USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=14 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 15 SER OG : rot 180:sc= 0.479 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -119:sc= 0.459 (180deg=-0.409) USER MOD Set 2.1: A 5 CYS SG : rot 129:sc= 1.37 USER MOD Set 2.2: A 8 CYS SG : rot -46:sc= -0.952 USER MOD Set 2.3: A 21 HIS : no HE2:sc= 0.278 K(o=0.35,f=-0.96) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -0.343 K(o=0.35,f=-0.55) USER MOD Set 3.1: A 6 GLN :FLIP amide:sc= 0.0995 F(o=-0.64,f=0.4) USER MOD Set 3.2: A 7 TYR OH : rot 74:sc= 0.301 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -1.16! C(o=-1.2!,f=-7.7!) USER MOD Single : A 12 SER OG : rot 121:sc= 0.74 USER MOD Single : A 16 SER OG : rot -42:sc= 1.24 USER MOD Single : A 17 ASN : amide:sc= -1.99 K(o=-2,f=-3.1!) USER MOD Single : A 20 THR OG1 : rot 100:sc= 0.766 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0143 (180deg=-0.223) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= -0.0547 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.505 6.025 -0.248 1.00 0.00 N ATOM 40 CA TYR A 3 -6.802 4.969 -1.045 1.00 0.00 C ATOM 41 C TYR A 3 -6.875 3.605 -0.338 1.00 0.00 C ATOM 42 O TYR A 3 -7.310 3.528 0.796 1.00 0.00 O ATOM 43 CB TYR A 3 -5.346 5.461 -1.225 1.00 0.00 C ATOM 44 CG TYR A 3 -5.385 6.910 -1.769 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.982 7.205 -2.981 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.841 7.945 -1.029 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.037 8.504 -3.442 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.895 9.243 -1.491 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.496 9.535 -2.701 1.00 0.00 C ATOM 50 OH TYR A 3 -5.568 10.834 -3.165 1.00 0.00 O ATOM 0 HA TYR A 3 -7.273 4.818 -2.016 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.814 5.427 -0.274 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.808 4.811 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.410 6.410 -3.573 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.370 7.734 -0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.507 8.716 -4.391 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.464 10.039 -0.902 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.140 11.436 -2.521 1.00 0.00 H new ATOM 60 N GLN A 4 -6.448 2.573 -1.030 1.00 0.00 N ATOM 61 CA GLN A 4 -6.459 1.176 -0.464 1.00 0.00 C ATOM 62 C GLN A 4 -5.044 0.573 -0.573 1.00 0.00 C ATOM 63 O GLN A 4 -4.197 1.092 -1.273 1.00 0.00 O ATOM 64 CB GLN A 4 -7.465 0.305 -1.275 1.00 0.00 C ATOM 65 CG GLN A 4 -8.434 -0.532 -0.380 1.00 0.00 C ATOM 66 CD GLN A 4 -7.706 -1.473 0.604 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.202 -1.057 1.626 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.624 -2.750 0.338 1.00 0.00 N ATOM 0 H GLN A 4 -6.085 2.638 -1.981 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.762 1.201 0.583 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.053 0.954 -1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.907 -0.371 -1.922 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.072 0.148 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.087 -1.124 -1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.041 -3.121 -0.516 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.143 -3.376 0.984 1.00 0.00 H new ATOM 77 N CYS A 5 -4.840 -0.516 0.121 1.00 0.00 N ATOM 78 CA CYS A 5 -3.524 -1.221 0.114 1.00 0.00 C ATOM 79 C CYS A 5 -3.380 -2.165 -1.086 1.00 0.00 C ATOM 80 O CYS A 5 -2.474 -1.953 -1.865 1.00 0.00 O ATOM 81 CB CYS A 5 -3.395 -2.016 1.410 1.00 0.00 C ATOM 82 SG CYS A 5 -2.099 -3.274 1.449 1.00 0.00 S ATOM 0 H CYS A 5 -5.549 -0.957 0.707 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.734 -0.474 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.217 -1.315 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.350 -2.502 1.610 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.366 -3.110 2.510 1.00 0.00 H new ATOM 87 N GLN A 6 -4.259 -3.143 -1.176 1.00 0.00 N ATOM 88 CA GLN A 6 -4.297 -4.187 -2.274 1.00 0.00 C ATOM 89 C GLN A 6 -4.145 -5.592 -1.681 1.00 0.00 C ATOM 90 O GLN A 6 -4.741 -6.540 -2.154 1.00 0.00 O ATOM 91 CB GLN A 6 -3.143 -4.014 -3.328 1.00 0.00 C ATOM 92 CG GLN A 6 -3.190 -5.096 -4.427 1.00 0.00 C ATOM 93 CD GLN A 6 -1.989 -4.895 -5.358 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.095 -5.841 -5.437 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -1.852 -3.884 -6.020 1.00 0.00 N flip ATOM 0 H GLN A 6 -5.001 -3.269 -0.488 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.259 -4.055 -2.769 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.218 -3.028 -3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.180 -4.056 -2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.162 -6.090 -3.981 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.121 -5.025 -4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.547 -3.139 -5.964 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.042 -3.781 -6.631 1.00 0.00 H new ATOM 104 N TYR A 7 -3.347 -5.666 -0.650 1.00 0.00 N ATOM 105 CA TYR A 7 -3.079 -6.968 0.040 1.00 0.00 C ATOM 106 C TYR A 7 -3.932 -7.162 1.299 1.00 0.00 C ATOM 107 O TYR A 7 -4.584 -8.182 1.430 1.00 0.00 O ATOM 108 CB TYR A 7 -1.584 -7.012 0.411 1.00 0.00 C ATOM 109 CG TYR A 7 -0.733 -6.798 -0.855 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.681 -7.761 -1.845 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.008 -5.630 -1.025 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.077 -7.563 -2.979 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.751 -5.433 -2.161 1.00 0.00 C ATOM 114 CZ TYR A 7 0.797 -6.398 -3.147 1.00 0.00 C ATOM 115 OH TYR A 7 1.553 -6.208 -4.287 1.00 0.00 O ATOM 0 H TYR A 7 -2.859 -4.866 -0.247 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.345 -7.777 -0.641 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.359 -6.241 1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.340 -7.971 0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.240 -8.678 -1.729 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.037 -4.866 -0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.108 -8.326 -3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.312 -4.518 -2.279 1.00 0.00 H new ATOM 0 HH TYR A 7 0.960 -6.026 -5.046 1.00 0.00 H new ATOM 125 N CYS A 8 -3.914 -6.193 2.178 1.00 0.00 N ATOM 126 CA CYS A 8 -4.715 -6.299 3.438 1.00 0.00 C ATOM 127 C CYS A 8 -5.848 -5.266 3.464 1.00 0.00 C ATOM 128 O CYS A 8 -6.217 -4.692 2.455 1.00 0.00 O ATOM 129 CB CYS A 8 -3.774 -6.089 4.637 1.00 0.00 C ATOM 130 SG CYS A 8 -3.173 -4.407 4.919 1.00 0.00 S ATOM 0 H CYS A 8 -3.378 -5.331 2.079 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.172 -7.287 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.292 -6.420 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.910 -6.741 4.509 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.768 -3.897 3.794 1.00 0.00 H new ATOM 135 N GLU A 9 -6.356 -5.063 4.650 1.00 0.00 N ATOM 136 CA GLU A 9 -7.468 -4.093 4.859 1.00 0.00 C ATOM 137 C GLU A 9 -6.886 -2.778 5.392 1.00 0.00 C ATOM 138 O GLU A 9 -7.285 -2.278 6.426 1.00 0.00 O ATOM 139 CB GLU A 9 -8.467 -4.728 5.866 1.00 0.00 C ATOM 140 CG GLU A 9 -8.872 -6.144 5.374 1.00 0.00 C ATOM 141 CD GLU A 9 -9.634 -6.050 4.040 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.823 -5.783 4.113 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.983 -6.241 3.024 1.00 0.00 O ATOM 0 H GLU A 9 -6.041 -5.537 5.497 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.993 -3.873 3.929 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.012 -4.792 6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.352 -4.098 5.962 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.982 -6.761 5.249 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.496 -6.632 6.123 1.00 0.00 H new ATOM 150 N PHE A 10 -5.944 -2.262 4.638 1.00 0.00 N ATOM 151 CA PHE A 10 -5.273 -0.981 5.005 1.00 0.00 C ATOM 152 C PHE A 10 -5.598 0.047 3.926 1.00 0.00 C ATOM 153 O PHE A 10 -4.948 0.173 2.906 1.00 0.00 O ATOM 154 CB PHE A 10 -3.730 -1.159 5.100 1.00 0.00 C ATOM 155 CG PHE A 10 -3.095 0.190 5.525 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.929 0.486 6.866 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.704 1.128 4.580 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.383 1.692 7.258 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.160 2.339 4.975 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.001 2.617 6.314 1.00 0.00 C ATOM 0 H PHE A 10 -5.609 -2.683 3.772 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.632 -0.654 5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.484 -1.936 5.824 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.327 -1.479 4.139 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.229 -0.233 7.614 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.825 0.912 3.529 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.255 1.910 8.308 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.861 3.065 4.233 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.577 3.561 6.623 1.00 0.00 H new ATOM 170 N ARG A 11 -6.650 0.746 4.231 1.00 0.00 N ATOM 171 CA ARG A 11 -7.175 1.822 3.346 1.00 0.00 C ATOM 172 C ARG A 11 -6.992 3.074 4.191 1.00 0.00 C ATOM 173 O ARG A 11 -7.660 3.265 5.189 1.00 0.00 O ATOM 174 CB ARG A 11 -8.685 1.616 3.002 1.00 0.00 C ATOM 175 CG ARG A 11 -9.488 0.801 4.045 1.00 0.00 C ATOM 176 CD ARG A 11 -9.214 -0.701 3.814 1.00 0.00 C ATOM 177 NE ARG A 11 -10.169 -1.512 4.619 1.00 0.00 N ATOM 178 CZ ARG A 11 -10.980 -2.335 4.008 1.00 0.00 C ATOM 179 NH1 ARG A 11 -10.497 -3.215 3.173 1.00 0.00 N ATOM 180 NH2 ARG A 11 -12.257 -2.249 4.255 1.00 0.00 N ATOM 0 H ARG A 11 -7.188 0.612 5.087 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.664 1.855 2.384 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.153 2.594 2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.757 1.114 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.196 1.088 5.055 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.553 1.010 3.950 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.318 -0.942 2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.189 -0.942 4.096 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.190 -1.426 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.492 -3.257 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.124 -3.860 2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.603 -1.551 4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.910 -2.880 3.791 1.00 0.00 H new ATOM 194 N SER A 12 -6.074 3.889 3.746 1.00 0.00 N ATOM 195 CA SER A 12 -5.754 5.159 4.459 1.00 0.00 C ATOM 196 C SER A 12 -6.073 6.396 3.628 1.00 0.00 C ATOM 197 O SER A 12 -6.508 6.291 2.499 1.00 0.00 O ATOM 198 CB SER A 12 -4.268 5.003 4.824 1.00 0.00 C ATOM 199 OG SER A 12 -4.326 3.950 5.772 1.00 0.00 O ATOM 0 H SER A 12 -5.523 3.725 2.904 1.00 0.00 H new ATOM 0 HA SER A 12 -6.366 5.319 5.347 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.657 4.745 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.850 5.916 5.248 1.00 0.00 H new ATOM 0 HG SER A 12 -3.776 3.200 5.462 1.00 0.00 H new ATOM 205 N ALA A 13 -5.852 7.534 4.234 1.00 0.00 N ATOM 206 CA ALA A 13 -6.120 8.834 3.549 1.00 0.00 C ATOM 207 C ALA A 13 -4.832 9.655 3.447 1.00 0.00 C ATOM 208 O ALA A 13 -4.839 10.852 3.652 1.00 0.00 O ATOM 209 CB ALA A 13 -7.197 9.581 4.368 1.00 0.00 C ATOM 0 H ALA A 13 -5.493 7.619 5.185 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.477 8.669 2.532 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.417 10.537 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.105 8.979 4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.830 9.754 5.380 1.00 0.00 H new ATOM 215 N ASP A 14 -3.757 8.975 3.124 1.00 0.00 N ATOM 216 CA ASP A 14 -2.444 9.677 2.993 1.00 0.00 C ATOM 217 C ASP A 14 -1.787 9.414 1.622 1.00 0.00 C ATOM 218 O ASP A 14 -1.811 10.291 0.782 1.00 0.00 O ATOM 219 CB ASP A 14 -1.532 9.193 4.122 1.00 0.00 C ATOM 220 CG ASP A 14 -0.237 9.991 4.058 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.254 11.147 4.442 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.696 9.365 3.612 1.00 0.00 O ATOM 0 H ASP A 14 -3.733 7.971 2.947 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.605 10.753 3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.017 9.331 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.328 8.127 4.017 1.00 0.00 H new ATOM 227 N SER A 15 -1.235 8.227 1.476 1.00 0.00 N ATOM 228 CA SER A 15 -0.526 7.711 0.248 1.00 0.00 C ATOM 229 C SER A 15 0.981 7.558 0.501 1.00 0.00 C ATOM 230 O SER A 15 1.525 6.510 0.208 1.00 0.00 O ATOM 231 CB SER A 15 -0.715 8.653 -0.985 1.00 0.00 C ATOM 232 OG SER A 15 -0.170 7.913 -2.068 1.00 0.00 O ATOM 0 H SER A 15 -1.251 7.537 2.227 1.00 0.00 H new ATOM 0 HA SER A 15 -0.974 6.741 0.030 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.766 8.888 -1.151 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.195 9.601 -0.847 1.00 0.00 H new ATOM 0 HG SER A 15 -0.249 8.435 -2.894 1.00 0.00 H new ATOM 238 N SER A 16 1.633 8.571 1.026 1.00 0.00 N ATOM 239 CA SER A 16 3.106 8.427 1.274 1.00 0.00 C ATOM 240 C SER A 16 3.334 7.255 2.248 1.00 0.00 C ATOM 241 O SER A 16 4.285 6.513 2.093 1.00 0.00 O ATOM 242 CB SER A 16 3.692 9.758 1.864 1.00 0.00 C ATOM 243 OG SER A 16 3.289 9.886 3.218 1.00 0.00 O ATOM 0 H SER A 16 1.223 9.468 1.287 1.00 0.00 H new ATOM 0 HA SER A 16 3.619 8.222 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.780 9.752 1.795 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.340 10.612 1.285 1.00 0.00 H new ATOM 0 HG SER A 16 2.349 9.623 3.306 1.00 0.00 H new ATOM 249 N ASN A 17 2.462 7.109 3.221 1.00 0.00 N ATOM 250 CA ASN A 17 2.624 5.990 4.197 1.00 0.00 C ATOM 251 C ASN A 17 1.739 4.787 3.807 1.00 0.00 C ATOM 252 O ASN A 17 1.406 3.959 4.632 1.00 0.00 O ATOM 253 CB ASN A 17 2.250 6.498 5.621 1.00 0.00 C ATOM 254 CG ASN A 17 0.802 7.004 5.709 1.00 0.00 C ATOM 255 OD1 ASN A 17 -0.140 6.333 5.332 1.00 0.00 O ATOM 256 ND2 ASN A 17 0.581 8.187 6.214 1.00 0.00 N ATOM 0 H ASN A 17 1.654 7.712 3.378 1.00 0.00 H new ATOM 0 HA ASN A 17 3.662 5.657 4.188 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.393 5.691 6.339 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.929 7.302 5.906 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.373 8.539 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.363 8.759 6.534 1.00 0.00 H new ATOM 263 N LEU A 18 1.391 4.739 2.543 1.00 0.00 N ATOM 264 CA LEU A 18 0.547 3.638 1.994 1.00 0.00 C ATOM 265 C LEU A 18 1.526 2.789 1.188 1.00 0.00 C ATOM 266 O LEU A 18 1.576 1.586 1.340 1.00 0.00 O ATOM 267 CB LEU A 18 -0.544 4.233 1.096 1.00 0.00 C ATOM 268 CG LEU A 18 -1.375 3.132 0.385 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.958 2.118 1.394 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.534 3.834 -0.350 1.00 0.00 C ATOM 0 H LEU A 18 1.666 5.438 1.853 1.00 0.00 H new ATOM 0 HA LEU A 18 0.038 3.053 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.207 4.857 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.085 4.881 0.349 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.732 2.582 -0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.533 1.362 0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.145 1.637 1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.608 2.638 2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.143 3.090 -0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.150 4.371 0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.130 4.538 -1.078 1.00 0.00 H new ATOM 282 N LYS A 19 2.292 3.436 0.347 1.00 0.00 N ATOM 283 CA LYS A 19 3.281 2.664 -0.466 1.00 0.00 C ATOM 284 C LYS A 19 4.318 2.162 0.539 1.00 0.00 C ATOM 285 O LYS A 19 4.733 1.025 0.454 1.00 0.00 O ATOM 286 CB LYS A 19 3.953 3.568 -1.506 1.00 0.00 C ATOM 287 CG LYS A 19 2.876 4.306 -2.320 1.00 0.00 C ATOM 288 CD LYS A 19 3.527 4.940 -3.559 1.00 0.00 C ATOM 289 CE LYS A 19 2.564 5.973 -4.164 1.00 0.00 C ATOM 290 NZ LYS A 19 2.506 7.175 -3.279 1.00 0.00 N ATOM 0 H LYS A 19 2.278 4.444 0.189 1.00 0.00 H new ATOM 0 HA LYS A 19 2.805 1.850 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.605 4.287 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.580 2.973 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.091 3.612 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.404 5.075 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.467 5.418 -3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.763 4.171 -4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.899 6.258 -5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.570 5.540 -4.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.533 7.307 -2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.144 7.040 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.801 8.016 -3.816 1.00 0.00 H new ATOM 304 N THR A 20 4.709 3.012 1.461 1.00 0.00 N ATOM 305 CA THR A 20 5.713 2.596 2.488 1.00 0.00 C ATOM 306 C THR A 20 5.058 1.453 3.277 1.00 0.00 C ATOM 307 O THR A 20 5.711 0.487 3.614 1.00 0.00 O ATOM 308 CB THR A 20 6.030 3.781 3.411 1.00 0.00 C ATOM 309 OG1 THR A 20 6.539 4.753 2.510 1.00 0.00 O ATOM 310 CG2 THR A 20 7.226 3.468 4.336 1.00 0.00 C ATOM 0 H THR A 20 4.376 3.972 1.545 1.00 0.00 H new ATOM 0 HA THR A 20 6.652 2.274 2.037 1.00 0.00 H new ATOM 0 HB THR A 20 5.160 4.053 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.838 5.405 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.425 4.327 4.977 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.991 2.601 4.954 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.107 3.255 3.731 1.00 0.00 H new ATOM 318 N HIS A 21 3.782 1.581 3.564 1.00 0.00 N ATOM 319 CA HIS A 21 3.079 0.495 4.321 1.00 0.00 C ATOM 320 C HIS A 21 3.316 -0.826 3.554 1.00 0.00 C ATOM 321 O HIS A 21 3.880 -1.751 4.099 1.00 0.00 O ATOM 322 CB HIS A 21 1.552 0.827 4.408 1.00 0.00 C ATOM 323 CG HIS A 21 0.766 -0.464 4.650 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.666 -1.099 5.771 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.046 -1.220 3.748 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.052 -2.164 5.599 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.452 -2.274 4.359 1.00 0.00 N ATOM 0 H HIS A 21 3.203 2.381 3.310 1.00 0.00 H new ATOM 0 HA HIS A 21 3.459 0.407 5.339 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.368 1.535 5.216 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.218 1.302 3.485 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.087 -0.807 6.653 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.088 -0.984 2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.290 -2.871 6.380 1.00 0.00 H new ATOM 335 N ILE A 22 2.887 -0.878 2.316 1.00 0.00 N ATOM 336 CA ILE A 22 3.066 -2.108 1.481 1.00 0.00 C ATOM 337 C ILE A 22 4.525 -2.602 1.472 1.00 0.00 C ATOM 338 O ILE A 22 4.768 -3.788 1.406 1.00 0.00 O ATOM 339 CB ILE A 22 2.592 -1.803 0.021 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.085 -1.405 0.064 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.787 -3.058 -0.852 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.607 -0.878 -1.298 1.00 0.00 C ATOM 0 H ILE A 22 2.413 -0.109 1.842 1.00 0.00 H new ATOM 0 HA ILE A 22 2.465 -2.905 1.918 1.00 0.00 H new ATOM 0 HB ILE A 22 3.174 -0.986 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.487 -2.269 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.930 -0.642 0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.458 -2.848 -1.870 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.841 -3.334 -0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.200 -3.880 -0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.447 -0.609 -1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.190 0.001 -1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.739 -1.652 -2.054 1.00 0.00 H new ATOM 354 N LYS A 23 5.456 -1.688 1.534 1.00 0.00 N ATOM 355 CA LYS A 23 6.899 -2.070 1.528 1.00 0.00 C ATOM 356 C LYS A 23 7.350 -2.747 2.835 1.00 0.00 C ATOM 357 O LYS A 23 7.997 -3.776 2.808 1.00 0.00 O ATOM 358 CB LYS A 23 7.712 -0.789 1.250 1.00 0.00 C ATOM 359 CG LYS A 23 9.185 -1.184 1.015 1.00 0.00 C ATOM 360 CD LYS A 23 9.877 -0.187 0.049 1.00 0.00 C ATOM 361 CE LYS A 23 9.926 1.239 0.631 1.00 0.00 C ATOM 362 NZ LYS A 23 10.719 1.258 1.895 1.00 0.00 N ATOM 0 H LYS A 23 5.278 -0.685 1.589 1.00 0.00 H new ATOM 0 HA LYS A 23 7.068 -2.816 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.315 -0.271 0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.634 -0.101 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.717 -1.204 1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.234 -2.191 0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.891 -0.529 -0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.343 -0.173 -0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.371 1.920 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.914 1.595 0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.930 2.242 2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.171 0.807 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.609 0.738 1.754 1.00 0.00 H new ATOM 376 N THR A 24 6.981 -2.143 3.930 1.00 0.00 N ATOM 377 CA THR A 24 7.333 -2.664 5.289 1.00 0.00 C ATOM 378 C THR A 24 6.539 -3.933 5.672 1.00 0.00 C ATOM 379 O THR A 24 7.070 -4.822 6.309 1.00 0.00 O ATOM 380 CB THR A 24 7.062 -1.541 6.310 1.00 0.00 C ATOM 381 OG1 THR A 24 5.703 -1.185 6.078 1.00 0.00 O ATOM 382 CG2 THR A 24 7.878 -0.265 5.994 1.00 0.00 C ATOM 0 H THR A 24 6.433 -1.283 3.943 1.00 0.00 H new ATOM 0 HA THR A 24 8.384 -2.954 5.286 1.00 0.00 H new ATOM 0 HB THR A 24 7.308 -1.880 7.317 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.443 -0.468 6.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.658 0.501 6.737 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.942 -0.499 6.018 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.610 0.102 5.004 1.00 0.00 H new ATOM 390 N LYS A 25 5.293 -3.971 5.268 1.00 0.00 N ATOM 391 CA LYS A 25 4.382 -5.124 5.557 1.00 0.00 C ATOM 392 C LYS A 25 4.300 -6.171 4.441 1.00 0.00 C ATOM 393 O LYS A 25 4.333 -7.354 4.727 1.00 0.00 O ATOM 394 CB LYS A 25 2.957 -4.572 5.825 1.00 0.00 C ATOM 395 CG LYS A 25 2.904 -3.807 7.176 1.00 0.00 C ATOM 396 CD LYS A 25 3.121 -4.788 8.365 1.00 0.00 C ATOM 397 CE LYS A 25 2.994 -4.043 9.707 1.00 0.00 C ATOM 398 NZ LYS A 25 1.626 -3.471 9.862 1.00 0.00 N ATOM 0 H LYS A 25 4.855 -3.223 4.731 1.00 0.00 H new ATOM 0 HA LYS A 25 4.803 -5.636 6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.662 -3.906 5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.241 -5.394 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.670 -3.031 7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.941 -3.307 7.280 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.388 -5.593 8.318 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.106 -5.249 8.289 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.204 -4.726 10.530 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.735 -3.246 9.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.461 -3.231 10.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.541 -2.613 9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.920 -4.170 9.553 1.00 0.00 H new ATOM 412 N HIS A 26 4.198 -5.726 3.216 1.00 0.00 N ATOM 413 CA HIS A 26 4.107 -6.685 2.065 1.00 0.00 C ATOM 414 C HIS A 26 5.331 -6.592 1.123 1.00 0.00 C ATOM 415 O HIS A 26 5.189 -6.699 -0.082 1.00 0.00 O ATOM 416 CB HIS A 26 2.816 -6.362 1.287 1.00 0.00 C ATOM 417 CG HIS A 26 1.626 -6.172 2.243 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.164 -7.043 3.079 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.807 -5.073 2.412 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.148 -6.544 3.716 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.104 -5.320 3.324 1.00 0.00 N ATOM 0 H HIS A 26 4.173 -4.739 2.958 1.00 0.00 H new ATOM 0 HA HIS A 26 4.091 -7.703 2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.960 -5.457 0.697 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.599 -7.168 0.586 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.902 -4.143 1.871 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.416 -7.071 4.472 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.842 -4.698 3.653 1.00 0.00 H new