USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -159:sc= -0.0774 (180deg=-0.527) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 12 MET CE :methyl 179:sc= -0.979 (180deg=-1.01) USER MOD Single : A 13 ASN : amide:sc= -0.429 K(o=-0.43,f=-1.1) USER MOD Single : A 16 HIS : no HD1:sc= -0.346 X(o=-0.35,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 0.653 (180deg=0.392) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.477 7.684 -4.963 1.00 2.47 N ATOM 2 CA CYS A 1 4.024 6.512 -4.244 1.00 1.93 C ATOM 3 C CYS A 1 5.312 6.036 -4.906 1.00 1.58 C ATOM 4 O CYS A 1 5.300 5.570 -6.044 1.00 1.55 O ATOM 5 CB CYS A 1 2.988 5.385 -4.228 1.00 1.88 C ATOM 6 SG CYS A 1 3.531 3.875 -3.369 1.00 1.92 S ATOM 0 H1 CYS A 1 2.600 7.997 -4.500 1.00 2.47 H new ATOM 0 H2 CYS A 1 4.172 8.457 -4.946 1.00 2.47 H new ATOM 0 H3 CYS A 1 3.274 7.423 -5.949 1.00 2.47 H new ATOM 0 HA CYS A 1 4.251 6.801 -3.218 1.00 1.93 H new ATOM 0 HB2 CYS A 1 2.078 5.751 -3.753 1.00 1.88 H new ATOM 0 HB3 CYS A 1 2.730 5.131 -5.256 1.00 1.88 H new ATOM 13 N SER A 2 6.426 6.170 -4.200 1.00 1.47 N ATOM 14 CA SER A 2 7.718 5.762 -4.731 1.00 1.23 C ATOM 15 C SER A 2 8.433 4.813 -3.772 1.00 0.96 C ATOM 16 O SER A 2 8.860 5.217 -2.688 1.00 1.05 O ATOM 17 CB SER A 2 8.595 6.992 -4.982 1.00 1.47 C ATOM 18 OG SER A 2 7.951 7.927 -5.835 1.00 1.60 O ATOM 0 H SER A 2 6.461 6.558 -3.257 1.00 1.47 H new ATOM 0 HA SER A 2 7.544 5.238 -5.671 1.00 1.23 H new ATOM 0 HB2 SER A 2 8.834 7.470 -4.032 1.00 1.47 H new ATOM 0 HB3 SER A 2 9.539 6.681 -5.429 1.00 1.47 H new ATOM 0 HG SER A 2 8.536 8.701 -5.974 1.00 1.60 H new ATOM 24 N CYS A 3 8.551 3.552 -4.162 1.00 0.70 N ATOM 25 CA CYS A 3 9.288 2.582 -3.376 1.00 0.48 C ATOM 26 C CYS A 3 10.375 1.920 -4.219 1.00 0.65 C ATOM 27 O CYS A 3 10.131 0.948 -4.929 1.00 0.87 O ATOM 28 CB CYS A 3 8.337 1.537 -2.790 1.00 0.61 C ATOM 29 SG CYS A 3 7.164 0.813 -3.983 1.00 0.95 S ATOM 0 H CYS A 3 8.144 3.179 -5.020 1.00 0.70 H new ATOM 0 HA CYS A 3 9.773 3.102 -2.550 1.00 0.48 H new ATOM 0 HB2 CYS A 3 8.929 0.734 -2.351 1.00 0.61 H new ATOM 0 HB3 CYS A 3 7.771 1.996 -1.979 1.00 0.61 H new ATOM 34 N THR A 4 11.571 2.480 -4.158 1.00 0.95 N ATOM 35 CA THR A 4 12.707 1.940 -4.898 1.00 1.37 C ATOM 36 C THR A 4 13.921 1.829 -3.984 1.00 1.34 C ATOM 37 O THR A 4 14.803 0.991 -4.169 1.00 1.80 O ATOM 38 CB THR A 4 13.026 2.785 -6.151 1.00 1.87 C ATOM 39 OG1 THR A 4 14.086 2.186 -6.903 1.00 2.23 O ATOM 40 CG2 THR A 4 13.407 4.207 -5.774 1.00 1.90 C ATOM 0 H THR A 4 11.784 3.309 -3.604 1.00 0.95 H new ATOM 0 HA THR A 4 12.441 0.942 -5.247 1.00 1.37 H new ATOM 0 HB THR A 4 12.125 2.819 -6.764 1.00 1.87 H new ATOM 0 HG1 THR A 4 14.275 2.732 -7.694 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.626 4.777 -6.677 1.00 1.90 H new ATOM 0 HG22 THR A 4 12.580 4.676 -5.241 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.289 4.190 -5.133 1.00 1.90 H new ATOM 48 N ASP A 5 13.928 2.682 -2.984 1.00 1.13 N ATOM 49 CA ASP A 5 14.859 2.599 -1.868 1.00 1.23 C ATOM 50 C ASP A 5 14.194 1.785 -0.771 1.00 1.01 C ATOM 51 O ASP A 5 14.522 1.892 0.412 1.00 1.21 O ATOM 52 CB ASP A 5 15.183 4.003 -1.354 1.00 1.49 C ATOM 53 CG ASP A 5 13.969 4.693 -0.756 1.00 1.94 C ATOM 54 OD1 ASP A 5 12.959 4.865 -1.476 1.00 2.82 O ATOM 55 OD2 ASP A 5 14.018 5.072 0.434 1.00 2.06 O ATOM 0 H ASP A 5 13.280 3.466 -2.917 1.00 1.13 H new ATOM 0 HA ASP A 5 15.790 2.127 -2.181 1.00 1.23 H new ATOM 0 HB2 ASP A 5 15.969 3.940 -0.602 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.574 4.606 -2.173 1.00 1.49 H new ATOM 60 N MET A 6 13.270 0.947 -1.209 1.00 0.76 N ATOM 61 CA MET A 6 12.338 0.267 -0.334 1.00 0.60 C ATOM 62 C MET A 6 11.981 -1.097 -0.917 1.00 0.63 C ATOM 63 O MET A 6 11.957 -1.265 -2.140 1.00 0.75 O ATOM 64 CB MET A 6 11.083 1.138 -0.188 1.00 0.50 C ATOM 65 CG MET A 6 9.948 0.483 0.569 1.00 0.42 C ATOM 66 SD MET A 6 8.546 1.590 0.821 1.00 1.06 S ATOM 67 CE MET A 6 9.256 2.819 1.913 1.00 0.98 C ATOM 0 H MET A 6 13.147 0.719 -2.195 1.00 0.76 H new ATOM 0 HA MET A 6 12.787 0.109 0.647 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.355 2.063 0.320 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.729 1.412 -1.182 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.615 -0.400 0.023 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.313 0.140 1.537 1.00 0.42 H new ATOM 0 HE1 MET A 6 8.458 3.337 2.445 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.914 2.330 2.632 1.00 0.98 H new ATOM 0 HE3 MET A 6 9.829 3.538 1.328 1.00 0.98 H new ATOM 77 N SER A 7 11.701 -2.064 -0.051 1.00 0.69 N ATOM 78 CA SER A 7 11.389 -3.405 -0.474 1.00 0.85 C ATOM 79 C SER A 7 9.945 -3.499 -0.942 1.00 0.85 C ATOM 80 O SER A 7 9.227 -2.499 -1.025 1.00 1.44 O ATOM 81 CB SER A 7 11.625 -4.377 0.685 1.00 1.10 C ATOM 82 OG SER A 7 10.822 -4.036 1.805 1.00 1.67 O ATOM 0 H SER A 7 11.686 -1.931 0.960 1.00 0.69 H new ATOM 0 HA SER A 7 12.039 -3.668 -1.309 1.00 0.85 H new ATOM 0 HB2 SER A 7 11.396 -5.393 0.365 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.677 -4.362 0.969 1.00 1.10 H new ATOM 0 HG SER A 7 10.988 -4.671 2.532 1.00 1.67 H new ATOM 88 N ASP A 8 9.526 -4.711 -1.214 1.00 0.60 N ATOM 89 CA ASP A 8 8.178 -4.975 -1.706 1.00 0.55 C ATOM 90 C ASP A 8 7.176 -4.931 -0.562 1.00 0.60 C ATOM 91 O ASP A 8 6.138 -4.276 -0.658 1.00 0.62 O ATOM 92 CB ASP A 8 8.108 -6.332 -2.424 1.00 0.76 C ATOM 93 CG ASP A 8 8.415 -7.512 -1.519 1.00 1.29 C ATOM 94 OD1 ASP A 8 9.575 -7.637 -1.074 1.00 1.94 O ATOM 95 OD2 ASP A 8 7.501 -8.315 -1.247 1.00 1.84 O ATOM 0 H ASP A 8 10.101 -5.546 -1.104 1.00 0.60 H new ATOM 0 HA ASP A 8 7.924 -4.196 -2.425 1.00 0.55 H new ATOM 0 HB2 ASP A 8 7.112 -6.459 -2.848 1.00 0.76 H new ATOM 0 HB3 ASP A 8 8.811 -6.330 -3.257 1.00 0.76 H new ATOM 100 N LEU A 9 7.510 -5.607 0.531 1.00 0.76 N ATOM 101 CA LEU A 9 6.644 -5.662 1.698 1.00 0.92 C ATOM 102 C LEU A 9 6.480 -4.273 2.296 1.00 0.88 C ATOM 103 O LEU A 9 5.367 -3.837 2.585 1.00 0.95 O ATOM 104 CB LEU A 9 7.216 -6.628 2.741 1.00 1.14 C ATOM 105 CG LEU A 9 6.348 -6.828 3.985 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.996 -7.416 3.608 1.00 1.44 C ATOM 107 CD2 LEU A 9 7.055 -7.719 4.992 1.00 1.55 C ATOM 0 H LEU A 9 8.381 -6.128 0.631 1.00 0.76 H new ATOM 0 HA LEU A 9 5.664 -6.027 1.389 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.374 -7.597 2.268 1.00 1.14 H new ATOM 0 HB3 LEU A 9 8.194 -6.263 3.054 1.00 1.14 H new ATOM 0 HG LEU A 9 6.181 -5.854 4.445 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.394 -7.550 4.507 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.482 -6.739 2.925 1.00 1.44 H new ATOM 0 HD13 LEU A 9 5.142 -8.380 3.121 1.00 1.44 H new ATOM 0 HD21 LEU A 9 6.422 -7.850 5.870 1.00 1.55 H new ATOM 0 HD22 LEU A 9 7.255 -8.691 4.541 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.996 -7.257 5.289 1.00 1.55 H new ATOM 119 N GLU A 10 7.597 -3.568 2.441 1.00 0.80 N ATOM 120 CA GLU A 10 7.583 -2.231 3.017 1.00 0.76 C ATOM 121 C GLU A 10 6.783 -1.273 2.134 1.00 0.66 C ATOM 122 O GLU A 10 6.081 -0.386 2.634 1.00 0.73 O ATOM 123 CB GLU A 10 9.012 -1.724 3.207 1.00 0.75 C ATOM 124 CG GLU A 10 9.104 -0.415 3.971 1.00 0.98 C ATOM 125 CD GLU A 10 8.631 -0.534 5.405 1.00 1.70 C ATOM 126 OE1 GLU A 10 7.432 -0.816 5.624 1.00 2.65 O ATOM 127 OE2 GLU A 10 9.445 -0.310 6.323 1.00 1.71 O ATOM 0 H GLU A 10 8.522 -3.901 2.168 1.00 0.80 H new ATOM 0 HA GLU A 10 7.099 -2.277 3.992 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.589 -2.483 3.735 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.475 -1.596 2.228 1.00 0.75 H new ATOM 0 HG2 GLU A 10 10.137 -0.067 3.962 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.509 0.341 3.459 1.00 0.98 H new ATOM 134 N CYS A 11 6.880 -1.463 0.822 1.00 0.55 N ATOM 135 CA CYS A 11 6.127 -0.645 -0.120 1.00 0.51 C ATOM 136 C CYS A 11 4.636 -0.893 0.048 1.00 0.68 C ATOM 137 O CYS A 11 3.851 0.050 0.152 1.00 0.77 O ATOM 138 CB CYS A 11 6.545 -0.936 -1.563 1.00 0.44 C ATOM 139 SG CYS A 11 5.678 0.079 -2.810 1.00 0.55 S ATOM 0 H CYS A 11 7.470 -2.173 0.389 1.00 0.55 H new ATOM 0 HA CYS A 11 6.345 0.402 0.093 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.618 -0.772 -1.659 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.363 -1.989 -1.777 1.00 0.44 H new ATOM 144 N MET A 12 4.251 -2.166 0.108 1.00 0.78 N ATOM 145 CA MET A 12 2.850 -2.526 0.277 1.00 0.98 C ATOM 146 C MET A 12 2.311 -1.968 1.586 1.00 1.07 C ATOM 147 O MET A 12 1.144 -1.603 1.678 1.00 1.23 O ATOM 148 CB MET A 12 2.658 -4.044 0.232 1.00 1.11 C ATOM 149 CG MET A 12 3.043 -4.671 -1.099 1.00 1.09 C ATOM 150 SD MET A 12 2.545 -6.401 -1.229 1.00 1.28 S ATOM 151 CE MET A 12 3.448 -7.128 0.137 1.00 1.27 C ATOM 0 H MET A 12 4.888 -2.960 0.042 1.00 0.78 H new ATOM 0 HA MET A 12 2.292 -2.089 -0.551 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.253 -4.500 1.024 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.614 -4.276 0.444 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.584 -4.104 -1.909 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.123 -4.598 -1.231 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.226 -8.194 0.194 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.518 -6.988 -0.019 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.151 -6.645 1.068 1.00 1.27 H new ATOM 161 N ASN A 13 3.172 -1.879 2.589 1.00 0.99 N ATOM 162 CA ASN A 13 2.784 -1.334 3.884 1.00 1.06 C ATOM 163 C ASN A 13 2.313 0.107 3.763 1.00 1.03 C ATOM 164 O ASN A 13 1.139 0.399 3.984 1.00 1.18 O ATOM 165 CB ASN A 13 3.941 -1.407 4.883 1.00 1.05 C ATOM 166 CG ASN A 13 4.240 -2.818 5.344 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.352 -3.669 5.407 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.496 -3.070 5.681 1.00 1.27 N ATOM 0 H ASN A 13 4.146 -2.177 2.532 1.00 0.99 H new ATOM 0 HA ASN A 13 1.958 -1.944 4.250 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.835 -0.983 4.426 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.704 -0.790 5.750 1.00 1.05 H new ATOM 0 HD21 ASN A 13 5.760 -3.999 6.008 1.00 1.27 H new ATOM 0 HD22 ASN A 13 6.200 -2.335 5.613 1.00 1.27 H new ATOM 175 N PHE A 14 3.217 1.005 3.383 1.00 0.87 N ATOM 176 CA PHE A 14 2.916 2.436 3.406 1.00 0.88 C ATOM 177 C PHE A 14 2.007 2.840 2.244 1.00 0.96 C ATOM 178 O PHE A 14 1.254 3.812 2.342 1.00 1.07 O ATOM 179 CB PHE A 14 4.213 3.268 3.377 1.00 0.76 C ATOM 180 CG PHE A 14 4.706 3.621 1.998 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.316 2.673 1.192 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.554 4.909 1.507 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.760 3.002 -0.074 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.997 5.243 0.243 1.00 0.92 C ATOM 185 CZ PHE A 14 5.602 4.288 -0.549 1.00 0.94 C ATOM 0 H PHE A 14 4.156 0.772 3.058 1.00 0.87 H new ATOM 0 HA PHE A 14 2.385 2.640 4.336 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.050 4.189 3.936 1.00 0.76 H new ATOM 0 HB3 PHE A 14 4.995 2.714 3.897 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.446 1.665 1.558 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.082 5.661 2.122 1.00 0.82 H new ATOM 0 HE1 PHE A 14 6.231 2.252 -0.692 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.870 6.250 -0.126 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.951 4.547 -1.538 1.00 0.94 H new ATOM 195 N CYS A 15 2.067 2.092 1.152 1.00 0.97 N ATOM 196 CA CYS A 15 1.380 2.488 -0.071 1.00 1.10 C ATOM 197 C CYS A 15 0.008 1.832 -0.186 1.00 1.28 C ATOM 198 O CYS A 15 -0.859 2.314 -0.916 1.00 1.46 O ATOM 199 CB CYS A 15 2.241 2.121 -1.278 1.00 1.03 C ATOM 200 SG CYS A 15 1.795 2.978 -2.820 1.00 1.21 S ATOM 0 H CYS A 15 2.580 1.213 1.086 1.00 0.97 H new ATOM 0 HA CYS A 15 1.225 3.566 -0.041 1.00 1.10 H new ATOM 0 HB2 CYS A 15 3.283 2.341 -1.044 1.00 1.03 H new ATOM 0 HB3 CYS A 15 2.172 1.046 -1.443 1.00 1.03 H new ATOM 205 N HIS A 16 -0.194 0.736 0.531 1.00 1.30 N ATOM 206 CA HIS A 16 -1.459 0.011 0.462 1.00 1.50 C ATOM 207 C HIS A 16 -2.174 0.026 1.807 1.00 1.52 C ATOM 208 O HIS A 16 -3.026 -0.815 2.072 1.00 1.95 O ATOM 209 CB HIS A 16 -1.238 -1.438 -0.002 1.00 1.62 C ATOM 210 CG HIS A 16 -0.886 -1.578 -1.457 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.366 -2.597 -2.253 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.090 -0.830 -2.258 1.00 2.07 C ATOM 213 CE1 HIS A 16 -0.883 -2.467 -3.473 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.108 -1.404 -3.502 1.00 2.81 N ATOM 0 H HIS A 16 0.495 0.330 1.164 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.088 0.518 -0.269 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.441 -1.881 0.596 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.143 -2.012 0.197 1.00 1.62 H new ATOM 0 HD2 HIS A 16 0.458 0.055 -1.969 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.089 -3.122 -4.307 1.00 3.13 H new ATOM 0 HE2 HIS A 16 0.398 -1.062 -4.319 1.00 2.81 H new ATOM 223 N LYS A 17 -1.854 1.004 2.648 1.00 1.18 N ATOM 224 CA LYS A 17 -2.510 1.121 3.951 1.00 1.27 C ATOM 225 C LYS A 17 -3.715 2.030 3.872 1.00 0.84 C ATOM 226 O LYS A 17 -4.284 2.428 4.888 1.00 1.14 O ATOM 227 CB LYS A 17 -1.552 1.640 5.025 1.00 2.11 C ATOM 228 CG LYS A 17 -0.918 2.983 4.691 1.00 1.97 C ATOM 229 CD LYS A 17 -0.435 3.700 5.942 1.00 2.57 C ATOM 230 CE LYS A 17 -1.601 4.239 6.761 1.00 2.79 C ATOM 231 NZ LYS A 17 -2.292 5.367 6.074 1.00 2.64 N ATOM 0 H LYS A 17 -1.154 1.720 2.457 1.00 1.18 H new ATOM 0 HA LYS A 17 -2.833 0.118 4.231 1.00 1.27 H new ATOM 0 HB2 LYS A 17 -2.093 1.729 5.967 1.00 2.11 H new ATOM 0 HB3 LYS A 17 -0.762 0.905 5.179 1.00 2.11 H new ATOM 0 HG2 LYS A 17 -0.080 2.831 4.011 1.00 1.97 H new ATOM 0 HG3 LYS A 17 -1.642 3.608 4.169 1.00 1.97 H new ATOM 0 HD2 LYS A 17 0.153 3.014 6.552 1.00 2.57 H new ATOM 0 HD3 LYS A 17 0.224 4.521 5.661 1.00 2.57 H new ATOM 0 HE2 LYS A 17 -2.315 3.436 6.947 1.00 2.79 H new ATOM 0 HE3 LYS A 17 -1.237 4.574 7.732 1.00 2.79 H new ATOM 0 HZ1 LYS A 17 -3.247 5.482 6.470 1.00 2.64 H new ATOM 0 HZ2 LYS A 17 -1.751 6.244 6.216 1.00 2.64 H new ATOM 0 HZ3 LYS A 17 -2.361 5.164 5.056 1.00 2.64 H new ATOM 245 N ASP A 18 -4.100 2.352 2.660 1.00 1.10 N ATOM 246 CA ASP A 18 -5.250 3.202 2.432 1.00 1.96 C ATOM 247 C ASP A 18 -6.117 2.636 1.323 1.00 2.03 C ATOM 248 O ASP A 18 -6.953 3.340 0.752 1.00 2.94 O ATOM 249 CB ASP A 18 -4.811 4.617 2.075 1.00 2.80 C ATOM 250 CG ASP A 18 -4.104 5.329 3.214 1.00 3.11 C ATOM 251 OD1 ASP A 18 -4.790 5.984 4.023 1.00 3.15 O ATOM 252 OD2 ASP A 18 -2.861 5.233 3.311 1.00 3.55 O ATOM 0 H ASP A 18 -3.632 2.037 1.810 1.00 1.10 H new ATOM 0 HA ASP A 18 -5.832 3.238 3.353 1.00 1.96 H new ATOM 0 HB2 ASP A 18 -4.147 4.577 1.212 1.00 2.80 H new ATOM 0 HB3 ASP A 18 -5.685 5.198 1.779 1.00 2.80 H new ATOM 257 N VAL A 19 -5.917 1.361 1.019 1.00 1.43 N ATOM 258 CA VAL A 19 -6.728 0.689 0.019 1.00 1.88 C ATOM 259 C VAL A 19 -8.152 0.538 0.525 1.00 2.46 C ATOM 260 O VAL A 19 -8.382 0.220 1.695 1.00 2.76 O ATOM 261 CB VAL A 19 -6.163 -0.692 -0.364 1.00 2.19 C ATOM 262 CG1 VAL A 19 -4.923 -0.542 -1.227 1.00 2.79 C ATOM 263 CG2 VAL A 19 -5.851 -1.509 0.877 1.00 2.25 C ATOM 0 H VAL A 19 -5.202 0.775 1.450 1.00 1.43 H new ATOM 0 HA VAL A 19 -6.714 1.308 -0.878 1.00 1.88 H new ATOM 0 HB VAL A 19 -6.922 -1.221 -0.940 1.00 2.19 H new ATOM 0 HG11 VAL A 19 -4.539 -1.528 -1.487 1.00 2.79 H new ATOM 0 HG12 VAL A 19 -5.177 0.000 -2.138 1.00 2.79 H new ATOM 0 HG13 VAL A 19 -4.161 0.010 -0.677 1.00 2.79 H new ATOM 0 HG21 VAL A 19 -5.453 -2.480 0.583 1.00 2.25 H new ATOM 0 HG22 VAL A 19 -5.113 -0.983 1.483 1.00 2.25 H new ATOM 0 HG23 VAL A 19 -6.762 -1.651 1.458 1.00 2.25 H new ATOM 273 N ILE A 20 -9.103 0.782 -0.351 1.00 2.97 N ATOM 274 CA ILE A 20 -10.497 0.808 0.042 1.00 3.74 C ATOM 275 C ILE A 20 -11.162 -0.545 -0.198 1.00 4.23 C ATOM 276 O ILE A 20 -12.225 -0.830 0.352 1.00 4.90 O ATOM 277 CB ILE A 20 -11.259 1.922 -0.716 1.00 4.40 C ATOM 278 CG1 ILE A 20 -12.291 2.573 0.206 1.00 4.89 C ATOM 279 CG2 ILE A 20 -11.922 1.375 -1.976 1.00 5.04 C ATOM 280 CD1 ILE A 20 -11.666 3.276 1.394 1.00 4.52 C ATOM 0 H ILE A 20 -8.937 0.965 -1.341 1.00 2.97 H new ATOM 0 HA ILE A 20 -10.537 1.023 1.110 1.00 3.74 H new ATOM 0 HB ILE A 20 -10.541 2.681 -1.026 1.00 4.40 H new ATOM 0 HG12 ILE A 20 -12.879 3.291 -0.366 1.00 4.89 H new ATOM 0 HG13 ILE A 20 -12.982 1.810 0.565 1.00 4.89 H new ATOM 0 HG21 ILE A 20 -12.450 2.180 -2.488 1.00 5.04 H new ATOM 0 HG22 ILE A 20 -11.161 0.962 -2.638 1.00 5.04 H new ATOM 0 HG23 ILE A 20 -12.630 0.592 -1.704 1.00 5.04 H new ATOM 0 HD11 ILE A 20 -12.450 3.717 2.009 1.00 4.52 H new ATOM 0 HD12 ILE A 20 -11.101 2.556 1.987 1.00 4.52 H new ATOM 0 HD13 ILE A 20 -10.997 4.061 1.042 1.00 4.52 H new ATOM 292 N TRP A 21 -10.507 -1.393 -0.986 1.00 4.01 N ATOM 293 CA TRP A 21 -11.091 -2.665 -1.394 1.00 4.67 C ATOM 294 C TRP A 21 -10.919 -3.747 -0.330 1.00 4.79 C ATOM 295 O TRP A 21 -11.033 -4.939 -0.611 1.00 5.23 O ATOM 296 CB TRP A 21 -10.500 -3.119 -2.739 1.00 4.71 C ATOM 297 CG TRP A 21 -9.001 -3.096 -2.808 1.00 3.93 C ATOM 298 CD1 TRP A 21 -8.226 -2.150 -3.414 1.00 3.66 C ATOM 299 CD2 TRP A 21 -8.096 -4.068 -2.268 1.00 3.59 C ATOM 300 NE1 TRP A 21 -6.898 -2.476 -3.283 1.00 3.10 N ATOM 301 CE2 TRP A 21 -6.796 -3.648 -2.583 1.00 3.02 C ATOM 302 CE3 TRP A 21 -8.264 -5.252 -1.550 1.00 4.01 C ATOM 303 CZ2 TRP A 21 -5.668 -4.370 -2.204 1.00 2.87 C ATOM 304 CZ3 TRP A 21 -7.148 -5.970 -1.171 1.00 3.92 C ATOM 305 CH2 TRP A 21 -5.863 -5.526 -1.499 1.00 3.36 C ATOM 0 H TRP A 21 -9.571 -1.221 -1.354 1.00 4.01 H new ATOM 0 HA TRP A 21 -12.163 -2.508 -1.516 1.00 4.67 H new ATOM 0 HB2 TRP A 21 -10.844 -4.132 -2.947 1.00 4.71 H new ATOM 0 HB3 TRP A 21 -10.896 -2.480 -3.528 1.00 4.71 H new ATOM 0 HD1 TRP A 21 -8.602 -1.274 -3.922 1.00 3.66 H new ATOM 0 HE1 TRP A 21 -6.115 -1.933 -3.648 1.00 3.10 H new ATOM 0 HE3 TRP A 21 -9.253 -5.602 -1.294 1.00 4.01 H new ATOM 0 HZ2 TRP A 21 -4.675 -4.030 -2.457 1.00 2.87 H new ATOM 0 HZ3 TRP A 21 -7.269 -6.887 -0.614 1.00 3.92 H new ATOM 0 HH2 TRP A 21 -5.007 -6.108 -1.189 1.00 3.36 H new ATOM 316 N VAL A 22 -10.712 -3.316 0.903 1.00 4.62 N ATOM 317 CA VAL A 22 -10.510 -4.238 2.020 1.00 5.06 C ATOM 318 C VAL A 22 -11.832 -4.609 2.674 1.00 5.88 C ATOM 319 O VAL A 22 -11.871 -5.104 3.800 1.00 6.48 O ATOM 320 CB VAL A 22 -9.564 -3.652 3.085 1.00 4.81 C ATOM 321 CG1 VAL A 22 -8.160 -3.520 2.531 1.00 4.88 C ATOM 322 CG2 VAL A 22 -10.074 -2.308 3.588 1.00 5.27 C ATOM 0 H VAL A 22 -10.678 -2.330 1.162 1.00 4.62 H new ATOM 0 HA VAL A 22 -10.051 -5.134 1.602 1.00 5.06 H new ATOM 0 HB VAL A 22 -9.538 -4.338 3.931 1.00 4.81 H new ATOM 0 HG11 VAL A 22 -7.504 -3.104 3.296 1.00 4.88 H new ATOM 0 HG12 VAL A 22 -7.793 -4.502 2.233 1.00 4.88 H new ATOM 0 HG13 VAL A 22 -8.171 -2.858 1.665 1.00 4.88 H new ATOM 0 HG21 VAL A 22 -9.388 -1.916 4.339 1.00 5.27 H new ATOM 0 HG22 VAL A 22 -10.138 -1.608 2.755 1.00 5.27 H new ATOM 0 HG23 VAL A 22 -11.062 -2.436 4.031 1.00 5.27 H new ATOM 332 N ASN A 23 -12.903 -4.381 1.939 1.00 6.10 N ATOM 333 CA ASN A 23 -14.249 -4.696 2.398 1.00 6.97 C ATOM 334 C ASN A 23 -15.117 -5.073 1.209 1.00 7.62 C ATOM 335 O ASN A 23 -15.706 -6.154 1.164 1.00 8.02 O ATOM 336 CB ASN A 23 -14.858 -3.506 3.149 1.00 7.15 C ATOM 337 CG ASN A 23 -16.303 -3.742 3.559 1.00 7.97 C ATOM 338 OD1 ASN A 23 -17.228 -3.456 2.800 1.00 8.46 O ATOM 339 ND2 ASN A 23 -16.508 -4.250 4.764 1.00 8.36 N ATOM 0 H ASN A 23 -12.868 -3.972 1.005 1.00 6.10 H new ATOM 0 HA ASN A 23 -14.199 -5.539 3.087 1.00 6.97 H new ATOM 0 HB2 ASN A 23 -14.262 -3.301 4.038 1.00 7.15 H new ATOM 0 HB3 ASN A 23 -14.805 -2.619 2.518 1.00 7.15 H new ATOM 0 HD21 ASN A 23 -17.459 -4.417 5.092 1.00 8.36 H new ATOM 0 HD22 ASN A 23 -15.715 -4.474 5.365 1.00 8.36 H new ATOM 346 N ARG A 24 -15.179 -4.170 0.248 1.00 7.98 N ATOM 347 CA ARG A 24 -15.905 -4.400 -0.991 1.00 8.80 C ATOM 348 C ARG A 24 -14.950 -4.408 -2.177 1.00 9.37 C ATOM 349 O ARG A 24 -14.087 -3.536 -2.295 1.00 9.72 O ATOM 350 CB ARG A 24 -16.965 -3.314 -1.204 1.00 9.03 C ATOM 351 CG ARG A 24 -17.560 -3.322 -2.603 1.00 9.01 C ATOM 352 CD ARG A 24 -18.405 -2.090 -2.862 1.00 9.62 C ATOM 353 NE ARG A 24 -18.720 -1.947 -4.281 1.00 10.09 N ATOM 354 CZ ARG A 24 -19.075 -0.801 -4.852 1.00 10.84 C ATOM 355 NH1 ARG A 24 -19.159 0.310 -4.130 1.00 11.19 N ATOM 356 NH2 ARG A 24 -19.331 -0.761 -6.152 1.00 11.42 N ATOM 0 H ARG A 24 -14.728 -3.257 0.303 1.00 7.98 H new ATOM 0 HA ARG A 24 -16.395 -5.371 -0.917 1.00 8.80 H new ATOM 0 HB2 ARG A 24 -17.765 -3.448 -0.476 1.00 9.03 H new ATOM 0 HB3 ARG A 24 -16.519 -2.338 -1.012 1.00 9.03 H new ATOM 0 HG2 ARG A 24 -16.758 -3.374 -3.339 1.00 9.01 H new ATOM 0 HG3 ARG A 24 -18.170 -4.216 -2.733 1.00 9.01 H new ATOM 0 HD2 ARG A 24 -19.329 -2.154 -2.287 1.00 9.62 H new ATOM 0 HD3 ARG A 24 -17.874 -1.204 -2.515 1.00 9.62 H new ATOM 0 HE ARG A 24 -18.664 -2.778 -4.870 1.00 10.09 H new ATOM 0 HH11 ARG A 24 -18.951 0.287 -3.132 1.00 11.19 H new ATOM 0 HH12 ARG A 24 -19.432 1.187 -4.574 1.00 11.19 H new ATOM 0 HH21 ARG A 24 -19.255 -1.609 -6.713 1.00 11.42 H new ATOM 0 HH22 ARG A 24 -19.604 0.118 -6.591 1.00 11.42 H new ATOM 370 N ASN A 25 -15.107 -5.394 -3.045 1.00 9.67 N ATOM 371 CA ASN A 25 -14.373 -5.440 -4.299 1.00 10.46 C ATOM 372 C ASN A 25 -15.156 -6.260 -5.311 1.00 10.97 C ATOM 373 O ASN A 25 -15.929 -5.663 -6.085 1.00 11.33 O ATOM 374 CB ASN A 25 -12.968 -6.023 -4.117 1.00 10.96 C ATOM 375 CG ASN A 25 -12.165 -5.980 -5.409 1.00 11.63 C ATOM 376 OD1 ASN A 25 -12.378 -5.113 -6.258 1.00 11.89 O ATOM 377 ND2 ASN A 25 -11.230 -6.907 -5.570 1.00 12.10 N ATOM 378 OXT ASN A 25 -15.027 -7.502 -5.307 1.00 11.20 O ATOM 0 H ASN A 25 -15.742 -6.180 -2.902 1.00 9.67 H new ATOM 0 HA ASN A 25 -14.255 -4.419 -4.662 1.00 10.46 H new ATOM 0 HB2 ASN A 25 -12.441 -5.465 -3.343 1.00 10.96 H new ATOM 0 HB3 ASN A 25 -13.044 -7.054 -3.771 1.00 10.96 H new ATOM 0 HD21 ASN A 25 -10.661 -6.916 -6.417 1.00 12.10 H new ATOM 0 HD22 ASN A 25 -11.080 -7.611 -4.847 1.00 12.10 H new TER 385 ASN A 25