USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR N :NH3+ 134:sc= 0.0975 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 32:sc= 0.395 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl 176:sc= 0 (180deg=-0.0316) USER MOD Single : A 11 MET CE :methyl 165:sc=-0.00237 (180deg=-0.203) USER MOD Single : A 12 ASN : amide:sc= -1.11! K(o=-1.1!,f=-0.32) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00465 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.661 K(o=0.66,f=-0.054) USER MOD Single : A 29 GLN : amide:sc= 0.227 X(o=0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.265 15.609 11.410 1.00 0.00 N ATOM 2 CA THR A 1 -3.956 16.243 11.647 1.00 0.00 C ATOM 3 C THR A 1 -3.069 15.933 10.437 1.00 0.00 C ATOM 4 O THR A 1 -3.614 15.622 9.378 1.00 0.00 O ATOM 5 CB THR A 1 -3.358 15.844 13.015 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.133 16.518 13.222 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.131 14.336 13.172 1.00 0.00 C ATOM 0 H1 THR A 1 -5.569 15.109 12.270 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.965 16.339 11.168 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.186 14.931 10.625 1.00 0.00 H new ATOM 0 HA THR A 1 -4.050 17.326 11.727 1.00 0.00 H new ATOM 0 HB THR A 1 -4.096 16.136 13.763 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.164 17.395 12.785 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.710 14.132 14.156 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.081 13.812 13.068 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.440 13.990 12.403 1.00 0.00 H new ATOM 14 N GLY A 2 -1.748 16.007 10.586 1.00 0.00 N ATOM 15 CA GLY A 2 -0.789 15.621 9.565 1.00 0.00 C ATOM 16 C GLY A 2 -0.728 16.633 8.424 1.00 0.00 C ATOM 17 O GLY A 2 0.173 17.468 8.385 1.00 0.00 O ATOM 0 H GLY A 2 -1.309 16.346 11.442 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.199 15.522 10.015 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.057 14.642 9.167 1.00 0.00 H new ATOM 20 N HIS A 3 -1.688 16.572 7.490 1.00 0.00 N ATOM 21 CA HIS A 3 -1.572 17.294 6.221 1.00 0.00 C ATOM 22 C HIS A 3 -0.227 16.887 5.586 1.00 0.00 C ATOM 23 O HIS A 3 0.140 15.722 5.704 1.00 0.00 O ATOM 24 CB HIS A 3 -1.807 18.803 6.456 1.00 0.00 C ATOM 25 CG HIS A 3 -3.150 19.293 5.967 1.00 0.00 C ATOM 26 ND1 HIS A 3 -3.363 20.278 5.017 1.00 0.00 N ATOM 27 CD2 HIS A 3 -4.370 18.852 6.401 1.00 0.00 C ATOM 28 CE1 HIS A 3 -4.693 20.428 4.876 1.00 0.00 C ATOM 29 NE2 HIS A 3 -5.323 19.572 5.705 1.00 0.00 N ATOM 0 H HIS A 3 -2.548 16.033 7.591 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.340 17.031 5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.720 19.013 7.522 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.020 19.366 5.954 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.553 18.089 7.143 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.178 21.123 4.206 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.333 19.472 5.802 1.00 0.00 H new ATOM 37 N ARG A 4 0.488 17.793 4.905 1.00 0.00 N ATOM 38 CA ARG A 4 1.874 17.627 4.481 1.00 0.00 C ATOM 39 C ARG A 4 2.208 16.208 4.004 1.00 0.00 C ATOM 40 O ARG A 4 2.944 15.474 4.657 1.00 0.00 O ATOM 41 CB ARG A 4 2.818 18.074 5.596 1.00 0.00 C ATOM 42 CG ARG A 4 2.431 19.440 6.180 1.00 0.00 C ATOM 43 CD ARG A 4 3.591 20.016 6.987 1.00 0.00 C ATOM 44 NE ARG A 4 3.174 21.138 7.849 1.00 0.00 N ATOM 45 CZ ARG A 4 2.932 22.400 7.456 1.00 0.00 C ATOM 46 NH1 ARG A 4 3.060 22.737 6.168 1.00 0.00 N ATOM 47 NH2 ARG A 4 2.556 23.318 8.354 1.00 0.00 N ATOM 0 H ARG A 4 0.097 18.693 4.627 1.00 0.00 H new ATOM 0 HA ARG A 4 2.015 18.265 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.815 17.328 6.391 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.836 18.123 5.209 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.163 20.125 5.375 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.552 19.336 6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.027 19.230 7.604 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.371 20.355 6.305 1.00 0.00 H new ATOM 0 HE ARG A 4 3.058 20.936 8.842 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.342 22.036 5.483 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.876 23.695 5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.453 23.059 9.335 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.372 24.276 8.057 1.00 0.00 H new ATOM 58 N MET A 5 1.627 15.852 2.861 1.00 0.00 N ATOM 59 CA MET A 5 1.716 14.558 2.190 1.00 0.00 C ATOM 60 C MET A 5 0.629 13.562 2.603 1.00 0.00 C ATOM 61 O MET A 5 0.495 12.520 1.971 1.00 0.00 O ATOM 62 CB MET A 5 3.162 14.074 1.995 1.00 0.00 C ATOM 63 CG MET A 5 3.291 12.805 1.142 1.00 0.00 C ATOM 64 SD MET A 5 4.943 12.501 0.461 1.00 0.00 S ATOM 65 CE MET A 5 5.933 12.453 1.972 1.00 0.00 C ATOM 0 H MET A 5 1.040 16.506 2.343 1.00 0.00 H new ATOM 0 HA MET A 5 1.423 14.695 1.149 1.00 0.00 H new ATOM 0 HB2 MET A 5 3.741 14.872 1.529 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.606 13.888 2.973 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.002 11.947 1.749 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.581 12.866 0.317 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.964 12.203 1.723 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.903 13.428 2.458 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.529 11.699 2.648 1.00 0.00 H new ATOM 73 N ALA A 6 -0.258 13.937 3.538 1.00 0.00 N ATOM 74 CA ALA A 6 -1.522 13.237 3.786 1.00 0.00 C ATOM 75 C ALA A 6 -2.192 12.823 2.480 1.00 0.00 C ATOM 76 O ALA A 6 -2.635 11.683 2.321 1.00 0.00 O ATOM 77 CB ALA A 6 -2.516 14.180 4.467 1.00 0.00 C ATOM 0 H ALA A 6 -0.114 14.742 4.147 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.282 12.368 4.399 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.453 13.653 4.648 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.102 14.521 5.416 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.702 15.039 3.823 1.00 0.00 H new ATOM 83 N TRP A 7 -2.275 13.811 1.581 1.00 0.00 N ATOM 84 CA TRP A 7 -2.864 13.716 0.258 1.00 0.00 C ATOM 85 C TRP A 7 -2.411 12.470 -0.506 1.00 0.00 C ATOM 86 O TRP A 7 -3.187 11.942 -1.296 1.00 0.00 O ATOM 87 CB TRP A 7 -2.653 15.024 -0.520 1.00 0.00 C ATOM 88 CG TRP A 7 -1.348 15.750 -0.356 1.00 0.00 C ATOM 89 CD1 TRP A 7 -1.143 16.814 0.454 1.00 0.00 C ATOM 90 CD2 TRP A 7 -0.057 15.469 -0.978 1.00 0.00 C ATOM 91 NE1 TRP A 7 0.167 17.233 0.350 1.00 0.00 N ATOM 92 CE2 TRP A 7 0.896 16.410 -0.482 1.00 0.00 C ATOM 93 CE3 TRP A 7 0.425 14.475 -1.857 1.00 0.00 C ATOM 94 CZ2 TRP A 7 2.266 16.315 -0.770 1.00 0.00 C ATOM 95 CZ3 TRP A 7 1.793 14.388 -2.175 1.00 0.00 C ATOM 96 CH2 TRP A 7 2.716 15.281 -1.604 1.00 0.00 C ATOM 0 H TRP A 7 -1.911 14.744 1.776 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.939 13.585 0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.780 14.804 -1.580 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.452 15.710 -0.239 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.892 17.267 1.087 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.548 18.049 0.828 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.267 13.770 -2.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.964 17.028 -0.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.136 13.629 -2.863 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.771 15.171 -1.807 1.00 0.00 H new ATOM 104 N ASP A 8 -1.193 11.983 -0.246 1.00 0.00 N ATOM 105 CA ASP A 8 -0.751 10.674 -0.709 1.00 0.00 C ATOM 106 C ASP A 8 -0.007 9.939 0.407 1.00 0.00 C ATOM 107 O ASP A 8 1.157 9.569 0.271 1.00 0.00 O ATOM 108 CB ASP A 8 0.065 10.799 -2.000 1.00 0.00 C ATOM 109 CG ASP A 8 0.410 9.436 -2.591 1.00 0.00 C ATOM 110 OD1 ASP A 8 -0.339 8.474 -2.304 1.00 0.00 O ATOM 111 OD2 ASP A 8 1.399 9.391 -3.354 1.00 0.00 O ATOM 0 H ASP A 8 -0.490 12.489 0.292 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.621 10.067 -0.958 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.499 11.379 -2.731 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.984 11.349 -1.797 1.00 0.00 H new ATOM 115 N MET A 9 -0.704 9.742 1.532 1.00 0.00 N ATOM 116 CA MET A 9 -0.235 8.913 2.634 1.00 0.00 C ATOM 117 C MET A 9 -1.395 8.546 3.563 1.00 0.00 C ATOM 118 O MET A 9 -1.606 7.373 3.863 1.00 0.00 O ATOM 119 CB MET A 9 0.903 9.607 3.389 1.00 0.00 C ATOM 120 CG MET A 9 1.629 8.600 4.294 1.00 0.00 C ATOM 121 SD MET A 9 0.965 8.346 5.961 1.00 0.00 S ATOM 122 CE MET A 9 1.520 9.860 6.770 1.00 0.00 C ATOM 0 H MET A 9 -1.619 10.161 1.699 1.00 0.00 H new ATOM 0 HA MET A 9 0.165 7.984 2.227 1.00 0.00 H new ATOM 0 HB2 MET A 9 1.607 10.044 2.680 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.505 10.426 3.989 1.00 0.00 H new ATOM 0 HG2 MET A 9 1.639 7.636 3.785 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.666 8.920 4.390 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.191 9.859 7.809 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.608 9.914 6.734 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.097 10.723 6.256 1.00 0.00 H new ATOM 130 N MET A 10 -2.141 9.553 4.025 1.00 0.00 N ATOM 131 CA MET A 10 -3.237 9.380 4.970 1.00 0.00 C ATOM 132 C MET A 10 -4.559 9.097 4.255 1.00 0.00 C ATOM 133 O MET A 10 -5.444 8.485 4.852 1.00 0.00 O ATOM 134 CB MET A 10 -3.368 10.609 5.879 1.00 0.00 C ATOM 135 CG MET A 10 -2.216 10.698 6.885 1.00 0.00 C ATOM 136 SD MET A 10 -2.368 12.049 8.084 1.00 0.00 S ATOM 137 CE MET A 10 -0.993 11.656 9.186 1.00 0.00 C ATOM 0 H MET A 10 -1.995 10.523 3.747 1.00 0.00 H new ATOM 0 HA MET A 10 -3.004 8.513 5.588 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.388 11.512 5.269 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.316 10.565 6.415 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.149 9.754 7.426 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.281 10.818 6.338 1.00 0.00 H new ATOM 0 HE1 MET A 10 -0.945 12.395 9.985 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.143 10.666 9.616 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.060 11.669 8.623 1.00 0.00 H new ATOM 145 N MET A 11 -4.733 9.556 3.008 1.00 0.00 N ATOM 146 CA MET A 11 -5.950 9.269 2.268 1.00 0.00 C ATOM 147 C MET A 11 -6.211 7.759 2.202 1.00 0.00 C ATOM 148 O MET A 11 -5.428 7.016 1.616 1.00 0.00 O ATOM 149 CB MET A 11 -5.866 9.828 0.844 1.00 0.00 C ATOM 150 CG MET A 11 -5.977 11.354 0.771 1.00 0.00 C ATOM 151 SD MET A 11 -6.435 12.030 -0.849 1.00 0.00 S ATOM 152 CE MET A 11 -8.152 11.480 -0.992 1.00 0.00 C ATOM 0 H MET A 11 -4.050 10.120 2.503 1.00 0.00 H new ATOM 0 HA MET A 11 -6.773 9.750 2.796 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.920 9.520 0.398 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.661 9.386 0.243 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.715 11.682 1.503 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.020 11.785 1.067 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.645 12.032 -1.792 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.175 10.414 -1.219 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.672 11.662 -0.052 1.00 0.00 H new ATOM 160 N ASN A 12 -7.341 7.311 2.753 1.00 0.00 N ATOM 161 CA ASN A 12 -7.821 5.954 2.545 1.00 0.00 C ATOM 162 C ASN A 12 -8.658 5.944 1.274 1.00 0.00 C ATOM 163 O ASN A 12 -9.880 6.065 1.324 1.00 0.00 O ATOM 164 CB ASN A 12 -8.659 5.484 3.729 1.00 0.00 C ATOM 165 CG ASN A 12 -9.044 4.003 3.623 1.00 0.00 C ATOM 166 OD1 ASN A 12 -8.711 3.223 4.508 1.00 0.00 O ATOM 167 ND2 ASN A 12 -9.725 3.566 2.561 1.00 0.00 N ATOM 0 H ASN A 12 -7.942 7.878 3.351 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.974 5.274 2.452 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.102 5.646 4.652 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.564 6.088 3.792 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.971 2.579 2.483 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.000 4.219 1.827 1.00 0.00 H new ATOM 173 N TRP A 13 -8.007 5.749 0.138 1.00 0.00 N ATOM 174 CA TRP A 13 -8.682 5.490 -1.125 1.00 0.00 C ATOM 175 C TRP A 13 -9.203 4.048 -1.069 1.00 0.00 C ATOM 176 O TRP A 13 -10.241 3.773 -0.475 1.00 0.00 O ATOM 177 CB TRP A 13 -7.729 5.792 -2.302 1.00 0.00 C ATOM 178 CG TRP A 13 -6.257 5.657 -2.017 1.00 0.00 C ATOM 179 CD1 TRP A 13 -5.549 6.553 -1.295 1.00 0.00 C ATOM 180 CD2 TRP A 13 -5.338 4.551 -2.283 1.00 0.00 C ATOM 181 NE1 TRP A 13 -4.282 6.068 -1.058 1.00 0.00 N ATOM 182 CE2 TRP A 13 -4.103 4.825 -1.624 1.00 0.00 C ATOM 183 CE3 TRP A 13 -5.437 3.315 -2.957 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -3.034 3.918 -1.617 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -4.376 2.391 -2.942 1.00 0.00 C ATOM 186 CH2 TRP A 13 -3.171 2.694 -2.287 1.00 0.00 C ATOM 0 H TRP A 13 -6.990 5.766 0.065 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.538 6.144 -1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.981 5.125 -3.127 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.920 6.809 -2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.921 7.508 -0.954 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.566 6.567 -0.530 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.343 3.074 -3.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.116 4.159 -1.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.489 1.439 -3.439 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.354 1.988 -2.299 1.00 0.00 H new ATOM 194 N SER A 14 -8.431 3.119 -1.626 1.00 0.00 N ATOM 195 CA SER A 14 -8.618 1.682 -1.508 1.00 0.00 C ATOM 196 C SER A 14 -7.243 1.007 -1.392 1.00 0.00 C ATOM 197 O SER A 14 -6.830 0.295 -2.305 1.00 0.00 O ATOM 198 CB SER A 14 -9.445 1.167 -2.692 1.00 0.00 C ATOM 199 OG SER A 14 -9.973 -0.113 -2.408 1.00 0.00 O ATOM 0 H SER A 14 -7.622 3.362 -2.197 1.00 0.00 H new ATOM 0 HA SER A 14 -9.179 1.435 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.257 1.862 -2.906 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.822 1.120 -3.585 1.00 0.00 H new ATOM 0 HG SER A 14 -10.499 -0.427 -3.173 1.00 0.00 H new ATOM 204 N PRO A 15 -6.510 1.237 -0.287 1.00 0.00 N ATOM 205 CA PRO A 15 -5.225 0.615 0.038 1.00 0.00 C ATOM 206 C PRO A 15 -5.358 -0.880 0.369 1.00 0.00 C ATOM 207 O PRO A 15 -4.807 -1.351 1.364 1.00 0.00 O ATOM 208 CB PRO A 15 -4.668 1.448 1.208 1.00 0.00 C ATOM 209 CG PRO A 15 -5.893 2.089 1.846 1.00 0.00 C ATOM 210 CD PRO A 15 -6.791 2.312 0.642 1.00 0.00 C ATOM 0 HA PRO A 15 -4.544 0.623 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.133 0.821 1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.964 2.203 0.857 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.357 1.437 2.586 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.649 3.023 2.352 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.841 2.307 0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.593 3.281 0.185 1.00 0.00 H new ATOM 215 N THR A 16 -6.052 -1.622 -0.499 1.00 0.00 N ATOM 216 CA THR A 16 -6.428 -3.024 -0.358 1.00 0.00 C ATOM 217 C THR A 16 -5.308 -3.880 0.222 1.00 0.00 C ATOM 218 O THR A 16 -5.494 -4.503 1.263 1.00 0.00 O ATOM 219 CB THR A 16 -6.877 -3.572 -1.717 1.00 0.00 C ATOM 220 OG1 THR A 16 -5.948 -3.175 -2.710 1.00 0.00 O ATOM 221 CG2 THR A 16 -8.266 -3.037 -2.067 1.00 0.00 C ATOM 0 H THR A 16 -6.387 -1.228 -1.378 1.00 0.00 H new ATOM 0 HA THR A 16 -7.253 -3.074 0.353 1.00 0.00 H new ATOM 0 HB THR A 16 -6.921 -4.660 -1.669 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.230 -3.525 -3.581 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.575 -3.433 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.979 -3.348 -1.303 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.236 -1.948 -2.113 1.00 0.00 H new ATOM 229 N ALA A 17 -4.150 -3.921 -0.445 1.00 0.00 N ATOM 230 CA ALA A 17 -2.992 -4.581 0.139 1.00 0.00 C ATOM 231 C ALA A 17 -2.243 -3.670 1.088 1.00 0.00 C ATOM 232 O ALA A 17 -1.634 -4.172 2.014 1.00 0.00 O ATOM 233 CB ALA A 17 -1.986 -5.076 -0.887 1.00 0.00 C ATOM 0 H ALA A 17 -3.996 -3.514 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.415 -5.436 0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.151 -5.556 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.467 -5.794 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.617 -4.233 -1.471 1.00 0.00 H new ATOM 239 N ALA A 18 -2.189 -2.359 0.869 1.00 0.00 N ATOM 240 CA ALA A 18 -1.282 -1.519 1.644 1.00 0.00 C ATOM 241 C ALA A 18 -1.541 -1.611 3.158 1.00 0.00 C ATOM 242 O ALA A 18 -0.595 -1.645 3.938 1.00 0.00 O ATOM 243 CB ALA A 18 -1.285 -0.092 1.105 1.00 0.00 C ATOM 0 H ALA A 18 -2.750 -1.864 0.176 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.270 -1.902 1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.603 0.521 1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.962 -0.096 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.292 0.320 1.171 1.00 0.00 H new ATOM 249 N LEU A 19 -2.802 -1.740 3.582 1.00 0.00 N ATOM 250 CA LEU A 19 -3.203 -2.019 4.956 1.00 0.00 C ATOM 251 C LEU A 19 -2.711 -3.383 5.445 1.00 0.00 C ATOM 252 O LEU A 19 -2.598 -3.622 6.645 1.00 0.00 O ATOM 253 CB LEU A 19 -4.729 -1.929 5.016 1.00 0.00 C ATOM 254 CG LEU A 19 -5.448 -2.976 4.145 1.00 0.00 C ATOM 255 CD1 LEU A 19 -5.788 -4.247 4.917 1.00 0.00 C ATOM 256 CD2 LEU A 19 -6.760 -2.407 3.607 1.00 0.00 C ATOM 0 H LEU A 19 -3.598 -1.649 2.951 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.745 -1.287 5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.050 -2.048 6.051 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.038 -0.933 4.699 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.758 -3.222 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.293 -4.950 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.871 -4.699 5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.443 -4.001 5.753 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.258 -3.158 2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.407 -2.133 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.553 -1.524 3.003 1.00 0.00 H new ATOM 267 N VAL A 20 -2.466 -4.300 4.514 1.00 0.00 N ATOM 268 CA VAL A 20 -1.877 -5.608 4.764 1.00 0.00 C ATOM 269 C VAL A 20 -0.360 -5.465 4.852 1.00 0.00 C ATOM 270 O VAL A 20 0.261 -5.909 5.803 1.00 0.00 O ATOM 271 CB VAL A 20 -2.260 -6.635 3.695 1.00 0.00 C ATOM 272 CG1 VAL A 20 -1.876 -8.034 4.187 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.745 -6.600 3.327 1.00 0.00 C ATOM 0 H VAL A 20 -2.681 -4.145 3.529 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.272 -5.982 5.709 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.713 -6.379 2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.145 -8.772 3.431 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.802 -8.074 4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.407 -8.253 5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.949 -7.352 2.565 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.344 -6.809 4.213 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.001 -5.613 2.941 1.00 0.00 H new ATOM 283 N VAL A 21 0.270 -4.820 3.882 1.00 0.00 N ATOM 284 CA VAL A 21 1.692 -4.533 3.900 1.00 0.00 C ATOM 285 C VAL A 21 2.063 -3.828 5.205 1.00 0.00 C ATOM 286 O VAL A 21 3.064 -4.162 5.837 1.00 0.00 O ATOM 287 CB VAL A 21 2.033 -3.733 2.646 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.519 -3.375 2.614 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.655 -4.605 1.441 1.00 0.00 C ATOM 0 H VAL A 21 -0.203 -4.476 3.046 1.00 0.00 H new ATOM 0 HA VAL A 21 2.288 -5.446 3.878 1.00 0.00 H new ATOM 0 HB VAL A 21 1.483 -2.792 2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.737 -2.805 1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.768 -2.776 3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.114 -4.289 2.619 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.883 -4.070 0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.224 -5.534 1.471 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.589 -4.831 1.475 1.00 0.00 H new ATOM 299 N ALA A 22 1.193 -2.915 5.643 1.00 0.00 N ATOM 300 CA ALA A 22 1.276 -2.247 6.935 1.00 0.00 C ATOM 301 C ALA A 22 1.446 -3.219 8.111 1.00 0.00 C ATOM 302 O ALA A 22 2.085 -2.876 9.101 1.00 0.00 O ATOM 303 CB ALA A 22 0.037 -1.381 7.146 1.00 0.00 C ATOM 0 H ALA A 22 0.390 -2.615 5.090 1.00 0.00 H new ATOM 0 HA ALA A 22 2.172 -1.627 6.914 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.102 -0.883 8.113 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.023 -0.633 6.356 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.854 -2.008 7.120 1.00 0.00 H new ATOM 309 N GLN A 23 0.847 -4.408 8.036 1.00 0.00 N ATOM 310 CA GLN A 23 0.935 -5.436 9.075 1.00 0.00 C ATOM 311 C GLN A 23 2.048 -6.442 8.765 1.00 0.00 C ATOM 312 O GLN A 23 2.700 -6.933 9.682 1.00 0.00 O ATOM 313 CB GLN A 23 -0.435 -6.084 9.368 1.00 0.00 C ATOM 314 CG GLN A 23 -1.251 -6.391 8.114 1.00 0.00 C ATOM 315 CD GLN A 23 -2.697 -6.803 8.352 1.00 0.00 C ATOM 316 OE1 GLN A 23 -2.973 -7.851 8.922 1.00 0.00 O ATOM 317 NE2 GLN A 23 -3.631 -5.999 7.844 1.00 0.00 N ATOM 0 H GLN A 23 0.277 -4.689 7.238 1.00 0.00 H new ATOM 0 HA GLN A 23 1.221 -4.952 10.009 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.278 -7.008 9.924 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.011 -5.419 10.012 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.244 -5.509 7.474 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.751 -7.188 7.564 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.360 -5.134 7.376 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.617 -6.249 7.923 1.00 0.00 H new ATOM 324 N LEU A 24 2.283 -6.732 7.485 1.00 0.00 N ATOM 325 CA LEU A 24 3.287 -7.686 7.042 1.00 0.00 C ATOM 326 C LEU A 24 4.707 -7.163 7.233 1.00 0.00 C ATOM 327 O LEU A 24 5.521 -7.790 7.904 1.00 0.00 O ATOM 328 CB LEU A 24 3.110 -7.955 5.542 1.00 0.00 C ATOM 329 CG LEU A 24 1.867 -8.750 5.158 1.00 0.00 C ATOM 330 CD1 LEU A 24 1.789 -8.748 3.627 1.00 0.00 C ATOM 331 CD2 LEU A 24 1.883 -10.192 5.676 1.00 0.00 C ATOM 0 H LEU A 24 1.769 -6.300 6.717 1.00 0.00 H new ATOM 0 HA LEU A 24 3.150 -8.586 7.641 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.083 -6.998 5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.988 -8.491 5.181 1.00 0.00 H new ATOM 0 HG LEU A 24 0.997 -8.280 5.617 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.911 -9.308 3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.716 -7.722 3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.685 -9.213 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.969 -10.700 5.367 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.746 -10.716 5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.945 -10.187 6.764 1.00 0.00 H new ATOM 342 N LEU A 25 5.008 -6.051 6.558 1.00 0.00 N ATOM 343 CA LEU A 25 6.375 -5.614 6.294 1.00 0.00 C ATOM 344 C LEU A 25 6.424 -4.092 6.073 1.00 0.00 C ATOM 345 O LEU A 25 6.782 -3.607 5.002 1.00 0.00 O ATOM 346 CB LEU A 25 6.914 -6.431 5.091 1.00 0.00 C ATOM 347 CG LEU A 25 8.319 -7.025 5.299 1.00 0.00 C ATOM 348 CD1 LEU A 25 8.297 -8.150 6.344 1.00 0.00 C ATOM 349 CD2 LEU A 25 8.819 -7.613 3.973 1.00 0.00 C ATOM 0 H LEU A 25 4.300 -5.424 6.177 1.00 0.00 H new ATOM 0 HA LEU A 25 7.022 -5.803 7.151 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.218 -7.243 4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.932 -5.788 4.211 1.00 0.00 H new ATOM 0 HG LEU A 25 8.976 -6.228 5.647 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.303 -8.550 6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.942 -7.755 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.630 -8.944 6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.814 -8.035 4.114 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.136 -8.396 3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.862 -6.826 3.220 1.00 0.00 H new ATOM 360 N ARG A 26 6.087 -3.317 7.108 1.00 0.00 N ATOM 361 CA ARG A 26 6.162 -1.850 7.090 1.00 0.00 C ATOM 362 C ARG A 26 7.525 -1.323 7.551 1.00 0.00 C ATOM 363 O ARG A 26 7.640 -0.181 7.991 1.00 0.00 O ATOM 364 CB ARG A 26 5.035 -1.263 7.940 1.00 0.00 C ATOM 365 CG ARG A 26 5.151 -1.651 9.416 1.00 0.00 C ATOM 366 CD ARG A 26 4.071 -0.961 10.254 1.00 0.00 C ATOM 367 NE ARG A 26 3.692 -1.813 11.395 1.00 0.00 N ATOM 368 CZ ARG A 26 2.458 -1.911 11.918 1.00 0.00 C ATOM 369 NH1 ARG A 26 1.515 -1.020 11.591 1.00 0.00 N ATOM 370 NH2 ARG A 26 2.178 -2.896 12.778 1.00 0.00 N ATOM 0 H ARG A 26 5.750 -3.694 7.994 1.00 0.00 H new ATOM 0 HA ARG A 26 6.041 -1.528 6.056 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.045 -0.177 7.851 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.076 -1.605 7.552 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.060 -2.732 9.519 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.137 -1.377 9.791 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.438 -0.000 10.614 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.196 -0.757 9.637 1.00 0.00 H new ATOM 0 HE ARG A 26 4.427 -2.375 11.823 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.732 -0.263 10.943 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.580 -1.098 11.990 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.900 -3.569 13.035 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.243 -2.974 13.177 1.00 0.00 H new ATOM 381 N ILE A 27 8.540 -2.176 7.500 1.00 0.00 N ATOM 382 CA ILE A 27 9.894 -1.951 7.969 1.00 0.00 C ATOM 383 C ILE A 27 10.803 -2.632 6.935 1.00 0.00 C ATOM 384 O ILE A 27 10.311 -3.417 6.124 1.00 0.00 O ATOM 385 CB ILE A 27 10.092 -2.471 9.421 1.00 0.00 C ATOM 386 CG1 ILE A 27 8.856 -3.085 10.103 1.00 0.00 C ATOM 387 CG2 ILE A 27 10.467 -1.287 10.333 1.00 0.00 C ATOM 388 CD1 ILE A 27 8.333 -4.415 9.551 1.00 0.00 C ATOM 0 H ILE A 27 8.427 -3.108 7.101 1.00 0.00 H new ATOM 0 HA ILE A 27 10.138 -0.891 8.040 1.00 0.00 H new ATOM 0 HB ILE A 27 10.849 -3.247 9.310 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.089 -3.227 11.158 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.046 -2.357 10.051 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.608 -1.644 11.353 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.391 -0.832 9.977 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.668 -0.546 10.315 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.461 -4.730 10.125 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.053 -4.290 8.505 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.112 -5.173 9.630 1.00 0.00 H new ATOM 399 N PRO A 28 12.105 -2.314 6.888 1.00 0.00 N ATOM 400 CA PRO A 28 13.010 -2.821 5.870 1.00 0.00 C ATOM 401 C PRO A 28 13.501 -4.216 6.274 1.00 0.00 C ATOM 402 O PRO A 28 14.705 -4.420 6.445 1.00 0.00 O ATOM 403 CB PRO A 28 14.130 -1.783 5.809 1.00 0.00 C ATOM 404 CG PRO A 28 14.238 -1.337 7.265 1.00 0.00 C ATOM 405 CD PRO A 28 12.797 -1.396 7.771 1.00 0.00 C ATOM 0 HA PRO A 28 12.553 -2.946 4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.063 -2.212 5.445 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.881 -0.954 5.147 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.891 -1.996 7.838 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.650 -0.331 7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.759 -1.743 8.803 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.334 -0.409 7.749 1.00 0.00 H new ATOM 410 N GLN A 29 12.555 -5.141 6.478 1.00 0.00 N ATOM 411 CA GLN A 29 12.686 -6.495 6.999 1.00 0.00 C ATOM 412 C GLN A 29 11.328 -6.866 7.591 1.00 0.00 C ATOM 413 CB GLN A 29 13.779 -6.630 8.067 1.00 0.00 C ATOM 414 CG GLN A 29 13.519 -5.682 9.248 1.00 0.00 C ATOM 415 CD GLN A 29 14.796 -5.357 10.001 1.00 0.00 C ATOM 416 OE1 GLN A 29 14.929 -5.642 11.187 1.00 0.00 O ATOM 417 NE2 GLN A 29 15.748 -4.734 9.310 1.00 0.00 N ATOM 0 H GLN A 29 11.581 -4.931 6.257 1.00 0.00 H new ATOM 0 HA GLN A 29 12.983 -7.162 6.190 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.817 -7.659 8.424 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.751 -6.409 7.627 1.00 0.00 H new ATOM 0 HG2 GLN A 29 13.068 -4.760 8.881 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.801 -6.139 9.930 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.602 -4.513 8.325 1.00 0.00 H new ATOM 0 HE22 GLN A 29 16.624 -4.477 9.766 1.00 0.00 H new TER 424 GLN A 29