USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.185 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.752 20.667 22.593 1.00 0.00 N ATOM 2 CA ALA A 1 15.523 20.284 21.187 1.00 0.00 C ATOM 3 C ALA A 1 15.861 18.814 20.974 1.00 0.00 C ATOM 4 O ALA A 1 16.971 18.394 21.295 1.00 0.00 O ATOM 5 CB ALA A 1 16.312 21.177 20.219 1.00 0.00 C ATOM 0 H1 ALA A 1 15.517 21.672 22.722 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.150 20.088 23.213 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.751 20.511 22.837 1.00 0.00 H new ATOM 0 HA ALA A 1 14.465 20.431 20.970 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.117 20.863 19.194 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.002 22.214 20.346 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.378 21.088 20.429 1.00 0.00 H new ATOM 13 N PHE A 2 14.931 18.037 20.408 1.00 0.00 N ATOM 14 CA PHE A 2 15.118 16.614 20.076 1.00 0.00 C ATOM 15 C PHE A 2 16.379 16.332 19.234 1.00 0.00 C ATOM 16 O PHE A 2 16.909 17.219 18.561 1.00 0.00 O ATOM 17 CB PHE A 2 13.875 16.101 19.329 1.00 0.00 C ATOM 18 CG PHE A 2 12.571 16.200 20.100 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.644 17.218 19.806 1.00 0.00 C ATOM 20 CD2 PHE A 2 12.264 15.242 21.085 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.414 17.268 20.485 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.032 15.293 21.760 1.00 0.00 C ATOM 23 CZ PHE A 2 10.102 16.300 21.454 1.00 0.00 C ATOM 0 H PHE A 2 14.005 18.385 20.161 1.00 0.00 H new ATOM 0 HA PHE A 2 15.255 16.087 21.020 1.00 0.00 H new ATOM 0 HB2 PHE A 2 13.772 16.661 18.400 1.00 0.00 H new ATOM 0 HB3 PHE A 2 14.039 15.058 19.056 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.878 17.961 19.058 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.977 14.466 21.323 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.707 18.053 20.261 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.800 14.557 22.515 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.150 16.330 21.962 1.00 0.00 H new ATOM 33 N CYS A 3 16.843 15.078 19.227 1.00 0.00 N ATOM 34 CA CYS A 3 18.003 14.602 18.457 1.00 0.00 C ATOM 35 C CYS A 3 17.742 14.469 16.934 1.00 0.00 C ATOM 36 O CYS A 3 18.080 13.456 16.308 1.00 0.00 O ATOM 37 CB CYS A 3 18.504 13.302 19.099 1.00 0.00 C ATOM 38 SG CYS A 3 20.112 12.655 18.555 1.00 0.00 S ATOM 0 H CYS A 3 16.407 14.338 19.777 1.00 0.00 H new ATOM 0 HA CYS A 3 18.785 15.359 18.507 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.553 13.458 20.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.755 12.530 18.922 1.00 0.00 H new ATOM 43 N ASN A 4 17.107 15.481 16.333 1.00 0.00 N ATOM 44 CA ASN A 4 17.005 15.610 14.886 1.00 0.00 C ATOM 45 C ASN A 4 18.397 15.916 14.302 1.00 0.00 C ATOM 46 O ASN A 4 19.265 16.459 14.987 1.00 0.00 O ATOM 47 CB ASN A 4 16.018 16.742 14.524 1.00 0.00 C ATOM 48 CG ASN A 4 14.552 16.485 14.797 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.891 17.283 15.449 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.975 15.445 14.251 1.00 0.00 N ATOM 0 H ASN A 4 16.649 16.235 16.845 1.00 0.00 H new ATOM 0 HA ASN A 4 16.634 14.676 14.465 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.313 17.637 15.071 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.132 16.965 13.463 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.972 15.298 14.368 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.528 14.782 13.708 1.00 0.00 H new ATOM 57 N LEU A 5 18.570 15.648 13.011 1.00 0.00 N ATOM 58 CA LEU A 5 19.743 16.017 12.225 1.00 0.00 C ATOM 59 C LEU A 5 19.291 16.776 10.976 1.00 0.00 C ATOM 60 O LEU A 5 19.324 18.008 10.966 1.00 0.00 O ATOM 61 CB LEU A 5 20.605 14.762 11.984 1.00 0.00 C ATOM 62 CG LEU A 5 21.921 14.937 11.201 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.738 15.095 9.693 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.766 16.099 11.706 1.00 0.00 C ATOM 0 H LEU A 5 17.870 15.149 12.463 1.00 0.00 H new ATOM 0 HA LEU A 5 20.399 16.710 12.752 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.847 14.330 12.955 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.994 14.032 11.454 1.00 0.00 H new ATOM 0 HG LEU A 5 22.443 13.998 11.385 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.712 15.213 9.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.244 14.210 9.292 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.127 15.975 9.491 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.679 16.169 11.114 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.201 17.027 11.614 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.024 15.934 12.752 1.00 0.00 H new ATOM 76 N ARG A 6 18.762 16.079 9.962 1.00 0.00 N ATOM 77 CA ARG A 6 18.339 16.718 8.706 1.00 0.00 C ATOM 78 C ARG A 6 17.174 17.691 8.905 1.00 0.00 C ATOM 79 O ARG A 6 17.178 18.734 8.255 1.00 0.00 O ATOM 80 CB ARG A 6 18.079 15.672 7.606 1.00 0.00 C ATOM 81 CG ARG A 6 17.009 14.618 7.945 1.00 0.00 C ATOM 82 CD ARG A 6 16.793 13.646 6.781 1.00 0.00 C ATOM 83 NE ARG A 6 16.164 14.322 5.633 1.00 0.00 N ATOM 84 CZ ARG A 6 16.188 13.931 4.373 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.680 12.793 3.984 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 15.698 14.716 3.467 1.00 0.00 N ATOM 0 H ARG A 6 18.616 15.070 9.986 1.00 0.00 H new ATOM 0 HA ARG A 6 19.168 17.335 8.358 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.779 16.192 6.696 1.00 0.00 H new ATOM 0 HB3 ARG A 6 19.015 15.159 7.386 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.311 14.063 8.833 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.069 15.115 8.185 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.749 13.220 6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.165 12.817 7.107 1.00 0.00 H new ATOM 0 HE ARG A 6 15.656 15.184 5.833 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.075 12.148 4.668 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.671 12.545 2.995 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.303 15.618 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.707 14.432 2.487 1.00 0.00 H new ATOM 100 N ARG A 7 16.252 17.425 9.848 1.00 0.00 N ATOM 101 CA ARG A 7 15.188 18.365 10.256 1.00 0.00 C ATOM 102 C ARG A 7 15.702 19.477 11.174 1.00 0.00 C ATOM 103 O ARG A 7 15.221 20.603 11.063 1.00 0.00 O ATOM 104 CB ARG A 7 14.010 17.616 10.913 1.00 0.00 C ATOM 105 CG ARG A 7 13.314 16.655 9.931 1.00 0.00 C ATOM 106 CD ARG A 7 12.137 15.879 10.540 1.00 0.00 C ATOM 107 NE ARG A 7 10.989 16.746 10.873 1.00 0.00 N ATOM 108 CZ ARG A 7 9.778 16.354 11.231 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.438 15.100 11.274 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 8.871 17.229 11.558 1.00 0.00 N ATOM 0 H ARG A 7 16.223 16.541 10.355 1.00 0.00 H new ATOM 0 HA ARG A 7 14.832 18.846 9.345 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.373 17.054 11.773 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.285 18.339 11.287 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.955 17.225 9.075 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.048 15.943 9.554 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.814 15.110 9.839 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.473 15.367 11.442 1.00 0.00 H new ATOM 0 HE ARG A 7 11.147 17.752 10.821 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.116 14.379 11.026 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.494 14.837 11.555 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.092 18.224 11.539 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.939 16.919 11.833 1.00 0.00 H new ATOM 124 N CYS A 8 16.691 19.201 12.030 1.00 0.00 N ATOM 125 CA CYS A 8 17.331 20.220 12.881 1.00 0.00 C ATOM 126 C CYS A 8 18.022 21.312 12.040 1.00 0.00 C ATOM 127 O CYS A 8 17.848 22.506 12.288 1.00 0.00 O ATOM 128 CB CYS A 8 18.336 19.549 13.831 1.00 0.00 C ATOM 129 SG CYS A 8 19.138 20.686 14.981 1.00 0.00 S ATOM 0 H CYS A 8 17.074 18.264 12.156 1.00 0.00 H new ATOM 0 HA CYS A 8 16.554 20.709 13.469 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.820 18.777 14.401 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.102 19.049 13.238 1.00 0.00 H new ATOM 134 N GLU A 9 18.730 20.916 10.977 1.00 0.00 N ATOM 135 CA GLU A 9 19.365 21.833 10.017 1.00 0.00 C ATOM 136 C GLU A 9 18.385 22.851 9.399 1.00 0.00 C ATOM 137 O GLU A 9 18.784 23.988 9.143 1.00 0.00 O ATOM 138 CB GLU A 9 20.023 21.018 8.896 1.00 0.00 C ATOM 139 CG GLU A 9 21.314 20.301 9.320 1.00 0.00 C ATOM 140 CD GLU A 9 21.812 19.288 8.275 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.764 18.539 8.595 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.296 19.254 7.127 1.00 0.00 O1- ATOM 0 H GLU A 9 18.882 19.933 10.753 1.00 0.00 H new ATOM 0 HA GLU A 9 20.106 22.407 10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.311 20.277 8.533 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.246 21.682 8.061 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.093 21.043 9.498 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.143 19.785 10.265 1.00 0.00 H new ATOM 149 N LEU A 10 17.108 22.487 9.212 1.00 0.00 N ATOM 150 CA LEU A 10 16.066 23.380 8.679 1.00 0.00 C ATOM 151 C LEU A 10 15.679 24.500 9.660 1.00 0.00 C ATOM 152 O LEU A 10 15.331 25.595 9.220 1.00 0.00 O ATOM 153 CB LEU A 10 14.809 22.579 8.283 1.00 0.00 C ATOM 154 CG LEU A 10 15.051 21.383 7.346 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.738 20.645 7.091 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.659 21.805 6.009 1.00 0.00 C ATOM 0 H LEU A 10 16.764 21.552 9.429 1.00 0.00 H new ATOM 0 HA LEU A 10 16.493 23.853 7.795 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.331 22.214 9.192 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.104 23.257 7.802 1.00 0.00 H new ATOM 0 HG LEU A 10 15.764 20.726 7.844 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.919 19.800 6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.334 20.283 8.037 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.023 21.324 6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.810 20.925 5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.984 22.497 5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.617 22.295 6.183 1.00 0.00 H new ATOM 168 N SER A 11 15.768 24.254 10.971 1.00 0.00 N ATOM 169 CA SER A 11 15.644 25.294 12.006 1.00 0.00 C ATOM 170 C SER A 11 16.916 26.150 12.076 1.00 0.00 C ATOM 171 O SER A 11 16.843 27.379 12.153 1.00 0.00 O ATOM 172 CB SER A 11 15.369 24.663 13.378 1.00 0.00 C ATOM 173 OG SER A 11 14.116 23.999 13.386 1.00 0.00 O ATOM 0 H SER A 11 15.929 23.321 11.350 1.00 0.00 H new ATOM 0 HA SER A 11 14.804 25.934 11.735 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.162 23.956 13.623 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.381 25.435 14.147 1.00 0.00 H new ATOM 0 HG SER A 11 13.961 23.603 14.269 1.00 0.00 H new ATOM 179 N CYS A 12 18.091 25.518 11.987 1.00 0.00 N ATOM 180 CA CYS A 12 19.398 26.186 12.003 1.00 0.00 C ATOM 181 C CYS A 12 19.645 27.097 10.778 1.00 0.00 C ATOM 182 O CYS A 12 20.380 28.088 10.871 1.00 0.00 O ATOM 183 CB CYS A 12 20.473 25.104 12.132 1.00 0.00 C ATOM 184 SG CYS A 12 20.397 24.101 13.641 1.00 0.00 S ATOM 0 H CYS A 12 18.162 24.504 11.900 1.00 0.00 H new ATOM 0 HA CYS A 12 19.432 26.865 12.855 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.399 24.439 11.271 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.452 25.582 12.083 1.00 0.00 H new ATOM 189 N ARG A 13 18.948 26.837 9.659 1.00 0.00 N ATOM 190 CA ARG A 13 18.896 27.669 8.439 1.00 0.00 C ATOM 191 C ARG A 13 18.561 29.140 8.727 1.00 0.00 C ATOM 192 O ARG A 13 19.039 30.026 8.018 1.00 0.00 O ATOM 193 CB ARG A 13 17.851 27.040 7.492 1.00 0.00 C ATOM 194 CG ARG A 13 17.843 27.566 6.044 1.00 0.00 C ATOM 195 CD ARG A 13 18.787 26.827 5.086 1.00 0.00 C ATOM 196 NE ARG A 13 20.205 26.929 5.461 1.00 0.00 N ATOM 197 CZ ARG A 13 21.041 27.919 5.222 1.00 0.00 C ATOM 198 NH1 ARG A 13 20.649 29.063 4.734 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 22.302 27.761 5.495 1.00 0.00 N ATOM 0 H ARG A 13 18.375 25.998 9.574 1.00 0.00 H new ATOM 0 HA ARG A 13 19.884 27.684 7.979 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.017 25.963 7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.861 27.199 7.920 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.827 27.500 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.112 28.622 6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.504 25.775 5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.656 27.227 4.080 1.00 0.00 H new ATOM 0 HE ARG A 13 20.590 26.133 5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.663 29.216 4.523 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.328 29.804 4.563 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.632 26.880 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.961 28.518 5.316 1.00 0.00 H new ATOM 213 N SER A 14 17.824 29.414 9.810 1.00 0.00 N ATOM 214 CA SER A 14 17.484 30.763 10.300 1.00 0.00 C ATOM 215 C SER A 14 18.708 31.690 10.456 1.00 0.00 C ATOM 216 O SER A 14 18.616 32.887 10.170 1.00 0.00 O ATOM 217 CB SER A 14 16.751 30.604 11.644 1.00 0.00 C ATOM 218 OG SER A 14 16.356 31.842 12.209 1.00 0.00 O ATOM 0 H SER A 14 17.431 28.676 10.394 1.00 0.00 H new ATOM 0 HA SER A 14 16.850 31.246 9.556 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.870 29.979 11.499 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.400 30.081 12.346 1.00 0.00 H new ATOM 0 HG SER A 14 15.895 31.682 13.059 1.00 0.00 H new ATOM 224 N LEU A 15 19.872 31.149 10.845 1.00 0.00 N ATOM 225 CA LEU A 15 21.115 31.901 11.094 1.00 0.00 C ATOM 226 C LEU A 15 22.289 31.414 10.220 1.00 0.00 C ATOM 227 O LEU A 15 23.462 31.645 10.534 1.00 0.00 O ATOM 228 CB LEU A 15 21.420 31.873 12.607 1.00 0.00 C ATOM 229 CG LEU A 15 20.341 32.545 13.480 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.554 32.187 14.950 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.352 34.068 13.339 1.00 0.00 C ATOM 0 H LEU A 15 19.980 30.147 11.000 1.00 0.00 H new ATOM 0 HA LEU A 15 20.973 32.939 10.793 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.535 30.837 12.924 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.375 32.368 12.783 1.00 0.00 H new ATOM 0 HG LEU A 15 19.376 32.174 13.134 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.786 32.667 15.556 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.491 31.106 15.074 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.537 32.532 15.270 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.575 34.498 13.972 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.324 34.455 13.644 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.164 34.339 12.300 1.00 0.00 H new ATOM 243 N GLY A 16 21.982 30.716 9.121 1.00 0.00 N ATOM 244 CA GLY A 16 22.975 30.153 8.194 1.00 0.00 C ATOM 245 C GLY A 16 23.806 29.003 8.787 1.00 0.00 C ATOM 246 O GLY A 16 24.948 28.789 8.368 1.00 0.00 O ATOM 0 H GLY A 16 21.020 30.522 8.844 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.461 29.794 7.302 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.650 30.947 7.875 1.00 0.00 H new ATOM 250 N LEU A 17 23.271 28.305 9.793 1.00 0.00 N ATOM 251 CA LEU A 17 23.944 27.238 10.540 1.00 0.00 C ATOM 252 C LEU A 17 23.485 25.841 10.093 1.00 0.00 C ATOM 253 O LEU A 17 22.380 25.653 9.577 1.00 0.00 O ATOM 254 CB LEU A 17 23.637 27.368 12.051 1.00 0.00 C ATOM 255 CG LEU A 17 23.774 28.738 12.715 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.163 28.796 14.115 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.235 29.107 12.859 1.00 0.00 C ATOM 0 H LEU A 17 22.321 28.474 10.122 1.00 0.00 H new ATOM 0 HA LEU A 17 25.011 27.346 10.343 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.615 27.024 12.211 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.292 26.677 12.582 1.00 0.00 H new ATOM 0 HG LEU A 17 23.238 29.430 12.066 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.295 29.796 14.528 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.099 28.565 14.058 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.658 28.069 14.759 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.318 30.085 13.333 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.740 28.362 13.474 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.701 29.141 11.874 1.00 0.00 H new ATOM 269 N LEU A 18 24.319 24.854 10.396 1.00 0.00 N ATOM 270 CA LEU A 18 23.961 23.432 10.376 1.00 0.00 C ATOM 271 C LEU A 18 23.520 23.045 11.799 1.00 0.00 C ATOM 272 O LEU A 18 23.636 23.845 12.729 1.00 0.00 O ATOM 273 CB LEU A 18 25.138 22.566 9.886 1.00 0.00 C ATOM 274 CG LEU A 18 25.459 22.692 8.386 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.714 21.879 8.071 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.328 22.172 7.494 1.00 0.00 C ATOM 0 H LEU A 18 25.288 25.019 10.670 1.00 0.00 H new ATOM 0 HA LEU A 18 23.145 23.255 9.675 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.028 22.833 10.456 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.918 21.522 10.109 1.00 0.00 H new ATOM 0 HG LEU A 18 25.599 23.753 8.179 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.946 21.965 7.009 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.551 22.259 8.657 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.542 20.832 8.321 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.609 22.286 6.447 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.150 21.119 7.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.419 22.741 7.690 1.00 0.00 H new ATOM 288 N GLY A 19 23.022 21.824 11.976 1.00 0.00 N ATOM 289 CA GLY A 19 22.562 21.284 13.254 1.00 0.00 C ATOM 290 C GLY A 19 23.145 19.894 13.468 1.00 0.00 C ATOM 291 O GLY A 19 23.252 19.132 12.508 1.00 0.00 O ATOM 0 H GLY A 19 22.924 21.160 11.208 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.864 21.944 14.067 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.473 21.238 13.269 1.00 0.00 H new ATOM 295 N LYS A 20 23.577 19.582 14.694 1.00 0.00 N ATOM 296 CA LYS A 20 24.261 18.325 15.040 1.00 0.00 C ATOM 297 C LYS A 20 23.764 17.807 16.394 1.00 0.00 C ATOM 298 O LYS A 20 23.591 18.596 17.328 1.00 0.00 O ATOM 299 CB LYS A 20 25.784 18.550 15.028 1.00 0.00 C ATOM 300 CG LYS A 20 26.292 19.093 13.675 1.00 0.00 C ATOM 301 CD LYS A 20 27.807 19.274 13.684 1.00 0.00 C ATOM 302 CE LYS A 20 28.275 20.022 12.426 1.00 0.00 C ATOM 303 NZ LYS A 20 29.742 20.236 12.419 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.460 20.207 15.492 1.00 0.00 H new ATOM 0 HA LYS A 20 24.029 17.560 14.299 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.051 19.250 15.820 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.288 17.610 15.251 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.010 18.407 12.876 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.811 20.047 13.460 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.106 19.828 14.574 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.294 18.300 13.736 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.987 19.456 11.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.768 20.985 12.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.015 20.744 11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.015 20.798 13.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.227 19.317 12.448 1.00 0.00 H new ATOM 317 N CYS A 21 23.520 16.500 16.513 1.00 0.00 N ATOM 318 CA CYS A 21 23.113 15.900 17.787 1.00 0.00 C ATOM 319 C CYS A 21 24.318 15.568 18.685 1.00 0.00 C ATOM 320 O CYS A 21 25.367 15.140 18.199 1.00 0.00 O ATOM 321 CB CYS A 21 22.182 14.699 17.568 1.00 0.00 C ATOM 322 SG CYS A 21 21.487 14.046 19.115 1.00 0.00 S ATOM 0 H CYS A 21 23.597 15.836 15.743 1.00 0.00 H new ATOM 0 HA CYS A 21 22.536 16.648 18.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.367 14.994 16.906 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.733 13.907 17.061 1.00 0.00 H new ATOM 327 N ILE A 22 24.165 15.762 19.998 1.00 0.00 N ATOM 328 CA ILE A 22 25.128 15.381 21.041 1.00 0.00 C ATOM 329 C ILE A 22 24.332 14.894 22.258 1.00 0.00 C ATOM 330 O ILE A 22 23.570 15.667 22.843 1.00 0.00 O ATOM 331 CB ILE A 22 26.064 16.555 21.448 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.752 17.246 20.245 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.124 16.041 22.444 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.553 18.499 20.614 1.00 0.00 C ATOM 0 H ILE A 22 23.332 16.208 20.382 1.00 0.00 H new ATOM 0 HA ILE A 22 25.774 14.595 20.651 1.00 0.00 H new ATOM 0 HB ILE A 22 25.436 17.315 21.913 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.419 16.531 19.763 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.992 17.517 19.513 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.782 16.862 22.731 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.629 15.646 23.331 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.712 15.252 21.975 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.002 18.921 19.715 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.889 19.235 21.068 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.338 18.233 21.322 1.00 0.00 H new ATOM 346 N GLY A 23 24.487 13.629 22.654 1.00 0.00 N ATOM 347 CA GLY A 23 23.862 13.103 23.874 1.00 0.00 C ATOM 348 C GLY A 23 22.328 13.191 23.880 1.00 0.00 C ATOM 349 O GLY A 23 21.746 13.609 24.881 1.00 0.00 O ATOM 0 H GLY A 23 25.044 12.943 22.144 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.156 12.061 24.000 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.250 13.650 24.733 1.00 0.00 H new ATOM 353 N GLU A 24 21.673 12.819 22.773 1.00 0.00 N ATOM 354 CA GLU A 24 20.208 12.835 22.604 1.00 0.00 C ATOM 355 C GLU A 24 19.557 14.239 22.557 1.00 0.00 C ATOM 356 O GLU A 24 18.396 14.404 22.932 1.00 0.00 O ATOM 357 CB GLU A 24 19.495 11.885 23.595 1.00 0.00 C ATOM 358 CG GLU A 24 20.114 10.487 23.745 1.00 0.00 C ATOM 359 CD GLU A 24 20.174 9.713 22.428 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.270 9.240 22.055 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.120 9.519 21.771 1.00 0.00 O1- ATOM 0 H GLU A 24 22.161 12.487 21.941 1.00 0.00 H new ATOM 0 HA GLU A 24 20.053 12.444 21.598 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.477 12.361 24.576 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.459 11.770 23.277 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.122 10.584 24.149 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.534 9.915 24.469 1.00 0.00 H new ATOM 368 N GLU A 25 20.265 15.274 22.092 1.00 0.00 N ATOM 369 CA GLU A 25 19.684 16.597 21.774 1.00 0.00 C ATOM 370 C GLU A 25 20.438 17.284 20.625 1.00 0.00 C ATOM 371 O GLU A 25 21.658 17.131 20.506 1.00 0.00 O ATOM 372 CB GLU A 25 19.630 17.497 23.023 1.00 0.00 C ATOM 373 CG GLU A 25 20.994 18.040 23.464 1.00 0.00 C ATOM 374 CD GLU A 25 20.931 18.920 24.714 1.00 0.00 C ATOM 375 OE1 GLU A 25 21.930 19.629 24.984 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.906 18.916 25.445 1.00 0.00 O1- ATOM 0 H GLU A 25 21.269 15.223 21.922 1.00 0.00 H new ATOM 0 HA GLU A 25 18.660 16.431 21.439 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.964 18.337 22.824 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.193 16.932 23.846 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.665 17.202 23.654 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.427 18.616 22.646 1.00 0.00 H new ATOM 383 N CYS A 26 19.745 18.063 19.788 1.00 0.00 N ATOM 384 CA CYS A 26 20.383 18.852 18.723 1.00 0.00 C ATOM 385 C CYS A 26 20.815 20.261 19.180 1.00 0.00 C ATOM 386 O CYS A 26 20.214 20.847 20.086 1.00 0.00 O ATOM 387 CB CYS A 26 19.502 18.905 17.465 1.00 0.00 C ATOM 388 SG CYS A 26 20.416 19.489 16.006 1.00 0.00 S ATOM 0 H CYS A 26 18.731 18.166 19.827 1.00 0.00 H new ATOM 0 HA CYS A 26 21.305 18.330 18.467 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.098 17.912 17.265 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.653 19.564 17.646 1.00 0.00 H new ATOM 393 N LYS A 27 21.842 20.814 18.520 1.00 0.00 N ATOM 394 CA LYS A 27 22.334 22.192 18.667 1.00 0.00 C ATOM 395 C LYS A 27 22.885 22.709 17.328 1.00 0.00 C ATOM 396 O LYS A 27 23.450 21.926 16.560 1.00 0.00 O ATOM 397 CB LYS A 27 23.389 22.204 19.787 1.00 0.00 C ATOM 398 CG LYS A 27 23.923 23.606 20.121 1.00 0.00 C ATOM 399 CD LYS A 27 24.827 23.620 21.362 1.00 0.00 C ATOM 400 CE LYS A 27 24.076 23.177 22.627 1.00 0.00 C ATOM 401 NZ LYS A 27 24.802 23.553 23.858 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.380 20.285 17.834 1.00 0.00 H new ATOM 0 HA LYS A 27 21.525 22.868 18.944 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.956 21.767 20.686 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.224 21.568 19.494 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.481 23.990 19.267 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.082 24.281 20.282 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.679 22.961 21.197 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.225 24.624 21.509 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.084 23.629 22.638 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.933 22.097 22.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.263 23.237 24.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.739 23.101 23.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.916 24.586 23.892 1.00 0.00 H new ATOM 415 N CYS A 28 22.705 23.999 17.029 1.00 0.00 N ATOM 416 CA CYS A 28 23.209 24.609 15.792 1.00 0.00 C ATOM 417 C CYS A 28 24.683 25.053 15.870 1.00 0.00 C ATOM 418 O CYS A 28 25.188 25.409 16.937 1.00 0.00 O ATOM 419 CB CYS A 28 22.334 25.787 15.365 1.00 0.00 C ATOM 420 SG CYS A 28 20.560 25.442 15.169 1.00 0.00 S ATOM 0 H CYS A 28 22.207 24.650 17.636 1.00 0.00 H new ATOM 0 HA CYS A 28 23.159 23.821 15.041 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.449 26.583 16.101 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.715 26.171 14.418 1.00 0.00 H new ATOM 425 N VAL A 29 25.360 25.094 14.716 1.00 0.00 N ATOM 426 CA VAL A 29 26.792 25.437 14.573 1.00 0.00 C ATOM 427 C VAL A 29 27.118 25.971 13.163 1.00 0.00 C ATOM 428 O VAL A 29 26.560 25.476 12.178 1.00 0.00 O ATOM 429 CB VAL A 29 27.732 24.248 14.870 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.153 24.186 16.337 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.161 22.878 14.484 1.00 0.00 C ATOM 0 H VAL A 29 24.917 24.883 13.822 1.00 0.00 H new ATOM 0 HA VAL A 29 26.968 26.215 15.315 1.00 0.00 H new ATOM 0 HB VAL A 29 28.596 24.449 14.237 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.813 23.332 16.490 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.678 25.103 16.604 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.269 24.079 16.965 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.885 22.100 14.726 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.238 22.700 15.036 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.953 22.859 13.414 1.00 0.00 H new ATOM 441 N PRO A 30 28.027 26.958 13.027 1.00 0.00 N ATOM 442 CA PRO A 30 28.249 27.690 11.773 1.00 0.00 C ATOM 443 C PRO A 30 29.155 26.970 10.768 1.00 0.00 C ATOM 444 O PRO A 30 29.089 27.258 9.571 1.00 0.00 O ATOM 445 CB PRO A 30 28.877 29.018 12.214 1.00 0.00 C ATOM 446 CG PRO A 30 29.691 28.627 13.447 1.00 0.00 C ATOM 447 CD PRO A 30 28.844 27.529 14.092 1.00 0.00 C ATOM 0 HA PRO A 30 27.308 27.803 11.235 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.508 29.444 11.434 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.118 29.763 12.452 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.682 28.264 13.176 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.834 29.473 14.120 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.477 26.767 14.546 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.218 27.937 14.885 1.00 0.00 H new ATOM 455 N HIS A 31 29.973 26.032 11.251 1.00 0.00 N ATOM 456 CA HIS A 31 31.068 25.366 10.523 1.00 0.00 C ATOM 457 C HIS A 31 30.632 24.696 9.220 1.00 0.00 C ATOM 458 O HIS A 31 31.275 24.956 8.177 1.00 0.00 O ATOM 459 CB HIS A 31 31.753 24.347 11.453 1.00 0.00 C ATOM 460 CG HIS A 31 32.058 24.848 12.839 1.00 0.00 C ATOM 461 ND1 HIS A 31 32.925 25.898 13.151 1.00 0.00 N ATOM 462 CD2 HIS A 31 31.529 24.349 13.988 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.907 25.988 14.496 1.00 0.00 C ATOM 464 NE2 HIS A 31 32.068 25.081 15.015 1.00 0.00 N ATOM 465 OXT HIS A 31 29.678 23.890 9.256 1.00 0.00 O1- ATOM 0 H HIS A 31 29.889 25.695 12.210 1.00 0.00 H new ATOM 0 HA HIS A 31 31.770 26.146 10.228 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.115 23.467 11.534 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.684 24.023 10.988 1.00 0.00 H new ATOM 0 HD2 HIS A 31 30.823 23.536 14.075 1.00 0.00 H new ATOM 0 HE1 HIS A 31 33.487 26.692 15.074 1.00 0.00 H new ATOM 0 HE2 HIS A 31 31.865 24.956 16.007 1.00 0.00 H new TER 473 HIS A 31