USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 236 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 28 LYS NZ :NH3+ -177:sc= -1.06 (180deg=-1.1) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.188 X(o=-1.2,f=-1.3) USER MOD Set 2.1: A 14 HIS : no HD1:sc= -1.04 K(o=-46,f=-48) USER MOD Set 2.2: A 15 CYS SG : rot 165:sc= -25! USER MOD Set 2.3: A 35 CYS SG : rot -139:sc= -20.1! USER MOD Set 3.1: A 11 CYS SG : rot -175:sc= -21.6! USER MOD Set 3.2: A 33 CYS SG : rot 170:sc= -29.3! USER MOD Single : A 7 ASN : amide:sc= -2.16 K(o=-2.2,f=-3.5) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.6!) USER MOD Single : A 31 GLN : amide:sc= -0.0876 X(o=-0.088,f=-0.29) USER MOD Single : A 32 THR OG1 : rot -19:sc= -0.245 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.636 3.408 -3.603 1.00 55.44 N ATOM 29 CA GLY A 3 4.850 3.953 -4.182 1.00 71.21 C ATOM 30 C GLY A 3 5.887 2.884 -4.466 1.00 32.05 C ATOM 31 O GLY A 3 6.044 1.940 -3.691 1.00 2.04 O ATOM 0 HA2 GLY A 3 4.606 4.473 -5.108 1.00 71.21 H new ATOM 0 HA3 GLY A 3 5.272 4.693 -3.503 1.00 71.21 H new ATOM 35 N CYS A 4 6.595 3.030 -5.580 1.00 5.20 N ATOM 36 CA CYS A 4 7.621 2.069 -5.966 1.00 44.00 C ATOM 37 C CYS A 4 8.271 2.468 -7.288 1.00 74.02 C ATOM 38 O CYS A 4 9.474 2.713 -7.368 1.00 44.52 O ATOM 39 CB CYS A 4 7.019 0.668 -6.084 1.00 33.35 C ATOM 40 SG CYS A 4 7.615 -0.506 -4.825 1.00 24.22 S ATOM 0 H CYS A 4 6.477 3.805 -6.232 1.00 5.20 H new ATOM 0 HA CYS A 4 8.388 2.064 -5.191 1.00 44.00 H new ATOM 0 HB2 CYS A 4 5.934 0.743 -6.011 1.00 33.35 H new ATOM 0 HB3 CYS A 4 7.245 0.269 -7.073 1.00 33.35 H new ATOM 45 N PRO A 5 7.455 2.535 -8.351 1.00 63.31 N ATOM 46 CA PRO A 5 7.927 2.904 -9.689 1.00 4.11 C ATOM 47 C PRO A 5 8.325 4.374 -9.778 1.00 74.41 C ATOM 48 O PRO A 5 9.359 4.713 -10.353 1.00 21.41 O ATOM 49 CB PRO A 5 6.717 2.622 -10.583 1.00 0.25 C ATOM 50 CG PRO A 5 5.541 2.735 -9.675 1.00 3.24 C ATOM 51 CD PRO A 5 6.010 2.255 -8.329 1.00 13.32 C ATOM 0 HA PRO A 5 8.822 2.350 -9.973 1.00 4.11 H new ATOM 0 HB2 PRO A 5 6.655 3.338 -11.402 1.00 0.25 H new ATOM 0 HB3 PRO A 5 6.778 1.630 -11.030 1.00 0.25 H new ATOM 0 HG2 PRO A 5 5.187 3.765 -9.621 1.00 3.24 H new ATOM 0 HG3 PRO A 5 4.709 2.131 -10.037 1.00 3.24 H new ATOM 0 HD2 PRO A 5 5.511 2.784 -7.517 1.00 13.32 H new ATOM 0 HD3 PRO A 5 5.809 1.193 -8.189 1.00 13.32 H new ATOM 59 N TRP A 6 7.497 5.241 -9.206 1.00 64.21 N ATOM 60 CA TRP A 6 7.764 6.675 -9.221 1.00 75.22 C ATOM 61 C TRP A 6 7.802 7.236 -7.804 1.00 41.21 C ATOM 62 O TRP A 6 8.588 8.133 -7.504 1.00 3.44 O ATOM 63 CB TRP A 6 6.699 7.403 -10.043 1.00 12.42 C ATOM 64 CG TRP A 6 5.408 6.649 -10.144 1.00 53.03 C ATOM 65 CD1 TRP A 6 5.014 5.832 -11.165 1.00 71.04 C ATOM 66 CD2 TRP A 6 4.341 6.644 -9.190 1.00 12.14 C ATOM 67 NE1 TRP A 6 3.766 5.319 -10.903 1.00 4.42 N ATOM 68 CE2 TRP A 6 3.332 5.802 -9.697 1.00 20.55 C ATOM 69 CE3 TRP A 6 4.140 7.267 -7.955 1.00 41.41 C ATOM 70 CZ2 TRP A 6 2.142 5.570 -9.011 1.00 64.43 C ATOM 71 CZ3 TRP A 6 2.959 7.036 -7.277 1.00 12.45 C ATOM 72 CH2 TRP A 6 1.973 6.193 -7.805 1.00 75.01 C ATOM 0 H TRP A 6 6.636 4.977 -8.727 1.00 64.21 H new ATOM 0 HA TRP A 6 8.740 6.834 -9.681 1.00 75.22 H new ATOM 0 HB2 TRP A 6 6.508 8.378 -9.595 1.00 12.42 H new ATOM 0 HB3 TRP A 6 7.085 7.584 -11.046 1.00 12.42 H new ATOM 0 HD1 TRP A 6 5.597 5.620 -12.049 1.00 71.04 H new ATOM 0 HE1 TRP A 6 3.248 4.682 -11.508 1.00 4.42 H new ATOM 0 HE3 TRP A 6 4.895 7.917 -7.538 1.00 41.41 H new ATOM 0 HZ2 TRP A 6 1.380 4.921 -9.417 1.00 64.43 H new ATOM 0 HZ3 TRP A 6 2.793 7.514 -6.323 1.00 12.45 H new ATOM 0 HH2 TRP A 6 1.061 6.032 -7.249 1.00 75.01 H new ATOM 83 N ASN A 7 6.948 6.702 -6.937 1.00 23.20 N ATOM 84 CA ASN A 7 6.885 7.151 -5.551 1.00 24.32 C ATOM 85 C ASN A 7 7.826 6.333 -4.671 1.00 31.21 C ATOM 86 O ASN A 7 7.392 5.443 -3.940 1.00 14.43 O ATOM 87 CB ASN A 7 5.453 7.044 -5.023 1.00 3.11 C ATOM 88 CG ASN A 7 4.735 8.380 -5.026 1.00 21.21 C ATOM 89 OD1 ASN A 7 5.140 9.313 -5.719 1.00 10.31 O ATOM 90 ND2 ASN A 7 3.663 8.477 -4.248 1.00 71.54 N ATOM 0 H ASN A 7 6.290 5.958 -7.170 1.00 23.20 H new ATOM 0 HA ASN A 7 7.200 8.194 -5.518 1.00 24.32 H new ATOM 0 HB2 ASN A 7 4.896 6.334 -5.633 1.00 3.11 H new ATOM 0 HB3 ASN A 7 5.471 6.647 -4.008 1.00 3.11 H new ATOM 0 HD21 ASN A 7 3.139 9.351 -4.208 1.00 71.54 H new ATOM 0 HD22 ASN A 7 3.364 7.677 -3.690 1.00 71.54 H new ATOM 97 N ALA A 8 9.116 6.641 -4.747 1.00 44.12 N ATOM 98 CA ALA A 8 10.118 5.937 -3.956 1.00 60.02 C ATOM 99 C ALA A 8 10.158 6.464 -2.526 1.00 2.40 C ATOM 100 O ALA A 8 10.499 5.735 -1.594 1.00 74.13 O ATOM 101 CB ALA A 8 11.488 6.063 -4.606 1.00 50.20 C ATOM 0 H ALA A 8 9.492 7.374 -5.349 1.00 44.12 H new ATOM 0 HA ALA A 8 9.841 4.883 -3.919 1.00 60.02 H new ATOM 0 HB1 ALA A 8 12.226 5.533 -4.005 1.00 50.20 H new ATOM 0 HB2 ALA A 8 11.457 5.631 -5.606 1.00 50.20 H new ATOM 0 HB3 ALA A 8 11.763 7.115 -4.673 1.00 50.20 H new ATOM 107 N TYR A 9 9.810 7.735 -2.359 1.00 54.21 N ATOM 108 CA TYR A 9 9.809 8.361 -1.042 1.00 40.12 C ATOM 109 C TYR A 9 8.884 7.616 -0.085 1.00 70.41 C ATOM 110 O TYR A 9 9.098 7.614 1.127 1.00 64.25 O ATOM 111 CB TYR A 9 9.377 9.825 -1.150 1.00 64.41 C ATOM 112 CG TYR A 9 10.423 10.802 -0.662 1.00 31.20 C ATOM 113 CD1 TYR A 9 11.611 10.985 -1.359 1.00 74.11 C ATOM 114 CD2 TYR A 9 10.222 11.543 0.496 1.00 22.22 C ATOM 115 CE1 TYR A 9 12.569 11.876 -0.916 1.00 53.02 C ATOM 116 CE2 TYR A 9 11.174 12.437 0.946 1.00 42.32 C ATOM 117 CZ TYR A 9 12.346 12.600 0.236 1.00 12.04 C ATOM 118 OH TYR A 9 13.297 13.490 0.680 1.00 22.21 O ATOM 0 H TYR A 9 9.525 8.352 -3.119 1.00 54.21 H new ATOM 0 HA TYR A 9 10.824 8.316 -0.646 1.00 40.12 H new ATOM 0 HB2 TYR A 9 9.139 10.049 -2.190 1.00 64.41 H new ATOM 0 HB3 TYR A 9 8.462 9.968 -0.576 1.00 64.41 H new ATOM 0 HD1 TYR A 9 11.788 10.421 -2.263 1.00 74.11 H new ATOM 0 HD2 TYR A 9 9.306 11.418 1.054 1.00 22.22 H new ATOM 0 HE1 TYR A 9 13.488 12.005 -1.469 1.00 53.02 H new ATOM 0 HE2 TYR A 9 11.002 13.005 1.848 1.00 42.32 H new ATOM 0 HH TYR A 9 12.984 13.919 1.504 1.00 22.21 H new ATOM 128 N GLU A 10 7.855 6.983 -0.640 1.00 32.32 N ATOM 129 CA GLU A 10 6.896 6.233 0.164 1.00 5.31 C ATOM 130 C GLU A 10 7.528 4.959 0.716 1.00 24.22 C ATOM 131 O GLU A 10 7.654 4.790 1.929 1.00 30.45 O ATOM 132 CB GLU A 10 5.661 5.884 -0.669 1.00 24.12 C ATOM 133 CG GLU A 10 4.632 5.059 0.085 1.00 22.23 C ATOM 134 CD GLU A 10 4.172 5.729 1.365 1.00 34.23 C ATOM 135 OE1 GLU A 10 4.263 6.972 1.450 1.00 73.45 O ATOM 136 OE2 GLU A 10 3.721 5.011 2.282 1.00 13.33 O ATOM 0 H GLU A 10 7.664 6.974 -1.642 1.00 32.32 H new ATOM 0 HA GLU A 10 6.594 6.861 1.002 1.00 5.31 H new ATOM 0 HB2 GLU A 10 5.193 6.806 -1.014 1.00 24.12 H new ATOM 0 HB3 GLU A 10 5.975 5.335 -1.557 1.00 24.12 H new ATOM 0 HG2 GLU A 10 3.770 4.883 -0.559 1.00 22.23 H new ATOM 0 HG3 GLU A 10 5.057 4.084 0.322 1.00 22.23 H new ATOM 143 N CYS A 11 7.924 4.064 -0.183 1.00 41.21 N ATOM 144 CA CYS A 11 8.542 2.804 0.212 1.00 41.13 C ATOM 145 C CYS A 11 9.844 3.050 0.969 1.00 15.44 C ATOM 146 O CYS A 11 10.237 2.255 1.823 1.00 63.14 O ATOM 147 CB CYS A 11 8.812 1.937 -1.019 1.00 61.34 C ATOM 148 SG CYS A 11 8.839 0.148 -0.677 1.00 72.30 S ATOM 0 H CYS A 11 7.828 4.188 -1.191 1.00 41.21 H new ATOM 0 HA CYS A 11 7.851 2.281 0.873 1.00 41.13 H new ATOM 0 HB2 CYS A 11 8.048 2.141 -1.769 1.00 61.34 H new ATOM 0 HB3 CYS A 11 9.769 2.228 -1.452 1.00 61.34 H new ATOM 0 HG CYS A 11 9.184 -0.494 -1.753 1.00 72.30 H new ATOM 153 N ASP A 12 10.506 4.157 0.652 1.00 40.13 N ATOM 154 CA ASP A 12 11.762 4.510 1.303 1.00 63.31 C ATOM 155 C ASP A 12 11.523 4.947 2.745 1.00 41.55 C ATOM 156 O ASP A 12 11.992 4.305 3.684 1.00 14.25 O ATOM 157 CB ASP A 12 12.467 5.625 0.529 1.00 64.53 C ATOM 158 CG ASP A 12 13.624 6.225 1.303 1.00 12.43 C ATOM 159 OD1 ASP A 12 14.576 5.482 1.619 1.00 41.03 O ATOM 160 OD2 ASP A 12 13.576 7.439 1.595 1.00 41.01 O ATOM 0 H ASP A 12 10.194 4.826 -0.052 1.00 40.13 H new ATOM 0 HA ASP A 12 12.399 3.626 1.311 1.00 63.31 H new ATOM 0 HB2 ASP A 12 12.834 5.230 -0.418 1.00 64.53 H new ATOM 0 HB3 ASP A 12 11.748 6.409 0.291 1.00 64.53 H new ATOM 165 N ARG A 13 10.792 6.045 2.911 1.00 70.22 N ATOM 166 CA ARG A 13 10.493 6.570 4.238 1.00 73.34 C ATOM 167 C ARG A 13 9.799 5.516 5.095 1.00 32.44 C ATOM 168 O ARG A 13 9.843 5.573 6.325 1.00 53.23 O ATOM 169 CB ARG A 13 9.612 7.816 4.130 1.00 75.54 C ATOM 170 CG ARG A 13 10.317 9.008 3.504 1.00 12.04 C ATOM 171 CD ARG A 13 10.519 10.128 4.514 1.00 60.55 C ATOM 172 NE ARG A 13 9.368 11.025 4.574 1.00 62.33 N ATOM 173 CZ ARG A 13 9.411 12.241 5.107 1.00 64.35 C ATOM 174 NH1 ARG A 13 10.542 12.702 5.622 1.00 3.41 N ATOM 175 NH2 ARG A 13 8.322 12.998 5.124 1.00 71.11 N ATOM 0 H ARG A 13 10.396 6.588 2.143 1.00 70.22 H new ATOM 0 HA ARG A 13 11.435 6.840 4.716 1.00 73.34 H new ATOM 0 HB2 ARG A 13 8.728 7.576 3.539 1.00 75.54 H new ATOM 0 HB3 ARG A 13 9.264 8.092 5.125 1.00 75.54 H new ATOM 0 HG2 ARG A 13 11.283 8.694 3.108 1.00 12.04 H new ATOM 0 HG3 ARG A 13 9.732 9.377 2.662 1.00 12.04 H new ATOM 0 HD2 ARG A 13 10.696 9.699 5.500 1.00 60.55 H new ATOM 0 HD3 ARG A 13 11.410 10.698 4.250 1.00 60.55 H new ATOM 0 HE ARG A 13 8.483 10.700 4.185 1.00 62.33 H new ATOM 0 HH11 ARG A 13 11.381 12.123 5.610 1.00 3.41 H new ATOM 0 HH12 ARG A 13 10.573 13.636 6.031 1.00 3.41 H new ATOM 0 HH21 ARG A 13 7.450 12.647 4.728 1.00 71.11 H new ATOM 0 HH22 ARG A 13 8.356 13.932 5.534 1.00 71.11 H new ATOM 189 N HIS A 14 9.158 4.554 4.439 1.00 61.42 N ATOM 190 CA HIS A 14 8.455 3.486 5.141 1.00 13.22 C ATOM 191 C HIS A 14 9.396 2.745 6.086 1.00 10.53 C ATOM 192 O HIS A 14 9.040 2.447 7.227 1.00 55.34 O ATOM 193 CB HIS A 14 7.842 2.506 4.141 1.00 63.34 C ATOM 194 CG HIS A 14 7.170 1.333 4.786 1.00 65.12 C ATOM 195 ND1 HIS A 14 5.806 1.253 4.966 1.00 12.05 N ATOM 196 CD2 HIS A 14 7.683 0.187 5.293 1.00 43.42 C ATOM 197 CE1 HIS A 14 5.508 0.110 5.558 1.00 24.03 C ATOM 198 NE2 HIS A 14 6.630 -0.555 5.767 1.00 62.52 N ATOM 0 H HIS A 14 9.111 4.492 3.422 1.00 61.42 H new ATOM 0 HA HIS A 14 7.657 3.937 5.731 1.00 13.22 H new ATOM 0 HB2 HIS A 14 7.116 3.036 3.524 1.00 63.34 H new ATOM 0 HB3 HIS A 14 8.624 2.144 3.473 1.00 63.34 H new ATOM 0 HD2 HIS A 14 8.726 -0.091 5.319 1.00 43.42 H new ATOM 0 HE1 HIS A 14 4.516 -0.224 5.825 1.00 24.03 H new ATOM 0 HE2 HIS A 14 6.702 -1.471 6.209 1.00 62.52 H new ATOM 206 N CYS A 15 10.599 2.451 5.605 1.00 72.44 N ATOM 207 CA CYS A 15 11.591 1.744 6.405 1.00 23.30 C ATOM 208 C CYS A 15 12.470 2.726 7.174 1.00 12.31 C ATOM 209 O CYS A 15 12.899 2.448 8.294 1.00 74.51 O ATOM 210 CB CYS A 15 12.461 0.857 5.511 1.00 14.20 C ATOM 211 SG CYS A 15 11.526 -0.385 4.562 1.00 72.15 S ATOM 0 H CYS A 15 10.910 2.692 4.664 1.00 72.44 H new ATOM 0 HA CYS A 15 11.062 1.117 7.123 1.00 23.30 H new ATOM 0 HB2 CYS A 15 13.013 1.490 4.816 1.00 14.20 H new ATOM 0 HB3 CYS A 15 13.198 0.346 6.131 1.00 14.20 H new ATOM 0 HG CYS A 15 12.279 -0.866 3.618 1.00 72.15 H new ATOM 216 N VAL A 16 12.734 3.878 6.565 1.00 74.12 N ATOM 217 CA VAL A 16 13.559 4.903 7.192 1.00 65.12 C ATOM 218 C VAL A 16 13.069 5.218 8.600 1.00 12.42 C ATOM 219 O VAL A 16 13.853 5.589 9.474 1.00 62.34 O ATOM 220 CB VAL A 16 13.571 6.200 6.361 1.00 11.03 C ATOM 221 CG1 VAL A 16 14.449 7.251 7.024 1.00 35.20 C ATOM 222 CG2 VAL A 16 14.040 5.919 4.942 1.00 45.31 C ATOM 0 H VAL A 16 12.388 4.124 5.638 1.00 74.12 H new ATOM 0 HA VAL A 16 14.572 4.505 7.245 1.00 65.12 H new ATOM 0 HB VAL A 16 12.554 6.589 6.312 1.00 11.03 H new ATOM 0 HG11 VAL A 16 14.445 8.160 6.423 1.00 35.20 H new ATOM 0 HG12 VAL A 16 14.063 7.472 8.019 1.00 35.20 H new ATOM 0 HG13 VAL A 16 15.469 6.874 7.106 1.00 35.20 H new ATOM 0 HG21 VAL A 16 14.042 6.846 4.369 1.00 45.31 H new ATOM 0 HG22 VAL A 16 15.048 5.506 4.967 1.00 45.31 H new ATOM 0 HG23 VAL A 16 13.366 5.203 4.471 1.00 45.31 H new ATOM 232 N SER A 17 11.765 5.069 8.814 1.00 25.33 N ATOM 233 CA SER A 17 11.169 5.341 10.117 1.00 75.14 C ATOM 234 C SER A 17 11.462 4.208 11.096 1.00 54.41 C ATOM 235 O SER A 17 11.670 4.440 12.287 1.00 23.31 O ATOM 236 CB SER A 17 9.657 5.532 9.978 1.00 10.44 C ATOM 237 OG SER A 17 9.101 6.074 11.164 1.00 31.31 O ATOM 0 H SER A 17 11.102 4.762 8.102 1.00 25.33 H new ATOM 0 HA SER A 17 11.611 6.258 10.508 1.00 75.14 H new ATOM 0 HB2 SER A 17 9.446 6.194 9.138 1.00 10.44 H new ATOM 0 HB3 SER A 17 9.185 4.575 9.756 1.00 10.44 H new ATOM 0 HG SER A 17 8.134 6.188 11.050 1.00 31.31 H new ATOM 243 N LYS A 18 11.476 2.982 10.585 1.00 33.11 N ATOM 244 CA LYS A 18 11.744 1.811 11.412 1.00 41.22 C ATOM 245 C LYS A 18 13.205 1.778 11.850 1.00 13.02 C ATOM 246 O LYS A 18 13.518 1.378 12.971 1.00 54.51 O ATOM 247 CB LYS A 18 11.401 0.531 10.646 1.00 1.24 C ATOM 248 CG LYS A 18 9.930 0.159 10.712 1.00 20.34 C ATOM 249 CD LYS A 18 9.183 0.616 9.471 1.00 72.33 C ATOM 250 CE LYS A 18 8.330 -0.502 8.891 1.00 54.02 C ATOM 251 NZ LYS A 18 7.063 -0.686 9.653 1.00 44.53 N ATOM 0 H LYS A 18 11.305 2.773 9.601 1.00 33.11 H new ATOM 0 HA LYS A 18 11.117 1.874 12.302 1.00 41.22 H new ATOM 0 HB2 LYS A 18 11.690 0.654 9.602 1.00 1.24 H new ATOM 0 HB3 LYS A 18 11.994 -0.292 11.046 1.00 1.24 H new ATOM 0 HG2 LYS A 18 9.831 -0.921 10.820 1.00 20.34 H new ATOM 0 HG3 LYS A 18 9.479 0.610 11.596 1.00 20.34 H new ATOM 0 HD2 LYS A 18 8.549 1.467 9.719 1.00 72.33 H new ATOM 0 HD3 LYS A 18 9.896 0.958 8.721 1.00 72.33 H new ATOM 0 HE2 LYS A 18 8.098 -0.279 7.850 1.00 54.02 H new ATOM 0 HE3 LYS A 18 8.897 -1.433 8.899 1.00 54.02 H new ATOM 0 HZ1 LYS A 18 6.510 -1.457 9.226 1.00 44.53 H new ATOM 0 HZ2 LYS A 18 7.284 -0.924 10.641 1.00 44.53 H new ATOM 0 HZ3 LYS A 18 6.510 0.194 9.624 1.00 44.53 H new ATOM 265 N GLY A 19 14.095 2.202 10.959 1.00 44.14 N ATOM 266 CA GLY A 19 15.512 2.214 11.273 1.00 21.22 C ATOM 267 C GLY A 19 16.376 1.903 10.067 1.00 4.33 C ATOM 268 O GLY A 19 17.424 2.520 9.870 1.00 32.22 O ATOM 0 H GLY A 19 13.860 2.538 10.025 1.00 44.14 H new ATOM 0 HA2 GLY A 19 15.785 3.192 11.669 1.00 21.22 H new ATOM 0 HA3 GLY A 19 15.713 1.485 12.058 1.00 21.22 H new ATOM 272 N TYR A 20 15.939 0.944 9.259 1.00 12.32 N ATOM 273 CA TYR A 20 16.682 0.550 8.068 1.00 10.03 C ATOM 274 C TYR A 20 17.010 1.764 7.204 1.00 30.21 C ATOM 275 O TYR A 20 16.428 2.836 7.371 1.00 3.44 O ATOM 276 CB TYR A 20 15.880 -0.467 7.255 1.00 64.52 C ATOM 277 CG TYR A 20 15.367 -1.629 8.075 1.00 14.13 C ATOM 278 CD1 TYR A 20 16.227 -2.626 8.518 1.00 32.40 C ATOM 279 CD2 TYR A 20 14.021 -1.730 8.407 1.00 2.51 C ATOM 280 CE1 TYR A 20 15.762 -3.690 9.267 1.00 11.24 C ATOM 281 CE2 TYR A 20 13.548 -2.789 9.157 1.00 12.52 C ATOM 282 CZ TYR A 20 14.422 -3.766 9.585 1.00 72.12 C ATOM 283 OH TYR A 20 13.954 -4.823 10.331 1.00 72.40 O ATOM 0 H TYR A 20 15.074 0.425 9.407 1.00 12.32 H new ATOM 0 HA TYR A 20 17.618 0.092 8.389 1.00 10.03 H new ATOM 0 HB2 TYR A 20 15.035 0.039 6.789 1.00 64.52 H new ATOM 0 HB3 TYR A 20 16.506 -0.850 6.449 1.00 64.52 H new ATOM 0 HD1 TYR A 20 17.277 -2.568 8.273 1.00 32.40 H new ATOM 0 HD2 TYR A 20 13.333 -0.967 8.073 1.00 2.51 H new ATOM 0 HE1 TYR A 20 16.444 -4.458 9.602 1.00 11.24 H new ATOM 0 HE2 TYR A 20 12.499 -2.852 9.407 1.00 12.52 H new ATOM 0 HH TYR A 20 12.988 -4.725 10.467 1.00 72.40 H new ATOM 293 N THR A 21 17.947 1.587 6.278 1.00 72.35 N ATOM 294 CA THR A 21 18.354 2.666 5.386 1.00 20.44 C ATOM 295 C THR A 21 17.169 3.195 4.587 1.00 41.13 C ATOM 296 O THR A 21 17.123 4.372 4.232 1.00 1.35 O ATOM 297 CB THR A 21 19.452 2.204 4.410 1.00 23.42 C ATOM 298 OG1 THR A 21 19.987 3.330 3.706 1.00 60.12 O ATOM 299 CG2 THR A 21 18.902 1.192 3.416 1.00 23.12 C ATOM 0 H THR A 21 18.439 0.706 6.126 1.00 72.35 H new ATOM 0 HA THR A 21 18.750 3.464 6.015 1.00 20.44 H new ATOM 0 HB THR A 21 20.244 1.728 4.988 1.00 23.42 H new ATOM 0 HG1 THR A 21 20.686 3.028 3.089 1.00 60.12 H new ATOM 0 HG21 THR A 21 19.696 0.880 2.737 1.00 23.12 H new ATOM 0 HG22 THR A 21 18.523 0.323 3.954 1.00 23.12 H new ATOM 0 HG23 THR A 21 18.093 1.646 2.844 1.00 23.12 H new ATOM 307 N GLY A 22 16.211 2.317 4.306 1.00 52.24 N ATOM 308 CA GLY A 22 15.038 2.716 3.550 1.00 71.12 C ATOM 309 C GLY A 22 14.539 1.618 2.631 1.00 3.12 C ATOM 310 O GLY A 22 15.319 0.792 2.159 1.00 2.10 O ATOM 0 H GLY A 22 16.226 1.337 4.588 1.00 52.24 H new ATOM 0 HA2 GLY A 22 14.243 2.997 4.241 1.00 71.12 H new ATOM 0 HA3 GLY A 22 15.274 3.601 2.959 1.00 71.12 H new ATOM 314 N GLY A 23 13.234 1.608 2.378 1.00 31.50 N ATOM 315 CA GLY A 23 12.654 0.597 1.512 1.00 3.24 C ATOM 316 C GLY A 23 12.672 1.005 0.053 1.00 64.24 C ATOM 317 O GLY A 23 12.106 2.032 -0.319 1.00 21.21 O ATOM 0 H GLY A 23 12.568 2.281 2.757 1.00 31.50 H new ATOM 0 HA2 GLY A 23 13.202 -0.338 1.632 1.00 3.24 H new ATOM 0 HA3 GLY A 23 11.626 0.405 1.820 1.00 3.24 H new ATOM 321 N ASN A 24 13.326 0.199 -0.777 1.00 65.53 N ATOM 322 CA ASN A 24 13.418 0.482 -2.205 1.00 1.31 C ATOM 323 C ASN A 24 12.857 -0.674 -3.027 1.00 21.34 C ATOM 324 O ASN A 24 12.948 -1.836 -2.627 1.00 50.42 O ATOM 325 CB ASN A 24 14.872 0.746 -2.601 1.00 41.13 C ATOM 326 CG ASN A 24 15.672 1.380 -1.479 1.00 74.50 C ATOM 327 OD1 ASN A 24 16.761 0.917 -1.140 1.00 70.12 O ATOM 328 ND2 ASN A 24 15.132 2.444 -0.896 1.00 62.13 N ATOM 0 H ASN A 24 13.800 -0.656 -0.485 1.00 65.53 H new ATOM 0 HA ASN A 24 12.824 1.372 -2.412 1.00 1.31 H new ATOM 0 HB2 ASN A 24 15.342 -0.193 -2.893 1.00 41.13 H new ATOM 0 HB3 ASN A 24 14.895 1.399 -3.474 1.00 41.13 H new ATOM 0 HD21 ASN A 24 15.623 2.912 -0.134 1.00 62.13 H new ATOM 0 HD22 ASN A 24 14.227 2.793 -1.210 1.00 62.13 H new ATOM 335 N CYS A 25 12.277 -0.349 -4.177 1.00 43.11 N ATOM 336 CA CYS A 25 11.701 -1.359 -5.056 1.00 63.13 C ATOM 337 C CYS A 25 12.592 -1.593 -6.273 1.00 52.22 C ATOM 338 O CYS A 25 13.153 -0.652 -6.834 1.00 44.31 O ATOM 339 CB CYS A 25 10.303 -0.934 -5.508 1.00 74.41 C ATOM 340 SG CYS A 25 9.217 -0.388 -4.151 1.00 51.22 S ATOM 0 H CYS A 25 12.193 0.607 -4.522 1.00 43.11 H new ATOM 0 HA CYS A 25 11.627 -2.292 -4.497 1.00 63.13 H new ATOM 0 HB2 CYS A 25 10.397 -0.124 -6.232 1.00 74.41 H new ATOM 0 HB3 CYS A 25 9.830 -1.769 -6.024 1.00 74.41 H new ATOM 345 N ARG A 26 12.715 -2.853 -6.676 1.00 24.33 N ATOM 346 CA ARG A 26 13.538 -3.211 -7.825 1.00 71.11 C ATOM 347 C ARG A 26 12.893 -4.340 -8.624 1.00 45.14 C ATOM 348 O ARG A 26 11.757 -4.730 -8.361 1.00 71.33 O ATOM 349 CB ARG A 26 14.936 -3.630 -7.368 1.00 5.42 C ATOM 350 CG ARG A 26 15.560 -2.674 -6.364 1.00 22.34 C ATOM 351 CD ARG A 26 17.077 -2.662 -6.474 1.00 52.11 C ATOM 352 NE ARG A 26 17.722 -2.742 -5.166 1.00 74.12 N ATOM 353 CZ ARG A 26 19.018 -2.979 -4.999 1.00 40.33 C ATOM 354 NH1 ARG A 26 19.804 -3.157 -6.052 1.00 52.23 N ATOM 355 NH2 ARG A 26 19.531 -3.037 -3.777 1.00 0.11 N ATOM 0 H ARG A 26 12.255 -3.643 -6.224 1.00 24.33 H new ATOM 0 HA ARG A 26 13.621 -2.335 -8.468 1.00 71.11 H new ATOM 0 HB2 ARG A 26 14.881 -4.624 -6.925 1.00 5.42 H new ATOM 0 HB3 ARG A 26 15.587 -3.705 -8.239 1.00 5.42 H new ATOM 0 HG2 ARG A 26 15.174 -1.668 -6.530 1.00 22.34 H new ATOM 0 HG3 ARG A 26 15.270 -2.965 -5.354 1.00 22.34 H new ATOM 0 HD2 ARG A 26 17.402 -3.500 -7.090 1.00 52.11 H new ATOM 0 HD3 ARG A 26 17.396 -1.751 -6.980 1.00 52.11 H new ATOM 0 HE ARG A 26 17.145 -2.609 -4.335 1.00 74.12 H new ATOM 0 HH11 ARG A 26 19.414 -3.112 -6.993 1.00 52.23 H new ATOM 0 HH12 ARG A 26 20.799 -3.339 -5.921 1.00 52.23 H new ATOM 0 HH21 ARG A 26 18.930 -2.900 -2.964 1.00 0.11 H new ATOM 0 HH22 ARG A 26 20.527 -3.219 -3.650 1.00 0.11 H new ATOM 369 N GLY A 27 13.628 -4.860 -9.603 1.00 4.01 N ATOM 370 CA GLY A 27 13.112 -5.938 -10.426 1.00 0.10 C ATOM 371 C GLY A 27 13.509 -7.305 -9.907 1.00 23.45 C ATOM 372 O GLY A 27 13.628 -8.260 -10.675 1.00 43.33 O ATOM 0 H GLY A 27 14.571 -4.554 -9.840 1.00 4.01 H new ATOM 0 HA2 GLY A 27 12.025 -5.870 -10.468 1.00 0.10 H new ATOM 0 HA3 GLY A 27 13.478 -5.820 -11.446 1.00 0.10 H new ATOM 376 N LYS A 28 13.717 -7.402 -8.598 1.00 1.13 N ATOM 377 CA LYS A 28 14.104 -8.662 -7.975 1.00 21.21 C ATOM 378 C LYS A 28 13.150 -9.783 -8.376 1.00 44.13 C ATOM 379 O LYS A 28 13.571 -10.920 -8.593 1.00 35.04 O ATOM 380 CB LYS A 28 14.125 -8.517 -6.452 1.00 13.24 C ATOM 381 CG LYS A 28 12.888 -7.838 -5.889 1.00 0.13 C ATOM 382 CD LYS A 28 13.238 -6.538 -5.183 1.00 73.33 C ATOM 383 CE LYS A 28 14.156 -6.779 -3.995 1.00 44.31 C ATOM 384 NZ LYS A 28 13.625 -7.833 -3.087 1.00 53.42 N ATOM 0 H LYS A 28 13.624 -6.622 -7.948 1.00 1.13 H new ATOM 0 HA LYS A 28 15.105 -8.918 -8.323 1.00 21.21 H new ATOM 0 HB2 LYS A 28 14.223 -9.505 -6.003 1.00 13.24 H new ATOM 0 HB3 LYS A 28 15.007 -7.946 -6.162 1.00 13.24 H new ATOM 0 HG2 LYS A 28 12.183 -7.637 -6.696 1.00 0.13 H new ATOM 0 HG3 LYS A 28 12.389 -8.510 -5.190 1.00 0.13 H new ATOM 0 HD2 LYS A 28 13.721 -5.860 -5.886 1.00 73.33 H new ATOM 0 HD3 LYS A 28 12.324 -6.049 -4.845 1.00 73.33 H new ATOM 0 HE2 LYS A 28 15.143 -7.072 -4.353 1.00 44.31 H new ATOM 0 HE3 LYS A 28 14.281 -5.850 -3.439 1.00 44.31 H new ATOM 0 HZ1 LYS A 28 14.253 -7.931 -2.264 1.00 53.42 H new ATOM 0 HZ2 LYS A 28 12.673 -7.566 -2.765 1.00 53.42 H new ATOM 0 HZ3 LYS A 28 13.578 -8.738 -3.596 1.00 53.42 H new ATOM 398 N ILE A 29 11.867 -9.454 -8.475 1.00 72.23 N ATOM 399 CA ILE A 29 10.855 -10.433 -8.853 1.00 61.04 C ATOM 400 C ILE A 29 9.652 -9.757 -9.503 1.00 64.43 C ATOM 401 O ILE A 29 8.552 -9.761 -8.951 1.00 61.22 O ATOM 402 CB ILE A 29 10.377 -11.247 -7.637 1.00 30.33 C ATOM 403 CG1 ILE A 29 10.100 -10.320 -6.452 1.00 4.23 C ATOM 404 CG2 ILE A 29 11.411 -12.299 -7.263 1.00 44.44 C ATOM 405 CD1 ILE A 29 8.820 -10.646 -5.715 1.00 41.01 C ATOM 0 H ILE A 29 11.503 -8.517 -8.299 1.00 72.23 H new ATOM 0 HA ILE A 29 11.322 -11.108 -9.571 1.00 61.04 H new ATOM 0 HB ILE A 29 9.450 -11.755 -7.901 1.00 30.33 H new ATOM 0 HG12 ILE A 29 10.936 -10.376 -5.754 1.00 4.23 H new ATOM 0 HG13 ILE A 29 10.052 -9.291 -6.809 1.00 4.23 H new ATOM 0 HG21 ILE A 29 11.058 -12.866 -6.402 1.00 44.44 H new ATOM 0 HG22 ILE A 29 11.563 -12.975 -8.105 1.00 44.44 H new ATOM 0 HG23 ILE A 29 12.353 -11.811 -7.015 1.00 44.44 H new ATOM 0 HD11 ILE A 29 8.689 -9.948 -4.888 1.00 41.01 H new ATOM 0 HD12 ILE A 29 7.975 -10.562 -6.398 1.00 41.01 H new ATOM 0 HD13 ILE A 29 8.873 -11.663 -5.327 1.00 41.01 H new ATOM 417 N ARG A 30 9.870 -9.180 -10.680 1.00 53.43 N ATOM 418 CA ARG A 30 8.803 -8.500 -11.406 1.00 64.43 C ATOM 419 C ARG A 30 8.297 -7.292 -10.624 1.00 33.32 C ATOM 420 O ARG A 30 7.108 -7.190 -10.324 1.00 55.14 O ATOM 421 CB ARG A 30 7.648 -9.465 -11.680 1.00 23.55 C ATOM 422 CG ARG A 30 8.094 -10.806 -12.240 1.00 43.15 C ATOM 423 CD ARG A 30 7.772 -11.945 -11.286 1.00 14.54 C ATOM 424 NE ARG A 30 6.367 -12.339 -11.359 1.00 65.32 N ATOM 425 CZ ARG A 30 5.759 -13.067 -10.430 1.00 21.45 C ATOM 426 NH1 ARG A 30 6.428 -13.477 -9.361 1.00 22.51 N ATOM 427 NH2 ARG A 30 4.478 -13.386 -10.568 1.00 25.25 N ATOM 0 H ARG A 30 10.775 -9.169 -11.151 1.00 53.43 H new ATOM 0 HA ARG A 30 9.209 -8.152 -12.356 1.00 64.43 H new ATOM 0 HB2 ARG A 30 7.098 -9.632 -10.754 1.00 23.55 H new ATOM 0 HB3 ARG A 30 6.956 -9.000 -12.382 1.00 23.55 H new ATOM 0 HG2 ARG A 30 7.604 -10.983 -13.197 1.00 43.15 H new ATOM 0 HG3 ARG A 30 9.167 -10.783 -12.431 1.00 43.15 H new ATOM 0 HD2 ARG A 30 8.402 -12.803 -11.520 1.00 14.54 H new ATOM 0 HD3 ARG A 30 8.011 -11.643 -10.266 1.00 14.54 H new ATOM 0 HE ARG A 30 5.823 -12.038 -12.168 1.00 65.32 H new ATOM 0 HH11 ARG A 30 7.412 -13.233 -9.251 1.00 22.51 H new ATOM 0 HH12 ARG A 30 5.958 -14.036 -8.649 1.00 22.51 H new ATOM 0 HH21 ARG A 30 3.960 -13.072 -11.388 1.00 25.25 H new ATOM 0 HH22 ARG A 30 4.012 -13.945 -9.854 1.00 25.25 H new ATOM 441 N GLN A 31 9.208 -6.382 -10.296 1.00 54.42 N ATOM 442 CA GLN A 31 8.853 -5.182 -9.548 1.00 14.25 C ATOM 443 C GLN A 31 8.349 -5.539 -8.153 1.00 75.32 C ATOM 444 O GLN A 31 7.247 -6.067 -7.995 1.00 62.45 O ATOM 445 CB GLN A 31 7.786 -4.383 -10.299 1.00 62.10 C ATOM 446 CG GLN A 31 8.095 -4.195 -11.776 1.00 32.24 C ATOM 447 CD GLN A 31 7.139 -4.957 -12.673 1.00 3.20 C ATOM 448 OE1 GLN A 31 7.521 -5.933 -13.319 1.00 31.32 O ATOM 449 NE2 GLN A 31 5.888 -4.513 -12.718 1.00 24.51 N ATOM 0 H GLN A 31 10.197 -6.453 -10.536 1.00 54.42 H new ATOM 0 HA GLN A 31 9.750 -4.571 -9.446 1.00 14.25 H new ATOM 0 HB2 GLN A 31 6.826 -4.890 -10.199 1.00 62.10 H new ATOM 0 HB3 GLN A 31 7.680 -3.404 -9.831 1.00 62.10 H new ATOM 0 HG2 GLN A 31 8.049 -3.134 -12.021 1.00 32.24 H new ATOM 0 HG3 GLN A 31 9.115 -4.524 -11.975 1.00 32.24 H new ATOM 0 HE21 GLN A 31 5.615 -3.700 -12.166 1.00 24.51 H new ATOM 0 HE22 GLN A 31 5.200 -4.985 -13.305 1.00 24.51 H new ATOM 458 N THR A 32 9.162 -5.249 -7.143 1.00 11.45 N ATOM 459 CA THR A 32 8.799 -5.541 -5.761 1.00 44.35 C ATOM 460 C THR A 32 9.590 -4.671 -4.790 1.00 74.40 C ATOM 461 O THR A 32 10.743 -4.326 -5.047 1.00 42.12 O ATOM 462 CB THR A 32 9.041 -7.023 -5.419 1.00 34.01 C ATOM 463 OG1 THR A 32 8.312 -7.860 -6.324 1.00 12.21 O ATOM 464 CG2 THR A 32 8.617 -7.324 -3.989 1.00 52.22 C ATOM 0 H THR A 32 10.077 -4.812 -7.255 1.00 11.45 H new ATOM 0 HA THR A 32 7.736 -5.321 -5.659 1.00 44.35 H new ATOM 0 HB THR A 32 10.107 -7.226 -5.516 1.00 34.01 H new ATOM 0 HG1 THR A 32 7.598 -7.339 -6.748 1.00 12.21 H new ATOM 0 HG21 THR A 32 8.797 -8.376 -3.770 1.00 52.22 H new ATOM 0 HG22 THR A 32 9.194 -6.706 -3.301 1.00 52.22 H new ATOM 0 HG23 THR A 32 7.556 -7.105 -3.870 1.00 52.22 H new ATOM 472 N CYS A 33 8.962 -4.321 -3.672 1.00 42.13 N ATOM 473 CA CYS A 33 9.607 -3.492 -2.661 1.00 55.30 C ATOM 474 C CYS A 33 10.450 -4.343 -1.716 1.00 52.11 C ATOM 475 O CYS A 33 10.148 -5.514 -1.481 1.00 42.43 O ATOM 476 CB CYS A 33 8.557 -2.714 -1.865 1.00 12.12 C ATOM 477 SG CYS A 33 9.115 -1.074 -1.302 1.00 3.20 S ATOM 0 H CYS A 33 8.007 -4.599 -3.444 1.00 42.13 H new ATOM 0 HA CYS A 33 10.264 -2.787 -3.170 1.00 55.30 H new ATOM 0 HB2 CYS A 33 7.667 -2.591 -2.482 1.00 12.12 H new ATOM 0 HB3 CYS A 33 8.264 -3.304 -0.997 1.00 12.12 H new ATOM 0 HG CYS A 33 8.102 -0.410 -0.829 1.00 3.20 H new ATOM 482 N HIS A 34 11.508 -3.746 -1.176 1.00 60.43 N ATOM 483 CA HIS A 34 12.395 -4.449 -0.256 1.00 60.00 C ATOM 484 C HIS A 34 13.202 -3.461 0.581 1.00 32.45 C ATOM 485 O HIS A 34 13.717 -2.469 0.065 1.00 33.03 O ATOM 486 CB HIS A 34 13.339 -5.371 -1.028 1.00 61.12 C ATOM 487 CG HIS A 34 13.924 -6.466 -0.191 1.00 24.31 C ATOM 488 ND1 HIS A 34 13.160 -7.444 0.411 1.00 43.21 N ATOM 489 CD2 HIS A 34 15.208 -6.736 0.142 1.00 22.22 C ATOM 490 CE1 HIS A 34 13.949 -8.266 1.079 1.00 34.53 C ATOM 491 NE2 HIS A 34 15.197 -7.859 0.932 1.00 35.41 N ATOM 0 H HIS A 34 11.772 -2.778 -1.360 1.00 60.43 H new ATOM 0 HA HIS A 34 11.781 -5.050 0.414 1.00 60.00 H new ATOM 0 HB2 HIS A 34 12.798 -5.814 -1.864 1.00 61.12 H new ATOM 0 HB3 HIS A 34 14.149 -4.776 -1.451 1.00 61.12 H new ATOM 0 HD2 HIS A 34 16.079 -6.173 -0.158 1.00 22.22 H new ATOM 0 HE1 HIS A 34 13.628 -9.125 1.649 1.00 34.53 H new ATOM 0 HE2 HIS A 34 16.019 -8.306 1.339 1.00 35.41 H new ATOM 499 N CYS A 35 13.307 -3.739 1.877 1.00 63.34 N ATOM 500 CA CYS A 35 14.050 -2.876 2.787 1.00 51.54 C ATOM 501 C CYS A 35 15.418 -3.470 3.106 1.00 64.32 C ATOM 502 O CYS A 35 15.541 -4.667 3.367 1.00 22.23 O ATOM 503 CB CYS A 35 13.260 -2.662 4.079 1.00 20.54 C ATOM 504 SG CYS A 35 11.743 -1.675 3.870 1.00 24.30 S ATOM 0 H CYS A 35 12.886 -4.556 2.320 1.00 63.34 H new ATOM 0 HA CYS A 35 14.198 -1.914 2.296 1.00 51.54 H new ATOM 0 HB2 CYS A 35 12.994 -3.634 4.494 1.00 20.54 H new ATOM 0 HB3 CYS A 35 13.903 -2.169 4.808 1.00 20.54 H new ATOM 0 HG CYS A 35 11.621 -0.851 4.868 1.00 24.30 H new ATOM 509 N TYR A 36 16.444 -2.626 3.083 1.00 71.32 N ATOM 510 CA TYR A 36 17.804 -3.068 3.367 1.00 31.14 C ATOM 511 C TYR A 36 18.699 -1.884 3.719 1.00 0.23 C ATOM 512 O TYR A 36 18.929 -1.594 4.892 1.00 13.12 O ATOM 513 CB TYR A 36 18.381 -3.818 2.166 1.00 71.52 C ATOM 514 CG TYR A 36 18.761 -2.916 1.014 1.00 53.12 C ATOM 515 CD1 TYR A 36 17.800 -2.445 0.128 1.00 74.32 C ATOM 516 CD2 TYR A 36 20.081 -2.533 0.812 1.00 1.11 C ATOM 517 CE1 TYR A 36 18.142 -1.621 -0.927 1.00 25.25 C ATOM 518 CE2 TYR A 36 20.433 -1.708 -0.239 1.00 10.23 C ATOM 519 CZ TYR A 36 19.460 -1.255 -1.105 1.00 62.14 C ATOM 520 OH TYR A 36 19.806 -0.433 -2.154 1.00 34.14 O ATOM 0 H TYR A 36 16.359 -1.632 2.871 1.00 71.32 H new ATOM 0 HA TYR A 36 17.768 -3.741 4.224 1.00 31.14 H new ATOM 0 HB2 TYR A 36 19.261 -4.376 2.485 1.00 71.52 H new ATOM 0 HB3 TYR A 36 17.650 -4.548 1.819 1.00 71.52 H new ATOM 0 HD1 TYR A 36 16.767 -2.728 0.266 1.00 74.32 H new ATOM 0 HD2 TYR A 36 20.845 -2.886 1.488 1.00 1.11 H new ATOM 0 HE1 TYR A 36 17.382 -1.266 -1.608 1.00 25.25 H new ATOM 0 HE2 TYR A 36 21.464 -1.420 -0.381 1.00 10.23 H new ATOM 0 HH TYR A 36 20.772 -0.270 -2.137 1.00 34.14 H new