A 698 -5.332 -1.831 -4.543 1.00 0.00 C ATOM 779 C ILE A 698 -5.678 -2.862 -3.473 1.00 0.00 C ATOM 780 O ILE A 698 -6.368 -3.843 -3.746 1.00 0.00 O ATOM 781 CB ILE A 698 -3.827 -1.964 -4.869 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.274 -0.677 -5.490 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.596 -3.142 -5.802 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.762 -0.592 -5.445 1.00 0.00 C ATOM 0 H ILE A 698 -4.953 -0.006 -3.582 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.920 -2.023 -5.440 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.294 -2.139 -3.934 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.604 -0.611 -6.527 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.695 0.181 -4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.532 -3.226 -6.025 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.940 -4.059 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.150 -2.987 -6.728 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.436 0.343 -5.901 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.426 -0.627 -4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.334 -1.431 -5.993 1.00 0.00 H new ATOM 796 N CYS A 699 -5.177 -2.637 -2.258 1.00 0.00 N ATOM 797 CA CYS A 699 -5.402 -3.538 -1.127 1.00 0.00 C ATOM 798 C CYS A 699 -6.810 -4.126 -1.122 1.00 0.00 C ATOM 799 O CYS A 699 -7.764 -3.497 -1.581 1.00 0.00 O ATOM 800 CB CYS A 699 -5.156 -2.795 0.186 1.00 0.00 C ATOM 801 SG CYS A 699 -4.796 -3.874 1.589 1.00 0.00 S ATOM 0 H CYS A 699 -4.604 -1.825 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.700 -4.365 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.324 -2.105 0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.034 -2.193 0.420 1.00 0.00 H new ATOM 806 N GLY A 700 -6.926 -5.340 -0.589 1.00 0.00 N ATOM 807 CA GLY A 700 -8.212 -6.004 -0.518 1.00 0.00 C ATOM 808 C GLY A 700 -8.507 -6.857 -1.738 1.00 0.00 C ATOM 809 O GLY A 700 -9.353 -7.750 -1.687 1.00 0.00 O ATOM 0 H GLY A 700 -6.148 -5.875 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 700 -8.242 -6.631 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 700 -8.996 -5.255 -0.407 1.00 0.00 H new ATOM 813 N GLN A 701 -7.812 -6.584 -2.839 1.00 0.00 N ATOM 814 CA GLN A 701 -8.013 -7.336 -4.073 1.00 0.00 C ATOM 815 C GLN A 701 -9.441 -7.172 -4.582 1.00 0.00 C ATOM 816 O GLN A 701 -10.311 -6.674 -3.868 1.00 0.00 O ATOM 817 CB GLN A 701 -7.706 -8.818 -3.849 1.00 0.00 C ATOM 818 CG GLN A 701 -6.319 -9.074 -3.284 1.00 0.00 C ATOM 819 CD GLN A 701 -6.040 -10.548 -3.068 1.00 0.00 C ATOM 820 OE1 GLN A 701 -5.024 -11.073 -3.523 1.00 0.00 O ATOM 821 NE2 GLN A 701 -6.944 -11.225 -2.370 1.00 0.00 N ATOM 0 H GLN A 701 -7.107 -5.850 -2.901 1.00 0.00 H new ATOM 0 HA GLN A 701 -7.330 -6.941 -4.825 1.00 0.00 H new ATOM 0 HB2 GLN A 701 -8.449 -9.235 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -7.807 -9.348 -4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -5.572 -8.663 -3.963 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -6.214 -8.545 -2.337 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -7.772 -10.750 -2.011 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -6.810 -12.220 -2.192 1.00 0.00 H new ATOM 830 N THR A 702 -9.675 -7.593 -5.820 1.00 0.00 N ATOM 831 CA THR A 702 -10.999 -7.492 -6.424 1.00 0.00 C ATOM 832 C THR A 702 -11.458 -6.040 -6.488 1.00 0.00 C ATOM 833 O THR A 702 -11.975 -5.498 -5.512 1.00 0.00 O ATOM 834 CB THR A 702 -12.009 -8.323 -5.631 1.00 0.00 C ATOM 835 OG1 THR A 702 -11.424 -9.536 -5.189 1.00 0.00 O ATOM 836 CG2 THR A 702 -13.249 -8.674 -6.423 1.00 0.00 C ATOM 0 H THR A 702 -8.966 -8.007 -6.425 1.00 0.00 H new ATOM 0 HA THR A 702 -10.938 -7.880 -7.441 1.00 0.00 H new ATOM 0 HB THR A 702 -12.301 -7.695 -4.789 1.00 0.00 H new ATOM 0 HG1 THR A 702 -12.085 -10.052 -4.682 1.00 0.00 H new ATOM 0 HG21 THR A 702 -13.923 -9.264 -5.801 1.00 0.00 H new ATOM 0 HG22 THR A 702 -13.752 -7.759 -6.736 1.00 0.00 H new ATOM 0 HG23 THR A 702 -12.967 -9.253 -7.303 1.00 0.00 H new ATOM 844 N LEU A 703 -11.264 -5.414 -7.644 1.00 0.00 N ATOM 845 CA LEU A 703 -11.658 -4.022 -7.835 1.00 0.00 C ATOM 846 C LEU A 703 -13.170 -3.863 -7.717 1.00 0.00 C ATOM 847 O LEU A 703 -13.929 -4.768 -8.064 1.00 0.00 O ATOM 848 CB LEU A 703 -11.186 -3.519 -9.200 1.00 0.00 C ATOM 849 CG LEU A 703 -9.689 -3.699 -9.473 1.00 0.00 C ATOM 850 CD1 LEU A 703 -9.462 -4.749 -10.549 1.00 0.00 C ATOM 851 CD2 LEU A 703 -9.056 -2.375 -9.878 1.00 0.00 C ATOM 0 H LEU A 703 -10.837 -5.848 -8.462 1.00 0.00 H new ATOM 0 HA LEU A 703 -11.186 -3.427 -7.053 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -11.747 -4.039 -9.976 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -11.431 -2.460 -9.285 1.00 0.00 H new ATOM 0 HG LEU A 703 -9.213 -4.042 -8.554 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -8.393 -4.861 -10.728 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -9.877 -5.702 -10.221 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -9.953 -4.437 -11.471 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -7.993 -2.523 -10.068 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -9.538 -2.003 -10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -9.184 -1.650 -9.074 1.00 0.00 H new ATOM 863 N GLN A 704 -13.601 -2.707 -7.224 1.00 0.00 N ATOM 864 CA GLN A 704 -15.023 -2.428 -7.060 1.00 0.00 C ATOM 865 C GLN A 704 -15.681 -2.143 -8.406 1.00 0.00 C ATOM 866 O GLN A 704 -15.587 -1.035 -8.933 1.00 0.00 O ATOM 867 CB GLN A 704 -15.226 -1.239 -6.119 1.00 0.00 C ATOM 868 CG GLN A 704 -16.657 -1.085 -5.632 1.00 0.00 C ATOM 869 CD GLN A 704 -16.759 -0.233 -4.382 1.00 0.00 C ATOM 870 OE1 GLN A 704 -15.776 0.360 -3.938 1.00 0.00 O ATOM 871 NE2 GLN A 704 -17.953 -0.168 -3.806 1.00 0.00 N ATOM 0 H GLN A 704 -12.986 -1.948 -6.931 1.00 0.00 H new ATOM 0 HA GLN A 704 -15.492 -3.311 -6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -14.568 -1.352 -5.257 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -14.925 -0.325 -6.632 1.00 0.00 H new ATOM 0 HG2 GLN A 704 -17.260 -0.638 -6.422 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -17.076 -2.071 -5.431 1.00 0.00 H new ATOM 0 HE21 GLN A 704 -18.741 -0.676 -4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 704 -18.082 0.390 -2.962 1.00 0.00 H new ATOM 880 N ALA A 705 -16.347 -3.153 -8.958 1.00 0.00 N ATOM 881 CA ALA A 705 -17.020 -3.012 -10.244 1.00 0.00 C ATOM 882 C ALA A 705 -18.400 -3.658 -10.213 1.00 0.00 C ATOM 883 O ALA A 705 -19.416 -2.985 -10.386 1.00 0.00 O ATOM 884 CB ALA A 705 -16.174 -3.621 -11.351 1.00 0.00 C ATOM 0 H ALA A 705 -16.435 -4.077 -8.535 1.00 0.00 H new ATOM 0 HA ALA A 705 -17.150 -1.949 -10.445 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -16.688 -3.509 -12.305 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -15.211 -3.112 -11.395 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -16.015 -4.680 -11.147 1.00 0.00 H new ATOM 890 N GLN A 706 -18.430 -4.969 -9.993 1.00 0.00 N ATOM 891 CA GLN A 706 -19.687 -5.707 -9.939 1.00 0.00 C ATOM 892 C GLN A 706 -20.206 -5.795 -8.509 1.00 0.00 C ATOM 893 O GLN A 706 -19.554 -6.365 -7.635 1.00 0.00 O ATOM 894 CB GLN A 706 -19.501 -7.112 -10.515 1.00 0.00 C ATOM 895 CG GLN A 706 -18.886 -7.125 -11.905 1.00 0.00 C ATOM 896 CD GLN A 706 -17.825 -8.196 -12.064 1.00 0.00 C ATOM 897 OE1 GLN A 706 -16.812 -8.190 -11.367 1.00 0.00 O ATOM 898 NE2 GLN A 706 -18.055 -9.123 -12.987 1.00 0.00 N ATOM 0 H GLN A 706 -17.598 -5.542 -9.849 1.00 0.00 H new ATOM 0 HA GLN A 706 -20.422 -5.170 -10.539 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -18.868 -7.690 -9.842 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -20.469 -7.612 -10.551 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -19.671 -7.284 -12.644 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -18.446 -6.150 -12.113 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -18.910 -9.089 -13.542 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -17.377 -9.869 -13.140 1.00 0.00 H new ATOM 907 N GLN A 707 -21.384 -5.226 -8.275 1.00 0.00 N ATOM 908 CA GLN A 707 -21.991 -5.240 -6.950 1.00 0.00 C ATOM 909 C GLN A 707 -21.101 -4.528 -5.936 1.00 0.00 C ATOM 910 O GLN A 707 -20.046 -4.000 -6.346 1.00 0.00 O ATOM 911 CB GLN A 707 -22.252 -6.680 -6.502 1.00 0.00 C ATOM 912 CG GLN A 707 -23.727 -7.008 -6.339 1.00 0.00 C ATOM 913 CD GLN A 707 -24.006 -7.849 -5.109 1.00 0.00 C ATOM 914 OE1 GLN A 707 -23.736 -7.431 -3.984 1.00 0.00 O ATOM 915 NE2 GLN A 707 -24.549 -9.043 -5.320 1.00 0.00 N ATOM 916 OXT GLN A 707 -21.466 -4.506 -4.742 1.00 0.00 O ATOM 0 H GLN A 707 -21.937 -4.749 -8.987 1.00 0.00 H new ATOM 0 HA GLN A 707 -22.941 -4.708 -7.005 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -21.815 -7.363 -7.230 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -21.742 -6.855 -5.554 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -24.297 -6.081 -6.277 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -24.077 -7.539 -7.224 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -24.756 -9.348 -6.271 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -24.759 -9.654 -4.531 1.00 0.00 H new TER 925 GLN A 707 HETATM 926 ZN ZN A 1 9.205 3.258 5.336 1.00 0.00 ZN HETATM 927 ZN ZN A 2 -2.477 -3.850 1.412 1.00 0.00 ZN