USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 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 16 SER OG : rot 180:sc= 0.283 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -120:sc= -1.49! (180deg=-5.38!) USER MOD Set 2.1: A 12 SER OG : rot -150:sc= 0.91 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.446 K(o=1.4,f=-1.6!) USER MOD Set 3.1: A 6 GLN : amide:sc= 0.163 X(o=0.19,f=0.045) USER MOD Set 3.2: A 7 TYR OH : rot 180:sc= 0.0267 USER MOD Set 4.1: A 5 CYS SG : rot -17:sc= 0.133 USER MOD Set 4.2: A 8 CYS SG : rot -54:sc= -1.73! USER MOD Set 4.3: A 21 HIS : no HD1:sc= -1.37! K(o=-2.3!,f=-7.6) USER MOD Set 4.4: A 25 LYS NZ :NH3+ 162:sc= 0.785 (180deg=-0.85) USER MOD Set 4.5: A 26 HIS : no HE2:sc= -0.118 K(o=-2.3,f=-5.5!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.572 K(o=0.57,f=-6.6!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0772 USER MOD Single : A 20 THR OG1 : rot -89:sc= -0.129 USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= -1.13 (180deg=-1.76) USER MOD Single : A 24 THR OG1 : rot -19:sc= 0.157 USER MOD Single : A 27 SER OG : rot 130:sc= -0.964 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.623 5.881 -1.278 1.00 0.00 N ATOM 40 CA TYR A 3 -6.659 5.057 -2.072 1.00 0.00 C ATOM 41 C TYR A 3 -6.727 3.607 -1.568 1.00 0.00 C ATOM 42 O TYR A 3 -7.159 3.375 -0.455 1.00 0.00 O ATOM 43 CB TYR A 3 -5.238 5.630 -1.880 1.00 0.00 C ATOM 44 CG TYR A 3 -5.226 7.130 -2.235 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.714 8.068 -1.342 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.735 7.568 -3.450 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.710 9.410 -1.658 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.731 8.912 -3.763 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.220 9.841 -2.869 1.00 0.00 C ATOM 50 OH TYR A 3 -5.219 11.185 -3.180 1.00 0.00 O ATOM 0 HA TYR A 3 -6.909 5.081 -3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.916 5.489 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.531 5.092 -2.511 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.102 7.745 -0.387 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.351 6.852 -4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.095 10.128 -0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.342 9.239 -4.716 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.837 11.314 -4.073 1.00 0.00 H new ATOM 60 N GLN A 4 -6.290 2.692 -2.399 1.00 0.00 N ATOM 61 CA GLN A 4 -6.297 1.231 -2.050 1.00 0.00 C ATOM 62 C GLN A 4 -4.886 0.623 -2.186 1.00 0.00 C ATOM 63 O GLN A 4 -4.051 1.125 -2.914 1.00 0.00 O ATOM 64 CB GLN A 4 -7.315 0.544 -3.007 1.00 0.00 C ATOM 65 CG GLN A 4 -7.386 -1.003 -2.850 1.00 0.00 C ATOM 66 CD GLN A 4 -7.890 -1.444 -1.461 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.238 -1.259 -0.455 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.050 -2.034 -1.361 1.00 0.00 N ATOM 0 H GLN A 4 -5.920 2.899 -3.327 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.592 1.079 -1.012 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.305 0.963 -2.829 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.048 0.783 -4.037 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.045 -1.411 -3.616 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.397 -1.426 -3.023 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.612 -2.198 -2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.394 -2.331 -0.448 1.00 0.00 H new ATOM 77 N CYS A 5 -4.688 -0.453 -1.466 1.00 0.00 N ATOM 78 CA CYS A 5 -3.394 -1.204 -1.452 1.00 0.00 C ATOM 79 C CYS A 5 -3.448 -2.551 -2.199 1.00 0.00 C ATOM 80 O CYS A 5 -2.411 -3.082 -2.538 1.00 0.00 O ATOM 81 CB CYS A 5 -2.985 -1.479 -0.011 1.00 0.00 C ATOM 82 SG CYS A 5 -1.596 -2.624 0.147 1.00 0.00 S ATOM 0 H CYS A 5 -5.403 -0.858 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.672 -0.572 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.723 -0.536 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.841 -1.884 0.529 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.442 -3.276 -0.967 1.00 0.00 H new ATOM 87 N GLN A 6 -4.635 -3.055 -2.434 1.00 0.00 N ATOM 88 CA GLN A 6 -4.858 -4.363 -3.147 1.00 0.00 C ATOM 89 C GLN A 6 -3.891 -5.523 -2.780 1.00 0.00 C ATOM 90 O GLN A 6 -3.602 -6.377 -3.597 1.00 0.00 O ATOM 91 CB GLN A 6 -4.797 -4.118 -4.696 1.00 0.00 C ATOM 92 CG GLN A 6 -3.442 -3.519 -5.161 1.00 0.00 C ATOM 93 CD GLN A 6 -3.318 -3.619 -6.688 1.00 0.00 C ATOM 94 OE1 GLN A 6 -4.227 -3.283 -7.421 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.212 -4.072 -7.213 1.00 0.00 N ATOM 0 H GLN A 6 -5.500 -2.595 -2.149 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.839 -4.700 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.968 -5.061 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.604 -3.444 -4.984 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.370 -2.477 -4.850 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.618 -4.051 -4.686 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.441 -4.358 -6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.119 -4.140 -8.226 1.00 0.00 H new ATOM 104 N TYR A 7 -3.423 -5.515 -1.553 1.00 0.00 N ATOM 105 CA TYR A 7 -2.484 -6.577 -1.050 1.00 0.00 C ATOM 106 C TYR A 7 -2.994 -6.970 0.337 1.00 0.00 C ATOM 107 O TYR A 7 -3.334 -8.111 0.582 1.00 0.00 O ATOM 108 CB TYR A 7 -1.032 -6.023 -0.959 1.00 0.00 C ATOM 109 CG TYR A 7 -0.528 -5.644 -2.360 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.598 -6.551 -3.403 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.004 -4.390 -2.604 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.156 -6.207 -4.659 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.437 -4.048 -3.863 1.00 0.00 C ATOM 114 CZ TYR A 7 0.363 -4.954 -4.897 1.00 0.00 C ATOM 115 OH TYR A 7 0.802 -4.611 -6.159 1.00 0.00 O ATOM 0 H TYR A 7 -3.657 -4.802 -0.862 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.457 -7.435 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.007 -5.151 -0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.375 -6.772 -0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.003 -7.537 -3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.061 -3.671 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.216 -6.924 -5.464 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.843 -3.063 -4.040 1.00 0.00 H new ATOM 0 HH TYR A 7 1.137 -3.690 -6.150 1.00 0.00 H new ATOM 125 N CYS A 8 -3.023 -5.986 1.196 1.00 0.00 N ATOM 126 CA CYS A 8 -3.499 -6.175 2.605 1.00 0.00 C ATOM 127 C CYS A 8 -4.718 -5.258 2.749 1.00 0.00 C ATOM 128 O CYS A 8 -5.026 -4.771 3.820 1.00 0.00 O ATOM 129 CB CYS A 8 -2.449 -5.718 3.563 1.00 0.00 C ATOM 130 SG CYS A 8 -2.220 -3.923 3.636 1.00 0.00 S ATOM 0 H CYS A 8 -2.730 -5.034 0.977 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.727 -7.220 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.704 -6.079 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.501 -6.181 3.289 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.003 -3.464 2.439 1.00 0.00 H new ATOM 135 N GLU A 9 -5.357 -5.090 1.622 1.00 0.00 N ATOM 136 CA GLU A 9 -6.573 -4.240 1.448 1.00 0.00 C ATOM 137 C GLU A 9 -6.667 -3.133 2.504 1.00 0.00 C ATOM 138 O GLU A 9 -7.644 -2.990 3.215 1.00 0.00 O ATOM 139 CB GLU A 9 -7.820 -5.171 1.499 1.00 0.00 C ATOM 140 CG GLU A 9 -7.644 -6.349 0.495 1.00 0.00 C ATOM 141 CD GLU A 9 -7.316 -5.876 -0.940 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.817 -4.832 -1.335 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.571 -6.612 -1.567 1.00 0.00 O ATOM 0 H GLU A 9 -5.062 -5.541 0.756 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.518 -3.730 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.954 -5.559 2.509 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.718 -4.604 1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.846 -7.003 0.847 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.558 -6.943 0.476 1.00 0.00 H new ATOM 150 N LEU A 10 -5.595 -2.377 2.546 1.00 0.00 N ATOM 151 CA LEU A 10 -5.496 -1.243 3.506 1.00 0.00 C ATOM 152 C LEU A 10 -6.049 -0.045 2.728 1.00 0.00 C ATOM 153 O LEU A 10 -5.876 0.046 1.527 1.00 0.00 O ATOM 154 CB LEU A 10 -4.023 -0.992 3.869 1.00 0.00 C ATOM 155 CG LEU A 10 -3.900 0.154 4.922 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.847 -0.429 6.351 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.646 0.990 4.637 1.00 0.00 C ATOM 0 H LEU A 10 -4.779 -2.503 1.948 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.034 -1.429 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.581 -1.906 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.462 -0.730 2.972 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.777 0.797 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.761 0.384 7.072 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.758 -0.994 6.547 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.984 -1.089 6.443 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.565 1.788 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.763 0.353 4.694 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.717 1.424 3.640 1.00 0.00 H new ATOM 169 N ARG A 11 -6.693 0.834 3.448 1.00 0.00 N ATOM 170 CA ARG A 11 -7.281 2.048 2.815 1.00 0.00 C ATOM 171 C ARG A 11 -6.559 3.286 3.340 1.00 0.00 C ATOM 172 O ARG A 11 -6.088 3.312 4.461 1.00 0.00 O ATOM 173 CB ARG A 11 -8.782 2.106 3.158 1.00 0.00 C ATOM 174 CG ARG A 11 -9.010 2.124 4.695 1.00 0.00 C ATOM 175 CD ARG A 11 -10.517 2.250 5.007 1.00 0.00 C ATOM 176 NE ARG A 11 -11.225 1.025 4.518 1.00 0.00 N ATOM 177 CZ ARG A 11 -12.206 1.130 3.661 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.938 1.323 2.398 1.00 0.00 N ATOM 179 NH2 ARG A 11 -13.429 1.038 4.101 1.00 0.00 N ATOM 0 H ARG A 11 -6.838 0.762 4.455 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.165 2.011 1.732 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.225 2.997 2.712 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.290 1.245 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.614 1.211 5.140 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.467 2.958 5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.670 2.369 6.080 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.927 3.138 4.526 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.941 0.105 4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.969 1.391 2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.698 1.406 1.722 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.604 0.887 5.095 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.212 1.117 3.452 1.00 0.00 H new ATOM 193 N SER A 12 -6.498 4.275 2.490 1.00 0.00 N ATOM 194 CA SER A 12 -5.824 5.553 2.854 1.00 0.00 C ATOM 195 C SER A 12 -6.619 6.760 2.347 1.00 0.00 C ATOM 196 O SER A 12 -7.559 6.605 1.596 1.00 0.00 O ATOM 197 CB SER A 12 -4.417 5.501 2.243 1.00 0.00 C ATOM 198 OG SER A 12 -3.830 6.750 2.567 1.00 0.00 O ATOM 0 H SER A 12 -6.891 4.251 1.549 1.00 0.00 H new ATOM 0 HA SER A 12 -5.763 5.668 3.936 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.838 4.674 2.655 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.460 5.353 1.164 1.00 0.00 H new ATOM 0 HG SER A 12 -3.187 7.000 1.871 1.00 0.00 H new ATOM 204 N ALA A 13 -6.189 7.915 2.787 1.00 0.00 N ATOM 205 CA ALA A 13 -6.822 9.216 2.408 1.00 0.00 C ATOM 206 C ALA A 13 -5.770 10.092 1.691 1.00 0.00 C ATOM 207 O ALA A 13 -6.081 11.168 1.215 1.00 0.00 O ATOM 208 CB ALA A 13 -7.321 9.909 3.682 1.00 0.00 C ATOM 0 H ALA A 13 -5.394 8.013 3.418 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.665 9.055 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.785 10.860 3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.053 9.272 4.180 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.480 10.088 4.352 1.00 0.00 H new ATOM 214 N ASP A 14 -4.558 9.588 1.644 1.00 0.00 N ATOM 215 CA ASP A 14 -3.406 10.288 0.991 1.00 0.00 C ATOM 216 C ASP A 14 -2.755 9.315 -0.012 1.00 0.00 C ATOM 217 O ASP A 14 -3.064 8.139 -0.011 1.00 0.00 O ATOM 218 CB ASP A 14 -2.411 10.708 2.099 1.00 0.00 C ATOM 219 CG ASP A 14 -1.115 11.282 1.489 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.189 12.366 0.933 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.117 10.591 1.608 1.00 0.00 O ATOM 0 H ASP A 14 -4.313 8.684 2.048 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.725 11.179 0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.874 11.453 2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.173 9.848 2.724 1.00 0.00 H new ATOM 226 N SER A 15 -1.865 9.841 -0.814 1.00 0.00 N ATOM 227 CA SER A 15 -1.147 9.030 -1.847 1.00 0.00 C ATOM 228 C SER A 15 0.308 8.723 -1.456 1.00 0.00 C ATOM 229 O SER A 15 0.756 7.601 -1.592 1.00 0.00 O ATOM 230 CB SER A 15 -1.185 9.812 -3.176 1.00 0.00 C ATOM 231 OG SER A 15 -0.630 11.091 -2.883 1.00 0.00 O ATOM 0 H SER A 15 -1.598 10.825 -0.796 1.00 0.00 H new ATOM 0 HA SER A 15 -1.648 8.067 -1.941 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.609 9.302 -3.948 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.205 9.903 -3.548 1.00 0.00 H new ATOM 0 HG SER A 15 -0.625 11.639 -3.695 1.00 0.00 H new ATOM 237 N SER A 16 1.008 9.726 -0.989 1.00 0.00 N ATOM 238 CA SER A 16 2.437 9.541 -0.580 1.00 0.00 C ATOM 239 C SER A 16 2.629 8.342 0.371 1.00 0.00 C ATOM 240 O SER A 16 3.433 7.460 0.143 1.00 0.00 O ATOM 241 CB SER A 16 2.925 10.840 0.095 1.00 0.00 C ATOM 242 OG SER A 16 4.316 10.625 0.300 1.00 0.00 O ATOM 0 H SER A 16 0.649 10.674 -0.872 1.00 0.00 H new ATOM 0 HA SER A 16 3.024 9.326 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.745 11.709 -0.538 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.406 11.019 1.037 1.00 0.00 H new ATOM 0 HG SER A 16 4.709 11.414 0.729 1.00 0.00 H new ATOM 248 N ASN A 17 1.869 8.341 1.432 1.00 0.00 N ATOM 249 CA ASN A 17 1.960 7.237 2.433 1.00 0.00 C ATOM 250 C ASN A 17 1.630 5.872 1.796 1.00 0.00 C ATOM 251 O ASN A 17 2.150 4.862 2.222 1.00 0.00 O ATOM 252 CB ASN A 17 0.988 7.538 3.580 1.00 0.00 C ATOM 253 CG ASN A 17 -0.458 7.376 3.112 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.878 7.917 2.109 1.00 0.00 O ATOM 255 ND2 ASN A 17 -1.259 6.632 3.817 1.00 0.00 N ATOM 0 H ASN A 17 1.183 9.063 1.651 1.00 0.00 H new ATOM 0 HA ASN A 17 2.981 7.180 2.810 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.183 6.866 4.416 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.148 8.553 3.943 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.229 6.508 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.917 6.173 4.661 1.00 0.00 H new ATOM 262 N LEU A 18 0.785 5.876 0.794 1.00 0.00 N ATOM 263 CA LEU A 18 0.404 4.596 0.118 1.00 0.00 C ATOM 264 C LEU A 18 1.571 4.075 -0.722 1.00 0.00 C ATOM 265 O LEU A 18 1.955 2.932 -0.550 1.00 0.00 O ATOM 266 CB LEU A 18 -0.868 4.882 -0.753 1.00 0.00 C ATOM 267 CG LEU A 18 -1.466 3.631 -1.505 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.634 3.225 -2.750 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.596 2.409 -0.567 1.00 0.00 C ATOM 0 H LEU A 18 0.342 6.712 0.414 1.00 0.00 H new ATOM 0 HA LEU A 18 0.174 3.819 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.641 5.302 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.619 5.644 -1.491 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.456 3.940 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.092 2.359 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.606 4.055 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.382 2.975 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.011 1.567 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.613 2.140 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.256 2.657 0.264 1.00 0.00 H new ATOM 281 N LYS A 19 2.110 4.890 -1.602 1.00 0.00 N ATOM 282 CA LYS A 19 3.257 4.385 -2.427 1.00 0.00 C ATOM 283 C LYS A 19 4.342 3.795 -1.504 1.00 0.00 C ATOM 284 O LYS A 19 4.812 2.698 -1.739 1.00 0.00 O ATOM 285 CB LYS A 19 3.864 5.538 -3.313 1.00 0.00 C ATOM 286 CG LYS A 19 4.410 6.772 -2.555 1.00 0.00 C ATOM 287 CD LYS A 19 5.387 7.532 -3.487 1.00 0.00 C ATOM 288 CE LYS A 19 5.944 8.796 -2.790 1.00 0.00 C ATOM 289 NZ LYS A 19 4.892 9.845 -2.686 1.00 0.00 N ATOM 0 H LYS A 19 1.818 5.851 -1.781 1.00 0.00 H new ATOM 0 HA LYS A 19 2.888 3.605 -3.094 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.673 5.119 -3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.095 5.876 -4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.590 7.424 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.921 6.461 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.210 6.876 -3.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.873 7.815 -4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.308 8.539 -1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.795 9.182 -3.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.202 10.699 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.009 9.494 -3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.730 10.076 -1.685 1.00 0.00 H new ATOM 303 N THR A 20 4.703 4.523 -0.473 1.00 0.00 N ATOM 304 CA THR A 20 5.747 4.024 0.478 1.00 0.00 C ATOM 305 C THR A 20 5.257 2.731 1.157 1.00 0.00 C ATOM 306 O THR A 20 5.979 1.755 1.166 1.00 0.00 O ATOM 307 CB THR A 20 6.034 5.116 1.536 1.00 0.00 C ATOM 308 OG1 THR A 20 4.765 5.432 2.088 1.00 0.00 O ATOM 309 CG2 THR A 20 6.523 6.423 0.884 1.00 0.00 C ATOM 0 H THR A 20 4.319 5.441 -0.249 1.00 0.00 H new ATOM 0 HA THR A 20 6.666 3.803 -0.064 1.00 0.00 H new ATOM 0 HB THR A 20 6.783 4.757 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.346 6.143 1.559 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.714 7.166 1.658 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.442 6.232 0.330 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.759 6.797 0.202 1.00 0.00 H new ATOM 317 N HIS A 21 4.063 2.754 1.712 1.00 0.00 N ATOM 318 CA HIS A 21 3.479 1.551 2.393 1.00 0.00 C ATOM 319 C HIS A 21 3.848 0.270 1.619 1.00 0.00 C ATOM 320 O HIS A 21 4.479 -0.620 2.148 1.00 0.00 O ATOM 321 CB HIS A 21 1.947 1.753 2.461 1.00 0.00 C ATOM 322 CG HIS A 21 1.244 0.477 2.914 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.057 0.089 4.132 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.677 -0.514 2.140 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.428 -1.044 4.132 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.179 -1.448 2.914 1.00 0.00 N ATOM 0 H HIS A 21 3.458 3.575 1.720 1.00 0.00 H new ATOM 0 HA HIS A 21 3.879 1.439 3.401 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.714 2.564 3.151 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.572 2.050 1.481 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.648 -0.520 1.060 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.146 -1.585 5.023 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -0.298 -2.303 2.628 1.00 0.00 H new ATOM 334 N ILE A 22 3.436 0.228 0.374 1.00 0.00 N ATOM 335 CA ILE A 22 3.726 -0.951 -0.503 1.00 0.00 C ATOM 336 C ILE A 22 5.245 -1.221 -0.524 1.00 0.00 C ATOM 337 O ILE A 22 5.681 -2.295 -0.154 1.00 0.00 O ATOM 338 CB ILE A 22 3.205 -0.646 -1.935 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.667 -0.377 -1.873 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.496 -1.877 -2.842 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.156 0.122 -3.238 1.00 0.00 C ATOM 0 H ILE A 22 2.904 0.972 -0.078 1.00 0.00 H new ATOM 0 HA ILE A 22 3.225 -1.840 -0.119 1.00 0.00 H new ATOM 0 HB ILE A 22 3.703 0.233 -2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.142 -1.290 -1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.451 0.364 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.136 -1.678 -3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.570 -2.063 -2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.986 -2.753 -2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.083 0.305 -3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.668 1.047 -3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.355 -0.633 -3.999 1.00 0.00 H new ATOM 353 N LYS A 23 5.994 -0.240 -0.965 1.00 0.00 N ATOM 354 CA LYS A 23 7.488 -0.352 -1.039 1.00 0.00 C ATOM 355 C LYS A 23 8.162 -1.055 0.159 1.00 0.00 C ATOM 356 O LYS A 23 9.056 -1.860 -0.023 1.00 0.00 O ATOM 357 CB LYS A 23 8.107 1.058 -1.177 1.00 0.00 C ATOM 358 CG LYS A 23 7.798 1.665 -2.564 1.00 0.00 C ATOM 359 CD LYS A 23 8.436 3.073 -2.634 1.00 0.00 C ATOM 360 CE LYS A 23 8.170 3.716 -4.008 1.00 0.00 C ATOM 361 NZ LYS A 23 6.706 3.905 -4.218 1.00 0.00 N ATOM 0 H LYS A 23 5.625 0.656 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 23 7.676 -0.980 -1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.715 1.709 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.186 1.001 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.197 1.028 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.721 1.729 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.027 3.704 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.510 3.002 -2.461 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.680 4.677 -4.072 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.579 3.085 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.547 4.722 -4.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.305 3.052 -4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.243 4.073 -3.302 1.00 0.00 H new ATOM 375 N THR A 24 7.704 -0.723 1.343 1.00 0.00 N ATOM 376 CA THR A 24 8.277 -1.320 2.596 1.00 0.00 C ATOM 377 C THR A 24 7.532 -2.459 3.321 1.00 0.00 C ATOM 378 O THR A 24 8.150 -3.167 4.095 1.00 0.00 O ATOM 379 CB THR A 24 8.507 -0.129 3.566 1.00 0.00 C ATOM 380 OG1 THR A 24 9.252 -0.670 4.651 1.00 0.00 O ATOM 381 CG2 THR A 24 7.184 0.367 4.193 1.00 0.00 C ATOM 0 H THR A 24 6.948 -0.056 1.498 1.00 0.00 H new ATOM 0 HA THR A 24 9.171 -1.851 2.271 1.00 0.00 H new ATOM 0 HB THR A 24 8.983 0.690 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.154 -1.645 4.661 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.390 1.200 4.865 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.508 0.696 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.720 -0.445 4.753 1.00 0.00 H new ATOM 389 N LYS A 25 6.262 -2.626 3.084 1.00 0.00 N ATOM 390 CA LYS A 25 5.508 -3.725 3.773 1.00 0.00 C ATOM 391 C LYS A 25 5.172 -4.898 2.839 1.00 0.00 C ATOM 392 O LYS A 25 4.810 -5.957 3.316 1.00 0.00 O ATOM 393 CB LYS A 25 4.189 -3.174 4.356 1.00 0.00 C ATOM 394 CG LYS A 25 4.476 -1.962 5.271 1.00 0.00 C ATOM 395 CD LYS A 25 3.238 -1.673 6.137 1.00 0.00 C ATOM 396 CE LYS A 25 3.410 -0.324 6.861 1.00 0.00 C ATOM 397 NZ LYS A 25 3.428 0.794 5.874 1.00 0.00 N ATOM 0 H LYS A 25 5.709 -2.054 2.446 1.00 0.00 H new ATOM 0 HA LYS A 25 6.161 -4.098 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.521 -2.878 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.679 -3.954 4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.338 -2.167 5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.725 -1.088 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.344 -1.650 5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.098 -2.472 6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.596 -0.178 7.571 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.337 -0.327 7.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.238 1.692 6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.361 0.839 5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.697 0.632 5.152 1.00 0.00 H new ATOM 411 N HIS A 26 5.298 -4.693 1.548 1.00 0.00 N ATOM 412 CA HIS A 26 4.984 -5.789 0.573 1.00 0.00 C ATOM 413 C HIS A 26 6.171 -6.117 -0.333 1.00 0.00 C ATOM 414 O HIS A 26 6.490 -7.275 -0.520 1.00 0.00 O ATOM 415 CB HIS A 26 3.773 -5.362 -0.267 1.00 0.00 C ATOM 416 CG HIS A 26 2.576 -5.162 0.674 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.171 -6.028 1.548 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.697 -4.103 0.819 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.142 -5.574 2.185 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.817 -4.382 1.760 1.00 0.00 N ATOM 0 H HIS A 26 5.604 -3.816 1.127 1.00 0.00 H new ATOM 0 HA HIS A 26 4.759 -6.697 1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.991 -4.439 -0.805 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.544 -6.121 -1.016 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.602 -6.938 1.710 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.727 -3.187 0.248 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.620 -6.109 2.965 1.00 0.00 H new ATOM 428 N SER A 27 6.819 -5.122 -0.882 1.00 0.00 N ATOM 429 CA SER A 27 7.988 -5.442 -1.773 1.00 0.00 C ATOM 430 C SER A 27 9.269 -5.392 -0.921 1.00 0.00 C ATOM 431 O SER A 27 10.352 -5.076 -1.374 1.00 0.00 O ATOM 432 CB SER A 27 8.022 -4.407 -2.915 1.00 0.00 C ATOM 433 OG SER A 27 8.102 -3.152 -2.261 1.00 0.00 O ATOM 0 H SER A 27 6.604 -4.132 -0.762 1.00 0.00 H new ATOM 0 HA SER A 27 7.904 -6.436 -2.212 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.879 -4.568 -3.570 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.129 -4.473 -3.536 1.00 0.00 H new ATOM 0 HG SER A 27 8.833 -2.627 -2.649 1.00 0.00 H new