USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 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 Set 1.1: A 12 SER OG : rot 170:sc= 0.243 USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=0.24,f=0.24) USER MOD Single : A 9 SER OG : rot 150:sc= -0.523 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.457 X(o=-0.46,f=-0.59) 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+ -159:sc= -0.0636 (180deg=-0.36) USER MOD Single : A 32 LYS NZ :NH3+ 148:sc= -0.439 (180deg=-1.58!) 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 9.196 -4.687 -3.594 1.00 15.03 N ATOM 40 CA CYS A 4 10.287 -5.573 -3.209 1.00 24.40 C ATOM 41 C CYS A 4 11.097 -6.002 -4.430 1.00 61.04 C ATOM 42 O CYS A 4 10.583 -6.034 -5.549 1.00 31.30 O ATOM 43 CB CYS A 4 9.740 -6.808 -2.489 1.00 23.53 C ATOM 44 SG CYS A 4 8.568 -7.789 -3.480 1.00 51.24 S ATOM 0 HA CYS A 4 10.943 -5.026 -2.532 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.575 -7.445 -2.198 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.246 -6.491 -1.571 1.00 23.53 H new ATOM 49 N LEU A 5 12.365 -6.328 -4.207 1.00 5.44 N ATOM 50 CA LEU A 5 13.246 -6.754 -5.289 1.00 45.40 C ATOM 51 C LEU A 5 12.958 -8.198 -5.689 1.00 74.35 C ATOM 52 O LEU A 5 12.539 -9.010 -4.865 1.00 34.53 O ATOM 53 CB LEU A 5 14.709 -6.613 -4.865 1.00 64.42 C ATOM 54 CG LEU A 5 15.216 -5.184 -4.669 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.608 -5.190 -4.058 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.215 -4.431 -5.992 1.00 34.22 C ATOM 0 H LEU A 5 12.806 -6.306 -3.288 1.00 5.44 H new ATOM 0 HA LEU A 5 13.059 -6.114 -6.151 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.850 -7.158 -3.932 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.332 -7.099 -5.616 1.00 64.42 H new ATOM 0 HG LEU A 5 14.543 -4.672 -3.982 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.952 -4.164 -3.926 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.578 -5.690 -3.090 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.293 -5.720 -4.719 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.579 -3.416 -5.833 1.00 34.22 H new ATOM 0 HD22 LEU A 5 15.865 -4.942 -6.702 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.201 -4.395 -6.389 1.00 34.22 H new ATOM 68 N GLY A 6 13.188 -8.511 -6.961 1.00 43.11 N ATOM 69 CA GLY A 6 12.950 -9.856 -7.448 1.00 71.22 C ATOM 70 C GLY A 6 14.106 -10.792 -7.159 1.00 54.34 C ATOM 71 O GLY A 6 14.792 -10.647 -6.147 1.00 31.32 O ATOM 0 H GLY A 6 13.535 -7.856 -7.662 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.044 -10.250 -6.988 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.773 -9.824 -8.523 1.00 71.22 H new ATOM 75 N ALA A 7 14.324 -11.755 -8.048 1.00 64.43 N ATOM 76 CA ALA A 7 15.407 -12.717 -7.884 1.00 33.11 C ATOM 77 C ALA A 7 16.674 -12.241 -8.587 1.00 0.15 C ATOM 78 O ALA A 7 16.612 -11.608 -9.640 1.00 31.34 O ATOM 79 CB ALA A 7 14.987 -14.079 -8.413 1.00 5.04 C ATOM 0 H ALA A 7 13.764 -11.890 -8.890 1.00 64.43 H new ATOM 0 HA ALA A 7 15.625 -12.805 -6.820 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.805 -14.787 -8.284 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.114 -14.429 -7.863 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.741 -13.998 -9.472 1.00 5.04 H new ATOM 85 N PHE A 8 17.824 -12.552 -7.997 1.00 61.13 N ATOM 86 CA PHE A 8 19.107 -12.155 -8.565 1.00 53.23 C ATOM 87 C PHE A 8 19.199 -10.638 -8.693 1.00 53.41 C ATOM 88 O PHE A 8 19.975 -10.118 -9.494 1.00 72.43 O ATOM 89 CB PHE A 8 19.305 -12.807 -9.935 1.00 12.21 C ATOM 90 CG PHE A 8 19.899 -14.184 -9.863 1.00 51.33 C ATOM 91 CD1 PHE A 8 19.430 -15.109 -8.945 1.00 43.12 C ATOM 92 CD2 PHE A 8 20.928 -14.554 -10.715 1.00 3.32 C ATOM 93 CE1 PHE A 8 19.976 -16.377 -8.876 1.00 73.43 C ATOM 94 CE2 PHE A 8 21.478 -15.821 -10.650 1.00 52.11 C ATOM 95 CZ PHE A 8 21.000 -16.733 -9.732 1.00 0.23 C ATOM 0 H PHE A 8 17.893 -13.078 -7.126 1.00 61.13 H new ATOM 0 HA PHE A 8 19.895 -12.493 -7.892 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.343 -12.861 -10.445 1.00 12.21 H new ATOM 0 HB3 PHE A 8 19.952 -12.172 -10.541 1.00 12.21 H new ATOM 0 HD1 PHE A 8 18.628 -14.836 -8.275 1.00 43.12 H new ATOM 0 HD2 PHE A 8 21.304 -13.845 -11.437 1.00 3.32 H new ATOM 0 HE1 PHE A 8 19.603 -17.088 -8.154 1.00 73.43 H new ATOM 0 HE2 PHE A 8 22.281 -16.096 -11.317 1.00 52.11 H new ATOM 0 HZ PHE A 8 21.426 -17.724 -9.683 1.00 0.23 H new ATOM 105 N SER A 9 18.400 -9.932 -7.897 1.00 22.20 N ATOM 106 CA SER A 9 18.388 -8.475 -7.925 1.00 51.31 C ATOM 107 C SER A 9 19.443 -7.905 -6.982 1.00 74.03 C ATOM 108 O SER A 9 19.812 -8.535 -5.990 1.00 32.23 O ATOM 109 CB SER A 9 17.005 -7.949 -7.537 1.00 64.22 C ATOM 110 OG SER A 9 16.815 -6.624 -8.002 1.00 3.42 O ATOM 0 H SER A 9 17.753 -10.346 -7.226 1.00 22.20 H new ATOM 0 HA SER A 9 18.621 -8.153 -8.940 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.235 -8.598 -7.954 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.893 -7.977 -6.453 1.00 64.22 H new ATOM 0 HG SER A 9 15.864 -6.476 -8.188 1.00 3.42 H new ATOM 116 N ARG A 10 19.927 -6.709 -7.299 1.00 21.50 N ATOM 117 CA ARG A 10 20.941 -6.053 -6.482 1.00 1.45 C ATOM 118 C ARG A 10 20.435 -5.833 -5.060 1.00 4.24 C ATOM 119 O ARG A 10 19.398 -5.204 -4.848 1.00 51.14 O ATOM 120 CB ARG A 10 21.342 -4.715 -7.105 1.00 63.24 C ATOM 121 CG ARG A 10 22.501 -4.819 -8.083 1.00 34.44 C ATOM 122 CD ARG A 10 22.452 -3.715 -9.125 1.00 13.15 C ATOM 123 NE ARG A 10 21.483 -4.001 -10.181 1.00 71.02 N ATOM 124 CZ ARG A 10 21.280 -3.208 -11.227 1.00 12.44 C ATOM 125 NH1 ARG A 10 21.976 -2.087 -11.358 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 20.381 -3.537 -12.146 1.00 4.11 N ATOM 0 H ARG A 10 19.633 -6.174 -8.116 1.00 21.50 H new ATOM 0 HA ARG A 10 21.815 -6.703 -6.442 1.00 1.45 H new ATOM 0 HB2 ARG A 10 20.480 -4.292 -7.621 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.611 -4.020 -6.310 1.00 63.24 H new ATOM 0 HG2 ARG A 10 23.444 -4.765 -7.538 1.00 34.44 H new ATOM 0 HG3 ARG A 10 22.474 -5.790 -8.578 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.194 -2.772 -8.642 1.00 13.15 H new ATOM 0 HD3 ARG A 10 23.441 -3.588 -9.565 1.00 13.15 H new ATOM 0 HE ARG A 10 20.932 -4.857 -10.111 1.00 71.02 H new ATOM 0 HH11 ARG A 10 22.669 -1.832 -10.655 1.00 64.32 H new ATOM 0 HH12 ARG A 10 21.818 -1.480 -12.162 1.00 64.32 H new ATOM 0 HH21 ARG A 10 19.845 -4.400 -12.049 1.00 4.11 H new ATOM 0 HH22 ARG A 10 20.226 -2.927 -12.949 1.00 4.11 H new ATOM 140 N CYS A 11 21.174 -6.358 -4.087 1.00 2.53 N ATOM 141 CA CYS A 11 20.801 -6.221 -2.685 1.00 12.20 C ATOM 142 C CYS A 11 21.990 -6.513 -1.774 1.00 32.42 C ATOM 143 O CYS A 11 22.912 -7.236 -2.153 1.00 2.01 O ATOM 144 CB CYS A 11 19.644 -7.163 -2.349 1.00 35.01 C ATOM 145 SG CYS A 11 20.115 -8.920 -2.267 1.00 42.22 S ATOM 0 H CYS A 11 22.035 -6.882 -4.245 1.00 2.53 H new ATOM 0 HA CYS A 11 20.483 -5.192 -2.519 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.216 -6.868 -1.391 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.862 -7.042 -3.099 1.00 35.01 H new ATOM 150 N SER A 12 21.962 -5.947 -0.572 1.00 44.13 N ATOM 151 CA SER A 12 23.038 -6.144 0.391 1.00 23.44 C ATOM 152 C SER A 12 22.627 -7.143 1.470 1.00 50.32 C ATOM 153 O SER A 12 21.444 -7.401 1.695 1.00 64.41 O ATOM 154 CB SER A 12 23.425 -4.812 1.035 1.00 4.52 C ATOM 155 OG SER A 12 23.557 -4.944 2.441 1.00 71.50 O ATOM 0 H SER A 12 21.205 -5.348 -0.242 1.00 44.13 H new ATOM 0 HA SER A 12 23.900 -6.546 -0.142 1.00 23.44 H new ATOM 0 HB2 SER A 12 24.364 -4.458 0.610 1.00 4.52 H new ATOM 0 HB3 SER A 12 22.669 -4.061 0.807 1.00 4.52 H new ATOM 0 HG SER A 12 23.958 -4.129 2.810 1.00 71.50 H new ATOM 161 N PRO A 13 23.626 -7.720 2.153 1.00 32.44 N ATOM 162 CA PRO A 13 23.394 -8.698 3.220 1.00 4.52 C ATOM 163 C PRO A 13 22.777 -8.067 4.463 1.00 24.03 C ATOM 164 O PRO A 13 22.002 -8.703 5.177 1.00 34.20 O ATOM 165 CB PRO A 13 24.797 -9.226 3.529 1.00 1.50 C ATOM 166 CG PRO A 13 25.714 -8.127 3.117 1.00 21.34 C ATOM 167 CD PRO A 13 25.059 -7.460 1.939 1.00 13.32 C ATOM 0 HA PRO A 13 22.689 -9.472 2.916 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.908 -9.458 4.588 1.00 1.50 H new ATOM 0 HB3 PRO A 13 25.005 -10.143 2.978 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.865 -7.419 3.932 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.695 -8.518 2.848 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.274 -6.392 1.911 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.407 -7.880 0.995 1.00 13.32 H new ATOM 175 N LYS A 14 23.125 -6.809 4.717 1.00 41.42 N ATOM 176 CA LYS A 14 22.605 -6.089 5.873 1.00 5.21 C ATOM 177 C LYS A 14 21.333 -5.329 5.513 1.00 64.44 C ATOM 178 O LYS A 14 20.402 -5.245 6.312 1.00 61.31 O ATOM 179 CB LYS A 14 23.658 -5.117 6.410 1.00 12.11 C ATOM 180 CG LYS A 14 25.010 -5.762 6.657 1.00 71.10 C ATOM 181 CD LYS A 14 25.993 -4.780 7.273 1.00 64.24 C ATOM 182 CE LYS A 14 27.403 -5.348 7.307 1.00 1.43 C ATOM 183 NZ LYS A 14 27.570 -6.351 8.396 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.766 -6.267 4.137 1.00 41.42 H new ATOM 0 HA LYS A 14 22.365 -6.819 6.646 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.780 -4.298 5.701 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.297 -4.681 7.342 1.00 12.11 H new ATOM 0 HG2 LYS A 14 24.889 -6.620 7.318 1.00 71.10 H new ATOM 0 HG3 LYS A 14 25.412 -6.138 5.716 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.988 -3.852 6.702 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.675 -4.533 8.286 1.00 64.24 H new ATOM 0 HE2 LYS A 14 27.631 -5.812 6.347 1.00 1.43 H new ATOM 0 HE3 LYS A 14 28.118 -4.537 7.447 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.544 -6.715 8.386 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.377 -5.902 9.314 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 26.905 -7.137 8.249 1.00 63.32 H new ATOM 197 N ASN A 15 21.300 -4.778 4.303 1.00 2.35 N ATOM 198 CA ASN A 15 20.141 -4.025 3.837 1.00 32.43 C ATOM 199 C ASN A 15 19.371 -4.811 2.780 1.00 2.33 C ATOM 200 O ASN A 15 18.851 -4.239 1.822 1.00 70.43 O ATOM 201 CB ASN A 15 20.580 -2.675 3.266 1.00 44.44 C ATOM 202 CG ASN A 15 21.305 -1.822 4.289 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.679 -1.140 5.101 1.00 20.01 O ATOM 204 ND2 ASN A 15 22.631 -1.857 4.255 1.00 61.41 N ATOM 0 H ASN A 15 22.062 -4.839 3.628 1.00 2.35 H new ATOM 0 HA ASN A 15 19.483 -3.855 4.689 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.232 -2.841 2.408 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.705 -2.136 2.902 1.00 44.44 H new ATOM 0 HD21 ASN A 15 23.173 -1.304 4.919 1.00 61.41 H new ATOM 0 HD22 ASN A 15 23.108 -2.437 3.565 1.00 61.41 H new ATOM 211 N ASP A 16 19.303 -6.125 2.962 1.00 23.54 N ATOM 212 CA ASP A 16 18.594 -6.990 2.025 1.00 0.22 C ATOM 213 C ASP A 16 17.125 -6.595 1.924 1.00 55.13 C ATOM 214 O ASP A 16 16.379 -6.676 2.900 1.00 12.30 O ATOM 215 CB ASP A 16 18.713 -8.453 2.459 1.00 1.04 C ATOM 216 CG ASP A 16 17.597 -9.314 1.901 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.042 -10.131 2.664 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.280 -9.172 0.701 1.00 74.24 O1- ATOM 0 H ASP A 16 19.729 -6.615 3.749 1.00 23.54 H new ATOM 0 HA ASP A 16 19.051 -6.871 1.043 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.673 -8.850 2.130 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.701 -8.508 3.548 1.00 1.04 H new ATOM 223 N LYS A 17 16.714 -6.163 0.736 1.00 65.31 N ATOM 224 CA LYS A 17 15.333 -5.754 0.506 1.00 64.42 C ATOM 225 C LYS A 17 14.743 -6.485 -0.695 1.00 34.21 C ATOM 226 O LYS A 17 14.492 -5.883 -1.740 1.00 64.44 O ATOM 227 CB LYS A 17 15.259 -4.242 0.283 1.00 0.12 C ATOM 228 CG LYS A 17 13.841 -3.720 0.124 1.00 64.12 C ATOM 229 CD LYS A 17 13.355 -3.033 1.390 1.00 20.23 C ATOM 230 CE LYS A 17 13.102 -1.551 1.157 1.00 73.15 C ATOM 231 NZ LYS A 17 11.925 -1.062 1.926 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.318 -6.087 -0.083 1.00 65.31 H new ATOM 0 HA LYS A 17 14.750 -6.014 1.390 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.732 -3.735 1.124 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.834 -3.986 -0.607 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.802 -3.019 -0.710 1.00 64.12 H new ATOM 0 HG3 LYS A 17 13.174 -4.546 -0.122 1.00 64.12 H new ATOM 0 HD2 LYS A 17 12.438 -3.510 1.735 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.096 -3.157 2.180 1.00 20.23 H new ATOM 0 HE2 LYS A 17 13.986 -0.982 1.445 1.00 73.15 H new ATOM 0 HE3 LYS A 17 12.941 -1.373 0.094 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 11.786 -0.048 1.740 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 11.076 -1.587 1.633 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.089 -1.208 2.942 1.00 54.54 H new ATOM 245 N CYS A 18 14.521 -7.786 -0.540 1.00 52.13 N ATOM 246 CA CYS A 18 13.959 -8.599 -1.612 1.00 72.21 C ATOM 247 C CYS A 18 12.641 -9.236 -1.177 1.00 34.33 C ATOM 248 O CYS A 18 12.371 -9.378 0.016 1.00 62.51 O ATOM 249 CB CYS A 18 14.951 -9.688 -2.028 1.00 73.01 C ATOM 250 SG CYS A 18 16.540 -9.048 -2.647 1.00 71.41 S ATOM 0 H CYS A 18 14.722 -8.300 0.318 1.00 52.13 H new ATOM 0 HA CYS A 18 13.765 -7.948 -2.465 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.141 -10.337 -1.173 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.494 -10.305 -2.802 1.00 73.01 H new ATOM 255 N CYS A 19 11.825 -9.618 -2.153 1.00 63.21 N ATOM 256 CA CYS A 19 10.536 -10.239 -1.874 1.00 44.14 C ATOM 257 C CYS A 19 10.680 -11.349 -0.836 1.00 14.12 C ATOM 258 O CYS A 19 11.778 -11.830 -0.555 1.00 31.31 O ATOM 259 CB CYS A 19 9.929 -10.803 -3.160 1.00 3.51 C ATOM 260 SG CYS A 19 8.660 -9.735 -3.914 1.00 44.04 S ATOM 0 H CYS A 19 12.034 -9.508 -3.145 1.00 63.21 H new ATOM 0 HA CYS A 19 9.872 -9.474 -1.472 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.727 -10.968 -3.884 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.488 -11.776 -2.945 1.00 3.51 H new ATOM 265 N PRO A 20 9.546 -11.766 -0.254 1.00 65.15 N ATOM 266 CA PRO A 20 9.520 -12.824 0.760 1.00 40.34 C ATOM 267 C PRO A 20 9.839 -14.195 0.174 1.00 73.01 C ATOM 268 O PRO A 20 9.786 -14.391 -1.039 1.00 33.22 O ATOM 269 CB PRO A 20 8.080 -12.785 1.276 1.00 54.43 C ATOM 270 CG PRO A 20 7.289 -12.211 0.150 1.00 61.04 C ATOM 271 CD PRO A 20 8.203 -11.237 -0.541 1.00 23.22 C ATOM 0 HA PRO A 20 10.269 -12.665 1.535 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.727 -13.782 1.540 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.997 -12.170 2.172 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.961 -12.993 -0.535 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.392 -11.712 0.517 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.009 -11.195 -1.613 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.079 -10.226 -0.154 1.00 23.22 H new ATOM 279 N ASN A 21 10.170 -15.143 1.046 1.00 13.42 N ATOM 280 CA ASN A 21 10.498 -16.497 0.615 1.00 73.53 C ATOM 281 C ASN A 21 11.805 -16.516 -0.172 1.00 64.44 C ATOM 282 O ASN A 21 12.094 -17.471 -0.893 1.00 42.22 O ATOM 283 CB ASN A 21 9.366 -17.071 -0.239 1.00 30.11 C ATOM 284 CG ASN A 21 7.997 -16.647 0.254 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.302 -15.869 -0.401 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.602 -17.157 1.415 1.00 51.34 N ATOM 0 H ASN A 21 10.218 -14.998 2.055 1.00 13.42 H new ATOM 0 HA ASN A 21 10.622 -17.115 1.504 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.494 -16.747 -1.272 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.429 -18.159 -0.237 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.690 -16.908 1.798 1.00 51.34 H new ATOM 0 HD22 ASN A 21 8.211 -17.798 1.924 1.00 51.34 H new ATOM 293 N TYR A 22 12.590 -15.455 -0.029 1.00 12.41 N ATOM 294 CA TYR A 22 13.866 -15.348 -0.727 1.00 11.44 C ATOM 295 C TYR A 22 15.021 -15.231 0.263 1.00 73.44 C ATOM 296 O TYR A 22 14.826 -15.313 1.475 1.00 50.23 O ATOM 297 CB TYR A 22 13.858 -14.139 -1.665 1.00 14.02 C ATOM 298 CG TYR A 22 13.076 -14.365 -2.938 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.795 -13.851 -3.092 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.619 -15.095 -3.990 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.077 -14.056 -4.254 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.908 -15.303 -5.157 1.00 52.44 C ATOM 303 CZ TYR A 22 11.638 -14.783 -5.284 1.00 22.05 C ATOM 304 OH TYR A 22 10.926 -14.988 -6.443 1.00 65.51 O ATOM 0 H TYR A 22 12.366 -14.656 0.564 1.00 12.41 H new ATOM 0 HA TYR A 22 14.007 -16.255 -1.315 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.437 -13.283 -1.137 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.886 -13.882 -1.921 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.352 -13.281 -2.289 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.613 -15.506 -3.893 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.082 -13.649 -4.356 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.346 -15.870 -5.965 1.00 52.44 H new ATOM 0 HH TYR A 22 11.464 -15.518 -7.068 1.00 65.51 H new ATOM 314 N LYS A 23 16.225 -15.037 -0.265 1.00 21.22 N ATOM 315 CA LYS A 23 17.414 -14.906 0.569 1.00 43.42 C ATOM 316 C LYS A 23 18.492 -14.096 -0.143 1.00 72.43 C ATOM 317 O LYS A 23 18.690 -14.233 -1.350 1.00 20.52 O ATOM 318 CB LYS A 23 17.958 -16.288 0.937 1.00 11.31 C ATOM 319 CG LYS A 23 19.160 -16.241 1.865 1.00 33.23 C ATOM 320 CD LYS A 23 19.879 -17.579 1.916 1.00 41.41 C ATOM 321 CE LYS A 23 20.922 -17.694 0.815 1.00 31.43 C ATOM 322 NZ LYS A 23 21.692 -18.965 0.911 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.403 -14.967 -1.267 1.00 21.22 H new ATOM 0 HA LYS A 23 17.132 -14.379 1.480 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.166 -16.867 1.412 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.235 -16.815 0.024 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.851 -15.468 1.528 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.836 -15.963 2.868 1.00 33.23 H new ATOM 0 HD2 LYS A 23 20.359 -17.698 2.887 1.00 41.41 H new ATOM 0 HD3 LYS A 23 19.154 -18.387 1.817 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.432 -17.639 -0.157 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.608 -16.849 0.874 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 22.392 -19.005 0.143 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 22.181 -19.006 1.828 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 21.041 -19.772 0.829 1.00 23.23 H new ATOM 336 N CYS A 24 19.188 -13.253 0.612 1.00 63.23 N ATOM 337 CA CYS A 24 20.247 -12.421 0.053 1.00 2.45 C ATOM 338 C CYS A 24 21.619 -12.910 0.507 1.00 24.42 C ATOM 339 O CYS A 24 21.968 -12.811 1.683 1.00 51.04 O ATOM 340 CB CYS A 24 20.051 -10.961 0.469 1.00 55.41 C ATOM 341 SG CYS A 24 20.978 -9.768 -0.548 1.00 21.31 S ATOM 0 H CYS A 24 19.038 -13.128 1.613 1.00 63.23 H new ATOM 0 HA CYS A 24 20.196 -12.493 -1.033 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.989 -10.719 0.417 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.353 -10.847 1.510 1.00 55.41 H new ATOM 346 N SER A 25 22.394 -13.439 -0.436 1.00 31.33 N ATOM 347 CA SER A 25 23.726 -13.948 -0.133 1.00 72.03 C ATOM 348 C SER A 25 24.785 -12.878 -0.380 1.00 5.10 C ATOM 349 O SER A 25 24.783 -12.214 -1.417 1.00 73.33 O ATOM 350 CB SER A 25 24.028 -15.185 -0.983 1.00 0.41 C ATOM 351 OG SER A 25 23.960 -16.367 -0.203 1.00 20.10 O ATOM 0 H SER A 25 22.122 -13.526 -1.415 1.00 31.33 H new ATOM 0 HA SER A 25 23.751 -14.224 0.921 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.317 -15.247 -1.807 1.00 0.41 H new ATOM 0 HB3 SER A 25 25.020 -15.093 -1.425 1.00 0.41 H new ATOM 0 HG SER A 25 24.155 -17.144 -0.768 1.00 20.10 H new ATOM 357 N SER A 26 25.690 -12.716 0.581 1.00 23.20 N ATOM 358 CA SER A 26 26.752 -11.724 0.471 1.00 12.01 C ATOM 359 C SER A 26 27.756 -12.120 -0.608 1.00 50.22 C ATOM 360 O SER A 26 28.499 -11.282 -1.120 1.00 13.35 O ATOM 361 CB SER A 26 27.468 -11.562 1.814 1.00 21.41 C ATOM 362 OG SER A 26 28.647 -12.346 1.861 1.00 74.42 O ATOM 0 H SER A 26 25.708 -13.259 1.444 1.00 23.20 H new ATOM 0 HA SER A 26 26.299 -10.773 0.191 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.719 -10.513 1.972 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.800 -11.855 2.624 1.00 21.41 H new ATOM 0 HG SER A 26 29.087 -12.224 2.728 1.00 74.42 H new ATOM 368 N LYS A 27 27.771 -13.404 -0.950 1.00 53.10 N ATOM 369 CA LYS A 27 28.681 -13.914 -1.969 1.00 72.13 C ATOM 370 C LYS A 27 28.564 -13.105 -3.257 1.00 61.11 C ATOM 371 O LYS A 27 29.532 -12.489 -3.704 1.00 23.34 O ATOM 372 CB LYS A 27 28.387 -15.389 -2.252 1.00 21.54 C ATOM 373 CG LYS A 27 29.585 -16.157 -2.783 1.00 55.42 C ATOM 374 CD LYS A 27 29.205 -17.568 -3.195 1.00 31.24 C ATOM 375 CE LYS A 27 30.271 -18.197 -4.079 1.00 22.55 C ATOM 376 NZ LYS A 27 30.357 -17.529 -5.407 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.163 -14.111 -0.536 1.00 53.10 H new ATOM 0 HA LYS A 27 29.699 -13.818 -1.592 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.039 -15.864 -1.335 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.573 -15.457 -2.974 1.00 21.54 H new ATOM 0 HG2 LYS A 27 30.007 -15.629 -3.638 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.361 -16.197 -2.018 1.00 55.42 H new ATOM 0 HD2 LYS A 27 29.060 -18.181 -2.306 1.00 31.24 H new ATOM 0 HD3 LYS A 27 28.254 -17.549 -3.727 1.00 31.24 H new ATOM 0 HE2 LYS A 27 31.238 -18.138 -3.580 1.00 22.55 H new ATOM 0 HE3 LYS A 27 30.049 -19.255 -4.219 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 30.809 -18.170 -6.090 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 29.401 -17.289 -5.738 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.922 -16.660 -5.323 1.00 0.24 H new ATOM 390 N ASP A 28 27.374 -13.111 -3.847 1.00 21.34 N ATOM 391 CA ASP A 28 27.130 -12.375 -5.082 1.00 70.10 C ATOM 392 C ASP A 28 26.382 -11.075 -4.802 1.00 12.41 C ATOM 393 O ASP A 28 26.279 -10.207 -5.669 1.00 75.54 O ATOM 394 CB ASP A 28 26.333 -13.235 -6.065 1.00 63.45 C ATOM 395 CG ASP A 28 27.227 -14.088 -6.944 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.517 -15.240 -6.557 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.636 -13.603 -8.020 1.00 40.51 O1- ATOM 0 H ASP A 28 26.563 -13.617 -3.490 1.00 21.34 H new ATOM 0 HA ASP A 28 28.095 -12.129 -5.526 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.652 -13.880 -5.510 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.719 -12.590 -6.693 1.00 63.45 H new ATOM 402 N LEU A 29 25.859 -10.950 -3.588 1.00 23.51 N ATOM 403 CA LEU A 29 25.118 -9.756 -3.193 1.00 34.44 C ATOM 404 C LEU A 29 23.845 -9.608 -4.021 1.00 22.52 C ATOM 405 O LEU A 29 23.536 -8.521 -4.510 1.00 72.13 O ATOM 406 CB LEU A 29 25.993 -8.513 -3.354 1.00 24.32 C ATOM 407 CG LEU A 29 27.407 -8.608 -2.777 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.334 -7.624 -3.474 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.389 -8.355 -1.277 1.00 33.24 C ATOM 0 H LEU A 29 25.934 -11.660 -2.860 1.00 23.51 H new ATOM 0 HA LEU A 29 24.838 -9.861 -2.145 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.070 -8.283 -4.417 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.485 -7.672 -2.882 1.00 24.32 H new ATOM 0 HG LEU A 29 27.783 -9.616 -2.951 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.335 -7.705 -3.051 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.371 -7.851 -4.539 1.00 70.11 H new ATOM 0 HD13 LEU A 29 27.961 -6.610 -3.332 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.403 -8.427 -0.884 1.00 33.24 H new ATOM 0 HD22 LEU A 29 26.993 -7.359 -1.081 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.758 -9.098 -0.790 1.00 33.24 H new ATOM 421 N TRP A 30 23.112 -10.704 -4.171 1.00 11.11 N ATOM 422 CA TRP A 30 21.871 -10.694 -4.938 1.00 2.03 C ATOM 423 C TRP A 30 20.784 -11.490 -4.224 1.00 15.11 C ATOM 424 O TRP A 30 20.972 -11.943 -3.095 1.00 12.24 O ATOM 425 CB TRP A 30 22.107 -11.270 -6.335 1.00 73.34 C ATOM 426 CG TRP A 30 22.675 -12.657 -6.318 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.794 -13.480 -5.236 1.00 31.43 C ATOM 428 CD2 TRP A 30 23.203 -13.380 -7.436 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.365 -14.672 -5.613 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.624 -14.636 -6.957 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.359 -13.089 -8.794 1.00 24.53 C ATOM 432 CZ2 TRP A 30 24.191 -15.597 -7.790 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.923 -14.045 -9.618 1.00 34.14 C ATOM 434 CH2 TRP A 30 24.332 -15.286 -9.115 1.00 3.11 C ATOM 0 H TRP A 30 23.354 -11.611 -3.772 1.00 11.11 H new ATOM 0 HA TRP A 30 21.538 -9.660 -5.030 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.164 -11.278 -6.881 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.785 -10.614 -6.881 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.485 -13.231 -4.231 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.564 -15.456 -4.992 1.00 5.31 H new ATOM 0 HE3 TRP A 30 23.045 -12.135 -9.192 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.508 -16.554 -7.404 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 24.050 -13.831 -10.669 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.767 -16.012 -9.786 1.00 3.11 H new ATOM 445 N CYS A 31 19.645 -11.656 -4.888 1.00 13.10 N ATOM 446 CA CYS A 31 18.526 -12.395 -4.317 1.00 53.23 C ATOM 447 C CYS A 31 18.505 -13.832 -4.832 1.00 60.33 C ATOM 448 O CYS A 31 18.860 -14.097 -5.980 1.00 73.22 O ATOM 449 CB CYS A 31 17.205 -11.702 -4.651 1.00 11.20 C ATOM 450 SG CYS A 31 17.220 -9.901 -4.378 1.00 42.54 S ATOM 0 H CYS A 31 19.473 -11.288 -5.824 1.00 13.10 H new ATOM 0 HA CYS A 31 18.652 -12.417 -3.235 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.958 -11.898 -5.694 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.412 -12.144 -4.047 1.00 11.20 H new ATOM 455 N LYS A 32 18.085 -14.755 -3.974 1.00 4.22 N ATOM 456 CA LYS A 32 18.015 -16.165 -4.341 1.00 23.14 C ATOM 457 C LYS A 32 16.740 -16.805 -3.800 1.00 33.41 C ATOM 458 O LYS A 32 16.329 -16.533 -2.673 1.00 61.31 O ATOM 459 CB LYS A 32 19.240 -16.913 -3.810 1.00 74.12 C ATOM 460 CG LYS A 32 20.552 -16.426 -4.398 1.00 1.31 C ATOM 461 CD LYS A 32 21.204 -17.490 -5.267 1.00 70.04 C ATOM 462 CE LYS A 32 21.842 -18.583 -4.424 1.00 65.31 C ATOM 463 NZ LYS A 32 20.908 -19.720 -4.191 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.788 -14.552 -3.020 1.00 4.22 H new ATOM 0 HA LYS A 32 18.000 -16.232 -5.429 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.277 -16.809 -2.726 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.128 -17.976 -4.025 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.375 -15.529 -4.991 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.231 -16.147 -3.593 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.457 -17.929 -5.929 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.961 -17.029 -5.901 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.741 -18.947 -4.921 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.154 -18.167 -3.466 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 21.449 -20.606 -4.124 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.386 -19.565 -3.305 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 20.236 -19.784 -4.982 1.00 5.14 H new ATOM 477 N TYR A 33 16.123 -17.658 -4.610 1.00 10.33 N ATOM 478 CA TYR A 33 14.895 -18.336 -4.212 1.00 32.45 C ATOM 479 C TYR A 33 15.196 -19.498 -3.269 1.00 51.00 C ATOM 480 O TYR A 33 16.042 -20.345 -3.557 1.00 43.42 O ATOM 481 CB TYR A 33 14.147 -18.846 -5.444 1.00 71.11 C ATOM 482 CG TYR A 33 14.873 -19.948 -6.181 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.822 -19.653 -7.152 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.611 -21.285 -5.907 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.487 -20.657 -7.829 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.272 -22.295 -6.577 1.00 14.11 C ATOM 487 CZ TYR A 33 16.210 -21.976 -7.537 1.00 34.23 C ATOM 488 OH TYR A 33 16.871 -22.980 -8.209 1.00 3.31 O ATOM 0 H TYR A 33 16.453 -17.896 -5.545 1.00 10.33 H new ATOM 0 HA TYR A 33 14.267 -17.617 -3.686 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.166 -19.210 -5.138 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.979 -18.013 -6.127 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.044 -18.621 -7.381 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.877 -21.538 -5.156 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.220 -20.410 -8.583 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.056 -23.329 -6.351 1.00 14.11 H new ATOM 0 HH TYR A 33 16.561 -23.851 -7.884 1.00 3.31 H new ATOM 498 N LYS A 34 14.494 -19.532 -2.141 1.00 1.23 N ATOM 499 CA LYS A 34 14.681 -20.589 -1.155 1.00 21.24 C ATOM 500 C LYS A 34 13.338 -21.105 -0.647 1.00 3.31 C ATOM 501 O LYS A 34 12.416 -20.326 -0.406 1.00 45.23 O ATOM 502 CB LYS A 34 15.520 -20.078 0.018 1.00 54.43 C ATOM 503 CG LYS A 34 17.011 -20.316 -0.150 1.00 51.52 C ATOM 504 CD LYS A 34 17.352 -21.794 -0.073 1.00 41.51 C ATOM 505 CE LYS A 34 18.849 -22.014 0.076 1.00 24.22 C ATOM 506 NZ LYS A 34 19.207 -23.459 0.010 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.790 -18.839 -1.887 1.00 1.23 H new ATOM 0 HA LYS A 34 15.207 -21.413 -1.638 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.343 -19.010 0.142 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.184 -20.565 0.933 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.338 -19.916 -1.110 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.556 -19.775 0.624 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.831 -22.245 0.772 1.00 41.51 H new ATOM 0 HD3 LYS A 34 16.997 -22.298 -0.972 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.376 -21.473 -0.710 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.184 -21.600 1.027 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.236 -23.567 0.116 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.725 -23.971 0.776 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 18.910 -23.849 -0.908 1.00 11.31 H new