USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 THR OG1 : rot 62:sc= 0.585 USER MOD Set 1.2: A 43 THR OG1 : rot 37:sc= 0.0575 USER MOD Set 2.1: A 10 TYR OH : rot 82:sc= 1.25 USER MOD Set 2.2: A 19 SER OG : rot -128:sc= 1.28 USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= -0.0075 USER MOD Set 3.2: A 27 LYS NZ :NH3+ -120:sc= 0.225 (180deg=-1.55!) USER MOD Single : A 1 LYS N :NH3+ -129:sc= 0.1 (180deg=-0.163) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.26) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.4 K(o=0.4,f=-3.7!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -10.8! C(o=-13!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ -120:sc= 0.546 (180deg=-1.74!) USER MOD Single : A 26 ASN : amide:sc= -0.593 X(o=-0.59,f=-0.18) USER MOD Single : A 29 HIS : no HD1:sc= -0.0564 X(o=-0.056,f=-0.056) USER MOD Single : A 32 SER OG : rot 180:sc= -0.281 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.29 USER MOD Single : A 36 HIS :FLIP no HE2:sc= -0.726 F(o=-4.5!,f=-0.73) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.671 F(o=-3,f=-0.67) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.012 -4.108 15.044 1.00 0.00 N ATOM 2 CA LYS A 1 -9.730 -4.562 13.645 1.00 0.00 C ATOM 3 C LYS A 1 -9.027 -3.460 12.844 1.00 0.00 C ATOM 4 O LYS A 1 -8.674 -2.421 13.400 1.00 0.00 O ATOM 5 CB LYS A 1 -11.060 -4.950 12.974 1.00 0.00 C ATOM 6 CG LYS A 1 -11.746 -6.152 13.612 1.00 0.00 C ATOM 7 CD LYS A 1 -13.047 -6.499 12.899 1.00 0.00 C ATOM 8 CE LYS A 1 -13.709 -7.733 13.497 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.988 -8.062 12.802 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.659 -4.818 15.717 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.536 -3.200 15.217 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.038 -3.991 15.171 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.065 -5.425 13.672 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.737 -4.096 13.010 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.875 -5.166 11.922 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.075 -7.011 13.585 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.951 -5.940 14.661 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.732 -5.653 12.961 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.847 -6.671 11.841 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.028 -8.581 13.428 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.903 -7.565 14.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.411 -8.907 13.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.646 -7.262 12.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.799 -8.246 11.796 1.00 0.00 H new ATOM 25 N THR A 2 -8.831 -3.684 11.541 1.00 0.00 N ATOM 26 CA THR A 2 -8.180 -2.688 10.683 1.00 0.00 C ATOM 27 C THR A 2 -8.806 -2.643 9.292 1.00 0.00 C ATOM 28 O THR A 2 -9.557 -3.537 8.897 1.00 0.00 O ATOM 29 CB THR A 2 -6.670 -2.944 10.563 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.085 -2.047 9.627 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.321 -4.350 10.132 1.00 0.00 C ATOM 0 H THR A 2 -9.111 -4.539 11.060 1.00 0.00 H new ATOM 0 HA THR A 2 -8.333 -1.721 11.163 1.00 0.00 H new ATOM 0 HB THR A 2 -6.275 -2.790 11.567 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.206 -1.125 9.937 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.238 -4.453 10.070 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.712 -5.061 10.859 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.761 -4.551 9.155 1.00 0.00 H new ATOM 39 N CYS A 3 -8.482 -1.585 8.563 1.00 0.00 N ATOM 40 CA CYS A 3 -8.990 -1.380 7.208 1.00 0.00 C ATOM 41 C CYS A 3 -7.863 -1.028 6.240 1.00 0.00 C ATOM 42 O CYS A 3 -6.985 -0.224 6.559 1.00 0.00 O ATOM 43 CB CYS A 3 -10.049 -0.277 7.216 1.00 0.00 C ATOM 44 SG CYS A 3 -9.582 1.162 8.195 1.00 0.00 S ATOM 0 H CYS A 3 -7.861 -0.844 8.890 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.441 -2.311 6.866 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.241 0.038 6.190 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.983 -0.684 7.605 1.00 0.00 H new ATOM 49 N GLU A 4 -7.896 -1.634 5.055 1.00 0.00 N ATOM 50 CA GLU A 4 -6.878 -1.380 4.039 1.00 0.00 C ATOM 51 C GLU A 4 -7.456 -0.584 2.871 1.00 0.00 C ATOM 52 O GLU A 4 -8.634 -0.722 2.532 1.00 0.00 O ATOM 53 CB GLU A 4 -6.285 -2.695 3.519 1.00 0.00 C ATOM 54 CG GLU A 4 -5.603 -3.540 4.586 1.00 0.00 C ATOM 55 CD GLU A 4 -4.970 -4.795 4.016 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.711 -5.641 3.472 1.00 0.00 O ATOM 57 OE2 GLU A 4 -3.731 -4.922 4.095 1.00 0.00 O ATOM 0 H GLU A 4 -8.614 -2.302 4.776 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.087 -0.794 4.508 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.080 -3.282 3.060 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.563 -2.469 2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.837 -2.944 5.082 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.333 -3.818 5.346 1.00 0.00 H new ATOM 64 N HIS A 5 -6.616 0.243 2.256 1.00 0.00 N ATOM 65 CA HIS A 5 -7.036 1.058 1.118 1.00 0.00 C ATOM 66 C HIS A 5 -5.923 1.170 0.074 1.00 0.00 C ATOM 67 O HIS A 5 -4.742 1.293 0.415 1.00 0.00 O ATOM 68 CB HIS A 5 -7.464 2.455 1.582 1.00 0.00 C ATOM 69 CG HIS A 5 -8.665 2.458 2.476 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.889 1.951 2.095 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.829 2.923 3.735 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.755 2.106 3.081 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.136 2.693 4.089 1.00 0.00 N ATOM 0 H HIS A 5 -5.640 0.367 2.526 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.890 0.563 0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.632 2.923 2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.674 3.069 0.706 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.072 3.389 4.349 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.792 1.804 3.065 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.559 2.936 4.985 1.00 0.00 H new ATOM 82 N LEU A 6 -6.315 1.133 -1.197 1.00 0.00 N ATOM 83 CA LEU A 6 -5.373 1.238 -2.308 1.00 0.00 C ATOM 84 C LEU A 6 -5.144 2.711 -2.670 1.00 0.00 C ATOM 85 O LEU A 6 -6.092 3.451 -2.935 1.00 0.00 O ATOM 86 CB LEU A 6 -5.911 0.437 -3.501 1.00 0.00 C ATOM 87 CG LEU A 6 -5.091 0.479 -4.789 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.689 -0.483 -5.798 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.055 1.882 -5.372 1.00 0.00 C ATOM 0 H LEU A 6 -7.288 1.030 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.408 0.820 -2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.007 -0.605 -3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.915 0.797 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.068 0.184 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.105 -0.455 -6.718 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.674 -1.494 -5.390 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.718 -0.193 -6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.464 1.880 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.070 2.209 -5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.605 2.564 -4.651 1.00 0.00 H new ATOM 101 N ALA A 7 -3.882 3.132 -2.658 1.00 0.00 N ATOM 102 CA ALA A 7 -3.527 4.518 -2.963 1.00 0.00 C ATOM 103 C ALA A 7 -3.399 4.762 -4.470 1.00 0.00 C ATOM 104 O ALA A 7 -2.646 4.073 -5.163 1.00 0.00 O ATOM 105 CB ALA A 7 -2.238 4.891 -2.245 1.00 0.00 C ATOM 0 H ALA A 7 -3.086 2.533 -2.440 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.335 5.156 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.979 5.924 -2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.377 4.783 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.434 4.233 -2.575 1.00 0.00 H new ATOM 111 N ASP A 8 -4.139 5.755 -4.959 1.00 0.00 N ATOM 112 CA ASP A 8 -4.128 6.116 -6.380 1.00 0.00 C ATOM 113 C ASP A 8 -2.821 6.811 -6.799 1.00 0.00 C ATOM 114 O ASP A 8 -2.588 7.035 -7.988 1.00 0.00 O ATOM 115 CB ASP A 8 -5.335 7.003 -6.700 1.00 0.00 C ATOM 116 CG ASP A 8 -5.401 8.242 -5.832 1.00 0.00 C ATOM 117 OD1 ASP A 8 -4.442 9.043 -5.863 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.408 8.407 -5.116 1.00 0.00 O ATOM 0 H ASP A 8 -4.759 6.330 -4.389 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.192 5.192 -6.955 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.293 7.301 -7.748 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.250 6.425 -6.569 1.00 0.00 H new ATOM 123 N THR A 9 -1.962 7.133 -5.830 1.00 0.00 N ATOM 124 CA THR A 9 -0.687 7.782 -6.128 1.00 0.00 C ATOM 125 C THR A 9 0.460 6.788 -5.964 1.00 0.00 C ATOM 126 O THR A 9 1.386 7.003 -5.177 1.00 0.00 O ATOM 127 CB THR A 9 -0.468 9.002 -5.220 1.00 0.00 C ATOM 128 OG1 THR A 9 0.742 9.663 -5.554 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.392 8.661 -3.745 1.00 0.00 C ATOM 0 H THR A 9 -2.126 6.956 -4.839 1.00 0.00 H new ATOM 0 HA THR A 9 -0.712 8.127 -7.162 1.00 0.00 H new ATOM 0 HB THR A 9 -1.339 9.635 -5.388 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.864 10.438 -4.967 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.236 9.573 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.323 8.188 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.438 7.976 -3.572 1.00 0.00 H new ATOM 137 N TYR A 10 0.386 5.698 -6.725 1.00 0.00 N ATOM 138 CA TYR A 10 1.403 4.651 -6.696 1.00 0.00 C ATOM 139 C TYR A 10 2.225 4.711 -7.999 1.00 0.00 C ATOM 140 O TYR A 10 2.144 5.694 -8.733 1.00 0.00 O ATOM 141 CB TYR A 10 0.715 3.282 -6.490 1.00 0.00 C ATOM 142 CG TYR A 10 1.661 2.102 -6.357 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.786 2.173 -5.542 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.442 0.925 -7.065 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.661 1.109 -5.437 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.317 -0.142 -6.965 1.00 0.00 C ATOM 147 CZ TYR A 10 3.421 -0.044 -6.148 1.00 0.00 C ATOM 148 OH TYR A 10 4.293 -1.104 -6.035 1.00 0.00 O ATOM 0 H TYR A 10 -0.378 5.517 -7.376 1.00 0.00 H new ATOM 0 HA TYR A 10 2.094 4.798 -5.866 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.096 3.335 -5.595 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.045 3.099 -7.330 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.979 3.076 -4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.575 0.843 -7.703 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.530 1.182 -4.799 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.135 -1.047 -7.525 1.00 0.00 H new ATOM 0 HH TYR A 10 4.080 -1.618 -5.229 1.00 0.00 H new ATOM 158 N ARG A 11 3.037 3.695 -8.273 1.00 0.00 N ATOM 159 CA ARG A 11 3.881 3.679 -9.454 1.00 0.00 C ATOM 160 C ARG A 11 3.351 2.677 -10.489 1.00 0.00 C ATOM 161 O ARG A 11 4.126 2.019 -11.184 1.00 0.00 O ATOM 162 CB ARG A 11 5.296 3.290 -9.020 1.00 0.00 C ATOM 163 CG ARG A 11 5.764 4.008 -7.758 1.00 0.00 C ATOM 164 CD ARG A 11 7.204 3.654 -7.420 1.00 0.00 C ATOM 165 NE ARG A 11 7.351 2.261 -6.989 1.00 0.00 N ATOM 166 CZ ARG A 11 8.522 1.662 -6.810 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.643 2.296 -7.082 1.00 0.00 N ATOM 168 NH2 ARG A 11 8.570 0.428 -6.364 1.00 0.00 N ATOM 0 H ARG A 11 3.126 2.867 -7.685 1.00 0.00 H new ATOM 0 HA ARG A 11 3.883 4.665 -9.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.333 2.214 -8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.990 3.509 -9.832 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.676 5.086 -7.897 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.116 3.740 -6.923 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.833 3.830 -8.293 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.562 4.315 -6.631 1.00 0.00 H new ATOM 0 HE ARG A 11 6.504 1.720 -6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.615 3.253 -7.433 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.539 1.830 -6.942 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.706 -0.072 -6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.471 -0.030 -6.227 1.00 0.00 H new ATOM 182 N GLY A 12 2.022 2.569 -10.588 1.00 0.00 N ATOM 183 CA GLY A 12 1.416 1.645 -11.533 1.00 0.00 C ATOM 184 C GLY A 12 1.468 0.203 -11.058 1.00 0.00 C ATOM 185 O GLY A 12 0.668 -0.204 -10.214 1.00 0.00 O ATOM 0 H GLY A 12 1.358 3.106 -10.030 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.378 1.931 -11.700 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.927 1.726 -12.492 1.00 0.00 H new ATOM 189 N VAL A 13 2.409 -0.563 -11.606 1.00 0.00 N ATOM 190 CA VAL A 13 2.576 -1.977 -11.251 1.00 0.00 C ATOM 191 C VAL A 13 3.569 -2.174 -10.092 1.00 0.00 C ATOM 192 O VAL A 13 4.394 -1.304 -9.804 1.00 0.00 O ATOM 193 CB VAL A 13 3.057 -2.793 -12.478 1.00 0.00 C ATOM 194 CG1 VAL A 13 3.228 -4.265 -12.133 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.090 -2.634 -13.644 1.00 0.00 C ATOM 0 H VAL A 13 3.074 -0.228 -12.303 1.00 0.00 H new ATOM 0 HA VAL A 13 1.599 -2.336 -10.926 1.00 0.00 H new ATOM 0 HB VAL A 13 4.030 -2.400 -12.773 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.566 -4.809 -13.015 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.966 -4.369 -11.338 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.274 -4.673 -11.798 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.447 -3.215 -14.494 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.103 -2.991 -13.349 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.027 -1.582 -13.924 1.00 0.00 H new ATOM 205 N CYS A 14 3.489 -3.340 -9.444 1.00 0.00 N ATOM 206 CA CYS A 14 4.385 -3.683 -8.334 1.00 0.00 C ATOM 207 C CYS A 14 5.342 -4.817 -8.716 1.00 0.00 C ATOM 208 O CYS A 14 5.007 -5.676 -9.530 1.00 0.00 O ATOM 209 CB CYS A 14 3.588 -4.100 -7.095 1.00 0.00 C ATOM 210 SG CYS A 14 4.630 -4.784 -5.761 1.00 0.00 S ATOM 0 H CYS A 14 2.809 -4.066 -9.670 1.00 0.00 H new ATOM 0 HA CYS A 14 4.967 -2.789 -8.108 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.044 -3.236 -6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.845 -4.843 -7.383 1.00 0.00 H new ATOM 215 N PHE A 15 6.528 -4.814 -8.106 1.00 0.00 N ATOM 216 CA PHE A 15 7.537 -5.847 -8.364 1.00 0.00 C ATOM 217 C PHE A 15 7.980 -6.541 -7.068 1.00 0.00 C ATOM 218 O PHE A 15 8.138 -7.763 -7.034 1.00 0.00 O ATOM 219 CB PHE A 15 8.759 -5.253 -9.076 1.00 0.00 C ATOM 220 CG PHE A 15 8.453 -4.636 -10.414 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.628 -3.527 -10.515 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.987 -5.175 -11.573 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.342 -2.968 -11.745 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.705 -4.620 -12.806 1.00 0.00 C ATOM 225 CZ PHE A 15 7.882 -3.514 -12.892 1.00 0.00 C ATOM 0 H PHE A 15 6.815 -4.108 -7.429 1.00 0.00 H new ATOM 0 HA PHE A 15 7.074 -6.592 -9.011 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.208 -4.496 -8.433 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.503 -6.038 -9.212 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.204 -3.095 -9.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.631 -6.039 -11.512 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.696 -2.105 -11.809 1.00 0.00 H new ATOM 0 HE2 PHE A 15 9.128 -5.050 -13.702 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.661 -3.077 -13.855 1.00 0.00 H new ATOM 235 N THR A 16 8.190 -5.754 -6.009 1.00 0.00 N ATOM 236 CA THR A 16 8.623 -6.292 -4.715 1.00 0.00 C ATOM 237 C THR A 16 7.786 -5.716 -3.572 1.00 0.00 C ATOM 238 O THR A 16 7.374 -4.554 -3.619 1.00 0.00 O ATOM 239 CB THR A 16 10.106 -5.984 -4.482 1.00 0.00 C ATOM 240 OG1 THR A 16 10.328 -4.585 -4.425 1.00 0.00 O ATOM 241 CG2 THR A 16 11.010 -6.544 -5.560 1.00 0.00 C ATOM 0 H THR A 16 8.067 -4.741 -6.022 1.00 0.00 H new ATOM 0 HA THR A 16 8.480 -7.372 -4.735 1.00 0.00 H new ATOM 0 HB THR A 16 10.352 -6.463 -3.534 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.280 -4.411 -4.274 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.046 -6.290 -5.334 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.902 -7.628 -5.599 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.734 -6.117 -6.524 1.00 0.00 H new ATOM 249 N ASN A 17 7.540 -6.534 -2.544 1.00 0.00 N ATOM 250 CA ASN A 17 6.752 -6.117 -1.379 1.00 0.00 C ATOM 251 C ASN A 17 7.155 -4.715 -0.884 1.00 0.00 C ATOM 252 O ASN A 17 6.301 -3.917 -0.491 1.00 0.00 O ATOM 253 CB ASN A 17 6.922 -7.143 -0.251 1.00 0.00 C ATOM 254 CG ASN A 17 6.509 -8.545 -0.662 1.00 0.00 C ATOM 255 OD1 ASN A 17 7.056 -9.108 -1.608 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.545 -9.117 0.045 1.00 0.00 N ATOM 0 H ASN A 17 7.878 -7.495 -2.495 1.00 0.00 H new ATOM 0 HA ASN A 17 5.706 -6.068 -1.681 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.964 -7.155 0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.329 -6.832 0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.231 -10.059 -0.189 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.117 -8.615 0.823 1.00 0.00 H new ATOM 263 N ALA A 18 8.460 -4.426 -0.912 1.00 0.00 N ATOM 264 CA ALA A 18 8.984 -3.128 -0.471 1.00 0.00 C ATOM 265 C ALA A 18 8.364 -1.955 -1.237 1.00 0.00 C ATOM 266 O ALA A 18 8.256 -0.848 -0.703 1.00 0.00 O ATOM 267 CB ALA A 18 10.500 -3.100 -0.623 1.00 0.00 C ATOM 0 H ALA A 18 9.176 -5.076 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 18 8.712 -3.011 0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.881 -2.133 -0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.941 -3.890 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.764 -3.257 -1.669 1.00 0.00 H new ATOM 273 N SER A 19 7.981 -2.197 -2.494 1.00 0.00 N ATOM 274 CA SER A 19 7.399 -1.155 -3.344 1.00 0.00 C ATOM 275 C SER A 19 6.173 -0.493 -2.701 1.00 0.00 C ATOM 276 O SER A 19 5.958 0.709 -2.872 1.00 0.00 O ATOM 277 CB SER A 19 7.035 -1.735 -4.716 1.00 0.00 C ATOM 278 OG SER A 19 6.642 -0.705 -5.621 1.00 0.00 O ATOM 0 H SER A 19 8.064 -3.108 -2.946 1.00 0.00 H new ATOM 0 HA SER A 19 8.154 -0.378 -3.467 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.889 -2.275 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.225 -2.456 -4.606 1.00 0.00 H new ATOM 0 HG SER A 19 5.777 -0.934 -6.021 1.00 0.00 H new ATOM 284 N CYS A 20 5.372 -1.268 -1.959 1.00 0.00 N ATOM 285 CA CYS A 20 4.178 -0.728 -1.300 1.00 0.00 C ATOM 286 C CYS A 20 4.497 -0.149 0.072 1.00 0.00 C ATOM 287 O CYS A 20 3.994 0.917 0.424 1.00 0.00 O ATOM 288 CB CYS A 20 3.109 -1.804 -1.147 1.00 0.00 C ATOM 289 SG CYS A 20 2.403 -2.392 -2.714 1.00 0.00 S ATOM 0 H CYS A 20 5.528 -2.264 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 20 3.806 0.074 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.539 -2.653 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.304 -1.413 -0.524 1.00 0.00 H new ATOM 294 N ASP A 21 5.315 -0.862 0.847 1.00 0.00 N ATOM 295 CA ASP A 21 5.688 -0.419 2.191 1.00 0.00 C ATOM 296 C ASP A 21 6.222 1.022 2.153 1.00 0.00 C ATOM 297 O ASP A 21 5.603 1.937 2.711 1.00 0.00 O ATOM 298 CB ASP A 21 6.738 -1.367 2.784 1.00 0.00 C ATOM 299 CG ASP A 21 6.935 -1.158 4.271 1.00 0.00 C ATOM 300 OD1 ASP A 21 5.965 -1.376 5.030 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.050 -0.769 4.676 1.00 0.00 O ATOM 0 H ASP A 21 5.732 -1.750 0.567 1.00 0.00 H new ATOM 0 HA ASP A 21 4.802 -0.438 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.435 -2.398 2.602 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.688 -1.218 2.271 1.00 0.00 H new ATOM 306 N ASP A 22 7.355 1.215 1.460 1.00 0.00 N ATOM 307 CA ASP A 22 7.964 2.544 1.305 1.00 0.00 C ATOM 308 C ASP A 22 6.898 3.519 0.817 1.00 0.00 C ATOM 309 O ASP A 22 6.644 4.565 1.425 1.00 0.00 O ATOM 310 CB ASP A 22 9.118 2.470 0.291 1.00 0.00 C ATOM 311 CG ASP A 22 9.908 3.758 0.195 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.525 4.153 1.205 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.900 4.378 -0.890 1.00 0.00 O ATOM 0 H ASP A 22 7.869 0.465 0.997 1.00 0.00 H new ATOM 0 HA ASP A 22 8.361 2.886 2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.790 1.659 0.573 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.715 2.224 -0.691 1.00 0.00 H new ATOM 318 N HIS A 23 6.253 3.119 -0.271 1.00 0.00 N ATOM 319 CA HIS A 23 5.165 3.873 -0.879 1.00 0.00 C ATOM 320 C HIS A 23 4.143 4.294 0.172 1.00 0.00 C ATOM 321 O HIS A 23 3.942 5.486 0.406 1.00 0.00 O ATOM 322 CB HIS A 23 4.535 2.993 -1.963 1.00 0.00 C ATOM 323 CG HIS A 23 3.231 3.467 -2.510 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.128 2.772 -2.851 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 2.957 4.775 -2.789 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.203 3.665 -3.313 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.726 4.870 -3.267 1.00 0.00 N flip ATOM 0 H HIS A 23 6.473 2.252 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 23 5.542 4.792 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.242 2.904 -2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.394 1.992 -1.555 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.637 5.601 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.209 3.422 -3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.262 5.733 -3.552 1.00 0.00 H new ATOM 336 N CYS A 24 3.519 3.314 0.812 1.00 0.00 N ATOM 337 CA CYS A 24 2.533 3.586 1.856 1.00 0.00 C ATOM 338 C CYS A 24 3.097 4.496 2.945 1.00 0.00 C ATOM 339 O CYS A 24 2.491 5.511 3.279 1.00 0.00 O ATOM 340 CB CYS A 24 2.033 2.289 2.491 1.00 0.00 C ATOM 341 SG CYS A 24 0.878 1.337 1.454 1.00 0.00 S ATOM 0 H CYS A 24 3.676 2.323 0.628 1.00 0.00 H new ATOM 0 HA CYS A 24 1.699 4.097 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.892 1.661 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.542 2.527 3.435 1.00 0.00 H new ATOM 346 N LYS A 25 4.249 4.123 3.505 1.00 0.00 N ATOM 347 CA LYS A 25 4.870 4.913 4.570 1.00 0.00 C ATOM 348 C LYS A 25 5.129 6.359 4.139 1.00 0.00 C ATOM 349 O LYS A 25 4.889 7.294 4.907 1.00 0.00 O ATOM 350 CB LYS A 25 6.173 4.253 5.040 1.00 0.00 C ATOM 351 CG LYS A 25 5.966 2.880 5.666 1.00 0.00 C ATOM 352 CD LYS A 25 7.268 2.302 6.208 1.00 0.00 C ATOM 353 CE LYS A 25 7.045 0.960 6.892 1.00 0.00 C ATOM 354 NZ LYS A 25 6.169 1.085 8.098 1.00 0.00 N ATOM 0 H LYS A 25 4.768 3.285 3.242 1.00 0.00 H new ATOM 0 HA LYS A 25 4.166 4.943 5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.850 4.158 4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.660 4.905 5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.238 2.955 6.474 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.549 2.201 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.980 2.181 5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.711 3.003 6.916 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.593 0.264 6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.006 0.538 7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.689 0.764 8.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.889 2.079 8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.319 0.499 7.972 1.00 0.00 H new ATOM 368 N ASN A 26 5.626 6.538 2.917 1.00 0.00 N ATOM 369 CA ASN A 26 5.930 7.872 2.397 1.00 0.00 C ATOM 370 C ASN A 26 4.689 8.612 1.886 1.00 0.00 C ATOM 371 O ASN A 26 4.545 9.809 2.122 1.00 0.00 O ATOM 372 CB ASN A 26 6.986 7.773 1.293 1.00 0.00 C ATOM 373 CG ASN A 26 8.335 7.394 1.820 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.870 8.028 2.726 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.905 6.384 1.229 1.00 0.00 N ATOM 0 H ASN A 26 5.827 5.777 2.268 1.00 0.00 H new ATOM 0 HA ASN A 26 6.320 8.459 3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.668 7.036 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.057 8.730 0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.838 6.087 1.514 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.418 5.890 0.481 1.00 0.00 H new ATOM 382 N LYS A 27 3.804 7.913 1.177 1.00 0.00 N ATOM 383 CA LYS A 27 2.595 8.543 0.635 1.00 0.00 C ATOM 384 C LYS A 27 1.543 8.785 1.717 1.00 0.00 C ATOM 385 O LYS A 27 1.092 9.914 1.908 1.00 0.00 O ATOM 386 CB LYS A 27 2.000 7.690 -0.492 1.00 0.00 C ATOM 387 CG LYS A 27 2.928 7.512 -1.682 1.00 0.00 C ATOM 388 CD LYS A 27 3.289 8.849 -2.320 1.00 0.00 C ATOM 389 CE LYS A 27 4.215 8.683 -3.517 1.00 0.00 C ATOM 390 NZ LYS A 27 3.540 8.032 -4.680 1.00 0.00 N ATOM 0 H LYS A 27 3.897 6.920 0.964 1.00 0.00 H new ATOM 0 HA LYS A 27 2.891 9.512 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.742 6.708 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.072 8.150 -0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.838 7.004 -1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.450 6.872 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.378 9.357 -2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.769 9.486 -1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.590 9.661 -3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.079 8.087 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.035 7.150 -4.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.552 7.819 -4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.562 8.674 -5.498 1.00 0.00 H new ATOM 404 N ALA A 28 1.157 7.726 2.422 1.00 0.00 N ATOM 405 CA ALA A 28 0.160 7.828 3.482 1.00 0.00 C ATOM 406 C ALA A 28 0.693 7.219 4.775 1.00 0.00 C ATOM 407 O ALA A 28 0.415 6.066 5.079 1.00 0.00 O ATOM 408 CB ALA A 28 -1.142 7.160 3.054 1.00 0.00 C ATOM 0 H ALA A 28 1.521 6.784 2.277 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.048 8.882 3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.875 7.245 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.525 7.650 2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.958 6.107 2.841 1.00 0.00 H new ATOM 414 N HIS A 29 1.486 8.021 5.490 1.00 0.00 N ATOM 415 CA HIS A 29 2.140 7.659 6.758 1.00 0.00 C ATOM 416 C HIS A 29 1.378 6.605 7.571 1.00 0.00 C ATOM 417 O HIS A 29 0.729 6.904 8.577 1.00 0.00 O ATOM 418 CB HIS A 29 2.354 8.929 7.595 1.00 0.00 C ATOM 419 CG HIS A 29 3.099 8.708 8.877 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.389 8.222 8.926 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.731 8.923 10.163 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.781 8.147 10.188 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.793 8.567 10.957 1.00 0.00 N ATOM 0 H HIS A 29 1.700 8.974 5.195 1.00 0.00 H new ATOM 0 HA HIS A 29 3.095 7.200 6.504 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.898 9.658 6.994 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.382 9.366 7.824 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.779 9.304 10.501 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.745 7.801 10.531 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.815 8.619 11.975 1.00 0.00 H new ATOM 432 N LEU A 30 1.498 5.371 7.120 1.00 0.00 N ATOM 433 CA LEU A 30 0.870 4.217 7.774 1.00 0.00 C ATOM 434 C LEU A 30 1.908 3.216 8.284 1.00 0.00 C ATOM 435 O LEU A 30 3.118 3.415 8.139 1.00 0.00 O ATOM 436 CB LEU A 30 -0.124 3.514 6.839 1.00 0.00 C ATOM 437 CG LEU A 30 -1.583 3.980 6.930 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.713 5.482 6.765 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.424 3.261 5.888 1.00 0.00 C ATOM 0 H LEU A 30 2.034 5.130 6.287 1.00 0.00 H new ATOM 0 HA LEU A 30 0.323 4.605 8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.216 3.650 5.812 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.092 2.444 7.046 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.947 3.731 7.927 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.763 5.766 6.836 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.147 5.985 7.549 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.323 5.776 5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.458 3.598 5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.038 3.483 4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.379 2.186 6.063 1.00 0.00 H new ATOM 451 N ILE A 31 1.411 2.145 8.900 1.00 0.00 N ATOM 452 CA ILE A 31 2.258 1.101 9.470 1.00 0.00 C ATOM 453 C ILE A 31 2.888 0.188 8.412 1.00 0.00 C ATOM 454 O ILE A 31 4.091 -0.091 8.473 1.00 0.00 O ATOM 455 CB ILE A 31 1.481 0.260 10.503 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.239 -0.362 9.877 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.109 1.112 11.710 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.575 -1.191 10.844 1.00 0.00 C ATOM 0 H ILE A 31 0.412 1.977 9.017 1.00 0.00 H new ATOM 0 HA ILE A 31 3.077 1.619 9.970 1.00 0.00 H new ATOM 0 HB ILE A 31 2.128 -0.551 10.839 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.390 0.431 9.472 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.540 -0.989 9.038 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.561 0.504 12.430 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.016 1.498 12.176 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.484 1.945 11.389 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.443 -1.602 10.329 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.038 -2.006 11.230 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.907 -0.564 11.671 1.00 0.00 H new ATOM 470 N SER A 32 2.098 -0.279 7.445 1.00 0.00 N ATOM 471 CA SER A 32 2.623 -1.162 6.394 1.00 0.00 C ATOM 472 C SER A 32 1.791 -1.090 5.106 1.00 0.00 C ATOM 473 O SER A 32 0.732 -0.456 5.067 1.00 0.00 O ATOM 474 CB SER A 32 2.678 -2.608 6.899 1.00 0.00 C ATOM 475 OG SER A 32 3.199 -3.477 5.906 1.00 0.00 O ATOM 0 H SER A 32 1.104 -0.066 7.364 1.00 0.00 H new ATOM 0 HA SER A 32 3.629 -0.817 6.154 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.298 -2.660 7.794 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.678 -2.935 7.184 1.00 0.00 H new ATOM 0 HG SER A 32 3.225 -4.393 6.254 1.00 0.00 H new ATOM 481 N GLY A 33 2.282 -1.754 4.054 1.00 0.00 N ATOM 482 CA GLY A 33 1.586 -1.773 2.772 1.00 0.00 C ATOM 483 C GLY A 33 2.122 -2.841 1.835 1.00 0.00 C ATOM 484 O GLY A 33 3.297 -2.820 1.472 1.00 0.00 O ATOM 0 H GLY A 33 3.155 -2.282 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.523 -1.944 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.680 -0.797 2.297 1.00 0.00 H new ATOM 488 N THR A 34 1.262 -3.778 1.444 1.00 0.00 N ATOM 489 CA THR A 34 1.664 -4.865 0.544 1.00 0.00 C ATOM 490 C THR A 34 1.089 -4.682 -0.860 1.00 0.00 C ATOM 491 O THR A 34 0.262 -3.796 -1.102 1.00 0.00 O ATOM 492 CB THR A 34 1.234 -6.222 1.112 1.00 0.00 C ATOM 493 OG1 THR A 34 1.600 -7.272 0.225 1.00 0.00 O ATOM 494 CG2 THR A 34 -0.256 -6.327 1.375 1.00 0.00 C ATOM 0 H THR A 34 0.284 -3.810 1.733 1.00 0.00 H new ATOM 0 HA THR A 34 2.751 -4.836 0.468 1.00 0.00 H new ATOM 0 HB THR A 34 1.751 -6.313 2.067 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.320 -8.132 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.486 -7.314 1.776 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.553 -5.565 2.095 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.801 -6.178 0.443 1.00 0.00 H new ATOM 502 N CYS A 35 1.537 -5.530 -1.783 1.00 0.00 N ATOM 503 CA CYS A 35 1.074 -5.476 -3.168 1.00 0.00 C ATOM 504 C CYS A 35 -0.053 -6.475 -3.417 1.00 0.00 C ATOM 505 O CYS A 35 0.047 -7.649 -3.053 1.00 0.00 O ATOM 506 CB CYS A 35 2.229 -5.745 -4.139 1.00 0.00 C ATOM 507 SG CYS A 35 3.562 -4.502 -4.061 1.00 0.00 S ATOM 0 H CYS A 35 2.221 -6.264 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 35 0.689 -4.471 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.649 -6.728 -3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.836 -5.780 -5.155 1.00 0.00 H new ATOM 512 N HIS A 36 -1.117 -5.997 -4.056 1.00 0.00 N ATOM 513 CA HIS A 36 -2.266 -6.836 -4.381 1.00 0.00 C ATOM 514 C HIS A 36 -2.498 -6.864 -5.888 1.00 0.00 C ATOM 515 O HIS A 36 -2.735 -5.823 -6.510 1.00 0.00 O ATOM 516 CB HIS A 36 -3.517 -6.337 -3.660 1.00 0.00 C ATOM 517 CG HIS A 36 -3.464 -6.534 -2.179 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.391 -5.641 -1.169 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.468 -7.776 -1.589 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.358 -6.351 0.008 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.405 -7.639 -0.277 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.207 -5.028 -4.360 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.055 -7.851 -4.044 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.653 -5.277 -3.874 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.389 -6.857 -4.058 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.365 -4.626 -1.262 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.515 -8.717 -2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.303 -5.926 0.999 1.00 0.00 H new ATOM 530 N ASN A 37 -2.407 -8.063 -6.466 1.00 0.00 N ATOM 531 CA ASN A 37 -2.583 -8.262 -7.904 1.00 0.00 C ATOM 532 C ASN A 37 -1.499 -7.491 -8.672 1.00 0.00 C ATOM 533 O ASN A 37 -0.518 -8.073 -9.132 1.00 0.00 O ATOM 534 CB ASN A 37 -3.997 -7.820 -8.329 1.00 0.00 C ATOM 535 CG ASN A 37 -4.395 -8.257 -9.733 1.00 0.00 C ATOM 536 OD1 ASN A 37 -3.585 -9.085 -10.382 1.00 0.00 O flip ATOM 537 ND2 ASN A 37 -5.450 -7.868 -10.224 1.00 0.00 N flip ATOM 0 H ASN A 37 -2.210 -8.921 -5.951 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.478 -9.321 -8.142 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.719 -8.221 -7.618 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.059 -6.733 -8.268 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.052 -7.232 -9.701 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.725 -8.181 -11.155 1.00 0.00 H new ATOM 544 N TRP A 38 -1.674 -6.174 -8.761 1.00 0.00 N ATOM 545 CA TRP A 38 -0.708 -5.293 -9.426 1.00 0.00 C ATOM 546 C TRP A 38 -0.686 -3.890 -8.777 1.00 0.00 C ATOM 547 O TRP A 38 -0.143 -2.953 -9.361 1.00 0.00 O ATOM 548 CB TRP A 38 -1.033 -5.128 -10.923 1.00 0.00 C ATOM 549 CG TRP A 38 -1.163 -6.400 -11.705 1.00 0.00 C ATOM 550 CD1 TRP A 38 -2.326 -7.012 -12.032 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.111 -7.209 -12.256 1.00 0.00 C ATOM 552 NE1 TRP A 38 -2.080 -8.145 -12.770 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.726 -8.292 -12.914 1.00 0.00 C ATOM 554 CE3 TRP A 38 1.286 -7.126 -12.263 1.00 0.00 C ATOM 555 CZ2 TRP A 38 0.002 -9.279 -13.571 1.00 0.00 C ATOM 556 CZ3 TRP A 38 2.009 -8.110 -12.913 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.366 -9.173 -13.561 1.00 0.00 C ATOM 0 H TRP A 38 -2.484 -5.687 -8.377 1.00 0.00 H new ATOM 0 HA TRP A 38 0.268 -5.765 -9.314 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.965 -4.571 -11.014 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.252 -4.520 -11.380 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -3.308 -6.660 -11.752 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -2.789 -8.773 -13.148 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.791 -6.308 -11.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.492 -10.099 -14.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 3.088 -8.058 -12.921 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.959 -9.924 -14.063 1.00 0.00 H new ATOM 568 N LYS A 39 -1.295 -3.734 -7.588 1.00 0.00 N ATOM 569 CA LYS A 39 -1.349 -2.421 -6.924 1.00 0.00 C ATOM 570 C LYS A 39 -0.933 -2.472 -5.449 1.00 0.00 C ATOM 571 O LYS A 39 -0.562 -3.526 -4.923 1.00 0.00 O ATOM 572 CB LYS A 39 -2.762 -1.850 -7.033 1.00 0.00 C ATOM 573 CG LYS A 39 -3.206 -1.595 -8.461 1.00 0.00 C ATOM 574 CD LYS A 39 -4.663 -1.172 -8.509 1.00 0.00 C ATOM 575 CE LYS A 39 -5.138 -0.925 -9.929 1.00 0.00 C ATOM 576 NZ LYS A 39 -6.586 -0.564 -9.965 1.00 0.00 N ATOM 0 H LYS A 39 -1.750 -4.489 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.631 -1.780 -7.435 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.461 -2.541 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.811 -0.916 -6.474 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.583 -0.819 -8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.066 -2.497 -9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.280 -1.945 -8.050 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.797 -0.265 -7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.551 -0.123 -10.376 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.969 -1.818 -10.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.879 -0.402 -10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.147 -1.340 -9.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.742 0.302 -9.410 1.00 0.00 H new ATOM 590 N CYS A 40 -1.003 -1.310 -4.785 1.00 0.00 N ATOM 591 CA CYS A 40 -0.640 -1.195 -3.381 1.00 0.00 C ATOM 592 C CYS A 40 -1.814 -0.818 -2.498 1.00 0.00 C ATOM 593 O CYS A 40 -2.558 0.117 -2.794 1.00 0.00 O ATOM 594 CB CYS A 40 0.457 -0.153 -3.199 1.00 0.00 C ATOM 595 SG CYS A 40 2.084 -0.699 -3.774 1.00 0.00 S ATOM 0 H CYS A 40 -1.311 -0.435 -5.209 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.289 -2.181 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.177 0.753 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.524 0.110 -2.143 1.00 0.00 H new ATOM 600 N PHE A 41 -1.933 -1.526 -1.386 1.00 0.00 N ATOM 601 CA PHE A 41 -2.968 -1.259 -0.404 1.00 0.00 C ATOM 602 C PHE A 41 -2.291 -0.977 0.931 1.00 0.00 C ATOM 603 O PHE A 41 -1.364 -1.689 1.325 1.00 0.00 O ATOM 604 CB PHE A 41 -3.933 -2.441 -0.271 1.00 0.00 C ATOM 605 CG PHE A 41 -4.706 -2.771 -1.526 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.072 -2.882 -2.756 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.071 -2.993 -1.465 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.785 -3.202 -3.896 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.788 -3.315 -2.599 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.145 -3.420 -3.817 1.00 0.00 C ATOM 0 H PHE A 41 -1.316 -2.300 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.557 -0.399 -0.724 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.367 -3.322 0.033 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.641 -2.226 0.529 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.007 -2.716 -2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.582 -2.913 -0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.279 -3.281 -4.847 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.853 -3.485 -2.534 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.705 -3.672 -4.705 1.00 0.00 H new ATOM 620 N CYS A 42 -2.719 0.071 1.611 1.00 0.00 N ATOM 621 CA CYS A 42 -2.111 0.438 2.875 1.00 0.00 C ATOM 622 C CYS A 42 -3.051 0.103 4.037 1.00 0.00 C ATOM 623 O CYS A 42 -4.273 0.210 3.904 1.00 0.00 O ATOM 624 CB CYS A 42 -1.793 1.931 2.860 1.00 0.00 C ATOM 625 SG CYS A 42 -0.800 2.486 1.426 1.00 0.00 S ATOM 0 H CYS A 42 -3.481 0.679 1.311 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.189 -0.128 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.730 2.488 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.258 2.184 3.775 1.00 0.00 H new ATOM 630 N THR A 43 -2.479 -0.311 5.168 1.00 0.00 N ATOM 631 CA THR A 43 -3.274 -0.675 6.347 1.00 0.00 C ATOM 632 C THR A 43 -3.143 0.364 7.453 1.00 0.00 C ATOM 633 O THR A 43 -2.042 0.828 7.766 1.00 0.00 O ATOM 634 CB THR A 43 -2.861 -2.055 6.879 1.00 0.00 C ATOM 635 OG1 THR A 43 -3.533 -2.348 8.101 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.369 -2.188 7.119 1.00 0.00 C ATOM 0 H THR A 43 -1.471 -0.403 5.295 1.00 0.00 H new ATOM 0 HA THR A 43 -4.317 -0.712 6.034 1.00 0.00 H new ATOM 0 HB THR A 43 -3.144 -2.761 6.098 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.446 -1.993 8.066 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.148 -3.187 7.494 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.834 -2.025 6.183 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.051 -1.447 7.852 1.00 0.00 H new ATOM 644 N GLN A 44 -4.283 0.724 8.038 1.00 0.00 N ATOM 645 CA GLN A 44 -4.329 1.709 9.113 1.00 0.00 C ATOM 646 C GLN A 44 -5.316 1.291 10.204 1.00 0.00 C ATOM 647 O GLN A 44 -6.369 0.719 9.917 1.00 0.00 O ATOM 648 CB GLN A 44 -4.732 3.075 8.551 1.00 0.00 C ATOM 649 CG GLN A 44 -4.882 4.155 9.617 1.00 0.00 C ATOM 650 CD GLN A 44 -5.330 5.504 9.076 1.00 0.00 C ATOM 651 OE1 GLN A 44 -5.530 5.614 7.767 1.00 0.00 O flip ATOM 652 NE2 GLN A 44 -5.496 6.453 9.838 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.194 0.344 7.782 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.335 1.773 9.556 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.984 3.395 7.825 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.675 2.973 8.014 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.602 3.817 10.362 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.928 4.280 10.129 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.335 6.338 10.839 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.795 7.356 9.470 1.00 0.00 H new ATOM 661 N ASN A 45 -4.976 1.601 11.453 1.00 0.00 N ATOM 662 CA ASN A 45 -5.837 1.280 12.586 1.00 0.00 C ATOM 663 C ASN A 45 -7.154 2.059 12.511 1.00 0.00 C ATOM 664 O ASN A 45 -7.151 3.290 12.480 1.00 0.00 O ATOM 665 CB ASN A 45 -5.115 1.609 13.892 1.00 0.00 C ATOM 666 CG ASN A 45 -3.863 0.780 14.094 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.926 -0.440 14.207 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.715 1.440 14.130 1.00 0.00 N ATOM 0 H ASN A 45 -4.109 2.075 11.705 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.066 0.215 12.553 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.851 2.666 13.900 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.794 1.444 14.729 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.839 0.933 14.256 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.707 2.455 14.032 1.00 0.00 H new ATOM 675 N CYS A 46 -8.274 1.338 12.487 1.00 0.00 N ATOM 676 CA CYS A 46 -9.594 1.969 12.423 1.00 0.00 C ATOM 677 C CYS A 46 -10.630 1.161 13.207 1.00 0.00 C ATOM 678 O CYS A 46 -11.425 1.782 13.941 1.00 0.00 O ATOM 679 CB CYS A 46 -10.050 2.129 10.969 1.00 0.00 C ATOM 680 SG CYS A 46 -10.158 0.586 10.047 1.00 0.00 S ATOM 681 OXT CYS A 46 -10.640 -0.085 13.079 1.00 0.00 O ATOM 0 H CYS A 46 -8.295 0.318 12.511 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.509 2.956 12.877 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.027 2.613 10.959 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.358 2.797 10.456 1.00 0.00 H new TER 686 CYS A 46