USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 196 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 24 THR OG1 : rot -74:sc= 0.287 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -129:sc= 0.332 (180deg=0) USER MOD Set 2.1: A 5 CYS SG : rot 148:sc= 0.301 USER MOD Set 2.2: A 8 CYS SG : rot -39:sc= 0.42 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -1.09 K(o=-2.4,f=-4.1!) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -2.08 K(o=-2.4,f=-4!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.936 F(o=-2.5,f=-0.94) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 118:sc= -0.859 USER MOD Single : A 15 SER OG : rot 180:sc= -0.127 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0106 USER MOD Single : A 17 ASN : amide:sc= -0.421 K(o=-0.42,f=-2.9!) USER MOD Single : A 19 LYS NZ :NH3+ -133:sc= -1.41 (180deg=-3.72!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.023 (180deg=-0.211) USER MOD Single : A 27 SER OG : rot 180:sc= -0.015 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.231 6.033 -1.539 1.00 0.00 N ATOM 40 CA TYR A 3 -6.432 4.967 -2.205 1.00 0.00 C ATOM 41 C TYR A 3 -6.541 3.715 -1.337 1.00 0.00 C ATOM 42 O TYR A 3 -6.660 3.819 -0.132 1.00 0.00 O ATOM 43 CB TYR A 3 -4.951 5.380 -2.302 1.00 0.00 C ATOM 44 CG TYR A 3 -4.743 6.689 -3.093 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.223 7.902 -2.633 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.056 6.662 -4.294 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.016 9.057 -3.355 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.851 7.819 -5.014 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.329 9.025 -4.551 1.00 0.00 C ATOM 50 OH TYR A 3 -4.118 10.179 -5.278 1.00 0.00 O ATOM 0 HA TYR A 3 -6.806 4.793 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.546 5.500 -1.297 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.386 4.579 -2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.765 7.944 -1.700 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.676 5.724 -4.671 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.395 9.997 -2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.311 7.780 -5.949 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.615 9.966 -6.092 1.00 0.00 H new ATOM 60 N GLN A 4 -6.489 2.585 -1.985 1.00 0.00 N ATOM 61 CA GLN A 4 -6.578 1.268 -1.285 1.00 0.00 C ATOM 62 C GLN A 4 -5.322 0.472 -1.661 1.00 0.00 C ATOM 63 O GLN A 4 -4.645 0.808 -2.614 1.00 0.00 O ATOM 64 CB GLN A 4 -7.887 0.584 -1.765 1.00 0.00 C ATOM 65 CG GLN A 4 -8.095 -0.821 -1.147 1.00 0.00 C ATOM 66 CD GLN A 4 -8.082 -0.775 0.387 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.279 -1.581 1.027 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -8.798 -0.018 1.013 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.386 2.516 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.616 1.351 -0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.737 1.217 -1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.869 0.498 -2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.044 -1.233 -1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.311 -1.492 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.428 0.614 0.519 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.769 -0.015 2.033 1.00 0.00 H new ATOM 77 N CYS A 5 -5.047 -0.564 -0.912 1.00 0.00 N ATOM 78 CA CYS A 5 -3.844 -1.401 -1.203 1.00 0.00 C ATOM 79 C CYS A 5 -4.277 -2.571 -2.096 1.00 0.00 C ATOM 80 O CYS A 5 -5.427 -2.963 -2.080 1.00 0.00 O ATOM 81 CB CYS A 5 -3.276 -1.910 0.129 1.00 0.00 C ATOM 82 SG CYS A 5 -1.773 -2.911 0.023 1.00 0.00 S ATOM 0 H CYS A 5 -5.603 -0.867 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.074 -0.828 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.071 -1.049 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.046 -2.499 0.628 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.042 -2.709 1.079 1.00 0.00 H new ATOM 87 N GLN A 6 -3.334 -3.094 -2.843 1.00 0.00 N ATOM 88 CA GLN A 6 -3.621 -4.240 -3.767 1.00 0.00 C ATOM 89 C GLN A 6 -2.858 -5.486 -3.297 1.00 0.00 C ATOM 90 O GLN A 6 -2.450 -6.313 -4.091 1.00 0.00 O ATOM 91 CB GLN A 6 -3.174 -3.840 -5.198 1.00 0.00 C ATOM 92 CG GLN A 6 -3.871 -2.533 -5.643 1.00 0.00 C ATOM 93 CD GLN A 6 -3.378 -2.157 -7.048 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.581 -2.875 -8.007 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.724 -1.041 -7.220 1.00 0.00 N ATOM 0 H GLN A 6 -2.366 -2.772 -2.853 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.687 -4.469 -3.767 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.092 -3.708 -5.223 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.413 -4.642 -5.897 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.953 -2.666 -5.647 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.651 -1.730 -4.939 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.545 -0.427 -6.425 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.392 -0.783 -8.149 1.00 0.00 H new ATOM 104 N TYR A 7 -2.694 -5.572 -1.999 1.00 0.00 N ATOM 105 CA TYR A 7 -1.970 -6.725 -1.379 1.00 0.00 C ATOM 106 C TYR A 7 -2.694 -7.222 -0.127 1.00 0.00 C ATOM 107 O TYR A 7 -2.996 -8.396 -0.027 1.00 0.00 O ATOM 108 CB TYR A 7 -0.557 -6.265 -1.032 1.00 0.00 C ATOM 109 CG TYR A 7 0.192 -5.896 -2.321 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.639 -6.882 -3.177 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.415 -4.573 -2.646 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.302 -6.551 -4.338 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.078 -4.243 -3.808 1.00 0.00 C ATOM 114 CZ TYR A 7 1.525 -5.229 -4.665 1.00 0.00 C ATOM 115 OH TYR A 7 2.188 -4.900 -5.829 1.00 0.00 O ATOM 0 H TYR A 7 -3.037 -4.880 -1.333 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.935 -7.557 -2.082 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.597 -5.405 -0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.025 -7.056 -0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.468 -7.920 -2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.068 -3.792 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.650 -7.332 -4.998 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.249 -3.205 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 7 2.257 -3.925 -5.902 1.00 0.00 H new ATOM 125 N CYS A 8 -2.947 -6.317 0.789 1.00 0.00 N ATOM 126 CA CYS A 8 -3.643 -6.682 2.047 1.00 0.00 C ATOM 127 C CYS A 8 -5.003 -5.964 2.058 1.00 0.00 C ATOM 128 O CYS A 8 -5.834 -6.227 1.211 1.00 0.00 O ATOM 129 CB CYS A 8 -2.718 -6.253 3.223 1.00 0.00 C ATOM 130 SG CYS A 8 -2.294 -4.501 3.427 1.00 0.00 S ATOM 0 H CYS A 8 -2.695 -5.332 0.710 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.837 -7.751 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.189 -6.586 4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.784 -6.806 3.124 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.094 -3.964 2.260 1.00 0.00 H new ATOM 135 N GLU A 9 -5.194 -5.087 3.005 1.00 0.00 N ATOM 136 CA GLU A 9 -6.474 -4.322 3.129 1.00 0.00 C ATOM 137 C GLU A 9 -6.278 -2.999 3.893 1.00 0.00 C ATOM 138 O GLU A 9 -6.977 -2.703 4.842 1.00 0.00 O ATOM 139 CB GLU A 9 -7.530 -5.264 3.829 1.00 0.00 C ATOM 140 CG GLU A 9 -6.904 -6.144 4.949 1.00 0.00 C ATOM 141 CD GLU A 9 -6.229 -5.277 6.026 1.00 0.00 C ATOM 142 OE1 GLU A 9 -6.968 -4.686 6.795 1.00 0.00 O ATOM 143 OE2 GLU A 9 -5.009 -5.253 6.017 1.00 0.00 O ATOM 0 H GLU A 9 -4.500 -4.861 3.718 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.836 -4.035 2.142 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.327 -4.655 4.255 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.988 -5.909 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.678 -6.760 5.407 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.172 -6.824 4.514 1.00 0.00 H new ATOM 150 N LEU A 10 -5.320 -2.233 3.439 1.00 0.00 N ATOM 151 CA LEU A 10 -5.010 -0.915 4.080 1.00 0.00 C ATOM 152 C LEU A 10 -5.531 0.203 3.174 1.00 0.00 C ATOM 153 O LEU A 10 -5.417 0.115 1.967 1.00 0.00 O ATOM 154 CB LEU A 10 -3.471 -0.840 4.266 1.00 0.00 C ATOM 155 CG LEU A 10 -3.024 0.506 4.926 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.692 0.275 5.666 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.740 1.570 3.834 1.00 0.00 C ATOM 0 H LEU A 10 -4.730 -2.466 2.640 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.490 -0.806 5.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.140 -1.674 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.983 -0.948 3.297 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.815 0.843 5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.368 1.206 6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.830 -0.486 6.434 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.935 -0.059 4.957 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.430 2.502 4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.946 1.214 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.644 1.742 3.250 1.00 0.00 H new ATOM 169 N ARG A 11 -6.082 1.218 3.794 1.00 0.00 N ATOM 170 CA ARG A 11 -6.633 2.379 3.027 1.00 0.00 C ATOM 171 C ARG A 11 -5.960 3.680 3.490 1.00 0.00 C ATOM 172 O ARG A 11 -5.521 3.794 4.619 1.00 0.00 O ATOM 173 CB ARG A 11 -8.154 2.447 3.270 1.00 0.00 C ATOM 174 CG ARG A 11 -8.802 3.394 2.233 1.00 0.00 C ATOM 175 CD ARG A 11 -10.323 3.395 2.413 1.00 0.00 C ATOM 176 NE ARG A 11 -10.914 4.078 1.224 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.644 3.396 0.382 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.046 2.825 -0.627 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.932 3.308 0.566 1.00 0.00 N ATOM 0 H ARG A 11 -6.174 1.292 4.807 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.435 2.253 1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.590 1.451 3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.356 2.804 4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.411 4.404 2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.546 3.073 1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.700 2.376 2.497 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.600 3.914 3.331 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.749 5.073 1.070 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.037 2.918 -0.741 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.588 2.285 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.366 3.771 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.506 2.777 -0.089 1.00 0.00 H new ATOM 193 N SER A 12 -5.908 4.616 2.579 1.00 0.00 N ATOM 194 CA SER A 12 -5.293 5.952 2.841 1.00 0.00 C ATOM 195 C SER A 12 -6.139 7.048 2.177 1.00 0.00 C ATOM 196 O SER A 12 -7.125 6.761 1.525 1.00 0.00 O ATOM 197 CB SER A 12 -3.862 5.948 2.274 1.00 0.00 C ATOM 198 OG SER A 12 -4.035 5.684 0.891 1.00 0.00 O ATOM 0 H SER A 12 -6.278 4.506 1.635 1.00 0.00 H new ATOM 0 HA SER A 12 -5.257 6.153 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.366 6.905 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.247 5.185 2.751 1.00 0.00 H new ATOM 0 HG SER A 12 -3.709 6.447 0.369 1.00 0.00 H new ATOM 204 N ALA A 13 -5.710 8.269 2.354 1.00 0.00 N ATOM 205 CA ALA A 13 -6.431 9.445 1.770 1.00 0.00 C ATOM 206 C ALA A 13 -5.685 9.957 0.537 1.00 0.00 C ATOM 207 O ALA A 13 -6.291 10.254 -0.474 1.00 0.00 O ATOM 208 CB ALA A 13 -6.514 10.553 2.826 1.00 0.00 C ATOM 0 H ALA A 13 -4.875 8.508 2.888 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.436 9.146 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.037 11.414 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.056 10.185 3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.508 10.849 3.123 1.00 0.00 H new ATOM 214 N ASP A 14 -4.387 10.039 0.670 1.00 0.00 N ATOM 215 CA ASP A 14 -3.521 10.524 -0.445 1.00 0.00 C ATOM 216 C ASP A 14 -2.690 9.363 -1.021 1.00 0.00 C ATOM 217 O ASP A 14 -2.942 8.213 -0.718 1.00 0.00 O ATOM 218 CB ASP A 14 -2.630 11.651 0.130 1.00 0.00 C ATOM 219 CG ASP A 14 -1.781 11.139 1.308 1.00 0.00 C ATOM 220 OD1 ASP A 14 -0.854 10.398 1.036 1.00 0.00 O ATOM 221 OD2 ASP A 14 -2.105 11.512 2.423 1.00 0.00 O ATOM 0 H ASP A 14 -3.882 9.786 1.519 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.115 10.913 -1.271 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.977 12.037 -0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.255 12.480 0.461 1.00 0.00 H new ATOM 226 N SER A 15 -1.722 9.707 -1.832 1.00 0.00 N ATOM 227 CA SER A 15 -0.837 8.683 -2.470 1.00 0.00 C ATOM 228 C SER A 15 0.470 8.532 -1.689 1.00 0.00 C ATOM 229 O SER A 15 0.900 7.427 -1.445 1.00 0.00 O ATOM 230 CB SER A 15 -0.542 9.117 -3.922 1.00 0.00 C ATOM 231 OG SER A 15 0.050 10.407 -3.831 1.00 0.00 O ATOM 0 H SER A 15 -1.503 10.671 -2.084 1.00 0.00 H new ATOM 0 HA SER A 15 -1.343 7.717 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.130 8.412 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.457 9.148 -4.514 1.00 0.00 H new ATOM 0 HG SER A 15 0.262 10.734 -4.730 1.00 0.00 H new ATOM 237 N SER A 16 1.066 9.638 -1.331 1.00 0.00 N ATOM 238 CA SER A 16 2.352 9.653 -0.557 1.00 0.00 C ATOM 239 C SER A 16 2.452 8.591 0.568 1.00 0.00 C ATOM 240 O SER A 16 3.391 7.823 0.643 1.00 0.00 O ATOM 241 CB SER A 16 2.524 11.058 0.049 1.00 0.00 C ATOM 242 OG SER A 16 2.517 11.923 -1.078 1.00 0.00 O ATOM 0 H SER A 16 0.704 10.566 -1.549 1.00 0.00 H new ATOM 0 HA SER A 16 3.145 9.400 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.715 11.296 0.740 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.456 11.140 0.609 1.00 0.00 H new ATOM 0 HG SER A 16 2.621 12.850 -0.779 1.00 0.00 H new ATOM 248 N ASN A 17 1.443 8.591 1.398 1.00 0.00 N ATOM 249 CA ASN A 17 1.347 7.656 2.568 1.00 0.00 C ATOM 250 C ASN A 17 0.864 6.233 2.226 1.00 0.00 C ATOM 251 O ASN A 17 0.722 5.410 3.110 1.00 0.00 O ATOM 252 CB ASN A 17 0.391 8.295 3.598 1.00 0.00 C ATOM 253 CG ASN A 17 0.875 9.703 3.992 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.997 10.589 3.168 1.00 0.00 O ATOM 255 ND2 ASN A 17 1.160 9.960 5.239 1.00 0.00 N ATOM 0 H ASN A 17 0.648 9.225 1.312 1.00 0.00 H new ATOM 0 HA ASN A 17 2.357 7.524 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.614 8.354 3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.331 7.665 4.485 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.479 10.891 5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.064 9.230 5.945 1.00 0.00 H new ATOM 262 N LEU A 18 0.630 5.984 0.963 1.00 0.00 N ATOM 263 CA LEU A 18 0.160 4.645 0.492 1.00 0.00 C ATOM 264 C LEU A 18 1.355 4.003 -0.220 1.00 0.00 C ATOM 265 O LEU A 18 1.655 2.848 0.017 1.00 0.00 O ATOM 266 CB LEU A 18 -1.053 4.862 -0.463 1.00 0.00 C ATOM 267 CG LEU A 18 -1.844 3.537 -0.813 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.074 2.646 -1.808 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.153 2.700 0.463 1.00 0.00 C ATOM 0 H LEU A 18 0.748 6.671 0.219 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.175 3.993 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.741 5.572 -0.004 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.697 5.315 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.777 3.861 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.656 1.749 -2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.907 3.195 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.114 2.363 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.697 1.798 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.219 2.424 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.760 3.292 1.148 1.00 0.00 H new ATOM 281 N LYS A 19 2.005 4.757 -1.077 1.00 0.00 N ATOM 282 CA LYS A 19 3.188 4.198 -1.802 1.00 0.00 C ATOM 283 C LYS A 19 4.189 3.690 -0.760 1.00 0.00 C ATOM 284 O LYS A 19 4.643 2.575 -0.879 1.00 0.00 O ATOM 285 CB LYS A 19 3.877 5.279 -2.704 1.00 0.00 C ATOM 286 CG LYS A 19 4.248 6.582 -1.958 1.00 0.00 C ATOM 287 CD LYS A 19 5.147 7.513 -2.813 1.00 0.00 C ATOM 288 CE LYS A 19 4.512 7.874 -4.177 1.00 0.00 C ATOM 289 NZ LYS A 19 4.654 6.741 -5.136 1.00 0.00 N ATOM 0 H LYS A 19 1.770 5.724 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 19 2.854 3.390 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.781 4.852 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.211 5.524 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.337 7.113 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.764 6.333 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.346 8.429 -2.257 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.108 7.027 -2.982 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.457 8.113 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.991 8.764 -4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.998 7.100 -6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.333 6.049 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.730 6.282 -5.270 1.00 0.00 H new ATOM 303 N THR A 20 4.503 4.503 0.224 1.00 0.00 N ATOM 304 CA THR A 20 5.469 4.104 1.299 1.00 0.00 C ATOM 305 C THR A 20 5.067 2.744 1.906 1.00 0.00 C ATOM 306 O THR A 20 5.907 1.906 2.175 1.00 0.00 O ATOM 307 CB THR A 20 5.479 5.241 2.362 1.00 0.00 C ATOM 308 OG1 THR A 20 6.451 4.839 3.317 1.00 0.00 O ATOM 309 CG2 THR A 20 4.172 5.327 3.168 1.00 0.00 C ATOM 0 H THR A 20 4.123 5.444 0.328 1.00 0.00 H new ATOM 0 HA THR A 20 6.474 3.975 0.897 1.00 0.00 H new ATOM 0 HB THR A 20 5.650 6.190 1.853 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.514 5.515 4.024 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.243 6.139 3.892 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.339 5.516 2.491 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.006 4.387 3.693 1.00 0.00 H new ATOM 317 N HIS A 21 3.784 2.562 2.107 1.00 0.00 N ATOM 318 CA HIS A 21 3.291 1.277 2.686 1.00 0.00 C ATOM 319 C HIS A 21 3.709 0.135 1.741 1.00 0.00 C ATOM 320 O HIS A 21 4.520 -0.689 2.109 1.00 0.00 O ATOM 321 CB HIS A 21 1.749 1.366 2.829 1.00 0.00 C ATOM 322 CG HIS A 21 1.166 -0.023 3.077 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.271 -0.703 4.172 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.442 -0.836 2.226 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.669 -1.841 4.030 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.145 -1.962 2.837 1.00 0.00 N ATOM 0 H HIS A 21 3.059 3.248 1.895 1.00 0.00 H new ATOM 0 HA HIS A 21 3.716 1.086 3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.490 2.031 3.653 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.316 1.795 1.925 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.753 -0.392 5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.163 -0.585 1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.607 -2.596 4.800 1.00 0.00 H new ATOM 334 N ILE A 22 3.159 0.115 0.552 1.00 0.00 N ATOM 335 CA ILE A 22 3.505 -0.957 -0.442 1.00 0.00 C ATOM 336 C ILE A 22 5.036 -1.149 -0.498 1.00 0.00 C ATOM 337 O ILE A 22 5.540 -2.244 -0.346 1.00 0.00 O ATOM 338 CB ILE A 22 2.947 -0.540 -1.836 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.393 -0.409 -1.744 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.313 -1.647 -2.862 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.808 0.156 -3.057 1.00 0.00 C ATOM 0 H ILE A 22 2.479 0.800 0.222 1.00 0.00 H new ATOM 0 HA ILE A 22 3.059 -1.906 -0.144 1.00 0.00 H new ATOM 0 HB ILE A 22 3.374 0.414 -2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.954 -1.385 -1.536 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.128 0.244 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.930 -1.373 -3.845 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.397 -1.754 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.869 -2.593 -2.551 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.275 0.237 -2.967 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.231 1.142 -3.249 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.054 -0.512 -3.882 1.00 0.00 H new ATOM 353 N LYS A 23 5.701 -0.046 -0.721 1.00 0.00 N ATOM 354 CA LYS A 23 7.188 0.046 -0.818 1.00 0.00 C ATOM 355 C LYS A 23 7.937 -0.849 0.180 1.00 0.00 C ATOM 356 O LYS A 23 8.845 -1.550 -0.213 1.00 0.00 O ATOM 357 CB LYS A 23 7.583 1.527 -0.603 1.00 0.00 C ATOM 358 CG LYS A 23 9.098 1.778 -0.826 1.00 0.00 C ATOM 359 CD LYS A 23 9.512 1.565 -2.308 1.00 0.00 C ATOM 360 CE LYS A 23 8.780 2.550 -3.251 1.00 0.00 C ATOM 361 NZ LYS A 23 9.131 3.959 -2.904 1.00 0.00 N ATOM 0 H LYS A 23 5.238 0.854 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 23 7.480 -0.315 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.010 2.155 -1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.314 1.828 0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.345 2.796 -0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.674 1.107 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.589 1.697 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.288 0.541 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.054 2.344 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.702 2.407 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.817 4.593 -3.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.659 4.226 -2.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.161 4.041 -2.787 1.00 0.00 H new ATOM 375 N THR A 24 7.544 -0.800 1.430 1.00 0.00 N ATOM 376 CA THR A 24 8.218 -1.631 2.488 1.00 0.00 C ATOM 377 C THR A 24 7.419 -2.805 3.091 1.00 0.00 C ATOM 378 O THR A 24 7.987 -3.596 3.820 1.00 0.00 O ATOM 379 CB THR A 24 8.657 -0.664 3.618 1.00 0.00 C ATOM 380 OG1 THR A 24 7.470 0.021 3.996 1.00 0.00 O ATOM 381 CG2 THR A 24 9.589 0.446 3.094 1.00 0.00 C ATOM 0 H THR A 24 6.779 -0.216 1.769 1.00 0.00 H new ATOM 0 HA THR A 24 9.044 -2.133 1.984 1.00 0.00 H new ATOM 0 HB THR A 24 9.159 -1.230 4.403 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.234 0.673 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.873 1.101 3.917 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.484 -0.003 2.663 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.071 1.026 2.331 1.00 0.00 H new ATOM 389 N LYS A 25 6.150 -2.899 2.788 1.00 0.00 N ATOM 390 CA LYS A 25 5.295 -4.009 3.326 1.00 0.00 C ATOM 391 C LYS A 25 5.024 -5.116 2.299 1.00 0.00 C ATOM 392 O LYS A 25 4.720 -6.228 2.690 1.00 0.00 O ATOM 393 CB LYS A 25 3.922 -3.447 3.795 1.00 0.00 C ATOM 394 CG LYS A 25 3.993 -2.757 5.184 1.00 0.00 C ATOM 395 CD LYS A 25 4.911 -1.525 5.181 1.00 0.00 C ATOM 396 CE LYS A 25 4.784 -0.798 6.526 1.00 0.00 C ATOM 397 NZ LYS A 25 5.726 0.354 6.557 1.00 0.00 N ATOM 0 H LYS A 25 5.658 -2.244 2.180 1.00 0.00 H new ATOM 0 HA LYS A 25 5.854 -4.442 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.557 -2.732 3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.197 -4.260 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.990 -2.459 5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.352 -3.472 5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.945 -1.827 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.639 -0.856 4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.761 -0.449 6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.004 -1.484 7.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.294 0.315 7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.355 0.310 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.188 1.243 6.535 1.00 0.00 H new ATOM 411 N HIS A 26 5.138 -4.797 1.033 1.00 0.00 N ATOM 412 CA HIS A 26 4.881 -5.814 -0.038 1.00 0.00 C ATOM 413 C HIS A 26 5.977 -5.992 -1.096 1.00 0.00 C ATOM 414 O HIS A 26 6.228 -7.103 -1.520 1.00 0.00 O ATOM 415 CB HIS A 26 3.578 -5.436 -0.743 1.00 0.00 C ATOM 416 CG HIS A 26 2.432 -5.387 0.271 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.090 -6.348 1.069 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.540 -4.371 0.550 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.075 -5.983 1.786 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.706 -4.763 1.491 1.00 0.00 N ATOM 0 H HIS A 26 5.399 -3.872 0.692 1.00 0.00 H new ATOM 0 HA HIS A 26 4.841 -6.773 0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.686 -4.467 -1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.353 -6.162 -1.524 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.528 -3.403 0.070 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.597 -6.604 2.529 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.061 -4.231 1.901 1.00 0.00 H new ATOM 428 N SER A 27 6.594 -4.906 -1.491 1.00 0.00 N ATOM 429 CA SER A 27 7.673 -4.980 -2.535 1.00 0.00 C ATOM 430 C SER A 27 9.129 -4.930 -2.033 1.00 0.00 C ATOM 431 O SER A 27 9.809 -5.934 -2.099 1.00 0.00 O ATOM 432 CB SER A 27 7.405 -3.821 -3.542 1.00 0.00 C ATOM 433 OG SER A 27 7.277 -2.629 -2.772 1.00 0.00 O ATOM 0 H SER A 27 6.400 -3.969 -1.138 1.00 0.00 H new ATOM 0 HA SER A 27 7.607 -5.971 -2.984 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.223 -3.733 -4.257 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.498 -4.010 -4.116 1.00 0.00 H new ATOM 0 HG SER A 27 7.108 -1.870 -3.369 1.00 0.00 H new