USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -167:sc= 0 (180deg=-0.174) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 130:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.733 X(o=-0.73,f=-0.83) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -1.95 K(o=-1.9,f=-7.8!) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 1.07 (180deg=0.828) USER MOD Single : A 31 THR OG1 : rot 81:sc= 1.11 USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= -0.0394 (180deg=-0.272) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.263 -8.199 -9.800 1.00 1.00 N ATOM 2 CA GLN A 1 -2.842 -8.589 -9.823 1.00 65.33 C ATOM 3 C GLN A 1 -2.071 -7.677 -8.869 1.00 21.23 C ATOM 4 O GLN A 1 -1.626 -6.590 -9.270 1.00 75.23 O ATOM 5 CB GLN A 1 -2.278 -8.532 -11.271 1.00 13.33 C ATOM 6 CG GLN A 1 -2.974 -9.481 -12.260 1.00 22.30 C ATOM 7 CD GLN A 1 -2.438 -9.362 -13.688 1.00 72.22 C ATOM 8 OE1 GLN A 1 -2.948 -8.580 -14.496 1.00 60.42 O ATOM 9 NE2 GLN A 1 -1.395 -10.116 -14.007 1.00 24.33 N ATOM 0 H1 GLN A 1 -4.833 -8.935 -10.264 1.00 1.00 H new ATOM 0 H2 GLN A 1 -4.577 -8.088 -8.815 1.00 1.00 H new ATOM 0 H3 GLN A 1 -4.384 -7.298 -10.306 1.00 1.00 H new ATOM 0 HA GLN A 1 -2.730 -9.620 -9.488 1.00 65.33 H new ATOM 0 HB2 GLN A 1 -2.366 -7.511 -11.642 1.00 13.33 H new ATOM 0 HB3 GLN A 1 -1.215 -8.771 -11.244 1.00 13.33 H new ATOM 0 HG2 GLN A 1 -2.850 -10.508 -11.917 1.00 22.30 H new ATOM 0 HG3 GLN A 1 -4.044 -9.273 -12.262 1.00 22.30 H new ATOM 0 HE21 GLN A 1 -0.996 -10.753 -13.317 1.00 24.33 H new ATOM 0 HE22 GLN A 1 -0.992 -10.059 -14.942 1.00 24.33 H new ATOM 20 N CYS A 2 -1.985 -8.121 -7.584 1.00 53.04 N ATOM 21 CA CYS A 2 -1.375 -7.373 -6.465 1.00 2.03 C ATOM 22 C CYS A 2 -2.208 -6.112 -6.113 1.00 51.32 C ATOM 23 O CYS A 2 -2.804 -5.483 -7.000 1.00 44.04 O ATOM 24 CB CYS A 2 0.095 -7.011 -6.778 1.00 61.23 C ATOM 25 SG CYS A 2 1.185 -8.410 -7.210 1.00 60.25 S ATOM 0 H CYS A 2 -2.348 -9.030 -7.299 1.00 53.04 H new ATOM 0 HA CYS A 2 -1.377 -8.020 -5.588 1.00 2.03 H new ATOM 0 HB2 CYS A 2 0.106 -6.299 -7.603 1.00 61.23 H new ATOM 0 HB3 CYS A 2 0.516 -6.501 -5.911 1.00 61.23 H new ATOM 30 N TYR A 3 -2.249 -5.741 -4.816 1.00 0.02 N ATOM 31 CA TYR A 3 -2.984 -4.547 -4.361 1.00 51.03 C ATOM 32 C TYR A 3 -2.321 -3.289 -4.932 1.00 43.23 C ATOM 33 O TYR A 3 -1.216 -2.928 -4.519 1.00 54.43 O ATOM 34 CB TYR A 3 -3.042 -4.467 -2.809 1.00 4.14 C ATOM 35 CG TYR A 3 -4.118 -3.508 -2.250 1.00 54.22 C ATOM 36 CD1 TYR A 3 -5.459 -3.658 -2.611 1.00 53.44 C ATOM 37 CD2 TYR A 3 -3.809 -2.458 -1.364 1.00 0.14 C ATOM 38 CE1 TYR A 3 -6.440 -2.813 -2.119 1.00 44.12 C ATOM 39 CE2 TYR A 3 -4.790 -1.617 -0.876 1.00 31.34 C ATOM 40 CZ TYR A 3 -6.100 -1.796 -1.258 1.00 1.20 C ATOM 41 OH TYR A 3 -7.080 -0.948 -0.776 1.00 24.14 O ATOM 0 H TYR A 3 -1.781 -6.252 -4.068 1.00 0.02 H new ATOM 0 HA TYR A 3 -4.009 -4.619 -4.724 1.00 51.03 H new ATOM 0 HB2 TYR A 3 -3.225 -5.466 -2.414 1.00 4.14 H new ATOM 0 HB3 TYR A 3 -2.067 -4.152 -2.439 1.00 4.14 H new ATOM 0 HD1 TYR A 3 -5.737 -4.451 -3.289 1.00 53.44 H new ATOM 0 HD2 TYR A 3 -2.784 -2.307 -1.060 1.00 0.14 H new ATOM 0 HE1 TYR A 3 -7.470 -2.953 -2.411 1.00 44.12 H new ATOM 0 HE2 TYR A 3 -4.529 -0.820 -0.195 1.00 31.34 H new ATOM 0 HH TYR A 3 -6.674 -0.285 -0.179 1.00 24.14 H new ATOM 51 N THR A 4 -2.970 -2.681 -5.933 1.00 14.40 N ATOM 52 CA THR A 4 -2.539 -1.403 -6.502 1.00 13.02 C ATOM 53 C THR A 4 -3.340 -0.262 -5.843 1.00 62.33 C ATOM 54 O THR A 4 -4.571 -0.309 -5.798 1.00 12.12 O ATOM 55 CB THR A 4 -2.696 -1.386 -8.058 1.00 21.33 C ATOM 56 OG1 THR A 4 -2.047 -2.555 -8.607 1.00 31.32 O ATOM 57 CG2 THR A 4 -2.066 -0.122 -8.688 1.00 31.52 C ATOM 0 H THR A 4 -3.809 -3.063 -6.370 1.00 14.40 H new ATOM 0 HA THR A 4 -1.478 -1.261 -6.295 1.00 13.02 H new ATOM 0 HB THR A 4 -3.761 -1.383 -8.289 1.00 21.33 H new ATOM 0 HG1 THR A 4 -2.142 -2.554 -9.582 1.00 31.32 H new ATOM 0 HG21 THR A 4 -2.197 -0.151 -9.770 1.00 31.52 H new ATOM 0 HG22 THR A 4 -2.554 0.766 -8.287 1.00 31.52 H new ATOM 0 HG23 THR A 4 -1.002 -0.090 -8.452 1.00 31.52 H new ATOM 65 N PHE A 5 -2.620 0.735 -5.297 1.00 75.11 N ATOM 66 CA PHE A 5 -3.207 1.865 -4.553 1.00 72.21 C ATOM 67 C PHE A 5 -2.369 3.122 -4.815 1.00 71.42 C ATOM 68 O PHE A 5 -1.142 3.066 -4.771 1.00 71.42 O ATOM 69 CB PHE A 5 -3.283 1.527 -3.024 1.00 74.15 C ATOM 70 CG PHE A 5 -1.994 0.965 -2.396 1.00 15.44 C ATOM 71 CD1 PHE A 5 -1.627 -0.359 -2.612 1.00 34.45 C ATOM 72 CD2 PHE A 5 -1.162 1.735 -1.579 1.00 60.32 C ATOM 73 CE1 PHE A 5 -0.496 -0.903 -2.050 1.00 21.20 C ATOM 74 CE2 PHE A 5 -0.024 1.189 -1.009 1.00 61.54 C ATOM 75 CZ PHE A 5 0.309 -0.135 -1.245 1.00 20.25 C ATOM 0 H PHE A 5 -1.603 0.779 -5.361 1.00 75.11 H new ATOM 0 HA PHE A 5 -4.226 2.049 -4.894 1.00 72.21 H new ATOM 0 HB2 PHE A 5 -3.562 2.432 -2.485 1.00 74.15 H new ATOM 0 HB3 PHE A 5 -4.084 0.804 -2.871 1.00 74.15 H new ATOM 0 HD1 PHE A 5 -2.249 -0.979 -3.240 1.00 34.45 H new ATOM 0 HD2 PHE A 5 -1.410 2.769 -1.390 1.00 60.32 H new ATOM 0 HE1 PHE A 5 -0.241 -1.935 -2.242 1.00 21.20 H new ATOM 0 HE2 PHE A 5 0.606 1.798 -0.378 1.00 61.54 H new ATOM 0 HZ PHE A 5 1.196 -0.560 -0.799 1.00 20.25 H new ATOM 85 N ARG A 6 -3.034 4.263 -5.044 1.00 31.23 N ATOM 86 CA ARG A 6 -2.372 5.506 -5.472 1.00 60.24 C ATOM 87 C ARG A 6 -2.504 6.568 -4.379 1.00 45.01 C ATOM 88 O ARG A 6 -3.624 6.939 -4.002 1.00 51.14 O ATOM 89 CB ARG A 6 -2.996 5.997 -6.815 1.00 12.02 C ATOM 90 CG ARG A 6 -2.260 7.190 -7.458 1.00 40.01 C ATOM 91 CD ARG A 6 -2.838 7.591 -8.829 1.00 64.14 C ATOM 92 NE ARG A 6 -2.042 8.645 -9.471 1.00 74.24 N ATOM 93 CZ ARG A 6 -2.375 9.296 -10.597 1.00 62.51 C ATOM 94 NH1 ARG A 6 -3.518 9.028 -11.240 1.00 23.33 N ATOM 95 NH2 ARG A 6 -1.545 10.202 -11.088 1.00 44.31 N ATOM 0 H ARG A 6 -4.045 4.352 -4.938 1.00 31.23 H new ATOM 0 HA ARG A 6 -1.311 5.319 -5.636 1.00 60.24 H new ATOM 0 HB2 ARG A 6 -3.006 5.168 -7.522 1.00 12.02 H new ATOM 0 HB3 ARG A 6 -4.034 6.278 -6.638 1.00 12.02 H new ATOM 0 HG2 ARG A 6 -2.311 8.046 -6.785 1.00 40.01 H new ATOM 0 HG3 ARG A 6 -1.206 6.938 -7.575 1.00 40.01 H new ATOM 0 HD2 ARG A 6 -2.873 6.716 -9.478 1.00 64.14 H new ATOM 0 HD3 ARG A 6 -3.864 7.936 -8.704 1.00 64.14 H new ATOM 0 HE ARG A 6 -1.163 8.904 -9.024 1.00 74.24 H new ATOM 0 HH11 ARG A 6 -4.154 8.318 -10.876 1.00 23.33 H new ATOM 0 HH12 ARG A 6 -3.753 9.533 -12.094 1.00 23.33 H new ATOM 0 HH21 ARG A 6 -0.665 10.398 -10.612 1.00 44.31 H new ATOM 0 HH22 ARG A 6 -1.786 10.704 -11.943 1.00 44.31 H new ATOM 109 N SER A 7 -1.355 7.033 -3.848 1.00 4.41 N ATOM 110 CA SER A 7 -1.322 8.089 -2.826 1.00 73.14 C ATOM 111 C SER A 7 -1.337 9.468 -3.499 1.00 63.11 C ATOM 112 O SER A 7 -0.731 9.663 -4.567 1.00 22.10 O ATOM 113 CB SER A 7 -0.077 7.931 -1.920 1.00 12.22 C ATOM 114 OG SER A 7 -0.023 8.928 -0.903 1.00 63.43 O ATOM 0 H SER A 7 -0.433 6.688 -4.115 1.00 4.41 H new ATOM 0 HA SER A 7 -2.208 7.999 -2.197 1.00 73.14 H new ATOM 0 HB2 SER A 7 -0.088 6.944 -1.459 1.00 12.22 H new ATOM 0 HB3 SER A 7 0.824 7.987 -2.530 1.00 12.22 H new ATOM 0 HG SER A 7 0.126 8.501 -0.034 1.00 63.43 H new ATOM 120 N GLU A 8 -2.017 10.411 -2.836 1.00 14.51 N ATOM 121 CA GLU A 8 -2.227 11.782 -3.333 1.00 13.21 C ATOM 122 C GLU A 8 -0.928 12.589 -3.217 1.00 55.33 C ATOM 123 O GLU A 8 -0.596 13.384 -4.092 1.00 2.22 O ATOM 124 CB GLU A 8 -3.359 12.512 -2.531 1.00 14.43 C ATOM 125 CG GLU A 8 -4.742 11.812 -2.528 1.00 33.14 C ATOM 126 CD GLU A 8 -4.812 10.556 -1.631 1.00 4.20 C ATOM 127 OE1 GLU A 8 -4.859 10.705 -0.391 1.00 74.14 O ATOM 128 OE2 GLU A 8 -4.810 9.421 -2.155 1.00 34.11 O ATOM 0 H GLU A 8 -2.444 10.244 -1.925 1.00 14.51 H new ATOM 0 HA GLU A 8 -2.529 11.713 -4.378 1.00 13.21 H new ATOM 0 HB2 GLU A 8 -3.030 12.629 -1.499 1.00 14.43 H new ATOM 0 HB3 GLU A 8 -3.481 13.514 -2.942 1.00 14.43 H new ATOM 0 HG2 GLU A 8 -5.497 12.525 -2.196 1.00 33.14 H new ATOM 0 HG3 GLU A 8 -4.997 11.530 -3.550 1.00 33.14 H new ATOM 135 N CYS A 9 -0.165 12.307 -2.146 1.00 4.10 N ATOM 136 CA CYS A 9 1.029 13.088 -1.762 1.00 20.22 C ATOM 137 C CYS A 9 2.280 12.715 -2.593 1.00 4.13 C ATOM 138 O CYS A 9 3.410 13.061 -2.214 1.00 65.41 O ATOM 139 CB CYS A 9 1.294 12.863 -0.261 1.00 11.20 C ATOM 140 SG CYS A 9 -0.172 13.084 0.811 1.00 34.41 S ATOM 0 H CYS A 9 -0.359 11.527 -1.518 1.00 4.10 H new ATOM 0 HA CYS A 9 0.831 14.140 -1.966 1.00 20.22 H new ATOM 0 HB2 CYS A 9 1.682 11.854 -0.121 1.00 11.20 H new ATOM 0 HB3 CYS A 9 2.073 13.552 0.065 1.00 11.20 H new ATOM 145 N THR A 10 2.076 12.013 -3.721 1.00 21.24 N ATOM 146 CA THR A 10 3.167 11.571 -4.607 1.00 0.15 C ATOM 147 C THR A 10 2.700 11.443 -6.074 1.00 60.21 C ATOM 148 O THR A 10 3.540 11.430 -6.982 1.00 42.13 O ATOM 149 CB THR A 10 3.750 10.207 -4.127 1.00 40.52 C ATOM 150 OG1 THR A 10 4.827 9.779 -4.979 1.00 44.01 O ATOM 151 CG2 THR A 10 2.677 9.114 -4.084 1.00 61.13 C ATOM 0 H THR A 10 1.149 11.736 -4.044 1.00 21.24 H new ATOM 0 HA THR A 10 3.943 12.335 -4.560 1.00 0.15 H new ATOM 0 HB THR A 10 4.127 10.365 -3.117 1.00 40.52 H new ATOM 0 HG1 THR A 10 5.178 8.922 -4.658 1.00 44.01 H new ATOM 0 HG21 THR A 10 3.123 8.179 -3.745 1.00 61.13 H new ATOM 0 HG22 THR A 10 1.885 9.409 -3.396 1.00 61.13 H new ATOM 0 HG23 THR A 10 2.259 8.975 -5.081 1.00 61.13 H new ATOM 159 N ASN A 11 1.365 11.307 -6.294 1.00 20.12 N ATOM 160 CA ASN A 11 0.755 11.160 -7.652 1.00 15.30 C ATOM 161 C ASN A 11 1.119 9.781 -8.288 1.00 5.20 C ATOM 162 O ASN A 11 0.808 9.508 -9.448 1.00 65.53 O ATOM 163 CB ASN A 11 1.155 12.396 -8.546 1.00 0.43 C ATOM 164 CG ASN A 11 0.635 12.392 -9.989 1.00 1.20 C ATOM 165 OD1 ASN A 11 1.297 11.901 -10.907 1.00 12.43 O ATOM 166 ND2 ASN A 11 -0.550 12.937 -10.203 1.00 75.43 N ATOM 0 H ASN A 11 0.679 11.296 -5.539 1.00 20.12 H new ATOM 0 HA ASN A 11 -0.332 11.161 -7.571 1.00 15.30 H new ATOM 0 HB2 ASN A 11 0.797 13.302 -8.056 1.00 0.43 H new ATOM 0 HB3 ASN A 11 2.243 12.458 -8.575 1.00 0.43 H new ATOM 0 HD21 ASN A 11 -0.939 12.959 -11.146 1.00 75.43 H new ATOM 0 HD22 ASN A 11 -1.076 13.336 -9.425 1.00 75.43 H new ATOM 173 N LYS A 12 1.707 8.876 -7.478 1.00 4.21 N ATOM 174 CA LYS A 12 2.208 7.561 -7.927 1.00 72.33 C ATOM 175 C LYS A 12 1.372 6.425 -7.304 1.00 3.10 C ATOM 176 O LYS A 12 0.857 6.564 -6.182 1.00 60.11 O ATOM 177 CB LYS A 12 3.700 7.396 -7.521 1.00 4.02 C ATOM 178 CG LYS A 12 4.660 8.448 -8.123 1.00 4.14 C ATOM 179 CD LYS A 12 4.746 8.400 -9.668 1.00 32.43 C ATOM 180 CE LYS A 12 5.718 9.446 -10.235 1.00 53.34 C ATOM 181 NZ LYS A 12 5.854 9.334 -11.713 1.00 1.30 N ATOM 0 H LYS A 12 1.849 9.041 -6.481 1.00 4.21 H new ATOM 0 HA LYS A 12 2.121 7.508 -9.012 1.00 72.33 H new ATOM 0 HB2 LYS A 12 3.772 7.440 -6.434 1.00 4.02 H new ATOM 0 HB3 LYS A 12 4.036 6.404 -7.823 1.00 4.02 H new ATOM 0 HG2 LYS A 12 4.334 9.442 -7.817 1.00 4.14 H new ATOM 0 HG3 LYS A 12 5.656 8.297 -7.708 1.00 4.14 H new ATOM 0 HD2 LYS A 12 5.065 7.405 -9.980 1.00 32.43 H new ATOM 0 HD3 LYS A 12 3.754 8.564 -10.089 1.00 32.43 H new ATOM 0 HE2 LYS A 12 5.367 10.445 -9.977 1.00 53.34 H new ATOM 0 HE3 LYS A 12 6.696 9.322 -9.770 1.00 53.34 H new ATOM 0 HZ1 LYS A 12 6.518 10.057 -12.056 1.00 1.30 H new ATOM 0 HZ2 LYS A 12 6.213 8.389 -11.958 1.00 1.30 H new ATOM 0 HZ3 LYS A 12 4.925 9.477 -12.159 1.00 1.30 H new ATOM 195 N GLU A 13 1.248 5.310 -8.041 1.00 1.34 N ATOM 196 CA GLU A 13 0.529 4.097 -7.581 1.00 51.01 C ATOM 197 C GLU A 13 1.545 3.029 -7.145 1.00 12.50 C ATOM 198 O GLU A 13 2.670 2.968 -7.654 1.00 11.44 O ATOM 199 CB GLU A 13 -0.450 3.536 -8.665 1.00 21.44 C ATOM 200 CG GLU A 13 0.182 2.972 -9.961 1.00 33.21 C ATOM 201 CD GLU A 13 0.904 4.031 -10.814 1.00 64.21 C ATOM 202 OE1 GLU A 13 0.219 4.799 -11.520 1.00 72.21 O ATOM 203 OE2 GLU A 13 2.153 4.121 -10.761 1.00 52.03 O ATOM 0 H GLU A 13 1.643 5.218 -8.977 1.00 1.34 H new ATOM 0 HA GLU A 13 -0.088 4.377 -6.727 1.00 51.01 H new ATOM 0 HB2 GLU A 13 -1.045 2.746 -8.207 1.00 21.44 H new ATOM 0 HB3 GLU A 13 -1.139 4.333 -8.944 1.00 21.44 H new ATOM 0 HG2 GLU A 13 0.891 2.187 -9.696 1.00 33.21 H new ATOM 0 HG3 GLU A 13 -0.599 2.506 -10.562 1.00 33.21 H new ATOM 210 N PHE A 14 1.121 2.186 -6.198 1.00 74.32 N ATOM 211 CA PHE A 14 1.983 1.208 -5.519 1.00 5.12 C ATOM 212 C PHE A 14 1.313 -0.153 -5.608 1.00 60.51 C ATOM 213 O PHE A 14 0.127 -0.271 -5.311 1.00 0.20 O ATOM 214 CB PHE A 14 2.176 1.608 -4.037 1.00 60.23 C ATOM 215 CG PHE A 14 2.646 3.039 -3.858 1.00 43.12 C ATOM 216 CD1 PHE A 14 3.985 3.378 -4.050 1.00 72.21 C ATOM 217 CD2 PHE A 14 1.743 4.050 -3.521 1.00 41.34 C ATOM 218 CE1 PHE A 14 4.405 4.680 -3.906 1.00 12.41 C ATOM 219 CE2 PHE A 14 2.168 5.347 -3.383 1.00 20.40 C ATOM 220 CZ PHE A 14 3.495 5.661 -3.572 1.00 4.03 C ATOM 0 H PHE A 14 0.154 2.162 -5.875 1.00 74.32 H new ATOM 0 HA PHE A 14 2.964 1.177 -5.994 1.00 5.12 H new ATOM 0 HB2 PHE A 14 1.234 1.473 -3.506 1.00 60.23 H new ATOM 0 HB3 PHE A 14 2.900 0.935 -3.578 1.00 60.23 H new ATOM 0 HD1 PHE A 14 4.699 2.612 -4.314 1.00 72.21 H new ATOM 0 HD2 PHE A 14 0.702 3.809 -3.368 1.00 41.34 H new ATOM 0 HE1 PHE A 14 5.444 4.933 -4.054 1.00 12.41 H new ATOM 0 HE2 PHE A 14 1.461 6.122 -3.126 1.00 20.40 H new ATOM 0 HZ PHE A 14 3.826 6.683 -3.458 1.00 4.03 H new ATOM 230 N THR A 15 2.074 -1.165 -6.002 1.00 14.24 N ATOM 231 CA THR A 15 1.558 -2.499 -6.287 1.00 40.32 C ATOM 232 C THR A 15 2.322 -3.516 -5.423 1.00 32.34 C ATOM 233 O THR A 15 3.533 -3.707 -5.603 1.00 64.31 O ATOM 234 CB THR A 15 1.737 -2.774 -7.818 1.00 71.31 C ATOM 235 OG1 THR A 15 1.169 -1.679 -8.570 1.00 4.30 O ATOM 236 CG2 THR A 15 1.088 -4.075 -8.278 1.00 13.32 C ATOM 0 H THR A 15 3.082 -1.082 -6.135 1.00 14.24 H new ATOM 0 HA THR A 15 0.499 -2.584 -6.045 1.00 40.32 H new ATOM 0 HB THR A 15 2.808 -2.866 -7.997 1.00 71.31 H new ATOM 0 HG1 THR A 15 1.281 -1.848 -9.529 1.00 4.30 H new ATOM 0 HG21 THR A 15 1.250 -4.204 -9.348 1.00 13.32 H new ATOM 0 HG22 THR A 15 1.532 -4.913 -7.741 1.00 13.32 H new ATOM 0 HG23 THR A 15 0.018 -4.040 -8.074 1.00 13.32 H new ATOM 244 N VAL A 16 1.612 -4.157 -4.476 1.00 12.32 N ATOM 245 CA VAL A 16 2.217 -5.078 -3.490 1.00 51.14 C ATOM 246 C VAL A 16 1.464 -6.420 -3.492 1.00 31.23 C ATOM 247 O VAL A 16 0.232 -6.447 -3.551 1.00 32.22 O ATOM 248 CB VAL A 16 2.220 -4.438 -2.041 1.00 31.14 C ATOM 249 CG1 VAL A 16 0.795 -4.227 -1.472 1.00 13.01 C ATOM 250 CG2 VAL A 16 3.101 -5.255 -1.064 1.00 4.24 C ATOM 0 H VAL A 16 0.603 -4.052 -4.371 1.00 12.32 H new ATOM 0 HA VAL A 16 3.254 -5.257 -3.775 1.00 51.14 H new ATOM 0 HB VAL A 16 2.660 -3.446 -2.145 1.00 31.14 H new ATOM 0 HG11 VAL A 16 0.862 -3.786 -0.477 1.00 13.01 H new ATOM 0 HG12 VAL A 16 0.236 -3.560 -2.128 1.00 13.01 H new ATOM 0 HG13 VAL A 16 0.282 -5.187 -1.409 1.00 13.01 H new ATOM 0 HG21 VAL A 16 3.081 -4.789 -0.079 1.00 4.24 H new ATOM 0 HG22 VAL A 16 2.717 -6.272 -0.992 1.00 4.24 H new ATOM 0 HG23 VAL A 16 4.126 -5.280 -1.433 1.00 4.24 H new ATOM 260 N CYS A 17 2.208 -7.528 -3.462 1.00 14.52 N ATOM 261 CA CYS A 17 1.652 -8.890 -3.366 1.00 60.43 C ATOM 262 C CYS A 17 2.140 -9.522 -2.067 1.00 35.24 C ATOM 263 O CYS A 17 3.339 -9.520 -1.780 1.00 63.23 O ATOM 264 CB CYS A 17 2.033 -9.759 -4.597 1.00 35.25 C ATOM 265 SG CYS A 17 0.722 -9.845 -5.864 1.00 72.24 S ATOM 0 H CYS A 17 3.227 -7.510 -3.504 1.00 14.52 H new ATOM 0 HA CYS A 17 0.564 -8.833 -3.360 1.00 60.43 H new ATOM 0 HB2 CYS A 17 2.939 -9.355 -5.050 1.00 35.25 H new ATOM 0 HB3 CYS A 17 2.268 -10.769 -4.260 1.00 35.25 H new ATOM 270 N ARG A 18 1.188 -10.038 -1.283 1.00 4.24 N ATOM 271 CA ARG A 18 1.426 -10.627 0.042 1.00 3.54 C ATOM 272 C ARG A 18 0.564 -11.915 0.191 1.00 24.41 C ATOM 273 O ARG A 18 -0.472 -12.027 -0.478 1.00 74.51 O ATOM 274 CB ARG A 18 1.088 -9.575 1.148 1.00 52.04 C ATOM 275 CG ARG A 18 2.046 -8.344 1.232 1.00 35.52 C ATOM 276 CD ARG A 18 3.501 -8.735 1.576 1.00 33.21 C ATOM 277 NE ARG A 18 4.420 -7.580 1.665 1.00 44.42 N ATOM 278 CZ ARG A 18 5.699 -7.644 2.097 1.00 44.11 C ATOM 279 NH1 ARG A 18 6.245 -8.796 2.487 1.00 41.22 N ATOM 280 NH2 ARG A 18 6.435 -6.547 2.125 1.00 0.11 N ATOM 0 H ARG A 18 0.206 -10.059 -1.557 1.00 4.24 H new ATOM 0 HA ARG A 18 2.474 -10.904 0.153 1.00 3.54 H new ATOM 0 HB2 ARG A 18 0.074 -9.212 0.979 1.00 52.04 H new ATOM 0 HB3 ARG A 18 1.089 -10.079 2.115 1.00 52.04 H new ATOM 0 HG2 ARG A 18 2.033 -7.815 0.279 1.00 35.52 H new ATOM 0 HG3 ARG A 18 1.673 -7.651 1.987 1.00 35.52 H new ATOM 0 HD2 ARG A 18 3.510 -9.269 2.526 1.00 33.21 H new ATOM 0 HD3 ARG A 18 3.871 -9.426 0.818 1.00 33.21 H new ATOM 0 HE ARG A 18 4.063 -6.668 1.379 1.00 44.42 H new ATOM 0 HH11 ARG A 18 5.695 -9.655 2.463 1.00 41.22 H new ATOM 0 HH12 ARG A 18 7.213 -8.819 2.809 1.00 41.22 H new ATOM 0 HH21 ARG A 18 6.037 -5.658 1.822 1.00 0.11 H new ATOM 0 HH22 ARG A 18 7.401 -6.589 2.450 1.00 0.11 H new ATOM 294 N PRO A 19 0.969 -12.906 1.074 1.00 4.03 N ATOM 295 CA PRO A 19 0.260 -14.223 1.211 1.00 1.44 C ATOM 296 C PRO A 19 -1.228 -14.091 1.624 1.00 71.25 C ATOM 297 O PRO A 19 -2.077 -14.880 1.192 1.00 64.43 O ATOM 298 CB PRO A 19 1.087 -14.971 2.298 1.00 45.24 C ATOM 299 CG PRO A 19 1.821 -13.887 3.039 1.00 13.20 C ATOM 300 CD PRO A 19 2.146 -12.839 2.000 1.00 2.35 C ATOM 0 HA PRO A 19 0.213 -14.749 0.257 1.00 1.44 H new ATOM 0 HB2 PRO A 19 0.439 -15.538 2.967 1.00 45.24 H new ATOM 0 HB3 PRO A 19 1.780 -15.681 1.848 1.00 45.24 H new ATOM 0 HG2 PRO A 19 1.206 -13.471 3.837 1.00 13.20 H new ATOM 0 HG3 PRO A 19 2.728 -14.274 3.504 1.00 13.20 H new ATOM 0 HD2 PRO A 19 2.254 -11.850 2.445 1.00 2.35 H new ATOM 0 HD3 PRO A 19 3.080 -13.060 1.483 1.00 2.35 H new ATOM 308 N ASN A 20 -1.521 -13.074 2.446 1.00 35.30 N ATOM 309 CA ASN A 20 -2.881 -12.799 2.967 1.00 20.32 C ATOM 310 C ASN A 20 -3.144 -11.269 2.950 1.00 35.34 C ATOM 311 O ASN A 20 -2.181 -10.483 2.973 1.00 1.04 O ATOM 312 CB ASN A 20 -3.032 -13.376 4.404 1.00 75.21 C ATOM 313 CG ASN A 20 -2.021 -12.812 5.397 1.00 62.25 C ATOM 314 OD1 ASN A 20 -2.196 -11.729 5.933 1.00 52.25 O ATOM 315 ND2 ASN A 20 -0.963 -13.544 5.661 1.00 40.32 N ATOM 0 H ASN A 20 -0.820 -12.410 2.775 1.00 35.30 H new ATOM 0 HA ASN A 20 -3.620 -13.286 2.330 1.00 20.32 H new ATOM 0 HB2 ASN A 20 -4.039 -13.169 4.766 1.00 75.21 H new ATOM 0 HB3 ASN A 20 -2.924 -14.460 4.365 1.00 75.21 H new ATOM 0 HD21 ASN A 20 -0.266 -13.211 6.327 1.00 40.32 H new ATOM 0 HD22 ASN A 20 -0.839 -14.446 5.200 1.00 40.32 H new ATOM 322 N PRO A 21 -4.448 -10.817 2.932 1.00 12.13 N ATOM 323 CA PRO A 21 -4.804 -9.373 2.862 1.00 24.23 C ATOM 324 C PRO A 21 -4.457 -8.583 4.148 1.00 62.43 C ATOM 325 O PRO A 21 -4.506 -7.352 4.134 1.00 11.15 O ATOM 326 CB PRO A 21 -6.331 -9.389 2.582 1.00 42.04 C ATOM 327 CG PRO A 21 -6.802 -10.671 3.188 1.00 20.34 C ATOM 328 CD PRO A 21 -5.680 -11.662 2.940 1.00 24.20 C ATOM 0 HA PRO A 21 -4.230 -8.855 2.094 1.00 24.23 H new ATOM 0 HB2 PRO A 21 -6.827 -8.530 3.033 1.00 42.04 H new ATOM 0 HB3 PRO A 21 -6.540 -9.353 1.513 1.00 42.04 H new ATOM 0 HG2 PRO A 21 -6.997 -10.555 4.254 1.00 20.34 H new ATOM 0 HG3 PRO A 21 -7.732 -11.006 2.729 1.00 20.34 H new ATOM 0 HD2 PRO A 21 -5.638 -12.421 3.721 1.00 24.20 H new ATOM 0 HD3 PRO A 21 -5.811 -12.185 1.993 1.00 24.20 H new ATOM 336 N GLU A 22 -4.107 -9.295 5.248 1.00 1.11 N ATOM 337 CA GLU A 22 -3.705 -8.666 6.531 1.00 25.35 C ATOM 338 C GLU A 22 -2.308 -8.036 6.388 1.00 73.11 C ATOM 339 O GLU A 22 -2.066 -6.921 6.858 1.00 13.44 O ATOM 340 CB GLU A 22 -3.683 -9.712 7.678 1.00 51.41 C ATOM 341 CG GLU A 22 -3.570 -9.116 9.102 1.00 53.02 C ATOM 342 CD GLU A 22 -3.232 -10.181 10.159 1.00 3.32 C ATOM 343 OE1 GLU A 22 -4.130 -10.969 10.533 1.00 34.52 O ATOM 344 OE2 GLU A 22 -2.053 -10.269 10.581 1.00 61.14 O ATOM 0 H GLU A 22 -4.095 -10.315 5.271 1.00 1.11 H new ATOM 0 HA GLU A 22 -4.435 -7.894 6.776 1.00 25.35 H new ATOM 0 HB2 GLU A 22 -4.592 -10.311 7.622 1.00 51.41 H new ATOM 0 HB3 GLU A 22 -2.845 -10.390 7.516 1.00 51.41 H new ATOM 0 HG2 GLU A 22 -2.801 -8.344 9.110 1.00 53.02 H new ATOM 0 HG3 GLU A 22 -4.510 -8.632 9.366 1.00 53.02 H new ATOM 351 N GLU A 23 -1.397 -8.784 5.727 1.00 52.44 N ATOM 352 CA GLU A 23 -0.048 -8.293 5.381 1.00 64.13 C ATOM 353 C GLU A 23 -0.154 -7.095 4.431 1.00 3.02 C ATOM 354 O GLU A 23 0.625 -6.143 4.522 1.00 73.53 O ATOM 355 CB GLU A 23 0.796 -9.407 4.712 1.00 0.00 C ATOM 356 CG GLU A 23 1.027 -10.670 5.558 1.00 5.54 C ATOM 357 CD GLU A 23 1.661 -10.376 6.924 1.00 53.44 C ATOM 358 OE1 GLU A 23 2.807 -9.883 6.962 1.00 1.12 O ATOM 359 OE2 GLU A 23 1.027 -10.640 7.959 1.00 25.30 O ATOM 0 H GLU A 23 -1.576 -9.740 5.420 1.00 52.44 H new ATOM 0 HA GLU A 23 0.446 -7.988 6.303 1.00 64.13 H new ATOM 0 HB2 GLU A 23 0.307 -9.699 3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.767 -8.990 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.074 -11.178 5.709 1.00 5.54 H new ATOM 0 HG3 GLU A 23 1.670 -11.356 5.007 1.00 5.54 H new ATOM 366 N VAL A 24 -1.150 -7.167 3.529 1.00 2.21 N ATOM 367 CA VAL A 24 -1.445 -6.102 2.576 1.00 42.44 C ATOM 368 C VAL A 24 -1.929 -4.832 3.304 1.00 25.34 C ATOM 369 O VAL A 24 -1.617 -3.732 2.863 1.00 63.23 O ATOM 370 CB VAL A 24 -2.512 -6.550 1.523 1.00 43.22 C ATOM 371 CG1 VAL A 24 -2.805 -5.426 0.516 1.00 34.51 C ATOM 372 CG2 VAL A 24 -2.085 -7.842 0.797 1.00 24.34 C ATOM 0 H VAL A 24 -1.771 -7.972 3.447 1.00 2.21 H new ATOM 0 HA VAL A 24 -0.518 -5.877 2.048 1.00 42.44 H new ATOM 0 HB VAL A 24 -3.433 -6.765 2.066 1.00 43.22 H new ATOM 0 HG11 VAL A 24 -3.550 -5.767 -0.203 1.00 34.51 H new ATOM 0 HG12 VAL A 24 -3.185 -4.553 1.046 1.00 34.51 H new ATOM 0 HG13 VAL A 24 -1.888 -5.160 -0.010 1.00 34.51 H new ATOM 0 HG21 VAL A 24 -2.850 -8.123 0.073 1.00 24.34 H new ATOM 0 HG22 VAL A 24 -1.141 -7.673 0.279 1.00 24.34 H new ATOM 0 HG23 VAL A 24 -1.962 -8.644 1.524 1.00 24.34 H new ATOM 382 N GLU A 25 -2.691 -5.000 4.416 1.00 12.40 N ATOM 383 CA GLU A 25 -3.145 -3.858 5.241 1.00 41.43 C ATOM 384 C GLU A 25 -1.945 -3.059 5.745 1.00 73.21 C ATOM 385 O GLU A 25 -1.905 -1.841 5.596 1.00 54.21 O ATOM 386 CB GLU A 25 -4.011 -4.304 6.454 1.00 63.41 C ATOM 387 CG GLU A 25 -5.365 -4.932 6.085 1.00 5.50 C ATOM 388 CD GLU A 25 -6.215 -4.052 5.145 1.00 14.02 C ATOM 389 OE1 GLU A 25 -6.593 -2.927 5.547 1.00 33.42 O ATOM 390 OE2 GLU A 25 -6.515 -4.483 4.010 1.00 54.02 O ATOM 0 H GLU A 25 -3.000 -5.910 4.757 1.00 12.40 H new ATOM 0 HA GLU A 25 -3.768 -3.236 4.599 1.00 41.43 H new ATOM 0 HB2 GLU A 25 -3.442 -5.023 7.044 1.00 63.41 H new ATOM 0 HB3 GLU A 25 -4.190 -3.439 7.092 1.00 63.41 H new ATOM 0 HG2 GLU A 25 -5.191 -5.897 5.608 1.00 5.50 H new ATOM 0 HG3 GLU A 25 -5.928 -5.124 6.998 1.00 5.50 H new ATOM 397 N LYS A 26 -0.958 -3.791 6.284 1.00 51.43 N ATOM 398 CA LYS A 26 0.277 -3.228 6.860 1.00 61.41 C ATOM 399 C LYS A 26 1.039 -2.399 5.806 1.00 3.32 C ATOM 400 O LYS A 26 1.455 -1.274 6.074 1.00 31.43 O ATOM 401 CB LYS A 26 1.141 -4.394 7.418 1.00 3.14 C ATOM 402 CG LYS A 26 0.371 -5.289 8.418 1.00 31.45 C ATOM 403 CD LYS A 26 1.119 -6.583 8.823 1.00 63.12 C ATOM 404 CE LYS A 26 0.235 -7.507 9.683 1.00 20.15 C ATOM 405 NZ LYS A 26 0.937 -8.746 10.107 1.00 21.41 N ATOM 0 H LYS A 26 -0.995 -4.809 6.334 1.00 51.43 H new ATOM 0 HA LYS A 26 0.035 -2.549 7.677 1.00 61.41 H new ATOM 0 HB2 LYS A 26 1.495 -5.006 6.589 1.00 3.14 H new ATOM 0 HB3 LYS A 26 2.022 -3.983 7.910 1.00 3.14 H new ATOM 0 HG2 LYS A 26 0.159 -4.710 9.317 1.00 31.45 H new ATOM 0 HG3 LYS A 26 -0.589 -5.561 7.979 1.00 31.45 H new ATOM 0 HD2 LYS A 26 1.437 -7.115 7.927 1.00 63.12 H new ATOM 0 HD3 LYS A 26 2.021 -6.324 9.377 1.00 63.12 H new ATOM 0 HE2 LYS A 26 -0.098 -6.963 10.567 1.00 20.15 H new ATOM 0 HE3 LYS A 26 -0.658 -7.776 9.119 1.00 20.15 H new ATOM 0 HZ1 LYS A 26 0.441 -9.165 10.920 1.00 21.41 H new ATOM 0 HZ2 LYS A 26 0.947 -9.426 9.320 1.00 21.41 H new ATOM 0 HZ3 LYS A 26 1.914 -8.516 10.379 1.00 21.41 H new ATOM 419 N GLU A 27 1.126 -2.957 4.589 1.00 51.02 N ATOM 420 CA GLU A 27 1.802 -2.336 3.440 1.00 42.34 C ATOM 421 C GLU A 27 1.043 -1.087 2.948 1.00 63.31 C ATOM 422 O GLU A 27 1.631 -0.022 2.765 1.00 35.32 O ATOM 423 CB GLU A 27 1.917 -3.382 2.303 1.00 24.22 C ATOM 424 CG GLU A 27 2.805 -4.598 2.635 1.00 11.44 C ATOM 425 CD GLU A 27 4.287 -4.227 2.829 1.00 12.05 C ATOM 426 OE1 GLU A 27 4.990 -4.025 1.814 1.00 4.30 O ATOM 427 OE2 GLU A 27 4.756 -4.140 3.982 1.00 4.01 O ATOM 0 H GLU A 27 0.722 -3.868 4.372 1.00 51.02 H new ATOM 0 HA GLU A 27 2.796 -2.010 3.748 1.00 42.34 H new ATOM 0 HB2 GLU A 27 0.918 -3.737 2.051 1.00 24.22 H new ATOM 0 HB3 GLU A 27 2.314 -2.891 1.415 1.00 24.22 H new ATOM 0 HG2 GLU A 27 2.434 -5.075 3.542 1.00 11.44 H new ATOM 0 HG3 GLU A 27 2.722 -5.331 1.833 1.00 11.44 H new ATOM 434 N ALA A 28 -0.280 -1.239 2.797 1.00 40.21 N ATOM 435 CA ALA A 28 -1.149 -0.232 2.178 1.00 41.14 C ATOM 436 C ALA A 28 -1.222 1.039 3.029 1.00 0.04 C ATOM 437 O ALA A 28 -0.955 2.139 2.533 1.00 60.31 O ATOM 438 CB ALA A 28 -2.545 -0.832 1.939 1.00 62.54 C ATOM 0 H ALA A 28 -0.780 -2.073 3.105 1.00 40.21 H new ATOM 0 HA ALA A 28 -0.725 0.056 1.216 1.00 41.14 H new ATOM 0 HB1 ALA A 28 -3.189 -0.083 1.479 1.00 62.54 H new ATOM 0 HB2 ALA A 28 -2.462 -1.694 1.278 1.00 62.54 H new ATOM 0 HB3 ALA A 28 -2.974 -1.145 2.891 1.00 62.54 H new ATOM 444 N ARG A 29 -1.524 0.847 4.330 1.00 41.42 N ATOM 445 CA ARG A 29 -1.688 1.951 5.289 1.00 62.32 C ATOM 446 C ARG A 29 -0.381 2.745 5.456 1.00 71.23 C ATOM 447 O ARG A 29 -0.398 3.972 5.431 1.00 3.41 O ATOM 448 CB ARG A 29 -2.214 1.426 6.669 1.00 43.23 C ATOM 449 CG ARG A 29 -1.249 0.513 7.467 1.00 42.13 C ATOM 450 CD ARG A 29 -1.879 -0.082 8.742 1.00 40.43 C ATOM 451 NE ARG A 29 -1.007 -1.099 9.366 1.00 74.25 N ATOM 452 CZ ARG A 29 -1.372 -1.930 10.361 1.00 74.24 C ATOM 453 NH1 ARG A 29 -2.598 -1.895 10.879 1.00 20.40 N ATOM 454 NH2 ARG A 29 -0.500 -2.812 10.831 1.00 34.25 N ATOM 0 H ARG A 29 -1.660 -0.077 4.741 1.00 41.42 H new ATOM 0 HA ARG A 29 -2.437 2.632 4.885 1.00 62.32 H new ATOM 0 HB2 ARG A 29 -2.464 2.286 7.290 1.00 43.23 H new ATOM 0 HB3 ARG A 29 -3.140 0.878 6.496 1.00 43.23 H new ATOM 0 HG2 ARG A 29 -0.915 -0.300 6.823 1.00 42.13 H new ATOM 0 HG3 ARG A 29 -0.364 1.086 7.742 1.00 42.13 H new ATOM 0 HD2 ARG A 29 -2.074 0.717 9.457 1.00 40.43 H new ATOM 0 HD3 ARG A 29 -2.841 -0.531 8.496 1.00 40.43 H new ATOM 0 HE ARG A 29 -0.053 -1.178 9.015 1.00 74.25 H new ATOM 0 HH11 ARG A 29 -3.283 -1.229 10.523 1.00 20.40 H new ATOM 0 HH12 ARG A 29 -2.852 -2.534 11.632 1.00 20.40 H new ATOM 0 HH21 ARG A 29 0.441 -2.858 10.439 1.00 34.25 H new ATOM 0 HH22 ARG A 29 -0.770 -3.444 11.584 1.00 34.25 H new ATOM 468 N ARG A 30 0.753 2.023 5.569 1.00 61.15 N ATOM 469 CA ARG A 30 2.058 2.636 5.868 1.00 21.30 C ATOM 470 C ARG A 30 2.643 3.369 4.666 1.00 11.15 C ATOM 471 O ARG A 30 3.240 4.427 4.846 1.00 74.53 O ATOM 472 CB ARG A 30 3.062 1.598 6.424 1.00 23.44 C ATOM 473 CG ARG A 30 2.712 1.029 7.820 1.00 34.43 C ATOM 474 CD ARG A 30 2.483 2.108 8.909 1.00 24.33 C ATOM 475 NE ARG A 30 1.133 2.708 8.849 1.00 24.13 N ATOM 476 CZ ARG A 30 0.564 3.448 9.822 1.00 14.24 C ATOM 477 NH1 ARG A 30 1.204 3.701 10.960 1.00 24.11 N ATOM 478 NH2 ARG A 30 -0.654 3.947 9.639 1.00 23.13 N ATOM 0 H ARG A 30 0.788 1.010 5.456 1.00 61.15 H new ATOM 0 HA ARG A 30 1.878 3.380 6.644 1.00 21.30 H new ATOM 0 HB2 ARG A 30 3.133 0.770 5.719 1.00 23.44 H new ATOM 0 HB3 ARG A 30 4.048 2.060 6.474 1.00 23.44 H new ATOM 0 HG2 ARG A 30 1.813 0.418 7.736 1.00 34.43 H new ATOM 0 HG3 ARG A 30 3.517 0.369 8.143 1.00 34.43 H new ATOM 0 HD2 ARG A 30 2.634 1.662 9.892 1.00 24.33 H new ATOM 0 HD3 ARG A 30 3.230 2.894 8.797 1.00 24.33 H new ATOM 0 HE ARG A 30 0.587 2.549 8.002 1.00 24.13 H new ATOM 0 HH11 ARG A 30 2.143 3.333 11.109 1.00 24.11 H new ATOM 0 HH12 ARG A 30 0.755 4.263 11.683 1.00 24.11 H new ATOM 0 HH21 ARG A 30 -1.152 3.769 8.767 1.00 23.13 H new ATOM 0 HH22 ARG A 30 -1.091 4.508 10.371 1.00 23.13 H new ATOM 492 N THR A 31 2.476 2.805 3.451 1.00 1.55 N ATOM 493 CA THR A 31 2.952 3.457 2.208 1.00 51.24 C ATOM 494 C THR A 31 2.184 4.778 1.955 1.00 55.32 C ATOM 495 O THR A 31 2.779 5.793 1.578 1.00 40.42 O ATOM 496 CB THR A 31 2.835 2.506 0.973 1.00 21.21 C ATOM 497 OG1 THR A 31 3.544 1.287 1.244 1.00 52.23 O ATOM 498 CG2 THR A 31 3.410 3.130 -0.309 1.00 21.54 C ATOM 0 H THR A 31 2.018 1.906 3.302 1.00 1.55 H new ATOM 0 HA THR A 31 4.008 3.688 2.344 1.00 51.24 H new ATOM 0 HB THR A 31 1.774 2.320 0.810 1.00 21.21 H new ATOM 0 HG1 THR A 31 2.984 0.698 1.792 1.00 52.23 H new ATOM 0 HG21 THR A 31 3.303 2.427 -1.135 1.00 21.54 H new ATOM 0 HG22 THR A 31 2.870 4.048 -0.541 1.00 21.54 H new ATOM 0 HG23 THR A 31 4.466 3.358 -0.161 1.00 21.54 H new ATOM 506 N LYS A 32 0.862 4.752 2.231 1.00 62.34 N ATOM 507 CA LYS A 32 -0.027 5.930 2.113 1.00 33.34 C ATOM 508 C LYS A 32 0.406 7.051 3.083 1.00 44.44 C ATOM 509 O LYS A 32 0.443 8.229 2.695 1.00 25.33 O ATOM 510 CB LYS A 32 -1.506 5.521 2.364 1.00 40.24 C ATOM 511 CG LYS A 32 -2.157 4.716 1.212 1.00 13.30 C ATOM 512 CD LYS A 32 -2.222 5.529 -0.103 1.00 44.13 C ATOM 513 CE LYS A 32 -3.038 4.833 -1.200 1.00 63.41 C ATOM 514 NZ LYS A 32 -4.431 4.548 -0.769 1.00 13.14 N ATOM 0 H LYS A 32 0.379 3.910 2.543 1.00 62.34 H new ATOM 0 HA LYS A 32 0.055 6.319 1.098 1.00 33.34 H new ATOM 0 HB2 LYS A 32 -1.555 4.928 3.277 1.00 40.24 H new ATOM 0 HB3 LYS A 32 -2.094 6.422 2.537 1.00 40.24 H new ATOM 0 HG2 LYS A 32 -1.589 3.801 1.044 1.00 13.30 H new ATOM 0 HG3 LYS A 32 -3.164 4.417 1.503 1.00 13.30 H new ATOM 0 HD2 LYS A 32 -2.659 6.506 0.102 1.00 44.13 H new ATOM 0 HD3 LYS A 32 -1.209 5.703 -0.466 1.00 44.13 H new ATOM 0 HE2 LYS A 32 -3.057 5.461 -2.090 1.00 63.41 H new ATOM 0 HE3 LYS A 32 -2.548 3.900 -1.478 1.00 63.41 H new ATOM 0 HZ1 LYS A 32 -5.011 4.318 -1.601 1.00 13.14 H new ATOM 0 HZ2 LYS A 32 -4.433 3.742 -0.111 1.00 13.14 H new ATOM 0 HZ3 LYS A 32 -4.825 5.384 -0.293 1.00 13.14 H new ATOM 528 N GLU A 33 0.744 6.665 4.342 1.00 14.42 N ATOM 529 CA GLU A 33 1.278 7.606 5.352 1.00 12.10 C ATOM 530 C GLU A 33 2.659 8.132 4.929 1.00 22.12 C ATOM 531 O GLU A 33 2.926 9.322 5.038 1.00 2.24 O ATOM 532 CB GLU A 33 1.394 6.956 6.764 1.00 41.23 C ATOM 533 CG GLU A 33 0.083 6.416 7.368 1.00 41.52 C ATOM 534 CD GLU A 33 -1.105 7.395 7.287 1.00 53.02 C ATOM 535 OE1 GLU A 33 -1.054 8.461 7.932 1.00 72.22 O ATOM 536 OE2 GLU A 33 -2.090 7.097 6.578 1.00 35.40 O ATOM 0 H GLU A 33 0.654 5.706 4.678 1.00 14.42 H new ATOM 0 HA GLU A 33 0.568 8.431 5.412 1.00 12.10 H new ATOM 0 HB2 GLU A 33 2.110 6.136 6.707 1.00 41.23 H new ATOM 0 HB3 GLU A 33 1.810 7.695 7.449 1.00 41.23 H new ATOM 0 HG2 GLU A 33 -0.187 5.493 6.854 1.00 41.52 H new ATOM 0 HG3 GLU A 33 0.257 6.160 8.413 1.00 41.52 H new ATOM 543 N GLU A 34 3.495 7.212 4.406 1.00 21.32 N ATOM 544 CA GLU A 34 4.933 7.439 4.123 1.00 71.41 C ATOM 545 C GLU A 34 5.121 8.582 3.107 1.00 0.31 C ATOM 546 O GLU A 34 6.013 9.424 3.262 1.00 20.43 O ATOM 547 CB GLU A 34 5.589 6.108 3.609 1.00 21.40 C ATOM 548 CG GLU A 34 6.930 5.720 4.273 1.00 2.33 C ATOM 549 CD GLU A 34 8.063 6.723 4.011 1.00 71.25 C ATOM 550 OE1 GLU A 34 8.622 6.717 2.893 1.00 45.44 O ATOM 551 OE2 GLU A 34 8.409 7.503 4.922 1.00 74.34 O ATOM 0 H GLU A 34 3.186 6.271 4.163 1.00 21.32 H new ATOM 0 HA GLU A 34 5.431 7.739 5.045 1.00 71.41 H new ATOM 0 HB2 GLU A 34 4.881 5.294 3.761 1.00 21.40 H new ATOM 0 HB3 GLU A 34 5.749 6.195 2.534 1.00 21.40 H new ATOM 0 HG2 GLU A 34 6.779 5.629 5.349 1.00 2.33 H new ATOM 0 HG3 GLU A 34 7.235 4.739 3.909 1.00 2.33 H new ATOM 558 N GLU A 35 4.256 8.590 2.081 1.00 44.14 N ATOM 559 CA GLU A 35 4.234 9.641 1.046 1.00 0.52 C ATOM 560 C GLU A 35 3.737 10.980 1.617 1.00 40.13 C ATOM 561 O GLU A 35 4.179 12.051 1.192 1.00 32.40 O ATOM 562 CB GLU A 35 3.335 9.204 -0.138 1.00 13.15 C ATOM 563 CG GLU A 35 3.678 7.828 -0.737 1.00 31.12 C ATOM 564 CD GLU A 35 5.169 7.653 -1.089 1.00 63.52 C ATOM 565 OE1 GLU A 35 5.646 8.283 -2.053 1.00 52.13 O ATOM 566 OE2 GLU A 35 5.875 6.891 -0.391 1.00 54.34 O ATOM 0 H GLU A 35 3.550 7.867 1.943 1.00 44.14 H new ATOM 0 HA GLU A 35 5.255 9.783 0.691 1.00 0.52 H new ATOM 0 HB2 GLU A 35 2.298 9.190 0.198 1.00 13.15 H new ATOM 0 HB3 GLU A 35 3.405 9.955 -0.925 1.00 13.15 H new ATOM 0 HG2 GLU A 35 3.389 7.052 -0.028 1.00 31.12 H new ATOM 0 HG3 GLU A 35 3.082 7.676 -1.637 1.00 31.12 H new ATOM 573 N CYS A 36 2.809 10.898 2.581 1.00 74.14 N ATOM 574 CA CYS A 36 2.158 12.073 3.188 1.00 1.24 C ATOM 575 C CYS A 36 2.857 12.516 4.493 1.00 43.02 C ATOM 576 O CYS A 36 2.340 13.380 5.213 1.00 55.11 O ATOM 577 CB CYS A 36 0.668 11.744 3.426 1.00 32.14 C ATOM 578 SG CYS A 36 -0.259 11.364 1.897 1.00 14.31 S ATOM 0 H CYS A 36 2.485 10.010 2.965 1.00 74.14 H new ATOM 0 HA CYS A 36 2.241 12.917 2.503 1.00 1.24 H new ATOM 0 HB2 CYS A 36 0.598 10.893 4.103 1.00 32.14 H new ATOM 0 HB3 CYS A 36 0.195 12.589 3.926 1.00 32.14 H new ATOM 583 N ARG A 37 4.045 11.938 4.788 1.00 54.34 N ATOM 584 CA ARG A 37 4.851 12.306 5.973 1.00 5.30 C ATOM 585 C ARG A 37 6.346 12.362 5.624 1.00 44.44 C ATOM 586 O ARG A 37 6.744 12.168 4.469 1.00 40.43 O ATOM 587 CB ARG A 37 4.614 11.309 7.151 1.00 73.31 C ATOM 588 CG ARG A 37 5.295 9.931 6.989 1.00 13.24 C ATOM 589 CD ARG A 37 5.161 9.043 8.237 1.00 44.52 C ATOM 590 NE ARG A 37 5.786 7.727 8.050 1.00 1.41 N ATOM 591 CZ ARG A 37 7.106 7.474 8.059 1.00 31.33 C ATOM 592 NH1 ARG A 37 8.001 8.441 8.238 1.00 71.33 N ATOM 593 NH2 ARG A 37 7.523 6.230 7.887 1.00 43.44 N ATOM 0 H ARG A 37 4.468 11.208 4.215 1.00 54.34 H new ATOM 0 HA ARG A 37 4.529 13.297 6.292 1.00 5.30 H new ATOM 0 HB2 ARG A 37 4.972 11.768 8.073 1.00 73.31 H new ATOM 0 HB3 ARG A 37 3.541 11.156 7.267 1.00 73.31 H new ATOM 0 HG2 ARG A 37 4.858 9.415 6.134 1.00 13.24 H new ATOM 0 HG3 ARG A 37 6.352 10.078 6.767 1.00 13.24 H new ATOM 0 HD2 ARG A 37 5.621 9.544 9.089 1.00 44.52 H new ATOM 0 HD3 ARG A 37 4.106 8.912 8.476 1.00 44.52 H new ATOM 0 HE ARG A 37 5.162 6.934 7.900 1.00 1.41 H new ATOM 0 HH11 ARG A 37 7.692 9.404 8.373 1.00 71.33 H new ATOM 0 HH12 ARG A 37 8.997 8.220 8.240 1.00 71.33 H new ATOM 0 HH21 ARG A 37 6.846 5.479 7.750 1.00 43.44 H new ATOM 0 HH22 ARG A 37 8.521 6.022 7.891 1.00 43.44 H new ATOM 607 N LYS A 38 7.160 12.616 6.661 1.00 0.24 N ATOM 608 CA LYS A 38 8.616 12.721 6.572 1.00 65.32 C ATOM 609 C LYS A 38 9.224 11.468 7.239 1.00 13.15 C ATOM 610 O LYS A 38 8.980 11.258 8.447 1.00 4.11 O ATOM 611 CB LYS A 38 9.088 14.021 7.283 1.00 33.31 C ATOM 612 CG LYS A 38 8.419 15.308 6.745 1.00 43.55 C ATOM 613 CD LYS A 38 8.851 16.583 7.509 1.00 5.13 C ATOM 614 CE LYS A 38 8.166 17.850 6.972 1.00 62.13 C ATOM 615 NZ LYS A 38 8.620 19.069 7.686 1.00 75.23 N ATOM 616 OXT LYS A 38 9.915 10.688 6.557 1.00 34.62 O ATOM 0 H LYS A 38 6.809 12.757 7.608 1.00 0.24 H new ATOM 0 HA LYS A 38 8.942 12.773 5.533 1.00 65.32 H new ATOM 0 HB2 LYS A 38 8.882 13.935 8.350 1.00 33.31 H new ATOM 0 HB3 LYS A 38 10.169 14.112 7.173 1.00 33.31 H new ATOM 0 HG2 LYS A 38 8.665 15.424 5.689 1.00 43.55 H new ATOM 0 HG3 LYS A 38 7.336 15.202 6.811 1.00 43.55 H new ATOM 0 HD2 LYS A 38 8.615 16.467 8.567 1.00 5.13 H new ATOM 0 HD3 LYS A 38 9.932 16.699 7.434 1.00 5.13 H new ATOM 0 HE2 LYS A 38 8.376 17.953 5.908 1.00 62.13 H new ATOM 0 HE3 LYS A 38 7.085 17.750 7.075 1.00 62.13 H new ATOM 0 HZ1 LYS A 38 8.135 19.902 7.295 1.00 75.23 H new ATOM 0 HZ2 LYS A 38 8.396 18.982 8.698 1.00 75.23 H new ATOM 0 HZ3 LYS A 38 9.647 19.179 7.567 1.00 75.23 H new TER 630 LYS A 38