USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 473 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 4 ASN :FLIP amide:sc= -0.854 F(o=-15!,f=-5.9) USER MOD Set 1.2: A 60 ASN : amide:sc= -5.01! C(o=-5.9!,f=-12!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 164:sc= -0.0433 (180deg=-0.47) USER MOD Single : A 5 GLN : amide:sc= -0.5 K(o=-0.5,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 155:sc= 0.291 (180deg=-0.826) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= -0.0691 (180deg=-0.512) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.3!) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -144:sc= -1.8 (180deg=-3.33!) USER MOD Single : A 24 MET CE :methyl -159:sc= -1.39 (180deg=-3.27!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -1.25 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 137:sc= -0.0549 (180deg=-0.483) USER MOD Single : A 44 LYS NZ :NH3+ -115:sc= -0.711 (180deg=-2.6!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -27:sc= 0.4 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -135:sc= -0.0266 (180deg=-2.63!) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.161 F(o=-1.9,f=-0.16) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= -0.094 (180deg=-0.587) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.525 -13.521 -2.528 1.00 0.00 N ATOM 2 CA LEU A 1 -4.828 -12.209 -2.623 1.00 0.00 C ATOM 3 C LEU A 1 -4.536 -11.659 -1.231 1.00 0.00 C ATOM 4 O LEU A 1 -5.434 -11.459 -0.437 1.00 0.00 O ATOM 5 CB LEU A 1 -5.697 -11.203 -3.382 1.00 0.00 C ATOM 6 CG LEU A 1 -5.084 -9.789 -3.302 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.675 -9.755 -3.898 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.965 -8.834 -4.088 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.717 -13.882 -3.484 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.923 -14.198 -2.017 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.423 -13.401 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.890 -12.361 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.789 -11.507 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.703 -11.194 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.022 -9.499 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.273 -8.744 -3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.031 -10.442 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.716 -10.055 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.545 -7.829 -4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.016 -9.158 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.968 -8.828 -3.660 1.00 0.00 H new ATOM 22 N LYS A 2 -3.278 -11.430 -0.973 1.00 0.00 N ATOM 23 CA LYS A 2 -2.879 -10.893 0.345 1.00 0.00 C ATOM 24 C LYS A 2 -1.653 -9.989 0.218 1.00 0.00 C ATOM 25 O LYS A 2 -0.614 -10.389 -0.264 1.00 0.00 O ATOM 26 CB LYS A 2 -2.604 -12.076 1.254 1.00 0.00 C ATOM 27 CG LYS A 2 -1.628 -13.073 0.618 1.00 0.00 C ATOM 28 CD LYS A 2 -1.283 -14.111 1.681 1.00 0.00 C ATOM 29 CE LYS A 2 -0.406 -15.195 1.065 1.00 0.00 C ATOM 30 NZ LYS A 2 0.846 -14.599 0.519 1.00 0.00 N ATOM 0 H LYS A 2 -2.511 -11.594 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.675 -10.277 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.194 -11.720 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.541 -12.582 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.079 -13.550 -0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.729 -12.563 0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.763 -13.636 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.195 -14.551 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.162 -15.946 1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.951 -15.705 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.544 -15.351 0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.638 -14.115 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.231 -13.915 1.201 1.00 0.00 H new ATOM 44 N CYS A 3 -1.795 -8.770 0.656 1.00 0.00 N ATOM 45 CA CYS A 3 -0.663 -7.830 0.567 1.00 0.00 C ATOM 46 C CYS A 3 0.186 -7.750 1.830 1.00 0.00 C ATOM 47 O CYS A 3 -0.315 -7.805 2.934 1.00 0.00 O ATOM 48 CB CYS A 3 -1.213 -6.498 0.284 1.00 0.00 C ATOM 49 SG CYS A 3 -2.926 -6.317 -0.251 1.00 0.00 S ATOM 0 H CYS A 3 -2.647 -8.392 1.070 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.002 -8.193 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.092 -5.900 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.585 -6.046 -0.484 1.00 0.00 H new ATOM 54 N ASN A 4 1.465 -7.615 1.624 1.00 0.00 N ATOM 55 CA ASN A 4 2.389 -7.520 2.789 1.00 0.00 C ATOM 56 C ASN A 4 2.253 -6.093 3.300 1.00 0.00 C ATOM 57 O ASN A 4 1.903 -5.211 2.540 1.00 0.00 O ATOM 58 CB ASN A 4 3.829 -7.773 2.350 1.00 0.00 C ATOM 59 CG ASN A 4 4.279 -6.652 1.415 1.00 0.00 C ATOM 60 OD1 ASN A 4 3.670 -6.506 0.273 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 5.186 -5.900 1.713 1.00 0.00 N flip ATOM 0 H ASN A 4 1.909 -7.566 0.707 1.00 0.00 H new ATOM 0 HA ASN A 4 2.145 -8.258 3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.483 -7.820 3.221 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.903 -8.735 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.667 -6.009 2.606 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.467 -5.159 1.070 1.00 0.00 H new ATOM 68 N GLN A 5 2.528 -5.887 4.559 1.00 0.00 N ATOM 69 CA GLN A 5 2.402 -4.502 5.090 1.00 0.00 C ATOM 70 C GLN A 5 3.721 -3.785 5.421 1.00 0.00 C ATOM 71 O GLN A 5 4.358 -3.315 4.500 1.00 0.00 O ATOM 72 CB GLN A 5 1.480 -4.558 6.330 1.00 0.00 C ATOM 73 CG GLN A 5 1.679 -5.879 7.031 1.00 0.00 C ATOM 74 CD GLN A 5 0.904 -5.910 8.343 1.00 0.00 C ATOM 75 OE1 GLN A 5 0.961 -4.996 9.141 1.00 0.00 O ATOM 76 NE2 GLN A 5 0.165 -6.955 8.601 1.00 0.00 N ATOM 0 H GLN A 5 2.827 -6.597 5.227 1.00 0.00 H new ATOM 0 HA GLN A 5 1.982 -3.895 4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.709 -3.735 7.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.438 -4.444 6.030 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.347 -6.693 6.386 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.740 -6.038 7.225 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.116 -7.723 7.932 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.364 -7.003 9.472 1.00 0.00 H new ATOM 85 N LEU A 6 4.125 -3.700 6.669 1.00 0.00 N ATOM 86 CA LEU A 6 5.410 -2.978 6.961 1.00 0.00 C ATOM 87 C LEU A 6 6.739 -3.700 7.281 1.00 0.00 C ATOM 88 O LEU A 6 7.454 -4.093 6.382 1.00 0.00 O ATOM 89 CB LEU A 6 5.152 -1.972 8.126 1.00 0.00 C ATOM 90 CG LEU A 6 4.370 -0.683 7.730 1.00 0.00 C ATOM 91 CD1 LEU A 6 5.155 0.140 6.695 1.00 0.00 C ATOM 92 CD2 LEU A 6 2.971 -0.987 7.188 1.00 0.00 C ATOM 0 H LEU A 6 3.638 -4.087 7.478 1.00 0.00 H new ATOM 0 HA LEU A 6 5.620 -2.582 5.968 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.599 -2.486 8.912 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.112 -1.679 8.551 1.00 0.00 H new ATOM 0 HG LEU A 6 4.254 -0.103 8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.588 1.034 6.435 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.118 0.430 7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.316 -0.460 5.800 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.471 -0.054 6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.053 -1.614 6.300 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.391 -1.509 7.949 1.00 0.00 H new ATOM 104 N ILE A 7 7.037 -3.860 8.546 1.00 0.00 N ATOM 105 CA ILE A 7 8.318 -4.531 8.944 1.00 0.00 C ATOM 106 C ILE A 7 8.430 -6.078 8.928 1.00 0.00 C ATOM 107 O ILE A 7 9.026 -6.564 7.988 1.00 0.00 O ATOM 108 CB ILE A 7 8.703 -3.972 10.360 1.00 0.00 C ATOM 109 CG1 ILE A 7 7.504 -3.250 11.044 1.00 0.00 C ATOM 110 CG2 ILE A 7 9.811 -2.935 10.141 1.00 0.00 C ATOM 111 CD1 ILE A 7 7.739 -3.113 12.541 1.00 0.00 C ATOM 0 H ILE A 7 6.450 -3.556 9.323 1.00 0.00 H new ATOM 0 HA ILE A 7 9.009 -4.281 8.138 1.00 0.00 H new ATOM 0 HB ILE A 7 9.011 -4.799 10.999 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.367 -2.264 10.601 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.586 -3.810 10.865 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.113 -2.517 11.101 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.669 -3.413 9.668 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.440 -2.137 9.498 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.889 -2.606 12.998 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.852 -4.103 12.984 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.645 -2.532 12.715 1.00 0.00 H new ATOM 123 N PRO A 8 7.920 -6.847 9.867 1.00 0.00 N ATOM 124 CA PRO A 8 8.058 -8.331 9.804 1.00 0.00 C ATOM 125 C PRO A 8 7.314 -8.859 8.574 1.00 0.00 C ATOM 126 O PRO A 8 6.683 -8.088 7.884 1.00 0.00 O ATOM 127 CB PRO A 8 7.490 -8.795 11.157 1.00 0.00 C ATOM 128 CG PRO A 8 6.465 -7.715 11.494 1.00 0.00 C ATOM 129 CD PRO A 8 7.164 -6.426 11.074 1.00 0.00 C ATOM 0 HA PRO A 8 9.074 -8.705 9.677 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.028 -9.780 11.083 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.267 -8.864 11.918 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.532 -7.862 10.950 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.218 -7.712 12.556 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.451 -5.633 10.850 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.824 -6.050 11.855 1.00 0.00 H new ATOM 137 N PRO A 9 7.389 -10.135 8.295 1.00 0.00 N ATOM 138 CA PRO A 9 6.687 -10.708 7.123 1.00 0.00 C ATOM 139 C PRO A 9 5.172 -10.585 7.209 1.00 0.00 C ATOM 140 O PRO A 9 4.505 -11.008 6.289 1.00 0.00 O ATOM 141 CB PRO A 9 7.132 -12.163 7.061 1.00 0.00 C ATOM 142 CG PRO A 9 7.478 -12.471 8.536 1.00 0.00 C ATOM 143 CD PRO A 9 8.148 -11.175 9.041 1.00 0.00 C ATOM 0 HA PRO A 9 6.944 -10.160 6.217 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.342 -12.813 6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.993 -12.296 6.406 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.585 -12.710 9.114 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.149 -13.326 8.618 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.051 -11.058 10.120 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.213 -11.148 8.812 1.00 0.00 H new ATOM 151 N PHE A 10 4.647 -10.023 8.267 1.00 0.00 N ATOM 152 CA PHE A 10 3.164 -9.927 8.320 1.00 0.00 C ATOM 153 C PHE A 10 2.503 -9.328 7.076 1.00 0.00 C ATOM 154 O PHE A 10 2.966 -8.400 6.447 1.00 0.00 O ATOM 155 CB PHE A 10 2.737 -9.123 9.595 1.00 0.00 C ATOM 156 CG PHE A 10 3.287 -7.704 9.719 1.00 0.00 C ATOM 157 CD1 PHE A 10 4.134 -7.164 8.788 1.00 0.00 C ATOM 158 CD2 PHE A 10 2.916 -6.941 10.808 1.00 0.00 C ATOM 159 CE1 PHE A 10 4.609 -5.885 8.931 1.00 0.00 C ATOM 160 CE2 PHE A 10 3.390 -5.652 10.958 1.00 0.00 C ATOM 161 CZ PHE A 10 4.237 -5.125 10.015 1.00 0.00 C ATOM 0 H PHE A 10 5.157 -9.642 9.064 1.00 0.00 H new ATOM 0 HA PHE A 10 2.805 -10.955 8.362 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.648 -9.071 9.617 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.047 -9.688 10.474 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.431 -7.752 7.932 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.249 -7.356 11.549 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.278 -5.473 8.189 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.096 -5.062 11.813 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.610 -4.117 10.124 1.00 0.00 H new ATOM 171 N TRP A 11 1.403 -9.939 6.753 1.00 0.00 N ATOM 172 CA TRP A 11 0.606 -9.523 5.584 1.00 0.00 C ATOM 173 C TRP A 11 -0.870 -9.537 5.953 1.00 0.00 C ATOM 174 O TRP A 11 -1.219 -9.836 7.078 1.00 0.00 O ATOM 175 CB TRP A 11 0.952 -10.504 4.488 1.00 0.00 C ATOM 176 CG TRP A 11 0.799 -11.924 5.030 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.802 -12.642 5.587 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.316 -12.664 5.046 1.00 0.00 C ATOM 179 NE1 TRP A 11 1.220 -13.778 5.907 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.073 -13.893 5.619 1.00 0.00 C ATOM 181 CE3 TRP A 11 -1.563 -12.338 4.581 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.114 -14.802 5.723 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -2.588 -13.237 4.683 1.00 0.00 C ATOM 184 CH2 TRP A 11 -2.374 -14.469 5.252 1.00 0.00 C ATOM 0 H TRP A 11 1.017 -10.730 7.268 1.00 0.00 H new ATOM 0 HA TRP A 11 0.823 -8.508 5.250 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.298 -10.356 3.629 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.973 -10.340 4.143 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.832 -12.352 5.734 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.737 -14.535 6.355 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.736 -11.370 4.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.943 -15.770 6.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.570 -12.978 4.315 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.186 -15.177 5.332 1.00 0.00 H new ATOM 195 N LYS A 12 -1.700 -9.217 4.999 1.00 0.00 N ATOM 196 CA LYS A 12 -3.165 -9.200 5.266 1.00 0.00 C ATOM 197 C LYS A 12 -3.928 -9.695 4.049 1.00 0.00 C ATOM 198 O LYS A 12 -3.501 -9.522 2.923 1.00 0.00 O ATOM 199 CB LYS A 12 -3.650 -7.798 5.555 1.00 0.00 C ATOM 200 CG LYS A 12 -2.892 -7.202 6.755 1.00 0.00 C ATOM 201 CD LYS A 12 -3.263 -5.724 6.941 1.00 0.00 C ATOM 202 CE LYS A 12 -2.684 -4.900 5.781 1.00 0.00 C ATOM 203 NZ LYS A 12 -2.886 -3.448 6.045 1.00 0.00 N ATOM 0 H LYS A 12 -1.428 -8.967 4.048 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.340 -9.844 6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.505 -7.169 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.720 -7.813 5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.133 -7.761 7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.818 -7.297 6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.347 -5.612 6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.874 -5.357 7.891 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.621 -5.114 5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.169 -5.180 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.168 -2.899 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.834 -3.165 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.797 -3.265 7.065 1.00 0.00 H new ATOM 217 N THR A 13 -5.050 -10.288 4.343 1.00 0.00 N ATOM 218 CA THR A 13 -5.923 -10.833 3.265 1.00 0.00 C ATOM 219 C THR A 13 -6.848 -9.720 2.792 1.00 0.00 C ATOM 220 O THR A 13 -7.552 -9.117 3.576 1.00 0.00 O ATOM 221 CB THR A 13 -6.756 -12.003 3.804 1.00 0.00 C ATOM 222 OG1 THR A 13 -5.818 -13.032 4.067 1.00 0.00 O ATOM 223 CG2 THR A 13 -7.643 -12.579 2.693 1.00 0.00 C ATOM 0 H THR A 13 -5.403 -10.420 5.291 1.00 0.00 H new ATOM 0 HA THR A 13 -5.312 -11.195 2.438 1.00 0.00 H new ATOM 0 HB THR A 13 -7.355 -11.679 4.655 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.285 -13.818 4.419 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.229 -13.409 3.089 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.315 -11.803 2.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.017 -12.935 1.875 1.00 0.00 H new ATOM 231 N CYS A 14 -6.811 -9.490 1.511 1.00 0.00 N ATOM 232 CA CYS A 14 -7.654 -8.431 0.890 1.00 0.00 C ATOM 233 C CYS A 14 -9.162 -8.750 0.888 1.00 0.00 C ATOM 234 O CYS A 14 -9.583 -9.660 0.204 1.00 0.00 O ATOM 235 CB CYS A 14 -7.131 -8.253 -0.509 1.00 0.00 C ATOM 236 SG CYS A 14 -5.430 -7.651 -0.582 1.00 0.00 S ATOM 0 H CYS A 14 -6.221 -10.001 0.855 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.580 -7.516 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.192 -9.207 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.777 -7.555 -1.042 1.00 0.00 H new ATOM 241 N PRO A 15 -9.942 -8.007 1.642 1.00 0.00 N ATOM 242 CA PRO A 15 -11.415 -8.208 1.733 1.00 0.00 C ATOM 243 C PRO A 15 -12.112 -8.134 0.370 1.00 0.00 C ATOM 244 O PRO A 15 -11.628 -7.498 -0.546 1.00 0.00 O ATOM 245 CB PRO A 15 -11.906 -7.119 2.674 1.00 0.00 C ATOM 246 CG PRO A 15 -10.662 -6.792 3.518 1.00 0.00 C ATOM 247 CD PRO A 15 -9.504 -6.879 2.511 1.00 0.00 C ATOM 0 HA PRO A 15 -11.650 -9.207 2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.262 -6.246 2.127 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.733 -7.466 3.294 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.731 -5.800 3.964 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -10.535 -7.501 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.380 -5.953 1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.552 -7.085 3.000 1.00 0.00 H new ATOM 255 N LYS A 16 -13.239 -8.793 0.286 1.00 0.00 N ATOM 256 CA LYS A 16 -14.011 -8.792 -0.989 1.00 0.00 C ATOM 257 C LYS A 16 -14.286 -7.341 -1.369 1.00 0.00 C ATOM 258 O LYS A 16 -14.670 -6.544 -0.537 1.00 0.00 O ATOM 259 CB LYS A 16 -15.323 -9.544 -0.774 1.00 0.00 C ATOM 260 CG LYS A 16 -16.121 -9.541 -2.081 1.00 0.00 C ATOM 261 CD LYS A 16 -17.416 -10.325 -1.858 1.00 0.00 C ATOM 262 CE LYS A 16 -18.222 -10.342 -3.161 1.00 0.00 C ATOM 263 NZ LYS A 16 -18.584 -8.952 -3.560 1.00 0.00 N ATOM 0 H LYS A 16 -13.656 -9.331 1.046 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.454 -9.282 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.122 -10.568 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.901 -9.073 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.344 -8.519 -2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.537 -9.993 -2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -17.189 -11.343 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -18.000 -9.867 -1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -17.639 -10.815 -3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -19.125 -10.938 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.387 -8.978 -4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.849 -8.406 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -17.769 -8.500 -4.023 1.00 0.00 H new ATOM 277 N GLY A 17 -14.083 -7.035 -2.620 1.00 0.00 N ATOM 278 CA GLY A 17 -14.316 -5.642 -3.087 1.00 0.00 C ATOM 279 C GLY A 17 -12.981 -4.916 -2.933 1.00 0.00 C ATOM 280 O GLY A 17 -12.508 -4.262 -3.840 1.00 0.00 O ATOM 0 H GLY A 17 -13.767 -7.688 -3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.649 -5.629 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.094 -5.158 -2.496 1.00 0.00 H new ATOM 284 N LYS A 18 -12.408 -5.059 -1.766 1.00 0.00 N ATOM 285 CA LYS A 18 -11.117 -4.428 -1.464 1.00 0.00 C ATOM 286 C LYS A 18 -9.988 -5.347 -1.924 1.00 0.00 C ATOM 287 O LYS A 18 -8.999 -5.510 -1.238 1.00 0.00 O ATOM 288 CB LYS A 18 -11.015 -4.213 0.031 1.00 0.00 C ATOM 289 CG LYS A 18 -12.097 -3.247 0.467 1.00 0.00 C ATOM 290 CD LYS A 18 -13.501 -3.812 0.413 1.00 0.00 C ATOM 291 CE LYS A 18 -14.438 -2.870 1.163 1.00 0.00 C ATOM 292 NZ LYS A 18 -15.828 -3.401 1.104 1.00 0.00 N ATOM 0 H LYS A 18 -12.802 -5.604 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.039 -3.471 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.124 -5.162 0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.032 -3.818 0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.888 -2.923 1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.051 -2.360 -0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.825 -3.921 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.526 -4.805 0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.119 -2.772 2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.399 -1.874 0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.467 -2.759 1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.130 -3.473 0.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.859 -4.343 1.544 1.00 0.00 H new ATOM 306 N ASN A 19 -10.168 -5.924 -3.078 1.00 0.00 N ATOM 307 CA ASN A 19 -9.133 -6.843 -3.618 1.00 0.00 C ATOM 308 C ASN A 19 -8.015 -6.099 -4.349 1.00 0.00 C ATOM 309 O ASN A 19 -7.412 -6.638 -5.255 1.00 0.00 O ATOM 310 CB ASN A 19 -9.832 -7.816 -4.553 1.00 0.00 C ATOM 311 CG ASN A 19 -10.931 -8.513 -3.747 1.00 0.00 C ATOM 312 OD1 ASN A 19 -12.077 -8.561 -4.148 1.00 0.00 O ATOM 313 ND2 ASN A 19 -10.625 -9.066 -2.604 1.00 0.00 N ATOM 0 H ASN A 19 -10.989 -5.798 -3.670 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.652 -7.369 -2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.257 -7.289 -5.407 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.124 -8.545 -4.948 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.346 -9.534 -2.055 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.665 -9.030 -2.261 1.00 0.00 H new ATOM 320 N LEU A 20 -7.766 -4.881 -3.948 1.00 0.00 N ATOM 321 CA LEU A 20 -6.685 -4.095 -4.610 1.00 0.00 C ATOM 322 C LEU A 20 -5.692 -3.678 -3.536 1.00 0.00 C ATOM 323 O LEU A 20 -6.073 -3.082 -2.550 1.00 0.00 O ATOM 324 CB LEU A 20 -7.240 -2.829 -5.266 1.00 0.00 C ATOM 325 CG LEU A 20 -8.135 -3.089 -6.511 1.00 0.00 C ATOM 326 CD1 LEU A 20 -7.436 -4.013 -7.516 1.00 0.00 C ATOM 327 CD2 LEU A 20 -9.518 -3.651 -6.142 1.00 0.00 C ATOM 0 H LEU A 20 -8.260 -4.399 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.220 -4.709 -5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.819 -2.276 -4.527 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.406 -2.192 -5.560 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.295 -2.117 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.087 -4.175 -8.375 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.506 -3.552 -7.848 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.218 -4.969 -7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.099 -3.813 -7.050 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.397 -4.597 -5.615 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.039 -2.942 -5.499 1.00 0.00 H new ATOM 339 N CYS A 21 -4.445 -3.997 -3.752 1.00 0.00 N ATOM 340 CA CYS A 21 -3.417 -3.622 -2.741 1.00 0.00 C ATOM 341 C CYS A 21 -2.804 -2.266 -3.078 1.00 0.00 C ATOM 342 O CYS A 21 -2.974 -1.767 -4.171 1.00 0.00 O ATOM 343 CB CYS A 21 -2.325 -4.688 -2.717 1.00 0.00 C ATOM 344 SG CYS A 21 -2.797 -6.376 -2.266 1.00 0.00 S ATOM 0 H CYS A 21 -4.097 -4.494 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.890 -3.554 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.869 -4.722 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.553 -4.360 -2.021 1.00 0.00 H new ATOM 349 N TYR A 22 -2.109 -1.693 -2.134 1.00 0.00 N ATOM 350 CA TYR A 22 -1.483 -0.366 -2.394 1.00 0.00 C ATOM 351 C TYR A 22 -0.334 -0.122 -1.406 1.00 0.00 C ATOM 352 O TYR A 22 -0.199 -0.823 -0.421 1.00 0.00 O ATOM 353 CB TYR A 22 -2.488 0.727 -2.197 1.00 0.00 C ATOM 354 CG TYR A 22 -2.789 0.760 -0.703 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.698 -0.114 -0.168 1.00 0.00 C ATOM 356 CD2 TYR A 22 -2.163 1.664 0.123 1.00 0.00 C ATOM 357 CE1 TYR A 22 -3.989 -0.091 1.173 1.00 0.00 C ATOM 358 CE2 TYR A 22 -2.449 1.687 1.469 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.365 0.810 2.006 1.00 0.00 C ATOM 360 OH TYR A 22 -3.655 0.831 3.355 1.00 0.00 O ATOM 0 H TYR A 22 -1.949 -2.081 -1.204 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.113 -0.364 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.094 1.685 -2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.393 0.533 -2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.191 -0.830 -0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.444 2.359 -0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.712 -0.784 1.577 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.951 2.399 2.110 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.906 -0.069 3.650 1.00 0.00 H new ATOM 370 N LYS A 23 0.438 0.889 -1.707 1.00 0.00 N ATOM 371 CA LYS A 23 1.604 1.268 -0.860 1.00 0.00 C ATOM 372 C LYS A 23 1.794 2.789 -0.820 1.00 0.00 C ATOM 373 O LYS A 23 2.285 3.390 -1.755 1.00 0.00 O ATOM 374 CB LYS A 23 2.841 0.566 -1.446 1.00 0.00 C ATOM 375 CG LYS A 23 4.147 1.174 -0.933 1.00 0.00 C ATOM 376 CD LYS A 23 5.287 0.241 -1.356 1.00 0.00 C ATOM 377 CE LYS A 23 6.628 0.892 -1.003 1.00 0.00 C ATOM 378 NZ LYS A 23 6.704 1.166 0.459 1.00 0.00 N ATOM 0 H LYS A 23 0.304 1.482 -2.526 1.00 0.00 H new ATOM 0 HA LYS A 23 1.441 0.954 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.810 -0.493 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.814 0.633 -2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.294 2.171 -1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.121 1.280 0.152 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.192 -0.721 -0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.235 0.046 -2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.447 0.236 -1.299 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.746 1.821 -1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.217 2.056 0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.743 1.246 0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.206 0.388 0.932 1.00 0.00 H new ATOM 392 N MET A 24 1.391 3.373 0.277 1.00 0.00 N ATOM 393 CA MET A 24 1.531 4.850 0.430 1.00 0.00 C ATOM 394 C MET A 24 2.850 5.175 1.120 1.00 0.00 C ATOM 395 O MET A 24 3.083 4.730 2.226 1.00 0.00 O ATOM 396 CB MET A 24 0.409 5.422 1.289 1.00 0.00 C ATOM 397 CG MET A 24 -0.924 5.268 0.586 1.00 0.00 C ATOM 398 SD MET A 24 -2.339 6.092 1.362 1.00 0.00 S ATOM 399 CE MET A 24 -3.508 4.712 1.404 1.00 0.00 C ATOM 0 H MET A 24 0.972 2.892 1.073 1.00 0.00 H new ATOM 0 HA MET A 24 1.492 5.288 -0.567 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.382 4.910 2.251 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.600 6.475 1.494 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.821 5.649 -0.430 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.148 4.204 0.507 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.523 5.098 1.493 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.419 4.132 0.485 1.00 0.00 H new ATOM 0 HE3 MET A 24 -3.286 4.073 2.259 1.00 0.00 H new ATOM 409 N THR A 25 3.659 5.941 0.431 1.00 0.00 N ATOM 410 CA THR A 25 4.990 6.353 0.968 1.00 0.00 C ATOM 411 C THR A 25 5.079 7.881 0.953 1.00 0.00 C ATOM 412 O THR A 25 4.399 8.518 0.178 1.00 0.00 O ATOM 413 CB THR A 25 6.082 5.748 0.094 1.00 0.00 C ATOM 414 OG1 THR A 25 5.718 6.126 -1.225 1.00 0.00 O ATOM 415 CG2 THR A 25 5.990 4.229 0.084 1.00 0.00 C ATOM 0 H THR A 25 3.448 6.304 -0.498 1.00 0.00 H new ATOM 0 HA THR A 25 5.117 6.000 1.991 1.00 0.00 H new ATOM 0 HB THR A 25 7.066 6.067 0.439 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.377 5.775 -1.860 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.780 3.821 -0.547 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.105 3.851 1.100 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.019 3.926 -0.308 1.00 0.00 H new ATOM 423 N MET A 26 5.908 8.443 1.792 1.00 0.00 N ATOM 424 CA MET A 26 6.032 9.932 1.827 1.00 0.00 C ATOM 425 C MET A 26 7.224 10.491 1.068 1.00 0.00 C ATOM 426 O MET A 26 8.326 9.983 1.179 1.00 0.00 O ATOM 427 CB MET A 26 6.146 10.404 3.266 1.00 0.00 C ATOM 428 CG MET A 26 4.887 10.019 4.028 1.00 0.00 C ATOM 429 SD MET A 26 4.814 10.520 5.765 1.00 0.00 S ATOM 430 CE MET A 26 4.090 12.157 5.497 1.00 0.00 C ATOM 0 H MET A 26 6.502 7.940 2.451 1.00 0.00 H new ATOM 0 HA MET A 26 5.132 10.300 1.335 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.021 9.957 3.738 1.00 0.00 H new ATOM 0 HB3 MET A 26 6.285 11.485 3.295 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.030 10.450 3.512 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.776 8.936 3.980 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.954 12.656 6.456 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.755 12.751 4.870 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.124 12.051 5.003 1.00 0.00 H new ATOM 440 N ARG A 27 6.898 11.530 0.332 1.00 0.00 N ATOM 441 CA ARG A 27 7.858 12.283 -0.510 1.00 0.00 C ATOM 442 C ARG A 27 8.567 13.328 0.345 1.00 0.00 C ATOM 443 O ARG A 27 9.671 13.733 0.039 1.00 0.00 O ATOM 444 CB ARG A 27 7.149 13.032 -1.646 1.00 0.00 C ATOM 445 CG ARG A 27 6.838 12.163 -2.881 1.00 0.00 C ATOM 446 CD ARG A 27 5.679 11.189 -2.634 1.00 0.00 C ATOM 447 NE ARG A 27 6.113 10.115 -1.699 1.00 0.00 N ATOM 448 CZ ARG A 27 6.956 9.195 -2.087 1.00 0.00 C ATOM 449 NH1 ARG A 27 7.423 9.211 -3.305 1.00 0.00 N ATOM 450 NH2 ARG A 27 7.306 8.281 -1.229 1.00 0.00 N ATOM 0 H ARG A 27 5.948 11.898 0.287 1.00 0.00 H new ATOM 0 HA ARG A 27 8.558 11.561 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.216 13.448 -1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.770 13.873 -1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.593 12.809 -3.724 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.729 11.600 -3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.825 11.723 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.352 10.752 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 27 5.749 10.097 -0.746 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.130 9.941 -3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.081 8.493 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.924 8.296 -0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.962 7.550 -1.502 1.00 0.00 H new ATOM 464 N ALA A 28 7.903 13.744 1.393 1.00 0.00 N ATOM 465 CA ALA A 28 8.509 14.758 2.295 1.00 0.00 C ATOM 466 C ALA A 28 9.798 14.126 2.804 1.00 0.00 C ATOM 467 O ALA A 28 10.837 14.746 2.905 1.00 0.00 O ATOM 468 CB ALA A 28 7.552 15.039 3.449 1.00 0.00 C ATOM 0 H ALA A 28 6.972 13.425 1.659 1.00 0.00 H new ATOM 0 HA ALA A 28 8.705 15.705 1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.992 15.782 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.609 15.417 3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.371 14.118 4.004 1.00 0.00 H new ATOM 515 N VAL A 32 8.992 7.242 2.832 1.00 0.00 N ATOM 516 CA VAL A 32 8.531 6.596 4.107 1.00 0.00 C ATOM 517 C VAL A 32 7.140 5.949 4.016 1.00 0.00 C ATOM 518 O VAL A 32 6.157 6.649 3.889 1.00 0.00 O ATOM 519 CB VAL A 32 8.540 7.657 5.213 1.00 0.00 C ATOM 520 CG1 VAL A 32 7.925 7.080 6.499 1.00 0.00 C ATOM 521 CG2 VAL A 32 10.005 7.976 5.515 1.00 0.00 C ATOM 0 HA VAL A 32 9.220 5.780 4.324 1.00 0.00 H new ATOM 0 HB VAL A 32 7.976 8.534 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.935 7.840 7.280 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.897 6.773 6.305 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.506 6.217 6.825 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.059 8.730 6.300 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.514 7.071 5.846 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.488 8.355 4.614 1.00 0.00 H new ATOM 531 N PRO A 33 7.066 4.640 4.097 1.00 0.00 N ATOM 532 CA PRO A 33 5.774 3.918 4.015 1.00 0.00 C ATOM 533 C PRO A 33 4.859 4.157 5.212 1.00 0.00 C ATOM 534 O PRO A 33 5.102 3.666 6.296 1.00 0.00 O ATOM 535 CB PRO A 33 6.176 2.461 3.855 1.00 0.00 C ATOM 536 CG PRO A 33 7.483 2.387 4.661 1.00 0.00 C ATOM 537 CD PRO A 33 8.203 3.694 4.286 1.00 0.00 C ATOM 0 HA PRO A 33 5.167 4.275 3.183 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.417 1.785 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.328 2.194 2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.292 2.326 5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.073 1.511 4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.881 4.025 5.073 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.797 3.585 3.378 1.00 0.00 H new ATOM 545 N VAL A 34 3.822 4.912 4.976 1.00 0.00 N ATOM 546 CA VAL A 34 2.864 5.204 6.075 1.00 0.00 C ATOM 547 C VAL A 34 1.764 4.152 6.065 1.00 0.00 C ATOM 548 O VAL A 34 1.262 3.777 7.106 1.00 0.00 O ATOM 549 CB VAL A 34 2.256 6.602 5.878 1.00 0.00 C ATOM 550 CG1 VAL A 34 3.360 7.628 6.103 1.00 0.00 C ATOM 551 CG2 VAL A 34 1.721 6.782 4.447 1.00 0.00 C ATOM 0 H VAL A 34 3.599 5.336 4.076 1.00 0.00 H new ATOM 0 HA VAL A 34 3.384 5.180 7.033 1.00 0.00 H new ATOM 0 HB VAL A 34 1.430 6.729 6.578 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.957 8.632 5.969 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.751 7.526 7.115 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.163 7.461 5.385 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.298 7.781 4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.537 6.655 3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.949 6.038 4.251 1.00 0.00 H new ATOM 561 N LYS A 35 1.413 3.700 4.889 1.00 0.00 N ATOM 562 CA LYS A 35 0.342 2.664 4.803 1.00 0.00 C ATOM 563 C LYS A 35 0.725 1.619 3.765 1.00 0.00 C ATOM 564 O LYS A 35 1.330 1.929 2.761 1.00 0.00 O ATOM 565 CB LYS A 35 -0.971 3.311 4.398 1.00 0.00 C ATOM 566 CG LYS A 35 -1.382 4.339 5.451 1.00 0.00 C ATOM 567 CD LYS A 35 -2.642 5.040 4.960 1.00 0.00 C ATOM 568 CE LYS A 35 -3.103 6.039 6.024 1.00 0.00 C ATOM 569 NZ LYS A 35 -2.043 7.059 6.264 1.00 0.00 N ATOM 0 H LYS A 35 1.813 3.997 3.999 1.00 0.00 H new ATOM 0 HA LYS A 35 0.227 2.190 5.778 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.866 3.793 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.746 2.551 4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.566 3.851 6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.582 5.062 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.444 5.555 4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.427 4.310 4.764 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.022 6.528 5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.330 5.514 6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.477 8.002 6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.547 6.842 7.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.364 7.046 5.476 1.00 0.00 H new ATOM 583 N ARG A 36 0.347 0.403 4.054 1.00 0.00 N ATOM 584 CA ARG A 36 0.650 -0.744 3.143 1.00 0.00 C ATOM 585 C ARG A 36 -0.469 -1.780 3.339 1.00 0.00 C ATOM 586 O ARG A 36 -0.520 -2.419 4.371 1.00 0.00 O ATOM 587 CB ARG A 36 1.986 -1.395 3.535 1.00 0.00 C ATOM 588 CG ARG A 36 3.138 -0.389 3.690 1.00 0.00 C ATOM 589 CD ARG A 36 3.628 0.109 2.332 1.00 0.00 C ATOM 590 NE ARG A 36 4.424 -0.966 1.673 1.00 0.00 N ATOM 591 CZ ARG A 36 5.605 -1.296 2.128 1.00 0.00 C ATOM 592 NH1 ARG A 36 6.101 -0.684 3.170 1.00 0.00 N ATOM 593 NH2 ARG A 36 6.268 -2.240 1.521 1.00 0.00 N ATOM 0 H ARG A 36 -0.168 0.150 4.897 1.00 0.00 H new ATOM 0 HA ARG A 36 0.714 -0.400 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.857 -1.934 4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.257 -2.132 2.779 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.806 0.457 4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.963 -0.858 4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.780 0.386 1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.237 1.004 2.458 1.00 0.00 H new ATOM 0 HE ARG A 36 4.044 -1.449 0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.567 0.053 3.631 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.022 -0.943 3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.864 -2.705 0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.191 -2.513 1.859 1.00 0.00 H new ATOM 607 N GLY A 37 -1.345 -1.952 2.387 1.00 0.00 N ATOM 608 CA GLY A 37 -2.414 -2.972 2.631 1.00 0.00 C ATOM 609 C GLY A 37 -3.362 -3.115 1.448 1.00 0.00 C ATOM 610 O GLY A 37 -2.937 -3.069 0.313 1.00 0.00 O ATOM 0 H GLY A 37 -1.374 -1.461 1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.951 -3.936 2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.983 -2.692 3.517 1.00 0.00 H new ATOM 614 N CYS A 38 -4.623 -3.287 1.761 1.00 0.00 N ATOM 615 CA CYS A 38 -5.655 -3.434 0.693 1.00 0.00 C ATOM 616 C CYS A 38 -6.925 -2.615 0.896 1.00 0.00 C ATOM 617 O CYS A 38 -7.577 -2.620 1.921 1.00 0.00 O ATOM 618 CB CYS A 38 -6.110 -4.883 0.535 1.00 0.00 C ATOM 619 SG CYS A 38 -5.676 -5.697 -1.023 1.00 0.00 S ATOM 0 H CYS A 38 -4.981 -3.332 2.715 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.134 -3.063 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.687 -5.465 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.194 -4.915 0.647 1.00 0.00 H new ATOM 624 N ILE A 39 -7.184 -1.930 -0.176 1.00 0.00 N ATOM 625 CA ILE A 39 -8.338 -1.016 -0.363 1.00 0.00 C ATOM 626 C ILE A 39 -9.084 -1.488 -1.626 1.00 0.00 C ATOM 627 O ILE A 39 -9.035 -2.640 -2.005 1.00 0.00 O ATOM 628 CB ILE A 39 -7.792 0.374 -0.571 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.760 0.187 -1.658 1.00 0.00 C ATOM 630 CG2 ILE A 39 -7.161 0.905 0.633 1.00 0.00 C ATOM 631 CD1 ILE A 39 -6.248 1.512 -2.128 1.00 0.00 C ATOM 0 H ILE A 39 -6.585 -1.975 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.013 -1.016 0.493 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.578 1.085 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.934 -0.417 -1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.199 -0.357 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.783 1.908 0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.893 0.947 1.439 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.335 0.258 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.505 1.358 -2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.075 2.102 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.790 2.042 -1.293 1.00 0.00 H new ATOM 643 N ASP A 40 -9.717 -0.521 -2.229 1.00 0.00 N ATOM 644 CA ASP A 40 -10.524 -0.674 -3.466 1.00 0.00 C ATOM 645 C ASP A 40 -9.681 0.069 -4.481 1.00 0.00 C ATOM 646 O ASP A 40 -9.162 -0.516 -5.409 1.00 0.00 O ATOM 647 CB ASP A 40 -11.879 -0.004 -3.282 1.00 0.00 C ATOM 648 CG ASP A 40 -12.605 -0.713 -2.144 1.00 0.00 C ATOM 649 OD1 ASP A 40 -13.180 -1.750 -2.433 1.00 0.00 O ATOM 650 OD2 ASP A 40 -12.538 -0.174 -1.051 1.00 0.00 O ATOM 0 H ASP A 40 -9.702 0.438 -1.883 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.734 -1.705 -3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.753 1.054 -3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -12.462 -0.064 -4.201 1.00 0.00 H new ATOM 655 N VAL A 41 -9.569 1.356 -4.286 1.00 0.00 N ATOM 656 CA VAL A 41 -8.733 2.124 -5.251 1.00 0.00 C ATOM 657 C VAL A 41 -7.900 3.158 -4.506 1.00 0.00 C ATOM 658 O VAL A 41 -8.382 4.029 -3.810 1.00 0.00 O ATOM 659 CB VAL A 41 -9.635 2.802 -6.299 1.00 0.00 C ATOM 660 CG1 VAL A 41 -10.628 3.797 -5.678 1.00 0.00 C ATOM 661 CG2 VAL A 41 -8.689 3.533 -7.270 1.00 0.00 C ATOM 0 H VAL A 41 -10.001 1.891 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.056 1.442 -5.766 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.245 2.050 -6.800 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.236 4.243 -6.465 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.274 3.274 -4.972 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.079 4.581 -5.156 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.275 4.035 -8.040 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.103 4.270 -6.721 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.019 2.812 -7.737 1.00 0.00 H new ATOM 671 N CYS A 42 -6.621 2.998 -4.690 1.00 0.00 N ATOM 672 CA CYS A 42 -5.638 3.904 -4.044 1.00 0.00 C ATOM 673 C CYS A 42 -5.603 5.299 -4.669 1.00 0.00 C ATOM 674 O CYS A 42 -5.664 5.423 -5.876 1.00 0.00 O ATOM 675 CB CYS A 42 -4.296 3.197 -4.141 1.00 0.00 C ATOM 676 SG CYS A 42 -2.876 4.039 -4.868 1.00 0.00 S ATOM 0 H CYS A 42 -6.210 2.266 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.917 4.090 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.013 2.901 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.454 2.281 -4.710 1.00 0.00 H new ATOM 681 N PRO A 43 -5.513 6.315 -3.840 1.00 0.00 N ATOM 682 CA PRO A 43 -5.464 7.734 -4.297 1.00 0.00 C ATOM 683 C PRO A 43 -4.396 7.989 -5.375 1.00 0.00 C ATOM 684 O PRO A 43 -3.604 7.129 -5.704 1.00 0.00 O ATOM 685 CB PRO A 43 -5.202 8.538 -3.034 1.00 0.00 C ATOM 686 CG PRO A 43 -5.800 7.656 -1.919 1.00 0.00 C ATOM 687 CD PRO A 43 -5.458 6.215 -2.349 1.00 0.00 C ATOM 0 HA PRO A 43 -6.395 8.021 -4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.137 8.711 -2.882 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.682 9.516 -3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.367 7.895 -0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.877 7.800 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.474 5.907 -1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.176 5.492 -1.962 1.00 0.00 H new ATOM 695 N LYS A 44 -4.407 9.184 -5.898 1.00 0.00 N ATOM 696 CA LYS A 44 -3.415 9.547 -6.952 1.00 0.00 C ATOM 697 C LYS A 44 -2.109 10.004 -6.298 1.00 0.00 C ATOM 698 O LYS A 44 -2.137 10.729 -5.325 1.00 0.00 O ATOM 699 CB LYS A 44 -4.004 10.671 -7.803 1.00 0.00 C ATOM 700 CG LYS A 44 -3.023 11.034 -8.928 1.00 0.00 C ATOM 701 CD LYS A 44 -3.498 12.276 -9.717 1.00 0.00 C ATOM 702 CE LYS A 44 -4.878 12.061 -10.366 1.00 0.00 C ATOM 703 NZ LYS A 44 -5.978 12.335 -9.395 1.00 0.00 N ATOM 0 H LYS A 44 -5.059 9.925 -5.642 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.200 8.684 -7.582 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.959 10.358 -8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.201 11.545 -7.183 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.037 11.226 -8.504 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.918 10.188 -9.608 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.544 13.134 -9.047 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.768 12.514 -10.491 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.982 12.715 -11.232 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.957 11.036 -10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.501 11.456 -9.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.575 12.696 -8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.625 13.044 -9.795 1.00 0.00 H new ATOM 717 N SER A 45 -1.009 9.567 -6.853 1.00 0.00 N ATOM 718 CA SER A 45 0.327 9.948 -6.303 1.00 0.00 C ATOM 719 C SER A 45 0.507 11.464 -6.228 1.00 0.00 C ATOM 720 O SER A 45 0.852 12.108 -7.199 1.00 0.00 O ATOM 721 CB SER A 45 1.404 9.335 -7.188 1.00 0.00 C ATOM 722 OG SER A 45 1.200 7.940 -7.010 1.00 0.00 O ATOM 0 H SER A 45 -0.978 8.958 -7.670 1.00 0.00 H new ATOM 0 HA SER A 45 0.405 9.570 -5.284 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.288 9.631 -8.231 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.404 9.640 -6.879 1.00 0.00 H new ATOM 0 HG SER A 45 1.852 7.443 -7.547 1.00 0.00 H new ATOM 728 N SER A 46 0.264 11.988 -5.058 1.00 0.00 N ATOM 729 CA SER A 46 0.404 13.455 -4.854 1.00 0.00 C ATOM 730 C SER A 46 1.867 13.803 -4.591 1.00 0.00 C ATOM 731 O SER A 46 2.661 12.958 -4.227 1.00 0.00 O ATOM 732 CB SER A 46 -0.450 13.878 -3.659 1.00 0.00 C ATOM 733 OG SER A 46 0.160 13.224 -2.556 1.00 0.00 O ATOM 0 H SER A 46 -0.026 11.461 -4.234 1.00 0.00 H new ATOM 0 HA SER A 46 0.070 13.982 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.451 14.961 -3.531 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.489 13.571 -3.781 1.00 0.00 H new ATOM 0 HG SER A 46 0.609 12.410 -2.866 1.00 0.00 H new ATOM 739 N LEU A 47 2.177 15.054 -4.784 1.00 0.00 N ATOM 740 CA LEU A 47 3.574 15.525 -4.565 1.00 0.00 C ATOM 741 C LEU A 47 4.084 15.177 -3.165 1.00 0.00 C ATOM 742 O LEU A 47 5.257 14.918 -2.986 1.00 0.00 O ATOM 743 CB LEU A 47 3.597 17.045 -4.779 1.00 0.00 C ATOM 744 CG LEU A 47 5.001 17.631 -4.526 1.00 0.00 C ATOM 745 CD1 LEU A 47 6.013 17.055 -5.525 1.00 0.00 C ATOM 746 CD2 LEU A 47 4.931 19.145 -4.728 1.00 0.00 C ATOM 0 H LEU A 47 1.521 15.774 -5.085 1.00 0.00 H new ATOM 0 HA LEU A 47 4.236 15.023 -5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.284 17.275 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.878 17.518 -4.110 1.00 0.00 H new ATOM 0 HG LEU A 47 5.318 17.380 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.998 17.480 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.057 15.972 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.704 17.304 -6.540 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.915 19.581 -4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.613 19.362 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.215 19.573 -4.026 1.00 0.00 H new ATOM 758 N LEU A 48 3.198 15.175 -2.208 1.00 0.00 N ATOM 759 CA LEU A 48 3.621 14.848 -0.815 1.00 0.00 C ATOM 760 C LEU A 48 3.516 13.354 -0.491 1.00 0.00 C ATOM 761 O LEU A 48 4.171 12.889 0.420 1.00 0.00 O ATOM 762 CB LEU A 48 2.747 15.640 0.179 1.00 0.00 C ATOM 763 CG LEU A 48 3.121 17.146 0.290 1.00 0.00 C ATOM 764 CD1 LEU A 48 4.544 17.306 0.846 1.00 0.00 C ATOM 765 CD2 LEU A 48 3.042 17.858 -1.066 1.00 0.00 C ATOM 0 H LEU A 48 2.207 15.384 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 48 4.671 15.125 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.703 15.557 -0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.830 15.182 1.165 1.00 0.00 H new ATOM 0 HG LEU A 48 2.398 17.601 0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.790 18.366 0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.601 16.853 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.252 16.813 0.180 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.311 18.907 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.732 17.386 -1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.026 17.787 -1.455 1.00 0.00 H new ATOM 777 N ILE A 49 2.709 12.635 -1.228 1.00 0.00 N ATOM 778 CA ILE A 49 2.570 11.172 -0.950 1.00 0.00 C ATOM 779 C ILE A 49 2.409 10.386 -2.246 1.00 0.00 C ATOM 780 O ILE A 49 1.652 10.752 -3.121 1.00 0.00 O ATOM 781 CB ILE A 49 1.328 10.857 -0.089 1.00 0.00 C ATOM 782 CG1 ILE A 49 1.343 11.589 1.260 1.00 0.00 C ATOM 783 CG2 ILE A 49 1.294 9.345 0.182 1.00 0.00 C ATOM 784 CD1 ILE A 49 0.630 12.937 1.111 1.00 0.00 C ATOM 0 H ILE A 49 2.146 12.991 -2.001 1.00 0.00 H new ATOM 0 HA ILE A 49 3.477 10.885 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 49 0.450 11.193 -0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.848 10.985 2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 49 2.370 11.742 1.593 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.422 9.104 0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.237 8.807 -0.764 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.199 9.050 0.713 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.638 13.461 2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.144 13.540 0.363 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.401 12.771 0.797 1.00 0.00 H new ATOM 796 N LYS A 50 3.137 9.309 -2.318 1.00 0.00 N ATOM 797 CA LYS A 50 3.088 8.436 -3.520 1.00 0.00 C ATOM 798 C LYS A 50 2.174 7.258 -3.227 1.00 0.00 C ATOM 799 O LYS A 50 2.532 6.352 -2.502 1.00 0.00 O ATOM 800 CB LYS A 50 4.491 7.939 -3.837 1.00 0.00 C ATOM 801 CG LYS A 50 4.449 6.914 -4.973 1.00 0.00 C ATOM 802 CD LYS A 50 5.880 6.433 -5.206 1.00 0.00 C ATOM 803 CE LYS A 50 5.877 5.370 -6.302 1.00 0.00 C ATOM 804 NZ LYS A 50 7.266 4.884 -6.528 1.00 0.00 N ATOM 0 H LYS A 50 3.772 8.993 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 50 2.706 8.992 -4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.126 8.779 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.934 7.489 -2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.801 6.078 -4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.042 7.362 -5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.516 7.270 -5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.293 6.022 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.232 4.539 -6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.471 5.785 -7.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.263 4.160 -7.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.869 5.680 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.637 4.472 -5.648 1.00 0.00 H new ATOM 818 N TYR A 51 1.011 7.309 -3.807 1.00 0.00 N ATOM 819 CA TYR A 51 0.035 6.212 -3.594 1.00 0.00 C ATOM 820 C TYR A 51 0.275 5.196 -4.713 1.00 0.00 C ATOM 821 O TYR A 51 -0.177 5.373 -5.827 1.00 0.00 O ATOM 822 CB TYR A 51 -1.379 6.773 -3.685 1.00 0.00 C ATOM 823 CG TYR A 51 -1.614 7.874 -2.646 1.00 0.00 C ATOM 824 CD1 TYR A 51 -1.245 9.169 -2.921 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.204 7.599 -1.432 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.457 10.177 -2.011 1.00 0.00 C ATOM 827 CE2 TYR A 51 -2.418 8.609 -0.514 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.046 9.905 -0.799 1.00 0.00 C ATOM 829 OH TYR A 51 -2.256 10.915 0.117 1.00 0.00 O ATOM 0 H TYR A 51 0.695 8.062 -4.418 1.00 0.00 H new ATOM 0 HA TYR A 51 0.154 5.747 -2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.549 7.172 -4.685 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.101 5.970 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.780 9.399 -3.869 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.501 6.588 -1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.159 11.187 -2.249 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.881 8.381 0.435 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.683 10.546 0.918 1.00 0.00 H new ATOM 839 N MET A 52 0.984 4.153 -4.381 1.00 0.00 N ATOM 840 CA MET A 52 1.279 3.099 -5.396 1.00 0.00 C ATOM 841 C MET A 52 0.130 2.103 -5.333 1.00 0.00 C ATOM 842 O MET A 52 0.055 1.306 -4.427 1.00 0.00 O ATOM 843 CB MET A 52 2.609 2.429 -5.029 1.00 0.00 C ATOM 844 CG MET A 52 3.002 1.387 -6.088 1.00 0.00 C ATOM 845 SD MET A 52 1.942 -0.062 -6.319 1.00 0.00 S ATOM 846 CE MET A 52 2.501 -1.031 -4.896 1.00 0.00 C ATOM 0 H MET A 52 1.372 3.984 -3.453 1.00 0.00 H new ATOM 0 HA MET A 52 1.369 3.503 -6.404 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.391 3.183 -4.946 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.524 1.950 -4.054 1.00 0.00 H new ATOM 0 HG2 MET A 52 3.073 1.901 -7.047 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.002 1.029 -5.844 1.00 0.00 H new ATOM 0 HE1 MET A 52 2.662 -2.065 -5.201 1.00 0.00 H new ATOM 0 HE2 MET A 52 3.434 -0.615 -4.516 1.00 0.00 H new ATOM 0 HE3 MET A 52 1.744 -0.998 -4.113 1.00 0.00 H new ATOM 856 N CYS A 53 -0.738 2.163 -6.303 1.00 0.00 N ATOM 857 CA CYS A 53 -1.898 1.224 -6.308 1.00 0.00 C ATOM 858 C CYS A 53 -1.539 -0.064 -7.059 1.00 0.00 C ATOM 859 O CYS A 53 -0.645 -0.077 -7.881 1.00 0.00 O ATOM 860 CB CYS A 53 -3.061 1.906 -7.000 1.00 0.00 C ATOM 861 SG CYS A 53 -3.210 3.703 -6.830 1.00 0.00 S ATOM 0 H CYS A 53 -0.698 2.814 -7.087 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.163 0.964 -5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.000 1.674 -8.063 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.982 1.457 -6.628 1.00 0.00 H new ATOM 866 N CYS A 54 -2.251 -1.117 -6.757 1.00 0.00 N ATOM 867 CA CYS A 54 -1.982 -2.420 -7.436 1.00 0.00 C ATOM 868 C CYS A 54 -3.093 -3.411 -7.086 1.00 0.00 C ATOM 869 O CYS A 54 -4.041 -3.081 -6.401 1.00 0.00 O ATOM 870 CB CYS A 54 -0.657 -3.044 -6.973 1.00 0.00 C ATOM 871 SG CYS A 54 -0.779 -4.473 -5.868 1.00 0.00 S ATOM 0 H CYS A 54 -3.006 -1.132 -6.071 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.934 -2.222 -8.507 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.094 -3.343 -7.857 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.074 -2.273 -6.470 1.00 0.00 H new ATOM 876 N ASN A 55 -2.930 -4.609 -7.578 1.00 0.00 N ATOM 877 CA ASN A 55 -3.932 -5.678 -7.315 1.00 0.00 C ATOM 878 C ASN A 55 -3.238 -6.956 -6.836 1.00 0.00 C ATOM 879 O ASN A 55 -3.877 -7.822 -6.275 1.00 0.00 O ATOM 880 CB ASN A 55 -4.696 -5.978 -8.596 1.00 0.00 C ATOM 881 CG ASN A 55 -3.735 -6.632 -9.593 1.00 0.00 C ATOM 882 OD1 ASN A 55 -2.716 -5.949 -10.039 1.00 0.00 O flip ATOM 883 ND2 ASN A 55 -3.905 -7.773 -9.974 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.139 -4.894 -8.155 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.617 -5.334 -6.540 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.536 -6.641 -8.389 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -5.109 -5.060 -9.014 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.699 -8.313 -9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.254 -8.191 -10.638 1.00 0.00 H new ATOM 890 N THR A 56 -1.953 -7.049 -7.062 1.00 0.00 N ATOM 891 CA THR A 56 -1.217 -8.266 -6.625 1.00 0.00 C ATOM 892 C THR A 56 -0.561 -8.318 -5.265 1.00 0.00 C ATOM 893 O THR A 56 -0.038 -7.371 -4.705 1.00 0.00 O ATOM 894 CB THR A 56 -0.153 -8.579 -7.639 1.00 0.00 C ATOM 895 OG1 THR A 56 0.259 -7.323 -8.156 1.00 0.00 O ATOM 896 CG2 THR A 56 -0.828 -9.333 -8.739 1.00 0.00 C ATOM 0 H THR A 56 -1.387 -6.339 -7.527 1.00 0.00 H new ATOM 0 HA THR A 56 -2.029 -8.988 -6.539 1.00 0.00 H new ATOM 0 HB THR A 56 0.683 -9.145 -7.230 1.00 0.00 H new ATOM 0 HG1 THR A 56 0.960 -7.460 -8.828 1.00 0.00 H new ATOM 0 HG21 THR A 56 -0.098 -9.587 -9.507 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.266 -10.247 -8.338 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.613 -8.715 -9.175 1.00 0.00 H new ATOM 904 N ASP A 57 -0.630 -9.539 -4.812 1.00 0.00 N ATOM 905 CA ASP A 57 -0.062 -9.876 -3.481 1.00 0.00 C ATOM 906 C ASP A 57 1.372 -9.385 -3.514 1.00 0.00 C ATOM 907 O ASP A 57 1.975 -9.338 -4.567 1.00 0.00 O ATOM 908 CB ASP A 57 0.051 -11.377 -3.198 1.00 0.00 C ATOM 909 CG ASP A 57 -1.161 -12.228 -3.591 1.00 0.00 C ATOM 910 OD1 ASP A 57 -1.651 -12.073 -4.696 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.529 -13.010 -2.729 1.00 0.00 O ATOM 0 H ASP A 57 -1.058 -10.320 -5.310 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.716 -9.435 -2.729 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.925 -11.761 -3.724 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.235 -11.513 -2.132 1.00 0.00 H new ATOM 916 N LYS A 58 1.847 -9.050 -2.348 1.00 0.00 N ATOM 917 CA LYS A 58 3.242 -8.544 -2.154 1.00 0.00 C ATOM 918 C LYS A 58 3.668 -7.219 -2.747 1.00 0.00 C ATOM 919 O LYS A 58 4.602 -6.595 -2.285 1.00 0.00 O ATOM 920 CB LYS A 58 4.174 -9.549 -2.684 1.00 0.00 C ATOM 921 CG LYS A 58 3.821 -10.903 -2.054 1.00 0.00 C ATOM 922 CD LYS A 58 4.770 -11.969 -2.597 1.00 0.00 C ATOM 923 CE LYS A 58 4.341 -13.333 -2.046 1.00 0.00 C ATOM 924 NZ LYS A 58 4.373 -13.321 -0.557 1.00 0.00 N ATOM 0 H LYS A 58 1.306 -9.107 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 58 3.262 -8.366 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.099 -9.603 -3.770 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.203 -9.276 -2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.902 -10.845 -0.969 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.789 -11.167 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.746 -11.977 -3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.796 -11.748 -2.302 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.336 -13.574 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.004 -14.111 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.383 -14.299 -0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.228 -12.826 -0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.530 -12.830 -0.196 1.00 0.00 H new ATOM 938 N CYS A 59 2.960 -6.853 -3.760 1.00 0.00 N ATOM 939 CA CYS A 59 3.262 -5.564 -4.467 1.00 0.00 C ATOM 940 C CYS A 59 3.580 -4.407 -3.517 1.00 0.00 C ATOM 941 O CYS A 59 4.465 -3.618 -3.782 1.00 0.00 O ATOM 942 CB CYS A 59 2.087 -5.107 -5.326 1.00 0.00 C ATOM 943 SG CYS A 59 0.700 -4.280 -4.509 1.00 0.00 S ATOM 0 H CYS A 59 2.177 -7.383 -4.143 1.00 0.00 H new ATOM 0 HA CYS A 59 4.139 -5.790 -5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.475 -4.431 -6.088 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.694 -5.981 -5.845 1.00 0.00 H new ATOM 948 N ASN A 60 2.860 -4.329 -2.432 1.00 0.00 N ATOM 949 CA ASN A 60 3.120 -3.223 -1.469 1.00 0.00 C ATOM 950 C ASN A 60 4.112 -3.651 -0.382 1.00 0.00 C ATOM 951 O ASN A 60 3.762 -3.562 0.784 1.00 0.00 O ATOM 952 CB ASN A 60 1.781 -2.808 -0.857 1.00 0.00 C ATOM 953 CG ASN A 60 1.104 -3.943 -0.099 1.00 0.00 C ATOM 954 OD1 ASN A 60 1.417 -5.107 -0.254 1.00 0.00 O ATOM 955 ND2 ASN A 60 0.164 -3.618 0.742 1.00 0.00 N ATOM 956 OXT ASN A 60 5.187 -4.055 -0.792 1.00 0.00 O ATOM 0 H ASN A 60 2.113 -4.973 -2.173 1.00 0.00 H new ATOM 0 HA ASN A 60 3.573 -2.379 -1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.940 -1.969 -0.180 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.118 -2.458 -1.648 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.315 -4.343 1.276 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.093 -2.639 0.866 1.00 0.00 H new