USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 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 Single : A 1 VAL N :NH3+ -118:sc= -0.137 (180deg=-0.453) USER MOD Single : A 5 TYR OH : rot 135:sc= 1.26 USER MOD Single : A 8 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.682! C(o=-0.68!,f=-5.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 20 SER OG : rot 180:sc=0.000119 USER MOD Single : A 21 SER OG : rot 180:sc= 0.039 USER MOD Single : A 25 THR OG1 : rot 49:sc= 1.35 USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= 0.0823 (180deg=-0.039) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= -0.0694 (180deg=-0.0694) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 22:sc= 1.11 USER MOD Single : A 36 HIS : no HD1:sc= -0.594 X(o=-0.59,f=-0.23) USER MOD Single : A 40 LYS NZ :NH3+ 155:sc= -0.371 (180deg=-1.39!) USER MOD Single : A 43 HIS : no HD1:sc= -0.958 K(o=-0.96,f=-0.15) USER MOD Single : A 50 ASN : amide:sc= 1.16 K(o=1.2,f=-4!) USER MOD Single : A 55 ASN : amide:sc= 0.12 K(o=0.12,f=-1.3) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0298) USER MOD Single : A 66 HIS : no HD1:sc= -0.388 X(o=-0.39,f=-0.23) USER MOD Single : A 67 SER OG : rot 12:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.719 11.813 6.018 1.00 0.00 N ATOM 2 CA VAL A 1 6.498 10.580 5.221 1.00 0.00 C ATOM 3 C VAL A 1 5.508 9.693 5.926 1.00 0.00 C ATOM 4 O VAL A 1 5.161 9.924 7.086 1.00 0.00 O ATOM 5 CB VAL A 1 7.813 9.830 4.966 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.739 10.722 4.109 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.484 9.351 6.275 1.00 0.00 C ATOM 0 H1 VAL A 1 6.419 12.642 5.466 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.164 11.763 6.896 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.729 11.899 6.251 1.00 0.00 H new ATOM 0 HA VAL A 1 6.096 10.867 4.249 1.00 0.00 H new ATOM 0 HB VAL A 1 7.600 8.916 4.413 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.677 10.199 3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.252 10.946 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.942 11.652 4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.410 8.827 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.705 10.211 6.906 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.810 8.677 6.804 1.00 0.00 H new ATOM 19 N ARG A 2 5.028 8.635 5.233 1.00 0.00 N ATOM 20 CA ARG A 2 4.215 7.616 5.848 1.00 0.00 C ATOM 21 C ARG A 2 5.083 6.407 6.011 1.00 0.00 C ATOM 22 O ARG A 2 6.040 6.201 5.261 1.00 0.00 O ATOM 23 CB ARG A 2 3.005 7.119 5.015 1.00 0.00 C ATOM 24 CG ARG A 2 1.925 8.167 4.699 1.00 0.00 C ATOM 25 CD ARG A 2 2.128 8.914 3.370 1.00 0.00 C ATOM 26 NE ARG A 2 0.785 9.321 2.819 1.00 0.00 N ATOM 27 CZ ARG A 2 0.050 10.373 3.294 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.527 11.185 4.281 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.184 10.614 2.757 1.00 0.00 N ATOM 0 H ARG A 2 5.204 8.484 4.240 1.00 0.00 H new ATOM 0 HA ARG A 2 3.826 8.066 6.762 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.379 6.717 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.536 6.294 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.953 7.674 4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.896 8.895 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.752 9.794 3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.649 8.276 2.656 1.00 0.00 H new ATOM 0 HE ARG A 2 0.401 8.779 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.450 11.014 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.039 11.963 4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.543 10.014 2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.746 11.394 3.099 1.00 0.00 H new ATOM 43 N ASP A 3 4.696 5.533 6.962 1.00 0.00 N ATOM 44 CA ASP A 3 5.045 4.145 6.947 1.00 0.00 C ATOM 45 C ASP A 3 3.643 3.697 7.192 1.00 0.00 C ATOM 46 O ASP A 3 3.012 4.223 8.111 1.00 0.00 O ATOM 47 CB ASP A 3 5.969 3.648 8.095 1.00 0.00 C ATOM 48 CG ASP A 3 7.262 4.467 8.159 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.210 5.633 8.637 1.00 0.00 O ATOM 50 OD2 ASP A 3 8.324 3.931 7.749 1.00 0.00 O ATOM 0 H ASP A 3 4.124 5.801 7.763 1.00 0.00 H new ATOM 0 HA ASP A 3 5.608 3.811 6.075 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.442 3.720 9.047 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.209 2.596 7.943 1.00 0.00 H new ATOM 55 N GLY A 4 3.068 2.850 6.325 1.00 0.00 N ATOM 56 CA GLY A 4 1.708 2.451 6.510 1.00 0.00 C ATOM 57 C GLY A 4 1.635 1.237 5.671 1.00 0.00 C ATOM 58 O GLY A 4 2.645 0.844 5.082 1.00 0.00 O ATOM 0 H GLY A 4 3.532 2.447 5.511 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.482 2.240 7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.008 3.219 6.181 1.00 0.00 H new ATOM 62 N TYR A 5 0.422 0.665 5.512 1.00 0.00 N ATOM 63 CA TYR A 5 0.201 -0.337 4.499 1.00 0.00 C ATOM 64 C TYR A 5 0.029 0.463 3.240 1.00 0.00 C ATOM 65 O TYR A 5 -0.611 1.510 3.296 1.00 0.00 O ATOM 66 CB TYR A 5 -1.074 -1.178 4.722 1.00 0.00 C ATOM 67 CG TYR A 5 -0.870 -2.246 5.761 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.986 -1.947 7.130 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.630 -3.576 5.373 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.893 -2.961 8.090 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.570 -4.597 6.330 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.715 -4.292 7.690 1.00 0.00 C ATOM 73 OH TYR A 5 -0.766 -5.324 8.655 1.00 0.00 O ATOM 0 H TYR A 5 -0.398 0.890 6.075 1.00 0.00 H new ATOM 0 HA TYR A 5 1.024 -1.051 4.490 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.890 -0.524 5.029 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.373 -1.640 3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.148 -0.926 7.443 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.491 -3.812 4.328 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.958 -2.717 9.140 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.412 -5.619 6.020 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.317 -6.061 8.317 1.00 0.00 H new ATOM 83 N ILE A 6 0.621 0.041 2.100 1.00 0.00 N ATOM 84 CA ILE A 6 0.493 0.751 0.846 1.00 0.00 C ATOM 85 C ILE A 6 -0.707 0.151 0.176 1.00 0.00 C ATOM 86 O ILE A 6 -1.065 -1.019 0.386 1.00 0.00 O ATOM 87 CB ILE A 6 1.737 0.809 -0.064 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.628 1.911 -1.156 1.00 0.00 C ATOM 89 CG2 ILE A 6 2.046 -0.570 -0.664 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.846 2.071 -2.066 1.00 0.00 C ATOM 0 H ILE A 6 1.195 -0.800 2.043 1.00 0.00 H new ATOM 0 HA ILE A 6 0.375 1.814 1.058 1.00 0.00 H new ATOM 0 HB ILE A 6 2.581 1.093 0.565 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.760 1.694 -1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.438 2.865 -0.664 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.928 -0.500 -1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.234 -1.282 0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.196 -0.908 -1.257 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.659 2.866 -2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.719 2.325 -1.464 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.030 1.136 -2.595 1.00 0.00 H new ATOM 102 N ALA A 7 -1.365 0.989 -0.635 1.00 0.00 N ATOM 103 CA ALA A 7 -2.595 0.705 -1.266 1.00 0.00 C ATOM 104 C ALA A 7 -2.417 1.385 -2.568 1.00 0.00 C ATOM 105 O ALA A 7 -1.396 2.035 -2.791 1.00 0.00 O ATOM 106 CB ALA A 7 -3.755 1.381 -0.531 1.00 0.00 C ATOM 0 H ALA A 7 -1.011 1.919 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.821 -0.360 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.692 1.147 -1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.796 1.018 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.604 2.461 -0.528 1.00 0.00 H new ATOM 112 N GLN A 8 -3.443 1.288 -3.417 1.00 0.00 N ATOM 113 CA GLN A 8 -3.555 2.008 -4.644 1.00 0.00 C ATOM 114 C GLN A 8 -4.177 3.309 -4.205 1.00 0.00 C ATOM 115 O GLN A 8 -4.952 3.281 -3.245 1.00 0.00 O ATOM 116 CB GLN A 8 -4.473 1.254 -5.632 1.00 0.00 C ATOM 117 CG GLN A 8 -3.978 -0.185 -5.873 1.00 0.00 C ATOM 118 CD GLN A 8 -4.921 -0.914 -6.829 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.017 -0.557 -8.007 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.630 -1.964 -6.321 1.00 0.00 N ATOM 0 H GLN A 8 -4.240 0.675 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.607 2.140 -5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.490 1.230 -5.240 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.509 1.791 -6.580 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.970 -0.166 -6.288 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.922 -0.722 -4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.521 -2.226 -5.341 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.268 -2.486 -6.921 1.00 0.00 H new ATOM 129 N PRO A 9 -3.868 4.455 -4.802 1.00 0.00 N ATOM 130 CA PRO A 9 -3.918 5.734 -4.104 1.00 0.00 C ATOM 131 C PRO A 9 -5.315 6.270 -3.987 1.00 0.00 C ATOM 132 O PRO A 9 -5.482 7.387 -3.503 1.00 0.00 O ATOM 133 CB PRO A 9 -3.049 6.671 -4.958 1.00 0.00 C ATOM 134 CG PRO A 9 -3.039 6.036 -6.351 1.00 0.00 C ATOM 135 CD PRO A 9 -3.077 4.543 -6.029 1.00 0.00 C ATOM 0 HA PRO A 9 -3.563 5.638 -3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.464 7.679 -4.986 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.040 6.753 -4.553 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.899 6.346 -6.945 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.147 6.308 -6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.534 3.974 -6.838 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.074 4.142 -5.885 1.00 0.00 H new ATOM 143 N GLU A 10 -6.330 5.496 -4.414 1.00 0.00 N ATOM 144 CA GLU A 10 -7.713 5.863 -4.372 1.00 0.00 C ATOM 145 C GLU A 10 -8.359 5.038 -3.291 1.00 0.00 C ATOM 146 O GLU A 10 -9.578 4.868 -3.277 1.00 0.00 O ATOM 147 CB GLU A 10 -8.391 5.602 -5.730 1.00 0.00 C ATOM 148 CG GLU A 10 -7.781 6.448 -6.861 1.00 0.00 C ATOM 149 CD GLU A 10 -8.512 6.158 -8.169 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.244 5.082 -8.769 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.346 7.005 -8.585 1.00 0.00 O ATOM 0 H GLU A 10 -6.178 4.568 -4.808 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.819 6.927 -4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.301 4.545 -5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.456 5.821 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.857 7.508 -6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.720 6.221 -6.967 1.00 0.00 H new ATOM 158 N ASN A 11 -7.514 4.539 -2.352 1.00 0.00 N ATOM 159 CA ASN A 11 -7.878 3.938 -1.087 1.00 0.00 C ATOM 160 C ASN A 11 -8.388 2.551 -1.318 1.00 0.00 C ATOM 161 O ASN A 11 -9.472 2.173 -0.880 1.00 0.00 O ATOM 162 CB ASN A 11 -8.890 4.770 -0.261 1.00 0.00 C ATOM 163 CG ASN A 11 -9.101 4.182 1.140 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.205 3.561 1.727 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.326 4.411 1.688 1.00 0.00 N ATOM 0 H ASN A 11 -6.503 4.557 -2.487 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.971 3.907 -0.483 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.532 5.796 -0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.844 4.808 -0.787 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.539 4.065 2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.031 4.929 1.163 1.00 0.00 H new ATOM 172 N CYS A 12 -7.599 1.741 -2.032 1.00 0.00 N ATOM 173 CA CYS A 12 -8.015 0.413 -2.395 1.00 0.00 C ATOM 174 C CYS A 12 -6.750 -0.329 -2.211 1.00 0.00 C ATOM 175 O CYS A 12 -5.716 0.214 -2.580 1.00 0.00 O ATOM 176 CB CYS A 12 -8.421 0.280 -3.881 1.00 0.00 C ATOM 177 SG CYS A 12 -9.579 1.581 -4.397 1.00 0.00 S ATOM 0 H CYS A 12 -6.669 1.997 -2.363 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.881 0.084 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.528 0.323 -4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.878 -0.696 -4.045 1.00 0.00 H new ATOM 182 N VAL A 13 -6.749 -1.553 -1.640 1.00 0.00 N ATOM 183 CA VAL A 13 -5.509 -2.221 -1.324 1.00 0.00 C ATOM 184 C VAL A 13 -4.761 -2.588 -2.572 1.00 0.00 C ATOM 185 O VAL A 13 -5.327 -2.788 -3.649 1.00 0.00 O ATOM 186 CB VAL A 13 -5.663 -3.445 -0.432 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.017 -2.963 0.983 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.696 -4.445 -0.981 1.00 0.00 C ATOM 0 H VAL A 13 -7.591 -2.077 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.936 -1.494 -0.748 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.722 -3.995 -0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.133 -3.823 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.219 -2.322 1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.950 -2.401 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.768 -5.300 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.669 -3.959 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.384 -4.786 -1.968 1.00 0.00 H new ATOM 198 N TYR A 14 -3.426 -2.657 -2.429 1.00 0.00 N ATOM 199 CA TYR A 14 -2.546 -3.070 -3.475 1.00 0.00 C ATOM 200 C TYR A 14 -2.518 -4.533 -3.226 1.00 0.00 C ATOM 201 O TYR A 14 -2.195 -4.923 -2.108 1.00 0.00 O ATOM 202 CB TYR A 14 -1.111 -2.494 -3.297 1.00 0.00 C ATOM 203 CG TYR A 14 -0.669 -1.688 -4.487 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.828 -2.159 -5.805 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.070 -0.436 -4.287 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.445 -1.367 -6.896 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.309 0.361 -5.371 1.00 0.00 C ATOM 208 CZ TYR A 14 0.122 -0.104 -6.677 1.00 0.00 C ATOM 209 OH TYR A 14 0.509 0.715 -7.757 1.00 0.00 O ATOM 0 H TYR A 14 -2.946 -2.419 -1.561 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.864 -2.751 -4.468 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.081 -1.868 -2.405 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.410 -3.313 -3.135 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.249 -3.139 -5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.101 -0.082 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.586 -1.729 -7.904 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.745 1.334 -5.201 1.00 0.00 H new ATOM 0 HH TYR A 14 0.881 1.554 -7.414 1.00 0.00 H new ATOM 219 N HIS A 15 -2.887 -5.385 -4.207 1.00 0.00 N ATOM 220 CA HIS A 15 -2.976 -6.787 -3.945 1.00 0.00 C ATOM 221 C HIS A 15 -1.588 -7.242 -4.173 1.00 0.00 C ATOM 222 O HIS A 15 -0.894 -6.766 -5.071 1.00 0.00 O ATOM 223 CB HIS A 15 -3.968 -7.575 -4.821 1.00 0.00 C ATOM 224 CG HIS A 15 -5.384 -7.357 -4.366 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.108 -6.236 -4.674 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.152 -8.113 -3.543 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.283 -6.319 -4.065 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.334 -7.447 -3.370 1.00 0.00 N ATOM 0 H HIS A 15 -3.118 -5.107 -5.161 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.370 -6.965 -2.945 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.865 -7.265 -5.861 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.729 -8.638 -4.780 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.881 -9.063 -3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.073 -5.585 -4.125 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.120 -7.764 -2.803 1.00 0.00 H new ATOM 237 N CYS A 16 -1.169 -8.121 -3.273 1.00 0.00 N ATOM 238 CA CYS A 16 0.149 -8.593 -3.099 1.00 0.00 C ATOM 239 C CYS A 16 -0.291 -9.932 -2.628 1.00 0.00 C ATOM 240 O CYS A 16 -1.493 -10.215 -2.592 1.00 0.00 O ATOM 241 CB CYS A 16 0.968 -7.838 -2.022 1.00 0.00 C ATOM 242 SG CYS A 16 2.697 -8.397 -1.883 1.00 0.00 S ATOM 0 H CYS A 16 -1.814 -8.541 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 16 0.823 -8.517 -3.952 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.958 -6.773 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.478 -7.959 -1.056 1.00 0.00 H new ATOM 247 N PHE A 17 0.652 -10.802 -2.294 1.00 0.00 N ATOM 248 CA PHE A 17 0.462 -12.201 -2.266 1.00 0.00 C ATOM 249 C PHE A 17 1.395 -12.503 -1.131 1.00 0.00 C ATOM 250 O PHE A 17 2.083 -11.560 -0.733 1.00 0.00 O ATOM 251 CB PHE A 17 0.961 -12.799 -3.608 1.00 0.00 C ATOM 252 CG PHE A 17 0.213 -12.155 -4.764 1.00 0.00 C ATOM 253 CD1 PHE A 17 -1.159 -12.405 -4.951 1.00 0.00 C ATOM 254 CD2 PHE A 17 0.828 -11.169 -5.569 1.00 0.00 C ATOM 255 CE1 PHE A 17 -1.890 -11.718 -5.927 1.00 0.00 C ATOM 256 CE2 PHE A 17 0.093 -10.473 -6.536 1.00 0.00 C ATOM 257 CZ PHE A 17 -1.265 -10.753 -6.721 1.00 0.00 C ATOM 0 H PHE A 17 1.595 -10.518 -2.030 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.552 -12.581 -2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.032 -12.631 -3.716 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.805 -13.878 -3.617 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.655 -13.138 -4.332 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.877 -10.950 -5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.939 -11.934 -6.067 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.575 -9.719 -7.140 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.829 -10.225 -7.476 1.00 0.00 H new ATOM 267 N PRO A 18 1.484 -13.698 -0.568 1.00 0.00 N ATOM 268 CA PRO A 18 2.375 -13.993 0.554 1.00 0.00 C ATOM 269 C PRO A 18 3.870 -13.932 0.277 1.00 0.00 C ATOM 270 O PRO A 18 4.595 -14.804 0.750 1.00 0.00 O ATOM 271 CB PRO A 18 1.994 -15.433 0.921 1.00 0.00 C ATOM 272 CG PRO A 18 0.487 -15.483 0.667 1.00 0.00 C ATOM 273 CD PRO A 18 0.324 -14.596 -0.569 1.00 0.00 C ATOM 0 HA PRO A 18 2.239 -13.235 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.528 -16.158 0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.233 -15.658 1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.141 -16.500 0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.080 -15.102 1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.293 -15.195 -1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.608 -14.032 -0.526 1.00 0.00 H new ATOM 281 N GLY A 19 4.366 -12.911 -0.427 1.00 0.00 N ATOM 282 CA GLY A 19 5.753 -12.679 -0.621 1.00 0.00 C ATOM 283 C GLY A 19 5.653 -11.387 -1.336 1.00 0.00 C ATOM 284 O GLY A 19 4.676 -11.159 -2.048 1.00 0.00 O ATOM 0 H GLY A 19 3.774 -12.216 -0.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.306 -12.604 0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.235 -13.456 -1.214 1.00 0.00 H new ATOM 288 N SER A 20 6.641 -10.491 -1.173 1.00 0.00 N ATOM 289 CA SER A 20 6.638 -9.156 -1.714 1.00 0.00 C ATOM 290 C SER A 20 6.986 -9.130 -3.184 1.00 0.00 C ATOM 291 O SER A 20 7.672 -8.216 -3.639 1.00 0.00 O ATOM 292 CB SER A 20 7.693 -8.302 -0.966 1.00 0.00 C ATOM 293 OG SER A 20 7.711 -8.647 0.418 1.00 0.00 O ATOM 0 H SER A 20 7.485 -10.701 -0.640 1.00 0.00 H new ATOM 0 HA SER A 20 5.630 -8.760 -1.587 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.679 -8.464 -1.402 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.463 -7.243 -1.082 1.00 0.00 H new ATOM 0 HG SER A 20 8.382 -8.104 0.882 1.00 0.00 H new ATOM 299 N SER A 21 6.503 -10.130 -3.953 1.00 0.00 N ATOM 300 CA SER A 21 6.950 -10.524 -5.264 1.00 0.00 C ATOM 301 C SER A 21 6.946 -9.381 -6.239 1.00 0.00 C ATOM 302 O SER A 21 7.992 -8.973 -6.735 1.00 0.00 O ATOM 303 CB SER A 21 6.080 -11.691 -5.795 1.00 0.00 C ATOM 304 OG SER A 21 5.827 -12.627 -4.748 1.00 0.00 O ATOM 0 H SER A 21 5.732 -10.714 -3.629 1.00 0.00 H new ATOM 0 HA SER A 21 7.984 -10.856 -5.168 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.138 -11.305 -6.184 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.588 -12.187 -6.622 1.00 0.00 H new ATOM 0 HG SER A 21 5.275 -13.361 -5.091 1.00 0.00 H new ATOM 310 N GLY A 22 5.758 -8.803 -6.517 1.00 0.00 N ATOM 311 CA GLY A 22 5.657 -7.697 -7.440 1.00 0.00 C ATOM 312 C GLY A 22 5.810 -6.414 -6.692 1.00 0.00 C ATOM 313 O GLY A 22 6.109 -5.370 -7.274 1.00 0.00 O ATOM 0 H GLY A 22 4.871 -9.096 -6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.427 -7.778 -8.208 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.694 -7.721 -7.950 1.00 0.00 H new ATOM 317 N CYS A 23 5.597 -6.447 -5.355 1.00 0.00 N ATOM 318 CA CYS A 23 5.459 -5.221 -4.608 1.00 0.00 C ATOM 319 C CYS A 23 6.812 -4.631 -4.310 1.00 0.00 C ATOM 320 O CYS A 23 6.903 -3.449 -3.996 1.00 0.00 O ATOM 321 CB CYS A 23 4.601 -5.317 -3.322 1.00 0.00 C ATOM 322 SG CYS A 23 3.923 -3.682 -2.865 1.00 0.00 S ATOM 0 H CYS A 23 5.522 -7.300 -4.801 1.00 0.00 H new ATOM 0 HA CYS A 23 4.895 -4.555 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.785 -6.023 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.208 -5.705 -2.504 1.00 0.00 H new ATOM 327 N ASP A 24 7.903 -5.416 -4.466 1.00 0.00 N ATOM 328 CA ASP A 24 9.280 -4.966 -4.380 1.00 0.00 C ATOM 329 C ASP A 24 9.500 -3.814 -5.343 1.00 0.00 C ATOM 330 O ASP A 24 9.884 -2.711 -4.950 1.00 0.00 O ATOM 331 CB ASP A 24 10.234 -6.151 -4.704 1.00 0.00 C ATOM 332 CG ASP A 24 11.704 -5.828 -4.436 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.035 -5.482 -3.271 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.516 -5.943 -5.393 1.00 0.00 O ATOM 0 H ASP A 24 7.828 -6.414 -4.662 1.00 0.00 H new ATOM 0 HA ASP A 24 9.493 -4.616 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.944 -7.016 -4.108 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.115 -6.430 -5.751 1.00 0.00 H new ATOM 339 N THR A 25 9.167 -4.045 -6.629 1.00 0.00 N ATOM 340 CA THR A 25 9.149 -3.057 -7.670 1.00 0.00 C ATOM 341 C THR A 25 8.165 -1.944 -7.382 1.00 0.00 C ATOM 342 O THR A 25 8.515 -0.772 -7.511 1.00 0.00 O ATOM 343 CB THR A 25 8.803 -3.703 -9.005 1.00 0.00 C ATOM 344 OG1 THR A 25 8.206 -4.994 -8.827 1.00 0.00 O ATOM 345 CG2 THR A 25 10.113 -3.902 -9.793 1.00 0.00 C ATOM 0 H THR A 25 8.896 -4.971 -6.960 1.00 0.00 H new ATOM 0 HA THR A 25 10.147 -2.622 -7.715 1.00 0.00 H new ATOM 0 HB THR A 25 8.098 -3.057 -9.528 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.485 -4.933 -8.166 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.892 -4.364 -10.755 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.590 -2.936 -9.956 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.784 -4.547 -9.226 1.00 0.00 H new ATOM 353 N LEU A 26 6.908 -2.283 -7.001 1.00 0.00 N ATOM 354 CA LEU A 26 5.835 -1.311 -6.878 1.00 0.00 C ATOM 355 C LEU A 26 6.110 -0.330 -5.778 1.00 0.00 C ATOM 356 O LEU A 26 5.900 0.875 -5.907 1.00 0.00 O ATOM 357 CB LEU A 26 4.462 -1.935 -6.558 1.00 0.00 C ATOM 358 CG LEU A 26 3.899 -2.842 -7.670 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.614 -3.533 -7.184 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.679 -2.081 -8.992 1.00 0.00 C ATOM 0 H LEU A 26 6.628 -3.238 -6.775 1.00 0.00 H new ATOM 0 HA LEU A 26 5.799 -0.832 -7.856 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.546 -2.516 -5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.749 -1.134 -6.364 1.00 0.00 H new ATOM 0 HG LEU A 26 4.642 -3.609 -7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.223 -4.172 -7.976 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.837 -4.139 -6.306 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.871 -2.779 -6.926 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.282 -2.764 -9.743 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.971 -1.268 -8.830 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.628 -1.673 -9.339 1.00 0.00 H new ATOM 372 N CYS A 27 6.614 -0.844 -4.639 1.00 0.00 N ATOM 373 CA CYS A 27 6.960 -0.061 -3.482 1.00 0.00 C ATOM 374 C CYS A 27 8.042 0.907 -3.868 1.00 0.00 C ATOM 375 O CYS A 27 7.932 2.092 -3.569 1.00 0.00 O ATOM 376 CB CYS A 27 7.404 -0.937 -2.279 1.00 0.00 C ATOM 377 SG CYS A 27 7.486 -0.077 -0.688 1.00 0.00 S ATOM 0 H CYS A 27 6.788 -1.841 -4.516 1.00 0.00 H new ATOM 0 HA CYS A 27 6.072 0.477 -3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.713 -1.775 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.386 -1.356 -2.498 1.00 0.00 H new ATOM 382 N LYS A 28 9.073 0.454 -4.620 1.00 0.00 N ATOM 383 CA LYS A 28 10.149 1.337 -5.007 1.00 0.00 C ATOM 384 C LYS A 28 9.709 2.398 -5.982 1.00 0.00 C ATOM 385 O LYS A 28 10.123 3.544 -5.835 1.00 0.00 O ATOM 386 CB LYS A 28 11.404 0.620 -5.557 1.00 0.00 C ATOM 387 CG LYS A 28 12.218 -0.049 -4.435 1.00 0.00 C ATOM 388 CD LYS A 28 13.629 -0.489 -4.864 1.00 0.00 C ATOM 389 CE LYS A 28 13.660 -1.673 -5.840 1.00 0.00 C ATOM 390 NZ LYS A 28 13.155 -2.906 -5.196 1.00 0.00 N ATOM 0 H LYS A 28 9.164 -0.505 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 28 10.437 1.810 -4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.103 -0.133 -6.286 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.032 1.339 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.303 0.645 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.671 -0.920 -4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.135 0.359 -5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.199 -0.754 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.054 -1.442 -6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.680 -1.833 -6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.402 -3.729 -5.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.586 -3.008 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.121 -2.848 -5.098 1.00 0.00 H new ATOM 404 N GLU A 29 8.847 2.088 -6.982 1.00 0.00 N ATOM 405 CA GLU A 29 8.431 3.103 -7.941 1.00 0.00 C ATOM 406 C GLU A 29 7.478 4.109 -7.337 1.00 0.00 C ATOM 407 O GLU A 29 7.336 5.213 -7.860 1.00 0.00 O ATOM 408 CB GLU A 29 7.808 2.541 -9.243 1.00 0.00 C ATOM 409 CG GLU A 29 6.527 1.725 -9.028 1.00 0.00 C ATOM 410 CD GLU A 29 6.080 1.075 -10.334 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.807 0.168 -10.820 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.003 1.468 -10.855 1.00 0.00 O ATOM 0 H GLU A 29 8.443 1.163 -7.132 1.00 0.00 H new ATOM 0 HA GLU A 29 9.365 3.595 -8.212 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.588 3.371 -9.914 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.545 1.913 -9.743 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.700 0.957 -8.274 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.736 2.372 -8.648 1.00 0.00 H new ATOM 419 N LYS A 30 6.807 3.763 -6.213 1.00 0.00 N ATOM 420 CA LYS A 30 5.981 4.687 -5.462 1.00 0.00 C ATOM 421 C LYS A 30 6.829 5.455 -4.483 1.00 0.00 C ATOM 422 O LYS A 30 6.421 6.499 -3.977 1.00 0.00 O ATOM 423 CB LYS A 30 4.853 3.963 -4.692 1.00 0.00 C ATOM 424 CG LYS A 30 3.762 3.393 -5.620 1.00 0.00 C ATOM 425 CD LYS A 30 2.804 4.457 -6.195 1.00 0.00 C ATOM 426 CE LYS A 30 2.750 4.496 -7.730 1.00 0.00 C ATOM 427 NZ LYS A 30 4.035 4.949 -8.314 1.00 0.00 N ATOM 0 H LYS A 30 6.836 2.825 -5.814 1.00 0.00 H new ATOM 0 HA LYS A 30 5.521 5.366 -6.180 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.284 3.152 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.397 4.659 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.241 2.867 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.179 2.656 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.801 4.270 -5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.107 5.438 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.507 3.504 -8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.950 5.164 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.959 4.962 -9.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.254 5.906 -7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.794 4.297 -8.031 1.00 0.00 H new ATOM 441 N GLY A 31 8.052 4.962 -4.215 1.00 0.00 N ATOM 442 CA GLY A 31 9.058 5.693 -3.494 1.00 0.00 C ATOM 443 C GLY A 31 9.095 5.234 -2.080 1.00 0.00 C ATOM 444 O GLY A 31 9.437 6.011 -1.194 1.00 0.00 O ATOM 0 H GLY A 31 8.353 4.032 -4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.032 5.545 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.844 6.761 -3.534 1.00 0.00 H new ATOM 448 N GLY A 32 8.748 3.954 -1.827 1.00 0.00 N ATOM 449 CA GLY A 32 8.876 3.336 -0.538 1.00 0.00 C ATOM 450 C GLY A 32 10.203 2.653 -0.545 1.00 0.00 C ATOM 451 O GLY A 32 10.652 2.137 -1.570 1.00 0.00 O ATOM 0 H GLY A 32 8.368 3.332 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.822 4.078 0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.070 2.623 -0.364 1.00 0.00 H new ATOM 455 N THR A 33 10.886 2.681 0.612 1.00 0.00 N ATOM 456 CA THR A 33 12.311 2.441 0.681 1.00 0.00 C ATOM 457 C THR A 33 12.533 1.107 1.354 1.00 0.00 C ATOM 458 O THR A 33 13.649 0.597 1.477 1.00 0.00 O ATOM 459 CB THR A 33 12.978 3.589 1.424 1.00 0.00 C ATOM 460 OG1 THR A 33 12.500 4.827 0.900 1.00 0.00 O ATOM 461 CG2 THR A 33 14.510 3.564 1.242 1.00 0.00 C ATOM 0 H THR A 33 10.454 2.872 1.516 1.00 0.00 H new ATOM 0 HA THR A 33 12.759 2.399 -0.312 1.00 0.00 H new ATOM 0 HB THR A 33 12.739 3.484 2.482 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.926 5.570 1.377 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.955 4.398 1.786 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.907 2.625 1.629 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.752 3.651 0.183 1.00 0.00 H new ATOM 469 N SER A 34 11.448 0.467 1.812 1.00 0.00 N ATOM 470 CA SER A 34 11.449 -0.906 2.209 1.00 0.00 C ATOM 471 C SER A 34 9.989 -1.148 2.121 1.00 0.00 C ATOM 472 O SER A 34 9.238 -0.172 2.023 1.00 0.00 O ATOM 473 CB SER A 34 11.955 -1.161 3.640 1.00 0.00 C ATOM 474 OG SER A 34 13.359 -0.938 3.682 1.00 0.00 O ATOM 0 H SER A 34 10.538 0.918 1.910 1.00 0.00 H new ATOM 0 HA SER A 34 12.108 -1.539 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.448 -0.499 4.342 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.727 -2.183 3.943 1.00 0.00 H new ATOM 0 HG SER A 34 13.620 -0.354 2.939 1.00 0.00 H new ATOM 480 N GLY A 35 9.554 -2.421 2.138 1.00 0.00 N ATOM 481 CA GLY A 35 8.177 -2.736 1.983 1.00 0.00 C ATOM 482 C GLY A 35 8.148 -4.148 2.403 1.00 0.00 C ATOM 483 O GLY A 35 9.210 -4.707 2.688 1.00 0.00 O ATOM 0 H GLY A 35 10.162 -3.231 2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.540 -2.109 2.608 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.840 -2.607 0.954 1.00 0.00 H new ATOM 487 N HIS A 36 6.935 -4.727 2.469 1.00 0.00 N ATOM 488 CA HIS A 36 6.649 -6.028 2.991 1.00 0.00 C ATOM 489 C HIS A 36 5.260 -6.157 2.451 1.00 0.00 C ATOM 490 O HIS A 36 4.818 -5.249 1.746 1.00 0.00 O ATOM 491 CB HIS A 36 6.612 -6.104 4.540 1.00 0.00 C ATOM 492 CG HIS A 36 7.942 -5.815 5.185 1.00 0.00 C ATOM 493 ND1 HIS A 36 9.010 -6.668 5.103 1.00 0.00 N ATOM 494 CD2 HIS A 36 8.359 -4.716 5.858 1.00 0.00 C ATOM 495 CE1 HIS A 36 10.044 -6.100 5.709 1.00 0.00 C ATOM 496 NE2 HIS A 36 9.674 -4.916 6.178 1.00 0.00 N ATOM 0 H HIS A 36 6.097 -4.252 2.134 1.00 0.00 H new ATOM 0 HA HIS A 36 7.386 -6.786 2.724 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.874 -5.395 4.914 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.279 -7.098 4.840 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.765 -3.846 6.097 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.029 -6.532 5.805 1.00 0.00 H new ATOM 0 HE2 HIS A 36 10.269 -4.265 6.690 1.00 0.00 H new ATOM 505 N CYS A 37 4.516 -7.228 2.778 1.00 0.00 N ATOM 506 CA CYS A 37 3.128 -7.357 2.443 1.00 0.00 C ATOM 507 C CYS A 37 2.656 -8.110 3.635 1.00 0.00 C ATOM 508 O CYS A 37 3.487 -8.680 4.349 1.00 0.00 O ATOM 509 CB CYS A 37 2.820 -8.175 1.160 1.00 0.00 C ATOM 510 SG CYS A 37 3.415 -7.320 -0.329 1.00 0.00 S ATOM 0 H CYS A 37 4.888 -8.028 3.290 1.00 0.00 H new ATOM 0 HA CYS A 37 2.666 -6.393 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.290 -9.156 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.746 -8.341 1.081 1.00 0.00 H new ATOM 515 N GLY A 38 1.335 -8.107 3.898 1.00 0.00 N ATOM 516 CA GLY A 38 0.815 -8.757 5.056 1.00 0.00 C ATOM 517 C GLY A 38 -0.637 -8.487 4.930 1.00 0.00 C ATOM 518 O GLY A 38 -1.075 -7.884 3.945 1.00 0.00 O ATOM 0 H GLY A 38 0.633 -7.656 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.033 -9.825 5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.229 -8.345 5.976 1.00 0.00 H new ATOM 522 N PHE A 39 -1.427 -8.925 5.928 1.00 0.00 N ATOM 523 CA PHE A 39 -2.854 -8.769 5.927 1.00 0.00 C ATOM 524 C PHE A 39 -3.110 -7.576 6.797 1.00 0.00 C ATOM 525 O PHE A 39 -2.259 -7.196 7.604 1.00 0.00 O ATOM 526 CB PHE A 39 -3.580 -10.018 6.520 1.00 0.00 C ATOM 527 CG PHE A 39 -5.018 -10.104 6.068 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.305 -10.409 4.727 1.00 0.00 C ATOM 529 CD2 PHE A 39 -6.091 -9.866 6.946 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.622 -10.453 4.260 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.411 -9.904 6.478 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.680 -10.195 5.139 1.00 0.00 C ATOM 0 H PHE A 39 -1.068 -9.399 6.756 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.233 -8.650 4.912 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.051 -10.922 6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.544 -9.975 7.609 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.493 -10.613 4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.896 -9.653 7.987 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.822 -10.685 3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.227 -9.707 7.158 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.699 -10.221 4.783 1.00 0.00 H new ATOM 542 N LYS A 40 -4.302 -6.979 6.660 1.00 0.00 N ATOM 543 CA LYS A 40 -4.870 -6.060 7.589 1.00 0.00 C ATOM 544 C LYS A 40 -6.287 -6.325 7.225 1.00 0.00 C ATOM 545 O LYS A 40 -6.524 -6.871 6.146 1.00 0.00 O ATOM 546 CB LYS A 40 -4.452 -4.575 7.431 1.00 0.00 C ATOM 547 CG LYS A 40 -4.462 -3.972 6.007 1.00 0.00 C ATOM 548 CD LYS A 40 -5.827 -3.507 5.454 1.00 0.00 C ATOM 549 CE LYS A 40 -6.618 -2.562 6.376 1.00 0.00 C ATOM 550 NZ LYS A 40 -5.789 -1.427 6.843 1.00 0.00 N ATOM 0 H LYS A 40 -4.904 -7.148 5.854 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.573 -6.200 8.629 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.113 -3.973 8.055 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.445 -4.465 7.834 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.783 -3.119 5.995 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.053 -4.714 5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.663 -3.006 4.500 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.438 -4.387 5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.490 -2.181 5.844 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.988 -3.120 7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.404 -0.624 7.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.249 -1.715 7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.131 -1.144 6.089 1.00 0.00 H new ATOM 564 N VAL A 41 -7.251 -6.015 8.109 1.00 0.00 N ATOM 565 CA VAL A 41 -8.614 -6.424 7.918 1.00 0.00 C ATOM 566 C VAL A 41 -9.332 -5.137 7.659 1.00 0.00 C ATOM 567 O VAL A 41 -9.007 -4.125 8.273 1.00 0.00 O ATOM 568 CB VAL A 41 -9.209 -7.128 9.135 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.417 -7.973 8.681 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.140 -8.012 9.816 1.00 0.00 C ATOM 0 H VAL A 41 -7.089 -5.479 8.961 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.699 -7.152 7.112 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.543 -6.390 9.864 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.850 -8.481 9.543 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.166 -7.323 8.228 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.090 -8.713 7.951 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.577 -8.509 10.682 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.784 -8.762 9.109 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.304 -7.390 10.137 1.00 0.00 H new ATOM 580 N GLY A 42 -10.302 -5.138 6.731 1.00 0.00 N ATOM 581 CA GLY A 42 -11.056 -3.962 6.405 1.00 0.00 C ATOM 582 C GLY A 42 -11.298 -4.112 4.951 1.00 0.00 C ATOM 583 O GLY A 42 -12.423 -4.333 4.512 1.00 0.00 O ATOM 0 H GLY A 42 -10.570 -5.965 6.197 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.989 -3.913 6.966 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.500 -3.052 6.630 1.00 0.00 H new ATOM 587 N HIS A 43 -10.205 -4.045 4.163 1.00 0.00 N ATOM 588 CA HIS A 43 -10.252 -4.328 2.754 1.00 0.00 C ATOM 589 C HIS A 43 -9.808 -5.759 2.589 1.00 0.00 C ATOM 590 O HIS A 43 -10.642 -6.633 2.373 1.00 0.00 O ATOM 591 CB HIS A 43 -9.394 -3.360 1.907 1.00 0.00 C ATOM 592 CG HIS A 43 -9.993 -1.975 1.786 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.280 -0.896 1.325 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.259 -1.545 2.001 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.090 0.154 1.275 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.297 -0.212 1.680 1.00 0.00 N ATOM 0 H HIS A 43 -9.278 -3.792 4.505 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.267 -4.183 2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.402 -3.281 2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.263 -3.780 0.910 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.085 -2.141 2.359 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.810 1.147 0.956 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -12.115 0.394 1.742 1.00 0.00 H new ATOM 605 N GLY A 44 -8.502 -6.078 2.692 1.00 0.00 N ATOM 606 CA GLY A 44 -8.084 -7.416 2.403 1.00 0.00 C ATOM 607 C GLY A 44 -6.611 -7.303 2.419 1.00 0.00 C ATOM 608 O GLY A 44 -6.090 -6.346 2.996 1.00 0.00 O ATOM 0 H GLY A 44 -7.759 -5.434 2.965 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.445 -8.124 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.454 -7.757 1.436 1.00 0.00 H new ATOM 612 N LEU A 45 -5.913 -8.265 1.762 1.00 0.00 N ATOM 613 CA LEU A 45 -4.471 -8.391 1.786 1.00 0.00 C ATOM 614 C LEU A 45 -3.908 -7.225 1.029 1.00 0.00 C ATOM 615 O LEU A 45 -4.471 -6.822 0.011 1.00 0.00 O ATOM 616 CB LEU A 45 -3.977 -9.747 1.199 1.00 0.00 C ATOM 617 CG LEU A 45 -2.584 -10.239 1.686 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.550 -11.777 1.802 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.412 -9.774 0.803 1.00 0.00 C ATOM 0 H LEU A 45 -6.367 -8.980 1.194 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.122 -8.384 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.714 -10.513 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.949 -9.660 0.113 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.449 -9.782 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.565 -12.094 2.144 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.305 -12.105 2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.756 -12.220 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.476 -10.158 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.549 -10.150 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.380 -8.685 0.785 1.00 0.00 H new ATOM 631 N ALA A 46 -2.837 -6.614 1.571 1.00 0.00 N ATOM 632 CA ALA A 46 -2.427 -5.303 1.178 1.00 0.00 C ATOM 633 C ALA A 46 -0.941 -5.392 1.088 1.00 0.00 C ATOM 634 O ALA A 46 -0.380 -6.461 1.332 1.00 0.00 O ATOM 635 CB ALA A 46 -2.867 -4.267 2.227 1.00 0.00 C ATOM 0 H ALA A 46 -2.250 -7.036 2.290 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.872 -4.984 0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.547 -3.273 1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.953 -4.285 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.413 -4.507 3.188 1.00 0.00 H new ATOM 641 N CYS A 47 -0.246 -4.283 0.750 1.00 0.00 N ATOM 642 CA CYS A 47 1.196 -4.328 0.670 1.00 0.00 C ATOM 643 C CYS A 47 1.575 -3.354 1.738 1.00 0.00 C ATOM 644 O CYS A 47 0.702 -2.671 2.267 1.00 0.00 O ATOM 645 CB CYS A 47 1.736 -3.995 -0.752 1.00 0.00 C ATOM 646 SG CYS A 47 3.549 -3.831 -0.890 1.00 0.00 S ATOM 0 H CYS A 47 -0.664 -3.377 0.537 1.00 0.00 H new ATOM 0 HA CYS A 47 1.633 -5.314 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.407 -4.775 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.279 -3.064 -1.086 1.00 0.00 H new ATOM 651 N TRP A 48 2.863 -3.264 2.120 1.00 0.00 N ATOM 652 CA TRP A 48 3.322 -2.394 3.166 1.00 0.00 C ATOM 653 C TRP A 48 4.492 -1.713 2.529 1.00 0.00 C ATOM 654 O TRP A 48 5.134 -2.305 1.661 1.00 0.00 O ATOM 655 CB TRP A 48 3.695 -3.191 4.456 1.00 0.00 C ATOM 656 CG TRP A 48 4.518 -2.448 5.492 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.864 -2.234 5.459 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.018 -1.728 6.632 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.231 -1.360 6.444 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.112 -1.024 7.181 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.746 -1.624 7.183 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.942 -0.174 8.271 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.579 -0.789 8.299 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.659 -0.066 8.827 1.00 0.00 C ATOM 0 H TRP A 48 3.609 -3.811 1.690 1.00 0.00 H new ATOM 0 HA TRP A 48 2.571 -1.686 3.517 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.772 -3.527 4.929 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.245 -4.084 4.159 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.544 -2.690 4.755 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.176 -1.013 6.608 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.912 -2.169 6.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.773 0.385 8.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.605 -0.702 8.758 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.500 0.584 9.675 1.00 0.00 H new ATOM 675 N CYS A 49 4.789 -0.457 2.937 1.00 0.00 N ATOM 676 CA CYS A 49 5.929 0.277 2.459 1.00 0.00 C ATOM 677 C CYS A 49 6.340 1.099 3.635 1.00 0.00 C ATOM 678 O CYS A 49 5.510 1.404 4.493 1.00 0.00 O ATOM 679 CB CYS A 49 5.637 1.238 1.290 1.00 0.00 C ATOM 680 SG CYS A 49 5.553 0.380 -0.306 1.00 0.00 S ATOM 0 H CYS A 49 4.225 0.058 3.613 1.00 0.00 H new ATOM 0 HA CYS A 49 6.674 -0.422 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.694 1.752 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.414 2.002 1.248 1.00 0.00 H new ATOM 685 N ASN A 50 7.638 1.462 3.687 1.00 0.00 N ATOM 686 CA ASN A 50 8.191 2.331 4.690 1.00 0.00 C ATOM 687 C ASN A 50 8.765 3.480 3.924 1.00 0.00 C ATOM 688 O ASN A 50 9.469 3.265 2.934 1.00 0.00 O ATOM 689 CB ASN A 50 9.382 1.737 5.491 1.00 0.00 C ATOM 690 CG ASN A 50 8.920 0.619 6.429 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.808 -0.543 6.026 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.632 0.967 7.717 1.00 0.00 N ATOM 0 H ASN A 50 8.328 1.140 3.008 1.00 0.00 H new ATOM 0 HA ASN A 50 7.401 2.556 5.406 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.130 1.349 4.800 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.862 2.525 6.071 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.314 0.258 8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.735 1.936 8.019 1.00 0.00 H new ATOM 699 N ALA A 51 8.489 4.714 4.408 1.00 0.00 N ATOM 700 CA ALA A 51 9.070 5.963 3.980 1.00 0.00 C ATOM 701 C ALA A 51 8.527 6.341 2.643 1.00 0.00 C ATOM 702 O ALA A 51 9.280 6.535 1.693 1.00 0.00 O ATOM 703 CB ALA A 51 10.613 6.028 3.995 1.00 0.00 C ATOM 0 H ALA A 51 7.808 4.848 5.155 1.00 0.00 H new ATOM 0 HA ALA A 51 8.773 6.692 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.939 7.011 3.655 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.975 5.856 5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 51 11.016 5.263 3.332 1.00 0.00 H new ATOM 709 N LEU A 52 7.185 6.468 2.562 1.00 0.00 N ATOM 710 CA LEU A 52 6.519 6.891 1.351 1.00 0.00 C ATOM 711 C LEU A 52 6.288 8.366 1.489 1.00 0.00 C ATOM 712 O LEU A 52 5.970 8.789 2.602 1.00 0.00 O ATOM 713 CB LEU A 52 5.103 6.297 1.152 1.00 0.00 C ATOM 714 CG LEU A 52 5.086 4.855 0.617 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.676 4.274 0.784 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.540 4.774 -0.855 1.00 0.00 C ATOM 0 H LEU A 52 6.553 6.277 3.339 1.00 0.00 H new ATOM 0 HA LEU A 52 7.149 6.572 0.520 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.574 6.324 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.549 6.934 0.462 1.00 0.00 H new ATOM 0 HG LEU A 52 5.799 4.267 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.657 3.252 0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.404 4.276 1.840 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.964 4.881 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.511 3.737 -1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.873 5.373 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.557 5.156 -0.944 1.00 0.00 H new ATOM 728 N PRO A 53 6.370 9.176 0.439 1.00 0.00 N ATOM 729 CA PRO A 53 6.025 10.586 0.510 1.00 0.00 C ATOM 730 C PRO A 53 4.554 10.810 0.764 1.00 0.00 C ATOM 731 O PRO A 53 3.748 9.896 0.590 1.00 0.00 O ATOM 732 CB PRO A 53 6.388 11.140 -0.877 1.00 0.00 C ATOM 733 CG PRO A 53 7.501 10.208 -1.374 1.00 0.00 C ATOM 734 CD PRO A 53 7.088 8.853 -0.798 1.00 0.00 C ATOM 0 HA PRO A 53 6.551 11.071 1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.529 11.128 -1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.731 12.173 -0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.554 10.186 -2.462 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.481 10.520 -1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.452 8.305 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.957 8.226 -0.599 1.00 0.00 H new ATOM 742 N ASP A 54 4.200 12.042 1.164 1.00 0.00 N ATOM 743 CA ASP A 54 2.878 12.431 1.587 1.00 0.00 C ATOM 744 C ASP A 54 1.838 12.328 0.505 1.00 0.00 C ATOM 745 O ASP A 54 0.660 12.148 0.793 1.00 0.00 O ATOM 746 CB ASP A 54 2.854 13.902 2.054 1.00 0.00 C ATOM 747 CG ASP A 54 3.770 14.084 3.265 1.00 0.00 C ATOM 748 OD1 ASP A 54 5.000 14.269 3.057 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.255 14.034 4.414 1.00 0.00 O ATOM 0 H ASP A 54 4.867 12.813 1.197 1.00 0.00 H new ATOM 0 HA ASP A 54 2.640 11.735 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.177 14.555 1.243 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.836 14.193 2.311 1.00 0.00 H new ATOM 754 N ASN A 55 2.232 12.460 -0.778 1.00 0.00 N ATOM 755 CA ASN A 55 1.277 12.484 -1.866 1.00 0.00 C ATOM 756 C ASN A 55 1.120 11.109 -2.452 1.00 0.00 C ATOM 757 O ASN A 55 0.593 10.961 -3.553 1.00 0.00 O ATOM 758 CB ASN A 55 1.617 13.505 -2.990 1.00 0.00 C ATOM 759 CG ASN A 55 2.987 13.236 -3.621 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.009 13.393 -2.943 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.006 12.808 -4.913 1.00 0.00 N ATOM 0 H ASN A 55 3.205 12.550 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 55 0.337 12.819 -1.428 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.849 13.462 -3.762 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.600 14.514 -2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.895 12.599 -5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.132 12.696 -5.426 1.00 0.00 H new ATOM 768 N VAL A 56 1.551 10.064 -1.717 1.00 0.00 N ATOM 769 CA VAL A 56 1.244 8.707 -2.061 1.00 0.00 C ATOM 770 C VAL A 56 0.066 8.420 -1.186 1.00 0.00 C ATOM 771 O VAL A 56 0.147 8.567 0.030 1.00 0.00 O ATOM 772 CB VAL A 56 2.365 7.726 -1.752 1.00 0.00 C ATOM 773 CG1 VAL A 56 2.018 6.347 -2.358 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.682 8.309 -2.305 1.00 0.00 C ATOM 0 H VAL A 56 2.119 10.162 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 56 1.074 8.592 -3.132 1.00 0.00 H new ATOM 0 HB VAL A 56 2.486 7.579 -0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.819 5.641 -2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.086 5.984 -1.926 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.904 6.442 -3.438 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.501 7.621 -2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.594 8.449 -3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.883 9.269 -1.829 1.00 0.00 H new ATOM 784 N GLY A 57 -1.079 8.022 -1.771 1.00 0.00 N ATOM 785 CA GLY A 57 -2.247 7.714 -0.988 1.00 0.00 C ATOM 786 C GLY A 57 -2.153 6.253 -0.723 1.00 0.00 C ATOM 787 O GLY A 57 -1.598 5.509 -1.531 1.00 0.00 O ATOM 0 H GLY A 57 -1.201 7.913 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.262 8.284 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.161 7.960 -1.528 1.00 0.00 H new ATOM 791 N ILE A 58 -2.663 5.820 0.439 1.00 0.00 N ATOM 792 CA ILE A 58 -2.457 4.496 0.941 1.00 0.00 C ATOM 793 C ILE A 58 -3.778 4.132 1.536 1.00 0.00 C ATOM 794 O ILE A 58 -4.805 4.601 1.046 1.00 0.00 O ATOM 795 CB ILE A 58 -1.305 4.421 1.927 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.378 5.446 3.081 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.001 4.564 1.122 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.287 5.202 4.124 1.00 0.00 C ATOM 0 H ILE A 58 -3.235 6.404 1.049 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.157 3.792 0.165 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.354 3.458 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.278 6.454 2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.357 5.388 3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.852 4.515 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.067 3.756 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.003 5.522 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.372 5.943 4.919 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.403 4.203 4.545 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.692 5.286 3.653 1.00 0.00 H new ATOM 810 N ILE A 59 -3.800 3.283 2.594 1.00 0.00 N ATOM 811 CA ILE A 59 -5.014 2.913 3.277 1.00 0.00 C ATOM 812 C ILE A 59 -5.463 4.128 4.043 1.00 0.00 C ATOM 813 O ILE A 59 -4.774 4.633 4.926 1.00 0.00 O ATOM 814 CB ILE A 59 -4.927 1.719 4.224 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.007 0.590 3.701 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.365 1.215 4.479 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.499 -0.140 2.457 1.00 0.00 C ATOM 0 H ILE A 59 -2.962 2.848 2.980 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.716 2.584 2.511 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.464 2.041 5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.027 1.015 3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.870 -0.141 4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.336 0.360 5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.956 2.013 4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.819 0.916 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.779 -0.909 2.178 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.463 -0.604 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.607 0.570 1.637 1.00 0.00 H new ATOM 829 N VAL A 60 -6.631 4.639 3.635 1.00 0.00 N ATOM 830 CA VAL A 60 -7.162 5.928 3.986 1.00 0.00 C ATOM 831 C VAL A 60 -8.594 5.597 4.388 1.00 0.00 C ATOM 832 O VAL A 60 -9.527 6.400 4.421 1.00 0.00 O ATOM 833 CB VAL A 60 -6.920 6.814 2.753 1.00 0.00 C ATOM 834 CG1 VAL A 60 -8.154 7.547 2.210 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.743 7.759 3.067 1.00 0.00 C ATOM 0 H VAL A 60 -7.254 4.120 3.016 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.727 6.494 4.810 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.667 6.157 1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.871 8.142 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.911 6.819 1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.558 8.202 2.983 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.551 8.399 2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.992 8.376 3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -4.852 7.170 3.287 1.00 0.00 H new ATOM 845 N GLU A 61 -8.776 4.314 4.744 1.00 0.00 N ATOM 846 CA GLU A 61 -10.022 3.675 5.076 1.00 0.00 C ATOM 847 C GLU A 61 -10.584 4.273 6.329 1.00 0.00 C ATOM 848 O GLU A 61 -9.875 4.566 7.288 1.00 0.00 O ATOM 849 CB GLU A 61 -9.911 2.134 5.149 1.00 0.00 C ATOM 850 CG GLU A 61 -11.198 1.385 5.538 1.00 0.00 C ATOM 851 CD GLU A 61 -10.949 -0.122 5.487 1.00 0.00 C ATOM 852 OE1 GLU A 61 -9.945 -0.581 6.093 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.762 -0.833 4.838 1.00 0.00 O ATOM 0 H GLU A 61 -7.990 3.667 4.806 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.722 3.866 4.263 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -9.579 1.767 4.178 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.133 1.879 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -11.513 1.678 6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.007 1.653 4.858 1.00 0.00 H new ATOM 860 N GLY A 62 -11.896 4.544 6.254 1.00 0.00 N ATOM 861 CA GLY A 62 -12.602 5.481 7.076 1.00 0.00 C ATOM 862 C GLY A 62 -13.626 5.920 6.086 1.00 0.00 C ATOM 863 O GLY A 62 -14.824 5.934 6.359 1.00 0.00 O ATOM 0 H GLY A 62 -12.504 4.081 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -13.040 5.020 7.961 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.971 6.299 7.422 1.00 0.00 H new ATOM 867 N GLU A 63 -13.138 6.196 4.854 1.00 0.00 N ATOM 868 CA GLU A 63 -13.923 6.163 3.644 1.00 0.00 C ATOM 869 C GLU A 63 -13.579 4.805 3.059 1.00 0.00 C ATOM 870 O GLU A 63 -13.115 3.924 3.786 1.00 0.00 O ATOM 871 CB GLU A 63 -13.582 7.348 2.695 1.00 0.00 C ATOM 872 CG GLU A 63 -14.617 7.687 1.599 1.00 0.00 C ATOM 873 CD GLU A 63 -15.985 7.991 2.211 1.00 0.00 C ATOM 874 OE1 GLU A 63 -16.078 8.978 2.989 1.00 0.00 O ATOM 875 OE2 GLU A 63 -16.952 7.244 1.907 1.00 0.00 O ATOM 0 H GLU A 63 -12.164 6.451 4.693 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.993 6.282 3.813 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.430 8.238 3.305 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -12.632 7.130 2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.273 8.546 1.023 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -14.703 6.851 0.904 1.00 0.00 H new ATOM 882 N LYS A 64 -13.779 4.578 1.748 1.00 0.00 N ATOM 883 CA LYS A 64 -13.663 3.273 1.151 1.00 0.00 C ATOM 884 C LYS A 64 -12.930 3.511 -0.133 1.00 0.00 C ATOM 885 O LYS A 64 -12.345 4.577 -0.320 1.00 0.00 O ATOM 886 CB LYS A 64 -15.044 2.608 0.883 1.00 0.00 C ATOM 887 CG LYS A 64 -15.077 1.080 1.089 1.00 0.00 C ATOM 888 CD LYS A 64 -15.006 0.662 2.569 1.00 0.00 C ATOM 889 CE LYS A 64 -14.976 -0.859 2.787 1.00 0.00 C ATOM 890 NZ LYS A 64 -16.211 -1.501 2.280 1.00 0.00 N ATOM 0 H LYS A 64 -14.027 5.312 1.085 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.145 2.583 1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.785 3.065 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.345 2.829 -0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.991 0.681 0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.242 0.630 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.115 1.101 3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.865 1.077 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.109 -1.284 2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -14.862 -1.074 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.191 -2.517 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.040 -1.064 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.271 -1.373 1.250 1.00 0.00 H new ATOM 904 N CYS A 65 -12.952 2.505 -1.026 1.00 0.00 N ATOM 905 CA CYS A 65 -12.279 2.475 -2.296 1.00 0.00 C ATOM 906 C CYS A 65 -13.138 3.217 -3.271 1.00 0.00 C ATOM 907 O CYS A 65 -14.365 3.182 -3.185 1.00 0.00 O ATOM 908 CB CYS A 65 -12.101 0.995 -2.764 1.00 0.00 C ATOM 909 SG CYS A 65 -11.401 0.702 -4.425 1.00 0.00 S ATOM 0 H CYS A 65 -13.478 1.649 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.292 2.933 -2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.464 0.489 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.077 0.512 -2.722 1.00 0.00 H new ATOM 914 N HIS A 66 -12.501 3.881 -4.252 1.00 0.00 N ATOM 915 CA HIS A 66 -13.174 4.373 -5.410 1.00 0.00 C ATOM 916 C HIS A 66 -12.100 4.078 -6.396 1.00 0.00 C ATOM 917 O HIS A 66 -10.953 3.934 -5.978 1.00 0.00 O ATOM 918 CB HIS A 66 -13.506 5.884 -5.357 1.00 0.00 C ATOM 919 CG HIS A 66 -12.348 6.784 -5.003 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.615 7.459 -5.944 1.00 0.00 N ATOM 921 CD2 HIS A 66 -11.828 7.100 -3.793 1.00 0.00 C ATOM 922 CE1 HIS A 66 -10.684 8.166 -5.319 1.00 0.00 C ATOM 923 NE2 HIS A 66 -10.791 7.964 -4.013 1.00 0.00 N ATOM 0 H HIS A 66 -11.500 4.079 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.157 3.938 -5.594 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.898 6.188 -6.328 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.302 6.039 -4.629 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.168 6.738 -2.834 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -9.955 8.804 -5.797 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.200 8.382 -3.294 1.00 0.00 H new ATOM 932 N SER A 67 -12.420 3.920 -7.688 1.00 0.00 N ATOM 933 CA SER A 67 -11.485 3.631 -8.729 1.00 0.00 C ATOM 934 C SER A 67 -12.512 3.581 -9.862 1.00 0.00 C ATOM 935 O SER A 67 -13.706 3.742 -9.563 1.00 0.00 O ATOM 936 CB SER A 67 -10.765 2.262 -8.607 1.00 0.00 C ATOM 937 OG SER A 67 -9.751 2.334 -7.616 1.00 0.00 O ATOM 0 H SER A 67 -13.379 3.997 -8.026 1.00 0.00 H new ATOM 0 HA SER A 67 -10.647 4.325 -8.794 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.484 1.485 -8.347 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.328 1.984 -9.566 1.00 0.00 H new ATOM 0 HG SER A 67 -9.857 3.160 -7.099 1.00 0.00 H new HETATM 943 N NH2 A 68 -12.059 3.368 -11.123 1.00 0.00 N TER 946 NH2 A 68