USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 TYR OH : rot 110:sc= -0.0117 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0284) USER MOD Single : A 1 VAL N :NH3+ -120:sc= -0.167 (180deg=-0.575) USER MOD Single : A 5 TYR OH : rot -34:sc= 1.24 USER MOD Single : A 8 GLN : amide:sc= 0.706 K(o=0.71,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.11 K(o=1.1,f=-7.3!) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -0.227 F(o=-1.3,f=-0.23) USER MOD Single : A 20 SER OG : rot -36:sc= 0.589 USER MOD Single : A 21 SER OG : rot 180:sc= 0.103 USER MOD Single : A 25 THR OG1 : rot 72:sc= 1.37 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc=-0.00378 (180deg=-0.0733) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00644 USER MOD Single : A 34 SER OG : rot -18:sc= 1.09 USER MOD Single : A 36 HIS : no HE2:sc= 0.837 K(o=0.84,f=-3.1!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -2.23 K(o=-2.2,f=-5.8!) USER MOD Single : A 50 ASN : amide:sc= 1.07 K(o=1.1,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= 0.0933 K(o=0.093,f=-3.8!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.53 F(o=-3.5!,f=-1.5) USER MOD Single : A 67 SER OG : rot 9:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.222 11.825 5.505 1.00 0.00 N ATOM 2 CA VAL A 1 6.844 10.550 4.844 1.00 0.00 C ATOM 3 C VAL A 1 5.585 10.016 5.479 1.00 0.00 C ATOM 4 O VAL A 1 4.886 10.724 6.203 1.00 0.00 O ATOM 5 CB VAL A 1 7.998 9.532 4.885 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.209 10.110 4.118 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.378 9.106 6.324 1.00 0.00 C ATOM 0 H1 VAL A 1 7.233 12.591 4.801 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.531 12.049 6.249 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.167 11.730 5.928 1.00 0.00 H new ATOM 0 HA VAL A 1 6.644 10.735 3.789 1.00 0.00 H new ATOM 0 HB VAL A 1 7.662 8.618 4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.031 9.394 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.926 10.302 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.525 11.042 4.587 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.197 8.388 6.287 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.690 9.982 6.893 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.515 8.648 6.808 1.00 0.00 H new ATOM 19 N ARG A 2 5.259 8.733 5.229 1.00 0.00 N ATOM 20 CA ARG A 2 4.281 8.017 5.981 1.00 0.00 C ATOM 21 C ARG A 2 4.909 6.665 6.005 1.00 0.00 C ATOM 22 O ARG A 2 5.828 6.396 5.222 1.00 0.00 O ATOM 23 CB ARG A 2 2.868 7.918 5.339 1.00 0.00 C ATOM 24 CG ARG A 2 2.846 7.491 3.857 1.00 0.00 C ATOM 25 CD ARG A 2 2.781 8.665 2.866 1.00 0.00 C ATOM 26 NE ARG A 2 1.358 9.148 2.757 1.00 0.00 N ATOM 27 CZ ARG A 2 0.892 10.323 3.280 1.00 0.00 C ATOM 28 NH1 ARG A 2 1.674 11.134 4.045 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.405 10.682 3.030 1.00 0.00 N ATOM 0 H ARG A 2 5.688 8.183 4.485 1.00 0.00 H new ATOM 0 HA ARG A 2 4.076 8.501 6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.275 7.207 5.914 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.378 8.887 5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.738 6.901 3.647 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.987 6.841 3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.427 9.476 3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.146 8.351 1.888 1.00 0.00 H new ATOM 0 HE ARG A 2 0.694 8.556 2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.640 10.872 4.244 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.294 12.004 4.419 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.001 10.078 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.775 11.554 3.409 1.00 0.00 H new ATOM 43 N ASP A 3 4.410 5.786 6.888 1.00 0.00 N ATOM 44 CA ASP A 3 4.684 4.384 6.877 1.00 0.00 C ATOM 45 C ASP A 3 3.259 4.002 7.054 1.00 0.00 C ATOM 46 O ASP A 3 2.599 4.592 7.913 1.00 0.00 O ATOM 47 CB ASP A 3 5.482 3.844 8.095 1.00 0.00 C ATOM 48 CG ASP A 3 6.831 4.554 8.218 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.646 4.450 7.264 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.064 5.207 9.269 1.00 0.00 O ATOM 0 H ASP A 3 3.786 6.065 7.645 1.00 0.00 H new ATOM 0 HA ASP A 3 5.276 4.034 6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.904 3.990 9.008 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.639 2.771 7.986 1.00 0.00 H new ATOM 55 N GLY A 4 2.701 3.121 6.212 1.00 0.00 N ATOM 56 CA GLY A 4 1.357 2.709 6.442 1.00 0.00 C ATOM 57 C GLY A 4 1.272 1.478 5.643 1.00 0.00 C ATOM 58 O GLY A 4 2.257 1.090 5.008 1.00 0.00 O ATOM 0 H GLY A 4 3.159 2.706 5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.162 2.524 7.498 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.638 3.459 6.112 1.00 0.00 H new ATOM 62 N TYR A 5 0.060 0.900 5.586 1.00 0.00 N ATOM 63 CA TYR A 5 -0.304 -0.083 4.612 1.00 0.00 C ATOM 64 C TYR A 5 -0.509 0.698 3.346 1.00 0.00 C ATOM 65 O TYR A 5 -1.143 1.750 3.372 1.00 0.00 O ATOM 66 CB TYR A 5 -1.627 -0.788 4.969 1.00 0.00 C ATOM 67 CG TYR A 5 -1.440 -1.710 6.133 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.799 -2.948 5.961 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.927 -1.355 7.407 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.658 -3.819 7.046 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.792 -2.234 8.487 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.166 -3.470 8.304 1.00 0.00 C ATOM 73 OH TYR A 5 -1.096 -4.392 9.368 1.00 0.00 O ATOM 0 H TYR A 5 -0.692 1.123 6.238 1.00 0.00 H new ATOM 0 HA TYR A 5 0.460 -0.857 4.541 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.388 -0.045 5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.989 -1.350 4.108 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.415 -3.227 4.991 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.407 -0.398 7.550 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.155 -4.765 6.913 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.171 -1.958 9.460 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.200 -5.302 9.020 1.00 0.00 H new ATOM 83 N ILE A 6 0.055 0.234 2.218 1.00 0.00 N ATOM 84 CA ILE A 6 0.000 0.953 0.980 1.00 0.00 C ATOM 85 C ILE A 6 -1.252 0.467 0.316 1.00 0.00 C ATOM 86 O ILE A 6 -1.599 -0.731 0.382 1.00 0.00 O ATOM 87 CB ILE A 6 1.245 0.891 0.085 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.130 1.865 -1.118 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.560 -0.555 -0.338 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.392 1.987 -1.974 1.00 0.00 C ATOM 0 H ILE A 6 0.557 -0.652 2.162 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.017 2.024 1.181 1.00 0.00 H new ATOM 0 HB ILE A 6 2.099 1.232 0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.308 1.537 -1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.867 2.854 -0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.447 -0.564 -0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.741 -1.162 0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.715 -0.964 -0.892 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.213 2.689 -2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.216 2.348 -1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.648 1.011 -2.386 1.00 0.00 H new ATOM 102 N ALA A 7 -1.952 1.468 -0.261 1.00 0.00 N ATOM 103 CA ALA A 7 -3.199 1.365 -0.944 1.00 0.00 C ATOM 104 C ALA A 7 -2.893 1.381 -2.396 1.00 0.00 C ATOM 105 O ALA A 7 -1.863 0.882 -2.830 1.00 0.00 O ATOM 106 CB ALA A 7 -4.156 2.535 -0.640 1.00 0.00 C ATOM 0 H ALA A 7 -1.609 2.428 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.698 0.453 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.086 2.396 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.368 2.564 0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.691 3.473 -0.943 1.00 0.00 H new ATOM 112 N GLN A 8 -3.793 2.004 -3.167 1.00 0.00 N ATOM 113 CA GLN A 8 -3.572 2.435 -4.503 1.00 0.00 C ATOM 114 C GLN A 8 -4.060 3.824 -4.232 1.00 0.00 C ATOM 115 O GLN A 8 -4.955 3.936 -3.384 1.00 0.00 O ATOM 116 CB GLN A 8 -4.447 1.688 -5.528 1.00 0.00 C ATOM 117 CG GLN A 8 -4.102 0.189 -5.548 1.00 0.00 C ATOM 118 CD GLN A 8 -5.145 -0.576 -6.353 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.098 -0.579 -7.587 1.00 0.00 O ATOM 120 NE2 GLN A 8 -6.096 -1.247 -5.641 1.00 0.00 N ATOM 0 H GLN A 8 -4.733 2.219 -2.835 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.580 2.303 -4.934 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.500 1.821 -5.280 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.297 2.114 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.114 0.041 -5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.062 -0.197 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.090 -1.212 -4.622 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.813 -1.784 -6.128 1.00 0.00 H new ATOM 129 N PRO A 9 -3.492 4.873 -4.804 1.00 0.00 N ATOM 130 CA PRO A 9 -3.278 6.135 -4.100 1.00 0.00 C ATOM 131 C PRO A 9 -4.490 7.028 -4.075 1.00 0.00 C ATOM 132 O PRO A 9 -4.327 8.242 -3.974 1.00 0.00 O ATOM 133 CB PRO A 9 -2.138 6.797 -4.895 1.00 0.00 C ATOM 134 CG PRO A 9 -2.263 6.216 -6.306 1.00 0.00 C ATOM 135 CD PRO A 9 -2.670 4.775 -6.014 1.00 0.00 C ATOM 0 HA PRO A 9 -3.052 5.964 -3.047 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.238 7.882 -4.903 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.166 6.570 -4.458 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.012 6.740 -6.899 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.324 6.272 -6.856 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.231 4.344 -6.843 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.799 4.140 -5.854 1.00 0.00 H new ATOM 143 N GLU A 10 -5.701 6.456 -4.147 1.00 0.00 N ATOM 144 CA GLU A 10 -6.946 7.164 -4.173 1.00 0.00 C ATOM 145 C GLU A 10 -7.467 6.958 -2.787 1.00 0.00 C ATOM 146 O GLU A 10 -7.327 7.810 -1.916 1.00 0.00 O ATOM 147 CB GLU A 10 -7.907 6.648 -5.275 1.00 0.00 C ATOM 148 CG GLU A 10 -7.310 6.704 -6.700 1.00 0.00 C ATOM 149 CD GLU A 10 -6.410 5.506 -7.025 1.00 0.00 C ATOM 150 OE1 GLU A 10 -6.484 4.473 -6.308 1.00 0.00 O ATOM 151 OE2 GLU A 10 -5.638 5.618 -8.015 1.00 0.00 O ATOM 0 H GLU A 10 -5.822 5.444 -4.190 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.838 8.218 -4.429 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.186 5.619 -5.048 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.823 7.239 -5.251 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.122 6.748 -7.426 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.734 7.623 -6.810 1.00 0.00 H new ATOM 158 N ASN A 11 -8.028 5.772 -2.534 1.00 0.00 N ATOM 159 CA ASN A 11 -8.155 5.165 -1.251 1.00 0.00 C ATOM 160 C ASN A 11 -8.377 3.821 -1.838 1.00 0.00 C ATOM 161 O ASN A 11 -9.001 3.758 -2.902 1.00 0.00 O ATOM 162 CB ASN A 11 -9.398 5.536 -0.407 1.00 0.00 C ATOM 163 CG ASN A 11 -9.348 4.793 0.932 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.307 4.252 1.328 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.486 4.829 1.685 1.00 0.00 N ATOM 0 H ASN A 11 -8.421 5.195 -3.277 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.350 5.389 -0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.427 6.612 -0.237 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.308 5.274 -0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.499 4.400 2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.323 5.285 1.322 1.00 0.00 H new ATOM 172 N CYS A 12 -7.850 2.768 -1.211 1.00 0.00 N ATOM 173 CA CYS A 12 -7.993 1.415 -1.670 1.00 0.00 C ATOM 174 C CYS A 12 -7.158 0.679 -0.686 1.00 0.00 C ATOM 175 O CYS A 12 -6.764 1.251 0.327 1.00 0.00 O ATOM 176 CB CYS A 12 -7.489 1.162 -3.129 1.00 0.00 C ATOM 177 SG CYS A 12 -8.803 1.110 -4.379 1.00 0.00 S ATOM 0 H CYS A 12 -7.303 2.850 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.039 1.112 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.781 1.946 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.944 0.218 -3.153 1.00 0.00 H new ATOM 182 N VAL A 13 -6.846 -0.594 -0.981 1.00 0.00 N ATOM 183 CA VAL A 13 -5.722 -1.285 -0.444 1.00 0.00 C ATOM 184 C VAL A 13 -5.025 -1.627 -1.722 1.00 0.00 C ATOM 185 O VAL A 13 -5.659 -1.620 -2.781 1.00 0.00 O ATOM 186 CB VAL A 13 -6.037 -2.549 0.334 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.406 -2.152 1.774 1.00 0.00 C ATOM 188 CG2 VAL A 13 -7.124 -3.378 -0.377 1.00 0.00 C ATOM 0 H VAL A 13 -7.401 -1.163 -1.620 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.178 -0.694 0.293 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.166 -3.202 0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.636 -3.048 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.567 -1.630 2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.277 -1.496 1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.331 -4.279 0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.035 -2.785 -0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.776 -3.657 -1.372 1.00 0.00 H new ATOM 198 N TYR A 14 -3.713 -1.942 -1.665 1.00 0.00 N ATOM 199 CA TYR A 14 -3.071 -2.659 -2.739 1.00 0.00 C ATOM 200 C TYR A 14 -3.388 -4.107 -2.478 1.00 0.00 C ATOM 201 O TYR A 14 -4.209 -4.435 -1.626 1.00 0.00 O ATOM 202 CB TYR A 14 -1.531 -2.406 -2.878 1.00 0.00 C ATOM 203 CG TYR A 14 -1.108 -1.949 -4.262 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.659 -2.520 -5.427 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.135 -0.942 -4.412 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.302 -2.054 -6.698 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.221 -0.468 -5.681 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.375 -1.012 -6.826 1.00 0.00 C ATOM 209 OH TYR A 14 -0.054 -0.502 -8.101 1.00 0.00 O ATOM 0 H TYR A 14 -3.100 -1.705 -0.885 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.450 -2.308 -3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.228 -1.654 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.998 -3.324 -2.630 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.368 -3.330 -5.338 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.343 -0.529 -3.536 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.741 -2.498 -7.579 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.956 0.318 -5.777 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.422 0.401 -8.194 1.00 0.00 H new ATOM 219 N HIS A 15 -2.737 -5.031 -3.185 1.00 0.00 N ATOM 220 CA HIS A 15 -2.785 -6.411 -2.846 1.00 0.00 C ATOM 221 C HIS A 15 -1.327 -6.640 -3.000 1.00 0.00 C ATOM 222 O HIS A 15 -0.597 -5.701 -3.339 1.00 0.00 O ATOM 223 CB HIS A 15 -3.643 -7.288 -3.782 1.00 0.00 C ATOM 224 CG HIS A 15 -5.116 -7.053 -3.553 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.771 -6.679 -2.428 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -6.065 -7.249 -4.522 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -7.106 -6.638 -2.727 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -7.256 -6.985 -3.997 1.00 0.00 N flip ATOM 0 H HIS A 15 -2.168 -4.821 -4.005 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.248 -6.660 -1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.394 -7.068 -4.820 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.410 -8.339 -3.614 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -5.347 -6.467 -1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.877 -7.564 -5.538 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.900 -6.369 -2.046 1.00 0.00 H new ATOM 237 N CYS A 16 -0.865 -7.855 -2.726 1.00 0.00 N ATOM 238 CA CYS A 16 0.513 -8.154 -2.596 1.00 0.00 C ATOM 239 C CYS A 16 0.396 -9.588 -2.944 1.00 0.00 C ATOM 240 O CYS A 16 -0.725 -10.097 -3.032 1.00 0.00 O ATOM 241 CB CYS A 16 1.001 -7.971 -1.137 1.00 0.00 C ATOM 242 SG CYS A 16 2.792 -8.125 -0.894 1.00 0.00 S ATOM 0 H CYS A 16 -1.472 -8.663 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 16 1.210 -7.550 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.687 -6.988 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.501 -8.708 -0.509 1.00 0.00 H new ATOM 247 N PHE A 17 1.523 -10.271 -3.166 1.00 0.00 N ATOM 248 CA PHE A 17 1.525 -11.656 -3.481 1.00 0.00 C ATOM 249 C PHE A 17 2.463 -12.128 -2.426 1.00 0.00 C ATOM 250 O PHE A 17 3.582 -11.606 -2.425 1.00 0.00 O ATOM 251 CB PHE A 17 2.131 -11.914 -4.879 1.00 0.00 C ATOM 252 CG PHE A 17 1.297 -11.230 -5.941 1.00 0.00 C ATOM 253 CD1 PHE A 17 -0.096 -11.432 -6.027 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.899 -10.334 -6.844 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.861 -10.763 -6.990 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.137 -9.668 -7.811 1.00 0.00 C ATOM 257 CZ PHE A 17 -0.244 -9.882 -7.885 1.00 0.00 C ATOM 0 H PHE A 17 2.452 -9.853 -3.126 1.00 0.00 H new ATOM 0 HA PHE A 17 0.543 -12.128 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.155 -11.542 -4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.174 -12.986 -5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.579 -12.112 -5.341 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.963 -10.158 -6.790 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.927 -10.927 -7.042 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.615 -8.988 -8.501 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.832 -9.368 -8.631 1.00 0.00 H new ATOM 267 N PRO A 18 2.101 -13.030 -1.508 1.00 0.00 N ATOM 268 CA PRO A 18 2.996 -13.475 -0.453 1.00 0.00 C ATOM 269 C PRO A 18 4.292 -14.018 -0.992 1.00 0.00 C ATOM 270 O PRO A 18 4.289 -14.699 -2.014 1.00 0.00 O ATOM 271 CB PRO A 18 2.170 -14.529 0.278 1.00 0.00 C ATOM 272 CG PRO A 18 0.765 -13.914 0.277 1.00 0.00 C ATOM 273 CD PRO A 18 0.706 -13.170 -1.067 1.00 0.00 C ATOM 0 HA PRO A 18 3.317 -12.666 0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.192 -15.490 -0.236 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.536 -14.701 1.290 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.009 -14.678 0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.622 -13.236 1.119 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.119 -13.727 -1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.232 -12.195 -0.954 1.00 0.00 H new ATOM 281 N GLY A 19 5.410 -13.610 -0.367 1.00 0.00 N ATOM 282 CA GLY A 19 6.707 -13.644 -0.986 1.00 0.00 C ATOM 283 C GLY A 19 7.109 -12.206 -1.062 1.00 0.00 C ATOM 284 O GLY A 19 8.234 -11.855 -0.723 1.00 0.00 O ATOM 0 H GLY A 19 5.418 -13.249 0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.416 -14.226 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.665 -14.100 -1.975 1.00 0.00 H new ATOM 288 N SER A 20 6.146 -11.343 -1.468 1.00 0.00 N ATOM 289 CA SER A 20 6.219 -9.901 -1.556 1.00 0.00 C ATOM 290 C SER A 20 6.875 -9.483 -2.834 1.00 0.00 C ATOM 291 O SER A 20 7.390 -8.372 -2.944 1.00 0.00 O ATOM 292 CB SER A 20 6.858 -9.177 -0.348 1.00 0.00 C ATOM 293 OG SER A 20 6.326 -9.690 0.872 1.00 0.00 O ATOM 0 H SER A 20 5.232 -11.686 -1.762 1.00 0.00 H new ATOM 0 HA SER A 20 5.178 -9.577 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.940 -9.310 -0.366 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.667 -8.106 -0.414 1.00 0.00 H new ATOM 0 HG SER A 20 5.379 -9.911 0.749 1.00 0.00 H new ATOM 299 N SER A 21 6.826 -10.367 -3.852 1.00 0.00 N ATOM 300 CA SER A 21 7.559 -10.299 -5.090 1.00 0.00 C ATOM 301 C SER A 21 7.193 -9.066 -5.865 1.00 0.00 C ATOM 302 O SER A 21 8.023 -8.194 -6.118 1.00 0.00 O ATOM 303 CB SER A 21 7.243 -11.572 -5.923 1.00 0.00 C ATOM 304 OG SER A 21 5.921 -12.046 -5.640 1.00 0.00 O ATOM 0 H SER A 21 6.229 -11.193 -3.808 1.00 0.00 H new ATOM 0 HA SER A 21 8.626 -10.248 -4.875 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.335 -11.349 -6.986 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.971 -12.351 -5.696 1.00 0.00 H new ATOM 0 HG SER A 21 5.739 -12.847 -6.175 1.00 0.00 H new ATOM 310 N GLY A 22 5.900 -8.972 -6.232 1.00 0.00 N ATOM 311 CA GLY A 22 5.395 -7.904 -7.061 1.00 0.00 C ATOM 312 C GLY A 22 5.411 -6.598 -6.328 1.00 0.00 C ATOM 313 O GLY A 22 5.623 -5.544 -6.932 1.00 0.00 O ATOM 0 H GLY A 22 5.188 -9.646 -5.951 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.999 -7.825 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.378 -8.135 -7.377 1.00 0.00 H new ATOM 317 N CYS A 23 5.209 -6.644 -4.989 1.00 0.00 N ATOM 318 CA CYS A 23 5.066 -5.443 -4.205 1.00 0.00 C ATOM 319 C CYS A 23 6.414 -4.830 -3.951 1.00 0.00 C ATOM 320 O CYS A 23 6.492 -3.632 -3.713 1.00 0.00 O ATOM 321 CB CYS A 23 4.294 -5.605 -2.872 1.00 0.00 C ATOM 322 SG CYS A 23 3.785 -3.991 -2.177 1.00 0.00 S ATOM 0 H CYS A 23 5.145 -7.509 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 23 4.445 -4.783 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.412 -6.224 -3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.921 -6.129 -2.151 1.00 0.00 H new ATOM 327 N ASP A 24 7.524 -5.596 -4.045 1.00 0.00 N ATOM 328 CA ASP A 24 8.864 -5.048 -3.952 1.00 0.00 C ATOM 329 C ASP A 24 9.074 -4.039 -5.064 1.00 0.00 C ATOM 330 O ASP A 24 9.495 -2.906 -4.832 1.00 0.00 O ATOM 331 CB ASP A 24 9.932 -6.174 -4.006 1.00 0.00 C ATOM 332 CG ASP A 24 11.347 -5.657 -3.725 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.542 -4.998 -2.668 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.252 -5.924 -4.562 1.00 0.00 O ATOM 0 H ASP A 24 7.499 -6.606 -4.187 1.00 0.00 H new ATOM 0 HA ASP A 24 8.976 -4.544 -2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.679 -6.945 -3.278 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.909 -6.644 -4.989 1.00 0.00 H new ATOM 339 N THR A 25 8.693 -4.409 -6.301 1.00 0.00 N ATOM 340 CA THR A 25 8.659 -3.493 -7.412 1.00 0.00 C ATOM 341 C THR A 25 7.664 -2.364 -7.205 1.00 0.00 C ATOM 342 O THR A 25 8.018 -1.200 -7.391 1.00 0.00 O ATOM 343 CB THR A 25 8.371 -4.214 -8.718 1.00 0.00 C ATOM 344 OG1 THR A 25 7.754 -5.483 -8.488 1.00 0.00 O ATOM 345 CG2 THR A 25 9.717 -4.476 -9.425 1.00 0.00 C ATOM 0 H THR A 25 8.403 -5.358 -6.539 1.00 0.00 H new ATOM 0 HA THR A 25 9.653 -3.049 -7.470 1.00 0.00 H new ATOM 0 HB THR A 25 7.701 -3.595 -9.315 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.833 -5.348 -8.181 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.538 -4.994 -10.367 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.216 -3.527 -9.621 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.349 -5.093 -8.786 1.00 0.00 H new ATOM 353 N LEU A 26 6.400 -2.669 -6.813 1.00 0.00 N ATOM 354 CA LEU A 26 5.349 -1.672 -6.716 1.00 0.00 C ATOM 355 C LEU A 26 5.661 -0.639 -5.668 1.00 0.00 C ATOM 356 O LEU A 26 5.500 0.562 -5.876 1.00 0.00 O ATOM 357 CB LEU A 26 3.967 -2.258 -6.361 1.00 0.00 C ATOM 358 CG LEU A 26 3.358 -3.141 -7.469 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.175 -3.951 -6.908 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.965 -2.313 -8.711 1.00 0.00 C ATOM 0 H LEU A 26 6.101 -3.611 -6.561 1.00 0.00 H new ATOM 0 HA LEU A 26 5.308 -1.232 -7.712 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.057 -2.848 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.281 -1.439 -6.145 1.00 0.00 H new ATOM 0 HG LEU A 26 4.118 -3.846 -7.806 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.752 -4.571 -7.698 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.523 -4.587 -6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.412 -3.269 -6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.540 -2.972 -9.468 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.228 -1.561 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.849 -1.820 -9.114 1.00 0.00 H new ATOM 372 N CYS A 27 6.137 -1.098 -4.494 1.00 0.00 N ATOM 373 CA CYS A 27 6.502 -0.242 -3.391 1.00 0.00 C ATOM 374 C CYS A 27 7.592 0.698 -3.823 1.00 0.00 C ATOM 375 O CYS A 27 7.507 1.888 -3.532 1.00 0.00 O ATOM 376 CB CYS A 27 6.937 -1.019 -2.118 1.00 0.00 C ATOM 377 SG CYS A 27 7.019 -0.002 -0.617 1.00 0.00 S ATOM 0 H CYS A 27 6.274 -2.090 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 27 5.607 0.315 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.239 -1.839 -1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.916 -1.465 -2.295 1.00 0.00 H new ATOM 382 N LYS A 28 8.614 0.224 -4.579 1.00 0.00 N ATOM 383 CA LYS A 28 9.690 1.112 -4.962 1.00 0.00 C ATOM 384 C LYS A 28 9.291 2.079 -6.044 1.00 0.00 C ATOM 385 O LYS A 28 9.737 3.223 -6.007 1.00 0.00 O ATOM 386 CB LYS A 28 11.006 0.418 -5.361 1.00 0.00 C ATOM 387 CG LYS A 28 11.684 -0.248 -4.151 1.00 0.00 C ATOM 388 CD LYS A 28 13.191 -0.498 -4.346 1.00 0.00 C ATOM 389 CE LYS A 28 13.537 -1.524 -5.433 1.00 0.00 C ATOM 390 NZ LYS A 28 12.990 -2.859 -5.101 1.00 0.00 N ATOM 0 H LYS A 28 8.698 -0.735 -4.915 1.00 0.00 H new ATOM 0 HA LYS A 28 9.890 1.657 -4.040 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.805 -0.333 -6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.684 1.148 -5.802 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.540 0.381 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.191 -1.198 -3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.673 0.448 -4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.615 -0.835 -3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.137 -1.192 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.619 -1.589 -5.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.351 -3.560 -5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.283 -3.125 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.952 -2.831 -5.151 1.00 0.00 H new ATOM 404 N GLU A 29 8.426 1.694 -7.017 1.00 0.00 N ATOM 405 CA GLU A 29 8.019 2.641 -8.045 1.00 0.00 C ATOM 406 C GLU A 29 7.108 3.711 -7.485 1.00 0.00 C ATOM 407 O GLU A 29 7.044 4.815 -8.023 1.00 0.00 O ATOM 408 CB GLU A 29 7.361 2.025 -9.308 1.00 0.00 C ATOM 409 CG GLU A 29 6.054 1.259 -9.057 1.00 0.00 C ATOM 410 CD GLU A 29 5.445 0.808 -10.381 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.903 -0.233 -10.923 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.507 1.496 -10.863 1.00 0.00 O ATOM 0 H GLU A 29 8.017 0.763 -7.098 1.00 0.00 H new ATOM 0 HA GLU A 29 8.964 3.071 -8.377 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.163 2.825 -10.022 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.075 1.349 -9.777 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.247 0.393 -8.424 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.349 1.894 -8.522 1.00 0.00 H new ATOM 419 N LYS A 30 6.397 3.416 -6.370 1.00 0.00 N ATOM 420 CA LYS A 30 5.592 4.393 -5.668 1.00 0.00 C ATOM 421 C LYS A 30 6.448 5.168 -4.698 1.00 0.00 C ATOM 422 O LYS A 30 6.036 6.215 -4.202 1.00 0.00 O ATOM 423 CB LYS A 30 4.419 3.761 -4.884 1.00 0.00 C ATOM 424 CG LYS A 30 3.385 3.038 -5.772 1.00 0.00 C ATOM 425 CD LYS A 30 2.620 3.952 -6.747 1.00 0.00 C ATOM 426 CE LYS A 30 1.471 3.240 -7.476 1.00 0.00 C ATOM 427 NZ LYS A 30 1.967 2.085 -8.259 1.00 0.00 N ATOM 0 H LYS A 30 6.379 2.488 -5.947 1.00 0.00 H new ATOM 0 HA LYS A 30 5.173 5.047 -6.432 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.820 3.051 -4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.912 4.542 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.897 2.266 -6.346 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.665 2.533 -5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.219 4.803 -6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.318 4.349 -7.484 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.732 2.900 -6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.967 3.943 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.188 1.686 -8.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.727 2.398 -8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.335 1.359 -7.612 1.00 0.00 H new ATOM 441 N GLY A 31 7.675 4.683 -4.424 1.00 0.00 N ATOM 442 CA GLY A 31 8.690 5.448 -3.747 1.00 0.00 C ATOM 443 C GLY A 31 8.775 5.091 -2.301 1.00 0.00 C ATOM 444 O GLY A 31 9.092 5.952 -1.486 1.00 0.00 O ATOM 0 H GLY A 31 7.972 3.740 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.655 5.274 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.472 6.511 -3.847 1.00 0.00 H new ATOM 448 N GLY A 32 8.495 3.821 -1.938 1.00 0.00 N ATOM 449 CA GLY A 32 8.657 3.325 -0.596 1.00 0.00 C ATOM 450 C GLY A 32 9.865 2.458 -0.639 1.00 0.00 C ATOM 451 O GLY A 32 10.077 1.710 -1.595 1.00 0.00 O ATOM 0 H GLY A 32 8.147 3.120 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.786 4.143 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.780 2.762 -0.277 1.00 0.00 H new ATOM 455 N THR A 33 10.722 2.557 0.395 1.00 0.00 N ATOM 456 CA THR A 33 12.070 2.055 0.337 1.00 0.00 C ATOM 457 C THR A 33 12.157 0.727 1.042 1.00 0.00 C ATOM 458 O THR A 33 13.235 0.146 1.190 1.00 0.00 O ATOM 459 CB THR A 33 13.026 3.053 0.964 1.00 0.00 C ATOM 460 OG1 THR A 33 12.531 3.505 2.220 1.00 0.00 O ATOM 461 CG2 THR A 33 13.142 4.268 0.020 1.00 0.00 C ATOM 0 H THR A 33 10.480 2.991 1.286 1.00 0.00 H new ATOM 0 HA THR A 33 12.352 1.914 -0.707 1.00 0.00 H new ATOM 0 HB THR A 33 13.993 2.574 1.117 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.162 4.146 2.609 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.825 5.000 0.451 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.523 3.942 -0.948 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.160 4.722 -0.111 1.00 0.00 H new ATOM 469 N SER A 34 11.023 0.208 1.539 1.00 0.00 N ATOM 470 CA SER A 34 10.947 -1.140 2.010 1.00 0.00 C ATOM 471 C SER A 34 9.477 -1.330 1.951 1.00 0.00 C ATOM 472 O SER A 34 8.760 -0.332 2.063 1.00 0.00 O ATOM 473 CB SER A 34 11.414 -1.344 3.468 1.00 0.00 C ATOM 474 OG SER A 34 12.726 -0.815 3.649 1.00 0.00 O ATOM 0 H SER A 34 10.149 0.728 1.616 1.00 0.00 H new ATOM 0 HA SER A 34 11.579 -1.819 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.720 -0.854 4.151 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.406 -2.406 3.714 1.00 0.00 H new ATOM 0 HG SER A 34 13.158 -0.705 2.776 1.00 0.00 H new ATOM 480 N GLY A 35 8.993 -2.574 1.788 1.00 0.00 N ATOM 481 CA GLY A 35 7.596 -2.853 1.756 1.00 0.00 C ATOM 482 C GLY A 35 7.628 -4.326 1.782 1.00 0.00 C ATOM 483 O GLY A 35 8.689 -4.897 1.524 1.00 0.00 O ATOM 0 H GLY A 35 9.584 -3.398 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.067 -2.433 2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.114 -2.462 0.860 1.00 0.00 H new ATOM 487 N HIS A 36 6.496 -4.961 2.133 1.00 0.00 N ATOM 488 CA HIS A 36 6.389 -6.384 2.263 1.00 0.00 C ATOM 489 C HIS A 36 4.909 -6.535 2.301 1.00 0.00 C ATOM 490 O HIS A 36 4.214 -5.520 2.403 1.00 0.00 O ATOM 491 CB HIS A 36 7.011 -6.975 3.558 1.00 0.00 C ATOM 492 CG HIS A 36 6.630 -6.274 4.845 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.486 -6.544 5.551 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.306 -5.327 5.538 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.477 -5.791 6.641 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.569 -5.040 6.654 1.00 0.00 N ATOM 0 H HIS A 36 5.625 -4.469 2.333 1.00 0.00 H new ATOM 0 HA HIS A 36 6.924 -6.910 1.472 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.718 -8.022 3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.096 -6.954 3.461 1.00 0.00 H new ATOM 0 HD1 HIS A 36 4.764 -7.212 5.282 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.250 -4.882 5.261 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.705 -5.789 7.396 1.00 0.00 H new ATOM 505 N CYS A 37 4.374 -7.773 2.230 1.00 0.00 N ATOM 506 CA CYS A 37 2.945 -7.991 2.308 1.00 0.00 C ATOM 507 C CYS A 37 2.544 -7.877 3.740 1.00 0.00 C ATOM 508 O CYS A 37 3.312 -8.237 4.628 1.00 0.00 O ATOM 509 CB CYS A 37 2.478 -9.397 1.862 1.00 0.00 C ATOM 510 SG CYS A 37 2.973 -9.832 0.176 1.00 0.00 S ATOM 0 H CYS A 37 4.924 -8.625 2.119 1.00 0.00 H new ATOM 0 HA CYS A 37 2.496 -7.255 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.881 -10.139 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.392 -9.449 1.936 1.00 0.00 H new ATOM 515 N GLY A 38 1.325 -7.390 4.010 1.00 0.00 N ATOM 516 CA GLY A 38 0.860 -7.249 5.348 1.00 0.00 C ATOM 517 C GLY A 38 -0.579 -7.090 5.063 1.00 0.00 C ATOM 518 O GLY A 38 -0.945 -7.001 3.889 1.00 0.00 O ATOM 0 H GLY A 38 0.659 -7.093 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.075 -8.121 5.965 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.289 -6.385 5.856 1.00 0.00 H new ATOM 522 N PHE A 39 -1.408 -7.060 6.114 1.00 0.00 N ATOM 523 CA PHE A 39 -2.816 -6.877 6.042 1.00 0.00 C ATOM 524 C PHE A 39 -3.048 -6.662 7.509 1.00 0.00 C ATOM 525 O PHE A 39 -2.063 -6.505 8.238 1.00 0.00 O ATOM 526 CB PHE A 39 -3.585 -8.106 5.477 1.00 0.00 C ATOM 527 CG PHE A 39 -5.071 -7.878 5.331 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.595 -6.767 4.643 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.960 -8.770 5.951 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.981 -6.599 4.528 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.341 -8.580 5.875 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.850 -7.509 5.140 1.00 0.00 C ATOM 0 H PHE A 39 -1.074 -7.170 7.071 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.162 -6.092 5.369 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.169 -8.368 4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.420 -8.960 6.134 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.926 -6.042 4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.569 -9.617 6.496 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.379 -5.767 3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.011 -9.258 6.382 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.918 -7.382 5.043 1.00 0.00 H new ATOM 542 N LYS A 40 -4.334 -6.663 7.919 1.00 0.00 N ATOM 543 CA LYS A 40 -4.942 -6.211 9.154 1.00 0.00 C ATOM 544 C LYS A 40 -5.428 -4.852 8.774 1.00 0.00 C ATOM 545 O LYS A 40 -4.991 -3.829 9.297 1.00 0.00 O ATOM 546 CB LYS A 40 -4.140 -6.199 10.486 1.00 0.00 C ATOM 547 CG LYS A 40 -4.102 -7.559 11.213 1.00 0.00 C ATOM 548 CD LYS A 40 -3.483 -8.721 10.422 1.00 0.00 C ATOM 549 CE LYS A 40 -3.514 -10.030 11.218 1.00 0.00 C ATOM 550 NZ LYS A 40 -2.874 -11.131 10.466 1.00 0.00 N ATOM 0 H LYS A 40 -5.051 -7.034 7.296 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.684 -6.949 9.459 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.118 -5.882 10.279 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.576 -5.455 11.153 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.544 -7.438 12.142 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.121 -7.832 11.487 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.024 -8.852 9.485 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.453 -8.477 10.163 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.002 -9.891 12.170 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.546 -10.295 11.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.910 -12.004 11.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.379 -11.278 9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.882 -10.887 10.270 1.00 0.00 H new ATOM 564 N VAL A 41 -6.336 -4.849 7.780 1.00 0.00 N ATOM 565 CA VAL A 41 -6.944 -3.712 7.175 1.00 0.00 C ATOM 566 C VAL A 41 -8.299 -4.326 6.983 1.00 0.00 C ATOM 567 O VAL A 41 -8.452 -5.524 7.227 1.00 0.00 O ATOM 568 CB VAL A 41 -6.288 -3.309 5.851 1.00 0.00 C ATOM 569 CG1 VAL A 41 -6.813 -1.959 5.335 1.00 0.00 C ATOM 570 CG2 VAL A 41 -4.760 -3.247 6.054 1.00 0.00 C ATOM 0 H VAL A 41 -6.670 -5.721 7.368 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.896 -2.779 7.736 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.540 -4.056 5.098 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.321 -1.713 4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.889 -2.024 5.175 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.602 -1.182 6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.280 -2.961 5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.525 -2.511 6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.394 -4.226 6.365 1.00 0.00 H new ATOM 580 N GLY A 42 -9.304 -3.546 6.548 1.00 0.00 N ATOM 581 CA GLY A 42 -10.619 -4.043 6.264 1.00 0.00 C ATOM 582 C GLY A 42 -10.763 -3.883 4.794 1.00 0.00 C ATOM 583 O GLY A 42 -11.198 -2.831 4.337 1.00 0.00 O ATOM 0 H GLY A 42 -9.202 -2.544 6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.723 -5.086 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.382 -3.480 6.802 1.00 0.00 H new ATOM 587 N HIS A 43 -10.358 -4.923 4.041 1.00 0.00 N ATOM 588 CA HIS A 43 -10.533 -5.059 2.620 1.00 0.00 C ATOM 589 C HIS A 43 -10.065 -6.478 2.449 1.00 0.00 C ATOM 590 O HIS A 43 -10.504 -7.323 3.222 1.00 0.00 O ATOM 591 CB HIS A 43 -9.758 -4.064 1.724 1.00 0.00 C ATOM 592 CG HIS A 43 -10.385 -2.692 1.643 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.652 -1.538 1.713 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.670 -2.324 1.410 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.462 -0.506 1.535 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.694 -0.956 1.347 1.00 0.00 N ATOM 0 H HIS A 43 -9.876 -5.724 4.450 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.550 -4.835 2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.741 -3.965 2.104 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.684 -4.478 0.718 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.516 -2.986 1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.167 0.533 1.542 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -12.520 -0.381 1.183 1.00 0.00 H new ATOM 605 N GLY A 44 -9.179 -6.806 1.474 1.00 0.00 N ATOM 606 CA GLY A 44 -8.874 -8.192 1.159 1.00 0.00 C ATOM 607 C GLY A 44 -7.486 -8.595 1.544 1.00 0.00 C ATOM 608 O GLY A 44 -7.261 -9.710 2.008 1.00 0.00 O ATOM 0 H GLY A 44 -8.676 -6.123 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.587 -8.839 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.008 -8.352 0.089 1.00 0.00 H new ATOM 612 N LEU A 45 -6.506 -7.710 1.306 1.00 0.00 N ATOM 613 CA LEU A 45 -5.101 -7.945 1.473 1.00 0.00 C ATOM 614 C LEU A 45 -4.697 -6.501 1.402 1.00 0.00 C ATOM 615 O LEU A 45 -5.587 -5.664 1.222 1.00 0.00 O ATOM 616 CB LEU A 45 -4.515 -8.834 0.343 1.00 0.00 C ATOM 617 CG LEU A 45 -3.005 -9.178 0.359 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.467 -9.624 1.729 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.703 -10.273 -0.682 1.00 0.00 C ATOM 0 H LEU A 45 -6.705 -6.766 0.975 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.771 -8.493 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.066 -9.775 0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.730 -8.342 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.492 -8.248 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.403 -9.845 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.618 -8.826 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.999 -10.518 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.639 -10.509 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.277 -11.169 -0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.979 -9.917 -1.675 1.00 0.00 H new ATOM 631 N ALA A 46 -3.414 -6.141 1.562 1.00 0.00 N ATOM 632 CA ALA A 46 -2.986 -4.786 1.404 1.00 0.00 C ATOM 633 C ALA A 46 -1.552 -5.043 1.157 1.00 0.00 C ATOM 634 O ALA A 46 -1.171 -6.215 1.074 1.00 0.00 O ATOM 635 CB ALA A 46 -3.184 -3.878 2.630 1.00 0.00 C ATOM 0 H ALA A 46 -2.667 -6.792 1.803 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.544 -4.240 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.826 -2.874 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.243 -3.836 2.885 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.623 -4.279 3.474 1.00 0.00 H new ATOM 641 N CYS A 47 -0.710 -3.997 1.049 1.00 0.00 N ATOM 642 CA CYS A 47 0.708 -4.274 1.077 1.00 0.00 C ATOM 643 C CYS A 47 1.144 -3.282 2.102 1.00 0.00 C ATOM 644 O CYS A 47 0.360 -2.391 2.412 1.00 0.00 O ATOM 645 CB CYS A 47 1.389 -4.096 -0.309 1.00 0.00 C ATOM 646 SG CYS A 47 3.181 -4.409 -0.302 1.00 0.00 S ATOM 0 H CYS A 47 -0.978 -3.018 0.948 1.00 0.00 H new ATOM 0 HA CYS A 47 0.974 -5.304 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.916 -4.770 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.210 -3.080 -0.662 1.00 0.00 H new ATOM 651 N TRP A 48 2.361 -3.400 2.674 1.00 0.00 N ATOM 652 CA TRP A 48 2.894 -2.457 3.626 1.00 0.00 C ATOM 653 C TRP A 48 4.034 -1.797 2.895 1.00 0.00 C ATOM 654 O TRP A 48 4.620 -2.427 2.016 1.00 0.00 O ATOM 655 CB TRP A 48 3.376 -3.175 4.923 1.00 0.00 C ATOM 656 CG TRP A 48 4.147 -2.316 5.916 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.484 -2.046 5.900 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.590 -1.527 6.985 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.798 -1.127 6.860 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.654 -0.780 7.538 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.296 -1.394 7.474 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.437 0.119 8.574 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.076 -0.495 8.530 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.133 0.252 9.071 1.00 0.00 C ATOM 0 H TRP A 48 2.995 -4.173 2.471 1.00 0.00 H new ATOM 0 HA TRP A 48 2.150 -1.734 3.961 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.504 -3.588 5.431 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.006 -4.017 4.635 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.195 -2.496 5.223 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.731 -0.758 7.044 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.482 -1.966 7.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.250 0.699 8.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.080 -0.377 8.931 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.939 0.939 9.882 1.00 0.00 H new ATOM 675 N CYS A 49 4.377 -0.527 3.239 1.00 0.00 N ATOM 676 CA CYS A 49 5.531 0.147 2.697 1.00 0.00 C ATOM 677 C CYS A 49 6.036 1.004 3.819 1.00 0.00 C ATOM 678 O CYS A 49 5.247 1.459 4.646 1.00 0.00 O ATOM 679 CB CYS A 49 5.221 1.092 1.514 1.00 0.00 C ATOM 680 SG CYS A 49 5.083 0.234 -0.076 1.00 0.00 S ATOM 0 H CYS A 49 3.845 0.037 3.902 1.00 0.00 H new ATOM 0 HA CYS A 49 6.227 -0.603 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.289 1.620 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.006 1.845 1.445 1.00 0.00 H new ATOM 685 N ASN A 50 7.364 1.263 3.847 1.00 0.00 N ATOM 686 CA ASN A 50 7.978 2.213 4.746 1.00 0.00 C ATOM 687 C ASN A 50 8.482 3.309 3.861 1.00 0.00 C ATOM 688 O ASN A 50 9.079 3.040 2.818 1.00 0.00 O ATOM 689 CB ASN A 50 9.247 1.719 5.513 1.00 0.00 C ATOM 690 CG ASN A 50 8.889 1.002 6.820 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.181 -0.009 6.820 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.408 1.515 7.977 1.00 0.00 N ATOM 0 H ASN A 50 8.031 0.801 3.229 1.00 0.00 H new ATOM 0 HA ASN A 50 7.227 2.463 5.496 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.816 1.044 4.874 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.892 2.570 5.732 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.213 1.060 8.869 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.990 2.352 7.948 1.00 0.00 H new ATOM 699 N ALA A 51 8.293 4.566 4.321 1.00 0.00 N ATOM 700 CA ALA A 51 8.901 5.776 3.826 1.00 0.00 C ATOM 701 C ALA A 51 8.474 6.076 2.429 1.00 0.00 C ATOM 702 O ALA A 51 9.297 6.208 1.527 1.00 0.00 O ATOM 703 CB ALA A 51 10.432 5.853 3.968 1.00 0.00 C ATOM 0 H ALA A 51 7.664 4.751 5.102 1.00 0.00 H new ATOM 0 HA ALA A 51 8.522 6.554 4.489 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.787 6.802 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.704 5.781 5.021 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.890 5.031 3.418 1.00 0.00 H new ATOM 709 N LEU A 52 7.147 6.217 2.252 1.00 0.00 N ATOM 710 CA LEU A 52 6.576 6.696 1.019 1.00 0.00 C ATOM 711 C LEU A 52 6.530 8.188 1.189 1.00 0.00 C ATOM 712 O LEU A 52 6.278 8.625 2.313 1.00 0.00 O ATOM 713 CB LEU A 52 5.117 6.239 0.776 1.00 0.00 C ATOM 714 CG LEU A 52 4.954 4.743 0.445 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.535 4.276 0.808 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.271 4.442 -1.031 1.00 0.00 C ATOM 0 H LEU A 52 6.457 5.997 2.970 1.00 0.00 H new ATOM 0 HA LEU A 52 7.169 6.321 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.527 6.466 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.699 6.825 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 52 5.675 4.187 1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.428 3.217 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.363 4.428 1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.806 4.851 0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.143 3.376 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.594 5.008 -1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.300 4.728 -1.248 1.00 0.00 H new ATOM 728 N PRO A 53 6.751 9.011 0.176 1.00 0.00 N ATOM 729 CA PRO A 53 6.661 10.451 0.307 1.00 0.00 C ATOM 730 C PRO A 53 5.213 10.864 0.422 1.00 0.00 C ATOM 731 O PRO A 53 4.315 10.046 0.230 1.00 0.00 O ATOM 732 CB PRO A 53 7.307 10.991 -0.979 1.00 0.00 C ATOM 733 CG PRO A 53 7.168 9.860 -2.007 1.00 0.00 C ATOM 734 CD PRO A 53 7.181 8.593 -1.157 1.00 0.00 C ATOM 0 HA PRO A 53 7.159 10.837 1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.806 11.897 -1.321 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.354 11.248 -0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.244 9.949 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.988 9.869 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.510 7.839 -1.567 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.177 8.151 -1.127 1.00 0.00 H new ATOM 742 N ASP A 54 4.966 12.141 0.748 1.00 0.00 N ATOM 743 CA ASP A 54 3.670 12.628 1.153 1.00 0.00 C ATOM 744 C ASP A 54 2.653 12.672 0.036 1.00 0.00 C ATOM 745 O ASP A 54 1.464 12.860 0.287 1.00 0.00 O ATOM 746 CB ASP A 54 3.782 14.068 1.690 1.00 0.00 C ATOM 747 CG ASP A 54 4.679 14.107 2.932 1.00 0.00 C ATOM 748 OD1 ASP A 54 5.925 14.208 2.763 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.128 14.032 4.064 1.00 0.00 O ATOM 0 H ASP A 54 5.684 12.865 0.732 1.00 0.00 H new ATOM 0 HA ASP A 54 3.333 11.921 1.911 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.191 14.720 0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.791 14.449 1.937 1.00 0.00 H new ATOM 754 N ASN A 55 3.087 12.510 -1.233 1.00 0.00 N ATOM 755 CA ASN A 55 2.213 12.608 -2.382 1.00 0.00 C ATOM 756 C ASN A 55 1.529 11.290 -2.631 1.00 0.00 C ATOM 757 O ASN A 55 0.647 11.201 -3.483 1.00 0.00 O ATOM 758 CB ASN A 55 2.942 13.030 -3.694 1.00 0.00 C ATOM 759 CG ASN A 55 4.058 12.039 -4.067 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.045 11.952 -3.328 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.885 11.283 -5.188 1.00 0.00 N ATOM 0 H ASN A 55 4.058 12.308 -1.471 1.00 0.00 H new ATOM 0 HA ASN A 55 1.495 13.390 -2.135 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.220 13.089 -4.509 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.366 14.027 -3.571 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.593 10.599 -5.456 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.048 11.401 -5.758 1.00 0.00 H new ATOM 768 N VAL A 56 1.946 10.223 -1.922 1.00 0.00 N ATOM 769 CA VAL A 56 1.416 8.906 -2.134 1.00 0.00 C ATOM 770 C VAL A 56 0.279 8.771 -1.166 1.00 0.00 C ATOM 771 O VAL A 56 0.413 9.121 0.002 1.00 0.00 O ATOM 772 CB VAL A 56 2.438 7.806 -1.897 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.919 6.482 -2.505 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.781 8.264 -2.507 1.00 0.00 C ATOM 0 H VAL A 56 2.658 10.273 -1.194 1.00 0.00 H new ATOM 0 HA VAL A 56 1.106 8.792 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 56 2.594 7.621 -0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.651 5.692 -2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.975 6.210 -2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.764 6.610 -3.576 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.534 7.491 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.655 8.437 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.103 9.187 -2.026 1.00 0.00 H new ATOM 784 N GLY A 57 -0.879 8.261 -1.623 1.00 0.00 N ATOM 785 CA GLY A 57 -2.019 8.079 -0.768 1.00 0.00 C ATOM 786 C GLY A 57 -1.985 6.646 -0.373 1.00 0.00 C ATOM 787 O GLY A 57 -1.495 5.795 -1.117 1.00 0.00 O ATOM 0 H GLY A 57 -1.030 7.972 -2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.964 8.729 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.945 8.322 -1.289 1.00 0.00 H new ATOM 791 N ILE A 58 -2.496 6.339 0.828 1.00 0.00 N ATOM 792 CA ILE A 58 -2.395 5.033 1.403 1.00 0.00 C ATOM 793 C ILE A 58 -3.764 4.780 1.931 1.00 0.00 C ATOM 794 O ILE A 58 -4.684 5.502 1.547 1.00 0.00 O ATOM 795 CB ILE A 58 -1.326 4.935 2.479 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.477 5.991 3.594 1.00 0.00 C ATOM 797 CG2 ILE A 58 0.056 5.022 1.796 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.589 5.666 4.794 1.00 0.00 C ATOM 0 H ILE A 58 -2.991 7.011 1.415 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.079 4.286 0.675 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.438 3.977 2.988 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.217 6.975 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.518 6.040 3.913 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.840 4.954 2.551 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.163 4.202 1.086 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.142 5.972 1.269 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.720 6.430 5.561 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.867 4.693 5.200 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.454 5.643 4.479 1.00 0.00 H new ATOM 810 N ILE A 59 -3.960 3.742 2.790 1.00 0.00 N ATOM 811 CA ILE A 59 -5.287 3.363 3.219 1.00 0.00 C ATOM 812 C ILE A 59 -5.845 4.475 4.051 1.00 0.00 C ATOM 813 O ILE A 59 -5.193 4.957 4.976 1.00 0.00 O ATOM 814 CB ILE A 59 -5.428 2.093 4.064 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.337 1.030 3.853 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.836 1.517 3.812 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.172 0.520 2.429 1.00 0.00 C ATOM 0 H ILE A 59 -3.209 3.174 3.182 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.810 3.160 2.284 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.292 2.381 5.106 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.384 1.445 4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.555 0.180 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.969 0.609 4.401 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.587 2.251 4.103 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.949 1.283 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.376 -0.224 2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.105 0.067 2.094 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.916 1.351 1.772 1.00 0.00 H new ATOM 829 N VAL A 60 -7.074 4.896 3.721 1.00 0.00 N ATOM 830 CA VAL A 60 -7.838 5.817 4.498 1.00 0.00 C ATOM 831 C VAL A 60 -8.943 4.941 5.030 1.00 0.00 C ATOM 832 O VAL A 60 -9.875 4.593 4.303 1.00 0.00 O ATOM 833 CB VAL A 60 -8.346 6.953 3.625 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.317 7.860 4.392 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.129 7.724 3.069 1.00 0.00 C ATOM 0 H VAL A 60 -7.556 4.583 2.879 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.285 6.315 5.294 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.919 6.551 2.789 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.660 8.661 3.738 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.173 7.275 4.729 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.809 8.289 5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.474 8.544 2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.543 8.124 3.896 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.510 7.049 2.478 1.00 0.00 H new ATOM 845 N GLU A 61 -8.825 4.518 6.312 1.00 0.00 N ATOM 846 CA GLU A 61 -9.764 3.664 7.001 1.00 0.00 C ATOM 847 C GLU A 61 -9.776 2.293 6.353 1.00 0.00 C ATOM 848 O GLU A 61 -8.778 1.577 6.374 1.00 0.00 O ATOM 849 CB GLU A 61 -11.166 4.328 7.108 1.00 0.00 C ATOM 850 CG GLU A 61 -12.134 3.732 8.146 1.00 0.00 C ATOM 851 CD GLU A 61 -11.594 3.935 9.564 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.310 5.106 9.931 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.461 2.919 10.298 1.00 0.00 O ATOM 0 H GLU A 61 -8.034 4.785 6.899 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.444 3.523 8.033 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.026 5.384 7.340 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.643 4.277 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.112 4.204 8.052 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.273 2.668 7.953 1.00 0.00 H new ATOM 860 N GLY A 62 -10.910 1.913 5.747 1.00 0.00 N ATOM 861 CA GLY A 62 -11.067 0.742 4.934 1.00 0.00 C ATOM 862 C GLY A 62 -12.457 0.951 4.438 1.00 0.00 C ATOM 863 O GLY A 62 -13.307 0.070 4.483 1.00 0.00 O ATOM 0 H GLY A 62 -11.772 2.453 5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.339 0.697 4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.964 -0.179 5.507 1.00 0.00 H new ATOM 867 N GLU A 63 -12.735 2.206 4.021 1.00 0.00 N ATOM 868 CA GLU A 63 -14.083 2.690 3.863 1.00 0.00 C ATOM 869 C GLU A 63 -14.495 2.541 2.431 1.00 0.00 C ATOM 870 O GLU A 63 -15.650 2.246 2.132 1.00 0.00 O ATOM 871 CB GLU A 63 -14.176 4.176 4.288 1.00 0.00 C ATOM 872 CG GLU A 63 -15.605 4.752 4.321 1.00 0.00 C ATOM 873 CD GLU A 63 -15.552 6.182 4.853 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.870 7.027 4.212 1.00 0.00 O ATOM 875 OE2 GLU A 63 -16.192 6.451 5.906 1.00 0.00 O ATOM 0 H GLU A 63 -12.018 2.894 3.790 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.750 2.107 4.499 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.733 4.284 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.575 4.773 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.040 4.738 3.322 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.244 4.138 4.955 1.00 0.00 H new ATOM 882 N LYS A 64 -13.549 2.761 1.498 1.00 0.00 N ATOM 883 CA LYS A 64 -13.850 2.760 0.098 1.00 0.00 C ATOM 884 C LYS A 64 -12.576 2.272 -0.520 1.00 0.00 C ATOM 885 O LYS A 64 -11.525 2.322 0.121 1.00 0.00 O ATOM 886 CB LYS A 64 -14.205 4.191 -0.401 1.00 0.00 C ATOM 887 CG LYS A 64 -14.679 4.336 -1.863 1.00 0.00 C ATOM 888 CD LYS A 64 -15.979 3.606 -2.236 1.00 0.00 C ATOM 889 CE LYS A 64 -17.231 4.223 -1.597 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.464 3.580 -2.112 1.00 0.00 N ATOM 0 H LYS A 64 -12.569 2.941 1.716 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.713 2.144 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -14.985 4.590 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.326 4.822 -0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.810 5.397 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.885 3.975 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.093 3.613 -3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.901 2.563 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.183 4.111 -0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.260 5.292 -1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.296 4.015 -1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.518 3.709 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -18.444 2.564 -1.891 1.00 0.00 H new ATOM 904 N CYS A 65 -12.647 1.776 -1.769 1.00 0.00 N ATOM 905 CA CYS A 65 -11.532 1.498 -2.608 1.00 0.00 C ATOM 906 C CYS A 65 -12.217 2.016 -3.817 1.00 0.00 C ATOM 907 O CYS A 65 -13.408 1.741 -3.973 1.00 0.00 O ATOM 908 CB CYS A 65 -11.199 -0.018 -2.711 1.00 0.00 C ATOM 909 SG CYS A 65 -9.918 -0.528 -3.921 1.00 0.00 S ATOM 0 H CYS A 65 -13.538 1.558 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.559 1.904 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.885 -0.360 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.120 -0.548 -2.954 1.00 0.00 H new ATOM 914 N HIS A 66 -11.547 2.848 -4.632 1.00 0.00 N ATOM 915 CA HIS A 66 -12.203 3.478 -5.737 1.00 0.00 C ATOM 916 C HIS A 66 -11.044 3.846 -6.580 1.00 0.00 C ATOM 917 O HIS A 66 -9.904 3.740 -6.127 1.00 0.00 O ATOM 918 CB HIS A 66 -13.004 4.753 -5.361 1.00 0.00 C ATOM 919 CG HIS A 66 -12.225 5.756 -4.541 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.025 5.822 -3.204 1.00 0.00 N flip ATOM 921 CD2 HIS A 66 -11.502 6.771 -5.103 1.00 0.00 C flip ATOM 922 CE1 HIS A 66 -11.193 6.880 -2.972 1.00 0.00 C flip ATOM 923 NE2 HIS A 66 -10.884 7.434 -4.133 1.00 0.00 N flip ATOM 0 H HIS A 66 -10.560 3.084 -4.529 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.950 2.829 -6.195 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.346 5.236 -6.276 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.894 4.458 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.443 6.996 -6.158 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.846 7.209 -2.004 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.271 8.239 -4.262 1.00 0.00 H new ATOM 932 N SER A 67 -11.290 4.267 -7.824 1.00 0.00 N ATOM 933 CA SER A 67 -10.294 4.697 -8.742 1.00 0.00 C ATOM 934 C SER A 67 -11.278 5.215 -9.790 1.00 0.00 C ATOM 935 O SER A 67 -12.488 5.026 -9.582 1.00 0.00 O ATOM 936 CB SER A 67 -9.432 3.547 -9.310 1.00 0.00 C ATOM 937 OG SER A 67 -8.538 3.079 -8.308 1.00 0.00 O ATOM 0 H SER A 67 -12.233 4.310 -8.210 1.00 0.00 H new ATOM 0 HA SER A 67 -9.538 5.377 -8.350 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.072 2.733 -9.649 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.871 3.894 -10.178 1.00 0.00 H new ATOM 0 HG SER A 67 -8.768 3.488 -7.448 1.00 0.00 H new HETATM 943 N NH2 A 68 -10.782 5.859 -10.875 1.00 0.00 N TER 946 NH2 A 68