USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=14 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 140:sc= 0.988 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.19 K(o=1.2,f=-3.8) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 150:sc= -1.21 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.713 USER MOD Single : A 23 TYR OH : rot -116:sc= 0.324 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= -1.77 K(o=-1.8,f=-11!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.298 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 146:sc= -0.402 (180deg=-1.03) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.482 F(o=-1.1,f=-0.48) USER MOD Single : A 32 SER OG : rot -174:sc= -0.426 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.0665 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 4.307 -2.929 -0.861 1.00 22.41 N ATOM 9 CA SER A 11 5.752 -3.128 -0.851 1.00 51.34 C ATOM 10 C SER A 11 6.300 -3.199 -2.273 1.00 52.15 C ATOM 11 O SER A 11 7.398 -3.705 -2.502 1.00 62.43 O ATOM 12 CB SER A 11 6.107 -4.407 -0.091 1.00 44.21 C ATOM 13 OG SER A 11 6.903 -4.120 1.046 1.00 12.31 O ATOM 0 HA SER A 11 6.208 -2.276 -0.346 1.00 51.34 H new ATOM 0 HB2 SER A 11 5.194 -4.915 0.219 1.00 44.21 H new ATOM 0 HB3 SER A 11 6.643 -5.089 -0.751 1.00 44.21 H new ATOM 0 HG SER A 11 7.115 -4.954 1.516 1.00 12.31 H new ATOM 19 N TRP A 12 5.526 -2.688 -3.225 1.00 24.24 N ATOM 20 CA TRP A 12 5.933 -2.693 -4.625 1.00 63.52 C ATOM 21 C TRP A 12 6.820 -1.494 -4.939 1.00 1.40 C ATOM 22 O TRP A 12 6.964 -0.584 -4.121 1.00 64.12 O ATOM 23 CB TRP A 12 4.704 -2.686 -5.535 1.00 33.21 C ATOM 24 CG TRP A 12 3.834 -3.895 -5.368 1.00 32.25 C ATOM 25 CD1 TRP A 12 3.096 -4.228 -4.268 1.00 31.04 C ATOM 26 CD2 TRP A 12 3.613 -4.932 -6.330 1.00 24.22 C ATOM 27 NE1 TRP A 12 2.430 -5.410 -4.488 1.00 50.42 N ATOM 28 CE2 TRP A 12 2.730 -5.861 -5.746 1.00 60.30 C ATOM 29 CE3 TRP A 12 4.074 -5.165 -7.628 1.00 64.32 C ATOM 30 CZ2 TRP A 12 2.302 -7.004 -6.417 1.00 13.41 C ATOM 31 CZ3 TRP A 12 3.649 -6.300 -8.293 1.00 14.34 C ATOM 32 CH2 TRP A 12 2.769 -7.207 -7.687 1.00 10.11 C ATOM 0 H TRP A 12 4.614 -2.265 -3.052 1.00 24.24 H new ATOM 0 HA TRP A 12 6.506 -3.602 -4.807 1.00 63.52 H new ATOM 0 HB2 TRP A 12 4.115 -1.792 -5.331 1.00 33.21 H new ATOM 0 HB3 TRP A 12 5.030 -2.622 -6.573 1.00 33.21 H new ATOM 0 HD1 TRP A 12 3.043 -3.648 -3.359 1.00 31.04 H new ATOM 0 HE1 TRP A 12 1.813 -5.876 -3.823 1.00 50.42 H new ATOM 0 HE3 TRP A 12 4.751 -4.471 -8.104 1.00 64.32 H new ATOM 0 HZ2 TRP A 12 1.625 -7.705 -5.951 1.00 13.41 H new ATOM 0 HZ3 TRP A 12 4.001 -6.491 -9.296 1.00 14.34 H new ATOM 0 HH2 TRP A 12 2.453 -8.084 -8.233 1.00 10.11 H new ATOM 43 N THR A 13 7.413 -1.496 -6.129 1.00 23.32 N ATOM 44 CA THR A 13 8.287 -0.408 -6.550 1.00 31.42 C ATOM 45 C THR A 13 7.998 0.004 -7.989 1.00 34.34 C ATOM 46 O THR A 13 8.162 -0.789 -8.915 1.00 44.13 O ATOM 47 CB THR A 13 9.771 -0.801 -6.429 1.00 4.02 C ATOM 48 OG1 THR A 13 10.014 -2.024 -7.133 1.00 34.34 O ATOM 49 CG2 THR A 13 10.172 -0.962 -4.970 1.00 15.31 C ATOM 0 H THR A 13 7.304 -2.240 -6.819 1.00 23.32 H new ATOM 0 HA THR A 13 8.086 0.433 -5.887 1.00 31.42 H new ATOM 0 HB THR A 13 10.371 -0.004 -6.868 1.00 4.02 H new ATOM 0 HG1 THR A 13 10.876 -1.969 -7.596 1.00 34.34 H new ATOM 0 HG21 THR A 13 11.224 -1.240 -4.910 1.00 15.31 H new ATOM 0 HG22 THR A 13 10.015 -0.021 -4.443 1.00 15.31 H new ATOM 0 HG23 THR A 13 9.565 -1.741 -4.510 1.00 15.31 H new ATOM 57 N GLU A 14 7.566 1.248 -8.168 1.00 3.33 N ATOM 58 CA GLU A 14 7.254 1.764 -9.495 1.00 43.33 C ATOM 59 C GLU A 14 8.527 1.979 -10.309 1.00 24.13 C ATOM 60 O GLU A 14 9.315 2.882 -10.024 1.00 54.11 O ATOM 61 CB GLU A 14 6.478 3.078 -9.387 1.00 10.44 C ATOM 62 CG GLU A 14 6.087 3.668 -10.732 1.00 20.55 C ATOM 63 CD GLU A 14 5.816 5.158 -10.659 1.00 63.32 C ATOM 64 OE1 GLU A 14 5.005 5.572 -9.804 1.00 63.13 O ATOM 65 OE2 GLU A 14 6.414 5.909 -11.457 1.00 4.42 O ATOM 0 H GLU A 14 7.424 1.917 -7.411 1.00 3.33 H new ATOM 0 HA GLU A 14 6.636 1.026 -10.007 1.00 43.33 H new ATOM 0 HB2 GLU A 14 5.576 2.910 -8.798 1.00 10.44 H new ATOM 0 HB3 GLU A 14 7.083 3.804 -8.844 1.00 10.44 H new ATOM 0 HG2 GLU A 14 6.884 3.482 -11.452 1.00 20.55 H new ATOM 0 HG3 GLU A 14 5.198 3.159 -11.103 1.00 20.55 H new ATOM 72 N HIS A 15 8.723 1.141 -11.322 1.00 43.43 N ATOM 73 CA HIS A 15 9.901 1.239 -12.178 1.00 34.42 C ATOM 74 C HIS A 15 9.522 1.739 -13.568 1.00 51.15 C ATOM 75 O HIS A 15 8.347 1.961 -13.862 1.00 31.05 O ATOM 76 CB HIS A 15 10.594 -0.120 -12.283 1.00 40.13 C ATOM 77 CG HIS A 15 11.284 -0.540 -11.022 1.00 45.51 C ATOM 78 ND1 HIS A 15 12.549 -0.111 -10.678 1.00 63.33 N ATOM 79 CD2 HIS A 15 10.878 -1.352 -10.019 1.00 24.51 C ATOM 80 CE1 HIS A 15 12.892 -0.644 -9.519 1.00 61.11 C ATOM 81 NE2 HIS A 15 11.895 -1.401 -9.097 1.00 63.24 N ATOM 0 H HIS A 15 8.082 0.387 -11.570 1.00 43.43 H new ATOM 0 HA HIS A 15 10.589 1.956 -11.729 1.00 34.42 H new ATOM 0 HB2 HIS A 15 9.856 -0.875 -12.552 1.00 40.13 H new ATOM 0 HB3 HIS A 15 11.323 -0.085 -13.092 1.00 40.13 H new ATOM 0 HD1 HIS A 15 13.129 0.519 -11.232 1.00 63.33 H new ATOM 0 HD2 HIS A 15 9.930 -1.866 -9.955 1.00 24.51 H new ATOM 0 HE1 HIS A 15 13.828 -0.487 -9.004 1.00 61.11 H new ATOM 89 N LYS A 16 10.525 1.916 -14.422 1.00 31.31 N ATOM 90 CA LYS A 16 10.298 2.389 -15.782 1.00 44.41 C ATOM 91 C LYS A 16 10.858 1.403 -16.802 1.00 72.21 C ATOM 92 O LYS A 16 12.055 1.119 -16.813 1.00 24.33 O ATOM 93 CB LYS A 16 10.943 3.763 -15.979 1.00 55.54 C ATOM 94 CG LYS A 16 10.198 4.648 -16.965 1.00 4.35 C ATOM 95 CD LYS A 16 8.967 5.275 -16.332 1.00 22.34 C ATOM 96 CE LYS A 16 8.213 6.147 -17.324 1.00 31.43 C ATOM 97 NZ LYS A 16 7.578 7.319 -16.661 1.00 4.51 N ATOM 0 H LYS A 16 11.504 1.739 -14.196 1.00 31.31 H new ATOM 0 HA LYS A 16 9.222 2.472 -15.936 1.00 44.41 H new ATOM 0 HB2 LYS A 16 10.997 4.271 -15.016 1.00 55.54 H new ATOM 0 HB3 LYS A 16 11.967 3.628 -16.326 1.00 55.54 H new ATOM 0 HG2 LYS A 16 10.863 5.433 -17.325 1.00 4.35 H new ATOM 0 HG3 LYS A 16 9.902 4.058 -17.833 1.00 4.35 H new ATOM 0 HD2 LYS A 16 8.308 4.490 -15.961 1.00 22.34 H new ATOM 0 HD3 LYS A 16 9.264 5.874 -15.472 1.00 22.34 H new ATOM 0 HE2 LYS A 16 8.899 6.494 -18.097 1.00 31.43 H new ATOM 0 HE3 LYS A 16 7.447 5.552 -17.822 1.00 31.43 H new ATOM 0 HZ1 LYS A 16 7.074 7.888 -17.371 1.00 4.51 H new ATOM 0 HZ2 LYS A 16 6.905 6.988 -15.941 1.00 4.51 H new ATOM 0 HZ3 LYS A 16 8.311 7.901 -16.208 1.00 4.51 H new ATOM 111 N SER A 17 9.983 0.885 -17.659 1.00 25.22 N ATOM 112 CA SER A 17 10.390 -0.072 -18.681 1.00 42.25 C ATOM 113 C SER A 17 11.393 0.556 -19.645 1.00 11.22 C ATOM 114 O SER A 17 11.488 1.777 -19.773 1.00 63.02 O ATOM 115 CB SER A 17 9.169 -0.574 -19.454 1.00 62.33 C ATOM 116 OG SER A 17 8.328 0.501 -19.834 1.00 61.02 O ATOM 0 H SER A 17 8.989 1.112 -17.666 1.00 25.22 H new ATOM 0 HA SER A 17 10.869 -0.915 -18.184 1.00 42.25 H new ATOM 0 HB2 SER A 17 9.495 -1.116 -20.342 1.00 62.33 H new ATOM 0 HB3 SER A 17 8.609 -1.278 -18.838 1.00 62.33 H new ATOM 0 HG SER A 17 7.867 0.276 -20.669 1.00 61.02 H new ATOM 122 N PRO A 18 12.160 -0.298 -20.339 1.00 54.31 N ATOM 123 CA PRO A 18 13.169 0.149 -21.304 1.00 11.54 C ATOM 124 C PRO A 18 12.545 0.760 -22.554 1.00 64.22 C ATOM 125 O PRO A 18 13.249 1.283 -23.418 1.00 43.12 O ATOM 126 CB PRO A 18 13.919 -1.138 -21.654 1.00 45.20 C ATOM 127 CG PRO A 18 12.940 -2.230 -21.394 1.00 24.05 C ATOM 128 CD PRO A 18 12.100 -1.765 -20.236 1.00 71.45 C ATOM 0 HA PRO A 18 13.807 0.932 -20.894 1.00 11.54 H new ATOM 0 HB2 PRO A 18 14.243 -1.137 -22.695 1.00 45.20 H new ATOM 0 HB3 PRO A 18 14.813 -1.254 -21.042 1.00 45.20 H new ATOM 0 HG2 PRO A 18 12.323 -2.419 -22.273 1.00 24.05 H new ATOM 0 HG3 PRO A 18 13.450 -3.163 -21.156 1.00 24.05 H new ATOM 0 HD2 PRO A 18 11.076 -2.131 -20.310 1.00 71.45 H new ATOM 0 HD3 PRO A 18 12.497 -2.118 -19.284 1.00 71.45 H new ATOM 136 N ASP A 19 11.222 0.690 -22.644 1.00 71.21 N ATOM 137 CA ASP A 19 10.503 1.237 -23.789 1.00 3.21 C ATOM 138 C ASP A 19 10.026 2.657 -23.502 1.00 52.43 C ATOM 139 O ASP A 19 9.919 3.482 -24.409 1.00 10.11 O ATOM 140 CB ASP A 19 9.311 0.347 -24.143 1.00 62.21 C ATOM 141 CG ASP A 19 8.859 0.529 -25.579 1.00 22.42 C ATOM 142 OD1 ASP A 19 9.617 1.131 -26.368 1.00 60.00 O ATOM 143 OD2 ASP A 19 7.748 0.068 -25.913 1.00 60.33 O ATOM 0 H ASP A 19 10.625 0.260 -21.938 1.00 71.21 H new ATOM 0 HA ASP A 19 11.188 1.267 -24.637 1.00 3.21 H new ATOM 0 HB2 ASP A 19 9.579 -0.697 -23.979 1.00 62.21 H new ATOM 0 HB3 ASP A 19 8.481 0.572 -23.473 1.00 62.21 H new ATOM 148 N GLY A 20 9.739 2.935 -22.234 1.00 54.41 N ATOM 149 CA GLY A 20 9.275 4.256 -21.851 1.00 33.11 C ATOM 150 C GLY A 20 8.025 4.205 -20.995 1.00 13.51 C ATOM 151 O GLY A 20 7.478 5.243 -20.621 1.00 50.31 O ATOM 0 H GLY A 20 9.819 2.269 -21.465 1.00 54.41 H new ATOM 0 HA2 GLY A 20 10.065 4.771 -21.305 1.00 33.11 H new ATOM 0 HA3 GLY A 20 9.074 4.841 -22.748 1.00 33.11 H new ATOM 155 N ARG A 21 7.570 2.996 -20.685 1.00 61.30 N ATOM 156 CA ARG A 21 6.375 2.814 -19.870 1.00 53.33 C ATOM 157 C ARG A 21 6.731 2.760 -18.387 1.00 74.45 C ATOM 158 O ARG A 21 7.820 3.167 -17.983 1.00 41.53 O ATOM 159 CB ARG A 21 5.643 1.534 -20.278 1.00 24.03 C ATOM 160 CG ARG A 21 5.728 1.231 -21.765 1.00 13.41 C ATOM 161 CD ARG A 21 5.067 -0.096 -22.102 1.00 23.45 C ATOM 162 NE ARG A 21 4.165 0.015 -23.244 1.00 55.40 N ATOM 163 CZ ARG A 21 3.244 -0.893 -23.545 1.00 34.43 C ATOM 164 NH1 ARG A 21 3.104 -1.975 -22.791 1.00 63.31 N ATOM 165 NH2 ARG A 21 2.459 -0.721 -24.601 1.00 3.30 N ATOM 0 H ARG A 21 8.011 2.127 -20.986 1.00 61.30 H new ATOM 0 HA ARG A 21 5.718 3.668 -20.037 1.00 53.33 H new ATOM 0 HB2 ARG A 21 6.059 0.695 -19.721 1.00 24.03 H new ATOM 0 HB3 ARG A 21 4.594 1.618 -19.992 1.00 24.03 H new ATOM 0 HG2 ARG A 21 5.248 2.031 -22.328 1.00 13.41 H new ATOM 0 HG3 ARG A 21 6.773 1.207 -22.073 1.00 13.41 H new ATOM 0 HD2 ARG A 21 5.835 -0.839 -22.318 1.00 23.45 H new ATOM 0 HD3 ARG A 21 4.512 -0.454 -21.235 1.00 23.45 H new ATOM 0 HE ARG A 21 4.247 0.836 -23.844 1.00 55.40 H new ATOM 0 HH11 ARG A 21 3.704 -2.111 -21.978 1.00 63.31 H new ATOM 0 HH12 ARG A 21 2.396 -2.671 -23.024 1.00 63.31 H new ATOM 0 HH21 ARG A 21 2.562 0.110 -25.183 1.00 3.30 H new ATOM 0 HH22 ARG A 21 1.752 -1.420 -24.830 1.00 3.30 H new ATOM 179 N THR A 22 5.804 2.253 -17.580 1.00 11.01 N ATOM 180 CA THR A 22 6.019 2.146 -16.142 1.00 55.33 C ATOM 181 C THR A 22 5.443 0.845 -15.596 1.00 20.14 C ATOM 182 O THR A 22 4.282 0.517 -15.841 1.00 61.43 O ATOM 183 CB THR A 22 5.384 3.331 -15.390 1.00 54.21 C ATOM 184 OG1 THR A 22 6.031 4.552 -15.764 1.00 3.42 O ATOM 185 CG2 THR A 22 5.488 3.135 -13.885 1.00 45.42 C ATOM 0 H THR A 22 4.897 1.910 -17.898 1.00 11.01 H new ATOM 0 HA THR A 22 7.097 2.159 -15.981 1.00 55.33 H new ATOM 0 HB THR A 22 4.330 3.382 -15.661 1.00 54.21 H new ATOM 0 HG1 THR A 22 5.620 5.301 -15.283 1.00 3.42 H new ATOM 0 HG21 THR A 22 5.033 3.984 -13.375 1.00 45.42 H new ATOM 0 HG22 THR A 22 4.968 2.220 -13.600 1.00 45.42 H new ATOM 0 HG23 THR A 22 6.537 3.060 -13.599 1.00 45.42 H new ATOM 193 N TYR A 23 6.261 0.108 -14.853 1.00 22.21 N ATOM 194 CA TYR A 23 5.833 -1.159 -14.272 1.00 64.55 C ATOM 195 C TYR A 23 6.287 -1.274 -12.820 1.00 72.12 C ATOM 196 O TYR A 23 7.416 -0.920 -12.481 1.00 21.23 O ATOM 197 CB TYR A 23 6.388 -2.330 -15.086 1.00 25.14 C ATOM 198 CG TYR A 23 7.858 -2.591 -14.846 1.00 45.31 C ATOM 199 CD1 TYR A 23 8.831 -1.912 -15.570 1.00 2.34 C ATOM 200 CD2 TYR A 23 8.275 -3.516 -13.897 1.00 72.33 C ATOM 201 CE1 TYR A 23 10.176 -2.147 -15.355 1.00 15.12 C ATOM 202 CE2 TYR A 23 9.617 -3.757 -13.675 1.00 13.23 C ATOM 203 CZ TYR A 23 10.563 -3.070 -14.406 1.00 42.10 C ATOM 204 OH TYR A 23 11.901 -3.308 -14.188 1.00 50.33 O ATOM 0 H TYR A 23 7.224 0.366 -14.639 1.00 22.21 H new ATOM 0 HA TYR A 23 4.744 -1.191 -14.296 1.00 64.55 H new ATOM 0 HB2 TYR A 23 5.823 -3.230 -14.843 1.00 25.14 H new ATOM 0 HB3 TYR A 23 6.231 -2.131 -16.146 1.00 25.14 H new ATOM 0 HD1 TYR A 23 8.531 -1.188 -16.313 1.00 2.34 H new ATOM 0 HD2 TYR A 23 7.537 -4.056 -13.323 1.00 72.33 H new ATOM 0 HE1 TYR A 23 10.919 -1.611 -15.927 1.00 15.12 H new ATOM 0 HE2 TYR A 23 9.923 -4.479 -12.933 1.00 13.23 H new ATOM 0 HH TYR A 23 12.110 -4.237 -14.420 1.00 50.33 H new ATOM 214 N TYR A 24 5.398 -1.772 -11.968 1.00 0.13 N ATOM 215 CA TYR A 24 5.704 -1.932 -10.551 1.00 63.43 C ATOM 216 C TYR A 24 6.310 -3.305 -10.277 1.00 62.51 C ATOM 217 O TYR A 24 6.147 -4.237 -11.065 1.00 64.24 O ATOM 218 CB TYR A 24 4.441 -1.743 -9.710 1.00 51.11 C ATOM 219 CG TYR A 24 3.761 -0.411 -9.931 1.00 13.33 C ATOM 220 CD1 TYR A 24 3.049 -0.157 -11.097 1.00 14.14 C ATOM 221 CD2 TYR A 24 3.831 0.594 -8.974 1.00 52.41 C ATOM 222 CE1 TYR A 24 2.426 1.059 -11.303 1.00 41.00 C ATOM 223 CE2 TYR A 24 3.210 1.813 -9.171 1.00 62.33 C ATOM 224 CZ TYR A 24 2.509 2.040 -10.337 1.00 43.33 C ATOM 225 OH TYR A 24 1.891 3.253 -10.538 1.00 51.12 O ATOM 0 H TYR A 24 4.460 -2.072 -12.234 1.00 0.13 H new ATOM 0 HA TYR A 24 6.433 -1.171 -10.275 1.00 63.43 H new ATOM 0 HB2 TYR A 24 3.738 -2.543 -9.941 1.00 51.11 H new ATOM 0 HB3 TYR A 24 4.699 -1.839 -8.655 1.00 51.11 H new ATOM 0 HD1 TYR A 24 2.981 -0.923 -11.855 1.00 14.14 H new ATOM 0 HD2 TYR A 24 4.380 0.420 -8.061 1.00 52.41 H new ATOM 0 HE1 TYR A 24 1.877 1.240 -12.215 1.00 41.00 H new ATOM 0 HE2 TYR A 24 3.273 2.583 -8.416 1.00 62.33 H new ATOM 0 HH TYR A 24 2.045 3.831 -9.762 1.00 51.12 H new ATOM 235 N TYR A 25 7.009 -3.423 -9.154 1.00 1.44 N ATOM 236 CA TYR A 25 7.642 -4.680 -8.775 1.00 35.45 C ATOM 237 C TYR A 25 7.510 -4.926 -7.274 1.00 42.15 C ATOM 238 O TYR A 25 7.950 -4.115 -6.461 1.00 25.12 O ATOM 239 CB TYR A 25 9.118 -4.674 -9.174 1.00 40.11 C ATOM 240 CG TYR A 25 9.812 -5.998 -8.949 1.00 22.13 C ATOM 241 CD1 TYR A 25 10.141 -6.423 -7.668 1.00 25.24 C ATOM 242 CD2 TYR A 25 10.138 -6.825 -10.017 1.00 50.41 C ATOM 243 CE1 TYR A 25 10.776 -7.632 -7.457 1.00 44.22 C ATOM 244 CE2 TYR A 25 10.772 -8.036 -9.816 1.00 54.40 C ATOM 245 CZ TYR A 25 11.089 -8.435 -8.534 1.00 42.54 C ATOM 246 OH TYR A 25 11.720 -9.640 -8.329 1.00 4.11 O ATOM 0 H TYR A 25 7.152 -2.662 -8.490 1.00 1.44 H new ATOM 0 HA TYR A 25 7.134 -5.486 -9.303 1.00 35.45 H new ATOM 0 HB2 TYR A 25 9.200 -4.405 -10.227 1.00 40.11 H new ATOM 0 HB3 TYR A 25 9.636 -3.901 -8.606 1.00 40.11 H new ATOM 0 HD1 TYR A 25 9.896 -5.798 -6.822 1.00 25.24 H new ATOM 0 HD2 TYR A 25 9.891 -6.516 -11.022 1.00 50.41 H new ATOM 0 HE1 TYR A 25 11.026 -7.946 -6.454 1.00 44.22 H new ATOM 0 HE2 TYR A 25 11.018 -8.667 -10.658 1.00 54.40 H new ATOM 0 HH TYR A 25 11.868 -10.083 -9.191 1.00 4.11 H new ATOM 256 N ASN A 26 6.901 -6.052 -6.917 1.00 1.21 N ATOM 257 CA ASN A 26 6.711 -6.406 -5.515 1.00 10.10 C ATOM 258 C ASN A 26 8.024 -6.864 -4.887 1.00 12.33 C ATOM 259 O ASN A 26 8.557 -7.918 -5.234 1.00 23.14 O ATOM 260 CB ASN A 26 5.658 -7.508 -5.384 1.00 62.52 C ATOM 261 CG ASN A 26 5.094 -7.606 -3.980 1.00 4.23 C ATOM 262 OD1 ASN A 26 5.737 -7.200 -3.011 1.00 41.13 O ATOM 263 ND2 ASN A 26 3.887 -8.146 -3.863 1.00 60.33 N ATOM 0 H ASN A 26 6.531 -6.734 -7.579 1.00 1.21 H new ATOM 0 HA ASN A 26 6.366 -5.518 -4.985 1.00 10.10 H new ATOM 0 HB2 ASN A 26 4.846 -7.316 -6.086 1.00 62.52 H new ATOM 0 HB3 ASN A 26 6.101 -8.464 -5.662 1.00 62.52 H new ATOM 0 HD21 ASN A 26 3.456 -8.238 -2.943 1.00 60.33 H new ATOM 0 HD22 ASN A 26 3.390 -8.469 -4.693 1.00 60.33 H new ATOM 270 N THR A 27 8.540 -6.064 -3.959 1.00 2.32 N ATOM 271 CA THR A 27 9.790 -6.385 -3.282 1.00 62.50 C ATOM 272 C THR A 27 9.545 -7.276 -2.069 1.00 44.22 C ATOM 273 O THR A 27 10.460 -7.543 -1.290 1.00 74.43 O ATOM 274 CB THR A 27 10.528 -5.111 -2.829 1.00 33.42 C ATOM 275 OG1 THR A 27 10.080 -4.724 -1.525 1.00 3.10 O ATOM 276 CG2 THR A 27 10.294 -3.973 -3.810 1.00 53.30 C ATOM 0 H THR A 27 8.111 -5.189 -3.659 1.00 2.32 H new ATOM 0 HA THR A 27 10.411 -6.918 -4.002 1.00 62.50 H new ATOM 0 HB THR A 27 11.596 -5.327 -2.797 1.00 33.42 H new ATOM 0 HG1 THR A 27 9.180 -4.341 -1.588 1.00 3.10 H new ATOM 0 HG21 THR A 27 10.825 -3.084 -3.469 1.00 53.30 H new ATOM 0 HG22 THR A 27 10.662 -4.260 -4.795 1.00 53.30 H new ATOM 0 HG23 THR A 27 9.227 -3.758 -3.870 1.00 53.30 H new ATOM 284 N GLU A 28 8.306 -7.732 -1.916 1.00 61.01 N ATOM 285 CA GLU A 28 7.943 -8.593 -0.797 1.00 14.24 C ATOM 286 C GLU A 28 7.593 -9.997 -1.281 1.00 53.12 C ATOM 287 O GLU A 28 7.860 -10.987 -0.599 1.00 12.21 O ATOM 288 CB GLU A 28 6.760 -7.997 -0.029 1.00 65.03 C ATOM 289 CG GLU A 28 6.094 -8.979 0.920 1.00 51.23 C ATOM 290 CD GLU A 28 7.045 -9.507 1.976 1.00 43.21 C ATOM 291 OE1 GLU A 28 8.112 -8.890 2.176 1.00 44.04 O ATOM 292 OE2 GLU A 28 6.722 -10.537 2.603 1.00 73.31 O ATOM 0 H GLU A 28 7.537 -7.520 -2.552 1.00 61.01 H new ATOM 0 HA GLU A 28 8.803 -8.661 -0.131 1.00 14.24 H new ATOM 0 HB2 GLU A 28 7.105 -7.133 0.539 1.00 65.03 H new ATOM 0 HB3 GLU A 28 6.020 -7.635 -0.742 1.00 65.03 H new ATOM 0 HG2 GLU A 28 5.250 -8.491 1.408 1.00 51.23 H new ATOM 0 HG3 GLU A 28 5.692 -9.815 0.348 1.00 51.23 H new ATOM 299 N THR A 29 6.992 -10.076 -2.465 1.00 3.22 N ATOM 300 CA THR A 29 6.604 -11.357 -3.041 1.00 12.21 C ATOM 301 C THR A 29 7.335 -11.614 -4.354 1.00 10.34 C ATOM 302 O THR A 29 7.161 -12.660 -4.979 1.00 25.23 O ATOM 303 CB THR A 29 5.085 -11.423 -3.291 1.00 23.13 C ATOM 304 OG1 THR A 29 4.609 -12.755 -3.065 1.00 44.34 O ATOM 305 CG2 THR A 29 4.751 -10.993 -4.711 1.00 63.32 C ATOM 0 H THR A 29 6.764 -9.267 -3.043 1.00 3.22 H new ATOM 0 HA THR A 29 6.880 -12.125 -2.318 1.00 12.21 H new ATOM 0 HB THR A 29 4.595 -10.740 -2.597 1.00 23.13 H new ATOM 0 HG1 THR A 29 3.643 -12.788 -3.224 1.00 44.34 H new ATOM 0 HG21 THR A 29 3.673 -11.048 -4.864 1.00 63.32 H new ATOM 0 HG22 THR A 29 5.088 -9.969 -4.870 1.00 63.32 H new ATOM 0 HG23 THR A 29 5.252 -11.654 -5.419 1.00 63.32 H new ATOM 313 N LYS A 30 8.154 -10.653 -4.767 1.00 42.20 N ATOM 314 CA LYS A 30 8.914 -10.775 -6.005 1.00 45.02 C ATOM 315 C LYS A 30 7.982 -10.909 -7.205 1.00 63.50 C ATOM 316 O LYS A 30 7.921 -11.963 -7.839 1.00 11.52 O ATOM 317 CB LYS A 30 9.851 -11.983 -5.936 1.00 20.24 C ATOM 318 CG LYS A 30 11.013 -11.798 -4.975 1.00 12.21 C ATOM 319 CD LYS A 30 10.651 -12.246 -3.569 1.00 32.30 C ATOM 320 CE LYS A 30 11.418 -11.459 -2.518 1.00 24.32 C ATOM 321 NZ LYS A 30 10.906 -10.068 -2.383 1.00 15.23 N ATOM 0 H LYS A 30 8.308 -9.780 -4.262 1.00 42.20 H new ATOM 0 HA LYS A 30 9.508 -9.869 -6.128 1.00 45.02 H new ATOM 0 HB2 LYS A 30 9.278 -12.860 -5.635 1.00 20.24 H new ATOM 0 HB3 LYS A 30 10.243 -12.185 -6.933 1.00 20.24 H new ATOM 0 HG2 LYS A 30 11.873 -12.367 -5.329 1.00 12.21 H new ATOM 0 HG3 LYS A 30 11.309 -10.749 -4.959 1.00 12.21 H new ATOM 0 HD2 LYS A 30 9.580 -12.119 -3.410 1.00 32.30 H new ATOM 0 HD3 LYS A 30 10.866 -13.309 -3.458 1.00 32.30 H new ATOM 0 HE2 LYS A 30 11.343 -11.968 -1.557 1.00 24.32 H new ATOM 0 HE3 LYS A 30 12.475 -11.433 -2.784 1.00 24.32 H new ATOM 0 HZ1 LYS A 30 10.987 -9.763 -1.392 1.00 15.23 H new ATOM 0 HZ2 LYS A 30 11.464 -9.432 -2.988 1.00 15.23 H new ATOM 0 HZ3 LYS A 30 9.908 -10.035 -2.675 1.00 15.23 H new ATOM 335 N GLN A 31 7.260 -9.836 -7.511 1.00 64.30 N ATOM 336 CA GLN A 31 6.332 -9.836 -8.636 1.00 3.23 C ATOM 337 C GLN A 31 6.506 -8.580 -9.484 1.00 72.30 C ATOM 338 O GLN A 31 7.431 -7.797 -9.269 1.00 72.13 O ATOM 339 CB GLN A 31 4.890 -9.932 -8.134 1.00 44.34 C ATOM 340 CG GLN A 31 4.175 -11.198 -8.578 1.00 0.41 C ATOM 341 CD GLN A 31 4.037 -11.293 -10.085 1.00 3.34 C ATOM 342 OE1 GLN A 31 3.139 -10.494 -10.649 1.00 13.53 O flip ATOM 343 NE2 GLN A 31 4.731 -12.076 -10.735 1.00 32.22 N flip ATOM 0 H GLN A 31 7.300 -8.956 -6.996 1.00 64.30 H new ATOM 0 HA GLN A 31 6.551 -10.705 -9.257 1.00 3.23 H new ATOM 0 HB2 GLN A 31 4.889 -9.887 -7.045 1.00 44.34 H new ATOM 0 HB3 GLN A 31 4.332 -9.066 -8.489 1.00 44.34 H new ATOM 0 HG2 GLN A 31 4.722 -12.067 -8.212 1.00 0.41 H new ATOM 0 HG3 GLN A 31 3.185 -11.230 -8.124 1.00 0.41 H new ATOM 0 HE21 GLN A 31 5.409 -12.672 -10.260 1.00 32.22 H new ATOM 0 HE22 GLN A 31 4.628 -12.129 -11.748 1.00 32.22 H new ATOM 352 N SER A 32 5.610 -8.395 -10.449 1.00 21.44 N ATOM 353 CA SER A 32 5.667 -7.237 -11.332 1.00 53.14 C ATOM 354 C SER A 32 4.317 -6.999 -12.003 1.00 1.21 C ATOM 355 O SER A 32 3.498 -7.911 -12.119 1.00 70.02 O ATOM 356 CB SER A 32 6.750 -7.432 -12.395 1.00 74.22 C ATOM 357 OG SER A 32 6.741 -8.758 -12.894 1.00 60.45 O ATOM 0 H SER A 32 4.837 -9.032 -10.638 1.00 21.44 H new ATOM 0 HA SER A 32 5.913 -6.363 -10.729 1.00 53.14 H new ATOM 0 HB2 SER A 32 6.591 -6.731 -13.214 1.00 74.22 H new ATOM 0 HB3 SER A 32 7.728 -7.207 -11.968 1.00 74.22 H new ATOM 0 HG SER A 32 7.500 -8.884 -13.501 1.00 60.45 H new ATOM 363 N THR A 33 4.092 -5.765 -12.443 1.00 53.24 N ATOM 364 CA THR A 33 2.842 -5.404 -13.101 1.00 62.53 C ATOM 365 C THR A 33 2.968 -4.070 -13.828 1.00 21.22 C ATOM 366 O THR A 33 3.897 -3.302 -13.578 1.00 21.22 O ATOM 367 CB THR A 33 1.681 -5.320 -12.093 1.00 54.52 C ATOM 368 OG1 THR A 33 0.476 -4.936 -12.765 1.00 52.32 O ATOM 369 CG2 THR A 33 1.993 -4.319 -10.991 1.00 21.14 C ATOM 0 H THR A 33 4.759 -4.998 -12.356 1.00 53.24 H new ATOM 0 HA THR A 33 2.628 -6.190 -13.826 1.00 62.53 H new ATOM 0 HB THR A 33 1.548 -6.304 -11.642 1.00 54.52 H new ATOM 0 HG1 THR A 33 -0.285 -5.040 -12.157 1.00 52.32 H new ATOM 0 HG21 THR A 33 1.159 -4.277 -10.291 1.00 21.14 H new ATOM 0 HG22 THR A 33 2.895 -4.629 -10.463 1.00 21.14 H new ATOM 0 HG23 THR A 33 2.150 -3.333 -11.429 1.00 21.14 H new ATOM 377 N TRP A 34 2.028 -3.801 -14.727 1.00 4.45 N ATOM 378 CA TRP A 34 2.035 -2.557 -15.489 1.00 74.31 C ATOM 379 C TRP A 34 1.101 -1.529 -14.860 1.00 43.55 C ATOM 380 O TRP A 34 1.009 -0.394 -15.328 1.00 64.12 O ATOM 381 CB TRP A 34 1.621 -2.821 -16.938 1.00 21.42 C ATOM 382 CG TRP A 34 2.656 -3.568 -17.724 1.00 72.11 C ATOM 383 CD1 TRP A 34 2.579 -4.860 -18.161 1.00 53.31 C ATOM 384 CD2 TRP A 34 3.923 -3.068 -18.165 1.00 21.45 C ATOM 385 NE1 TRP A 34 3.722 -5.193 -18.847 1.00 11.02 N ATOM 386 CE2 TRP A 34 4.562 -4.111 -18.864 1.00 31.13 C ATOM 387 CE3 TRP A 34 4.580 -1.841 -18.038 1.00 75.23 C ATOM 388 CZ2 TRP A 34 5.824 -3.962 -19.432 1.00 3.02 C ATOM 389 CZ3 TRP A 34 5.832 -1.695 -18.602 1.00 45.14 C ATOM 390 CH2 TRP A 34 6.444 -2.750 -19.293 1.00 10.13 C ATOM 0 H TRP A 34 1.252 -4.426 -14.946 1.00 4.45 H new ATOM 0 HA TRP A 34 3.049 -2.156 -15.475 1.00 74.31 H new ATOM 0 HB2 TRP A 34 0.690 -3.388 -16.945 1.00 21.42 H new ATOM 0 HB3 TRP A 34 1.418 -1.870 -17.430 1.00 21.42 H new ATOM 0 HD1 TRP A 34 1.743 -5.522 -17.992 1.00 53.31 H new ATOM 0 HE1 TRP A 34 3.914 -6.099 -19.274 1.00 11.02 H new ATOM 0 HE3 TRP A 34 4.117 -1.022 -17.508 1.00 75.23 H new ATOM 0 HZ2 TRP A 34 6.297 -4.774 -19.964 1.00 3.02 H new ATOM 0 HZ3 TRP A 34 6.349 -0.751 -18.509 1.00 45.14 H new ATOM 0 HH2 TRP A 34 7.423 -2.604 -19.724 1.00 10.13 H new ATOM 401 N GLU A 35 0.411 -1.933 -13.799 1.00 1.45 N ATOM 402 CA GLU A 35 -0.516 -1.044 -13.107 1.00 44.13 C ATOM 403 C GLU A 35 -0.149 -0.917 -11.631 1.00 74.33 C ATOM 404 O GLU A 35 0.559 -1.760 -11.081 1.00 22.32 O ATOM 405 CB GLU A 35 -1.950 -1.559 -13.246 1.00 1.22 C ATOM 406 CG GLU A 35 -2.089 -3.050 -12.988 1.00 42.23 C ATOM 407 CD GLU A 35 -3.533 -3.513 -13.006 1.00 43.24 C ATOM 408 OE1 GLU A 35 -4.207 -3.392 -11.962 1.00 50.52 O ATOM 409 OE2 GLU A 35 -3.988 -3.996 -14.064 1.00 31.53 O ATOM 0 H GLU A 35 0.476 -2.869 -13.399 1.00 1.45 H new ATOM 0 HA GLU A 35 -0.446 -0.058 -13.566 1.00 44.13 H new ATOM 0 HB2 GLU A 35 -2.591 -1.017 -12.550 1.00 1.22 H new ATOM 0 HB3 GLU A 35 -2.311 -1.337 -14.250 1.00 1.22 H new ATOM 0 HG2 GLU A 35 -1.526 -3.600 -13.742 1.00 42.23 H new ATOM 0 HG3 GLU A 35 -1.646 -3.291 -12.021 1.00 42.23 H new ATOM 509 N ALA B 4 18.149 -3.003 -12.952 1.00 63.50 N ATOM 510 CA ALA B 4 16.719 -2.932 -12.678 1.00 25.51 C ATOM 511 C ALA B 4 16.081 -4.316 -12.732 1.00 32.14 C ATOM 512 O ALA B 4 16.627 -5.257 -13.308 1.00 44.42 O ATOM 513 CB ALA B 4 16.039 -1.996 -13.665 1.00 73.11 C ATOM 0 HA ALA B 4 16.586 -2.538 -11.670 1.00 25.51 H new ATOM 0 HB1 ALA B 4 14.972 -1.952 -13.449 1.00 73.11 H new ATOM 0 HB2 ALA B 4 16.468 -0.998 -13.575 1.00 73.11 H new ATOM 0 HB3 ALA B 4 16.189 -2.366 -14.679 1.00 73.11 H new ATOM 519 N PRO B 5 14.896 -4.446 -12.116 1.00 70.25 N ATOM 520 CA PRO B 5 14.157 -5.712 -12.080 1.00 45.04 C ATOM 521 C PRO B 5 13.601 -6.098 -13.447 1.00 11.53 C ATOM 522 O PRO B 5 13.592 -5.303 -14.387 1.00 13.42 O ATOM 523 CB PRO B 5 13.017 -5.430 -11.099 1.00 4.42 C ATOM 524 CG PRO B 5 12.824 -3.954 -11.157 1.00 42.51 C ATOM 525 CD PRO B 5 14.186 -3.367 -11.409 1.00 72.42 C ATOM 0 HA PRO B 5 14.793 -6.547 -11.786 1.00 45.04 H new ATOM 0 HB2 PRO B 5 12.108 -5.960 -11.385 1.00 4.42 H new ATOM 0 HB3 PRO B 5 13.272 -5.757 -10.091 1.00 4.42 H new ATOM 0 HG2 PRO B 5 12.129 -3.682 -11.952 1.00 42.51 H new ATOM 0 HG3 PRO B 5 12.404 -3.579 -10.224 1.00 42.51 H new ATOM 0 HD2 PRO B 5 14.128 -2.461 -12.013 1.00 72.42 H new ATOM 0 HD3 PRO B 5 14.687 -3.099 -10.479 1.00 72.42 H new ATOM 533 N PRO B 6 13.125 -7.346 -13.562 1.00 33.23 N ATOM 534 CA PRO B 6 12.556 -7.865 -14.809 1.00 45.14 C ATOM 535 C PRO B 6 11.218 -7.218 -15.150 1.00 20.33 C ATOM 536 O PRO B 6 10.649 -6.483 -14.342 1.00 32.12 O ATOM 537 CB PRO B 6 12.372 -9.357 -14.522 1.00 12.12 C ATOM 538 CG PRO B 6 12.239 -9.444 -13.040 1.00 52.55 C ATOM 539 CD PRO B 6 13.104 -8.348 -12.482 1.00 50.43 C ATOM 0 HA PRO B 6 13.197 -7.658 -15.666 1.00 45.14 H new ATOM 0 HB2 PRO B 6 11.487 -9.750 -15.023 1.00 12.12 H new ATOM 0 HB3 PRO B 6 13.224 -9.937 -14.878 1.00 12.12 H new ATOM 0 HG2 PRO B 6 11.201 -9.316 -12.733 1.00 52.55 H new ATOM 0 HG3 PRO B 6 12.561 -10.419 -12.676 1.00 52.55 H new ATOM 0 HD2 PRO B 6 12.689 -7.938 -11.561 1.00 50.43 H new ATOM 0 HD3 PRO B 6 14.106 -8.707 -12.247 1.00 50.43 H new ATOM 547 N LEU B 7 10.720 -7.497 -16.349 1.00 51.43 N ATOM 548 CA LEU B 7 9.447 -6.942 -16.797 1.00 32.24 C ATOM 549 C LEU B 7 8.300 -7.904 -16.501 1.00 43.12 C ATOM 550 O LEU B 7 8.452 -9.125 -16.555 1.00 53.54 O ATOM 551 CB LEU B 7 9.499 -6.638 -18.295 1.00 10.53 C ATOM 552 CG LEU B 7 9.321 -5.171 -18.688 1.00 11.41 C ATOM 553 CD1 LEU B 7 10.249 -4.283 -17.873 1.00 71.20 C ATOM 554 CD2 LEU B 7 9.572 -4.983 -20.177 1.00 63.40 C ATOM 0 H LEU B 7 11.178 -8.104 -17.029 1.00 51.43 H new ATOM 0 HA LEU B 7 9.270 -6.015 -16.251 1.00 32.24 H new ATOM 0 HB2 LEU B 7 10.457 -6.984 -18.683 1.00 10.53 H new ATOM 0 HB3 LEU B 7 8.725 -7.223 -18.791 1.00 10.53 H new ATOM 0 HG LEU B 7 8.293 -4.880 -18.474 1.00 11.41 H new ATOM 0 HD11 LEU B 7 10.108 -3.243 -18.167 1.00 71.20 H new ATOM 0 HD12 LEU B 7 10.021 -4.395 -16.813 1.00 71.20 H new ATOM 0 HD13 LEU B 7 11.284 -4.574 -18.055 1.00 71.20 H new ATOM 0 HD21 LEU B 7 9.441 -3.933 -20.438 1.00 63.40 H new ATOM 0 HD22 LEU B 7 10.589 -5.292 -20.416 1.00 63.40 H new ATOM 0 HD23 LEU B 7 8.866 -5.589 -20.744 1.00 63.40 H new ATOM 566 N PRO B 8 7.124 -7.343 -16.183 1.00 2.11 N ATOM 567 CA PRO B 8 5.928 -8.133 -15.876 1.00 10.54 C ATOM 568 C PRO B 8 5.369 -8.840 -17.105 1.00 30.40 C ATOM 569 O PRO B 8 5.104 -8.210 -18.129 1.00 24.30 O ATOM 570 CB PRO B 8 4.935 -7.087 -15.363 1.00 12.31 C ATOM 571 CG PRO B 8 5.374 -5.808 -15.988 1.00 64.14 C ATOM 572 CD PRO B 8 6.872 -5.895 -16.099 1.00 55.42 C ATOM 0 HA PRO B 8 6.137 -8.929 -15.161 1.00 10.54 H new ATOM 0 HB2 PRO B 8 3.913 -7.337 -15.649 1.00 12.31 H new ATOM 0 HB3 PRO B 8 4.954 -7.023 -14.275 1.00 12.31 H new ATOM 0 HG2 PRO B 8 4.917 -5.676 -16.969 1.00 64.14 H new ATOM 0 HG3 PRO B 8 5.077 -4.954 -15.380 1.00 64.14 H new ATOM 0 HD2 PRO B 8 7.241 -5.371 -16.981 1.00 55.42 H new ATOM 0 HD3 PRO B 8 7.366 -5.451 -15.235 1.00 55.42 H new