USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=13 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 Set 1.1: A 13 THR OG1 : rot 141:sc= 1.06 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.51 K(o=1.6,f=-3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0744 (180deg=-0.408) USER MOD Single : A 17 SER OG : rot 140:sc= -0.936 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.569 USER MOD Single : A 23 TYR OH : rot -117:sc= 0.363 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.38 K(o=-1.4,f=-12!) USER MOD Single : A 27 THR OG1 : rot -71:sc= 0.188 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.937 X(o=-0.94,f=-0.51) USER MOD Single : A 32 SER OG : rot -170:sc= -0.403 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 4.516 1.511 -1.389 1.00 45.04 N ATOM 9 CA SER A 11 5.941 1.227 -1.262 1.00 1.44 C ATOM 10 C SER A 11 6.535 0.811 -2.604 1.00 34.31 C ATOM 11 O SER A 11 7.604 0.203 -2.660 1.00 74.02 O ATOM 12 CB SER A 11 6.173 0.126 -0.225 1.00 15.41 C ATOM 13 OG SER A 11 6.621 0.670 1.005 1.00 60.34 O ATOM 0 HA SER A 11 6.439 2.138 -0.932 1.00 1.44 H new ATOM 0 HB2 SER A 11 5.248 -0.429 -0.066 1.00 15.41 H new ATOM 0 HB3 SER A 11 6.909 -0.584 -0.602 1.00 15.41 H new ATOM 0 HG SER A 11 6.760 -0.053 1.651 1.00 60.34 H new ATOM 19 N TRP A 12 5.833 1.142 -3.682 1.00 21.12 N ATOM 20 CA TRP A 12 6.290 0.802 -5.025 1.00 13.33 C ATOM 21 C TRP A 12 7.212 1.884 -5.576 1.00 24.23 C ATOM 22 O TRP A 12 7.340 2.961 -4.993 1.00 43.54 O ATOM 23 CB TRP A 12 5.094 0.610 -5.959 1.00 11.31 C ATOM 24 CG TRP A 12 4.193 -0.514 -5.547 1.00 15.04 C ATOM 25 CD1 TRP A 12 3.403 -0.565 -4.433 1.00 61.44 C ATOM 26 CD2 TRP A 12 3.990 -1.749 -6.242 1.00 21.12 C ATOM 27 NE1 TRP A 12 2.722 -1.758 -4.395 1.00 20.23 N ATOM 28 CE2 TRP A 12 3.064 -2.502 -5.493 1.00 50.42 C ATOM 29 CE3 TRP A 12 4.499 -2.292 -7.425 1.00 1.33 C ATOM 30 CZ2 TRP A 12 2.640 -3.767 -5.890 1.00 54.10 C ATOM 31 CZ3 TRP A 12 4.077 -3.548 -7.817 1.00 2.20 C ATOM 32 CH2 TRP A 12 3.154 -4.274 -7.052 1.00 44.22 C ATOM 0 H TRP A 12 4.946 1.645 -3.653 1.00 21.12 H new ATOM 0 HA TRP A 12 6.850 -0.131 -4.966 1.00 13.33 H new ATOM 0 HB2 TRP A 12 4.517 1.534 -5.994 1.00 11.31 H new ATOM 0 HB3 TRP A 12 5.458 0.423 -6.969 1.00 11.31 H new ATOM 0 HD1 TRP A 12 3.325 0.217 -3.692 1.00 61.44 H new ATOM 0 HE1 TRP A 12 2.067 -2.043 -3.667 1.00 20.23 H new ATOM 0 HE3 TRP A 12 5.210 -1.740 -8.022 1.00 1.33 H new ATOM 0 HZ2 TRP A 12 1.930 -4.329 -5.301 1.00 54.10 H new ATOM 0 HZ3 TRP A 12 4.465 -3.978 -8.729 1.00 2.20 H new ATOM 0 HH2 TRP A 12 2.843 -5.253 -7.386 1.00 44.22 H new ATOM 43 N THR A 13 7.855 1.591 -6.702 1.00 74.42 N ATOM 44 CA THR A 13 8.766 2.538 -7.331 1.00 63.11 C ATOM 45 C THR A 13 8.557 2.584 -8.840 1.00 74.22 C ATOM 46 O THR A 13 8.726 1.579 -9.530 1.00 4.10 O ATOM 47 CB THR A 13 10.236 2.181 -7.039 1.00 41.41 C ATOM 48 OG1 THR A 13 10.497 0.827 -7.423 1.00 22.23 O ATOM 49 CG2 THR A 13 10.555 2.366 -5.563 1.00 51.32 C ATOM 0 H THR A 13 7.761 0.704 -7.197 1.00 74.42 H new ATOM 0 HA THR A 13 8.546 3.518 -6.907 1.00 63.11 H new ATOM 0 HB THR A 13 10.871 2.851 -7.618 1.00 41.41 H new ATOM 0 HG1 THR A 13 11.386 0.768 -7.831 1.00 22.23 H new ATOM 0 HG21 THR A 13 11.598 2.108 -5.381 1.00 51.32 H new ATOM 0 HG22 THR A 13 10.384 3.405 -5.281 1.00 51.32 H new ATOM 0 HG23 THR A 13 9.912 1.718 -4.968 1.00 51.32 H new ATOM 57 N GLU A 14 8.187 3.756 -9.346 1.00 42.34 N ATOM 58 CA GLU A 14 7.954 3.932 -10.775 1.00 65.52 C ATOM 59 C GLU A 14 9.270 3.910 -11.547 1.00 65.15 C ATOM 60 O GLU A 14 10.110 4.797 -11.391 1.00 11.21 O ATOM 61 CB GLU A 14 7.218 5.247 -11.037 1.00 44.10 C ATOM 62 CG GLU A 14 7.089 5.589 -12.512 1.00 2.22 C ATOM 63 CD GLU A 14 7.998 6.730 -12.928 1.00 35.11 C ATOM 64 OE1 GLU A 14 8.005 7.766 -12.231 1.00 22.15 O ATOM 65 OE2 GLU A 14 8.700 6.587 -13.950 1.00 60.03 O ATOM 0 H GLU A 14 8.042 4.598 -8.788 1.00 42.34 H new ATOM 0 HA GLU A 14 7.336 3.104 -11.121 1.00 65.52 H new ATOM 0 HB2 GLU A 14 6.222 5.190 -10.597 1.00 44.10 H new ATOM 0 HB3 GLU A 14 7.744 6.056 -10.530 1.00 44.10 H new ATOM 0 HG2 GLU A 14 7.324 4.707 -13.108 1.00 2.22 H new ATOM 0 HG3 GLU A 14 6.055 5.855 -12.730 1.00 2.22 H new ATOM 72 N HIS A 15 9.444 2.889 -12.381 1.00 53.34 N ATOM 73 CA HIS A 15 10.657 2.751 -13.179 1.00 3.03 C ATOM 74 C HIS A 15 10.349 2.892 -14.666 1.00 70.43 C ATOM 75 O HIS A 15 9.193 3.053 -15.059 1.00 44.33 O ATOM 76 CB HIS A 15 11.319 1.399 -12.909 1.00 10.44 C ATOM 77 CG HIS A 15 11.948 1.301 -11.553 1.00 33.52 C ATOM 78 ND1 HIS A 15 13.213 1.772 -11.274 1.00 1.22 N ATOM 79 CD2 HIS A 15 11.477 0.782 -10.395 1.00 23.35 C ATOM 80 CE1 HIS A 15 13.494 1.546 -10.003 1.00 45.10 C ATOM 81 NE2 HIS A 15 12.457 0.946 -9.447 1.00 4.41 N ATOM 0 H HIS A 15 8.760 2.145 -12.521 1.00 53.34 H new ATOM 0 HA HIS A 15 11.344 3.547 -12.892 1.00 3.03 H new ATOM 0 HB2 HIS A 15 10.573 0.611 -13.012 1.00 10.44 H new ATOM 0 HB3 HIS A 15 12.080 1.218 -13.668 1.00 10.44 H new ATOM 0 HD1 HIS A 15 13.835 2.224 -11.944 1.00 1.22 H new ATOM 0 HD2 HIS A 15 10.510 0.324 -10.245 1.00 23.35 H new ATOM 0 HE1 HIS A 15 14.415 1.807 -9.503 1.00 45.10 H new ATOM 89 N LYS A 16 11.390 2.830 -15.490 1.00 30.23 N ATOM 90 CA LYS A 16 11.232 2.950 -16.934 1.00 73.42 C ATOM 91 C LYS A 16 11.794 1.724 -17.647 1.00 21.33 C ATOM 92 O LYS A 16 12.962 1.375 -17.474 1.00 41.33 O ATOM 93 CB LYS A 16 11.931 4.213 -17.442 1.00 33.15 C ATOM 94 CG LYS A 16 11.272 4.822 -18.667 1.00 13.21 C ATOM 95 CD LYS A 16 10.061 5.659 -18.291 1.00 13.34 C ATOM 96 CE LYS A 16 9.484 6.380 -19.499 1.00 72.15 C ATOM 97 NZ LYS A 16 10.466 7.322 -20.104 1.00 54.22 N ATOM 0 H LYS A 16 12.353 2.697 -15.181 1.00 30.23 H new ATOM 0 HA LYS A 16 10.166 3.019 -17.152 1.00 73.42 H new ATOM 0 HB2 LYS A 16 11.949 4.954 -16.643 1.00 33.15 H new ATOM 0 HB3 LYS A 16 12.968 3.974 -17.679 1.00 33.15 H new ATOM 0 HG2 LYS A 16 11.993 5.443 -19.199 1.00 13.21 H new ATOM 0 HG3 LYS A 16 10.969 4.029 -19.350 1.00 13.21 H new ATOM 0 HD2 LYS A 16 9.298 5.018 -17.850 1.00 13.34 H new ATOM 0 HD3 LYS A 16 10.343 6.388 -17.531 1.00 13.34 H new ATOM 0 HE2 LYS A 16 9.175 5.648 -20.246 1.00 72.15 H new ATOM 0 HE3 LYS A 16 8.590 6.929 -19.202 1.00 72.15 H new ATOM 0 HZ1 LYS A 16 9.966 8.003 -20.711 1.00 54.22 H new ATOM 0 HZ2 LYS A 16 10.967 7.833 -19.349 1.00 54.22 H new ATOM 0 HZ3 LYS A 16 11.152 6.789 -20.675 1.00 54.22 H new ATOM 111 N SER A 17 10.956 1.074 -18.448 1.00 40.33 N ATOM 112 CA SER A 17 11.369 -0.114 -19.185 1.00 64.13 C ATOM 113 C SER A 17 12.398 0.240 -20.255 1.00 55.53 C ATOM 114 O SER A 17 12.512 1.388 -20.687 1.00 33.21 O ATOM 115 CB SER A 17 10.157 -0.788 -19.830 1.00 54.44 C ATOM 116 OG SER A 17 9.358 0.156 -20.523 1.00 72.01 O ATOM 0 H SER A 17 9.986 1.350 -18.603 1.00 40.33 H new ATOM 0 HA SER A 17 11.828 -0.807 -18.480 1.00 64.13 H new ATOM 0 HB2 SER A 17 10.492 -1.562 -20.520 1.00 54.44 H new ATOM 0 HB3 SER A 17 9.560 -1.281 -19.063 1.00 54.44 H new ATOM 0 HG SER A 17 9.043 -0.237 -21.364 1.00 72.01 H new ATOM 122 N PRO A 18 13.165 -0.768 -20.694 1.00 70.15 N ATOM 123 CA PRO A 18 14.197 -0.589 -21.720 1.00 3.13 C ATOM 124 C PRO A 18 13.605 -0.310 -23.097 1.00 34.43 C ATOM 125 O PRO A 18 14.331 -0.033 -24.051 1.00 61.12 O ATOM 126 CB PRO A 18 14.937 -1.929 -21.717 1.00 34.22 C ATOM 127 CG PRO A 18 13.938 -2.911 -21.208 1.00 64.33 C ATOM 128 CD PRO A 18 13.084 -2.161 -20.224 1.00 73.25 C ATOM 0 HA PRO A 18 14.837 0.267 -21.508 1.00 3.13 H new ATOM 0 HB2 PRO A 18 15.279 -2.195 -22.717 1.00 34.22 H new ATOM 0 HB3 PRO A 18 15.819 -1.893 -21.077 1.00 34.22 H new ATOM 0 HG2 PRO A 18 13.335 -3.311 -22.023 1.00 64.33 H new ATOM 0 HG3 PRO A 18 14.431 -3.758 -20.731 1.00 64.33 H new ATOM 0 HD2 PRO A 18 12.057 -2.526 -20.224 1.00 73.25 H new ATOM 0 HD3 PRO A 18 13.459 -2.264 -19.206 1.00 73.25 H new ATOM 136 N ASP A 19 12.282 -0.386 -23.192 1.00 52.44 N ATOM 137 CA ASP A 19 11.591 -0.140 -24.453 1.00 42.12 C ATOM 138 C ASP A 19 11.129 1.311 -24.546 1.00 20.12 C ATOM 139 O ASP A 19 11.020 1.870 -25.636 1.00 75.33 O ATOM 140 CB ASP A 19 10.393 -1.080 -24.595 1.00 0.15 C ATOM 141 CG ASP A 19 10.065 -1.386 -26.043 1.00 23.54 C ATOM 142 OD1 ASP A 19 10.850 -2.112 -26.688 1.00 65.42 O ATOM 143 OD2 ASP A 19 9.023 -0.901 -26.530 1.00 63.32 O ATOM 0 H ASP A 19 11.667 -0.616 -22.412 1.00 52.44 H new ATOM 0 HA ASP A 19 12.292 -0.332 -25.266 1.00 42.12 H new ATOM 0 HB2 ASP A 19 10.601 -2.011 -24.068 1.00 0.15 H new ATOM 0 HB3 ASP A 19 9.523 -0.630 -24.116 1.00 0.15 H new ATOM 148 N GLY A 20 10.858 1.915 -23.393 1.00 12.31 N ATOM 149 CA GLY A 20 10.409 3.295 -23.366 1.00 43.23 C ATOM 150 C GLY A 20 9.116 3.470 -22.595 1.00 21.31 C ATOM 151 O GLY A 20 8.510 4.541 -22.620 1.00 41.05 O ATOM 0 H GLY A 20 10.941 1.473 -22.477 1.00 12.31 H new ATOM 0 HA2 GLY A 20 11.183 3.917 -22.916 1.00 43.23 H new ATOM 0 HA3 GLY A 20 10.270 3.648 -24.388 1.00 43.23 H new ATOM 155 N ARG A 21 8.691 2.414 -21.908 1.00 45.12 N ATOM 156 CA ARG A 21 7.460 2.455 -21.129 1.00 22.44 C ATOM 157 C ARG A 21 7.754 2.762 -19.663 1.00 65.52 C ATOM 158 O ARG A 21 8.831 3.254 -19.324 1.00 63.41 O ATOM 159 CB ARG A 21 6.715 1.123 -21.242 1.00 43.34 C ATOM 160 CG ARG A 21 6.843 0.469 -22.608 1.00 61.41 C ATOM 161 CD ARG A 21 6.184 -0.901 -22.633 1.00 71.50 C ATOM 162 NE ARG A 21 5.335 -1.079 -23.808 1.00 33.01 N ATOM 163 CZ ARG A 21 4.153 -0.492 -23.956 1.00 15.53 C ATOM 164 NH1 ARG A 21 3.682 0.308 -23.008 1.00 25.51 N ATOM 165 NH2 ARG A 21 3.438 -0.702 -25.054 1.00 22.41 N ATOM 0 H ARG A 21 9.181 1.520 -21.875 1.00 45.12 H new ATOM 0 HA ARG A 21 6.832 3.250 -21.531 1.00 22.44 H new ATOM 0 HB2 ARG A 21 7.095 0.438 -20.484 1.00 43.34 H new ATOM 0 HB3 ARG A 21 5.660 1.287 -21.024 1.00 43.34 H new ATOM 0 HG2 ARG A 21 6.385 1.108 -23.363 1.00 61.41 H new ATOM 0 HG3 ARG A 21 7.897 0.372 -22.869 1.00 61.41 H new ATOM 0 HD2 ARG A 21 6.953 -1.673 -22.621 1.00 71.50 H new ATOM 0 HD3 ARG A 21 5.586 -1.032 -21.731 1.00 71.50 H new ATOM 0 HE ARG A 21 5.668 -1.687 -24.556 1.00 33.01 H new ATOM 0 HH11 ARG A 21 4.228 0.474 -22.163 1.00 25.51 H new ATOM 0 HH12 ARG A 21 2.774 0.757 -23.125 1.00 25.51 H new ATOM 0 HH21 ARG A 21 3.796 -1.315 -25.786 1.00 22.41 H new ATOM 0 HH22 ARG A 21 2.530 -0.250 -25.166 1.00 22.41 H new ATOM 179 N THR A 22 6.790 2.468 -18.797 1.00 15.11 N ATOM 180 CA THR A 22 6.944 2.714 -17.369 1.00 32.13 C ATOM 181 C THR A 22 6.320 1.592 -16.547 1.00 71.42 C ATOM 182 O THR A 22 5.161 1.230 -16.752 1.00 31.14 O ATOM 183 CB THR A 22 6.304 4.053 -16.957 1.00 11.12 C ATOM 184 OG1 THR A 22 6.999 5.140 -17.578 1.00 70.13 O ATOM 185 CG2 THR A 22 6.332 4.224 -15.445 1.00 44.25 C ATOM 0 H THR A 22 5.893 2.059 -19.060 1.00 15.11 H new ATOM 0 HA THR A 22 8.015 2.755 -17.170 1.00 32.13 H new ATOM 0 HB THR A 22 5.265 4.051 -17.287 1.00 11.12 H new ATOM 0 HG1 THR A 22 6.585 5.988 -17.312 1.00 70.13 H new ATOM 0 HG21 THR A 22 5.875 5.177 -15.178 1.00 44.25 H new ATOM 0 HG22 THR A 22 5.777 3.411 -14.977 1.00 44.25 H new ATOM 0 HG23 THR A 22 7.364 4.207 -15.096 1.00 44.25 H new ATOM 193 N TYR A 23 7.095 1.045 -15.617 1.00 72.53 N ATOM 194 CA TYR A 23 6.618 -0.039 -14.765 1.00 40.44 C ATOM 195 C TYR A 23 7.014 0.198 -13.311 1.00 60.51 C ATOM 196 O TYR A 23 8.136 0.614 -13.021 1.00 13.20 O ATOM 197 CB TYR A 23 7.178 -1.378 -15.247 1.00 34.20 C ATOM 198 CG TYR A 23 8.631 -1.591 -14.889 1.00 30.33 C ATOM 199 CD1 TYR A 23 9.646 -1.130 -15.718 1.00 71.02 C ATOM 200 CD2 TYR A 23 8.989 -2.255 -13.722 1.00 4.42 C ATOM 201 CE1 TYR A 23 10.975 -1.323 -15.395 1.00 43.05 C ATOM 202 CE2 TYR A 23 10.316 -2.451 -13.390 1.00 40.33 C ATOM 203 CZ TYR A 23 11.305 -1.983 -14.230 1.00 62.33 C ATOM 204 OH TYR A 23 12.628 -2.178 -13.904 1.00 51.14 O ATOM 0 H TYR A 23 8.056 1.334 -15.434 1.00 72.53 H new ATOM 0 HA TYR A 23 5.530 -0.065 -14.827 1.00 40.44 H new ATOM 0 HB2 TYR A 23 6.585 -2.186 -14.818 1.00 34.20 H new ATOM 0 HB3 TYR A 23 7.066 -1.440 -16.329 1.00 34.20 H new ATOM 0 HD1 TYR A 23 9.392 -0.612 -16.631 1.00 71.02 H new ATOM 0 HD2 TYR A 23 8.217 -2.624 -13.063 1.00 4.42 H new ATOM 0 HE1 TYR A 23 11.752 -0.959 -16.051 1.00 43.05 H new ATOM 0 HE2 TYR A 23 10.577 -2.968 -12.478 1.00 40.33 H new ATOM 0 HH TYR A 23 12.822 -3.138 -13.885 1.00 51.14 H new ATOM 214 N TYR A 24 6.085 -0.073 -12.401 1.00 1.51 N ATOM 215 CA TYR A 24 6.335 0.112 -10.976 1.00 73.42 C ATOM 216 C TYR A 24 6.913 -1.157 -10.356 1.00 51.21 C ATOM 217 O TYR A 24 6.797 -2.246 -10.919 1.00 54.41 O ATOM 218 CB TYR A 24 5.042 0.501 -10.257 1.00 23.03 C ATOM 219 CG TYR A 24 4.400 1.756 -10.803 1.00 12.03 C ATOM 220 CD1 TYR A 24 3.743 1.748 -12.027 1.00 44.12 C ATOM 221 CD2 TYR A 24 4.448 2.950 -10.093 1.00 65.13 C ATOM 222 CE1 TYR A 24 3.156 2.893 -12.530 1.00 72.31 C ATOM 223 CE2 TYR A 24 3.862 4.099 -10.588 1.00 4.02 C ATOM 224 CZ TYR A 24 3.218 4.065 -11.807 1.00 13.53 C ATOM 225 OH TYR A 24 2.632 5.207 -12.304 1.00 4.44 O ATOM 0 H TYR A 24 5.153 -0.421 -12.624 1.00 1.51 H new ATOM 0 HA TYR A 24 7.063 0.915 -10.861 1.00 73.42 H new ATOM 0 HB2 TYR A 24 4.332 -0.323 -10.333 1.00 23.03 H new ATOM 0 HB3 TYR A 24 5.254 0.643 -9.197 1.00 23.03 H new ATOM 0 HD1 TYR A 24 3.690 0.831 -12.595 1.00 44.12 H new ATOM 0 HD2 TYR A 24 4.952 2.980 -9.138 1.00 65.13 H new ATOM 0 HE1 TYR A 24 2.651 2.870 -13.485 1.00 72.31 H new ATOM 0 HE2 TYR A 24 3.908 5.019 -10.024 1.00 4.02 H new ATOM 0 HH TYR A 24 2.765 5.944 -11.672 1.00 4.44 H new ATOM 235 N TYR A 25 7.536 -1.007 -9.192 1.00 72.44 N ATOM 236 CA TYR A 25 8.134 -2.139 -8.495 1.00 23.40 C ATOM 237 C TYR A 25 7.941 -2.014 -6.987 1.00 20.12 C ATOM 238 O TYR A 25 8.369 -1.037 -6.374 1.00 54.32 O ATOM 239 CB TYR A 25 9.625 -2.237 -8.823 1.00 21.00 C ATOM 240 CG TYR A 25 10.288 -3.476 -8.264 1.00 42.40 C ATOM 241 CD1 TYR A 25 10.570 -3.585 -6.908 1.00 44.11 C ATOM 242 CD2 TYR A 25 10.632 -4.537 -9.092 1.00 74.22 C ATOM 243 CE1 TYR A 25 11.177 -4.714 -6.393 1.00 71.35 C ATOM 244 CE2 TYR A 25 11.237 -5.671 -8.586 1.00 70.21 C ATOM 245 CZ TYR A 25 11.508 -5.755 -7.236 1.00 50.33 C ATOM 246 OH TYR A 25 12.111 -6.882 -6.727 1.00 71.12 O ATOM 0 H TYR A 25 7.640 -0.113 -8.712 1.00 72.44 H new ATOM 0 HA TYR A 25 7.634 -3.047 -8.833 1.00 23.40 H new ATOM 0 HB2 TYR A 25 9.752 -2.224 -9.906 1.00 21.00 H new ATOM 0 HB3 TYR A 25 10.133 -1.355 -8.432 1.00 21.00 H new ATOM 0 HD1 TYR A 25 10.310 -2.773 -6.245 1.00 44.11 H new ATOM 0 HD2 TYR A 25 10.423 -4.474 -10.150 1.00 74.22 H new ATOM 0 HE1 TYR A 25 11.391 -4.781 -5.337 1.00 71.35 H new ATOM 0 HE2 TYR A 25 11.496 -6.487 -9.244 1.00 70.21 H new ATOM 0 HH TYR A 25 12.277 -7.520 -7.452 1.00 71.12 H new ATOM 256 N ASN A 26 7.294 -3.013 -6.395 1.00 13.41 N ATOM 257 CA ASN A 26 7.043 -3.016 -4.958 1.00 50.32 C ATOM 258 C ASN A 26 8.320 -3.328 -4.184 1.00 11.42 C ATOM 259 O ASN A 26 8.836 -4.444 -4.239 1.00 22.42 O ATOM 260 CB ASN A 26 5.960 -4.039 -4.611 1.00 14.33 C ATOM 261 CG ASN A 26 5.356 -3.798 -3.240 1.00 73.55 C ATOM 262 OD1 ASN A 26 5.990 -3.210 -2.365 1.00 23.33 O ATOM 263 ND2 ASN A 26 4.123 -4.254 -3.049 1.00 62.31 N ATOM 0 H ASN A 26 6.934 -3.830 -6.888 1.00 13.41 H new ATOM 0 HA ASN A 26 6.699 -2.022 -4.672 1.00 50.32 H new ATOM 0 HB2 ASN A 26 5.173 -4.000 -5.364 1.00 14.33 H new ATOM 0 HB3 ASN A 26 6.386 -5.042 -4.646 1.00 14.33 H new ATOM 0 HD21 ASN A 26 3.664 -4.122 -2.148 1.00 62.31 H new ATOM 0 HD22 ASN A 26 3.635 -4.736 -3.804 1.00 62.31 H new ATOM 270 N THR A 27 8.825 -2.333 -3.461 1.00 3.21 N ATOM 271 CA THR A 27 10.042 -2.500 -2.676 1.00 14.14 C ATOM 272 C THR A 27 9.732 -3.074 -1.298 1.00 11.22 C ATOM 273 O THR A 27 10.615 -3.178 -0.447 1.00 34.51 O ATOM 274 CB THR A 27 10.789 -1.164 -2.506 1.00 41.35 C ATOM 275 OG1 THR A 27 10.309 -0.477 -1.345 1.00 70.40 O ATOM 276 CG2 THR A 27 10.608 -0.283 -3.733 1.00 75.05 C ATOM 0 H THR A 27 8.410 -1.403 -3.403 1.00 3.21 H new ATOM 0 HA THR A 27 10.678 -3.196 -3.223 1.00 14.14 H new ATOM 0 HB THR A 27 11.851 -1.380 -2.386 1.00 41.35 H new ATOM 0 HG1 THR A 27 9.405 -0.139 -1.515 1.00 70.40 H new ATOM 0 HG21 THR A 27 11.144 0.655 -3.590 1.00 75.05 H new ATOM 0 HG22 THR A 27 11.002 -0.796 -4.610 1.00 75.05 H new ATOM 0 HG23 THR A 27 9.548 -0.076 -3.879 1.00 75.05 H new ATOM 284 N GLU A 28 8.473 -3.445 -1.085 1.00 41.34 N ATOM 285 CA GLU A 28 8.048 -4.008 0.191 1.00 64.34 C ATOM 286 C GLU A 28 7.718 -5.491 0.047 1.00 21.25 C ATOM 287 O GLU A 28 7.930 -6.279 0.970 1.00 14.34 O ATOM 288 CB GLU A 28 6.831 -3.253 0.727 1.00 13.10 C ATOM 289 CG GLU A 28 6.138 -3.957 1.882 1.00 40.41 C ATOM 290 CD GLU A 28 5.217 -3.035 2.658 1.00 21.54 C ATOM 291 OE1 GLU A 28 5.707 -2.021 3.196 1.00 4.21 O ATOM 292 OE2 GLU A 28 4.005 -3.330 2.728 1.00 43.03 O ATOM 0 H GLU A 28 7.730 -3.366 -1.779 1.00 41.34 H new ATOM 0 HA GLU A 28 8.871 -3.903 0.898 1.00 64.34 H new ATOM 0 HB2 GLU A 28 7.144 -2.261 1.052 1.00 13.10 H new ATOM 0 HB3 GLU A 28 6.116 -3.112 -0.083 1.00 13.10 H new ATOM 0 HG2 GLU A 28 5.563 -4.799 1.497 1.00 40.41 H new ATOM 0 HG3 GLU A 28 6.890 -4.366 2.557 1.00 40.41 H new ATOM 299 N THR A 29 7.197 -5.866 -1.117 1.00 2.11 N ATOM 300 CA THR A 29 6.836 -7.253 -1.382 1.00 14.34 C ATOM 301 C THR A 29 7.611 -7.805 -2.572 1.00 60.40 C ATOM 302 O THR A 29 7.456 -8.970 -2.941 1.00 52.31 O ATOM 303 CB THR A 29 5.327 -7.398 -1.654 1.00 54.44 C ATOM 304 OG1 THR A 29 4.860 -8.660 -1.167 1.00 34.33 O ATOM 305 CG2 THR A 29 5.032 -7.283 -3.142 1.00 42.35 C ATOM 0 H THR A 29 7.016 -5.228 -1.892 1.00 2.11 H new ATOM 0 HA THR A 29 7.093 -7.823 -0.489 1.00 14.34 H new ATOM 0 HB THR A 29 4.808 -6.594 -1.133 1.00 54.44 H new ATOM 0 HG1 THR A 29 3.899 -8.743 -1.343 1.00 34.33 H new ATOM 0 HG21 THR A 29 3.960 -7.389 -3.310 1.00 42.35 H new ATOM 0 HG22 THR A 29 5.362 -6.309 -3.504 1.00 42.35 H new ATOM 0 HG23 THR A 29 5.562 -8.069 -3.680 1.00 42.35 H new ATOM 313 N LYS A 30 8.447 -6.964 -3.170 1.00 3.42 N ATOM 314 CA LYS A 30 9.250 -7.368 -4.318 1.00 53.22 C ATOM 315 C LYS A 30 8.359 -7.776 -5.487 1.00 63.24 C ATOM 316 O LYS A 30 8.330 -8.943 -5.878 1.00 51.21 O ATOM 317 CB LYS A 30 10.174 -8.527 -3.938 1.00 51.10 C ATOM 318 CG LYS A 30 11.209 -8.161 -2.888 1.00 54.42 C ATOM 319 CD LYS A 30 10.714 -8.472 -1.486 1.00 2.15 C ATOM 320 CE LYS A 30 11.701 -7.999 -0.429 1.00 20.30 C ATOM 321 NZ LYS A 30 11.580 -8.781 0.832 1.00 21.54 N ATOM 0 H LYS A 30 8.586 -5.997 -2.878 1.00 3.42 H new ATOM 0 HA LYS A 30 9.855 -6.515 -4.625 1.00 53.22 H new ATOM 0 HB2 LYS A 30 9.570 -9.355 -3.568 1.00 51.10 H new ATOM 0 HB3 LYS A 30 10.686 -8.881 -4.833 1.00 51.10 H new ATOM 0 HG2 LYS A 30 12.132 -8.709 -3.079 1.00 54.42 H new ATOM 0 HG3 LYS A 30 11.446 -7.100 -2.964 1.00 54.42 H new ATOM 0 HD2 LYS A 30 9.749 -7.992 -1.325 1.00 2.15 H new ATOM 0 HD3 LYS A 30 10.557 -9.546 -1.384 1.00 2.15 H new ATOM 0 HE2 LYS A 30 12.717 -8.087 -0.815 1.00 20.30 H new ATOM 0 HE3 LYS A 30 11.530 -6.943 -0.219 1.00 20.30 H new ATOM 0 HZ1 LYS A 30 12.269 -8.428 1.527 1.00 21.54 H new ATOM 0 HZ2 LYS A 30 10.618 -8.677 1.214 1.00 21.54 H new ATOM 0 HZ3 LYS A 30 11.768 -9.785 0.637 1.00 21.54 H new ATOM 335 N GLN A 31 7.637 -6.808 -6.042 1.00 11.15 N ATOM 336 CA GLN A 31 6.747 -7.068 -7.167 1.00 33.13 C ATOM 337 C GLN A 31 6.968 -6.052 -8.282 1.00 53.40 C ATOM 338 O GLN A 31 7.890 -5.239 -8.220 1.00 51.45 O ATOM 339 CB GLN A 31 5.288 -7.032 -6.709 1.00 14.40 C ATOM 340 CG GLN A 31 4.567 -8.361 -6.866 1.00 24.23 C ATOM 341 CD GLN A 31 4.212 -8.666 -8.307 1.00 55.35 C ATOM 342 OE1 GLN A 31 4.681 -9.649 -8.880 1.00 61.34 O ATOM 343 NE2 GLN A 31 3.377 -7.821 -8.903 1.00 22.43 N ATOM 0 H GLN A 31 7.651 -5.837 -5.731 1.00 11.15 H new ATOM 0 HA GLN A 31 6.974 -8.061 -7.555 1.00 33.13 H new ATOM 0 HB2 GLN A 31 5.252 -6.730 -5.662 1.00 14.40 H new ATOM 0 HB3 GLN A 31 4.756 -6.270 -7.279 1.00 14.40 H new ATOM 0 HG2 GLN A 31 5.197 -9.160 -6.474 1.00 24.23 H new ATOM 0 HG3 GLN A 31 3.657 -8.349 -6.266 1.00 24.23 H new ATOM 0 HE21 GLN A 31 3.012 -7.018 -8.390 1.00 22.43 H new ATOM 0 HE22 GLN A 31 3.101 -7.975 -9.873 1.00 22.43 H new ATOM 352 N SER A 32 6.116 -6.104 -9.301 1.00 12.10 N ATOM 353 CA SER A 32 6.221 -5.190 -10.433 1.00 34.24 C ATOM 354 C SER A 32 4.903 -5.121 -11.198 1.00 51.35 C ATOM 355 O SER A 32 4.077 -6.031 -11.122 1.00 11.14 O ATOM 356 CB SER A 32 7.346 -5.633 -11.370 1.00 53.11 C ATOM 357 OG SER A 32 7.353 -7.041 -11.528 1.00 63.13 O ATOM 0 H SER A 32 5.345 -6.769 -9.366 1.00 12.10 H new ATOM 0 HA SER A 32 6.450 -4.196 -10.047 1.00 34.24 H new ATOM 0 HB2 SER A 32 7.223 -5.155 -12.342 1.00 53.11 H new ATOM 0 HB3 SER A 32 8.306 -5.304 -10.972 1.00 53.11 H new ATOM 0 HG SER A 32 8.168 -7.313 -11.999 1.00 63.13 H new ATOM 363 N THR A 33 4.712 -4.033 -11.939 1.00 4.35 N ATOM 364 CA THR A 33 3.496 -3.842 -12.718 1.00 11.21 C ATOM 365 C THR A 33 3.666 -2.721 -13.737 1.00 11.11 C ATOM 366 O THR A 33 4.585 -1.909 -13.633 1.00 24.13 O ATOM 367 CB THR A 33 2.293 -3.518 -11.812 1.00 20.43 C ATOM 368 OG1 THR A 33 1.121 -3.313 -12.608 1.00 51.31 O ATOM 369 CG2 THR A 33 2.566 -2.279 -10.972 1.00 73.52 C ATOM 0 H THR A 33 5.385 -3.271 -12.015 1.00 4.35 H new ATOM 0 HA THR A 33 3.306 -4.779 -13.241 1.00 11.21 H new ATOM 0 HB THR A 33 2.133 -4.363 -11.142 1.00 20.43 H new ATOM 0 HG1 THR A 33 0.334 -3.268 -12.026 1.00 51.31 H new ATOM 0 HG21 THR A 33 1.702 -2.070 -10.341 1.00 73.52 H new ATOM 0 HG22 THR A 33 3.441 -2.450 -10.345 1.00 73.52 H new ATOM 0 HG23 THR A 33 2.750 -1.428 -11.628 1.00 73.52 H new ATOM 377 N TRP A 34 2.774 -2.682 -14.720 1.00 42.32 N ATOM 378 CA TRP A 34 2.826 -1.658 -15.758 1.00 71.43 C ATOM 379 C TRP A 34 1.880 -0.507 -15.435 1.00 71.13 C ATOM 380 O TRP A 34 1.829 0.487 -16.159 1.00 74.43 O ATOM 381 CB TRP A 34 2.468 -2.263 -17.117 1.00 44.31 C ATOM 382 CG TRP A 34 3.520 -3.187 -17.651 1.00 63.13 C ATOM 383 CD1 TRP A 34 3.438 -4.546 -17.761 1.00 2.11 C ATOM 384 CD2 TRP A 34 4.813 -2.820 -18.146 1.00 75.05 C ATOM 385 NE1 TRP A 34 4.602 -5.046 -18.294 1.00 53.34 N ATOM 386 CE2 TRP A 34 5.460 -4.007 -18.541 1.00 24.25 C ATOM 387 CE3 TRP A 34 5.485 -1.604 -18.297 1.00 74.24 C ATOM 388 CZ2 TRP A 34 6.747 -4.011 -19.074 1.00 34.25 C ATOM 389 CZ3 TRP A 34 6.761 -1.610 -18.826 1.00 42.12 C ATOM 390 CH2 TRP A 34 7.381 -2.807 -19.210 1.00 2.51 C ATOM 0 H TRP A 34 2.007 -3.347 -14.821 1.00 42.32 H new ATOM 0 HA TRP A 34 3.843 -1.267 -15.798 1.00 71.43 H new ATOM 0 HB2 TRP A 34 1.528 -2.807 -17.028 1.00 44.31 H new ATOM 0 HB3 TRP A 34 2.304 -1.458 -17.833 1.00 44.31 H new ATOM 0 HD1 TRP A 34 2.584 -5.140 -17.472 1.00 2.11 H new ATOM 0 HE1 TRP A 34 4.796 -6.031 -18.476 1.00 53.34 H new ATOM 0 HE3 TRP A 34 5.015 -0.676 -18.005 1.00 74.24 H new ATOM 0 HZ2 TRP A 34 7.227 -4.932 -19.369 1.00 34.25 H new ATOM 0 HZ3 TRP A 34 7.290 -0.676 -18.946 1.00 42.12 H new ATOM 0 HH2 TRP A 34 8.379 -2.778 -19.621 1.00 2.51 H new ATOM 401 N GLU A 35 1.133 -0.648 -14.344 1.00 64.24 N ATOM 402 CA GLU A 35 0.189 0.382 -13.928 1.00 32.44 C ATOM 403 C GLU A 35 0.544 0.917 -12.544 1.00 12.45 C ATOM 404 O GLU A 35 1.268 0.275 -11.783 1.00 60.30 O ATOM 405 CB GLU A 35 -1.236 -0.175 -13.921 1.00 34.01 C ATOM 406 CG GLU A 35 -1.345 -1.562 -13.310 1.00 14.12 C ATOM 407 CD GLU A 35 -2.759 -2.109 -13.353 1.00 61.23 C ATOM 408 OE1 GLU A 35 -3.186 -2.564 -14.435 1.00 34.34 O ATOM 409 OE2 GLU A 35 -3.437 -2.082 -12.305 1.00 73.30 O ATOM 0 H GLU A 35 1.163 -1.464 -13.733 1.00 64.24 H new ATOM 0 HA GLU A 35 0.247 1.203 -14.642 1.00 32.44 H new ATOM 0 HB2 GLU A 35 -1.881 0.508 -13.368 1.00 34.01 H new ATOM 0 HB3 GLU A 35 -1.609 -0.208 -14.945 1.00 34.01 H new ATOM 0 HG2 GLU A 35 -0.680 -2.242 -13.842 1.00 14.12 H new ATOM 0 HG3 GLU A 35 -1.004 -1.527 -12.275 1.00 14.12 H new ATOM 509 N ALA B 4 18.805 -1.635 -12.593 1.00 73.35 N ATOM 510 CA ALA B 4 17.369 -1.494 -12.384 1.00 42.33 C ATOM 511 C ALA B 4 16.717 -2.846 -12.120 1.00 31.52 C ATOM 512 O ALA B 4 17.268 -3.901 -12.435 1.00 65.04 O ATOM 513 CB ALA B 4 16.724 -0.821 -13.587 1.00 44.11 C ATOM 0 HA ALA B 4 17.215 -0.868 -11.505 1.00 42.33 H new ATOM 0 HB1 ALA B 4 15.652 -0.722 -13.417 1.00 44.11 H new ATOM 0 HB2 ALA B 4 17.161 0.167 -13.729 1.00 44.11 H new ATOM 0 HB3 ALA B 4 16.896 -1.425 -14.478 1.00 44.11 H new ATOM 519 N PRO B 5 15.515 -2.819 -11.526 1.00 14.41 N ATOM 520 CA PRO B 5 14.761 -4.035 -11.206 1.00 5.24 C ATOM 521 C PRO B 5 14.238 -4.738 -12.453 1.00 53.33 C ATOM 522 O PRO B 5 14.263 -4.194 -13.558 1.00 34.42 O ATOM 523 CB PRO B 5 13.598 -3.518 -10.355 1.00 25.10 C ATOM 524 CG PRO B 5 13.423 -2.099 -10.775 1.00 23.45 C ATOM 525 CD PRO B 5 14.798 -1.598 -11.122 1.00 14.53 C ATOM 0 HA PRO B 5 15.380 -4.777 -10.701 1.00 5.24 H new ATOM 0 HB2 PRO B 5 12.691 -4.097 -10.530 1.00 25.10 H new ATOM 0 HB3 PRO B 5 13.823 -3.591 -9.291 1.00 25.10 H new ATOM 0 HG2 PRO B 5 12.753 -2.025 -11.632 1.00 23.45 H new ATOM 0 HG3 PRO B 5 12.982 -1.506 -9.974 1.00 23.45 H new ATOM 0 HD2 PRO B 5 14.767 -0.865 -11.928 1.00 14.53 H new ATOM 0 HD3 PRO B 5 15.276 -1.115 -10.270 1.00 14.53 H new ATOM 533 N PRO B 6 13.751 -5.975 -12.276 1.00 41.02 N ATOM 534 CA PRO B 6 13.211 -6.778 -13.377 1.00 30.30 C ATOM 535 C PRO B 6 11.889 -6.228 -13.902 1.00 44.01 C ATOM 536 O PRO B 6 11.275 -5.361 -13.279 1.00 72.03 O ATOM 537 CB PRO B 6 13.002 -8.155 -12.742 1.00 62.40 C ATOM 538 CG PRO B 6 12.828 -7.880 -11.288 1.00 44.23 C ATOM 539 CD PRO B 6 13.690 -6.685 -10.987 1.00 42.14 C ATOM 0 HA PRO B 6 13.877 -6.787 -14.239 1.00 30.30 H new ATOM 0 HB2 PRO B 6 12.127 -8.654 -13.158 1.00 62.40 H new ATOM 0 HB3 PRO B 6 13.856 -8.808 -12.922 1.00 62.40 H new ATOM 0 HG2 PRO B 6 11.783 -7.677 -11.051 1.00 44.23 H new ATOM 0 HG3 PRO B 6 13.130 -8.740 -10.689 1.00 44.23 H new ATOM 0 HD2 PRO B 6 13.255 -6.062 -10.205 1.00 42.14 H new ATOM 0 HD3 PRO B 6 14.681 -6.981 -10.644 1.00 42.14 H new ATOM 547 N LEU B 7 11.457 -6.737 -15.051 1.00 12.45 N ATOM 548 CA LEU B 7 10.207 -6.296 -15.660 1.00 35.14 C ATOM 549 C LEU B 7 9.035 -7.143 -15.173 1.00 24.52 C ATOM 550 O LEU B 7 9.169 -8.339 -14.910 1.00 40.15 O ATOM 551 CB LEU B 7 10.305 -6.370 -17.184 1.00 63.13 C ATOM 552 CG LEU B 7 10.186 -5.040 -17.930 1.00 24.41 C ATOM 553 CD1 LEU B 7 11.118 -4.003 -17.323 1.00 10.10 C ATOM 554 CD2 LEU B 7 10.488 -5.230 -19.409 1.00 53.25 C ATOM 0 H LEU B 7 11.953 -7.455 -15.579 1.00 12.45 H new ATOM 0 HA LEU B 7 10.032 -5.262 -15.363 1.00 35.14 H new ATOM 0 HB2 LEU B 7 11.260 -6.826 -17.445 1.00 63.13 H new ATOM 0 HB3 LEU B 7 9.524 -7.038 -17.546 1.00 63.13 H new ATOM 0 HG LEU B 7 9.162 -4.680 -17.832 1.00 24.41 H new ATOM 0 HD11 LEU B 7 11.020 -3.063 -17.866 1.00 10.10 H new ATOM 0 HD12 LEU B 7 10.856 -3.846 -16.277 1.00 10.10 H new ATOM 0 HD13 LEU B 7 12.147 -4.355 -17.390 1.00 10.10 H new ATOM 0 HD21 LEU B 7 10.399 -4.274 -19.924 1.00 53.25 H new ATOM 0 HD22 LEU B 7 11.502 -5.613 -19.527 1.00 53.25 H new ATOM 0 HD23 LEU B 7 9.780 -5.940 -19.837 1.00 53.25 H new ATOM 566 N PRO B 8 7.858 -6.512 -15.051 1.00 23.14 N ATOM 567 CA PRO B 8 6.640 -7.190 -14.598 1.00 11.44 C ATOM 568 C PRO B 8 6.112 -8.182 -15.627 1.00 74.44 C ATOM 569 O PRO B 8 6.563 -8.202 -16.773 1.00 14.02 O ATOM 570 CB PRO B 8 5.647 -6.041 -14.404 1.00 34.25 C ATOM 571 CG PRO B 8 6.128 -4.966 -15.316 1.00 33.12 C ATOM 572 CD PRO B 8 7.626 -5.088 -15.346 1.00 21.22 C ATOM 0 HA PRO B 8 6.812 -7.780 -13.698 1.00 11.44 H new ATOM 0 HB2 PRO B 8 4.632 -6.348 -14.655 1.00 34.25 H new ATOM 0 HB3 PRO B 8 5.630 -5.703 -13.368 1.00 34.25 H new ATOM 0 HG2 PRO B 8 5.707 -5.084 -16.314 1.00 33.12 H new ATOM 0 HG3 PRO B 8 5.824 -3.983 -14.956 1.00 33.12 H new ATOM 0 HD2 PRO B 8 8.033 -4.807 -16.318 1.00 21.22 H new ATOM 0 HD3 PRO B 8 8.097 -4.442 -14.605 1.00 21.22 H new