USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 134 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 Single : A 2 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.68) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.56! C(o=-4.6!,f=-2.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -9.92! C(o=-9.9!,f=-7.2!) USER MOD Single : A 17 THR OG1 : rot 52:sc= 0.0526 USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 1.247 -4.791 6.462 1.00 0.00 N ATOM 21 CA ASN A 2 0.777 -4.850 5.088 1.00 0.00 C ATOM 22 C ASN A 2 -0.154 -3.665 4.822 1.00 0.00 C ATOM 23 O ASN A 2 -1.369 -3.834 4.730 1.00 0.00 O ATOM 24 CB ASN A 2 -0.010 -6.136 4.830 1.00 0.00 C ATOM 25 CG ASN A 2 -0.647 -6.120 3.440 1.00 0.00 C ATOM 26 OD1 ASN A 2 -1.856 -6.072 3.283 1.00 0.00 O ATOM 27 ND2 ASN A 2 0.231 -6.163 2.442 1.00 0.00 N ATOM 0 HA ASN A 2 1.647 -4.822 4.432 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.653 -6.996 4.920 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.785 -6.250 5.588 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.095 -6.157 1.475 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.230 -6.202 2.643 1.00 0.00 H new ATOM 34 N TYR A 3 0.451 -2.492 4.704 1.00 0.00 N ATOM 35 CA TYR A 3 -0.308 -1.280 4.450 1.00 0.00 C ATOM 36 C TYR A 3 -0.487 -1.050 2.948 1.00 0.00 C ATOM 37 O TYR A 3 -0.440 0.087 2.480 1.00 0.00 O ATOM 38 CB TYR A 3 0.519 -0.134 5.034 1.00 0.00 C ATOM 39 CG TYR A 3 1.081 -0.420 6.428 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.251 -0.374 7.530 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.418 -0.724 6.584 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.780 -0.643 8.842 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.947 -0.993 7.896 1.00 0.00 C ATOM 44 CZ TYR A 3 2.102 -0.939 8.960 1.00 0.00 C ATOM 45 OH TYR A 3 2.602 -1.193 10.200 1.00 0.00 O ATOM 0 H TYR A 3 1.459 -2.356 4.780 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.300 -1.348 4.896 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.346 0.085 4.358 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.101 0.761 5.080 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.795 -0.136 7.408 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.068 -0.760 5.722 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.141 -0.610 9.712 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.991 -1.232 8.032 1.00 0.00 H new ATOM 0 HH TYR A 3 3.560 -1.390 10.132 1.00 0.00 H new ATOM 55 N TRP A 4 -0.687 -2.148 2.233 1.00 0.00 N ATOM 56 CA TRP A 4 -0.872 -2.080 0.794 1.00 0.00 C ATOM 57 C TRP A 4 -1.905 -0.990 0.501 1.00 0.00 C ATOM 58 O TRP A 4 -1.546 0.123 0.118 1.00 0.00 O ATOM 59 CB TRP A 4 -1.268 -3.445 0.227 1.00 0.00 C ATOM 60 CG TRP A 4 -0.591 -3.787 -1.102 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.183 -2.999 -1.860 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.661 -5.047 -1.803 1.00 0.00 C ATOM 63 NE1 TRP A 4 0.616 -3.656 -2.994 1.00 0.00 N ATOM 64 CE2 TRP A 4 0.087 -4.941 -2.958 1.00 0.00 C ATOM 65 CE3 TRP A 4 -1.333 -6.237 -1.472 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.233 -5.988 -3.875 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -1.176 -7.274 -2.399 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.427 -7.183 -3.566 1.00 0.00 C ATOM 0 H TRP A 4 -0.725 -3.089 2.624 1.00 0.00 H new ATOM 0 HA TRP A 4 0.062 -1.818 0.297 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.022 -4.216 0.957 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.349 -3.470 0.089 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.436 -1.978 -1.615 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.214 -3.270 -3.724 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.923 -6.343 -0.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.823 -5.880 -4.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.672 -8.211 -2.193 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.354 -8.030 -4.232 1.00 0.00 H new ATOM 79 N LEU A 5 -3.166 -1.347 0.692 1.00 0.00 N ATOM 80 CA LEU A 5 -4.253 -0.412 0.453 1.00 0.00 C ATOM 81 C LEU A 5 -4.288 -0.046 -1.032 1.00 0.00 C ATOM 82 O LEU A 5 -5.024 0.853 -1.436 1.00 0.00 O ATOM 83 CB LEU A 5 -4.134 0.797 1.382 1.00 0.00 C ATOM 84 CG LEU A 5 -4.964 2.023 0.997 1.00 0.00 C ATOM 85 CD1 LEU A 5 -4.269 2.835 -0.098 1.00 0.00 C ATOM 86 CD2 LEU A 5 -6.385 1.620 0.597 1.00 0.00 C ATOM 0 H LEU A 5 -3.460 -2.271 1.010 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.211 -0.874 0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.423 0.488 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.086 1.093 1.429 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.046 2.667 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.881 3.701 -0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.296 3.171 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.135 2.213 -0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.954 2.510 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.345 0.944 -0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.870 1.119 1.434 1.00 0.00 H new ATOM 98 N ALA A 6 -3.483 -0.761 -1.804 1.00 0.00 N ATOM 99 CA ALA A 6 -3.412 -0.522 -3.236 1.00 0.00 C ATOM 100 C ALA A 6 -4.816 -0.233 -3.770 1.00 0.00 C ATOM 101 O ALA A 6 -5.641 -1.139 -3.882 1.00 0.00 O ATOM 102 CB ALA A 6 -2.764 -1.726 -3.923 1.00 0.00 C ATOM 0 H ALA A 6 -2.874 -1.506 -1.465 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.792 0.348 -3.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.711 -1.547 -4.997 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.758 -1.872 -3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.361 -2.618 -3.733 1.00 0.00 H new ATOM 108 N HIS A 7 -5.045 1.034 -4.085 1.00 0.00 N ATOM 109 CA HIS A 7 -6.335 1.454 -4.605 1.00 0.00 C ATOM 110 C HIS A 7 -6.167 2.738 -5.420 1.00 0.00 C ATOM 111 O HIS A 7 -6.440 2.756 -6.619 1.00 0.00 O ATOM 112 CB HIS A 7 -7.356 1.600 -3.474 1.00 0.00 C ATOM 113 CG HIS A 7 -7.843 3.013 -3.264 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.961 3.523 -3.901 1.00 0.00 N ATOM 115 CD2 HIS A 7 -7.353 4.018 -2.483 1.00 0.00 C ATOM 116 CE1 HIS A 7 -9.127 4.779 -3.513 1.00 0.00 C ATOM 117 NE2 HIS A 7 -8.129 5.084 -2.635 1.00 0.00 N ATOM 0 H HIS A 7 -4.359 1.783 -3.990 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.727 0.688 -5.274 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.212 0.960 -3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.910 1.239 -2.547 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -9.556 3.018 -4.558 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.481 3.957 -1.848 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.914 5.444 -3.835 1.00 0.00 H new ATOM 126 N ALA A 8 -5.717 3.780 -4.736 1.00 0.00 N ATOM 127 CA ALA A 8 -5.509 5.065 -5.382 1.00 0.00 C ATOM 128 C ALA A 8 -4.943 6.057 -4.364 1.00 0.00 C ATOM 129 O ALA A 8 -3.768 5.983 -4.008 1.00 0.00 O ATOM 130 CB ALA A 8 -6.825 5.547 -5.996 1.00 0.00 C ATOM 0 H ALA A 8 -5.491 3.761 -3.742 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.785 4.975 -6.192 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.669 6.511 -6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.170 4.822 -6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.575 5.652 -5.212 1.00 0.00 H new ATOM 136 N LYS A 9 -5.805 6.961 -3.924 1.00 0.00 N ATOM 137 CA LYS A 9 -5.406 7.966 -2.953 1.00 0.00 C ATOM 138 C LYS A 9 -3.956 8.377 -3.219 1.00 0.00 C ATOM 139 O LYS A 9 -3.133 8.387 -2.305 1.00 0.00 O ATOM 140 CB LYS A 9 -5.652 7.464 -1.529 1.00 0.00 C ATOM 141 CG LYS A 9 -5.324 8.548 -0.501 1.00 0.00 C ATOM 142 CD LYS A 9 -6.589 9.294 -0.068 1.00 0.00 C ATOM 143 CE LYS A 9 -6.721 10.625 -0.810 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.484 11.598 0.003 1.00 0.00 N ATOM 0 H LYS A 9 -6.779 7.019 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.017 8.862 -3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.693 7.159 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.041 6.582 -1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.848 8.097 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.609 9.253 -0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.465 8.676 -0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.560 9.474 1.007 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.731 11.024 -1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.222 10.468 -1.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.564 12.496 -0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.435 11.222 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.990 11.761 0.903 1.00 0.00 H new ATOM 158 N ALA A 10 -3.688 8.706 -4.474 1.00 0.00 N ATOM 159 CA ALA A 10 -2.352 9.117 -4.871 1.00 0.00 C ATOM 160 C ALA A 10 -1.499 7.874 -5.136 1.00 0.00 C ATOM 161 O ALA A 10 -0.444 7.700 -4.528 1.00 0.00 O ATOM 162 CB ALA A 10 -1.752 10.016 -3.789 1.00 0.00 C ATOM 0 H ALA A 10 -4.373 8.696 -5.229 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.386 9.696 -5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.750 10.324 -4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.379 10.898 -3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.698 9.467 -2.849 1.00 0.00 H new ATOM 168 N GLY A 11 -1.988 7.043 -6.045 1.00 0.00 N ATOM 169 CA GLY A 11 -1.283 5.822 -6.398 1.00 0.00 C ATOM 170 C GLY A 11 -0.727 5.130 -5.152 1.00 0.00 C ATOM 171 O GLY A 11 0.430 4.714 -5.134 1.00 0.00 O ATOM 0 H GLY A 11 -2.863 7.191 -6.547 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.959 5.146 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.468 6.054 -7.084 1.00 0.00 H new ATOM 175 N TYR A 12 -1.577 5.029 -4.141 1.00 0.00 N ATOM 176 CA TYR A 12 -1.185 4.395 -2.894 1.00 0.00 C ATOM 177 C TYR A 12 -1.057 2.880 -3.065 1.00 0.00 C ATOM 178 O TYR A 12 -1.709 2.115 -2.357 1.00 0.00 O ATOM 179 CB TYR A 12 -2.308 4.691 -1.899 1.00 0.00 C ATOM 180 CG TYR A 12 -1.872 4.636 -0.433 1.00 0.00 C ATOM 181 CD1 TYR A 12 -0.946 3.698 -0.023 1.00 0.00 C ATOM 182 CD2 TYR A 12 -2.404 5.524 0.479 1.00 0.00 C ATOM 183 CE1 TYR A 12 -0.536 3.646 1.356 1.00 0.00 C ATOM 184 CE2 TYR A 12 -1.994 5.472 1.858 1.00 0.00 C ATOM 185 CZ TYR A 12 -1.080 4.536 2.229 1.00 0.00 C ATOM 186 OH TYR A 12 -0.692 4.487 3.531 1.00 0.00 O ATOM 0 H TYR A 12 -2.536 5.376 -4.160 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.219 4.773 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.714 5.680 -2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.115 3.975 -2.054 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.529 3.003 -0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.128 6.258 0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.187 2.917 1.690 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.403 6.161 2.582 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.161 5.182 4.039 1.00 0.00 H new ATOM 196 N ILE A 13 -0.214 2.493 -4.011 1.00 0.00 N ATOM 197 CA ILE A 13 0.007 1.083 -4.284 1.00 0.00 C ATOM 198 C ILE A 13 1.500 0.771 -4.155 1.00 0.00 C ATOM 199 O ILE A 13 2.275 1.040 -5.071 1.00 0.00 O ATOM 200 CB ILE A 13 -0.585 0.701 -5.642 1.00 0.00 C ATOM 201 CG1 ILE A 13 0.180 -0.467 -6.266 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.642 1.913 -6.575 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.272 -1.644 -5.293 1.00 0.00 C ATOM 0 H ILE A 13 0.324 3.131 -4.598 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.513 0.467 -3.550 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.610 0.366 -5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.319 -0.785 -7.181 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.182 -0.142 -6.545 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.067 1.615 -7.534 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.265 2.688 -6.128 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.365 2.301 -6.729 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.821 -2.461 -5.761 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.793 -1.329 -4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.732 -1.982 -5.035 1.00 0.00 H new ATOM 215 N VAL A 14 1.857 0.207 -3.010 1.00 0.00 N ATOM 216 CA VAL A 14 3.242 -0.144 -2.750 1.00 0.00 C ATOM 217 C VAL A 14 3.428 -1.650 -2.948 1.00 0.00 C ATOM 218 O VAL A 14 2.617 -2.297 -3.610 1.00 0.00 O ATOM 219 CB VAL A 14 3.648 0.329 -1.352 1.00 0.00 C ATOM 220 CG1 VAL A 14 3.376 -0.754 -0.306 1.00 0.00 C ATOM 221 CG2 VAL A 14 5.115 0.762 -1.325 1.00 0.00 C ATOM 0 H VAL A 14 1.211 -0.015 -2.253 1.00 0.00 H new ATOM 0 HA VAL A 14 3.903 0.361 -3.455 1.00 0.00 H new ATOM 0 HB VAL A 14 3.038 1.197 -1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.673 -0.392 0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.313 -0.994 -0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.948 -1.649 -0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.378 1.094 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.748 -0.079 -1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.266 1.581 -2.028 1.00 0.00 H new ATOM 231 N HIS A 15 4.500 -2.164 -2.364 1.00 0.00 N ATOM 232 CA HIS A 15 4.802 -3.581 -2.469 1.00 0.00 C ATOM 233 C HIS A 15 5.849 -3.962 -1.420 1.00 0.00 C ATOM 234 O HIS A 15 6.911 -4.482 -1.758 1.00 0.00 O ATOM 235 CB HIS A 15 5.231 -3.942 -3.892 1.00 0.00 C ATOM 236 CG HIS A 15 4.096 -3.967 -4.888 1.00 0.00 C ATOM 237 ND1 HIS A 15 4.178 -3.368 -6.133 1.00 0.00 N ATOM 238 CD2 HIS A 15 2.854 -4.524 -4.810 1.00 0.00 C ATOM 239 CE1 HIS A 15 3.031 -3.562 -6.767 1.00 0.00 C ATOM 240 NE2 HIS A 15 2.212 -4.279 -5.945 1.00 0.00 N ATOM 0 H HIS A 15 5.170 -1.624 -1.816 1.00 0.00 H new ATOM 0 HA HIS A 15 3.904 -4.163 -2.264 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.980 -3.225 -4.228 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.711 -4.921 -3.879 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.985 -2.863 -6.500 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.460 -5.072 -3.967 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.787 -3.214 -7.760 1.00 0.00 H new ATOM 249 N TRP A 16 5.513 -3.687 -0.168 1.00 0.00 N ATOM 250 CA TRP A 16 6.411 -3.994 0.933 1.00 0.00 C ATOM 251 C TRP A 16 6.395 -5.508 1.147 1.00 0.00 C ATOM 252 O TRP A 16 6.009 -6.262 0.255 1.00 0.00 O ATOM 253 CB TRP A 16 6.027 -3.208 2.188 1.00 0.00 C ATOM 254 CG TRP A 16 5.891 -1.701 1.962 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.839 -0.917 2.236 1.00 0.00 C ATOM 256 CD2 TRP A 16 6.890 -0.822 1.402 1.00 0.00 C ATOM 257 NE1 TRP A 16 5.085 0.397 1.894 1.00 0.00 N ATOM 258 CE2 TRP A 16 6.372 0.456 1.371 1.00 0.00 C ATOM 259 CE3 TRP A 16 8.187 -1.099 0.937 1.00 0.00 C ATOM 260 CZ2 TRP A 16 7.083 1.560 0.883 1.00 0.00 C ATOM 261 CZ3 TRP A 16 8.885 0.014 0.453 1.00 0.00 C ATOM 262 CH2 TRP A 16 8.378 1.308 0.415 1.00 0.00 C ATOM 0 H TRP A 16 4.631 -3.255 0.109 1.00 0.00 H new ATOM 0 HA TRP A 16 7.430 -3.687 0.698 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.082 -3.594 2.571 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.779 -3.383 2.958 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.915 -1.269 2.670 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.441 1.181 2.004 1.00 0.00 H new ATOM 0 HE3 TRP A 16 8.612 -2.092 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.655 2.552 0.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.887 -0.144 0.083 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.981 2.115 0.026 1.00 0.00 H new ATOM 273 N THR A 17 6.821 -5.910 2.336 1.00 0.00 N ATOM 274 CA THR A 17 6.861 -7.322 2.679 1.00 0.00 C ATOM 275 C THR A 17 6.489 -7.524 4.149 1.00 0.00 C ATOM 276 O THR A 17 7.327 -7.353 5.034 1.00 0.00 O ATOM 277 CB THR A 17 8.250 -7.855 2.324 1.00 0.00 C ATOM 278 OG1 THR A 17 9.135 -6.812 2.724 1.00 0.00 O ATOM 279 CG2 THR A 17 8.466 -7.968 0.814 1.00 0.00 C ATOM 0 H THR A 17 7.141 -5.283 3.074 1.00 0.00 H new ATOM 0 HA THR A 17 6.125 -7.889 2.110 1.00 0.00 H new ATOM 0 HB THR A 17 8.392 -8.833 2.785 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.948 -6.562 3.653 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.467 -8.351 0.617 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.727 -8.649 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.357 -6.985 0.356 1.00 0.00 H new ATOM 287 N ALA A 18 5.233 -7.885 4.365 1.00 0.00 N ATOM 288 CA ALA A 18 4.740 -8.113 5.713 1.00 0.00 C ATOM 289 C ALA A 18 5.642 -9.130 6.415 1.00 0.00 C ATOM 290 O ALA A 18 5.552 -10.329 6.155 1.00 0.00 O ATOM 291 CB ALA A 18 3.282 -8.570 5.653 1.00 0.00 C ATOM 0 H ALA A 18 4.541 -8.025 3.629 1.00 0.00 H new ATOM 0 HA ALA A 18 4.768 -7.191 6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.912 -8.741 6.664 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.679 -7.800 5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.214 -9.495 5.081 1.00 0.00 H new