USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 163 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 4 ASN : amide:sc= -0.186 X(o=-0.21,f=0.13) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.0219 K(o=-0.21,f=-15!) USER MOD Single : A 1 SER N :NH3+ -133:sc= 1.15 (180deg=-0.0729) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.414 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0274 USER MOD Single : A 31 LYS NZ :NH3+ -110:sc= 0 (180deg=-0.0311) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.712 -0.420 0.021 1.00 0.00 N ATOM 2 CA SER A 1 2.415 -0.151 -1.228 1.00 0.00 C ATOM 3 C SER A 1 3.924 -0.282 -1.041 1.00 0.00 C ATOM 4 O SER A 1 4.519 0.401 -0.209 1.00 0.00 O ATOM 5 CB SER A 1 2.073 1.251 -1.738 1.00 0.00 C ATOM 6 OG SER A 1 0.729 1.318 -2.181 1.00 0.00 O ATOM 0 H1 SER A 1 0.921 -1.071 -0.159 1.00 0.00 H new ATOM 0 H2 SER A 1 2.368 -0.853 0.702 1.00 0.00 H new ATOM 0 H3 SER A 1 1.345 0.471 0.412 1.00 0.00 H new ATOM 0 HA SER A 1 2.092 -0.887 -1.964 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.234 1.980 -0.944 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.743 1.517 -2.556 1.00 0.00 H new ATOM 0 HG SER A 1 0.535 2.224 -2.500 1.00 0.00 H new ATOM 12 N GLY A 2 4.536 -1.167 -1.822 1.00 0.00 N ATOM 13 CA GLY A 2 5.969 -1.373 -1.728 1.00 0.00 C ATOM 14 C GLY A 2 6.750 -0.078 -1.833 1.00 0.00 C ATOM 15 O GLY A 2 6.172 0.940 -2.210 1.00 0.00 O ATOM 0 H GLY A 2 4.065 -1.745 -2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.202 -1.858 -0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.288 -2.051 -2.520 1.00 0.00 H new ATOM 19 N PRO A 3 8.055 -0.136 -1.495 1.00 0.00 N ATOM 20 CA PRO A 3 8.836 1.076 -1.312 1.00 0.00 C ATOM 21 C PRO A 3 9.177 1.717 -2.659 1.00 0.00 C ATOM 22 O PRO A 3 9.629 2.858 -2.743 1.00 0.00 O ATOM 23 CB PRO A 3 10.066 0.639 -0.534 1.00 0.00 C ATOM 24 CG PRO A 3 10.164 -0.867 -0.725 1.00 0.00 C ATOM 25 CD PRO A 3 8.754 -1.337 -1.045 1.00 0.00 C ATOM 0 HA PRO A 3 8.292 1.848 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.961 1.139 -0.904 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.972 0.894 0.522 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.852 -1.115 -1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.543 -1.351 0.175 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.759 -2.105 -1.818 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.273 -1.770 -0.168 1.00 0.00 H new ATOM 33 N ASN A 4 8.948 0.949 -3.720 1.00 0.00 N ATOM 34 CA ASN A 4 9.222 1.416 -5.074 1.00 0.00 C ATOM 35 C ASN A 4 7.951 1.939 -5.737 1.00 0.00 C ATOM 36 O ASN A 4 7.973 2.379 -6.886 1.00 0.00 O ATOM 37 CB ASN A 4 9.820 0.285 -5.914 1.00 0.00 C ATOM 38 CG ASN A 4 11.125 -0.233 -5.341 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.206 0.198 -5.742 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.029 -1.162 -4.398 1.00 0.00 N ATOM 0 H ASN A 4 8.574 0.002 -3.668 1.00 0.00 H new ATOM 0 HA ASN A 4 9.941 2.233 -5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.104 -0.534 -5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.989 0.641 -6.930 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.873 -1.548 -3.975 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.111 -1.490 -4.096 1.00 0.00 H new ATOM 47 N GLY A 5 6.843 1.888 -5.003 1.00 0.00 N ATOM 48 CA GLY A 5 5.579 2.360 -5.536 1.00 0.00 C ATOM 49 C GLY A 5 4.773 1.252 -6.184 1.00 0.00 C ATOM 50 O GLY A 5 3.929 1.511 -7.042 1.00 0.00 O ATOM 0 H GLY A 5 6.799 1.528 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.994 2.808 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.768 3.144 -6.269 1.00 0.00 H new ATOM 54 N GLN A 6 5.034 0.015 -5.775 1.00 0.00 N ATOM 55 CA GLN A 6 4.328 -1.136 -6.324 1.00 0.00 C ATOM 56 C GLN A 6 2.842 -1.074 -5.988 1.00 0.00 C ATOM 57 O GLN A 6 2.463 -0.877 -4.833 1.00 0.00 O ATOM 58 CB GLN A 6 4.931 -2.435 -5.787 1.00 0.00 C ATOM 59 CG GLN A 6 6.380 -2.647 -6.192 1.00 0.00 C ATOM 60 CD GLN A 6 7.356 -2.222 -5.113 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.317 -1.088 -4.635 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.240 -3.133 -4.721 1.00 0.00 N ATOM 0 H GLN A 6 5.729 -0.216 -5.065 1.00 0.00 H new ATOM 0 HA GLN A 6 4.438 -1.114 -7.408 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.863 -2.435 -4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.336 -3.276 -6.143 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.538 -3.700 -6.425 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.584 -2.085 -7.103 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.237 -4.061 -5.144 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.921 -2.904 -3.997 1.00 0.00 H new ATOM 71 N CYS A 7 2.003 -1.243 -7.005 1.00 0.00 N ATOM 72 CA CYS A 7 0.557 -1.205 -6.819 1.00 0.00 C ATOM 73 C CYS A 7 -0.102 -2.436 -7.434 1.00 0.00 C ATOM 74 O CYS A 7 0.366 -2.967 -8.440 1.00 0.00 O ATOM 75 CB CYS A 7 -0.025 0.065 -7.443 1.00 0.00 C ATOM 76 SG CYS A 7 0.585 0.416 -9.122 1.00 0.00 S ATOM 0 H CYS A 7 2.300 -1.408 -7.967 1.00 0.00 H new ATOM 0 HA CYS A 7 0.353 -1.202 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.111 -0.023 -7.474 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.208 0.913 -6.799 1.00 0.00 H new ATOM 81 N GLY A 8 -1.194 -2.884 -6.821 1.00 0.00 N ATOM 82 CA GLY A 8 -1.901 -4.048 -7.322 1.00 0.00 C ATOM 83 C GLY A 8 -2.083 -5.117 -6.262 1.00 0.00 C ATOM 84 O GLY A 8 -2.032 -4.797 -5.076 1.00 0.00 O ATOM 0 H GLY A 8 -1.601 -2.461 -5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.878 -3.742 -7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.353 -4.467 -8.166 1.00 0.00 H new ATOM 88 N PRO A 9 -2.294 -6.374 -6.708 1.00 0.00 N ATOM 89 CA PRO A 9 -2.958 -7.361 -5.875 1.00 0.00 C ATOM 90 C PRO A 9 -2.022 -7.870 -4.776 1.00 0.00 C ATOM 91 O PRO A 9 -1.436 -8.948 -4.870 1.00 0.00 O ATOM 92 CB PRO A 9 -3.396 -8.455 -6.835 1.00 0.00 C ATOM 93 CG PRO A 9 -3.336 -7.849 -8.227 1.00 0.00 C ATOM 94 CD PRO A 9 -2.345 -6.700 -8.130 1.00 0.00 C ATOM 0 HA PRO A 9 -3.815 -6.952 -5.340 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.741 -9.323 -6.760 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.405 -8.796 -6.602 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.011 -8.586 -8.962 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.317 -7.495 -8.543 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.364 -6.991 -8.505 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.672 -5.844 -8.721 1.00 0.00 H new ATOM 102 N GLY A 10 -1.979 -7.117 -3.681 1.00 0.00 N ATOM 103 CA GLY A 10 -1.220 -7.541 -2.519 1.00 0.00 C ATOM 104 C GLY A 10 -0.404 -6.414 -1.916 1.00 0.00 C ATOM 105 O GLY A 10 0.132 -6.547 -0.816 1.00 0.00 O ATOM 0 H GLY A 10 -2.456 -6.221 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.903 -7.934 -1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.554 -8.357 -2.802 1.00 0.00 H new ATOM 109 N TRP A 11 -0.309 -5.304 -2.639 1.00 0.00 N ATOM 110 CA TRP A 11 0.450 -4.150 -2.169 1.00 0.00 C ATOM 111 C TRP A 11 -0.466 -2.953 -1.942 1.00 0.00 C ATOM 112 O TRP A 11 -0.234 -2.144 -1.044 1.00 0.00 O ATOM 113 CB TRP A 11 1.542 -3.788 -3.177 1.00 0.00 C ATOM 114 CG TRP A 11 2.329 -4.972 -3.651 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.066 -5.746 -4.745 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.506 -5.518 -3.045 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.008 -6.740 -4.856 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.903 -6.621 -3.826 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.264 -5.180 -1.921 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.023 -7.388 -3.515 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.376 -5.942 -1.614 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.747 -7.035 -2.409 1.00 0.00 C ATOM 0 H TRP A 11 -0.747 -5.178 -3.551 1.00 0.00 H new ATOM 0 HA TRP A 11 0.915 -4.414 -1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.085 -3.297 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.222 -3.067 -2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.239 -5.598 -5.423 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.036 -7.451 -5.587 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.986 -4.339 -1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.310 -8.232 -4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.969 -5.691 -0.747 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.622 -7.610 -2.143 1.00 0.00 H new ATOM 133 N GLY A 12 -1.508 -2.845 -2.761 1.00 0.00 N ATOM 134 CA GLY A 12 -2.443 -1.743 -2.631 1.00 0.00 C ATOM 135 C GLY A 12 -2.296 -0.725 -3.744 1.00 0.00 C ATOM 136 O GLY A 12 -1.708 -1.013 -4.786 1.00 0.00 O ATOM 0 H GLY A 12 -1.721 -3.501 -3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.461 -2.132 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.289 -1.251 -1.670 1.00 0.00 H new ATOM 195 N LEU A 18 -1.564 10.084 -7.476 1.00 0.00 N ATOM 196 CA LEU A 18 -0.775 9.075 -8.174 1.00 0.00 C ATOM 197 C LEU A 18 -1.678 8.032 -8.825 1.00 0.00 C ATOM 198 O LEU A 18 -2.830 7.858 -8.427 1.00 0.00 O ATOM 199 CB LEU A 18 0.192 8.395 -7.203 1.00 0.00 C ATOM 200 CG LEU A 18 1.200 9.310 -6.507 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.103 8.506 -5.585 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.025 10.073 -7.534 1.00 0.00 C ATOM 0 HA LEU A 18 -0.204 9.573 -8.957 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.393 7.884 -6.438 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.743 7.629 -7.748 1.00 0.00 H new ATOM 0 HG LEU A 18 0.650 10.032 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.814 9.174 -5.099 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.498 8.006 -4.828 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.645 7.760 -6.166 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.737 10.719 -7.021 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.565 9.367 -8.165 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.364 10.680 -8.153 1.00 0.00 H new ATOM 214 N CYS A 19 -1.147 7.340 -9.827 1.00 0.00 N ATOM 215 CA CYS A 19 -1.903 6.312 -10.532 1.00 0.00 C ATOM 216 C CYS A 19 -1.018 5.112 -10.857 1.00 0.00 C ATOM 217 O CYS A 19 0.192 5.251 -11.043 1.00 0.00 O ATOM 218 CB CYS A 19 -2.499 6.883 -11.820 1.00 0.00 C ATOM 219 SG CYS A 19 -3.774 8.156 -11.549 1.00 0.00 S ATOM 0 H CYS A 19 -0.195 7.473 -10.169 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.711 5.979 -9.881 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.696 7.310 -12.421 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.932 6.068 -12.400 1.00 0.00 H new ATOM 224 N CYS A 20 -1.629 3.934 -10.925 1.00 0.00 N ATOM 225 CA CYS A 20 -0.899 2.709 -11.226 1.00 0.00 C ATOM 226 C CYS A 20 -0.479 2.673 -12.693 1.00 0.00 C ATOM 227 O CYS A 20 -1.320 2.711 -13.591 1.00 0.00 O ATOM 228 CB CYS A 20 -1.757 1.486 -10.900 1.00 0.00 C ATOM 229 SG CYS A 20 -0.798 -0.001 -10.467 1.00 0.00 S ATOM 0 H CYS A 20 -2.629 3.802 -10.775 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.001 2.689 -10.608 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.420 1.732 -10.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.390 1.260 -11.758 1.00 0.00 H new ATOM 234 N SER A 21 0.827 2.600 -12.927 1.00 0.00 N ATOM 235 CA SER A 21 1.360 2.563 -14.284 1.00 0.00 C ATOM 236 C SER A 21 1.257 1.158 -14.870 1.00 0.00 C ATOM 237 O SER A 21 0.892 0.210 -14.174 1.00 0.00 O ATOM 238 CB SER A 21 2.817 3.027 -14.296 1.00 0.00 C ATOM 239 OG SER A 21 3.685 1.994 -13.863 1.00 0.00 O ATOM 0 H SER A 21 1.536 2.565 -12.194 1.00 0.00 H new ATOM 0 HA SER A 21 0.766 3.239 -14.899 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.094 3.341 -15.303 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.930 3.897 -13.649 1.00 0.00 H new ATOM 0 HG SER A 21 4.611 2.315 -13.881 1.00 0.00 H new ATOM 245 N GLN A 22 1.582 1.033 -16.152 1.00 0.00 N ATOM 246 CA GLN A 22 1.525 -0.256 -16.832 1.00 0.00 C ATOM 247 C GLN A 22 2.613 -1.192 -16.315 1.00 0.00 C ATOM 248 O GLN A 22 2.620 -2.383 -16.626 1.00 0.00 O ATOM 249 CB GLN A 22 1.674 -0.067 -18.342 1.00 0.00 C ATOM 250 CG GLN A 22 1.189 -1.256 -19.155 1.00 0.00 C ATOM 251 CD GLN A 22 1.189 -0.983 -20.646 1.00 0.00 C ATOM 252 OE1 GLN A 22 1.235 0.169 -21.078 1.00 0.00 O ATOM 253 NE2 GLN A 22 1.138 -2.044 -21.443 1.00 0.00 N ATOM 0 H GLN A 22 1.887 1.808 -16.741 1.00 0.00 H new ATOM 0 HA GLN A 22 0.554 -0.706 -16.624 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.119 0.821 -18.645 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.723 0.118 -18.575 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.825 -2.117 -18.947 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.180 -1.521 -18.838 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.101 -2.981 -21.043 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.136 -1.922 -22.456 1.00 0.00 H new ATOM 262 N TYR A 23 3.531 -0.645 -15.525 1.00 0.00 N ATOM 263 CA TYR A 23 4.625 -1.431 -14.968 1.00 0.00 C ATOM 264 C TYR A 23 4.374 -1.748 -13.497 1.00 0.00 C ATOM 265 O TYR A 23 5.219 -2.336 -12.823 1.00 0.00 O ATOM 266 CB TYR A 23 5.949 -0.680 -15.120 1.00 0.00 C ATOM 267 CG TYR A 23 6.462 -0.639 -16.542 1.00 0.00 C ATOM 268 CD1 TYR A 23 7.182 -1.701 -17.072 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.225 0.463 -17.355 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.653 -1.668 -18.370 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.691 0.505 -18.655 1.00 0.00 C ATOM 272 CZ TYR A 23 7.405 -0.563 -19.158 1.00 0.00 C ATOM 273 OH TYR A 23 7.871 -0.526 -20.452 1.00 0.00 O ATOM 0 H TYR A 23 3.539 0.339 -15.256 1.00 0.00 H new ATOM 0 HA TYR A 23 4.682 -2.370 -15.519 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.822 0.341 -14.759 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.699 -1.151 -14.485 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.377 -2.568 -16.459 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.667 1.301 -16.964 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.212 -2.503 -18.766 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.497 1.369 -19.274 1.00 0.00 H new ATOM 0 HH TYR A 23 7.610 0.321 -20.870 1.00 0.00 H new ATOM 283 N GLY A 24 3.203 -1.354 -13.005 1.00 0.00 N ATOM 284 CA GLY A 24 2.859 -1.604 -11.617 1.00 0.00 C ATOM 285 C GLY A 24 3.467 -0.584 -10.676 1.00 0.00 C ATOM 286 O GLY A 24 3.469 -0.775 -9.459 1.00 0.00 O ATOM 0 H GLY A 24 2.487 -0.866 -13.543 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.775 -1.594 -11.507 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.198 -2.601 -11.336 1.00 0.00 H new ATOM 290 N TYR A 25 3.986 0.502 -11.238 1.00 0.00 N ATOM 291 CA TYR A 25 4.603 1.555 -10.441 1.00 0.00 C ATOM 292 C TYR A 25 3.731 2.807 -10.421 1.00 0.00 C ATOM 293 O TYR A 25 3.268 3.272 -11.463 1.00 0.00 O ATOM 294 CB TYR A 25 5.989 1.895 -10.992 1.00 0.00 C ATOM 295 CG TYR A 25 6.984 0.764 -10.868 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.981 -0.293 -11.770 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.928 0.752 -9.848 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.888 -1.329 -11.660 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.840 -0.280 -9.731 1.00 0.00 C ATOM 300 CZ TYR A 25 8.816 -1.318 -10.638 1.00 0.00 C ATOM 301 OH TYR A 25 9.722 -2.347 -10.526 1.00 0.00 O ATOM 0 H TYR A 25 3.992 0.676 -12.243 1.00 0.00 H new ATOM 0 HA TYR A 25 4.704 1.189 -9.419 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.895 2.172 -12.042 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.376 2.768 -10.466 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.257 -0.305 -12.571 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.949 1.563 -9.135 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.871 -2.143 -12.370 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.568 -0.273 -8.933 1.00 0.00 H new ATOM 0 HH TYR A 25 10.305 -2.187 -9.755 1.00 0.00 H new ATOM 311 N CYS A 26 3.510 3.347 -9.227 1.00 0.00 N ATOM 312 CA CYS A 26 2.694 4.545 -9.069 1.00 0.00 C ATOM 313 C CYS A 26 3.411 5.770 -9.630 1.00 0.00 C ATOM 314 O CYS A 26 4.616 5.936 -9.445 1.00 0.00 O ATOM 315 CB CYS A 26 2.359 4.768 -7.593 1.00 0.00 C ATOM 316 SG CYS A 26 0.816 3.965 -7.051 1.00 0.00 S ATOM 0 H CYS A 26 3.885 2.974 -8.355 1.00 0.00 H new ATOM 0 HA CYS A 26 1.769 4.400 -9.627 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.183 4.396 -6.984 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.283 5.839 -7.406 1.00 0.00 H new ATOM 0 HG CYS A 26 0.620 4.209 -5.789 1.00 0.00 H new ATOM 321 N GLY A 27 2.659 6.626 -10.316 1.00 0.00 N ATOM 322 CA GLY A 27 3.239 7.825 -10.893 1.00 0.00 C ATOM 323 C GLY A 27 2.187 8.821 -11.338 1.00 0.00 C ATOM 324 O GLY A 27 1.000 8.500 -11.390 1.00 0.00 O ATOM 0 H GLY A 27 1.659 6.511 -10.482 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.895 8.296 -10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.859 7.551 -11.746 1.00 0.00 H new ATOM 328 N SER A 28 2.623 10.036 -11.658 1.00 0.00 N ATOM 329 CA SER A 28 1.709 11.084 -12.096 1.00 0.00 C ATOM 330 C SER A 28 1.772 11.263 -13.610 1.00 0.00 C ATOM 331 O SER A 28 2.629 10.687 -14.279 1.00 0.00 O ATOM 332 CB SER A 28 2.045 12.405 -11.401 1.00 0.00 C ATOM 333 OG SER A 28 3.426 12.483 -11.092 1.00 0.00 O ATOM 0 H SER A 28 3.603 10.318 -11.622 1.00 0.00 H new ATOM 0 HA SER A 28 0.696 10.785 -11.825 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.766 13.239 -12.045 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.459 12.498 -10.487 1.00 0.00 H new ATOM 0 HG SER A 28 3.615 13.337 -10.650 1.00 0.00 H new ATOM 339 N GLY A 29 0.857 12.067 -14.143 1.00 0.00 N ATOM 340 CA GLY A 29 0.825 12.308 -15.574 1.00 0.00 C ATOM 341 C GLY A 29 -0.275 11.530 -16.269 1.00 0.00 C ATOM 342 O GLY A 29 -0.849 10.629 -15.658 1.00 0.00 O ATOM 0 H GLY A 29 0.138 12.556 -13.610 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.683 13.373 -15.757 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.788 12.035 -16.007 1.00 0.00 H new ATOM 346 N PRO A 30 -0.557 11.895 -17.548 1.00 0.00 N ATOM 347 CA PRO A 30 -1.595 11.218 -18.308 1.00 0.00 C ATOM 348 C PRO A 30 -1.125 9.837 -18.768 1.00 0.00 C ATOM 349 O PRO A 30 -1.915 8.963 -19.126 1.00 0.00 O ATOM 350 CB PRO A 30 -1.910 12.154 -19.463 1.00 0.00 C ATOM 351 CG PRO A 30 -0.722 13.096 -19.572 1.00 0.00 C ATOM 352 CD PRO A 30 0.102 12.956 -18.303 1.00 0.00 C ATOM 0 HA PRO A 30 -2.489 11.022 -17.717 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.053 11.597 -20.389 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.831 12.707 -19.278 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.120 12.851 -20.447 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.061 14.125 -19.696 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.136 12.697 -18.529 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.123 13.889 -17.739 1.00 0.00 H new ATOM 360 N LYS A 31 0.191 9.657 -18.751 1.00 0.00 N ATOM 361 CA LYS A 31 0.797 8.395 -19.160 1.00 0.00 C ATOM 362 C LYS A 31 0.730 7.369 -18.033 1.00 0.00 C ATOM 363 O LYS A 31 1.061 6.199 -18.225 1.00 0.00 O ATOM 364 CB LYS A 31 2.253 8.616 -19.576 1.00 0.00 C ATOM 365 CG LYS A 31 2.768 7.580 -20.560 1.00 0.00 C ATOM 366 CD LYS A 31 3.935 8.114 -21.374 1.00 0.00 C ATOM 367 CE LYS A 31 5.230 8.081 -20.578 1.00 0.00 C ATOM 368 NZ LYS A 31 5.486 9.371 -19.880 1.00 0.00 N ATOM 0 H LYS A 31 0.859 10.370 -18.458 1.00 0.00 H new ATOM 0 HA LYS A 31 0.236 8.011 -20.012 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.349 9.607 -20.021 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.882 8.604 -18.686 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.080 6.687 -20.019 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.962 7.282 -21.231 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.049 7.521 -22.281 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.724 9.137 -21.686 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.186 7.275 -19.846 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.062 7.859 -21.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.291 9.854 -20.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.641 9.974 -19.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.705 9.187 -18.880 1.00 0.00 H new ATOM 382 N TYR A 32 0.299 7.815 -16.858 1.00 0.00 N ATOM 383 CA TYR A 32 0.189 6.936 -15.700 1.00 0.00 C ATOM 384 C TYR A 32 -1.257 6.845 -15.220 1.00 0.00 C ATOM 385 O TYR A 32 -1.691 5.811 -14.713 1.00 0.00 O ATOM 386 CB TYR A 32 1.084 7.437 -14.566 1.00 0.00 C ATOM 387 CG TYR A 32 2.560 7.247 -14.830 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.189 7.903 -15.881 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.327 6.410 -14.028 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.537 7.731 -16.127 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.677 6.233 -14.266 1.00 0.00 C ATOM 392 CZ TYR A 32 5.277 6.895 -15.316 1.00 0.00 C ATOM 393 OH TYR A 32 6.621 6.722 -15.557 1.00 0.00 O ATOM 0 H TYR A 32 0.020 8.780 -16.683 1.00 0.00 H new ATOM 0 HA TYR A 32 0.517 5.940 -15.999 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.887 8.496 -14.400 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.818 6.915 -13.647 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.613 8.559 -16.517 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.860 5.889 -13.205 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.009 8.248 -16.949 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.259 5.580 -13.633 1.00 0.00 H new ATOM 0 HH TYR A 32 6.995 6.103 -14.895 1.00 0.00 H new ATOM 403 N CYS A 33 -1.997 7.936 -15.384 1.00 0.00 N ATOM 404 CA CYS A 33 -3.394 7.983 -14.969 1.00 0.00 C ATOM 405 C CYS A 33 -4.319 7.625 -16.129 1.00 0.00 C ATOM 406 O CYS A 33 -5.402 7.077 -15.926 1.00 0.00 O ATOM 407 CB CYS A 33 -3.743 9.373 -14.435 1.00 0.00 C ATOM 408 SG CYS A 33 -3.223 9.660 -12.712 1.00 0.00 S ATOM 0 H CYS A 33 -1.652 8.800 -15.802 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.535 7.250 -14.175 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.277 10.123 -15.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.821 9.518 -14.507 1.00 0.00 H new