USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 X(o=0,f=-0.28) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 3.979 -4.640 -3.861 1.00 61.14 N ATOM 29 CA CYS A 3 5.352 -5.103 -4.017 1.00 54.52 C ATOM 30 C CYS A 3 5.510 -5.918 -5.298 1.00 4.43 C ATOM 31 O CYS A 3 4.538 -6.459 -5.825 1.00 45.13 O ATOM 32 CB CYS A 3 5.769 -5.944 -2.809 1.00 25.33 C ATOM 33 SG CYS A 3 4.842 -7.502 -2.633 1.00 61.41 S ATOM 0 HA CYS A 3 5.999 -4.228 -4.083 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.832 -6.173 -2.888 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.637 -5.351 -1.904 1.00 25.33 H new ATOM 38 N LYS A 4 6.739 -6.000 -5.792 1.00 51.35 N ATOM 39 CA LYS A 4 7.027 -6.750 -7.009 1.00 63.21 C ATOM 40 C LYS A 4 6.525 -8.186 -6.895 1.00 14.51 C ATOM 41 O LYS A 4 6.063 -8.610 -5.837 1.00 75.33 O ATOM 42 CB LYS A 4 8.530 -6.745 -7.293 1.00 74.44 C ATOM 43 CG LYS A 4 8.935 -5.799 -8.409 1.00 52.44 C ATOM 44 CD LYS A 4 8.546 -4.365 -8.094 1.00 1.14 C ATOM 45 CE LYS A 4 9.044 -3.403 -9.161 1.00 12.25 C ATOM 46 NZ LYS A 4 8.037 -3.202 -10.240 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.554 -5.556 -5.368 1.00 51.35 H new ATOM 0 HA LYS A 4 6.506 -6.266 -7.835 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.062 -6.469 -6.383 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.846 -7.756 -7.552 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.012 -5.859 -8.565 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.461 -6.109 -9.340 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.461 -4.291 -8.014 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.957 -4.080 -7.126 1.00 1.14 H new ATOM 0 HE2 LYS A 4 9.281 -2.443 -8.702 1.00 12.25 H new ATOM 0 HE3 LYS A 4 9.968 -3.787 -9.593 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 8.414 -2.540 -10.948 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 7.829 -4.114 -10.695 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 7.164 -2.812 -9.832 1.00 43.31 H new ATOM 60 N GLY A 5 6.620 -8.931 -7.992 1.00 61.21 N ATOM 61 CA GLY A 5 6.173 -10.312 -7.992 1.00 24.52 C ATOM 62 C GLY A 5 7.297 -11.285 -8.285 1.00 12.03 C ATOM 63 O GLY A 5 8.299 -11.322 -7.571 1.00 44.11 O ATOM 0 H GLY A 5 6.998 -8.603 -8.881 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.735 -10.549 -7.022 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.386 -10.436 -8.736 1.00 24.52 H new ATOM 67 N PHE A 6 7.132 -12.078 -9.340 1.00 74.41 N ATOM 68 CA PHE A 6 8.141 -13.058 -9.725 1.00 14.12 C ATOM 69 C PHE A 6 8.668 -12.774 -11.127 1.00 20.32 C ATOM 70 O PHE A 6 9.864 -12.907 -11.391 1.00 30.10 O ATOM 71 CB PHE A 6 7.557 -14.471 -9.664 1.00 62.42 C ATOM 72 CG PHE A 6 8.460 -15.518 -10.250 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.792 -15.593 -9.874 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.977 -16.428 -11.177 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.625 -16.556 -10.413 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.806 -17.393 -11.718 1.00 4.40 C ATOM 77 CZ PHE A 6 10.132 -17.456 -11.336 1.00 31.41 C ATOM 0 H PHE A 6 6.309 -12.061 -9.943 1.00 74.41 H new ATOM 0 HA PHE A 6 8.971 -12.984 -9.023 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.347 -14.724 -8.625 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.605 -14.485 -10.195 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.183 -14.892 -9.152 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.941 -16.383 -11.480 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.661 -16.604 -10.112 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.417 -18.097 -12.439 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.782 -18.208 -11.759 1.00 31.41 H new ATOM 87 N TRP A 7 7.770 -12.384 -12.024 1.00 11.32 N ATOM 88 CA TRP A 7 8.144 -12.081 -13.400 1.00 4.43 C ATOM 89 C TRP A 7 8.299 -10.578 -13.605 1.00 5.24 C ATOM 90 O TRP A 7 8.559 -10.116 -14.715 1.00 41.31 O ATOM 91 CB TRP A 7 7.097 -12.635 -14.369 1.00 72.42 C ATOM 92 CG TRP A 7 7.607 -12.788 -15.770 1.00 54.44 C ATOM 93 CD1 TRP A 7 7.086 -12.221 -16.898 1.00 11.44 C ATOM 94 CD2 TRP A 7 8.736 -13.561 -16.191 1.00 32.22 C ATOM 95 NE1 TRP A 7 7.824 -12.595 -17.996 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.842 -13.416 -17.588 1.00 53.24 C ATOM 97 CE3 TRP A 7 9.669 -14.360 -15.525 1.00 11.41 C ATOM 98 CZ2 TRP A 7 9.843 -14.040 -18.327 1.00 5.53 C ATOM 99 CZ3 TRP A 7 10.662 -14.979 -16.260 1.00 41.22 C ATOM 100 CH2 TRP A 7 10.742 -14.817 -17.649 1.00 75.31 C ATOM 0 H TRP A 7 6.777 -12.270 -11.823 1.00 11.32 H new ATOM 0 HA TRP A 7 9.104 -12.557 -13.602 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.754 -13.604 -14.007 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.231 -11.972 -14.375 1.00 72.42 H new ATOM 0 HD1 TRP A 7 6.222 -11.574 -16.924 1.00 11.44 H new ATOM 0 HE1 TRP A 7 7.643 -12.308 -18.958 1.00 40.53 H new ATOM 0 HE3 TRP A 7 9.615 -14.491 -14.454 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 9.908 -13.915 -19.398 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 11.389 -15.598 -15.755 1.00 41.22 H new ATOM 0 HH2 TRP A 7 11.529 -15.315 -18.196 1.00 75.31 H new ATOM 111 N LYS A 8 8.139 -9.820 -12.525 1.00 51.55 N ATOM 112 CA LYS A 8 8.262 -8.368 -12.586 1.00 1.40 C ATOM 113 C LYS A 8 9.706 -7.955 -12.855 1.00 33.31 C ATOM 114 O LYS A 8 10.603 -8.798 -12.911 1.00 34.14 O ATOM 115 CB LYS A 8 7.778 -7.740 -11.277 1.00 74.13 C ATOM 116 CG LYS A 8 6.267 -7.750 -11.121 1.00 62.42 C ATOM 117 CD LYS A 8 5.588 -6.941 -12.213 1.00 54.31 C ATOM 118 CE LYS A 8 4.093 -6.810 -11.962 1.00 64.31 C ATOM 119 NZ LYS A 8 3.405 -6.091 -13.070 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.924 -10.187 -11.598 1.00 51.55 H new ATOM 0 HA LYS A 8 7.641 -8.010 -13.407 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.225 -8.276 -10.440 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.134 -6.711 -11.224 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.904 -8.777 -11.149 1.00 62.42 H new ATOM 0 HG3 LYS A 8 5.998 -7.344 -10.146 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.037 -5.949 -12.265 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.755 -7.418 -13.178 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.656 -7.802 -11.846 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.927 -6.277 -11.026 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.389 -6.023 -12.861 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 3.804 -5.135 -13.164 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.541 -6.612 -13.960 1.00 3.33 H new ATOM 133 N SER A 9 9.925 -6.654 -13.021 1.00 2.23 N ATOM 134 CA SER A 9 11.260 -6.131 -13.287 1.00 24.10 C ATOM 135 C SER A 9 11.797 -5.373 -12.077 1.00 72.15 C ATOM 136 O SER A 9 11.158 -4.448 -11.576 1.00 12.02 O ATOM 137 CB SER A 9 11.235 -5.212 -14.510 1.00 32.24 C ATOM 138 OG SER A 9 11.239 -5.961 -15.712 1.00 32.31 O ATOM 0 H SER A 9 9.195 -5.943 -12.976 1.00 2.23 H new ATOM 0 HA SER A 9 11.921 -6.974 -13.488 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.348 -4.580 -14.475 1.00 32.24 H new ATOM 0 HB3 SER A 9 12.100 -4.549 -14.488 1.00 32.24 H new ATOM 0 HG SER A 9 11.221 -5.350 -16.478 1.00 32.31 H new ATOM 144 N CYS A 10 12.976 -5.773 -11.612 1.00 31.30 N ATOM 145 CA CYS A 10 13.601 -5.134 -10.461 1.00 0.04 C ATOM 146 C CYS A 10 15.096 -4.936 -10.694 1.00 71.24 C ATOM 147 O CYS A 10 15.680 -5.539 -11.594 1.00 63.40 O ATOM 148 CB CYS A 10 13.378 -5.973 -9.201 1.00 71.41 C ATOM 149 SG CYS A 10 14.365 -7.503 -9.142 1.00 71.51 S ATOM 0 H CYS A 10 13.518 -6.537 -12.015 1.00 31.30 H new ATOM 0 HA CYS A 10 13.139 -4.156 -10.325 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.615 -5.366 -8.327 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.321 -6.232 -9.132 1.00 71.41 H new ATOM 154 N VAL A 11 15.710 -4.086 -9.877 1.00 11.35 N ATOM 155 CA VAL A 11 17.136 -3.809 -9.993 1.00 21.30 C ATOM 156 C VAL A 11 17.904 -4.369 -8.801 1.00 12.42 C ATOM 157 O VAL A 11 17.358 -4.564 -7.714 1.00 64.05 O ATOM 158 CB VAL A 11 17.407 -2.296 -10.098 1.00 2.54 C ATOM 159 CG1 VAL A 11 17.063 -1.787 -11.489 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.623 -1.540 -9.035 1.00 21.03 C ATOM 0 H VAL A 11 15.241 -3.577 -9.127 1.00 11.35 H new ATOM 0 HA VAL A 11 17.480 -4.297 -10.905 1.00 21.30 H new ATOM 0 HB VAL A 11 18.469 -2.122 -9.926 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.261 -0.717 -11.544 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.673 -2.307 -12.228 1.00 1.43 H new ATOM 0 HG13 VAL A 11 16.008 -1.972 -11.694 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.826 -0.473 -9.123 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.557 -1.719 -9.173 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.924 -1.886 -8.046 1.00 21.03 H new ATOM 170 N PRO A 12 19.202 -4.636 -9.006 1.00 12.43 N ATOM 171 CA PRO A 12 20.074 -5.178 -7.958 1.00 32.44 C ATOM 172 C PRO A 12 20.355 -4.163 -6.857 1.00 74.42 C ATOM 173 O PRO A 12 20.810 -3.051 -7.124 1.00 32.53 O ATOM 174 CB PRO A 12 21.361 -5.521 -8.712 1.00 14.43 C ATOM 175 CG PRO A 12 21.362 -4.614 -9.894 1.00 24.34 C ATOM 176 CD PRO A 12 19.919 -4.429 -10.275 1.00 32.14 C ATOM 0 HA PRO A 12 19.622 -6.030 -7.450 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.240 -5.359 -8.088 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.374 -6.568 -9.016 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.827 -3.658 -9.652 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.931 -5.046 -10.717 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.735 -3.435 -10.683 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.608 -5.147 -11.034 1.00 32.14 H new ATOM 184 N GLY A 13 20.082 -4.553 -5.615 1.00 4.33 N ATOM 185 CA GLY A 13 20.314 -3.666 -4.491 1.00 32.52 C ATOM 186 C GLY A 13 19.023 -3.161 -3.875 1.00 64.23 C ATOM 187 O GLY A 13 18.971 -2.859 -2.683 1.00 14.33 O ATOM 0 H GLY A 13 19.704 -5.468 -5.368 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.894 -4.190 -3.732 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.913 -2.817 -4.820 1.00 32.52 H new ATOM 191 N LYS A 14 17.978 -3.067 -4.690 1.00 0.04 N ATOM 192 CA LYS A 14 16.681 -2.595 -4.221 1.00 54.41 C ATOM 193 C LYS A 14 15.873 -3.738 -3.615 1.00 4.00 C ATOM 194 O LYS A 14 15.360 -3.626 -2.502 1.00 23.42 O ATOM 195 CB LYS A 14 15.900 -1.959 -5.372 1.00 54.03 C ATOM 196 CG LYS A 14 16.248 -0.500 -5.612 1.00 64.22 C ATOM 197 CD LYS A 14 17.700 -0.334 -6.024 1.00 44.52 C ATOM 198 CE LYS A 14 17.930 0.990 -6.737 1.00 40.23 C ATOM 199 NZ LYS A 14 18.189 2.099 -5.777 1.00 23.42 N1+ ATOM 0 H LYS A 14 18.004 -3.312 -5.680 1.00 0.04 H new ATOM 0 HA LYS A 14 16.853 -1.845 -3.449 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.090 -2.524 -6.285 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.833 -2.040 -5.164 1.00 54.03 H new ATOM 0 HG2 LYS A 14 15.600 -0.093 -6.388 1.00 64.22 H new ATOM 0 HG3 LYS A 14 16.058 0.074 -4.705 1.00 64.22 H new ATOM 0 HD2 LYS A 14 18.338 -0.389 -5.142 1.00 44.52 H new ATOM 0 HD3 LYS A 14 17.990 -1.156 -6.679 1.00 44.52 H new ATOM 0 HE2 LYS A 14 18.776 0.894 -7.418 1.00 40.23 H new ATOM 0 HE3 LYS A 14 17.058 1.232 -7.345 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 18.341 2.984 -6.302 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 17.371 2.208 -5.144 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 19.036 1.881 -5.215 1.00 23.42 H new ATOM 213 N ASN A 15 15.765 -4.838 -4.354 1.00 73.20 N ATOM 214 CA ASN A 15 15.020 -6.001 -3.888 1.00 14.34 C ATOM 215 C ASN A 15 13.567 -5.638 -3.598 1.00 64.14 C ATOM 216 O ASN A 15 13.043 -5.941 -2.527 1.00 51.44 O ATOM 217 CB ASN A 15 15.672 -6.581 -2.631 1.00 54.45 C ATOM 218 CG ASN A 15 17.072 -7.101 -2.893 1.00 41.41 C ATOM 219 OD1 ASN A 15 18.014 -6.324 -3.055 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.216 -8.420 -2.936 1.00 32.42 N ATOM 0 H ASN A 15 16.184 -4.948 -5.277 1.00 73.20 H new ATOM 0 HA ASN A 15 15.037 -6.751 -4.678 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.711 -5.813 -1.858 1.00 54.45 H new ATOM 0 HB3 ASN A 15 15.053 -7.391 -2.245 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.135 -8.827 -3.109 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.408 -9.026 -2.796 1.00 32.42 H new ATOM 227 N GLU A 16 12.923 -4.986 -4.561 1.00 32.33 N ATOM 228 CA GLU A 16 11.531 -4.580 -4.409 1.00 13.41 C ATOM 229 C GLU A 16 10.626 -5.797 -4.229 1.00 64.50 C ATOM 230 O GLU A 16 9.544 -5.699 -3.650 1.00 74.33 O ATOM 231 CB GLU A 16 11.076 -3.770 -5.625 1.00 71.25 C ATOM 232 CG GLU A 16 11.823 -2.457 -5.794 1.00 14.43 C ATOM 233 CD GLU A 16 11.031 -1.432 -6.583 1.00 4.31 C ATOM 234 OE1 GLU A 16 9.914 -1.084 -6.147 1.00 72.13 O1- ATOM 235 OE2 GLU A 16 11.527 -0.979 -7.635 1.00 53.21 O ATOM 0 H GLU A 16 13.343 -4.728 -5.454 1.00 32.33 H new ATOM 0 HA GLU A 16 11.457 -3.957 -3.518 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.209 -4.373 -6.523 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.010 -3.563 -5.535 1.00 71.25 H new ATOM 0 HG2 GLU A 16 12.060 -2.049 -4.811 1.00 14.43 H new ATOM 0 HG3 GLU A 16 12.771 -2.645 -6.298 1.00 14.43 H new ATOM 242 N CYS A 17 11.079 -6.942 -4.729 1.00 11.40 N ATOM 243 CA CYS A 17 10.312 -8.177 -4.625 1.00 22.31 C ATOM 244 C CYS A 17 9.890 -8.437 -3.181 1.00 74.41 C ATOM 245 O CYS A 17 10.550 -7.993 -2.241 1.00 72.35 O ATOM 246 CB CYS A 17 11.134 -9.358 -5.147 1.00 4.44 C ATOM 247 SG CYS A 17 11.748 -9.141 -6.849 1.00 32.42 S ATOM 0 H CYS A 17 11.973 -7.040 -5.210 1.00 11.40 H new ATOM 0 HA CYS A 17 9.414 -8.069 -5.234 1.00 22.31 H new ATOM 0 HB2 CYS A 17 11.984 -9.517 -4.483 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.523 -10.259 -5.105 1.00 4.44 H new ATOM 252 N CYS A 18 8.787 -9.158 -3.014 1.00 55.14 N ATOM 253 CA CYS A 18 8.276 -9.477 -1.687 1.00 24.25 C ATOM 254 C CYS A 18 9.263 -10.352 -0.919 1.00 71.35 C ATOM 255 O CYS A 18 10.149 -10.970 -1.509 1.00 42.53 O ATOM 256 CB CYS A 18 6.925 -10.186 -1.794 1.00 74.34 C ATOM 257 SG CYS A 18 5.698 -9.300 -2.807 1.00 70.23 S ATOM 0 H CYS A 18 8.230 -9.533 -3.782 1.00 55.14 H new ATOM 0 HA CYS A 18 8.146 -8.542 -1.142 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.080 -11.179 -2.217 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.520 -10.326 -0.792 1.00 74.34 H new ATOM 262 N SER A 19 9.103 -10.399 0.400 1.00 22.25 N ATOM 263 CA SER A 19 9.981 -11.195 1.248 1.00 43.45 C ATOM 264 C SER A 19 10.047 -12.639 0.760 1.00 70.33 C ATOM 265 O SER A 19 9.023 -13.259 0.479 1.00 11.24 O ATOM 266 CB SER A 19 9.495 -11.159 2.699 1.00 33.12 C ATOM 267 OG SER A 19 10.410 -11.814 3.560 1.00 24.23 O ATOM 0 H SER A 19 8.373 -9.895 0.904 1.00 22.25 H new ATOM 0 HA SER A 19 10.981 -10.765 1.195 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.368 -10.124 3.018 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.518 -11.637 2.770 1.00 33.12 H new ATOM 0 HG SER A 19 10.077 -11.776 4.481 1.00 24.23 H new ATOM 273 N GLY A 20 11.263 -13.167 0.658 1.00 54.32 N ATOM 274 CA GLY A 20 11.443 -14.534 0.202 1.00 63.31 C ATOM 275 C GLY A 20 11.905 -14.608 -1.240 1.00 44.33 C ATOM 276 O GLY A 20 12.446 -15.625 -1.673 1.00 41.02 O ATOM 0 H GLY A 20 12.127 -12.673 0.883 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.172 -15.034 0.840 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.503 -15.076 0.307 1.00 63.31 H new ATOM 280 N TYR A 21 11.691 -13.529 -1.984 1.00 22.43 N ATOM 281 CA TYR A 21 12.087 -13.477 -3.386 1.00 33.31 C ATOM 282 C TYR A 21 13.449 -12.810 -3.544 1.00 73.24 C ATOM 283 O TYR A 21 13.804 -11.911 -2.783 1.00 45.31 O ATOM 284 CB TYR A 21 11.039 -12.722 -4.205 1.00 52.44 C ATOM 285 CG TYR A 21 9.709 -13.435 -4.293 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.887 -13.554 -3.179 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.274 -13.989 -5.491 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.672 -14.205 -3.255 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.059 -14.641 -5.576 1.00 54.23 C ATOM 290 CZ TYR A 21 7.262 -14.747 -4.456 1.00 12.33 C ATOM 291 OH TYR A 21 6.051 -15.397 -4.536 1.00 53.32 O ATOM 0 H TYR A 21 11.245 -12.678 -1.640 1.00 22.43 H new ATOM 0 HA TYR A 21 12.160 -14.500 -3.755 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.885 -11.738 -3.763 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.423 -12.563 -5.212 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.204 -13.130 -2.238 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.896 -13.908 -6.370 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.046 -14.290 -2.379 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.735 -15.065 -6.515 1.00 54.23 H new ATOM 0 HH TYR A 21 5.912 -15.719 -5.451 1.00 53.32 H new ATOM 301 N ALA A 22 14.209 -13.260 -4.538 1.00 51.33 N ATOM 302 CA ALA A 22 15.532 -12.706 -4.799 1.00 3.12 C ATOM 303 C ALA A 22 15.544 -11.898 -6.092 1.00 1.44 C ATOM 304 O ALA A 22 14.614 -11.978 -6.895 1.00 35.51 O ATOM 305 CB ALA A 22 16.568 -13.819 -4.860 1.00 41.01 C ATOM 0 H ALA A 22 13.931 -14.006 -5.175 1.00 51.33 H new ATOM 0 HA ALA A 22 15.785 -12.034 -3.979 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.551 -13.391 -5.056 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.587 -14.351 -3.909 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.309 -14.513 -5.659 1.00 41.01 H new ATOM 311 N CYS A 23 16.602 -11.120 -6.288 1.00 21.01 N ATOM 312 CA CYS A 23 16.736 -10.296 -7.484 1.00 23.22 C ATOM 313 C CYS A 23 17.935 -10.737 -8.318 1.00 64.21 C ATOM 314 O CYS A 23 19.013 -10.996 -7.784 1.00 75.42 O ATOM 315 CB CYS A 23 16.884 -8.823 -7.099 1.00 63.31 C ATOM 316 SG CYS A 23 15.360 -7.845 -7.301 1.00 53.32 S ATOM 0 H CYS A 23 17.381 -11.042 -5.634 1.00 21.01 H new ATOM 0 HA CYS A 23 15.834 -10.420 -8.083 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.208 -8.761 -6.060 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.672 -8.377 -7.706 1.00 63.31 H new ATOM 321 N SER A 24 17.737 -10.821 -9.630 1.00 62.22 N ATOM 322 CA SER A 24 18.800 -11.235 -10.538 1.00 42.32 C ATOM 323 C SER A 24 19.131 -10.123 -11.529 1.00 4.53 C ATOM 324 O SER A 24 18.328 -9.794 -12.401 1.00 35.33 O ATOM 325 CB SER A 24 18.391 -12.500 -11.294 1.00 23.52 C ATOM 326 OG SER A 24 19.370 -13.516 -11.156 1.00 60.13 O ATOM 0 H SER A 24 16.851 -10.608 -10.087 1.00 62.22 H new ATOM 0 HA SER A 24 19.689 -11.447 -9.944 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.434 -12.859 -10.917 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.250 -12.267 -12.350 1.00 23.52 H new ATOM 0 HG SER A 24 19.084 -14.315 -11.647 1.00 60.13 H new ATOM 332 N SER A 25 20.322 -9.547 -11.386 1.00 53.21 N ATOM 333 CA SER A 25 20.760 -8.469 -12.265 1.00 62.51 C ATOM 334 C SER A 25 21.063 -8.998 -13.664 1.00 52.10 C ATOM 335 O SER A 25 21.044 -8.249 -14.640 1.00 0.11 O ATOM 336 CB SER A 25 21.998 -7.783 -11.686 1.00 3.21 C ATOM 337 OG SER A 25 23.157 -8.577 -11.876 1.00 24.10 O ATOM 0 H SER A 25 21.000 -9.809 -10.670 1.00 53.21 H new ATOM 0 HA SER A 25 19.952 -7.741 -12.339 1.00 62.51 H new ATOM 0 HB2 SER A 25 22.136 -6.812 -12.163 1.00 3.21 H new ATOM 0 HB3 SER A 25 21.851 -7.598 -10.622 1.00 3.21 H new ATOM 0 HG SER A 25 23.935 -8.116 -11.499 1.00 24.10 H new ATOM 343 N ARG A 26 21.343 -10.294 -13.752 1.00 62.31 N ATOM 344 CA ARG A 26 21.652 -10.924 -15.029 1.00 24.03 C ATOM 345 C ARG A 26 20.576 -10.609 -16.065 1.00 71.54 C ATOM 346 O ARG A 26 20.882 -10.225 -17.194 1.00 33.12 O ATOM 347 CB ARG A 26 21.782 -12.439 -14.857 1.00 32.33 C ATOM 348 CG ARG A 26 22.358 -13.143 -16.075 1.00 34.31 C ATOM 349 CD ARG A 26 22.575 -14.624 -15.810 1.00 74.15 C ATOM 350 NE ARG A 26 21.349 -15.289 -15.378 1.00 34.12 N ATOM 351 CZ ARG A 26 21.245 -16.603 -15.209 1.00 62.23 C ATOM 352 NH1 ARG A 26 22.291 -17.387 -15.435 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 20.096 -17.134 -14.814 1.00 25.53 N ATOM 0 H ARG A 26 21.362 -10.928 -12.953 1.00 62.31 H new ATOM 0 HA ARG A 26 22.602 -10.523 -15.383 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.416 -12.645 -13.995 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.800 -12.857 -14.637 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.683 -13.019 -16.922 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.305 -12.679 -16.351 1.00 34.31 H new ATOM 0 HD2 ARG A 26 22.947 -15.103 -16.715 1.00 74.15 H new ATOM 0 HD3 ARG A 26 23.342 -14.747 -15.046 1.00 74.15 H new ATOM 0 HE ARG A 26 20.527 -14.713 -15.196 1.00 34.12 H new ATOM 0 HH11 ARG A 26 23.176 -16.981 -15.739 1.00 4.20 H new ATOM 0 HH12 ARG A 26 22.210 -18.395 -15.305 1.00 4.20 H new ATOM 0 HH21 ARG A 26 19.290 -16.534 -14.639 1.00 25.53 H new ATOM 0 HH22 ARG A 26 20.018 -18.143 -14.685 1.00 25.53 H new ATOM 367 N ASP A 27 19.318 -10.775 -15.672 1.00 53.53 N ATOM 368 CA ASP A 27 18.198 -10.508 -16.566 1.00 64.32 C ATOM 369 C ASP A 27 17.351 -9.349 -16.046 1.00 51.53 C ATOM 370 O ASP A 27 16.377 -8.944 -16.681 1.00 70.30 O ATOM 371 CB ASP A 27 17.331 -11.758 -16.720 1.00 24.43 C ATOM 372 CG ASP A 27 17.443 -12.373 -18.102 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.342 -13.214 -18.307 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.629 -12.014 -18.977 1.00 34.43 O1- ATOM 0 H ASP A 27 19.049 -11.093 -14.741 1.00 53.53 H new ATOM 0 HA ASP A 27 18.602 -10.232 -17.540 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.625 -12.495 -15.973 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.290 -11.501 -16.523 1.00 24.43 H new ATOM 379 N LYS A 28 17.730 -8.821 -14.887 1.00 24.22 N ATOM 380 CA LYS A 28 17.008 -7.709 -14.281 1.00 42.13 C ATOM 381 C LYS A 28 15.549 -8.081 -14.028 1.00 72.43 C ATOM 382 O LYS A 28 14.637 -7.369 -14.447 1.00 12.12 O ATOM 383 CB LYS A 28 17.081 -6.474 -15.181 1.00 42.20 C ATOM 384 CG LYS A 28 18.370 -5.685 -15.027 1.00 61.11 C ATOM 385 CD LYS A 28 18.221 -4.266 -15.548 1.00 63.24 C ATOM 386 CE LYS A 28 19.184 -3.313 -14.857 1.00 34.52 C ATOM 387 NZ LYS A 28 18.848 -1.889 -15.131 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.533 -9.146 -14.349 1.00 24.22 H new ATOM 0 HA LYS A 28 17.479 -7.482 -13.325 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.977 -6.785 -16.220 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.237 -5.822 -14.958 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.658 -5.659 -13.976 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.173 -6.189 -15.566 1.00 61.11 H new ATOM 0 HD2 LYS A 28 18.402 -4.251 -16.623 1.00 63.24 H new ATOM 0 HD3 LYS A 28 17.197 -3.926 -15.392 1.00 63.24 H new ATOM 0 HE2 LYS A 28 19.162 -3.491 -13.782 1.00 34.52 H new ATOM 0 HE3 LYS A 28 20.201 -3.517 -15.193 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 19.528 -1.272 -14.642 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 18.894 -1.712 -16.155 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 17.887 -1.687 -14.787 1.00 25.10 H new ATOM 401 N TRP A 29 15.339 -9.197 -13.339 1.00 31.41 N ATOM 402 CA TRP A 29 13.992 -9.661 -13.029 1.00 42.43 C ATOM 403 C TRP A 29 13.906 -10.161 -11.591 1.00 31.51 C ATOM 404 O TRP A 29 14.865 -10.053 -10.827 1.00 3.13 O ATOM 405 CB TRP A 29 13.579 -10.773 -13.995 1.00 32.13 C ATOM 406 CG TRP A 29 14.569 -11.895 -14.067 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.561 -12.172 -13.169 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.664 -12.890 -15.092 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.267 -13.279 -13.575 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.735 -13.740 -14.750 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.946 -13.149 -16.262 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.106 -14.824 -15.540 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.315 -14.227 -17.045 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.386 -15.054 -16.681 1.00 64.04 C ATOM 0 H TRP A 29 16.084 -9.797 -12.985 1.00 31.41 H new ATOM 0 HA TRP A 29 13.309 -8.819 -13.142 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.612 -11.171 -13.688 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.448 -10.349 -14.991 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.761 -11.604 -12.272 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.059 -13.691 -13.081 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.118 -12.519 -16.550 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.933 -15.461 -15.263 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.768 -14.435 -17.953 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.648 -15.889 -17.313 1.00 64.04 H new ATOM 425 N CYS A 30 12.751 -10.708 -11.229 1.00 44.54 N ATOM 426 CA CYS A 30 12.539 -11.226 -9.882 1.00 1.53 C ATOM 427 C CYS A 30 12.810 -12.726 -9.826 1.00 31.32 C ATOM 428 O CYS A 30 12.933 -13.385 -10.859 1.00 74.25 O ATOM 429 CB CYS A 30 11.107 -10.938 -9.423 1.00 64.32 C ATOM 430 SG CYS A 30 10.892 -9.309 -8.638 1.00 55.01 S ATOM 0 H CYS A 30 11.947 -10.804 -11.849 1.00 44.54 H new ATOM 0 HA CYS A 30 13.237 -10.724 -9.212 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.441 -11.006 -10.283 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.800 -11.712 -8.720 1.00 64.32 H new ATOM 435 N LYS A 31 12.904 -13.260 -8.614 1.00 1.34 N ATOM 436 CA LYS A 31 13.161 -14.682 -8.421 1.00 53.31 C ATOM 437 C LYS A 31 12.374 -15.220 -7.229 1.00 30.41 C ATOM 438 O LYS A 31 12.120 -14.499 -6.265 1.00 2.12 O ATOM 439 CB LYS A 31 14.657 -14.928 -8.211 1.00 64.22 C ATOM 440 CG LYS A 31 15.535 -14.254 -9.251 1.00 62.34 C ATOM 441 CD LYS A 31 15.394 -14.915 -10.613 1.00 21.52 C ATOM 442 CE LYS A 31 16.592 -15.796 -10.931 1.00 41.12 C ATOM 443 NZ LYS A 31 16.323 -17.229 -10.629 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.806 -12.729 -7.749 1.00 1.34 H new ATOM 0 HA LYS A 31 12.835 -15.209 -9.318 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.940 -14.570 -7.221 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.846 -16.001 -8.228 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.267 -13.200 -9.327 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.576 -14.295 -8.931 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.484 -15.514 -10.635 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.290 -14.149 -11.381 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.852 -15.689 -11.984 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.454 -15.459 -10.355 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.164 -17.796 -10.859 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.100 -17.335 -9.619 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.517 -17.558 -11.198 1.00 11.43 H new ATOM 457 N VAL A 32 11.994 -16.492 -7.302 1.00 34.04 N ATOM 458 CA VAL A 32 11.240 -17.127 -6.228 1.00 65.25 C ATOM 459 C VAL A 32 11.871 -18.454 -5.824 1.00 2.32 C ATOM 460 O VAL A 32 12.206 -19.280 -6.675 1.00 22.20 O ATOM 461 CB VAL A 32 9.776 -17.371 -6.639 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.704 -18.339 -7.810 1.00 11.10 C ATOM 463 CG2 VAL A 32 8.970 -17.890 -5.458 1.00 60.31 C ATOM 0 H VAL A 32 12.196 -17.103 -8.094 1.00 34.04 H new ATOM 0 HA VAL A 32 11.262 -16.444 -5.379 1.00 65.25 H new ATOM 0 HB VAL A 32 9.343 -16.422 -6.956 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.662 -18.499 -8.086 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.245 -17.923 -8.660 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.154 -19.290 -7.524 1.00 11.10 H new ATOM 0 HG21 VAL A 32 7.938 -18.057 -5.767 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.400 -18.828 -5.108 1.00 60.31 H new ATOM 0 HG23 VAL A 32 8.993 -17.157 -4.651 1.00 60.31 H new ATOM 473 N LEU A 33 12.029 -18.656 -4.520 1.00 35.50 N ATOM 474 CA LEU A 33 12.620 -19.884 -4.001 1.00 75.13 C ATOM 475 C LEU A 33 11.702 -21.077 -4.251 1.00 13.13 C ATOM 476 O LEU A 33 10.486 -20.986 -4.075 1.00 43.41 O ATOM 477 CB LEU A 33 12.900 -19.746 -2.504 1.00 4.12 C ATOM 478 CG LEU A 33 13.852 -18.620 -2.101 1.00 42.40 C ATOM 479 CD1 LEU A 33 13.548 -18.145 -0.689 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.298 -19.078 -2.212 1.00 62.44 C ATOM 0 H LEU A 33 11.756 -17.984 -3.803 1.00 35.50 H new ATOM 0 HA LEU A 33 13.560 -20.056 -4.525 1.00 75.13 H new ATOM 0 HB2 LEU A 33 11.951 -19.594 -1.990 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.311 -20.689 -2.143 1.00 4.12 H new ATOM 0 HG LEU A 33 13.704 -17.783 -2.784 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.235 -17.343 -0.419 1.00 61.02 H new ATOM 0 HD12 LEU A 33 12.524 -17.776 -0.642 1.00 61.02 H new ATOM 0 HD13 LEU A 33 13.667 -18.975 0.008 1.00 61.02 H new ATOM 0 HD21 LEU A 33 15.961 -18.263 -1.921 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.461 -19.931 -1.553 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.510 -19.368 -3.241 1.00 62.44 H new