USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 Set 1.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.797 X(o=-0.8,f=-1.2) USER MOD Single : A 1 GLU N :NH3+ -124:sc= -0.022 (180deg=-0.365) 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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 151:sc= -0.339 (180deg=-1.19!) USER MOD Single : A 14 THR OG1 : rot 174:sc= 0.03 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 54:sc= 0.367 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.212 8.531 -0.876 1.00 10.97 N ATOM 2 CA GLU A 1 13.691 8.290 0.488 1.00 10.49 C ATOM 3 C GLU A 1 12.720 7.121 0.474 1.00 9.37 C ATOM 4 O GLU A 1 11.996 6.928 -0.501 1.00 9.20 O ATOM 5 CB GLU A 1 12.990 9.541 1.019 1.00 11.09 C ATOM 6 CG GLU A 1 13.931 10.718 1.229 1.00 11.64 C ATOM 7 CD GLU A 1 13.199 12.023 1.437 1.00 11.98 C ATOM 8 OE1 GLU A 1 12.818 12.662 0.437 1.00 12.12 O ATOM 9 OE2 GLU A 1 12.997 12.416 2.609 1.00 12.27 O ATOM 0 H1 GLU A 1 15.251 8.492 -0.863 1.00 10.97 H new ATOM 0 H2 GLU A 1 13.846 7.802 -1.521 1.00 10.97 H new ATOM 0 H3 GLU A 1 13.905 9.469 -1.204 1.00 10.97 H new ATOM 0 HA GLU A 1 14.528 8.052 1.144 1.00 10.49 H new ATOM 0 HB2 GLU A 1 12.205 9.833 0.321 1.00 11.09 H new ATOM 0 HB3 GLU A 1 12.503 9.302 1.964 1.00 11.09 H new ATOM 0 HG2 GLU A 1 14.565 10.521 2.093 1.00 11.64 H new ATOM 0 HG3 GLU A 1 14.589 10.810 0.365 1.00 11.64 H new ATOM 18 N ASN A 2 12.718 6.327 1.538 1.00 8.78 N ATOM 19 CA ASN A 2 11.732 5.262 1.680 1.00 7.79 C ATOM 20 C ASN A 2 10.541 5.759 2.480 1.00 7.65 C ATOM 21 O ASN A 2 9.449 5.197 2.404 1.00 8.01 O ATOM 22 CB ASN A 2 12.327 4.023 2.357 1.00 7.44 C ATOM 23 CG ASN A 2 13.260 3.245 1.450 1.00 7.71 C ATOM 24 OD1 ASN A 2 12.822 2.390 0.681 1.00 8.08 O ATOM 25 ND2 ASN A 2 14.548 3.524 1.543 1.00 7.83 N ATOM 0 H ASN A 2 13.382 6.399 2.309 1.00 8.78 H new ATOM 0 HA ASN A 2 11.410 4.976 0.679 1.00 7.79 H new ATOM 0 HB2 ASN A 2 12.870 4.329 3.251 1.00 7.44 H new ATOM 0 HB3 ASN A 2 11.518 3.370 2.683 1.00 7.44 H new ATOM 0 HD21 ASN A 2 15.222 3.023 0.964 1.00 7.83 H new ATOM 0 HD22 ASN A 2 14.869 4.241 2.194 1.00 7.83 H new ATOM 32 N PHE A 3 10.761 6.824 3.244 1.00 7.41 N ATOM 33 CA PHE A 3 9.706 7.430 4.040 1.00 7.58 C ATOM 34 C PHE A 3 8.821 8.303 3.152 1.00 7.13 C ATOM 35 O PHE A 3 8.912 9.528 3.160 1.00 7.38 O ATOM 36 CB PHE A 3 10.318 8.249 5.186 1.00 7.90 C ATOM 37 CG PHE A 3 9.313 8.774 6.178 1.00 7.64 C ATOM 38 CD1 PHE A 3 8.631 7.906 7.023 1.00 7.41 C ATOM 39 CD2 PHE A 3 9.058 10.131 6.270 1.00 7.93 C ATOM 40 CE1 PHE A 3 7.713 8.387 7.938 1.00 7.55 C ATOM 41 CE2 PHE A 3 8.139 10.617 7.184 1.00 8.05 C ATOM 42 CZ PHE A 3 7.469 9.744 8.017 1.00 7.90 C ATOM 0 H PHE A 3 11.667 7.286 3.327 1.00 7.41 H new ATOM 0 HA PHE A 3 9.086 6.647 4.476 1.00 7.58 H new ATOM 0 HB2 PHE A 3 11.042 7.629 5.714 1.00 7.90 H new ATOM 0 HB3 PHE A 3 10.867 9.090 4.763 1.00 7.90 H new ATOM 0 HD1 PHE A 3 8.820 6.844 6.964 1.00 7.41 H new ATOM 0 HD2 PHE A 3 9.582 10.818 5.622 1.00 7.93 H new ATOM 0 HE1 PHE A 3 7.188 7.704 8.589 1.00 7.55 H new ATOM 0 HE2 PHE A 3 7.947 11.678 7.245 1.00 8.05 H new ATOM 0 HZ PHE A 3 6.753 10.123 8.731 1.00 7.90 H new ATOM 52 N SER A 4 7.999 7.649 2.344 1.00 6.78 N ATOM 53 CA SER A 4 7.097 8.348 1.442 1.00 6.66 C ATOM 54 C SER A 4 5.662 7.860 1.643 1.00 5.87 C ATOM 55 O SER A 4 4.742 8.295 0.953 1.00 6.04 O ATOM 56 CB SER A 4 7.524 8.119 -0.011 1.00 7.24 C ATOM 57 OG SER A 4 8.900 8.424 -0.207 1.00 7.87 O ATOM 0 H SER A 4 7.939 6.632 2.295 1.00 6.78 H new ATOM 0 HA SER A 4 7.142 9.414 1.663 1.00 6.66 H new ATOM 0 HB2 SER A 4 7.338 7.081 -0.286 1.00 7.24 H new ATOM 0 HB3 SER A 4 6.916 8.737 -0.671 1.00 7.24 H new ATOM 0 HG SER A 4 9.140 8.265 -1.144 1.00 7.87 H new ATOM 63 N GLY A 5 5.483 6.948 2.593 1.00 5.33 N ATOM 64 CA GLY A 5 4.169 6.402 2.864 1.00 4.84 C ATOM 65 C GLY A 5 4.065 4.947 2.457 1.00 4.13 C ATOM 66 O GLY A 5 3.318 4.173 3.057 1.00 4.49 O ATOM 0 H GLY A 5 6.229 6.577 3.181 1.00 5.33 H new ATOM 0 HA2 GLY A 5 3.949 6.498 3.927 1.00 4.84 H new ATOM 0 HA3 GLY A 5 3.418 6.983 2.329 1.00 4.84 H new ATOM 70 N GLY A 6 4.818 4.567 1.437 1.00 3.56 N ATOM 71 CA GLY A 6 4.834 3.188 1.009 1.00 3.26 C ATOM 72 C GLY A 6 5.419 3.023 -0.373 1.00 2.41 C ATOM 73 O GLY A 6 6.637 2.970 -0.537 1.00 2.70 O ATOM 0 H GLY A 6 5.419 5.191 0.898 1.00 3.56 H new ATOM 0 HA2 GLY A 6 5.412 2.596 1.719 1.00 3.26 H new ATOM 0 HA3 GLY A 6 3.817 2.795 1.020 1.00 3.26 H new ATOM 77 N CYS A 7 4.549 2.949 -1.369 1.00 1.63 N ATOM 78 CA CYS A 7 4.971 2.764 -2.746 1.00 0.88 C ATOM 79 C CYS A 7 4.616 3.998 -3.570 1.00 0.58 C ATOM 80 O CYS A 7 5.392 4.949 -3.660 1.00 0.75 O ATOM 81 CB CYS A 7 4.298 1.521 -3.342 1.00 0.51 C ATOM 82 SG CYS A 7 4.930 1.017 -4.976 1.00 1.33 S ATOM 0 H CYS A 7 3.539 3.015 -1.246 1.00 1.63 H new ATOM 0 HA CYS A 7 6.052 2.623 -2.768 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.423 0.690 -2.648 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.228 1.709 -3.425 1.00 0.51 H new ATOM 87 N VAL A 8 3.440 3.964 -4.172 1.00 0.59 N ATOM 88 CA VAL A 8 2.932 5.074 -4.951 1.00 0.57 C ATOM 89 C VAL A 8 2.072 5.975 -4.053 1.00 0.57 C ATOM 90 O VAL A 8 1.871 5.658 -2.880 1.00 0.65 O ATOM 91 CB VAL A 8 2.116 4.545 -6.149 1.00 0.88 C ATOM 92 CG1 VAL A 8 1.964 5.613 -7.209 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.780 3.303 -6.737 1.00 0.96 C ATOM 0 H VAL A 8 2.811 3.162 -4.133 1.00 0.59 H new ATOM 0 HA VAL A 8 3.763 5.662 -5.341 1.00 0.57 H new ATOM 0 HB VAL A 8 1.122 4.274 -5.792 1.00 0.88 H new ATOM 0 HG11 VAL A 8 1.385 5.217 -8.044 1.00 1.16 H new ATOM 0 HG12 VAL A 8 1.448 6.475 -6.786 1.00 1.16 H new ATOM 0 HG13 VAL A 8 2.949 5.918 -7.562 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.193 2.942 -7.581 1.00 0.96 H new ATOM 0 HG22 VAL A 8 3.785 3.554 -7.075 1.00 0.96 H new ATOM 0 HG23 VAL A 8 2.837 2.526 -5.975 1.00 0.96 H new ATOM 103 N ALA A 9 1.558 7.080 -4.597 1.00 0.73 N ATOM 104 CA ALA A 9 0.732 8.013 -3.826 1.00 0.90 C ATOM 105 C ALA A 9 -0.498 7.328 -3.229 1.00 0.93 C ATOM 106 O ALA A 9 -0.945 7.680 -2.136 1.00 1.91 O ATOM 107 CB ALA A 9 0.310 9.183 -4.700 1.00 1.18 C ATOM 0 H ALA A 9 1.699 7.351 -5.570 1.00 0.73 H new ATOM 0 HA ALA A 9 1.337 8.380 -2.997 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.303 9.870 -4.117 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.196 9.705 -5.062 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.266 8.814 -5.549 1.00 1.18 H new ATOM 113 N GLY A 10 -1.036 6.354 -3.953 1.00 0.53 N ATOM 114 CA GLY A 10 -2.179 5.606 -3.462 1.00 0.42 C ATOM 115 C GLY A 10 -1.828 4.160 -3.186 1.00 0.35 C ATOM 116 O GLY A 10 -2.707 3.301 -3.063 1.00 0.46 O ATOM 0 H GLY A 10 -0.701 6.068 -4.873 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.552 6.070 -2.549 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.985 5.651 -4.195 1.00 0.42 H new ATOM 120 N TYR A 11 -0.535 3.891 -3.078 1.00 0.31 N ATOM 121 CA TYR A 11 -0.052 2.535 -2.898 1.00 0.30 C ATOM 122 C TYR A 11 0.820 2.426 -1.661 1.00 0.38 C ATOM 123 O TYR A 11 1.819 3.130 -1.519 1.00 0.60 O ATOM 124 CB TYR A 11 0.737 2.068 -4.120 1.00 0.31 C ATOM 125 CG TYR A 11 -0.101 1.379 -5.166 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.868 2.102 -6.068 1.00 0.46 C ATOM 127 CD2 TYR A 11 -0.123 -0.007 -5.247 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.635 1.462 -7.023 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.881 -0.653 -6.196 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.635 0.083 -7.082 1.00 0.38 C ATOM 131 OH TYR A 11 -2.393 -0.563 -8.032 1.00 0.50 O ATOM 0 H TYR A 11 0.199 4.599 -3.112 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.924 1.894 -2.773 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.229 2.929 -4.573 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.523 1.387 -3.793 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.866 3.181 -6.023 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.465 -0.588 -4.553 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -2.230 2.036 -7.718 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -0.885 -1.732 -6.246 1.00 0.35 H new ATOM 0 HH TYR A 11 -2.280 -1.532 -7.937 1.00 0.50 H new ATOM 141 N MET A 12 0.441 1.535 -0.780 1.00 0.41 N ATOM 142 CA MET A 12 1.234 1.231 0.391 1.00 0.48 C ATOM 143 C MET A 12 2.230 0.135 0.029 1.00 0.45 C ATOM 144 O MET A 12 2.157 -0.431 -1.067 1.00 0.59 O ATOM 145 CB MET A 12 0.319 0.805 1.548 1.00 0.57 C ATOM 146 CG MET A 12 -0.568 -0.389 1.224 1.00 0.63 C ATOM 147 SD MET A 12 0.275 -1.963 1.463 1.00 1.00 S ATOM 148 CE MET A 12 0.606 -1.907 3.218 1.00 1.75 C ATOM 0 H MET A 12 -0.424 0.999 -0.851 1.00 0.41 H new ATOM 0 HA MET A 12 1.784 2.112 0.720 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.934 0.564 2.415 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.312 1.648 1.829 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.457 -0.358 1.854 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.907 -0.316 0.191 1.00 0.63 H new ATOM 0 HE1 MET A 12 0.632 -2.921 3.616 1.00 1.75 H new ATOM 0 HE2 MET A 12 1.568 -1.424 3.392 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.180 -1.341 3.719 1.00 1.75 H new ATOM 158 N ARG A 13 3.170 -0.152 0.913 1.00 0.52 N ATOM 159 CA ARG A 13 4.161 -1.173 0.629 1.00 0.53 C ATOM 160 C ARG A 13 4.179 -2.212 1.733 1.00 0.52 C ATOM 161 O ARG A 13 4.203 -1.872 2.914 1.00 0.83 O ATOM 162 CB ARG A 13 5.548 -0.560 0.477 1.00 0.72 C ATOM 163 CG ARG A 13 6.367 -1.203 -0.629 1.00 1.27 C ATOM 164 CD ARG A 13 7.844 -1.226 -0.293 1.00 1.36 C ATOM 165 NE ARG A 13 8.134 -2.200 0.760 1.00 1.42 N ATOM 166 CZ ARG A 13 9.246 -2.196 1.497 1.00 2.00 C ATOM 167 NH1 ARG A 13 10.150 -1.236 1.346 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.437 -3.140 2.414 1.00 2.51 N ATOM 0 H ARG A 13 3.267 0.301 1.822 1.00 0.52 H new ATOM 0 HA ARG A 13 3.888 -1.653 -0.311 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.447 0.506 0.273 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.086 -0.654 1.421 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.016 -2.221 -0.796 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.214 -0.656 -1.560 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.419 -1.471 -1.186 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.162 -0.234 0.028 1.00 1.36 H new ATOM 0 HE ARG A 13 7.443 -2.928 0.942 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.997 -0.494 0.663 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.998 -1.240 1.913 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.734 -3.866 2.553 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.287 -3.138 2.978 1.00 2.51 H new ATOM 182 N THR A 14 4.167 -3.470 1.340 1.00 0.37 N ATOM 183 CA THR A 14 4.154 -4.560 2.287 1.00 0.48 C ATOM 184 C THR A 14 5.581 -4.965 2.658 1.00 0.43 C ATOM 185 O THR A 14 6.543 -4.534 2.009 1.00 0.39 O ATOM 186 CB THR A 14 3.399 -5.766 1.690 1.00 0.64 C ATOM 187 OG1 THR A 14 4.132 -6.312 0.583 1.00 0.67 O ATOM 188 CG2 THR A 14 2.011 -5.343 1.222 1.00 0.80 C ATOM 0 H THR A 14 4.166 -3.761 0.362 1.00 0.37 H new ATOM 0 HA THR A 14 3.642 -4.230 3.191 1.00 0.48 H new ATOM 0 HB THR A 14 3.299 -6.526 2.464 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.695 -7.133 0.274 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.490 -6.204 0.803 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.445 -4.953 2.068 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.104 -4.569 0.460 1.00 0.80 H new ATOM 196 N PRO A 15 5.744 -5.793 3.710 1.00 0.58 N ATOM 197 CA PRO A 15 7.054 -6.322 4.117 1.00 0.62 C ATOM 198 C PRO A 15 7.676 -7.195 3.032 1.00 0.64 C ATOM 199 O PRO A 15 8.880 -7.446 3.032 1.00 0.83 O ATOM 200 CB PRO A 15 6.743 -7.155 5.371 1.00 0.81 C ATOM 201 CG PRO A 15 5.285 -7.446 5.289 1.00 1.15 C ATOM 202 CD PRO A 15 4.666 -6.265 4.598 1.00 0.81 C ATOM 0 HA PRO A 15 7.777 -5.527 4.299 1.00 0.62 H new ATOM 0 HB2 PRO A 15 7.328 -8.074 5.389 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.985 -6.605 6.280 1.00 0.81 H new ATOM 0 HG2 PRO A 15 5.101 -8.365 4.732 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.858 -7.585 6.282 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.776 -6.548 4.036 1.00 0.81 H new ATOM 0 HD3 PRO A 15 4.363 -5.496 5.308 1.00 0.81 H new ATOM 210 N ASP A 16 6.842 -7.628 2.093 1.00 0.61 N ATOM 211 CA ASP A 16 7.284 -8.452 0.970 1.00 0.75 C ATOM 212 C ASP A 16 7.923 -7.579 -0.106 1.00 0.71 C ATOM 213 O ASP A 16 8.585 -8.069 -1.023 1.00 0.95 O ATOM 214 CB ASP A 16 6.083 -9.224 0.400 1.00 0.90 C ATOM 215 CG ASP A 16 6.413 -10.045 -0.835 1.00 1.42 C ATOM 216 OD1 ASP A 16 7.049 -11.112 -0.697 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.993 -9.653 -1.947 1.00 2.10 O ATOM 0 H ASP A 16 5.844 -7.420 2.087 1.00 0.61 H new ATOM 0 HA ASP A 16 8.032 -9.165 1.316 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.690 -9.886 1.171 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.292 -8.516 0.154 1.00 0.90 H new ATOM 222 N GLY A 17 7.733 -6.272 0.032 1.00 0.52 N ATOM 223 CA GLY A 17 8.220 -5.338 -0.959 1.00 0.62 C ATOM 224 C GLY A 17 7.228 -5.177 -2.086 1.00 0.56 C ATOM 225 O GLY A 17 7.563 -4.689 -3.165 1.00 0.86 O ATOM 0 H GLY A 17 7.247 -5.843 0.819 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.405 -4.371 -0.492 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.173 -5.688 -1.356 1.00 0.62 H new ATOM 229 N ARG A 18 6.001 -5.587 -1.820 1.00 0.45 N ATOM 230 CA ARG A 18 4.947 -5.562 -2.813 1.00 0.49 C ATOM 231 C ARG A 18 4.102 -4.305 -2.625 1.00 0.38 C ATOM 232 O ARG A 18 3.819 -3.903 -1.495 1.00 0.50 O ATOM 233 CB ARG A 18 4.094 -6.826 -2.665 1.00 0.72 C ATOM 234 CG ARG A 18 3.221 -7.145 -3.868 1.00 1.54 C ATOM 235 CD ARG A 18 2.594 -8.524 -3.743 1.00 2.10 C ATOM 236 NE ARG A 18 3.604 -9.544 -3.442 1.00 2.61 N ATOM 237 CZ ARG A 18 3.470 -10.841 -3.700 1.00 3.23 C ATOM 238 NH1 ARG A 18 2.358 -11.307 -4.252 1.00 3.54 N ATOM 239 NH2 ARG A 18 4.453 -11.678 -3.389 1.00 3.91 N ATOM 0 H ARG A 18 5.709 -5.946 -0.911 1.00 0.45 H new ATOM 0 HA ARG A 18 5.371 -5.541 -3.817 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.753 -7.673 -2.476 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.456 -6.717 -1.788 1.00 0.72 H new ATOM 0 HG2 ARG A 18 2.437 -6.393 -3.961 1.00 1.54 H new ATOM 0 HG3 ARG A 18 3.819 -7.096 -4.778 1.00 1.54 H new ATOM 0 HD2 ARG A 18 1.840 -8.513 -2.956 1.00 2.10 H new ATOM 0 HD3 ARG A 18 2.082 -8.779 -4.671 1.00 2.10 H new ATOM 0 HE ARG A 18 4.472 -9.236 -3.003 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.597 -10.669 -4.482 1.00 3.54 H new ATOM 0 HH12 ARG A 18 2.264 -12.304 -4.446 1.00 3.54 H new ATOM 0 HH21 ARG A 18 5.305 -11.325 -2.954 1.00 3.91 H new ATOM 0 HH22 ARG A 18 4.356 -12.674 -3.585 1.00 3.91 H new ATOM 253 N CYS A 19 3.730 -3.667 -3.725 1.00 0.33 N ATOM 254 CA CYS A 19 2.916 -2.462 -3.659 1.00 0.36 C ATOM 255 C CYS A 19 1.441 -2.828 -3.661 1.00 0.39 C ATOM 256 O CYS A 19 0.964 -3.525 -4.558 1.00 0.56 O ATOM 257 CB CYS A 19 3.248 -1.532 -4.829 1.00 0.51 C ATOM 258 SG CYS A 19 4.998 -1.012 -4.872 1.00 0.57 S ATOM 0 H CYS A 19 3.977 -3.962 -4.670 1.00 0.33 H new ATOM 0 HA CYS A 19 3.139 -1.934 -2.731 1.00 0.36 H new ATOM 0 HB2 CYS A 19 3.004 -2.036 -5.764 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.615 -0.646 -4.770 1.00 0.51 H new ATOM 263 N LYS A 20 0.736 -2.365 -2.643 1.00 0.36 N ATOM 264 CA LYS A 20 -0.669 -2.678 -2.467 1.00 0.44 C ATOM 265 C LYS A 20 -1.474 -1.385 -2.388 1.00 0.37 C ATOM 266 O LYS A 20 -1.105 -0.462 -1.676 1.00 0.34 O ATOM 267 CB LYS A 20 -0.848 -3.496 -1.188 1.00 0.58 C ATOM 268 CG LYS A 20 -2.282 -3.890 -0.884 1.00 1.13 C ATOM 269 CD LYS A 20 -2.383 -4.511 0.499 1.00 1.45 C ATOM 270 CE LYS A 20 -3.730 -5.172 0.745 1.00 2.03 C ATOM 271 NZ LYS A 20 -4.786 -4.192 1.110 1.00 2.73 N ATOM 0 H LYS A 20 1.122 -1.762 -1.917 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.027 -3.262 -3.315 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.245 -4.401 -1.264 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.457 -2.922 -0.348 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -2.926 -3.013 -0.943 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.637 -4.597 -1.633 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -1.592 -5.251 0.620 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.217 -3.741 1.252 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.035 -5.713 -0.151 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -3.630 -5.908 1.543 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -5.684 -4.692 1.267 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.511 -3.693 1.980 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.903 -3.504 0.339 1.00 2.73 H new ATOM 285 N PRO A 21 -2.568 -1.282 -3.132 1.00 0.42 N ATOM 286 CA PRO A 21 -3.376 -0.070 -3.150 1.00 0.42 C ATOM 287 C PRO A 21 -4.341 0.027 -1.973 1.00 0.36 C ATOM 288 O PRO A 21 -5.125 -0.887 -1.709 1.00 0.36 O ATOM 289 CB PRO A 21 -4.131 -0.199 -4.452 1.00 0.53 C ATOM 290 CG PRO A 21 -4.320 -1.668 -4.625 1.00 0.57 C ATOM 291 CD PRO A 21 -3.098 -2.317 -4.035 1.00 0.53 C ATOM 0 HA PRO A 21 -2.767 0.830 -3.068 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.087 0.323 -4.411 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.569 0.230 -5.282 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.224 -2.007 -4.119 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.428 -1.926 -5.679 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.348 -3.231 -3.496 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.375 -2.588 -4.805 1.00 0.53 H new ATOM 299 N THR A 22 -4.311 1.163 -1.303 1.00 0.42 N ATOM 300 CA THR A 22 -5.115 1.384 -0.113 1.00 0.47 C ATOM 301 C THR A 22 -6.584 1.649 -0.439 1.00 0.38 C ATOM 302 O THR A 22 -7.364 2.027 0.435 1.00 0.42 O ATOM 303 CB THR A 22 -4.550 2.567 0.688 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.170 3.622 -0.207 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.348 2.145 1.506 1.00 1.11 C ATOM 0 H THR A 22 -3.730 1.959 -1.567 1.00 0.42 H new ATOM 0 HA THR A 22 -5.068 0.469 0.478 1.00 0.47 H new ATOM 0 HB THR A 22 -5.326 2.919 1.367 1.00 0.70 H new ATOM 0 HG1 THR A 22 -3.812 4.375 0.308 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.968 3.001 2.063 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.640 1.359 2.203 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.569 1.770 0.842 1.00 1.11 H new ATOM 313 N PHE A 23 -6.986 1.403 -1.680 1.00 0.36 N ATOM 314 CA PHE A 23 -8.338 1.753 -2.092 1.00 0.43 C ATOM 315 C PHE A 23 -9.345 0.779 -1.487 1.00 0.34 C ATOM 316 O PHE A 23 -10.504 1.120 -1.279 1.00 0.43 O ATOM 317 CB PHE A 23 -8.464 1.839 -3.619 1.00 0.58 C ATOM 318 CG PHE A 23 -8.694 0.528 -4.326 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.629 -0.246 -4.747 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.986 0.084 -4.587 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.840 -1.437 -5.410 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.202 -1.107 -5.253 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.127 -1.869 -5.664 1.00 0.81 C ATOM 0 H PHE A 23 -6.410 0.973 -2.403 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.564 2.749 -1.710 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.287 2.512 -3.861 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.555 2.291 -4.016 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.619 0.086 -4.554 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.830 0.677 -4.266 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -6.998 -2.032 -5.731 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.210 -1.441 -5.452 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.292 -2.801 -6.183 1.00 0.81 H new ATOM 333 N TYR A 24 -8.883 -0.429 -1.175 1.00 0.32 N ATOM 334 CA TYR A 24 -9.689 -1.392 -0.424 1.00 0.47 C ATOM 335 C TYR A 24 -9.974 -0.858 0.955 1.00 0.45 C ATOM 336 O TYR A 24 -11.017 -1.119 1.531 1.00 0.65 O ATOM 337 CB TYR A 24 -8.951 -2.707 -0.257 1.00 0.90 C ATOM 338 CG TYR A 24 -8.684 -3.411 -1.546 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.705 -4.044 -2.235 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.408 -3.446 -2.073 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.461 -4.698 -3.419 1.00 2.25 C ATOM 342 CE2 TYR A 24 -7.150 -4.094 -3.254 1.00 1.56 C ATOM 343 CZ TYR A 24 -8.176 -4.722 -3.928 1.00 2.37 C ATOM 344 OH TYR A 24 -7.917 -5.373 -5.108 1.00 3.35 O ATOM 0 H TYR A 24 -7.955 -0.766 -1.430 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.612 -1.551 -0.982 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -8.003 -2.520 0.248 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.534 -3.362 0.391 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.708 -4.023 -1.836 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.602 -2.956 -1.548 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -10.266 -5.188 -3.947 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -6.147 -4.112 -3.654 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.964 -5.293 -5.324 1.00 3.35 H new ATOM 354 N GLN A 25 -9.019 -0.113 1.468 1.00 0.43 N ATOM 355 CA GLN A 25 -9.101 0.420 2.813 1.00 0.67 C ATOM 356 C GLN A 25 -10.011 1.644 2.825 1.00 0.70 C ATOM 357 O GLN A 25 -10.513 2.065 3.869 1.00 0.96 O ATOM 358 CB GLN A 25 -7.697 0.781 3.303 1.00 0.79 C ATOM 359 CG GLN A 25 -6.644 -0.253 2.922 1.00 0.91 C ATOM 360 CD GLN A 25 -6.879 -1.615 3.550 1.00 1.32 C ATOM 361 OE1 GLN A 25 -6.552 -2.640 2.953 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.434 -1.637 4.753 1.00 2.12 N ATOM 0 H GLN A 25 -8.167 0.140 0.968 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.523 -0.329 3.483 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.413 1.749 2.890 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.714 0.890 4.387 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.627 -0.360 1.837 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.662 0.112 3.222 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -7.690 -0.763 5.213 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -7.605 -2.528 5.219 1.00 2.12 H new ATOM 371 N LEU A 26 -10.193 2.222 1.644 1.00 0.59 N ATOM 372 CA LEU A 26 -11.147 3.307 1.448 1.00 0.83 C ATOM 373 C LEU A 26 -12.553 2.735 1.268 1.00 0.81 C ATOM 374 O LEU A 26 -13.541 3.293 1.753 1.00 1.07 O ATOM 375 CB LEU A 26 -10.769 4.121 0.208 1.00 1.04 C ATOM 376 CG LEU A 26 -9.277 4.415 0.051 1.00 0.91 C ATOM 377 CD1 LEU A 26 -9.017 5.169 -1.243 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.743 5.187 1.245 1.00 1.17 C ATOM 0 H LEU A 26 -9.687 1.954 0.800 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.126 3.955 2.324 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.112 3.585 -0.677 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -11.308 5.068 0.237 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.746 3.464 0.007 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -7.950 5.370 -1.339 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -9.350 4.567 -2.088 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -9.564 6.112 -1.231 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.680 5.382 1.106 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.277 6.133 1.335 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.889 4.601 2.152 1.00 1.17 H new ATOM 390 N ILE A 27 -12.626 1.611 0.568 1.00 0.57 N ATOM 391 CA ILE A 27 -13.896 0.972 0.252 1.00 0.65 C ATOM 392 C ILE A 27 -14.421 0.161 1.436 1.00 0.74 C ATOM 393 O ILE A 27 -15.481 0.459 1.984 1.00 1.01 O ATOM 394 CB ILE A 27 -13.750 0.047 -0.982 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.400 0.856 -2.233 1.00 0.97 C ATOM 396 CG2 ILE A 27 -15.010 -0.765 -1.223 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.424 1.916 -2.595 1.00 1.59 C ATOM 0 H ILE A 27 -11.810 1.118 0.205 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.611 1.763 0.028 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.935 -0.646 -0.772 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.434 1.337 -2.082 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.288 0.172 -3.075 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.871 -1.402 -2.096 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.216 -1.385 -0.351 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.850 -0.091 -1.395 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -14.100 2.443 -3.492 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.388 1.442 -2.780 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.520 2.625 -1.773 1.00 1.59 H new ATOM 409 N THR A 28 -13.668 -0.852 1.831 1.00 0.76 N ATOM 410 CA THR A 28 -14.089 -1.759 2.886 1.00 1.06 C ATOM 411 C THR A 28 -13.136 -1.695 4.082 1.00 1.57 C ATOM 412 O THR A 28 -12.210 -2.532 4.154 1.00 2.06 O ATOM 413 CB THR A 28 -14.161 -3.207 2.360 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.947 -3.534 1.674 1.00 2.14 O ATOM 415 CG2 THR A 28 -15.340 -3.396 1.419 1.00 1.54 C ATOM 416 OXT THR A 28 -13.304 -0.799 4.936 1.00 2.21 O ATOM 0 H THR A 28 -12.754 -1.068 1.433 1.00 0.76 H new ATOM 0 HA THR A 28 -15.081 -1.446 3.213 1.00 1.06 H new ATOM 0 HB THR A 28 -14.295 -3.869 3.215 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.182 -3.352 2.258 1.00 2.14 H new ATOM 0 HG21 THR A 28 -15.362 -4.427 1.066 1.00 1.54 H new ATOM 0 HG22 THR A 28 -16.267 -3.173 1.948 1.00 1.54 H new ATOM 0 HG23 THR A 28 -15.237 -2.723 0.568 1.00 1.54 H new TER 424 THR A 28