USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=12 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 144:sc= 1.07 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.146 K(o=1.2,f=-3.6) 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 140:sc= -0.945 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 23 TYR OH : rot -113:sc= 0.374 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= -1.6 K(o=-1.6,f=-12!) USER MOD Single : A 27 THR OG1 : rot -73:sc= 0.452 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 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -170:sc= -0.434 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.253 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.161 -1.858 -0.885 1.00 2.52 N ATOM 9 CA SER A 11 3.587 -1.816 -0.582 1.00 10.01 C ATOM 10 C SER A 11 4.416 -1.853 -1.862 1.00 73.03 C ATOM 11 O SER A 11 5.610 -2.152 -1.833 1.00 54.33 O ATOM 12 CB SER A 11 3.972 -2.988 0.322 1.00 21.45 C ATOM 13 OG SER A 11 4.509 -2.530 1.551 1.00 44.21 O ATOM 0 HA SER A 11 3.795 -0.881 -0.062 1.00 10.01 H new ATOM 0 HB2 SER A 11 3.095 -3.607 0.513 1.00 21.45 H new ATOM 0 HB3 SER A 11 4.703 -3.618 -0.185 1.00 21.45 H new ATOM 0 HG SER A 11 4.745 -3.298 2.111 1.00 44.21 H new ATOM 19 N TRP A 12 3.773 -1.548 -2.984 1.00 4.32 N ATOM 20 CA TRP A 12 4.450 -1.546 -4.276 1.00 3.12 C ATOM 21 C TRP A 12 5.186 -0.230 -4.503 1.00 53.22 C ATOM 22 O TRP A 12 5.020 0.725 -3.744 1.00 2.44 O ATOM 23 CB TRP A 12 3.443 -1.783 -5.403 1.00 25.15 C ATOM 24 CG TRP A 12 2.755 -3.112 -5.314 1.00 43.43 C ATOM 25 CD1 TRP A 12 1.881 -3.519 -4.348 1.00 32.04 C ATOM 26 CD2 TRP A 12 2.886 -4.207 -6.227 1.00 5.11 C ATOM 27 NE1 TRP A 12 1.460 -4.802 -4.604 1.00 44.24 N ATOM 28 CE2 TRP A 12 2.062 -5.246 -5.752 1.00 41.21 C ATOM 29 CE3 TRP A 12 3.618 -4.411 -7.400 1.00 2.41 C ATOM 30 CZ2 TRP A 12 1.952 -6.468 -6.410 1.00 22.12 C ATOM 31 CZ3 TRP A 12 3.508 -5.624 -8.051 1.00 62.33 C ATOM 32 CH2 TRP A 12 2.680 -6.640 -7.556 1.00 31.12 C ATOM 0 H TRP A 12 2.785 -1.299 -3.025 1.00 4.32 H new ATOM 0 HA TRP A 12 5.181 -2.354 -4.276 1.00 3.12 H new ATOM 0 HB2 TRP A 12 2.694 -0.992 -5.384 1.00 25.15 H new ATOM 0 HB3 TRP A 12 3.957 -1.711 -6.361 1.00 25.15 H new ATOM 0 HD1 TRP A 12 1.566 -2.921 -3.506 1.00 32.04 H new ATOM 0 HE1 TRP A 12 0.806 -5.337 -4.032 1.00 44.24 H new ATOM 0 HE3 TRP A 12 4.258 -3.634 -7.790 1.00 2.41 H new ATOM 0 HZ2 TRP A 12 1.315 -7.252 -6.029 1.00 22.12 H new ATOM 0 HZ3 TRP A 12 4.070 -5.792 -8.958 1.00 62.33 H new ATOM 0 HH2 TRP A 12 2.615 -7.577 -8.089 1.00 31.12 H new ATOM 43 N THR A 13 5.999 -0.185 -5.554 1.00 2.02 N ATOM 44 CA THR A 13 6.761 1.014 -5.880 1.00 54.13 C ATOM 45 C THR A 13 6.718 1.302 -7.377 1.00 24.33 C ATOM 46 O THR A 13 7.185 0.500 -8.185 1.00 22.11 O ATOM 47 CB THR A 13 8.230 0.885 -5.435 1.00 54.30 C ATOM 48 OG1 THR A 13 8.808 -0.301 -5.991 1.00 51.21 O ATOM 49 CG2 THR A 13 8.333 0.843 -3.918 1.00 25.01 C ATOM 0 H THR A 13 6.147 -0.965 -6.194 1.00 2.02 H new ATOM 0 HA THR A 13 6.298 1.840 -5.340 1.00 54.13 H new ATOM 0 HB THR A 13 8.775 1.757 -5.797 1.00 54.30 H new ATOM 0 HG1 THR A 13 9.747 -0.133 -6.215 1.00 51.21 H new ATOM 0 HG21 THR A 13 9.379 0.752 -3.627 1.00 25.01 H new ATOM 0 HG22 THR A 13 7.919 1.760 -3.500 1.00 25.01 H new ATOM 0 HG23 THR A 13 7.775 -0.013 -3.539 1.00 25.01 H new ATOM 57 N GLU A 14 6.157 2.451 -7.738 1.00 54.01 N ATOM 58 CA GLU A 14 6.054 2.843 -9.139 1.00 2.21 C ATOM 59 C GLU A 14 7.421 3.230 -9.697 1.00 32.11 C ATOM 60 O GLU A 14 7.996 4.248 -9.310 1.00 64.24 O ATOM 61 CB GLU A 14 5.078 4.011 -9.294 1.00 44.54 C ATOM 62 CG GLU A 14 4.876 4.447 -10.736 1.00 14.32 C ATOM 63 CD GLU A 14 4.459 5.901 -10.853 1.00 33.43 C ATOM 64 OE1 GLU A 14 4.311 6.562 -9.804 1.00 42.31 O ATOM 65 OE2 GLU A 14 4.280 6.376 -11.994 1.00 21.12 O ATOM 0 H GLU A 14 5.767 3.127 -7.081 1.00 54.01 H new ATOM 0 HA GLU A 14 5.679 1.989 -9.703 1.00 2.21 H new ATOM 0 HB2 GLU A 14 4.115 3.727 -8.870 1.00 44.54 H new ATOM 0 HB3 GLU A 14 5.444 4.859 -8.715 1.00 44.54 H new ATOM 0 HG2 GLU A 14 5.801 4.292 -11.291 1.00 14.32 H new ATOM 0 HG3 GLU A 14 4.117 3.817 -11.199 1.00 14.32 H new ATOM 72 N HIS A 15 7.935 2.410 -10.608 1.00 22.11 N ATOM 73 CA HIS A 15 9.234 2.665 -11.220 1.00 3.31 C ATOM 74 C HIS A 15 9.081 3.004 -12.699 1.00 53.45 C ATOM 75 O HIS A 15 7.976 2.979 -13.242 1.00 33.31 O ATOM 76 CB HIS A 15 10.147 1.450 -11.055 1.00 70.34 C ATOM 77 CG HIS A 15 10.610 1.234 -9.647 1.00 41.54 C ATOM 78 ND1 HIS A 15 11.670 1.918 -9.091 1.00 42.50 N ATOM 79 CD2 HIS A 15 10.149 0.407 -8.681 1.00 24.52 C ATOM 80 CE1 HIS A 15 11.843 1.519 -7.844 1.00 12.44 C ATOM 81 NE2 HIS A 15 10.932 0.602 -7.570 1.00 4.43 N ATOM 0 H HIS A 15 7.472 1.563 -10.939 1.00 22.11 H new ATOM 0 HA HIS A 15 9.684 3.519 -10.714 1.00 3.31 H new ATOM 0 HB2 HIS A 15 9.618 0.560 -11.395 1.00 70.34 H new ATOM 0 HB3 HIS A 15 11.017 1.570 -11.700 1.00 70.34 H new ATOM 0 HD1 HIS A 15 12.233 2.622 -9.568 1.00 42.50 H new ATOM 0 HD2 HIS A 15 9.319 -0.279 -8.767 1.00 24.52 H new ATOM 0 HE1 HIS A 15 12.600 1.881 -7.164 1.00 12.44 H new ATOM 89 N LYS A 16 10.196 3.323 -13.347 1.00 61.04 N ATOM 90 CA LYS A 16 10.187 3.667 -14.764 1.00 52.02 C ATOM 91 C LYS A 16 11.069 2.712 -15.562 1.00 1.02 C ATOM 92 O LYS A 16 12.246 2.533 -15.250 1.00 23.30 O ATOM 93 CB LYS A 16 10.665 5.107 -14.964 1.00 22.04 C ATOM 94 CG LYS A 16 10.025 5.801 -16.153 1.00 44.24 C ATOM 95 CD LYS A 16 8.635 6.315 -15.818 1.00 61.51 C ATOM 96 CE LYS A 16 8.057 7.142 -16.956 1.00 2.43 C ATOM 97 NZ LYS A 16 8.488 8.566 -16.880 1.00 15.02 N ATOM 0 H LYS A 16 11.119 3.351 -12.913 1.00 61.04 H new ATOM 0 HA LYS A 16 9.163 3.577 -15.127 1.00 52.02 H new ATOM 0 HB2 LYS A 16 10.452 5.680 -14.062 1.00 22.04 H new ATOM 0 HB3 LYS A 16 11.747 5.107 -15.093 1.00 22.04 H new ATOM 0 HG2 LYS A 16 10.654 6.632 -16.472 1.00 44.24 H new ATOM 0 HG3 LYS A 16 9.965 5.107 -16.991 1.00 44.24 H new ATOM 0 HD2 LYS A 16 7.976 5.473 -15.607 1.00 61.51 H new ATOM 0 HD3 LYS A 16 8.678 6.920 -14.913 1.00 61.51 H new ATOM 0 HE2 LYS A 16 8.371 6.718 -17.910 1.00 2.43 H new ATOM 0 HE3 LYS A 16 6.969 7.090 -16.927 1.00 2.43 H new ATOM 0 HZ1 LYS A 16 8.074 9.097 -17.672 1.00 15.02 H new ATOM 0 HZ2 LYS A 16 8.166 8.979 -15.981 1.00 15.02 H new ATOM 0 HZ3 LYS A 16 9.525 8.618 -16.933 1.00 15.02 H new ATOM 111 N SER A 17 10.493 2.103 -16.593 1.00 73.30 N ATOM 112 CA SER A 17 11.227 1.164 -17.434 1.00 15.30 C ATOM 113 C SER A 17 12.278 1.890 -18.268 1.00 23.32 C ATOM 114 O SER A 17 12.207 3.099 -18.489 1.00 32.25 O ATOM 115 CB SER A 17 10.264 0.409 -18.352 1.00 33.20 C ATOM 116 OG SER A 17 9.341 1.294 -18.963 1.00 2.11 O ATOM 0 H SER A 17 9.520 2.243 -16.866 1.00 73.30 H new ATOM 0 HA SER A 17 11.733 0.450 -16.784 1.00 15.30 H new ATOM 0 HB2 SER A 17 10.828 -0.120 -19.120 1.00 33.20 H new ATOM 0 HB3 SER A 17 9.725 -0.344 -17.778 1.00 33.20 H new ATOM 0 HG SER A 17 9.204 1.030 -19.897 1.00 2.11 H new ATOM 122 N PRO A 18 13.280 1.134 -18.743 1.00 13.31 N ATOM 123 CA PRO A 18 14.366 1.683 -19.560 1.00 71.23 C ATOM 124 C PRO A 18 13.892 2.101 -20.948 1.00 45.31 C ATOM 125 O PRO A 18 14.652 2.679 -21.726 1.00 25.23 O ATOM 126 CB PRO A 18 15.356 0.520 -19.661 1.00 70.22 C ATOM 127 CG PRO A 18 14.525 -0.702 -19.471 1.00 64.31 C ATOM 128 CD PRO A 18 13.428 -0.313 -18.519 1.00 24.50 C ATOM 0 HA PRO A 18 14.791 2.586 -19.121 1.00 71.23 H new ATOM 0 HB2 PRO A 18 15.859 0.511 -20.628 1.00 70.22 H new ATOM 0 HB3 PRO A 18 16.132 0.593 -18.899 1.00 70.22 H new ATOM 0 HG2 PRO A 18 14.114 -1.046 -20.420 1.00 64.31 H new ATOM 0 HG3 PRO A 18 15.121 -1.520 -19.066 1.00 64.31 H new ATOM 0 HD2 PRO A 18 12.503 -0.849 -18.731 1.00 24.50 H new ATOM 0 HD3 PRO A 18 13.695 -0.535 -17.486 1.00 24.50 H new ATOM 136 N ASP A 19 12.633 1.807 -21.252 1.00 63.12 N ATOM 137 CA ASP A 19 12.058 2.154 -22.546 1.00 40.24 C ATOM 138 C ASP A 19 11.320 3.487 -22.473 1.00 0.31 C ATOM 139 O ASP A 19 11.236 4.217 -23.460 1.00 10.23 O ATOM 140 CB ASP A 19 11.105 1.055 -23.016 1.00 75.43 C ATOM 141 CG ASP A 19 10.965 1.015 -24.525 1.00 54.54 C ATOM 142 OD1 ASP A 19 11.695 1.763 -25.208 1.00 65.01 O ATOM 143 OD2 ASP A 19 10.124 0.238 -25.024 1.00 14.02 O ATOM 0 H ASP A 19 11.991 1.329 -20.620 1.00 63.12 H new ATOM 0 HA ASP A 19 12.873 2.249 -23.264 1.00 40.24 H new ATOM 0 HB2 ASP A 19 11.466 0.089 -22.662 1.00 75.43 H new ATOM 0 HB3 ASP A 19 10.124 1.213 -22.567 1.00 75.43 H new ATOM 148 N GLY A 20 10.785 3.798 -21.296 1.00 4.13 N ATOM 149 CA GLY A 20 10.060 5.042 -21.116 1.00 3.24 C ATOM 150 C GLY A 20 8.672 4.827 -20.546 1.00 61.11 C ATOM 151 O GLY A 20 7.857 5.749 -20.515 1.00 31.10 O ATOM 0 H GLY A 20 10.841 3.210 -20.464 1.00 4.13 H new ATOM 0 HA2 GLY A 20 10.625 5.695 -20.451 1.00 3.24 H new ATOM 0 HA3 GLY A 20 9.980 5.554 -22.075 1.00 3.24 H new ATOM 155 N ARG A 21 8.402 3.606 -20.096 1.00 13.12 N ATOM 156 CA ARG A 21 7.101 3.272 -19.527 1.00 43.15 C ATOM 157 C ARG A 21 7.136 3.355 -18.004 1.00 42.22 C ATOM 158 O ARG A 21 8.025 3.981 -17.425 1.00 60.04 O ATOM 159 CB ARG A 21 6.676 1.868 -19.963 1.00 1.54 C ATOM 160 CG ARG A 21 7.107 1.513 -21.376 1.00 75.43 C ATOM 161 CD ARG A 21 6.739 0.079 -21.726 1.00 42.02 C ATOM 162 NE ARG A 21 6.071 -0.014 -23.021 1.00 72.23 N ATOM 163 CZ ARG A 21 4.804 0.331 -23.221 1.00 12.30 C ATOM 164 NH1 ARG A 21 4.072 0.791 -22.215 1.00 42.03 N ATOM 165 NH2 ARG A 21 4.266 0.218 -24.429 1.00 24.11 N ATOM 0 H ARG A 21 9.066 2.832 -20.114 1.00 13.12 H new ATOM 0 HA ARG A 21 6.374 3.996 -19.896 1.00 43.15 H new ATOM 0 HB2 ARG A 21 7.096 1.139 -19.270 1.00 1.54 H new ATOM 0 HB3 ARG A 21 5.591 1.787 -19.892 1.00 1.54 H new ATOM 0 HG2 ARG A 21 6.635 2.194 -22.084 1.00 75.43 H new ATOM 0 HG3 ARG A 21 8.184 1.648 -21.474 1.00 75.43 H new ATOM 0 HD2 ARG A 21 7.640 -0.534 -21.738 1.00 42.02 H new ATOM 0 HD3 ARG A 21 6.088 -0.327 -20.952 1.00 42.02 H new ATOM 0 HE ARG A 21 6.607 -0.363 -23.816 1.00 72.23 H new ATOM 0 HH11 ARG A 21 4.482 0.880 -21.285 1.00 42.03 H new ATOM 0 HH12 ARG A 21 3.099 1.055 -22.371 1.00 42.03 H new ATOM 0 HH21 ARG A 21 4.826 -0.134 -25.206 1.00 24.11 H new ATOM 0 HH22 ARG A 21 3.293 0.483 -24.581 1.00 24.11 H new ATOM 179 N THR A 22 6.162 2.720 -17.359 1.00 41.35 N ATOM 180 CA THR A 22 6.080 2.724 -15.904 1.00 71.44 C ATOM 181 C THR A 22 5.632 1.366 -15.376 1.00 33.20 C ATOM 182 O THR A 22 4.605 0.833 -15.798 1.00 21.22 O ATOM 183 CB THR A 22 5.107 3.805 -15.399 1.00 55.32 C ATOM 184 OG1 THR A 22 5.568 5.102 -15.794 1.00 12.25 O ATOM 185 CG2 THR A 22 4.972 3.748 -13.885 1.00 24.10 C ATOM 0 H THR A 22 5.419 2.196 -17.822 1.00 41.35 H new ATOM 0 HA THR A 22 7.080 2.944 -15.531 1.00 71.44 H new ATOM 0 HB THR A 22 4.129 3.617 -15.842 1.00 55.32 H new ATOM 0 HG1 THR A 22 4.943 5.784 -15.470 1.00 12.25 H new ATOM 0 HG21 THR A 22 4.280 4.521 -13.552 1.00 24.10 H new ATOM 0 HG22 THR A 22 4.593 2.770 -13.590 1.00 24.10 H new ATOM 0 HG23 THR A 22 5.947 3.912 -13.426 1.00 24.10 H new ATOM 193 N TYR A 23 6.407 0.811 -14.451 1.00 14.45 N ATOM 194 CA TYR A 23 6.090 -0.486 -13.865 1.00 53.04 C ATOM 195 C TYR A 23 6.253 -0.454 -12.349 1.00 22.21 C ATOM 196 O TYR A 23 7.222 0.101 -11.829 1.00 35.41 O ATOM 197 CB TYR A 23 6.986 -1.571 -14.464 1.00 23.44 C ATOM 198 CG TYR A 23 8.395 -1.564 -13.914 1.00 33.44 C ATOM 199 CD1 TYR A 23 9.379 -0.764 -14.481 1.00 12.12 C ATOM 200 CD2 TYR A 23 8.742 -2.359 -12.828 1.00 12.42 C ATOM 201 CE1 TYR A 23 10.667 -0.755 -13.982 1.00 42.33 C ATOM 202 CE2 TYR A 23 10.027 -2.355 -12.322 1.00 1.42 C ATOM 203 CZ TYR A 23 10.986 -1.551 -12.902 1.00 63.35 C ATOM 204 OH TYR A 23 12.268 -1.546 -12.402 1.00 42.42 O ATOM 0 H TYR A 23 7.260 1.239 -14.091 1.00 14.45 H new ATOM 0 HA TYR A 23 5.049 -0.716 -14.094 1.00 53.04 H new ATOM 0 HB2 TYR A 23 6.537 -2.546 -14.277 1.00 23.44 H new ATOM 0 HB3 TYR A 23 7.026 -1.441 -15.545 1.00 23.44 H new ATOM 0 HD1 TYR A 23 9.133 -0.138 -15.326 1.00 12.12 H new ATOM 0 HD2 TYR A 23 7.994 -2.991 -12.372 1.00 12.42 H new ATOM 0 HE1 TYR A 23 11.420 -0.128 -14.435 1.00 42.33 H new ATOM 0 HE2 TYR A 23 10.280 -2.978 -11.477 1.00 1.42 H new ATOM 0 HH TYR A 23 12.683 -2.420 -12.557 1.00 42.42 H new ATOM 214 N TYR A 24 5.300 -1.054 -11.645 1.00 74.12 N ATOM 215 CA TYR A 24 5.335 -1.094 -10.188 1.00 63.01 C ATOM 216 C TYR A 24 6.077 -2.333 -9.695 1.00 42.41 C ATOM 217 O TYR A 24 6.236 -3.308 -10.429 1.00 64.21 O ATOM 218 CB TYR A 24 3.915 -1.078 -9.622 1.00 15.34 C ATOM 219 CG TYR A 24 3.105 0.125 -10.051 1.00 61.14 C ATOM 220 CD1 TYR A 24 2.636 0.242 -11.354 1.00 11.12 C ATOM 221 CD2 TYR A 24 2.809 1.144 -9.154 1.00 73.22 C ATOM 222 CE1 TYR A 24 1.897 1.340 -11.751 1.00 32.53 C ATOM 223 CE2 TYR A 24 2.069 2.244 -9.542 1.00 11.21 C ATOM 224 CZ TYR A 24 1.616 2.338 -10.841 1.00 73.33 C ATOM 225 OH TYR A 24 0.878 3.432 -11.232 1.00 65.24 O ATOM 0 H TYR A 24 4.493 -1.520 -12.060 1.00 74.12 H new ATOM 0 HA TYR A 24 5.868 -0.210 -9.838 1.00 63.01 H new ATOM 0 HB2 TYR A 24 3.398 -1.985 -9.936 1.00 15.34 H new ATOM 0 HB3 TYR A 24 3.967 -1.101 -8.533 1.00 15.34 H new ATOM 0 HD1 TYR A 24 2.853 -0.538 -12.068 1.00 11.12 H new ATOM 0 HD2 TYR A 24 3.163 1.075 -8.136 1.00 73.22 H new ATOM 0 HE1 TYR A 24 1.541 1.416 -12.768 1.00 32.53 H new ATOM 0 HE2 TYR A 24 1.846 3.026 -8.832 1.00 11.21 H new ATOM 0 HH TYR A 24 0.768 4.041 -10.472 1.00 65.24 H new ATOM 235 N TYR A 25 6.528 -2.286 -8.447 1.00 4.34 N ATOM 236 CA TYR A 25 7.255 -3.402 -7.854 1.00 63.22 C ATOM 237 C TYR A 25 6.855 -3.601 -6.396 1.00 15.55 C ATOM 238 O TYR A 25 6.986 -2.693 -5.575 1.00 60.23 O ATOM 239 CB TYR A 25 8.763 -3.166 -7.953 1.00 23.03 C ATOM 240 CG TYR A 25 9.592 -4.346 -7.498 1.00 20.03 C ATOM 241 CD1 TYR A 25 9.724 -4.649 -6.148 1.00 51.42 C ATOM 242 CD2 TYR A 25 10.242 -5.159 -8.418 1.00 25.00 C ATOM 243 CE1 TYR A 25 10.481 -5.725 -5.728 1.00 73.32 C ATOM 244 CE2 TYR A 25 11.000 -6.239 -8.007 1.00 42.31 C ATOM 245 CZ TYR A 25 11.117 -6.517 -6.661 1.00 74.43 C ATOM 246 OH TYR A 25 11.870 -7.592 -6.247 1.00 43.41 O ATOM 0 H TYR A 25 6.403 -1.487 -7.826 1.00 4.34 H new ATOM 0 HA TYR A 25 6.998 -4.305 -8.408 1.00 63.22 H new ATOM 0 HB2 TYR A 25 9.018 -2.930 -8.986 1.00 23.03 H new ATOM 0 HB3 TYR A 25 9.026 -2.295 -7.353 1.00 23.03 H new ATOM 0 HD1 TYR A 25 9.226 -4.032 -5.415 1.00 51.42 H new ATOM 0 HD2 TYR A 25 10.153 -4.943 -9.473 1.00 25.00 H new ATOM 0 HE1 TYR A 25 10.574 -5.945 -4.675 1.00 73.32 H new ATOM 0 HE2 TYR A 25 11.498 -6.862 -8.735 1.00 42.31 H new ATOM 0 HH TYR A 25 12.249 -8.046 -7.028 1.00 43.41 H new ATOM 256 N ASN A 26 6.365 -4.795 -6.080 1.00 61.45 N ATOM 257 CA ASN A 26 5.945 -5.115 -4.721 1.00 53.10 C ATOM 258 C ASN A 26 7.153 -5.315 -3.811 1.00 14.12 C ATOM 259 O ASN A 26 7.896 -6.287 -3.950 1.00 74.22 O ATOM 260 CB ASN A 26 5.075 -6.373 -4.716 1.00 73.55 C ATOM 261 CG ASN A 26 4.263 -6.511 -3.443 1.00 0.32 C ATOM 262 OD1 ASN A 26 4.630 -5.971 -2.399 1.00 32.43 O ATOM 263 ND2 ASN A 26 3.153 -7.236 -3.524 1.00 3.41 N ATOM 0 H ASN A 26 6.249 -5.558 -6.747 1.00 61.45 H new ATOM 0 HA ASN A 26 5.361 -4.276 -4.341 1.00 53.10 H new ATOM 0 HB2 ASN A 26 4.401 -6.348 -5.572 1.00 73.55 H new ATOM 0 HB3 ASN A 26 5.710 -7.251 -4.835 1.00 73.55 H new ATOM 0 HD21 ASN A 26 2.566 -7.363 -2.700 1.00 3.41 H new ATOM 0 HD22 ASN A 26 2.888 -7.665 -4.410 1.00 3.41 H new ATOM 270 N THR A 27 7.343 -4.388 -2.877 1.00 43.21 N ATOM 271 CA THR A 27 8.460 -4.461 -1.944 1.00 65.21 C ATOM 272 C THR A 27 8.115 -5.330 -0.740 1.00 63.12 C ATOM 273 O THR A 27 8.892 -5.426 0.210 1.00 75.23 O ATOM 274 CB THR A 27 8.873 -3.061 -1.451 1.00 65.51 C ATOM 275 OG1 THR A 27 8.093 -2.695 -0.308 1.00 51.41 O ATOM 276 CG2 THR A 27 8.691 -2.025 -2.550 1.00 23.22 C ATOM 0 H THR A 27 6.737 -3.578 -2.747 1.00 43.21 H new ATOM 0 HA THR A 27 9.294 -4.908 -2.484 1.00 65.21 H new ATOM 0 HB THR A 27 9.927 -3.093 -1.175 1.00 65.51 H new ATOM 0 HG1 THR A 27 7.180 -2.477 -0.591 1.00 51.41 H new ATOM 0 HG21 THR A 27 8.989 -1.044 -2.179 1.00 23.22 H new ATOM 0 HG22 THR A 27 9.309 -2.292 -3.407 1.00 23.22 H new ATOM 0 HG23 THR A 27 7.644 -1.996 -2.853 1.00 23.22 H new ATOM 284 N GLU A 28 6.946 -5.962 -0.788 1.00 4.34 N ATOM 285 CA GLU A 28 6.500 -6.823 0.301 1.00 53.01 C ATOM 286 C GLU A 28 6.521 -8.289 -0.122 1.00 34.12 C ATOM 287 O GLU A 28 6.801 -9.176 0.685 1.00 63.42 O ATOM 288 CB GLU A 28 5.090 -6.429 0.747 1.00 72.44 C ATOM 289 CG GLU A 28 4.438 -7.444 1.671 1.00 61.11 C ATOM 290 CD GLU A 28 5.179 -7.596 2.985 1.00 30.22 C ATOM 291 OE1 GLU A 28 6.364 -7.988 2.955 1.00 24.23 O ATOM 292 OE2 GLU A 28 4.574 -7.324 4.043 1.00 50.30 O ATOM 0 H GLU A 28 6.292 -5.894 -1.568 1.00 4.34 H new ATOM 0 HA GLU A 28 7.187 -6.694 1.137 1.00 53.01 H new ATOM 0 HB2 GLU A 28 5.134 -5.465 1.254 1.00 72.44 H new ATOM 0 HB3 GLU A 28 4.463 -6.297 -0.135 1.00 72.44 H new ATOM 0 HG2 GLU A 28 3.410 -7.141 1.871 1.00 61.11 H new ATOM 0 HG3 GLU A 28 4.393 -8.411 1.169 1.00 61.11 H new ATOM 299 N THR A 29 6.221 -8.537 -1.393 1.00 54.21 N ATOM 300 CA THR A 29 6.203 -9.894 -1.924 1.00 31.02 C ATOM 301 C THR A 29 7.218 -10.058 -3.049 1.00 2.20 C ATOM 302 O THR A 29 7.365 -11.142 -3.614 1.00 53.44 O ATOM 303 CB THR A 29 4.806 -10.274 -2.449 1.00 54.53 C ATOM 304 OG1 THR A 29 4.564 -11.669 -2.236 1.00 1.33 O ATOM 305 CG2 THR A 29 4.679 -9.953 -3.931 1.00 1.21 C ATOM 0 H THR A 29 5.987 -7.815 -2.074 1.00 54.21 H new ATOM 0 HA THR A 29 6.466 -10.558 -1.101 1.00 31.02 H new ATOM 0 HB THR A 29 4.066 -9.690 -1.902 1.00 54.53 H new ATOM 0 HG1 THR A 29 3.673 -11.901 -2.571 1.00 1.33 H new ATOM 0 HG21 THR A 29 3.684 -10.230 -4.279 1.00 1.21 H new ATOM 0 HG22 THR A 29 4.834 -8.885 -4.087 1.00 1.21 H new ATOM 0 HG23 THR A 29 5.428 -10.513 -4.490 1.00 1.21 H new ATOM 313 N LYS A 30 7.919 -8.975 -3.370 1.00 34.23 N ATOM 314 CA LYS A 30 8.923 -8.998 -4.427 1.00 31.44 C ATOM 315 C LYS A 30 8.291 -9.349 -5.770 1.00 30.12 C ATOM 316 O LYS A 30 8.550 -10.415 -6.327 1.00 71.25 O ATOM 317 CB LYS A 30 10.024 -10.007 -4.090 1.00 51.41 C ATOM 318 CG LYS A 30 10.801 -9.661 -2.831 1.00 73.53 C ATOM 319 CD LYS A 30 10.204 -10.333 -1.606 1.00 15.20 C ATOM 320 CE LYS A 30 10.958 -9.955 -0.340 1.00 71.23 C ATOM 321 NZ LYS A 30 11.913 -11.020 0.075 1.00 41.44 N ATOM 0 H LYS A 30 7.810 -8.070 -2.913 1.00 34.23 H new ATOM 0 HA LYS A 30 9.361 -8.002 -4.501 1.00 31.44 H new ATOM 0 HB2 LYS A 30 9.577 -10.994 -3.971 1.00 51.41 H new ATOM 0 HB3 LYS A 30 10.717 -10.070 -4.929 1.00 51.41 H new ATOM 0 HG2 LYS A 30 11.840 -9.970 -2.947 1.00 73.53 H new ATOM 0 HG3 LYS A 30 10.804 -8.580 -2.689 1.00 73.53 H new ATOM 0 HD2 LYS A 30 9.157 -10.047 -1.506 1.00 15.20 H new ATOM 0 HD3 LYS A 30 10.228 -11.415 -1.735 1.00 15.20 H new ATOM 0 HE2 LYS A 30 11.501 -9.024 -0.505 1.00 71.23 H new ATOM 0 HE3 LYS A 30 10.247 -9.771 0.465 1.00 71.23 H new ATOM 0 HZ1 LYS A 30 12.407 -10.725 0.941 1.00 41.44 H new ATOM 0 HZ2 LYS A 30 11.392 -11.902 0.257 1.00 41.44 H new ATOM 0 HZ3 LYS A 30 12.607 -11.178 -0.683 1.00 41.44 H new ATOM 335 N GLN A 31 7.463 -8.445 -6.283 1.00 43.15 N ATOM 336 CA GLN A 31 6.796 -8.660 -7.562 1.00 11.21 C ATOM 337 C GLN A 31 6.941 -7.438 -8.464 1.00 34.43 C ATOM 338 O GLN A 31 7.671 -6.501 -8.143 1.00 14.32 O ATOM 339 CB GLN A 31 5.315 -8.974 -7.342 1.00 1.52 C ATOM 340 CG GLN A 31 4.888 -10.320 -7.903 1.00 64.32 C ATOM 341 CD GLN A 31 3.479 -10.300 -8.461 1.00 31.02 C ATOM 342 OE1 GLN A 31 2.507 -10.490 -7.729 1.00 72.44 O ATOM 343 NE2 GLN A 31 3.360 -10.068 -9.763 1.00 24.40 N ATOM 0 H GLN A 31 7.238 -7.558 -5.833 1.00 43.15 H new ATOM 0 HA GLN A 31 7.271 -9.509 -8.053 1.00 11.21 H new ATOM 0 HB2 GLN A 31 5.102 -8.951 -6.273 1.00 1.52 H new ATOM 0 HB3 GLN A 31 4.714 -8.190 -7.803 1.00 1.52 H new ATOM 0 HG2 GLN A 31 5.582 -10.618 -8.689 1.00 64.32 H new ATOM 0 HG3 GLN A 31 4.953 -11.073 -7.118 1.00 64.32 H new ATOM 0 HE21 GLN A 31 4.193 -9.916 -10.332 1.00 24.40 H new ATOM 0 HE22 GLN A 31 2.436 -10.042 -10.194 1.00 24.40 H new ATOM 352 N SER A 32 6.240 -7.457 -9.593 1.00 44.34 N ATOM 353 CA SER A 32 6.294 -6.352 -10.544 1.00 22.30 C ATOM 354 C SER A 32 5.089 -6.381 -11.479 1.00 12.02 C ATOM 355 O SER A 32 4.467 -7.425 -11.679 1.00 22.21 O ATOM 356 CB SER A 32 7.587 -6.415 -11.359 1.00 24.42 C ATOM 357 OG SER A 32 7.882 -7.746 -11.746 1.00 30.42 O ATOM 0 H SER A 32 5.629 -8.224 -9.872 1.00 44.34 H new ATOM 0 HA SER A 32 6.273 -5.419 -9.981 1.00 22.30 H new ATOM 0 HB2 SER A 32 7.493 -5.788 -12.245 1.00 24.42 H new ATOM 0 HB3 SER A 32 8.412 -6.013 -10.770 1.00 24.42 H new ATOM 0 HG SER A 32 8.785 -7.784 -12.126 1.00 30.42 H new ATOM 363 N THR A 33 4.763 -5.225 -12.050 1.00 60.50 N ATOM 364 CA THR A 33 3.632 -5.116 -12.963 1.00 22.12 C ATOM 365 C THR A 33 3.683 -3.810 -13.748 1.00 23.25 C ATOM 366 O THR A 33 4.399 -2.880 -13.376 1.00 52.13 O ATOM 367 CB THR A 33 2.292 -5.196 -12.208 1.00 74.45 C ATOM 368 OG1 THR A 33 1.203 -5.071 -13.130 1.00 33.21 O ATOM 369 CG2 THR A 33 2.198 -4.104 -11.154 1.00 30.44 C ATOM 0 H THR A 33 5.266 -4.351 -11.896 1.00 60.50 H new ATOM 0 HA THR A 33 3.702 -5.955 -13.655 1.00 22.12 H new ATOM 0 HB THR A 33 2.238 -6.164 -11.710 1.00 74.45 H new ATOM 0 HG1 THR A 33 0.388 -5.433 -12.724 1.00 33.21 H new ATOM 0 HG21 THR A 33 1.243 -4.181 -10.634 1.00 30.44 H new ATOM 0 HG22 THR A 33 3.011 -4.219 -10.437 1.00 30.44 H new ATOM 0 HG23 THR A 33 2.272 -3.128 -11.634 1.00 30.44 H new ATOM 377 N TRP A 34 2.920 -3.748 -14.833 1.00 1.54 N ATOM 378 CA TRP A 34 2.878 -2.554 -15.670 1.00 5.35 C ATOM 379 C TRP A 34 1.683 -1.679 -15.310 1.00 53.34 C ATOM 380 O TRP A 34 1.512 -0.591 -15.860 1.00 32.10 O ATOM 381 CB TRP A 34 2.815 -2.944 -17.147 1.00 44.21 C ATOM 382 CG TRP A 34 4.091 -3.541 -17.659 1.00 21.32 C ATOM 383 CD1 TRP A 34 4.306 -4.846 -18.002 1.00 14.34 C ATOM 384 CD2 TRP A 34 5.328 -2.857 -17.883 1.00 44.33 C ATOM 385 NE1 TRP A 34 5.602 -5.013 -18.426 1.00 32.33 N ATOM 386 CE2 TRP A 34 6.250 -3.808 -18.363 1.00 73.14 C ATOM 387 CE3 TRP A 34 5.747 -1.533 -17.728 1.00 2.34 C ATOM 388 CZ2 TRP A 34 7.562 -3.475 -18.687 1.00 24.43 C ATOM 389 CZ3 TRP A 34 7.051 -1.204 -18.049 1.00 35.24 C ATOM 390 CH2 TRP A 34 7.945 -2.172 -18.524 1.00 44.24 C ATOM 0 H TRP A 34 2.322 -4.510 -15.154 1.00 1.54 H new ATOM 0 HA TRP A 34 3.789 -1.983 -15.491 1.00 5.35 H new ATOM 0 HB2 TRP A 34 2.004 -3.658 -17.293 1.00 44.21 H new ATOM 0 HB3 TRP A 34 2.572 -2.061 -17.738 1.00 44.21 H new ATOM 0 HD1 TRP A 34 3.566 -5.631 -17.948 1.00 14.34 H new ATOM 0 HE1 TRP A 34 6.015 -5.892 -18.737 1.00 32.33 H new ATOM 0 HE3 TRP A 34 5.064 -0.780 -17.364 1.00 2.34 H new ATOM 0 HZ2 TRP A 34 8.253 -4.219 -19.054 1.00 24.43 H new ATOM 0 HZ3 TRP A 34 7.386 -0.184 -17.932 1.00 35.24 H new ATOM 0 HH2 TRP A 34 8.957 -1.884 -18.766 1.00 44.24 H new ATOM 401 N GLU A 35 0.859 -2.161 -14.385 1.00 55.53 N ATOM 402 CA GLU A 35 -0.322 -1.420 -13.955 1.00 23.55 C ATOM 403 C GLU A 35 -0.237 -1.078 -12.470 1.00 34.32 C ATOM 404 O GLU A 35 0.523 -1.692 -11.721 1.00 61.43 O ATOM 405 CB GLU A 35 -1.589 -2.232 -14.231 1.00 30.21 C ATOM 406 CG GLU A 35 -1.461 -3.702 -13.869 1.00 72.31 C ATOM 407 CD GLU A 35 -2.725 -4.487 -14.162 1.00 32.24 C ATOM 408 OE1 GLU A 35 -3.597 -3.961 -14.885 1.00 23.41 O ATOM 409 OE2 GLU A 35 -2.842 -5.628 -13.667 1.00 13.01 O ATOM 0 H GLU A 35 0.987 -3.060 -13.919 1.00 55.53 H new ATOM 0 HA GLU A 35 -0.364 -0.491 -14.523 1.00 23.55 H new ATOM 0 HB2 GLU A 35 -2.417 -1.799 -13.670 1.00 30.21 H new ATOM 0 HB3 GLU A 35 -1.841 -2.147 -15.288 1.00 30.21 H new ATOM 0 HG2 GLU A 35 -0.630 -4.138 -14.424 1.00 72.31 H new ATOM 0 HG3 GLU A 35 -1.219 -3.792 -12.810 1.00 72.31 H new ATOM 509 N ALA B 4 17.960 -0.095 -9.897 1.00 23.02 N ATOM 510 CA ALA B 4 16.513 -0.260 -9.936 1.00 74.12 C ATOM 511 C ALA B 4 16.130 -1.734 -10.024 1.00 3.32 C ATOM 512 O ALA B 4 16.933 -2.587 -10.404 1.00 11.44 O ATOM 513 CB ALA B 4 15.925 0.510 -11.109 1.00 42.24 C ATOM 0 HA ALA B 4 16.102 0.141 -9.009 1.00 74.12 H new ATOM 0 HB1 ALA B 4 14.843 0.378 -11.126 1.00 42.24 H new ATOM 0 HB2 ALA B 4 16.159 1.569 -11.003 1.00 42.24 H new ATOM 0 HB3 ALA B 4 16.351 0.136 -12.040 1.00 42.24 H new ATOM 519 N PRO B 5 14.876 -2.043 -9.664 1.00 54.21 N ATOM 520 CA PRO B 5 14.359 -3.414 -9.694 1.00 33.34 C ATOM 521 C PRO B 5 14.184 -3.938 -11.115 1.00 43.52 C ATOM 522 O PRO B 5 14.256 -3.190 -12.091 1.00 1.12 O ATOM 523 CB PRO B 5 13.001 -3.297 -8.997 1.00 11.42 C ATOM 524 CG PRO B 5 12.592 -1.878 -9.200 1.00 64.50 C ATOM 525 CD PRO B 5 13.865 -1.077 -9.201 1.00 72.13 C ATOM 0 HA PRO B 5 15.041 -4.116 -9.215 1.00 33.34 H new ATOM 0 HB2 PRO B 5 12.274 -3.984 -9.429 1.00 11.42 H new ATOM 0 HB3 PRO B 5 13.078 -3.539 -7.937 1.00 11.42 H new ATOM 0 HG2 PRO B 5 12.054 -1.757 -10.140 1.00 64.50 H new ATOM 0 HG3 PRO B 5 11.923 -1.547 -8.406 1.00 64.50 H new ATOM 0 HD2 PRO B 5 13.798 -0.216 -9.866 1.00 72.13 H new ATOM 0 HD3 PRO B 5 14.100 -0.695 -8.208 1.00 72.13 H new ATOM 533 N PRO B 6 13.949 -5.252 -11.238 1.00 62.30 N ATOM 534 CA PRO B 6 13.759 -5.904 -12.537 1.00 34.50 C ATOM 535 C PRO B 6 12.443 -5.508 -13.197 1.00 55.12 C ATOM 536 O PRO B 6 11.631 -4.793 -12.608 1.00 2.42 O ATOM 537 CB PRO B 6 13.754 -7.395 -12.188 1.00 40.03 C ATOM 538 CG PRO B 6 13.314 -7.450 -10.766 1.00 42.10 C ATOM 539 CD PRO B 6 13.851 -6.203 -10.118 1.00 74.52 C ATOM 0 HA PRO B 6 14.532 -5.622 -13.252 1.00 34.50 H new ATOM 0 HB2 PRO B 6 13.074 -7.951 -12.834 1.00 40.03 H new ATOM 0 HB3 PRO B 6 14.744 -7.834 -12.313 1.00 40.03 H new ATOM 0 HG2 PRO B 6 12.227 -7.490 -10.695 1.00 42.10 H new ATOM 0 HG3 PRO B 6 13.698 -8.343 -10.273 1.00 42.10 H new ATOM 0 HD2 PRO B 6 13.184 -5.837 -9.337 1.00 74.52 H new ATOM 0 HD3 PRO B 6 14.821 -6.378 -9.653 1.00 74.52 H new ATOM 547 N LEU B 7 12.236 -5.976 -14.423 1.00 23.50 N ATOM 548 CA LEU B 7 11.017 -5.671 -15.164 1.00 3.02 C ATOM 549 C LEU B 7 10.000 -6.799 -15.027 1.00 72.11 C ATOM 550 O LEU B 7 10.349 -7.978 -14.956 1.00 12.33 O ATOM 551 CB LEU B 7 11.340 -5.436 -16.641 1.00 12.05 C ATOM 552 CG LEU B 7 10.997 -4.051 -17.190 1.00 43.21 C ATOM 553 CD1 LEU B 7 11.547 -2.964 -16.279 1.00 70.21 C ATOM 554 CD2 LEU B 7 11.539 -3.889 -18.603 1.00 54.21 C ATOM 0 H LEU B 7 12.897 -6.569 -14.925 1.00 23.50 H new ATOM 0 HA LEU B 7 10.583 -4.763 -14.744 1.00 3.02 H new ATOM 0 HB2 LEU B 7 12.405 -5.611 -16.792 1.00 12.05 H new ATOM 0 HB3 LEU B 7 10.808 -6.181 -17.232 1.00 12.05 H new ATOM 0 HG LEU B 7 9.912 -3.953 -17.224 1.00 43.21 H new ATOM 0 HD11 LEU B 7 11.293 -1.985 -16.686 1.00 70.21 H new ATOM 0 HD12 LEU B 7 11.112 -3.068 -15.285 1.00 70.21 H new ATOM 0 HD13 LEU B 7 12.631 -3.059 -16.212 1.00 70.21 H new ATOM 0 HD21 LEU B 7 11.286 -2.897 -18.978 1.00 54.21 H new ATOM 0 HD22 LEU B 7 12.623 -4.007 -18.593 1.00 54.21 H new ATOM 0 HD23 LEU B 7 11.097 -4.646 -19.251 1.00 54.21 H new ATOM 566 N PRO B 8 8.710 -6.432 -14.992 1.00 22.14 N ATOM 567 CA PRO B 8 7.615 -7.399 -14.866 1.00 42.32 C ATOM 568 C PRO B 8 7.442 -8.244 -16.123 1.00 74.23 C ATOM 569 O PRO B 8 8.231 -8.146 -17.063 1.00 25.35 O ATOM 570 CB PRO B 8 6.386 -6.515 -14.642 1.00 53.22 C ATOM 571 CG PRO B 8 6.739 -5.209 -15.266 1.00 4.24 C ATOM 572 CD PRO B 8 8.222 -5.045 -15.072 1.00 34.33 C ATOM 0 HA PRO B 8 7.793 -8.116 -14.064 1.00 42.32 H new ATOM 0 HB2 PRO B 8 5.498 -6.947 -15.104 1.00 53.22 H new ATOM 0 HB3 PRO B 8 6.169 -6.400 -13.580 1.00 53.22 H new ATOM 0 HG2 PRO B 8 6.481 -5.200 -16.325 1.00 4.24 H new ATOM 0 HG3 PRO B 8 6.191 -4.392 -14.797 1.00 4.24 H new ATOM 0 HD2 PRO B 8 8.679 -4.505 -15.902 1.00 34.33 H new ATOM 0 HD3 PRO B 8 8.449 -4.486 -14.164 1.00 34.33 H new