USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 hydrogens (5 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HE2:sc= 0.258 K(o=0.26,f=-4.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.4) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 1.027 2.532 -1.162 1.00 0.00 C HETATM 2 O ACE A 23 1.064 3.089 -2.243 1.00 0.00 O HETATM 3 CH3 ACE A 23 0.170 1.285 -0.964 1.00 0.00 C HETATM 0 H1 ACE A 23 0.805 0.451 -0.666 1.00 0.00 H new HETATM 0 H2 ACE A 23 -0.571 1.472 -0.187 1.00 0.00 H new HETATM 0 H3 ACE A 23 -0.337 1.040 -1.897 1.00 0.00 H new ATOM 7 N ALA A 24 1.720 2.946 -0.133 1.00 0.00 N ATOM 8 CA ALA A 24 2.583 4.168 -0.248 1.00 0.00 C ATOM 9 C ALA A 24 3.950 3.804 -0.864 1.00 0.00 C ATOM 10 O ALA A 24 4.998 4.010 -0.283 1.00 0.00 O ATOM 11 CB ALA A 24 2.757 4.765 1.163 1.00 0.00 C ATOM 0 H ALA A 24 1.728 2.494 0.782 1.00 0.00 H new ATOM 0 HA ALA A 24 2.114 4.902 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.382 5.656 1.106 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.781 5.031 1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.231 4.030 1.813 1.00 0.00 H new ATOM 17 N ARG A 25 3.846 3.259 -2.051 1.00 0.00 N ATOM 18 CA ARG A 25 5.013 2.808 -2.887 1.00 0.00 C ATOM 19 C ARG A 25 6.304 3.609 -2.653 1.00 0.00 C ATOM 20 O ARG A 25 7.365 3.053 -2.452 1.00 0.00 O ATOM 21 CB ARG A 25 4.643 2.906 -4.399 1.00 0.00 C ATOM 22 CG ARG A 25 5.768 2.233 -5.259 1.00 0.00 C ATOM 23 CD ARG A 25 6.080 3.063 -6.527 1.00 0.00 C ATOM 24 NE ARG A 25 4.889 3.060 -7.449 1.00 0.00 N ATOM 25 CZ ARG A 25 4.955 2.726 -8.721 1.00 0.00 C ATOM 26 NH1 ARG A 25 6.081 2.367 -9.271 1.00 0.00 N ATOM 27 NH2 ARG A 25 3.865 2.758 -9.440 1.00 0.00 N ATOM 0 H ARG A 25 2.946 3.098 -2.503 1.00 0.00 H new ATOM 0 HA ARG A 25 5.214 1.781 -2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.687 2.415 -4.583 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.525 3.950 -4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.672 2.127 -4.660 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.457 1.229 -5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.333 4.086 -6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.948 2.648 -7.039 1.00 0.00 H new ATOM 0 HE ARG A 25 3.983 3.331 -7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.935 2.341 -8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.108 2.112 -10.258 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.981 3.038 -9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.897 2.503 -10.427 1.00 0.00 H new ATOM 41 N HIS A 26 6.170 4.909 -2.685 1.00 0.00 N ATOM 42 CA HIS A 26 7.354 5.813 -2.482 1.00 0.00 C ATOM 43 C HIS A 26 8.071 5.611 -1.126 1.00 0.00 C ATOM 44 O HIS A 26 9.026 6.299 -0.818 1.00 0.00 O ATOM 45 CB HIS A 26 6.850 7.277 -2.637 1.00 0.00 C ATOM 46 CG HIS A 26 8.012 8.224 -2.990 1.00 0.00 C ATOM 47 ND1 HIS A 26 9.048 8.400 -2.226 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.129 8.996 -4.117 1.00 0.00 C ATOM 49 CE1 HIS A 26 9.747 9.263 -2.915 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.251 9.662 -4.059 1.00 0.00 N ATOM 0 H HIS A 26 5.286 5.392 -2.844 1.00 0.00 H new ATOM 0 HA HIS A 26 8.109 5.570 -3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.089 7.323 -3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.378 7.603 -1.710 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.261 7.975 -1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.410 9.045 -4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.696 9.632 -2.555 1.00 0.00 H new ATOM 58 N TYR A 27 7.601 4.679 -0.344 1.00 0.00 N ATOM 59 CA TYR A 27 8.214 4.384 0.992 1.00 0.00 C ATOM 60 C TYR A 27 8.859 2.989 0.987 1.00 0.00 C ATOM 61 O TYR A 27 9.463 2.540 1.941 1.00 0.00 O ATOM 62 CB TYR A 27 7.093 4.468 2.043 1.00 0.00 C ATOM 63 CG TYR A 27 7.677 4.438 3.462 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.351 5.541 3.947 1.00 0.00 C ATOM 65 CD2 TYR A 27 7.539 3.325 4.273 1.00 0.00 C ATOM 66 CE1 TYR A 27 8.876 5.534 5.220 1.00 0.00 C ATOM 67 CE2 TYR A 27 8.067 3.318 5.548 1.00 0.00 C ATOM 68 CZ TYR A 27 8.738 4.426 6.023 1.00 0.00 C ATOM 69 OH TYR A 27 9.274 4.443 7.290 1.00 0.00 O ATOM 0 H TYR A 27 6.799 4.093 -0.577 1.00 0.00 H new ATOM 0 HA TYR A 27 9.000 5.103 1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.521 5.384 1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.401 3.636 1.911 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.467 6.415 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.014 2.456 3.905 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.399 6.403 5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.955 2.445 6.174 1.00 0.00 H new ATOM 0 HH TYR A 27 9.093 3.588 7.733 1.00 0.00 H new ATOM 79 N LYS A 28 8.712 2.356 -0.137 1.00 0.00 N ATOM 80 CA LYS A 28 9.256 0.980 -0.345 1.00 0.00 C ATOM 81 C LYS A 28 10.777 0.930 -0.298 1.00 0.00 C ATOM 82 O LYS A 28 11.325 0.135 0.439 1.00 0.00 O ATOM 83 CB LYS A 28 8.741 0.441 -1.722 1.00 0.00 C ATOM 84 CG LYS A 28 9.177 -1.043 -1.972 1.00 0.00 C ATOM 85 CD LYS A 28 10.636 -1.155 -2.516 1.00 0.00 C ATOM 86 CE LYS A 28 11.105 -2.604 -2.367 1.00 0.00 C ATOM 87 NZ LYS A 28 12.583 -2.650 -2.616 1.00 0.00 N ATOM 0 H LYS A 28 8.225 2.741 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 28 8.903 0.353 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.654 0.510 -1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.124 1.071 -2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.096 -1.604 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.491 -1.505 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.674 -0.851 -3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.297 -0.485 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.877 -2.976 -1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.581 -3.247 -3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.921 -3.629 -2.519 1.00 0.00 H new ATOM 99 N ASN A 29 11.406 1.778 -1.075 1.00 0.00 N ATOM 100 CA ASN A 29 12.908 1.852 -1.156 1.00 0.00 C ATOM 101 C ASN A 29 13.591 1.424 0.145 1.00 0.00 C ATOM 102 O ASN A 29 14.461 0.579 0.131 1.00 0.00 O ATOM 103 CB ASN A 29 13.310 3.305 -1.521 1.00 0.00 C ATOM 104 CG ASN A 29 14.820 3.382 -1.799 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.650 3.210 -0.928 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.234 3.638 -3.007 1.00 0.00 N ATOM 0 H ASN A 29 10.927 2.446 -1.679 1.00 0.00 H new ATOM 0 HA ASN A 29 13.243 1.154 -1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.754 3.635 -2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.048 3.979 -0.705 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.234 3.690 -3.203 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.559 3.786 -3.757 1.00 0.00 H new ATOM 113 N LEU A 30 13.177 2.017 1.232 1.00 0.00 N ATOM 114 CA LEU A 30 13.757 1.693 2.578 1.00 0.00 C ATOM 115 C LEU A 30 13.976 0.193 2.848 1.00 0.00 C ATOM 116 O LEU A 30 14.999 -0.210 3.377 1.00 0.00 O ATOM 117 CB LEU A 30 12.824 2.278 3.653 1.00 0.00 C ATOM 118 CG LEU A 30 12.975 3.819 3.691 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.807 4.408 4.501 1.00 0.00 C ATOM 120 CD2 LEU A 30 14.303 4.181 4.403 1.00 0.00 C ATOM 0 H LEU A 30 12.446 2.728 1.249 1.00 0.00 H new ATOM 0 HA LEU A 30 14.753 2.136 2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.790 2.009 3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.066 1.855 4.628 1.00 0.00 H new ATOM 0 HG LEU A 30 12.975 4.218 2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.900 5.493 4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.863 4.140 4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.829 4.009 5.515 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.416 5.265 4.433 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.289 3.789 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.139 3.744 3.857 1.00 0.00 H new ATOM 132 N ILE A 31 13.009 -0.600 2.474 1.00 0.00 N ATOM 133 CA ILE A 31 13.098 -2.081 2.689 1.00 0.00 C ATOM 134 C ILE A 31 14.312 -2.682 1.964 1.00 0.00 C ATOM 135 O ILE A 31 14.775 -3.764 2.268 1.00 0.00 O ATOM 136 CB ILE A 31 11.745 -2.691 2.197 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.591 -2.055 3.047 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.754 -4.227 2.404 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.223 -2.639 2.648 1.00 0.00 C ATOM 0 H ILE A 31 12.150 -0.285 2.023 1.00 0.00 H new ATOM 0 HA ILE A 31 13.250 -2.315 3.743 1.00 0.00 H new ATOM 0 HB ILE A 31 11.600 -2.482 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.773 -2.237 4.106 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.584 -0.974 2.906 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.809 -4.646 2.059 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.574 -4.666 1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.886 -4.451 3.463 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.441 -2.180 3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.033 -2.434 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.225 -3.716 2.814 1.00 0.00 H new ATOM 151 N GLU A 32 14.807 -1.939 1.017 1.00 0.00 N ATOM 152 CA GLU A 32 15.991 -2.369 0.212 1.00 0.00 C ATOM 153 C GLU A 32 17.238 -1.631 0.732 1.00 0.00 C ATOM 154 O GLU A 32 18.266 -1.625 0.084 1.00 0.00 O ATOM 155 CB GLU A 32 15.780 -2.008 -1.291 1.00 0.00 C ATOM 156 CG GLU A 32 14.911 -3.027 -2.070 1.00 0.00 C ATOM 157 CD GLU A 32 13.427 -3.021 -1.677 1.00 0.00 C ATOM 158 OE1 GLU A 32 13.092 -3.348 -0.556 1.00 0.00 O ATOM 0 H GLU A 32 14.433 -1.026 0.758 1.00 0.00 H new ATOM 0 HA GLU A 32 16.118 -3.448 0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.314 -1.025 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.753 -1.932 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.993 -2.817 -3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.313 -4.027 -1.910 1.00 0.00 H new ATOM 165 N ARG A 33 17.112 -1.030 1.888 1.00 0.00 N ATOM 166 CA ARG A 33 18.257 -0.279 2.491 1.00 0.00 C ATOM 167 C ARG A 33 18.927 -1.124 3.569 1.00 0.00 C ATOM 168 O ARG A 33 20.134 -1.269 3.600 1.00 0.00 O ATOM 169 CB ARG A 33 17.715 1.053 3.081 1.00 0.00 C ATOM 170 CG ARG A 33 18.864 2.071 3.340 1.00 0.00 C ATOM 171 CD ARG A 33 19.611 2.335 2.010 1.00 0.00 C ATOM 172 NE ARG A 33 20.443 3.579 2.158 1.00 0.00 N ATOM 173 CZ ARG A 33 20.289 4.642 1.406 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.373 4.664 0.474 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.072 5.662 1.622 1.00 0.00 N ATOM 0 H ARG A 33 16.258 -1.027 2.445 1.00 0.00 H new ATOM 0 HA ARG A 33 19.007 -0.058 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.990 1.488 2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.189 0.852 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.460 3.002 3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.553 1.679 4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 33 20.245 1.485 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.898 2.453 1.194 1.00 0.00 H new ATOM 0 HE ARG A 33 21.163 3.597 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.774 3.852 0.329 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.258 5.494 -0.108 1.00 0.00 H new ATOM 0 HH21 ARG A 33 21.777 5.617 2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 20.979 6.505 1.055 1.00 0.00 H new ATOM 189 N GLN A 34 18.110 -1.650 4.436 1.00 0.00 N ATOM 190 CA GLN A 34 18.624 -2.514 5.553 1.00 0.00 C ATOM 191 C GLN A 34 19.782 -3.426 5.071 1.00 0.00 C ATOM 192 O GLN A 34 20.871 -3.416 5.607 1.00 0.00 O ATOM 193 CB GLN A 34 17.438 -3.361 6.094 1.00 0.00 C ATOM 194 CG GLN A 34 17.905 -4.236 7.285 1.00 0.00 C ATOM 195 CD GLN A 34 16.702 -4.990 7.850 1.00 0.00 C ATOM 196 OE1 GLN A 34 15.867 -4.440 8.534 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.565 -6.254 7.591 1.00 0.00 N ATOM 0 H GLN A 34 17.098 -1.522 4.425 1.00 0.00 H new ATOM 0 HA GLN A 34 19.027 -1.886 6.348 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.628 -2.705 6.411 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.043 -3.995 5.300 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.671 -4.940 6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.355 -3.612 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.257 -6.735 7.017 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.765 -6.767 7.961 1.00 0.00 H new ATOM 206 N ARG A 35 19.501 -4.194 4.051 1.00 0.00 N ATOM 207 CA ARG A 35 20.509 -5.130 3.470 1.00 0.00 C ATOM 208 C ARG A 35 21.309 -4.443 2.342 1.00 0.00 C ATOM 209 O ARG A 35 21.519 -5.019 1.292 1.00 0.00 O ATOM 210 CB ARG A 35 19.779 -6.390 2.896 1.00 0.00 C ATOM 211 CG ARG A 35 19.118 -7.296 3.975 1.00 0.00 C ATOM 212 CD ARG A 35 20.194 -7.997 4.851 1.00 0.00 C ATOM 213 NE ARG A 35 19.537 -9.162 5.558 1.00 0.00 N ATOM 214 CZ ARG A 35 19.985 -10.398 5.522 1.00 0.00 C ATOM 215 NH1 ARG A 35 21.067 -10.697 4.859 1.00 0.00 N ATOM 216 NH2 ARG A 35 19.316 -11.309 6.171 1.00 0.00 N ATOM 0 H ARG A 35 18.593 -4.212 3.586 1.00 0.00 H new ATOM 0 HA ARG A 35 21.202 -5.427 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 35 19.012 -6.062 2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 35 20.496 -6.984 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 35 18.464 -6.696 4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.493 -8.046 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.021 -8.345 4.232 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.610 -7.297 5.576 1.00 0.00 H new ATOM 0 HE ARG A 35 18.692 -8.977 6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.577 -9.968 4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.403 -11.660 4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.473 -11.053 6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 35 19.635 -12.278 6.164 1.00 0.00 H new ATOM 230 N TYR A 36 21.741 -3.236 2.576 1.00 0.00 N ATOM 231 CA TYR A 36 22.525 -2.502 1.539 1.00 0.00 C ATOM 232 C TYR A 36 23.970 -2.370 2.056 1.00 0.00 C ATOM 233 O TYR A 36 24.531 -1.304 2.201 1.00 0.00 O ATOM 234 CB TYR A 36 21.822 -1.135 1.325 1.00 0.00 C ATOM 235 CG TYR A 36 22.165 -0.515 -0.040 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.399 0.048 -0.298 1.00 0.00 C ATOM 237 CD2 TYR A 36 21.217 -0.522 -1.049 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.681 0.593 -1.535 1.00 0.00 C ATOM 239 CE2 TYR A 36 21.502 0.022 -2.282 1.00 0.00 C ATOM 240 CZ TYR A 36 22.733 0.581 -2.534 1.00 0.00 C ATOM 241 OH TYR A 36 23.001 1.118 -3.775 1.00 0.00 O ATOM 0 H TYR A 36 21.585 -2.723 3.443 1.00 0.00 H new ATOM 0 HA TYR A 36 22.568 -3.014 0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.743 -1.267 1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 36 22.116 -0.448 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 36 24.152 0.062 0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 36 20.246 -0.958 -0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.651 1.031 -1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.751 0.009 -3.058 1.00 0.00 H new ATOM 0 HH TYR A 36 22.215 1.018 -4.351 1.00 0.00 H new HETATM 251 N NH2 A 37 24.615 -3.457 2.347 1.00 0.00 N TER 254 NH2 A 37