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+ -107:sc= -0.145 (180deg=-0.335) USER MOD Single : A 5 TYR OH : rot 144:sc= 1.28 USER MOD Single : A 8 GLN : amide:sc= 1.05 K(o=1.1,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.663 K(o=0.66,f=-6.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0.221 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0979 USER MOD Single : A 25 THR OG1 : rot 44:sc= 1.29 USER MOD Single : A 28 LYS NZ :NH3+ 173:sc=-0.00276 (180deg=-0.0672) USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.0684 (180deg=-0.643) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0228 USER MOD Single : A 34 SER OG : rot 9:sc= 1.17 USER MOD Single : A 36 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.19) USER MOD Single : A 40 LYS NZ :NH3+ -113:sc= 0.0355 (180deg=-0.0291) USER MOD Single : A 43 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-1.9) USER MOD Single : A 50 ASN : amide:sc= 0.979 K(o=0.98,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= 0.47 K(o=0.47,f=-4.2!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -2.57! K(o=-2.6!,f=-1.7) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.495 12.287 4.957 1.00 0.00 N ATOM 2 CA VAL A 1 7.083 10.955 4.448 1.00 0.00 C ATOM 3 C VAL A 1 6.109 10.307 5.397 1.00 0.00 C ATOM 4 O VAL A 1 5.902 10.781 6.516 1.00 0.00 O ATOM 5 CB VAL A 1 8.294 10.049 4.183 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.123 10.625 3.015 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.160 9.833 5.447 1.00 0.00 C ATOM 0 H1 VAL A 1 7.046 13.031 4.386 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.199 12.386 5.949 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.529 12.378 4.894 1.00 0.00 H new ATOM 0 HA VAL A 1 6.581 11.102 3.491 1.00 0.00 H new ATOM 0 HB VAL A 1 7.925 9.062 3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.983 9.982 2.827 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.504 10.674 2.119 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.468 11.626 3.273 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.003 9.185 5.204 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.532 10.794 5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.557 9.367 6.226 1.00 0.00 H new ATOM 19 N ARG A 2 5.476 9.194 4.950 1.00 0.00 N ATOM 20 CA ARG A 2 4.625 8.382 5.786 1.00 0.00 C ATOM 21 C ARG A 2 5.270 7.028 5.818 1.00 0.00 C ATOM 22 O ARG A 2 6.217 6.765 5.075 1.00 0.00 O ATOM 23 CB ARG A 2 3.162 8.227 5.275 1.00 0.00 C ATOM 24 CG ARG A 2 2.998 7.630 3.858 1.00 0.00 C ATOM 25 CD ARG A 2 2.611 8.638 2.759 1.00 0.00 C ATOM 26 NE ARG A 2 1.116 8.831 2.705 1.00 0.00 N ATOM 27 CZ ARG A 2 0.448 9.877 3.281 1.00 0.00 C ATOM 28 NH1 ARG A 2 1.102 10.854 3.971 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.910 9.951 3.142 1.00 0.00 N ATOM 0 H ARG A 2 5.557 8.852 3.992 1.00 0.00 H new ATOM 0 HA ARG A 2 4.537 8.865 6.759 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.618 7.597 5.978 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.687 9.208 5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.934 7.149 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.238 6.850 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.098 9.594 2.950 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.971 8.284 1.793 1.00 0.00 H new ATOM 0 HE ARG A 2 0.565 8.134 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.117 10.817 4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.577 11.622 4.390 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.409 9.234 2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.425 10.724 3.565 1.00 0.00 H new ATOM 43 N ASP A 3 4.733 6.117 6.654 1.00 0.00 N ATOM 44 CA ASP A 3 4.992 4.707 6.565 1.00 0.00 C ATOM 45 C ASP A 3 3.556 4.320 6.607 1.00 0.00 C ATOM 46 O ASP A 3 2.795 4.999 7.302 1.00 0.00 O ATOM 47 CB ASP A 3 5.724 4.061 7.773 1.00 0.00 C ATOM 48 CG ASP A 3 7.012 4.821 8.092 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.920 4.852 7.219 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.108 5.377 9.217 1.00 0.00 O ATOM 0 H ASP A 3 4.100 6.367 7.414 1.00 0.00 H new ATOM 0 HA ASP A 3 5.636 4.415 5.736 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.069 4.062 8.645 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.956 3.020 7.550 1.00 0.00 H new ATOM 55 N GLY A 4 3.107 3.326 5.823 1.00 0.00 N ATOM 56 CA GLY A 4 1.712 2.999 5.862 1.00 0.00 C ATOM 57 C GLY A 4 1.623 1.645 5.280 1.00 0.00 C ATOM 58 O GLY A 4 2.613 1.143 4.746 1.00 0.00 O ATOM 0 H GLY A 4 3.677 2.768 5.187 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.331 3.016 6.883 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.122 3.715 5.289 1.00 0.00 H new ATOM 62 N TYR A 5 0.400 1.070 5.279 1.00 0.00 N ATOM 63 CA TYR A 5 0.052 0.012 4.369 1.00 0.00 C ATOM 64 C TYR A 5 -0.332 0.792 3.150 1.00 0.00 C ATOM 65 O TYR A 5 -1.123 1.723 3.256 1.00 0.00 O ATOM 66 CB TYR A 5 -1.174 -0.828 4.783 1.00 0.00 C ATOM 67 CG TYR A 5 -0.844 -1.809 5.864 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.846 -1.422 7.215 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.613 -3.156 5.539 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.660 -2.370 8.228 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.447 -4.105 6.551 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.500 -3.721 7.896 1.00 0.00 C ATOM 73 OH TYR A 5 -0.499 -4.703 8.912 1.00 0.00 O ATOM 0 H TYR A 5 -0.352 1.340 5.913 1.00 0.00 H new ATOM 0 HA TYR A 5 0.868 -0.706 4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.968 -0.165 5.126 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.557 -1.362 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.992 -0.384 7.474 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.564 -3.459 4.504 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.640 -2.060 9.262 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.277 -5.140 6.294 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.940 -5.514 8.583 1.00 0.00 H new ATOM 83 N ILE A 6 0.257 0.489 1.980 1.00 0.00 N ATOM 84 CA ILE A 6 0.083 1.282 0.797 1.00 0.00 C ATOM 85 C ILE A 6 -1.107 0.690 0.102 1.00 0.00 C ATOM 86 O ILE A 6 -1.303 -0.539 0.066 1.00 0.00 O ATOM 87 CB ILE A 6 1.322 1.459 -0.091 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.105 2.538 -1.191 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.815 0.112 -0.644 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.248 2.667 -2.204 1.00 0.00 C ATOM 0 H ILE A 6 0.865 -0.320 1.850 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.086 2.324 1.069 1.00 0.00 H new ATOM 0 HB ILE A 6 2.127 1.842 0.536 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.186 2.307 -1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.957 3.504 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.693 0.275 -1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.075 -0.548 0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.026 -0.347 -1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.005 3.443 -2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.168 2.933 -1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.385 1.717 -2.721 1.00 0.00 H new ATOM 102 N ALA A 7 -1.939 1.642 -0.378 1.00 0.00 N ATOM 103 CA ALA A 7 -3.163 1.452 -1.087 1.00 0.00 C ATOM 104 C ALA A 7 -2.862 1.558 -2.542 1.00 0.00 C ATOM 105 O ALA A 7 -1.754 1.293 -2.988 1.00 0.00 O ATOM 106 CB ALA A 7 -4.218 2.526 -0.743 1.00 0.00 C ATOM 0 H ALA A 7 -1.728 2.632 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.570 0.480 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.130 2.335 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.439 2.490 0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.831 3.512 -1.000 1.00 0.00 H new ATOM 112 N GLN A 8 -3.866 2.006 -3.308 1.00 0.00 N ATOM 113 CA GLN A 8 -3.744 2.471 -4.648 1.00 0.00 C ATOM 114 C GLN A 8 -4.253 3.836 -4.327 1.00 0.00 C ATOM 115 O GLN A 8 -5.135 3.901 -3.464 1.00 0.00 O ATOM 116 CB GLN A 8 -4.676 1.731 -5.628 1.00 0.00 C ATOM 117 CG GLN A 8 -4.268 0.256 -5.741 1.00 0.00 C ATOM 118 CD GLN A 8 -5.342 -0.515 -6.502 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.421 -0.409 -7.730 1.00 0.00 O ATOM 120 NE2 GLN A 8 -6.174 -1.302 -5.764 1.00 0.00 N ATOM 0 H GLN A 8 -4.827 2.046 -2.967 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.775 2.369 -5.137 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.708 1.805 -5.285 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.632 2.204 -6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.311 0.171 -6.256 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.134 -0.172 -4.747 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.063 -1.352 -4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.907 -1.841 -6.224 1.00 0.00 H new ATOM 129 N PRO A 9 -3.697 4.910 -4.873 1.00 0.00 N ATOM 130 CA PRO A 9 -3.388 6.108 -4.098 1.00 0.00 C ATOM 131 C PRO A 9 -4.559 7.035 -3.915 1.00 0.00 C ATOM 132 O PRO A 9 -4.350 8.237 -3.774 1.00 0.00 O ATOM 133 CB PRO A 9 -2.266 6.784 -4.913 1.00 0.00 C ATOM 134 CG PRO A 9 -2.483 6.299 -6.348 1.00 0.00 C ATOM 135 CD PRO A 9 -2.938 4.862 -6.125 1.00 0.00 C ATOM 0 HA PRO A 9 -3.102 5.854 -3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.329 7.870 -4.848 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.281 6.499 -4.543 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.236 6.890 -6.870 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.569 6.352 -6.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.555 4.508 -6.951 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.088 4.183 -6.049 1.00 0.00 H new ATOM 143 N GLU A 10 -5.771 6.477 -3.867 1.00 0.00 N ATOM 144 CA GLU A 10 -7.014 7.136 -3.644 1.00 0.00 C ATOM 145 C GLU A 10 -7.323 6.719 -2.244 1.00 0.00 C ATOM 146 O GLU A 10 -6.916 7.353 -1.276 1.00 0.00 O ATOM 147 CB GLU A 10 -8.039 6.612 -4.676 1.00 0.00 C ATOM 148 CG GLU A 10 -7.805 7.162 -6.093 1.00 0.00 C ATOM 149 CD GLU A 10 -8.229 8.629 -6.140 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.439 8.884 -6.382 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.356 9.513 -5.934 1.00 0.00 O ATOM 0 H GLU A 10 -5.894 5.473 -3.996 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.017 8.220 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.994 5.523 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.044 6.881 -4.350 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.754 7.066 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.375 6.583 -6.819 1.00 0.00 H new ATOM 158 N ASN A 11 -8.018 5.589 -2.107 1.00 0.00 N ATOM 159 CA ASN A 11 -8.151 4.865 -0.896 1.00 0.00 C ATOM 160 C ASN A 11 -8.463 3.608 -1.610 1.00 0.00 C ATOM 161 O ASN A 11 -9.169 3.685 -2.616 1.00 0.00 O ATOM 162 CB ASN A 11 -9.361 5.256 -0.026 1.00 0.00 C ATOM 163 CG ASN A 11 -9.411 4.383 1.229 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.451 3.689 1.589 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.547 4.512 1.974 1.00 0.00 N ATOM 0 H ASN A 11 -8.515 5.156 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.325 4.943 -0.189 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.292 6.307 0.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.282 5.139 -0.597 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.629 4.026 2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.314 5.095 1.638 1.00 0.00 H new ATOM 172 N CYS A 12 -7.898 2.491 -1.158 1.00 0.00 N ATOM 173 CA CYS A 12 -8.086 1.169 -1.690 1.00 0.00 C ATOM 174 C CYS A 12 -7.127 0.464 -0.796 1.00 0.00 C ATOM 175 O CYS A 12 -6.706 1.039 0.207 1.00 0.00 O ATOM 176 CB CYS A 12 -7.662 0.945 -3.178 1.00 0.00 C ATOM 177 SG CYS A 12 -8.917 1.354 -4.423 1.00 0.00 S ATOM 0 H CYS A 12 -7.260 2.499 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.133 0.866 -1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.772 1.541 -3.377 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.380 -0.100 -3.303 1.00 0.00 H new ATOM 182 N VAL A 13 -6.723 -0.768 -1.160 1.00 0.00 N ATOM 183 CA VAL A 13 -5.544 -1.411 -0.679 1.00 0.00 C ATOM 184 C VAL A 13 -4.827 -1.599 -1.979 1.00 0.00 C ATOM 185 O VAL A 13 -5.471 -1.529 -3.028 1.00 0.00 O ATOM 186 CB VAL A 13 -5.781 -2.760 -0.016 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.496 -2.564 1.337 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.564 -3.714 -0.947 1.00 0.00 C ATOM 0 H VAL A 13 -7.246 -1.341 -1.822 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.035 -0.843 0.100 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.816 -3.230 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.662 -3.534 1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.878 -1.948 1.989 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.455 -2.071 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.717 -4.669 -0.444 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.531 -3.273 -1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.997 -3.874 -1.864 1.00 0.00 H new ATOM 198 N TYR A 14 -3.498 -1.869 -1.961 1.00 0.00 N ATOM 199 CA TYR A 14 -2.834 -2.422 -3.122 1.00 0.00 C ATOM 200 C TYR A 14 -3.107 -3.892 -2.990 1.00 0.00 C ATOM 201 O TYR A 14 -3.509 -4.354 -1.926 1.00 0.00 O ATOM 202 CB TYR A 14 -1.291 -2.169 -3.204 1.00 0.00 C ATOM 203 CG TYR A 14 -0.832 -1.463 -4.470 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.325 -1.814 -5.742 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.162 -0.464 -4.398 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.876 -1.160 -6.896 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.607 0.198 -5.547 1.00 0.00 C ATOM 208 CZ TYR A 14 0.085 -0.146 -6.798 1.00 0.00 C ATOM 209 OH TYR A 14 0.526 0.545 -7.947 1.00 0.00 O ATOM 0 H TYR A 14 -2.890 -1.709 -1.158 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.208 -1.950 -4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.987 -1.575 -2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.775 -3.126 -3.130 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.061 -2.600 -5.829 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.587 -0.206 -3.439 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.271 -1.438 -7.862 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.353 0.975 -5.468 1.00 0.00 H new ATOM 0 HH TYR A 14 1.193 1.215 -7.690 1.00 0.00 H new ATOM 219 N HIS A 15 -2.901 -4.680 -4.061 1.00 0.00 N ATOM 220 CA HIS A 15 -3.111 -6.093 -3.974 1.00 0.00 C ATOM 221 C HIS A 15 -1.767 -6.568 -3.563 1.00 0.00 C ATOM 222 O HIS A 15 -0.774 -5.858 -3.722 1.00 0.00 O ATOM 223 CB HIS A 15 -3.575 -6.750 -5.289 1.00 0.00 C ATOM 224 CG HIS A 15 -5.058 -6.587 -5.486 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.664 -5.368 -5.650 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.043 -7.512 -5.415 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.975 -5.556 -5.685 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.232 -6.850 -5.548 1.00 0.00 N ATOM 0 H HIS A 15 -2.594 -4.346 -4.974 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.919 -6.352 -3.290 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.043 -6.304 -6.129 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.321 -7.810 -5.278 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.914 -8.576 -5.279 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.716 -4.780 -5.806 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.158 -7.278 -5.543 1.00 0.00 H new ATOM 237 N CYS A 16 -1.728 -7.756 -2.968 1.00 0.00 N ATOM 238 CA CYS A 16 -0.552 -8.304 -2.415 1.00 0.00 C ATOM 239 C CYS A 16 -1.024 -9.700 -2.407 1.00 0.00 C ATOM 240 O CYS A 16 -2.157 -9.979 -2.810 1.00 0.00 O ATOM 241 CB CYS A 16 -0.239 -7.830 -0.982 1.00 0.00 C ATOM 242 SG CYS A 16 1.415 -7.126 -0.826 1.00 0.00 S ATOM 0 H CYS A 16 -2.546 -8.357 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 16 0.371 -8.060 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.976 -7.085 -0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.337 -8.671 -0.296 1.00 0.00 H new ATOM 247 N PHE A 17 -0.138 -10.598 -1.979 1.00 0.00 N ATOM 248 CA PHE A 17 -0.186 -11.992 -2.201 1.00 0.00 C ATOM 249 C PHE A 17 0.448 -12.381 -0.897 1.00 0.00 C ATOM 250 O PHE A 17 1.015 -11.476 -0.278 1.00 0.00 O ATOM 251 CB PHE A 17 0.759 -12.377 -3.379 1.00 0.00 C ATOM 252 CG PHE A 17 0.676 -11.374 -4.515 1.00 0.00 C ATOM 253 CD1 PHE A 17 -0.467 -11.285 -5.334 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.705 -10.426 -4.692 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.570 -10.285 -6.310 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.605 -9.429 -5.668 1.00 0.00 C ATOM 257 CZ PHE A 17 0.469 -9.363 -6.481 1.00 0.00 C ATOM 0 H PHE A 17 0.678 -10.323 -1.433 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.153 -12.430 -2.447 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.786 -12.434 -3.018 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.495 -13.368 -3.748 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.272 -11.994 -5.208 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.583 -10.470 -4.065 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.452 -10.226 -6.931 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.403 -8.712 -5.793 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.393 -8.600 -7.241 1.00 0.00 H new ATOM 267 N PRO A 18 0.467 -13.602 -0.407 1.00 0.00 N ATOM 268 CA PRO A 18 1.275 -13.970 0.750 1.00 0.00 C ATOM 269 C PRO A 18 2.745 -14.078 0.365 1.00 0.00 C ATOM 270 O PRO A 18 3.386 -15.070 0.697 1.00 0.00 O ATOM 271 CB PRO A 18 0.691 -15.336 1.157 1.00 0.00 C ATOM 272 CG PRO A 18 0.165 -15.938 -0.153 1.00 0.00 C ATOM 273 CD PRO A 18 -0.345 -14.709 -0.909 1.00 0.00 C ATOM 0 HA PRO A 18 1.242 -13.240 1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.451 -15.973 1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.108 -15.223 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.950 -16.455 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.630 -16.662 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.228 -14.830 -1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.405 -14.540 -0.721 1.00 0.00 H new ATOM 281 N GLY A 19 3.318 -13.075 -0.321 1.00 0.00 N ATOM 282 CA GLY A 19 4.673 -13.126 -0.755 1.00 0.00 C ATOM 283 C GLY A 19 4.823 -11.747 -1.266 1.00 0.00 C ATOM 284 O GLY A 19 3.887 -11.213 -1.858 1.00 0.00 O ATOM 0 H GLY A 19 2.831 -12.216 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.364 -13.348 0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.837 -13.878 -1.527 1.00 0.00 H new ATOM 288 N SER A 20 5.979 -11.114 -1.002 1.00 0.00 N ATOM 289 CA SER A 20 6.167 -9.696 -1.162 1.00 0.00 C ATOM 290 C SER A 20 6.700 -9.343 -2.518 1.00 0.00 C ATOM 291 O SER A 20 7.100 -8.196 -2.724 1.00 0.00 O ATOM 292 CB SER A 20 7.183 -9.153 -0.132 1.00 0.00 C ATOM 293 OG SER A 20 6.800 -9.527 1.188 1.00 0.00 O ATOM 0 H SER A 20 6.812 -11.598 -0.667 1.00 0.00 H new ATOM 0 HA SER A 20 5.182 -9.251 -1.020 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.177 -9.541 -0.353 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.241 -8.067 -0.207 1.00 0.00 H new ATOM 0 HG SER A 20 7.453 -9.178 1.830 1.00 0.00 H new ATOM 299 N SER A 21 6.721 -10.301 -3.469 1.00 0.00 N ATOM 300 CA SER A 21 7.399 -10.228 -4.738 1.00 0.00 C ATOM 301 C SER A 21 7.089 -8.983 -5.523 1.00 0.00 C ATOM 302 O SER A 21 7.990 -8.243 -5.912 1.00 0.00 O ATOM 303 CB SER A 21 7.029 -11.466 -5.580 1.00 0.00 C ATOM 304 OG SER A 21 6.937 -12.601 -4.723 1.00 0.00 O ATOM 0 H SER A 21 6.232 -11.187 -3.344 1.00 0.00 H new ATOM 0 HA SER A 21 8.467 -10.198 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.080 -11.303 -6.092 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.782 -11.636 -6.350 1.00 0.00 H new ATOM 0 HG SER A 21 6.700 -13.392 -5.251 1.00 0.00 H new ATOM 310 N GLY A 22 5.782 -8.716 -5.741 1.00 0.00 N ATOM 311 CA GLY A 22 5.357 -7.578 -6.520 1.00 0.00 C ATOM 312 C GLY A 22 5.410 -6.344 -5.680 1.00 0.00 C ATOM 313 O GLY A 22 5.748 -5.267 -6.168 1.00 0.00 O ATOM 0 H GLY A 22 5.018 -9.286 -5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.999 -7.463 -7.393 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.343 -7.735 -6.888 1.00 0.00 H new ATOM 317 N CYS A 23 5.089 -6.483 -4.375 1.00 0.00 N ATOM 318 CA CYS A 23 4.967 -5.397 -3.419 1.00 0.00 C ATOM 319 C CYS A 23 6.261 -4.650 -3.295 1.00 0.00 C ATOM 320 O CYS A 23 6.267 -3.424 -3.332 1.00 0.00 O ATOM 321 CB CYS A 23 4.525 -5.920 -2.029 1.00 0.00 C ATOM 322 SG CYS A 23 4.411 -4.721 -0.653 1.00 0.00 S ATOM 0 H CYS A 23 4.904 -7.395 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 23 4.201 -4.717 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.548 -6.389 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.221 -6.704 -1.731 1.00 0.00 H new ATOM 327 N ASP A 24 7.392 -5.378 -3.199 1.00 0.00 N ATOM 328 CA ASP A 24 8.722 -4.816 -3.096 1.00 0.00 C ATOM 329 C ASP A 24 9.021 -3.950 -4.299 1.00 0.00 C ATOM 330 O ASP A 24 9.499 -2.824 -4.172 1.00 0.00 O ATOM 331 CB ASP A 24 9.787 -5.936 -2.954 1.00 0.00 C ATOM 332 CG ASP A 24 11.127 -5.384 -2.457 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.145 -4.805 -1.337 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.144 -5.546 -3.182 1.00 0.00 O ATOM 0 H ASP A 24 7.388 -6.398 -3.192 1.00 0.00 H new ATOM 0 HA ASP A 24 8.762 -4.196 -2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.426 -6.695 -2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.930 -6.426 -3.917 1.00 0.00 H new ATOM 339 N THR A 25 8.681 -4.427 -5.512 1.00 0.00 N ATOM 340 CA THR A 25 8.835 -3.634 -6.708 1.00 0.00 C ATOM 341 C THR A 25 7.871 -2.460 -6.766 1.00 0.00 C ATOM 342 O THR A 25 8.266 -1.380 -7.200 1.00 0.00 O ATOM 343 CB THR A 25 8.734 -4.472 -7.967 1.00 0.00 C ATOM 344 OG1 THR A 25 7.833 -5.562 -7.801 1.00 0.00 O ATOM 345 CG2 THR A 25 10.126 -5.069 -8.248 1.00 0.00 C ATOM 0 H THR A 25 8.300 -5.360 -5.671 1.00 0.00 H new ATOM 0 HA THR A 25 9.843 -3.222 -6.658 1.00 0.00 H new ATOM 0 HB THR A 25 8.377 -3.836 -8.777 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.022 -5.250 -7.348 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.085 -5.679 -9.151 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.846 -4.263 -8.387 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.433 -5.688 -7.405 1.00 0.00 H new ATOM 353 N LEU A 26 6.601 -2.623 -6.310 1.00 0.00 N ATOM 354 CA LEU A 26 5.618 -1.553 -6.310 1.00 0.00 C ATOM 355 C LEU A 26 6.054 -0.465 -5.376 1.00 0.00 C ATOM 356 O LEU A 26 5.940 0.727 -5.657 1.00 0.00 O ATOM 357 CB LEU A 26 4.215 -1.992 -5.837 1.00 0.00 C ATOM 358 CG LEU A 26 3.465 -2.912 -6.821 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.185 -3.457 -6.160 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.169 -2.204 -8.160 1.00 0.00 C ATOM 0 H LEU A 26 6.249 -3.505 -5.937 1.00 0.00 H new ATOM 0 HA LEU A 26 5.552 -1.224 -7.347 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.313 -2.507 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.611 -1.102 -5.659 1.00 0.00 H new ATOM 0 HG LEU A 26 4.111 -3.757 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.661 -4.106 -6.862 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.450 -4.025 -5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.537 -2.626 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.640 -2.888 -8.824 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.552 -1.324 -7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.106 -1.899 -8.625 1.00 0.00 H new ATOM 372 N CYS A 27 6.599 -0.879 -4.224 1.00 0.00 N ATOM 373 CA CYS A 27 7.048 0.005 -3.189 1.00 0.00 C ATOM 374 C CYS A 27 8.124 0.915 -3.708 1.00 0.00 C ATOM 375 O CYS A 27 8.046 2.126 -3.525 1.00 0.00 O ATOM 376 CB CYS A 27 7.552 -0.767 -1.948 1.00 0.00 C ATOM 377 SG CYS A 27 7.575 0.276 -0.470 1.00 0.00 S ATOM 0 H CYS A 27 6.734 -1.865 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 27 6.192 0.604 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.911 -1.631 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.555 -1.148 -2.140 1.00 0.00 H new ATOM 382 N LYS A 28 9.127 0.370 -4.422 1.00 0.00 N ATOM 383 CA LYS A 28 10.233 1.169 -4.894 1.00 0.00 C ATOM 384 C LYS A 28 9.851 2.051 -6.059 1.00 0.00 C ATOM 385 O LYS A 28 10.422 3.128 -6.223 1.00 0.00 O ATOM 386 CB LYS A 28 11.472 0.320 -5.255 1.00 0.00 C ATOM 387 CG LYS A 28 12.044 -0.391 -4.015 1.00 0.00 C ATOM 388 CD LYS A 28 13.326 -1.209 -4.264 1.00 0.00 C ATOM 389 CE LYS A 28 14.550 -0.390 -4.702 1.00 0.00 C ATOM 390 NZ LYS A 28 14.879 0.660 -3.708 1.00 0.00 N ATOM 0 H LYS A 28 9.179 -0.617 -4.675 1.00 0.00 H new ATOM 0 HA LYS A 28 10.501 1.811 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.202 -0.420 -6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.237 0.959 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.252 0.357 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.280 -1.056 -3.612 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.577 -1.748 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.117 -1.958 -5.028 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.406 -1.052 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.354 0.071 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.776 1.117 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.120 1.371 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.973 0.229 -2.766 1.00 0.00 H new ATOM 404 N GLU A 29 8.868 1.645 -6.902 1.00 0.00 N ATOM 405 CA GLU A 29 8.472 2.488 -8.016 1.00 0.00 C ATOM 406 C GLU A 29 7.562 3.604 -7.557 1.00 0.00 C ATOM 407 O GLU A 29 7.515 4.655 -8.194 1.00 0.00 O ATOM 408 CB GLU A 29 7.837 1.739 -9.214 1.00 0.00 C ATOM 409 CG GLU A 29 6.497 1.053 -8.914 1.00 0.00 C ATOM 410 CD GLU A 29 6.007 0.272 -10.131 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.754 -0.628 -10.597 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.875 0.562 -10.602 1.00 0.00 O ATOM 0 H GLU A 29 8.360 0.764 -6.822 1.00 0.00 H new ATOM 0 HA GLU A 29 9.408 2.900 -8.393 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.691 2.447 -10.030 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.542 0.987 -9.568 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.610 0.379 -8.064 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.755 1.800 -8.632 1.00 0.00 H new ATOM 419 N LYS A 30 6.828 3.426 -6.429 1.00 0.00 N ATOM 420 CA LYS A 30 6.059 4.506 -5.838 1.00 0.00 C ATOM 421 C LYS A 30 6.965 5.357 -4.986 1.00 0.00 C ATOM 422 O LYS A 30 6.757 6.561 -4.842 1.00 0.00 O ATOM 423 CB LYS A 30 4.866 4.021 -4.980 1.00 0.00 C ATOM 424 CG LYS A 30 3.795 3.240 -5.772 1.00 0.00 C ATOM 425 CD LYS A 30 3.187 3.918 -7.020 1.00 0.00 C ATOM 426 CE LYS A 30 2.310 5.158 -6.769 1.00 0.00 C ATOM 427 NZ LYS A 30 3.109 6.374 -6.488 1.00 0.00 N ATOM 0 H LYS A 30 6.765 2.541 -5.926 1.00 0.00 H new ATOM 0 HA LYS A 30 5.641 5.078 -6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.244 3.387 -4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.396 4.885 -4.509 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.234 2.293 -6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.980 3.003 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.003 4.206 -7.684 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.588 3.179 -7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.680 5.335 -7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.644 4.963 -5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.557 7.218 -6.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.348 6.406 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.984 6.352 -7.050 1.00 0.00 H new ATOM 441 N GLY A 31 8.021 4.744 -4.421 1.00 0.00 N ATOM 442 CA GLY A 31 9.127 5.473 -3.858 1.00 0.00 C ATOM 443 C GLY A 31 9.108 5.327 -2.380 1.00 0.00 C ATOM 444 O GLY A 31 9.317 6.301 -1.660 1.00 0.00 O ATOM 0 H GLY A 31 8.113 3.731 -4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.068 5.097 -4.260 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.061 6.526 -4.132 1.00 0.00 H new ATOM 448 N GLY A 32 8.866 4.095 -1.893 1.00 0.00 N ATOM 449 CA GLY A 32 9.081 3.717 -0.525 1.00 0.00 C ATOM 450 C GLY A 32 10.336 2.919 -0.581 1.00 0.00 C ATOM 451 O GLY A 32 10.739 2.467 -1.656 1.00 0.00 O ATOM 0 H GLY A 32 8.508 3.334 -2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.188 4.589 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.249 3.131 -0.135 1.00 0.00 H new ATOM 455 N THR A 33 11.016 2.740 0.569 1.00 0.00 N ATOM 456 CA THR A 33 12.349 2.194 0.593 1.00 0.00 C ATOM 457 C THR A 33 12.307 0.725 0.273 1.00 0.00 C ATOM 458 O THR A 33 13.016 0.221 -0.600 1.00 0.00 O ATOM 459 CB THR A 33 13.020 2.439 1.938 1.00 0.00 C ATOM 460 OG1 THR A 33 12.125 2.194 3.024 1.00 0.00 O ATOM 461 CG2 THR A 33 13.454 3.916 1.977 1.00 0.00 C ATOM 0 H THR A 33 10.643 2.974 1.489 1.00 0.00 H new ATOM 0 HA THR A 33 12.944 2.701 -0.166 1.00 0.00 H new ATOM 0 HB THR A 33 13.868 1.762 2.043 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.587 2.359 3.872 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.940 4.127 2.930 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.151 4.112 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.578 4.556 1.867 1.00 0.00 H new ATOM 469 N SER A 34 11.467 -0.018 0.997 1.00 0.00 N ATOM 470 CA SER A 34 11.151 -1.372 0.706 1.00 0.00 C ATOM 471 C SER A 34 9.891 -1.463 1.488 1.00 0.00 C ATOM 472 O SER A 34 9.447 -0.455 2.054 1.00 0.00 O ATOM 473 CB SER A 34 12.221 -2.381 1.164 1.00 0.00 C ATOM 474 OG SER A 34 13.355 -2.247 0.313 1.00 0.00 O ATOM 0 H SER A 34 10.986 0.340 1.822 1.00 0.00 H new ATOM 0 HA SER A 34 11.080 -1.616 -0.354 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.500 -2.194 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.829 -3.397 1.118 1.00 0.00 H new ATOM 0 HG SER A 34 13.240 -1.464 -0.265 1.00 0.00 H new ATOM 480 N GLY A 35 9.292 -2.661 1.527 1.00 0.00 N ATOM 481 CA GLY A 35 7.984 -2.853 2.034 1.00 0.00 C ATOM 482 C GLY A 35 7.943 -4.331 1.998 1.00 0.00 C ATOM 483 O GLY A 35 8.956 -4.944 1.648 1.00 0.00 O ATOM 0 H GLY A 35 9.734 -3.518 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.858 -2.452 3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.218 -2.394 1.409 1.00 0.00 H new ATOM 487 N HIS A 36 6.793 -4.939 2.343 1.00 0.00 N ATOM 488 CA HIS A 36 6.628 -6.359 2.421 1.00 0.00 C ATOM 489 C HIS A 36 5.147 -6.443 2.276 1.00 0.00 C ATOM 490 O HIS A 36 4.500 -5.397 2.365 1.00 0.00 O ATOM 491 CB HIS A 36 7.013 -6.987 3.785 1.00 0.00 C ATOM 492 CG HIS A 36 8.417 -6.663 4.217 1.00 0.00 C ATOM 493 ND1 HIS A 36 8.686 -5.846 5.284 1.00 0.00 N ATOM 494 CD2 HIS A 36 9.608 -7.054 3.704 1.00 0.00 C ATOM 495 CE1 HIS A 36 10.002 -5.746 5.411 1.00 0.00 C ATOM 496 NE2 HIS A 36 10.585 -6.470 4.465 1.00 0.00 N ATOM 0 H HIS A 36 5.945 -4.422 2.577 1.00 0.00 H new ATOM 0 HA HIS A 36 7.253 -6.885 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.317 -6.637 4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.901 -8.069 3.723 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.759 -7.704 2.855 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.517 -5.168 6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.590 -6.574 4.328 1.00 0.00 H new ATOM 505 N CYS A 37 4.557 -7.645 2.079 1.00 0.00 N ATOM 506 CA CYS A 37 3.111 -7.762 2.108 1.00 0.00 C ATOM 507 C CYS A 37 2.703 -7.910 3.543 1.00 0.00 C ATOM 508 O CYS A 37 3.509 -8.274 4.400 1.00 0.00 O ATOM 509 CB CYS A 37 2.533 -8.958 1.314 1.00 0.00 C ATOM 510 SG CYS A 37 2.620 -8.710 -0.484 1.00 0.00 S ATOM 0 H CYS A 37 5.058 -8.516 1.904 1.00 0.00 H new ATOM 0 HA CYS A 37 2.714 -6.867 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.079 -9.863 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.495 -9.115 1.606 1.00 0.00 H new ATOM 515 N GLY A 38 1.425 -7.621 3.843 1.00 0.00 N ATOM 516 CA GLY A 38 0.917 -7.729 5.168 1.00 0.00 C ATOM 517 C GLY A 38 -0.526 -7.554 4.883 1.00 0.00 C ATOM 518 O GLY A 38 -0.904 -7.392 3.720 1.00 0.00 O ATOM 0 H GLY A 38 0.739 -7.309 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.141 -8.692 5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.310 -6.960 5.833 1.00 0.00 H new ATOM 522 N PHE A 39 -1.371 -7.564 5.923 1.00 0.00 N ATOM 523 CA PHE A 39 -2.759 -7.297 5.767 1.00 0.00 C ATOM 524 C PHE A 39 -3.049 -6.737 7.122 1.00 0.00 C ATOM 525 O PHE A 39 -2.127 -6.447 7.891 1.00 0.00 O ATOM 526 CB PHE A 39 -3.613 -8.563 5.434 1.00 0.00 C ATOM 527 CG PHE A 39 -5.069 -8.320 5.060 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.567 -7.079 4.601 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.975 -9.389 5.197 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.929 -6.913 4.329 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.338 -9.221 4.925 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.817 -7.982 4.488 1.00 0.00 C ATOM 0 H PHE A 39 -1.087 -7.760 6.883 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.005 -6.646 4.928 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.133 -9.092 4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.589 -9.228 6.297 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.889 -6.251 4.459 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.612 -10.355 5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.297 -5.954 3.994 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.020 -10.049 5.053 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.868 -7.851 4.274 1.00 0.00 H new ATOM 542 N LYS A 40 -4.345 -6.580 7.395 1.00 0.00 N ATOM 543 CA LYS A 40 -5.014 -5.901 8.453 1.00 0.00 C ATOM 544 C LYS A 40 -6.236 -6.758 8.358 1.00 0.00 C ATOM 545 O LYS A 40 -6.133 -7.935 8.015 1.00 0.00 O ATOM 546 CB LYS A 40 -5.388 -4.431 8.110 1.00 0.00 C ATOM 547 CG LYS A 40 -4.205 -3.473 7.890 1.00 0.00 C ATOM 548 CD LYS A 40 -4.626 -2.137 7.249 1.00 0.00 C ATOM 549 CE LYS A 40 -5.616 -1.318 8.091 1.00 0.00 C ATOM 550 NZ LYS A 40 -5.966 -0.048 7.414 1.00 0.00 N ATOM 0 H LYS A 40 -5.032 -6.999 6.769 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.475 -5.805 9.395 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.002 -4.433 7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.006 -4.036 8.916 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.722 -3.275 8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.465 -3.958 7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.734 -1.536 7.070 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.074 -2.339 6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.520 -1.902 8.266 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.180 -1.106 9.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.588 0.752 7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.556 -0.040 6.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.000 0.036 7.348 1.00 0.00 H new ATOM 564 N VAL A 41 -7.422 -6.167 8.533 1.00 0.00 N ATOM 565 CA VAL A 41 -8.609 -6.643 7.885 1.00 0.00 C ATOM 566 C VAL A 41 -8.985 -5.358 7.228 1.00 0.00 C ATOM 567 O VAL A 41 -8.581 -4.295 7.705 1.00 0.00 O ATOM 568 CB VAL A 41 -9.699 -7.179 8.803 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.719 -7.971 7.959 1.00 0.00 C ATOM 570 CG2 VAL A 41 -9.042 -8.075 9.874 1.00 0.00 C ATOM 0 H VAL A 41 -7.567 -5.351 9.128 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.464 -7.516 7.248 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.226 -6.366 9.303 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.504 -8.359 8.607 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.159 -7.314 7.209 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.215 -8.800 7.463 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.810 -8.468 10.541 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.525 -8.903 9.389 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.327 -7.488 10.450 1.00 0.00 H new ATOM 580 N GLY A 42 -9.676 -5.419 6.082 1.00 0.00 N ATOM 581 CA GLY A 42 -9.787 -4.296 5.220 1.00 0.00 C ATOM 582 C GLY A 42 -10.169 -5.004 3.979 1.00 0.00 C ATOM 583 O GLY A 42 -10.973 -5.929 4.041 1.00 0.00 O ATOM 0 H GLY A 42 -10.161 -6.254 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.543 -3.584 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.852 -3.745 5.121 1.00 0.00 H new ATOM 587 N HIS A 43 -9.582 -4.613 2.839 1.00 0.00 N ATOM 588 CA HIS A 43 -10.143 -4.908 1.546 1.00 0.00 C ATOM 589 C HIS A 43 -9.710 -6.248 0.991 1.00 0.00 C ATOM 590 O HIS A 43 -10.513 -6.892 0.320 1.00 0.00 O ATOM 591 CB HIS A 43 -9.821 -3.784 0.536 1.00 0.00 C ATOM 592 CG HIS A 43 -10.355 -2.422 0.929 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.724 -1.263 0.558 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.449 -2.061 1.643 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.396 -0.236 1.055 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.455 -0.692 1.710 1.00 0.00 N ATOM 0 H HIS A 43 -8.709 -4.086 2.805 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.221 -4.965 1.695 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.740 -3.717 0.417 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.232 -4.056 -0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.179 -2.727 2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.126 0.804 0.945 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -12.155 -0.121 2.183 1.00 0.00 H new ATOM 605 N GLY A 44 -8.465 -6.740 1.214 1.00 0.00 N ATOM 606 CA GLY A 44 -8.126 -8.027 0.634 1.00 0.00 C ATOM 607 C GLY A 44 -6.824 -8.523 1.174 1.00 0.00 C ATOM 608 O GLY A 44 -6.765 -9.535 1.867 1.00 0.00 O ATOM 0 H GLY A 44 -7.732 -6.285 1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.914 -8.748 0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.065 -7.938 -0.451 1.00 0.00 H new ATOM 612 N LEU A 45 -5.742 -7.801 0.863 1.00 0.00 N ATOM 613 CA LEU A 45 -4.441 -7.928 1.453 1.00 0.00 C ATOM 614 C LEU A 45 -4.064 -6.497 1.233 1.00 0.00 C ATOM 615 O LEU A 45 -4.903 -5.748 0.722 1.00 0.00 O ATOM 616 CB LEU A 45 -3.464 -8.901 0.747 1.00 0.00 C ATOM 617 CG LEU A 45 -3.032 -10.087 1.649 1.00 0.00 C ATOM 618 CD1 LEU A 45 -3.735 -11.391 1.244 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.502 -10.266 1.706 1.00 0.00 C ATOM 0 H LEU A 45 -5.772 -7.074 0.148 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.417 -8.342 2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.936 -9.291 -0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.578 -8.351 0.430 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.353 -9.836 2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.407 -12.199 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.814 -11.266 1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.483 -11.635 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.258 -11.110 2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.120 -10.454 0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.044 -9.361 2.104 1.00 0.00 H new ATOM 631 N ALA A 46 -2.847 -6.047 1.590 1.00 0.00 N ATOM 632 CA ALA A 46 -2.454 -4.709 1.260 1.00 0.00 C ATOM 633 C ALA A 46 -0.985 -4.840 1.118 1.00 0.00 C ATOM 634 O ALA A 46 -0.459 -5.903 1.439 1.00 0.00 O ATOM 635 CB ALA A 46 -2.810 -3.673 2.337 1.00 0.00 C ATOM 0 H ALA A 46 -2.149 -6.593 2.095 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.969 -4.340 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.481 -2.685 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.889 -3.664 2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.313 -3.934 3.271 1.00 0.00 H new ATOM 641 N CYS A 47 -0.287 -3.786 0.637 1.00 0.00 N ATOM 642 CA CYS A 47 1.154 -3.858 0.476 1.00 0.00 C ATOM 643 C CYS A 47 1.566 -2.921 1.557 1.00 0.00 C ATOM 644 O CYS A 47 0.750 -2.095 1.951 1.00 0.00 O ATOM 645 CB CYS A 47 1.596 -3.448 -0.967 1.00 0.00 C ATOM 646 SG CYS A 47 3.363 -3.114 -1.308 1.00 0.00 S ATOM 0 H CYS A 47 -0.704 -2.897 0.362 1.00 0.00 H new ATOM 0 HA CYS A 47 1.608 -4.845 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.277 -4.241 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.036 -2.553 -1.238 1.00 0.00 H new ATOM 651 N TRP A 48 2.788 -3.026 2.112 1.00 0.00 N ATOM 652 CA TRP A 48 3.244 -2.161 3.173 1.00 0.00 C ATOM 653 C TRP A 48 4.423 -1.483 2.552 1.00 0.00 C ATOM 654 O TRP A 48 5.028 -2.039 1.638 1.00 0.00 O ATOM 655 CB TRP A 48 3.600 -2.937 4.486 1.00 0.00 C ATOM 656 CG TRP A 48 4.460 -2.196 5.501 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.819 -2.055 5.467 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.996 -1.362 6.580 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.222 -1.125 6.387 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.124 -0.685 7.087 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.730 -1.136 7.107 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.999 0.255 8.108 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.604 -0.209 8.154 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.722 0.486 8.638 1.00 0.00 C ATOM 0 H TRP A 48 3.476 -3.722 1.823 1.00 0.00 H new ATOM 0 HA TRP A 48 2.481 -1.461 3.514 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.669 -3.227 4.974 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.115 -3.857 4.210 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.480 -2.599 4.809 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.181 -0.810 6.530 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.867 -1.659 6.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.860 0.790 8.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.634 -0.029 8.592 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.597 1.209 9.430 1.00 0.00 H new ATOM 675 N CYS A 49 4.772 -0.266 3.030 1.00 0.00 N ATOM 676 CA CYS A 49 5.931 0.451 2.576 1.00 0.00 C ATOM 677 C CYS A 49 6.357 1.284 3.735 1.00 0.00 C ATOM 678 O CYS A 49 5.532 1.652 4.572 1.00 0.00 O ATOM 679 CB CYS A 49 5.629 1.450 1.440 1.00 0.00 C ATOM 680 SG CYS A 49 5.609 0.677 -0.191 1.00 0.00 S ATOM 0 H CYS A 49 4.238 0.228 3.745 1.00 0.00 H new ATOM 0 HA CYS A 49 6.662 -0.271 2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.664 1.921 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.378 2.242 1.452 1.00 0.00 H new ATOM 685 N ASN A 50 7.661 1.633 3.769 1.00 0.00 N ATOM 686 CA ASN A 50 8.187 2.612 4.684 1.00 0.00 C ATOM 687 C ASN A 50 8.718 3.702 3.809 1.00 0.00 C ATOM 688 O ASN A 50 9.284 3.427 2.753 1.00 0.00 O ATOM 689 CB ASN A 50 9.379 2.128 5.552 1.00 0.00 C ATOM 690 CG ASN A 50 8.882 1.288 6.730 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.573 0.102 6.570 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.795 1.904 7.947 1.00 0.00 N ATOM 0 H ASN A 50 8.364 1.229 3.150 1.00 0.00 H new ATOM 0 HA ASN A 50 7.393 2.888 5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.064 1.539 4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.939 2.987 5.922 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.466 1.383 8.760 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.059 2.885 8.042 1.00 0.00 H new ATOM 699 N ALA A 51 8.558 4.960 4.278 1.00 0.00 N ATOM 700 CA ALA A 51 9.109 6.178 3.739 1.00 0.00 C ATOM 701 C ALA A 51 8.572 6.497 2.377 1.00 0.00 C ATOM 702 O ALA A 51 9.341 6.644 1.432 1.00 0.00 O ATOM 703 CB ALA A 51 10.651 6.236 3.729 1.00 0.00 C ATOM 0 H ALA A 51 7.993 5.140 5.108 1.00 0.00 H new ATOM 0 HA ALA A 51 8.775 6.945 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.977 7.187 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 51 11.025 6.144 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 51 11.042 5.418 3.124 1.00 0.00 H new ATOM 709 N LEU A 52 7.234 6.639 2.258 1.00 0.00 N ATOM 710 CA LEU A 52 6.612 7.002 1.001 1.00 0.00 C ATOM 711 C LEU A 52 6.394 8.487 1.066 1.00 0.00 C ATOM 712 O LEU A 52 6.097 8.967 2.162 1.00 0.00 O ATOM 713 CB LEU A 52 5.203 6.401 0.771 1.00 0.00 C ATOM 714 CG LEU A 52 5.176 4.919 0.359 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.768 4.350 0.596 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.616 4.697 -1.101 1.00 0.00 C ATOM 0 H LEU A 52 6.578 6.504 3.027 1.00 0.00 H new ATOM 0 HA LEU A 52 7.263 6.638 0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.624 6.516 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.700 6.984 -0.000 1.00 0.00 H new ATOM 0 HG LEU A 52 5.899 4.389 0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.746 3.300 0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.513 4.439 1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.045 4.907 -0.000 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.577 3.633 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.948 5.240 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.635 5.060 -1.233 1.00 0.00 H new ATOM 728 N PRO A 53 6.477 9.242 -0.034 1.00 0.00 N ATOM 729 CA PRO A 53 6.168 10.659 -0.049 1.00 0.00 C ATOM 730 C PRO A 53 4.718 10.904 0.267 1.00 0.00 C ATOM 731 O PRO A 53 3.903 9.989 0.171 1.00 0.00 O ATOM 732 CB PRO A 53 6.462 11.108 -1.489 1.00 0.00 C ATOM 733 CG PRO A 53 7.517 10.116 -1.989 1.00 0.00 C ATOM 734 CD PRO A 53 7.118 8.822 -1.282 1.00 0.00 C ATOM 0 HA PRO A 53 6.750 11.202 0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.564 11.078 -2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.834 12.132 -1.518 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.492 10.010 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.527 10.429 -1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.436 8.234 -1.895 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.989 8.197 -1.085 1.00 0.00 H new ATOM 742 N ASP A 54 4.380 12.146 0.638 1.00 0.00 N ATOM 743 CA ASP A 54 3.089 12.482 1.178 1.00 0.00 C ATOM 744 C ASP A 54 1.992 12.377 0.157 1.00 0.00 C ATOM 745 O ASP A 54 0.826 12.214 0.505 1.00 0.00 O ATOM 746 CB ASP A 54 3.064 13.928 1.710 1.00 0.00 C ATOM 747 CG ASP A 54 4.020 14.074 2.896 1.00 0.00 C ATOM 748 OD1 ASP A 54 5.258 14.123 2.662 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.524 14.141 4.052 1.00 0.00 O ATOM 0 H ASP A 54 5.013 12.942 0.564 1.00 0.00 H new ATOM 0 HA ASP A 54 2.919 11.764 1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.349 14.619 0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.052 14.193 2.015 1.00 0.00 H new ATOM 754 N ASN A 55 2.341 12.466 -1.142 1.00 0.00 N ATOM 755 CA ASN A 55 1.404 12.465 -2.238 1.00 0.00 C ATOM 756 C ASN A 55 1.237 11.073 -2.783 1.00 0.00 C ATOM 757 O ASN A 55 0.763 10.903 -3.905 1.00 0.00 O ATOM 758 CB ASN A 55 1.817 13.428 -3.396 1.00 0.00 C ATOM 759 CG ASN A 55 3.211 13.109 -3.969 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.170 12.938 -3.205 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.327 13.044 -5.326 1.00 0.00 N ATOM 0 H ASN A 55 3.312 12.542 -1.445 1.00 0.00 H new ATOM 0 HA ASN A 55 0.459 12.827 -1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.078 13.366 -4.195 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.806 14.455 -3.030 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.233 12.847 -5.752 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.508 13.192 -5.916 1.00 0.00 H new ATOM 768 N VAL A 56 1.592 10.032 -2.002 1.00 0.00 N ATOM 769 CA VAL A 56 1.277 8.673 -2.342 1.00 0.00 C ATOM 770 C VAL A 56 0.193 8.363 -1.365 1.00 0.00 C ATOM 771 O VAL A 56 0.373 8.573 -0.168 1.00 0.00 O ATOM 772 CB VAL A 56 2.431 7.701 -2.156 1.00 0.00 C ATOM 773 CG1 VAL A 56 2.066 6.361 -2.832 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.709 8.340 -2.738 1.00 0.00 C ATOM 0 H VAL A 56 2.103 10.133 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 56 1.015 8.570 -3.395 1.00 0.00 H new ATOM 0 HB VAL A 56 2.619 7.492 -1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.886 5.654 -2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.164 5.956 -2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.890 6.526 -3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.548 7.655 -2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.563 8.545 -3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.921 9.272 -2.214 1.00 0.00 H new ATOM 784 N GLY A 57 -0.980 7.892 -1.825 1.00 0.00 N ATOM 785 CA GLY A 57 -2.095 7.681 -0.937 1.00 0.00 C ATOM 786 C GLY A 57 -2.023 6.278 -0.435 1.00 0.00 C ATOM 787 O GLY A 57 -1.438 5.398 -1.071 1.00 0.00 O ATOM 0 H GLY A 57 -1.162 7.657 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.060 8.386 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.036 7.851 -1.460 1.00 0.00 H new ATOM 791 N ILE A 58 -2.610 6.046 0.753 1.00 0.00 N ATOM 792 CA ILE A 58 -2.461 4.814 1.463 1.00 0.00 C ATOM 793 C ILE A 58 -3.826 4.486 1.956 1.00 0.00 C ATOM 794 O ILE A 58 -4.784 5.134 1.541 1.00 0.00 O ATOM 795 CB ILE A 58 -1.455 4.897 2.600 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.798 5.959 3.666 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.049 5.132 2.001 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.873 5.835 4.877 1.00 0.00 C ATOM 0 H ILE A 58 -3.200 6.728 1.230 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.059 4.037 0.813 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.486 3.949 3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.707 6.956 3.234 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.835 5.842 3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.684 5.194 2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.208 4.305 1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.046 6.064 1.435 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.135 6.594 5.614 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.984 4.845 5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.161 5.977 4.561 1.00 0.00 H new ATOM 810 N ILE A 59 -3.959 3.441 2.817 1.00 0.00 N ATOM 811 CA ILE A 59 -5.248 2.973 3.269 1.00 0.00 C ATOM 812 C ILE A 59 -5.800 4.027 4.169 1.00 0.00 C ATOM 813 O ILE A 59 -5.134 4.463 5.107 1.00 0.00 O ATOM 814 CB ILE A 59 -5.293 1.661 4.062 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.193 0.647 3.705 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.694 1.042 3.884 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.164 0.194 2.254 1.00 0.00 C ATOM 0 H ILE A 59 -3.169 2.921 3.200 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.807 2.775 2.354 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.095 1.909 5.105 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.226 1.086 3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.314 -0.231 4.339 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.751 0.106 4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.448 1.734 4.260 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.874 0.848 2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.352 -0.519 2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.112 -0.281 2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.007 1.057 1.607 1.00 0.00 H new ATOM 829 N VAL A 60 -7.034 4.456 3.879 1.00 0.00 N ATOM 830 CA VAL A 60 -7.735 5.426 4.655 1.00 0.00 C ATOM 831 C VAL A 60 -8.866 4.609 5.221 1.00 0.00 C ATOM 832 O VAL A 60 -9.811 4.260 4.510 1.00 0.00 O ATOM 833 CB VAL A 60 -8.183 6.578 3.766 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.199 7.485 4.475 1.00 0.00 C ATOM 835 CG2 VAL A 60 -6.930 7.352 3.297 1.00 0.00 C ATOM 0 H VAL A 60 -7.565 4.117 3.076 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.157 5.913 5.440 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.704 6.184 2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.493 8.294 3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.079 6.902 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.748 7.903 5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.233 8.182 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.395 7.738 4.165 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.277 6.682 2.737 1.00 0.00 H new ATOM 845 N GLU A 61 -8.762 4.238 6.518 1.00 0.00 N ATOM 846 CA GLU A 61 -9.722 3.421 7.217 1.00 0.00 C ATOM 847 C GLU A 61 -9.732 2.042 6.583 1.00 0.00 C ATOM 848 O GLU A 61 -8.722 1.342 6.564 1.00 0.00 O ATOM 849 CB GLU A 61 -11.116 4.113 7.271 1.00 0.00 C ATOM 850 CG GLU A 61 -12.125 3.552 8.289 1.00 0.00 C ATOM 851 CD GLU A 61 -11.590 3.743 9.706 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.398 4.921 10.114 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.356 2.717 10.399 1.00 0.00 O ATOM 0 H GLU A 61 -7.976 4.519 7.105 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.438 3.297 8.262 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.963 5.170 7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.564 4.054 6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.084 4.059 8.181 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.300 2.494 8.096 1.00 0.00 H new ATOM 860 N GLY A 62 -10.880 1.651 6.014 1.00 0.00 N ATOM 861 CA GLY A 62 -11.047 0.510 5.167 1.00 0.00 C ATOM 862 C GLY A 62 -12.410 0.792 4.639 1.00 0.00 C ATOM 863 O GLY A 62 -13.294 -0.059 4.640 1.00 0.00 O ATOM 0 H GLY A 62 -11.751 2.164 6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.295 0.459 4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.997 -0.430 5.716 1.00 0.00 H new ATOM 867 N GLU A 63 -12.617 2.065 4.234 1.00 0.00 N ATOM 868 CA GLU A 63 -13.932 2.609 3.998 1.00 0.00 C ATOM 869 C GLU A 63 -14.375 2.255 2.617 1.00 0.00 C ATOM 870 O GLU A 63 -15.478 1.755 2.404 1.00 0.00 O ATOM 871 CB GLU A 63 -13.951 4.156 4.127 1.00 0.00 C ATOM 872 CG GLU A 63 -15.347 4.792 3.961 1.00 0.00 C ATOM 873 CD GLU A 63 -15.235 6.314 4.051 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.554 6.907 3.172 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.831 6.901 4.994 1.00 0.00 O ATOM 0 H GLU A 63 -11.861 2.729 4.067 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.599 2.186 4.749 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.553 4.432 5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.281 4.579 3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.776 4.506 3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.020 4.421 4.734 1.00 0.00 H new ATOM 882 N LYS A 64 -13.519 2.552 1.627 1.00 0.00 N ATOM 883 CA LYS A 64 -13.903 2.435 0.252 1.00 0.00 C ATOM 884 C LYS A 64 -12.632 2.091 -0.449 1.00 0.00 C ATOM 885 O LYS A 64 -11.550 2.248 0.116 1.00 0.00 O ATOM 886 CB LYS A 64 -14.483 3.760 -0.327 1.00 0.00 C ATOM 887 CG LYS A 64 -15.617 3.583 -1.355 1.00 0.00 C ATOM 888 CD LYS A 64 -16.935 3.074 -0.744 1.00 0.00 C ATOM 889 CE LYS A 64 -18.054 2.946 -1.786 1.00 0.00 C ATOM 890 NZ LYS A 64 -19.330 2.528 -1.157 1.00 0.00 N ATOM 0 H LYS A 64 -12.562 2.873 1.775 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.693 1.694 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -14.854 4.368 0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.673 4.319 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.801 4.538 -1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.291 2.884 -2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.765 2.104 -0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.253 3.756 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.192 3.901 -2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.765 2.220 -2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -20.067 2.450 -1.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -19.203 1.606 -0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -19.616 3.235 -0.450 1.00 0.00 H new ATOM 904 N CYS A 65 -12.750 1.646 -1.712 1.00 0.00 N ATOM 905 CA CYS A 65 -11.680 1.515 -2.641 1.00 0.00 C ATOM 906 C CYS A 65 -12.392 2.261 -3.709 1.00 0.00 C ATOM 907 O CYS A 65 -13.604 2.069 -3.839 1.00 0.00 O ATOM 908 CB CYS A 65 -11.380 0.043 -3.041 1.00 0.00 C ATOM 909 SG CYS A 65 -10.202 -0.222 -4.416 1.00 0.00 S ATOM 0 H CYS A 65 -13.648 1.362 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.690 1.851 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.997 -0.475 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.323 -0.435 -3.306 1.00 0.00 H new ATOM 914 N HIS A 66 -11.714 3.173 -4.420 1.00 0.00 N ATOM 915 CA HIS A 66 -12.368 3.991 -5.392 1.00 0.00 C ATOM 916 C HIS A 66 -11.208 4.350 -6.245 1.00 0.00 C ATOM 917 O HIS A 66 -10.078 4.226 -5.771 1.00 0.00 O ATOM 918 CB HIS A 66 -13.080 5.247 -4.807 1.00 0.00 C ATOM 919 CG HIS A 66 -12.215 6.303 -4.148 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.332 6.071 -3.122 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.153 7.627 -4.426 1.00 0.00 C ATOM 922 CE1 HIS A 66 -10.749 7.222 -2.802 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.236 8.181 -3.577 1.00 0.00 N ATOM 0 H HIS A 66 -10.713 3.346 -4.324 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.193 3.490 -5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.636 5.724 -5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.812 4.907 -4.074 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.723 8.149 -5.180 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.000 7.354 -2.035 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.971 9.166 -3.545 1.00 0.00 H new ATOM 932 N SER A 67 -11.452 4.765 -7.504 1.00 0.00 N ATOM 933 CA SER A 67 -10.419 5.016 -8.459 1.00 0.00 C ATOM 934 C SER A 67 -10.850 6.385 -8.986 1.00 0.00 C ATOM 935 O SER A 67 -12.054 6.550 -9.228 1.00 0.00 O ATOM 936 CB SER A 67 -10.446 4.020 -9.640 1.00 0.00 C ATOM 937 OG SER A 67 -10.257 2.691 -9.166 1.00 0.00 O ATOM 0 H SER A 67 -12.392 4.929 -7.865 1.00 0.00 H new ATOM 0 HA SER A 67 -9.420 4.943 -8.028 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.398 4.094 -10.166 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.665 4.273 -10.357 1.00 0.00 H new ATOM 0 HG SER A 67 -10.278 2.068 -9.922 1.00 0.00 H new HETATM 943 N NH2 A 68 -9.903 7.349 -9.141 1.00 0.00 N TER 946 NH2 A 68