USER MOD reduce.3.24.130724 H: found=0, std=0, add=393, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 9 SER OG : rot 180:sc= -0.041 USER MOD Set 1.2: A 10 HIS : no HE2:sc= -2.55 K(o=-2.6,f=-4.7!) USER MOD Single : A 1 ASN : amide:sc= -0.0232 K(o=-0.023,f=-0.84) USER MOD Single : A 1 ASN N :NH3+ -174:sc= 0 (180deg=-0.0212) USER MOD Single : A 2 SER OG : rot 15:sc= 0.756 USER MOD Single : A 4 SER OG : rot 75:sc= 1.27 USER MOD Single : A 13 TYR OH : rot -171:sc= 1.28 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 136:sc= -0.331 (180deg=-1.13) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 154:sc= -0.0683 (180deg=-0.444) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 18.617 -1.921 1.099 1.00 6.56 N ATOM 2 CA ASN A 1 17.487 -1.023 1.429 1.00 6.04 C ATOM 3 C ASN A 1 16.689 -1.584 2.600 1.00 5.62 C ATOM 4 O ASN A 1 16.713 -1.029 3.695 1.00 6.17 O ATOM 5 CB ASN A 1 16.558 -0.833 0.226 1.00 6.26 C ATOM 6 CG ASN A 1 17.249 -0.233 -0.980 1.00 6.87 C ATOM 7 OD1 ASN A 1 17.760 -0.954 -1.830 1.00 7.12 O ATOM 8 ND2 ASN A 1 17.261 1.090 -1.065 1.00 7.35 N ATOM 0 H1 ASN A 1 19.210 -1.478 0.369 1.00 6.56 H new ATOM 0 H2 ASN A 1 19.187 -2.090 1.952 1.00 6.56 H new ATOM 0 H3 ASN A 1 18.249 -2.826 0.744 1.00 6.56 H new ATOM 0 HA ASN A 1 17.905 -0.054 1.702 1.00 6.04 H new ATOM 0 HB2 ASN A 1 16.133 -1.798 -0.051 1.00 6.26 H new ATOM 0 HB3 ASN A 1 15.727 -0.190 0.516 1.00 6.26 H new ATOM 0 HD21 ASN A 1 17.708 1.546 -1.861 1.00 7.35 H new ATOM 0 HD22 ASN A 1 16.824 1.652 -0.335 1.00 7.35 H new ATOM 17 N SER A 2 15.986 -2.694 2.350 1.00 4.94 N ATOM 18 CA SER A 2 15.145 -3.365 3.347 1.00 4.85 C ATOM 19 C SER A 2 14.106 -2.413 3.936 1.00 4.69 C ATOM 20 O SER A 2 14.236 -1.950 5.070 1.00 5.30 O ATOM 21 CB SER A 2 15.985 -4.049 4.447 1.00 5.87 C ATOM 22 OG SER A 2 16.854 -3.149 5.119 1.00 6.33 O ATOM 0 H SER A 2 15.985 -3.156 1.441 1.00 4.94 H new ATOM 0 HA SER A 2 14.603 -4.156 2.828 1.00 4.85 H new ATOM 0 HB2 SER A 2 15.316 -4.511 5.173 1.00 5.87 H new ATOM 0 HB3 SER A 2 16.574 -4.851 4.001 1.00 5.87 H new ATOM 0 HG SER A 2 16.589 -2.227 4.919 1.00 6.33 H new ATOM 28 N ASP A 3 13.077 -2.126 3.131 1.00 4.10 N ATOM 29 CA ASP A 3 11.960 -1.265 3.533 1.00 4.30 C ATOM 30 C ASP A 3 12.437 0.055 4.143 1.00 4.35 C ATOM 31 O ASP A 3 11.864 0.537 5.119 1.00 4.55 O ATOM 32 CB ASP A 3 11.051 -2.001 4.526 1.00 4.70 C ATOM 33 CG ASP A 3 10.486 -3.289 3.962 1.00 5.28 C ATOM 34 OD1 ASP A 3 10.506 -3.459 2.724 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 10.024 -4.139 4.752 1.00 5.67 O ATOM 0 H ASP A 3 12.996 -2.485 2.180 1.00 4.10 H new ATOM 0 HA ASP A 3 11.398 -1.026 2.630 1.00 4.30 H new ATOM 0 HB2 ASP A 3 11.615 -2.223 5.432 1.00 4.70 H new ATOM 0 HB3 ASP A 3 10.230 -1.345 4.815 1.00 4.70 H new ATOM 40 N SER A 4 13.482 0.637 3.567 1.00 4.56 N ATOM 41 CA SER A 4 14.047 1.875 4.093 1.00 4.99 C ATOM 42 C SER A 4 13.487 3.100 3.376 1.00 4.83 C ATOM 43 O SER A 4 13.230 4.130 4.003 1.00 5.15 O ATOM 44 CB SER A 4 15.568 1.849 3.962 1.00 5.57 C ATOM 45 OG SER A 4 15.955 1.607 2.615 1.00 5.93 O ATOM 0 H SER A 4 13.954 0.274 2.739 1.00 4.56 H new ATOM 0 HA SER A 4 13.769 1.947 5.145 1.00 4.99 H new ATOM 0 HB2 SER A 4 15.983 2.799 4.299 1.00 5.57 H new ATOM 0 HB3 SER A 4 15.980 1.074 4.608 1.00 5.57 H new ATOM 0 HG SER A 4 15.807 2.416 2.082 1.00 5.93 H new ATOM 51 N GLU A 5 13.299 2.981 2.067 1.00 4.71 N ATOM 52 CA GLU A 5 12.839 4.099 1.244 1.00 4.83 C ATOM 53 C GLU A 5 11.344 4.302 1.448 1.00 4.42 C ATOM 54 O GLU A 5 10.527 3.888 0.622 1.00 4.64 O ATOM 55 CB GLU A 5 13.126 3.828 -0.236 1.00 5.47 C ATOM 56 CG GLU A 5 14.492 3.209 -0.508 1.00 5.80 C ATOM 57 CD GLU A 5 15.641 4.031 0.036 1.00 6.26 C ATOM 58 OE1 GLU A 5 16.034 5.017 -0.614 1.00 6.55 O1- ATOM 59 OE2 GLU A 5 16.173 3.673 1.107 1.00 6.56 O ATOM 0 H GLU A 5 13.458 2.117 1.548 1.00 4.71 H new ATOM 0 HA GLU A 5 13.374 5.000 1.544 1.00 4.83 H new ATOM 0 HB2 GLU A 5 12.355 3.164 -0.628 1.00 5.47 H new ATOM 0 HB3 GLU A 5 13.049 4.766 -0.786 1.00 5.47 H new ATOM 0 HG2 GLU A 5 14.526 2.213 -0.067 1.00 5.80 H new ATOM 0 HG3 GLU A 5 14.620 3.086 -1.583 1.00 5.80 H new ATOM 66 N CYS A 6 10.977 4.928 2.546 1.00 4.12 N ATOM 67 CA CYS A 6 9.579 5.015 2.912 1.00 3.84 C ATOM 68 C CYS A 6 8.894 6.255 2.333 1.00 3.98 C ATOM 69 O CYS A 6 7.945 6.109 1.569 1.00 4.05 O ATOM 70 CB CYS A 6 9.409 4.946 4.429 1.00 3.51 C ATOM 71 SG CYS A 6 7.972 3.954 4.942 1.00 3.47 S ATOM 0 H CYS A 6 11.620 5.380 3.196 1.00 4.12 H new ATOM 0 HA CYS A 6 9.081 4.152 2.469 1.00 3.84 H new ATOM 0 HB2 CYS A 6 10.311 4.523 4.871 1.00 3.51 H new ATOM 0 HB3 CYS A 6 9.305 5.957 4.823 1.00 3.51 H new ATOM 76 N PRO A 7 9.345 7.488 2.656 1.00 4.24 N ATOM 77 CA PRO A 7 8.650 8.704 2.224 1.00 4.49 C ATOM 78 C PRO A 7 8.693 8.918 0.707 1.00 4.13 C ATOM 79 O PRO A 7 7.767 8.517 0.001 1.00 3.87 O ATOM 80 CB PRO A 7 9.369 9.839 2.972 1.00 4.95 C ATOM 81 CG PRO A 7 10.202 9.162 4.009 1.00 5.01 C ATOM 82 CD PRO A 7 10.539 7.813 3.449 1.00 4.51 C ATOM 0 HA PRO A 7 7.586 8.651 2.453 1.00 4.49 H new ATOM 0 HB2 PRO A 7 9.987 10.427 2.294 1.00 4.95 H new ATOM 0 HB3 PRO A 7 8.654 10.524 3.428 1.00 4.95 H new ATOM 0 HG2 PRO A 7 11.105 9.734 4.219 1.00 5.01 H new ATOM 0 HG3 PRO A 7 9.657 9.070 4.949 1.00 5.01 H new ATOM 0 HD2 PRO A 7 11.438 7.843 2.834 1.00 4.51 H new ATOM 0 HD3 PRO A 7 10.715 7.080 4.236 1.00 4.51 H new ATOM 90 N LEU A 8 9.796 9.473 0.201 1.00 4.29 N ATOM 91 CA LEU A 8 9.880 9.924 -1.193 1.00 4.25 C ATOM 92 C LEU A 8 9.538 8.809 -2.179 1.00 3.81 C ATOM 93 O LEU A 8 9.163 9.069 -3.323 1.00 3.84 O ATOM 94 CB LEU A 8 11.286 10.454 -1.486 1.00 4.90 C ATOM 95 CG LEU A 8 11.488 11.042 -2.884 1.00 5.74 C ATOM 96 CD1 LEU A 8 10.636 12.290 -3.073 1.00 6.22 C ATOM 97 CD2 LEU A 8 12.955 11.359 -3.119 1.00 6.44 C ATOM 0 H LEU A 8 10.650 9.622 0.739 1.00 4.29 H new ATOM 0 HA LEU A 8 9.146 10.720 -1.323 1.00 4.25 H new ATOM 0 HB2 LEU A 8 11.528 11.220 -0.750 1.00 4.90 H new ATOM 0 HB3 LEU A 8 11.999 9.641 -1.346 1.00 4.90 H new ATOM 0 HG LEU A 8 11.172 10.299 -3.616 1.00 5.74 H new ATOM 0 HD11 LEU A 8 10.795 12.691 -4.074 1.00 6.22 H new ATOM 0 HD12 LEU A 8 9.584 12.035 -2.948 1.00 6.22 H new ATOM 0 HD13 LEU A 8 10.918 13.039 -2.333 1.00 6.22 H new ATOM 0 HD21 LEU A 8 13.082 11.776 -4.118 1.00 6.44 H new ATOM 0 HD22 LEU A 8 13.294 12.083 -2.378 1.00 6.44 H new ATOM 0 HD23 LEU A 8 13.543 10.446 -3.030 1.00 6.44 H new ATOM 109 N SER A 9 9.651 7.575 -1.727 1.00 3.66 N ATOM 110 CA SER A 9 9.410 6.439 -2.583 1.00 3.62 C ATOM 111 C SER A 9 7.978 5.940 -2.426 1.00 3.27 C ATOM 112 O SER A 9 7.249 5.818 -3.402 1.00 3.28 O ATOM 113 CB SER A 9 10.405 5.318 -2.263 1.00 3.98 C ATOM 114 OG SER A 9 10.213 4.196 -3.109 1.00 4.43 O ATOM 0 H SER A 9 9.909 7.338 -0.769 1.00 3.66 H new ATOM 0 HA SER A 9 9.551 6.749 -3.618 1.00 3.62 H new ATOM 0 HB2 SER A 9 11.423 5.690 -2.376 1.00 3.98 H new ATOM 0 HB3 SER A 9 10.290 5.014 -1.222 1.00 3.98 H new ATOM 0 HG SER A 9 10.863 3.499 -2.881 1.00 4.43 H new ATOM 120 N HIS A 10 7.574 5.649 -1.195 1.00 3.23 N ATOM 121 CA HIS A 10 6.296 4.985 -0.976 1.00 3.27 C ATOM 122 C HIS A 10 5.225 5.949 -0.508 1.00 2.73 C ATOM 123 O HIS A 10 4.213 6.102 -1.163 1.00 2.62 O ATOM 124 CB HIS A 10 6.433 3.790 -0.039 1.00 4.03 C ATOM 125 CG HIS A 10 6.877 2.556 -0.759 1.00 4.87 C ATOM 126 ND1 HIS A 10 6.135 1.396 -0.791 1.00 5.48 N ATOM 127 CD2 HIS A 10 7.980 2.316 -1.507 1.00 5.59 C ATOM 128 CE1 HIS A 10 6.763 0.498 -1.528 1.00 6.39 C ATOM 129 NE2 HIS A 10 7.883 1.031 -1.975 1.00 6.46 N ATOM 0 H HIS A 10 8.102 5.858 -0.348 1.00 3.23 H new ATOM 0 HA HIS A 10 5.971 4.600 -1.942 1.00 3.27 H new ATOM 0 HB2 HIS A 10 7.149 4.027 0.748 1.00 4.03 H new ATOM 0 HB3 HIS A 10 5.476 3.600 0.448 1.00 4.03 H new ATOM 0 HD1 HIS A 10 5.242 1.253 -0.320 1.00 5.48 H new ATOM 0 HD2 HIS A 10 8.786 3.008 -1.699 1.00 5.59 H new ATOM 0 HE1 HIS A 10 6.417 -0.505 -1.731 1.00 6.39 H new ATOM 138 N ASP A 11 5.447 6.576 0.635 1.00 2.74 N ATOM 139 CA ASP A 11 4.552 7.621 1.150 1.00 2.64 C ATOM 140 C ASP A 11 4.254 8.684 0.084 1.00 2.26 C ATOM 141 O ASP A 11 3.204 9.327 0.102 1.00 2.27 O ATOM 142 CB ASP A 11 5.196 8.272 2.375 1.00 3.46 C ATOM 143 CG ASP A 11 4.388 9.430 2.931 1.00 4.20 C ATOM 144 OD1 ASP A 11 3.486 9.188 3.757 1.00 4.53 O ATOM 145 OD2 ASP A 11 4.669 10.588 2.557 1.00 4.80 O1- ATOM 0 H ASP A 11 6.247 6.382 1.237 1.00 2.74 H new ATOM 0 HA ASP A 11 3.604 7.160 1.427 1.00 2.64 H new ATOM 0 HB2 ASP A 11 5.324 7.520 3.153 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.192 8.627 2.109 1.00 3.46 H new ATOM 150 N GLY A 12 5.178 8.848 -0.850 1.00 2.34 N ATOM 151 CA GLY A 12 5.010 9.816 -1.916 1.00 2.66 C ATOM 152 C GLY A 12 4.316 9.227 -3.127 1.00 2.53 C ATOM 153 O GLY A 12 3.707 9.946 -3.917 1.00 3.02 O ATOM 0 H GLY A 12 6.051 8.322 -0.889 1.00 2.34 H new ATOM 0 HA2 GLY A 12 4.433 10.663 -1.546 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.986 10.200 -2.211 1.00 2.66 H new ATOM 157 N TYR A 13 4.411 7.916 -3.271 1.00 2.32 N ATOM 158 CA TYR A 13 3.767 7.208 -4.372 1.00 2.71 C ATOM 159 C TYR A 13 2.354 6.803 -3.963 1.00 2.33 C ATOM 160 O TYR A 13 1.437 6.756 -4.778 1.00 2.85 O ATOM 161 CB TYR A 13 4.592 5.971 -4.734 1.00 3.18 C ATOM 162 CG TYR A 13 4.202 5.297 -6.033 1.00 3.93 C ATOM 163 CD1 TYR A 13 4.166 6.007 -7.225 1.00 4.13 C ATOM 164 CD2 TYR A 13 3.888 3.945 -6.065 1.00 4.79 C ATOM 165 CE1 TYR A 13 3.825 5.388 -8.413 1.00 4.96 C ATOM 166 CE2 TYR A 13 3.551 3.319 -7.249 1.00 5.67 C ATOM 167 CZ TYR A 13 3.521 4.043 -8.419 1.00 5.68 C ATOM 168 OH TYR A 13 3.189 3.422 -9.601 1.00 6.63 O ATOM 0 H TYR A 13 4.932 7.313 -2.634 1.00 2.32 H new ATOM 0 HA TYR A 13 3.707 7.860 -5.243 1.00 2.71 H new ATOM 0 HB2 TYR A 13 5.642 6.258 -4.792 1.00 3.18 H new ATOM 0 HB3 TYR A 13 4.504 5.245 -3.925 1.00 3.18 H new ATOM 0 HD1 TYR A 13 4.408 7.059 -7.224 1.00 4.13 H new ATOM 0 HD2 TYR A 13 3.908 3.373 -5.149 1.00 4.79 H new ATOM 0 HE1 TYR A 13 3.797 5.955 -9.332 1.00 4.96 H new ATOM 0 HE2 TYR A 13 3.312 2.266 -7.257 1.00 5.67 H new ATOM 0 HH TYR A 13 2.870 2.514 -9.415 1.00 6.63 H new ATOM 178 N CYS A 14 2.195 6.524 -2.686 1.00 1.67 N ATOM 179 CA CYS A 14 0.922 6.123 -2.125 1.00 1.32 C ATOM 180 C CYS A 14 0.167 7.360 -1.635 1.00 1.16 C ATOM 181 O CYS A 14 0.699 8.467 -1.688 1.00 1.33 O ATOM 182 CB CYS A 14 1.181 5.116 -1.008 1.00 1.13 C ATOM 183 SG CYS A 14 2.209 3.715 -1.551 1.00 1.50 S ATOM 0 H CYS A 14 2.951 6.570 -2.003 1.00 1.67 H new ATOM 0 HA CYS A 14 0.295 5.642 -2.876 1.00 1.32 H new ATOM 0 HB2 CYS A 14 1.672 5.621 -0.176 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.228 4.740 -0.635 1.00 1.13 H new ATOM 188 N LEU A 15 -1.067 7.192 -1.163 1.00 1.00 N ATOM 189 CA LEU A 15 -1.947 8.346 -0.998 1.00 1.03 C ATOM 190 C LEU A 15 -2.427 8.536 0.427 1.00 0.99 C ATOM 191 O LEU A 15 -1.979 9.435 1.127 1.00 1.14 O ATOM 192 CB LEU A 15 -3.165 8.231 -1.918 1.00 1.13 C ATOM 193 CG LEU A 15 -2.849 7.966 -3.386 1.00 1.24 C ATOM 194 CD1 LEU A 15 -4.132 7.874 -4.196 1.00 1.41 C ATOM 195 CD2 LEU A 15 -1.952 9.054 -3.954 1.00 1.36 C ATOM 0 H LEU A 15 -1.471 6.295 -0.895 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.347 9.216 -1.264 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -3.803 7.428 -1.550 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.741 9.154 -1.848 1.00 1.13 H new ATOM 0 HG LEU A 15 -2.320 7.015 -3.450 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -3.889 7.685 -5.242 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -4.747 7.059 -3.813 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -4.681 8.812 -4.115 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -1.741 8.842 -5.002 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -2.454 10.018 -3.873 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -1.017 9.083 -3.395 1.00 1.36 H new ATOM 207 N HIS A 16 -3.323 7.671 0.872 1.00 0.93 N ATOM 208 CA HIS A 16 -4.100 7.982 2.072 1.00 1.00 C ATOM 209 C HIS A 16 -3.553 7.299 3.299 1.00 0.89 C ATOM 210 O HIS A 16 -4.282 7.044 4.256 1.00 1.07 O ATOM 211 CB HIS A 16 -5.578 7.645 1.886 1.00 1.12 C ATOM 212 CG HIS A 16 -6.406 8.836 1.528 1.00 1.52 C ATOM 213 ND1 HIS A 16 -6.824 9.760 2.458 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.880 9.267 0.335 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.520 10.703 1.855 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.568 10.431 0.565 1.00 2.63 N ATOM 0 H HIS A 16 -3.531 6.771 0.439 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.011 9.057 2.227 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.678 6.891 1.105 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -5.963 7.204 2.805 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -6.742 8.784 -0.621 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -7.975 11.556 2.337 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -8.039 10.993 -0.144 1.00 2.63 H new ATOM 225 N ASP A 17 -2.260 7.043 3.261 1.00 0.86 N ATOM 226 CA ASP A 17 -1.533 6.443 4.370 1.00 1.00 C ATOM 227 C ASP A 17 -0.135 6.088 3.908 1.00 1.18 C ATOM 228 O ASP A 17 0.839 6.498 4.527 1.00 1.70 O ATOM 229 CB ASP A 17 -2.241 5.200 4.916 1.00 1.04 C ATOM 230 CG ASP A 17 -1.666 4.734 6.238 1.00 1.63 C ATOM 231 OD1 ASP A 17 -2.069 5.265 7.287 1.00 1.85 O1- ATOM 232 OD2 ASP A 17 -0.794 3.838 6.229 1.00 2.24 O ATOM 0 H ASP A 17 -1.675 7.247 2.451 1.00 0.86 H new ATOM 0 HA ASP A 17 -1.489 7.168 5.183 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.302 5.417 5.042 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.165 4.394 4.187 1.00 1.04 H new ATOM 237 N GLY A 18 -0.067 5.390 2.768 1.00 0.95 N ATOM 238 CA GLY A 18 1.205 4.975 2.177 1.00 1.21 C ATOM 239 C GLY A 18 2.215 4.341 3.134 1.00 1.10 C ATOM 240 O GLY A 18 2.826 5.011 3.964 1.00 1.52 O ATOM 0 H GLY A 18 -0.887 5.100 2.235 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.996 4.264 1.378 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.670 5.846 1.715 1.00 1.21 H new ATOM 244 N VAL A 19 2.446 3.051 2.951 1.00 0.91 N ATOM 245 CA VAL A 19 3.401 2.306 3.774 1.00 1.07 C ATOM 246 C VAL A 19 4.407 1.587 2.878 1.00 1.00 C ATOM 247 O VAL A 19 4.062 1.138 1.784 1.00 1.13 O ATOM 248 CB VAL A 19 2.694 1.292 4.713 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.694 0.371 5.401 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.872 2.025 5.760 1.00 1.72 C ATOM 0 H VAL A 19 1.984 2.489 2.236 1.00 0.91 H new ATOM 0 HA VAL A 19 3.924 3.023 4.407 1.00 1.07 H new ATOM 0 HB VAL A 19 2.036 0.680 4.096 1.00 1.35 H new ATOM 0 HG11 VAL A 19 3.162 -0.324 6.050 1.00 1.72 H new ATOM 0 HG12 VAL A 19 4.251 -0.188 4.649 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.386 0.966 5.997 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.382 1.301 6.411 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.526 2.663 6.354 1.00 1.72 H new ATOM 0 HG23 VAL A 19 1.117 2.638 5.267 1.00 1.72 H new ATOM 260 N CYS A 20 5.645 1.475 3.344 1.00 1.23 N ATOM 261 CA CYS A 20 6.736 0.973 2.521 1.00 1.28 C ATOM 262 C CYS A 20 7.118 -0.463 2.877 1.00 1.34 C ATOM 263 O CYS A 20 7.363 -0.778 4.040 1.00 1.82 O ATOM 264 CB CYS A 20 7.957 1.881 2.695 1.00 2.07 C ATOM 265 SG CYS A 20 8.507 2.063 4.426 1.00 2.91 S ATOM 0 H CYS A 20 5.918 1.727 4.294 1.00 1.23 H new ATOM 0 HA CYS A 20 6.398 0.975 1.485 1.00 1.28 H new ATOM 0 HB2 CYS A 20 8.781 1.482 2.103 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.724 2.867 2.293 1.00 2.07 H new ATOM 270 N MET A 21 7.143 -1.333 1.867 1.00 1.32 N ATOM 271 CA MET A 21 7.658 -2.692 2.031 1.00 1.75 C ATOM 272 C MET A 21 8.035 -3.289 0.673 1.00 1.74 C ATOM 273 O MET A 21 7.610 -2.764 -0.364 1.00 2.02 O ATOM 274 CB MET A 21 6.622 -3.570 2.743 1.00 2.51 C ATOM 275 CG MET A 21 5.256 -3.566 2.079 1.00 2.82 C ATOM 276 SD MET A 21 3.986 -4.381 3.065 1.00 3.92 S ATOM 277 CE MET A 21 3.978 -3.339 4.523 1.00 4.71 C ATOM 0 H MET A 21 6.812 -1.120 0.926 1.00 1.32 H new ATOM 0 HA MET A 21 8.557 -2.654 2.646 1.00 1.75 H new ATOM 0 HB2 MET A 21 6.993 -4.594 2.783 1.00 2.51 H new ATOM 0 HB3 MET A 21 6.516 -3.229 3.773 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.954 -2.536 1.889 1.00 2.82 H new ATOM 0 HG3 MET A 21 5.328 -4.061 1.110 1.00 2.82 H new ATOM 0 HE1 MET A 21 2.949 -3.134 4.818 1.00 4.71 H new ATOM 0 HE2 MET A 21 4.494 -3.848 5.337 1.00 4.71 H new ATOM 0 HE3 MET A 21 4.486 -2.400 4.302 1.00 4.71 H new ATOM 287 N TYR A 22 8.895 -4.329 0.692 1.00 1.83 N ATOM 288 CA TYR A 22 9.257 -5.124 -0.457 1.00 2.13 C ATOM 289 C TYR A 22 10.471 -4.518 -1.131 1.00 2.14 C ATOM 290 O TYR A 22 11.255 -5.193 -1.798 1.00 2.40 O ATOM 291 CB TYR A 22 8.067 -5.306 -1.380 1.00 2.71 C ATOM 292 CG TYR A 22 7.084 -6.353 -0.878 1.00 3.84 C ATOM 293 CD1 TYR A 22 6.585 -6.299 0.419 1.00 4.63 C ATOM 294 CD2 TYR A 22 6.664 -7.396 -1.693 1.00 4.47 C ATOM 295 CE1 TYR A 22 5.700 -7.248 0.887 1.00 5.78 C ATOM 296 CE2 TYR A 22 5.775 -8.350 -1.231 1.00 5.70 C ATOM 297 CZ TYR A 22 5.296 -8.269 0.060 1.00 6.28 C ATOM 298 OH TYR A 22 4.415 -9.219 0.528 1.00 7.53 O ATOM 0 H TYR A 22 9.362 -4.633 1.546 1.00 1.83 H new ATOM 0 HA TYR A 22 9.540 -6.129 -0.146 1.00 2.13 H new ATOM 0 HB2 TYR A 22 7.550 -4.353 -1.490 1.00 2.71 H new ATOM 0 HB3 TYR A 22 8.422 -5.593 -2.370 1.00 2.71 H new ATOM 0 HD1 TYR A 22 6.897 -5.498 1.073 1.00 4.63 H new ATOM 0 HD2 TYR A 22 7.038 -7.464 -2.704 1.00 4.47 H new ATOM 0 HE1 TYR A 22 5.326 -7.189 1.899 1.00 5.78 H new ATOM 0 HE2 TYR A 22 5.458 -9.154 -1.878 1.00 5.70 H new ATOM 0 HH TYR A 22 4.230 -9.870 -0.180 1.00 7.53 H new ATOM 308 N ILE A 23 10.647 -3.243 -0.887 1.00 2.41 N ATOM 309 CA ILE A 23 11.838 -2.523 -1.321 1.00 2.77 C ATOM 310 C ILE A 23 13.068 -2.937 -0.501 1.00 2.70 C ATOM 311 O ILE A 23 13.712 -2.123 0.161 1.00 3.19 O ATOM 312 CB ILE A 23 11.636 -1.004 -1.208 1.00 3.44 C ATOM 313 CG1 ILE A 23 11.124 -0.658 0.191 1.00 3.72 C ATOM 314 CG2 ILE A 23 10.683 -0.514 -2.288 1.00 4.09 C ATOM 315 CD1 ILE A 23 10.706 0.784 0.363 1.00 4.45 C ATOM 0 H ILE A 23 9.973 -2.667 -0.382 1.00 2.41 H new ATOM 0 HA ILE A 23 12.008 -2.783 -2.366 1.00 2.77 H new ATOM 0 HB ILE A 23 12.590 -0.498 -1.359 1.00 3.44 H new ATOM 0 HG12 ILE A 23 10.274 -1.300 0.423 1.00 3.72 H new ATOM 0 HG13 ILE A 23 11.904 -0.887 0.917 1.00 3.72 H new ATOM 0 HG21 ILE A 23 10.550 0.564 -2.194 1.00 4.09 H new ATOM 0 HG22 ILE A 23 11.096 -0.745 -3.270 1.00 4.09 H new ATOM 0 HG23 ILE A 23 9.719 -1.009 -2.175 1.00 4.09 H new ATOM 0 HD11 ILE A 23 10.356 0.942 1.383 1.00 4.45 H new ATOM 0 HD12 ILE A 23 11.557 1.436 0.166 1.00 4.45 H new ATOM 0 HD13 ILE A 23 9.902 1.016 -0.336 1.00 4.45 H new ATOM 327 N GLU A 24 13.387 -4.213 -0.560 1.00 2.60 N ATOM 328 CA GLU A 24 14.475 -4.786 0.220 1.00 3.07 C ATOM 329 C GLU A 24 15.677 -5.068 -0.658 1.00 3.27 C ATOM 330 O GLU A 24 16.404 -6.034 -0.439 1.00 3.87 O ATOM 331 CB GLU A 24 13.996 -6.078 0.836 1.00 3.33 C ATOM 332 CG GLU A 24 12.773 -5.892 1.712 1.00 3.38 C ATOM 333 CD GLU A 24 12.138 -7.206 2.107 1.00 4.16 C ATOM 334 OE1 GLU A 24 11.563 -7.885 1.231 1.00 4.58 O1- ATOM 335 OE2 GLU A 24 12.227 -7.573 3.296 1.00 4.66 O ATOM 0 H GLU A 24 12.901 -4.888 -1.150 1.00 2.60 H new ATOM 0 HA GLU A 24 14.771 -4.077 0.993 1.00 3.07 H new ATOM 0 HB2 GLU A 24 13.765 -6.790 0.043 1.00 3.33 H new ATOM 0 HB3 GLU A 24 14.800 -6.512 1.430 1.00 3.33 H new ATOM 0 HG2 GLU A 24 13.054 -5.343 2.611 1.00 3.38 H new ATOM 0 HG3 GLU A 24 12.040 -5.283 1.183 1.00 3.38 H new ATOM 342 N ALA A 25 15.844 -4.226 -1.667 1.00 3.00 N ATOM 343 CA ALA A 25 16.904 -4.375 -2.663 1.00 3.24 C ATOM 344 C ALA A 25 16.599 -5.557 -3.569 1.00 3.22 C ATOM 345 O ALA A 25 17.424 -5.981 -4.377 1.00 3.55 O ATOM 346 CB ALA A 25 18.279 -4.508 -2.022 1.00 3.60 C ATOM 0 H ALA A 25 15.246 -3.414 -1.822 1.00 3.00 H new ATOM 0 HA ALA A 25 16.931 -3.467 -3.265 1.00 3.24 H new ATOM 0 HB1 ALA A 25 19.034 -4.616 -2.800 1.00 3.60 H new ATOM 0 HB2 ALA A 25 18.492 -3.618 -1.431 1.00 3.60 H new ATOM 0 HB3 ALA A 25 18.296 -5.385 -1.376 1.00 3.60 H new ATOM 352 N LEU A 26 15.383 -6.077 -3.431 1.00 2.95 N ATOM 353 CA LEU A 26 14.886 -7.097 -4.316 1.00 3.07 C ATOM 354 C LEU A 26 14.011 -6.423 -5.327 1.00 2.88 C ATOM 355 O LEU A 26 13.460 -7.051 -6.233 1.00 3.06 O ATOM 356 CB LEU A 26 14.111 -8.176 -3.558 1.00 3.16 C ATOM 357 CG LEU A 26 14.924 -8.976 -2.536 1.00 3.58 C ATOM 358 CD1 LEU A 26 14.049 -10.027 -1.871 1.00 3.83 C ATOM 359 CD2 LEU A 26 16.129 -9.628 -3.204 1.00 4.03 C ATOM 0 H LEU A 26 14.726 -5.797 -2.703 1.00 2.95 H new ATOM 0 HA LEU A 26 15.719 -7.604 -4.803 1.00 3.07 H new ATOM 0 HB2 LEU A 26 13.275 -7.704 -3.042 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.687 -8.871 -4.283 1.00 3.16 H new ATOM 0 HG LEU A 26 15.286 -8.291 -1.769 1.00 3.58 H new ATOM 0 HD11 LEU A 26 14.640 -10.588 -1.147 1.00 3.83 H new ATOM 0 HD12 LEU A 26 13.218 -9.539 -1.361 1.00 3.83 H new ATOM 0 HD13 LEU A 26 13.660 -10.708 -2.628 1.00 3.83 H new ATOM 0 HD21 LEU A 26 16.695 -10.192 -2.463 1.00 4.03 H new ATOM 0 HD22 LEU A 26 15.789 -10.302 -3.990 1.00 4.03 H new ATOM 0 HD23 LEU A 26 16.766 -8.857 -3.637 1.00 4.03 H new ATOM 371 N ASP A 27 13.903 -5.110 -5.134 1.00 2.65 N ATOM 372 CA ASP A 27 13.143 -4.254 -6.011 1.00 2.62 C ATOM 373 C ASP A 27 11.723 -4.738 -6.062 1.00 2.33 C ATOM 374 O ASP A 27 11.108 -4.840 -7.120 1.00 2.57 O ATOM 375 CB ASP A 27 13.781 -4.206 -7.392 1.00 3.12 C ATOM 376 CG ASP A 27 14.659 -2.985 -7.563 1.00 3.46 C ATOM 377 OD1 ASP A 27 15.589 -2.795 -6.749 1.00 3.76 O ATOM 378 OD2 ASP A 27 14.428 -2.205 -8.515 1.00 3.65 O1- ATOM 0 H ASP A 27 14.346 -4.618 -4.358 1.00 2.65 H new ATOM 0 HA ASP A 27 13.143 -3.234 -5.627 1.00 2.62 H new ATOM 0 HB2 ASP A 27 14.375 -5.106 -7.549 1.00 3.12 H new ATOM 0 HB3 ASP A 27 13.001 -4.202 -8.153 1.00 3.12 H new ATOM 383 N LYS A 28 11.215 -5.032 -4.886 1.00 1.95 N ATOM 384 CA LYS A 28 9.839 -5.446 -4.742 1.00 1.76 C ATOM 385 C LYS A 28 9.014 -4.244 -4.332 1.00 1.52 C ATOM 386 O LYS A 28 9.537 -3.278 -3.774 1.00 1.65 O ATOM 387 CB LYS A 28 9.704 -6.564 -3.693 1.00 1.84 C ATOM 388 CG LYS A 28 10.673 -7.721 -3.906 1.00 2.30 C ATOM 389 CD LYS A 28 10.557 -8.302 -5.313 1.00 2.89 C ATOM 390 CE LYS A 28 9.143 -8.774 -5.627 1.00 3.26 C ATOM 391 NZ LYS A 28 8.767 -9.975 -4.844 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.738 -4.991 -4.011 1.00 1.95 H new ATOM 0 HA LYS A 28 9.482 -5.841 -5.693 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.868 -6.142 -2.701 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.684 -6.947 -3.712 1.00 1.84 H new ATOM 0 HG2 LYS A 28 11.693 -7.377 -3.737 1.00 2.30 H new ATOM 0 HG3 LYS A 28 10.474 -8.502 -3.172 1.00 2.30 H new ATOM 0 HD2 LYS A 28 10.856 -7.548 -6.041 1.00 2.89 H new ATOM 0 HD3 LYS A 28 11.249 -9.138 -5.417 1.00 2.89 H new ATOM 0 HE2 LYS A 28 8.438 -7.970 -5.416 1.00 3.26 H new ATOM 0 HE3 LYS A 28 9.064 -8.997 -6.691 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.798 -10.260 -5.090 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 9.423 -10.752 -5.063 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 8.816 -9.757 -3.828 1.00 3.89 H new ATOM 405 N TYR A 29 7.732 -4.296 -4.619 1.00 1.44 N ATOM 406 CA TYR A 29 6.874 -3.145 -4.429 1.00 1.40 C ATOM 407 C TYR A 29 5.573 -3.543 -3.762 1.00 1.23 C ATOM 408 O TYR A 29 4.696 -4.139 -4.388 1.00 1.40 O ATOM 409 CB TYR A 29 6.571 -2.470 -5.775 1.00 1.87 C ATOM 410 CG TYR A 29 7.770 -1.828 -6.442 1.00 2.22 C ATOM 411 CD1 TYR A 29 8.585 -2.549 -7.309 1.00 2.79 C ATOM 412 CD2 TYR A 29 8.086 -0.495 -6.204 1.00 2.66 C ATOM 413 CE1 TYR A 29 9.676 -1.961 -7.918 1.00 3.55 C ATOM 414 CE2 TYR A 29 9.176 0.099 -6.811 1.00 3.59 C ATOM 415 CZ TYR A 29 9.966 -0.638 -7.666 1.00 3.95 C ATOM 416 OH TYR A 29 11.057 -0.050 -8.266 1.00 4.98 O ATOM 0 H TYR A 29 7.260 -5.123 -4.985 1.00 1.44 H new ATOM 0 HA TYR A 29 7.401 -2.442 -3.784 1.00 1.40 H new ATOM 0 HB2 TYR A 29 6.149 -3.213 -6.452 1.00 1.87 H new ATOM 0 HB3 TYR A 29 5.806 -1.709 -5.621 1.00 1.87 H new ATOM 0 HD1 TYR A 29 8.361 -3.586 -7.509 1.00 2.79 H new ATOM 0 HD2 TYR A 29 7.469 0.086 -5.534 1.00 2.66 H new ATOM 0 HE1 TYR A 29 10.299 -2.535 -8.588 1.00 3.55 H new ATOM 0 HE2 TYR A 29 9.408 1.136 -6.616 1.00 3.59 H new ATOM 0 HH TYR A 29 11.120 0.886 -7.984 1.00 4.98 H new ATOM 426 N ALA A 30 5.466 -3.246 -2.482 1.00 1.14 N ATOM 427 CA ALA A 30 4.191 -3.320 -1.802 1.00 1.14 C ATOM 428 C ALA A 30 3.997 -2.090 -0.934 1.00 1.02 C ATOM 429 O ALA A 30 4.955 -1.553 -0.370 1.00 1.19 O ATOM 430 CB ALA A 30 4.078 -4.589 -0.978 1.00 1.34 C ATOM 0 H ALA A 30 6.246 -2.952 -1.894 1.00 1.14 H new ATOM 0 HA ALA A 30 3.401 -3.349 -2.552 1.00 1.14 H new ATOM 0 HB1 ALA A 30 3.109 -4.614 -0.480 1.00 1.34 H new ATOM 0 HB2 ALA A 30 4.173 -5.457 -1.631 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.871 -4.609 -0.230 1.00 1.34 H new ATOM 436 N CYS A 31 2.770 -1.639 -0.847 1.00 0.92 N ATOM 437 CA CYS A 31 2.439 -0.462 -0.088 1.00 0.90 C ATOM 438 C CYS A 31 1.138 -0.690 0.639 1.00 0.99 C ATOM 439 O CYS A 31 0.259 -1.403 0.151 1.00 1.26 O ATOM 440 CB CYS A 31 2.321 0.756 -1.004 1.00 1.07 C ATOM 441 SG CYS A 31 1.930 2.304 -0.130 1.00 1.33 S ATOM 0 H CYS A 31 1.971 -2.080 -1.303 1.00 0.92 H new ATOM 0 HA CYS A 31 3.233 -0.269 0.633 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.259 0.883 -1.545 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.547 0.565 -1.748 1.00 1.07 H new ATOM 446 N ASN A 32 1.010 -0.100 1.804 1.00 0.95 N ATOM 447 CA ASN A 32 -0.192 -0.270 2.590 1.00 1.09 C ATOM 448 C ASN A 32 -0.805 1.085 2.879 1.00 1.04 C ATOM 449 O ASN A 32 -0.311 1.839 3.705 1.00 1.34 O ATOM 450 CB ASN A 32 0.142 -1.010 3.886 1.00 1.42 C ATOM 451 CG ASN A 32 -1.088 -1.449 4.661 1.00 2.05 C ATOM 452 OD1 ASN A 32 -1.644 -0.690 5.455 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.500 -2.691 4.457 1.00 2.56 N ATOM 0 H ASN A 32 1.718 0.499 2.228 1.00 0.95 H new ATOM 0 HA ASN A 32 -0.917 -0.864 2.034 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.746 -1.886 3.651 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.750 -0.364 4.519 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.307 -3.051 4.967 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -1.011 -3.287 3.790 1.00 2.56 H new ATOM 460 N CYS A 33 -1.850 1.415 2.148 1.00 0.88 N ATOM 461 CA CYS A 33 -2.534 2.659 2.336 1.00 0.89 C ATOM 462 C CYS A 33 -3.647 2.526 3.380 1.00 0.89 C ATOM 463 O CYS A 33 -3.368 2.420 4.569 1.00 1.13 O ATOM 464 CB CYS A 33 -3.054 3.090 0.982 1.00 0.87 C ATOM 465 SG CYS A 33 -3.795 4.737 0.910 1.00 1.43 S ATOM 0 H CYS A 33 -2.240 0.826 1.413 1.00 0.88 H new ATOM 0 HA CYS A 33 -1.860 3.421 2.728 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -2.231 3.052 0.269 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -3.796 2.364 0.651 1.00 0.87 H new ATOM 470 N VAL A 34 -4.898 2.483 2.952 1.00 0.73 N ATOM 471 CA VAL A 34 -6.004 2.429 3.889 1.00 0.74 C ATOM 472 C VAL A 34 -7.063 1.501 3.344 1.00 0.62 C ATOM 473 O VAL A 34 -7.176 1.355 2.125 1.00 0.58 O ATOM 474 CB VAL A 34 -6.603 3.835 4.117 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.290 4.354 2.862 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.559 3.839 5.303 1.00 1.02 C ATOM 0 H VAL A 34 -5.170 2.484 1.969 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.640 2.058 4.847 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.779 4.510 4.348 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.701 5.345 3.055 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.566 4.414 2.049 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.096 3.676 2.581 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -7.965 4.841 5.440 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.374 3.140 5.116 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.023 3.539 6.203 1.00 1.02 H new ATOM 486 N VAL A 35 -7.787 0.825 4.225 1.00 0.62 N ATOM 487 CA VAL A 35 -8.890 -0.005 3.792 1.00 0.58 C ATOM 488 C VAL A 35 -9.952 0.872 3.118 1.00 0.56 C ATOM 489 O VAL A 35 -10.803 1.500 3.752 1.00 0.91 O ATOM 490 CB VAL A 35 -9.471 -0.871 4.944 1.00 0.67 C ATOM 491 CG1 VAL A 35 -8.368 -1.710 5.571 1.00 1.16 C ATOM 492 CG2 VAL A 35 -10.151 -0.033 6.021 1.00 1.28 C ATOM 0 H VAL A 35 -7.629 0.837 5.233 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.519 -0.722 3.059 1.00 0.58 H new ATOM 0 HB VAL A 35 -10.231 -1.517 4.505 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -8.784 -2.314 6.377 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -7.934 -2.364 4.815 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.595 -1.054 5.971 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.539 -0.688 6.801 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.428 0.659 6.454 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -10.973 0.530 5.579 1.00 1.28 H new ATOM 502 N GLY A 36 -9.821 0.960 1.810 1.00 0.47 N ATOM 503 CA GLY A 36 -10.679 1.800 1.017 1.00 0.50 C ATOM 504 C GLY A 36 -9.950 2.288 -0.210 1.00 0.53 C ATOM 505 O GLY A 36 -10.570 2.626 -1.218 1.00 0.62 O ATOM 0 H GLY A 36 -9.118 0.451 1.274 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.570 1.245 0.722 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.015 2.650 1.610 1.00 0.50 H new ATOM 509 N TYR A 37 -8.616 2.317 -0.126 1.00 0.54 N ATOM 510 CA TYR A 37 -7.790 2.680 -1.263 1.00 0.60 C ATOM 511 C TYR A 37 -6.516 1.856 -1.267 1.00 0.57 C ATOM 512 O TYR A 37 -5.603 2.120 -0.481 1.00 0.65 O ATOM 513 CB TYR A 37 -7.398 4.163 -1.219 1.00 0.75 C ATOM 514 CG TYR A 37 -8.551 5.135 -1.306 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.020 5.576 -2.536 1.00 0.99 C ATOM 516 CD2 TYR A 37 -9.164 5.617 -0.156 1.00 0.83 C ATOM 517 CE1 TYR A 37 -10.068 6.469 -2.616 1.00 1.13 C ATOM 518 CE2 TYR A 37 -10.215 6.507 -0.232 1.00 0.94 C ATOM 519 CZ TYR A 37 -10.662 6.931 -1.464 1.00 1.09 C ATOM 520 OH TYR A 37 -11.712 7.817 -1.547 1.00 1.24 O ATOM 0 H TYR A 37 -8.093 2.092 0.721 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.375 2.487 -2.163 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.854 4.351 -0.294 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.710 4.365 -2.040 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.558 5.215 -3.443 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.812 5.290 0.811 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -10.421 6.805 -3.580 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.685 6.870 0.670 1.00 0.94 H new ATOM 0 HH TYR A 37 -12.020 8.045 -0.645 1.00 1.24 H new ATOM 530 N ILE A 38 -6.439 0.852 -2.126 1.00 0.54 N ATOM 531 CA ILE A 38 -5.174 0.187 -2.344 1.00 0.58 C ATOM 532 C ILE A 38 -5.150 -0.483 -3.702 1.00 0.67 C ATOM 533 O ILE A 38 -6.086 -1.144 -4.103 1.00 0.80 O ATOM 534 CB ILE A 38 -4.832 -0.814 -1.205 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.407 -0.563 -0.690 1.00 0.91 C ATOM 536 CG2 ILE A 38 -4.984 -2.267 -1.648 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.326 -0.835 -1.713 1.00 1.42 C ATOM 0 H ILE A 38 -7.221 0.489 -2.671 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.396 0.950 -2.328 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.545 -0.645 -0.398 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.328 0.473 -0.360 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.232 -1.190 0.184 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -4.734 -2.928 -0.818 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.013 -2.447 -1.958 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -4.313 -2.465 -2.484 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.349 -0.634 -1.272 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -2.375 -1.878 -2.026 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -2.473 -0.189 -2.578 1.00 1.42 H new ATOM 549 N GLY A 39 -4.118 -0.188 -4.445 1.00 0.67 N ATOM 550 CA GLY A 39 -3.872 -0.872 -5.688 1.00 0.81 C ATOM 551 C GLY A 39 -2.491 -0.548 -6.162 1.00 0.74 C ATOM 552 O GLY A 39 -2.259 0.567 -6.630 1.00 0.68 O ATOM 0 H GLY A 39 -3.429 0.526 -4.210 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -3.980 -1.948 -5.552 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -4.606 -0.570 -6.435 1.00 0.81 H new ATOM 556 N GLU A 40 -1.570 -1.488 -5.969 1.00 0.85 N ATOM 557 CA GLU A 40 -0.153 -1.297 -6.256 1.00 0.84 C ATOM 558 C GLU A 40 0.462 -0.362 -5.229 1.00 0.83 C ATOM 559 O GLU A 40 1.550 -0.599 -4.713 1.00 1.04 O ATOM 560 CB GLU A 40 0.064 -0.757 -7.673 1.00 0.81 C ATOM 561 CG GLU A 40 1.517 -0.476 -8.005 1.00 0.89 C ATOM 562 CD GLU A 40 1.671 0.257 -9.319 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.458 1.484 -9.346 1.00 2.26 O1- ATOM 564 OE2 GLU A 40 1.999 -0.392 -10.337 1.00 1.93 O ATOM 0 H GLU A 40 -1.790 -2.415 -5.604 1.00 0.85 H new ATOM 0 HA GLU A 40 0.340 -2.267 -6.196 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.330 -1.477 -8.390 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.511 0.161 -7.794 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.963 0.117 -7.206 1.00 0.89 H new ATOM 0 HG3 GLU A 40 2.066 -1.416 -8.049 1.00 0.89 H new ATOM 571 N ARG A 41 -0.271 0.683 -4.922 1.00 0.76 N ATOM 572 CA ARG A 41 0.197 1.714 -4.043 1.00 0.98 C ATOM 573 C ARG A 41 -0.892 2.161 -3.086 1.00 1.11 C ATOM 574 O ARG A 41 -0.670 2.229 -1.880 1.00 1.84 O ATOM 575 CB ARG A 41 0.734 2.863 -4.899 1.00 1.09 C ATOM 576 CG ARG A 41 -0.075 3.110 -6.175 1.00 1.19 C ATOM 577 CD ARG A 41 -0.908 4.382 -6.121 1.00 1.09 C ATOM 578 NE ARG A 41 -0.135 5.564 -6.501 1.00 1.27 N ATOM 579 CZ ARG A 41 -0.025 6.021 -7.753 1.00 1.66 C ATOM 580 NH1 ARG A 41 -0.582 5.359 -8.761 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 0.662 7.132 -7.999 1.00 2.14 N ATOM 0 H ARG A 41 -1.213 0.837 -5.280 1.00 0.76 H new ATOM 0 HA ARG A 41 1.002 1.335 -3.414 1.00 0.98 H new ATOM 0 HB2 ARG A 41 0.743 3.775 -4.303 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.768 2.650 -5.170 1.00 1.09 H new ATOM 0 HG2 ARG A 41 0.606 3.166 -7.024 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -0.734 2.259 -6.350 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -1.766 4.281 -6.786 1.00 1.09 H new ATOM 0 HD3 ARG A 41 -1.300 4.515 -5.113 1.00 1.09 H new ATOM 0 HE ARG A 41 0.352 6.073 -5.763 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -1.097 4.497 -8.582 1.00 2.28 H new ATOM 0 HH12 ARG A 41 -0.495 5.713 -9.714 1.00 2.28 H new ATOM 0 HH21 ARG A 41 1.106 7.637 -7.232 1.00 2.14 H new ATOM 0 HH22 ARG A 41 0.745 7.479 -8.954 1.00 2.14 H new ATOM 595 N CYS A 42 -2.083 2.373 -3.631 1.00 0.80 N ATOM 596 CA CYS A 42 -3.209 2.953 -2.887 1.00 0.87 C ATOM 597 C CYS A 42 -4.128 3.696 -3.824 1.00 0.83 C ATOM 598 O CYS A 42 -3.888 4.872 -4.056 1.00 1.12 O ATOM 599 CB CYS A 42 -2.735 3.968 -1.828 1.00 1.23 C ATOM 600 SG CYS A 42 -4.066 4.978 -1.081 1.00 1.78 S ATOM 0 H CYS A 42 -2.302 2.150 -4.602 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.720 2.121 -2.402 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -2.219 3.429 -1.034 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.005 4.636 -2.286 1.00 1.23 H new ATOM 605 N GLN A 43 -5.135 3.020 -4.396 1.00 0.66 N ATOM 606 CA GLN A 43 -6.226 3.737 -5.065 1.00 0.81 C ATOM 607 C GLN A 43 -7.156 2.805 -5.811 1.00 0.77 C ATOM 608 O GLN A 43 -7.838 3.225 -6.743 1.00 0.91 O ATOM 609 CB GLN A 43 -5.698 4.803 -6.028 1.00 1.02 C ATOM 610 CG GLN A 43 -4.886 4.257 -7.190 1.00 1.32 C ATOM 611 CD GLN A 43 -4.784 5.241 -8.336 1.00 1.59 C ATOM 612 OE1 GLN A 43 -5.605 5.228 -9.248 1.00 2.23 O ATOM 613 NE2 GLN A 43 -3.794 6.118 -8.287 1.00 1.80 N ATOM 0 H GLN A 43 -5.216 2.003 -4.409 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.792 4.224 -4.270 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.543 5.366 -6.425 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -5.081 5.506 -5.469 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -3.885 4.003 -6.842 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.343 3.334 -7.547 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -3.131 6.096 -7.512 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -3.694 6.816 -9.024 1.00 1.80 H new ATOM 622 N TYR A 44 -7.205 1.546 -5.419 1.00 0.69 N ATOM 623 CA TYR A 44 -8.098 0.628 -6.083 1.00 0.80 C ATOM 624 C TYR A 44 -8.918 -0.133 -5.074 1.00 0.68 C ATOM 625 O TYR A 44 -8.566 -1.230 -4.653 1.00 0.92 O ATOM 626 CB TYR A 44 -7.333 -0.305 -7.027 1.00 1.00 C ATOM 627 CG TYR A 44 -6.660 0.431 -8.171 1.00 1.36 C ATOM 628 CD1 TYR A 44 -7.405 0.983 -9.205 1.00 1.82 C ATOM 629 CD2 TYR A 44 -5.276 0.559 -8.224 1.00 1.88 C ATOM 630 CE1 TYR A 44 -6.793 1.640 -10.257 1.00 2.41 C ATOM 631 CE2 TYR A 44 -4.659 1.217 -9.271 1.00 2.55 C ATOM 632 CZ TYR A 44 -5.433 1.813 -10.256 1.00 2.70 C ATOM 633 OH TYR A 44 -4.803 2.402 -11.333 1.00 3.45 O ATOM 0 H TYR A 44 -6.650 1.146 -4.662 1.00 0.69 H new ATOM 0 HA TYR A 44 -8.788 1.202 -6.701 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -6.579 -0.849 -6.459 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -8.022 -1.046 -7.434 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -8.481 0.898 -9.187 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -4.673 0.137 -7.433 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -7.385 2.016 -11.078 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -3.581 1.267 -9.322 1.00 2.55 H new ATOM 0 HH TYR A 44 -3.839 2.446 -11.164 1.00 3.45 H new ATOM 643 N ARG A 45 -10.019 0.491 -4.679 1.00 0.61 N ATOM 644 CA ARG A 45 -11.019 -0.149 -3.841 1.00 0.65 C ATOM 645 C ARG A 45 -10.435 -0.545 -2.495 1.00 0.50 C ATOM 646 O ARG A 45 -9.402 -0.028 -2.061 1.00 0.54 O ATOM 647 CB ARG A 45 -11.543 -1.399 -4.532 1.00 0.85 C ATOM 648 CG ARG A 45 -11.863 -1.212 -6.005 1.00 1.09 C ATOM 649 CD ARG A 45 -10.826 -1.910 -6.871 1.00 1.31 C ATOM 650 NE ARG A 45 -10.804 -3.349 -6.604 1.00 2.04 N ATOM 651 CZ ARG A 45 -10.072 -4.236 -7.278 1.00 2.68 C ATOM 652 NH1 ARG A 45 -9.305 -3.850 -8.291 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -10.126 -5.519 -6.949 1.00 3.65 N ATOM 0 H ARG A 45 -10.242 1.454 -4.931 1.00 0.61 H new ATOM 0 HA ARG A 45 -11.828 0.564 -3.680 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.803 -2.193 -4.431 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -12.443 -1.735 -4.017 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.854 -1.612 -6.221 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -11.889 -0.149 -6.245 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -11.048 -1.735 -7.924 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -9.841 -1.485 -6.679 1.00 1.31 H new ATOM 0 HE ARG A 45 -11.392 -3.699 -5.847 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -9.272 -2.867 -8.560 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -8.749 -4.537 -8.800 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -10.726 -5.824 -6.183 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -9.568 -6.201 -7.462 1.00 3.65 H new ATOM 667 N ASP A 46 -11.087 -1.502 -1.864 1.00 0.47 N ATOM 668 CA ASP A 46 -10.696 -1.958 -0.546 1.00 0.48 C ATOM 669 C ASP A 46 -10.607 -3.465 -0.555 1.00 0.47 C ATOM 670 O ASP A 46 -11.420 -4.164 0.052 1.00 0.53 O ATOM 671 CB ASP A 46 -11.684 -1.491 0.521 1.00 0.61 C ATOM 672 CG ASP A 46 -11.237 -1.862 1.923 1.00 1.32 C ATOM 673 OD1 ASP A 46 -10.162 -2.469 2.061 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -11.963 -1.553 2.893 1.00 2.02 O ATOM 0 H ASP A 46 -11.900 -1.983 -2.249 1.00 0.47 H new ATOM 0 HA ASP A 46 -9.724 -1.530 -0.300 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -11.803 -0.410 0.454 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.662 -1.932 0.325 1.00 0.61 H new ATOM 679 N LEU A 47 -9.624 -3.962 -1.274 1.00 0.54 N ATOM 680 CA LEU A 47 -9.407 -5.389 -1.376 1.00 0.65 C ATOM 681 C LEU A 47 -8.968 -5.995 -0.037 1.00 0.71 C ATOM 682 O LEU A 47 -8.838 -7.212 0.079 1.00 0.97 O ATOM 683 CB LEU A 47 -8.392 -5.678 -2.497 1.00 0.78 C ATOM 684 CG LEU A 47 -6.992 -5.070 -2.335 1.00 1.11 C ATOM 685 CD1 LEU A 47 -6.119 -5.906 -1.408 1.00 1.65 C ATOM 686 CD2 LEU A 47 -6.328 -4.922 -3.695 1.00 1.80 C ATOM 0 H LEU A 47 -8.959 -3.395 -1.800 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.352 -5.868 -1.632 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -8.285 -6.759 -2.588 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.812 -5.319 -3.437 1.00 0.78 H new ATOM 0 HG LEU A 47 -7.105 -4.086 -1.881 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -5.136 -5.443 -1.319 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -6.584 -5.963 -0.424 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -6.011 -6.910 -1.817 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -5.335 -4.490 -3.570 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -6.241 -5.901 -4.166 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -6.931 -4.269 -4.325 1.00 1.80 H new ATOM 698 N LYS A 48 -8.748 -5.161 0.977 1.00 0.61 N ATOM 699 CA LYS A 48 -8.316 -5.671 2.271 1.00 0.74 C ATOM 700 C LYS A 48 -9.477 -5.858 3.247 1.00 0.78 C ATOM 701 O LYS A 48 -9.693 -6.962 3.737 1.00 0.96 O ATOM 702 CB LYS A 48 -7.198 -4.824 2.901 1.00 0.76 C ATOM 703 CG LYS A 48 -7.349 -3.320 2.770 1.00 0.70 C ATOM 704 CD LYS A 48 -6.709 -2.785 1.499 1.00 0.89 C ATOM 705 CE LYS A 48 -6.239 -1.357 1.697 1.00 0.88 C ATOM 706 NZ LYS A 48 -5.087 -1.285 2.637 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.860 -4.148 0.928 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.899 -6.657 2.068 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -7.135 -5.072 3.961 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -6.250 -5.115 2.448 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.408 -3.061 2.778 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -6.896 -2.835 3.634 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -5.865 -3.415 1.217 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -7.426 -2.827 0.679 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.952 -0.931 0.736 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -7.061 -0.753 2.081 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -4.522 -0.436 2.430 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -5.439 -1.237 3.614 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.494 -2.132 2.524 1.00 1.99 H new ATOM 720 N TRP A 49 -10.215 -4.803 3.548 1.00 0.68 N ATOM 721 CA TRP A 49 -11.270 -4.898 4.555 1.00 0.79 C ATOM 722 C TRP A 49 -12.658 -5.100 3.946 1.00 0.77 C ATOM 723 O TRP A 49 -13.409 -5.978 4.368 1.00 0.93 O ATOM 724 CB TRP A 49 -11.266 -3.657 5.449 1.00 0.87 C ATOM 725 CG TRP A 49 -12.344 -3.659 6.491 1.00 1.56 C ATOM 726 CD1 TRP A 49 -13.430 -2.834 6.546 1.00 2.49 C ATOM 727 CD2 TRP A 49 -12.443 -4.533 7.623 1.00 2.15 C ATOM 728 NE1 TRP A 49 -14.197 -3.139 7.645 1.00 3.08 N ATOM 729 CE2 TRP A 49 -13.613 -4.178 8.321 1.00 2.86 C ATOM 730 CE3 TRP A 49 -11.657 -5.579 8.115 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -14.013 -4.834 9.484 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -12.057 -6.228 9.268 1.00 3.81 C ATOM 733 CH2 TRP A 49 -13.226 -5.854 9.941 1.00 4.04 C ATOM 0 H TRP A 49 -10.110 -3.883 3.120 1.00 0.68 H new ATOM 0 HA TRP A 49 -11.052 -5.783 5.153 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -10.297 -3.579 5.942 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -11.378 -2.771 4.825 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -13.654 -2.056 5.831 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -15.061 -2.668 7.914 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -10.753 -5.875 7.603 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -14.914 -4.546 10.006 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -11.457 -7.038 9.656 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -13.512 -6.382 10.839 1.00 4.04 H new ATOM 744 N TRP A 50 -12.991 -4.295 2.953 1.00 0.65 N ATOM 745 CA TRP A 50 -14.377 -4.172 2.515 1.00 0.74 C ATOM 746 C TRP A 50 -14.725 -5.151 1.400 1.00 0.74 C ATOM 747 O TRP A 50 -15.737 -5.852 1.472 1.00 0.95 O ATOM 748 CB TRP A 50 -14.641 -2.739 2.056 1.00 0.78 C ATOM 749 CG TRP A 50 -16.091 -2.374 1.992 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.808 -2.051 0.878 1.00 2.04 C ATOM 751 CD2 TRP A 50 -16.999 -2.287 3.095 1.00 1.52 C ATOM 752 NE1 TRP A 50 -18.108 -1.766 1.221 1.00 2.43 N ATOM 753 CE2 TRP A 50 -18.249 -1.904 2.576 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.878 -2.493 4.473 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -19.369 -1.727 3.385 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.989 -2.318 5.274 1.00 2.81 C ATOM 757 CH2 TRP A 50 -19.221 -1.937 4.729 1.00 2.86 C ATOM 0 H TRP A 50 -12.328 -3.718 2.435 1.00 0.65 H new ATOM 0 HA TRP A 50 -15.014 -4.417 3.365 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -14.134 -2.053 2.735 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -14.198 -2.597 1.070 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.412 -2.023 -0.127 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.847 -1.496 0.572 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.931 -2.784 4.903 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -20.321 -1.434 2.966 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -17.906 -2.478 6.339 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -20.071 -1.806 5.382 1.00 2.86 H new ATOM 768 N GLU A 51 -13.887 -5.210 0.382 1.00 0.59 N ATOM 769 CA GLU A 51 -14.199 -5.983 -0.806 1.00 0.67 C ATOM 770 C GLU A 51 -13.939 -7.467 -0.596 1.00 0.78 C ATOM 771 O GLU A 51 -14.842 -8.288 -0.743 1.00 0.93 O ATOM 772 CB GLU A 51 -13.406 -5.469 -2.007 1.00 0.66 C ATOM 773 CG GLU A 51 -13.826 -4.096 -2.463 1.00 0.69 C ATOM 774 CD GLU A 51 -13.717 -3.944 -3.961 1.00 0.89 C ATOM 775 OE1 GLU A 51 -12.619 -4.169 -4.508 1.00 1.26 O ATOM 776 OE2 GLU A 51 -14.739 -3.615 -4.600 1.00 1.35 O1- ATOM 0 H GLU A 51 -12.986 -4.733 0.354 1.00 0.59 H new ATOM 0 HA GLU A 51 -15.263 -5.858 -1.007 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -12.347 -5.450 -1.751 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -13.521 -6.169 -2.835 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -14.854 -3.909 -2.153 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.204 -3.345 -1.975 1.00 0.69 H new ATOM 783 N LEU A 52 -12.713 -7.809 -0.248 1.00 0.77 N ATOM 784 CA LEU A 52 -12.335 -9.209 -0.126 1.00 0.94 C ATOM 785 C LEU A 52 -12.389 -9.666 1.316 1.00 1.07 C ATOM 786 O LEU A 52 -12.804 -10.790 1.603 1.00 1.21 O ATOM 787 CB LEU A 52 -10.933 -9.428 -0.677 1.00 0.99 C ATOM 788 CG LEU A 52 -10.681 -8.809 -2.050 1.00 0.96 C ATOM 789 CD1 LEU A 52 -9.267 -9.114 -2.518 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.698 -9.318 -3.064 1.00 1.06 C ATOM 0 H LEU A 52 -11.966 -7.145 -0.046 1.00 0.77 H new ATOM 0 HA LEU A 52 -13.048 -9.797 -0.704 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -10.212 -9.017 0.029 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -10.745 -10.500 -0.737 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.793 -7.728 -1.965 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -9.103 -8.666 -3.498 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.551 -8.702 -1.807 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -9.131 -10.193 -2.585 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -11.501 -8.865 -4.036 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -11.619 -10.402 -3.146 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.703 -9.052 -2.737 1.00 1.06 H new ATOM 802 N ARG A 53 -11.967 -8.779 2.207 1.00 1.07 N ATOM 803 CA ARG A 53 -11.884 -9.085 3.636 1.00 1.33 C ATOM 804 C ARG A 53 -10.946 -10.276 3.870 1.00 1.96 C ATOM 805 O ARG A 53 -9.717 -10.075 3.830 1.00 2.76 O ATOM 806 CB ARG A 53 -13.280 -9.361 4.210 1.00 1.61 C ATOM 807 CG ARG A 53 -13.298 -9.661 5.700 1.00 2.11 C ATOM 808 CD ARG A 53 -14.696 -10.043 6.162 1.00 2.68 C ATOM 809 NE ARG A 53 -14.726 -10.459 7.564 1.00 3.40 N ATOM 810 CZ ARG A 53 -15.743 -11.119 8.117 1.00 4.25 C ATOM 811 NH1 ARG A 53 -16.795 -11.462 7.380 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -15.699 -11.456 9.399 1.00 5.09 N ATOM 813 OXT ARG A 53 -11.437 -11.406 4.081 1.00 2.40 O ATOM 0 H ARG A 53 -11.674 -7.832 1.966 1.00 1.07 H new ATOM 0 HA ARG A 53 -11.473 -8.220 4.157 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -13.916 -8.497 4.018 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -13.719 -10.204 3.677 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -12.604 -10.472 5.920 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -12.954 -8.788 6.255 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -15.366 -9.195 6.023 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -15.073 -10.853 5.537 1.00 2.68 H new ATOM 0 HE ARG A 53 -13.924 -10.231 8.151 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -16.825 -11.220 6.390 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -17.573 -11.967 7.805 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -14.886 -11.210 9.963 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -16.478 -11.961 9.821 1.00 5.09 H new TER 827 ARG A 53