USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 26 ASN : amide:sc= -1.29 K(o=-0.93,f=-7!) USER MOD Set 1.2: A 29 THR OG1 : rot -81:sc= 0.362 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 0.401 USER MOD Set 2.2: A 30 LYS NZ :NH3+ 141:sc= 0.713 (180deg=-1.11) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.015) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.799 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -135:sc= 0.0495 USER MOD Single : A 27 THR OG1 : rot -121:sc= -0.633 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.583 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 10 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 10 2.758 -1.324 -1.515 1.00 14.11 C ATOM 4 O GLY A 10 3.978 -1.433 -1.399 1.00 62.12 O ATOM 0 HA2 GLY A 10 1.392 0.227 -2.069 1.00 45.03 H new ATOM 0 HA3 GLY A 10 2.817 0.795 -1.222 1.00 45.03 H new ATOM 8 N SER A 11 1.971 -2.334 -1.872 1.00 62.22 N ATOM 9 CA SER A 11 2.510 -3.660 -2.152 1.00 33.35 C ATOM 10 C SER A 11 1.784 -4.304 -3.329 1.00 31.53 C ATOM 11 O SER A 11 1.767 -5.528 -3.467 1.00 40.53 O ATOM 12 CB SER A 11 2.392 -4.553 -0.915 1.00 15.24 C ATOM 13 OG SER A 11 3.554 -4.464 -0.109 1.00 13.24 O ATOM 0 H SER A 11 0.959 -2.260 -1.974 1.00 62.22 H new ATOM 0 HA SER A 11 3.563 -3.550 -2.413 1.00 33.35 H new ATOM 0 HB2 SER A 11 1.518 -4.260 -0.333 1.00 15.24 H new ATOM 0 HB3 SER A 11 2.237 -5.587 -1.223 1.00 15.24 H new ATOM 0 HG SER A 11 3.453 -5.042 0.676 1.00 13.24 H new ATOM 19 N TRP A 12 1.186 -3.472 -4.173 1.00 74.43 N ATOM 20 CA TRP A 12 0.457 -3.960 -5.339 1.00 45.13 C ATOM 21 C TRP A 12 1.340 -3.933 -6.582 1.00 72.14 C ATOM 22 O TRP A 12 1.793 -2.872 -7.013 1.00 14.34 O ATOM 23 CB TRP A 12 -0.798 -3.117 -5.571 1.00 63.24 C ATOM 24 CG TRP A 12 -1.776 -3.184 -4.438 1.00 1.22 C ATOM 25 CD1 TRP A 12 -1.612 -2.672 -3.182 1.00 43.24 C ATOM 26 CD2 TRP A 12 -3.068 -3.799 -4.456 1.00 74.43 C ATOM 27 NE1 TRP A 12 -2.724 -2.932 -2.419 1.00 73.13 N ATOM 28 CE2 TRP A 12 -3.633 -3.622 -3.178 1.00 3.21 C ATOM 29 CE3 TRP A 12 -3.805 -4.481 -5.429 1.00 22.34 C ATOM 30 CZ2 TRP A 12 -4.897 -4.103 -2.849 1.00 53.04 C ATOM 31 CZ3 TRP A 12 -5.060 -4.959 -5.101 1.00 5.41 C ATOM 32 CH2 TRP A 12 -5.596 -4.767 -3.821 1.00 20.13 C ATOM 0 H TRP A 12 1.191 -2.457 -4.073 1.00 74.43 H new ATOM 0 HA TRP A 12 0.162 -4.992 -5.147 1.00 45.13 H new ATOM 0 HB2 TRP A 12 -0.506 -2.079 -5.728 1.00 63.24 H new ATOM 0 HB3 TRP A 12 -1.288 -3.452 -6.485 1.00 63.24 H new ATOM 0 HD1 TRP A 12 -0.736 -2.141 -2.839 1.00 43.24 H new ATOM 0 HE1 TRP A 12 -2.853 -2.656 -1.445 1.00 73.13 H new ATOM 0 HE3 TRP A 12 -3.401 -4.632 -6.419 1.00 22.34 H new ATOM 0 HZ2 TRP A 12 -5.311 -3.958 -1.862 1.00 53.04 H new ATOM 0 HZ3 TRP A 12 -5.637 -5.489 -5.844 1.00 5.41 H new ATOM 0 HH2 TRP A 12 -6.580 -5.150 -3.597 1.00 20.13 H new ATOM 43 N THR A 13 1.581 -5.107 -7.157 1.00 63.41 N ATOM 44 CA THR A 13 2.410 -5.218 -8.351 1.00 25.14 C ATOM 45 C THR A 13 1.558 -5.217 -9.614 1.00 70.33 C ATOM 46 O THR A 13 0.525 -5.883 -9.677 1.00 11.33 O ATOM 47 CB THR A 13 3.266 -6.498 -8.323 1.00 65.42 C ATOM 48 OG1 THR A 13 2.422 -7.654 -8.371 1.00 53.42 O ATOM 49 CG2 THR A 13 4.129 -6.546 -7.071 1.00 33.12 C ATOM 0 H THR A 13 1.214 -5.995 -6.815 1.00 63.41 H new ATOM 0 HA THR A 13 3.069 -4.350 -8.360 1.00 25.14 H new ATOM 0 HB THR A 13 3.920 -6.489 -9.195 1.00 65.42 H new ATOM 0 HG1 THR A 13 2.974 -8.463 -8.354 1.00 53.42 H new ATOM 0 HG21 THR A 13 4.724 -7.459 -7.074 1.00 33.12 H new ATOM 0 HG22 THR A 13 4.792 -5.681 -7.053 1.00 33.12 H new ATOM 0 HG23 THR A 13 3.490 -6.532 -6.188 1.00 33.12 H new ATOM 57 N GLU A 14 1.998 -4.467 -10.619 1.00 43.33 N ATOM 58 CA GLU A 14 1.274 -4.381 -11.882 1.00 11.51 C ATOM 59 C GLU A 14 1.788 -5.418 -12.876 1.00 35.32 C ATOM 60 O GLU A 14 2.900 -5.304 -13.391 1.00 4.24 O ATOM 61 CB GLU A 14 1.408 -2.978 -12.478 1.00 0.54 C ATOM 62 CG GLU A 14 0.131 -2.466 -13.123 1.00 2.31 C ATOM 63 CD GLU A 14 0.217 -1.001 -13.504 1.00 41.44 C ATOM 64 OE1 GLU A 14 1.293 -0.398 -13.305 1.00 31.41 O ATOM 65 OE2 GLU A 14 -0.791 -0.456 -14.002 1.00 24.41 O ATOM 0 H GLU A 14 2.852 -3.910 -10.583 1.00 43.33 H new ATOM 0 HA GLU A 14 0.222 -4.585 -11.682 1.00 11.51 H new ATOM 0 HB2 GLU A 14 1.711 -2.286 -11.692 1.00 0.54 H new ATOM 0 HB3 GLU A 14 2.204 -2.983 -13.222 1.00 0.54 H new ATOM 0 HG2 GLU A 14 -0.084 -3.057 -14.013 1.00 2.31 H new ATOM 0 HG3 GLU A 14 -0.702 -2.610 -12.435 1.00 2.31 H new ATOM 72 N HIS A 15 0.969 -6.432 -13.141 1.00 12.54 N ATOM 73 CA HIS A 15 1.339 -7.490 -14.073 1.00 25.43 C ATOM 74 C HIS A 15 0.224 -7.739 -15.084 1.00 22.12 C ATOM 75 O HIS A 15 -0.932 -7.939 -14.712 1.00 33.11 O ATOM 76 CB HIS A 15 1.653 -8.780 -13.314 1.00 32.21 C ATOM 77 CG HIS A 15 3.110 -9.128 -13.300 1.00 35.11 C ATOM 78 ND1 HIS A 15 3.759 -9.603 -12.180 1.00 42.11 N ATOM 79 CD2 HIS A 15 4.043 -9.070 -14.278 1.00 41.33 C ATOM 80 CE1 HIS A 15 5.030 -9.820 -12.470 1.00 13.32 C ATOM 81 NE2 HIS A 15 5.228 -9.504 -13.737 1.00 71.50 N ATOM 0 H HIS A 15 0.045 -6.542 -12.723 1.00 12.54 H new ATOM 0 HA HIS A 15 2.230 -7.169 -14.613 1.00 25.43 H new ATOM 0 HB2 HIS A 15 1.302 -8.682 -12.287 1.00 32.21 H new ATOM 0 HB3 HIS A 15 1.096 -9.602 -13.765 1.00 32.21 H new ATOM 0 HD2 HIS A 15 3.885 -8.743 -15.295 1.00 41.33 H new ATOM 0 HE1 HIS A 15 5.779 -10.192 -11.787 1.00 13.32 H new ATOM 0 HE2 HIS A 15 6.117 -9.571 -14.233 1.00 71.50 H new ATOM 89 N LYS A 16 0.579 -7.724 -16.364 1.00 71.51 N ATOM 90 CA LYS A 16 -0.391 -7.949 -17.430 1.00 3.32 C ATOM 91 C LYS A 16 -0.335 -9.392 -17.921 1.00 14.22 C ATOM 92 O LYS A 16 0.743 -9.968 -18.062 1.00 71.44 O ATOM 93 CB LYS A 16 -0.129 -6.992 -18.595 1.00 41.12 C ATOM 94 CG LYS A 16 1.319 -6.974 -19.054 1.00 72.43 C ATOM 95 CD LYS A 16 1.493 -6.148 -20.318 1.00 22.15 C ATOM 96 CE LYS A 16 1.015 -6.903 -21.548 1.00 71.41 C ATOM 97 NZ LYS A 16 1.722 -6.459 -22.781 1.00 52.01 N ATOM 0 H LYS A 16 1.532 -7.558 -16.689 1.00 71.51 H new ATOM 0 HA LYS A 16 -1.386 -7.759 -17.028 1.00 3.32 H new ATOM 0 HB2 LYS A 16 -0.764 -7.273 -19.435 1.00 41.12 H new ATOM 0 HB3 LYS A 16 -0.420 -5.984 -18.299 1.00 41.12 H new ATOM 0 HG2 LYS A 16 1.948 -6.566 -18.262 1.00 72.43 H new ATOM 0 HG3 LYS A 16 1.657 -7.994 -19.236 1.00 72.43 H new ATOM 0 HD2 LYS A 16 0.937 -5.215 -20.224 1.00 22.15 H new ATOM 0 HD3 LYS A 16 2.543 -5.882 -20.438 1.00 22.15 H new ATOM 0 HE2 LYS A 16 1.174 -7.971 -21.403 1.00 71.41 H new ATOM 0 HE3 LYS A 16 -0.058 -6.754 -21.671 1.00 71.41 H new ATOM 0 HZ1 LYS A 16 1.368 -6.997 -23.597 1.00 52.01 H new ATOM 0 HZ2 LYS A 16 1.549 -5.445 -22.934 1.00 52.01 H new ATOM 0 HZ3 LYS A 16 2.743 -6.624 -22.674 1.00 52.01 H new ATOM 111 N SER A 17 -1.504 -9.969 -18.180 1.00 73.03 N ATOM 112 CA SER A 17 -1.589 -11.346 -18.654 1.00 4.34 C ATOM 113 C SER A 17 -0.906 -11.497 -20.010 1.00 14.32 C ATOM 114 O SER A 17 -0.648 -10.521 -20.715 1.00 62.43 O ATOM 115 CB SER A 17 -3.051 -11.784 -18.754 1.00 21.22 C ATOM 116 OG SER A 17 -3.460 -11.888 -20.106 1.00 75.34 O ATOM 0 H SER A 17 -2.405 -9.505 -18.070 1.00 73.03 H new ATOM 0 HA SER A 17 -1.075 -11.984 -17.935 1.00 4.34 H new ATOM 0 HB2 SER A 17 -3.181 -12.745 -18.256 1.00 21.22 H new ATOM 0 HB3 SER A 17 -3.685 -11.067 -18.233 1.00 21.22 H new ATOM 0 HG SER A 17 -4.398 -12.171 -20.143 1.00 75.34 H new ATOM 122 N PRO A 18 -0.607 -12.749 -20.385 1.00 33.45 N ATOM 123 CA PRO A 18 0.048 -13.059 -21.659 1.00 23.45 C ATOM 124 C PRO A 18 -0.865 -12.815 -22.855 1.00 21.10 C ATOM 125 O PRO A 18 -0.454 -12.975 -24.004 1.00 50.14 O ATOM 126 CB PRO A 18 0.379 -14.549 -21.534 1.00 5.41 C ATOM 127 CG PRO A 18 -0.617 -15.078 -20.562 1.00 35.32 C ATOM 128 CD PRO A 18 -0.887 -13.960 -19.594 1.00 4.34 C ATOM 0 HA PRO A 18 0.919 -12.428 -21.834 1.00 23.45 H new ATOM 0 HB2 PRO A 18 0.300 -15.054 -22.497 1.00 5.41 H new ATOM 0 HB3 PRO A 18 1.398 -14.700 -21.178 1.00 5.41 H new ATOM 0 HG2 PRO A 18 -1.532 -15.384 -21.069 1.00 35.32 H new ATOM 0 HG3 PRO A 18 -0.229 -15.956 -20.045 1.00 35.32 H new ATOM 0 HD2 PRO A 18 -1.917 -13.978 -19.237 1.00 4.34 H new ATOM 0 HD3 PRO A 18 -0.244 -14.024 -18.716 1.00 4.34 H new ATOM 136 N ASP A 19 -2.105 -12.427 -22.577 1.00 44.24 N ATOM 137 CA ASP A 19 -3.076 -12.159 -23.632 1.00 10.35 C ATOM 138 C ASP A 19 -3.265 -10.658 -23.827 1.00 41.35 C ATOM 139 O ASP A 19 -3.983 -10.224 -24.727 1.00 73.43 O ATOM 140 CB ASP A 19 -4.417 -12.815 -23.298 1.00 3.21 C ATOM 141 CG ASP A 19 -5.378 -12.796 -24.470 1.00 12.31 C ATOM 142 OD1 ASP A 19 -4.922 -12.993 -25.616 1.00 4.14 O ATOM 143 OD2 ASP A 19 -6.587 -12.585 -24.241 1.00 54.43 O ATOM 0 H ASP A 19 -2.461 -12.291 -21.631 1.00 44.24 H new ATOM 0 HA ASP A 19 -2.694 -12.583 -24.561 1.00 10.35 H new ATOM 0 HB2 ASP A 19 -4.247 -13.846 -22.988 1.00 3.21 H new ATOM 0 HB3 ASP A 19 -4.870 -12.299 -22.452 1.00 3.21 H new ATOM 148 N GLY A 20 -2.615 -9.868 -22.977 1.00 72.42 N ATOM 149 CA GLY A 20 -2.726 -8.425 -23.073 1.00 43.50 C ATOM 150 C GLY A 20 -3.776 -7.860 -22.137 1.00 24.13 C ATOM 151 O GLY A 20 -4.665 -7.123 -22.563 1.00 2.24 O ATOM 0 H GLY A 20 -2.014 -10.202 -22.224 1.00 72.42 H new ATOM 0 HA2 GLY A 20 -1.760 -7.974 -22.845 1.00 43.50 H new ATOM 0 HA3 GLY A 20 -2.972 -8.150 -24.099 1.00 43.50 H new ATOM 155 N ARG A 21 -3.674 -8.208 -20.858 1.00 53.20 N ATOM 156 CA ARG A 21 -4.625 -7.733 -19.860 1.00 4.05 C ATOM 157 C ARG A 21 -3.903 -7.283 -18.593 1.00 22.03 C ATOM 158 O ARG A 21 -3.524 -8.103 -17.756 1.00 24.21 O ATOM 159 CB ARG A 21 -5.633 -8.832 -19.521 1.00 75.14 C ATOM 160 CG ARG A 21 -6.866 -8.324 -18.792 1.00 11.14 C ATOM 161 CD ARG A 21 -7.744 -7.479 -19.702 1.00 21.40 C ATOM 162 NE ARG A 21 -9.064 -7.242 -19.124 1.00 23.15 N ATOM 163 CZ ARG A 21 -9.893 -6.296 -19.549 1.00 11.43 C ATOM 164 NH1 ARG A 21 -9.541 -5.502 -20.551 1.00 20.31 N ATOM 165 NH2 ARG A 21 -11.078 -6.142 -18.971 1.00 42.53 N ATOM 0 H ARG A 21 -2.943 -8.816 -20.489 1.00 53.20 H new ATOM 0 HA ARG A 21 -5.156 -6.878 -20.279 1.00 4.05 H new ATOM 0 HB2 ARG A 21 -5.943 -9.325 -20.442 1.00 75.14 H new ATOM 0 HB3 ARG A 21 -5.142 -9.586 -18.905 1.00 75.14 H new ATOM 0 HG2 ARG A 21 -7.440 -9.170 -18.414 1.00 11.14 H new ATOM 0 HG3 ARG A 21 -6.561 -7.733 -17.928 1.00 11.14 H new ATOM 0 HD2 ARG A 21 -7.255 -6.524 -19.892 1.00 21.40 H new ATOM 0 HD3 ARG A 21 -7.854 -7.978 -20.665 1.00 21.40 H new ATOM 0 HE ARG A 21 -9.366 -7.836 -18.351 1.00 23.15 H new ATOM 0 HH11 ARG A 21 -8.631 -5.617 -20.998 1.00 20.31 H new ATOM 0 HH12 ARG A 21 -10.180 -4.776 -20.875 1.00 20.31 H new ATOM 0 HH21 ARG A 21 -11.352 -6.751 -18.200 1.00 42.53 H new ATOM 0 HH22 ARG A 21 -11.714 -5.415 -19.298 1.00 42.53 H new ATOM 179 N THR A 22 -3.715 -5.974 -18.458 1.00 10.22 N ATOM 180 CA THR A 22 -3.038 -5.415 -17.295 1.00 4.41 C ATOM 181 C THR A 22 -3.865 -5.610 -16.030 1.00 31.23 C ATOM 182 O THR A 22 -4.928 -5.009 -15.872 1.00 71.15 O ATOM 183 CB THR A 22 -2.751 -3.912 -17.480 1.00 70.52 C ATOM 184 OG1 THR A 22 -2.296 -3.661 -18.814 1.00 62.54 O ATOM 185 CG2 THR A 22 -1.706 -3.434 -16.484 1.00 23.11 C ATOM 0 H THR A 22 -4.022 -5.281 -19.140 1.00 10.22 H new ATOM 0 HA THR A 22 -2.093 -5.949 -17.194 1.00 4.41 H new ATOM 0 HB THR A 22 -3.676 -3.363 -17.303 1.00 70.52 H new ATOM 0 HG1 THR A 22 -2.117 -2.704 -18.924 1.00 62.54 H new ATOM 0 HG21 THR A 22 -1.520 -2.370 -16.634 1.00 23.11 H new ATOM 0 HG22 THR A 22 -2.068 -3.600 -15.469 1.00 23.11 H new ATOM 0 HG23 THR A 22 -0.780 -3.989 -16.634 1.00 23.11 H new ATOM 193 N TYR A 23 -3.371 -6.453 -15.130 1.00 71.30 N ATOM 194 CA TYR A 23 -4.066 -6.729 -13.878 1.00 74.25 C ATOM 195 C TYR A 23 -3.168 -6.439 -12.680 1.00 65.14 C ATOM 196 O TYR A 23 -1.948 -6.594 -12.753 1.00 33.45 O ATOM 197 CB TYR A 23 -4.532 -8.186 -13.840 1.00 12.31 C ATOM 198 CG TYR A 23 -3.399 -9.185 -13.894 1.00 71.43 C ATOM 199 CD1 TYR A 23 -2.650 -9.479 -12.762 1.00 0.34 C ATOM 200 CD2 TYR A 23 -3.078 -9.838 -15.079 1.00 15.53 C ATOM 201 CE1 TYR A 23 -1.613 -10.391 -12.807 1.00 55.32 C ATOM 202 CE2 TYR A 23 -2.045 -10.752 -15.133 1.00 64.22 C ATOM 203 CZ TYR A 23 -1.315 -11.025 -13.995 1.00 62.00 C ATOM 204 OH TYR A 23 -0.284 -11.935 -14.044 1.00 60.32 O ATOM 0 H TYR A 23 -2.492 -6.957 -15.244 1.00 71.30 H new ATOM 0 HA TYR A 23 -4.936 -6.074 -13.823 1.00 74.25 H new ATOM 0 HB2 TYR A 23 -5.108 -8.351 -12.929 1.00 12.31 H new ATOM 0 HB3 TYR A 23 -5.204 -8.366 -14.679 1.00 12.31 H new ATOM 0 HD1 TYR A 23 -2.882 -8.986 -11.830 1.00 0.34 H new ATOM 0 HD2 TYR A 23 -3.647 -9.626 -15.972 1.00 15.53 H new ATOM 0 HE1 TYR A 23 -1.039 -10.606 -11.918 1.00 55.32 H new ATOM 0 HE2 TYR A 23 -1.810 -11.251 -16.062 1.00 64.22 H new ATOM 0 HH TYR A 23 -0.206 -12.292 -14.953 1.00 60.32 H new ATOM 214 N TYR A 24 -3.779 -6.017 -11.579 1.00 61.32 N ATOM 215 CA TYR A 24 -3.035 -5.703 -10.365 1.00 34.32 C ATOM 216 C TYR A 24 -3.113 -6.853 -9.365 1.00 74.45 C ATOM 217 O TYR A 24 -4.172 -7.450 -9.170 1.00 34.22 O ATOM 218 CB TYR A 24 -3.576 -4.422 -9.728 1.00 0.11 C ATOM 219 CG TYR A 24 -3.653 -3.255 -10.686 1.00 74.25 C ATOM 220 CD1 TYR A 24 -4.724 -3.119 -11.562 1.00 22.43 C ATOM 221 CD2 TYR A 24 -2.656 -2.288 -10.716 1.00 52.01 C ATOM 222 CE1 TYR A 24 -4.798 -2.055 -12.440 1.00 31.44 C ATOM 223 CE2 TYR A 24 -2.723 -1.220 -11.590 1.00 1.23 C ATOM 224 CZ TYR A 24 -3.795 -1.108 -12.450 1.00 35.23 C ATOM 225 OH TYR A 24 -3.866 -0.046 -13.322 1.00 35.13 O ATOM 0 H TYR A 24 -4.787 -5.884 -11.502 1.00 61.32 H new ATOM 0 HA TYR A 24 -1.990 -5.553 -10.638 1.00 34.32 H new ATOM 0 HB2 TYR A 24 -4.570 -4.618 -9.327 1.00 0.11 H new ATOM 0 HB3 TYR A 24 -2.940 -4.149 -8.886 1.00 0.11 H new ATOM 0 HD1 TYR A 24 -5.512 -3.858 -11.556 1.00 22.43 H new ATOM 0 HD2 TYR A 24 -1.814 -2.373 -10.045 1.00 52.01 H new ATOM 0 HE1 TYR A 24 -5.636 -1.965 -13.115 1.00 31.44 H new ATOM 0 HE2 TYR A 24 -1.940 -0.477 -11.600 1.00 1.23 H new ATOM 0 HH TYR A 24 -2.993 0.088 -13.747 1.00 35.13 H new ATOM 235 N TYR A 25 -1.984 -7.158 -8.735 1.00 75.24 N ATOM 236 CA TYR A 25 -1.923 -8.238 -7.757 1.00 44.41 C ATOM 237 C TYR A 25 -1.269 -7.763 -6.463 1.00 14.13 C ATOM 238 O TYR A 25 -0.114 -7.340 -6.456 1.00 54.43 O ATOM 239 CB TYR A 25 -1.147 -9.427 -8.327 1.00 1.53 C ATOM 240 CG TYR A 25 -1.021 -10.585 -7.363 1.00 42.11 C ATOM 241 CD1 TYR A 25 -0.026 -10.602 -6.393 1.00 12.41 C ATOM 242 CD2 TYR A 25 -1.895 -11.663 -7.423 1.00 52.23 C ATOM 243 CE1 TYR A 25 0.093 -11.658 -5.511 1.00 25.03 C ATOM 244 CE2 TYR A 25 -1.784 -12.723 -6.544 1.00 50.34 C ATOM 245 CZ TYR A 25 -0.788 -12.716 -5.590 1.00 51.12 C ATOM 246 OH TYR A 25 -0.673 -13.771 -4.714 1.00 11.53 O ATOM 0 H TYR A 25 -1.099 -6.673 -8.884 1.00 75.24 H new ATOM 0 HA TYR A 25 -2.943 -8.551 -7.534 1.00 44.41 H new ATOM 0 HB2 TYR A 25 -1.643 -9.773 -9.234 1.00 1.53 H new ATOM 0 HB3 TYR A 25 -0.150 -9.095 -8.615 1.00 1.53 H new ATOM 0 HD1 TYR A 25 0.666 -9.775 -6.328 1.00 12.41 H new ATOM 0 HD2 TYR A 25 -2.675 -11.673 -8.170 1.00 52.23 H new ATOM 0 HE1 TYR A 25 0.872 -11.655 -4.763 1.00 25.03 H new ATOM 0 HE2 TYR A 25 -2.473 -13.552 -6.604 1.00 50.34 H new ATOM 0 HH TYR A 25 -1.371 -14.432 -4.904 1.00 11.53 H new ATOM 256 N ASN A 26 -2.019 -7.838 -5.367 1.00 43.35 N ATOM 257 CA ASN A 26 -1.514 -7.416 -4.066 1.00 21.12 C ATOM 258 C ASN A 26 -0.653 -8.507 -3.437 1.00 33.44 C ATOM 259 O ASN A 26 -1.091 -9.648 -3.284 1.00 23.55 O ATOM 260 CB ASN A 26 -2.676 -7.067 -3.134 1.00 1.53 C ATOM 261 CG ASN A 26 -2.206 -6.449 -1.831 1.00 32.45 C ATOM 262 OD1 ASN A 26 -2.610 -6.875 -0.748 1.00 64.52 O ATOM 263 ND2 ASN A 26 -1.349 -5.440 -1.929 1.00 51.12 N ATOM 0 H ASN A 26 -2.977 -8.187 -5.355 1.00 43.35 H new ATOM 0 HA ASN A 26 -0.896 -6.530 -4.213 1.00 21.12 H new ATOM 0 HB2 ASN A 26 -3.349 -6.374 -3.640 1.00 1.53 H new ATOM 0 HB3 ASN A 26 -3.250 -7.969 -2.919 1.00 1.53 H new ATOM 0 HD21 ASN A 26 -0.998 -4.985 -1.086 1.00 51.12 H new ATOM 0 HD22 ASN A 26 -1.041 -5.120 -2.847 1.00 51.12 H new ATOM 270 N THR A 27 0.574 -8.149 -3.072 1.00 62.45 N ATOM 271 CA THR A 27 1.497 -9.097 -2.460 1.00 70.04 C ATOM 272 C THR A 27 1.219 -9.250 -0.969 1.00 61.24 C ATOM 273 O THR A 27 1.701 -10.186 -0.332 1.00 62.15 O ATOM 274 CB THR A 27 2.961 -8.661 -2.656 1.00 64.41 C ATOM 275 OG1 THR A 27 3.268 -7.569 -1.783 1.00 42.52 O ATOM 276 CG2 THR A 27 3.216 -8.252 -4.099 1.00 10.32 C ATOM 0 H THR A 27 0.952 -7.209 -3.190 1.00 62.45 H new ATOM 0 HA THR A 27 1.342 -10.055 -2.956 1.00 70.04 H new ATOM 0 HB THR A 27 3.604 -9.508 -2.417 1.00 64.41 H new ATOM 0 HG1 THR A 27 3.557 -6.797 -2.314 1.00 42.52 H new ATOM 0 HG21 THR A 27 4.257 -7.948 -4.213 1.00 10.32 H new ATOM 0 HG22 THR A 27 3.010 -9.095 -4.758 1.00 10.32 H new ATOM 0 HG23 THR A 27 2.564 -7.419 -4.362 1.00 10.32 H new ATOM 284 N GLU A 28 0.438 -8.325 -0.419 1.00 65.35 N ATOM 285 CA GLU A 28 0.097 -8.359 0.998 1.00 62.02 C ATOM 286 C GLU A 28 -1.048 -9.333 1.259 1.00 62.53 C ATOM 287 O GLU A 28 -1.035 -10.076 2.241 1.00 73.42 O ATOM 288 CB GLU A 28 -0.287 -6.961 1.486 1.00 12.21 C ATOM 289 CG GLU A 28 -0.057 -6.751 2.973 1.00 12.22 C ATOM 290 CD GLU A 28 1.374 -7.031 3.388 1.00 62.35 C ATOM 291 OE1 GLU A 28 1.687 -8.204 3.682 1.00 71.10 O ATOM 292 OE2 GLU A 28 2.181 -6.079 3.418 1.00 62.04 O ATOM 0 H GLU A 28 0.030 -7.544 -0.933 1.00 65.35 H new ATOM 0 HA GLU A 28 0.974 -8.700 1.548 1.00 62.02 H new ATOM 0 HB2 GLU A 28 0.288 -6.221 0.930 1.00 12.21 H new ATOM 0 HB3 GLU A 28 -1.339 -6.783 1.261 1.00 12.21 H new ATOM 0 HG2 GLU A 28 -0.313 -5.724 3.235 1.00 12.22 H new ATOM 0 HG3 GLU A 28 -0.728 -7.400 3.536 1.00 12.22 H new ATOM 299 N THR A 29 -2.038 -9.325 0.372 1.00 14.40 N ATOM 300 CA THR A 29 -3.192 -10.205 0.506 1.00 60.10 C ATOM 301 C THR A 29 -3.137 -11.341 -0.509 1.00 31.54 C ATOM 302 O THR A 29 -3.991 -12.228 -0.510 1.00 70.41 O ATOM 303 CB THR A 29 -4.512 -9.433 0.324 1.00 53.21 C ATOM 304 OG1 THR A 29 -4.618 -8.954 -1.021 1.00 72.05 O ATOM 305 CG2 THR A 29 -4.592 -8.262 1.292 1.00 74.20 C ATOM 0 H THR A 29 -2.064 -8.718 -0.448 1.00 14.40 H new ATOM 0 HA THR A 29 -3.158 -10.619 1.514 1.00 60.10 H new ATOM 0 HB THR A 29 -5.337 -10.114 0.533 1.00 53.21 H new ATOM 0 HG1 THR A 29 -4.092 -8.133 -1.118 1.00 72.05 H new ATOM 0 HG21 THR A 29 -5.533 -7.732 1.145 1.00 74.20 H new ATOM 0 HG22 THR A 29 -4.540 -8.632 2.316 1.00 74.20 H new ATOM 0 HG23 THR A 29 -3.760 -7.582 1.110 1.00 74.20 H new ATOM 313 N LYS A 30 -2.127 -11.310 -1.371 1.00 62.00 N ATOM 314 CA LYS A 30 -1.958 -12.339 -2.391 1.00 13.43 C ATOM 315 C LYS A 30 -3.202 -12.445 -3.267 1.00 52.11 C ATOM 316 O LYS A 30 -3.590 -13.538 -3.679 1.00 11.14 O ATOM 317 CB LYS A 30 -1.665 -13.691 -1.737 1.00 12.23 C ATOM 318 CG LYS A 30 -0.498 -13.657 -0.766 1.00 4.52 C ATOM 319 CD LYS A 30 0.831 -13.542 -1.495 1.00 33.02 C ATOM 320 CE LYS A 30 1.431 -14.911 -1.778 1.00 52.40 C ATOM 321 NZ LYS A 30 0.813 -15.551 -2.972 1.00 33.11 N ATOM 0 H LYS A 30 -1.412 -10.583 -1.384 1.00 62.00 H new ATOM 0 HA LYS A 30 -1.114 -12.057 -3.021 1.00 13.43 H new ATOM 0 HB2 LYS A 30 -2.556 -14.030 -1.209 1.00 12.23 H new ATOM 0 HB3 LYS A 30 -1.457 -14.425 -2.516 1.00 12.23 H new ATOM 0 HG2 LYS A 30 -0.615 -12.814 -0.085 1.00 4.52 H new ATOM 0 HG3 LYS A 30 -0.503 -14.561 -0.158 1.00 4.52 H new ATOM 0 HD2 LYS A 30 0.688 -13.005 -2.433 1.00 33.02 H new ATOM 0 HD3 LYS A 30 1.527 -12.955 -0.895 1.00 33.02 H new ATOM 0 HE2 LYS A 30 2.505 -14.812 -1.934 1.00 52.40 H new ATOM 0 HE3 LYS A 30 1.294 -15.554 -0.909 1.00 52.40 H new ATOM 0 HZ1 LYS A 30 1.546 -16.046 -3.519 1.00 33.11 H new ATOM 0 HZ2 LYS A 30 0.090 -16.233 -2.665 1.00 33.11 H new ATOM 0 HZ3 LYS A 30 0.371 -14.822 -3.567 1.00 33.11 H new ATOM 335 N GLN A 31 -3.821 -11.303 -3.549 1.00 72.01 N ATOM 336 CA GLN A 31 -5.021 -11.269 -4.378 1.00 24.34 C ATOM 337 C GLN A 31 -4.743 -10.580 -5.710 1.00 21.54 C ATOM 338 O GLN A 31 -3.697 -9.957 -5.891 1.00 61.32 O ATOM 339 CB GLN A 31 -6.153 -10.549 -3.644 1.00 2.34 C ATOM 340 CG GLN A 31 -6.615 -11.265 -2.385 1.00 72.53 C ATOM 341 CD GLN A 31 -7.671 -12.316 -2.667 1.00 20.33 C ATOM 342 OE1 GLN A 31 -8.778 -11.999 -3.103 1.00 61.42 O ATOM 343 NE2 GLN A 31 -7.334 -13.576 -2.418 1.00 24.32 N ATOM 0 H GLN A 31 -3.512 -10.390 -3.216 1.00 72.01 H new ATOM 0 HA GLN A 31 -5.323 -12.297 -4.578 1.00 24.34 H new ATOM 0 HB2 GLN A 31 -5.822 -9.545 -3.380 1.00 2.34 H new ATOM 0 HB3 GLN A 31 -7.000 -10.438 -4.320 1.00 2.34 H new ATOM 0 HG2 GLN A 31 -5.758 -11.736 -1.904 1.00 72.53 H new ATOM 0 HG3 GLN A 31 -7.014 -10.534 -1.681 1.00 72.53 H new ATOM 0 HE21 GLN A 31 -6.405 -13.794 -2.057 1.00 24.32 H new ATOM 0 HE22 GLN A 31 -8.004 -14.326 -2.588 1.00 24.32 H new ATOM 352 N SER A 32 -5.686 -10.697 -6.639 1.00 32.52 N ATOM 353 CA SER A 32 -5.541 -10.089 -7.956 1.00 71.42 C ATOM 354 C SER A 32 -6.852 -9.455 -8.409 1.00 15.30 C ATOM 355 O SER A 32 -7.937 -9.930 -8.069 1.00 44.02 O ATOM 356 CB SER A 32 -5.088 -11.135 -8.977 1.00 34.31 C ATOM 357 OG SER A 32 -6.181 -11.597 -9.753 1.00 44.40 O ATOM 0 H SER A 32 -6.559 -11.207 -6.504 1.00 32.52 H new ATOM 0 HA SER A 32 -4.784 -9.307 -7.887 1.00 71.42 H new ATOM 0 HB2 SER A 32 -4.330 -10.705 -9.631 1.00 34.31 H new ATOM 0 HB3 SER A 32 -4.624 -11.975 -8.460 1.00 34.31 H new ATOM 0 HG SER A 32 -5.865 -12.263 -10.399 1.00 44.40 H new ATOM 363 N THR A 33 -6.746 -8.376 -9.179 1.00 61.21 N ATOM 364 CA THR A 33 -7.922 -7.674 -9.678 1.00 65.33 C ATOM 365 C THR A 33 -7.643 -7.028 -11.031 1.00 0.05 C ATOM 366 O THR A 33 -6.489 -6.890 -11.437 1.00 73.42 O ATOM 367 CB THR A 33 -8.390 -6.589 -8.690 1.00 62.52 C ATOM 368 OG1 THR A 33 -9.632 -6.030 -9.130 1.00 53.40 O ATOM 369 CG2 THR A 33 -7.348 -5.488 -8.562 1.00 54.15 C ATOM 0 H THR A 33 -5.857 -7.969 -9.471 1.00 61.21 H new ATOM 0 HA THR A 33 -8.711 -8.418 -9.789 1.00 65.33 H new ATOM 0 HB THR A 33 -8.527 -7.052 -7.713 1.00 62.52 H new ATOM 0 HG1 THR A 33 -10.080 -5.595 -8.375 1.00 53.40 H new ATOM 0 HG21 THR A 33 -7.701 -4.733 -7.859 1.00 54.15 H new ATOM 0 HG22 THR A 33 -6.412 -5.913 -8.199 1.00 54.15 H new ATOM 0 HG23 THR A 33 -7.183 -5.028 -9.536 1.00 54.15 H new ATOM 377 N TRP A 34 -8.706 -6.633 -11.722 1.00 3.32 N ATOM 378 CA TRP A 34 -8.575 -6.000 -13.029 1.00 45.52 C ATOM 379 C TRP A 34 -8.636 -4.481 -12.907 1.00 52.02 C ATOM 380 O TRP A 34 -8.266 -3.760 -13.833 1.00 73.23 O ATOM 381 CB TRP A 34 -9.675 -6.493 -13.970 1.00 64.04 C ATOM 382 CG TRP A 34 -9.758 -7.987 -14.054 1.00 75.12 C ATOM 383 CD1 TRP A 34 -10.731 -8.785 -13.521 1.00 42.54 C ATOM 384 CD2 TRP A 34 -8.833 -8.862 -14.708 1.00 23.12 C ATOM 385 NE1 TRP A 34 -10.465 -10.103 -13.805 1.00 12.35 N ATOM 386 CE2 TRP A 34 -9.307 -10.177 -14.532 1.00 0.20 C ATOM 387 CE3 TRP A 34 -7.651 -8.663 -15.426 1.00 62.02 C ATOM 388 CZ2 TRP A 34 -8.639 -11.284 -15.048 1.00 24.14 C ATOM 389 CZ3 TRP A 34 -6.988 -9.763 -15.937 1.00 55.00 C ATOM 390 CH2 TRP A 34 -7.484 -11.060 -15.747 1.00 2.14 C ATOM 0 H TRP A 34 -9.668 -6.740 -11.399 1.00 3.32 H new ATOM 0 HA TRP A 34 -7.604 -6.274 -13.442 1.00 45.52 H new ATOM 0 HB2 TRP A 34 -10.635 -6.101 -13.633 1.00 64.04 H new ATOM 0 HB3 TRP A 34 -9.499 -6.089 -14.967 1.00 64.04 H new ATOM 0 HD1 TRP A 34 -11.583 -8.432 -12.959 1.00 42.54 H new ATOM 0 HE1 TRP A 34 -11.038 -10.898 -13.520 1.00 12.35 H new ATOM 0 HE3 TRP A 34 -7.262 -7.667 -15.579 1.00 62.02 H new ATOM 0 HZ2 TRP A 34 -9.019 -12.284 -14.902 1.00 24.14 H new ATOM 0 HZ3 TRP A 34 -6.072 -9.621 -16.492 1.00 55.00 H new ATOM 0 HH2 TRP A 34 -6.944 -11.899 -16.160 1.00 2.14 H new ATOM 401 N GLU A 35 -9.106 -4.002 -11.759 1.00 64.23 N ATOM 402 CA GLU A 35 -9.215 -2.568 -11.518 1.00 75.25 C ATOM 403 C GLU A 35 -8.123 -2.091 -10.565 1.00 73.43 C ATOM 404 O GLU A 35 -7.634 -2.854 -9.731 1.00 53.24 O ATOM 405 CB GLU A 35 -10.593 -2.229 -10.944 1.00 64.12 C ATOM 406 CG GLU A 35 -10.956 -3.042 -9.713 1.00 61.53 C ATOM 407 CD GLU A 35 -11.752 -4.288 -10.051 1.00 54.21 C ATOM 408 OE1 GLU A 35 -11.854 -4.621 -11.250 1.00 42.33 O ATOM 409 OE2 GLU A 35 -12.274 -4.930 -9.115 1.00 52.53 O ATOM 0 H GLU A 35 -9.417 -4.585 -10.982 1.00 64.23 H new ATOM 0 HA GLU A 35 -9.090 -2.055 -12.471 1.00 75.25 H new ATOM 0 HB2 GLU A 35 -10.621 -1.169 -10.690 1.00 64.12 H new ATOM 0 HB3 GLU A 35 -11.348 -2.393 -11.713 1.00 64.12 H new ATOM 0 HG2 GLU A 35 -10.044 -3.329 -9.190 1.00 61.53 H new ATOM 0 HG3 GLU A 35 -11.534 -2.420 -9.029 1.00 61.53 H new ATOM 416 N LYS A 36 -7.745 -0.824 -10.695 1.00 64.54 N ATOM 417 CA LYS A 36 -6.711 -0.243 -9.847 1.00 31.32 C ATOM 418 C LYS A 36 -7.013 -0.493 -8.373 1.00 32.52 C ATOM 419 O LYS A 36 -8.153 -0.747 -7.982 1.00 61.13 O ATOM 420 CB LYS A 36 -6.595 1.260 -10.107 1.00 0.45 C ATOM 421 CG LYS A 36 -5.365 1.646 -10.911 1.00 35.51 C ATOM 422 CD LYS A 36 -4.652 2.840 -10.301 1.00 3.11 C ATOM 423 CE LYS A 36 -3.810 3.574 -11.334 1.00 32.21 C ATOM 424 NZ LYS A 36 -3.388 4.918 -10.852 1.00 52.20 N ATOM 0 H LYS A 36 -8.140 -0.179 -11.380 1.00 64.54 H new ATOM 0 HA LYS A 36 -5.763 -0.722 -10.092 1.00 31.32 H new ATOM 0 HB2 LYS A 36 -7.486 1.598 -10.637 1.00 0.45 H new ATOM 0 HB3 LYS A 36 -6.574 1.785 -9.152 1.00 0.45 H new ATOM 0 HG2 LYS A 36 -4.681 0.799 -10.960 1.00 35.51 H new ATOM 0 HG3 LYS A 36 -5.657 1.880 -11.935 1.00 35.51 H new ATOM 0 HD2 LYS A 36 -5.386 3.525 -9.875 1.00 3.11 H new ATOM 0 HD3 LYS A 36 -4.015 2.505 -9.482 1.00 3.11 H new ATOM 0 HE2 LYS A 36 -2.928 2.980 -11.572 1.00 32.21 H new ATOM 0 HE3 LYS A 36 -4.380 3.682 -12.257 1.00 32.21 H new ATOM 0 HZ1 LYS A 36 -2.817 5.386 -11.584 1.00 52.20 H new ATOM 0 HZ2 LYS A 36 -4.230 5.494 -10.649 1.00 52.20 H new ATOM 0 HZ3 LYS A 36 -2.823 4.814 -9.985 1.00 52.20 H new ATOM 438 N PRO A 37 -5.970 -0.420 -7.533 1.00 42.51 N ATOM 439 CA PRO A 37 -6.100 -0.633 -6.089 1.00 5.14 C ATOM 440 C PRO A 37 -6.858 0.497 -5.401 1.00 51.45 C ATOM 441 O PRO A 37 -7.276 0.368 -4.251 1.00 24.34 O ATOM 442 CB PRO A 37 -4.648 -0.674 -5.604 1.00 70.55 C ATOM 443 CG PRO A 37 -3.889 0.112 -6.616 1.00 45.32 C ATOM 444 CD PRO A 37 -4.583 -0.121 -7.929 1.00 73.42 C ATOM 0 HA PRO A 37 -6.667 -1.536 -5.861 1.00 5.14 H new ATOM 0 HB2 PRO A 37 -4.550 -0.238 -4.610 1.00 70.55 H new ATOM 0 HB3 PRO A 37 -4.280 -1.698 -5.541 1.00 70.55 H new ATOM 0 HG2 PRO A 37 -3.882 1.172 -6.361 1.00 45.32 H new ATOM 0 HG3 PRO A 37 -2.849 -0.212 -6.662 1.00 45.32 H new ATOM 0 HD2 PRO A 37 -4.529 0.757 -8.573 1.00 73.42 H new ATOM 0 HD3 PRO A 37 -4.135 -0.948 -8.479 1.00 73.42 H new ATOM 452 N ASP A 38 -7.033 1.605 -6.114 1.00 73.20 N ATOM 453 CA ASP A 38 -7.743 2.758 -5.573 1.00 35.21 C ATOM 454 C ASP A 38 -9.110 2.913 -6.233 1.00 41.31 C ATOM 455 O ASP A 38 -9.506 4.016 -6.611 1.00 0.11 O ATOM 456 CB ASP A 38 -6.919 4.031 -5.772 1.00 73.20 C ATOM 457 CG ASP A 38 -6.369 4.150 -7.180 1.00 14.22 C ATOM 458 OD1 ASP A 38 -7.177 4.178 -8.132 1.00 40.42 O ATOM 459 OD2 ASP A 38 -5.132 4.216 -7.329 1.00 45.41 O ATOM 0 H ASP A 38 -6.693 1.729 -7.068 1.00 73.20 H new ATOM 0 HA ASP A 38 -7.891 2.594 -4.506 1.00 35.21 H new ATOM 0 HB2 ASP A 38 -7.539 4.900 -5.553 1.00 73.20 H new ATOM 0 HB3 ASP A 38 -6.093 4.041 -5.060 1.00 73.20 H new ATOM 464 N ASP A 39 -9.825 1.802 -6.370 1.00 10.14 N ATOM 465 CA ASP A 39 -11.147 1.815 -6.984 1.00 74.43 C ATOM 466 C ASP A 39 -12.187 2.388 -6.026 1.00 63.11 C ATOM 467 O ASP A 39 -12.244 2.007 -4.856 1.00 62.51 O ATOM 468 CB ASP A 39 -11.550 0.401 -7.407 1.00 31.10 C ATOM 469 CG ASP A 39 -12.571 0.400 -8.528 1.00 44.41 C ATOM 470 OD1 ASP A 39 -13.769 0.604 -8.240 1.00 61.13 O ATOM 471 OD2 ASP A 39 -12.171 0.198 -9.693 1.00 61.55 O ATOM 0 H ASP A 39 -9.511 0.881 -6.064 1.00 10.14 H new ATOM 0 HA ASP A 39 -11.103 2.452 -7.867 1.00 74.43 H new ATOM 0 HB2 ASP A 39 -10.663 -0.146 -7.727 1.00 31.10 H new ATOM 0 HB3 ASP A 39 -11.959 -0.130 -6.547 1.00 31.10 H new TER 476 ASP A 39