USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -164:sc= -0.135 (180deg=-0.566) USER MOD Single : A 14 THR OG1 : rot -87:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00685 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 7:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.612 3.289 -9.758 1.00 10.97 N ATOM 2 CA GLU A 1 12.673 1.868 -9.353 1.00 10.49 C ATOM 3 C GLU A 1 13.274 1.759 -7.955 1.00 9.37 C ATOM 4 O GLU A 1 14.437 2.106 -7.737 1.00 9.20 O ATOM 5 CB GLU A 1 13.517 1.085 -10.366 1.00 11.09 C ATOM 6 CG GLU A 1 13.278 -0.422 -10.373 1.00 11.64 C ATOM 7 CD GLU A 1 13.593 -1.092 -9.051 1.00 11.98 C ATOM 8 OE1 GLU A 1 14.792 -1.258 -8.748 1.00 12.12 O ATOM 9 OE2 GLU A 1 12.647 -1.466 -8.326 1.00 12.27 O ATOM 0 H1 GLU A 1 12.202 3.361 -10.711 1.00 10.97 H new ATOM 0 H2 GLU A 1 12.020 3.817 -9.085 1.00 10.97 H new ATOM 0 H3 GLU A 1 13.572 3.690 -9.763 1.00 10.97 H new ATOM 0 HA GLU A 1 11.668 1.446 -9.333 1.00 10.49 H new ATOM 0 HB2 GLU A 1 13.315 1.475 -11.364 1.00 11.09 H new ATOM 0 HB3 GLU A 1 14.571 1.270 -10.159 1.00 11.09 H new ATOM 0 HG2 GLU A 1 12.236 -0.615 -10.630 1.00 11.64 H new ATOM 0 HG3 GLU A 1 13.888 -0.875 -11.155 1.00 11.64 H new ATOM 18 N ASN A 2 12.478 1.292 -7.008 1.00 8.78 N ATOM 19 CA ASN A 2 12.933 1.129 -5.634 1.00 7.79 C ATOM 20 C ASN A 2 12.564 -0.263 -5.140 1.00 7.65 C ATOM 21 O ASN A 2 11.383 -0.611 -5.082 1.00 8.01 O ATOM 22 CB ASN A 2 12.321 2.203 -4.729 1.00 7.44 C ATOM 23 CG ASN A 2 12.763 3.613 -5.097 1.00 7.71 C ATOM 24 OD1 ASN A 2 12.133 4.284 -5.917 1.00 8.08 O ATOM 25 ND2 ASN A 2 13.851 4.066 -4.494 1.00 7.83 N ATOM 0 H ASN A 2 11.508 1.017 -7.165 1.00 8.78 H new ATOM 0 HA ASN A 2 14.016 1.244 -5.602 1.00 7.79 H new ATOM 0 HB2 ASN A 2 11.234 2.142 -4.786 1.00 7.44 H new ATOM 0 HB3 ASN A 2 12.598 2.000 -3.695 1.00 7.44 H new ATOM 0 HD21 ASN A 2 14.197 5.003 -4.702 1.00 7.83 H new ATOM 0 HD22 ASN A 2 14.343 3.478 -3.821 1.00 7.83 H new ATOM 32 N PHE A 3 13.582 -1.043 -4.792 1.00 7.41 N ATOM 33 CA PHE A 3 13.415 -2.456 -4.435 1.00 7.58 C ATOM 34 C PHE A 3 12.374 -2.685 -3.336 1.00 7.13 C ATOM 35 O PHE A 3 11.659 -3.691 -3.353 1.00 7.38 O ATOM 36 CB PHE A 3 14.771 -3.055 -4.024 1.00 7.90 C ATOM 37 CG PHE A 3 15.484 -2.300 -2.925 1.00 7.64 C ATOM 38 CD1 PHE A 3 16.298 -1.214 -3.223 1.00 7.93 C ATOM 39 CD2 PHE A 3 15.345 -2.676 -1.597 1.00 7.41 C ATOM 40 CE1 PHE A 3 16.953 -0.523 -2.219 1.00 8.05 C ATOM 41 CE2 PHE A 3 15.999 -1.989 -0.589 1.00 7.55 C ATOM 42 CZ PHE A 3 16.802 -0.910 -0.902 1.00 7.90 C ATOM 0 H PHE A 3 14.548 -0.718 -4.748 1.00 7.41 H new ATOM 0 HA PHE A 3 13.038 -2.964 -5.323 1.00 7.58 H new ATOM 0 HB2 PHE A 3 14.616 -4.084 -3.699 1.00 7.90 H new ATOM 0 HB3 PHE A 3 15.418 -3.092 -4.900 1.00 7.90 H new ATOM 0 HD1 PHE A 3 16.421 -0.906 -4.251 1.00 7.93 H new ATOM 0 HD2 PHE A 3 14.717 -3.518 -1.346 1.00 7.41 H new ATOM 0 HE1 PHE A 3 17.583 0.319 -2.465 1.00 8.05 H new ATOM 0 HE2 PHE A 3 15.882 -2.296 0.440 1.00 7.55 H new ATOM 0 HZ PHE A 3 17.311 -0.370 -0.118 1.00 7.90 H new ATOM 52 N SER A 4 12.290 -1.770 -2.381 1.00 6.78 N ATOM 53 CA SER A 4 11.319 -1.893 -1.304 1.00 6.66 C ATOM 54 C SER A 4 10.536 -0.596 -1.128 1.00 5.87 C ATOM 55 O SER A 4 9.865 -0.397 -0.119 1.00 6.04 O ATOM 56 CB SER A 4 12.021 -2.260 0.005 1.00 7.24 C ATOM 57 OG SER A 4 12.706 -3.500 -0.103 1.00 7.87 O ATOM 0 H SER A 4 12.879 -0.939 -2.330 1.00 6.78 H new ATOM 0 HA SER A 4 10.620 -2.686 -1.568 1.00 6.66 H new ATOM 0 HB2 SER A 4 12.728 -1.475 0.273 1.00 7.24 H new ATOM 0 HB3 SER A 4 11.287 -2.317 0.809 1.00 7.24 H new ATOM 0 HG SER A 4 13.146 -3.706 0.748 1.00 7.87 H new ATOM 63 N GLY A 5 10.603 0.276 -2.121 1.00 5.33 N ATOM 64 CA GLY A 5 9.938 1.556 -2.011 1.00 4.84 C ATOM 65 C GLY A 5 9.272 1.982 -3.302 1.00 4.13 C ATOM 66 O GLY A 5 9.089 3.173 -3.542 1.00 4.49 O ATOM 0 H GLY A 5 11.103 0.122 -2.997 1.00 5.33 H new ATOM 0 HA2 GLY A 5 9.189 1.505 -1.221 1.00 4.84 H new ATOM 0 HA3 GLY A 5 10.664 2.313 -1.714 1.00 4.84 H new ATOM 70 N GLY A 6 8.889 1.012 -4.129 1.00 3.56 N ATOM 71 CA GLY A 6 8.274 1.327 -5.409 1.00 3.26 C ATOM 72 C GLY A 6 6.765 1.482 -5.310 1.00 2.41 C ATOM 73 O GLY A 6 6.044 1.219 -6.270 1.00 2.70 O ATOM 0 H GLY A 6 8.993 0.016 -3.937 1.00 3.56 H new ATOM 0 HA2 GLY A 6 8.706 2.249 -5.798 1.00 3.26 H new ATOM 0 HA3 GLY A 6 8.508 0.539 -6.124 1.00 3.26 H new ATOM 77 N CYS A 7 6.290 1.913 -4.153 1.00 1.63 N ATOM 78 CA CYS A 7 4.864 2.053 -3.912 1.00 0.88 C ATOM 79 C CYS A 7 4.519 3.519 -3.658 1.00 0.58 C ATOM 80 O CYS A 7 4.987 4.115 -2.688 1.00 0.75 O ATOM 81 CB CYS A 7 4.470 1.167 -2.724 1.00 0.51 C ATOM 82 SG CYS A 7 5.079 -0.538 -2.884 1.00 1.33 S ATOM 0 H CYS A 7 6.877 2.174 -3.360 1.00 1.63 H new ATOM 0 HA CYS A 7 4.301 1.730 -4.788 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.862 1.603 -1.805 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.384 1.153 -2.632 1.00 0.51 H new ATOM 87 N VAL A 8 3.738 4.100 -4.566 1.00 0.59 N ATOM 88 CA VAL A 8 3.419 5.528 -4.517 1.00 0.57 C ATOM 89 C VAL A 8 2.345 5.849 -3.477 1.00 0.57 C ATOM 90 O VAL A 8 1.953 4.991 -2.691 1.00 0.65 O ATOM 91 CB VAL A 8 2.969 6.059 -5.898 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.102 5.978 -6.905 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.766 5.289 -6.405 1.00 0.96 C ATOM 0 H VAL A 8 3.312 3.603 -5.348 1.00 0.59 H new ATOM 0 HA VAL A 8 4.341 6.030 -4.224 1.00 0.57 H new ATOM 0 HB VAL A 8 2.687 7.105 -5.777 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.761 6.357 -7.868 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.942 6.578 -6.556 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.418 4.941 -7.015 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.467 5.680 -7.378 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.023 4.234 -6.501 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.941 5.398 -5.701 1.00 0.96 H new ATOM 103 N ALA A 9 1.873 7.095 -3.496 1.00 0.73 N ATOM 104 CA ALA A 9 0.927 7.597 -2.497 1.00 0.90 C ATOM 105 C ALA A 9 -0.361 6.770 -2.442 1.00 0.93 C ATOM 106 O ALA A 9 -0.927 6.568 -1.371 1.00 1.91 O ATOM 107 CB ALA A 9 0.601 9.058 -2.780 1.00 1.18 C ATOM 0 H ALA A 9 2.134 7.784 -4.202 1.00 0.73 H new ATOM 0 HA ALA A 9 1.406 7.508 -1.522 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.103 9.425 -2.033 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.516 9.650 -2.738 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.157 9.146 -3.772 1.00 1.18 H new ATOM 113 N GLY A 10 -0.817 6.290 -3.595 1.00 0.53 N ATOM 114 CA GLY A 10 -2.045 5.505 -3.637 1.00 0.42 C ATOM 115 C GLY A 10 -1.813 4.053 -3.268 1.00 0.35 C ATOM 116 O GLY A 10 -2.697 3.206 -3.430 1.00 0.46 O ATOM 0 H GLY A 10 -0.363 6.428 -4.498 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.775 5.939 -2.953 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.474 5.559 -4.638 1.00 0.42 H new ATOM 120 N TYR A 11 -0.620 3.764 -2.773 1.00 0.31 N ATOM 121 CA TYR A 11 -0.248 2.408 -2.420 1.00 0.30 C ATOM 122 C TYR A 11 0.329 2.326 -1.019 1.00 0.38 C ATOM 123 O TYR A 11 1.044 3.214 -0.553 1.00 0.60 O ATOM 124 CB TYR A 11 0.764 1.838 -3.422 1.00 0.31 C ATOM 125 CG TYR A 11 0.152 1.433 -4.741 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.512 0.223 -4.878 1.00 0.31 C ATOM 127 CD2 TYR A 11 0.242 2.263 -5.850 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.070 -0.149 -6.084 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.314 1.901 -7.057 1.00 0.51 C ATOM 130 CZ TYR A 11 -0.974 0.681 -7.164 1.00 0.38 C ATOM 131 OH TYR A 11 -1.515 0.324 -8.374 1.00 0.50 O ATOM 0 H TYR A 11 0.110 4.457 -2.607 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.161 1.814 -2.451 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.539 2.582 -3.605 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.253 0.971 -2.977 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.594 -0.438 -4.028 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.757 3.209 -5.765 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.582 -1.096 -6.174 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.238 2.557 -7.911 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.353 1.036 -9.028 1.00 0.50 H new ATOM 141 N MET A 12 -0.020 1.251 -0.352 1.00 0.41 N ATOM 142 CA MET A 12 0.570 0.883 0.914 1.00 0.48 C ATOM 143 C MET A 12 1.514 -0.283 0.669 1.00 0.45 C ATOM 144 O MET A 12 1.129 -1.270 0.042 1.00 0.59 O ATOM 145 CB MET A 12 -0.528 0.511 1.915 1.00 0.57 C ATOM 146 CG MET A 12 -1.518 -0.530 1.401 1.00 0.63 C ATOM 147 SD MET A 12 -2.903 -0.802 2.525 1.00 1.00 S ATOM 148 CE MET A 12 -2.036 -1.260 4.026 1.00 1.75 C ATOM 0 H MET A 12 -0.732 0.598 -0.678 1.00 0.41 H new ATOM 0 HA MET A 12 1.128 1.718 1.339 1.00 0.48 H new ATOM 0 HB2 MET A 12 -0.061 0.134 2.825 1.00 0.57 H new ATOM 0 HB3 MET A 12 -1.076 1.413 2.188 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.901 -0.211 0.432 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.995 -1.473 1.243 1.00 0.63 H new ATOM 0 HE1 MET A 12 -2.733 -1.728 4.721 1.00 1.75 H new ATOM 0 HE2 MET A 12 -1.237 -1.962 3.785 1.00 1.75 H new ATOM 0 HE3 MET A 12 -1.609 -0.369 4.486 1.00 1.75 H new ATOM 158 N ARG A 13 2.749 -0.172 1.126 1.00 0.52 N ATOM 159 CA ARG A 13 3.750 -1.173 0.788 1.00 0.53 C ATOM 160 C ARG A 13 3.803 -2.275 1.829 1.00 0.52 C ATOM 161 O ARG A 13 3.467 -2.070 2.992 1.00 0.83 O ATOM 162 CB ARG A 13 5.135 -0.551 0.620 1.00 0.72 C ATOM 163 CG ARG A 13 5.655 0.153 1.857 1.00 1.27 C ATOM 164 CD ARG A 13 7.173 0.147 1.883 1.00 1.36 C ATOM 165 NE ARG A 13 7.702 -1.212 1.992 1.00 1.42 N ATOM 166 CZ ARG A 13 8.749 -1.550 2.745 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.359 -0.643 3.498 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.178 -2.808 2.756 1.00 2.51 N ATOM 0 H ARG A 13 3.081 0.586 1.722 1.00 0.52 H new ATOM 0 HA ARG A 13 3.451 -1.608 -0.166 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.840 -1.333 0.337 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.103 0.162 -0.204 1.00 0.72 H new ATOM 0 HG2 ARG A 13 5.291 1.180 1.877 1.00 1.27 H new ATOM 0 HG3 ARG A 13 5.270 -0.339 2.750 1.00 1.27 H new ATOM 0 HD2 ARG A 13 7.555 0.616 0.976 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.526 0.744 2.724 1.00 1.36 H new ATOM 0 HE ARG A 13 7.240 -1.948 1.458 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.027 0.322 3.504 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.159 -0.911 4.071 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.706 -3.513 2.189 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.979 -3.069 3.331 1.00 2.51 H new ATOM 182 N THR A 14 4.233 -3.442 1.395 1.00 0.37 N ATOM 183 CA THR A 14 4.318 -4.598 2.263 1.00 0.48 C ATOM 184 C THR A 14 5.781 -4.885 2.609 1.00 0.43 C ATOM 185 O THR A 14 6.682 -4.322 1.984 1.00 0.39 O ATOM 186 CB THR A 14 3.686 -5.814 1.563 1.00 0.64 C ATOM 187 OG1 THR A 14 4.455 -6.155 0.401 1.00 0.67 O ATOM 188 CG2 THR A 14 2.250 -5.509 1.144 1.00 0.80 C ATOM 0 H THR A 14 4.532 -3.615 0.435 1.00 0.37 H new ATOM 0 HA THR A 14 3.775 -4.398 3.187 1.00 0.48 H new ATOM 0 HB THR A 14 3.679 -6.650 2.263 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.136 -5.636 -0.366 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.822 -6.382 0.651 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.658 -5.263 2.026 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.244 -4.664 0.456 1.00 0.80 H new ATOM 196 N PRO A 15 6.045 -5.752 3.605 1.00 0.58 N ATOM 197 CA PRO A 15 7.417 -6.146 3.971 1.00 0.62 C ATOM 198 C PRO A 15 8.117 -6.911 2.847 1.00 0.64 C ATOM 199 O PRO A 15 9.335 -7.102 2.867 1.00 0.83 O ATOM 200 CB PRO A 15 7.223 -7.046 5.193 1.00 0.81 C ATOM 201 CG PRO A 15 5.810 -7.516 5.106 1.00 1.15 C ATOM 202 CD PRO A 15 5.037 -6.400 4.464 1.00 0.81 C ATOM 0 HA PRO A 15 8.050 -5.280 4.166 1.00 0.62 H new ATOM 0 HB2 PRO A 15 7.919 -7.884 5.180 1.00 0.81 H new ATOM 0 HB3 PRO A 15 7.401 -6.498 6.119 1.00 0.81 H new ATOM 0 HG2 PRO A 15 5.739 -8.429 4.515 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.414 -7.745 6.095 1.00 1.15 H new ATOM 0 HD2 PRO A 15 4.193 -6.774 3.885 1.00 0.81 H new ATOM 0 HD3 PRO A 15 4.634 -5.710 5.205 1.00 0.81 H new ATOM 210 N ASP A 16 7.327 -7.338 1.867 1.00 0.61 N ATOM 211 CA ASP A 16 7.847 -8.022 0.690 1.00 0.75 C ATOM 212 C ASP A 16 8.425 -7.005 -0.286 1.00 0.71 C ATOM 213 O ASP A 16 9.292 -7.323 -1.099 1.00 0.95 O ATOM 214 CB ASP A 16 6.730 -8.791 -0.025 1.00 0.90 C ATOM 215 CG ASP A 16 6.112 -9.900 0.798 1.00 1.42 C ATOM 216 OD1 ASP A 16 5.589 -9.604 1.895 1.00 2.10 O ATOM 217 OD2 ASP A 16 6.195 -11.076 0.381 1.00 1.81 O ATOM 0 H ASP A 16 6.314 -7.220 1.867 1.00 0.61 H new ATOM 0 HA ASP A 16 8.620 -8.717 1.018 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.948 -8.089 -0.312 1.00 0.90 H new ATOM 0 HB3 ASP A 16 7.130 -9.217 -0.945 1.00 0.90 H new ATOM 222 N GLY A 17 7.937 -5.772 -0.183 1.00 0.52 N ATOM 223 CA GLY A 17 8.271 -4.749 -1.155 1.00 0.62 C ATOM 224 C GLY A 17 7.173 -4.605 -2.184 1.00 0.56 C ATOM 225 O GLY A 17 7.205 -3.715 -3.032 1.00 0.86 O ATOM 0 H GLY A 17 7.312 -5.463 0.562 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.427 -3.797 -0.648 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.208 -5.004 -1.650 1.00 0.62 H new ATOM 229 N ARG A 18 6.193 -5.495 -2.086 1.00 0.45 N ATOM 230 CA ARG A 18 5.046 -5.501 -2.980 1.00 0.49 C ATOM 231 C ARG A 18 4.038 -4.437 -2.549 1.00 0.38 C ATOM 232 O ARG A 18 3.780 -4.264 -1.360 1.00 0.50 O ATOM 233 CB ARG A 18 4.397 -6.890 -2.970 1.00 0.72 C ATOM 234 CG ARG A 18 5.268 -7.977 -3.588 1.00 1.54 C ATOM 235 CD ARG A 18 4.968 -9.351 -2.999 1.00 2.10 C ATOM 236 NE ARG A 18 3.553 -9.713 -3.095 1.00 2.61 N ATOM 237 CZ ARG A 18 2.978 -10.658 -2.346 1.00 3.23 C ATOM 238 NH1 ARG A 18 3.691 -11.323 -1.438 1.00 3.54 N ATOM 239 NH2 ARG A 18 1.690 -10.938 -2.503 1.00 3.91 N ATOM 0 H ARG A 18 6.173 -6.233 -1.383 1.00 0.45 H new ATOM 0 HA ARG A 18 5.376 -5.271 -3.993 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.163 -7.165 -1.941 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.451 -6.843 -3.510 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.108 -8.001 -4.666 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.319 -7.735 -3.428 1.00 1.54 H new ATOM 0 HD2 ARG A 18 5.566 -10.101 -3.516 1.00 2.10 H new ATOM 0 HD3 ARG A 18 5.272 -9.367 -1.952 1.00 2.10 H new ATOM 0 HE ARG A 18 2.974 -9.216 -3.772 1.00 2.61 H new ATOM 0 HH11 ARG A 18 4.681 -11.112 -1.312 1.00 3.54 H new ATOM 0 HH12 ARG A 18 3.247 -12.044 -0.869 1.00 3.54 H new ATOM 0 HH21 ARG A 18 1.139 -10.432 -3.196 1.00 3.91 H new ATOM 0 HH22 ARG A 18 1.252 -11.660 -1.931 1.00 3.91 H new ATOM 253 N CYS A 19 3.493 -3.711 -3.512 1.00 0.33 N ATOM 254 CA CYS A 19 2.547 -2.649 -3.226 1.00 0.36 C ATOM 255 C CYS A 19 1.123 -3.175 -3.145 1.00 0.39 C ATOM 256 O CYS A 19 0.727 -4.057 -3.907 1.00 0.56 O ATOM 257 CB CYS A 19 2.643 -1.588 -4.314 1.00 0.51 C ATOM 258 SG CYS A 19 4.355 -1.107 -4.691 1.00 0.57 S ATOM 0 H CYS A 19 3.692 -3.841 -4.504 1.00 0.33 H new ATOM 0 HA CYS A 19 2.797 -2.218 -2.256 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.169 -1.962 -5.221 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.084 -0.705 -4.003 1.00 0.51 H new ATOM 263 N LYS A 20 0.363 -2.620 -2.220 1.00 0.36 N ATOM 264 CA LYS A 20 -1.045 -2.915 -2.092 1.00 0.44 C ATOM 265 C LYS A 20 -1.811 -1.614 -2.217 1.00 0.37 C ATOM 266 O LYS A 20 -1.463 -0.632 -1.579 1.00 0.34 O ATOM 267 CB LYS A 20 -1.349 -3.564 -0.739 1.00 0.58 C ATOM 268 CG LYS A 20 -2.823 -3.883 -0.548 1.00 1.13 C ATOM 269 CD LYS A 20 -3.151 -4.189 0.904 1.00 1.45 C ATOM 270 CE LYS A 20 -4.607 -4.595 1.075 1.00 2.03 C ATOM 271 NZ LYS A 20 -4.931 -4.934 2.485 1.00 2.73 N ATOM 0 H LYS A 20 0.710 -1.949 -1.535 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.342 -3.615 -2.873 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.770 -4.482 -0.645 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.021 -2.897 0.059 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.424 -3.039 -0.886 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.094 -4.737 -1.169 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.505 -4.990 1.263 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.943 -3.312 1.517 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -5.251 -3.782 0.741 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.821 -5.453 0.438 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -5.933 -5.205 2.556 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.335 -5.727 2.797 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.752 -4.108 3.091 1.00 2.73 H new ATOM 285 N PRO A 21 -2.836 -1.564 -3.054 1.00 0.42 N ATOM 286 CA PRO A 21 -3.592 -0.334 -3.275 1.00 0.42 C ATOM 287 C PRO A 21 -4.533 0.002 -2.119 1.00 0.36 C ATOM 288 O PRO A 21 -5.335 -0.824 -1.682 1.00 0.36 O ATOM 289 CB PRO A 21 -4.364 -0.648 -4.544 1.00 0.53 C ATOM 290 CG PRO A 21 -4.594 -2.117 -4.473 1.00 0.57 C ATOM 291 CD PRO A 21 -3.344 -2.688 -3.864 1.00 0.53 C ATOM 0 HA PRO A 21 -2.950 0.543 -3.351 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.304 -0.099 -4.585 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.797 -0.376 -5.434 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.468 -2.349 -3.865 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.775 -2.535 -5.463 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.556 -3.565 -3.252 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.627 -2.996 -4.625 1.00 0.53 H new ATOM 299 N THR A 22 -4.456 1.242 -1.658 1.00 0.42 N ATOM 300 CA THR A 22 -5.242 1.702 -0.517 1.00 0.47 C ATOM 301 C THR A 22 -6.724 1.860 -0.869 1.00 0.38 C ATOM 302 O THR A 22 -7.517 2.368 -0.071 1.00 0.42 O ATOM 303 CB THR A 22 -4.701 3.045 0.005 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.564 3.970 -1.082 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.352 2.857 0.681 1.00 1.11 C ATOM 0 H THR A 22 -3.850 1.957 -2.061 1.00 0.42 H new ATOM 0 HA THR A 22 -5.152 0.941 0.258 1.00 0.47 H new ATOM 0 HB THR A 22 -5.408 3.438 0.736 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.221 4.823 -0.744 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.989 3.819 1.042 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.459 2.171 1.521 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.640 2.446 -0.035 1.00 1.11 H new ATOM 313 N PHE A 23 -7.110 1.396 -2.049 1.00 0.36 N ATOM 314 CA PHE A 23 -8.486 1.547 -2.482 1.00 0.43 C ATOM 315 C PHE A 23 -9.375 0.602 -1.687 1.00 0.34 C ATOM 316 O PHE A 23 -10.557 0.865 -1.492 1.00 0.43 O ATOM 317 CB PHE A 23 -8.638 1.351 -3.998 1.00 0.58 C ATOM 318 CG PHE A 23 -8.885 -0.062 -4.453 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.821 -0.909 -4.719 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.172 -0.549 -4.588 1.00 0.73 C ATOM 321 CE1 PHE A 23 -8.035 -2.213 -5.119 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.394 -1.855 -4.984 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.361 -2.654 -5.335 1.00 0.81 C ATOM 0 H PHE A 23 -6.499 0.920 -2.712 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.805 2.570 -2.283 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.462 1.974 -4.345 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.734 1.717 -4.485 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.810 -0.544 -4.612 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -11.012 0.097 -4.382 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.203 -2.886 -5.265 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.402 -2.241 -5.013 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.547 -3.622 -5.777 1.00 0.81 H new ATOM 333 N TYR A 24 -8.789 -0.481 -1.182 1.00 0.32 N ATOM 334 CA TYR A 24 -9.496 -1.363 -0.260 1.00 0.47 C ATOM 335 C TYR A 24 -9.793 -0.611 1.019 1.00 0.45 C ATOM 336 O TYR A 24 -10.820 -0.802 1.649 1.00 0.65 O ATOM 337 CB TYR A 24 -8.658 -2.588 0.091 1.00 0.90 C ATOM 338 CG TYR A 24 -8.297 -3.459 -1.080 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.250 -4.279 -1.669 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.013 -3.458 -1.603 1.00 0.70 C ATOM 341 CE1 TYR A 24 -8.936 -5.071 -2.746 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.691 -4.253 -2.682 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.610 -5.069 -3.227 1.00 2.37 C ATOM 344 OH TYR A 24 -7.339 -5.852 -4.323 1.00 3.35 O ATOM 0 H TYR A 24 -7.833 -0.767 -1.394 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.415 -1.690 -0.746 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.740 -2.256 0.576 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.204 -3.189 0.818 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.255 -4.294 -1.274 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.257 -2.827 -1.160 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.691 -5.684 -3.216 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.693 -4.220 -3.093 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.392 -5.766 -4.561 1.00 3.35 H new ATOM 354 N GLN A 25 -8.883 0.278 1.366 1.00 0.43 N ATOM 355 CA GLN A 25 -8.947 0.988 2.631 1.00 0.67 C ATOM 356 C GLN A 25 -9.978 2.106 2.561 1.00 0.70 C ATOM 357 O GLN A 25 -10.499 2.549 3.583 1.00 0.96 O ATOM 358 CB GLN A 25 -7.564 1.550 2.970 1.00 0.79 C ATOM 359 CG GLN A 25 -6.475 0.484 2.981 1.00 0.91 C ATOM 360 CD GLN A 25 -6.581 -0.446 4.174 1.00 1.32 C ATOM 361 OE1 GLN A 25 -5.993 -0.189 5.226 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.326 -1.529 4.023 1.00 2.12 N ATOM 0 H GLN A 25 -8.083 0.528 0.785 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.252 0.297 3.416 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.303 2.321 2.245 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.603 2.032 3.947 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.535 -0.101 2.063 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.498 0.968 2.988 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -7.796 -1.705 3.135 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -7.430 -2.188 4.794 1.00 2.12 H new ATOM 371 N LEU A 26 -10.278 2.563 1.353 1.00 0.59 N ATOM 372 CA LEU A 26 -11.321 3.564 1.181 1.00 0.83 C ATOM 373 C LEU A 26 -12.703 2.933 0.966 1.00 0.81 C ATOM 374 O LEU A 26 -13.719 3.567 1.235 1.00 1.07 O ATOM 375 CB LEU A 26 -10.971 4.532 0.046 1.00 1.04 C ATOM 376 CG LEU A 26 -10.538 3.905 -1.277 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.735 3.653 -2.174 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.524 4.792 -1.979 1.00 1.17 C ATOM 0 H LEU A 26 -9.823 2.263 0.491 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.375 4.133 2.109 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.839 5.163 -0.144 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -10.171 5.187 0.391 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.069 2.945 -1.061 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.400 3.206 -3.110 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.427 2.975 -1.675 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -12.239 4.597 -2.382 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -9.226 4.330 -2.920 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.969 5.767 -2.178 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.648 4.917 -1.343 1.00 1.17 H new ATOM 390 N ILE A 27 -12.750 1.690 0.496 1.00 0.57 N ATOM 391 CA ILE A 27 -14.038 1.022 0.291 1.00 0.65 C ATOM 392 C ILE A 27 -14.436 0.172 1.494 1.00 0.74 C ATOM 393 O ILE A 27 -15.584 0.211 1.939 1.00 1.01 O ATOM 394 CB ILE A 27 -14.061 0.148 -0.982 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.903 -0.854 -0.977 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.030 1.022 -2.234 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.785 -1.644 -2.257 1.00 1.59 C ATOM 0 H ILE A 27 -11.932 1.132 0.253 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.764 1.825 0.166 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.991 -0.421 -0.991 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.970 -0.318 -0.803 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.034 -1.545 -0.144 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.047 0.388 -3.121 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.900 1.679 -2.241 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.121 1.624 -2.235 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.944 -2.334 -2.183 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.703 -2.208 -2.423 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.622 -0.962 -3.092 1.00 1.59 H new ATOM 409 N THR A 28 -13.495 -0.587 2.023 1.00 0.76 N ATOM 410 CA THR A 28 -13.762 -1.446 3.158 1.00 1.06 C ATOM 411 C THR A 28 -12.976 -0.972 4.377 1.00 1.57 C ATOM 412 O THR A 28 -13.585 -0.327 5.259 1.00 2.06 O ATOM 413 CB THR A 28 -13.432 -2.927 2.848 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.090 -3.051 2.358 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.395 -3.490 1.814 1.00 1.54 C ATOM 416 OXT THR A 28 -11.755 -1.224 4.441 1.00 2.21 O ATOM 0 H THR A 28 -12.535 -0.625 1.682 1.00 0.76 H new ATOM 0 HA THR A 28 -14.829 -1.385 3.374 1.00 1.06 H new ATOM 0 HB THR A 28 -13.533 -3.491 3.775 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.633 -2.188 2.435 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.144 -4.531 1.612 1.00 1.54 H new ATOM 0 HG22 THR A 28 -15.414 -3.430 2.195 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.318 -2.913 0.893 1.00 1.54 H new TER 424 THR A 28