USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=16 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= -1.84! F(o=-4.9,f=-2.6!) USER MOD Set 1.2: A 60 ASN : amide:sc= -0.785 K(o=-2.6,f=-13!) USER MOD Set 2.1: A 46 SER OG : rot -6:sc= 0.396 USER MOD Set 2.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 165:sc= 0.00719 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.0307 (180deg=-0.469) USER MOD Single : A 5 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.23) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -1.21 (180deg=-1.63) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= -0.448 (180deg=-0.842) USER MOD Single : A 19 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.6) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -172:sc= -0.202 (180deg=-0.47) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00378 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= -0.0654 (180deg=-0.546) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -25:sc= 0.657 USER MOD Single : A 50 LYS NZ :NH3+ -173:sc= -2.44 (180deg=-2.73!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= 0.112 F(o=-2.2!,f=0.11) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.124 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.061 -12.821 -3.101 1.00 0.00 N ATOM 2 CA LEU A 1 -4.921 -11.870 -3.212 1.00 0.00 C ATOM 3 C LEU A 1 -4.694 -11.350 -1.786 1.00 0.00 C ATOM 4 O LEU A 1 -5.629 -10.953 -1.116 1.00 0.00 O ATOM 5 CB LEU A 1 -5.310 -10.726 -4.155 1.00 0.00 C ATOM 6 CG LEU A 1 -4.117 -10.028 -4.846 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.078 -9.507 -3.848 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.462 -10.987 -5.853 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.439 -13.022 -4.049 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.733 -13.706 -2.664 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.808 -12.400 -2.513 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.019 -12.332 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.979 -11.116 -4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.872 -9.982 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.510 -9.157 -5.371 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.263 -9.026 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.546 -8.784 -3.180 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.685 -10.339 -3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.622 -10.489 -6.337 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.106 -11.875 -5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.194 -11.278 -6.607 1.00 0.00 H new ATOM 22 N LYS A 2 -3.463 -11.361 -1.351 1.00 0.00 N ATOM 23 CA LYS A 2 -3.166 -10.877 0.024 1.00 0.00 C ATOM 24 C LYS A 2 -1.808 -10.192 0.020 1.00 0.00 C ATOM 25 O LYS A 2 -0.985 -10.500 -0.810 1.00 0.00 O ATOM 26 CB LYS A 2 -3.154 -12.083 0.947 1.00 0.00 C ATOM 27 CG LYS A 2 -2.125 -13.094 0.404 1.00 0.00 C ATOM 28 CD LYS A 2 -2.066 -14.309 1.323 1.00 0.00 C ATOM 29 CE LYS A 2 -1.145 -15.358 0.698 1.00 0.00 C ATOM 30 NZ LYS A 2 0.229 -14.800 0.538 1.00 0.00 N ATOM 0 H LYS A 2 -2.656 -11.682 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.915 -10.162 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.893 -11.783 1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.144 -12.536 0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.400 -13.402 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.142 -12.628 0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.696 -14.020 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.065 -14.722 1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.114 -16.248 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.536 -15.666 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.907 -15.578 0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.255 -14.175 -0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.484 -14.257 1.387 1.00 0.00 H new ATOM 44 N CYS A 3 -1.571 -9.280 0.915 1.00 0.00 N ATOM 45 CA CYS A 3 -0.230 -8.634 0.886 1.00 0.00 C ATOM 46 C CYS A 3 0.157 -8.259 2.305 1.00 0.00 C ATOM 47 O CYS A 3 -0.657 -8.316 3.207 1.00 0.00 O ATOM 48 CB CYS A 3 -0.258 -7.364 0.041 1.00 0.00 C ATOM 49 SG CYS A 3 -1.163 -7.344 -1.525 1.00 0.00 S ATOM 0 H CYS A 3 -2.216 -8.962 1.638 1.00 0.00 H new ATOM 0 HA CYS A 3 0.487 -9.331 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.668 -6.569 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.776 -7.097 -0.178 1.00 0.00 H new ATOM 54 N ASN A 4 1.394 -7.879 2.467 1.00 0.00 N ATOM 55 CA ASN A 4 1.860 -7.494 3.825 1.00 0.00 C ATOM 56 C ASN A 4 1.039 -6.309 4.321 1.00 0.00 C ATOM 57 O ASN A 4 0.610 -5.489 3.533 1.00 0.00 O ATOM 58 CB ASN A 4 3.313 -7.099 3.760 1.00 0.00 C ATOM 59 CG ASN A 4 3.459 -6.042 2.664 1.00 0.00 C ATOM 60 OD1 ASN A 4 3.741 -6.428 1.449 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 3.315 -4.859 2.901 1.00 0.00 N flip ATOM 0 H ASN A 4 2.093 -7.819 1.727 1.00 0.00 H new ATOM 0 HA ASN A 4 1.739 -8.336 4.506 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.645 -6.703 4.720 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.936 -7.966 3.540 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.095 -4.552 3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.414 -4.173 2.153 1.00 0.00 H new ATOM 68 N GLN A 5 0.831 -6.229 5.606 1.00 0.00 N ATOM 69 CA GLN A 5 0.031 -5.071 6.091 1.00 0.00 C ATOM 70 C GLN A 5 1.037 -3.931 6.171 1.00 0.00 C ATOM 71 O GLN A 5 0.705 -2.794 5.917 1.00 0.00 O ATOM 72 CB GLN A 5 -0.569 -5.378 7.481 1.00 0.00 C ATOM 73 CG GLN A 5 0.523 -5.382 8.542 1.00 0.00 C ATOM 74 CD GLN A 5 -0.044 -5.870 9.876 1.00 0.00 C ATOM 75 OE1 GLN A 5 0.151 -5.252 10.904 1.00 0.00 O ATOM 76 NE2 GLN A 5 -0.748 -6.968 9.907 1.00 0.00 N ATOM 0 H GLN A 5 1.163 -6.884 6.314 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.810 -4.834 5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.324 -4.633 7.731 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.070 -6.346 7.462 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.343 -6.028 8.228 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.933 -4.379 8.657 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.915 -7.491 9.047 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.131 -7.303 10.791 1.00 0.00 H new ATOM 85 N LEU A 6 2.245 -4.291 6.526 1.00 0.00 N ATOM 86 CA LEU A 6 3.353 -3.311 6.645 1.00 0.00 C ATOM 87 C LEU A 6 4.671 -3.996 6.232 1.00 0.00 C ATOM 88 O LEU A 6 4.749 -4.497 5.129 1.00 0.00 O ATOM 89 CB LEU A 6 3.382 -2.821 8.095 1.00 0.00 C ATOM 90 CG LEU A 6 2.407 -1.652 8.330 1.00 0.00 C ATOM 91 CD1 LEU A 6 2.347 -1.396 9.837 1.00 0.00 C ATOM 92 CD2 LEU A 6 2.961 -0.368 7.672 1.00 0.00 C ATOM 0 H LEU A 6 2.510 -5.252 6.743 1.00 0.00 H new ATOM 0 HA LEU A 6 3.214 -2.452 5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.127 -3.645 8.761 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.394 -2.506 8.351 1.00 0.00 H new ATOM 0 HG LEU A 6 1.430 -1.897 7.913 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.663 -0.572 10.039 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.993 -2.293 10.345 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.342 -1.140 10.203 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.268 0.456 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.929 -0.123 8.110 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.078 -0.530 6.600 1.00 0.00 H new ATOM 104 N ILE A 7 5.672 -4.033 7.074 1.00 0.00 N ATOM 105 CA ILE A 7 6.944 -4.694 6.657 1.00 0.00 C ATOM 106 C ILE A 7 7.184 -6.197 6.951 1.00 0.00 C ATOM 107 O ILE A 7 7.350 -6.925 5.994 1.00 0.00 O ATOM 108 CB ILE A 7 8.127 -3.832 7.233 1.00 0.00 C ATOM 109 CG1 ILE A 7 7.683 -2.546 8.012 1.00 0.00 C ATOM 110 CG2 ILE A 7 8.996 -3.383 6.054 1.00 0.00 C ATOM 111 CD1 ILE A 7 7.259 -2.759 9.470 1.00 0.00 C ATOM 0 H ILE A 7 5.665 -3.642 8.016 1.00 0.00 H new ATOM 0 HA ILE A 7 6.873 -4.722 5.570 1.00 0.00 H new ATOM 0 HB ILE A 7 8.651 -4.465 7.949 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.506 -1.832 7.994 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.852 -2.088 7.475 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.827 -2.782 6.423 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.384 -4.259 5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.396 -2.789 5.365 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.973 -1.803 9.909 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.411 -3.443 9.506 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.091 -3.182 10.033 1.00 0.00 H new ATOM 123 N PRO A 8 7.209 -6.675 8.173 1.00 0.00 N ATOM 124 CA PRO A 8 7.441 -8.120 8.444 1.00 0.00 C ATOM 125 C PRO A 8 6.290 -8.984 7.899 1.00 0.00 C ATOM 126 O PRO A 8 5.317 -8.452 7.403 1.00 0.00 O ATOM 127 CB PRO A 8 7.611 -8.169 9.968 1.00 0.00 C ATOM 128 CG PRO A 8 6.735 -7.009 10.448 1.00 0.00 C ATOM 129 CD PRO A 8 7.022 -5.904 9.420 1.00 0.00 C ATOM 0 HA PRO A 8 8.314 -8.536 7.941 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.281 -9.122 10.381 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.652 -8.038 10.263 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.680 -7.281 10.463 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.998 -6.697 11.459 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.196 -5.197 9.341 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.910 -5.328 9.679 1.00 0.00 H new ATOM 137 N PRO A 9 6.427 -10.286 7.990 1.00 0.00 N ATOM 138 CA PRO A 9 5.412 -11.266 7.513 1.00 0.00 C ATOM 139 C PRO A 9 3.957 -11.104 7.971 1.00 0.00 C ATOM 140 O PRO A 9 3.171 -11.977 7.677 1.00 0.00 O ATOM 141 CB PRO A 9 5.952 -12.623 7.932 1.00 0.00 C ATOM 142 CG PRO A 9 7.476 -12.390 7.945 1.00 0.00 C ATOM 143 CD PRO A 9 7.611 -10.984 8.563 1.00 0.00 C ATOM 0 HA PRO A 9 5.306 -11.111 6.439 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.579 -12.922 8.912 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.668 -13.407 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.994 -13.143 8.540 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.898 -12.431 6.941 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.582 -11.011 9.652 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.547 -10.501 8.281 1.00 0.00 H new ATOM 151 N PHE A 10 3.580 -10.065 8.666 1.00 0.00 N ATOM 152 CA PHE A 10 2.140 -10.009 9.053 1.00 0.00 C ATOM 153 C PHE A 10 1.222 -9.481 7.943 1.00 0.00 C ATOM 154 O PHE A 10 0.751 -8.362 7.956 1.00 0.00 O ATOM 155 CB PHE A 10 1.984 -9.150 10.331 1.00 0.00 C ATOM 156 CG PHE A 10 2.665 -7.787 10.283 1.00 0.00 C ATOM 157 CD1 PHE A 10 3.192 -7.254 9.129 1.00 0.00 C ATOM 158 CD2 PHE A 10 2.746 -7.076 11.457 1.00 0.00 C ATOM 159 CE1 PHE A 10 3.796 -6.017 9.154 1.00 0.00 C ATOM 160 CE2 PHE A 10 3.348 -5.839 11.490 1.00 0.00 C ATOM 161 CZ PHE A 10 3.874 -5.309 10.337 1.00 0.00 C ATOM 0 H PHE A 10 4.169 -9.290 8.970 1.00 0.00 H new ATOM 0 HA PHE A 10 1.823 -11.035 9.240 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.921 -9.001 10.522 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.385 -9.709 11.177 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.132 -7.806 8.203 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.333 -7.493 12.363 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.209 -5.600 8.247 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.407 -5.288 12.417 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.348 -4.339 10.356 1.00 0.00 H new ATOM 171 N TRP A 11 0.991 -10.341 6.988 1.00 0.00 N ATOM 172 CA TRP A 11 0.119 -9.976 5.841 1.00 0.00 C ATOM 173 C TRP A 11 -1.347 -10.152 6.208 1.00 0.00 C ATOM 174 O TRP A 11 -1.690 -10.537 7.308 1.00 0.00 O ATOM 175 CB TRP A 11 0.456 -10.873 4.628 1.00 0.00 C ATOM 176 CG TRP A 11 0.217 -12.323 5.038 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.145 -13.103 5.630 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.922 -13.027 4.905 1.00 0.00 C ATOM 179 NE1 TRP A 11 0.505 -14.239 5.824 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.760 -14.295 5.419 1.00 0.00 C ATOM 181 CE3 TRP A 11 -2.126 -12.650 4.359 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.828 -15.179 5.383 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -3.182 -13.523 4.323 1.00 0.00 C ATOM 184 CH2 TRP A 11 -3.039 -14.789 4.835 1.00 0.00 C ATOM 0 H TRP A 11 1.373 -11.286 6.955 1.00 0.00 H new ATOM 0 HA TRP A 11 0.295 -8.931 5.588 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.168 -10.610 3.774 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.492 -10.728 4.322 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.165 -12.856 5.884 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.960 -15.039 6.265 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.241 -11.655 3.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.715 -16.175 5.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.124 -13.216 3.893 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.869 -15.479 4.811 1.00 0.00 H new ATOM 195 N LYS A 12 -2.172 -9.858 5.246 1.00 0.00 N ATOM 196 CA LYS A 12 -3.638 -9.980 5.435 1.00 0.00 C ATOM 197 C LYS A 12 -4.327 -10.084 4.081 1.00 0.00 C ATOM 198 O LYS A 12 -3.836 -9.605 3.079 1.00 0.00 O ATOM 199 CB LYS A 12 -4.174 -8.767 6.168 1.00 0.00 C ATOM 200 CG LYS A 12 -3.614 -7.482 5.521 1.00 0.00 C ATOM 201 CD LYS A 12 -4.193 -6.252 6.233 1.00 0.00 C ATOM 202 CE LYS A 12 -5.469 -5.778 5.520 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.458 -6.883 5.383 1.00 0.00 N ATOM 0 H LYS A 12 -1.886 -9.533 4.322 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.839 -10.877 6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.263 -8.760 6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.890 -8.810 7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.526 -7.474 5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.869 -7.455 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.417 -6.496 7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.455 -5.450 6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.915 -4.955 6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.214 -5.392 4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.371 -6.495 5.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.116 -7.570 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.579 -7.357 6.301 1.00 0.00 H new ATOM 217 N THR A 13 -5.462 -10.720 4.105 1.00 0.00 N ATOM 218 CA THR A 13 -6.235 -10.890 2.845 1.00 0.00 C ATOM 219 C THR A 13 -6.920 -9.560 2.567 1.00 0.00 C ATOM 220 O THR A 13 -7.347 -8.900 3.490 1.00 0.00 O ATOM 221 CB THR A 13 -7.251 -12.019 3.047 1.00 0.00 C ATOM 222 OG1 THR A 13 -6.452 -13.189 3.104 1.00 0.00 O ATOM 223 CG2 THR A 13 -8.122 -12.210 1.801 1.00 0.00 C ATOM 0 H THR A 13 -5.887 -11.128 4.938 1.00 0.00 H new ATOM 0 HA THR A 13 -5.603 -11.158 1.998 1.00 0.00 H new ATOM 0 HB THR A 13 -7.881 -11.815 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.027 -13.972 3.235 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.833 -13.018 1.974 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.664 -11.288 1.591 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.489 -12.460 0.950 1.00 0.00 H new ATOM 231 N CYS A 14 -7.001 -9.201 1.315 1.00 0.00 N ATOM 232 CA CYS A 14 -7.651 -7.906 0.945 1.00 0.00 C ATOM 233 C CYS A 14 -9.152 -7.953 0.584 1.00 0.00 C ATOM 234 O CYS A 14 -9.502 -8.461 -0.460 1.00 0.00 O ATOM 235 CB CYS A 14 -6.853 -7.347 -0.209 1.00 0.00 C ATOM 236 SG CYS A 14 -5.119 -6.979 0.143 1.00 0.00 S ATOM 0 H CYS A 14 -6.646 -9.747 0.530 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.641 -7.280 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.894 -8.059 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.337 -6.433 -0.552 1.00 0.00 H new ATOM 241 N PRO A 15 -10.008 -7.440 1.437 1.00 0.00 N ATOM 242 CA PRO A 15 -11.474 -7.418 1.208 1.00 0.00 C ATOM 243 C PRO A 15 -12.038 -6.199 0.438 1.00 0.00 C ATOM 244 O PRO A 15 -12.773 -6.344 -0.520 1.00 0.00 O ATOM 245 CB PRO A 15 -12.029 -7.520 2.601 1.00 0.00 C ATOM 246 CG PRO A 15 -11.066 -6.598 3.401 1.00 0.00 C ATOM 247 CD PRO A 15 -9.673 -6.833 2.756 1.00 0.00 C ATOM 0 HA PRO A 15 -11.766 -8.227 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.062 -7.176 2.655 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.015 -8.545 2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.366 -5.553 3.327 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.061 -6.854 4.460 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.120 -5.901 2.642 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.056 -7.498 3.360 1.00 0.00 H new ATOM 255 N LYS A 16 -11.665 -5.033 0.897 1.00 0.00 N ATOM 256 CA LYS A 16 -12.120 -3.738 0.296 1.00 0.00 C ATOM 257 C LYS A 16 -12.215 -3.590 -1.214 1.00 0.00 C ATOM 258 O LYS A 16 -11.227 -3.418 -1.897 1.00 0.00 O ATOM 259 CB LYS A 16 -11.223 -2.618 0.807 1.00 0.00 C ATOM 260 CG LYS A 16 -11.858 -1.296 0.350 1.00 0.00 C ATOM 261 CD LYS A 16 -11.041 -0.131 0.908 1.00 0.00 C ATOM 262 CE LYS A 16 -11.745 1.179 0.548 1.00 0.00 C ATOM 263 NZ LYS A 16 -10.925 2.333 1.012 1.00 0.00 N ATOM 0 H LYS A 16 -11.039 -4.919 1.695 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.161 -3.698 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.142 -2.653 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.213 -2.720 0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.886 -1.249 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.889 -1.234 0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.943 -0.222 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.033 -0.144 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.896 1.238 -0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.732 1.212 1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.406 3.222 0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.803 2.280 2.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.993 2.304 0.551 1.00 0.00 H new ATOM 277 N GLY A 17 -13.458 -3.666 -1.620 1.00 0.00 N ATOM 278 CA GLY A 17 -13.925 -3.558 -3.030 1.00 0.00 C ATOM 279 C GLY A 17 -13.626 -4.870 -3.713 1.00 0.00 C ATOM 280 O GLY A 17 -14.461 -5.670 -4.082 1.00 0.00 O ATOM 0 H GLY A 17 -14.228 -3.811 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.993 -3.344 -3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -13.419 -2.738 -3.539 1.00 0.00 H new ATOM 284 N LYS A 18 -12.344 -4.970 -3.817 1.00 0.00 N ATOM 285 CA LYS A 18 -11.630 -6.103 -4.425 1.00 0.00 C ATOM 286 C LYS A 18 -10.578 -6.789 -3.583 1.00 0.00 C ATOM 287 O LYS A 18 -10.864 -7.188 -2.471 1.00 0.00 O ATOM 288 CB LYS A 18 -11.029 -5.724 -5.815 1.00 0.00 C ATOM 289 CG LYS A 18 -12.104 -5.026 -6.595 1.00 0.00 C ATOM 290 CD LYS A 18 -11.916 -3.516 -6.510 1.00 0.00 C ATOM 291 CE LYS A 18 -13.012 -2.842 -7.336 1.00 0.00 C ATOM 292 NZ LYS A 18 -12.868 -1.361 -7.259 1.00 0.00 N ATOM 0 H LYS A 18 -11.714 -4.246 -3.473 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.421 -6.846 -4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.161 -5.076 -5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.690 -6.616 -6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.074 -5.346 -7.637 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.084 -5.301 -6.205 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.967 -3.186 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.932 -3.235 -6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.950 -3.168 -8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.993 -3.140 -6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.412 -0.919 -8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.227 -1.024 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.865 -1.104 -7.353 1.00 0.00 H new ATOM 306 N ASN A 19 -9.387 -6.917 -4.103 1.00 0.00 N ATOM 307 CA ASN A 19 -8.326 -7.583 -3.308 1.00 0.00 C ATOM 308 C ASN A 19 -6.959 -6.988 -3.660 1.00 0.00 C ATOM 309 O ASN A 19 -5.969 -7.690 -3.699 1.00 0.00 O ATOM 310 CB ASN A 19 -8.314 -9.090 -3.614 1.00 0.00 C ATOM 311 CG ASN A 19 -9.712 -9.698 -3.488 1.00 0.00 C ATOM 312 OD1 ASN A 19 -10.520 -9.623 -4.392 1.00 0.00 O ATOM 313 ND2 ASN A 19 -10.037 -10.310 -2.383 1.00 0.00 N ATOM 0 H ASN A 19 -9.109 -6.594 -5.030 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.529 -7.426 -2.249 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.934 -9.255 -4.622 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.633 -9.596 -2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.965 -10.722 -2.282 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.363 -10.377 -1.620 1.00 0.00 H new ATOM 320 N LEU A 20 -6.919 -5.707 -3.905 1.00 0.00 N ATOM 321 CA LEU A 20 -5.607 -5.089 -4.253 1.00 0.00 C ATOM 322 C LEU A 20 -4.931 -4.549 -2.996 1.00 0.00 C ATOM 323 O LEU A 20 -5.469 -4.674 -1.915 1.00 0.00 O ATOM 324 CB LEU A 20 -5.839 -3.956 -5.265 1.00 0.00 C ATOM 325 CG LEU A 20 -6.170 -4.563 -6.652 1.00 0.00 C ATOM 326 CD1 LEU A 20 -7.641 -4.986 -6.758 1.00 0.00 C ATOM 327 CD2 LEU A 20 -5.825 -3.570 -7.770 1.00 0.00 C ATOM 0 H LEU A 20 -7.718 -5.073 -3.881 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.954 -5.841 -4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.657 -3.317 -4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.951 -3.327 -5.334 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.559 -5.459 -6.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.829 -5.406 -7.746 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.860 -5.736 -5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.281 -4.117 -6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.064 -4.013 -8.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.404 -2.656 -7.637 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.761 -3.334 -7.732 1.00 0.00 H new ATOM 339 N CYS A 21 -3.771 -3.969 -3.163 1.00 0.00 N ATOM 340 CA CYS A 21 -3.049 -3.417 -1.977 1.00 0.00 C ATOM 341 C CYS A 21 -2.278 -2.157 -2.365 1.00 0.00 C ATOM 342 O CYS A 21 -2.292 -1.753 -3.511 1.00 0.00 O ATOM 343 CB CYS A 21 -2.067 -4.459 -1.446 1.00 0.00 C ATOM 344 SG CYS A 21 -2.703 -6.115 -1.087 1.00 0.00 S ATOM 0 H CYS A 21 -3.296 -3.854 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.780 -3.168 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.261 -4.560 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.624 -4.065 -0.531 1.00 0.00 H new ATOM 349 N TYR A 22 -1.623 -1.566 -1.400 1.00 0.00 N ATOM 350 CA TYR A 22 -0.844 -0.331 -1.703 1.00 0.00 C ATOM 351 C TYR A 22 0.240 -0.074 -0.669 1.00 0.00 C ATOM 352 O TYR A 22 0.287 -0.693 0.374 1.00 0.00 O ATOM 353 CB TYR A 22 -1.747 0.882 -1.706 1.00 0.00 C ATOM 354 CG TYR A 22 -2.194 1.096 -0.262 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.321 0.466 0.196 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.485 1.905 0.600 1.00 0.00 C ATOM 357 CE1 TYR A 22 -3.744 0.635 1.495 1.00 0.00 C ATOM 358 CE2 TYR A 22 -1.902 2.077 1.901 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.037 1.442 2.359 1.00 0.00 C ATOM 360 OH TYR A 22 -3.451 1.612 3.663 1.00 0.00 O ATOM 0 H TYR A 22 -1.594 -1.879 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.393 -0.490 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.218 1.758 -2.082 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.606 0.724 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.884 -0.171 -0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.595 2.408 0.252 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.636 0.132 1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.337 2.713 2.566 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.832 2.213 4.127 1.00 0.00 H new ATOM 370 N LYS A 23 1.066 0.868 -1.028 1.00 0.00 N ATOM 371 CA LYS A 23 2.203 1.289 -0.170 1.00 0.00 C ATOM 372 C LYS A 23 2.393 2.789 -0.378 1.00 0.00 C ATOM 373 O LYS A 23 3.004 3.205 -1.343 1.00 0.00 O ATOM 374 CB LYS A 23 3.445 0.517 -0.603 1.00 0.00 C ATOM 375 CG LYS A 23 4.683 1.023 0.140 1.00 0.00 C ATOM 376 CD LYS A 23 5.854 0.065 -0.134 1.00 0.00 C ATOM 377 CE LYS A 23 6.143 -0.023 -1.637 1.00 0.00 C ATOM 378 NZ LYS A 23 7.313 -0.915 -1.863 1.00 0.00 N ATOM 0 H LYS A 23 0.995 1.378 -1.909 1.00 0.00 H new ATOM 0 HA LYS A 23 2.020 1.085 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.306 -0.546 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.590 0.625 -1.678 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.935 2.031 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.484 1.079 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.744 0.410 0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.618 -0.926 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.270 -0.408 -2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.346 0.970 -2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.511 -0.976 -2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.144 -0.529 -1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.102 -1.864 -1.494 1.00 0.00 H new ATOM 392 N MET A 24 1.876 3.583 0.520 1.00 0.00 N ATOM 393 CA MET A 24 2.052 5.045 0.328 1.00 0.00 C ATOM 394 C MET A 24 3.385 5.468 0.931 1.00 0.00 C ATOM 395 O MET A 24 3.613 5.345 2.120 1.00 0.00 O ATOM 396 CB MET A 24 0.922 5.817 1.018 1.00 0.00 C ATOM 397 CG MET A 24 -0.423 5.191 0.653 1.00 0.00 C ATOM 398 SD MET A 24 -1.928 6.154 0.950 1.00 0.00 S ATOM 399 CE MET A 24 -2.116 5.845 2.723 1.00 0.00 C ATOM 0 H MET A 24 1.357 3.294 1.350 1.00 0.00 H new ATOM 0 HA MET A 24 2.031 5.267 -0.739 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.062 5.798 2.099 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.943 6.863 0.712 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.395 4.937 -0.407 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.514 4.254 1.203 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.073 6.243 3.062 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.082 4.772 2.911 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.307 6.334 3.265 1.00 0.00 H new ATOM 409 N THR A 25 4.220 5.952 0.048 1.00 0.00 N ATOM 410 CA THR A 25 5.577 6.421 0.435 1.00 0.00 C ATOM 411 C THR A 25 5.610 7.936 0.617 1.00 0.00 C ATOM 412 O THR A 25 4.904 8.668 -0.047 1.00 0.00 O ATOM 413 CB THR A 25 6.560 6.034 -0.646 1.00 0.00 C ATOM 414 OG1 THR A 25 6.092 6.719 -1.799 1.00 0.00 O ATOM 415 CG2 THR A 25 6.439 4.551 -1.007 1.00 0.00 C ATOM 0 H THR A 25 4.010 6.042 -0.946 1.00 0.00 H new ATOM 0 HA THR A 25 5.844 5.954 1.383 1.00 0.00 H new ATOM 0 HB THR A 25 7.578 6.255 -0.326 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.681 6.523 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.160 4.306 -1.787 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.640 3.944 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.431 4.345 -1.367 1.00 0.00 H new ATOM 423 N MET A 26 6.451 8.355 1.518 1.00 0.00 N ATOM 424 CA MET A 26 6.592 9.805 1.815 1.00 0.00 C ATOM 425 C MET A 26 7.478 10.532 0.814 1.00 0.00 C ATOM 426 O MET A 26 8.602 10.139 0.559 1.00 0.00 O ATOM 427 CB MET A 26 7.188 9.980 3.208 1.00 0.00 C ATOM 428 CG MET A 26 6.271 9.310 4.227 1.00 0.00 C ATOM 429 SD MET A 26 6.733 9.443 5.972 1.00 0.00 S ATOM 430 CE MET A 26 5.811 10.958 6.332 1.00 0.00 C ATOM 0 H MET A 26 7.055 7.745 2.069 1.00 0.00 H new ATOM 0 HA MET A 26 5.594 10.240 1.752 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.184 9.539 3.250 1.00 0.00 H new ATOM 0 HB3 MET A 26 7.299 11.039 3.440 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.272 9.730 4.109 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.203 8.252 3.976 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.955 11.232 7.377 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.172 11.764 5.693 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.750 10.792 6.143 1.00 0.00 H new ATOM 440 N ARG A 27 6.897 11.580 0.295 1.00 0.00 N ATOM 441 CA ARG A 27 7.563 12.443 -0.697 1.00 0.00 C ATOM 442 C ARG A 27 8.365 13.514 0.033 1.00 0.00 C ATOM 443 O ARG A 27 9.140 14.226 -0.573 1.00 0.00 O ATOM 444 CB ARG A 27 6.494 13.076 -1.587 1.00 0.00 C ATOM 445 CG ARG A 27 5.606 11.951 -2.156 1.00 0.00 C ATOM 446 CD ARG A 27 6.430 10.980 -3.010 1.00 0.00 C ATOM 447 NE ARG A 27 6.931 11.713 -4.206 1.00 0.00 N ATOM 448 CZ ARG A 27 7.347 11.052 -5.254 1.00 0.00 C ATOM 449 NH1 ARG A 27 7.323 9.747 -5.252 1.00 0.00 N ATOM 450 NH2 ARG A 27 7.778 11.728 -6.282 1.00 0.00 N ATOM 0 H ARG A 27 5.951 11.876 0.534 1.00 0.00 H new ATOM 0 HA ARG A 27 8.245 11.863 -1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.892 13.781 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.959 13.638 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.131 11.409 -1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.807 12.383 -2.759 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.264 10.582 -2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.819 10.131 -3.315 1.00 0.00 H new ATOM 0 HE ARG A 27 6.949 12.733 -4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.980 9.244 -4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.647 9.230 -6.069 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.785 12.748 -6.255 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.108 11.237 -7.113 1.00 0.00 H new ATOM 464 N ALA A 28 8.157 13.605 1.321 1.00 0.00 N ATOM 465 CA ALA A 28 8.906 14.612 2.113 1.00 0.00 C ATOM 466 C ALA A 28 10.346 14.122 2.010 1.00 0.00 C ATOM 467 O ALA A 28 11.288 14.870 1.838 1.00 0.00 O ATOM 468 CB ALA A 28 8.430 14.585 3.561 1.00 0.00 C ATOM 0 H ALA A 28 7.504 13.028 1.851 1.00 0.00 H new ATOM 0 HA ALA A 28 8.778 15.636 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.982 15.326 4.139 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.365 14.816 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.602 13.594 3.982 1.00 0.00 H new ATOM 515 N VAL A 32 9.832 7.182 1.069 1.00 0.00 N ATOM 516 CA VAL A 32 9.923 6.272 2.258 1.00 0.00 C ATOM 517 C VAL A 32 8.572 5.635 2.640 1.00 0.00 C ATOM 518 O VAL A 32 7.697 6.332 3.111 1.00 0.00 O ATOM 519 CB VAL A 32 10.466 7.087 3.433 1.00 0.00 C ATOM 520 CG1 VAL A 32 10.549 6.198 4.682 1.00 0.00 C ATOM 521 CG2 VAL A 32 11.881 7.553 3.081 1.00 0.00 C ATOM 0 HA VAL A 32 10.586 5.445 2.004 1.00 0.00 H new ATOM 0 HB VAL A 32 9.810 7.936 3.627 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.936 6.780 5.518 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.555 5.824 4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 32 11.215 5.357 4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.288 8.137 3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.516 6.685 2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.848 8.169 2.182 1.00 0.00 H new ATOM 531 N PRO A 33 8.414 4.345 2.454 1.00 0.00 N ATOM 532 CA PRO A 33 7.149 3.640 2.789 1.00 0.00 C ATOM 533 C PRO A 33 6.702 3.912 4.225 1.00 0.00 C ATOM 534 O PRO A 33 7.511 3.942 5.130 1.00 0.00 O ATOM 535 CB PRO A 33 7.447 2.172 2.557 1.00 0.00 C ATOM 536 CG PRO A 33 8.545 2.207 1.481 1.00 0.00 C ATOM 537 CD PRO A 33 9.423 3.398 1.905 1.00 0.00 C ATOM 0 HA PRO A 33 6.320 3.987 2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.790 1.681 3.468 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.565 1.630 2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.114 1.277 1.457 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.127 2.351 0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.164 3.113 2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.967 3.825 1.062 1.00 0.00 H new ATOM 545 N VAL A 34 5.424 4.106 4.394 1.00 0.00 N ATOM 546 CA VAL A 34 4.905 4.371 5.761 1.00 0.00 C ATOM 547 C VAL A 34 3.519 3.750 5.890 1.00 0.00 C ATOM 548 O VAL A 34 3.266 3.039 6.842 1.00 0.00 O ATOM 549 CB VAL A 34 4.913 5.912 5.975 1.00 0.00 C ATOM 550 CG1 VAL A 34 4.173 6.672 4.869 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.352 6.260 7.360 1.00 0.00 C ATOM 0 H VAL A 34 4.724 4.093 3.652 1.00 0.00 H new ATOM 0 HA VAL A 34 5.523 3.920 6.538 1.00 0.00 H new ATOM 0 HB VAL A 34 5.952 6.238 5.922 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.213 7.742 5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.646 6.468 3.908 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.133 6.347 4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.364 7.341 7.496 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.328 5.895 7.440 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.965 5.791 8.129 1.00 0.00 H new ATOM 561 N LYS A 35 2.650 4.013 4.953 1.00 0.00 N ATOM 562 CA LYS A 35 1.289 3.403 5.055 1.00 0.00 C ATOM 563 C LYS A 35 1.275 2.249 4.073 1.00 0.00 C ATOM 564 O LYS A 35 1.840 2.340 3.004 1.00 0.00 O ATOM 565 CB LYS A 35 0.158 4.343 4.638 1.00 0.00 C ATOM 566 CG LYS A 35 -0.230 5.324 5.755 1.00 0.00 C ATOM 567 CD LYS A 35 0.868 6.354 5.958 1.00 0.00 C ATOM 568 CE LYS A 35 0.456 7.332 7.061 1.00 0.00 C ATOM 569 NZ LYS A 35 -0.779 8.065 6.664 1.00 0.00 N ATOM 0 H LYS A 35 2.814 4.607 4.140 1.00 0.00 H new ATOM 0 HA LYS A 35 1.119 3.128 6.096 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.463 4.904 3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.715 3.754 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.164 5.824 5.500 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.403 4.779 6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.801 5.858 6.227 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.051 6.894 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.283 6.791 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.263 8.040 7.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.871 8.927 7.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.721 8.324 5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.608 7.456 6.817 1.00 0.00 H new ATOM 583 N ARG A 36 0.624 1.195 4.467 1.00 0.00 N ATOM 584 CA ARG A 36 0.533 -0.018 3.605 1.00 0.00 C ATOM 585 C ARG A 36 -0.761 -0.745 3.974 1.00 0.00 C ATOM 586 O ARG A 36 -1.079 -0.860 5.141 1.00 0.00 O ATOM 587 CB ARG A 36 1.741 -0.931 3.879 1.00 0.00 C ATOM 588 CG ARG A 36 3.051 -0.342 3.342 1.00 0.00 C ATOM 589 CD ARG A 36 4.210 -1.215 3.813 1.00 0.00 C ATOM 590 NE ARG A 36 5.434 -0.783 3.077 1.00 0.00 N ATOM 591 CZ ARG A 36 6.498 -1.541 3.069 1.00 0.00 C ATOM 592 NH1 ARG A 36 6.483 -2.678 3.708 1.00 0.00 N ATOM 593 NH2 ARG A 36 7.552 -1.134 2.417 1.00 0.00 N ATOM 0 H ARG A 36 0.143 1.119 5.363 1.00 0.00 H new ATOM 0 HA ARG A 36 0.533 0.252 2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.833 -1.096 4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.569 -1.905 3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.028 -0.300 2.253 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.179 0.680 3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.354 -1.111 4.888 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.999 -2.267 3.620 1.00 0.00 H new ATOM 0 HE ARG A 36 5.440 0.107 2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.644 -2.970 4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.310 -3.275 3.706 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.535 -0.240 1.927 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.394 -1.710 2.398 1.00 0.00 H new ATOM 607 N GLY A 37 -1.491 -1.223 3.004 1.00 0.00 N ATOM 608 CA GLY A 37 -2.751 -1.930 3.382 1.00 0.00 C ATOM 609 C GLY A 37 -3.504 -2.502 2.182 1.00 0.00 C ATOM 610 O GLY A 37 -3.029 -2.466 1.064 1.00 0.00 O ATOM 0 H GLY A 37 -1.285 -1.161 2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.513 -2.739 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.403 -1.238 3.915 1.00 0.00 H new ATOM 614 N CYS A 38 -4.670 -3.018 2.474 1.00 0.00 N ATOM 615 CA CYS A 38 -5.533 -3.619 1.414 1.00 0.00 C ATOM 616 C CYS A 38 -6.640 -2.687 0.929 1.00 0.00 C ATOM 617 O CYS A 38 -7.380 -2.121 1.709 1.00 0.00 O ATOM 618 CB CYS A 38 -6.180 -4.872 1.941 1.00 0.00 C ATOM 619 SG CYS A 38 -5.168 -6.364 2.066 1.00 0.00 S ATOM 0 H CYS A 38 -5.065 -3.049 3.414 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.876 -3.825 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.574 -4.652 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.034 -5.100 1.303 1.00 0.00 H new ATOM 624 N ILE A 39 -6.707 -2.564 -0.368 1.00 0.00 N ATOM 625 CA ILE A 39 -7.726 -1.696 -1.019 1.00 0.00 C ATOM 626 C ILE A 39 -8.392 -2.388 -2.227 1.00 0.00 C ATOM 627 O ILE A 39 -8.496 -3.596 -2.327 1.00 0.00 O ATOM 628 CB ILE A 39 -7.008 -0.412 -1.453 1.00 0.00 C ATOM 629 CG1 ILE A 39 -5.851 -0.856 -2.355 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.478 0.259 -0.242 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.222 0.355 -3.034 1.00 0.00 C ATOM 0 H ILE A 39 -6.082 -3.041 -1.018 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.531 -1.479 -0.317 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.668 0.279 -1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.101 -1.382 -1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.214 -1.557 -3.107 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.963 1.176 -0.530 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.302 0.501 0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.779 -0.406 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.401 0.029 -3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.972 0.863 -3.639 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.842 1.040 -2.276 1.00 0.00 H new ATOM 643 N ASP A 40 -8.804 -1.520 -3.105 1.00 0.00 N ATOM 644 CA ASP A 40 -9.487 -1.813 -4.378 1.00 0.00 C ATOM 645 C ASP A 40 -8.579 -1.126 -5.385 1.00 0.00 C ATOM 646 O ASP A 40 -7.993 -1.767 -6.230 1.00 0.00 O ATOM 647 CB ASP A 40 -10.892 -1.202 -4.296 1.00 0.00 C ATOM 648 CG ASP A 40 -10.889 0.226 -3.744 1.00 0.00 C ATOM 649 OD1 ASP A 40 -10.653 0.360 -2.554 1.00 0.00 O ATOM 650 OD2 ASP A 40 -11.128 1.107 -4.552 1.00 0.00 O ATOM 0 H ASP A 40 -8.674 -0.518 -2.963 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.632 -2.863 -4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.341 -1.201 -5.289 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.519 -1.830 -3.663 1.00 0.00 H new ATOM 655 N VAL A 41 -8.485 0.169 -5.281 1.00 0.00 N ATOM 656 CA VAL A 41 -7.601 0.895 -6.224 1.00 0.00 C ATOM 657 C VAL A 41 -7.081 2.141 -5.520 1.00 0.00 C ATOM 658 O VAL A 41 -7.664 2.633 -4.573 1.00 0.00 O ATOM 659 CB VAL A 41 -8.366 1.284 -7.497 1.00 0.00 C ATOM 660 CG1 VAL A 41 -9.288 2.486 -7.251 1.00 0.00 C ATOM 661 CG2 VAL A 41 -7.300 1.635 -8.552 1.00 0.00 C ATOM 0 H VAL A 41 -8.974 0.745 -4.596 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.771 0.254 -6.521 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.004 0.464 -7.827 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.815 2.735 -8.172 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.012 2.236 -6.475 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.693 3.341 -6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.790 1.921 -9.483 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.692 2.465 -8.192 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.663 0.768 -8.728 1.00 0.00 H new ATOM 671 N CYS A 42 -5.979 2.607 -6.024 1.00 0.00 N ATOM 672 CA CYS A 42 -5.313 3.810 -5.466 1.00 0.00 C ATOM 673 C CYS A 42 -6.142 5.101 -5.531 1.00 0.00 C ATOM 674 O CYS A 42 -6.561 5.497 -6.600 1.00 0.00 O ATOM 675 CB CYS A 42 -4.034 4.014 -6.232 1.00 0.00 C ATOM 676 SG CYS A 42 -2.550 4.088 -5.215 1.00 0.00 S ATOM 0 H CYS A 42 -5.498 2.192 -6.822 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.154 3.620 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.924 3.203 -6.952 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.113 4.939 -6.804 1.00 0.00 H new ATOM 681 N PRO A 43 -6.369 5.732 -4.404 1.00 0.00 N ATOM 682 CA PRO A 43 -7.147 6.991 -4.354 1.00 0.00 C ATOM 683 C PRO A 43 -6.250 8.131 -4.869 1.00 0.00 C ATOM 684 O PRO A 43 -5.201 7.883 -5.431 1.00 0.00 O ATOM 685 CB PRO A 43 -7.546 7.100 -2.888 1.00 0.00 C ATOM 686 CG PRO A 43 -6.331 6.489 -2.163 1.00 0.00 C ATOM 687 CD PRO A 43 -5.915 5.300 -3.054 1.00 0.00 C ATOM 0 HA PRO A 43 -8.038 7.031 -4.980 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.718 8.134 -2.590 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.463 6.551 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.522 7.213 -2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.592 6.160 -1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.839 5.128 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.395 4.372 -2.742 1.00 0.00 H new ATOM 695 N LYS A 44 -6.666 9.352 -4.673 1.00 0.00 N ATOM 696 CA LYS A 44 -5.836 10.497 -5.158 1.00 0.00 C ATOM 697 C LYS A 44 -4.506 10.660 -4.407 1.00 0.00 C ATOM 698 O LYS A 44 -4.480 11.099 -3.276 1.00 0.00 O ATOM 699 CB LYS A 44 -6.662 11.779 -5.022 1.00 0.00 C ATOM 700 CG LYS A 44 -5.850 12.965 -5.577 1.00 0.00 C ATOM 701 CD LYS A 44 -6.647 14.271 -5.420 1.00 0.00 C ATOM 702 CE LYS A 44 -7.916 14.231 -6.283 1.00 0.00 C ATOM 703 NZ LYS A 44 -8.627 15.537 -6.185 1.00 0.00 N ATOM 0 H LYS A 44 -7.535 9.608 -4.204 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.573 10.293 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.602 11.680 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.915 11.954 -3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.900 13.044 -5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -5.617 12.796 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.916 14.417 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.028 15.119 -5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.656 14.024 -7.321 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.569 13.424 -5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.487 15.509 -6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.888 15.717 -5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.003 16.298 -6.522 1.00 0.00 H new ATOM 717 N SER A 45 -3.434 10.302 -5.064 1.00 0.00 N ATOM 718 CA SER A 45 -2.094 10.427 -4.419 1.00 0.00 C ATOM 719 C SER A 45 -1.775 11.897 -4.164 1.00 0.00 C ATOM 720 O SER A 45 -1.944 12.732 -5.029 1.00 0.00 O ATOM 721 CB SER A 45 -1.041 9.820 -5.338 1.00 0.00 C ATOM 722 OG SER A 45 -1.415 8.453 -5.409 1.00 0.00 O ATOM 0 H SER A 45 -3.428 9.931 -6.014 1.00 0.00 H new ATOM 0 HA SER A 45 -2.096 9.898 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.047 10.290 -6.322 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.036 9.941 -4.933 1.00 0.00 H new ATOM 0 HG SER A 45 -1.927 8.212 -4.609 1.00 0.00 H new ATOM 728 N SER A 46 -1.317 12.174 -2.974 1.00 0.00 N ATOM 729 CA SER A 46 -0.978 13.581 -2.625 1.00 0.00 C ATOM 730 C SER A 46 0.456 13.926 -3.024 1.00 0.00 C ATOM 731 O SER A 46 1.291 13.061 -3.191 1.00 0.00 O ATOM 732 CB SER A 46 -1.155 13.763 -1.122 1.00 0.00 C ATOM 733 OG SER A 46 -0.296 12.780 -0.569 1.00 0.00 O ATOM 0 H SER A 46 -1.164 11.491 -2.232 1.00 0.00 H new ATOM 0 HA SER A 46 -1.642 14.250 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.875 14.767 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.190 13.609 -0.818 1.00 0.00 H new ATOM 0 HG SER A 46 0.076 12.229 -1.289 1.00 0.00 H new ATOM 739 N LEU A 47 0.716 15.193 -3.174 1.00 0.00 N ATOM 740 CA LEU A 47 2.095 15.600 -3.561 1.00 0.00 C ATOM 741 C LEU A 47 3.045 15.212 -2.430 1.00 0.00 C ATOM 742 O LEU A 47 4.190 14.872 -2.653 1.00 0.00 O ATOM 743 CB LEU A 47 2.111 17.117 -3.786 1.00 0.00 C ATOM 744 CG LEU A 47 3.534 17.616 -4.113 1.00 0.00 C ATOM 745 CD1 LEU A 47 4.051 16.968 -5.405 1.00 0.00 C ATOM 746 CD2 LEU A 47 3.475 19.130 -4.324 1.00 0.00 C ATOM 0 H LEU A 47 0.048 15.953 -3.048 1.00 0.00 H new ATOM 0 HA LEU A 47 2.411 15.104 -4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.436 17.374 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.741 17.624 -2.895 1.00 0.00 H new ATOM 0 HG LEU A 47 4.202 17.355 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.056 17.333 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.076 15.885 -5.284 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.389 17.225 -6.231 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.472 19.504 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.801 19.356 -5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.110 19.610 -3.416 1.00 0.00 H new ATOM 758 N LEU A 48 2.525 15.279 -1.236 1.00 0.00 N ATOM 759 CA LEU A 48 3.342 14.928 -0.044 1.00 0.00 C ATOM 760 C LEU A 48 3.446 13.410 0.136 1.00 0.00 C ATOM 761 O LEU A 48 4.362 12.936 0.776 1.00 0.00 O ATOM 762 CB LEU A 48 2.682 15.594 1.167 1.00 0.00 C ATOM 763 CG LEU A 48 3.386 15.225 2.488 1.00 0.00 C ATOM 764 CD1 LEU A 48 4.842 15.708 2.469 1.00 0.00 C ATOM 765 CD2 LEU A 48 2.659 15.932 3.632 1.00 0.00 C ATOM 0 H LEU A 48 1.566 15.563 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 48 4.364 15.286 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.698 16.676 1.038 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.635 15.295 1.219 1.00 0.00 H new ATOM 0 HG LEU A 48 3.368 14.143 2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.326 15.440 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.371 15.237 1.641 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.865 16.791 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.141 15.684 4.578 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.697 17.010 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.619 15.606 3.659 1.00 0.00 H new ATOM 777 N ILE A 49 2.519 12.675 -0.424 1.00 0.00 N ATOM 778 CA ILE A 49 2.584 11.188 -0.276 1.00 0.00 C ATOM 779 C ILE A 49 2.094 10.527 -1.568 1.00 0.00 C ATOM 780 O ILE A 49 1.011 10.795 -2.048 1.00 0.00 O ATOM 781 CB ILE A 49 1.682 10.647 0.839 1.00 0.00 C ATOM 782 CG1 ILE A 49 1.887 11.364 2.183 1.00 0.00 C ATOM 783 CG2 ILE A 49 2.127 9.200 1.034 1.00 0.00 C ATOM 784 CD1 ILE A 49 0.974 12.590 2.265 1.00 0.00 C ATOM 0 H ILE A 49 1.733 13.031 -0.968 1.00 0.00 H new ATOM 0 HA ILE A 49 3.623 10.959 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 49 0.638 10.779 0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.670 10.682 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 49 2.929 11.668 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.528 8.738 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.992 8.649 0.103 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.179 9.178 1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.125 13.093 3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.212 13.276 1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.066 12.275 2.181 1.00 0.00 H new ATOM 796 N LYS A 50 2.918 9.656 -2.080 1.00 0.00 N ATOM 797 CA LYS A 50 2.572 8.939 -3.345 1.00 0.00 C ATOM 798 C LYS A 50 2.039 7.565 -2.993 1.00 0.00 C ATOM 799 O LYS A 50 2.661 6.848 -2.239 1.00 0.00 O ATOM 800 CB LYS A 50 3.825 8.806 -4.207 1.00 0.00 C ATOM 801 CG LYS A 50 3.514 8.059 -5.523 1.00 0.00 C ATOM 802 CD LYS A 50 2.675 8.928 -6.484 1.00 0.00 C ATOM 803 CE LYS A 50 3.586 9.823 -7.354 1.00 0.00 C ATOM 804 NZ LYS A 50 4.435 10.724 -6.524 1.00 0.00 N ATOM 0 H LYS A 50 3.821 9.407 -1.677 1.00 0.00 H new ATOM 0 HA LYS A 50 1.816 9.494 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.223 9.796 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.596 8.270 -3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.447 7.774 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.976 7.138 -5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.069 8.288 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.987 9.550 -5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.223 9.196 -7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.972 10.421 -8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.943 11.389 -7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.834 11.256 -5.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.122 10.157 -5.987 1.00 0.00 H new ATOM 818 N TYR A 51 0.910 7.229 -3.551 1.00 0.00 N ATOM 819 CA TYR A 51 0.319 5.894 -3.250 1.00 0.00 C ATOM 820 C TYR A 51 0.768 4.857 -4.285 1.00 0.00 C ATOM 821 O TYR A 51 0.402 4.931 -5.440 1.00 0.00 O ATOM 822 CB TYR A 51 -1.203 6.027 -3.261 1.00 0.00 C ATOM 823 CG TYR A 51 -1.686 7.188 -2.373 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.890 7.787 -1.412 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.972 7.655 -2.547 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.374 8.826 -0.648 1.00 0.00 C ATOM 827 CE2 TYR A 51 -3.453 8.698 -1.779 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.658 9.290 -0.826 1.00 0.00 C ATOM 829 OH TYR A 51 -3.135 10.334 -0.062 1.00 0.00 O ATOM 0 H TYR A 51 0.376 7.812 -4.195 1.00 0.00 H new ATOM 0 HA TYR A 51 0.658 5.555 -2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.546 6.186 -4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.651 5.095 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.120 7.436 -1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.610 7.201 -3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.740 9.281 0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.462 9.051 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.059 10.533 -0.320 1.00 0.00 H new ATOM 839 N MET A 52 1.555 3.915 -3.837 1.00 0.00 N ATOM 840 CA MET A 52 2.054 2.850 -4.761 1.00 0.00 C ATOM 841 C MET A 52 1.122 1.636 -4.686 1.00 0.00 C ATOM 842 O MET A 52 1.341 0.723 -3.917 1.00 0.00 O ATOM 843 CB MET A 52 3.473 2.454 -4.338 1.00 0.00 C ATOM 844 CG MET A 52 4.063 1.479 -5.363 1.00 0.00 C ATOM 845 SD MET A 52 5.739 0.874 -5.049 1.00 0.00 S ATOM 846 CE MET A 52 6.630 2.229 -5.855 1.00 0.00 C ATOM 0 H MET A 52 1.875 3.835 -2.872 1.00 0.00 H new ATOM 0 HA MET A 52 2.071 3.218 -5.787 1.00 0.00 H new ATOM 0 HB2 MET A 52 4.101 3.341 -4.262 1.00 0.00 H new ATOM 0 HB3 MET A 52 3.453 1.992 -3.351 1.00 0.00 H new ATOM 0 HG2 MET A 52 3.399 0.617 -5.432 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.056 1.966 -6.338 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.703 2.055 -5.778 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.345 2.278 -6.906 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.379 3.171 -5.367 1.00 0.00 H new ATOM 856 N CYS A 53 0.101 1.667 -5.500 1.00 0.00 N ATOM 857 CA CYS A 53 -0.885 0.548 -5.526 1.00 0.00 C ATOM 858 C CYS A 53 -0.571 -0.498 -6.591 1.00 0.00 C ATOM 859 O CYS A 53 0.061 -0.214 -7.588 1.00 0.00 O ATOM 860 CB CYS A 53 -2.253 1.174 -5.753 1.00 0.00 C ATOM 861 SG CYS A 53 -2.778 2.257 -4.404 1.00 0.00 S ATOM 0 H CYS A 53 -0.094 2.426 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.848 0.006 -4.581 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.234 1.745 -6.681 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.990 0.382 -5.881 1.00 0.00 H new ATOM 866 N CYS A 54 -1.032 -1.693 -6.337 1.00 0.00 N ATOM 867 CA CYS A 54 -0.792 -2.803 -7.303 1.00 0.00 C ATOM 868 C CYS A 54 -1.884 -3.842 -7.096 1.00 0.00 C ATOM 869 O CYS A 54 -2.759 -3.682 -6.269 1.00 0.00 O ATOM 870 CB CYS A 54 0.510 -3.528 -7.046 1.00 0.00 C ATOM 871 SG CYS A 54 0.351 -4.907 -5.883 1.00 0.00 S ATOM 0 H CYS A 54 -1.563 -1.948 -5.504 1.00 0.00 H new ATOM 0 HA CYS A 54 -0.773 -2.366 -8.301 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.900 -3.904 -7.992 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.241 -2.819 -6.659 1.00 0.00 H new ATOM 876 N ASN A 55 -1.777 -4.887 -7.869 1.00 0.00 N ATOM 877 CA ASN A 55 -2.763 -5.993 -7.783 1.00 0.00 C ATOM 878 C ASN A 55 -2.056 -7.229 -7.242 1.00 0.00 C ATOM 879 O ASN A 55 -2.701 -8.167 -6.827 1.00 0.00 O ATOM 880 CB ASN A 55 -3.317 -6.308 -9.162 1.00 0.00 C ATOM 881 CG ASN A 55 -2.169 -6.810 -10.039 1.00 0.00 C ATOM 882 OD1 ASN A 55 -1.251 -5.968 -10.430 1.00 0.00 O flip ATOM 883 ND2 ASN A 55 -2.095 -7.975 -10.376 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.041 -5.020 -8.562 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.583 -5.699 -7.128 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.100 -7.063 -9.093 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.769 -5.419 -9.601 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.808 -8.639 -10.075 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.320 -8.289 -10.960 1.00 0.00 H new ATOM 890 N THR A 56 -0.749 -7.203 -7.257 1.00 0.00 N ATOM 891 CA THR A 56 -0.001 -8.381 -6.743 1.00 0.00 C ATOM 892 C THR A 56 0.347 -8.460 -5.279 1.00 0.00 C ATOM 893 O THR A 56 0.764 -7.536 -4.602 1.00 0.00 O ATOM 894 CB THR A 56 1.278 -8.523 -7.514 1.00 0.00 C ATOM 895 OG1 THR A 56 1.631 -7.209 -7.919 1.00 0.00 O ATOM 896 CG2 THR A 56 0.915 -9.304 -8.733 1.00 0.00 C ATOM 0 H THR A 56 -0.178 -6.430 -7.597 1.00 0.00 H new ATOM 0 HA THR A 56 -0.724 -9.185 -6.882 1.00 0.00 H new ATOM 0 HB THR A 56 2.085 -8.996 -6.954 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.467 -7.238 -8.430 1.00 0.00 H new ATOM 0 HG21 THR A 56 1.802 -9.449 -9.350 1.00 0.00 H new ATOM 0 HG22 THR A 56 0.515 -10.274 -8.438 1.00 0.00 H new ATOM 0 HG23 THR A 56 0.162 -8.760 -9.303 1.00 0.00 H new ATOM 904 N ASP A 57 0.150 -9.679 -4.877 1.00 0.00 N ATOM 905 CA ASP A 57 0.408 -10.042 -3.463 1.00 0.00 C ATOM 906 C ASP A 57 1.808 -9.583 -3.113 1.00 0.00 C ATOM 907 O ASP A 57 2.689 -9.600 -3.950 1.00 0.00 O ATOM 908 CB ASP A 57 0.384 -11.545 -3.226 1.00 0.00 C ATOM 909 CG ASP A 57 -0.643 -12.270 -4.090 1.00 0.00 C ATOM 910 OD1 ASP A 57 -0.402 -12.387 -5.280 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.619 -12.675 -3.484 1.00 0.00 O ATOM 0 H ASP A 57 -0.180 -10.442 -5.469 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.372 -9.575 -2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 57 1.374 -11.955 -3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.167 -11.738 -2.175 1.00 0.00 H new ATOM 916 N LYS A 58 1.931 -9.197 -1.875 1.00 0.00 N ATOM 917 CA LYS A 58 3.217 -8.703 -1.283 1.00 0.00 C ATOM 918 C LYS A 58 3.838 -7.419 -1.791 1.00 0.00 C ATOM 919 O LYS A 58 4.633 -6.795 -1.118 1.00 0.00 O ATOM 920 CB LYS A 58 4.235 -9.742 -1.459 1.00 0.00 C ATOM 921 CG LYS A 58 3.692 -11.064 -0.894 1.00 0.00 C ATOM 922 CD LYS A 58 4.698 -12.194 -1.150 1.00 0.00 C ATOM 923 CE LYS A 58 4.834 -12.432 -2.659 1.00 0.00 C ATOM 924 NZ LYS A 58 5.749 -13.583 -2.902 1.00 0.00 N ATOM 0 H LYS A 58 1.155 -9.203 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 58 2.919 -8.474 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.481 -9.855 -2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.155 -9.461 -0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.509 -10.964 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.736 -11.304 -1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.667 -11.935 -0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.367 -13.108 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.856 -12.633 -3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.222 -11.537 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.841 -13.744 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.685 -13.374 -2.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.361 -14.436 -2.451 1.00 0.00 H new ATOM 938 N CYS A 59 3.447 -7.090 -2.972 1.00 0.00 N ATOM 939 CA CYS A 59 3.965 -5.851 -3.642 1.00 0.00 C ATOM 940 C CYS A 59 4.089 -4.609 -2.753 1.00 0.00 C ATOM 941 O CYS A 59 4.903 -3.754 -3.039 1.00 0.00 O ATOM 942 CB CYS A 59 3.080 -5.416 -4.789 1.00 0.00 C ATOM 943 SG CYS A 59 1.581 -4.510 -4.337 1.00 0.00 S ATOM 0 H CYS A 59 2.779 -7.626 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 59 4.959 -6.170 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.670 -4.791 -5.460 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.789 -6.302 -5.353 1.00 0.00 H new ATOM 948 N ASN A 60 3.313 -4.512 -1.706 1.00 0.00 N ATOM 949 CA ASN A 60 3.448 -3.291 -0.863 1.00 0.00 C ATOM 950 C ASN A 60 4.411 -3.497 0.300 1.00 0.00 C ATOM 951 O ASN A 60 4.227 -2.817 1.293 1.00 0.00 O ATOM 952 CB ASN A 60 2.052 -2.893 -0.340 1.00 0.00 C ATOM 953 CG ASN A 60 1.396 -3.972 0.512 1.00 0.00 C ATOM 954 OD1 ASN A 60 1.711 -5.139 0.424 1.00 0.00 O ATOM 955 ND2 ASN A 60 0.469 -3.612 1.357 1.00 0.00 N ATOM 956 OXT ASN A 60 5.287 -4.328 0.133 1.00 0.00 O ATOM 0 H ASN A 60 2.618 -5.196 -1.407 1.00 0.00 H new ATOM 0 HA ASN A 60 3.864 -2.493 -1.477 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.139 -1.979 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.405 -2.666 -1.188 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.012 -4.312 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.202 -2.631 1.433 1.00 0.00 H new