USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 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 24 ASN : amide:sc= -0.882 K(o=-1.1,f=0.5) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= -0.2 USER MOD Single : A 7 ASN : amide:sc= -1.86 K(o=-1.9,f=-3.2!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.445 X(o=-0.45,f=-0.55) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.0705 (180deg=-0.64) 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 28 LYS NZ :NH3+ 174:sc= -0.296 (180deg=-0.382) USER MOD Single : A 31 GLN : amide:sc=-0.00716 X(o=-0.0072,f=0) USER MOD Single : A 32 THR OG1 : rot -130:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.095 X(o=-0.095,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.634 3.095 -3.876 1.00 65.10 N ATOM 29 CA GLY A 3 4.854 3.662 -4.421 1.00 70.13 C ATOM 30 C GLY A 3 5.908 2.609 -4.702 1.00 53.14 C ATOM 31 O GLY A 3 6.049 1.645 -3.949 1.00 43.15 O ATOM 0 HA2 GLY A 3 4.623 4.195 -5.343 1.00 70.13 H new ATOM 0 HA3 GLY A 3 5.255 4.395 -3.721 1.00 70.13 H new ATOM 35 N CYS A 4 6.649 2.792 -5.790 1.00 73.42 N ATOM 36 CA CYS A 4 7.694 1.849 -6.171 1.00 53.22 C ATOM 37 C CYS A 4 8.377 2.288 -7.463 1.00 62.11 C ATOM 38 O CYS A 4 9.581 2.545 -7.502 1.00 33.41 O ATOM 39 CB CYS A 4 7.107 0.447 -6.342 1.00 60.45 C ATOM 40 SG CYS A 4 7.772 -0.785 -5.177 1.00 23.13 S ATOM 0 H CYS A 4 6.545 3.585 -6.423 1.00 73.42 H new ATOM 0 HA CYS A 4 8.439 1.829 -5.375 1.00 53.22 H new ATOM 0 HB2 CYS A 4 6.025 0.500 -6.219 1.00 60.45 H new ATOM 0 HB3 CYS A 4 7.296 0.107 -7.360 1.00 60.45 H new ATOM 45 N PRO A 5 7.592 2.377 -8.547 1.00 61.50 N ATOM 46 CA PRO A 5 8.099 2.785 -9.860 1.00 62.25 C ATOM 47 C PRO A 5 8.487 4.259 -9.900 1.00 14.13 C ATOM 48 O PRO A 5 9.544 4.619 -10.416 1.00 64.13 O ATOM 49 CB PRO A 5 6.917 2.517 -10.796 1.00 4.42 C ATOM 50 CG PRO A 5 5.715 2.597 -9.920 1.00 2.44 C ATOM 51 CD PRO A 5 6.149 2.086 -8.574 1.00 31.42 C ATOM 0 HA PRO A 5 9.006 2.246 -10.132 1.00 62.25 H new ATOM 0 HB2 PRO A 5 6.872 3.254 -11.598 1.00 4.42 H new ATOM 0 HB3 PRO A 5 6.999 1.538 -11.267 1.00 4.42 H new ATOM 0 HG2 PRO A 5 5.351 3.622 -9.849 1.00 2.44 H new ATOM 0 HG3 PRO A 5 4.899 1.996 -10.321 1.00 2.44 H new ATOM 0 HD2 PRO A 5 5.622 2.590 -7.764 1.00 31.42 H new ATOM 0 HD3 PRO A 5 5.952 1.019 -8.467 1.00 31.42 H new ATOM 59 N TRP A 6 7.624 5.107 -9.351 1.00 25.04 N ATOM 60 CA TRP A 6 7.878 6.543 -9.323 1.00 14.22 C ATOM 61 C TRP A 6 7.878 7.068 -7.891 1.00 44.24 C ATOM 62 O TRP A 6 8.636 7.977 -7.555 1.00 21.15 O ATOM 63 CB TRP A 6 6.825 7.283 -10.150 1.00 44.41 C ATOM 64 CG TRP A 6 5.541 6.525 -10.293 1.00 73.31 C ATOM 65 CD1 TRP A 6 5.169 5.732 -11.341 1.00 43.25 C ATOM 66 CD2 TRP A 6 4.458 6.489 -9.357 1.00 52.13 C ATOM 67 NE1 TRP A 6 3.921 5.206 -11.114 1.00 35.04 N ATOM 68 CE2 TRP A 6 3.463 5.654 -9.903 1.00 11.41 C ATOM 69 CE3 TRP A 6 4.232 7.079 -8.111 1.00 5.22 C ATOM 70 CZ2 TRP A 6 2.263 5.398 -9.244 1.00 42.14 C ATOM 71 CZ3 TRP A 6 3.041 6.824 -7.459 1.00 1.24 C ATOM 72 CH2 TRP A 6 2.069 5.989 -8.026 1.00 1.14 C ATOM 0 H TRP A 6 6.744 4.825 -8.920 1.00 25.04 H new ATOM 0 HA TRP A 6 8.862 6.722 -9.756 1.00 14.22 H new ATOM 0 HB2 TRP A 6 6.619 8.247 -9.684 1.00 44.41 H new ATOM 0 HB3 TRP A 6 7.230 7.488 -11.141 1.00 44.41 H new ATOM 0 HD1 TRP A 6 5.769 5.546 -12.220 1.00 43.25 H new ATOM 0 HE1 TRP A 6 3.417 4.583 -11.745 1.00 35.04 H new ATOM 0 HE3 TRP A 6 4.975 7.723 -7.665 1.00 5.22 H new ATOM 0 HZ2 TRP A 6 1.512 4.755 -9.679 1.00 42.14 H new ATOM 0 HZ3 TRP A 6 2.856 7.276 -6.496 1.00 1.24 H new ATOM 0 HH2 TRP A 6 1.149 5.809 -7.491 1.00 1.14 H new ATOM 83 N ASN A 7 7.024 6.490 -7.053 1.00 64.10 N ATOM 84 CA ASN A 7 6.927 6.901 -5.657 1.00 62.31 C ATOM 85 C ASN A 7 7.878 6.088 -4.783 1.00 41.34 C ATOM 86 O ASN A 7 7.471 5.126 -4.133 1.00 71.04 O ATOM 87 CB ASN A 7 5.491 6.738 -5.155 1.00 0.41 C ATOM 88 CG ASN A 7 4.751 8.060 -5.083 1.00 11.11 C ATOM 89 OD1 ASN A 7 5.148 9.042 -5.711 1.00 23.25 O ATOM 90 ND2 ASN A 7 3.668 8.091 -4.315 1.00 21.53 N ATOM 0 H ASN A 7 6.389 5.736 -7.316 1.00 64.10 H new ATOM 0 HA ASN A 7 7.211 7.951 -5.593 1.00 62.31 H new ATOM 0 HB2 ASN A 7 4.953 6.059 -5.816 1.00 0.41 H new ATOM 0 HB3 ASN A 7 5.504 6.278 -4.167 1.00 0.41 H new ATOM 0 HD21 ASN A 7 3.129 8.953 -4.228 1.00 21.53 H new ATOM 0 HD22 ASN A 7 3.375 7.253 -3.812 1.00 21.53 H new ATOM 97 N ALA A 8 9.147 6.484 -4.773 1.00 71.31 N ATOM 98 CA ALA A 8 10.155 5.794 -3.978 1.00 4.54 C ATOM 99 C ALA A 8 10.203 6.344 -2.556 1.00 33.42 C ATOM 100 O ALA A 8 10.557 5.631 -1.616 1.00 53.02 O ATOM 101 CB ALA A 8 11.521 5.915 -4.638 1.00 30.34 C ATOM 0 H ALA A 8 9.501 7.278 -5.306 1.00 71.31 H new ATOM 0 HA ALA A 8 9.881 4.740 -3.924 1.00 4.54 H new ATOM 0 HB1 ALA A 8 12.264 5.395 -4.034 1.00 30.34 H new ATOM 0 HB2 ALA A 8 11.486 5.469 -5.632 1.00 30.34 H new ATOM 0 HB3 ALA A 8 11.793 6.967 -4.722 1.00 30.34 H new ATOM 107 N TYR A 9 9.845 7.614 -2.405 1.00 73.12 N ATOM 108 CA TYR A 9 9.849 8.259 -1.098 1.00 5.42 C ATOM 109 C TYR A 9 8.936 7.523 -0.123 1.00 71.41 C ATOM 110 O TYR A 9 9.193 7.489 1.080 1.00 70.32 O ATOM 111 CB TYR A 9 9.408 9.718 -1.224 1.00 52.45 C ATOM 112 CG TYR A 9 10.458 10.710 -0.778 1.00 64.02 C ATOM 113 CD1 TYR A 9 11.707 10.750 -1.387 1.00 53.31 C ATOM 114 CD2 TYR A 9 10.203 11.606 0.253 1.00 63.23 C ATOM 115 CE1 TYR A 9 12.670 11.654 -0.982 1.00 41.03 C ATOM 116 CE2 TYR A 9 11.160 12.514 0.663 1.00 70.10 C ATOM 117 CZ TYR A 9 12.392 12.534 0.043 1.00 72.03 C ATOM 118 OH TYR A 9 13.348 13.436 0.449 1.00 11.14 O ATOM 0 H TYR A 9 9.548 8.217 -3.172 1.00 73.12 H new ATOM 0 HA TYR A 9 10.867 8.226 -0.709 1.00 5.42 H new ATOM 0 HB2 TYR A 9 9.147 9.921 -2.263 1.00 52.45 H new ATOM 0 HB3 TYR A 9 8.505 9.868 -0.633 1.00 52.45 H new ATOM 0 HD1 TYR A 9 11.928 10.063 -2.190 1.00 53.31 H new ATOM 0 HD2 TYR A 9 9.240 11.592 0.742 1.00 63.23 H new ATOM 0 HE1 TYR A 9 13.636 11.672 -1.466 1.00 41.03 H new ATOM 0 HE2 TYR A 9 10.945 13.205 1.465 1.00 70.10 H new ATOM 0 HH TYR A 9 12.992 13.983 1.180 1.00 11.14 H new ATOM 128 N GLU A 10 7.868 6.933 -0.653 1.00 5.32 N ATOM 129 CA GLU A 10 6.916 6.197 0.170 1.00 22.10 C ATOM 130 C GLU A 10 7.553 4.932 0.739 1.00 11.44 C ATOM 131 O GLU A 10 7.689 4.785 1.954 1.00 4.13 O ATOM 132 CB GLU A 10 5.676 5.832 -0.649 1.00 11.54 C ATOM 133 CG GLU A 10 4.368 6.194 0.035 1.00 72.41 C ATOM 134 CD GLU A 10 3.835 7.545 -0.402 1.00 21.45 C ATOM 135 OE1 GLU A 10 4.656 8.452 -0.652 1.00 14.54 O ATOM 136 OE2 GLU A 10 2.599 7.694 -0.493 1.00 12.32 O ATOM 0 H GLU A 10 7.641 6.951 -1.647 1.00 5.32 H new ATOM 0 HA GLU A 10 6.619 6.839 1.000 1.00 22.10 H new ATOM 0 HB2 GLU A 10 5.725 6.339 -1.613 1.00 11.54 H new ATOM 0 HB3 GLU A 10 5.687 4.761 -0.851 1.00 11.54 H new ATOM 0 HG2 GLU A 10 3.625 5.427 -0.182 1.00 72.41 H new ATOM 0 HG3 GLU A 10 4.516 6.198 1.115 1.00 72.41 H new ATOM 143 N CYS A 11 7.940 4.022 -0.147 1.00 64.52 N ATOM 144 CA CYS A 11 8.562 2.769 0.265 1.00 73.43 C ATOM 145 C CYS A 11 9.858 3.029 1.027 1.00 72.01 C ATOM 146 O CYS A 11 10.237 2.258 1.908 1.00 24.22 O ATOM 147 CB CYS A 11 8.842 1.889 -0.955 1.00 44.13 C ATOM 148 SG CYS A 11 8.871 0.104 -0.594 1.00 71.21 S ATOM 0 H CYS A 11 7.834 4.128 -1.156 1.00 64.52 H new ATOM 0 HA CYS A 11 7.870 2.250 0.928 1.00 73.43 H new ATOM 0 HB2 CYS A 11 8.082 2.083 -1.712 1.00 44.13 H new ATOM 0 HB3 CYS A 11 9.801 2.177 -1.385 1.00 44.13 H new ATOM 153 N ASP A 12 10.532 4.120 0.681 1.00 13.32 N ATOM 154 CA ASP A 12 11.784 4.484 1.333 1.00 25.00 C ATOM 155 C ASP A 12 11.538 4.938 2.769 1.00 64.34 C ATOM 156 O ASP A 12 11.986 4.295 3.718 1.00 35.24 O ATOM 157 CB ASP A 12 12.489 5.592 0.549 1.00 65.43 C ATOM 158 CG ASP A 12 13.591 6.258 1.350 1.00 72.50 C ATOM 159 OD1 ASP A 12 14.592 5.579 1.661 1.00 20.33 O ATOM 160 OD2 ASP A 12 13.452 7.458 1.665 1.00 30.31 O ATOM 0 H ASP A 12 10.232 4.768 -0.048 1.00 13.32 H new ATOM 0 HA ASP A 12 12.423 3.601 1.355 1.00 25.00 H new ATOM 0 HB2 ASP A 12 12.910 5.174 -0.365 1.00 65.43 H new ATOM 0 HB3 ASP A 12 11.758 6.343 0.249 1.00 65.43 H new ATOM 165 N ARG A 13 10.826 6.049 2.918 1.00 14.44 N ATOM 166 CA ARG A 13 10.522 6.590 4.238 1.00 43.42 C ATOM 167 C ARG A 13 9.811 5.552 5.101 1.00 44.01 C ATOM 168 O ARG A 13 9.862 5.611 6.330 1.00 63.11 O ATOM 169 CB ARG A 13 9.655 7.844 4.111 1.00 11.13 C ATOM 170 CG ARG A 13 10.392 9.039 3.529 1.00 63.45 C ATOM 171 CD ARG A 13 10.575 10.139 4.562 1.00 14.10 C ATOM 172 NE ARG A 13 11.127 11.356 3.974 1.00 44.21 N ATOM 173 CZ ARG A 13 11.039 12.553 4.543 1.00 54.33 C ATOM 174 NH1 ARG A 13 10.423 12.693 5.708 1.00 34.15 N ATOM 175 NH2 ARG A 13 11.567 13.614 3.946 1.00 61.15 N ATOM 0 H ARG A 13 10.449 6.593 2.142 1.00 14.44 H new ATOM 0 HA ARG A 13 11.463 6.854 4.720 1.00 43.42 H new ATOM 0 HB2 ARG A 13 8.794 7.618 3.482 1.00 11.13 H new ATOM 0 HB3 ARG A 13 9.270 8.110 5.095 1.00 11.13 H new ATOM 0 HG2 ARG A 13 11.366 8.721 3.158 1.00 63.45 H new ATOM 0 HG3 ARG A 13 9.838 9.429 2.675 1.00 63.45 H new ATOM 0 HD2 ARG A 13 9.615 10.364 5.026 1.00 14.10 H new ATOM 0 HD3 ARG A 13 11.236 9.787 5.353 1.00 14.10 H new ATOM 0 HE ARG A 13 11.607 11.283 3.077 1.00 44.21 H new ATOM 0 HH11 ARG A 13 10.015 11.880 6.170 1.00 34.15 H new ATOM 0 HH12 ARG A 13 10.357 13.613 6.143 1.00 34.15 H new ATOM 0 HH21 ARG A 13 12.041 13.511 3.049 1.00 61.15 H new ATOM 0 HH22 ARG A 13 11.499 14.533 4.384 1.00 61.15 H new ATOM 189 N HIS A 14 9.148 4.602 4.449 1.00 24.00 N ATOM 190 CA HIS A 14 8.427 3.550 5.157 1.00 51.23 C ATOM 191 C HIS A 14 9.355 2.799 6.107 1.00 42.15 C ATOM 192 O HIS A 14 8.991 2.509 7.247 1.00 63.35 O ATOM 193 CB HIS A 14 7.799 2.575 4.161 1.00 31.50 C ATOM 194 CG HIS A 14 7.095 1.424 4.812 1.00 13.45 C ATOM 195 ND1 HIS A 14 5.747 1.435 5.104 1.00 71.44 N ATOM 196 CD2 HIS A 14 7.559 0.223 5.228 1.00 73.30 C ATOM 197 CE1 HIS A 14 5.413 0.290 5.672 1.00 72.33 C ATOM 198 NE2 HIS A 14 6.494 -0.464 5.758 1.00 2.33 N ATOM 0 H HIS A 14 9.095 4.539 3.432 1.00 24.00 H new ATOM 0 HA HIS A 14 7.637 4.017 5.745 1.00 51.23 H new ATOM 0 HB2 HIS A 14 7.090 3.116 3.533 1.00 31.50 H new ATOM 0 HB3 HIS A 14 8.578 2.189 3.503 1.00 31.50 H new ATOM 0 HD2 HIS A 14 8.577 -0.130 5.157 1.00 73.30 H new ATOM 0 HE1 HIS A 14 4.424 0.017 6.009 1.00 72.33 H new ATOM 0 HE2 HIS A 14 6.532 -1.403 6.154 1.00 2.33 H new ATOM 206 N CYS A 15 10.555 2.487 5.629 1.00 23.42 N ATOM 207 CA CYS A 15 11.536 1.768 6.434 1.00 13.33 C ATOM 208 C CYS A 15 12.425 2.741 7.204 1.00 70.22 C ATOM 209 O CYS A 15 12.844 2.460 8.327 1.00 13.31 O ATOM 210 CB CYS A 15 12.396 0.868 5.545 1.00 13.10 C ATOM 211 SG CYS A 15 11.450 -0.384 4.619 1.00 44.21 S ATOM 0 H CYS A 15 10.872 2.721 4.688 1.00 23.42 H new ATOM 0 HA CYS A 15 10.997 1.149 7.152 1.00 13.33 H new ATOM 0 HB2 CYS A 15 12.944 1.491 4.838 1.00 13.10 H new ATOM 0 HB3 CYS A 15 13.136 0.363 6.165 1.00 13.10 H new ATOM 216 N VAL A 16 12.709 3.886 6.591 1.00 24.41 N ATOM 217 CA VAL A 16 13.547 4.901 7.218 1.00 24.31 C ATOM 218 C VAL A 16 13.051 5.234 8.621 1.00 72.35 C ATOM 219 O VAL A 16 13.834 5.599 9.497 1.00 10.20 O ATOM 220 CB VAL A 16 13.587 6.192 6.379 1.00 23.05 C ATOM 221 CG1 VAL A 16 14.484 7.229 7.038 1.00 44.01 C ATOM 222 CG2 VAL A 16 14.055 5.893 4.963 1.00 32.42 C ATOM 0 H VAL A 16 12.371 4.134 5.661 1.00 24.41 H new ATOM 0 HA VAL A 16 14.553 4.486 7.281 1.00 24.31 H new ATOM 0 HB VAL A 16 12.578 6.601 6.325 1.00 23.05 H new ATOM 0 HG11 VAL A 16 14.500 8.134 6.431 1.00 44.01 H new ATOM 0 HG12 VAL A 16 14.100 7.464 8.031 1.00 44.01 H new ATOM 0 HG13 VAL A 16 15.496 6.832 7.125 1.00 44.01 H new ATOM 0 HG21 VAL A 16 14.077 6.817 4.384 1.00 32.42 H new ATOM 0 HG22 VAL A 16 15.055 5.460 4.994 1.00 32.42 H new ATOM 0 HG23 VAL A 16 13.369 5.188 4.494 1.00 32.42 H new ATOM 232 N SER A 17 11.744 5.104 8.826 1.00 51.41 N ATOM 233 CA SER A 17 11.141 5.395 10.122 1.00 63.24 C ATOM 234 C SER A 17 11.443 4.284 11.122 1.00 21.54 C ATOM 235 O SER A 17 11.715 4.544 12.295 1.00 40.14 O ATOM 236 CB SER A 17 9.628 5.569 9.977 1.00 63.05 C ATOM 237 OG SER A 17 8.952 5.146 11.148 1.00 53.53 O ATOM 0 H SER A 17 11.083 4.799 8.112 1.00 51.41 H new ATOM 0 HA SER A 17 11.572 6.324 10.496 1.00 63.24 H new ATOM 0 HB2 SER A 17 9.397 6.615 9.777 1.00 63.05 H new ATOM 0 HB3 SER A 17 9.273 4.995 9.121 1.00 63.05 H new ATOM 0 HG SER A 17 7.987 5.269 11.031 1.00 53.53 H new ATOM 243 N LYS A 18 11.393 3.042 10.651 1.00 10.22 N ATOM 244 CA LYS A 18 11.662 1.889 11.502 1.00 33.11 C ATOM 245 C LYS A 18 13.121 1.869 11.946 1.00 72.50 C ATOM 246 O LYS A 18 13.430 1.504 13.080 1.00 71.14 O ATOM 247 CB LYS A 18 11.325 0.593 10.761 1.00 12.01 C ATOM 248 CG LYS A 18 9.845 0.252 10.774 1.00 33.03 C ATOM 249 CD LYS A 18 9.164 0.671 9.482 1.00 64.43 C ATOM 250 CE LYS A 18 8.509 -0.514 8.788 1.00 44.23 C ATOM 251 NZ LYS A 18 9.477 -1.620 8.546 1.00 11.31 N ATOM 0 H LYS A 18 11.168 2.808 9.684 1.00 10.22 H new ATOM 0 HA LYS A 18 11.032 1.968 12.388 1.00 33.11 H new ATOM 0 HB2 LYS A 18 11.661 0.678 9.727 1.00 12.01 H new ATOM 0 HB3 LYS A 18 11.882 -0.228 11.211 1.00 12.01 H new ATOM 0 HG2 LYS A 18 9.719 -0.821 10.921 1.00 33.03 H new ATOM 0 HG3 LYS A 18 9.364 0.748 11.617 1.00 33.03 H new ATOM 0 HD2 LYS A 18 8.412 1.430 9.696 1.00 64.43 H new ATOM 0 HD3 LYS A 18 9.896 1.126 8.815 1.00 64.43 H new ATOM 0 HE2 LYS A 18 7.683 -0.881 9.398 1.00 44.23 H new ATOM 0 HE3 LYS A 18 8.084 -0.189 7.838 1.00 44.23 H new ATOM 0 HZ1 LYS A 18 9.209 -2.133 7.682 1.00 11.31 H new ATOM 0 HZ2 LYS A 18 10.433 -1.226 8.432 1.00 11.31 H new ATOM 0 HZ3 LYS A 18 9.466 -2.274 9.355 1.00 11.31 H new ATOM 265 N GLY A 19 14.015 2.264 11.045 1.00 52.14 N ATOM 266 CA GLY A 19 15.430 2.285 11.363 1.00 24.32 C ATOM 267 C GLY A 19 16.300 1.983 10.159 1.00 2.01 C ATOM 268 O GLY A 19 17.352 2.596 9.975 1.00 23.33 O ATOM 0 H GLY A 19 13.784 2.570 10.100 1.00 52.14 H new ATOM 0 HA2 GLY A 19 15.695 3.264 11.762 1.00 24.32 H new ATOM 0 HA3 GLY A 19 15.634 1.555 12.147 1.00 24.32 H new ATOM 272 N TYR A 20 15.862 1.036 9.337 1.00 21.45 N ATOM 273 CA TYR A 20 16.610 0.651 8.147 1.00 63.33 C ATOM 274 C TYR A 20 16.920 1.868 7.280 1.00 33.15 C ATOM 275 O TYR A 20 16.353 2.944 7.475 1.00 42.14 O ATOM 276 CB TYR A 20 15.823 -0.380 7.335 1.00 4.13 C ATOM 277 CG TYR A 20 15.362 -1.567 8.150 1.00 61.54 C ATOM 278 CD1 TYR A 20 16.246 -2.580 8.501 1.00 44.14 C ATOM 279 CD2 TYR A 20 14.042 -1.676 8.569 1.00 72.42 C ATOM 280 CE1 TYR A 20 15.829 -3.667 9.244 1.00 70.03 C ATOM 281 CE2 TYR A 20 13.616 -2.759 9.313 1.00 32.35 C ATOM 282 CZ TYR A 20 14.513 -3.752 9.648 1.00 70.10 C ATOM 283 OH TYR A 20 14.094 -4.833 10.390 1.00 54.34 O ATOM 0 H TYR A 20 14.992 0.521 9.473 1.00 21.45 H new ATOM 0 HA TYR A 20 17.552 0.208 8.469 1.00 63.33 H new ATOM 0 HB2 TYR A 20 14.954 0.106 6.892 1.00 4.13 H new ATOM 0 HB3 TYR A 20 16.445 -0.734 6.512 1.00 4.13 H new ATOM 0 HD1 TYR A 20 17.277 -2.516 8.187 1.00 44.14 H new ATOM 0 HD2 TYR A 20 13.337 -0.901 8.309 1.00 72.42 H new ATOM 0 HE1 TYR A 20 16.529 -4.446 9.507 1.00 70.03 H new ATOM 0 HE2 TYR A 20 12.586 -2.828 9.631 1.00 32.35 H new ATOM 0 HH TYR A 20 13.140 -4.740 10.594 1.00 54.34 H new ATOM 293 N THR A 21 17.823 1.690 6.322 1.00 64.42 N ATOM 294 CA THR A 21 18.210 2.771 5.425 1.00 11.51 C ATOM 295 C THR A 21 17.020 3.258 4.605 1.00 22.15 C ATOM 296 O THR A 21 16.944 4.430 4.239 1.00 33.23 O ATOM 297 CB THR A 21 19.334 2.333 4.467 1.00 33.22 C ATOM 298 OG1 THR A 21 19.844 3.468 3.759 1.00 63.32 O ATOM 299 CG2 THR A 21 18.826 1.296 3.476 1.00 2.32 C ATOM 0 H THR A 21 18.301 0.806 6.147 1.00 64.42 H new ATOM 0 HA THR A 21 18.574 3.585 6.052 1.00 11.51 H new ATOM 0 HB THR A 21 20.133 1.886 5.059 1.00 33.22 H new ATOM 0 HG1 THR A 21 20.559 3.181 3.153 1.00 63.32 H new ATOM 0 HG21 THR A 21 19.637 1.002 2.810 1.00 2.32 H new ATOM 0 HG22 THR A 21 18.465 0.421 4.017 1.00 2.32 H new ATOM 0 HG23 THR A 21 18.011 1.721 2.890 1.00 2.32 H new ATOM 307 N GLY A 22 16.092 2.349 4.321 1.00 41.11 N ATOM 308 CA GLY A 22 14.918 2.706 3.547 1.00 74.34 C ATOM 309 C GLY A 22 14.454 1.579 2.645 1.00 53.01 C ATOM 310 O GLY A 22 15.259 0.770 2.186 1.00 41.34 O ATOM 0 H GLY A 22 16.133 1.373 4.613 1.00 41.11 H new ATOM 0 HA2 GLY A 22 14.110 2.981 4.225 1.00 74.34 H new ATOM 0 HA3 GLY A 22 15.139 3.585 2.941 1.00 74.34 H new ATOM 314 N GLY A 23 13.149 1.524 2.392 1.00 45.44 N ATOM 315 CA GLY A 23 12.602 0.483 1.541 1.00 11.55 C ATOM 316 C GLY A 23 12.635 0.857 0.073 1.00 43.12 C ATOM 317 O GLY A 23 11.954 1.789 -0.353 1.00 72.50 O ATOM 0 H GLY A 23 12.462 2.181 2.761 1.00 45.44 H new ATOM 0 HA2 GLY A 23 13.166 -0.438 1.691 1.00 11.55 H new ATOM 0 HA3 GLY A 23 11.573 0.279 1.838 1.00 11.55 H new ATOM 321 N ASN A 24 13.432 0.129 -0.703 1.00 51.44 N ATOM 322 CA ASN A 24 13.553 0.391 -2.133 1.00 3.20 C ATOM 323 C ASN A 24 13.040 -0.792 -2.948 1.00 53.21 C ATOM 324 O ASN A 24 13.050 -1.932 -2.483 1.00 15.25 O ATOM 325 CB ASN A 24 15.011 0.682 -2.497 1.00 75.14 C ATOM 326 CG ASN A 24 15.762 1.369 -1.373 1.00 74.04 C ATOM 327 OD1 ASN A 24 16.857 0.952 -0.998 1.00 63.30 O ATOM 328 ND2 ASN A 24 15.174 2.429 -0.830 1.00 74.52 N ATOM 0 H ASN A 24 14.003 -0.646 -0.366 1.00 51.44 H new ATOM 0 HA ASN A 24 12.945 1.264 -2.370 1.00 3.20 H new ATOM 0 HB2 ASN A 24 15.513 -0.252 -2.748 1.00 75.14 H new ATOM 0 HB3 ASN A 24 15.042 1.310 -3.388 1.00 75.14 H new ATOM 0 HD21 ASN A 24 15.631 2.932 -0.070 1.00 74.52 H new ATOM 0 HD22 ASN A 24 14.265 2.740 -1.173 1.00 74.52 H new ATOM 335 N CYS A 25 12.592 -0.513 -4.168 1.00 30.03 N ATOM 336 CA CYS A 25 12.074 -1.553 -5.049 1.00 44.41 C ATOM 337 C CYS A 25 13.120 -1.959 -6.083 1.00 62.15 C ATOM 338 O CYS A 25 13.961 -1.153 -6.481 1.00 40.41 O ATOM 339 CB CYS A 25 10.806 -1.068 -5.754 1.00 33.24 C ATOM 340 SG CYS A 25 9.433 -0.672 -4.624 1.00 11.04 S ATOM 0 H CYS A 25 12.577 0.425 -4.569 1.00 30.03 H new ATOM 0 HA CYS A 25 11.832 -2.424 -4.440 1.00 44.41 H new ATOM 0 HB2 CYS A 25 11.046 -0.182 -6.342 1.00 33.24 H new ATOM 0 HB3 CYS A 25 10.476 -1.835 -6.454 1.00 33.24 H new ATOM 345 N ARG A 26 13.061 -3.215 -6.515 1.00 13.32 N ATOM 346 CA ARG A 26 14.003 -3.729 -7.502 1.00 15.21 C ATOM 347 C ARG A 26 13.350 -4.802 -8.368 1.00 61.05 C ATOM 348 O ARG A 26 12.194 -5.166 -8.158 1.00 21.42 O ATOM 349 CB ARG A 26 15.240 -4.301 -6.808 1.00 32.22 C ATOM 350 CG ARG A 26 16.064 -3.256 -6.073 1.00 62.54 C ATOM 351 CD ARG A 26 16.736 -2.296 -7.042 1.00 2.43 C ATOM 352 NE ARG A 26 18.116 -2.008 -6.659 1.00 31.43 N ATOM 353 CZ ARG A 26 18.450 -1.131 -5.719 1.00 23.11 C ATOM 354 NH1 ARG A 26 17.510 -0.459 -5.070 1.00 34.44 N ATOM 355 NH2 ARG A 26 19.728 -0.925 -5.427 1.00 1.23 N ATOM 0 H ARG A 26 12.371 -3.895 -6.197 1.00 13.32 H new ATOM 0 HA ARG A 26 14.306 -2.902 -8.144 1.00 15.21 H new ATOM 0 HB2 ARG A 26 14.927 -5.068 -6.100 1.00 32.22 H new ATOM 0 HB3 ARG A 26 15.869 -4.791 -7.551 1.00 32.22 H new ATOM 0 HG2 ARG A 26 15.422 -2.697 -5.392 1.00 62.54 H new ATOM 0 HG3 ARG A 26 16.821 -3.750 -5.464 1.00 62.54 H new ATOM 0 HD2 ARG A 26 16.720 -2.723 -8.045 1.00 2.43 H new ATOM 0 HD3 ARG A 26 16.169 -1.366 -7.082 1.00 2.43 H new ATOM 0 HE ARG A 26 18.864 -2.508 -7.140 1.00 31.43 H new ATOM 0 HH11 ARG A 26 16.527 -0.615 -5.292 1.00 34.44 H new ATOM 0 HH12 ARG A 26 17.770 0.214 -4.349 1.00 34.44 H new ATOM 0 HH21 ARG A 26 20.454 -1.440 -5.924 1.00 1.23 H new ATOM 0 HH22 ARG A 26 19.984 -0.251 -4.705 1.00 1.23 H new ATOM 369 N GLY A 27 14.100 -5.304 -9.345 1.00 22.01 N ATOM 370 CA GLY A 27 13.578 -6.330 -10.229 1.00 0.41 C ATOM 371 C GLY A 27 13.902 -7.730 -9.747 1.00 53.03 C ATOM 372 O GLY A 27 14.190 -8.619 -10.548 1.00 64.34 O ATOM 0 H GLY A 27 15.060 -5.018 -9.540 1.00 22.01 H new ATOM 0 HA2 GLY A 27 12.497 -6.219 -10.311 1.00 0.41 H new ATOM 0 HA3 GLY A 27 13.990 -6.189 -11.228 1.00 0.41 H new ATOM 376 N LYS A 28 13.856 -7.928 -8.434 1.00 54.32 N ATOM 377 CA LYS A 28 14.146 -9.229 -7.845 1.00 65.54 C ATOM 378 C LYS A 28 13.315 -10.324 -8.507 1.00 64.02 C ATOM 379 O LYS A 28 13.743 -11.476 -8.590 1.00 52.25 O ATOM 380 CB LYS A 28 13.871 -9.205 -6.340 1.00 55.53 C ATOM 381 CG LYS A 28 12.554 -8.542 -5.974 1.00 51.42 C ATOM 382 CD LYS A 28 12.767 -7.134 -5.444 1.00 11.23 C ATOM 383 CE LYS A 28 12.880 -7.121 -3.927 1.00 13.11 C ATOM 384 NZ LYS A 28 13.891 -8.099 -3.438 1.00 14.34 N ATOM 0 H LYS A 28 13.620 -7.202 -7.757 1.00 54.32 H new ATOM 0 HA LYS A 28 15.201 -9.447 -8.011 1.00 65.54 H new ATOM 0 HB2 LYS A 28 13.871 -10.228 -5.963 1.00 55.53 H new ATOM 0 HB3 LYS A 28 14.684 -8.680 -5.839 1.00 55.53 H new ATOM 0 HG2 LYS A 28 11.907 -8.508 -6.850 1.00 51.42 H new ATOM 0 HG3 LYS A 28 12.041 -9.141 -5.222 1.00 51.42 H new ATOM 0 HD2 LYS A 28 13.672 -6.713 -5.881 1.00 11.23 H new ATOM 0 HD3 LYS A 28 11.938 -6.498 -5.754 1.00 11.23 H new ATOM 0 HE2 LYS A 28 13.151 -6.120 -3.592 1.00 13.11 H new ATOM 0 HE3 LYS A 28 11.909 -7.352 -3.488 1.00 13.11 H new ATOM 0 HZ1 LYS A 28 14.012 -7.989 -2.411 1.00 14.34 H new ATOM 0 HZ2 LYS A 28 13.569 -9.065 -3.647 1.00 14.34 H new ATOM 0 HZ3 LYS A 28 14.799 -7.926 -3.914 1.00 14.34 H new ATOM 398 N ILE A 29 12.128 -9.957 -8.977 1.00 41.51 N ATOM 399 CA ILE A 29 11.239 -10.907 -9.634 1.00 24.13 C ATOM 400 C ILE A 29 10.311 -10.203 -10.618 1.00 4.14 C ATOM 401 O ILE A 29 10.062 -10.700 -11.716 1.00 41.10 O ATOM 402 CB ILE A 29 10.390 -11.683 -8.610 1.00 61.40 C ATOM 403 CG1 ILE A 29 9.803 -10.726 -7.571 1.00 2.11 C ATOM 404 CG2 ILE A 29 11.227 -12.759 -7.934 1.00 44.11 C ATOM 405 CD1 ILE A 29 8.971 -11.418 -6.514 1.00 5.44 C ATOM 0 H ILE A 29 11.759 -9.008 -8.915 1.00 41.51 H new ATOM 0 HA ILE A 29 11.873 -11.609 -10.176 1.00 24.13 H new ATOM 0 HB ILE A 29 9.567 -12.167 -9.136 1.00 61.40 H new ATOM 0 HG12 ILE A 29 10.616 -10.186 -7.086 1.00 2.11 H new ATOM 0 HG13 ILE A 29 9.187 -9.984 -8.079 1.00 2.11 H new ATOM 0 HG21 ILE A 29 10.613 -13.299 -7.213 1.00 44.11 H new ATOM 0 HG22 ILE A 29 11.601 -13.455 -8.685 1.00 44.11 H new ATOM 0 HG23 ILE A 29 12.068 -12.295 -7.419 1.00 44.11 H new ATOM 0 HD11 ILE A 29 8.587 -10.678 -5.811 1.00 5.44 H new ATOM 0 HD12 ILE A 29 8.137 -11.935 -6.988 1.00 5.44 H new ATOM 0 HD13 ILE A 29 9.589 -12.140 -5.980 1.00 5.44 H new ATOM 417 N ARG A 30 9.804 -9.042 -10.217 1.00 10.25 N ATOM 418 CA ARG A 30 8.904 -8.268 -11.063 1.00 72.31 C ATOM 419 C ARG A 30 8.537 -6.944 -10.399 1.00 71.24 C ATOM 420 O ARG A 30 7.361 -6.652 -10.185 1.00 51.11 O ATOM 421 CB ARG A 30 7.636 -9.070 -11.362 1.00 15.12 C ATOM 422 CG ARG A 30 7.002 -9.690 -10.127 1.00 61.02 C ATOM 423 CD ARG A 30 5.501 -9.447 -10.089 1.00 64.24 C ATOM 424 NE ARG A 30 5.135 -8.440 -9.098 1.00 12.33 N ATOM 425 CZ ARG A 30 5.239 -8.627 -7.787 1.00 1.23 C ATOM 426 NH1 ARG A 30 5.697 -9.777 -7.312 1.00 70.13 N ATOM 427 NH2 ARG A 30 4.885 -7.662 -6.947 1.00 44.14 N ATOM 0 H ARG A 30 10.001 -8.617 -9.311 1.00 10.25 H new ATOM 0 HA ARG A 30 9.420 -8.054 -11.999 1.00 72.31 H new ATOM 0 HB2 ARG A 30 6.909 -8.417 -11.845 1.00 15.12 H new ATOM 0 HB3 ARG A 30 7.876 -9.861 -12.073 1.00 15.12 H new ATOM 0 HG2 ARG A 30 7.198 -10.762 -10.115 1.00 61.02 H new ATOM 0 HG3 ARG A 30 7.462 -9.272 -9.232 1.00 61.02 H new ATOM 0 HD2 ARG A 30 5.161 -9.127 -11.074 1.00 64.24 H new ATOM 0 HD3 ARG A 30 4.988 -10.382 -9.863 1.00 64.24 H new ATOM 0 HE ARG A 30 4.780 -7.543 -9.430 1.00 12.33 H new ATOM 0 HH11 ARG A 30 5.971 -10.521 -7.954 1.00 70.13 H new ATOM 0 HH12 ARG A 30 5.776 -9.918 -6.305 1.00 70.13 H new ATOM 0 HH21 ARG A 30 4.533 -6.776 -7.308 1.00 44.14 H new ATOM 0 HH22 ARG A 30 4.965 -7.807 -5.941 1.00 44.14 H new ATOM 441 N GLN A 31 9.552 -6.149 -10.077 1.00 13.25 N ATOM 442 CA GLN A 31 9.335 -4.857 -9.436 1.00 43.12 C ATOM 443 C GLN A 31 8.693 -5.030 -8.064 1.00 23.43 C ATOM 444 O GLN A 31 7.495 -4.804 -7.893 1.00 73.04 O ATOM 445 CB GLN A 31 8.454 -3.969 -10.316 1.00 73.02 C ATOM 446 CG GLN A 31 8.616 -2.483 -10.037 1.00 72.53 C ATOM 447 CD GLN A 31 9.395 -1.768 -11.123 1.00 4.43 C ATOM 448 OE1 GLN A 31 10.503 -1.283 -10.890 1.00 63.15 O ATOM 449 NE2 GLN A 31 8.820 -1.697 -12.317 1.00 74.32 N ATOM 0 H GLN A 31 10.531 -6.376 -10.249 1.00 13.25 H new ATOM 0 HA GLN A 31 10.305 -4.378 -9.304 1.00 43.12 H new ATOM 0 HB2 GLN A 31 8.689 -4.161 -11.363 1.00 73.02 H new ATOM 0 HB3 GLN A 31 7.410 -4.246 -10.168 1.00 73.02 H new ATOM 0 HG2 GLN A 31 7.631 -2.026 -9.940 1.00 72.53 H new ATOM 0 HG3 GLN A 31 9.125 -2.350 -9.082 1.00 72.53 H new ATOM 0 HE21 GLN A 31 7.901 -2.113 -12.466 1.00 74.32 H new ATOM 0 HE22 GLN A 31 9.298 -1.227 -13.086 1.00 74.32 H new ATOM 458 N THR A 32 9.498 -5.434 -7.086 1.00 24.12 N ATOM 459 CA THR A 32 9.009 -5.640 -5.729 1.00 11.45 C ATOM 460 C THR A 32 9.765 -4.767 -4.733 1.00 51.23 C ATOM 461 O THR A 32 10.948 -4.480 -4.917 1.00 63.10 O ATOM 462 CB THR A 32 9.138 -7.114 -5.302 1.00 73.11 C ATOM 463 OG1 THR A 32 8.541 -7.963 -6.289 1.00 23.42 O ATOM 464 CG2 THR A 32 8.471 -7.348 -3.955 1.00 23.02 C ATOM 0 H THR A 32 10.492 -5.625 -7.209 1.00 24.12 H new ATOM 0 HA THR A 32 7.956 -5.360 -5.728 1.00 11.45 H new ATOM 0 HB THR A 32 10.198 -7.352 -5.211 1.00 73.11 H new ATOM 0 HG1 THR A 32 7.928 -8.591 -5.853 1.00 23.42 H new ATOM 0 HG21 THR A 32 8.575 -8.396 -3.675 1.00 23.02 H new ATOM 0 HG22 THR A 32 8.946 -6.721 -3.200 1.00 23.02 H new ATOM 0 HG23 THR A 32 7.413 -7.094 -4.024 1.00 23.02 H new ATOM 472 N CYS A 33 9.075 -4.347 -3.678 1.00 51.02 N ATOM 473 CA CYS A 33 9.681 -3.507 -2.653 1.00 12.54 C ATOM 474 C CYS A 33 10.430 -4.354 -1.628 1.00 13.53 C ATOM 475 O CYS A 33 10.060 -5.498 -1.363 1.00 1.02 O ATOM 476 CB CYS A 33 8.610 -2.668 -1.952 1.00 52.25 C ATOM 477 SG CYS A 33 8.700 -0.887 -2.324 1.00 54.30 S ATOM 0 H CYS A 33 8.095 -4.575 -3.511 1.00 51.02 H new ATOM 0 HA CYS A 33 10.394 -2.841 -3.139 1.00 12.54 H new ATOM 0 HB2 CYS A 33 7.627 -3.039 -2.240 1.00 52.25 H new ATOM 0 HB3 CYS A 33 8.701 -2.808 -0.875 1.00 52.25 H new ATOM 482 N HIS A 34 11.484 -3.783 -1.054 1.00 24.01 N ATOM 483 CA HIS A 34 12.285 -4.485 -0.057 1.00 43.22 C ATOM 484 C HIS A 34 13.087 -3.499 0.788 1.00 73.11 C ATOM 485 O HIS A 34 13.540 -2.467 0.293 1.00 2.33 O ATOM 486 CB HIS A 34 13.229 -5.477 -0.737 1.00 44.22 C ATOM 487 CG HIS A 34 13.513 -6.695 0.087 1.00 42.21 C ATOM 488 ND1 HIS A 34 12.524 -7.444 0.689 1.00 51.44 N ATOM 489 CD2 HIS A 34 14.684 -7.295 0.406 1.00 12.54 C ATOM 490 CE1 HIS A 34 13.074 -8.450 1.344 1.00 72.20 C ATOM 491 NE2 HIS A 34 14.384 -8.383 1.188 1.00 13.23 N ATOM 0 H HIS A 34 11.803 -2.837 -1.262 1.00 24.01 H new ATOM 0 HA HIS A 34 11.607 -5.031 0.599 1.00 43.22 H new ATOM 0 HB2 HIS A 34 12.795 -5.785 -1.688 1.00 44.22 H new ATOM 0 HB3 HIS A 34 14.169 -4.974 -0.963 1.00 44.22 H new ATOM 0 HD2 HIS A 34 15.670 -6.977 0.102 1.00 12.54 H new ATOM 0 HE1 HIS A 34 12.543 -9.200 1.911 1.00 72.20 H new ATOM 0 HE2 HIS A 34 15.062 -9.034 1.584 1.00 13.23 H new ATOM 499 N CYS A 35 13.257 -3.824 2.065 1.00 33.01 N ATOM 500 CA CYS A 35 14.002 -2.968 2.980 1.00 52.42 C ATOM 501 C CYS A 35 15.409 -3.511 3.209 1.00 43.12 C ATOM 502 O CYS A 35 15.592 -4.699 3.475 1.00 72.24 O ATOM 503 CB CYS A 35 13.265 -2.850 4.316 1.00 42.24 C ATOM 504 SG CYS A 35 11.736 -1.863 4.237 1.00 73.43 S ATOM 0 H CYS A 35 12.888 -4.675 2.490 1.00 33.01 H new ATOM 0 HA CYS A 35 14.082 -1.979 2.529 1.00 52.42 H new ATOM 0 HB2 CYS A 35 13.021 -3.850 4.674 1.00 42.24 H new ATOM 0 HB3 CYS A 35 13.935 -2.404 5.050 1.00 42.24 H new ATOM 509 N TYR A 36 16.400 -2.633 3.104 1.00 5.22 N ATOM 510 CA TYR A 36 17.792 -3.024 3.298 1.00 53.05 C ATOM 511 C TYR A 36 18.692 -1.797 3.413 1.00 75.32 C ATOM 512 O TYR A 36 19.906 -1.918 3.561 1.00 23.53 O ATOM 513 CB TYR A 36 18.261 -3.907 2.140 1.00 34.32 C ATOM 514 CG TYR A 36 18.491 -3.148 0.853 1.00 12.43 C ATOM 515 CD1 TYR A 36 17.431 -2.566 0.168 1.00 0.12 C ATOM 516 CD2 TYR A 36 19.767 -3.012 0.322 1.00 63.30 C ATOM 517 CE1 TYR A 36 17.636 -1.871 -1.008 1.00 63.43 C ATOM 518 CE2 TYR A 36 19.982 -2.318 -0.853 1.00 21.30 C ATOM 519 CZ TYR A 36 18.914 -1.750 -1.515 1.00 15.05 C ATOM 520 OH TYR A 36 19.123 -1.059 -2.686 1.00 62.20 O ATOM 0 H TYR A 36 16.266 -1.646 2.886 1.00 5.22 H new ATOM 0 HA TYR A 36 17.858 -3.589 4.228 1.00 53.05 H new ATOM 0 HB2 TYR A 36 19.186 -4.407 2.427 1.00 34.32 H new ATOM 0 HB3 TYR A 36 17.519 -4.686 1.965 1.00 34.32 H new ATOM 0 HD1 TYR A 36 16.430 -2.659 0.562 1.00 0.12 H new ATOM 0 HD2 TYR A 36 20.606 -3.457 0.837 1.00 63.30 H new ATOM 0 HE1 TYR A 36 16.801 -1.425 -1.528 1.00 63.43 H new ATOM 0 HE2 TYR A 36 20.981 -2.221 -1.251 1.00 21.30 H new ATOM 0 HH TYR A 36 20.078 -1.066 -2.904 1.00 62.20 H new