USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 Single : A 9 SER OG : rot 126:sc= -3.15! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.002 X(o=-0.002,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.45) 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 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00208) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.205 -4.615 -3.847 1.00 15.03 N ATOM 40 CA CYS A 4 10.331 -5.453 -3.453 1.00 24.40 C ATOM 41 C CYS A 4 11.235 -5.747 -4.647 1.00 61.04 C ATOM 42 O CYS A 4 10.952 -5.331 -5.771 1.00 31.30 O ATOM 43 CB CYS A 4 9.830 -6.764 -2.844 1.00 23.53 C ATOM 44 SG CYS A 4 8.629 -7.656 -3.884 1.00 51.24 S ATOM 0 HA CYS A 4 10.910 -4.911 -2.706 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.684 -7.414 -2.655 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.371 -6.552 -1.878 1.00 23.53 H new ATOM 49 N LEU A 5 12.323 -6.464 -4.394 1.00 5.44 N ATOM 50 CA LEU A 5 13.270 -6.815 -5.448 1.00 45.40 C ATOM 51 C LEU A 5 13.032 -8.238 -5.943 1.00 74.35 C ATOM 52 O LEU A 5 12.530 -9.086 -5.207 1.00 34.53 O ATOM 53 CB LEU A 5 14.705 -6.674 -4.938 1.00 64.42 C ATOM 54 CG LEU A 5 15.233 -5.244 -4.804 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.577 -5.236 -4.094 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.346 -4.588 -6.172 1.00 34.22 C ATOM 0 H LEU A 5 12.572 -6.814 -3.469 1.00 5.44 H new ATOM 0 HA LEU A 5 13.118 -6.130 -6.282 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.772 -7.157 -3.963 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.364 -7.222 -5.612 1.00 64.42 H new ATOM 0 HG LEU A 5 14.526 -4.670 -4.205 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.937 -4.211 -4.008 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.465 -5.666 -3.099 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.294 -5.825 -4.666 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.723 -3.572 -6.058 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.032 -5.162 -6.795 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.364 -4.560 -6.644 1.00 34.22 H new ATOM 68 N GLY A 6 13.398 -8.492 -7.196 1.00 43.11 N ATOM 69 CA GLY A 6 13.218 -9.814 -7.767 1.00 71.22 C ATOM 70 C GLY A 6 14.428 -10.703 -7.564 1.00 54.34 C ATOM 71 O GLY A 6 15.331 -10.368 -6.798 1.00 31.32 O ATOM 0 H GLY A 6 13.816 -7.806 -7.825 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.345 -10.285 -7.316 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.014 -9.721 -8.834 1.00 71.22 H new ATOM 75 N ALA A 7 14.446 -11.841 -8.250 1.00 64.43 N ATOM 76 CA ALA A 7 15.556 -12.781 -8.141 1.00 33.11 C ATOM 77 C ALA A 7 16.800 -12.246 -8.842 1.00 0.15 C ATOM 78 O ALA A 7 16.708 -11.610 -9.892 1.00 31.34 O ATOM 79 CB ALA A 7 15.161 -14.131 -8.721 1.00 5.04 C ATOM 0 H ALA A 7 13.705 -12.135 -8.887 1.00 64.43 H new ATOM 0 HA ALA A 7 15.792 -12.906 -7.084 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.998 -14.824 -8.634 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.305 -14.526 -8.174 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.897 -14.012 -9.772 1.00 5.04 H new ATOM 85 N PHE A 8 17.962 -12.506 -8.254 1.00 61.13 N ATOM 86 CA PHE A 8 19.225 -12.048 -8.821 1.00 53.23 C ATOM 87 C PHE A 8 19.270 -10.525 -8.889 1.00 53.41 C ATOM 88 O PHE A 8 19.982 -9.951 -9.714 1.00 72.43 O ATOM 89 CB PHE A 8 19.426 -12.640 -10.217 1.00 12.21 C ATOM 90 CG PHE A 8 19.178 -14.121 -10.282 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.382 -14.659 -11.281 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.739 -14.973 -9.346 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.151 -16.020 -11.343 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.512 -16.335 -9.403 1.00 52.11 C ATOM 95 CZ PHE A 8 18.718 -16.860 -10.403 1.00 0.23 C ATOM 0 H PHE A 8 18.056 -13.032 -7.385 1.00 61.13 H new ATOM 0 HA PHE A 8 20.031 -12.388 -8.171 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.758 -12.137 -10.916 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.445 -12.435 -10.546 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.938 -14.008 -12.019 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.362 -14.568 -8.562 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.528 -16.427 -12.125 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.955 -16.988 -8.666 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.540 -17.924 -10.451 1.00 0.23 H new ATOM 105 N SER A 9 18.504 -9.877 -8.018 1.00 22.20 N ATOM 106 CA SER A 9 18.452 -8.419 -7.984 1.00 51.31 C ATOM 107 C SER A 9 19.500 -7.861 -7.025 1.00 74.03 C ATOM 108 O SER A 9 19.872 -8.512 -6.048 1.00 32.23 O ATOM 109 CB SER A 9 17.059 -7.947 -7.565 1.00 64.22 C ATOM 110 OG SER A 9 16.887 -6.566 -7.829 1.00 3.42 O ATOM 0 H SER A 9 17.911 -10.337 -7.327 1.00 22.20 H new ATOM 0 HA SER A 9 18.667 -8.049 -8.986 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.302 -8.520 -8.100 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.911 -8.138 -6.502 1.00 64.22 H new ATOM 0 HG SER A 9 16.083 -6.435 -8.374 1.00 3.42 H new ATOM 116 N ARG A 10 19.971 -6.652 -7.311 1.00 21.50 N ATOM 117 CA ARG A 10 20.976 -6.006 -6.477 1.00 1.45 C ATOM 118 C ARG A 10 20.464 -5.823 -5.051 1.00 4.24 C ATOM 119 O ARG A 10 19.395 -5.250 -4.833 1.00 51.14 O ATOM 120 CB ARG A 10 21.366 -4.650 -7.068 1.00 63.24 C ATOM 121 CG ARG A 10 22.779 -4.612 -7.625 1.00 34.44 C ATOM 122 CD ARG A 10 23.057 -3.305 -8.351 1.00 13.15 C ATOM 123 NE ARG A 10 22.164 -3.111 -9.490 1.00 71.02 N ATOM 124 CZ ARG A 10 22.347 -3.685 -10.674 1.00 12.44 C ATOM 125 NH1 ARG A 10 23.386 -4.485 -10.872 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 21.491 -3.460 -11.662 1.00 4.11 N ATOM 0 H ARG A 10 19.672 -6.100 -8.115 1.00 21.50 H new ATOM 0 HA ARG A 10 21.856 -6.649 -6.449 1.00 1.45 H new ATOM 0 HB2 ARG A 10 20.665 -4.394 -7.862 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.268 -3.886 -6.297 1.00 63.24 H new ATOM 0 HG2 ARG A 10 23.495 -4.738 -6.813 1.00 34.44 H new ATOM 0 HG3 ARG A 10 22.924 -5.448 -8.310 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.944 -2.473 -7.656 1.00 13.15 H new ATOM 0 HD3 ARG A 10 24.091 -3.294 -8.695 1.00 13.15 H new ATOM 0 HE ARG A 10 21.355 -2.501 -9.370 1.00 71.02 H new ATOM 0 HH11 ARG A 10 24.046 -4.660 -10.115 1.00 64.32 H new ATOM 0 HH12 ARG A 10 23.525 -4.925 -11.782 1.00 64.32 H new ATOM 0 HH21 ARG A 10 20.691 -2.845 -11.513 1.00 4.11 H new ATOM 0 HH22 ARG A 10 21.633 -3.902 -12.570 1.00 4.11 H new ATOM 140 N CYS A 11 21.231 -6.315 -4.084 1.00 2.53 N ATOM 141 CA CYS A 11 20.855 -6.208 -2.680 1.00 12.20 C ATOM 142 C CYS A 11 22.044 -6.514 -1.774 1.00 32.42 C ATOM 143 O CYS A 11 22.961 -7.239 -2.160 1.00 2.01 O ATOM 144 CB CYS A 11 19.700 -7.161 -2.364 1.00 35.01 C ATOM 145 SG CYS A 11 20.179 -8.918 -2.316 1.00 42.22 S ATOM 0 H CYS A 11 22.118 -6.792 -4.248 1.00 2.53 H new ATOM 0 HA CYS A 11 20.532 -5.184 -2.494 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.269 -6.886 -1.401 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.919 -7.029 -3.112 1.00 35.01 H new ATOM 150 N SER A 12 22.021 -5.956 -0.567 1.00 44.13 N ATOM 151 CA SER A 12 23.098 -6.167 0.393 1.00 23.44 C ATOM 152 C SER A 12 22.649 -7.095 1.518 1.00 50.32 C ATOM 153 O SER A 12 21.458 -7.281 1.765 1.00 64.41 O ATOM 154 CB SER A 12 23.560 -4.828 0.974 1.00 4.52 C ATOM 155 OG SER A 12 24.597 -4.264 0.191 1.00 71.50 O ATOM 0 H SER A 12 21.269 -5.355 -0.231 1.00 44.13 H new ATOM 0 HA SER A 12 23.932 -6.636 -0.130 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.718 -4.138 1.020 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.909 -4.973 1.996 1.00 4.52 H new ATOM 0 HG SER A 12 24.874 -3.409 0.582 1.00 71.50 H new ATOM 161 N PRO A 13 23.626 -7.692 2.216 1.00 32.44 N ATOM 162 CA PRO A 13 23.358 -8.610 3.327 1.00 4.52 C ATOM 163 C PRO A 13 22.789 -7.893 4.547 1.00 24.03 C ATOM 164 O PRO A 13 21.992 -8.459 5.296 1.00 34.20 O ATOM 165 CB PRO A 13 24.737 -9.195 3.644 1.00 1.50 C ATOM 166 CG PRO A 13 25.703 -8.162 3.176 1.00 21.34 C ATOM 167 CD PRO A 13 25.069 -7.515 1.976 1.00 13.32 C ATOM 0 HA PRO A 13 22.612 -9.360 3.065 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.850 -9.388 4.711 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.892 -10.144 3.130 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.898 -7.428 3.958 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.661 -8.613 2.916 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.337 -6.461 1.899 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.384 -7.993 1.048 1.00 13.32 H new ATOM 175 N LYS A 14 23.204 -6.647 4.741 1.00 41.42 N ATOM 176 CA LYS A 14 22.734 -5.851 5.870 1.00 5.21 C ATOM 177 C LYS A 14 21.426 -5.143 5.530 1.00 64.44 C ATOM 178 O LYS A 14 20.541 -5.016 6.375 1.00 61.31 O ATOM 179 CB LYS A 14 23.794 -4.822 6.271 1.00 12.11 C ATOM 180 CG LYS A 14 23.622 -4.291 7.684 1.00 71.10 C ATOM 181 CD LYS A 14 22.727 -3.062 7.711 1.00 64.24 C ATOM 182 CE LYS A 14 22.012 -2.924 9.046 1.00 1.43 C ATOM 183 NZ LYS A 14 22.944 -2.519 10.135 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.865 -6.165 4.132 1.00 41.42 H new ATOM 0 HA LYS A 14 22.555 -6.525 6.708 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.781 -5.275 6.180 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.761 -3.987 5.571 1.00 12.11 H new ATOM 0 HG2 LYS A 14 23.194 -5.068 8.317 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.597 -4.042 8.102 1.00 71.10 H new ATOM 0 HD2 LYS A 14 23.325 -2.170 7.523 1.00 64.24 H new ATOM 0 HD3 LYS A 14 21.992 -3.128 6.908 1.00 64.24 H new ATOM 0 HE2 LYS A 14 21.215 -2.186 8.957 1.00 1.43 H new ATOM 0 HE3 LYS A 14 21.541 -3.872 9.305 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 22.418 -2.436 11.029 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 23.690 -3.236 10.238 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 23.375 -1.602 9.900 1.00 63.32 H new ATOM 197 N ASN A 15 21.312 -4.685 4.288 1.00 2.35 N ATOM 198 CA ASN A 15 20.112 -3.991 3.837 1.00 32.43 C ATOM 199 C ASN A 15 19.324 -4.850 2.852 1.00 2.33 C ATOM 200 O ASN A 15 18.774 -4.345 1.873 1.00 70.43 O ATOM 201 CB ASN A 15 20.483 -2.657 3.185 1.00 44.44 C ATOM 202 CG ASN A 15 21.365 -1.805 4.075 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.873 -1.005 4.872 1.00 20.01 O ATOM 204 ND2 ASN A 15 22.676 -1.972 3.944 1.00 61.41 N ATOM 0 H ASN A 15 22.036 -4.782 3.576 1.00 2.35 H new ATOM 0 HA ASN A 15 19.485 -3.800 4.708 1.00 32.43 H new ATOM 0 HB2 ASN A 15 20.997 -2.847 2.243 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.573 -2.107 2.946 1.00 44.44 H new ATOM 0 HD21 ASN A 15 23.319 -1.426 4.517 1.00 61.41 H new ATOM 0 HD22 ASN A 15 23.039 -2.646 3.271 1.00 61.41 H new ATOM 211 N ASP A 16 19.274 -6.150 3.117 1.00 23.54 N ATOM 212 CA ASP A 16 18.553 -7.080 2.255 1.00 0.22 C ATOM 213 C ASP A 16 17.084 -6.686 2.140 1.00 55.13 C ATOM 214 O ASP A 16 16.308 -6.855 3.080 1.00 12.30 O ATOM 215 CB ASP A 16 18.670 -8.506 2.797 1.00 1.04 C ATOM 216 CG ASP A 16 17.555 -9.405 2.303 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.070 -10.239 3.096 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.166 -9.277 1.123 1.00 74.24 O1- ATOM 0 H ASP A 16 19.724 -6.585 3.922 1.00 23.54 H new ATOM 0 HA ASP A 16 19.001 -7.039 1.262 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.631 -8.927 2.500 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.656 -8.480 3.887 1.00 1.04 H new ATOM 223 N LYS A 17 16.709 -6.156 0.980 1.00 65.31 N ATOM 224 CA LYS A 17 15.334 -5.737 0.739 1.00 64.42 C ATOM 225 C LYS A 17 14.758 -6.437 -0.488 1.00 34.21 C ATOM 226 O LYS A 17 14.519 -5.809 -1.519 1.00 64.44 O ATOM 227 CB LYS A 17 15.266 -4.219 0.551 1.00 0.12 C ATOM 228 CG LYS A 17 15.541 -3.436 1.824 1.00 64.12 C ATOM 229 CD LYS A 17 15.773 -1.963 1.533 1.00 20.23 C ATOM 230 CE LYS A 17 16.314 -1.233 2.753 1.00 73.15 C ATOM 231 NZ LYS A 17 16.896 0.091 2.395 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.339 -6.007 0.192 1.00 65.31 H new ATOM 0 HA LYS A 17 14.739 -6.017 1.608 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.987 -3.923 -0.211 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.278 -3.952 0.176 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.699 -3.545 2.508 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.415 -3.851 2.326 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.475 -1.861 0.705 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.838 -1.502 1.217 1.00 20.23 H new ATOM 0 HE2 LYS A 17 15.512 -1.093 3.478 1.00 73.15 H new ATOM 0 HE3 LYS A 17 17.076 -1.846 3.235 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 17.254 0.557 3.253 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 17.678 -0.044 1.723 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 16.163 0.686 1.958 1.00 54.54 H new ATOM 245 N CYS A 18 14.537 -7.742 -0.369 1.00 52.13 N ATOM 246 CA CYS A 18 13.988 -8.528 -1.467 1.00 72.21 C ATOM 247 C CYS A 18 12.669 -9.180 -1.063 1.00 34.33 C ATOM 248 O CYS A 18 12.387 -9.355 0.122 1.00 62.51 O ATOM 249 CB CYS A 18 14.988 -9.601 -1.903 1.00 73.01 C ATOM 250 SG CYS A 18 16.588 -8.940 -2.470 1.00 71.41 S ATOM 0 H CYS A 18 14.730 -8.277 0.477 1.00 52.13 H new ATOM 0 HA CYS A 18 13.799 -7.855 -2.304 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.163 -10.280 -1.068 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.545 -10.190 -2.706 1.00 73.01 H new ATOM 255 N CYS A 19 11.864 -9.539 -2.058 1.00 63.21 N ATOM 256 CA CYS A 19 10.575 -10.172 -1.809 1.00 44.14 C ATOM 257 C CYS A 19 10.713 -11.308 -0.800 1.00 14.12 C ATOM 258 O CYS A 19 11.809 -11.795 -0.522 1.00 31.31 O ATOM 259 CB CYS A 19 9.983 -10.704 -3.114 1.00 3.51 C ATOM 260 SG CYS A 19 8.706 -9.629 -3.844 1.00 44.04 S ATOM 0 H CYS A 19 12.082 -9.402 -3.045 1.00 63.21 H new ATOM 0 HA CYS A 19 9.904 -9.420 -1.394 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.787 -10.838 -3.837 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.553 -11.688 -2.931 1.00 3.51 H new ATOM 265 N PRO A 20 9.575 -11.742 -0.237 1.00 65.15 N ATOM 266 CA PRO A 20 9.542 -12.827 0.748 1.00 40.34 C ATOM 267 C PRO A 20 9.868 -14.182 0.130 1.00 73.01 C ATOM 268 O PRO A 20 9.815 -14.348 -1.088 1.00 33.22 O ATOM 269 CB PRO A 20 8.097 -12.803 1.254 1.00 54.43 C ATOM 270 CG PRO A 20 7.316 -12.201 0.138 1.00 61.04 C ATOM 271 CD PRO A 20 8.233 -11.207 -0.522 1.00 23.22 C ATOM 0 HA PRO A 20 10.285 -12.687 1.533 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.743 -13.807 1.489 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.006 -12.212 2.165 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.995 -12.965 -0.570 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.415 -11.713 0.511 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.047 -11.138 -1.594 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.104 -10.206 -0.111 1.00 23.22 H new ATOM 279 N ASN A 21 10.206 -15.148 0.978 1.00 13.42 N ATOM 280 CA ASN A 21 10.540 -16.489 0.515 1.00 73.53 C ATOM 281 C ASN A 21 11.838 -16.480 -0.286 1.00 64.44 C ATOM 282 O ASN A 21 12.109 -17.396 -1.064 1.00 42.22 O ATOM 283 CB ASN A 21 9.405 -17.054 -0.341 1.00 30.11 C ATOM 284 CG ASN A 21 8.037 -16.646 0.170 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.622 -17.051 1.257 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.328 -15.840 -0.612 1.00 51.34 N ATOM 0 H ASN A 21 10.256 -15.027 1.990 1.00 13.42 H new ATOM 0 HA ASN A 21 10.677 -17.124 1.390 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.523 -16.711 -1.369 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.474 -18.142 -0.359 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.401 -15.532 -0.320 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.711 -15.529 -1.505 1.00 51.34 H new ATOM 293 N TYR A 22 12.640 -15.439 -0.091 1.00 12.41 N ATOM 294 CA TYR A 22 13.909 -15.309 -0.796 1.00 11.44 C ATOM 295 C TYR A 22 15.069 -15.185 0.188 1.00 73.44 C ATOM 296 O TYR A 22 14.882 -15.278 1.402 1.00 50.23 O ATOM 297 CB TYR A 22 13.880 -14.091 -1.723 1.00 14.02 C ATOM 298 CG TYR A 22 13.077 -14.310 -2.984 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.801 -13.777 -3.120 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.592 -15.051 -4.040 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.062 -13.975 -4.270 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.862 -15.252 -5.196 1.00 52.44 C ATOM 303 CZ TYR A 22 11.597 -14.713 -5.305 1.00 22.05 C ATOM 304 OH TYR A 22 10.865 -14.912 -6.454 1.00 65.51 O ATOM 0 H TYR A 22 12.433 -14.673 0.550 1.00 12.41 H new ATOM 0 HA TYR A 22 14.057 -16.209 -1.393 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.465 -13.242 -1.181 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.902 -13.827 -1.994 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.379 -13.197 -2.312 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.581 -15.478 -3.956 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.071 -13.554 -4.358 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.279 -15.828 -6.009 1.00 52.44 H new ATOM 0 HH TYR A 22 11.386 -15.452 -7.085 1.00 65.51 H new ATOM 314 N LYS A 23 16.268 -14.973 -0.344 1.00 21.22 N ATOM 315 CA LYS A 23 17.460 -14.834 0.484 1.00 43.42 C ATOM 316 C LYS A 23 18.493 -13.941 -0.194 1.00 72.43 C ATOM 317 O LYS A 23 18.641 -13.964 -1.416 1.00 20.52 O ATOM 318 CB LYS A 23 18.068 -16.209 0.773 1.00 11.31 C ATOM 319 CG LYS A 23 19.180 -16.176 1.807 1.00 33.23 C ATOM 320 CD LYS A 23 19.664 -17.575 2.149 1.00 41.41 C ATOM 321 CE LYS A 23 20.580 -17.566 3.364 1.00 31.43 C ATOM 322 NZ LYS A 23 20.734 -18.925 3.952 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.440 -14.894 -1.346 1.00 21.22 H new ATOM 0 HA LYS A 23 17.166 -14.368 1.425 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.281 -16.880 1.119 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.458 -16.627 -0.155 1.00 11.31 H new ATOM 0 HG2 LYS A 23 20.013 -15.584 1.428 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.823 -15.682 2.711 1.00 33.23 H new ATOM 0 HD2 LYS A 23 18.807 -18.220 2.343 1.00 41.41 H new ATOM 0 HD3 LYS A 23 20.194 -17.997 1.295 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.559 -17.181 3.078 1.00 31.43 H new ATOM 0 HE3 LYS A 23 20.178 -16.888 4.117 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.365 -18.877 4.777 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.803 -19.283 4.248 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 21.141 -19.566 3.242 1.00 23.23 H new ATOM 336 N CYS A 24 19.207 -13.156 0.606 1.00 63.23 N ATOM 337 CA CYS A 24 20.228 -12.256 0.083 1.00 2.45 C ATOM 338 C CYS A 24 21.625 -12.736 0.467 1.00 24.42 C ATOM 339 O CYS A 24 22.138 -12.395 1.533 1.00 51.04 O ATOM 340 CB CYS A 24 20.002 -10.837 0.607 1.00 55.41 C ATOM 341 SG CYS A 24 20.786 -9.538 -0.403 1.00 21.31 S ATOM 0 H CYS A 24 19.097 -13.125 1.620 1.00 63.23 H new ATOM 0 HA CYS A 24 20.151 -12.251 -1.004 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.930 -10.646 0.657 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.385 -10.772 1.625 1.00 55.41 H new ATOM 346 N SER A 25 22.234 -13.529 -0.408 1.00 31.33 N ATOM 347 CA SER A 25 23.569 -14.059 -0.161 1.00 72.03 C ATOM 348 C SER A 25 24.631 -12.989 -0.398 1.00 5.10 C ATOM 349 O SER A 25 24.648 -12.337 -1.442 1.00 73.33 O ATOM 350 CB SER A 25 23.837 -15.268 -1.060 1.00 0.41 C ATOM 351 OG SER A 25 24.303 -16.372 -0.303 1.00 20.10 O ATOM 0 H SER A 25 21.823 -13.819 -1.296 1.00 31.33 H new ATOM 0 HA SER A 25 23.620 -14.373 0.882 1.00 72.03 H new ATOM 0 HB2 SER A 25 22.923 -15.544 -1.586 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.575 -15.005 -1.818 1.00 0.41 H new ATOM 0 HG SER A 25 24.465 -17.132 -0.899 1.00 20.10 H new ATOM 357 N SER A 26 25.516 -12.815 0.578 1.00 23.20 N ATOM 358 CA SER A 26 26.579 -11.823 0.478 1.00 12.01 C ATOM 359 C SER A 26 27.604 -12.228 -0.578 1.00 50.22 C ATOM 360 O SER A 26 28.338 -11.390 -1.102 1.00 13.35 O ATOM 361 CB SER A 26 27.270 -11.645 1.832 1.00 21.41 C ATOM 362 OG SER A 26 28.037 -12.788 2.167 1.00 74.42 O ATOM 0 H SER A 26 25.518 -13.349 1.447 1.00 23.20 H new ATOM 0 HA SER A 26 26.130 -10.876 0.180 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.915 -10.767 1.802 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.522 -11.466 2.605 1.00 21.41 H new ATOM 0 HG SER A 26 28.470 -12.649 3.035 1.00 74.42 H new ATOM 368 N LYS A 27 27.647 -13.520 -0.885 1.00 53.10 N ATOM 369 CA LYS A 27 28.579 -14.040 -1.879 1.00 72.13 C ATOM 370 C LYS A 27 28.410 -13.319 -3.213 1.00 61.11 C ATOM 371 O LYS A 27 29.337 -12.678 -3.705 1.00 23.34 O ATOM 372 CB LYS A 27 28.369 -15.543 -2.069 1.00 21.54 C ATOM 373 CG LYS A 27 29.457 -16.210 -2.892 1.00 55.42 C ATOM 374 CD LYS A 27 30.796 -16.181 -2.175 1.00 31.24 C ATOM 375 CE LYS A 27 31.816 -17.077 -2.862 1.00 22.55 C ATOM 376 NZ LYS A 27 32.171 -16.576 -4.219 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.047 -14.227 -0.460 1.00 53.10 H new ATOM 0 HA LYS A 27 29.592 -13.865 -1.517 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.321 -16.021 -1.091 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.406 -15.709 -2.553 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.176 -17.243 -3.099 1.00 55.42 H new ATOM 0 HG3 LYS A 27 29.547 -15.706 -3.854 1.00 55.42 H new ATOM 0 HD2 LYS A 27 31.171 -15.158 -2.144 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.664 -16.504 -1.142 1.00 31.24 H new ATOM 0 HE2 LYS A 27 32.716 -17.137 -2.250 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.416 -18.088 -2.941 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 32.881 -17.205 -4.646 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 31.320 -16.558 -4.816 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 32.561 -15.615 -4.143 1.00 0.24 H new ATOM 390 N ASP A 28 27.218 -13.430 -3.791 1.00 21.34 N ATOM 391 CA ASP A 28 26.926 -12.786 -5.068 1.00 70.10 C ATOM 392 C ASP A 28 26.279 -11.423 -4.853 1.00 12.41 C ATOM 393 O ASP A 28 26.207 -10.606 -5.773 1.00 75.54 O ATOM 394 CB ASP A 28 26.009 -13.673 -5.912 1.00 63.45 C ATOM 395 CG ASP A 28 26.773 -14.482 -6.942 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.155 -15.629 -6.630 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.990 -13.967 -8.059 1.00 40.51 O1- ATOM 0 H ASP A 28 26.440 -13.959 -3.397 1.00 21.34 H new ATOM 0 HA ASP A 28 27.867 -12.641 -5.598 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.460 -14.350 -5.257 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.271 -13.050 -6.418 1.00 63.45 H new ATOM 402 N LEU A 29 25.806 -11.182 -3.635 1.00 23.51 N ATOM 403 CA LEU A 29 25.163 -9.917 -3.299 1.00 34.44 C ATOM 404 C LEU A 29 23.879 -9.729 -4.101 1.00 22.52 C ATOM 405 O LEU A 29 23.591 -8.633 -4.583 1.00 72.13 O ATOM 406 CB LEU A 29 26.118 -8.751 -3.563 1.00 24.32 C ATOM 407 CG LEU A 29 27.540 -8.913 -3.023 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.500 -7.999 -3.768 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.578 -8.625 -1.529 1.00 33.24 C ATOM 0 H LEU A 29 25.856 -11.847 -2.863 1.00 23.51 H new ATOM 0 HA LEU A 29 24.908 -9.937 -2.239 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.176 -8.591 -4.640 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.687 -7.849 -3.129 1.00 24.32 H new ATOM 0 HG LEU A 29 27.854 -9.944 -3.183 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.507 -8.127 -3.371 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.493 -8.251 -4.828 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.189 -6.962 -3.640 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.597 -8.745 -1.161 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.244 -7.603 -1.347 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.920 -9.320 -1.008 1.00 33.24 H new ATOM 421 N TRP A 30 23.112 -10.804 -4.239 1.00 11.11 N ATOM 422 CA TRP A 30 21.857 -10.757 -4.981 1.00 2.03 C ATOM 423 C TRP A 30 20.763 -11.526 -4.249 1.00 15.11 C ATOM 424 O TRP A 30 20.958 -11.981 -3.122 1.00 12.24 O ATOM 425 CB TRP A 30 22.049 -11.331 -6.385 1.00 73.34 C ATOM 426 CG TRP A 30 22.515 -12.756 -6.386 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.672 -13.567 -5.299 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.886 -13.535 -7.528 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.118 -14.804 -5.697 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.256 -14.811 -7.059 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.939 -13.282 -8.901 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.675 -15.826 -7.915 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.356 -14.289 -9.749 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.718 -15.549 -9.255 1.00 3.11 C ATOM 0 H TRP A 30 23.337 -11.719 -3.847 1.00 11.11 H new ATOM 0 HA TRP A 30 21.550 -9.714 -5.062 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.107 -11.264 -6.929 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.772 -10.719 -6.924 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.475 -13.279 -4.277 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.315 -15.590 -5.078 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.659 -12.315 -9.293 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 23.956 -16.797 -7.535 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.404 -14.102 -10.812 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.037 -16.317 -9.945 1.00 3.11 H new ATOM 445 N CYS A 31 19.611 -11.668 -4.897 1.00 13.10 N ATOM 446 CA CYS A 31 18.485 -12.382 -4.308 1.00 53.23 C ATOM 447 C CYS A 31 18.391 -13.801 -4.862 1.00 60.33 C ATOM 448 O CYS A 31 18.595 -14.029 -6.055 1.00 73.22 O ATOM 449 CB CYS A 31 17.181 -11.630 -4.578 1.00 11.20 C ATOM 450 SG CYS A 31 17.269 -9.843 -4.241 1.00 42.54 S ATOM 0 H CYS A 31 19.433 -11.298 -5.831 1.00 13.10 H new ATOM 0 HA CYS A 31 18.647 -12.441 -3.232 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.898 -11.779 -5.620 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.390 -12.065 -3.967 1.00 11.20 H new ATOM 455 N LYS A 32 18.081 -14.752 -3.988 1.00 4.22 N ATOM 456 CA LYS A 32 17.958 -16.149 -4.387 1.00 23.14 C ATOM 457 C LYS A 32 16.708 -16.781 -3.781 1.00 33.41 C ATOM 458 O LYS A 32 16.272 -16.396 -2.695 1.00 61.31 O ATOM 459 CB LYS A 32 19.199 -16.935 -3.958 1.00 74.12 C ATOM 460 CG LYS A 32 20.472 -16.491 -4.659 1.00 1.31 C ATOM 461 CD LYS A 32 20.885 -17.476 -5.740 1.00 70.04 C ATOM 462 CE LYS A 32 21.379 -18.784 -5.143 1.00 65.31 C ATOM 463 NZ LYS A 32 21.489 -19.857 -6.170 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.910 -14.581 -2.997 1.00 4.22 H new ATOM 0 HA LYS A 32 17.871 -16.184 -5.473 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.331 -16.830 -2.881 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.035 -17.994 -4.157 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.321 -15.506 -5.101 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.275 -16.393 -3.929 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.038 -17.672 -6.398 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.670 -17.036 -6.354 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.352 -18.626 -4.677 1.00 65.31 H new ATOM 0 HE3 LYS A 32 20.697 -19.104 -4.355 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 21.829 -20.732 -5.723 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.556 -20.026 -6.597 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 22.159 -19.563 -6.909 1.00 5.14 H new ATOM 477 N TYR A 33 16.140 -17.751 -4.487 1.00 10.33 N ATOM 478 CA TYR A 33 14.940 -18.435 -4.017 1.00 32.45 C ATOM 479 C TYR A 33 15.297 -19.548 -3.036 1.00 51.00 C ATOM 480 O TYR A 33 16.158 -20.383 -3.312 1.00 43.42 O ATOM 481 CB TYR A 33 14.161 -19.013 -5.201 1.00 71.11 C ATOM 482 CG TYR A 33 14.883 -20.138 -5.908 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.788 -19.874 -6.930 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.659 -21.463 -5.558 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.449 -20.898 -7.580 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.317 -22.493 -6.202 1.00 14.11 C ATOM 487 CZ TYR A 33 16.211 -22.206 -7.212 1.00 34.23 C ATOM 488 OH TYR A 33 16.866 -23.230 -7.857 1.00 3.31 O ATOM 0 H TYR A 33 16.490 -18.082 -5.386 1.00 10.33 H new ATOM 0 HA TYR A 33 14.315 -17.707 -3.500 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.196 -19.377 -4.848 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.959 -18.216 -5.916 1.00 71.11 H new ATOM 0 HD1 TYR A 33 15.977 -18.851 -7.220 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.958 -21.692 -4.769 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.149 -20.676 -8.372 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.132 -23.518 -5.916 1.00 14.11 H new ATOM 0 HH TYR A 33 16.586 -24.089 -7.476 1.00 3.31 H new ATOM 498 N LYS A 34 14.625 -19.553 -1.890 1.00 1.23 N ATOM 499 CA LYS A 34 14.867 -20.563 -0.866 1.00 21.24 C ATOM 500 C LYS A 34 13.555 -21.175 -0.385 1.00 3.31 C ATOM 501 O LYS A 34 12.597 -20.460 -0.093 1.00 45.23 O ATOM 502 CB LYS A 34 15.619 -19.949 0.317 1.00 54.43 C ATOM 503 CG LYS A 34 17.130 -20.050 0.197 1.00 51.52 C ATOM 504 CD LYS A 34 17.627 -21.437 0.568 1.00 41.51 C ATOM 505 CE LYS A 34 19.064 -21.397 1.068 1.00 24.22 C ATOM 506 NZ LYS A 34 20.012 -20.981 -0.001 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.908 -18.869 -1.647 1.00 1.23 H new ATOM 0 HA LYS A 34 15.476 -21.352 -1.306 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.340 -18.899 0.409 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.302 -20.445 1.235 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.431 -19.816 -0.824 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.598 -19.309 0.846 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.984 -21.861 1.339 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.560 -22.093 -0.300 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.137 -20.706 1.907 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.346 -22.382 1.441 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.980 -20.966 0.380 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.961 -21.655 -0.792 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.759 -20.031 -0.339 1.00 11.31 H new