USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 8 HIS : no HD1:sc= 0.0788 K(o=0.13,f=-1.1) USER MOD Set 1.2: A 9 SER OG : rot -46:sc= 0.0548 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0545 K(o=-0.055,f=-1.1) USER MOD Single : A 10 THR OG1 : rot -49:sc= 0.642 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00465 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0688 X(o=-0.069,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 3.876 -4.083 -5.206 1.00 41.53 N ATOM 24 CA TYR A 2 4.779 -4.724 -4.258 1.00 45.51 C ATOM 25 C TYR A 2 6.015 -3.862 -4.015 1.00 12.13 C ATOM 26 O TYR A 2 6.719 -3.487 -4.953 1.00 12.14 O ATOM 27 CB TYR A 2 5.199 -6.102 -4.773 1.00 14.34 C ATOM 28 CG TYR A 2 4.168 -7.180 -4.524 1.00 3.03 C ATOM 29 CD1 TYR A 2 3.623 -7.369 -3.260 1.00 54.11 C ATOM 30 CD2 TYR A 2 3.740 -8.009 -5.553 1.00 33.41 C ATOM 31 CE1 TYR A 2 2.682 -8.353 -3.028 1.00 73.32 C ATOM 32 CE2 TYR A 2 2.798 -8.996 -5.331 1.00 1.55 C ATOM 33 CZ TYR A 2 2.273 -9.164 -4.066 1.00 55.25 C ATOM 34 OH TYR A 2 1.334 -10.145 -3.840 1.00 4.31 O ATOM 0 HA TYR A 2 4.248 -4.842 -3.313 1.00 45.51 H new ATOM 0 HB2 TYR A 2 5.394 -6.037 -5.844 1.00 14.34 H new ATOM 0 HB3 TYR A 2 6.136 -6.389 -4.296 1.00 14.34 H new ATOM 0 HD1 TYR A 2 3.941 -6.736 -2.445 1.00 54.11 H new ATOM 0 HD2 TYR A 2 4.150 -7.880 -6.544 1.00 33.41 H new ATOM 0 HE1 TYR A 2 2.269 -8.487 -2.039 1.00 73.32 H new ATOM 0 HE2 TYR A 2 2.475 -9.631 -6.142 1.00 1.55 H new ATOM 0 HH TYR A 2 1.156 -10.626 -4.675 1.00 4.31 H new ATOM 44 N TYR A 3 6.272 -3.552 -2.749 1.00 33.32 N ATOM 45 CA TYR A 3 7.421 -2.734 -2.380 1.00 55.42 C ATOM 46 C TYR A 3 7.464 -1.452 -3.207 1.00 13.14 C ATOM 47 O TYR A 3 8.535 -0.915 -3.485 1.00 70.12 O ATOM 48 CB TYR A 3 8.717 -3.521 -2.572 1.00 65.53 C ATOM 49 CG TYR A 3 9.911 -2.900 -1.884 1.00 4.42 C ATOM 50 CD1 TYR A 3 9.987 -2.843 -0.498 1.00 2.23 C ATOM 51 CD2 TYR A 3 10.964 -2.370 -2.620 1.00 2.23 C ATOM 52 CE1 TYR A 3 11.076 -2.275 0.135 1.00 12.24 C ATOM 53 CE2 TYR A 3 12.057 -1.801 -1.995 1.00 65.31 C ATOM 54 CZ TYR A 3 12.108 -1.756 -0.617 1.00 44.35 C ATOM 55 OH TYR A 3 13.195 -1.190 0.009 1.00 21.54 O ATOM 0 H TYR A 3 5.700 -3.855 -1.961 1.00 33.32 H new ATOM 0 HA TYR A 3 7.320 -2.464 -1.329 1.00 55.42 H new ATOM 0 HB2 TYR A 3 8.577 -4.534 -2.194 1.00 65.53 H new ATOM 0 HB3 TYR A 3 8.926 -3.605 -3.638 1.00 65.53 H new ATOM 0 HD1 TYR A 3 9.181 -3.250 0.095 1.00 2.23 H new ATOM 0 HD2 TYR A 3 10.927 -2.403 -3.699 1.00 2.23 H new ATOM 0 HE1 TYR A 3 11.118 -2.238 1.214 1.00 12.24 H new ATOM 0 HE2 TYR A 3 12.867 -1.394 -2.582 1.00 65.31 H new ATOM 0 HH TYR A 3 13.832 -0.874 -0.665 1.00 21.54 H new ATOM 65 N GLY A 4 6.289 -0.966 -3.596 1.00 34.25 N ATOM 66 CA GLY A 4 6.213 0.249 -4.386 1.00 32.43 C ATOM 67 C GLY A 4 6.435 -0.006 -5.863 1.00 72.04 C ATOM 68 O GLY A 4 7.563 -0.235 -6.298 1.00 33.22 O ATOM 0 H GLY A 4 5.388 -1.392 -3.378 1.00 34.25 H new ATOM 0 HA2 GLY A 4 5.236 0.711 -4.243 1.00 32.43 H new ATOM 0 HA3 GLY A 4 6.958 0.959 -4.027 1.00 32.43 H new ATOM 72 N ASN A 5 5.355 0.033 -6.638 1.00 22.54 N ATOM 73 CA ASN A 5 5.437 -0.198 -8.075 1.00 61.43 C ATOM 74 C ASN A 5 5.943 1.046 -8.798 1.00 45.22 C ATOM 75 O ASN A 5 5.193 1.995 -9.022 1.00 62.05 O ATOM 76 CB ASN A 5 4.068 -0.601 -8.627 1.00 50.31 C ATOM 77 CG ASN A 5 4.095 -0.837 -10.125 1.00 20.32 C ATOM 78 OD1 ASN A 5 5.150 -1.092 -10.705 1.00 63.33 O ATOM 79 ND2 ASN A 5 2.931 -0.753 -10.758 1.00 72.10 N ATOM 0 H ASN A 5 4.414 0.222 -6.294 1.00 22.54 H new ATOM 0 HA ASN A 5 6.144 -1.009 -8.247 1.00 61.43 H new ATOM 0 HB2 ASN A 5 3.730 -1.508 -8.125 1.00 50.31 H new ATOM 0 HB3 ASN A 5 3.343 0.180 -8.398 1.00 50.31 H new ATOM 0 HD21 ASN A 5 2.887 -0.902 -11.766 1.00 72.10 H new ATOM 0 HD22 ASN A 5 2.081 -0.539 -10.236 1.00 72.10 H new ATOM 86 N GLY A 6 7.223 1.034 -9.161 1.00 54.10 N ATOM 87 CA GLY A 6 7.808 2.166 -9.855 1.00 54.41 C ATOM 88 C GLY A 6 8.359 1.791 -11.216 1.00 75.53 C ATOM 89 O GLY A 6 8.757 0.647 -11.439 1.00 3.33 O ATOM 0 H GLY A 6 7.864 0.260 -8.987 1.00 54.10 H new ATOM 0 HA2 GLY A 6 7.054 2.944 -9.974 1.00 54.41 H new ATOM 0 HA3 GLY A 6 8.608 2.587 -9.246 1.00 54.41 H new ATOM 93 N VAL A 7 8.380 2.755 -12.131 1.00 72.42 N ATOM 94 CA VAL A 7 8.885 2.519 -13.478 1.00 43.14 C ATOM 95 C VAL A 7 10.409 2.483 -13.495 1.00 23.31 C ATOM 96 O VAL A 7 11.018 1.902 -14.394 1.00 75.24 O ATOM 97 CB VAL A 7 8.398 3.603 -14.458 1.00 71.12 C ATOM 98 CG1 VAL A 7 6.879 3.611 -14.533 1.00 73.13 C ATOM 99 CG2 VAL A 7 8.927 4.969 -14.047 1.00 73.22 C ATOM 0 H VAL A 7 8.053 3.707 -11.964 1.00 72.42 H new ATOM 0 HA VAL A 7 8.498 1.551 -13.796 1.00 43.14 H new ATOM 0 HB VAL A 7 8.786 3.372 -15.450 1.00 71.12 H new ATOM 0 HG11 VAL A 7 6.553 4.383 -15.230 1.00 73.13 H new ATOM 0 HG12 VAL A 7 6.527 2.639 -14.878 1.00 73.13 H new ATOM 0 HG13 VAL A 7 6.467 3.817 -13.545 1.00 73.13 H new ATOM 0 HG21 VAL A 7 8.573 5.723 -14.750 1.00 73.22 H new ATOM 0 HG22 VAL A 7 8.570 5.211 -13.046 1.00 73.22 H new ATOM 0 HG23 VAL A 7 10.017 4.953 -14.050 1.00 73.22 H new ATOM 109 N HIS A 8 11.022 3.107 -12.494 1.00 34.13 N ATOM 110 CA HIS A 8 12.476 3.145 -12.392 1.00 42.21 C ATOM 111 C HIS A 8 13.021 1.812 -11.888 1.00 12.22 C ATOM 112 O HIS A 8 14.137 1.418 -12.227 1.00 54.20 O ATOM 113 CB HIS A 8 12.914 4.274 -11.459 1.00 12.23 C ATOM 114 CG HIS A 8 12.542 4.045 -10.026 1.00 25.30 C ATOM 115 ND1 HIS A 8 11.250 4.149 -9.558 1.00 33.44 N ATOM 116 CD2 HIS A 8 13.303 3.713 -8.956 1.00 40.25 C ATOM 117 CE1 HIS A 8 11.231 3.893 -8.262 1.00 23.53 C ATOM 118 NE2 HIS A 8 12.465 3.625 -7.872 1.00 72.24 N ATOM 0 H HIS A 8 10.534 3.593 -11.742 1.00 34.13 H new ATOM 0 HA HIS A 8 12.880 3.329 -13.387 1.00 42.21 H new ATOM 0 HB2 HIS A 8 13.995 4.395 -11.530 1.00 12.23 H new ATOM 0 HB3 HIS A 8 12.466 5.208 -11.797 1.00 12.23 H new ATOM 0 HD2 HIS A 8 14.370 3.548 -8.956 1.00 40.25 H new ATOM 0 HE1 HIS A 8 10.356 3.901 -7.629 1.00 23.53 H new ATOM 0 HE2 HIS A 8 12.749 3.391 -6.921 1.00 72.24 H new ATOM 126 N SER A 9 12.226 1.123 -11.075 1.00 60.03 N ATOM 127 CA SER A 9 12.630 -0.163 -10.520 1.00 65.55 C ATOM 128 C SER A 9 12.497 -1.270 -11.562 1.00 22.40 C ATOM 129 O SER A 9 13.277 -2.223 -11.577 1.00 21.33 O ATOM 130 CB SER A 9 11.785 -0.501 -9.290 1.00 45.54 C ATOM 131 OG SER A 9 11.295 0.676 -8.671 1.00 21.33 O ATOM 0 H SER A 9 11.299 1.434 -10.786 1.00 60.03 H new ATOM 0 HA SER A 9 13.676 -0.090 -10.224 1.00 65.55 H new ATOM 0 HB2 SER A 9 10.950 -1.137 -9.582 1.00 45.54 H new ATOM 0 HB3 SER A 9 12.384 -1.068 -8.578 1.00 45.54 H new ATOM 0 HG SER A 9 12.022 1.328 -8.586 1.00 21.33 H new ATOM 137 N THR A 10 11.502 -1.138 -12.434 1.00 0.45 N ATOM 138 CA THR A 10 11.264 -2.126 -13.478 1.00 41.52 C ATOM 139 C THR A 10 12.395 -2.128 -14.501 1.00 13.52 C ATOM 140 O THR A 10 12.504 -3.040 -15.320 1.00 31.54 O ATOM 141 CB THR A 10 9.931 -1.865 -14.204 1.00 72.34 C ATOM 142 OG1 THR A 10 10.041 -0.698 -15.027 1.00 73.52 O ATOM 143 CG2 THR A 10 8.797 -1.683 -13.206 1.00 65.21 C ATOM 0 H THR A 10 10.848 -0.355 -12.437 1.00 0.45 H new ATOM 0 HA THR A 10 11.219 -3.099 -12.989 1.00 41.52 H new ATOM 0 HB THR A 10 9.708 -2.730 -14.829 1.00 72.34 H new ATOM 0 HG1 THR A 10 10.433 0.034 -14.506 1.00 73.52 H new ATOM 0 HG21 THR A 10 7.866 -1.500 -13.743 1.00 65.21 H new ATOM 0 HG22 THR A 10 8.696 -2.584 -12.601 1.00 65.21 H new ATOM 0 HG23 THR A 10 9.015 -0.834 -12.558 1.00 65.21 H new ATOM 151 N LYS A 11 13.235 -1.100 -14.448 1.00 43.14 N ATOM 152 CA LYS A 11 14.360 -0.983 -15.369 1.00 21.22 C ATOM 153 C LYS A 11 15.237 -2.231 -15.318 1.00 14.42 C ATOM 154 O LYS A 11 15.251 -3.030 -16.254 1.00 53.52 O ATOM 155 CB LYS A 11 15.195 0.254 -15.032 1.00 4.03 C ATOM 156 CG LYS A 11 16.496 0.341 -15.812 1.00 13.12 C ATOM 157 CD LYS A 11 17.074 1.746 -15.776 1.00 24.40 C ATOM 158 CE LYS A 11 18.594 1.724 -15.849 1.00 14.53 C ATOM 159 NZ LYS A 11 19.079 1.224 -17.165 1.00 31.25 N ATOM 0 H LYS A 11 13.158 -0.336 -13.777 1.00 43.14 H new ATOM 0 HA LYS A 11 13.962 -0.881 -16.379 1.00 21.22 H new ATOM 0 HB2 LYS A 11 14.602 1.147 -15.230 1.00 4.03 H new ATOM 0 HB3 LYS A 11 15.420 0.251 -13.966 1.00 4.03 H new ATOM 0 HG2 LYS A 11 17.218 -0.361 -15.396 1.00 13.12 H new ATOM 0 HG3 LYS A 11 16.322 0.044 -16.846 1.00 13.12 H new ATOM 0 HD2 LYS A 11 16.677 2.326 -16.609 1.00 24.40 H new ATOM 0 HD3 LYS A 11 16.760 2.247 -14.860 1.00 24.40 H new ATOM 0 HE2 LYS A 11 18.980 2.729 -15.677 1.00 14.53 H new ATOM 0 HE3 LYS A 11 18.987 1.091 -15.053 1.00 14.53 H new ATOM 0 HZ1 LYS A 11 20.119 1.224 -17.175 1.00 31.25 H new ATOM 0 HZ2 LYS A 11 18.732 0.256 -17.318 1.00 31.25 H new ATOM 0 HZ3 LYS A 11 18.726 1.842 -17.923 1.00 31.25 H new ATOM 173 N SER A 12 15.965 -2.392 -14.218 1.00 3.31 N ATOM 174 CA SER A 12 16.846 -3.541 -14.046 1.00 62.12 C ATOM 175 C SER A 12 16.038 -4.823 -13.871 1.00 22.33 C ATOM 176 O SER A 12 16.192 -5.776 -14.633 1.00 75.35 O ATOM 177 CB SER A 12 17.762 -3.333 -12.839 1.00 10.44 C ATOM 178 OG SER A 12 18.138 -1.972 -12.712 1.00 75.02 O ATOM 0 H SER A 12 15.962 -1.741 -13.432 1.00 3.31 H new ATOM 0 HA SER A 12 17.457 -3.637 -14.944 1.00 62.12 H new ATOM 0 HB2 SER A 12 17.253 -3.659 -11.932 1.00 10.44 H new ATOM 0 HB3 SER A 12 18.653 -3.951 -12.944 1.00 10.44 H new ATOM 0 HG SER A 12 18.722 -1.865 -11.932 1.00 75.02 H new ATOM 184 N GLY A 13 15.176 -4.838 -12.858 1.00 62.54 N ATOM 185 CA GLY A 13 14.356 -6.008 -12.600 1.00 5.34 C ATOM 186 C GLY A 13 13.050 -5.660 -11.914 1.00 3.32 C ATOM 187 O GLY A 13 13.044 -5.210 -10.768 1.00 54.51 O ATOM 0 H GLY A 13 15.031 -4.062 -12.212 1.00 62.54 H new ATOM 0 HA2 GLY A 13 14.145 -6.515 -13.542 1.00 5.34 H new ATOM 0 HA3 GLY A 13 14.914 -6.709 -11.979 1.00 5.34 H new ATOM 191 N SER A 14 11.941 -5.867 -12.616 1.00 42.14 N ATOM 192 CA SER A 14 10.623 -5.567 -12.070 1.00 51.31 C ATOM 193 C SER A 14 10.265 -6.538 -10.949 1.00 63.02 C ATOM 194 O SER A 14 10.182 -6.154 -9.783 1.00 14.51 O ATOM 195 CB SER A 14 9.564 -5.630 -13.173 1.00 21.44 C ATOM 196 OG SER A 14 8.267 -5.404 -12.648 1.00 44.50 O ATOM 0 H SER A 14 11.929 -6.242 -13.565 1.00 42.14 H new ATOM 0 HA SER A 14 10.649 -4.558 -11.658 1.00 51.31 H new ATOM 0 HB2 SER A 14 9.785 -4.885 -13.937 1.00 21.44 H new ATOM 0 HB3 SER A 14 9.598 -6.605 -13.659 1.00 21.44 H new ATOM 0 HG SER A 14 7.609 -5.448 -13.373 1.00 44.50 H new ATOM 202 N SER A 15 10.055 -7.799 -11.312 1.00 64.32 N ATOM 203 CA SER A 15 9.703 -8.826 -10.339 1.00 31.41 C ATOM 204 C SER A 15 10.904 -9.187 -9.471 1.00 25.42 C ATOM 205 O SER A 15 10.752 -9.644 -8.338 1.00 13.54 O ATOM 206 CB SER A 15 9.180 -10.076 -11.051 1.00 11.52 C ATOM 207 OG SER A 15 7.774 -10.015 -11.220 1.00 23.33 O ATOM 0 H SER A 15 10.123 -8.134 -12.273 1.00 64.32 H new ATOM 0 HA SER A 15 8.918 -8.428 -9.696 1.00 31.41 H new ATOM 0 HB2 SER A 15 9.663 -10.173 -12.023 1.00 11.52 H new ATOM 0 HB3 SER A 15 9.442 -10.963 -10.475 1.00 11.52 H new ATOM 0 HG SER A 15 7.464 -10.824 -11.679 1.00 23.33 H new ATOM 213 N VAL A 16 12.101 -8.980 -10.012 1.00 10.35 N ATOM 214 CA VAL A 16 13.330 -9.282 -9.287 1.00 51.35 C ATOM 215 C VAL A 16 13.562 -8.283 -8.159 1.00 64.31 C ATOM 216 O VAL A 16 14.210 -8.598 -7.162 1.00 22.22 O ATOM 217 CB VAL A 16 14.551 -9.272 -10.226 1.00 61.41 C ATOM 218 CG1 VAL A 16 15.790 -9.766 -9.495 1.00 44.41 C ATOM 219 CG2 VAL A 16 14.279 -10.117 -11.462 1.00 22.13 C ATOM 0 H VAL A 16 12.246 -8.605 -10.949 1.00 10.35 H new ATOM 0 HA VAL A 16 13.213 -10.280 -8.866 1.00 51.35 H new ATOM 0 HB VAL A 16 14.732 -8.246 -10.548 1.00 61.41 H new ATOM 0 HG11 VAL A 16 16.643 -9.752 -10.174 1.00 44.41 H new ATOM 0 HG12 VAL A 16 15.993 -9.116 -8.644 1.00 44.41 H new ATOM 0 HG13 VAL A 16 15.623 -10.784 -9.143 1.00 44.41 H new ATOM 0 HG21 VAL A 16 15.152 -10.099 -12.114 1.00 22.13 H new ATOM 0 HG22 VAL A 16 14.071 -11.144 -11.162 1.00 22.13 H new ATOM 0 HG23 VAL A 16 13.418 -9.714 -11.996 1.00 22.13 H new ATOM 229 N ASN A 17 13.028 -7.077 -8.324 1.00 24.40 N ATOM 230 CA ASN A 17 13.178 -6.031 -7.319 1.00 33.44 C ATOM 231 C ASN A 17 12.246 -6.277 -6.136 1.00 10.13 C ATOM 232 O ASN A 17 12.645 -6.139 -4.979 1.00 61.24 O ATOM 233 CB ASN A 17 12.890 -4.660 -7.933 1.00 11.01 C ATOM 234 CG ASN A 17 12.911 -3.549 -6.901 1.00 52.43 C ATOM 235 OD1 ASN A 17 12.051 -3.486 -6.023 1.00 12.04 O ATOM 236 ND2 ASN A 17 13.896 -2.664 -7.004 1.00 62.42 N ATOM 0 H ASN A 17 12.488 -6.800 -9.144 1.00 24.40 H new ATOM 0 HA ASN A 17 14.207 -6.051 -6.959 1.00 33.44 H new ATOM 0 HB2 ASN A 17 13.629 -4.448 -8.706 1.00 11.01 H new ATOM 0 HB3 ASN A 17 11.916 -4.681 -8.421 1.00 11.01 H new ATOM 0 HD21 ASN A 17 13.961 -1.893 -6.339 1.00 62.42 H new ATOM 0 HD22 ASN A 17 14.588 -2.755 -7.748 1.00 62.42 H new ATOM 243 N TRP A 18 11.004 -6.641 -6.434 1.00 23.41 N ATOM 244 CA TRP A 18 10.016 -6.907 -5.395 1.00 15.21 C ATOM 245 C TRP A 18 10.434 -8.095 -4.536 1.00 71.22 C ATOM 246 O TRP A 18 10.628 -7.963 -3.329 1.00 11.34 O ATOM 247 CB TRP A 18 8.646 -7.172 -6.022 1.00 13.24 C ATOM 248 CG TRP A 18 8.326 -6.253 -7.161 1.00 41.45 C ATOM 249 CD1 TRP A 18 7.714 -6.585 -8.336 1.00 32.51 C ATOM 250 CD2 TRP A 18 8.605 -4.850 -7.235 1.00 74.14 C ATOM 251 NE1 TRP A 18 7.595 -5.474 -9.136 1.00 31.44 N ATOM 252 CE2 TRP A 18 8.133 -4.397 -8.483 1.00 11.11 C ATOM 253 CE3 TRP A 18 9.204 -3.933 -6.369 1.00 5.24 C ATOM 254 CZ2 TRP A 18 8.245 -3.068 -8.883 1.00 13.15 C ATOM 255 CZ3 TRP A 18 9.315 -2.614 -6.767 1.00 30.22 C ATOM 256 CH2 TRP A 18 8.836 -2.191 -8.014 1.00 65.41 C ATOM 0 H TRP A 18 10.657 -6.759 -7.386 1.00 23.41 H new ATOM 0 HA TRP A 18 9.952 -6.026 -4.756 1.00 15.21 H new ATOM 0 HB2 TRP A 18 8.609 -8.203 -6.375 1.00 13.24 H new ATOM 0 HB3 TRP A 18 7.878 -7.070 -5.255 1.00 13.24 H new ATOM 0 HD1 TRP A 18 7.373 -7.576 -8.598 1.00 32.51 H new ATOM 0 HE1 TRP A 18 7.174 -5.455 -10.065 1.00 31.44 H new ATOM 0 HE3 TRP A 18 9.574 -4.249 -5.405 1.00 5.24 H new ATOM 0 HZ2 TRP A 18 7.879 -2.741 -9.845 1.00 13.15 H new ATOM 0 HZ3 TRP A 18 9.779 -1.897 -6.106 1.00 30.22 H new ATOM 0 HH2 TRP A 18 8.935 -1.153 -8.295 1.00 65.41 H new ATOM 267 N GLY A 19 10.572 -9.257 -5.168 1.00 35.23 N ATOM 268 CA GLY A 19 10.966 -10.452 -4.445 1.00 24.11 C ATOM 269 C GLY A 19 12.219 -10.242 -3.618 1.00 63.10 C ATOM 270 O GLY A 19 12.337 -10.772 -2.514 1.00 2.33 O ATOM 0 H GLY A 19 10.418 -9.392 -6.167 1.00 35.23 H new ATOM 0 HA2 GLY A 19 10.151 -10.763 -3.792 1.00 24.11 H new ATOM 0 HA3 GLY A 19 11.134 -11.263 -5.154 1.00 24.11 H new ATOM 274 N GLU A 20 13.158 -9.468 -4.154 1.00 72.25 N ATOM 275 CA GLU A 20 14.409 -9.192 -3.459 1.00 22.44 C ATOM 276 C GLU A 20 14.173 -8.286 -2.254 1.00 44.30 C ATOM 277 O GLU A 20 14.860 -8.394 -1.239 1.00 2.24 O ATOM 278 CB GLU A 20 15.415 -8.543 -4.411 1.00 5.33 C ATOM 279 CG GLU A 20 16.201 -9.543 -5.242 1.00 30.35 C ATOM 280 CD GLU A 20 17.320 -8.894 -6.032 1.00 62.13 C ATOM 281 OE1 GLU A 20 17.954 -7.958 -5.502 1.00 44.22 O ATOM 282 OE2 GLU A 20 17.562 -9.321 -7.180 1.00 74.54 O ATOM 0 H GLU A 20 13.075 -9.021 -5.067 1.00 72.25 H new ATOM 0 HA GLU A 20 14.815 -10.140 -3.105 1.00 22.44 H new ATOM 0 HB2 GLU A 20 14.884 -7.866 -5.080 1.00 5.33 H new ATOM 0 HB3 GLU A 20 16.112 -7.938 -3.832 1.00 5.33 H new ATOM 0 HG2 GLU A 20 16.620 -10.306 -4.585 1.00 30.35 H new ATOM 0 HG3 GLU A 20 15.524 -10.051 -5.929 1.00 30.35 H new ATOM 289 N ALA A 21 13.198 -7.392 -2.376 1.00 12.51 N ATOM 290 CA ALA A 21 12.870 -6.467 -1.298 1.00 11.12 C ATOM 291 C ALA A 21 12.274 -7.205 -0.104 1.00 13.10 C ATOM 292 O ALA A 21 12.814 -7.157 1.001 1.00 12.33 O ATOM 293 CB ALA A 21 11.908 -5.398 -1.794 1.00 11.41 C ATOM 0 H ALA A 21 12.621 -7.288 -3.211 1.00 12.51 H new ATOM 0 HA ALA A 21 13.792 -5.987 -0.972 1.00 11.12 H new ATOM 0 HB1 ALA A 21 11.672 -4.714 -0.979 1.00 11.41 H new ATOM 0 HB2 ALA A 21 12.370 -4.843 -2.610 1.00 11.41 H new ATOM 0 HB3 ALA A 21 10.992 -5.870 -2.149 1.00 11.41 H new ATOM 299 N PHE A 22 11.157 -7.887 -0.334 1.00 15.13 N ATOM 300 CA PHE A 22 10.486 -8.634 0.724 1.00 53.11 C ATOM 301 C PHE A 22 11.414 -9.690 1.316 1.00 32.34 C ATOM 302 O PHE A 22 11.262 -10.088 2.471 1.00 32.23 O ATOM 303 CB PHE A 22 9.218 -9.298 0.183 1.00 71.31 C ATOM 304 CG PHE A 22 8.234 -8.325 -0.401 1.00 61.45 C ATOM 305 CD1 PHE A 22 7.973 -7.120 0.230 1.00 32.21 C ATOM 306 CD2 PHE A 22 7.570 -8.617 -1.582 1.00 50.52 C ATOM 307 CE1 PHE A 22 7.068 -6.223 -0.305 1.00 43.52 C ATOM 308 CE2 PHE A 22 6.665 -7.723 -2.122 1.00 52.34 C ATOM 309 CZ PHE A 22 6.413 -6.525 -1.483 1.00 13.24 C ATOM 0 H PHE A 22 10.697 -7.938 -1.243 1.00 15.13 H new ATOM 0 HA PHE A 22 10.212 -7.933 1.513 1.00 53.11 H new ATOM 0 HB2 PHE A 22 9.495 -10.024 -0.581 1.00 71.31 H new ATOM 0 HB3 PHE A 22 8.735 -9.851 0.989 1.00 71.31 H new ATOM 0 HD1 PHE A 22 8.483 -6.879 1.151 1.00 32.21 H new ATOM 0 HD2 PHE A 22 7.762 -9.553 -2.086 1.00 50.52 H new ATOM 0 HE1 PHE A 22 6.873 -5.287 0.197 1.00 43.52 H new ATOM 0 HE2 PHE A 22 6.155 -7.961 -3.044 1.00 52.34 H new ATOM 0 HZ PHE A 22 5.705 -5.826 -1.903 1.00 13.24 H new ATOM 319 N SER A 23 12.375 -10.141 0.516 1.00 0.44 N ATOM 320 CA SER A 23 13.326 -11.154 0.959 1.00 74.01 C ATOM 321 C SER A 23 14.100 -10.675 2.183 1.00 40.20 C ATOM 322 O SER A 23 14.394 -11.454 3.089 1.00 13.33 O ATOM 323 CB SER A 23 14.298 -11.500 -0.171 1.00 11.53 C ATOM 324 OG SER A 23 15.190 -12.528 0.221 1.00 5.14 O ATOM 0 H SER A 23 12.516 -9.821 -0.442 1.00 0.44 H new ATOM 0 HA SER A 23 12.766 -12.048 1.233 1.00 74.01 H new ATOM 0 HB2 SER A 23 13.739 -11.816 -1.052 1.00 11.53 H new ATOM 0 HB3 SER A 23 14.863 -10.612 -0.453 1.00 11.53 H new ATOM 0 HG SER A 23 15.800 -12.732 -0.519 1.00 5.14 H new ATOM 330 N ALA A 24 14.428 -9.387 2.201 1.00 15.11 N ATOM 331 CA ALA A 24 15.166 -8.802 3.314 1.00 72.14 C ATOM 332 C ALA A 24 14.432 -9.017 4.633 1.00 52.41 C ATOM 333 O ALA A 24 15.054 -9.198 5.678 1.00 22.14 O ATOM 334 CB ALA A 24 15.397 -7.318 3.071 1.00 1.13 C ATOM 0 H ALA A 24 14.194 -8.729 1.458 1.00 15.11 H new ATOM 0 HA ALA A 24 16.132 -9.303 3.381 1.00 72.14 H new ATOM 0 HB1 ALA A 24 15.949 -6.894 3.910 1.00 1.13 H new ATOM 0 HB2 ALA A 24 15.971 -7.184 2.154 1.00 1.13 H new ATOM 0 HB3 ALA A 24 14.437 -6.811 2.975 1.00 1.13 H new ATOM 340 N GLY A 25 13.103 -8.994 4.576 1.00 5.25 N ATOM 341 CA GLY A 25 12.307 -9.186 5.774 1.00 32.31 C ATOM 342 C GLY A 25 12.124 -10.651 6.120 1.00 42.13 C ATOM 343 O GLY A 25 12.246 -11.042 7.281 1.00 61.35 O ATOM 0 H GLY A 25 12.565 -8.846 3.722 1.00 5.25 H new ATOM 0 HA2 GLY A 25 12.785 -8.675 6.610 1.00 32.31 H new ATOM 0 HA3 GLY A 25 11.330 -8.724 5.635 1.00 32.31 H new ATOM 347 N VAL A 26 11.829 -11.463 5.110 1.00 62.42 N ATOM 348 CA VAL A 26 11.629 -12.893 5.313 1.00 75.25 C ATOM 349 C VAL A 26 12.868 -13.541 5.919 1.00 32.43 C ATOM 350 O VAL A 26 12.768 -14.370 6.825 1.00 1.10 O ATOM 351 CB VAL A 26 11.286 -13.605 3.990 1.00 13.13 C ATOM 352 CG1 VAL A 26 11.110 -15.099 4.217 1.00 5.45 C ATOM 353 CG2 VAL A 26 10.035 -13.001 3.370 1.00 72.33 C ATOM 0 H VAL A 26 11.723 -11.155 4.143 1.00 62.42 H new ATOM 0 HA VAL A 26 10.792 -13.001 6.003 1.00 75.25 H new ATOM 0 HB VAL A 26 12.114 -13.463 3.295 1.00 13.13 H new ATOM 0 HG11 VAL A 26 10.868 -15.585 3.272 1.00 5.45 H new ATOM 0 HG12 VAL A 26 12.034 -15.518 4.614 1.00 5.45 H new ATOM 0 HG13 VAL A 26 10.301 -15.266 4.928 1.00 5.45 H new ATOM 0 HG21 VAL A 26 9.807 -13.515 2.436 1.00 72.33 H new ATOM 0 HG22 VAL A 26 9.198 -13.111 4.059 1.00 72.33 H new ATOM 0 HG23 VAL A 26 10.203 -11.943 3.170 1.00 72.33 H new ATOM 363 N HIS A 27 14.036 -13.159 5.415 1.00 45.43 N ATOM 364 CA HIS A 27 15.297 -13.702 5.908 1.00 0.10 C ATOM 365 C HIS A 27 15.528 -13.304 7.363 1.00 73.32 C ATOM 366 O HIS A 27 16.019 -14.100 8.163 1.00 24.03 O ATOM 367 CB HIS A 27 16.460 -13.214 5.043 1.00 30.44 C ATOM 368 CG HIS A 27 17.662 -14.106 5.098 1.00 21.14 C ATOM 369 ND1 HIS A 27 18.943 -13.632 5.286 1.00 42.52 N ATOM 370 CD2 HIS A 27 17.773 -15.451 4.991 1.00 54.20 C ATOM 371 CE1 HIS A 27 19.790 -14.646 5.290 1.00 52.44 C ATOM 372 NE2 HIS A 27 19.105 -15.761 5.113 1.00 33.00 N ATOM 0 H HIS A 27 14.136 -12.475 4.665 1.00 45.43 H new ATOM 0 HA HIS A 27 15.243 -14.789 5.851 1.00 0.10 H new ATOM 0 HB2 HIS A 27 16.124 -13.133 4.009 1.00 30.44 H new ATOM 0 HB3 HIS A 27 16.746 -12.212 5.364 1.00 30.44 H new ATOM 0 HD2 HIS A 27 16.964 -16.150 4.838 1.00 54.20 H new ATOM 0 HE1 HIS A 27 20.860 -14.575 5.416 1.00 52.44 H new ATOM 0 HE2 HIS A 27 19.501 -16.700 5.073 1.00 33.00 H new ATOM 380 N ARG A 28 15.170 -12.069 7.697 1.00 3.24 N ATOM 381 CA ARG A 28 15.340 -11.565 9.055 1.00 24.40 C ATOM 382 C ARG A 28 14.404 -12.283 10.022 1.00 31.44 C ATOM 383 O ARG A 28 14.769 -12.562 11.165 1.00 21.13 O ATOM 384 CB ARG A 28 15.079 -10.059 9.100 1.00 43.35 C ATOM 385 CG ARG A 28 15.831 -9.343 10.210 1.00 41.12 C ATOM 386 CD ARG A 28 17.262 -9.030 9.802 1.00 62.12 C ATOM 387 NE ARG A 28 18.066 -8.572 10.932 1.00 60.40 N ATOM 388 CZ ARG A 28 17.952 -7.365 11.473 1.00 3.34 C ATOM 389 NH1 ARG A 28 17.072 -6.498 10.991 1.00 64.44 N ATOM 390 NH2 ARG A 28 18.719 -7.022 12.500 1.00 4.24 N ATOM 0 H ARG A 28 14.760 -11.399 7.046 1.00 3.24 H new ATOM 0 HA ARG A 28 16.368 -11.757 9.361 1.00 24.40 H new ATOM 0 HB2 ARG A 28 15.360 -9.622 8.142 1.00 43.35 H new ATOM 0 HB3 ARG A 28 14.010 -9.888 9.228 1.00 43.35 H new ATOM 0 HG2 ARG A 28 15.313 -8.418 10.464 1.00 41.12 H new ATOM 0 HG3 ARG A 28 15.835 -9.962 11.107 1.00 41.12 H new ATOM 0 HD2 ARG A 28 17.719 -9.920 9.370 1.00 62.12 H new ATOM 0 HD3 ARG A 28 17.258 -8.265 9.026 1.00 62.12 H new ATOM 0 HE ARG A 28 18.753 -9.215 11.327 1.00 60.40 H new ATOM 0 HH11 ARG A 28 16.480 -6.758 10.202 1.00 64.44 H new ATOM 0 HH12 ARG A 28 16.987 -5.572 11.409 1.00 64.44 H new ATOM 0 HH21 ARG A 28 19.397 -7.686 12.874 1.00 4.24 H new ATOM 0 HH22 ARG A 28 18.631 -6.094 12.915 1.00 4.24 H new ATOM 404 N LEU A 29 13.195 -12.580 9.557 1.00 4.23 N ATOM 405 CA LEU A 29 12.205 -13.265 10.381 1.00 24.20 C ATOM 406 C LEU A 29 12.621 -14.709 10.643 1.00 75.45 C ATOM 407 O LEU A 29 12.230 -15.306 11.645 1.00 32.04 O ATOM 408 CB LEU A 29 10.836 -13.231 9.701 1.00 73.40 C ATOM 409 CG LEU A 29 10.200 -11.850 9.541 1.00 72.04 C ATOM 410 CD1 LEU A 29 9.270 -11.827 8.338 1.00 53.13 C ATOM 411 CD2 LEU A 29 9.449 -11.458 10.805 1.00 22.41 C ATOM 0 H LEU A 29 12.877 -12.357 8.614 1.00 4.23 H new ATOM 0 HA LEU A 29 12.141 -12.746 11.337 1.00 24.20 H new ATOM 0 HB2 LEU A 29 10.932 -13.681 8.713 1.00 73.40 H new ATOM 0 HB3 LEU A 29 10.153 -13.859 10.273 1.00 73.40 H new ATOM 0 HG LEU A 29 10.995 -11.123 9.375 1.00 72.04 H new ATOM 0 HD11 LEU A 29 8.826 -10.836 8.240 1.00 53.13 H new ATOM 0 HD12 LEU A 29 9.836 -12.062 7.436 1.00 53.13 H new ATOM 0 HD13 LEU A 29 8.480 -12.566 8.474 1.00 53.13 H new ATOM 0 HD21 LEU A 29 9.003 -10.472 10.672 1.00 22.41 H new ATOM 0 HD22 LEU A 29 8.664 -12.188 11.003 1.00 22.41 H new ATOM 0 HD23 LEU A 29 10.141 -11.433 11.647 1.00 22.41 H new ATOM 423 N ALA A 30 13.416 -15.265 9.734 1.00 4.45 N ATOM 424 CA ALA A 30 13.888 -16.637 9.869 1.00 22.21 C ATOM 425 C ALA A 30 14.544 -16.861 11.227 1.00 25.42 C ATOM 426 O ALA A 30 14.524 -17.969 11.762 1.00 72.24 O ATOM 427 CB ALA A 30 14.861 -16.973 8.749 1.00 62.13 C ATOM 0 H ALA A 30 13.746 -14.786 8.896 1.00 4.45 H new ATOM 0 HA ALA A 30 13.026 -17.300 9.798 1.00 22.21 H new ATOM 0 HB1 ALA A 30 15.205 -18.001 8.862 1.00 62.13 H new ATOM 0 HB2 ALA A 30 14.361 -16.862 7.787 1.00 62.13 H new ATOM 0 HB3 ALA A 30 15.715 -16.297 8.794 1.00 62.13 H new ATOM 433 N ASN A 31 15.127 -15.802 11.780 1.00 70.21 N ATOM 434 CA ASN A 31 15.791 -15.884 13.076 1.00 71.42 C ATOM 435 C ASN A 31 14.786 -15.728 14.213 1.00 52.12 C ATOM 436 O ASN A 31 14.983 -16.255 15.307 1.00 71.13 O ATOM 437 CB ASN A 31 16.874 -14.810 13.186 1.00 3.32 C ATOM 438 CG ASN A 31 18.110 -15.149 12.375 1.00 53.33 C ATOM 439 OD1 ASN A 31 18.162 -14.899 11.170 1.00 25.52 O ATOM 440 ND2 ASN A 31 19.111 -15.720 13.033 1.00 63.40 N ATOM 0 H ASN A 31 15.153 -14.877 11.351 1.00 70.21 H new ATOM 0 HA ASN A 31 16.255 -16.867 13.157 1.00 71.42 H new ATOM 0 HB2 ASN A 31 16.471 -13.856 12.847 1.00 3.32 H new ATOM 0 HB3 ASN A 31 17.153 -14.685 14.232 1.00 3.32 H new ATOM 0 HD21 ASN A 31 19.968 -15.971 12.540 1.00 63.40 H new ATOM 0 HD22 ASN A 31 19.023 -15.908 14.032 1.00 63.40 H new ATOM 447 N GLY A 32 13.706 -14.999 13.945 1.00 22.12 N ATOM 448 CA GLY A 32 12.686 -14.786 14.955 1.00 72.31 C ATOM 449 C GLY A 32 11.348 -14.400 14.355 1.00 23.32 C ATOM 450 O GLY A 32 11.001 -13.221 14.302 1.00 60.30 O ATOM 0 H GLY A 32 13.520 -14.553 13.047 1.00 22.12 H new ATOM 0 HA2 GLY A 32 12.568 -15.695 15.545 1.00 72.31 H new ATOM 0 HA3 GLY A 32 13.014 -14.003 15.639 1.00 72.31 H new ATOM 454 N GLY A 33 10.595 -15.397 13.900 1.00 23.33 N ATOM 455 CA GLY A 33 9.298 -15.135 13.306 1.00 73.34 C ATOM 456 C GLY A 33 8.989 -16.070 12.153 1.00 41.34 C ATOM 457 O GLY A 33 9.871 -16.404 11.363 1.00 22.41 O ATOM 0 H GLY A 33 10.861 -16.381 13.932 1.00 23.33 H new ATOM 0 HA2 GLY A 33 8.526 -15.236 14.068 1.00 73.34 H new ATOM 0 HA3 GLY A 33 9.265 -14.104 12.953 1.00 73.34 H new ATOM 461 N ASN A 34 7.733 -16.493 12.056 1.00 30.32 N ATOM 462 CA ASN A 34 7.311 -17.397 10.992 1.00 33.14 C ATOM 463 C ASN A 34 6.894 -16.617 9.749 1.00 3.01 C ATOM 464 O ASN A 34 5.709 -16.509 9.439 1.00 33.50 O ATOM 465 CB ASN A 34 6.151 -18.274 11.470 1.00 64.01 C ATOM 466 CG ASN A 34 6.588 -19.301 12.497 1.00 0.30 C ATOM 467 OD1 ASN A 34 6.734 -18.989 13.679 1.00 32.42 O ATOM 468 ND2 ASN A 34 6.799 -20.533 12.049 1.00 43.21 N ATOM 0 H ASN A 34 6.990 -16.225 12.701 1.00 30.32 H new ATOM 0 HA ASN A 34 8.157 -18.034 10.733 1.00 33.14 H new ATOM 0 HB2 ASN A 34 5.374 -17.642 11.900 1.00 64.01 H new ATOM 0 HB3 ASN A 34 5.709 -18.785 10.615 1.00 64.01 H new ATOM 0 HD21 ASN A 34 7.095 -21.266 12.693 1.00 43.21 H new ATOM 0 HD22 ASN A 34 6.665 -20.746 11.060 1.00 43.21 H new ATOM 475 N GLY A 35 7.880 -16.074 9.040 1.00 75.20 N ATOM 476 CA GLY A 35 7.596 -15.311 7.839 1.00 74.35 C ATOM 477 C GLY A 35 7.425 -16.194 6.618 1.00 24.00 C ATOM 478 O GLY A 35 8.228 -16.139 5.686 1.00 1.21 O ATOM 0 H GLY A 35 8.869 -16.149 9.276 1.00 75.20 H new ATOM 0 HA2 GLY A 35 6.689 -14.726 7.990 1.00 74.35 H new ATOM 0 HA3 GLY A 35 8.406 -14.604 7.662 1.00 74.35 H new