USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HD1:sc= -4.97! C(o=-6.8!,f=-16!) USER MOD Set 1.2: A 7 ASN : amide:sc= -1.87 K(o=-6.8,f=-16!) USER MOD Single : A 11 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.54) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.137 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -3.16! (180deg=-5.88!) USER MOD Single : A 28 SER OG : rot -30:sc= 0.182 USER MOD Single : A 32 SER OG : rot 180:sc= -0.271 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 5.557 -6.914 7.908 1.00 0.00 N ATOM 17 CA CYS A 3 5.128 -6.226 6.656 1.00 0.00 C ATOM 18 C CYS A 3 3.878 -5.403 6.948 1.00 0.00 C ATOM 19 O CYS A 3 3.582 -5.068 8.077 1.00 0.00 O ATOM 20 CB CYS A 3 4.818 -7.270 5.572 1.00 0.00 C ATOM 21 SG CYS A 3 5.615 -8.842 5.988 1.00 0.00 S ATOM 0 HA CYS A 3 5.926 -5.573 6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.740 -7.410 5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.172 -6.918 4.603 1.00 0.00 H new ATOM 26 N LEU A 4 3.148 -5.078 5.930 1.00 0.00 N ATOM 27 CA LEU A 4 1.918 -4.278 6.109 1.00 0.00 C ATOM 28 C LEU A 4 0.718 -5.240 6.232 1.00 0.00 C ATOM 29 O LEU A 4 0.523 -6.078 5.378 1.00 0.00 O ATOM 30 CB LEU A 4 1.721 -3.391 4.858 1.00 0.00 C ATOM 31 CG LEU A 4 1.928 -1.882 5.140 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.430 -1.481 6.527 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.406 -1.524 5.036 1.00 0.00 C ATOM 0 H LEU A 4 3.355 -5.337 4.965 1.00 0.00 H new ATOM 0 HA LEU A 4 1.995 -3.658 7.002 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.418 -3.708 4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.716 -3.546 4.465 1.00 0.00 H new ATOM 0 HG LEU A 4 1.349 -1.340 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.596 -0.415 6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.365 -1.697 6.608 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.973 -2.045 7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.538 -0.461 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.973 -2.104 5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.766 -1.751 4.033 1.00 0.00 H new ATOM 45 N PRO A 5 -0.100 -5.123 7.257 1.00 0.00 N ATOM 46 CA PRO A 5 -1.291 -6.009 7.411 1.00 0.00 C ATOM 47 C PRO A 5 -2.222 -5.898 6.201 1.00 0.00 C ATOM 48 O PRO A 5 -2.270 -4.884 5.533 1.00 0.00 O ATOM 49 CB PRO A 5 -1.979 -5.498 8.685 1.00 0.00 C ATOM 50 CG PRO A 5 -0.908 -4.779 9.435 1.00 0.00 C ATOM 51 CD PRO A 5 0.003 -4.170 8.377 1.00 0.00 C ATOM 0 HA PRO A 5 -1.019 -7.062 7.478 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.809 -4.833 8.447 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.388 -6.321 9.271 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.332 -4.007 10.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.356 -5.463 10.080 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.326 -3.172 8.088 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.029 -4.077 8.734 1.00 0.00 H new ATOM 59 N HIS A 6 -2.930 -6.943 5.890 1.00 0.00 N ATOM 60 CA HIS A 6 -3.822 -6.910 4.699 1.00 0.00 C ATOM 61 C HIS A 6 -4.611 -5.595 4.648 1.00 0.00 C ATOM 62 O HIS A 6 -5.247 -5.193 5.603 1.00 0.00 O ATOM 63 CB HIS A 6 -4.796 -8.091 4.763 1.00 0.00 C ATOM 64 CG HIS A 6 -5.382 -8.328 3.399 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.737 -8.567 3.204 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.810 -8.368 2.154 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.931 -8.736 1.882 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.789 -8.624 1.201 1.00 0.00 N ATOM 0 H HIS A 6 -2.931 -7.821 6.409 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.210 -6.981 3.800 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.278 -8.986 5.109 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.589 -7.884 5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.760 -8.223 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.891 -8.937 1.430 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -5.661 -8.709 0.193 1.00 0.00 H new ATOM 76 N ASN A 7 -4.585 -4.943 3.515 1.00 0.00 N ATOM 77 CA ASN A 7 -5.340 -3.670 3.335 1.00 0.00 C ATOM 78 C ASN A 7 -4.959 -2.606 4.382 1.00 0.00 C ATOM 79 O ASN A 7 -5.795 -1.822 4.787 1.00 0.00 O ATOM 80 CB ASN A 7 -6.843 -3.962 3.433 1.00 0.00 C ATOM 81 CG ASN A 7 -7.104 -5.430 3.082 1.00 0.00 C ATOM 82 OD1 ASN A 7 -6.802 -5.870 1.992 1.00 0.00 O ATOM 83 ND2 ASN A 7 -7.654 -6.211 3.969 1.00 0.00 N ATOM 0 H ASN A 7 -4.063 -5.246 2.693 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.084 -3.269 2.354 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.200 -3.749 4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.395 -3.311 2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.830 -7.191 3.747 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.908 -5.842 4.885 1.00 0.00 H new ATOM 90 N ARG A 8 -3.724 -2.532 4.811 1.00 0.00 N ATOM 91 CA ARG A 8 -3.365 -1.469 5.808 1.00 0.00 C ATOM 92 C ARG A 8 -2.937 -0.208 5.046 1.00 0.00 C ATOM 93 O ARG A 8 -2.722 -0.246 3.855 1.00 0.00 O ATOM 94 CB ARG A 8 -2.223 -1.936 6.723 1.00 0.00 C ATOM 95 CG ARG A 8 -2.345 -1.265 8.113 1.00 0.00 C ATOM 96 CD ARG A 8 -1.196 -0.271 8.344 1.00 0.00 C ATOM 97 NE ARG A 8 -0.033 -0.982 8.955 1.00 0.00 N ATOM 98 CZ ARG A 8 0.165 -0.941 10.248 1.00 0.00 C ATOM 99 NH1 ARG A 8 -0.657 -0.286 11.022 1.00 0.00 N ATOM 100 NH2 ARG A 8 1.187 -1.562 10.766 1.00 0.00 N ATOM 0 H ARG A 8 -2.961 -3.145 4.524 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.232 -1.258 6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.253 -3.020 6.830 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.262 -1.687 6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.301 -0.746 8.188 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.334 -2.028 8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.901 0.185 7.399 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.526 0.536 8.998 1.00 0.00 H new ATOM 0 HE ARG A 8 0.611 -1.503 8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.460 0.198 10.620 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.497 -0.258 12.029 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.829 -2.078 10.164 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.345 -1.532 11.773 1.00 0.00 H new ATOM 114 N PHE A 9 -2.828 0.912 5.711 1.00 0.00 N ATOM 115 CA PHE A 9 -2.437 2.166 4.996 1.00 0.00 C ATOM 116 C PHE A 9 -0.963 2.123 4.591 1.00 0.00 C ATOM 117 O PHE A 9 -0.082 1.956 5.411 1.00 0.00 O ATOM 118 CB PHE A 9 -2.702 3.373 5.897 1.00 0.00 C ATOM 119 CG PHE A 9 -4.185 3.453 6.181 1.00 0.00 C ATOM 120 CD1 PHE A 9 -5.082 3.731 5.141 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.666 3.247 7.480 1.00 0.00 C ATOM 122 CE1 PHE A 9 -6.457 3.801 5.401 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.040 3.318 7.740 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.935 3.595 6.700 1.00 0.00 C ATOM 0 H PHE A 9 -2.991 1.014 6.713 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.035 2.253 4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.144 3.278 6.829 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.361 4.288 5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.713 3.891 4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.976 3.033 8.283 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.148 4.014 4.599 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.409 3.159 8.742 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.995 3.650 6.900 1.00 0.00 H new ATOM 134 N CYS A 10 -0.694 2.277 3.321 1.00 0.00 N ATOM 135 CA CYS A 10 0.715 2.252 2.839 1.00 0.00 C ATOM 136 C CYS A 10 0.810 2.971 1.492 1.00 0.00 C ATOM 137 O CYS A 10 -0.179 3.184 0.824 1.00 0.00 O ATOM 138 CB CYS A 10 1.166 0.791 2.679 1.00 0.00 C ATOM 139 SG CYS A 10 1.804 0.505 1.004 1.00 0.00 S ATOM 0 H CYS A 10 -1.395 2.420 2.594 1.00 0.00 H new ATOM 0 HA CYS A 10 1.359 2.757 3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.938 0.560 3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.328 0.122 2.875 1.00 0.00 H new ATOM 144 N ASN A 11 2.001 3.311 1.077 1.00 0.00 N ATOM 145 CA ASN A 11 2.180 3.978 -0.246 1.00 0.00 C ATOM 146 C ASN A 11 3.255 3.210 -1.014 1.00 0.00 C ATOM 147 O ASN A 11 4.238 2.776 -0.448 1.00 0.00 O ATOM 148 CB ASN A 11 2.631 5.426 -0.058 1.00 0.00 C ATOM 149 CG ASN A 11 1.628 6.166 0.827 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.444 6.171 0.550 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.052 6.796 1.887 1.00 0.00 N ATOM 0 H ASN A 11 2.862 3.155 1.600 1.00 0.00 H new ATOM 0 HA ASN A 11 1.236 3.980 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.621 5.453 0.397 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.711 5.921 -1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.391 7.293 2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.045 6.792 2.120 1.00 0.00 H new ATOM 158 N ALA A 12 3.082 3.034 -2.289 1.00 0.00 N ATOM 159 CA ALA A 12 4.099 2.287 -3.076 1.00 0.00 C ATOM 160 C ALA A 12 5.473 2.930 -2.879 1.00 0.00 C ATOM 161 O ALA A 12 6.494 2.304 -3.086 1.00 0.00 O ATOM 162 CB ALA A 12 3.726 2.318 -4.560 1.00 0.00 C ATOM 0 H ALA A 12 2.282 3.374 -2.822 1.00 0.00 H new ATOM 0 HA ALA A 12 4.131 1.253 -2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.473 1.770 -5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.749 1.855 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.690 3.351 -4.905 1.00 0.00 H new ATOM 168 N LEU A 13 5.507 4.185 -2.511 1.00 0.00 N ATOM 169 CA LEU A 13 6.818 4.879 -2.339 1.00 0.00 C ATOM 170 C LEU A 13 6.950 5.490 -0.937 1.00 0.00 C ATOM 171 O LEU A 13 8.012 5.466 -0.347 1.00 0.00 O ATOM 172 CB LEU A 13 6.911 5.989 -3.388 1.00 0.00 C ATOM 173 CG LEU A 13 8.251 6.738 -3.253 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.676 7.270 -4.624 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.110 7.919 -2.276 1.00 0.00 C ATOM 0 H LEU A 13 4.685 4.758 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 13 7.623 4.154 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.823 5.563 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.082 6.686 -3.265 1.00 0.00 H new ATOM 0 HG LEU A 13 9.002 6.047 -2.870 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.624 7.800 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.793 6.437 -5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.914 7.952 -5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.065 8.438 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.353 8.610 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.812 7.547 -1.296 1.00 0.00 H new ATOM 187 N SER A 14 5.902 6.062 -0.400 1.00 0.00 N ATOM 188 CA SER A 14 6.017 6.696 0.952 1.00 0.00 C ATOM 189 C SER A 14 5.548 5.731 2.044 1.00 0.00 C ATOM 190 O SER A 14 4.379 5.658 2.368 1.00 0.00 O ATOM 191 CB SER A 14 5.155 7.958 0.989 1.00 0.00 C ATOM 192 OG SER A 14 5.445 8.688 2.174 1.00 0.00 O ATOM 0 H SER A 14 4.980 6.118 -0.833 1.00 0.00 H new ATOM 0 HA SER A 14 7.062 6.948 1.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.352 8.573 0.111 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.098 7.692 0.961 1.00 0.00 H new ATOM 0 HG SER A 14 4.896 9.499 2.201 1.00 0.00 H new ATOM 198 N GLY A 15 6.462 5.008 2.633 1.00 0.00 N ATOM 199 CA GLY A 15 6.091 4.060 3.720 1.00 0.00 C ATOM 200 C GLY A 15 6.365 2.623 3.263 1.00 0.00 C ATOM 201 O GLY A 15 6.438 2.344 2.083 1.00 0.00 O ATOM 0 H GLY A 15 7.456 5.034 2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.663 4.281 4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.038 4.177 3.975 1.00 0.00 H new ATOM 205 N PRO A 16 6.497 1.718 4.196 1.00 0.00 N ATOM 206 CA PRO A 16 6.749 0.274 3.898 1.00 0.00 C ATOM 207 C PRO A 16 5.688 -0.305 2.956 1.00 0.00 C ATOM 208 O PRO A 16 4.711 0.342 2.639 1.00 0.00 O ATOM 209 CB PRO A 16 6.669 -0.405 5.267 1.00 0.00 C ATOM 210 CG PRO A 16 6.949 0.669 6.259 1.00 0.00 C ATOM 211 CD PRO A 16 6.431 1.967 5.645 1.00 0.00 C ATOM 0 HA PRO A 16 7.705 0.123 3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.685 -0.844 5.431 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.396 -1.213 5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.452 0.462 7.207 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.017 0.737 6.467 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.413 2.184 5.968 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.046 2.820 5.933 1.00 0.00 H new ATOM 219 N ARG A 17 5.875 -1.520 2.508 1.00 0.00 N ATOM 220 CA ARG A 17 4.886 -2.143 1.594 1.00 0.00 C ATOM 221 C ARG A 17 4.491 -3.519 2.138 1.00 0.00 C ATOM 222 O ARG A 17 5.122 -4.047 3.031 1.00 0.00 O ATOM 223 CB ARG A 17 5.474 -2.256 0.172 1.00 0.00 C ATOM 224 CG ARG A 17 6.344 -3.517 0.029 1.00 0.00 C ATOM 225 CD ARG A 17 7.774 -3.226 0.491 1.00 0.00 C ATOM 226 NE ARG A 17 8.398 -4.495 0.971 1.00 0.00 N ATOM 227 CZ ARG A 17 8.340 -4.818 2.237 1.00 0.00 C ATOM 228 NH1 ARG A 17 7.759 -4.021 3.094 1.00 0.00 N ATOM 229 NH2 ARG A 17 8.864 -5.941 2.648 1.00 0.00 N ATOM 0 H ARG A 17 6.677 -2.106 2.741 1.00 0.00 H new ATOM 0 HA ARG A 17 3.994 -1.519 1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.665 -2.284 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.072 -1.372 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.921 -4.329 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.350 -3.848 -1.009 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.357 -2.807 -0.329 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.768 -2.484 1.289 1.00 0.00 H new ATOM 0 HE ARG A 17 8.871 -5.111 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.348 -3.143 2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.716 -4.277 4.080 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.318 -6.566 1.982 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.819 -6.194 3.635 1.00 0.00 H new ATOM 243 N CYS A 18 3.444 -4.098 1.621 1.00 0.00 N ATOM 244 CA CYS A 18 3.010 -5.430 2.127 1.00 0.00 C ATOM 245 C CYS A 18 4.026 -6.503 1.777 1.00 0.00 C ATOM 246 O CYS A 18 4.939 -6.298 1.004 1.00 0.00 O ATOM 247 CB CYS A 18 1.667 -5.819 1.518 1.00 0.00 C ATOM 248 SG CYS A 18 0.591 -6.449 2.836 1.00 0.00 S ATOM 0 H CYS A 18 2.871 -3.708 0.872 1.00 0.00 H new ATOM 0 HA CYS A 18 2.921 -5.355 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.207 -4.957 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.807 -6.579 0.749 1.00 0.00 H new ATOM 253 N CYS A 19 3.855 -7.661 2.343 1.00 0.00 N ATOM 254 CA CYS A 19 4.783 -8.772 2.052 1.00 0.00 C ATOM 255 C CYS A 19 4.322 -9.474 0.776 1.00 0.00 C ATOM 256 O CYS A 19 3.507 -8.966 0.022 1.00 0.00 O ATOM 257 CB CYS A 19 4.772 -9.759 3.222 1.00 0.00 C ATOM 258 SG CYS A 19 6.275 -9.552 4.214 1.00 0.00 S ATOM 0 H CYS A 19 3.106 -7.883 2.999 1.00 0.00 H new ATOM 0 HA CYS A 19 5.795 -8.392 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.891 -9.593 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.710 -10.781 2.847 1.00 0.00 H new ATOM 263 N SER A 20 4.835 -10.635 0.531 1.00 0.00 N ATOM 264 CA SER A 20 4.443 -11.370 -0.701 1.00 0.00 C ATOM 265 C SER A 20 2.991 -11.822 -0.599 1.00 0.00 C ATOM 266 O SER A 20 2.530 -12.256 0.438 1.00 0.00 O ATOM 267 CB SER A 20 5.353 -12.590 -0.883 1.00 0.00 C ATOM 268 OG SER A 20 6.312 -12.620 0.167 1.00 0.00 O ATOM 0 H SER A 20 5.510 -11.113 1.128 1.00 0.00 H new ATOM 0 HA SER A 20 4.549 -10.708 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.760 -13.505 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.855 -12.543 -1.849 1.00 0.00 H new ATOM 0 HG SER A 20 6.895 -13.400 0.055 1.00 0.00 H new ATOM 274 N GLY A 21 2.276 -11.729 -1.683 1.00 0.00 N ATOM 275 CA GLY A 21 0.855 -12.159 -1.683 1.00 0.00 C ATOM 276 C GLY A 21 -0.064 -10.946 -1.547 1.00 0.00 C ATOM 277 O GLY A 21 -1.233 -11.022 -1.870 1.00 0.00 O ATOM 0 H GLY A 21 2.619 -11.371 -2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.629 -12.694 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.677 -12.853 -0.861 1.00 0.00 H new ATOM 281 N LEU A 22 0.432 -9.824 -1.072 1.00 0.00 N ATOM 282 CA LEU A 22 -0.462 -8.638 -0.931 1.00 0.00 C ATOM 283 C LEU A 22 0.152 -7.461 -1.694 1.00 0.00 C ATOM 284 O LEU A 22 1.328 -7.460 -2.002 1.00 0.00 O ATOM 285 CB LEU A 22 -0.633 -8.300 0.546 1.00 0.00 C ATOM 286 CG LEU A 22 -0.756 -9.594 1.364 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.791 -9.258 2.860 1.00 0.00 C ATOM 288 CD2 LEU A 22 -2.042 -10.342 0.973 1.00 0.00 C ATOM 0 H LEU A 22 1.400 -9.684 -0.782 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.446 -8.854 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.219 -7.717 0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.521 -7.684 0.687 1.00 0.00 H new ATOM 0 HG LEU A 22 0.104 -10.230 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.878 -10.178 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.127 -8.741 3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.647 -8.616 3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.122 -11.259 1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.906 -9.708 1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.010 -10.590 -0.088 1.00 0.00 H new ATOM 300 N LYS A 23 -0.634 -6.472 -2.033 1.00 0.00 N ATOM 301 CA LYS A 23 -0.094 -5.320 -2.809 1.00 0.00 C ATOM 302 C LYS A 23 -0.710 -4.020 -2.310 1.00 0.00 C ATOM 303 O LYS A 23 -1.851 -3.974 -1.909 1.00 0.00 O ATOM 304 CB LYS A 23 -0.444 -5.479 -4.288 1.00 0.00 C ATOM 305 CG LYS A 23 -0.774 -6.942 -4.623 1.00 0.00 C ATOM 306 CD LYS A 23 -1.620 -6.999 -5.902 1.00 0.00 C ATOM 307 CE LYS A 23 -3.088 -6.705 -5.562 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.910 -6.774 -6.803 1.00 0.00 N ATOM 0 H LYS A 23 -1.627 -6.414 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 23 0.988 -5.295 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.296 -4.845 -4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.392 -5.142 -4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.146 -7.511 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.315 -7.402 -3.796 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.252 -6.273 -6.626 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.533 -7.982 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.454 -7.425 -4.830 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.177 -5.718 -5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.904 -6.575 -6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.566 -6.070 -7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.835 -7.725 -7.217 1.00 0.00 H new ATOM 322 N CYS A 24 0.030 -2.959 -2.363 1.00 0.00 N ATOM 323 CA CYS A 24 -0.510 -1.649 -1.920 1.00 0.00 C ATOM 324 C CYS A 24 -1.274 -0.996 -3.084 1.00 0.00 C ATOM 325 O CYS A 24 -0.691 -0.399 -3.968 1.00 0.00 O ATOM 326 CB CYS A 24 0.664 -0.769 -1.487 1.00 0.00 C ATOM 327 SG CYS A 24 0.153 0.346 -0.154 1.00 0.00 S ATOM 0 H CYS A 24 0.994 -2.939 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.197 -1.776 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.492 -1.394 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.026 -0.190 -2.336 1.00 0.00 H new ATOM 332 N LYS A 25 -2.582 -1.111 -3.090 1.00 0.00 N ATOM 333 CA LYS A 25 -3.390 -0.506 -4.196 1.00 0.00 C ATOM 334 C LYS A 25 -3.846 0.901 -3.803 1.00 0.00 C ATOM 335 O LYS A 25 -3.732 1.293 -2.668 1.00 0.00 O ATOM 336 CB LYS A 25 -4.621 -1.376 -4.485 1.00 0.00 C ATOM 337 CG LYS A 25 -5.645 -1.283 -3.334 1.00 0.00 C ATOM 338 CD LYS A 25 -7.058 -1.176 -3.914 1.00 0.00 C ATOM 339 CE LYS A 25 -8.091 -1.528 -2.839 1.00 0.00 C ATOM 340 NZ LYS A 25 -7.533 -1.230 -1.491 1.00 0.00 N ATOM 0 H LYS A 25 -3.124 -1.598 -2.376 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.769 -0.449 -5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.086 -1.056 -5.417 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.314 -2.413 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.569 -2.162 -2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.430 -0.415 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.234 -0.165 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.163 -1.848 -4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.006 -0.957 -2.999 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.357 -2.583 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.310 -1.023 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.997 -2.052 -1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.902 -0.406 -1.551 1.00 0.00 H new ATOM 354 N GLU A 26 -4.357 1.659 -4.739 1.00 0.00 N ATOM 355 CA GLU A 26 -4.808 3.040 -4.431 1.00 0.00 C ATOM 356 C GLU A 26 -6.225 3.028 -3.839 1.00 0.00 C ATOM 357 O GLU A 26 -7.043 2.193 -4.169 1.00 0.00 O ATOM 358 CB GLU A 26 -4.802 3.864 -5.716 1.00 0.00 C ATOM 359 CG GLU A 26 -5.217 5.305 -5.409 1.00 0.00 C ATOM 360 CD GLU A 26 -5.188 6.132 -6.696 1.00 0.00 C ATOM 361 OE1 GLU A 26 -6.116 6.005 -7.479 1.00 0.00 O ATOM 362 OE2 GLU A 26 -4.239 6.877 -6.876 1.00 0.00 O ATOM 0 H GLU A 26 -4.480 1.373 -5.710 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.130 3.479 -3.699 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.808 3.849 -6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.486 3.426 -6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.217 5.322 -4.976 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.543 5.739 -4.671 1.00 0.00 H new ATOM 369 N LEU A 27 -6.506 3.955 -2.952 1.00 0.00 N ATOM 370 CA LEU A 27 -7.855 4.028 -2.302 1.00 0.00 C ATOM 371 C LEU A 27 -8.427 5.442 -2.452 1.00 0.00 C ATOM 372 O LEU A 27 -9.561 5.701 -2.103 1.00 0.00 O ATOM 373 CB LEU A 27 -7.702 3.695 -0.818 1.00 0.00 C ATOM 374 CG LEU A 27 -8.636 2.548 -0.367 1.00 0.00 C ATOM 375 CD1 LEU A 27 -10.017 3.111 -0.019 1.00 0.00 C ATOM 376 CD2 LEU A 27 -8.780 1.474 -1.456 1.00 0.00 C ATOM 0 H LEU A 27 -5.849 4.673 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.533 3.319 -2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.668 3.417 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.914 4.585 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.191 2.082 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.672 2.299 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.921 3.837 0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.443 3.599 -0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.443 0.685 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.198 1.923 -2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.801 1.051 -1.682 1.00 0.00 H new ATOM 388 N SER A 28 -7.650 6.355 -2.963 1.00 0.00 N ATOM 389 CA SER A 28 -8.147 7.751 -3.128 1.00 0.00 C ATOM 390 C SER A 28 -7.163 8.527 -4.003 1.00 0.00 C ATOM 391 O SER A 28 -6.490 7.960 -4.841 1.00 0.00 O ATOM 392 CB SER A 28 -8.245 8.421 -1.756 1.00 0.00 C ATOM 393 OG SER A 28 -9.070 7.633 -0.903 1.00 0.00 O ATOM 0 H SER A 28 -6.692 6.196 -3.274 1.00 0.00 H new ATOM 0 HA SER A 28 -9.131 7.741 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.252 8.530 -1.320 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.660 9.424 -1.857 1.00 0.00 H new ATOM 0 HG SER A 28 -9.743 7.165 -1.440 1.00 0.00 H new ATOM 399 N ILE A 29 -7.067 9.816 -3.823 1.00 0.00 N ATOM 400 CA ILE A 29 -6.115 10.600 -4.656 1.00 0.00 C ATOM 401 C ILE A 29 -4.683 10.146 -4.343 1.00 0.00 C ATOM 402 O ILE A 29 -3.895 9.907 -5.238 1.00 0.00 O ATOM 403 CB ILE A 29 -6.306 12.103 -4.368 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.038 12.896 -4.726 1.00 0.00 C ATOM 405 CG2 ILE A 29 -6.645 12.311 -2.886 1.00 0.00 C ATOM 406 CD1 ILE A 29 -4.750 12.770 -6.225 1.00 0.00 C ATOM 0 H ILE A 29 -7.601 10.355 -3.142 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.304 10.431 -5.716 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.127 12.468 -4.985 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.167 13.945 -4.459 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.191 12.522 -4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.779 13.375 -2.689 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.565 11.779 -2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.832 11.927 -2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.851 13.334 -6.471 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.601 11.721 -6.480 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.593 13.165 -6.792 1.00 0.00 H new ATOM 418 N TRP A 30 -4.337 10.014 -3.087 1.00 0.00 N ATOM 419 CA TRP A 30 -2.966 9.565 -2.738 1.00 0.00 C ATOM 420 C TRP A 30 -2.998 8.546 -1.590 1.00 0.00 C ATOM 421 O TRP A 30 -2.076 8.463 -0.804 1.00 0.00 O ATOM 422 CB TRP A 30 -2.131 10.779 -2.337 1.00 0.00 C ATOM 423 CG TRP A 30 -2.945 11.831 -1.628 1.00 0.00 C ATOM 424 CD1 TRP A 30 -2.670 13.154 -1.699 1.00 0.00 C ATOM 425 CD2 TRP A 30 -4.124 11.713 -0.757 1.00 0.00 C ATOM 426 NE1 TRP A 30 -3.583 13.851 -0.936 1.00 0.00 N ATOM 427 CE2 TRP A 30 -4.499 13.015 -0.338 1.00 0.00 C ATOM 428 CE3 TRP A 30 -4.899 10.633 -0.290 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -5.588 13.232 0.503 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -5.998 10.851 0.557 1.00 0.00 C ATOM 431 CH2 TRP A 30 -6.341 12.148 0.954 1.00 0.00 C ATOM 0 H TRP A 30 -4.949 10.199 -2.292 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.521 9.079 -3.606 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.316 10.457 -1.689 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -1.677 11.214 -3.228 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.862 13.595 -2.264 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.580 14.865 -0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.645 9.626 -0.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.848 14.236 0.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.582 10.012 0.904 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -7.186 12.309 1.607 1.00 0.00 H new ATOM 442 N ASP A 31 -4.051 7.770 -1.483 1.00 0.00 N ATOM 443 CA ASP A 31 -4.136 6.764 -0.381 1.00 0.00 C ATOM 444 C ASP A 31 -4.072 5.360 -0.972 1.00 0.00 C ATOM 445 O ASP A 31 -4.812 5.029 -1.874 1.00 0.00 O ATOM 446 CB ASP A 31 -5.458 6.927 0.374 1.00 0.00 C ATOM 447 CG ASP A 31 -5.488 5.952 1.553 1.00 0.00 C ATOM 448 OD1 ASP A 31 -4.590 5.129 1.637 1.00 0.00 O ATOM 449 OD2 ASP A 31 -6.404 6.045 2.353 1.00 0.00 O ATOM 0 H ASP A 31 -4.854 7.791 -2.112 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.304 6.918 0.306 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.563 7.951 0.731 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.298 6.735 -0.294 1.00 0.00 H new ATOM 454 N SER A 32 -3.199 4.530 -0.472 1.00 0.00 N ATOM 455 CA SER A 32 -3.100 3.143 -1.010 1.00 0.00 C ATOM 456 C SER A 32 -3.089 2.149 0.155 1.00 0.00 C ATOM 457 O SER A 32 -2.647 2.469 1.241 1.00 0.00 O ATOM 458 CB SER A 32 -1.809 3.009 -1.822 1.00 0.00 C ATOM 459 OG SER A 32 -1.880 3.859 -2.959 1.00 0.00 O ATOM 0 H SER A 32 -2.551 4.751 0.284 1.00 0.00 H new ATOM 0 HA SER A 32 -3.954 2.932 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.949 3.276 -1.207 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.668 1.974 -2.135 1.00 0.00 H new ATOM 0 HG SER A 32 -1.054 3.777 -3.481 1.00 0.00 H new ATOM 465 N ARG A 33 -3.572 0.946 -0.051 1.00 0.00 N ATOM 466 CA ARG A 33 -3.578 -0.046 1.066 1.00 0.00 C ATOM 467 C ARG A 33 -3.070 -1.403 0.587 1.00 0.00 C ATOM 468 O ARG A 33 -3.279 -1.799 -0.544 1.00 0.00 O ATOM 469 CB ARG A 33 -4.993 -0.217 1.626 1.00 0.00 C ATOM 470 CG ARG A 33 -5.419 1.049 2.378 1.00 0.00 C ATOM 471 CD ARG A 33 -6.602 0.741 3.313 1.00 0.00 C ATOM 472 NE ARG A 33 -7.816 1.468 2.855 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.970 1.215 3.409 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.063 0.302 4.338 1.00 0.00 N ATOM 475 NH2 ARG A 33 -10.034 1.871 3.031 1.00 0.00 N ATOM 0 H ARG A 33 -3.958 0.613 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.919 0.332 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.692 -0.419 0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.026 -1.076 2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.580 1.436 2.957 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.701 1.825 1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.795 -0.332 3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.356 1.035 4.333 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.747 2.162 2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.233 -0.214 4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.965 0.105 4.771 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.963 2.581 2.302 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.936 1.673 3.464 1.00 0.00 H new ATOM 489 N CYS A 34 -2.410 -2.117 1.457 1.00 0.00 N ATOM 490 CA CYS A 34 -1.869 -3.457 1.100 1.00 0.00 C ATOM 491 C CYS A 34 -3.003 -4.398 0.714 1.00 0.00 C ATOM 492 O CYS A 34 -3.680 -4.946 1.553 1.00 0.00 O ATOM 493 CB CYS A 34 -1.124 -4.023 2.307 1.00 0.00 C ATOM 494 SG CYS A 34 -1.261 -5.822 2.337 1.00 0.00 S ATOM 0 H CYS A 34 -2.220 -1.823 2.415 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.192 -3.361 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.074 -3.732 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.535 -3.604 3.226 1.00 0.00 H new ATOM 499 N LEU A 35 -3.207 -4.608 -0.550 1.00 0.00 N ATOM 500 CA LEU A 35 -4.292 -5.534 -0.974 1.00 0.00 C ATOM 501 C LEU A 35 -3.723 -6.949 -1.126 1.00 0.00 C ATOM 502 O LEU A 35 -3.878 -7.779 -0.256 1.00 0.00 O ATOM 503 CB LEU A 35 -4.872 -5.070 -2.318 1.00 0.00 C ATOM 504 CG LEU A 35 -6.422 -5.116 -2.338 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.874 -5.684 -3.676 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.002 -6.009 -1.226 1.00 0.00 C ATOM 0 H LEU A 35 -2.674 -4.182 -1.308 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.081 -5.535 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.538 -4.053 -2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.482 -5.701 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.781 -4.099 -2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.963 -5.723 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.512 -5.047 -4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.472 -6.690 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.090 -6.005 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.636 -7.028 -1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.691 -5.627 -0.254 1.00 0.00 H new