USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0247 X(o=-0.025,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.132 K(o=-0.13,f=-2.2!) USER MOD Single : A 14 HIS : no HD1:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0318) USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -0.161 (180deg=-1.03) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.057 1.746 -5.894 1.00 72.33 N ATOM 32 CA CYS A 3 -1.029 2.821 -6.878 1.00 43.33 C ATOM 33 C CYS A 3 -2.432 3.116 -7.400 1.00 43.21 C ATOM 34 O CYS A 3 -3.355 2.323 -7.213 1.00 42.34 O ATOM 35 CB CYS A 3 -0.106 2.453 -8.041 1.00 55.12 C ATOM 36 SG CYS A 3 -0.381 0.779 -8.707 1.00 33.24 S ATOM 0 HA CYS A 3 -0.646 3.717 -6.390 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.242 3.179 -8.843 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.929 2.535 -7.710 1.00 55.12 H new ATOM 41 N ALA A 4 -2.585 4.261 -8.057 1.00 13.20 N ATOM 42 CA ALA A 4 -3.874 4.659 -8.609 1.00 44.14 C ATOM 43 C ALA A 4 -4.048 4.136 -10.031 1.00 41.44 C ATOM 44 O ALA A 4 -3.069 3.877 -10.730 1.00 21.54 O ATOM 45 CB ALA A 4 -4.015 6.174 -8.581 1.00 44.33 C ATOM 0 H ALA A 4 -1.832 4.929 -8.220 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.657 4.220 -7.990 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.982 6.457 -8.996 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.944 6.527 -7.552 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.220 6.624 -9.175 1.00 44.33 H new ATOM 51 N GLU A 5 -5.299 3.983 -10.452 1.00 12.14 N ATOM 52 CA GLU A 5 -5.600 3.489 -11.790 1.00 52.13 C ATOM 53 C GLU A 5 -6.117 4.614 -12.682 1.00 43.43 C ATOM 54 O GLU A 5 -6.238 5.760 -12.248 1.00 3.31 O ATOM 55 CB GLU A 5 -6.632 2.361 -11.722 1.00 55.21 C ATOM 56 CG GLU A 5 -6.074 1.059 -11.175 1.00 31.41 C ATOM 57 CD GLU A 5 -7.111 -0.047 -11.130 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.302 0.246 -11.366 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.731 -1.206 -10.858 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.121 4.194 -9.886 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.677 3.101 -12.222 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.466 2.680 -11.097 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.031 2.184 -12.721 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.235 0.740 -11.793 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.685 1.228 -10.171 1.00 31.41 H new ATOM 66 N LYS A 6 -6.422 4.279 -13.930 1.00 53.43 N ATOM 67 CA LYS A 6 -6.927 5.258 -14.886 1.00 22.21 C ATOM 68 C LYS A 6 -8.213 5.900 -14.376 1.00 10.44 C ATOM 69 O LYS A 6 -9.197 5.213 -14.106 1.00 72.14 O ATOM 70 CB LYS A 6 -7.178 4.596 -16.242 1.00 73.14 C ATOM 71 CG LYS A 6 -7.406 5.587 -17.370 1.00 4.13 C ATOM 72 CD LYS A 6 -7.745 4.883 -18.672 1.00 53.41 C ATOM 73 CE LYS A 6 -9.160 4.324 -18.651 1.00 41.42 C ATOM 74 NZ LYS A 6 -10.161 5.331 -19.100 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.328 3.335 -14.305 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.173 6.037 -15.004 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.326 3.964 -16.492 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.047 3.943 -16.163 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.216 6.265 -17.101 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.512 6.196 -17.507 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.641 5.581 -19.502 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -7.035 4.074 -18.845 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.213 3.447 -19.295 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.405 3.994 -17.642 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -11.112 4.912 -19.071 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -10.128 6.158 -18.470 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.943 5.628 -20.073 1.00 73.04 H new ATOM 88 N GLY A 7 -8.198 7.224 -14.247 1.00 65.54 N ATOM 89 CA GLY A 7 -9.369 7.936 -13.772 1.00 35.34 C ATOM 90 C GLY A 7 -9.357 8.135 -12.270 1.00 65.24 C ATOM 91 O GLY A 7 -10.055 9.004 -11.746 1.00 13.33 O ATOM 0 H GLY A 7 -7.395 7.815 -14.463 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.424 8.907 -14.264 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.265 7.384 -14.055 1.00 35.34 H new ATOM 95 N ILE A 8 -8.564 7.326 -11.573 1.00 53.05 N ATOM 96 CA ILE A 8 -8.465 7.418 -10.122 1.00 25.51 C ATOM 97 C ILE A 8 -7.617 8.613 -9.703 1.00 21.01 C ATOM 98 O ILE A 8 -6.388 8.568 -9.761 1.00 10.01 O ATOM 99 CB ILE A 8 -7.860 6.136 -9.518 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.688 4.914 -9.925 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.784 6.250 -8.003 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.134 4.993 -9.489 1.00 31.12 C ATOM 0 H ILE A 8 -7.981 6.600 -11.990 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.479 7.546 -9.744 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.849 6.011 -9.905 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.649 4.803 -11.009 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.236 4.020 -9.497 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.355 5.337 -7.591 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.157 7.100 -7.733 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.786 6.395 -7.598 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.661 4.095 -9.811 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.183 5.073 -8.403 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.602 5.869 -9.939 1.00 31.12 H new ATOM 114 N LYS A 9 -8.282 9.683 -9.278 1.00 24.43 N ATOM 115 CA LYS A 9 -7.590 10.891 -8.845 1.00 63.34 C ATOM 116 C LYS A 9 -6.586 10.578 -7.741 1.00 64.35 C ATOM 117 O LYS A 9 -6.900 9.869 -6.785 1.00 64.23 O ATOM 118 CB LYS A 9 -8.598 11.931 -8.350 1.00 13.33 C ATOM 119 CG LYS A 9 -9.256 12.720 -9.469 1.00 43.05 C ATOM 120 CD LYS A 9 -10.676 13.122 -9.107 1.00 53.10 C ATOM 121 CE LYS A 9 -11.361 13.846 -10.257 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.753 14.246 -9.910 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.299 9.738 -9.224 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.049 11.295 -9.701 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.371 11.428 -7.768 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.092 12.623 -7.677 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.667 13.612 -9.681 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.267 12.121 -10.380 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.250 12.234 -8.841 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.660 13.766 -8.228 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.784 14.732 -10.523 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.377 13.200 -11.135 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.185 14.736 -10.719 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.311 13.399 -9.680 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.736 14.883 -9.088 1.00 32.34 H new ATOM 136 N CYS A 10 -5.375 11.109 -7.880 1.00 32.15 N ATOM 137 CA CYS A 10 -4.324 10.887 -6.894 1.00 13.41 C ATOM 138 C CYS A 10 -3.841 12.210 -6.307 1.00 5.45 C ATOM 139 O CYS A 10 -3.647 13.189 -7.028 1.00 62.30 O ATOM 140 CB CYS A 10 -3.151 10.139 -7.530 1.00 31.41 C ATOM 141 SG CYS A 10 -2.588 10.845 -9.112 1.00 21.53 S ATOM 0 H CYS A 10 -5.098 11.696 -8.666 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.738 10.282 -6.087 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.316 10.132 -6.830 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.441 9.100 -7.691 1.00 31.41 H new ATOM 146 N HIS A 11 -3.648 12.232 -4.992 1.00 42.42 N ATOM 147 CA HIS A 11 -3.187 13.434 -4.307 1.00 71.02 C ATOM 148 C HIS A 11 -1.669 13.421 -4.150 1.00 41.55 C ATOM 149 O HIS A 11 -0.992 14.389 -4.493 1.00 55.20 O ATOM 150 CB HIS A 11 -3.852 13.552 -2.935 1.00 11.35 C ATOM 151 CG HIS A 11 -5.306 13.901 -3.002 1.00 42.52 C ATOM 152 ND1 HIS A 11 -6.125 13.931 -1.894 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.087 14.239 -4.054 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.348 14.271 -2.261 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.352 14.463 -3.568 1.00 31.32 N ATOM 0 H HIS A 11 -3.804 11.431 -4.380 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.465 14.297 -4.912 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.738 12.608 -2.403 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.331 14.312 -2.352 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.774 14.318 -5.085 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -8.199 14.374 -1.604 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.162 14.733 -4.125 1.00 31.32 H new ATOM 163 N ASN A 12 -1.141 12.318 -3.629 1.00 53.42 N ATOM 164 CA ASN A 12 0.295 12.181 -3.425 1.00 34.40 C ATOM 165 C ASN A 12 0.789 10.826 -3.926 1.00 30.21 C ATOM 166 O ASN A 12 1.961 10.483 -3.766 1.00 3.20 O ATOM 167 CB ASN A 12 0.640 12.345 -1.944 1.00 60.31 C ATOM 168 CG ASN A 12 2.029 12.919 -1.734 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.663 13.400 -2.673 1.00 15.32 O ATOM 170 ND2 ASN A 12 2.508 12.869 -0.496 1.00 31.33 N ATOM 0 H ASN A 12 -1.687 11.506 -3.341 1.00 53.42 H new ATOM 0 HA ASN A 12 0.793 12.964 -3.996 1.00 34.40 H new ATOM 0 HB2 ASN A 12 -0.095 12.997 -1.473 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.571 11.377 -1.448 1.00 60.31 H new ATOM 0 HD21 ASN A 12 3.437 13.239 -0.293 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.947 12.461 0.252 1.00 31.33 H new ATOM 177 N ILE A 13 -0.114 10.061 -4.531 1.00 62.34 N ATOM 178 CA ILE A 13 0.230 8.746 -5.056 1.00 4.52 C ATOM 179 C ILE A 13 0.396 8.785 -6.572 1.00 72.33 C ATOM 180 O ILE A 13 -0.145 9.664 -7.244 1.00 32.32 O ATOM 181 CB ILE A 13 -0.841 7.698 -4.696 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.318 6.287 -4.970 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.120 7.957 -5.479 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.073 5.208 -4.226 1.00 23.52 C ATOM 0 H ILE A 13 -1.088 10.329 -4.669 1.00 62.34 H new ATOM 0 HA ILE A 13 1.176 8.461 -4.596 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.066 7.781 -3.633 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.376 6.088 -6.040 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.735 6.239 -4.694 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.867 7.209 -5.214 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.500 8.950 -5.238 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.911 7.898 -6.547 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.648 4.234 -4.468 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.994 5.382 -3.153 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.122 5.229 -4.520 1.00 23.52 H new ATOM 196 N HIS A 14 1.146 7.825 -7.104 1.00 34.25 N ATOM 197 CA HIS A 14 1.382 7.748 -8.542 1.00 73.30 C ATOM 198 C HIS A 14 0.556 6.629 -9.169 1.00 40.11 C ATOM 199 O HIS A 14 0.229 5.642 -8.510 1.00 51.13 O ATOM 200 CB HIS A 14 2.867 7.523 -8.825 1.00 72.22 C ATOM 201 CG HIS A 14 3.349 6.158 -8.438 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.631 5.171 -9.359 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.600 5.619 -7.222 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.034 4.084 -8.726 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.025 4.330 -7.428 1.00 71.45 N ATOM 0 H HIS A 14 1.600 7.090 -6.562 1.00 34.25 H new ATOM 0 HA HIS A 14 1.075 8.694 -8.987 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.054 7.678 -9.888 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.449 8.271 -8.287 1.00 72.22 H new ATOM 0 HD2 HIS A 14 3.487 6.111 -6.267 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.322 3.152 -9.191 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.291 3.669 -6.698 1.00 71.45 H new ATOM 213 N CYS A 15 0.221 6.791 -10.444 1.00 34.01 N ATOM 214 CA CYS A 15 -0.568 5.796 -11.160 1.00 30.12 C ATOM 215 C CYS A 15 0.269 4.556 -11.465 1.00 53.45 C ATOM 216 O CYS A 15 1.478 4.645 -11.677 1.00 43.32 O ATOM 217 CB CYS A 15 -1.115 6.388 -12.462 1.00 74.22 C ATOM 218 SG CYS A 15 -1.894 8.022 -12.264 1.00 33.34 S ATOM 0 H CYS A 15 0.484 7.603 -11.003 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.403 5.503 -10.523 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.301 6.470 -13.182 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.845 5.698 -12.884 1.00 74.22 H new ATOM 223 N CYS A 16 -0.385 3.400 -11.486 1.00 71.44 N ATOM 224 CA CYS A 16 0.295 2.141 -11.764 1.00 71.12 C ATOM 225 C CYS A 16 0.996 2.188 -13.119 1.00 21.02 C ATOM 226 O CYS A 16 0.920 3.189 -13.833 1.00 51.14 O ATOM 227 CB CYS A 16 -0.701 0.980 -11.733 1.00 75.41 C ATOM 228 SG CYS A 16 -1.675 0.876 -10.197 1.00 50.24 S ATOM 0 H CYS A 16 -1.386 3.309 -11.314 1.00 71.44 H new ATOM 0 HA CYS A 16 1.047 1.986 -10.991 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.383 1.078 -12.577 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.157 0.045 -11.870 1.00 75.41 H new ATOM 233 N SER A 17 1.675 1.101 -13.468 1.00 65.23 N ATOM 234 CA SER A 17 2.391 1.020 -14.734 1.00 11.12 C ATOM 235 C SER A 17 1.446 1.257 -15.909 1.00 42.44 C ATOM 236 O SER A 17 0.317 0.769 -15.920 1.00 2.52 O ATOM 237 CB SER A 17 3.066 -0.346 -14.877 1.00 40.10 C ATOM 238 OG SER A 17 2.130 -1.397 -14.720 1.00 74.44 O ATOM 0 H SER A 17 1.744 0.263 -12.891 1.00 65.23 H new ATOM 0 HA SER A 17 3.155 1.798 -14.741 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.540 -0.420 -15.856 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.856 -0.444 -14.132 1.00 40.10 H new ATOM 0 HG SER A 17 2.586 -2.259 -14.818 1.00 74.44 H new ATOM 244 N GLY A 18 1.918 2.012 -16.898 1.00 33.02 N ATOM 245 CA GLY A 18 1.104 2.301 -18.062 1.00 44.11 C ATOM 246 C GLY A 18 0.411 3.646 -17.965 1.00 74.43 C ATOM 247 O GLY A 18 0.080 4.257 -18.982 1.00 64.43 O ATOM 0 H GLY A 18 2.849 2.428 -16.912 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.731 2.282 -18.954 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.355 1.518 -18.182 1.00 44.11 H new ATOM 251 N LEU A 19 0.188 4.108 -16.740 1.00 24.11 N ATOM 252 CA LEU A 19 -0.473 5.388 -16.513 1.00 60.22 C ATOM 253 C LEU A 19 0.458 6.362 -15.799 1.00 32.32 C ATOM 254 O LEU A 19 1.402 5.954 -15.122 1.00 42.01 O ATOM 255 CB LEU A 19 -1.748 5.188 -15.692 1.00 14.23 C ATOM 256 CG LEU A 19 -2.740 4.158 -16.233 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.529 3.530 -15.095 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.678 4.799 -17.245 1.00 41.13 C ATOM 0 H LEU A 19 0.455 3.615 -15.888 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.736 5.810 -17.483 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.463 4.893 -14.682 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.259 6.148 -15.612 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.179 3.371 -16.737 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.230 2.799 -15.498 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.844 3.034 -14.407 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.079 4.306 -14.562 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.377 4.050 -17.619 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.233 5.606 -16.767 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.098 5.200 -18.076 1.00 41.13 H new ATOM 270 N THR A 20 0.186 7.655 -15.951 1.00 60.22 N ATOM 271 CA THR A 20 0.998 8.687 -15.320 1.00 72.20 C ATOM 272 C THR A 20 0.130 9.665 -14.536 1.00 12.50 C ATOM 273 O THR A 20 -0.936 10.073 -14.996 1.00 35.11 O ATOM 274 CB THR A 20 1.821 9.469 -16.361 1.00 60.35 C ATOM 275 OG1 THR A 20 2.564 8.560 -17.181 1.00 31.33 O ATOM 276 CG2 THR A 20 2.774 10.439 -15.679 1.00 54.11 C ATOM 0 H THR A 20 -0.592 8.012 -16.506 1.00 60.22 H new ATOM 0 HA THR A 20 1.679 8.180 -14.636 1.00 72.20 H new ATOM 0 HB THR A 20 1.131 10.039 -16.984 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.083 9.065 -17.841 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.345 10.980 -16.434 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.204 11.148 -15.078 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.458 9.885 -15.035 1.00 54.11 H new ATOM 284 N CYS A 21 0.595 10.040 -13.349 1.00 62.33 N ATOM 285 CA CYS A 21 -0.137 10.971 -12.499 1.00 53.03 C ATOM 286 C CYS A 21 0.057 12.408 -12.974 1.00 53.45 C ATOM 287 O CYS A 21 0.950 13.114 -12.504 1.00 43.23 O ATOM 288 CB CYS A 21 0.321 10.836 -11.045 1.00 22.12 C ATOM 289 SG CYS A 21 -0.874 11.476 -9.827 1.00 24.43 S ATOM 0 H CYS A 21 1.477 9.713 -12.954 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.197 10.726 -12.563 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.513 9.784 -10.832 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.267 11.364 -10.923 1.00 22.12 H new ATOM 294 N LYS A 22 -0.785 12.835 -13.908 1.00 73.52 N ATOM 295 CA LYS A 22 -0.709 14.189 -14.447 1.00 72.41 C ATOM 296 C LYS A 22 -1.646 15.128 -13.693 1.00 64.04 C ATOM 297 O LYS A 22 -2.716 14.722 -13.240 1.00 15.52 O ATOM 298 CB LYS A 22 -1.061 14.187 -15.936 1.00 23.13 C ATOM 299 CG LYS A 22 0.115 13.853 -16.839 1.00 50.55 C ATOM 300 CD LYS A 22 -0.349 13.379 -18.206 1.00 32.32 C ATOM 301 CE LYS A 22 0.828 13.095 -19.125 1.00 23.25 C ATOM 302 NZ LYS A 22 1.507 14.346 -19.562 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.529 12.263 -14.308 1.00 73.52 H new ATOM 0 HA LYS A 22 0.313 14.547 -14.322 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.859 13.466 -16.111 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.452 15.167 -16.210 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.748 14.733 -16.954 1.00 50.55 H new ATOM 0 HG3 LYS A 22 0.725 13.080 -16.372 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -0.951 12.477 -18.095 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.990 14.137 -18.657 1.00 32.32 H new ATOM 0 HE2 LYS A 22 1.544 12.454 -18.610 1.00 23.25 H new ATOM 0 HE3 LYS A 22 0.481 12.546 -20.000 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 2.215 14.121 -20.290 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 0.804 15.004 -19.954 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 1.978 14.788 -18.747 1.00 52.21 H new ATOM 316 N CYS A 23 -1.236 16.385 -13.563 1.00 43.22 N ATOM 317 CA CYS A 23 -2.038 17.383 -12.866 1.00 72.34 C ATOM 318 C CYS A 23 -2.027 18.711 -13.617 1.00 50.21 C ATOM 319 O CYS A 23 -0.990 19.365 -13.730 1.00 42.52 O ATOM 320 CB CYS A 23 -1.514 17.585 -11.443 1.00 75.34 C ATOM 321 SG CYS A 23 -1.215 16.035 -10.533 1.00 44.34 S ATOM 0 H CYS A 23 -0.352 16.737 -13.932 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.065 17.020 -12.820 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.585 18.153 -11.487 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -2.231 18.188 -10.886 1.00 75.34 H new ATOM 326 N LYS A 24 -3.189 19.104 -14.128 1.00 71.31 N ATOM 327 CA LYS A 24 -3.316 20.355 -14.867 1.00 64.23 C ATOM 328 C LYS A 24 -4.097 21.387 -14.060 1.00 23.40 C ATOM 329 O LYS A 24 -5.323 21.330 -13.982 1.00 51.42 O ATOM 330 CB LYS A 24 -4.010 20.110 -16.209 1.00 64.25 C ATOM 331 CG LYS A 24 -3.093 19.527 -17.271 1.00 44.21 C ATOM 332 CD LYS A 24 -2.363 20.618 -18.038 1.00 42.33 C ATOM 333 CE LYS A 24 -3.169 21.088 -19.240 1.00 52.03 C ATOM 334 NZ LYS A 24 -4.116 22.179 -18.881 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.057 18.574 -14.044 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.314 20.744 -15.048 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -4.851 19.433 -16.056 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.421 21.052 -16.573 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.367 18.863 -16.802 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.677 18.922 -17.965 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.169 21.462 -17.376 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -1.395 20.245 -18.371 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -2.490 21.438 -20.018 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -3.724 20.247 -19.656 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -4.312 22.759 -19.722 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -5.004 21.767 -18.530 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -3.695 22.775 -18.140 1.00 44.35 H new ATOM 348 N GLY A 25 -3.377 22.332 -13.462 1.00 2.54 N ATOM 349 CA GLY A 25 -4.020 23.364 -12.670 1.00 72.10 C ATOM 350 C GLY A 25 -4.307 22.912 -11.252 1.00 43.54 C ATOM 351 O GLY A 25 -3.386 22.685 -10.467 1.00 22.30 O ATOM 0 H GLY A 25 -2.361 22.401 -13.512 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.383 24.248 -12.644 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.953 23.658 -13.150 1.00 72.10 H new ATOM 355 N SER A 26 -5.588 22.783 -10.921 1.00 40.11 N ATOM 356 CA SER A 26 -5.994 22.360 -9.585 1.00 52.30 C ATOM 357 C SER A 26 -6.647 20.983 -9.626 1.00 21.41 C ATOM 358 O SER A 26 -7.443 20.635 -8.754 1.00 71.42 O ATOM 359 CB SER A 26 -6.961 23.379 -8.978 1.00 12.41 C ATOM 360 OG SER A 26 -6.549 24.704 -9.260 1.00 74.25 O ATOM 0 H SER A 26 -6.363 22.965 -11.559 1.00 40.11 H new ATOM 0 HA SER A 26 -5.102 22.300 -8.962 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.963 23.215 -9.374 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.017 23.234 -7.899 1.00 12.41 H new ATOM 0 HG SER A 26 -7.184 25.336 -8.863 1.00 74.25 H new ATOM 366 N SER A 27 -6.306 20.202 -10.647 1.00 31.30 N ATOM 367 CA SER A 27 -6.861 18.864 -10.806 1.00 43.10 C ATOM 368 C SER A 27 -5.750 17.824 -10.916 1.00 11.43 C ATOM 369 O SER A 27 -4.669 18.107 -11.433 1.00 1.23 O ATOM 370 CB SER A 27 -7.756 18.803 -12.044 1.00 65.12 C ATOM 371 OG SER A 27 -9.081 19.203 -11.737 1.00 30.54 O ATOM 0 H SER A 27 -5.647 20.474 -11.377 1.00 31.30 H new ATOM 0 HA SER A 27 -7.459 18.639 -9.923 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.349 19.448 -12.823 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.762 17.788 -12.442 1.00 65.12 H new ATOM 0 HG SER A 27 -9.632 19.157 -12.546 1.00 30.54 H new ATOM 377 N CYS A 28 -6.024 16.620 -10.426 1.00 21.43 N ATOM 378 CA CYS A 28 -5.050 15.536 -10.469 1.00 54.41 C ATOM 379 C CYS A 28 -5.724 14.211 -10.812 1.00 72.55 C ATOM 380 O CYS A 28 -6.400 13.611 -9.976 1.00 51.42 O ATOM 381 CB CYS A 28 -4.327 15.420 -9.125 1.00 40.22 C ATOM 382 SG CYS A 28 -2.546 15.064 -9.267 1.00 54.31 S ATOM 0 H CYS A 28 -6.914 16.370 -9.994 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.323 15.765 -11.248 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -4.458 16.351 -8.573 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.798 14.632 -8.538 1.00 40.22 H new ATOM 387 N VAL A 29 -5.536 13.760 -12.048 1.00 54.31 N ATOM 388 CA VAL A 29 -6.123 12.505 -12.501 1.00 63.51 C ATOM 389 C VAL A 29 -5.126 11.696 -13.322 1.00 11.25 C ATOM 390 O VAL A 29 -4.233 12.253 -13.961 1.00 72.41 O ATOM 391 CB VAL A 29 -7.387 12.751 -13.348 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.027 13.429 -14.662 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.123 11.444 -13.598 1.00 25.33 C ATOM 0 H VAL A 29 -4.982 14.245 -12.753 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.395 11.942 -11.608 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.050 13.415 -12.794 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.932 13.594 -15.246 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.547 14.386 -14.458 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.344 12.793 -15.224 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.013 11.636 -14.197 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.469 10.754 -14.131 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.416 11.003 -12.645 1.00 25.33 H new ATOM 403 N CYS A 30 -5.283 10.376 -13.300 1.00 53.41 N ATOM 404 CA CYS A 30 -4.396 9.488 -14.042 1.00 41.30 C ATOM 405 C CYS A 30 -4.720 9.516 -15.533 1.00 25.25 C ATOM 406 O CYS A 30 -5.870 9.334 -15.933 1.00 21.13 O ATOM 407 CB CYS A 30 -4.512 8.058 -13.511 1.00 21.42 C ATOM 408 SG CYS A 30 -3.932 7.852 -11.796 1.00 35.13 S ATOM 0 H CYS A 30 -6.016 9.898 -12.776 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.373 9.839 -13.904 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.554 7.743 -13.571 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.940 7.394 -14.159 1.00 21.42 H new ATOM 413 N ARG A 31 -3.698 9.747 -16.351 1.00 40.45 N ATOM 414 CA ARG A 31 -3.873 9.800 -17.796 1.00 64.32 C ATOM 415 C ARG A 31 -2.687 9.160 -18.513 1.00 34.10 C ATOM 416 O ARG A 31 -1.533 9.389 -18.152 1.00 65.24 O ATOM 417 CB ARG A 31 -4.041 11.249 -18.258 1.00 12.21 C ATOM 418 CG ARG A 31 -5.363 11.872 -17.843 1.00 50.23 C ATOM 419 CD ARG A 31 -6.542 11.144 -18.470 1.00 54.31 C ATOM 420 NE ARG A 31 -6.369 10.959 -19.909 1.00 22.22 N ATOM 421 CZ ARG A 31 -6.469 11.944 -20.794 1.00 3.55 C ATOM 422 NH1 ARG A 31 -6.739 13.178 -20.391 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -6.298 11.696 -22.087 1.00 55.12 N ATOM 0 H ARG A 31 -2.740 9.900 -16.036 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.773 9.239 -18.048 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.225 11.847 -17.853 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.956 11.287 -19.344 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.454 11.846 -16.757 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.382 12.921 -18.140 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.664 10.172 -17.992 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.456 11.708 -18.284 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.160 10.022 -20.253 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -6.871 13.373 -19.399 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -6.815 13.932 -21.073 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.090 10.748 -22.401 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -6.375 12.453 -22.766 1.00 55.12 H new