USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 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 92 LYS NZ :NH3+ -136:sc= 0.162 (180deg=0) USER MOD Set 1.2: A 93 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 71 CYS SG : rot 131:sc= 3.7 USER MOD Set 2.2: A 73 THR OG1 : rot 90:sc= 2.33 USER MOD Set 2.3: A 74 CYS SG : rot -50:sc= 1.11 USER MOD Set 2.4: A 76 ASN : amide:sc= 0.966 K(o=12,f=7.9) USER MOD Set 2.5: A 78 ASN : amide:sc= 1.32 K(o=12,f=5.9!) USER MOD Set 2.6: A 85 CYS SG : rot -176:sc= 3.71 USER MOD Set 2.7: A 86 ASN : amide:sc= 0.734 K(o=12,f=10) USER MOD Set 2.8: A 88 CYS SG : rot 126:sc= -2.68! USER MOD Set 2.9: A 90 THR OG1 : rot 162:sc= 1.2 USER MOD Single : A 70 GLN : amide:sc= 0.445 K(o=0.44,f=-0.13) USER MOD Single : A 72 LYS NZ :NH3+ -176:sc= 0.3 (180deg=0.285) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.151 USER MOD Single : A 87 MET CE :methyl 174:sc= 0 (180deg=-0.0418) USER MOD Single : A 89 ASN : amide:sc= 0.916 K(o=0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.912 0.535 -0.678 1.00 0.00 N ATOM 57 CA ASP A 68 -7.664 0.738 0.036 1.00 0.00 C ATOM 58 C ASP A 68 -6.847 -0.540 0.004 1.00 0.00 C ATOM 59 O ASP A 68 -7.396 -1.638 -0.140 1.00 0.00 O ATOM 60 CB ASP A 68 -7.934 1.147 1.489 1.00 0.00 C ATOM 61 CG ASP A 68 -8.610 0.049 2.291 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.808 -0.226 2.043 1.00 0.00 O ATOM 63 OD2 ASP A 68 -7.957 -0.537 3.177 1.00 0.00 O ATOM 0 HA ASP A 68 -7.108 1.539 -0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.992 1.414 1.968 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -8.561 2.038 1.501 1.00 0.00 H new ATOM 68 N TRP A 69 -5.542 -0.399 0.135 1.00 0.00 N ATOM 69 CA TRP A 69 -4.655 -1.538 0.105 1.00 0.00 C ATOM 70 C TRP A 69 -3.786 -1.572 1.353 1.00 0.00 C ATOM 71 O TRP A 69 -3.795 -0.643 2.160 1.00 0.00 O ATOM 72 CB TRP A 69 -3.780 -1.498 -1.149 1.00 0.00 C ATOM 73 CG TRP A 69 -2.884 -0.296 -1.235 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.247 0.982 -1.548 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.467 -0.265 -1.015 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.148 1.802 -1.531 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.045 1.063 -1.207 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.517 -1.228 -0.674 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.286 1.448 -1.067 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.805 -0.844 -0.536 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.193 0.486 -0.734 1.00 0.00 C ATOM 0 H TRP A 69 -5.074 0.498 0.264 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.260 -2.444 0.081 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.166 -2.398 -1.179 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.423 -1.522 -2.029 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.253 1.301 -1.776 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.153 2.803 -1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.809 -2.256 -0.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.589 2.474 -1.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.548 -1.581 -0.272 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.233 0.756 -0.621 1.00 0.00 H new ATOM 92 N GLN A 70 -3.023 -2.638 1.485 1.00 0.00 N ATOM 93 CA GLN A 70 -2.159 -2.830 2.620 1.00 0.00 C ATOM 94 C GLN A 70 -0.788 -3.205 2.104 1.00 0.00 C ATOM 95 O GLN A 70 -0.677 -3.999 1.168 1.00 0.00 O ATOM 96 CB GLN A 70 -2.706 -3.930 3.531 1.00 0.00 C ATOM 97 CG GLN A 70 -1.969 -4.050 4.853 1.00 0.00 C ATOM 98 CD GLN A 70 -1.632 -5.484 5.202 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.305 -6.108 6.019 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.589 -6.018 4.588 1.00 0.00 N ATOM 0 H GLN A 70 -2.988 -3.395 0.803 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.103 -1.913 3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.760 -3.735 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.652 -4.884 3.007 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.050 -3.465 4.807 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.581 -3.621 5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.056 -5.467 3.916 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.318 -6.981 4.787 1.00 0.00 H new ATOM 109 N CYS A 71 0.239 -2.621 2.696 1.00 0.00 N ATOM 110 CA CYS A 71 1.600 -2.814 2.245 1.00 0.00 C ATOM 111 C CYS A 71 1.971 -4.282 2.177 1.00 0.00 C ATOM 112 O CYS A 71 1.405 -5.123 2.877 1.00 0.00 O ATOM 113 CB CYS A 71 2.546 -2.089 3.182 1.00 0.00 C ATOM 114 SG CYS A 71 4.272 -1.984 2.603 1.00 0.00 S ATOM 0 H CYS A 71 0.150 -2.001 3.501 1.00 0.00 H new ATOM 0 HA CYS A 71 1.682 -2.407 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.170 -1.079 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.533 -2.592 4.149 1.00 0.00 H new ATOM 0 HG CYS A 71 4.688 -0.756 2.698 1.00 0.00 H new ATOM 119 N LYS A 72 2.933 -4.568 1.330 1.00 0.00 N ATOM 120 CA LYS A 72 3.441 -5.909 1.167 1.00 0.00 C ATOM 121 C LYS A 72 4.725 -6.054 1.972 1.00 0.00 C ATOM 122 O LYS A 72 5.436 -7.055 1.869 1.00 0.00 O ATOM 123 CB LYS A 72 3.678 -6.184 -0.319 1.00 0.00 C ATOM 124 CG LYS A 72 2.765 -7.259 -0.894 1.00 0.00 C ATOM 125 CD LYS A 72 1.682 -6.671 -1.788 1.00 0.00 C ATOM 126 CE LYS A 72 0.714 -5.794 -1.004 1.00 0.00 C ATOM 127 NZ LYS A 72 -0.022 -6.561 0.041 1.00 0.00 N ATOM 0 H LYS A 72 3.386 -3.875 0.734 1.00 0.00 H new ATOM 0 HA LYS A 72 2.720 -6.639 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.534 -5.260 -0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.716 -6.485 -0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 72 3.360 -7.971 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 72 2.300 -7.814 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 72 2.145 -6.083 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.131 -7.478 -2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 72 1.264 -4.979 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -0.001 -5.341 -1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -0.717 -5.940 0.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.514 -7.364 -0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 0.651 -6.915 0.750 1.00 0.00 H new ATOM 141 N THR A 73 5.008 -5.036 2.782 1.00 0.00 N ATOM 142 CA THR A 73 6.210 -5.012 3.595 1.00 0.00 C ATOM 143 C THR A 73 5.900 -4.708 5.065 1.00 0.00 C ATOM 144 O THR A 73 6.013 -5.592 5.916 1.00 0.00 O ATOM 145 CB THR A 73 7.210 -3.979 3.055 1.00 0.00 C ATOM 146 OG1 THR A 73 6.714 -3.421 1.829 1.00 0.00 O ATOM 147 CG2 THR A 73 8.568 -4.618 2.815 1.00 0.00 C ATOM 0 H THR A 73 4.413 -4.214 2.889 1.00 0.00 H new ATOM 0 HA THR A 73 6.652 -6.007 3.540 1.00 0.00 H new ATOM 0 HB THR A 73 7.326 -3.188 3.796 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.166 -2.633 2.026 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.261 -3.868 2.433 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.951 -5.021 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.468 -5.424 2.088 1.00 0.00 H new ATOM 155 N CYS A 74 5.484 -3.473 5.364 1.00 0.00 N ATOM 156 CA CYS A 74 5.248 -3.069 6.751 1.00 0.00 C ATOM 157 C CYS A 74 3.884 -3.532 7.237 1.00 0.00 C ATOM 158 O CYS A 74 3.578 -3.450 8.429 1.00 0.00 O ATOM 159 CB CYS A 74 5.376 -1.546 6.925 1.00 0.00 C ATOM 160 SG CYS A 74 4.254 -0.542 5.893 1.00 0.00 S ATOM 0 H CYS A 74 5.306 -2.745 4.672 1.00 0.00 H new ATOM 0 HA CYS A 74 6.016 -3.551 7.356 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.196 -1.301 7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.403 -1.257 6.702 1.00 0.00 H new ATOM 0 HG CYS A 74 4.339 -0.930 4.655 1.00 0.00 H new ATOM 165 N SER A 75 3.076 -4.014 6.297 1.00 0.00 N ATOM 166 CA SER A 75 1.729 -4.493 6.586 1.00 0.00 C ATOM 167 C SER A 75 0.856 -3.372 7.151 1.00 0.00 C ATOM 168 O SER A 75 -0.103 -3.619 7.882 1.00 0.00 O ATOM 169 CB SER A 75 1.775 -5.682 7.553 1.00 0.00 C ATOM 170 OG SER A 75 2.941 -6.468 7.341 1.00 0.00 O ATOM 0 H SER A 75 3.337 -4.083 5.313 1.00 0.00 H new ATOM 0 HA SER A 75 1.282 -4.827 5.650 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.758 -5.320 8.581 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.887 -6.299 7.418 1.00 0.00 H new ATOM 0 HG SER A 75 2.948 -7.219 7.971 1.00 0.00 H new ATOM 176 N ASN A 76 1.205 -2.137 6.822 1.00 0.00 N ATOM 177 CA ASN A 76 0.432 -0.985 7.262 1.00 0.00 C ATOM 178 C ASN A 76 -0.465 -0.491 6.131 1.00 0.00 C ATOM 179 O ASN A 76 -0.165 -0.697 4.949 1.00 0.00 O ATOM 180 CB ASN A 76 1.369 0.130 7.776 1.00 0.00 C ATOM 181 CG ASN A 76 1.298 1.416 6.964 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.460 2.282 7.215 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.191 1.551 6.001 1.00 0.00 N ATOM 0 H ASN A 76 2.019 -1.907 6.252 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.210 -1.282 8.092 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.119 0.352 8.813 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.395 -0.238 7.767 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.204 2.398 5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.868 0.809 5.826 1.00 0.00 H new ATOM 190 N VAL A 77 -1.582 0.119 6.497 1.00 0.00 N ATOM 191 CA VAL A 77 -2.502 0.673 5.520 1.00 0.00 C ATOM 192 C VAL A 77 -2.072 2.086 5.134 1.00 0.00 C ATOM 193 O VAL A 77 -2.159 3.022 5.935 1.00 0.00 O ATOM 194 CB VAL A 77 -3.953 0.684 6.049 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.910 1.241 5.006 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.375 -0.718 6.470 1.00 0.00 C ATOM 0 H VAL A 77 -1.872 0.242 7.467 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.474 0.035 4.637 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.992 1.336 6.922 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.925 1.237 5.404 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -4.622 2.262 4.756 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.870 0.623 4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.400 -0.694 6.840 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.315 -1.389 5.613 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -3.713 -1.076 7.258 1.00 0.00 H new ATOM 206 N ASN A 78 -1.593 2.225 3.905 1.00 0.00 N ATOM 207 CA ASN A 78 -1.101 3.506 3.404 1.00 0.00 C ATOM 208 C ASN A 78 -2.270 4.398 2.982 1.00 0.00 C ATOM 209 O ASN A 78 -3.274 4.488 3.691 1.00 0.00 O ATOM 210 CB ASN A 78 -0.144 3.279 2.228 1.00 0.00 C ATOM 211 CG ASN A 78 1.313 3.190 2.662 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.914 4.186 3.065 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.893 2.001 2.580 1.00 0.00 N ATOM 0 H ASN A 78 -1.534 1.462 3.231 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.557 4.010 4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.421 2.360 1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.256 4.093 1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.869 1.889 2.856 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.364 1.198 2.241 1.00 0.00 H new ATOM 220 N TRP A 79 -2.153 5.050 1.833 1.00 0.00 N ATOM 221 CA TRP A 79 -3.224 5.867 1.325 1.00 0.00 C ATOM 222 C TRP A 79 -4.104 4.972 0.480 1.00 0.00 C ATOM 223 O TRP A 79 -3.597 4.029 -0.132 1.00 0.00 O ATOM 224 CB TRP A 79 -2.646 7.027 0.506 1.00 0.00 C ATOM 225 CG TRP A 79 -3.666 7.904 -0.154 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.767 8.460 0.422 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.669 8.335 -1.519 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.464 9.199 -0.500 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.807 9.142 -1.700 1.00 0.00 C ATOM 230 CE3 TRP A 79 -2.820 8.117 -2.606 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.117 9.730 -2.923 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -3.127 8.699 -3.821 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.267 9.498 -3.970 1.00 0.00 C ATOM 0 H TRP A 79 -1.323 5.023 1.241 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.812 6.306 2.131 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.028 7.642 1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -1.989 6.618 -0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.051 8.337 1.457 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.330 9.708 -0.321 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -1.938 7.503 -2.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.996 10.346 -3.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -2.478 8.535 -4.668 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.480 9.941 -4.932 1.00 0.00 H new ATOM 244 N ALA A 80 -5.403 5.257 0.471 1.00 0.00 N ATOM 245 CA ALA A 80 -6.405 4.444 -0.222 1.00 0.00 C ATOM 246 C ALA A 80 -5.909 3.907 -1.566 1.00 0.00 C ATOM 247 O ALA A 80 -6.203 2.772 -1.939 1.00 0.00 O ATOM 248 CB ALA A 80 -7.673 5.258 -0.423 1.00 0.00 C ATOM 0 H ALA A 80 -5.797 6.067 0.949 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.609 3.578 0.408 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.417 4.651 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.065 5.566 0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.448 6.141 -1.021 1.00 0.00 H new ATOM 254 N ARG A 81 -5.139 4.714 -2.276 1.00 0.00 N ATOM 255 CA ARG A 81 -4.685 4.350 -3.604 1.00 0.00 C ATOM 256 C ARG A 81 -3.241 4.782 -3.838 1.00 0.00 C ATOM 257 O ARG A 81 -2.886 5.179 -4.947 1.00 0.00 O ATOM 258 CB ARG A 81 -5.581 5.020 -4.630 1.00 0.00 C ATOM 259 CG ARG A 81 -5.951 6.424 -4.205 1.00 0.00 C ATOM 260 CD ARG A 81 -7.460 6.626 -4.218 1.00 0.00 C ATOM 261 NE ARG A 81 -7.818 8.043 -4.242 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.055 8.739 -5.355 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.093 8.131 -6.533 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.284 10.042 -5.284 1.00 0.00 N ATOM 0 H ARG A 81 -4.816 5.626 -1.953 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.733 3.265 -3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.073 5.052 -5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.486 4.429 -4.766 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.565 6.617 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.480 7.145 -4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.886 6.129 -5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.897 6.156 -3.337 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.891 8.531 -3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -7.940 7.124 -6.592 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -8.275 8.670 -7.380 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.279 10.512 -4.379 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -8.465 10.575 -6.135 1.00 0.00 H new ATOM 278 N ARG A 82 -2.417 4.742 -2.794 1.00 0.00 N ATOM 279 CA ARG A 82 -0.995 5.050 -2.946 1.00 0.00 C ATOM 280 C ARG A 82 -0.382 4.100 -3.973 1.00 0.00 C ATOM 281 O ARG A 82 -0.685 2.908 -3.968 1.00 0.00 O ATOM 282 CB ARG A 82 -0.260 4.922 -1.606 1.00 0.00 C ATOM 283 CG ARG A 82 0.098 6.254 -0.959 1.00 0.00 C ATOM 284 CD ARG A 82 1.495 6.224 -0.359 1.00 0.00 C ATOM 285 NE ARG A 82 2.222 7.478 -0.561 1.00 0.00 N ATOM 286 CZ ARG A 82 3.390 7.565 -1.203 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.931 6.485 -1.749 1.00 0.00 N ATOM 288 NH2 ARG A 82 4.008 8.735 -1.300 1.00 0.00 N ATOM 0 H ARG A 82 -2.703 4.503 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 82 -0.892 6.079 -3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.882 4.352 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.654 4.348 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 82 0.037 7.049 -1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.628 6.489 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.423 6.018 0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 82 2.060 5.405 -0.804 1.00 0.00 H new ATOM 0 HE ARG A 82 1.813 8.335 -0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.455 5.585 -1.679 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.823 6.554 -2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 82 3.591 9.568 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.900 8.802 -1.790 1.00 0.00 H new ATOM 302 N SER A 83 0.447 4.623 -4.865 1.00 0.00 N ATOM 303 CA SER A 83 1.064 3.800 -5.900 1.00 0.00 C ATOM 304 C SER A 83 2.118 2.884 -5.291 1.00 0.00 C ATOM 305 O SER A 83 2.395 1.801 -5.807 1.00 0.00 O ATOM 306 CB SER A 83 1.685 4.686 -6.981 1.00 0.00 C ATOM 307 OG SER A 83 1.420 6.057 -6.728 1.00 0.00 O ATOM 0 H SER A 83 0.708 5.609 -4.895 1.00 0.00 H new ATOM 0 HA SER A 83 0.293 3.181 -6.359 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.762 4.521 -7.018 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.286 4.409 -7.957 1.00 0.00 H new ATOM 0 HG SER A 83 1.828 6.604 -7.431 1.00 0.00 H new ATOM 313 N GLU A 84 2.701 3.340 -4.191 1.00 0.00 N ATOM 314 CA GLU A 84 3.677 2.565 -3.439 1.00 0.00 C ATOM 315 C GLU A 84 3.611 2.976 -1.970 1.00 0.00 C ATOM 316 O GLU A 84 2.966 3.971 -1.644 1.00 0.00 O ATOM 317 CB GLU A 84 5.099 2.770 -3.998 1.00 0.00 C ATOM 318 CG GLU A 84 5.193 3.791 -5.128 1.00 0.00 C ATOM 319 CD GLU A 84 5.909 5.068 -4.731 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.344 5.855 -3.945 1.00 0.00 O ATOM 321 OE2 GLU A 84 7.029 5.307 -5.231 1.00 0.00 O ATOM 0 H GLU A 84 2.510 4.260 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 84 3.440 1.505 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.753 3.085 -3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.476 1.813 -4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.713 3.340 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.187 4.038 -5.468 1.00 0.00 H new ATOM 328 N CYS A 85 4.242 2.207 -1.087 1.00 0.00 N ATOM 329 CA CYS A 85 4.246 2.523 0.338 1.00 0.00 C ATOM 330 C CYS A 85 4.940 3.855 0.596 1.00 0.00 C ATOM 331 O CYS A 85 5.800 4.284 -0.176 1.00 0.00 O ATOM 332 CB CYS A 85 4.943 1.414 1.139 1.00 0.00 C ATOM 333 SG CYS A 85 4.914 1.645 2.955 1.00 0.00 S ATOM 0 H CYS A 85 4.757 1.361 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 85 3.209 2.597 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.471 0.461 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.981 1.346 0.812 1.00 0.00 H new ATOM 0 HG CYS A 85 5.606 0.703 3.523 1.00 0.00 H new ATOM 338 N ASN A 86 4.560 4.503 1.684 1.00 0.00 N ATOM 339 CA ASN A 86 5.183 5.753 2.088 1.00 0.00 C ATOM 340 C ASN A 86 6.436 5.471 2.909 1.00 0.00 C ATOM 341 O ASN A 86 7.321 6.319 3.025 1.00 0.00 O ATOM 342 CB ASN A 86 4.192 6.615 2.889 1.00 0.00 C ATOM 343 CG ASN A 86 4.355 6.477 4.395 1.00 0.00 C ATOM 344 OD1 ASN A 86 5.068 7.254 5.033 1.00 0.00 O ATOM 345 ND2 ASN A 86 3.682 5.496 4.975 1.00 0.00 N ATOM 0 H ASN A 86 3.819 4.182 2.307 1.00 0.00 H new ATOM 0 HA ASN A 86 5.470 6.307 1.194 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.323 7.661 2.611 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.175 6.337 2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.743 5.363 5.984 1.00 0.00 H new ATOM 0 HD22 ASN A 86 3.102 4.873 4.413 1.00 0.00 H new ATOM 352 N MET A 87 6.514 4.269 3.460 1.00 0.00 N ATOM 353 CA MET A 87 7.613 3.910 4.343 1.00 0.00 C ATOM 354 C MET A 87 8.582 2.962 3.651 1.00 0.00 C ATOM 355 O MET A 87 9.773 3.250 3.547 1.00 0.00 O ATOM 356 CB MET A 87 7.077 3.279 5.627 1.00 0.00 C ATOM 357 CG MET A 87 7.495 4.021 6.882 1.00 0.00 C ATOM 358 SD MET A 87 8.488 3.005 7.994 1.00 0.00 S ATOM 359 CE MET A 87 10.014 2.863 7.062 1.00 0.00 C ATOM 0 H MET A 87 5.830 3.527 3.311 1.00 0.00 H new ATOM 0 HA MET A 87 8.155 4.821 4.598 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.989 3.245 5.579 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.426 2.248 5.690 1.00 0.00 H new ATOM 0 HG2 MET A 87 8.063 4.908 6.602 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.605 4.366 7.409 1.00 0.00 H new ATOM 0 HE1 MET A 87 10.763 2.352 7.667 1.00 0.00 H new ATOM 0 HE2 MET A 87 9.832 2.292 6.151 1.00 0.00 H new ATOM 0 HE3 MET A 87 10.375 3.858 6.801 1.00 0.00 H new ATOM 369 N CYS A 88 8.067 1.846 3.162 1.00 0.00 N ATOM 370 CA CYS A 88 8.898 0.856 2.491 1.00 0.00 C ATOM 371 C CYS A 88 9.102 1.233 1.034 1.00 0.00 C ATOM 372 O CYS A 88 10.043 0.774 0.383 1.00 0.00 O ATOM 373 CB CYS A 88 8.247 -0.519 2.582 1.00 0.00 C ATOM 374 SG CYS A 88 7.416 -0.837 4.165 1.00 0.00 S ATOM 0 H CYS A 88 7.078 1.602 3.216 1.00 0.00 H new ATOM 0 HA CYS A 88 9.869 0.827 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.521 -0.621 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.009 -1.282 2.423 1.00 0.00 H new ATOM 0 HG CYS A 88 6.186 -1.195 3.945 1.00 0.00 H new ATOM 379 N ASN A 89 8.185 2.052 0.539 1.00 0.00 N ATOM 380 CA ASN A 89 8.188 2.509 -0.847 1.00 0.00 C ATOM 381 C ASN A 89 7.951 1.349 -1.805 1.00 0.00 C ATOM 382 O ASN A 89 8.182 1.463 -3.008 1.00 0.00 O ATOM 383 CB ASN A 89 9.488 3.238 -1.195 1.00 0.00 C ATOM 384 CG ASN A 89 9.231 4.464 -2.044 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.442 5.593 -1.604 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.773 4.253 -3.265 1.00 0.00 N ATOM 0 H ASN A 89 7.411 2.422 1.091 1.00 0.00 H new ATOM 0 HA ASN A 89 7.368 3.219 -0.958 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.998 3.531 -0.277 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.155 2.560 -1.727 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.581 5.043 -3.881 1.00 0.00 H new ATOM 0 HD22 ASN A 89 8.611 3.300 -3.592 1.00 0.00 H new ATOM 393 N THR A 90 7.494 0.234 -1.256 1.00 0.00 N ATOM 394 CA THR A 90 7.109 -0.915 -2.056 1.00 0.00 C ATOM 395 C THR A 90 5.805 -0.614 -2.781 1.00 0.00 C ATOM 396 O THR A 90 4.822 -0.225 -2.151 1.00 0.00 O ATOM 397 CB THR A 90 6.926 -2.162 -1.173 1.00 0.00 C ATOM 398 OG1 THR A 90 7.951 -2.202 -0.171 1.00 0.00 O ATOM 399 CG2 THR A 90 6.967 -3.439 -2.002 1.00 0.00 C ATOM 0 H THR A 90 7.381 0.102 -0.251 1.00 0.00 H new ATOM 0 HA THR A 90 7.901 -1.114 -2.778 1.00 0.00 H new ATOM 0 HB THR A 90 5.948 -2.098 -0.696 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.682 -2.812 0.548 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.835 -4.301 -1.349 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.167 -3.418 -2.742 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.929 -3.512 -2.510 1.00 0.00 H new ATOM 407 N PRO A 91 5.789 -0.758 -4.113 1.00 0.00 N ATOM 408 CA PRO A 91 4.611 -0.449 -4.921 1.00 0.00 C ATOM 409 C PRO A 91 3.375 -1.233 -4.480 1.00 0.00 C ATOM 410 O PRO A 91 3.491 -2.336 -3.937 1.00 0.00 O ATOM 411 CB PRO A 91 5.025 -0.847 -6.341 1.00 0.00 C ATOM 412 CG PRO A 91 6.515 -0.819 -6.325 1.00 0.00 C ATOM 413 CD PRO A 91 6.920 -1.215 -4.934 1.00 0.00 C ATOM 0 HA PRO A 91 4.326 0.599 -4.830 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.651 -1.838 -6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.624 -0.152 -7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.926 -1.508 -7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 91 6.890 0.174 -6.573 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.070 -2.291 -4.849 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.853 -0.738 -4.635 1.00 0.00 H new ATOM 421 N LYS A 92 2.208 -0.640 -4.749 1.00 0.00 N ATOM 422 CA LYS A 92 0.896 -1.158 -4.342 1.00 0.00 C ATOM 423 C LYS A 92 0.819 -2.683 -4.349 1.00 0.00 C ATOM 424 O LYS A 92 0.613 -3.307 -3.308 1.00 0.00 O ATOM 425 CB LYS A 92 -0.186 -0.587 -5.265 1.00 0.00 C ATOM 426 CG LYS A 92 -1.477 -0.237 -4.552 1.00 0.00 C ATOM 427 CD LYS A 92 -2.671 -0.909 -5.205 1.00 0.00 C ATOM 428 CE LYS A 92 -3.862 0.027 -5.301 1.00 0.00 C ATOM 429 NZ LYS A 92 -5.157 -0.695 -5.165 1.00 0.00 N ATOM 0 H LYS A 92 2.147 0.236 -5.269 1.00 0.00 H new ATOM 0 HA LYS A 92 0.736 -0.840 -3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.202 0.307 -5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.401 -1.312 -6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.412 -0.543 -3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.617 0.844 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.395 -1.250 -6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.949 -1.793 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.788 0.787 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.837 0.547 -6.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.825 -0.347 -5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -5.002 -1.714 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -5.549 -0.528 -4.216 1.00 0.00 H new ATOM 443 N TYR A 93 0.980 -3.274 -5.519 1.00 0.00 N ATOM 444 CA TYR A 93 0.857 -4.713 -5.661 1.00 0.00 C ATOM 445 C TYR A 93 2.104 -5.293 -6.304 1.00 0.00 C ATOM 446 O TYR A 93 2.034 -5.969 -7.331 1.00 0.00 O ATOM 447 CB TYR A 93 -0.384 -5.062 -6.488 1.00 0.00 C ATOM 448 CG TYR A 93 -1.683 -4.798 -5.764 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.818 -5.102 -4.416 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.767 -4.238 -6.422 1.00 0.00 C ATOM 451 CE1 TYR A 93 -3.000 -4.855 -3.745 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.953 -3.988 -5.759 1.00 0.00 C ATOM 453 CZ TYR A 93 -4.064 -4.298 -4.422 1.00 0.00 C ATOM 454 OH TYR A 93 -5.242 -4.043 -3.756 1.00 0.00 O ATOM 0 H TYR A 93 1.196 -2.780 -6.385 1.00 0.00 H new ATOM 0 HA TYR A 93 0.747 -5.151 -4.669 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.369 -4.485 -7.413 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.340 -6.115 -6.768 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.986 -5.538 -3.884 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.683 -3.993 -7.470 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.090 -5.097 -2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.788 -3.552 -6.286 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.890 -3.649 -4.377 1.00 0.00 H new