USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot -156:sc= -0.26 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= -1.61 USER MOD Set 1.3: A 47 ASN : amide:sc= -0.738 K(o=-13,f=-9.6) USER MOD Set 1.4: A 59 HIS : no HD1:sc= -9.9! C(o=-13!,f=-10!) USER MOD Set 1.5: A 61 CYS SG : rot 180:sc= -0.0111 USER MOD Set 2.1: A 28 CYS SG : rot 153:sc= 0.252 USER MOD Set 2.2: A 31 CYS SG : rot -48:sc= 0.864 USER MOD Set 2.3: A 50 CYS SG : rot -126:sc= 0.0481 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -4.91! C(o=-3.7!,f=-5!) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.083 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0819 USER MOD Single : A 3 SER OG : rot 55:sc= 1.26 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.024) USER MOD Single : A 10 HIS : no HD1:sc= -0.272 X(o=-0.27,f=-0.36) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -116:sc= -0.0572 (180deg=-1.37) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -2.51! C(o=-2.5!,f=-1!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.384 K(o=-0.38,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.299 75.668 -1.148 1.00 0.00 N ATOM 2 CA GLY A 1 7.981 74.599 -2.076 1.00 0.00 C ATOM 3 C GLY A 1 7.509 73.341 -1.373 1.00 0.00 C ATOM 4 O GLY A 1 7.464 73.290 -0.144 1.00 0.00 O ATOM 0 H1 GLY A 1 7.730 76.508 -1.378 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.086 75.360 -0.178 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.309 75.903 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.207 74.938 -2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.862 74.368 -2.675 1.00 0.00 H new ATOM 8 N SER A 2 7.156 72.325 -2.153 1.00 0.00 N ATOM 9 CA SER A 2 6.680 71.064 -1.598 1.00 0.00 C ATOM 10 C SER A 2 6.469 70.030 -2.700 1.00 0.00 C ATOM 11 O SER A 2 6.566 70.343 -3.887 1.00 0.00 O ATOM 12 CB SER A 2 5.375 71.281 -0.830 1.00 0.00 C ATOM 13 OG SER A 2 4.997 70.111 -0.126 1.00 0.00 O ATOM 0 H SER A 2 7.191 72.351 -3.172 1.00 0.00 H new ATOM 0 HA SER A 2 7.439 70.688 -0.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.495 72.108 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.583 71.563 -1.524 1.00 0.00 H new ATOM 0 HG SER A 2 4.161 70.276 0.358 1.00 0.00 H new ATOM 19 N SER A 3 6.181 68.796 -2.298 1.00 0.00 N ATOM 20 CA SER A 3 5.960 67.714 -3.250 1.00 0.00 C ATOM 21 C SER A 3 5.454 66.461 -2.541 1.00 0.00 C ATOM 22 O SER A 3 5.337 66.432 -1.317 1.00 0.00 O ATOM 23 CB SER A 3 7.253 67.399 -4.005 1.00 0.00 C ATOM 24 OG SER A 3 7.368 68.193 -5.173 1.00 0.00 O ATOM 0 H SER A 3 6.095 68.521 -1.320 1.00 0.00 H new ATOM 0 HA SER A 3 5.201 68.039 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.110 67.577 -3.355 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.272 66.343 -4.276 1.00 0.00 H new ATOM 0 HG SER A 3 7.297 69.140 -4.933 1.00 0.00 H new ATOM 30 N GLY A 4 5.156 65.427 -3.321 1.00 0.00 N ATOM 31 CA GLY A 4 4.665 64.186 -2.752 1.00 0.00 C ATOM 32 C GLY A 4 4.577 63.073 -3.777 1.00 0.00 C ATOM 33 O GLY A 4 4.837 63.288 -4.961 1.00 0.00 O ATOM 0 H GLY A 4 5.246 65.427 -4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.323 63.877 -1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.680 64.354 -2.317 1.00 0.00 H new ATOM 37 N SER A 5 4.210 61.879 -3.322 1.00 0.00 N ATOM 38 CA SER A 5 4.093 60.726 -4.208 1.00 0.00 C ATOM 39 C SER A 5 3.518 59.525 -3.463 1.00 0.00 C ATOM 40 O SER A 5 3.809 59.313 -2.286 1.00 0.00 O ATOM 41 CB SER A 5 5.459 60.369 -4.797 1.00 0.00 C ATOM 42 OG SER A 5 5.321 59.746 -6.063 1.00 0.00 O ATOM 0 H SER A 5 3.989 61.685 -2.345 1.00 0.00 H new ATOM 0 HA SER A 5 3.413 60.988 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.063 61.271 -4.896 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.989 59.703 -4.116 1.00 0.00 H new ATOM 0 HG SER A 5 6.208 59.529 -6.419 1.00 0.00 H new ATOM 48 N SER A 6 2.698 58.743 -4.159 1.00 0.00 N ATOM 49 CA SER A 6 2.078 57.565 -3.564 1.00 0.00 C ATOM 50 C SER A 6 1.891 56.465 -4.604 1.00 0.00 C ATOM 51 O SER A 6 2.112 56.678 -5.796 1.00 0.00 O ATOM 52 CB SER A 6 0.728 57.931 -2.945 1.00 0.00 C ATOM 53 OG SER A 6 -0.208 58.302 -3.943 1.00 0.00 O ATOM 0 H SER A 6 2.448 58.904 -5.135 1.00 0.00 H new ATOM 0 HA SER A 6 2.740 57.193 -2.782 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.343 57.083 -2.378 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.858 58.753 -2.241 1.00 0.00 H new ATOM 0 HG SER A 6 -1.063 58.529 -3.521 1.00 0.00 H new ATOM 59 N GLY A 7 1.482 55.287 -4.144 1.00 0.00 N ATOM 60 CA GLY A 7 1.273 54.170 -5.047 1.00 0.00 C ATOM 61 C GLY A 7 0.115 53.289 -4.621 1.00 0.00 C ATOM 62 O GLY A 7 -0.202 53.200 -3.434 1.00 0.00 O ATOM 0 H GLY A 7 1.292 55.086 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.087 54.549 -6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.182 53.571 -5.096 1.00 0.00 H new ATOM 66 N ILE A 8 -0.520 52.639 -5.590 1.00 0.00 N ATOM 67 CA ILE A 8 -1.649 51.762 -5.308 1.00 0.00 C ATOM 68 C ILE A 8 -1.550 50.464 -6.104 1.00 0.00 C ATOM 69 O ILE A 8 -1.014 50.442 -7.212 1.00 0.00 O ATOM 70 CB ILE A 8 -2.989 52.448 -5.633 1.00 0.00 C ATOM 71 CG1 ILE A 8 -3.136 53.739 -4.824 1.00 0.00 C ATOM 72 CG2 ILE A 8 -4.150 51.505 -5.351 1.00 0.00 C ATOM 73 CD1 ILE A 8 -2.564 54.955 -5.519 1.00 0.00 C ATOM 0 H ILE A 8 -0.272 52.703 -6.577 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.614 51.536 -4.242 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.002 52.702 -6.693 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.192 53.911 -4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.640 53.614 -3.861 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.090 52.005 -5.586 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.051 50.611 -5.967 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.142 51.223 -4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.703 55.833 -4.889 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.500 54.803 -5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.076 55.106 -6.469 1.00 0.00 H new ATOM 85 N HIS A 9 -2.071 49.384 -5.531 1.00 0.00 N ATOM 86 CA HIS A 9 -2.043 48.082 -6.187 1.00 0.00 C ATOM 87 C HIS A 9 -2.827 47.050 -5.381 1.00 0.00 C ATOM 88 O HIS A 9 -2.906 47.135 -4.155 1.00 0.00 O ATOM 89 CB HIS A 9 -0.600 47.612 -6.374 1.00 0.00 C ATOM 90 CG HIS A 9 -0.410 46.717 -7.560 1.00 0.00 C ATOM 91 ND1 HIS A 9 0.440 45.632 -7.555 1.00 0.00 N ATOM 92 CD2 HIS A 9 -0.968 46.751 -8.793 1.00 0.00 C ATOM 93 CE1 HIS A 9 0.398 45.038 -8.734 1.00 0.00 C ATOM 94 NE2 HIS A 9 -0.449 45.697 -9.503 1.00 0.00 N ATOM 0 H HIS A 9 -2.518 49.385 -4.614 1.00 0.00 H new ATOM 0 HA HIS A 9 -2.513 48.186 -7.165 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.046 48.483 -6.480 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.279 47.084 -5.476 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.687 47.473 -9.151 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.961 44.162 -9.020 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.680 45.461 -10.468 1.00 0.00 H new ATOM 102 N HIS A 10 -3.406 46.077 -6.078 1.00 0.00 N ATOM 103 CA HIS A 10 -4.183 45.029 -5.427 1.00 0.00 C ATOM 104 C HIS A 10 -4.634 43.979 -6.438 1.00 0.00 C ATOM 105 O HIS A 10 -4.448 44.144 -7.644 1.00 0.00 O ATOM 106 CB HIS A 10 -5.400 45.631 -4.722 1.00 0.00 C ATOM 107 CG HIS A 10 -5.861 44.836 -3.539 1.00 0.00 C ATOM 108 ND1 HIS A 10 -5.058 44.577 -2.448 1.00 0.00 N ATOM 109 CD2 HIS A 10 -7.049 44.243 -3.280 1.00 0.00 C ATOM 110 CE1 HIS A 10 -5.733 43.858 -1.569 1.00 0.00 C ATOM 111 NE2 HIS A 10 -6.945 43.642 -2.049 1.00 0.00 N ATOM 0 H HIS A 10 -3.352 45.993 -7.093 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.546 44.545 -4.687 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.158 46.643 -4.397 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.220 45.713 -5.436 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.918 44.242 -3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.358 43.506 -0.619 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.683 43.115 -1.582 1.00 0.00 H new ATOM 119 N LEU A 11 -5.226 42.900 -5.938 1.00 0.00 N ATOM 120 CA LEU A 11 -5.703 41.822 -6.798 1.00 0.00 C ATOM 121 C LEU A 11 -6.957 41.177 -6.218 1.00 0.00 C ATOM 122 O LEU A 11 -7.033 40.867 -5.029 1.00 0.00 O ATOM 123 CB LEU A 11 -4.610 40.766 -6.979 1.00 0.00 C ATOM 124 CG LEU A 11 -4.734 39.878 -8.217 1.00 0.00 C ATOM 125 CD1 LEU A 11 -4.375 40.659 -9.472 1.00 0.00 C ATOM 126 CD2 LEU A 11 -3.850 38.647 -8.081 1.00 0.00 C ATOM 0 H LEU A 11 -5.387 42.748 -4.942 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.952 42.249 -7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.646 41.273 -7.015 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.601 40.126 -6.097 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.770 39.549 -8.303 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.469 40.011 -10.343 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.050 41.509 -9.577 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.349 41.018 -9.396 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.951 38.026 -8.971 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.811 38.956 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.154 38.076 -7.204 1.00 0.00 H new ATOM 138 N PRO A 12 -7.967 40.968 -7.076 1.00 0.00 N ATOM 139 CA PRO A 12 -9.236 40.356 -6.672 1.00 0.00 C ATOM 140 C PRO A 12 -9.085 38.876 -6.337 1.00 0.00 C ATOM 141 O PRO A 12 -8.607 38.078 -7.144 1.00 0.00 O ATOM 142 CB PRO A 12 -10.125 40.537 -7.905 1.00 0.00 C ATOM 143 CG PRO A 12 -9.174 40.634 -9.047 1.00 0.00 C ATOM 144 CD PRO A 12 -7.946 41.314 -8.508 1.00 0.00 C ATOM 0 HA PRO A 12 -9.639 40.812 -5.768 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.807 39.696 -8.028 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.738 41.435 -7.823 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.933 39.646 -9.439 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.607 41.205 -9.868 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.040 40.954 -8.996 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.983 42.392 -8.662 1.00 0.00 H new ATOM 152 N PRO A 13 -9.500 38.499 -5.119 1.00 0.00 N ATOM 153 CA PRO A 13 -9.422 37.112 -4.651 1.00 0.00 C ATOM 154 C PRO A 13 -10.404 36.198 -5.376 1.00 0.00 C ATOM 155 O PRO A 13 -11.402 36.659 -5.931 1.00 0.00 O ATOM 156 CB PRO A 13 -9.786 37.218 -3.167 1.00 0.00 C ATOM 157 CG PRO A 13 -10.617 38.450 -3.068 1.00 0.00 C ATOM 158 CD PRO A 13 -10.080 39.397 -4.106 1.00 0.00 C ATOM 0 HA PRO A 13 -8.440 36.675 -4.834 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.338 36.340 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.894 37.291 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.668 38.227 -3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.551 38.886 -2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.868 40.021 -4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.330 40.069 -3.688 1.00 0.00 H new ATOM 166 N VAL A 14 -10.115 34.901 -5.368 1.00 0.00 N ATOM 167 CA VAL A 14 -10.973 33.922 -6.024 1.00 0.00 C ATOM 168 C VAL A 14 -11.212 32.712 -5.128 1.00 0.00 C ATOM 169 O VAL A 14 -10.386 31.802 -5.061 1.00 0.00 O ATOM 170 CB VAL A 14 -10.366 33.447 -7.358 1.00 0.00 C ATOM 171 CG1 VAL A 14 -11.252 32.392 -8.002 1.00 0.00 C ATOM 172 CG2 VAL A 14 -10.157 34.626 -8.297 1.00 0.00 C ATOM 0 H VAL A 14 -9.293 34.504 -4.914 1.00 0.00 H new ATOM 0 HA VAL A 14 -11.924 34.417 -6.222 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.394 32.996 -7.156 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.807 32.069 -8.943 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -11.346 31.537 -7.332 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -12.239 32.813 -8.193 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -9.728 34.273 -9.235 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.115 35.108 -8.495 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -9.479 35.343 -7.835 1.00 0.00 H new ATOM 182 N LYS A 15 -12.349 32.708 -4.440 1.00 0.00 N ATOM 183 CA LYS A 15 -12.700 31.609 -3.548 1.00 0.00 C ATOM 184 C LYS A 15 -13.945 30.881 -4.046 1.00 0.00 C ATOM 185 O LYS A 15 -14.991 31.493 -4.258 1.00 0.00 O ATOM 186 CB LYS A 15 -12.936 32.133 -2.129 1.00 0.00 C ATOM 187 CG LYS A 15 -11.681 32.669 -1.463 1.00 0.00 C ATOM 188 CD LYS A 15 -12.015 33.649 -0.351 1.00 0.00 C ATOM 189 CE LYS A 15 -10.846 33.828 0.605 1.00 0.00 C ATOM 190 NZ LYS A 15 -9.789 34.706 0.030 1.00 0.00 N ATOM 0 H LYS A 15 -13.043 33.454 -4.483 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.869 30.904 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.686 32.924 -2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.347 31.330 -1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -11.101 31.840 -1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.055 33.161 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.284 34.613 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.885 33.293 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.205 34.256 1.541 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.419 32.854 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.010 34.803 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.429 34.285 -0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.190 35.644 -0.174 1.00 0.00 H new ATOM 204 N ALA A 16 -13.824 29.570 -4.228 1.00 0.00 N ATOM 205 CA ALA A 16 -14.940 28.758 -4.697 1.00 0.00 C ATOM 206 C ALA A 16 -15.600 28.013 -3.542 1.00 0.00 C ATOM 207 O ALA A 16 -14.936 27.396 -2.709 1.00 0.00 O ATOM 208 CB ALA A 16 -14.468 27.776 -5.760 1.00 0.00 C ATOM 0 H ALA A 16 -12.964 29.048 -4.058 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.682 29.424 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.312 27.176 -6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.049 28.326 -6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.705 27.122 -5.338 1.00 0.00 H new ATOM 214 N PRO A 17 -16.939 28.071 -3.488 1.00 0.00 N ATOM 215 CA PRO A 17 -17.719 27.408 -2.439 1.00 0.00 C ATOM 216 C PRO A 17 -17.692 25.889 -2.570 1.00 0.00 C ATOM 217 O PRO A 17 -17.911 25.345 -3.653 1.00 0.00 O ATOM 218 CB PRO A 17 -19.137 27.939 -2.661 1.00 0.00 C ATOM 219 CG PRO A 17 -19.180 28.314 -4.102 1.00 0.00 C ATOM 220 CD PRO A 17 -17.795 28.789 -4.448 1.00 0.00 C ATOM 0 HA PRO A 17 -17.323 27.615 -1.445 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -19.885 27.181 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -19.343 28.798 -2.022 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -19.466 27.462 -4.719 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -19.917 29.097 -4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -17.533 28.548 -5.478 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -17.702 29.870 -4.340 1.00 0.00 H new ATOM 402 N HIS A 27 -5.337 5.454 -6.182 1.00 0.00 N ATOM 403 CA HIS A 27 -4.917 4.921 -7.473 1.00 0.00 C ATOM 404 C HIS A 27 -3.398 4.792 -7.540 1.00 0.00 C ATOM 405 O HIS A 27 -2.670 5.608 -6.974 1.00 0.00 O ATOM 406 CB HIS A 27 -5.415 5.820 -8.605 1.00 0.00 C ATOM 407 CG HIS A 27 -5.251 7.282 -8.325 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.298 8.101 -7.957 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.152 8.072 -8.359 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.851 9.331 -7.779 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.552 9.341 -8.016 1.00 0.00 N ATOM 0 HA HIS A 27 -5.353 3.929 -7.588 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.876 5.571 -9.519 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.469 5.610 -8.788 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.148 7.762 -8.609 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.447 10.184 -7.489 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.944 10.158 -7.954 1.00 0.00 H new ATOM 419 N CYS A 28 -2.927 3.762 -8.235 1.00 0.00 N ATOM 420 CA CYS A 28 -1.496 3.525 -8.376 1.00 0.00 C ATOM 421 C CYS A 28 -0.744 4.837 -8.583 1.00 0.00 C ATOM 422 O CYS A 28 -1.234 5.746 -9.254 1.00 0.00 O ATOM 423 CB CYS A 28 -1.227 2.580 -9.549 1.00 0.00 C ATOM 424 SG CYS A 28 0.520 2.093 -9.726 1.00 0.00 S ATOM 0 H CYS A 28 -3.516 3.078 -8.710 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.138 3.063 -7.456 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.833 1.682 -9.425 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.554 3.060 -10.471 1.00 0.00 H new ATOM 0 HG CYS A 28 0.590 0.926 -10.295 1.00 0.00 H new ATOM 429 N PHE A 29 0.447 4.928 -8.002 1.00 0.00 N ATOM 430 CA PHE A 29 1.267 6.129 -8.122 1.00 0.00 C ATOM 431 C PHE A 29 2.196 6.035 -9.328 1.00 0.00 C ATOM 432 O PHE A 29 2.682 7.048 -9.833 1.00 0.00 O ATOM 433 CB PHE A 29 2.086 6.342 -6.848 1.00 0.00 C ATOM 434 CG PHE A 29 3.024 7.512 -6.927 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.540 8.809 -6.877 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.390 7.315 -7.051 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.402 9.888 -6.950 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.256 8.389 -7.125 1.00 0.00 C ATOM 439 CZ PHE A 29 4.761 9.677 -7.073 1.00 0.00 C ATOM 0 H PHE A 29 0.867 4.185 -7.443 1.00 0.00 H new ATOM 0 HA PHE A 29 0.602 6.980 -8.264 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.406 6.488 -6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.660 5.439 -6.640 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.478 8.979 -6.780 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.783 6.310 -7.090 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.013 10.895 -6.911 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.318 8.221 -7.223 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.436 10.518 -7.128 1.00 0.00 H new ATOM 449 N LEU A 30 2.440 4.811 -9.786 1.00 0.00 N ATOM 450 CA LEU A 30 3.312 4.583 -10.933 1.00 0.00 C ATOM 451 C LEU A 30 2.580 4.872 -12.239 1.00 0.00 C ATOM 452 O LEU A 30 2.855 5.867 -12.910 1.00 0.00 O ATOM 453 CB LEU A 30 3.824 3.142 -10.930 1.00 0.00 C ATOM 454 CG LEU A 30 4.879 2.802 -11.984 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.226 3.397 -11.602 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.990 1.295 -12.161 1.00 0.00 C ATOM 0 H LEU A 30 2.046 3.962 -9.380 1.00 0.00 H new ATOM 0 HA LEU A 30 4.160 5.264 -10.855 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.240 2.928 -9.946 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.973 2.475 -11.068 1.00 0.00 H new ATOM 0 HG LEU A 30 4.569 3.237 -12.934 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.964 3.145 -12.363 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.137 4.481 -11.528 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.543 2.992 -10.641 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.745 1.072 -12.915 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.276 0.838 -11.214 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.028 0.894 -12.481 1.00 0.00 H new ATOM 468 N CYS A 31 1.645 3.997 -12.594 1.00 0.00 N ATOM 469 CA CYS A 31 0.872 4.158 -13.819 1.00 0.00 C ATOM 470 C CYS A 31 -0.272 5.147 -13.614 1.00 0.00 C ATOM 471 O CYS A 31 -0.468 6.060 -14.414 1.00 0.00 O ATOM 472 CB CYS A 31 0.317 2.808 -14.278 1.00 0.00 C ATOM 473 SG CYS A 31 -0.765 1.995 -13.058 1.00 0.00 S ATOM 0 H CYS A 31 1.404 3.169 -12.050 1.00 0.00 H new ATOM 0 HA CYS A 31 1.536 4.551 -14.589 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.241 2.952 -15.203 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.150 2.144 -14.508 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.186 1.999 -11.894 1.00 0.00 H new ATOM 478 N GLY A 32 -1.025 4.957 -12.534 1.00 0.00 N ATOM 479 CA GLY A 32 -2.140 5.840 -12.243 1.00 0.00 C ATOM 480 C GLY A 32 -3.479 5.142 -12.366 1.00 0.00 C ATOM 481 O GLY A 32 -4.506 5.785 -12.585 1.00 0.00 O ATOM 0 H GLY A 32 -0.883 4.208 -11.856 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.032 6.236 -11.233 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.113 6.691 -12.924 1.00 0.00 H new ATOM 485 N LYS A 33 -3.471 3.820 -12.227 1.00 0.00 N ATOM 486 CA LYS A 33 -4.694 3.033 -12.324 1.00 0.00 C ATOM 487 C LYS A 33 -5.455 3.044 -11.002 1.00 0.00 C ATOM 488 O LYS A 33 -4.854 3.052 -9.928 1.00 0.00 O ATOM 489 CB LYS A 33 -4.368 1.592 -12.725 1.00 0.00 C ATOM 490 CG LYS A 33 -5.531 0.632 -12.546 1.00 0.00 C ATOM 491 CD LYS A 33 -5.074 -0.815 -12.610 1.00 0.00 C ATOM 492 CE LYS A 33 -4.887 -1.277 -14.047 1.00 0.00 C ATOM 493 NZ LYS A 33 -3.551 -0.896 -14.583 1.00 0.00 N ATOM 0 H LYS A 33 -2.630 3.271 -12.047 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.325 3.483 -13.090 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.053 1.577 -13.768 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.524 1.241 -12.132 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.015 0.820 -11.587 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.276 0.814 -13.320 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.136 -0.926 -12.066 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.807 -1.452 -12.114 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.004 -2.360 -14.098 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.667 -0.842 -14.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.671 -0.229 -15.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.991 -0.446 -13.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.057 -1.747 -14.921 1.00 0.00 H new ATOM 507 N LYS A 34 -6.781 3.042 -11.088 1.00 0.00 N ATOM 508 CA LYS A 34 -7.625 3.049 -9.899 1.00 0.00 C ATOM 509 C LYS A 34 -7.281 1.880 -8.981 1.00 0.00 C ATOM 510 O LYS A 34 -6.854 0.821 -9.440 1.00 0.00 O ATOM 511 CB LYS A 34 -9.102 2.981 -10.296 1.00 0.00 C ATOM 512 CG LYS A 34 -9.414 1.875 -11.290 1.00 0.00 C ATOM 513 CD LYS A 34 -9.795 0.584 -10.585 1.00 0.00 C ATOM 514 CE LYS A 34 -11.294 0.502 -10.342 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.652 -0.645 -9.463 1.00 0.00 N ATOM 0 H LYS A 34 -7.295 3.036 -11.969 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.442 3.978 -9.360 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.704 2.833 -9.400 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.399 3.938 -10.725 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.229 2.189 -11.942 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.546 1.701 -11.926 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.476 -0.268 -11.186 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.267 0.519 -9.634 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.639 1.430 -9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.812 0.404 -11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.682 -0.666 -9.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.346 -1.533 -9.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.179 -0.538 -8.543 1.00 0.00 H new ATOM 604 N PHE A 41 -2.389 -1.329 -2.568 1.00 0.00 N ATOM 605 CA PHE A 41 -1.396 -1.916 -1.676 1.00 0.00 C ATOM 606 C PHE A 41 -0.410 -0.859 -1.189 1.00 0.00 C ATOM 607 O PHE A 41 -0.183 0.148 -1.859 1.00 0.00 O ATOM 608 CB PHE A 41 -0.643 -3.043 -2.386 1.00 0.00 C ATOM 609 CG PHE A 41 -1.529 -4.178 -2.816 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.956 -5.126 -1.901 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.934 -4.296 -4.136 1.00 0.00 C ATOM 612 CE1 PHE A 41 -2.772 -6.171 -2.293 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.750 -5.338 -4.534 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.168 -6.277 -3.611 1.00 0.00 C ATOM 0 HA PHE A 41 -1.919 -2.326 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.137 -2.636 -3.261 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.130 -3.428 -1.721 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.648 -5.048 -0.869 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.608 -3.566 -4.862 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.099 -6.903 -1.569 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.060 -5.418 -5.565 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.804 -7.093 -3.920 1.00 0.00 H new ATOM 624 N GLU A 42 0.173 -1.096 -0.018 1.00 0.00 N ATOM 625 CA GLU A 42 1.134 -0.163 0.559 1.00 0.00 C ATOM 626 C GLU A 42 2.545 -0.744 0.523 1.00 0.00 C ATOM 627 O GLU A 42 2.758 -1.908 0.863 1.00 0.00 O ATOM 628 CB GLU A 42 0.747 0.176 2.000 1.00 0.00 C ATOM 629 CG GLU A 42 1.591 1.280 2.614 1.00 0.00 C ATOM 630 CD GLU A 42 1.134 1.657 4.009 1.00 0.00 C ATOM 631 OE1 GLU A 42 0.472 0.823 4.662 1.00 0.00 O ATOM 632 OE2 GLU A 42 1.438 2.786 4.449 1.00 0.00 O ATOM 0 H GLU A 42 -0.003 -1.925 0.549 1.00 0.00 H new ATOM 0 HA GLU A 42 1.120 0.749 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.301 0.475 2.025 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.837 -0.721 2.612 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.632 0.958 2.651 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.553 2.161 1.973 1.00 0.00 H new ATOM 639 N CYS A 43 3.505 0.075 0.108 1.00 0.00 N ATOM 640 CA CYS A 43 4.896 -0.355 0.026 1.00 0.00 C ATOM 641 C CYS A 43 5.718 0.242 1.164 1.00 0.00 C ATOM 642 O CYS A 43 5.301 1.206 1.806 1.00 0.00 O ATOM 643 CB CYS A 43 5.498 0.051 -1.321 1.00 0.00 C ATOM 644 SG CYS A 43 7.129 -0.687 -1.659 1.00 0.00 S ATOM 0 H CYS A 43 3.345 1.041 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 43 4.921 -1.441 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.810 -0.236 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.588 1.137 -1.354 1.00 0.00 H new ATOM 0 HG CYS A 43 7.773 0.055 -2.511 1.00 0.00 H new ATOM 649 N ARG A 44 6.888 -0.338 1.409 1.00 0.00 N ATOM 650 CA ARG A 44 7.769 0.135 2.470 1.00 0.00 C ATOM 651 C ARG A 44 8.079 1.619 2.297 1.00 0.00 C ATOM 652 O ARG A 44 8.250 2.347 3.276 1.00 0.00 O ATOM 653 CB ARG A 44 9.069 -0.671 2.480 1.00 0.00 C ATOM 654 CG ARG A 44 9.059 -1.831 3.461 1.00 0.00 C ATOM 655 CD ARG A 44 9.843 -3.020 2.927 1.00 0.00 C ATOM 656 NE ARG A 44 10.503 -3.765 3.995 1.00 0.00 N ATOM 657 CZ ARG A 44 10.823 -5.051 3.905 1.00 0.00 C ATOM 658 NH1 ARG A 44 10.545 -5.731 2.801 1.00 0.00 N ATOM 659 NH2 ARG A 44 11.422 -5.660 4.920 1.00 0.00 N ATOM 0 H ARG A 44 7.248 -1.137 0.887 1.00 0.00 H new ATOM 0 HA ARG A 44 7.257 -0.003 3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.256 -1.056 1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.897 -0.006 2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.486 -1.509 4.411 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.030 -2.132 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.170 -3.684 2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.590 -2.671 2.214 1.00 0.00 H new ATOM 0 HE ARG A 44 10.731 -3.271 4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.084 -5.267 2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.792 -6.718 2.734 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.637 -5.141 5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.667 -6.648 4.849 1.00 0.00 H new ATOM 673 N CYS A 45 8.151 2.062 1.046 1.00 0.00 N ATOM 674 CA CYS A 45 8.441 3.458 0.744 1.00 0.00 C ATOM 675 C CYS A 45 7.271 4.355 1.139 1.00 0.00 C ATOM 676 O CYS A 45 7.465 5.451 1.663 1.00 0.00 O ATOM 677 CB CYS A 45 8.747 3.627 -0.745 1.00 0.00 C ATOM 678 SG CYS A 45 7.408 3.066 -1.847 1.00 0.00 S ATOM 0 H CYS A 45 8.012 1.473 0.225 1.00 0.00 H new ATOM 0 HA CYS A 45 9.315 3.755 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.952 4.679 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.655 3.074 -0.984 1.00 0.00 H new ATOM 0 HG CYS A 45 7.365 1.767 -1.851 1.00 0.00 H new ATOM 683 N GLY A 46 6.056 3.880 0.884 1.00 0.00 N ATOM 684 CA GLY A 46 4.873 4.651 1.219 1.00 0.00 C ATOM 685 C GLY A 46 4.108 5.102 -0.009 1.00 0.00 C ATOM 686 O GLY A 46 3.469 6.153 0.001 1.00 0.00 O ATOM 0 H GLY A 46 5.870 2.975 0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.219 4.050 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.165 5.524 1.802 1.00 0.00 H new ATOM 690 N ASN A 47 4.174 4.306 -1.071 1.00 0.00 N ATOM 691 CA ASN A 47 3.483 4.630 -2.314 1.00 0.00 C ATOM 692 C ASN A 47 2.469 3.548 -2.671 1.00 0.00 C ATOM 693 O ASN A 47 2.800 2.365 -2.721 1.00 0.00 O ATOM 694 CB ASN A 47 4.491 4.797 -3.453 1.00 0.00 C ATOM 695 CG ASN A 47 5.500 5.894 -3.176 1.00 0.00 C ATOM 696 OD1 ASN A 47 5.140 6.989 -2.742 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.772 5.605 -3.427 1.00 0.00 N ATOM 0 H ASN A 47 4.699 3.432 -1.096 1.00 0.00 H new ATOM 0 HA ASN A 47 2.949 5.569 -2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.017 3.855 -3.610 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.958 5.023 -4.376 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.496 6.304 -3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.025 4.684 -3.786 1.00 0.00 H new ATOM 704 N ASN A 48 1.231 3.964 -2.920 1.00 0.00 N ATOM 705 CA ASN A 48 0.167 3.030 -3.273 1.00 0.00 C ATOM 706 C ASN A 48 0.215 2.689 -4.759 1.00 0.00 C ATOM 707 O ASN A 48 0.050 3.561 -5.613 1.00 0.00 O ATOM 708 CB ASN A 48 -1.198 3.622 -2.917 1.00 0.00 C ATOM 709 CG ASN A 48 -1.807 4.403 -4.066 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.247 5.401 -4.519 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.960 3.949 -4.543 1.00 0.00 N ATOM 0 H ASN A 48 0.940 4.941 -2.884 1.00 0.00 H new ATOM 0 HA ASN A 48 0.317 2.113 -2.703 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.875 2.818 -2.628 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.093 4.277 -2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.418 4.432 -5.316 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.388 3.117 -4.136 1.00 0.00 H new ATOM 718 N PHE A 49 0.440 1.415 -5.061 1.00 0.00 N ATOM 719 CA PHE A 49 0.510 0.957 -6.444 1.00 0.00 C ATOM 720 C PHE A 49 -0.586 -0.064 -6.734 1.00 0.00 C ATOM 721 O PHE A 49 -1.313 -0.485 -5.834 1.00 0.00 O ATOM 722 CB PHE A 49 1.882 0.346 -6.733 1.00 0.00 C ATOM 723 CG PHE A 49 3.025 1.284 -6.464 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.183 2.437 -7.215 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.940 1.012 -5.460 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.233 3.302 -6.970 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.991 1.873 -5.210 1.00 0.00 C ATOM 728 CZ PHE A 49 5.139 3.019 -5.967 1.00 0.00 C ATOM 0 H PHE A 49 0.577 0.681 -4.366 1.00 0.00 H new ATOM 0 HA PHE A 49 0.361 1.819 -7.094 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.007 -0.550 -6.125 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.918 0.031 -7.776 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.478 2.663 -8.001 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.830 0.117 -4.866 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.345 4.198 -7.562 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.697 1.650 -4.423 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.961 3.692 -5.775 1.00 0.00 H new ATOM 738 N CYS A 50 -0.698 -0.459 -7.998 1.00 0.00 N ATOM 739 CA CYS A 50 -1.705 -1.430 -8.410 1.00 0.00 C ATOM 740 C CYS A 50 -1.203 -2.856 -8.199 1.00 0.00 C ATOM 741 O CYS A 50 -0.004 -3.087 -8.051 1.00 0.00 O ATOM 742 CB CYS A 50 -2.075 -1.220 -9.879 1.00 0.00 C ATOM 743 SG CYS A 50 -0.676 -1.402 -11.032 1.00 0.00 S ATOM 0 H CYS A 50 -0.104 -0.121 -8.755 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.592 -1.281 -7.794 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.852 -1.934 -10.152 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.501 -0.224 -9.996 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.585 -0.339 -11.775 1.00 0.00 H new ATOM 748 N ALA A 51 -2.130 -3.808 -8.187 1.00 0.00 N ATOM 749 CA ALA A 51 -1.783 -5.210 -7.997 1.00 0.00 C ATOM 750 C ALA A 51 -0.701 -5.646 -8.980 1.00 0.00 C ATOM 751 O ALA A 51 -0.025 -6.652 -8.767 1.00 0.00 O ATOM 752 CB ALA A 51 -3.019 -6.085 -8.147 1.00 0.00 C ATOM 0 H ALA A 51 -3.128 -3.633 -8.307 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.389 -5.327 -6.988 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.745 -7.130 -8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.761 -5.798 -7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.438 -5.955 -9.145 1.00 0.00 H new ATOM 758 N SER A 52 -0.544 -4.883 -10.056 1.00 0.00 N ATOM 759 CA SER A 52 0.453 -5.193 -11.074 1.00 0.00 C ATOM 760 C SER A 52 1.801 -4.569 -10.723 1.00 0.00 C ATOM 761 O SER A 52 2.855 -5.117 -11.046 1.00 0.00 O ATOM 762 CB SER A 52 -0.012 -4.692 -12.443 1.00 0.00 C ATOM 763 OG SER A 52 0.670 -5.362 -13.489 1.00 0.00 O ATOM 0 H SER A 52 -1.094 -4.045 -10.246 1.00 0.00 H new ATOM 0 HA SER A 52 0.572 -6.276 -11.112 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.086 -4.849 -12.546 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.162 -3.619 -12.520 1.00 0.00 H new ATOM 0 HG SER A 52 0.354 -5.025 -14.354 1.00 0.00 H new ATOM 769 N HIS A 53 1.758 -3.418 -10.059 1.00 0.00 N ATOM 770 CA HIS A 53 2.975 -2.718 -9.662 1.00 0.00 C ATOM 771 C HIS A 53 3.083 -2.636 -8.143 1.00 0.00 C ATOM 772 O HIS A 53 3.836 -1.822 -7.608 1.00 0.00 O ATOM 773 CB HIS A 53 2.999 -1.313 -10.264 1.00 0.00 C ATOM 774 CG HIS A 53 2.810 -1.293 -11.749 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.389 -0.177 -12.440 1.00 0.00 N ATOM 776 CD2 HIS A 53 2.990 -2.263 -12.677 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.317 -0.461 -13.728 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.677 -1.720 -13.899 1.00 0.00 N ATOM 0 H HIS A 53 0.894 -2.950 -9.785 1.00 0.00 H new ATOM 0 HA HIS A 53 3.829 -3.281 -10.039 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.216 -0.714 -9.799 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.950 -0.839 -10.021 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.318 -3.275 -12.491 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.015 0.221 -14.509 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.716 -2.209 -14.793 1.00 0.00 H new ATOM 786 N ARG A 54 2.327 -3.484 -7.453 1.00 0.00 N ATOM 787 CA ARG A 54 2.337 -3.505 -5.996 1.00 0.00 C ATOM 788 C ARG A 54 3.718 -3.883 -5.467 1.00 0.00 C ATOM 789 O ARG A 54 4.156 -3.381 -4.432 1.00 0.00 O ATOM 790 CB ARG A 54 1.291 -4.491 -5.472 1.00 0.00 C ATOM 791 CG ARG A 54 1.737 -5.943 -5.536 1.00 0.00 C ATOM 792 CD ARG A 54 0.585 -6.893 -5.247 1.00 0.00 C ATOM 793 NE ARG A 54 1.049 -8.166 -4.702 1.00 0.00 N ATOM 794 CZ ARG A 54 1.403 -8.336 -3.433 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.347 -7.319 -2.583 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.815 -9.525 -3.011 1.00 0.00 N ATOM 0 H ARG A 54 1.700 -4.166 -7.880 1.00 0.00 H new ATOM 0 HA ARG A 54 2.093 -2.504 -5.641 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.051 -4.239 -4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.374 -4.376 -6.049 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.146 -6.156 -6.523 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.538 -6.111 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.102 -6.426 -4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.025 -7.074 -6.165 1.00 0.00 H new ATOM 0 HE ARG A 54 1.104 -8.968 -5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.031 -6.403 -2.903 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.619 -7.453 -1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.860 -10.309 -3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.087 -9.654 -2.036 1.00 0.00 H new ATOM 810 N TYR A 55 4.397 -4.770 -6.185 1.00 0.00 N ATOM 811 CA TYR A 55 5.727 -5.218 -5.787 1.00 0.00 C ATOM 812 C TYR A 55 6.736 -4.078 -5.881 1.00 0.00 C ATOM 813 O TYR A 55 6.515 -3.095 -6.589 1.00 0.00 O ATOM 814 CB TYR A 55 6.178 -6.387 -6.664 1.00 0.00 C ATOM 815 CG TYR A 55 5.074 -7.373 -6.974 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.178 -7.139 -8.009 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.929 -8.539 -6.231 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.167 -8.037 -8.294 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.923 -9.443 -6.511 1.00 0.00 C ATOM 820 CZ TYR A 55 3.044 -9.187 -7.543 1.00 0.00 C ATOM 821 OH TYR A 55 2.040 -10.084 -7.826 1.00 0.00 O ATOM 0 H TYR A 55 4.049 -5.193 -7.045 1.00 0.00 H new ATOM 0 HA TYR A 55 5.676 -5.549 -4.750 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.577 -5.995 -7.600 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.993 -6.912 -6.165 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.273 -6.241 -8.601 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.614 -8.741 -5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.477 -7.839 -9.101 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.825 -10.345 -5.925 1.00 0.00 H new ATOM 0 HH TYR A 55 2.093 -10.841 -7.206 1.00 0.00 H new ATOM 831 N ALA A 56 7.845 -4.217 -5.163 1.00 0.00 N ATOM 832 CA ALA A 56 8.891 -3.201 -5.166 1.00 0.00 C ATOM 833 C ALA A 56 9.540 -3.087 -6.541 1.00 0.00 C ATOM 834 O ALA A 56 9.361 -2.090 -7.240 1.00 0.00 O ATOM 835 CB ALA A 56 9.939 -3.519 -4.110 1.00 0.00 C ATOM 0 H ALA A 56 8.043 -5.024 -4.571 1.00 0.00 H new ATOM 0 HA ALA A 56 8.432 -2.241 -4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.714 -2.752 -4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.469 -3.543 -3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.386 -4.490 -4.322 1.00 0.00 H new ATOM 841 N GLU A 57 10.295 -4.113 -6.922 1.00 0.00 N ATOM 842 CA GLU A 57 10.972 -4.125 -8.213 1.00 0.00 C ATOM 843 C GLU A 57 10.061 -3.581 -9.310 1.00 0.00 C ATOM 844 O GLU A 57 10.512 -2.883 -10.217 1.00 0.00 O ATOM 845 CB GLU A 57 11.421 -5.544 -8.565 1.00 0.00 C ATOM 846 CG GLU A 57 10.281 -6.547 -8.622 1.00 0.00 C ATOM 847 CD GLU A 57 10.718 -7.898 -9.155 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.895 -8.264 -8.951 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.883 -8.588 -9.776 1.00 0.00 O ATOM 0 H GLU A 57 10.453 -4.946 -6.355 1.00 0.00 H new ATOM 0 HA GLU A 57 11.849 -3.482 -8.141 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.927 -5.527 -9.530 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.151 -5.878 -7.828 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.863 -6.673 -7.623 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.485 -6.152 -9.254 1.00 0.00 H new ATOM 856 N ALA A 58 8.776 -3.907 -9.219 1.00 0.00 N ATOM 857 CA ALA A 58 7.800 -3.451 -10.202 1.00 0.00 C ATOM 858 C ALA A 58 7.908 -1.946 -10.425 1.00 0.00 C ATOM 859 O ALA A 58 7.848 -1.471 -11.559 1.00 0.00 O ATOM 860 CB ALA A 58 6.393 -3.821 -9.759 1.00 0.00 C ATOM 0 H ALA A 58 8.386 -4.485 -8.475 1.00 0.00 H new ATOM 0 HA ALA A 58 8.014 -3.948 -11.148 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.675 -3.475 -10.502 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.316 -4.904 -9.657 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.178 -3.350 -8.800 1.00 0.00 H new ATOM 866 N HIS A 59 8.067 -1.201 -9.336 1.00 0.00 N ATOM 867 CA HIS A 59 8.183 0.251 -9.413 1.00 0.00 C ATOM 868 C HIS A 59 9.581 0.706 -9.006 1.00 0.00 C ATOM 869 O HIS A 59 9.761 1.813 -8.499 1.00 0.00 O ATOM 870 CB HIS A 59 7.137 0.915 -8.518 1.00 0.00 C ATOM 871 CG HIS A 59 7.359 0.675 -7.056 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.605 -0.210 -6.316 1.00 0.00 N ATOM 873 CD2 HIS A 59 8.259 1.210 -6.198 1.00 0.00 C ATOM 874 CE1 HIS A 59 7.031 -0.209 -5.065 1.00 0.00 C ATOM 875 NE2 HIS A 59 8.034 0.644 -4.967 1.00 0.00 N ATOM 0 H HIS A 59 8.118 -1.579 -8.390 1.00 0.00 H new ATOM 0 HA HIS A 59 8.009 0.551 -10.446 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.139 1.989 -8.706 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.149 0.545 -8.792 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.013 1.945 -6.437 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.627 -0.805 -4.260 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.557 0.849 -4.116 1.00 0.00 H new ATOM 883 N GLY A 60 10.569 -0.155 -9.232 1.00 0.00 N ATOM 884 CA GLY A 60 11.937 0.177 -8.882 1.00 0.00 C ATOM 885 C GLY A 60 12.036 0.911 -7.560 1.00 0.00 C ATOM 886 O GLY A 60 12.707 1.939 -7.460 1.00 0.00 O ATOM 0 H GLY A 60 10.446 -1.077 -9.651 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.528 -0.738 -8.831 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.371 0.793 -9.669 1.00 0.00 H new ATOM 890 N CYS A 61 11.365 0.384 -6.541 1.00 0.00 N ATOM 891 CA CYS A 61 11.378 0.996 -5.218 1.00 0.00 C ATOM 892 C CYS A 61 12.762 1.547 -4.886 1.00 0.00 C ATOM 893 O CYS A 61 13.764 1.120 -5.458 1.00 0.00 O ATOM 894 CB CYS A 61 10.955 -0.022 -4.157 1.00 0.00 C ATOM 895 SG CYS A 61 10.568 0.711 -2.535 1.00 0.00 S ATOM 0 H CYS A 61 10.805 -0.466 -6.607 1.00 0.00 H new ATOM 0 HA CYS A 61 10.668 1.823 -5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.080 -0.564 -4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.753 -0.753 -4.032 1.00 0.00 H new ATOM 0 HG CYS A 61 10.219 -0.228 -1.707 1.00 0.00 H new ATOM 900 N ASN A 62 12.808 2.497 -3.958 1.00 0.00 N ATOM 901 CA ASN A 62 14.069 3.107 -3.551 1.00 0.00 C ATOM 902 C ASN A 62 14.486 2.619 -2.167 1.00 0.00 C ATOM 903 O ASN A 62 15.675 2.542 -1.857 1.00 0.00 O ATOM 904 CB ASN A 62 13.945 4.632 -3.550 1.00 0.00 C ATOM 905 CG ASN A 62 13.475 5.173 -2.214 1.00 0.00 C ATOM 906 OD1 ASN A 62 14.247 5.259 -1.260 1.00 0.00 O ATOM 907 ND2 ASN A 62 12.201 5.541 -2.141 1.00 0.00 N ATOM 0 H ASN A 62 11.987 2.861 -3.474 1.00 0.00 H new ATOM 0 HA ASN A 62 14.835 2.812 -4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.911 5.072 -3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.246 4.937 -4.329 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.827 5.913 -1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 62 11.597 5.452 -2.958 1.00 0.00 H new