USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=9 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 15 CYS SG : rot 175:sc= -23.4! USER MOD Set 1.2: A 35 CYS SG : rot -135:sc= -21.1! USER MOD Single : A 7 ASN : amide:sc= -1.58 K(o=-1.6,f=-3) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.2) 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= -1.44 X(o=-1.4,f=-1.8!) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= -0.225 (180deg=-0.779) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.052 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.238 2.841 -4.142 1.00 14.14 N ATOM 29 CA GLY A 3 4.460 3.562 -4.446 1.00 31.12 C ATOM 30 C GLY A 3 5.651 2.639 -4.611 1.00 3.44 C ATOM 31 O GLY A 3 5.789 1.655 -3.884 1.00 21.02 O ATOM 0 HA2 GLY A 3 4.321 4.138 -5.361 1.00 31.12 H new ATOM 0 HA3 GLY A 3 4.665 4.276 -3.648 1.00 31.12 H new ATOM 35 N CYS A 4 6.515 2.956 -5.570 1.00 14.12 N ATOM 36 CA CYS A 4 7.700 2.148 -5.830 1.00 74.23 C ATOM 37 C CYS A 4 8.499 2.715 -7.000 1.00 54.10 C ATOM 38 O CYS A 4 9.662 3.093 -6.864 1.00 3.30 O ATOM 39 CB CYS A 4 7.301 0.700 -6.125 1.00 53.50 C ATOM 40 SG CYS A 4 7.810 -0.487 -4.841 1.00 35.30 S ATOM 0 H CYS A 4 6.416 3.767 -6.180 1.00 14.12 H new ATOM 0 HA CYS A 4 8.327 2.171 -4.939 1.00 74.23 H new ATOM 0 HB2 CYS A 4 6.219 0.649 -6.243 1.00 53.50 H new ATOM 0 HB3 CYS A 4 7.740 0.400 -7.077 1.00 53.50 H new ATOM 45 N PRO A 5 7.860 2.776 -8.178 1.00 42.41 N ATOM 46 CA PRO A 5 8.492 3.297 -9.394 1.00 74.35 C ATOM 47 C PRO A 5 8.722 4.803 -9.330 1.00 34.35 C ATOM 48 O PRO A 5 9.801 5.290 -9.666 1.00 53.11 O ATOM 49 CB PRO A 5 7.480 2.957 -10.492 1.00 42.01 C ATOM 50 CG PRO A 5 6.170 2.873 -9.788 1.00 3.05 C ATOM 51 CD PRO A 5 6.473 2.343 -8.413 1.00 54.12 C ATOM 0 HA PRO A 5 9.480 2.866 -9.556 1.00 74.35 H new ATOM 0 HB2 PRO A 5 7.464 3.723 -11.267 1.00 42.01 H new ATOM 0 HB3 PRO A 5 7.728 2.015 -10.981 1.00 42.01 H new ATOM 0 HG2 PRO A 5 5.693 3.852 -9.733 1.00 3.05 H new ATOM 0 HG3 PRO A 5 5.483 2.213 -10.318 1.00 3.05 H new ATOM 0 HD2 PRO A 5 5.793 2.752 -7.666 1.00 54.12 H new ATOM 0 HD3 PRO A 5 6.378 1.258 -8.371 1.00 54.12 H new ATOM 59 N TRP A 6 7.702 5.534 -8.895 1.00 33.32 N ATOM 60 CA TRP A 6 7.794 6.985 -8.786 1.00 13.35 C ATOM 61 C TRP A 6 7.555 7.439 -7.350 1.00 3.33 C ATOM 62 O TRP A 6 8.139 8.422 -6.895 1.00 54.42 O ATOM 63 CB TRP A 6 6.783 7.653 -9.719 1.00 74.32 C ATOM 64 CG TRP A 6 5.608 6.780 -10.044 1.00 42.13 C ATOM 65 CD1 TRP A 6 5.447 6.003 -11.156 1.00 42.41 C ATOM 66 CD2 TRP A 6 4.431 6.597 -9.251 1.00 12.15 C ATOM 67 NE1 TRP A 6 4.240 5.349 -11.101 1.00 64.42 N ATOM 68 CE2 TRP A 6 3.598 5.695 -9.942 1.00 4.11 C ATOM 69 CE3 TRP A 6 4.000 7.105 -8.022 1.00 54.44 C ATOM 70 CZ2 TRP A 6 2.361 5.294 -9.445 1.00 22.01 C ATOM 71 CZ3 TRP A 6 2.771 6.707 -7.531 1.00 23.53 C ATOM 72 CH2 TRP A 6 1.964 5.808 -8.240 1.00 60.53 C ATOM 0 H TRP A 6 6.802 5.146 -8.612 1.00 33.32 H new ATOM 0 HA TRP A 6 8.801 7.283 -9.080 1.00 13.35 H new ATOM 0 HB2 TRP A 6 6.426 8.573 -9.257 1.00 74.32 H new ATOM 0 HB3 TRP A 6 7.285 7.935 -10.645 1.00 74.32 H new ATOM 0 HD1 TRP A 6 6.163 5.916 -11.960 1.00 42.41 H new ATOM 0 HE1 TRP A 6 3.880 4.709 -11.809 1.00 64.42 H new ATOM 0 HE3 TRP A 6 4.616 7.796 -7.466 1.00 54.44 H new ATOM 0 HZ2 TRP A 6 1.737 4.602 -9.991 1.00 22.01 H new ATOM 0 HZ3 TRP A 6 2.427 7.096 -6.584 1.00 23.53 H new ATOM 0 HH2 TRP A 6 1.010 5.515 -7.828 1.00 60.53 H new ATOM 83 N ASN A 7 6.694 6.717 -6.640 1.00 64.33 N ATOM 84 CA ASN A 7 6.379 7.047 -5.255 1.00 61.51 C ATOM 85 C ASN A 7 7.299 6.299 -4.295 1.00 20.32 C ATOM 86 O ASN A 7 6.939 6.044 -3.146 1.00 72.42 O ATOM 87 CB ASN A 7 4.919 6.708 -4.948 1.00 70.21 C ATOM 88 CG ASN A 7 4.040 7.942 -4.883 1.00 44.23 C ATOM 89 OD1 ASN A 7 4.367 8.981 -5.457 1.00 4.32 O ATOM 90 ND2 ASN A 7 2.918 7.833 -4.182 1.00 51.11 N ATOM 0 H ASN A 7 6.202 5.900 -7.001 1.00 64.33 H new ATOM 0 HA ASN A 7 6.533 8.117 -5.118 1.00 61.51 H new ATOM 0 HB2 ASN A 7 4.537 6.033 -5.714 1.00 70.21 H new ATOM 0 HB3 ASN A 7 4.864 6.176 -3.998 1.00 70.21 H new ATOM 0 HD21 ASN A 7 2.287 8.630 -4.103 1.00 51.11 H new ATOM 0 HD22 ASN A 7 2.687 6.952 -3.723 1.00 51.11 H new ATOM 97 N ALA A 8 8.489 5.951 -4.774 1.00 72.11 N ATOM 98 CA ALA A 8 9.462 5.235 -3.958 1.00 75.01 C ATOM 99 C ALA A 8 9.658 5.920 -2.610 1.00 54.30 C ATOM 100 O ALA A 8 9.933 5.266 -1.604 1.00 74.31 O ATOM 101 CB ALA A 8 10.789 5.125 -4.694 1.00 74.52 C ATOM 0 H ALA A 8 8.802 6.153 -5.723 1.00 72.11 H new ATOM 0 HA ALA A 8 9.077 4.232 -3.774 1.00 75.01 H new ATOM 0 HB1 ALA A 8 11.506 4.588 -4.073 1.00 74.52 H new ATOM 0 HB2 ALA A 8 10.643 4.585 -5.629 1.00 74.52 H new ATOM 0 HB3 ALA A 8 11.170 6.123 -4.908 1.00 74.52 H new ATOM 107 N TYR A 9 9.515 7.241 -2.597 1.00 23.11 N ATOM 108 CA TYR A 9 9.680 8.015 -1.372 1.00 40.25 C ATOM 109 C TYR A 9 8.808 7.456 -0.253 1.00 21.45 C ATOM 110 O TYR A 9 9.145 7.569 0.926 1.00 72.44 O ATOM 111 CB TYR A 9 9.330 9.483 -1.622 1.00 12.25 C ATOM 112 CG TYR A 9 10.491 10.428 -1.406 1.00 73.30 C ATOM 113 CD1 TYR A 9 11.668 10.288 -2.130 1.00 44.51 C ATOM 114 CD2 TYR A 9 10.410 11.458 -0.478 1.00 4.51 C ATOM 115 CE1 TYR A 9 12.732 11.148 -1.936 1.00 41.52 C ATOM 116 CE2 TYR A 9 11.468 12.324 -0.278 1.00 43.05 C ATOM 117 CZ TYR A 9 12.627 12.165 -1.010 1.00 30.13 C ATOM 118 OH TYR A 9 13.684 13.024 -0.813 1.00 14.20 O ATOM 0 H TYR A 9 9.285 7.798 -3.420 1.00 23.11 H new ATOM 0 HA TYR A 9 10.723 7.944 -1.064 1.00 40.25 H new ATOM 0 HB2 TYR A 9 8.969 9.593 -2.645 1.00 12.25 H new ATOM 0 HB3 TYR A 9 8.511 9.770 -0.962 1.00 12.25 H new ATOM 0 HD1 TYR A 9 11.753 9.494 -2.857 1.00 44.51 H new ATOM 0 HD2 TYR A 9 9.505 11.584 0.097 1.00 4.51 H new ATOM 0 HE1 TYR A 9 13.641 11.025 -2.506 1.00 41.52 H new ATOM 0 HE2 TYR A 9 11.388 13.121 0.447 1.00 43.05 H new ATOM 0 HH TYR A 9 13.447 13.683 -0.128 1.00 14.20 H new ATOM 128 N GLU A 10 7.686 6.851 -0.631 1.00 1.33 N ATOM 129 CA GLU A 10 6.765 6.274 0.341 1.00 22.13 C ATOM 130 C GLU A 10 7.365 5.027 0.985 1.00 72.12 C ATOM 131 O GLU A 10 7.434 4.919 2.209 1.00 24.45 O ATOM 132 CB GLU A 10 5.434 5.926 -0.328 1.00 61.22 C ATOM 133 CG GLU A 10 4.501 5.117 0.557 1.00 71.22 C ATOM 134 CD GLU A 10 4.296 5.749 1.920 1.00 73.12 C ATOM 135 OE1 GLU A 10 3.511 6.716 2.012 1.00 2.33 O ATOM 136 OE2 GLU A 10 4.919 5.277 2.893 1.00 21.12 O ATOM 0 H GLU A 10 7.393 6.748 -1.603 1.00 1.33 H new ATOM 0 HA GLU A 10 6.588 7.015 1.120 1.00 22.13 H new ATOM 0 HB2 GLU A 10 4.933 6.848 -0.622 1.00 61.22 H new ATOM 0 HB3 GLU A 10 5.632 5.365 -1.241 1.00 61.22 H new ATOM 0 HG2 GLU A 10 3.536 5.011 0.061 1.00 71.22 H new ATOM 0 HG3 GLU A 10 4.906 4.113 0.683 1.00 71.22 H new ATOM 143 N CYS A 11 7.796 4.087 0.150 1.00 4.15 N ATOM 144 CA CYS A 11 8.389 2.847 0.636 1.00 63.34 C ATOM 145 C CYS A 11 9.713 3.118 1.345 1.00 60.51 C ATOM 146 O CYS A 11 10.126 2.359 2.222 1.00 34.04 O ATOM 147 CB CYS A 11 8.609 1.874 -0.525 1.00 4.23 C ATOM 148 SG CYS A 11 8.365 0.124 -0.084 1.00 61.51 S ATOM 0 H CYS A 11 7.746 4.161 -0.866 1.00 4.15 H new ATOM 0 HA CYS A 11 7.699 2.399 1.352 1.00 63.34 H new ATOM 0 HB2 CYS A 11 7.927 2.132 -1.335 1.00 4.23 H new ATOM 0 HB3 CYS A 11 9.622 2.004 -0.907 1.00 4.23 H new ATOM 153 N ASP A 12 10.373 4.204 0.958 1.00 23.54 N ATOM 154 CA ASP A 12 11.650 4.576 1.558 1.00 54.05 C ATOM 155 C ASP A 12 11.459 5.040 2.998 1.00 31.54 C ATOM 156 O ASP A 12 12.009 4.450 3.928 1.00 5.14 O ATOM 157 CB ASP A 12 12.319 5.680 0.738 1.00 41.21 C ATOM 158 CG ASP A 12 13.425 6.380 1.503 1.00 23.52 C ATOM 159 OD1 ASP A 12 14.570 5.880 1.482 1.00 33.50 O ATOM 160 OD2 ASP A 12 13.147 7.427 2.123 1.00 51.34 O ATOM 0 H ASP A 12 10.046 4.842 0.232 1.00 23.54 H new ATOM 0 HA ASP A 12 12.293 3.696 1.562 1.00 54.05 H new ATOM 0 HB2 ASP A 12 12.729 5.252 -0.177 1.00 41.21 H new ATOM 0 HB3 ASP A 12 11.569 6.412 0.439 1.00 41.21 H new ATOM 165 N ARG A 13 10.677 6.099 3.175 1.00 15.20 N ATOM 166 CA ARG A 13 10.415 6.643 4.502 1.00 2.22 C ATOM 167 C ARG A 13 9.740 5.604 5.392 1.00 21.05 C ATOM 168 O ARG A 13 9.750 5.721 6.618 1.00 34.03 O ATOM 169 CB ARG A 13 9.537 7.892 4.401 1.00 31.41 C ATOM 170 CG ARG A 13 10.263 9.103 3.840 1.00 0.42 C ATOM 171 CD ARG A 13 10.316 10.238 4.851 1.00 40.30 C ATOM 172 NE ARG A 13 11.449 11.129 4.615 1.00 21.11 N ATOM 173 CZ ARG A 13 11.876 12.024 5.498 1.00 3.43 C ATOM 174 NH1 ARG A 13 11.268 12.147 6.670 1.00 51.41 N ATOM 175 NH2 ARG A 13 12.914 12.799 5.210 1.00 5.04 N ATOM 0 H ARG A 13 10.213 6.598 2.416 1.00 15.20 H new ATOM 0 HA ARG A 13 11.371 6.915 4.951 1.00 2.22 H new ATOM 0 HB2 ARG A 13 8.676 7.671 3.770 1.00 31.41 H new ATOM 0 HB3 ARG A 13 9.152 8.136 5.391 1.00 31.41 H new ATOM 0 HG2 ARG A 13 11.276 8.821 3.554 1.00 0.42 H new ATOM 0 HG3 ARG A 13 9.760 9.443 2.935 1.00 0.42 H new ATOM 0 HD2 ARG A 13 9.389 10.810 4.803 1.00 40.30 H new ATOM 0 HD3 ARG A 13 10.384 9.824 5.857 1.00 40.30 H new ATOM 0 HE ARG A 13 11.939 11.060 3.723 1.00 21.11 H new ATOM 0 HH11 ARG A 13 10.470 11.553 6.895 1.00 51.41 H new ATOM 0 HH12 ARG A 13 11.598 12.835 7.346 1.00 51.41 H new ATOM 0 HH21 ARG A 13 13.385 12.707 4.310 1.00 5.04 H new ATOM 0 HH22 ARG A 13 13.241 13.486 5.889 1.00 5.04 H new ATOM 189 N HIS A 14 9.154 4.588 4.767 1.00 23.44 N ATOM 190 CA HIS A 14 8.474 3.527 5.503 1.00 42.41 C ATOM 191 C HIS A 14 9.438 2.817 6.448 1.00 4.44 C ATOM 192 O HIS A 14 9.103 2.538 7.600 1.00 75.13 O ATOM 193 CB HIS A 14 7.858 2.519 4.533 1.00 51.13 C ATOM 194 CG HIS A 14 7.086 1.430 5.211 1.00 33.23 C ATOM 195 ND1 HIS A 14 5.708 1.376 5.218 1.00 31.01 N ATOM 196 CD2 HIS A 14 7.506 0.348 5.907 1.00 25.31 C ATOM 197 CE1 HIS A 14 5.314 0.309 5.890 1.00 25.12 C ATOM 198 NE2 HIS A 14 6.387 -0.333 6.318 1.00 12.54 N ATOM 0 H HIS A 14 9.136 4.477 3.753 1.00 23.44 H new ATOM 0 HA HIS A 14 7.680 3.981 6.096 1.00 42.41 H new ATOM 0 HB2 HIS A 14 7.198 3.047 3.845 1.00 51.13 H new ATOM 0 HB3 HIS A 14 8.651 2.072 3.934 1.00 51.13 H new ATOM 0 HD2 HIS A 14 8.531 0.071 6.103 1.00 25.31 H new ATOM 0 HE1 HIS A 14 4.290 0.012 6.061 1.00 25.12 H new ATOM 0 HE2 HIS A 14 6.384 -1.194 6.865 1.00 12.54 H new ATOM 206 N CYS A 15 10.638 2.528 5.955 1.00 74.41 N ATOM 207 CA CYS A 15 11.651 1.849 6.754 1.00 14.23 C ATOM 208 C CYS A 15 12.527 2.858 7.491 1.00 23.32 C ATOM 209 O CYS A 15 13.002 2.594 8.596 1.00 33.11 O ATOM 210 CB CYS A 15 12.518 0.956 5.865 1.00 3.32 C ATOM 211 SG CYS A 15 11.589 -0.328 4.969 1.00 74.44 S ATOM 0 H CYS A 15 10.933 2.754 5.005 1.00 74.41 H new ATOM 0 HA CYS A 15 11.142 1.229 7.492 1.00 14.23 H new ATOM 0 HB2 CYS A 15 13.042 1.581 5.142 1.00 3.32 H new ATOM 0 HB3 CYS A 15 13.278 0.476 6.482 1.00 3.32 H new ATOM 0 HG CYS A 15 12.390 -0.961 4.164 1.00 74.44 H new ATOM 216 N VAL A 16 12.738 4.015 6.871 1.00 21.42 N ATOM 217 CA VAL A 16 13.556 5.064 7.468 1.00 61.32 C ATOM 218 C VAL A 16 13.103 5.372 8.890 1.00 30.24 C ATOM 219 O VAL A 16 13.904 5.770 9.736 1.00 43.45 O ATOM 220 CB VAL A 16 13.506 6.357 6.633 1.00 10.33 C ATOM 221 CG1 VAL A 16 14.317 7.457 7.303 1.00 75.42 C ATOM 222 CG2 VAL A 16 14.007 6.099 5.220 1.00 3.14 C ATOM 0 H VAL A 16 12.354 4.249 5.956 1.00 21.42 H new ATOM 0 HA VAL A 16 14.581 4.693 7.489 1.00 61.32 H new ATOM 0 HB VAL A 16 12.470 6.689 6.571 1.00 10.33 H new ATOM 0 HG11 VAL A 16 14.270 8.363 6.699 1.00 75.42 H new ATOM 0 HG12 VAL A 16 13.908 7.659 8.293 1.00 75.42 H new ATOM 0 HG13 VAL A 16 15.355 7.137 7.398 1.00 75.42 H new ATOM 0 HG21 VAL A 16 13.965 7.024 4.644 1.00 3.14 H new ATOM 0 HG22 VAL A 16 15.036 5.742 5.258 1.00 3.14 H new ATOM 0 HG23 VAL A 16 13.380 5.346 4.743 1.00 3.14 H new ATOM 232 N SER A 17 11.813 5.184 9.148 1.00 33.25 N ATOM 233 CA SER A 17 11.251 5.445 10.469 1.00 62.33 C ATOM 234 C SER A 17 11.579 4.308 11.433 1.00 53.44 C ATOM 235 O SER A 17 11.805 4.533 12.622 1.00 73.40 O ATOM 236 CB SER A 17 9.735 5.628 10.374 1.00 22.34 C ATOM 237 OG SER A 17 9.322 6.810 11.037 1.00 41.54 O ATOM 0 H SER A 17 11.137 4.852 8.460 1.00 33.25 H new ATOM 0 HA SER A 17 11.697 6.363 10.852 1.00 62.33 H new ATOM 0 HB2 SER A 17 9.436 5.671 9.327 1.00 22.34 H new ATOM 0 HB3 SER A 17 9.233 4.766 10.814 1.00 22.34 H new ATOM 0 HG SER A 17 8.350 6.905 10.961 1.00 41.54 H new ATOM 243 N LYS A 18 11.603 3.087 10.911 1.00 74.34 N ATOM 244 CA LYS A 18 11.903 1.913 11.722 1.00 3.21 C ATOM 245 C LYS A 18 13.372 1.899 12.136 1.00 55.45 C ATOM 246 O LYS A 18 13.709 1.501 13.250 1.00 51.24 O ATOM 247 CB LYS A 18 11.568 0.635 10.951 1.00 74.22 C ATOM 248 CG LYS A 18 10.111 0.221 11.064 1.00 55.23 C ATOM 249 CD LYS A 18 9.303 0.693 9.866 1.00 34.14 C ATOM 250 CE LYS A 18 8.435 -0.423 9.305 1.00 72.00 C ATOM 251 NZ LYS A 18 7.030 -0.330 9.789 1.00 55.42 N ATOM 0 H LYS A 18 11.418 2.884 9.929 1.00 74.34 H new ATOM 0 HA LYS A 18 11.290 1.958 12.622 1.00 3.21 H new ATOM 0 HB2 LYS A 18 11.815 0.780 9.899 1.00 74.22 H new ATOM 0 HB3 LYS A 18 12.197 -0.176 11.318 1.00 74.22 H new ATOM 0 HG2 LYS A 18 10.045 -0.864 11.144 1.00 55.23 H new ATOM 0 HG3 LYS A 18 9.684 0.634 11.978 1.00 55.23 H new ATOM 0 HD2 LYS A 18 8.673 1.533 10.159 1.00 34.14 H new ATOM 0 HD3 LYS A 18 9.978 1.055 9.091 1.00 34.14 H new ATOM 0 HE2 LYS A 18 8.447 -0.380 8.216 1.00 72.00 H new ATOM 0 HE3 LYS A 18 8.854 -1.388 9.591 1.00 72.00 H new ATOM 0 HZ1 LYS A 18 6.471 -1.108 9.384 1.00 55.42 H new ATOM 0 HZ2 LYS A 18 7.015 -0.397 10.827 1.00 55.42 H new ATOM 0 HZ3 LYS A 18 6.621 0.580 9.495 1.00 55.42 H new ATOM 265 N GLY A 19 14.241 2.338 11.230 1.00 10.54 N ATOM 266 CA GLY A 19 15.662 2.369 11.521 1.00 5.20 C ATOM 267 C GLY A 19 16.510 2.067 10.301 1.00 3.03 C ATOM 268 O GLY A 19 17.546 2.697 10.085 1.00 54.22 O ATOM 0 H GLY A 19 13.986 2.672 10.301 1.00 10.54 H new ATOM 0 HA2 GLY A 19 15.929 3.351 11.911 1.00 5.20 H new ATOM 0 HA3 GLY A 19 15.885 1.644 12.304 1.00 5.20 H new ATOM 272 N TYR A 20 16.072 1.100 9.503 1.00 22.34 N ATOM 273 CA TYR A 20 16.800 0.712 8.301 1.00 4.11 C ATOM 274 C TYR A 20 17.086 1.926 7.422 1.00 4.04 C ATOM 275 O TYR A 20 16.455 2.974 7.565 1.00 64.03 O ATOM 276 CB TYR A 20 16.005 -0.328 7.510 1.00 14.35 C ATOM 277 CG TYR A 20 15.527 -1.491 8.350 1.00 62.33 C ATOM 278 CD1 TYR A 20 16.400 -2.503 8.731 1.00 10.20 C ATOM 279 CD2 TYR A 20 14.203 -1.578 8.762 1.00 22.42 C ATOM 280 CE1 TYR A 20 15.968 -3.568 9.497 1.00 12.01 C ATOM 281 CE2 TYR A 20 13.763 -2.639 9.530 1.00 75.33 C ATOM 282 CZ TYR A 20 14.648 -3.632 9.894 1.00 4.31 C ATOM 283 OH TYR A 20 14.214 -4.690 10.658 1.00 23.45 O ATOM 0 H TYR A 20 15.216 0.570 9.667 1.00 22.34 H new ATOM 0 HA TYR A 20 17.750 0.276 8.608 1.00 4.11 H new ATOM 0 HB2 TYR A 20 15.143 0.157 7.052 1.00 14.35 H new ATOM 0 HB3 TYR A 20 16.626 -0.708 6.698 1.00 14.35 H new ATOM 0 HD1 TYR A 20 17.434 -2.456 8.423 1.00 10.20 H new ATOM 0 HD2 TYR A 20 13.506 -0.804 8.477 1.00 22.42 H new ATOM 0 HE1 TYR A 20 16.660 -4.346 9.784 1.00 12.01 H new ATOM 0 HE2 TYR A 20 12.731 -2.690 9.844 1.00 75.33 H new ATOM 0 HH TYR A 20 13.260 -4.583 10.853 1.00 23.45 H new ATOM 293 N THR A 21 18.043 1.777 6.511 1.00 22.25 N ATOM 294 CA THR A 21 18.415 2.859 5.609 1.00 52.10 C ATOM 295 C THR A 21 17.205 3.367 4.833 1.00 43.43 C ATOM 296 O THR A 21 17.132 4.543 4.478 1.00 4.21 O ATOM 297 CB THR A 21 19.500 2.411 4.611 1.00 14.33 C ATOM 298 OG1 THR A 21 19.998 3.543 3.889 1.00 73.34 O ATOM 299 CG2 THR A 21 18.947 1.383 3.636 1.00 55.42 C ATOM 0 H THR A 21 18.575 0.917 6.379 1.00 22.25 H new ATOM 0 HA THR A 21 18.812 3.664 6.227 1.00 52.10 H new ATOM 0 HB THR A 21 20.314 1.953 5.173 1.00 14.33 H new ATOM 0 HG1 THR A 21 20.688 3.251 3.258 1.00 73.34 H new ATOM 0 HG21 THR A 21 19.731 1.082 2.941 1.00 55.42 H new ATOM 0 HG22 THR A 21 18.596 0.511 4.187 1.00 55.42 H new ATOM 0 HG23 THR A 21 18.117 1.819 3.080 1.00 55.42 H new ATOM 307 N GLY A 22 16.256 2.473 4.572 1.00 4.21 N ATOM 308 CA GLY A 22 15.062 2.851 3.840 1.00 50.14 C ATOM 309 C GLY A 22 14.518 1.718 2.993 1.00 63.44 C ATOM 310 O GLY A 22 15.257 0.814 2.604 1.00 22.02 O ATOM 0 H GLY A 22 16.293 1.494 4.855 1.00 4.21 H new ATOM 0 HA2 GLY A 22 14.295 3.175 4.544 1.00 50.14 H new ATOM 0 HA3 GLY A 22 15.287 3.704 3.199 1.00 50.14 H new ATOM 314 N GLY A 23 13.221 1.764 2.706 1.00 14.24 N ATOM 315 CA GLY A 23 12.600 0.727 1.904 1.00 63.44 C ATOM 316 C GLY A 23 12.582 1.069 0.427 1.00 25.10 C ATOM 317 O GLY A 23 11.904 2.006 0.009 1.00 61.04 O ATOM 0 H GLY A 23 12.589 2.502 3.015 1.00 14.24 H new ATOM 0 HA2 GLY A 23 13.136 -0.211 2.050 1.00 63.44 H new ATOM 0 HA3 GLY A 23 11.579 0.568 2.249 1.00 63.44 H new ATOM 321 N ASN A 24 13.332 0.308 -0.364 1.00 51.23 N ATOM 322 CA ASN A 24 13.401 0.538 -1.803 1.00 21.41 C ATOM 323 C ASN A 24 12.916 -0.687 -2.573 1.00 53.30 C ATOM 324 O ASN A 24 13.069 -1.821 -2.119 1.00 3.23 O ATOM 325 CB ASN A 24 14.834 0.880 -2.217 1.00 73.34 C ATOM 326 CG ASN A 24 15.586 1.627 -1.133 1.00 64.24 C ATOM 327 OD1 ASN A 24 16.712 1.270 -0.785 1.00 71.30 O ATOM 328 ND2 ASN A 24 14.966 2.670 -0.594 1.00 63.02 N ATOM 0 H ASN A 24 13.900 -0.472 -0.033 1.00 51.23 H new ATOM 0 HA ASN A 24 12.750 1.378 -2.044 1.00 21.41 H new ATOM 0 HB2 ASN A 24 15.368 -0.039 -2.459 1.00 73.34 H new ATOM 0 HB3 ASN A 24 14.813 1.485 -3.124 1.00 73.34 H new ATOM 0 HD21 ASN A 24 15.423 3.212 0.140 1.00 63.02 H new ATOM 0 HD22 ASN A 24 14.033 2.930 -0.914 1.00 63.02 H new ATOM 335 N CYS A 25 12.329 -0.450 -3.742 1.00 4.53 N ATOM 336 CA CYS A 25 11.821 -1.531 -4.576 1.00 61.43 C ATOM 337 C CYS A 25 12.821 -1.888 -5.673 1.00 33.34 C ATOM 338 O CYS A 25 13.609 -1.048 -6.106 1.00 55.52 O ATOM 339 CB CYS A 25 10.482 -1.135 -5.201 1.00 71.51 C ATOM 340 SG CYS A 25 9.303 -0.396 -4.026 1.00 13.01 S ATOM 0 H CYS A 25 12.194 0.483 -4.133 1.00 4.53 H new ATOM 0 HA CYS A 25 11.674 -2.406 -3.943 1.00 61.43 H new ATOM 0 HB2 CYS A 25 10.666 -0.427 -6.009 1.00 71.51 H new ATOM 0 HB3 CYS A 25 10.027 -2.018 -5.649 1.00 71.51 H new ATOM 345 N ARG A 26 12.782 -3.141 -6.116 1.00 50.41 N ATOM 346 CA ARG A 26 13.684 -3.609 -7.161 1.00 24.32 C ATOM 347 C ARG A 26 13.048 -4.741 -7.962 1.00 34.22 C ATOM 348 O ARG A 26 12.002 -5.270 -7.586 1.00 3.23 O ATOM 349 CB ARG A 26 15.004 -4.083 -6.549 1.00 44.24 C ATOM 350 CG ARG A 26 15.951 -2.949 -6.191 1.00 12.23 C ATOM 351 CD ARG A 26 16.373 -2.164 -7.423 1.00 73.32 C ATOM 352 NE ARG A 26 17.817 -2.213 -7.635 1.00 11.52 N ATOM 353 CZ ARG A 26 18.472 -1.372 -8.428 1.00 10.24 C ATOM 354 NH1 ARG A 26 17.815 -0.423 -9.080 1.00 2.41 N ATOM 355 NH2 ARG A 26 19.787 -1.479 -8.569 1.00 30.32 N ATOM 0 H ARG A 26 12.136 -3.849 -5.768 1.00 50.41 H new ATOM 0 HA ARG A 26 13.881 -2.776 -7.836 1.00 24.32 H new ATOM 0 HB2 ARG A 26 14.791 -4.664 -5.652 1.00 44.24 H new ATOM 0 HB3 ARG A 26 15.501 -4.752 -7.251 1.00 44.24 H new ATOM 0 HG2 ARG A 26 15.466 -2.280 -5.480 1.00 12.23 H new ATOM 0 HG3 ARG A 26 16.834 -3.354 -5.696 1.00 12.23 H new ATOM 0 HD2 ARG A 26 15.864 -2.564 -8.300 1.00 73.32 H new ATOM 0 HD3 ARG A 26 16.057 -1.126 -7.317 1.00 73.32 H new ATOM 0 HE ARG A 26 18.352 -2.932 -7.148 1.00 11.52 H new ATOM 0 HH11 ARG A 26 16.804 -0.337 -8.973 1.00 2.41 H new ATOM 0 HH12 ARG A 26 18.320 0.221 -9.688 1.00 2.41 H new ATOM 0 HH21 ARG A 26 20.296 -2.207 -8.068 1.00 30.32 H new ATOM 0 HH22 ARG A 26 20.289 -0.833 -9.178 1.00 30.32 H new ATOM 369 N GLY A 27 13.686 -5.108 -9.069 1.00 52.22 N ATOM 370 CA GLY A 27 13.167 -6.174 -9.906 1.00 52.21 C ATOM 371 C GLY A 27 13.660 -7.541 -9.476 1.00 2.01 C ATOM 372 O GLY A 27 14.121 -8.331 -10.300 1.00 60.11 O ATOM 0 H GLY A 27 14.553 -4.686 -9.401 1.00 52.22 H new ATOM 0 HA2 GLY A 27 12.078 -6.158 -9.875 1.00 52.21 H new ATOM 0 HA3 GLY A 27 13.460 -5.995 -10.941 1.00 52.21 H new ATOM 376 N LYS A 28 13.566 -7.822 -8.181 1.00 13.23 N ATOM 377 CA LYS A 28 14.006 -9.103 -7.641 1.00 2.42 C ATOM 378 C LYS A 28 12.963 -10.187 -7.893 1.00 3.22 C ATOM 379 O LYS A 28 13.304 -11.351 -8.105 1.00 52.01 O ATOM 380 CB LYS A 28 14.278 -8.980 -6.140 1.00 32.33 C ATOM 381 CG LYS A 28 13.134 -8.350 -5.364 1.00 21.21 C ATOM 382 CD LYS A 28 13.411 -6.889 -5.051 1.00 31.33 C ATOM 383 CE LYS A 28 14.175 -6.734 -3.744 1.00 75.45 C ATOM 384 NZ LYS A 28 15.640 -6.917 -3.934 1.00 23.12 N ATOM 0 H LYS A 28 13.189 -7.179 -7.485 1.00 13.23 H new ATOM 0 HA LYS A 28 14.928 -9.386 -8.149 1.00 2.42 H new ATOM 0 HB2 LYS A 28 14.479 -9.971 -5.733 1.00 32.33 H new ATOM 0 HB3 LYS A 28 15.179 -8.385 -5.990 1.00 32.33 H new ATOM 0 HG2 LYS A 28 12.213 -8.431 -5.942 1.00 21.21 H new ATOM 0 HG3 LYS A 28 12.977 -8.899 -4.435 1.00 21.21 H new ATOM 0 HD2 LYS A 28 13.985 -6.444 -5.864 1.00 31.33 H new ATOM 0 HD3 LYS A 28 12.469 -6.344 -4.990 1.00 31.33 H new ATOM 0 HE2 LYS A 28 13.984 -5.746 -3.326 1.00 75.45 H new ATOM 0 HE3 LYS A 28 13.809 -7.462 -3.020 1.00 75.45 H new ATOM 0 HZ1 LYS A 28 16.149 -6.500 -3.129 1.00 23.12 H new ATOM 0 HZ2 LYS A 28 15.858 -7.932 -3.993 1.00 23.12 H new ATOM 0 HZ3 LYS A 28 15.937 -6.447 -4.813 1.00 23.12 H new ATOM 398 N ILE A 29 11.693 -9.797 -7.869 1.00 43.30 N ATOM 399 CA ILE A 29 10.602 -10.736 -8.098 1.00 10.54 C ATOM 400 C ILE A 29 9.370 -10.024 -8.647 1.00 3.44 C ATOM 401 O ILE A 29 8.407 -9.778 -7.920 1.00 4.21 O ATOM 402 CB ILE A 29 10.218 -11.478 -6.804 1.00 71.11 C ATOM 403 CG1 ILE A 29 10.091 -10.491 -5.642 1.00 53.21 C ATOM 404 CG2 ILE A 29 11.247 -12.551 -6.484 1.00 24.50 C ATOM 405 CD1 ILE A 29 9.204 -10.988 -4.522 1.00 2.55 C ATOM 0 H ILE A 29 11.394 -8.838 -7.693 1.00 43.30 H new ATOM 0 HA ILE A 29 10.957 -11.460 -8.831 1.00 10.54 H new ATOM 0 HB ILE A 29 9.252 -11.961 -6.953 1.00 71.11 H new ATOM 0 HG12 ILE A 29 11.084 -10.282 -5.243 1.00 53.21 H new ATOM 0 HG13 ILE A 29 9.694 -9.548 -6.018 1.00 53.21 H new ATOM 0 HG21 ILE A 29 10.962 -13.067 -5.567 1.00 24.50 H new ATOM 0 HG22 ILE A 29 11.292 -13.268 -7.304 1.00 24.50 H new ATOM 0 HG23 ILE A 29 12.225 -12.089 -6.351 1.00 24.50 H new ATOM 0 HD11 ILE A 29 9.160 -10.238 -3.733 1.00 2.55 H new ATOM 0 HD12 ILE A 29 8.200 -11.170 -4.906 1.00 2.55 H new ATOM 0 HD13 ILE A 29 9.612 -11.915 -4.119 1.00 2.55 H new ATOM 417 N ARG A 30 9.408 -9.696 -9.934 1.00 75.42 N ATOM 418 CA ARG A 30 8.294 -9.013 -10.581 1.00 60.23 C ATOM 419 C ARG A 30 8.080 -7.629 -9.976 1.00 41.25 C ATOM 420 O ARG A 30 6.946 -7.176 -9.827 1.00 12.51 O ATOM 421 CB ARG A 30 7.015 -9.842 -10.451 1.00 55.41 C ATOM 422 CG ARG A 30 5.955 -9.492 -11.483 1.00 61.25 C ATOM 423 CD ARG A 30 5.682 -10.660 -12.419 1.00 2.22 C ATOM 424 NE ARG A 30 5.053 -10.228 -13.664 1.00 32.01 N ATOM 425 CZ ARG A 30 4.667 -11.065 -14.621 1.00 12.42 C ATOM 426 NH1 ARG A 30 4.845 -12.370 -14.476 1.00 34.52 N ATOM 427 NH2 ARG A 30 4.101 -10.595 -15.726 1.00 20.34 N ATOM 0 H ARG A 30 10.198 -9.892 -10.549 1.00 75.42 H new ATOM 0 HA ARG A 30 8.536 -8.895 -11.637 1.00 60.23 H new ATOM 0 HB2 ARG A 30 7.266 -10.899 -10.544 1.00 55.41 H new ATOM 0 HB3 ARG A 30 6.600 -9.700 -9.453 1.00 55.41 H new ATOM 0 HG2 ARG A 30 5.033 -9.207 -10.977 1.00 61.25 H new ATOM 0 HG3 ARG A 30 6.281 -8.628 -12.063 1.00 61.25 H new ATOM 0 HD2 ARG A 30 6.618 -11.171 -12.644 1.00 2.22 H new ATOM 0 HD3 ARG A 30 5.037 -11.382 -11.919 1.00 2.22 H new ATOM 0 HE ARG A 30 4.902 -9.229 -13.807 1.00 32.01 H new ATOM 0 HH11 ARG A 30 5.279 -12.734 -13.628 1.00 34.52 H new ATOM 0 HH12 ARG A 30 4.548 -13.010 -15.212 1.00 34.52 H new ATOM 0 HH21 ARG A 30 3.962 -9.591 -15.841 1.00 20.34 H new ATOM 0 HH22 ARG A 30 3.805 -11.238 -16.460 1.00 20.34 H new ATOM 441 N GLN A 31 9.178 -6.964 -9.631 1.00 14.34 N ATOM 442 CA GLN A 31 9.109 -5.632 -9.041 1.00 43.10 C ATOM 443 C GLN A 31 8.405 -5.671 -7.689 1.00 5.24 C ATOM 444 O GLN A 31 7.188 -5.839 -7.614 1.00 73.04 O ATOM 445 CB GLN A 31 8.379 -4.672 -9.982 1.00 5.53 C ATOM 446 CG GLN A 31 8.842 -4.767 -11.427 1.00 14.33 C ATOM 447 CD GLN A 31 8.458 -3.549 -12.244 1.00 15.23 C ATOM 448 OE1 GLN A 31 9.239 -2.607 -12.380 1.00 71.04 O ATOM 449 NE2 GLN A 31 7.248 -3.561 -12.793 1.00 25.14 N ATOM 0 H GLN A 31 10.125 -7.325 -9.750 1.00 14.34 H new ATOM 0 HA GLN A 31 10.128 -5.276 -8.889 1.00 43.10 H new ATOM 0 HB2 GLN A 31 7.309 -4.876 -9.938 1.00 5.53 H new ATOM 0 HB3 GLN A 31 8.523 -3.651 -9.629 1.00 5.53 H new ATOM 0 HG2 GLN A 31 9.925 -4.889 -11.450 1.00 14.33 H new ATOM 0 HG3 GLN A 31 8.411 -5.657 -11.885 1.00 14.33 H new ATOM 0 HE21 GLN A 31 6.633 -4.363 -12.654 1.00 25.14 H new ATOM 0 HE22 GLN A 31 6.934 -2.768 -13.353 1.00 25.14 H new ATOM 458 N THR A 32 9.180 -5.514 -6.619 1.00 72.52 N ATOM 459 CA THR A 32 8.631 -5.533 -5.269 1.00 62.31 C ATOM 460 C THR A 32 9.445 -4.648 -4.333 1.00 0.44 C ATOM 461 O THR A 32 10.581 -4.283 -4.638 1.00 11.45 O ATOM 462 CB THR A 32 8.591 -6.964 -4.699 1.00 2.42 C ATOM 463 OG1 THR A 32 7.850 -6.982 -3.474 1.00 33.11 O ATOM 464 CG2 THR A 32 9.998 -7.488 -4.454 1.00 31.11 C ATOM 0 H THR A 32 10.189 -5.372 -6.662 1.00 72.52 H new ATOM 0 HA THR A 32 7.613 -5.148 -5.336 1.00 62.31 H new ATOM 0 HB THR A 32 8.102 -7.609 -5.429 1.00 2.42 H new ATOM 0 HG1 THR A 32 7.827 -7.895 -3.119 1.00 33.11 H new ATOM 0 HG21 THR A 32 9.945 -8.500 -4.052 1.00 31.11 H new ATOM 0 HG22 THR A 32 10.551 -7.500 -5.393 1.00 31.11 H new ATOM 0 HG23 THR A 32 10.508 -6.840 -3.741 1.00 31.11 H new ATOM 472 N CYS A 33 8.858 -4.305 -3.191 1.00 20.33 N ATOM 473 CA CYS A 33 9.528 -3.462 -2.208 1.00 65.23 C ATOM 474 C CYS A 33 10.444 -4.292 -1.313 1.00 62.54 C ATOM 475 O CYS A 33 10.197 -5.477 -1.082 1.00 44.34 O ATOM 476 CB CYS A 33 8.498 -2.720 -1.354 1.00 65.33 C ATOM 477 SG CYS A 33 8.710 -0.911 -1.339 1.00 52.01 S ATOM 0 H CYS A 33 7.918 -4.598 -2.923 1.00 20.33 H new ATOM 0 HA CYS A 33 10.136 -2.734 -2.745 1.00 65.23 H new ATOM 0 HB2 CYS A 33 7.499 -2.955 -1.722 1.00 65.33 H new ATOM 0 HB3 CYS A 33 8.556 -3.090 -0.331 1.00 65.33 H new ATOM 482 N HIS A 34 11.502 -3.663 -0.812 1.00 41.11 N ATOM 483 CA HIS A 34 12.455 -4.343 0.058 1.00 12.24 C ATOM 484 C HIS A 34 13.261 -3.336 0.873 1.00 12.41 C ATOM 485 O HIS A 34 13.713 -2.317 0.349 1.00 64.41 O ATOM 486 CB HIS A 34 13.397 -5.219 -0.767 1.00 61.04 C ATOM 487 CG HIS A 34 13.913 -6.411 -0.022 1.00 65.12 C ATOM 488 ND1 HIS A 34 15.229 -6.543 0.368 1.00 4.43 N ATOM 489 CD2 HIS A 34 13.282 -7.529 0.406 1.00 61.43 C ATOM 490 CE1 HIS A 34 15.386 -7.691 1.003 1.00 54.25 C ATOM 491 NE2 HIS A 34 14.219 -8.309 1.039 1.00 13.43 N ATOM 0 H HIS A 34 11.721 -2.683 -0.993 1.00 41.11 H new ATOM 0 HA HIS A 34 11.894 -4.975 0.746 1.00 12.24 H new ATOM 0 HB2 HIS A 34 12.874 -5.558 -1.661 1.00 61.04 H new ATOM 0 HB3 HIS A 34 14.241 -4.616 -1.101 1.00 61.04 H new ATOM 0 HD2 HIS A 34 12.236 -7.764 0.274 1.00 61.43 H new ATOM 0 HE1 HIS A 34 16.310 -8.061 1.421 1.00 54.25 H new ATOM 0 HE2 HIS A 34 14.042 -9.218 1.467 1.00 13.43 H new ATOM 499 N CYS A 35 13.436 -3.626 2.158 1.00 71.11 N ATOM 500 CA CYS A 35 14.186 -2.746 3.046 1.00 31.31 C ATOM 501 C CYS A 35 15.608 -3.261 3.248 1.00 62.10 C ATOM 502 O CYS A 35 15.825 -4.458 3.440 1.00 1.23 O ATOM 503 CB CYS A 35 13.478 -2.627 4.397 1.00 22.53 C ATOM 504 SG CYS A 35 11.924 -1.679 4.342 1.00 42.42 S ATOM 0 H CYS A 35 13.068 -4.464 2.608 1.00 71.11 H new ATOM 0 HA CYS A 35 14.238 -1.761 2.582 1.00 31.31 H new ATOM 0 HB2 CYS A 35 13.267 -3.628 4.774 1.00 22.53 H new ATOM 0 HB3 CYS A 35 14.154 -2.154 5.109 1.00 22.53 H new ATOM 0 HG CYS A 35 11.885 -0.851 5.343 1.00 42.42 H new ATOM 509 N TYR A 36 16.573 -2.349 3.203 1.00 61.40 N ATOM 510 CA TYR A 36 17.975 -2.711 3.379 1.00 52.34 C ATOM 511 C TYR A 36 18.459 -2.350 4.780 1.00 72.31 C ATOM 512 O TYR A 36 19.563 -1.836 4.953 1.00 74.34 O ATOM 513 CB TYR A 36 18.840 -2.007 2.332 1.00 73.05 C ATOM 514 CG TYR A 36 18.418 -2.292 0.908 1.00 44.14 C ATOM 515 CD1 TYR A 36 18.529 -3.569 0.372 1.00 24.31 C ATOM 516 CD2 TYR A 36 17.910 -1.284 0.098 1.00 44.05 C ATOM 517 CE1 TYR A 36 18.146 -3.834 -0.929 1.00 24.34 C ATOM 518 CE2 TYR A 36 17.524 -1.540 -1.204 1.00 34.13 C ATOM 519 CZ TYR A 36 17.644 -2.817 -1.712 1.00 53.42 C ATOM 520 OH TYR A 36 17.261 -3.075 -3.008 1.00 71.53 O ATOM 0 H TYR A 36 16.410 -1.354 3.046 1.00 61.40 H new ATOM 0 HA TYR A 36 18.065 -3.790 3.250 1.00 52.34 H new ATOM 0 HB2 TYR A 36 18.802 -0.931 2.505 1.00 73.05 H new ATOM 0 HB3 TYR A 36 19.877 -2.315 2.463 1.00 73.05 H new ATOM 0 HD1 TYR A 36 18.921 -4.369 0.983 1.00 24.31 H new ATOM 0 HD2 TYR A 36 17.815 -0.283 0.493 1.00 44.05 H new ATOM 0 HE1 TYR A 36 18.240 -4.832 -1.330 1.00 24.34 H new ATOM 0 HE2 TYR A 36 17.131 -0.745 -1.820 1.00 34.13 H new ATOM 0 HH TYR A 36 16.929 -2.251 -3.421 1.00 71.53 H new