USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 189 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 5 CYS SG : rot 154:sc= 0.12 USER MOD Set 1.2: A 8 CYS SG : rot -43:sc= -1.59 USER MOD Set 1.3: A 21 HIS : no HE2:sc= 0.255 K(o=-2.4,f=-3.6) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -1.15 K(o=-2.4,f=-4.4!) USER MOD Set 2.1: A 6 GLN : amide:sc= 0.163 X(o=0.16,f=0.45) USER MOD Set 2.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -1.55 F(o=-3.4!,f=-1.6) USER MOD Single : A 12 SER OG : rot 156:sc= -0.675 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 97:sc= 0.335 USER MOD Single : A 17 ASN : amide:sc= -0.999 K(o=-1,f=-6.4!) USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -0.0598 (180deg=-0.387) USER MOD Single : A 20 THR OG1 : rot 92:sc= 0.639 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.478 USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= -2.48 (180deg=-4.81!) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.242 5.869 0.134 1.00 0.00 N ATOM 40 CA TYR A 3 -6.592 4.873 -0.762 1.00 0.00 C ATOM 41 C TYR A 3 -6.654 3.549 -0.005 1.00 0.00 C ATOM 42 O TYR A 3 -6.527 3.538 1.205 1.00 0.00 O ATOM 43 CB TYR A 3 -5.134 5.259 -0.991 1.00 0.00 C ATOM 44 CG TYR A 3 -5.032 6.728 -1.424 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.652 7.181 -2.571 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.307 7.616 -0.654 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.550 8.504 -2.940 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.205 8.939 -1.022 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.826 9.392 -2.167 1.00 0.00 C ATOM 50 OH TYR A 3 -4.724 10.716 -2.541 1.00 0.00 O ATOM 0 HA TYR A 3 -7.083 4.817 -1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.562 5.102 -0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.697 4.617 -1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.220 6.495 -3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.816 7.270 0.244 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.039 8.850 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.636 9.625 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.180 11.200 -1.885 1.00 0.00 H new ATOM 60 N GLN A 4 -6.828 2.488 -0.745 1.00 0.00 N ATOM 61 CA GLN A 4 -6.911 1.130 -0.133 1.00 0.00 C ATOM 62 C GLN A 4 -5.763 0.241 -0.618 1.00 0.00 C ATOM 63 O GLN A 4 -5.396 0.258 -1.776 1.00 0.00 O ATOM 64 CB GLN A 4 -8.290 0.548 -0.523 1.00 0.00 C ATOM 65 CG GLN A 4 -8.486 -0.913 -0.042 1.00 0.00 C ATOM 66 CD GLN A 4 -8.300 -1.025 1.475 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.434 -1.878 1.941 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -8.939 -0.341 2.248 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.917 2.504 -1.761 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.816 1.182 0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.076 1.173 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.402 0.587 -1.607 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.483 -1.258 -0.316 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.773 -1.564 -0.548 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.620 0.330 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.795 -0.437 3.253 1.00 0.00 H new ATOM 77 N CYS A 5 -5.238 -0.513 0.314 1.00 0.00 N ATOM 78 CA CYS A 5 -4.110 -1.451 0.036 1.00 0.00 C ATOM 79 C CYS A 5 -4.641 -2.593 -0.841 1.00 0.00 C ATOM 80 O CYS A 5 -5.799 -2.943 -0.735 1.00 0.00 O ATOM 81 CB CYS A 5 -3.599 -1.971 1.388 1.00 0.00 C ATOM 82 SG CYS A 5 -2.245 -3.171 1.383 1.00 0.00 S ATOM 0 H CYS A 5 -5.554 -0.516 1.284 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.289 -0.966 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.280 -1.111 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.442 -2.422 1.912 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.590 -3.090 2.503 1.00 0.00 H new ATOM 87 N GLN A 6 -3.781 -3.145 -1.662 1.00 0.00 N ATOM 88 CA GLN A 6 -4.194 -4.269 -2.568 1.00 0.00 C ATOM 89 C GLN A 6 -3.559 -5.590 -2.109 1.00 0.00 C ATOM 90 O GLN A 6 -3.327 -6.489 -2.894 1.00 0.00 O ATOM 91 CB GLN A 6 -3.744 -3.937 -4.013 1.00 0.00 C ATOM 92 CG GLN A 6 -2.201 -3.781 -4.075 1.00 0.00 C ATOM 93 CD GLN A 6 -1.732 -3.816 -5.533 1.00 0.00 C ATOM 94 OE1 GLN A 6 -2.101 -2.990 -6.344 1.00 0.00 O ATOM 95 NE2 GLN A 6 -0.915 -4.763 -5.908 1.00 0.00 N ATOM 0 H GLN A 6 -2.804 -2.865 -1.746 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.278 -4.383 -2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.064 -4.728 -4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.223 -3.017 -4.348 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.903 -2.841 -3.610 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.723 -4.582 -3.511 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.600 -5.461 -5.234 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.592 -4.805 -6.875 1.00 0.00 H new ATOM 104 N TYR A 7 -3.308 -5.653 -0.829 1.00 0.00 N ATOM 105 CA TYR A 7 -2.692 -6.861 -0.208 1.00 0.00 C ATOM 106 C TYR A 7 -3.579 -7.261 0.971 1.00 0.00 C ATOM 107 O TYR A 7 -4.036 -8.383 1.057 1.00 0.00 O ATOM 108 CB TYR A 7 -1.271 -6.485 0.237 1.00 0.00 C ATOM 109 CG TYR A 7 -0.478 -5.968 -0.980 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.132 -6.821 -2.011 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.108 -4.641 -1.065 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.570 -6.356 -3.103 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.592 -4.177 -2.160 1.00 0.00 C ATOM 114 CZ TYR A 7 0.937 -5.029 -3.188 1.00 0.00 C ATOM 115 OH TYR A 7 1.632 -4.556 -4.282 1.00 0.00 O ATOM 0 H TYR A 7 -3.509 -4.899 -0.172 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.620 -7.705 -0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.310 -5.720 1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.771 -7.352 0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.414 -7.862 -1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.368 -3.960 -0.268 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.835 -7.037 -3.899 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.873 -3.135 -2.212 1.00 0.00 H new ATOM 0 HH TYR A 7 1.804 -3.598 -4.171 1.00 0.00 H new ATOM 125 N CYS A 8 -3.788 -6.303 1.841 1.00 0.00 N ATOM 126 CA CYS A 8 -4.636 -6.512 3.055 1.00 0.00 C ATOM 127 C CYS A 8 -5.770 -5.480 3.018 1.00 0.00 C ATOM 128 O CYS A 8 -6.047 -4.892 1.990 1.00 0.00 O ATOM 129 CB CYS A 8 -3.805 -6.302 4.332 1.00 0.00 C ATOM 130 SG CYS A 8 -3.329 -4.606 4.737 1.00 0.00 S ATOM 0 H CYS A 8 -3.397 -5.364 1.758 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.030 -7.528 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.370 -6.704 5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.896 -6.897 4.245 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.931 -3.998 3.659 1.00 0.00 H new ATOM 135 N GLU A 9 -6.383 -5.297 4.159 1.00 0.00 N ATOM 136 CA GLU A 9 -7.508 -4.326 4.295 1.00 0.00 C ATOM 137 C GLU A 9 -7.013 -3.121 5.117 1.00 0.00 C ATOM 138 O GLU A 9 -7.509 -2.816 6.185 1.00 0.00 O ATOM 139 CB GLU A 9 -8.683 -5.053 4.987 1.00 0.00 C ATOM 140 CG GLU A 9 -9.186 -6.198 4.074 1.00 0.00 C ATOM 141 CD GLU A 9 -10.361 -6.941 4.739 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.145 -7.447 5.829 1.00 0.00 O ATOM 143 OE2 GLU A 9 -11.411 -6.966 4.118 1.00 0.00 O ATOM 0 H GLU A 9 -6.145 -5.791 5.019 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.850 -3.958 3.328 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.362 -5.454 5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.492 -4.351 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.502 -5.793 3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.373 -6.896 3.874 1.00 0.00 H new ATOM 150 N PHE A 10 -6.022 -2.483 4.550 1.00 0.00 N ATOM 151 CA PHE A 10 -5.374 -1.273 5.154 1.00 0.00 C ATOM 152 C PHE A 10 -5.854 -0.073 4.330 1.00 0.00 C ATOM 153 O PHE A 10 -5.765 -0.098 3.120 1.00 0.00 O ATOM 154 CB PHE A 10 -3.829 -1.420 5.052 1.00 0.00 C ATOM 155 CG PHE A 10 -3.101 -0.105 5.422 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.881 0.862 4.450 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.664 0.139 6.712 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.240 2.044 4.763 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.021 1.321 7.025 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.808 2.275 6.049 1.00 0.00 C ATOM 0 H PHE A 10 -5.618 -2.761 3.656 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.633 -1.149 6.205 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.495 -2.219 5.714 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.558 -1.713 4.038 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.215 0.687 3.438 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.827 -0.601 7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.077 2.788 3.998 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.684 1.500 8.035 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.304 3.198 6.294 1.00 0.00 H new ATOM 170 N ARG A 11 -6.349 0.930 5.005 1.00 0.00 N ATOM 171 CA ARG A 11 -6.844 2.155 4.305 1.00 0.00 C ATOM 172 C ARG A 11 -6.208 3.397 4.934 1.00 0.00 C ATOM 173 O ARG A 11 -6.182 3.537 6.142 1.00 0.00 O ATOM 174 CB ARG A 11 -8.390 2.201 4.417 1.00 0.00 C ATOM 175 CG ARG A 11 -8.854 2.077 5.888 1.00 0.00 C ATOM 176 CD ARG A 11 -10.388 2.052 5.947 1.00 0.00 C ATOM 177 NE ARG A 11 -10.908 3.348 5.410 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.585 4.157 6.182 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.623 3.704 6.828 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.195 5.397 6.277 1.00 0.00 N ATOM 0 H ARG A 11 -6.433 0.955 6.021 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.567 2.131 3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.759 3.136 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.823 1.393 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.449 1.168 6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.472 2.914 6.472 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.775 1.218 5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.725 1.906 6.973 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.734 3.601 4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.899 2.727 6.728 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.159 4.326 7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.379 5.716 5.756 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.706 6.048 6.873 1.00 0.00 H new ATOM 194 N SER A 12 -5.713 4.262 4.085 1.00 0.00 N ATOM 195 CA SER A 12 -5.056 5.528 4.555 1.00 0.00 C ATOM 196 C SER A 12 -5.375 6.632 3.561 1.00 0.00 C ATOM 197 O SER A 12 -5.615 6.347 2.408 1.00 0.00 O ATOM 198 CB SER A 12 -3.550 5.258 4.652 1.00 0.00 C ATOM 199 OG SER A 12 -3.521 4.222 5.611 1.00 0.00 O ATOM 0 H SER A 12 -5.735 4.146 3.072 1.00 0.00 H new ATOM 0 HA SER A 12 -5.418 5.845 5.533 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.125 4.948 3.698 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.994 6.137 4.978 1.00 0.00 H new ATOM 0 HG SER A 12 -2.700 3.698 5.502 1.00 0.00 H new ATOM 205 N ALA A 13 -5.365 7.855 4.013 1.00 0.00 N ATOM 206 CA ALA A 13 -5.674 8.991 3.092 1.00 0.00 C ATOM 207 C ALA A 13 -4.465 9.914 2.952 1.00 0.00 C ATOM 208 O ALA A 13 -4.588 11.122 3.022 1.00 0.00 O ATOM 209 CB ALA A 13 -6.892 9.732 3.675 1.00 0.00 C ATOM 0 H ALA A 13 -5.157 8.119 4.976 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.904 8.630 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.150 10.571 3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.738 9.048 3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.650 10.102 4.672 1.00 0.00 H new ATOM 215 N ASP A 14 -3.318 9.305 2.754 1.00 0.00 N ATOM 216 CA ASP A 14 -2.067 10.114 2.598 1.00 0.00 C ATOM 217 C ASP A 14 -1.441 9.826 1.229 1.00 0.00 C ATOM 218 O ASP A 14 -1.275 10.726 0.431 1.00 0.00 O ATOM 219 CB ASP A 14 -1.080 9.739 3.723 1.00 0.00 C ATOM 220 CG ASP A 14 0.112 10.722 3.746 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.838 10.749 2.765 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.232 11.396 4.756 1.00 0.00 O ATOM 0 H ASP A 14 -3.195 8.294 2.694 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.300 11.177 2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.592 9.756 4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.718 8.722 3.573 1.00 0.00 H new ATOM 227 N SER A 15 -1.126 8.566 1.055 1.00 0.00 N ATOM 228 CA SER A 15 -0.496 7.962 -0.169 1.00 0.00 C ATOM 229 C SER A 15 0.895 7.510 0.270 1.00 0.00 C ATOM 230 O SER A 15 1.260 6.367 0.081 1.00 0.00 O ATOM 231 CB SER A 15 -0.326 8.978 -1.347 1.00 0.00 C ATOM 232 OG SER A 15 0.207 8.211 -2.419 1.00 0.00 O ATOM 0 H SER A 15 -1.297 7.870 1.781 1.00 0.00 H new ATOM 0 HA SER A 15 -1.134 7.160 -0.540 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.280 9.429 -1.620 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.345 9.792 -1.072 1.00 0.00 H new ATOM 0 HG SER A 15 0.340 8.788 -3.200 1.00 0.00 H new ATOM 238 N SER A 16 1.630 8.428 0.851 1.00 0.00 N ATOM 239 CA SER A 16 3.017 8.114 1.329 1.00 0.00 C ATOM 240 C SER A 16 2.883 6.964 2.325 1.00 0.00 C ATOM 241 O SER A 16 3.558 5.964 2.219 1.00 0.00 O ATOM 242 CB SER A 16 3.627 9.323 2.046 1.00 0.00 C ATOM 243 OG SER A 16 3.325 10.422 1.199 1.00 0.00 O ATOM 0 H SER A 16 1.328 9.388 1.016 1.00 0.00 H new ATOM 0 HA SER A 16 3.661 7.857 0.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.197 9.456 3.039 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.703 9.206 2.178 1.00 0.00 H new ATOM 0 HG SER A 16 2.517 10.872 1.523 1.00 0.00 H new ATOM 249 N ASN A 17 1.996 7.175 3.268 1.00 0.00 N ATOM 250 CA ASN A 17 1.712 6.173 4.338 1.00 0.00 C ATOM 251 C ASN A 17 1.414 4.804 3.710 1.00 0.00 C ATOM 252 O ASN A 17 1.939 3.800 4.144 1.00 0.00 O ATOM 253 CB ASN A 17 0.505 6.671 5.162 1.00 0.00 C ATOM 254 CG ASN A 17 0.859 7.995 5.871 1.00 0.00 C ATOM 255 OD1 ASN A 17 1.550 8.843 5.346 1.00 0.00 O ATOM 256 ND2 ASN A 17 0.398 8.213 7.072 1.00 0.00 N ATOM 0 H ASN A 17 1.441 8.028 3.340 1.00 0.00 H new ATOM 0 HA ASN A 17 2.578 6.061 4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.356 6.817 4.509 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.222 5.919 5.899 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.620 9.085 7.553 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.185 7.512 7.530 1.00 0.00 H new ATOM 263 N LEU A 18 0.583 4.801 2.696 1.00 0.00 N ATOM 264 CA LEU A 18 0.213 3.525 2.006 1.00 0.00 C ATOM 265 C LEU A 18 1.408 2.855 1.305 1.00 0.00 C ATOM 266 O LEU A 18 1.661 1.688 1.516 1.00 0.00 O ATOM 267 CB LEU A 18 -0.912 3.856 0.993 1.00 0.00 C ATOM 268 CG LEU A 18 -1.390 2.596 0.204 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.818 1.457 1.151 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.624 2.992 -0.634 1.00 0.00 C ATOM 0 H LEU A 18 0.141 5.637 2.313 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.128 2.803 2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.758 4.292 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.555 4.608 0.290 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.563 2.248 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.144 0.599 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.974 1.169 1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.639 1.798 1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.976 2.126 -1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.416 3.342 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.353 3.788 -1.328 1.00 0.00 H new ATOM 282 N LYS A 19 2.121 3.577 0.485 1.00 0.00 N ATOM 283 CA LYS A 19 3.298 2.970 -0.222 1.00 0.00 C ATOM 284 C LYS A 19 4.280 2.426 0.829 1.00 0.00 C ATOM 285 O LYS A 19 4.736 1.305 0.727 1.00 0.00 O ATOM 286 CB LYS A 19 3.928 4.081 -1.108 1.00 0.00 C ATOM 287 CG LYS A 19 4.476 3.509 -2.440 1.00 0.00 C ATOM 288 CD LYS A 19 5.734 2.639 -2.221 1.00 0.00 C ATOM 289 CE LYS A 19 6.268 2.126 -3.578 1.00 0.00 C ATOM 290 NZ LYS A 19 6.670 3.260 -4.460 1.00 0.00 N ATOM 0 H LYS A 19 1.945 4.559 0.271 1.00 0.00 H new ATOM 0 HA LYS A 19 3.014 2.134 -0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.180 4.845 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.735 4.568 -0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.703 2.913 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.716 4.330 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.504 3.221 -1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.494 1.796 -1.573 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.122 1.470 -3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.501 1.531 -4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.278 2.906 -5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.821 3.700 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.191 3.966 -3.902 1.00 0.00 H new ATOM 304 N THR A 20 4.581 3.227 1.818 1.00 0.00 N ATOM 305 CA THR A 20 5.520 2.784 2.892 1.00 0.00 C ATOM 306 C THR A 20 4.932 1.516 3.520 1.00 0.00 C ATOM 307 O THR A 20 5.653 0.564 3.729 1.00 0.00 O ATOM 308 CB THR A 20 5.640 3.919 3.917 1.00 0.00 C ATOM 309 OG1 THR A 20 6.132 4.991 3.130 1.00 0.00 O ATOM 310 CG2 THR A 20 6.753 3.660 4.946 1.00 0.00 C ATOM 0 H THR A 20 4.215 4.173 1.929 1.00 0.00 H new ATOM 0 HA THR A 20 6.516 2.561 2.509 1.00 0.00 H new ATOM 0 HB THR A 20 4.697 4.064 4.444 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.380 5.513 2.781 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.799 4.491 5.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.541 2.738 5.487 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.710 3.567 4.432 1.00 0.00 H new ATOM 318 N HIS A 21 3.652 1.540 3.811 1.00 0.00 N ATOM 319 CA HIS A 21 2.967 0.357 4.416 1.00 0.00 C ATOM 320 C HIS A 21 3.299 -0.869 3.535 1.00 0.00 C ATOM 321 O HIS A 21 3.827 -1.842 4.029 1.00 0.00 O ATOM 322 CB HIS A 21 1.438 0.662 4.461 1.00 0.00 C ATOM 323 CG HIS A 21 0.639 -0.617 4.706 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.469 -1.209 5.841 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.042 -1.395 3.796 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.253 -2.271 5.669 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.588 -2.419 4.411 1.00 0.00 N ATOM 0 H HIS A 21 3.045 2.344 3.651 1.00 0.00 H new ATOM 0 HA HIS A 21 3.298 0.149 5.434 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.229 1.384 5.251 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.125 1.118 3.522 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.845 -0.890 6.734 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.116 -1.194 2.738 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.541 -2.947 6.460 1.00 0.00 H new ATOM 335 N ILE A 22 2.987 -0.789 2.264 1.00 0.00 N ATOM 336 CA ILE A 22 3.265 -1.915 1.309 1.00 0.00 C ATOM 337 C ILE A 22 4.703 -2.458 1.441 1.00 0.00 C ATOM 338 O ILE A 22 4.894 -3.657 1.487 1.00 0.00 O ATOM 339 CB ILE A 22 2.986 -1.391 -0.128 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.454 -1.112 -0.240 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.424 -2.454 -1.179 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.121 -0.411 -1.567 1.00 0.00 C ATOM 0 H ILE A 22 2.543 0.024 1.838 1.00 0.00 H new ATOM 0 HA ILE A 22 2.614 -2.758 1.542 1.00 0.00 H new ATOM 0 HB ILE A 22 3.551 -0.479 -0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.903 -2.050 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.131 -0.491 0.595 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.224 -2.077 -2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.490 -2.654 -1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.864 -3.376 -1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.048 -0.227 -1.622 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.655 0.538 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.424 -1.046 -2.400 1.00 0.00 H new ATOM 354 N LYS A 23 5.678 -1.585 1.490 1.00 0.00 N ATOM 355 CA LYS A 23 7.095 -2.073 1.621 1.00 0.00 C ATOM 356 C LYS A 23 7.420 -2.692 2.996 1.00 0.00 C ATOM 357 O LYS A 23 8.053 -3.729 3.079 1.00 0.00 O ATOM 358 CB LYS A 23 8.055 -0.893 1.344 1.00 0.00 C ATOM 359 CG LYS A 23 8.103 -0.638 -0.184 1.00 0.00 C ATOM 360 CD LYS A 23 9.145 0.453 -0.534 1.00 0.00 C ATOM 361 CE LYS A 23 8.680 1.837 -0.040 1.00 0.00 C ATOM 362 NZ LYS A 23 9.637 2.879 -0.509 1.00 0.00 N ATOM 0 H LYS A 23 5.563 -0.572 1.446 1.00 0.00 H new ATOM 0 HA LYS A 23 7.224 -2.873 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.714 0.001 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.052 -1.121 1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.353 -1.564 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.118 -0.331 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.104 0.204 -0.080 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.300 0.481 -1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.679 2.052 -0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.621 1.846 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.324 3.813 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.584 2.676 -0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.672 2.876 -1.548 1.00 0.00 H new ATOM 376 N THR A 24 6.977 -2.037 4.032 1.00 0.00 N ATOM 377 CA THR A 24 7.213 -2.504 5.436 1.00 0.00 C ATOM 378 C THR A 24 6.464 -3.799 5.806 1.00 0.00 C ATOM 379 O THR A 24 6.994 -4.645 6.503 1.00 0.00 O ATOM 380 CB THR A 24 6.778 -1.372 6.384 1.00 0.00 C ATOM 381 OG1 THR A 24 7.484 -0.235 5.907 1.00 0.00 O ATOM 382 CG2 THR A 24 7.319 -1.580 7.812 1.00 0.00 C ATOM 0 H THR A 24 6.444 -1.170 3.966 1.00 0.00 H new ATOM 0 HA THR A 24 8.273 -2.741 5.529 1.00 0.00 H new ATOM 0 HB THR A 24 5.690 -1.305 6.408 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.937 0.235 5.244 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.989 -0.759 8.449 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.943 -2.522 8.210 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.408 -1.606 7.788 1.00 0.00 H new ATOM 390 N LYS A 25 5.256 -3.900 5.318 1.00 0.00 N ATOM 391 CA LYS A 25 4.364 -5.071 5.570 1.00 0.00 C ATOM 392 C LYS A 25 4.222 -6.102 4.445 1.00 0.00 C ATOM 393 O LYS A 25 4.147 -7.282 4.734 1.00 0.00 O ATOM 394 CB LYS A 25 2.957 -4.534 5.907 1.00 0.00 C ATOM 395 CG LYS A 25 2.959 -3.711 7.224 1.00 0.00 C ATOM 396 CD LYS A 25 3.416 -4.519 8.477 1.00 0.00 C ATOM 397 CE LYS A 25 2.454 -5.690 8.794 1.00 0.00 C ATOM 398 NZ LYS A 25 2.571 -6.792 7.796 1.00 0.00 N ATOM 0 H LYS A 25 4.833 -3.184 4.727 1.00 0.00 H new ATOM 0 HA LYS A 25 4.847 -5.616 6.381 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.599 -3.910 5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.261 -5.368 6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.615 -2.850 7.101 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.955 -3.324 7.400 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.420 -4.909 8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.472 -3.853 9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.670 -6.078 9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.428 -5.323 8.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.501 -7.709 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.805 -6.711 7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.489 -6.726 7.312 1.00 0.00 H new ATOM 412 N HIS A 26 4.187 -5.653 3.216 1.00 0.00 N ATOM 413 CA HIS A 26 4.032 -6.609 2.064 1.00 0.00 C ATOM 414 C HIS A 26 5.228 -6.792 1.107 1.00 0.00 C ATOM 415 O HIS A 26 5.017 -7.121 -0.046 1.00 0.00 O ATOM 416 CB HIS A 26 2.818 -6.150 1.248 1.00 0.00 C ATOM 417 CG HIS A 26 1.562 -6.067 2.113 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.000 -7.045 2.748 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.764 -4.979 2.381 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.063 -6.614 3.361 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.239 -5.335 3.151 1.00 0.00 N ATOM 0 H HIS A 26 4.258 -4.669 2.955 1.00 0.00 H new ATOM 0 HA HIS A 26 3.928 -7.589 2.529 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.022 -5.174 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.649 -6.843 0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.937 -3.979 2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.714 -7.230 3.963 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.990 -4.744 3.507 1.00 0.00 H new