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= -0.975 K(o=-0.82,f=-6.3!) USER MOD Set 1.2: A 29 THR OG1 : rot -80:sc= 0.15 USER MOD Single : A 11 SER OG : rot 180:sc=-0.00971 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.218 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 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.226 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0.125 (180deg=-0.0127) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 0.674 -0.349 -1.425 1.00 1.51 N ATOM 2 CA GLY A 10 1.985 -0.398 -0.804 1.00 61.15 C ATOM 3 C GLY A 10 2.762 -1.641 -1.190 1.00 44.12 C ATOM 4 O GLY A 10 3.990 -1.664 -1.106 1.00 23.41 O ATOM 0 HA2 GLY A 10 2.553 0.486 -1.092 1.00 61.15 H new ATOM 0 HA3 GLY A 10 1.872 -0.366 0.280 1.00 61.15 H new ATOM 8 N SER A 11 2.046 -2.678 -1.613 1.00 41.43 N ATOM 9 CA SER A 11 2.676 -3.932 -2.008 1.00 42.11 C ATOM 10 C SER A 11 1.944 -4.559 -3.191 1.00 1.03 C ATOM 11 O SER A 11 1.976 -5.775 -3.380 1.00 53.11 O ATOM 12 CB SER A 11 2.698 -4.909 -0.831 1.00 10.10 C ATOM 13 OG SER A 11 2.568 -4.224 0.403 1.00 54.03 O ATOM 0 H SER A 11 1.029 -2.674 -1.691 1.00 41.43 H new ATOM 0 HA SER A 11 3.701 -3.716 -2.311 1.00 42.11 H new ATOM 0 HB2 SER A 11 1.887 -5.630 -0.938 1.00 10.10 H new ATOM 0 HB3 SER A 11 3.630 -5.474 -0.841 1.00 10.10 H new ATOM 0 HG SER A 11 2.583 -4.871 1.139 1.00 54.03 H new ATOM 19 N TRP A 12 1.286 -3.720 -3.982 1.00 73.44 N ATOM 20 CA TRP A 12 0.545 -4.192 -5.147 1.00 51.41 C ATOM 21 C TRP A 12 1.411 -4.140 -6.401 1.00 24.34 C ATOM 22 O TRP A 12 1.874 -3.073 -6.806 1.00 35.04 O ATOM 23 CB TRP A 12 -0.717 -3.351 -5.349 1.00 45.54 C ATOM 24 CG TRP A 12 -1.694 -3.464 -4.219 1.00 3.14 C ATOM 25 CD1 TRP A 12 -1.543 -2.974 -2.953 1.00 1.41 C ATOM 26 CD2 TRP A 12 -2.971 -4.110 -4.251 1.00 63.41 C ATOM 27 NE1 TRP A 12 -2.649 -3.276 -2.197 1.00 35.44 N ATOM 28 CE2 TRP A 12 -3.540 -3.973 -2.970 1.00 52.41 C ATOM 29 CE3 TRP A 12 -3.689 -4.790 -5.238 1.00 35.31 C ATOM 30 CZ2 TRP A 12 -4.793 -4.491 -2.653 1.00 22.01 C ATOM 31 CZ3 TRP A 12 -4.932 -5.305 -4.921 1.00 54.45 C ATOM 32 CH2 TRP A 12 -5.474 -5.152 -3.638 1.00 74.23 C ATOM 0 H TRP A 12 1.250 -2.711 -3.839 1.00 73.44 H new ATOM 0 HA TRP A 12 0.258 -5.228 -4.969 1.00 51.41 H new ATOM 0 HB2 TRP A 12 -0.433 -2.306 -5.471 1.00 45.54 H new ATOM 0 HB3 TRP A 12 -1.205 -3.658 -6.274 1.00 45.54 H new ATOM 0 HD1 TRP A 12 -0.681 -2.429 -2.599 1.00 1.41 H new ATOM 0 HE1 TRP A 12 -2.785 -3.022 -1.218 1.00 35.44 H new ATOM 0 HE3 TRP A 12 -3.280 -4.911 -6.230 1.00 35.31 H new ATOM 0 HZ2 TRP A 12 -5.212 -4.375 -1.664 1.00 22.01 H new ATOM 0 HZ3 TRP A 12 -5.495 -5.834 -5.675 1.00 54.45 H new ATOM 0 HH2 TRP A 12 -6.449 -5.564 -3.423 1.00 74.23 H new ATOM 43 N THR A 13 1.629 -5.300 -7.013 1.00 33.43 N ATOM 44 CA THR A 13 2.441 -5.387 -8.220 1.00 34.31 C ATOM 45 C THR A 13 1.573 -5.328 -9.472 1.00 33.23 C ATOM 46 O THR A 13 0.500 -5.930 -9.523 1.00 4.42 O ATOM 47 CB THR A 13 3.272 -6.684 -8.246 1.00 14.11 C ATOM 48 OG1 THR A 13 2.404 -7.820 -8.326 1.00 21.34 O ATOM 49 CG2 THR A 13 4.145 -6.792 -7.005 1.00 34.12 C ATOM 0 H THR A 13 1.254 -6.193 -6.692 1.00 33.43 H new ATOM 0 HA THR A 13 3.116 -4.532 -8.209 1.00 34.31 H new ATOM 0 HB THR A 13 3.918 -6.659 -9.124 1.00 14.11 H new ATOM 0 HG1 THR A 13 2.940 -8.640 -8.344 1.00 21.34 H new ATOM 0 HG21 THR A 13 4.722 -7.716 -7.046 1.00 34.12 H new ATOM 0 HG22 THR A 13 4.824 -5.941 -6.963 1.00 34.12 H new ATOM 0 HG23 THR A 13 3.514 -6.797 -6.116 1.00 34.12 H new ATOM 57 N GLU A 14 2.044 -4.600 -10.479 1.00 71.33 N ATOM 58 CA GLU A 14 1.309 -4.464 -11.731 1.00 50.33 C ATOM 59 C GLU A 14 1.809 -5.466 -12.768 1.00 2.41 C ATOM 60 O GLU A 14 2.915 -5.333 -13.293 1.00 2.20 O ATOM 61 CB GLU A 14 1.444 -3.040 -12.275 1.00 44.12 C ATOM 62 CG GLU A 14 0.172 -2.509 -12.914 1.00 10.34 C ATOM 63 CD GLU A 14 0.445 -1.658 -14.139 1.00 2.13 C ATOM 64 OE1 GLU A 14 1.010 -2.191 -15.117 1.00 21.34 O ATOM 65 OE2 GLU A 14 0.095 -0.460 -14.120 1.00 12.42 O ATOM 0 H GLU A 14 2.930 -4.096 -10.453 1.00 71.33 H new ATOM 0 HA GLU A 14 0.258 -4.671 -11.530 1.00 50.33 H new ATOM 0 HB2 GLU A 14 1.737 -2.376 -11.462 1.00 44.12 H new ATOM 0 HB3 GLU A 14 2.248 -3.016 -13.011 1.00 44.12 H new ATOM 0 HG2 GLU A 14 -0.467 -3.347 -13.193 1.00 10.34 H new ATOM 0 HG3 GLU A 14 -0.379 -1.919 -12.182 1.00 10.34 H new ATOM 72 N HIS A 15 0.987 -6.469 -13.057 1.00 71.15 N ATOM 73 CA HIS A 15 1.345 -7.494 -14.031 1.00 70.32 C ATOM 74 C HIS A 15 0.219 -7.703 -15.039 1.00 33.40 C ATOM 75 O HIS A 15 -0.933 -7.923 -14.663 1.00 1.33 O ATOM 76 CB HIS A 15 1.662 -8.812 -13.323 1.00 5.40 C ATOM 77 CG HIS A 15 3.124 -9.137 -13.291 1.00 30.31 C ATOM 78 ND1 HIS A 15 3.683 -10.163 -14.024 1.00 12.11 N ATOM 79 CD2 HIS A 15 4.144 -8.565 -12.609 1.00 52.14 C ATOM 80 CE1 HIS A 15 4.983 -10.208 -13.793 1.00 72.43 C ATOM 81 NE2 HIS A 15 5.288 -9.249 -12.939 1.00 2.23 N ATOM 0 H HIS A 15 0.069 -6.594 -12.631 1.00 71.15 H new ATOM 0 HA HIS A 15 2.231 -7.156 -14.568 1.00 70.32 H new ATOM 0 HB2 HIS A 15 1.286 -8.766 -12.301 1.00 5.40 H new ATOM 0 HB3 HIS A 15 1.129 -9.621 -13.823 1.00 5.40 H new ATOM 0 HD2 HIS A 15 4.071 -7.727 -11.932 1.00 52.14 H new ATOM 0 HE1 HIS A 15 5.678 -10.910 -14.229 1.00 72.43 H new ATOM 0 HE2 HIS A 15 6.222 -9.048 -12.582 1.00 2.23 H new ATOM 89 N LYS A 16 0.558 -7.633 -16.322 1.00 25.44 N ATOM 90 CA LYS A 16 -0.423 -7.815 -17.385 1.00 22.34 C ATOM 91 C LYS A 16 -0.376 -9.239 -17.930 1.00 53.02 C ATOM 92 O LYS A 16 0.699 -9.807 -18.117 1.00 25.53 O ATOM 93 CB LYS A 16 -0.171 -6.816 -18.516 1.00 11.22 C ATOM 94 CG LYS A 16 1.272 -6.782 -18.987 1.00 43.05 C ATOM 95 CD LYS A 16 1.443 -5.875 -20.195 1.00 4.05 C ATOM 96 CE LYS A 16 0.997 -6.562 -21.476 1.00 21.31 C ATOM 97 NZ LYS A 16 1.421 -5.807 -22.687 1.00 42.11 N ATOM 0 H LYS A 16 1.506 -7.451 -16.651 1.00 25.44 H new ATOM 0 HA LYS A 16 -1.413 -7.637 -16.966 1.00 22.34 H new ATOM 0 HB2 LYS A 16 -0.814 -7.066 -19.360 1.00 11.22 H new ATOM 0 HB3 LYS A 16 -0.458 -5.820 -18.180 1.00 11.22 H new ATOM 0 HG2 LYS A 16 1.912 -6.434 -18.176 1.00 43.05 H new ATOM 0 HG3 LYS A 16 1.597 -7.791 -19.240 1.00 43.05 H new ATOM 0 HD2 LYS A 16 0.865 -4.962 -20.050 1.00 4.05 H new ATOM 0 HD3 LYS A 16 2.488 -5.580 -20.284 1.00 4.05 H new ATOM 0 HE2 LYS A 16 1.413 -7.569 -21.512 1.00 21.31 H new ATOM 0 HE3 LYS A 16 -0.088 -6.665 -21.474 1.00 21.31 H new ATOM 0 HZ1 LYS A 16 1.098 -6.308 -23.539 1.00 42.11 H new ATOM 0 HZ2 LYS A 16 1.004 -4.855 -22.666 1.00 42.11 H new ATOM 0 HZ3 LYS A 16 2.458 -5.730 -22.703 1.00 42.11 H new ATOM 111 N SER A 17 -1.550 -9.809 -18.185 1.00 42.25 N ATOM 112 CA SER A 17 -1.642 -11.167 -18.708 1.00 35.12 C ATOM 113 C SER A 17 -0.989 -11.266 -20.083 1.00 72.00 C ATOM 114 O SER A 17 -0.750 -10.265 -20.758 1.00 50.25 O ATOM 115 CB SER A 17 -3.106 -11.604 -18.793 1.00 60.52 C ATOM 116 OG SER A 17 -3.411 -12.118 -20.078 1.00 43.34 O ATOM 0 H SER A 17 -2.450 -9.352 -18.038 1.00 42.25 H new ATOM 0 HA SER A 17 -1.111 -11.830 -18.025 1.00 35.12 H new ATOM 0 HB2 SER A 17 -3.307 -12.363 -18.037 1.00 60.52 H new ATOM 0 HB3 SER A 17 -3.755 -10.756 -18.573 1.00 60.52 H new ATOM 0 HG SER A 17 -4.352 -12.392 -20.106 1.00 43.34 H new ATOM 122 N PRO A 18 -0.693 -12.503 -20.509 1.00 11.02 N ATOM 123 CA PRO A 18 -0.064 -12.764 -21.807 1.00 0.11 C ATOM 124 C PRO A 18 -1.004 -12.481 -22.974 1.00 20.52 C ATOM 125 O PRO A 18 -0.618 -12.601 -24.137 1.00 12.51 O ATOM 126 CB PRO A 18 0.276 -14.255 -21.743 1.00 20.01 C ATOM 127 CG PRO A 18 -0.697 -14.824 -20.769 1.00 74.12 C ATOM 128 CD PRO A 18 -0.950 -13.742 -19.756 1.00 31.21 C ATOM 0 HA PRO A 18 0.801 -12.123 -21.977 1.00 0.11 H new ATOM 0 HB2 PRO A 18 0.178 -14.726 -22.721 1.00 20.01 H new ATOM 0 HB3 PRO A 18 1.303 -14.413 -21.415 1.00 20.01 H new ATOM 0 HG2 PRO A 18 -1.622 -15.116 -21.267 1.00 74.12 H new ATOM 0 HG3 PRO A 18 -0.295 -15.718 -20.293 1.00 74.12 H new ATOM 0 HD2 PRO A 18 -1.971 -13.777 -19.377 1.00 31.21 H new ATOM 0 HD3 PRO A 18 -0.287 -13.834 -18.896 1.00 31.21 H new ATOM 136 N ASP A 19 -2.238 -12.107 -22.656 1.00 11.31 N ATOM 137 CA ASP A 19 -3.233 -11.806 -23.679 1.00 12.44 C ATOM 138 C ASP A 19 -3.423 -10.299 -23.825 1.00 62.13 C ATOM 139 O ASP A 19 -4.157 -9.838 -24.698 1.00 40.30 O ATOM 140 CB ASP A 19 -4.567 -12.469 -23.333 1.00 54.13 C ATOM 141 CG ASP A 19 -5.557 -12.411 -24.481 1.00 24.53 C ATOM 142 OD1 ASP A 19 -5.111 -12.316 -25.643 1.00 51.12 O ATOM 143 OD2 ASP A 19 -6.776 -12.461 -24.216 1.00 73.22 O ATOM 0 H ASP A 19 -2.574 -12.005 -21.698 1.00 11.31 H new ATOM 0 HA ASP A 19 -2.874 -12.203 -24.629 1.00 12.44 H new ATOM 0 HB2 ASP A 19 -4.392 -13.510 -23.060 1.00 54.13 H new ATOM 0 HB3 ASP A 19 -4.998 -11.978 -22.460 1.00 54.13 H new ATOM 148 N GLY A 20 -2.756 -9.537 -22.964 1.00 1.13 N ATOM 149 CA GLY A 20 -2.865 -8.091 -23.014 1.00 15.44 C ATOM 150 C GLY A 20 -3.896 -7.553 -22.040 1.00 61.43 C ATOM 151 O GLY A 20 -4.793 -6.805 -22.427 1.00 14.43 O ATOM 0 H GLY A 20 -2.142 -9.895 -22.233 1.00 1.13 H new ATOM 0 HA2 GLY A 20 -1.894 -7.649 -22.792 1.00 15.44 H new ATOM 0 HA3 GLY A 20 -3.131 -7.784 -24.026 1.00 15.44 H new ATOM 155 N ARG A 21 -3.768 -7.937 -20.774 1.00 74.33 N ATOM 156 CA ARG A 21 -4.698 -7.491 -19.743 1.00 60.45 C ATOM 157 C ARG A 21 -3.951 -7.090 -18.475 1.00 32.33 C ATOM 158 O ARG A 21 -3.565 -7.941 -17.672 1.00 74.33 O ATOM 159 CB ARG A 21 -5.708 -8.595 -19.426 1.00 35.21 C ATOM 160 CG ARG A 21 -6.925 -8.105 -18.657 1.00 43.24 C ATOM 161 CD ARG A 21 -7.809 -7.219 -19.521 1.00 34.22 C ATOM 162 NE ARG A 21 -8.330 -7.933 -20.684 1.00 23.12 N ATOM 163 CZ ARG A 21 -9.321 -7.479 -21.442 1.00 15.12 C ATOM 164 NH1 ARG A 21 -9.897 -6.318 -21.161 1.00 2.12 N ATOM 165 NH2 ARG A 21 -9.739 -8.186 -22.484 1.00 33.22 N ATOM 0 H ARG A 21 -3.030 -8.556 -20.438 1.00 74.33 H new ATOM 0 HA ARG A 21 -5.231 -6.619 -20.121 1.00 60.45 H new ATOM 0 HB2 ARG A 21 -6.038 -9.052 -20.359 1.00 35.21 H new ATOM 0 HB3 ARG A 21 -5.212 -9.374 -18.847 1.00 35.21 H new ATOM 0 HG2 ARG A 21 -7.501 -8.960 -18.302 1.00 43.24 H new ATOM 0 HG3 ARG A 21 -6.601 -7.550 -17.776 1.00 43.24 H new ATOM 0 HD2 ARG A 21 -8.640 -6.844 -18.924 1.00 34.22 H new ATOM 0 HD3 ARG A 21 -7.238 -6.352 -19.854 1.00 34.22 H new ATOM 0 HE ARG A 21 -7.909 -8.830 -20.927 1.00 23.12 H new ATOM 0 HH11 ARG A 21 -9.579 -5.771 -20.361 1.00 2.12 H new ATOM 0 HH12 ARG A 21 -10.658 -5.972 -21.745 1.00 2.12 H new ATOM 0 HH21 ARG A 21 -9.299 -9.080 -22.704 1.00 33.22 H new ATOM 0 HH22 ARG A 21 -10.500 -7.836 -23.065 1.00 33.22 H new ATOM 179 N THR A 22 -3.750 -5.788 -18.299 1.00 43.13 N ATOM 180 CA THR A 22 -3.048 -5.274 -17.130 1.00 10.20 C ATOM 181 C THR A 22 -3.857 -5.504 -15.858 1.00 44.13 C ATOM 182 O THR A 22 -4.894 -4.875 -15.649 1.00 34.53 O ATOM 183 CB THR A 22 -2.750 -3.769 -17.270 1.00 53.01 C ATOM 184 OG1 THR A 22 -2.278 -3.484 -18.591 1.00 64.14 O ATOM 185 CG2 THR A 22 -1.714 -3.325 -16.249 1.00 11.13 C ATOM 0 H THR A 22 -4.064 -5.070 -18.952 1.00 43.13 H new ATOM 0 HA THR A 22 -2.106 -5.818 -17.062 1.00 10.20 H new ATOM 0 HB THR A 22 -3.674 -3.220 -17.088 1.00 53.01 H new ATOM 0 HG1 THR A 22 -2.093 -2.525 -18.672 1.00 64.14 H new ATOM 0 HG21 THR A 22 -1.520 -2.259 -16.367 1.00 11.13 H new ATOM 0 HG22 THR A 22 -2.089 -3.516 -15.244 1.00 11.13 H new ATOM 0 HG23 THR A 22 -0.789 -3.881 -16.403 1.00 11.13 H new ATOM 193 N TYR A 23 -3.375 -6.407 -15.012 1.00 62.41 N ATOM 194 CA TYR A 23 -4.054 -6.722 -13.761 1.00 14.51 C ATOM 195 C TYR A 23 -3.137 -6.477 -12.566 1.00 54.35 C ATOM 196 O TYR A 23 -1.918 -6.610 -12.668 1.00 45.33 O ATOM 197 CB TYR A 23 -4.528 -8.176 -13.765 1.00 11.13 C ATOM 198 CG TYR A 23 -3.401 -9.179 -13.864 1.00 35.54 C ATOM 199 CD1 TYR A 23 -2.644 -9.515 -12.749 1.00 22.24 C ATOM 200 CD2 TYR A 23 -3.096 -9.793 -15.072 1.00 45.34 C ATOM 201 CE1 TYR A 23 -1.613 -10.431 -12.835 1.00 11.13 C ATOM 202 CE2 TYR A 23 -2.068 -10.711 -15.168 1.00 5.35 C ATOM 203 CZ TYR A 23 -1.329 -11.026 -14.046 1.00 60.11 C ATOM 204 OH TYR A 23 -0.304 -11.940 -14.136 1.00 10.13 O ATOM 0 H TYR A 23 -2.516 -6.934 -15.170 1.00 62.41 H new ATOM 0 HA TYR A 23 -4.919 -6.065 -13.672 1.00 14.51 H new ATOM 0 HB2 TYR A 23 -5.095 -8.367 -12.854 1.00 11.13 H new ATOM 0 HB3 TYR A 23 -5.210 -8.325 -14.602 1.00 11.13 H new ATOM 0 HD1 TYR A 23 -2.865 -9.052 -11.798 1.00 22.24 H new ATOM 0 HD2 TYR A 23 -3.673 -9.548 -15.952 1.00 45.34 H new ATOM 0 HE1 TYR A 23 -1.033 -10.679 -11.959 1.00 11.13 H new ATOM 0 HE2 TYR A 23 -1.844 -11.179 -16.115 1.00 5.35 H new ATOM 0 HH TYR A 23 -0.236 -12.266 -15.058 1.00 10.13 H new ATOM 214 N TYR A 24 -3.734 -6.119 -11.435 1.00 2.11 N ATOM 215 CA TYR A 24 -2.972 -5.853 -10.220 1.00 72.42 C ATOM 216 C TYR A 24 -3.015 -7.052 -9.277 1.00 55.12 C ATOM 217 O TYR A 24 -4.016 -7.766 -9.208 1.00 12.24 O ATOM 218 CB TYR A 24 -3.518 -4.613 -9.512 1.00 15.24 C ATOM 219 CG TYR A 24 -3.576 -3.387 -10.395 1.00 3.11 C ATOM 220 CD1 TYR A 24 -4.613 -3.208 -11.302 1.00 61.32 C ATOM 221 CD2 TYR A 24 -2.593 -2.408 -10.323 1.00 4.10 C ATOM 222 CE1 TYR A 24 -4.669 -2.090 -12.112 1.00 31.32 C ATOM 223 CE2 TYR A 24 -2.641 -1.286 -11.128 1.00 35.15 C ATOM 224 CZ TYR A 24 -3.681 -1.132 -12.020 1.00 55.14 C ATOM 225 OH TYR A 24 -3.733 -0.016 -12.825 1.00 20.54 O ATOM 0 H TYR A 24 -4.743 -6.006 -11.334 1.00 2.11 H new ATOM 0 HA TYR A 24 -1.935 -5.674 -10.503 1.00 72.42 H new ATOM 0 HB2 TYR A 24 -4.519 -4.829 -9.139 1.00 15.24 H new ATOM 0 HB3 TYR A 24 -2.895 -4.396 -8.645 1.00 15.24 H new ATOM 0 HD1 TYR A 24 -5.389 -3.956 -11.375 1.00 61.32 H new ATOM 0 HD2 TYR A 24 -1.777 -2.526 -9.626 1.00 4.10 H new ATOM 0 HE1 TYR A 24 -5.481 -1.967 -12.813 1.00 31.32 H new ATOM 0 HE2 TYR A 24 -1.869 -0.534 -11.059 1.00 35.15 H new ATOM 0 HH TYR A 24 -2.963 0.560 -12.635 1.00 20.54 H new ATOM 235 N TYR A 25 -1.923 -7.266 -8.553 1.00 1.33 N ATOM 236 CA TYR A 25 -1.834 -8.378 -7.614 1.00 64.24 C ATOM 237 C TYR A 25 -1.174 -7.939 -6.310 1.00 75.43 C ATOM 238 O TYR A 25 -0.029 -7.490 -6.301 1.00 54.13 O ATOM 239 CB TYR A 25 -1.045 -9.533 -8.234 1.00 31.21 C ATOM 240 CG TYR A 25 -0.837 -10.698 -7.293 1.00 32.14 C ATOM 241 CD1 TYR A 25 0.223 -10.710 -6.395 1.00 21.15 C ATOM 242 CD2 TYR A 25 -1.700 -11.787 -7.302 1.00 11.13 C ATOM 243 CE1 TYR A 25 0.417 -11.772 -5.533 1.00 65.40 C ATOM 244 CE2 TYR A 25 -1.514 -12.853 -6.443 1.00 13.21 C ATOM 245 CZ TYR A 25 -0.454 -12.841 -5.561 1.00 31.14 C ATOM 246 OH TYR A 25 -0.265 -13.902 -4.704 1.00 42.45 O ATOM 0 H TYR A 25 -1.086 -6.684 -8.598 1.00 1.33 H new ATOM 0 HA TYR A 25 -2.846 -8.715 -7.392 1.00 64.24 H new ATOM 0 HB2 TYR A 25 -1.569 -9.884 -9.123 1.00 31.21 H new ATOM 0 HB3 TYR A 25 -0.073 -9.164 -8.562 1.00 31.21 H new ATOM 0 HD1 TYR A 25 0.907 -9.875 -6.370 1.00 21.15 H new ATOM 0 HD2 TYR A 25 -2.530 -11.800 -7.992 1.00 11.13 H new ATOM 0 HE1 TYR A 25 1.246 -11.765 -4.841 1.00 65.40 H new ATOM 0 HE2 TYR A 25 -2.195 -13.691 -6.462 1.00 13.21 H new ATOM 0 HH TYR A 25 -0.966 -14.570 -4.851 1.00 42.45 H new ATOM 256 N ASN A 26 -1.907 -8.074 -5.210 1.00 35.32 N ATOM 257 CA ASN A 26 -1.395 -7.692 -3.899 1.00 34.32 C ATOM 258 C ASN A 26 -0.543 -8.808 -3.302 1.00 10.14 C ATOM 259 O ASN A 26 -0.997 -9.944 -3.160 1.00 10.25 O ATOM 260 CB ASN A 26 -2.552 -7.357 -2.954 1.00 64.44 C ATOM 261 CG ASN A 26 -2.074 -6.762 -1.644 1.00 21.10 C ATOM 262 OD1 ASN A 26 -2.482 -7.196 -0.567 1.00 34.02 O ATOM 263 ND2 ASN A 26 -1.204 -5.762 -1.731 1.00 31.33 N ATOM 0 H ASN A 26 -2.857 -8.445 -5.200 1.00 35.32 H new ATOM 0 HA ASN A 26 -0.769 -6.808 -4.024 1.00 34.32 H new ATOM 0 HB2 ASN A 26 -3.226 -6.655 -3.444 1.00 64.44 H new ATOM 0 HB3 ASN A 26 -3.126 -8.261 -2.751 1.00 64.44 H new ATOM 0 HD21 ASN A 26 -0.847 -5.322 -0.883 1.00 31.33 H new ATOM 0 HD22 ASN A 26 -0.893 -5.435 -2.646 1.00 31.33 H new ATOM 270 N THR A 27 0.696 -8.476 -2.952 1.00 61.12 N ATOM 271 CA THR A 27 1.613 -9.449 -2.371 1.00 13.31 C ATOM 272 C THR A 27 1.343 -9.637 -0.882 1.00 72.24 C ATOM 273 O THR A 27 1.876 -10.553 -0.257 1.00 71.34 O ATOM 274 CB THR A 27 3.080 -9.024 -2.565 1.00 44.51 C ATOM 275 OG1 THR A 27 3.402 -7.951 -1.672 1.00 60.23 O ATOM 276 CG2 THR A 27 3.332 -8.588 -4.001 1.00 0.33 C ATOM 0 H THR A 27 1.087 -7.540 -3.061 1.00 61.12 H new ATOM 0 HA THR A 27 1.444 -10.392 -2.891 1.00 13.31 H new ATOM 0 HB THR A 27 3.715 -9.882 -2.345 1.00 44.51 H new ATOM 0 HG1 THR A 27 4.337 -7.688 -1.801 1.00 60.23 H new ATOM 0 HG21 THR A 27 4.375 -8.292 -4.114 1.00 0.33 H new ATOM 0 HG22 THR A 27 3.114 -9.416 -4.676 1.00 0.33 H new ATOM 0 HG23 THR A 27 2.687 -7.743 -4.243 1.00 0.33 H new ATOM 284 N GLU A 28 0.511 -8.765 -0.321 1.00 45.32 N ATOM 285 CA GLU A 28 0.172 -8.837 1.095 1.00 12.50 C ATOM 286 C GLU A 28 -1.015 -9.769 1.323 1.00 4.33 C ATOM 287 O GLU A 28 -1.051 -10.520 2.299 1.00 42.14 O ATOM 288 CB GLU A 28 -0.150 -7.442 1.637 1.00 63.05 C ATOM 289 CG GLU A 28 0.204 -7.262 3.103 1.00 33.23 C ATOM 290 CD GLU A 28 -0.341 -5.970 3.681 1.00 73.34 C ATOM 291 OE1 GLU A 28 -1.579 -5.838 3.776 1.00 32.21 O ATOM 292 OE2 GLU A 28 0.471 -5.091 4.037 1.00 22.42 O ATOM 0 H GLU A 28 0.060 -8.001 -0.825 1.00 45.32 H new ATOM 0 HA GLU A 28 1.034 -9.236 1.629 1.00 12.50 H new ATOM 0 HB2 GLU A 28 0.388 -6.699 1.048 1.00 63.05 H new ATOM 0 HB3 GLU A 28 -1.214 -7.246 1.502 1.00 63.05 H new ATOM 0 HG2 GLU A 28 -0.187 -8.104 3.673 1.00 33.23 H new ATOM 0 HG3 GLU A 28 1.288 -7.277 3.216 1.00 33.23 H new ATOM 299 N THR A 29 -1.985 -9.715 0.417 1.00 55.44 N ATOM 300 CA THR A 29 -3.174 -10.551 0.519 1.00 72.52 C ATOM 301 C THR A 29 -3.146 -11.675 -0.511 1.00 50.34 C ATOM 302 O THR A 29 -4.035 -12.527 -0.541 1.00 45.53 O ATOM 303 CB THR A 29 -4.461 -9.726 0.327 1.00 65.15 C ATOM 304 OG1 THR A 29 -4.480 -9.148 -0.983 1.00 53.33 O ATOM 305 CG2 THR A 29 -4.560 -8.627 1.373 1.00 3.14 C ATOM 0 H THR A 29 -1.971 -9.100 -0.397 1.00 55.44 H new ATOM 0 HA THR A 29 -3.173 -10.980 1.521 1.00 72.52 H new ATOM 0 HB THR A 29 -5.315 -10.393 0.442 1.00 65.15 H new ATOM 0 HG1 THR A 29 -3.920 -8.344 -0.994 1.00 53.33 H new ATOM 0 HG21 THR A 29 -5.477 -8.058 1.217 1.00 3.14 H new ATOM 0 HG22 THR A 29 -4.574 -9.072 2.368 1.00 3.14 H new ATOM 0 HG23 THR A 29 -3.701 -7.962 1.285 1.00 3.14 H new ATOM 313 N LYS A 30 -2.120 -11.672 -1.355 1.00 44.31 N ATOM 314 CA LYS A 30 -1.974 -12.692 -2.387 1.00 5.23 C ATOM 315 C LYS A 30 -3.210 -12.745 -3.278 1.00 50.02 C ATOM 316 O LYS A 30 -3.605 -13.814 -3.742 1.00 52.05 O ATOM 317 CB LYS A 30 -1.733 -14.062 -1.748 1.00 41.50 C ATOM 318 CG LYS A 30 -0.471 -14.126 -0.905 1.00 71.41 C ATOM 319 CD LYS A 30 0.770 -14.273 -1.769 1.00 50.04 C ATOM 320 CE LYS A 30 1.977 -14.692 -0.945 1.00 4.13 C ATOM 321 NZ LYS A 30 2.275 -13.715 0.139 1.00 34.03 N ATOM 0 H LYS A 30 -1.376 -10.974 -1.345 1.00 44.31 H new ATOM 0 HA LYS A 30 -1.115 -12.429 -3.004 1.00 5.23 H new ATOM 0 HB2 LYS A 30 -2.590 -14.319 -1.125 1.00 41.50 H new ATOM 0 HB3 LYS A 30 -1.674 -14.815 -2.534 1.00 41.50 H new ATOM 0 HG2 LYS A 30 -0.390 -13.222 -0.301 1.00 71.41 H new ATOM 0 HG3 LYS A 30 -0.536 -14.967 -0.214 1.00 71.41 H new ATOM 0 HD2 LYS A 30 0.586 -15.012 -2.549 1.00 50.04 H new ATOM 0 HD3 LYS A 30 0.980 -13.328 -2.269 1.00 50.04 H new ATOM 0 HE2 LYS A 30 1.796 -15.674 -0.509 1.00 4.13 H new ATOM 0 HE3 LYS A 30 2.846 -14.788 -1.596 1.00 4.13 H new ATOM 0 HZ1 LYS A 30 3.278 -13.787 0.406 1.00 34.03 H new ATOM 0 HZ2 LYS A 30 2.075 -12.751 -0.197 1.00 34.03 H new ATOM 0 HZ3 LYS A 30 1.681 -13.923 0.967 1.00 34.03 H new ATOM 335 N GLN A 31 -3.815 -11.585 -3.514 1.00 4.02 N ATOM 336 CA GLN A 31 -5.006 -11.501 -4.351 1.00 4.13 C ATOM 337 C GLN A 31 -4.699 -10.789 -5.664 1.00 63.43 C ATOM 338 O GLN A 31 -3.646 -10.169 -5.815 1.00 30.44 O ATOM 339 CB GLN A 31 -6.125 -10.768 -3.609 1.00 41.23 C ATOM 340 CG GLN A 31 -6.626 -11.507 -2.379 1.00 70.43 C ATOM 341 CD GLN A 31 -8.095 -11.255 -2.105 1.00 14.11 C ATOM 342 OE1 GLN A 31 -8.450 -10.369 -1.327 1.00 12.03 O ATOM 343 NE2 GLN A 31 -8.960 -12.034 -2.744 1.00 62.14 N ATOM 0 H GLN A 31 -3.500 -10.691 -3.137 1.00 4.02 H new ATOM 0 HA GLN A 31 -5.333 -12.516 -4.577 1.00 4.13 H new ATOM 0 HB2 GLN A 31 -5.767 -9.783 -3.310 1.00 41.23 H new ATOM 0 HB3 GLN A 31 -6.959 -10.610 -4.292 1.00 41.23 H new ATOM 0 HG2 GLN A 31 -6.463 -12.577 -2.511 1.00 70.43 H new ATOM 0 HG3 GLN A 31 -6.041 -11.200 -1.512 1.00 70.43 H new ATOM 0 HE21 GLN A 31 -8.622 -12.756 -3.380 1.00 62.14 H new ATOM 0 HE22 GLN A 31 -9.962 -11.910 -2.599 1.00 62.14 H new ATOM 352 N SER A 32 -5.625 -10.884 -6.613 1.00 41.31 N ATOM 353 CA SER A 32 -5.451 -10.252 -7.916 1.00 74.51 C ATOM 354 C SER A 32 -6.762 -9.641 -8.402 1.00 42.41 C ATOM 355 O SER A 32 -7.833 -10.226 -8.239 1.00 0.11 O ATOM 356 CB SER A 32 -4.942 -11.272 -8.937 1.00 31.24 C ATOM 357 OG SER A 32 -6.007 -11.791 -9.714 1.00 72.20 O ATOM 0 H SER A 32 -6.503 -11.392 -6.504 1.00 41.31 H new ATOM 0 HA SER A 32 -4.715 -9.455 -7.811 1.00 74.51 H new ATOM 0 HB2 SER A 32 -4.207 -10.802 -9.590 1.00 31.24 H new ATOM 0 HB3 SER A 32 -4.434 -12.086 -8.420 1.00 31.24 H new ATOM 0 HG SER A 32 -5.655 -12.439 -10.360 1.00 72.20 H new ATOM 363 N THR A 33 -6.669 -8.457 -9.001 1.00 21.21 N ATOM 364 CA THR A 33 -7.845 -7.764 -9.510 1.00 53.21 C ATOM 365 C THR A 33 -7.555 -7.102 -10.852 1.00 53.32 C ATOM 366 O THR A 33 -6.409 -7.056 -11.297 1.00 65.44 O ATOM 367 CB THR A 33 -8.340 -6.694 -8.519 1.00 3.43 C ATOM 368 OG1 THR A 33 -9.588 -6.152 -8.965 1.00 1.04 O ATOM 369 CG2 THR A 33 -7.318 -5.576 -8.375 1.00 51.55 C ATOM 0 H THR A 33 -5.791 -7.959 -9.145 1.00 21.21 H new ATOM 0 HA THR A 33 -8.623 -8.516 -9.639 1.00 53.21 H new ATOM 0 HB THR A 33 -8.477 -7.167 -7.547 1.00 3.43 H new ATOM 0 HG1 THR A 33 -9.896 -5.474 -8.328 1.00 1.04 H new ATOM 0 HG21 THR A 33 -7.689 -4.832 -7.670 1.00 51.55 H new ATOM 0 HG22 THR A 33 -6.378 -5.987 -8.007 1.00 51.55 H new ATOM 0 HG23 THR A 33 -7.153 -5.107 -9.345 1.00 51.55 H new ATOM 377 N TRP A 34 -8.600 -6.589 -11.491 1.00 73.15 N ATOM 378 CA TRP A 34 -8.457 -5.928 -12.784 1.00 24.13 C ATOM 379 C TRP A 34 -8.445 -4.412 -12.621 1.00 62.24 C ATOM 380 O TRP A 34 -7.992 -3.688 -13.508 1.00 32.44 O ATOM 381 CB TRP A 34 -9.591 -6.344 -13.721 1.00 71.24 C ATOM 382 CG TRP A 34 -9.735 -7.830 -13.856 1.00 54.15 C ATOM 383 CD1 TRP A 34 -10.728 -8.608 -13.333 1.00 54.21 C ATOM 384 CD2 TRP A 34 -8.857 -8.716 -14.559 1.00 52.21 C ATOM 385 NE1 TRP A 34 -10.520 -9.924 -13.668 1.00 73.10 N ATOM 386 CE2 TRP A 34 -9.380 -10.017 -14.421 1.00 5.33 C ATOM 387 CE3 TRP A 34 -7.682 -8.537 -15.293 1.00 42.35 C ATOM 388 CZ2 TRP A 34 -8.765 -11.130 -14.989 1.00 11.55 C ATOM 389 CZ3 TRP A 34 -7.073 -9.642 -15.856 1.00 70.32 C ATOM 390 CH2 TRP A 34 -7.615 -10.925 -15.702 1.00 75.11 C ATOM 0 H TRP A 34 -9.556 -6.618 -11.135 1.00 73.15 H new ATOM 0 HA TRP A 34 -7.506 -6.236 -13.219 1.00 24.13 H new ATOM 0 HB2 TRP A 34 -10.528 -5.927 -13.353 1.00 71.24 H new ATOM 0 HB3 TRP A 34 -9.416 -5.912 -14.706 1.00 71.24 H new ATOM 0 HD1 TRP A 34 -11.555 -8.242 -12.743 1.00 54.21 H new ATOM 0 HE1 TRP A 34 -11.118 -10.705 -13.399 1.00 73.10 H new ATOM 0 HE3 TRP A 34 -7.257 -7.552 -15.418 1.00 42.35 H new ATOM 0 HZ2 TRP A 34 -9.181 -12.120 -14.871 1.00 11.55 H new ATOM 0 HZ3 TRP A 34 -6.164 -9.515 -16.425 1.00 70.32 H new ATOM 0 HH2 TRP A 34 -7.115 -11.769 -16.155 1.00 75.11 H new ATOM 401 N GLU A 35 -8.945 -3.939 -11.484 1.00 43.01 N ATOM 402 CA GLU A 35 -8.991 -2.508 -11.208 1.00 12.12 C ATOM 403 C GLU A 35 -7.778 -2.072 -10.391 1.00 51.21 C ATOM 404 O GLU A 35 -7.158 -2.879 -9.698 1.00 74.24 O ATOM 405 CB GLU A 35 -10.278 -2.152 -10.460 1.00 41.12 C ATOM 406 CG GLU A 35 -11.543 -2.475 -11.237 1.00 62.44 C ATOM 407 CD GLU A 35 -12.788 -1.902 -10.590 1.00 12.22 C ATOM 408 OE1 GLU A 35 -12.888 -0.661 -10.494 1.00 10.44 O ATOM 409 OE2 GLU A 35 -13.662 -2.693 -10.179 1.00 73.31 O ATOM 0 H GLU A 35 -9.324 -4.525 -10.740 1.00 43.01 H new ATOM 0 HA GLU A 35 -8.974 -1.979 -12.161 1.00 12.12 H new ATOM 0 HB2 GLU A 35 -10.297 -2.689 -9.512 1.00 41.12 H new ATOM 0 HB3 GLU A 35 -10.268 -1.088 -10.224 1.00 41.12 H new ATOM 0 HG2 GLU A 35 -11.452 -2.084 -12.250 1.00 62.44 H new ATOM 0 HG3 GLU A 35 -11.647 -3.557 -11.321 1.00 62.44 H new ATOM 416 N LYS A 36 -7.444 -0.789 -10.478 1.00 52.31 N ATOM 417 CA LYS A 36 -6.306 -0.243 -9.748 1.00 14.51 C ATOM 418 C LYS A 36 -6.571 -0.247 -8.246 1.00 21.33 C ATOM 419 O LYS A 36 -7.715 -0.215 -7.792 1.00 52.05 O ATOM 420 CB LYS A 36 -6.008 1.182 -10.219 1.00 41.45 C ATOM 421 CG LYS A 36 -7.200 2.118 -10.120 1.00 51.30 C ATOM 422 CD LYS A 36 -7.252 3.082 -11.293 1.00 43.43 C ATOM 423 CE LYS A 36 -7.965 2.468 -12.488 1.00 50.52 C ATOM 424 NZ LYS A 36 -8.169 3.459 -13.581 1.00 51.03 N ATOM 0 H LYS A 36 -7.946 -0.107 -11.047 1.00 52.31 H new ATOM 0 HA LYS A 36 -5.441 -0.875 -9.949 1.00 14.51 H new ATOM 0 HB2 LYS A 36 -5.188 1.588 -9.626 1.00 41.45 H new ATOM 0 HB3 LYS A 36 -5.667 1.150 -11.254 1.00 41.45 H new ATOM 0 HG2 LYS A 36 -8.120 1.534 -10.087 1.00 51.30 H new ATOM 0 HG3 LYS A 36 -7.145 2.681 -9.188 1.00 51.30 H new ATOM 0 HD2 LYS A 36 -7.765 3.996 -10.992 1.00 43.43 H new ATOM 0 HD3 LYS A 36 -6.239 3.364 -11.578 1.00 43.43 H new ATOM 0 HE2 LYS A 36 -7.384 1.626 -12.865 1.00 50.52 H new ATOM 0 HE3 LYS A 36 -8.930 2.073 -12.171 1.00 50.52 H new ATOM 0 HZ1 LYS A 36 -8.658 3.002 -14.377 1.00 51.03 H new ATOM 0 HZ2 LYS A 36 -8.745 4.250 -13.229 1.00 51.03 H new ATOM 0 HZ3 LYS A 36 -7.247 3.818 -13.901 1.00 51.03 H new ATOM 438 N PRO A 37 -5.489 -0.287 -7.454 1.00 12.04 N ATOM 439 CA PRO A 37 -5.579 -0.295 -5.990 1.00 54.44 C ATOM 440 C PRO A 37 -6.060 1.041 -5.432 1.00 71.53 C ATOM 441 O PRO A 37 -6.512 1.120 -4.290 1.00 5.13 O ATOM 442 CB PRO A 37 -4.141 -0.572 -5.548 1.00 24.31 C ATOM 443 CG PRO A 37 -3.297 -0.084 -6.674 1.00 42.32 C ATOM 444 CD PRO A 37 -4.095 -0.327 -7.925 1.00 41.13 C ATOM 0 HA PRO A 37 -6.299 -1.030 -5.630 1.00 54.44 H new ATOM 0 HB2 PRO A 37 -3.904 -0.050 -4.621 1.00 24.31 H new ATOM 0 HB3 PRO A 37 -3.981 -1.635 -5.365 1.00 24.31 H new ATOM 0 HG2 PRO A 37 -3.066 0.975 -6.558 1.00 42.32 H new ATOM 0 HG3 PRO A 37 -2.346 -0.616 -6.708 1.00 42.32 H new ATOM 0 HD2 PRO A 37 -3.903 0.437 -8.678 1.00 41.13 H new ATOM 0 HD3 PRO A 37 -3.851 -1.288 -8.377 1.00 41.13 H new ATOM 452 N ASP A 38 -5.961 2.086 -6.245 1.00 43.42 N ATOM 453 CA ASP A 38 -6.387 3.419 -5.833 1.00 32.42 C ATOM 454 C ASP A 38 -7.909 3.518 -5.807 1.00 12.30 C ATOM 455 O ASP A 38 -8.480 4.250 -4.997 1.00 64.53 O ATOM 456 CB ASP A 38 -5.810 4.476 -6.775 1.00 13.51 C ATOM 457 CG ASP A 38 -4.368 4.195 -7.149 1.00 33.55 C ATOM 458 OD1 ASP A 38 -3.505 4.221 -6.246 1.00 72.21 O ATOM 459 OD2 ASP A 38 -4.103 3.947 -8.343 1.00 70.32 O ATOM 0 H ASP A 38 -5.589 2.037 -7.194 1.00 43.42 H new ATOM 0 HA ASP A 38 -6.012 3.599 -4.826 1.00 32.42 H new ATOM 0 HB2 ASP A 38 -6.415 4.520 -7.681 1.00 13.51 H new ATOM 0 HB3 ASP A 38 -5.875 5.455 -6.301 1.00 13.51 H new ATOM 464 N ASP A 39 -8.560 2.780 -6.698 1.00 74.55 N ATOM 465 CA ASP A 39 -10.017 2.784 -6.778 1.00 45.42 C ATOM 466 C ASP A 39 -10.628 2.037 -5.597 1.00 61.55 C ATOM 467 O ASP A 39 -9.938 1.297 -4.894 1.00 11.31 O ATOM 468 CB ASP A 39 -10.479 2.153 -8.092 1.00 42.24 C ATOM 469 CG ASP A 39 -11.989 2.140 -8.229 1.00 4.02 C ATOM 470 OD1 ASP A 39 -12.544 3.124 -8.760 1.00 75.32 O ATOM 471 OD2 ASP A 39 -12.615 1.146 -7.803 1.00 45.43 O ATOM 0 H ASP A 39 -8.102 2.171 -7.376 1.00 74.55 H new ATOM 0 HA ASP A 39 -10.355 3.820 -6.744 1.00 45.42 H new ATOM 0 HB2 ASP A 39 -10.046 2.703 -8.928 1.00 42.24 H new ATOM 0 HB3 ASP A 39 -10.103 1.132 -8.153 1.00 42.24 H new TER 476 ASP A 39