USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.336 K(o=-0.34,f=-1.5!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.546 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.056 0.501 -0.151 1.00 62.23 N ATOM 2 CA LYS A 1 3.010 -0.188 -1.013 1.00 4.35 C ATOM 3 C LYS A 1 2.290 -1.068 -2.029 1.00 14.32 C ATOM 4 O LYS A 1 1.192 -1.558 -1.770 1.00 74.53 O ATOM 5 CB LYS A 1 3.966 -1.038 -0.172 1.00 72.14 C ATOM 6 CG LYS A 1 5.432 -0.802 -0.493 1.00 33.23 C ATOM 7 CD LYS A 1 6.323 -1.144 0.690 1.00 51.04 C ATOM 8 CE LYS A 1 6.488 0.044 1.625 1.00 40.11 C ATOM 9 NZ LYS A 1 7.221 -0.326 2.867 1.00 1.22 N ATOM 0 H1 LYS A 1 2.570 1.094 0.532 1.00 62.23 H new ATOM 0 H2 LYS A 1 1.434 1.100 -0.731 1.00 62.23 H new ATOM 0 H3 LYS A 1 1.482 -0.199 0.361 1.00 62.23 H new ATOM 0 HA LYS A 1 3.583 0.565 -1.554 1.00 4.35 H new ATOM 0 HB2 LYS A 1 3.795 -0.826 0.883 1.00 72.14 H new ATOM 0 HB3 LYS A 1 3.734 -2.092 -0.327 1.00 72.14 H new ATOM 0 HG2 LYS A 1 5.719 -1.407 -1.353 1.00 33.23 H new ATOM 0 HG3 LYS A 1 5.581 0.241 -0.773 1.00 33.23 H new ATOM 0 HD2 LYS A 1 5.895 -1.983 1.238 1.00 51.04 H new ATOM 0 HD3 LYS A 1 7.301 -1.464 0.330 1.00 51.04 H new ATOM 0 HE2 LYS A 1 7.025 0.840 1.110 1.00 40.11 H new ATOM 0 HE3 LYS A 1 5.507 0.439 1.887 1.00 40.11 H new ATOM 0 HZ1 LYS A 1 7.313 0.511 3.478 1.00 1.22 H new ATOM 0 HZ2 LYS A 1 6.696 -1.068 3.372 1.00 1.22 H new ATOM 0 HZ3 LYS A 1 8.167 -0.680 2.619 1.00 1.22 H new ATOM 23 N ASN A 2 2.916 -1.264 -3.185 1.00 11.05 N ATOM 24 CA ASN A 2 2.334 -2.086 -4.239 1.00 60.12 C ATOM 25 C ASN A 2 2.529 -3.570 -3.942 1.00 51.14 C ATOM 26 O ASN A 2 3.644 -4.088 -4.014 1.00 54.21 O ATOM 27 CB ASN A 2 2.962 -1.738 -5.591 1.00 35.15 C ATOM 28 CG ASN A 2 2.528 -0.376 -6.096 1.00 12.43 C ATOM 29 OD1 ASN A 2 1.452 0.113 -5.750 1.00 2.41 O ATOM 30 ND2 ASN A 2 3.366 0.244 -6.919 1.00 14.23 N ATOM 0 H ASN A 2 3.826 -0.865 -3.415 1.00 11.05 H new ATOM 0 HA ASN A 2 1.265 -1.879 -4.278 1.00 60.12 H new ATOM 0 HB2 ASN A 2 4.048 -1.760 -5.501 1.00 35.15 H new ATOM 0 HB3 ASN A 2 2.688 -2.498 -6.322 1.00 35.15 H new ATOM 0 HD21 ASN A 2 3.128 1.163 -7.291 1.00 14.23 H new ATOM 0 HD22 ASN A 2 4.247 -0.199 -7.179 1.00 14.23 H new ATOM 37 N LYS A 3 1.437 -4.249 -3.609 1.00 72.31 N ATOM 38 CA LYS A 3 1.485 -5.674 -3.303 1.00 23.11 C ATOM 39 C LYS A 3 1.505 -6.505 -4.582 1.00 34.12 C ATOM 40 O LYS A 3 2.279 -7.454 -4.705 1.00 42.33 O ATOM 41 CB LYS A 3 0.285 -6.073 -2.441 1.00 50.42 C ATOM 42 CG LYS A 3 0.189 -5.300 -1.137 1.00 41.11 C ATOM 43 CD LYS A 3 -0.444 -6.137 -0.038 1.00 43.01 C ATOM 44 CE LYS A 3 -1.957 -6.196 -0.184 1.00 25.33 C ATOM 45 NZ LYS A 3 -2.469 -7.591 -0.087 1.00 63.25 N ATOM 0 H LYS A 3 0.507 -3.835 -3.544 1.00 72.31 H new ATOM 0 HA LYS A 3 2.403 -5.870 -2.749 1.00 23.11 H new ATOM 0 HB2 LYS A 3 -0.630 -5.919 -3.013 1.00 50.42 H new ATOM 0 HB3 LYS A 3 0.346 -7.138 -2.218 1.00 50.42 H new ATOM 0 HG2 LYS A 3 1.185 -4.983 -0.827 1.00 41.11 H new ATOM 0 HG3 LYS A 3 -0.399 -4.396 -1.292 1.00 41.11 H new ATOM 0 HD2 LYS A 3 -0.035 -7.147 -0.067 1.00 43.01 H new ATOM 0 HD3 LYS A 3 -0.187 -5.717 0.934 1.00 43.01 H new ATOM 0 HE2 LYS A 3 -2.421 -5.584 0.590 1.00 25.33 H new ATOM 0 HE3 LYS A 3 -2.246 -5.769 -1.144 1.00 25.33 H new ATOM 0 HZ1 LYS A 3 -3.504 -7.589 -0.191 1.00 63.25 H new ATOM 0 HZ2 LYS A 3 -2.046 -8.169 -0.841 1.00 63.25 H new ATOM 0 HZ3 LYS A 3 -2.215 -7.990 0.839 1.00 63.25 H new ATOM 59 N SER A 4 0.648 -6.142 -5.531 1.00 44.44 N ATOM 60 CA SER A 4 0.566 -6.855 -6.800 1.00 70.43 C ATOM 61 C SER A 4 0.827 -5.913 -7.972 1.00 33.14 C ATOM 62 O SER A 4 1.217 -6.346 -9.056 1.00 21.22 O ATOM 63 CB SER A 4 -0.809 -7.509 -6.953 1.00 64.44 C ATOM 64 OG SER A 4 -0.938 -8.631 -6.097 1.00 11.33 O ATOM 0 H SER A 4 0.001 -5.358 -5.445 1.00 44.44 H new ATOM 0 HA SER A 4 1.332 -7.630 -6.803 1.00 70.43 H new ATOM 0 HB2 SER A 4 -1.588 -6.782 -6.725 1.00 64.44 H new ATOM 0 HB3 SER A 4 -0.955 -7.818 -7.988 1.00 64.44 H new ATOM 0 HG SER A 4 -1.826 -9.030 -6.212 1.00 11.33 H new ATOM 70 N ARG A 5 0.608 -4.622 -7.744 1.00 73.13 N ATOM 71 CA ARG A 5 0.817 -3.618 -8.780 1.00 43.30 C ATOM 72 C ARG A 5 2.239 -3.691 -9.329 1.00 22.22 C ATOM 73 O ARG A 5 2.498 -3.298 -10.467 1.00 31.45 O ATOM 74 CB ARG A 5 0.545 -2.218 -8.226 1.00 30.24 C ATOM 75 CG ARG A 5 -0.916 -1.806 -8.302 1.00 71.35 C ATOM 76 CD ARG A 5 -1.073 -0.295 -8.243 1.00 43.10 C ATOM 77 NE ARG A 5 -1.577 0.253 -9.499 1.00 73.13 N ATOM 78 CZ ARG A 5 -2.846 0.164 -9.883 1.00 0.22 C ATOM 79 NH1 ARG A 5 -3.734 -0.447 -9.111 1.00 11.10 N ATOM 80 NH2 ARG A 5 -3.229 0.688 -11.040 1.00 64.03 N ATOM 0 H ARG A 5 0.286 -4.247 -6.852 1.00 73.13 H new ATOM 0 HA ARG A 5 0.120 -3.822 -9.593 1.00 43.30 H new ATOM 0 HB2 ARG A 5 0.871 -2.178 -7.187 1.00 30.24 H new ATOM 0 HB3 ARG A 5 1.147 -1.495 -8.777 1.00 30.24 H new ATOM 0 HG2 ARG A 5 -1.354 -2.182 -9.227 1.00 71.35 H new ATOM 0 HG3 ARG A 5 -1.467 -2.262 -7.480 1.00 71.35 H new ATOM 0 HD2 ARG A 5 -1.755 -0.033 -7.434 1.00 43.10 H new ATOM 0 HD3 ARG A 5 -0.111 0.160 -8.009 1.00 43.10 H new ATOM 0 HE ARG A 5 -0.919 0.730 -10.115 1.00 73.13 H new ATOM 0 HH11 ARG A 5 -3.444 -0.850 -8.220 1.00 11.10 H new ATOM 0 HH12 ARG A 5 -4.708 -0.514 -9.408 1.00 11.10 H new ATOM 0 HH21 ARG A 5 -2.549 1.160 -11.636 1.00 64.03 H new ATOM 0 HH22 ARG A 5 -4.203 0.619 -11.333 1.00 64.03 H new ATOM 94 N VAL A 6 3.158 -4.197 -8.512 1.00 0.31 N ATOM 95 CA VAL A 6 4.553 -4.322 -8.915 1.00 65.42 C ATOM 96 C VAL A 6 4.714 -5.353 -10.027 1.00 34.42 C ATOM 97 O VAL A 6 5.769 -5.448 -10.652 1.00 62.11 O ATOM 98 CB VAL A 6 5.447 -4.722 -7.726 1.00 64.34 C ATOM 99 CG1 VAL A 6 6.917 -4.627 -8.107 1.00 71.55 C ATOM 100 CG2 VAL A 6 5.145 -3.852 -6.516 1.00 53.22 C ATOM 0 H VAL A 6 2.961 -4.527 -7.567 1.00 0.31 H new ATOM 0 HA VAL A 6 4.865 -3.344 -9.282 1.00 65.42 H new ATOM 0 HB VAL A 6 5.230 -5.758 -7.464 1.00 64.34 H new ATOM 0 HG11 VAL A 6 7.533 -4.913 -7.255 1.00 71.55 H new ATOM 0 HG12 VAL A 6 7.120 -5.297 -8.943 1.00 71.55 H new ATOM 0 HG13 VAL A 6 7.152 -3.603 -8.397 1.00 71.55 H new ATOM 0 HG21 VAL A 6 5.786 -4.149 -5.686 1.00 53.22 H new ATOM 0 HG22 VAL A 6 5.332 -2.807 -6.763 1.00 53.22 H new ATOM 0 HG23 VAL A 6 4.100 -3.976 -6.230 1.00 53.22 H new ATOM 110 N ALA A 7 3.658 -6.124 -10.268 1.00 21.22 N ATOM 111 CA ALA A 7 3.680 -7.147 -11.306 1.00 63.00 C ATOM 112 C ALA A 7 4.167 -6.573 -12.632 1.00 51.32 C ATOM 113 O ALA A 7 4.657 -7.303 -13.493 1.00 62.43 O ATOM 114 CB ALA A 7 2.299 -7.762 -11.470 1.00 75.44 C ATOM 0 H ALA A 7 2.777 -6.059 -9.758 1.00 21.22 H new ATOM 0 HA ALA A 7 4.378 -7.926 -10.999 1.00 63.00 H new ATOM 0 HB1 ALA A 7 2.330 -8.524 -12.248 1.00 75.44 H new ATOM 0 HB2 ALA A 7 1.989 -8.217 -10.529 1.00 75.44 H new ATOM 0 HB3 ALA A 7 1.586 -6.986 -11.750 1.00 75.44 H new ATOM 120 N ARG A 8 4.028 -5.261 -12.790 1.00 54.51 N ATOM 121 CA ARG A 8 4.451 -4.589 -14.013 1.00 5.13 C ATOM 122 C ARG A 8 5.866 -5.010 -14.402 1.00 54.20 C ATOM 123 O ARG A 8 6.240 -4.958 -15.573 1.00 15.21 O ATOM 124 CB ARG A 8 4.391 -3.071 -13.833 1.00 51.13 C ATOM 125 CG ARG A 8 3.106 -2.585 -13.182 1.00 70.35 C ATOM 126 CD ARG A 8 2.384 -1.575 -14.060 1.00 71.35 C ATOM 127 NE ARG A 8 1.820 -2.194 -15.257 1.00 34.53 N ATOM 128 CZ ARG A 8 1.338 -1.504 -16.284 1.00 45.14 C ATOM 129 NH1 ARG A 8 1.354 -0.178 -16.262 1.00 35.32 N ATOM 130 NH2 ARG A 8 0.841 -2.139 -17.338 1.00 23.42 N ATOM 0 H ARG A 8 3.626 -4.642 -12.086 1.00 54.51 H new ATOM 0 HA ARG A 8 3.770 -4.880 -14.813 1.00 5.13 H new ATOM 0 HB2 ARG A 8 5.239 -2.752 -13.227 1.00 51.13 H new ATOM 0 HB3 ARG A 8 4.498 -2.594 -14.807 1.00 51.13 H new ATOM 0 HG2 ARG A 8 2.451 -3.435 -12.989 1.00 70.35 H new ATOM 0 HG3 ARG A 8 3.334 -2.132 -12.217 1.00 70.35 H new ATOM 0 HD2 ARG A 8 1.587 -1.101 -13.487 1.00 71.35 H new ATOM 0 HD3 ARG A 8 3.078 -0.787 -14.352 1.00 71.35 H new ATOM 0 HE ARG A 8 1.795 -3.212 -15.307 1.00 34.53 H new ATOM 0 HH11 ARG A 8 1.737 0.314 -15.455 1.00 35.32 H new ATOM 0 HH12 ARG A 8 0.983 0.350 -17.052 1.00 35.32 H new ATOM 0 HH21 ARG A 8 0.829 -3.159 -17.360 1.00 23.42 H new ATOM 0 HH22 ARG A 8 0.471 -1.607 -18.126 1.00 23.42 H new ATOM 144 N GLY A 9 6.648 -5.426 -13.411 1.00 33.43 N ATOM 145 CA GLY A 9 8.012 -5.849 -13.670 1.00 34.34 C ATOM 146 C GLY A 9 8.109 -6.806 -14.841 1.00 65.02 C ATOM 147 O GLY A 9 8.965 -6.646 -15.712 1.00 23.35 O ATOM 0 H GLY A 9 6.362 -5.478 -12.433 1.00 33.43 H new ATOM 0 HA2 GLY A 9 8.629 -4.973 -13.868 1.00 34.34 H new ATOM 0 HA3 GLY A 9 8.416 -6.328 -12.778 1.00 34.34 H new ATOM 151 N TRP A 10 7.233 -7.803 -14.863 1.00 72.21 N ATOM 152 CA TRP A 10 7.225 -8.791 -15.936 1.00 45.25 C ATOM 153 C TRP A 10 5.841 -8.900 -16.566 1.00 62.31 C ATOM 154 O TRP A 10 5.270 -7.905 -17.009 1.00 51.20 O ATOM 155 CB TRP A 10 7.667 -10.155 -15.405 1.00 31.32 C ATOM 156 CG TRP A 10 7.045 -10.509 -14.088 1.00 74.41 C ATOM 157 CD1 TRP A 10 6.071 -11.441 -13.866 1.00 23.32 C ATOM 158 CD2 TRP A 10 7.352 -9.935 -12.813 1.00 70.40 C ATOM 159 NE1 TRP A 10 5.755 -11.481 -12.529 1.00 60.12 N ATOM 160 CE2 TRP A 10 6.527 -10.568 -11.862 1.00 3.41 C ATOM 161 CE3 TRP A 10 8.245 -8.951 -12.382 1.00 12.32 C ATOM 162 CZ2 TRP A 10 6.570 -10.245 -10.508 1.00 50.42 C ATOM 163 CZ3 TRP A 10 8.286 -8.631 -11.038 1.00 33.10 C ATOM 164 CH2 TRP A 10 7.453 -9.277 -10.114 1.00 4.20 C ATOM 0 H TRP A 10 6.518 -7.949 -14.150 1.00 72.21 H new ATOM 0 HA TRP A 10 7.927 -8.463 -16.703 1.00 45.25 H new ATOM 0 HB2 TRP A 10 7.413 -10.922 -16.137 1.00 31.32 H new ATOM 0 HB3 TRP A 10 8.752 -10.162 -15.300 1.00 31.32 H new ATOM 0 HD1 TRP A 10 5.616 -12.056 -14.629 1.00 23.32 H new ATOM 0 HE1 TRP A 10 5.058 -12.092 -12.103 1.00 60.12 H new ATOM 0 HE3 TRP A 10 8.892 -8.449 -13.086 1.00 12.32 H new ATOM 0 HZ2 TRP A 10 5.929 -10.741 -9.794 1.00 50.42 H new ATOM 0 HZ3 TRP A 10 8.971 -7.870 -10.694 1.00 33.10 H new ATOM 0 HH2 TRP A 10 7.509 -9.005 -9.070 1.00 4.20 H new ATOM 175 N GLY A 11 5.307 -10.117 -16.602 1.00 75.24 N ATOM 176 CA GLY A 11 3.993 -10.333 -17.180 1.00 31.30 C ATOM 177 C GLY A 11 3.074 -11.110 -16.257 1.00 44.42 C ATOM 178 O GLY A 11 2.821 -10.691 -15.127 1.00 74.55 O ATOM 0 H GLY A 11 5.760 -10.957 -16.242 1.00 75.24 H new ATOM 0 HA2 GLY A 11 3.539 -9.370 -17.413 1.00 31.30 H new ATOM 0 HA3 GLY A 11 4.098 -10.872 -18.122 1.00 31.30 H new ATOM 182 N ARG A 12 2.573 -12.242 -16.739 1.00 64.33 N ATOM 183 CA ARG A 12 1.675 -13.077 -15.951 1.00 23.14 C ATOM 184 C ARG A 12 2.199 -14.508 -15.864 1.00 11.34 C ATOM 185 O ARG A 12 2.001 -15.193 -14.860 1.00 63.01 O ATOM 186 CB ARG A 12 0.273 -13.072 -16.561 1.00 75.40 C ATOM 187 CG ARG A 12 0.270 -13.086 -18.081 1.00 13.31 C ATOM 188 CD ARG A 12 -0.942 -13.823 -18.629 1.00 52.22 C ATOM 189 NE ARG A 12 -2.003 -12.905 -19.036 1.00 31.22 N ATOM 190 CZ ARG A 12 -3.014 -13.253 -19.825 1.00 23.55 C ATOM 191 NH1 ARG A 12 -3.100 -14.492 -20.289 1.00 32.43 N ATOM 192 NH2 ARG A 12 -3.941 -12.362 -20.150 1.00 43.41 N ATOM 0 H ARG A 12 2.774 -12.602 -17.672 1.00 64.33 H new ATOM 0 HA ARG A 12 1.627 -12.664 -14.943 1.00 23.14 H new ATOM 0 HB2 ARG A 12 -0.275 -13.941 -16.197 1.00 75.40 H new ATOM 0 HB3 ARG A 12 -0.262 -12.188 -16.213 1.00 75.40 H new ATOM 0 HG2 ARG A 12 0.275 -12.062 -18.455 1.00 13.31 H new ATOM 0 HG3 ARG A 12 1.181 -13.562 -18.443 1.00 13.31 H new ATOM 0 HD2 ARG A 12 -0.641 -14.431 -19.482 1.00 52.22 H new ATOM 0 HD3 ARG A 12 -1.325 -14.506 -17.870 1.00 52.22 H new ATOM 0 HE ARG A 12 -1.966 -11.944 -18.696 1.00 31.22 H new ATOM 0 HH11 ARG A 12 -2.389 -15.180 -20.040 1.00 32.43 H new ATOM 0 HH12 ARG A 12 -3.877 -14.757 -20.894 1.00 32.43 H new ATOM 0 HH21 ARG A 12 -3.878 -11.408 -19.794 1.00 43.41 H new ATOM 0 HH22 ARG A 12 -4.716 -12.631 -20.756 1.00 43.41 H new ATOM 206 N LYS A 13 2.867 -14.953 -16.922 1.00 44.11 N ATOM 207 CA LYS A 13 3.421 -16.301 -16.967 1.00 32.14 C ATOM 208 C LYS A 13 4.222 -16.603 -15.704 1.00 13.50 C ATOM 209 O LYS A 13 4.366 -17.761 -15.311 1.00 10.21 O ATOM 210 CB LYS A 13 4.311 -16.469 -18.200 1.00 51.22 C ATOM 211 CG LYS A 13 5.074 -15.210 -18.575 1.00 61.21 C ATOM 212 CD LYS A 13 6.108 -15.486 -19.654 1.00 4.24 C ATOM 213 CE LYS A 13 5.595 -15.095 -21.031 1.00 1.40 C ATOM 214 NZ LYS A 13 6.581 -14.263 -21.775 1.00 2.33 N ATOM 0 H LYS A 13 3.038 -14.399 -17.761 1.00 44.11 H new ATOM 0 HA LYS A 13 2.591 -17.005 -17.027 1.00 32.14 H new ATOM 0 HB2 LYS A 13 5.023 -17.274 -18.017 1.00 51.22 H new ATOM 0 HB3 LYS A 13 3.694 -16.775 -19.045 1.00 51.22 H new ATOM 0 HG2 LYS A 13 4.375 -14.450 -18.925 1.00 61.21 H new ATOM 0 HG3 LYS A 13 5.568 -14.806 -17.691 1.00 61.21 H new ATOM 0 HD2 LYS A 13 7.021 -14.933 -19.434 1.00 4.24 H new ATOM 0 HD3 LYS A 13 6.367 -16.545 -19.648 1.00 4.24 H new ATOM 0 HE2 LYS A 13 5.373 -15.995 -21.605 1.00 1.40 H new ATOM 0 HE3 LYS A 13 4.660 -14.544 -20.927 1.00 1.40 H new ATOM 0 HZ1 LYS A 13 6.194 -14.017 -22.708 1.00 2.33 H new ATOM 0 HZ2 LYS A 13 6.774 -13.392 -21.240 1.00 2.33 H new ATOM 0 HZ3 LYS A 13 7.465 -14.798 -21.897 1.00 2.33 H new ATOM 228 N CYS A 14 4.739 -15.554 -15.073 1.00 32.42 N ATOM 229 CA CYS A 14 5.525 -15.707 -13.854 1.00 32.34 C ATOM 230 C CYS A 14 4.618 -15.824 -12.633 1.00 13.20 C ATOM 231 O CYS A 14 3.665 -15.063 -12.462 1.00 1.31 O ATOM 232 CB CYS A 14 6.478 -14.523 -13.685 1.00 30.44 C ATOM 233 SG CYS A 14 8.211 -14.995 -13.476 1.00 0.01 S ATOM 0 H CYS A 14 4.628 -14.589 -15.385 1.00 32.42 H new ATOM 0 HA CYS A 14 6.108 -16.624 -13.940 1.00 32.34 H new ATOM 0 HB2 CYS A 14 6.392 -13.874 -14.556 1.00 30.44 H new ATOM 0 HB3 CYS A 14 6.165 -13.939 -12.820 1.00 30.44 H new ATOM 0 HG CYS A 14 8.962 -13.937 -13.555 1.00 0.01 H new ATOM 239 N PRO A 15 4.917 -16.800 -11.764 1.00 25.33 N ATOM 240 CA PRO A 15 4.140 -17.041 -10.544 1.00 43.51 C ATOM 241 C PRO A 15 4.323 -15.932 -9.513 1.00 33.32 C ATOM 242 O PRO A 15 3.396 -15.601 -8.771 1.00 63.44 O ATOM 243 CB PRO A 15 4.708 -18.361 -10.016 1.00 55.34 C ATOM 244 CG PRO A 15 6.092 -18.424 -10.564 1.00 13.04 C ATOM 245 CD PRO A 15 6.039 -17.745 -11.904 1.00 55.31 C ATOM 0 HA PRO A 15 3.069 -17.072 -10.742 1.00 43.51 H new ATOM 0 HB2 PRO A 15 4.712 -18.382 -8.926 1.00 55.34 H new ATOM 0 HB3 PRO A 15 4.111 -19.210 -10.349 1.00 55.34 H new ATOM 0 HG2 PRO A 15 6.797 -17.923 -9.901 1.00 13.04 H new ATOM 0 HG3 PRO A 15 6.426 -19.457 -10.663 1.00 13.04 H new ATOM 0 HD2 PRO A 15 6.972 -17.230 -12.131 1.00 55.31 H new ATOM 0 HD3 PRO A 15 5.865 -18.459 -12.709 1.00 55.31 H new ATOM 253 N LEU A 16 5.522 -15.362 -9.470 1.00 55.54 N ATOM 254 CA LEU A 16 5.825 -14.289 -8.529 1.00 44.14 C ATOM 255 C LEU A 16 4.607 -13.400 -8.305 1.00 55.21 C ATOM 256 O LEU A 16 4.171 -13.200 -7.171 1.00 3.41 O ATOM 257 CB LEU A 16 6.996 -13.449 -9.044 1.00 31.02 C ATOM 258 CG LEU A 16 7.904 -14.123 -10.073 1.00 3.32 C ATOM 259 CD1 LEU A 16 8.907 -13.126 -10.633 1.00 23.20 C ATOM 260 CD2 LEU A 16 8.622 -15.313 -9.453 1.00 13.12 C ATOM 0 H LEU A 16 6.300 -15.625 -10.075 1.00 55.54 H new ATOM 0 HA LEU A 16 6.101 -14.742 -7.576 1.00 44.14 H new ATOM 0 HB2 LEU A 16 6.596 -12.536 -9.485 1.00 31.02 H new ATOM 0 HB3 LEU A 16 7.606 -13.151 -8.191 1.00 31.02 H new ATOM 0 HG LEU A 16 7.285 -14.485 -10.894 1.00 3.32 H new ATOM 0 HD11 LEU A 16 9.545 -13.623 -11.364 1.00 23.20 H new ATOM 0 HD12 LEU A 16 8.375 -12.306 -11.115 1.00 23.20 H new ATOM 0 HD13 LEU A 16 9.521 -12.734 -9.823 1.00 23.20 H new ATOM 0 HD21 LEU A 16 9.264 -15.780 -10.200 1.00 13.12 H new ATOM 0 HD22 LEU A 16 9.229 -14.975 -8.614 1.00 13.12 H new ATOM 0 HD23 LEU A 16 7.888 -16.038 -9.101 1.00 13.12 H new ATOM 272 N PHE A 17 4.058 -12.870 -9.394 1.00 25.22 N ATOM 273 CA PHE A 17 2.888 -12.003 -9.316 1.00 64.33 C ATOM 274 C PHE A 17 1.791 -12.485 -10.261 1.00 31.25 C ATOM 275 O PHE A 17 0.843 -11.757 -10.552 1.00 45.40 O ATOM 276 CB PHE A 17 3.272 -10.562 -9.656 1.00 2.42 C ATOM 277 CG PHE A 17 3.855 -9.807 -8.495 1.00 70.12 C ATOM 278 CD1 PHE A 17 3.341 -8.575 -8.125 1.00 4.23 C ATOM 279 CD2 PHE A 17 4.917 -10.330 -7.775 1.00 32.22 C ATOM 280 CE1 PHE A 17 3.875 -7.878 -7.057 1.00 1.01 C ATOM 281 CE2 PHE A 17 5.454 -9.638 -6.706 1.00 23.31 C ATOM 282 CZ PHE A 17 4.934 -8.410 -6.347 1.00 73.23 C ATOM 0 H PHE A 17 4.405 -13.026 -10.340 1.00 25.22 H new ATOM 0 HA PHE A 17 2.507 -12.039 -8.296 1.00 64.33 H new ATOM 0 HB2 PHE A 17 3.993 -10.570 -10.473 1.00 2.42 H new ATOM 0 HB3 PHE A 17 2.389 -10.034 -10.016 1.00 2.42 H new ATOM 0 HD1 PHE A 17 2.514 -8.154 -8.677 1.00 4.23 H new ATOM 0 HD2 PHE A 17 5.330 -11.289 -8.052 1.00 32.22 H new ATOM 0 HE1 PHE A 17 3.465 -6.919 -6.778 1.00 1.01 H new ATOM 0 HE2 PHE A 17 6.280 -10.058 -6.151 1.00 23.31 H new ATOM 0 HZ PHE A 17 5.354 -7.867 -5.513 1.00 73.23 H new ATOM 292 N GLY A 18 1.927 -13.719 -10.736 1.00 63.50 N ATOM 293 CA GLY A 18 0.942 -14.278 -11.643 1.00 34.22 C ATOM 294 C GLY A 18 0.631 -13.353 -12.803 1.00 21.40 C ATOM 295 O GLY A 18 -0.459 -12.786 -12.879 1.00 21.41 O ATOM 0 H GLY A 18 2.702 -14.342 -10.509 1.00 63.50 H new ATOM 0 HA2 GLY A 18 1.307 -15.230 -12.029 1.00 34.22 H new ATOM 0 HA3 GLY A 18 0.024 -14.488 -11.093 1.00 34.22 H new TER 299 GLY A 18