USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 hydrogens (10 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 HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.528 K(o=-0.53,f=-0.026) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.324 (180deg=-0.324) USER MOD Single : A 29 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.24) 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 N AYA A 24 0.723 -1.626 0.221 1.00 0.00 N HETATM 2 CA AYA A 24 1.772 -0.888 0.992 1.00 0.00 C HETATM 3 CB AYA A 24 1.073 0.109 1.940 1.00 0.00 C HETATM 4 C AYA A 24 2.623 -1.884 1.792 1.00 0.00 C HETATM 5 O AYA A 24 2.742 -1.835 3.000 1.00 0.00 O HETATM 6 CT AYA A 24 0.989 -2.176 -0.938 1.00 0.00 C HETATM 7 OT AYA A 24 2.084 -2.159 -1.471 1.00 0.00 O HETATM 8 CM AYA A 24 -0.173 -2.891 -1.617 1.00 0.00 C HETATM 0 HM3 AYA A 24 -0.531 -3.695 -0.974 1.00 0.00 H new HETATM 0 HM2 AYA A 24 -0.982 -2.182 -1.796 1.00 0.00 H new HETATM 0 HM1 AYA A 24 0.161 -3.307 -2.567 1.00 0.00 H new HETATM 0 HB3 AYA A 24 0.478 0.811 1.355 1.00 0.00 H new HETATM 0 HB2 AYA A 24 0.422 -0.435 2.625 1.00 0.00 H new HETATM 0 HB1 AYA A 24 1.824 0.656 2.510 1.00 0.00 H new HETATM 0 HA AYA A 24 2.429 -0.345 0.313 1.00 0.00 H new HETATM 0 H AYA A 24 -0.219 -1.702 0.606 1.00 0.00 H new ATOM 17 N ARG A 25 3.198 -2.777 1.042 1.00 0.00 N ATOM 18 CA ARG A 25 4.078 -3.847 1.600 1.00 0.00 C ATOM 19 C ARG A 25 5.421 -3.720 0.882 1.00 0.00 C ATOM 20 O ARG A 25 5.507 -2.965 -0.064 1.00 0.00 O ATOM 21 CB ARG A 25 3.397 -5.237 1.343 1.00 0.00 C ATOM 22 CG ARG A 25 2.664 -5.304 -0.027 1.00 0.00 C ATOM 23 CD ARG A 25 3.620 -5.305 -1.247 1.00 0.00 C ATOM 24 NE ARG A 25 2.932 -4.544 -2.345 1.00 0.00 N ATOM 25 CZ ARG A 25 2.360 -5.107 -3.378 1.00 0.00 C ATOM 26 NH1 ARG A 25 2.337 -6.406 -3.484 1.00 0.00 N ATOM 27 NH2 ARG A 25 1.813 -4.331 -4.274 1.00 0.00 N ATOM 0 H ARG A 25 3.092 -2.813 0.028 1.00 0.00 H new ATOM 0 HA ARG A 25 4.232 -3.755 2.675 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.154 -6.020 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.684 -5.441 2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.050 -6.204 -0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.987 -4.454 -0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.571 -4.838 -0.992 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.840 -6.325 -1.564 1.00 0.00 H new ATOM 0 HE ARG A 25 2.910 -3.526 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.765 -6.984 -2.761 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.891 -6.844 -4.290 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.840 -3.318 -4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.359 -4.738 -5.092 1.00 0.00 H new ATOM 41 N HIS A 26 6.401 -4.451 1.345 1.00 0.00 N ATOM 42 CA HIS A 26 7.797 -4.464 0.774 1.00 0.00 C ATOM 43 C HIS A 26 8.065 -3.607 -0.487 1.00 0.00 C ATOM 44 O HIS A 26 8.359 -4.129 -1.544 1.00 0.00 O ATOM 45 CB HIS A 26 8.161 -5.932 0.477 1.00 0.00 C ATOM 46 CG HIS A 26 8.166 -6.790 1.750 1.00 0.00 C ATOM 47 ND1 HIS A 26 8.210 -8.084 1.676 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.132 -6.395 3.068 1.00 0.00 C ATOM 49 CE1 HIS A 26 8.200 -8.424 2.939 1.00 0.00 C ATOM 50 NE2 HIS A 26 8.155 -7.460 3.823 1.00 0.00 N ATOM 0 H HIS A 26 6.289 -5.078 2.142 1.00 0.00 H new ATOM 0 HA HIS A 26 8.421 -3.993 1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.448 -6.345 -0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.144 -5.974 0.007 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.093 -5.374 3.419 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.228 -9.461 3.241 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.141 -7.524 4.841 1.00 0.00 H new ATOM 58 N TYR A 27 7.939 -2.317 -0.318 1.00 0.00 N ATOM 59 CA TYR A 27 8.172 -1.352 -1.439 1.00 0.00 C ATOM 60 C TYR A 27 9.169 -0.322 -0.899 1.00 0.00 C ATOM 61 O TYR A 27 10.251 -0.152 -1.422 1.00 0.00 O ATOM 62 CB TYR A 27 6.807 -0.715 -1.816 1.00 0.00 C ATOM 63 CG TYR A 27 6.859 -0.080 -3.217 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.541 1.097 -3.464 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.204 -0.697 -4.268 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.565 1.644 -4.734 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.231 -0.149 -5.532 1.00 0.00 C ATOM 68 CZ TYR A 27 6.908 1.021 -5.776 1.00 0.00 C ATOM 69 OH TYR A 27 6.911 1.542 -7.051 1.00 0.00 O ATOM 0 H TYR A 27 7.679 -1.881 0.567 1.00 0.00 H new ATOM 0 HA TYR A 27 8.575 -1.812 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.027 -1.476 -1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.540 0.043 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.060 1.594 -2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.666 -1.618 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.101 2.564 -4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.714 -0.645 -6.340 1.00 0.00 H new ATOM 0 HH TYR A 27 6.394 0.958 -7.644 1.00 0.00 H new ATOM 79 N LYS A 28 8.766 0.341 0.155 1.00 0.00 N ATOM 80 CA LYS A 28 9.610 1.387 0.829 1.00 0.00 C ATOM 81 C LYS A 28 11.088 0.934 0.887 1.00 0.00 C ATOM 82 O LYS A 28 12.007 1.721 0.748 1.00 0.00 O ATOM 83 CB LYS A 28 9.055 1.628 2.262 1.00 0.00 C ATOM 84 CG LYS A 28 9.119 3.148 2.579 1.00 0.00 C ATOM 85 CD LYS A 28 8.807 3.424 4.062 1.00 0.00 C ATOM 86 CE LYS A 28 9.908 2.827 4.944 1.00 0.00 C ATOM 87 NZ LYS A 28 11.224 3.277 4.383 1.00 0.00 N ATOM 0 H LYS A 28 7.856 0.198 0.594 1.00 0.00 H new ATOM 0 HA LYS A 28 9.568 2.316 0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.027 1.271 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.638 1.066 2.991 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.110 3.531 2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.408 3.683 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.733 4.498 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.842 2.992 4.327 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.796 3.160 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.846 1.739 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.998 2.889 4.959 1.00 0.00 H new ATOM 99 N ASN A 29 11.257 -0.346 1.111 1.00 0.00 N ATOM 100 CA ASN A 29 12.618 -0.984 1.192 1.00 0.00 C ATOM 101 C ASN A 29 13.672 -0.432 0.232 1.00 0.00 C ATOM 102 O ASN A 29 14.841 -0.280 0.539 1.00 0.00 O ATOM 103 CB ASN A 29 12.488 -2.518 0.950 1.00 0.00 C ATOM 104 CG ASN A 29 12.085 -3.205 2.257 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.703 -2.997 3.277 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.080 -4.029 2.297 1.00 0.00 N ATOM 0 H ASN A 29 10.485 -0.999 1.246 1.00 0.00 H new ATOM 0 HA ASN A 29 12.975 -0.745 2.194 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.744 -2.714 0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.434 -2.922 0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.828 -4.484 3.175 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.544 -4.221 1.451 1.00 0.00 H new ATOM 113 N LEU A 30 13.120 -0.159 -0.905 1.00 0.00 N ATOM 114 CA LEU A 30 13.808 0.398 -2.130 1.00 0.00 C ATOM 115 C LEU A 30 14.129 1.848 -1.826 1.00 0.00 C ATOM 116 O LEU A 30 15.264 2.275 -1.887 1.00 0.00 O ATOM 117 CB LEU A 30 12.841 0.285 -3.325 1.00 0.00 C ATOM 118 CG LEU A 30 12.267 -1.150 -3.376 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.114 -1.198 -4.390 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.344 -2.168 -3.803 1.00 0.00 C ATOM 0 H LEU A 30 12.123 -0.310 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 30 14.722 -0.142 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.033 1.010 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.363 0.515 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 30 11.915 -1.411 -2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.706 -2.208 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.332 -0.502 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.485 -0.918 -5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.910 -3.167 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.718 -1.908 -4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.167 -2.149 -3.088 1.00 0.00 H new ATOM 132 N LEU A 31 13.100 2.575 -1.490 1.00 0.00 N ATOM 133 CA LEU A 31 13.287 4.020 -1.155 1.00 0.00 C ATOM 134 C LEU A 31 14.310 4.034 -0.006 1.00 0.00 C ATOM 135 O LEU A 31 15.008 4.994 0.244 1.00 0.00 O ATOM 136 CB LEU A 31 11.936 4.629 -0.689 1.00 0.00 C ATOM 137 CG LEU A 31 10.855 4.577 -1.814 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.510 5.098 -1.242 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.266 5.492 -2.991 1.00 0.00 C ATOM 0 H LEU A 31 12.140 2.235 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 31 13.629 4.606 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.576 4.087 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.091 5.663 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 31 10.757 3.550 -2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.747 5.066 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.202 4.470 -0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.634 6.125 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.504 5.448 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.364 6.518 -2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.220 5.156 -3.397 1.00 0.00 H new ATOM 151 N GLU A 32 14.369 2.918 0.681 1.00 0.00 N ATOM 152 CA GLU A 32 15.310 2.779 1.829 1.00 0.00 C ATOM 153 C GLU A 32 16.586 1.999 1.455 1.00 0.00 C ATOM 154 O GLU A 32 17.136 1.270 2.262 1.00 0.00 O ATOM 155 CB GLU A 32 14.482 2.110 2.949 1.00 0.00 C ATOM 156 CG GLU A 32 13.364 3.132 3.369 1.00 0.00 C ATOM 157 CD GLU A 32 12.105 2.441 3.882 1.00 0.00 C ATOM 158 OE1 GLU A 32 11.966 1.233 3.808 1.00 0.00 O ATOM 0 H GLU A 32 13.800 2.093 0.491 1.00 0.00 H new ATOM 0 HA GLU A 32 15.697 3.744 2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.040 1.178 2.597 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.116 1.861 3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.753 3.793 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.108 3.758 2.514 1.00 0.00 H new ATOM 165 N ARG A 33 16.991 2.171 0.220 1.00 0.00 N ATOM 166 CA ARG A 33 18.229 1.512 -0.320 1.00 0.00 C ATOM 167 C ARG A 33 19.363 2.553 -0.359 1.00 0.00 C ATOM 168 O ARG A 33 20.419 2.345 0.212 1.00 0.00 O ATOM 169 CB ARG A 33 17.940 0.947 -1.752 1.00 0.00 C ATOM 170 CG ARG A 33 17.027 -0.279 -1.710 1.00 0.00 C ATOM 171 CD ARG A 33 17.599 -1.500 -0.950 1.00 0.00 C ATOM 172 NE ARG A 33 17.504 -1.166 0.507 1.00 0.00 N ATOM 173 CZ ARG A 33 18.403 -1.492 1.398 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.450 -2.189 1.060 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.195 -1.098 2.616 1.00 0.00 N ATOM 0 H ARG A 33 16.503 2.757 -0.457 1.00 0.00 H new ATOM 0 HA ARG A 33 18.529 0.681 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.477 1.723 -2.361 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.881 0.682 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.082 0.007 -1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.803 -0.580 -2.733 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.033 -2.402 -1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.633 -1.690 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 33 16.684 -0.650 0.825 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.574 -2.486 0.092 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.146 -2.438 1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.359 -0.559 2.842 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.867 -1.327 3.348 1.00 0.00 H new ATOM 189 N GLN A 34 19.100 3.642 -1.041 1.00 0.00 N ATOM 190 CA GLN A 34 20.077 4.771 -1.189 1.00 0.00 C ATOM 191 C GLN A 34 20.982 4.965 0.035 1.00 0.00 C ATOM 192 O GLN A 34 22.184 4.832 -0.052 1.00 0.00 O ATOM 193 CB GLN A 34 19.272 6.070 -1.481 1.00 0.00 C ATOM 194 CG GLN A 34 18.806 6.089 -2.968 1.00 0.00 C ATOM 195 CD GLN A 34 17.837 7.259 -3.176 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.750 7.257 -2.637 1.00 0.00 O ATOM 197 NE2 GLN A 34 18.170 8.267 -3.929 1.00 0.00 N ATOM 0 H GLN A 34 18.214 3.801 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 34 20.749 4.528 -2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.407 6.127 -0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.890 6.944 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.666 6.191 -3.630 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.318 5.148 -3.221 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.081 8.282 -4.388 1.00 0.00 H new ATOM 0 HE22 GLN A 34 17.520 9.042 -4.060 1.00 0.00 H new ATOM 206 N ARG A 35 20.395 5.260 1.163 1.00 0.00 N ATOM 207 CA ARG A 35 21.238 5.461 2.380 1.00 0.00 C ATOM 208 C ARG A 35 21.299 4.145 3.168 1.00 0.00 C ATOM 209 O ARG A 35 21.057 4.085 4.359 1.00 0.00 O ATOM 210 CB ARG A 35 20.630 6.583 3.276 1.00 0.00 C ATOM 211 CG ARG A 35 21.702 6.953 4.352 1.00 0.00 C ATOM 212 CD ARG A 35 21.080 7.718 5.530 1.00 0.00 C ATOM 213 NE ARG A 35 22.164 7.892 6.563 1.00 0.00 N ATOM 214 CZ ARG A 35 22.242 7.192 7.671 1.00 0.00 C ATOM 215 NH1 ARG A 35 21.367 6.262 7.920 1.00 0.00 N ATOM 216 NH2 ARG A 35 23.213 7.441 8.504 1.00 0.00 N ATOM 0 H ARG A 35 19.390 5.369 1.296 1.00 0.00 H new ATOM 0 HA ARG A 35 22.242 5.760 2.080 1.00 0.00 H new ATOM 0 HB2 ARG A 35 20.371 7.455 2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 35 19.711 6.239 3.751 1.00 0.00 H new ATOM 0 HG2 ARG A 35 22.179 6.044 4.719 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.483 7.560 3.895 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.699 8.686 5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.236 7.167 5.945 1.00 0.00 H new ATOM 0 HE ARG A 35 22.881 8.597 6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.618 6.075 7.254 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.430 5.720 8.782 1.00 0.00 H new ATOM 0 HH21 ARG A 35 23.895 8.169 8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 35 23.291 6.908 9.370 1.00 0.00 H new ATOM 230 N TYR A 36 21.613 3.108 2.450 1.00 0.00 N ATOM 231 CA TYR A 36 21.722 1.761 3.075 1.00 0.00 C ATOM 232 C TYR A 36 22.886 1.057 2.379 1.00 0.00 C ATOM 233 O TYR A 36 23.838 0.615 2.984 1.00 0.00 O ATOM 234 CB TYR A 36 20.401 0.996 2.859 1.00 0.00 C ATOM 235 CG TYR A 36 19.945 0.394 4.195 1.00 0.00 C ATOM 236 CD1 TYR A 36 20.652 -0.640 4.774 1.00 0.00 C ATOM 237 CD2 TYR A 36 18.821 0.880 4.837 1.00 0.00 C ATOM 238 CE1 TYR A 36 20.242 -1.177 5.975 1.00 0.00 C ATOM 239 CE2 TYR A 36 18.414 0.339 6.040 1.00 0.00 C ATOM 240 CZ TYR A 36 19.124 -0.692 6.614 1.00 0.00 C ATOM 241 OH TYR A 36 18.730 -1.233 7.819 1.00 0.00 O ATOM 0 H TYR A 36 21.801 3.134 1.448 1.00 0.00 H new ATOM 0 HA TYR A 36 21.900 1.816 4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 36 19.637 1.668 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 36 20.540 0.208 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 36 21.531 -1.030 4.283 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.258 1.688 4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.803 -1.986 6.419 1.00 0.00 H new ATOM 0 HE2 TYR A 36 17.535 0.726 6.533 1.00 0.00 H new ATOM 0 HH TYR A 36 17.923 -0.775 8.135 1.00 0.00 H new HETATM 251 N NH2 A 37 22.820 0.945 1.084 1.00 0.00 N TER 254 NH2 A 37