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 11 CYS SG : rot -176:sc= -22! USER MOD Set 1.2: A 33 CYS SG : rot -160:sc= -35.9! USER MOD Single : A 7 ASN : amide:sc= -1.99 K(o=-2,f=-3.4) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.827 X(o=-0.83,f=-1.2) 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= -0.589 K(o=-0.59,f=-1.2) USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= -0.249 (180deg=-0.362) USER MOD Single : A 31 GLN : amide:sc= -0.0559 X(o=-0.056,f=-0.28) USER MOD Single : A 32 THR OG1 : rot -140:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.789 3.192 -3.629 1.00 41.30 N ATOM 29 CA GLY A 3 4.985 3.719 -4.260 1.00 22.02 C ATOM 30 C GLY A 3 6.028 2.648 -4.510 1.00 23.01 C ATOM 31 O GLY A 3 6.175 1.717 -3.718 1.00 22.32 O ATOM 0 HA2 GLY A 3 4.716 4.188 -5.206 1.00 22.02 H new ATOM 0 HA3 GLY A 3 5.412 4.498 -3.628 1.00 22.02 H new ATOM 35 N CYS A 4 6.754 2.778 -5.615 1.00 62.13 N ATOM 36 CA CYS A 4 7.788 1.813 -5.970 1.00 32.12 C ATOM 37 C CYS A 4 8.457 2.192 -7.288 1.00 75.32 C ATOM 38 O CYS A 4 9.661 2.440 -7.353 1.00 73.55 O ATOM 39 CB CYS A 4 7.190 0.409 -6.074 1.00 33.52 C ATOM 40 SG CYS A 4 7.751 -0.737 -4.773 1.00 52.21 S ATOM 0 H CYS A 4 6.645 3.543 -6.281 1.00 62.13 H new ATOM 0 HA CYS A 4 8.543 1.822 -5.184 1.00 32.12 H new ATOM 0 HB2 CYS A 4 6.103 0.485 -6.033 1.00 33.52 H new ATOM 0 HB3 CYS A 4 7.444 -0.011 -7.047 1.00 33.52 H new ATOM 45 N PRO A 5 7.658 2.238 -8.365 1.00 12.33 N ATOM 46 CA PRO A 5 8.150 2.587 -9.701 1.00 33.11 C ATOM 47 C PRO A 5 8.544 4.056 -9.808 1.00 62.14 C ATOM 48 O PRO A 5 9.591 4.388 -10.364 1.00 63.21 O ATOM 49 CB PRO A 5 6.954 2.286 -10.608 1.00 42.55 C ATOM 50 CG PRO A 5 5.764 2.411 -9.721 1.00 41.01 C ATOM 51 CD PRO A 5 6.213 1.955 -8.360 1.00 72.12 C ATOM 0 HA PRO A 5 9.051 2.032 -9.962 1.00 33.11 H new ATOM 0 HB2 PRO A 5 6.902 2.988 -11.441 1.00 42.55 H new ATOM 0 HB3 PRO A 5 7.024 1.287 -11.037 1.00 42.55 H new ATOM 0 HG2 PRO A 5 5.407 3.440 -9.690 1.00 41.01 H new ATOM 0 HG3 PRO A 5 4.939 1.799 -10.086 1.00 41.01 H new ATOM 0 HD2 PRO A 5 5.700 2.497 -7.565 1.00 72.12 H new ATOM 0 HD3 PRO A 5 6.012 0.895 -8.205 1.00 72.12 H new ATOM 59 N TRP A 6 7.700 4.931 -9.273 1.00 63.35 N ATOM 60 CA TRP A 6 7.962 6.365 -9.309 1.00 41.14 C ATOM 61 C TRP A 6 7.977 6.951 -7.902 1.00 2.11 C ATOM 62 O TRP A 6 8.749 7.863 -7.608 1.00 14.21 O ATOM 63 CB TRP A 6 6.908 7.076 -10.160 1.00 32.43 C ATOM 64 CG TRP A 6 5.619 6.317 -10.264 1.00 44.24 C ATOM 65 CD1 TRP A 6 5.240 5.483 -11.277 1.00 35.34 C ATOM 66 CD2 TRP A 6 4.541 6.326 -9.323 1.00 30.23 C ATOM 67 NE1 TRP A 6 3.990 4.972 -11.021 1.00 32.13 N ATOM 68 CE2 TRP A 6 3.540 5.473 -9.828 1.00 20.01 C ATOM 69 CE3 TRP A 6 4.324 6.969 -8.101 1.00 62.12 C ATOM 70 CZ2 TRP A 6 2.343 5.250 -9.153 1.00 74.04 C ATOM 71 CZ3 TRP A 6 3.135 6.747 -7.433 1.00 61.32 C ATOM 72 CH2 TRP A 6 2.157 5.893 -7.960 1.00 31.33 C ATOM 0 H TRP A 6 6.829 4.673 -8.809 1.00 63.35 H new ATOM 0 HA TRP A 6 8.944 6.518 -9.757 1.00 41.14 H new ATOM 0 HB2 TRP A 6 6.709 8.059 -9.733 1.00 32.43 H new ATOM 0 HB3 TRP A 6 7.308 7.238 -11.161 1.00 32.43 H new ATOM 0 HD1 TRP A 6 5.835 5.258 -12.150 1.00 35.34 H new ATOM 0 HE1 TRP A 6 3.480 4.325 -11.622 1.00 32.13 H new ATOM 0 HE3 TRP A 6 5.073 7.628 -7.686 1.00 62.12 H new ATOM 0 HZ2 TRP A 6 1.588 4.592 -9.557 1.00 74.04 H new ATOM 0 HZ3 TRP A 6 2.956 7.240 -6.489 1.00 61.32 H new ATOM 0 HH2 TRP A 6 1.238 5.739 -7.414 1.00 31.33 H new ATOM 83 N ASN A 7 7.120 6.421 -7.036 1.00 31.05 N ATOM 84 CA ASN A 7 7.035 6.893 -5.658 1.00 63.31 C ATOM 85 C ASN A 7 7.980 6.106 -4.755 1.00 31.14 C ATOM 86 O ASN A 7 7.561 5.186 -4.053 1.00 22.21 O ATOM 87 CB ASN A 7 5.600 6.771 -5.143 1.00 13.31 C ATOM 88 CG ASN A 7 4.869 8.100 -5.148 1.00 4.42 C ATOM 89 OD1 ASN A 7 5.259 9.033 -5.851 1.00 20.21 O ATOM 90 ND2 ASN A 7 3.804 8.193 -4.361 1.00 31.34 N ATOM 0 H ASN A 7 6.474 5.665 -7.263 1.00 31.05 H new ATOM 0 HA ASN A 7 7.332 7.942 -5.640 1.00 63.31 H new ATOM 0 HB2 ASN A 7 5.055 6.057 -5.760 1.00 13.31 H new ATOM 0 HB3 ASN A 7 5.613 6.371 -4.129 1.00 13.31 H new ATOM 0 HD21 ASN A 7 3.273 9.063 -4.322 1.00 31.34 H new ATOM 0 HD22 ASN A 7 3.517 7.394 -3.795 1.00 31.34 H new ATOM 97 N ALA A 8 9.256 6.476 -4.777 1.00 63.54 N ATOM 98 CA ALA A 8 10.260 5.807 -3.959 1.00 31.32 C ATOM 99 C ALA A 8 10.292 6.385 -2.548 1.00 71.21 C ATOM 100 O ALA A 8 10.712 5.717 -1.603 1.00 13.25 O ATOM 101 CB ALA A 8 11.631 5.919 -4.608 1.00 42.15 C ATOM 0 H ALA A 8 9.619 7.236 -5.353 1.00 63.54 H new ATOM 0 HA ALA A 8 9.990 4.753 -3.887 1.00 31.32 H new ATOM 0 HB1 ALA A 8 12.370 5.415 -3.986 1.00 42.15 H new ATOM 0 HB2 ALA A 8 11.607 5.452 -5.593 1.00 42.15 H new ATOM 0 HB3 ALA A 8 11.900 6.970 -4.711 1.00 42.15 H new ATOM 107 N TYR A 9 9.847 7.629 -2.414 1.00 14.04 N ATOM 108 CA TYR A 9 9.827 8.298 -1.118 1.00 43.02 C ATOM 109 C TYR A 9 8.879 7.591 -0.154 1.00 42.52 C ATOM 110 O TYR A 9 9.153 7.494 1.042 1.00 75.45 O ATOM 111 CB TYR A 9 9.410 9.760 -1.282 1.00 54.30 C ATOM 112 CG TYR A 9 10.405 10.743 -0.708 1.00 22.45 C ATOM 113 CD1 TYR A 9 11.720 10.773 -1.158 1.00 35.24 C ATOM 114 CD2 TYR A 9 10.032 11.640 0.286 1.00 63.53 C ATOM 115 CE1 TYR A 9 12.633 11.668 -0.635 1.00 70.13 C ATOM 116 CE2 TYR A 9 10.939 12.539 0.813 1.00 55.13 C ATOM 117 CZ TYR A 9 12.238 12.549 0.349 1.00 14.33 C ATOM 118 OH TYR A 9 13.144 13.443 0.873 1.00 73.13 O ATOM 0 H TYR A 9 9.495 8.195 -3.186 1.00 14.04 H new ATOM 0 HA TYR A 9 10.834 8.259 -0.702 1.00 43.02 H new ATOM 0 HB2 TYR A 9 9.272 9.973 -2.342 1.00 54.30 H new ATOM 0 HB3 TYR A 9 8.444 9.910 -0.799 1.00 54.30 H new ATOM 0 HD1 TYR A 9 12.033 10.085 -1.929 1.00 35.24 H new ATOM 0 HD2 TYR A 9 9.016 11.634 0.653 1.00 63.53 H new ATOM 0 HE1 TYR A 9 13.651 11.678 -0.995 1.00 70.13 H new ATOM 0 HE2 TYR A 9 10.633 13.230 1.584 1.00 55.13 H new ATOM 0 HH TYR A 9 12.704 13.992 1.555 1.00 73.13 H new ATOM 128 N GLU A 10 7.764 7.100 -0.685 1.00 53.30 N ATOM 129 CA GLU A 10 6.774 6.403 0.128 1.00 64.31 C ATOM 130 C GLU A 10 7.336 5.087 0.659 1.00 44.02 C ATOM 131 O GLU A 10 7.287 4.817 1.859 1.00 34.31 O ATOM 132 CB GLU A 10 5.507 6.137 -0.688 1.00 25.43 C ATOM 133 CG GLU A 10 4.288 5.831 0.165 1.00 34.30 C ATOM 134 CD GLU A 10 4.047 6.877 1.235 1.00 12.35 C ATOM 135 OE1 GLU A 10 4.456 8.039 1.033 1.00 43.43 O ATOM 136 OE2 GLU A 10 3.448 6.534 2.276 1.00 21.43 O ATOM 0 H GLU A 10 7.524 7.172 -1.674 1.00 53.30 H new ATOM 0 HA GLU A 10 6.524 7.040 0.976 1.00 64.31 H new ATOM 0 HB2 GLU A 10 5.296 7.007 -1.310 1.00 25.43 H new ATOM 0 HB3 GLU A 10 5.688 5.300 -1.362 1.00 25.43 H new ATOM 0 HG2 GLU A 10 3.409 5.763 -0.476 1.00 34.30 H new ATOM 0 HG3 GLU A 10 4.415 4.857 0.637 1.00 34.30 H new ATOM 143 N CYS A 11 7.871 4.272 -0.244 1.00 73.42 N ATOM 144 CA CYS A 11 8.442 2.984 0.131 1.00 75.43 C ATOM 145 C CYS A 11 9.700 3.171 0.973 1.00 64.13 C ATOM 146 O CYS A 11 10.003 2.357 1.845 1.00 21.50 O ATOM 147 CB CYS A 11 8.768 2.164 -1.119 1.00 70.41 C ATOM 148 SG CYS A 11 8.680 0.361 -0.870 1.00 2.23 S ATOM 0 H CYS A 11 7.921 4.481 -1.241 1.00 73.42 H new ATOM 0 HA CYS A 11 7.704 2.447 0.727 1.00 75.43 H new ATOM 0 HB2 CYS A 11 8.078 2.444 -1.915 1.00 70.41 H new ATOM 0 HB3 CYS A 11 9.770 2.424 -1.460 1.00 70.41 H new ATOM 0 HG CYS A 11 9.055 -0.246 -1.957 1.00 2.23 H new ATOM 153 N ASP A 12 10.429 4.249 0.705 1.00 22.30 N ATOM 154 CA ASP A 12 11.655 4.545 1.438 1.00 34.53 C ATOM 155 C ASP A 12 11.339 5.034 2.848 1.00 23.24 C ATOM 156 O ASP A 12 11.735 4.412 3.835 1.00 42.33 O ATOM 157 CB ASP A 12 12.479 5.595 0.693 1.00 2.10 C ATOM 158 CG ASP A 12 13.682 6.059 1.490 1.00 3.23 C ATOM 159 OD1 ASP A 12 14.709 5.348 1.484 1.00 42.15 O ATOM 160 OD2 ASP A 12 13.597 7.134 2.120 1.00 24.22 O ATOM 0 H ASP A 12 10.192 4.932 -0.014 1.00 22.30 H new ATOM 0 HA ASP A 12 12.236 3.626 1.513 1.00 34.53 H new ATOM 0 HB2 ASP A 12 12.814 5.182 -0.258 1.00 2.10 H new ATOM 0 HB3 ASP A 12 11.847 6.452 0.463 1.00 2.10 H new ATOM 165 N ARG A 13 10.626 6.151 2.936 1.00 54.53 N ATOM 166 CA ARG A 13 10.259 6.725 4.225 1.00 44.41 C ATOM 167 C ARG A 13 9.587 5.682 5.113 1.00 4.41 C ATOM 168 O ARG A 13 9.685 5.740 6.339 1.00 12.34 O ATOM 169 CB ARG A 13 9.326 7.921 4.028 1.00 14.11 C ATOM 170 CG ARG A 13 10.042 9.188 3.589 1.00 22.35 C ATOM 171 CD ARG A 13 10.364 10.084 4.775 1.00 43.43 C ATOM 172 NE ARG A 13 10.626 11.461 4.364 1.00 1.21 N ATOM 173 CZ ARG A 13 11.105 12.393 5.181 1.00 51.24 C ATOM 174 NH1 ARG A 13 11.373 12.097 6.445 1.00 42.31 N ATOM 175 NH2 ARG A 13 11.317 13.624 4.733 1.00 53.23 N ATOM 0 H ARG A 13 10.290 6.677 2.129 1.00 54.53 H new ATOM 0 HA ARG A 13 11.171 7.062 4.717 1.00 44.41 H new ATOM 0 HB2 ARG A 13 8.572 7.664 3.284 1.00 14.11 H new ATOM 0 HB3 ARG A 13 8.799 8.117 4.962 1.00 14.11 H new ATOM 0 HG2 ARG A 13 10.963 8.925 3.069 1.00 22.35 H new ATOM 0 HG3 ARG A 13 9.419 9.732 2.879 1.00 22.35 H new ATOM 0 HD2 ARG A 13 9.532 10.068 5.479 1.00 43.43 H new ATOM 0 HD3 ARG A 13 11.234 9.691 5.301 1.00 43.43 H new ATOM 0 HE ARG A 13 10.431 11.721 3.397 1.00 1.21 H new ATOM 0 HH11 ARG A 13 11.212 11.152 6.793 1.00 42.31 H new ATOM 0 HH12 ARG A 13 11.741 12.814 7.070 1.00 42.31 H new ATOM 0 HH21 ARG A 13 11.112 13.855 3.761 1.00 53.23 H new ATOM 0 HH22 ARG A 13 11.685 14.339 5.361 1.00 53.23 H new ATOM 189 N HIS A 14 8.905 4.729 4.486 1.00 40.51 N ATOM 190 CA HIS A 14 8.217 3.673 5.219 1.00 14.23 C ATOM 191 C HIS A 14 9.189 2.911 6.115 1.00 51.22 C ATOM 192 O HIS A 14 8.869 2.581 7.257 1.00 13.32 O ATOM 193 CB HIS A 14 7.537 2.708 4.247 1.00 11.25 C ATOM 194 CG HIS A 14 6.924 1.517 4.917 1.00 70.21 C ATOM 195 ND1 HIS A 14 5.613 1.484 5.343 1.00 51.52 N ATOM 196 CD2 HIS A 14 7.450 0.310 5.232 1.00 41.14 C ATOM 197 CE1 HIS A 14 5.360 0.310 5.892 1.00 14.12 C ATOM 198 NE2 HIS A 14 6.458 -0.421 5.837 1.00 70.41 N ATOM 0 H HIS A 14 8.814 4.667 3.472 1.00 40.51 H new ATOM 0 HA HIS A 14 7.458 4.137 5.849 1.00 14.23 H new ATOM 0 HB2 HIS A 14 6.763 3.244 3.697 1.00 11.25 H new ATOM 0 HB3 HIS A 14 8.269 2.366 3.515 1.00 11.25 H new ATOM 0 HD2 HIS A 14 8.462 -0.017 5.043 1.00 41.14 H new ATOM 0 HE1 HIS A 14 4.415 0.000 6.314 1.00 14.12 H new ATOM 0 HE2 HIS A 14 6.554 -1.374 6.187 1.00 70.41 H new ATOM 206 N CYS A 15 10.377 2.634 5.589 1.00 61.24 N ATOM 207 CA CYS A 15 11.396 1.910 6.339 1.00 60.32 C ATOM 208 C CYS A 15 12.294 2.875 7.108 1.00 70.34 C ATOM 209 O CYS A 15 12.819 2.539 8.170 1.00 55.43 O ATOM 210 CB CYS A 15 12.241 1.052 5.395 1.00 72.21 C ATOM 211 SG CYS A 15 12.425 -0.680 5.929 1.00 72.24 S ATOM 0 H CYS A 15 10.658 2.900 4.645 1.00 61.24 H new ATOM 0 HA CYS A 15 10.892 1.261 7.055 1.00 60.32 H new ATOM 0 HB2 CYS A 15 11.789 1.069 4.403 1.00 72.21 H new ATOM 0 HB3 CYS A 15 13.231 1.500 5.302 1.00 72.21 H new ATOM 216 N VAL A 16 12.466 4.075 6.563 1.00 3.13 N ATOM 217 CA VAL A 16 13.299 5.090 7.198 1.00 62.22 C ATOM 218 C VAL A 16 12.835 5.370 8.623 1.00 73.24 C ATOM 219 O VAL A 16 13.617 5.808 9.467 1.00 74.44 O ATOM 220 CB VAL A 16 13.288 6.406 6.398 1.00 74.02 C ATOM 221 CG1 VAL A 16 14.128 7.463 7.097 1.00 43.41 C ATOM 222 CG2 VAL A 16 13.784 6.171 4.979 1.00 34.10 C ATOM 0 H VAL A 16 12.040 4.368 5.684 1.00 3.13 H new ATOM 0 HA VAL A 16 14.315 4.696 7.221 1.00 62.22 H new ATOM 0 HB VAL A 16 12.262 6.769 6.344 1.00 74.02 H new ATOM 0 HG11 VAL A 16 14.108 8.386 6.517 1.00 43.41 H new ATOM 0 HG12 VAL A 16 13.723 7.651 8.091 1.00 43.41 H new ATOM 0 HG13 VAL A 16 15.156 7.111 7.185 1.00 43.41 H new ATOM 0 HG21 VAL A 16 13.770 7.111 4.428 1.00 34.10 H new ATOM 0 HG22 VAL A 16 14.802 5.784 5.009 1.00 34.10 H new ATOM 0 HG23 VAL A 16 13.136 5.449 4.482 1.00 34.10 H new ATOM 232 N SER A 17 11.557 5.114 8.884 1.00 72.33 N ATOM 233 CA SER A 17 10.986 5.341 10.206 1.00 4.33 C ATOM 234 C SER A 17 11.289 4.171 11.137 1.00 4.12 C ATOM 235 O SER A 17 11.559 4.360 12.324 1.00 73.42 O ATOM 236 CB SER A 17 9.474 5.548 10.104 1.00 70.00 C ATOM 237 OG SER A 17 8.868 5.524 11.385 1.00 61.22 O ATOM 0 H SER A 17 10.897 4.749 8.197 1.00 72.33 H new ATOM 0 HA SER A 17 11.441 6.240 10.621 1.00 4.33 H new ATOM 0 HB2 SER A 17 9.266 6.501 9.618 1.00 70.00 H new ATOM 0 HB3 SER A 17 9.039 4.769 9.478 1.00 70.00 H new ATOM 0 HG SER A 17 7.902 5.660 11.292 1.00 61.22 H new ATOM 243 N LYS A 18 11.243 2.961 10.590 1.00 3.04 N ATOM 244 CA LYS A 18 11.514 1.758 11.369 1.00 55.20 C ATOM 245 C LYS A 18 12.907 1.812 11.987 1.00 31.02 C ATOM 246 O LYS A 18 13.094 1.462 13.152 1.00 72.13 O ATOM 247 CB LYS A 18 11.383 0.515 10.487 1.00 61.34 C ATOM 248 CG LYS A 18 9.988 -0.086 10.485 1.00 62.40 C ATOM 249 CD LYS A 18 9.106 0.554 9.426 1.00 24.20 C ATOM 250 CE LYS A 18 8.156 -0.459 8.805 1.00 3.22 C ATOM 251 NZ LYS A 18 6.779 -0.339 9.358 1.00 10.15 N ATOM 0 H LYS A 18 11.021 2.787 9.610 1.00 3.04 H new ATOM 0 HA LYS A 18 10.781 1.704 12.174 1.00 55.20 H new ATOM 0 HB2 LYS A 18 11.659 0.774 9.465 1.00 61.34 H new ATOM 0 HB3 LYS A 18 12.093 -0.238 10.828 1.00 61.34 H new ATOM 0 HG2 LYS A 18 10.054 -1.159 10.305 1.00 62.40 H new ATOM 0 HG3 LYS A 18 9.533 0.045 11.467 1.00 62.40 H new ATOM 0 HD2 LYS A 18 8.532 1.367 9.871 1.00 24.20 H new ATOM 0 HD3 LYS A 18 9.730 0.993 8.648 1.00 24.20 H new ATOM 0 HE2 LYS A 18 8.127 -0.315 7.725 1.00 3.22 H new ATOM 0 HE3 LYS A 18 8.532 -1.466 8.983 1.00 3.22 H new ATOM 0 HZ1 LYS A 18 6.162 -1.046 8.910 1.00 10.15 H new ATOM 0 HZ2 LYS A 18 6.802 -0.501 10.385 1.00 10.15 H new ATOM 0 HZ3 LYS A 18 6.410 0.614 9.166 1.00 10.15 H new ATOM 265 N GLY A 19 13.883 2.254 11.199 1.00 14.25 N ATOM 266 CA GLY A 19 15.246 2.347 11.688 1.00 71.10 C ATOM 267 C GLY A 19 16.269 2.052 10.610 1.00 65.44 C ATOM 268 O GLY A 19 17.434 2.434 10.728 1.00 52.55 O ATOM 0 H GLY A 19 13.754 2.549 10.231 1.00 14.25 H new ATOM 0 HA2 GLY A 19 15.419 3.347 12.085 1.00 71.10 H new ATOM 0 HA3 GLY A 19 15.381 1.649 12.514 1.00 71.10 H new ATOM 272 N TYR A 20 15.836 1.368 9.557 1.00 63.44 N ATOM 273 CA TYR A 20 16.725 1.017 8.455 1.00 55.33 C ATOM 274 C TYR A 20 17.019 2.235 7.584 1.00 2.12 C ATOM 275 O TYR A 20 16.456 3.311 7.788 1.00 33.12 O ATOM 276 CB TYR A 20 16.104 -0.093 7.605 1.00 51.11 C ATOM 277 CG TYR A 20 15.598 -1.265 8.415 1.00 14.43 C ATOM 278 CD1 TYR A 20 16.443 -2.310 8.765 1.00 60.23 C ATOM 279 CD2 TYR A 20 14.274 -1.325 8.833 1.00 74.34 C ATOM 280 CE1 TYR A 20 15.984 -3.383 9.504 1.00 4.04 C ATOM 281 CE2 TYR A 20 13.807 -2.393 9.574 1.00 75.41 C ATOM 282 CZ TYR A 20 14.666 -3.420 9.907 1.00 54.12 C ATOM 283 OH TYR A 20 14.205 -4.486 10.645 1.00 62.10 O ATOM 0 H TYR A 20 14.875 1.045 9.443 1.00 63.44 H new ATOM 0 HA TYR A 20 17.664 0.660 8.878 1.00 55.33 H new ATOM 0 HB2 TYR A 20 15.278 0.322 7.027 1.00 51.11 H new ATOM 0 HB3 TYR A 20 16.845 -0.449 6.890 1.00 51.11 H new ATOM 0 HD1 TYR A 20 17.477 -2.283 8.454 1.00 60.23 H new ATOM 0 HD2 TYR A 20 13.599 -0.523 8.574 1.00 74.34 H new ATOM 0 HE1 TYR A 20 16.654 -4.189 9.765 1.00 4.04 H new ATOM 0 HE2 TYR A 20 12.775 -2.424 9.891 1.00 75.41 H new ATOM 0 HH TYR A 20 13.255 -4.357 10.848 1.00 62.10 H new ATOM 293 N THR A 21 17.907 2.058 6.611 1.00 70.44 N ATOM 294 CA THR A 21 18.278 3.140 5.708 1.00 3.12 C ATOM 295 C THR A 21 17.091 3.580 4.859 1.00 0.14 C ATOM 296 O THR A 21 16.985 4.745 4.480 1.00 51.45 O ATOM 297 CB THR A 21 19.434 2.725 4.778 1.00 32.22 C ATOM 298 OG1 THR A 21 19.919 3.865 4.060 1.00 33.11 O ATOM 299 CG2 THR A 21 18.980 1.656 3.796 1.00 62.33 C ATOM 0 H THR A 21 18.383 1.175 6.428 1.00 70.44 H new ATOM 0 HA THR A 21 18.604 3.973 6.331 1.00 3.12 H new ATOM 0 HB THR A 21 20.236 2.315 5.392 1.00 32.22 H new ATOM 0 HG1 THR A 21 20.655 3.593 3.472 1.00 33.11 H new ATOM 0 HG21 THR A 21 19.813 1.379 3.150 1.00 62.33 H new ATOM 0 HG22 THR A 21 18.639 0.778 4.345 1.00 62.33 H new ATOM 0 HG23 THR A 21 18.162 2.044 3.188 1.00 62.33 H new ATOM 307 N GLY A 22 16.198 2.639 4.566 1.00 44.45 N ATOM 308 CA GLY A 22 15.029 2.951 3.764 1.00 65.43 C ATOM 309 C GLY A 22 14.590 1.784 2.902 1.00 63.43 C ATOM 310 O GLY A 22 15.407 0.953 2.506 1.00 42.45 O ATOM 0 H GLY A 22 16.263 1.667 4.869 1.00 44.45 H new ATOM 0 HA2 GLY A 22 14.209 3.243 4.420 1.00 65.43 H new ATOM 0 HA3 GLY A 22 15.247 3.808 3.127 1.00 65.43 H new ATOM 314 N GLY A 23 13.294 1.719 2.612 1.00 63.35 N ATOM 315 CA GLY A 23 12.770 0.640 1.795 1.00 62.15 C ATOM 316 C GLY A 23 12.706 1.004 0.325 1.00 42.34 C ATOM 317 O GLY A 23 11.979 1.917 -0.064 1.00 75.34 O ATOM 0 H GLY A 23 12.598 2.394 2.928 1.00 63.35 H new ATOM 0 HA2 GLY A 23 13.396 -0.243 1.920 1.00 62.15 H new ATOM 0 HA3 GLY A 23 11.772 0.376 2.144 1.00 62.15 H new ATOM 321 N ASN A 24 13.472 0.290 -0.494 1.00 53.24 N ATOM 322 CA ASN A 24 13.501 0.545 -1.930 1.00 54.00 C ATOM 323 C ASN A 24 12.940 -0.644 -2.705 1.00 2.31 C ATOM 324 O ASN A 24 12.960 -1.777 -2.224 1.00 72.32 O ATOM 325 CB ASN A 24 14.931 0.838 -2.388 1.00 54.53 C ATOM 326 CG ASN A 24 15.737 1.571 -1.333 1.00 60.32 C ATOM 327 OD1 ASN A 24 16.866 1.190 -1.024 1.00 44.22 O ATOM 328 ND2 ASN A 24 15.159 2.628 -0.775 1.00 32.45 N ATOM 0 H ASN A 24 14.081 -0.469 -0.188 1.00 53.24 H new ATOM 0 HA ASN A 24 12.876 1.415 -2.132 1.00 54.00 H new ATOM 0 HB2 ASN A 24 15.429 -0.099 -2.636 1.00 54.53 H new ATOM 0 HB3 ASN A 24 14.903 1.435 -3.300 1.00 54.53 H new ATOM 0 HD21 ASN A 24 15.653 3.161 -0.059 1.00 32.45 H new ATOM 0 HD22 ASN A 24 14.221 2.907 -1.062 1.00 32.45 H new ATOM 335 N CYS A 25 12.441 -0.377 -3.907 1.00 65.14 N ATOM 336 CA CYS A 25 11.875 -1.423 -4.750 1.00 65.32 C ATOM 337 C CYS A 25 12.819 -1.765 -5.900 1.00 73.11 C ATOM 338 O CYS A 25 13.562 -0.910 -6.382 1.00 22.23 O ATOM 339 CB CYS A 25 10.518 -0.984 -5.303 1.00 3.41 C ATOM 340 SG CYS A 25 9.279 -0.611 -4.021 1.00 33.51 S ATOM 0 H CYS A 25 12.417 0.556 -4.319 1.00 65.14 H new ATOM 0 HA CYS A 25 11.739 -2.314 -4.137 1.00 65.32 H new ATOM 0 HB2 CYS A 25 10.660 -0.100 -5.925 1.00 3.41 H new ATOM 0 HB3 CYS A 25 10.130 -1.770 -5.951 1.00 3.41 H new ATOM 345 N ARG A 26 12.782 -3.020 -6.335 1.00 72.40 N ATOM 346 CA ARG A 26 13.633 -3.476 -7.427 1.00 44.13 C ATOM 347 C ARG A 26 12.955 -4.592 -8.216 1.00 62.12 C ATOM 348 O ARG A 26 11.855 -5.026 -7.877 1.00 41.11 O ATOM 349 CB ARG A 26 14.978 -3.964 -6.885 1.00 34.44 C ATOM 350 CG ARG A 26 15.811 -2.867 -6.243 1.00 53.33 C ATOM 351 CD ARG A 26 16.277 -1.848 -7.272 1.00 20.32 C ATOM 352 NE ARG A 26 17.715 -1.607 -7.190 1.00 10.31 N ATOM 353 CZ ARG A 26 18.629 -2.439 -7.676 1.00 31.22 C ATOM 354 NH1 ARG A 26 18.256 -3.561 -8.275 1.00 62.45 N ATOM 355 NH2 ARG A 26 19.919 -2.150 -7.563 1.00 11.43 N ATOM 0 H ARG A 26 12.171 -3.739 -5.948 1.00 72.40 H new ATOM 0 HA ARG A 26 13.803 -2.633 -8.097 1.00 44.13 H new ATOM 0 HB2 ARG A 26 14.801 -4.750 -6.151 1.00 34.44 H new ATOM 0 HB3 ARG A 26 15.548 -4.411 -7.700 1.00 34.44 H new ATOM 0 HG2 ARG A 26 15.224 -2.366 -5.473 1.00 53.33 H new ATOM 0 HG3 ARG A 26 16.676 -3.308 -5.748 1.00 53.33 H new ATOM 0 HD2 ARG A 26 16.025 -2.201 -8.272 1.00 20.32 H new ATOM 0 HD3 ARG A 26 15.743 -0.910 -7.121 1.00 20.32 H new ATOM 0 HE ARG A 26 18.035 -0.752 -6.734 1.00 10.31 H new ATOM 0 HH11 ARG A 26 17.265 -3.787 -8.363 1.00 62.45 H new ATOM 0 HH12 ARG A 26 18.960 -4.199 -8.648 1.00 62.45 H new ATOM 0 HH21 ARG A 26 20.210 -1.288 -7.102 1.00 11.43 H new ATOM 0 HH22 ARG A 26 20.620 -2.790 -7.937 1.00 11.43 H new ATOM 369 N GLY A 27 13.620 -5.052 -9.272 1.00 22.54 N ATOM 370 CA GLY A 27 13.066 -6.113 -10.093 1.00 23.24 C ATOM 371 C GLY A 27 13.523 -7.489 -9.648 1.00 41.34 C ATOM 372 O GLY A 27 13.792 -8.359 -10.476 1.00 65.41 O ATOM 0 H GLY A 27 14.532 -4.709 -9.573 1.00 22.54 H new ATOM 0 HA2 GLY A 27 11.978 -6.066 -10.057 1.00 23.24 H new ATOM 0 HA3 GLY A 27 13.358 -5.955 -11.131 1.00 23.24 H new ATOM 376 N LYS A 28 13.613 -7.686 -8.337 1.00 54.15 N ATOM 377 CA LYS A 28 14.040 -8.965 -7.783 1.00 45.31 C ATOM 378 C LYS A 28 13.225 -10.112 -8.370 1.00 71.41 C ATOM 379 O LYS A 28 13.719 -11.232 -8.503 1.00 61.44 O ATOM 380 CB LYS A 28 13.903 -8.955 -6.259 1.00 1.21 C ATOM 381 CG LYS A 28 12.586 -8.377 -5.771 1.00 31.33 C ATOM 382 CD LYS A 28 12.756 -6.958 -5.257 1.00 12.52 C ATOM 383 CE LYS A 28 12.987 -6.933 -3.754 1.00 5.23 C ATOM 384 NZ LYS A 28 14.124 -7.807 -3.353 1.00 63.42 N ATOM 0 H LYS A 28 13.396 -6.976 -7.638 1.00 54.15 H new ATOM 0 HA LYS A 28 15.087 -9.115 -8.047 1.00 45.31 H new ATOM 0 HB2 LYS A 28 14.003 -9.975 -5.887 1.00 1.21 H new ATOM 0 HB3 LYS A 28 14.724 -8.378 -5.832 1.00 1.21 H new ATOM 0 HG2 LYS A 28 11.860 -8.386 -6.584 1.00 31.33 H new ATOM 0 HG3 LYS A 28 12.183 -9.006 -4.978 1.00 31.33 H new ATOM 0 HD2 LYS A 28 13.597 -6.485 -5.763 1.00 12.52 H new ATOM 0 HD3 LYS A 28 11.869 -6.373 -5.499 1.00 12.52 H new ATOM 0 HE2 LYS A 28 13.185 -5.910 -3.434 1.00 5.23 H new ATOM 0 HE3 LYS A 28 12.081 -7.258 -3.242 1.00 5.23 H new ATOM 0 HZ1 LYS A 28 14.303 -7.698 -2.334 1.00 63.42 H new ATOM 0 HZ2 LYS A 28 13.889 -8.799 -3.559 1.00 63.42 H new ATOM 0 HZ3 LYS A 28 14.975 -7.536 -3.886 1.00 63.42 H new ATOM 398 N ILE A 29 11.976 -9.826 -8.720 1.00 54.22 N ATOM 399 CA ILE A 29 11.094 -10.834 -9.295 1.00 53.23 C ATOM 400 C ILE A 29 10.029 -10.193 -10.179 1.00 14.15 C ATOM 401 O ILE A 29 9.708 -10.704 -11.252 1.00 11.13 O ATOM 402 CB ILE A 29 10.403 -11.668 -8.200 1.00 73.04 C ATOM 403 CG1 ILE A 29 9.857 -10.755 -7.101 1.00 1.41 C ATOM 404 CG2 ILE A 29 11.373 -12.686 -7.619 1.00 14.54 C ATOM 405 CD1 ILE A 29 9.181 -11.503 -5.974 1.00 33.21 C ATOM 0 H ILE A 29 11.552 -8.904 -8.616 1.00 54.22 H new ATOM 0 HA ILE A 29 11.718 -11.491 -9.901 1.00 53.23 H new ATOM 0 HB ILE A 29 9.567 -12.206 -8.647 1.00 73.04 H new ATOM 0 HG12 ILE A 29 10.675 -10.162 -6.693 1.00 1.41 H new ATOM 0 HG13 ILE A 29 9.145 -10.056 -7.541 1.00 1.41 H new ATOM 0 HG21 ILE A 29 10.870 -13.268 -6.846 1.00 14.54 H new ATOM 0 HG22 ILE A 29 11.717 -13.353 -8.409 1.00 14.54 H new ATOM 0 HG23 ILE A 29 12.228 -12.167 -7.184 1.00 14.54 H new ATOM 0 HD11 ILE A 29 8.819 -10.792 -5.231 1.00 33.21 H new ATOM 0 HD12 ILE A 29 8.341 -12.075 -6.369 1.00 33.21 H new ATOM 0 HD13 ILE A 29 9.895 -12.182 -5.508 1.00 33.21 H new ATOM 417 N ARG A 30 9.485 -9.070 -9.720 1.00 61.04 N ATOM 418 CA ARG A 30 8.456 -8.358 -10.469 1.00 63.32 C ATOM 419 C ARG A 30 8.077 -7.057 -9.769 1.00 53.31 C ATOM 420 O ARG A 30 6.916 -6.846 -9.418 1.00 42.10 O ATOM 421 CB ARG A 30 7.217 -9.239 -10.638 1.00 60.21 C ATOM 422 CG ARG A 30 6.428 -8.944 -11.903 1.00 14.31 C ATOM 423 CD ARG A 30 5.315 -9.958 -12.115 1.00 34.14 C ATOM 424 NE ARG A 30 4.052 -9.515 -11.530 1.00 52.02 N ATOM 425 CZ ARG A 30 3.050 -10.336 -11.235 1.00 63.32 C ATOM 426 NH1 ARG A 30 3.164 -11.636 -11.468 1.00 61.54 N ATOM 427 NH2 ARG A 30 1.932 -9.857 -10.705 1.00 60.31 N ATOM 0 H ARG A 30 9.740 -8.634 -8.834 1.00 61.04 H new ATOM 0 HA ARG A 30 8.859 -8.117 -11.453 1.00 63.32 H new ATOM 0 HB2 ARG A 30 7.524 -10.285 -10.647 1.00 60.21 H new ATOM 0 HB3 ARG A 30 6.566 -9.105 -9.774 1.00 60.21 H new ATOM 0 HG2 ARG A 30 6.002 -7.942 -11.842 1.00 14.31 H new ATOM 0 HG3 ARG A 30 7.099 -8.954 -12.762 1.00 14.31 H new ATOM 0 HD2 ARG A 30 5.179 -10.129 -13.183 1.00 34.14 H new ATOM 0 HD3 ARG A 30 5.604 -10.912 -11.673 1.00 34.14 H new ATOM 0 HE ARG A 30 3.933 -8.520 -11.337 1.00 52.02 H new ATOM 0 HH11 ARG A 30 4.022 -12.008 -11.875 1.00 61.54 H new ATOM 0 HH12 ARG A 30 2.393 -12.264 -11.241 1.00 61.54 H new ATOM 0 HH21 ARG A 30 1.841 -8.857 -10.524 1.00 60.31 H new ATOM 0 HH22 ARG A 30 1.163 -10.488 -10.479 1.00 60.31 H new ATOM 441 N GLN A 31 9.063 -6.189 -9.570 1.00 2.34 N ATOM 442 CA GLN A 31 8.832 -4.909 -8.910 1.00 42.23 C ATOM 443 C GLN A 31 8.337 -5.113 -7.482 1.00 70.55 C ATOM 444 O GLN A 31 7.144 -4.990 -7.203 1.00 52.34 O ATOM 445 CB GLN A 31 7.818 -4.080 -9.701 1.00 2.24 C ATOM 446 CG GLN A 31 8.457 -3.050 -10.618 1.00 3.21 C ATOM 447 CD GLN A 31 7.737 -2.924 -11.946 1.00 20.41 C ATOM 448 OE1 GLN A 31 7.456 -3.923 -12.609 1.00 54.24 O ATOM 449 NE2 GLN A 31 7.434 -1.693 -12.341 1.00 61.54 N ATOM 0 H GLN A 31 10.029 -6.348 -9.856 1.00 2.34 H new ATOM 0 HA GLN A 31 9.780 -4.372 -8.872 1.00 42.23 H new ATOM 0 HB2 GLN A 31 7.199 -4.751 -10.297 1.00 2.24 H new ATOM 0 HB3 GLN A 31 7.154 -3.570 -9.003 1.00 2.24 H new ATOM 0 HG2 GLN A 31 8.464 -2.081 -10.120 1.00 3.21 H new ATOM 0 HG3 GLN A 31 9.497 -3.324 -10.797 1.00 3.21 H new ATOM 0 HE21 GLN A 31 7.686 -0.894 -11.759 1.00 61.54 H new ATOM 0 HE22 GLN A 31 6.949 -1.546 -13.226 1.00 61.54 H new ATOM 458 N THR A 32 9.261 -5.428 -6.580 1.00 22.00 N ATOM 459 CA THR A 32 8.919 -5.652 -5.181 1.00 53.52 C ATOM 460 C THR A 32 9.727 -4.740 -4.265 1.00 21.32 C ATOM 461 O THR A 32 10.865 -4.384 -4.573 1.00 52.20 O ATOM 462 CB THR A 32 9.159 -7.117 -4.771 1.00 51.22 C ATOM 463 OG1 THR A 32 8.491 -7.996 -5.683 1.00 30.33 O ATOM 464 CG2 THR A 32 8.661 -7.371 -3.356 1.00 64.33 C ATOM 0 H THR A 32 10.253 -5.534 -6.794 1.00 22.00 H new ATOM 0 HA THR A 32 7.859 -5.423 -5.074 1.00 53.52 H new ATOM 0 HB THR A 32 10.231 -7.309 -4.801 1.00 51.22 H new ATOM 0 HG1 THR A 32 8.091 -8.740 -5.186 1.00 30.33 H new ATOM 0 HG21 THR A 32 8.841 -8.412 -3.088 1.00 64.33 H new ATOM 0 HG22 THR A 32 9.192 -6.721 -2.661 1.00 64.33 H new ATOM 0 HG23 THR A 32 7.592 -7.162 -3.303 1.00 64.33 H new ATOM 472 N CYS A 33 9.133 -4.366 -3.136 1.00 64.43 N ATOM 473 CA CYS A 33 9.798 -3.496 -2.174 1.00 22.43 C ATOM 474 C CYS A 33 10.673 -4.307 -1.221 1.00 53.14 C ATOM 475 O CYS A 33 10.436 -5.496 -1.004 1.00 4.32 O ATOM 476 CB CYS A 33 8.764 -2.697 -1.378 1.00 43.25 C ATOM 477 SG CYS A 33 8.931 -0.891 -1.548 1.00 11.44 S ATOM 0 H CYS A 33 8.192 -4.652 -2.865 1.00 64.43 H new ATOM 0 HA CYS A 33 10.435 -2.805 -2.726 1.00 22.43 H new ATOM 0 HB2 CYS A 33 7.765 -2.991 -1.701 1.00 43.25 H new ATOM 0 HB3 CYS A 33 8.849 -2.962 -0.324 1.00 43.25 H new ATOM 0 HG CYS A 33 8.335 -0.304 -0.553 1.00 11.44 H new ATOM 482 N HIS A 34 11.684 -3.655 -0.656 1.00 70.10 N ATOM 483 CA HIS A 34 12.594 -4.314 0.274 1.00 31.40 C ATOM 484 C HIS A 34 13.326 -3.290 1.136 1.00 62.23 C ATOM 485 O HIS A 34 13.645 -2.193 0.678 1.00 40.53 O ATOM 486 CB HIS A 34 13.604 -5.172 -0.489 1.00 41.42 C ATOM 487 CG HIS A 34 14.320 -6.165 0.374 1.00 51.43 C ATOM 488 ND1 HIS A 34 13.674 -7.178 1.050 1.00 51.10 N ATOM 489 CD2 HIS A 34 15.635 -6.297 0.667 1.00 14.14 C ATOM 490 CE1 HIS A 34 14.560 -7.889 1.724 1.00 71.43 C ATOM 491 NE2 HIS A 34 15.758 -7.376 1.508 1.00 15.21 N ATOM 0 H HIS A 34 11.894 -2.671 -0.826 1.00 70.10 H new ATOM 0 HA HIS A 34 12.004 -4.956 0.927 1.00 31.40 H new ATOM 0 HB2 HIS A 34 13.087 -5.704 -1.288 1.00 41.42 H new ATOM 0 HB3 HIS A 34 14.337 -4.520 -0.963 1.00 41.42 H new ATOM 0 HD2 HIS A 34 16.438 -5.671 0.307 1.00 14.14 H new ATOM 0 HE1 HIS A 34 14.342 -8.745 2.346 1.00 71.43 H new ATOM 0 HE2 HIS A 34 16.632 -7.724 1.902 1.00 15.21 H new ATOM 499 N CYS A 35 13.589 -3.656 2.386 1.00 43.12 N ATOM 500 CA CYS A 35 14.283 -2.769 3.313 1.00 74.45 C ATOM 501 C CYS A 35 15.780 -3.062 3.328 1.00 21.31 C ATOM 502 O CYS A 35 16.197 -4.220 3.301 1.00 22.51 O ATOM 503 CB CYS A 35 13.708 -2.920 4.722 1.00 34.53 C ATOM 504 SG CYS A 35 12.162 -1.997 4.998 1.00 74.25 S ATOM 0 H CYS A 35 13.332 -4.561 2.781 1.00 43.12 H new ATOM 0 HA CYS A 35 14.135 -1.743 2.976 1.00 74.45 H new ATOM 0 HB2 CYS A 35 13.527 -3.977 4.918 1.00 34.53 H new ATOM 0 HB3 CYS A 35 14.452 -2.585 5.444 1.00 34.53 H new ATOM 509 N TYR A 36 16.583 -2.005 3.372 1.00 64.30 N ATOM 510 CA TYR A 36 18.034 -2.148 3.389 1.00 64.20 C ATOM 511 C TYR A 36 18.628 -1.532 4.652 1.00 13.31 C ATOM 512 O TYR A 36 19.842 -1.378 4.768 1.00 64.22 O ATOM 513 CB TYR A 36 18.647 -1.491 2.151 1.00 21.10 C ATOM 514 CG TYR A 36 18.038 -1.964 0.850 1.00 25.44 C ATOM 515 CD1 TYR A 36 16.839 -1.436 0.389 1.00 64.15 C ATOM 516 CD2 TYR A 36 18.663 -2.940 0.083 1.00 45.43 C ATOM 517 CE1 TYR A 36 16.280 -1.866 -0.799 1.00 34.32 C ATOM 518 CE2 TYR A 36 18.112 -3.375 -1.107 1.00 14.23 C ATOM 519 CZ TYR A 36 16.919 -2.836 -1.543 1.00 4.41 C ATOM 520 OH TYR A 36 16.366 -3.266 -2.727 1.00 13.31 O ATOM 0 H TYR A 36 16.254 -1.040 3.397 1.00 64.30 H new ATOM 0 HA TYR A 36 18.268 -3.212 3.381 1.00 64.20 H new ATOM 0 HB2 TYR A 36 18.527 -0.410 2.227 1.00 21.10 H new ATOM 0 HB3 TYR A 36 19.718 -1.693 2.136 1.00 21.10 H new ATOM 0 HD1 TYR A 36 16.335 -0.677 0.969 1.00 64.15 H new ATOM 0 HD2 TYR A 36 19.595 -3.366 0.423 1.00 45.43 H new ATOM 0 HE1 TYR A 36 15.347 -1.445 -1.144 1.00 34.32 H new ATOM 0 HE2 TYR A 36 18.612 -4.132 -1.692 1.00 14.23 H new ATOM 0 HH TYR A 36 16.942 -3.951 -3.127 1.00 13.31 H new