USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 326 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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.6 K(o=1.3,f=-6.5!) USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 0.691 USER MOD Set 3.1: A 7 HIS : no HE2:sc= 1.35 K(o=1.6,f=-5.1!) USER MOD Set 3.2: A 41 TYR OH : rot 180:sc= 0.258 USER MOD Single : A 1 ALA N :NH3+ 131:sc= 0.077 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.013) USER MOD Single : A 3 HIS : no HD1:sc=-0.00665 X(o=-0.0067,f=-0.092) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0179 (180deg=-0.154) USER MOD Single : A 8 SER OG : rot -106:sc= 1.14 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc=-0.00587 (180deg=-0.073) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.201 X(o=0.2,f=-0.044) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0634 (180deg=-0.348) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0105) USER MOD Single : A 21 ASN : amide:sc= 0.159 K(o=0.16,f=-7.6!) USER MOD Single : A 22 HIS : no HD1:sc= -1.79! K(o=-1.8!,f=0.56) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 149:sc= 1.21 (180deg=0.973) USER MOD Single : A 31 LYS NZ :NH3+ -162:sc= -0.0268 (180deg=-0.308) USER MOD Single : A 32 TYR OH : rot 165:sc= -0.0244 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 6:sc= 0.941 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.885 -9.346 8.877 1.00 0.00 N ATOM 2 CA ALA A 1 -12.080 -9.078 7.453 1.00 0.00 C ATOM 3 C ALA A 1 -10.899 -9.615 6.698 1.00 0.00 C ATOM 4 O ALA A 1 -9.788 -9.578 7.203 1.00 0.00 O ATOM 5 CB ALA A 1 -12.221 -7.583 7.202 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.058 -8.476 9.421 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.549 -10.085 9.185 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.909 -9.668 9.039 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.994 -9.565 7.115 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.365 -7.405 6.136 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.080 -7.201 7.753 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.319 -7.071 7.536 1.00 0.00 H new ATOM 11 N LYS A 2 -11.119 -10.136 5.515 1.00 0.00 N ATOM 12 CA LYS A 2 -10.019 -10.635 4.718 1.00 0.00 C ATOM 13 C LYS A 2 -9.316 -9.472 4.045 1.00 0.00 C ATOM 14 O LYS A 2 -9.968 -8.495 3.641 1.00 0.00 O ATOM 15 CB LYS A 2 -10.489 -11.644 3.660 1.00 0.00 C ATOM 16 CG LYS A 2 -11.170 -12.887 4.224 1.00 0.00 C ATOM 17 CD LYS A 2 -11.482 -13.918 3.132 1.00 0.00 C ATOM 18 CE LYS A 2 -12.386 -13.360 2.032 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.711 -12.946 2.538 1.00 0.00 N ATOM 0 H LYS A 2 -12.039 -10.226 5.084 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.330 -11.155 5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.180 -11.144 2.982 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.629 -11.955 3.067 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.528 -13.341 4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.094 -12.598 4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.549 -14.264 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.961 -14.786 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.897 -12.505 1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.517 -14.115 1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.300 -12.624 1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.171 -13.753 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.595 -12.170 3.221 1.00 0.00 H new ATOM 33 N HIS A 3 -8.023 -9.566 3.927 1.00 0.00 N ATOM 34 CA HIS A 3 -7.234 -8.531 3.302 1.00 0.00 C ATOM 35 C HIS A 3 -6.862 -8.922 1.889 1.00 0.00 C ATOM 36 O HIS A 3 -6.607 -10.093 1.600 1.00 0.00 O ATOM 37 CB HIS A 3 -5.962 -8.184 4.126 1.00 0.00 C ATOM 38 CG HIS A 3 -5.047 -9.347 4.473 1.00 0.00 C ATOM 39 ND1 HIS A 3 -4.217 -9.989 3.574 1.00 0.00 N ATOM 40 CD2 HIS A 3 -4.836 -9.959 5.661 1.00 0.00 C ATOM 41 CE1 HIS A 3 -3.549 -10.942 4.226 1.00 0.00 C ATOM 42 NE2 HIS A 3 -3.885 -10.968 5.497 1.00 0.00 N ATOM 0 H HIS A 3 -7.480 -10.362 4.261 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.852 -7.633 3.268 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.383 -7.448 3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.275 -7.706 5.054 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.326 -9.707 6.590 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.828 -11.604 3.770 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.525 -11.596 6.215 1.00 0.00 H new ATOM 50 N CYS A 4 -6.852 -7.968 1.015 1.00 0.00 N ATOM 51 CA CYS A 4 -6.452 -8.199 -0.342 1.00 0.00 C ATOM 52 C CYS A 4 -5.223 -7.382 -0.618 1.00 0.00 C ATOM 53 O CYS A 4 -5.296 -6.204 -0.934 1.00 0.00 O ATOM 54 CB CYS A 4 -7.592 -7.870 -1.295 1.00 0.00 C ATOM 55 SG CYS A 4 -7.243 -8.050 -3.075 1.00 0.00 S ATOM 0 H CYS A 4 -7.120 -7.005 1.218 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.213 -9.251 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.439 -8.510 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.904 -6.842 -1.111 1.00 0.00 H new ATOM 60 N GLY A 5 -4.107 -7.995 -0.415 1.00 0.00 N ATOM 61 CA GLY A 5 -2.851 -7.322 -0.524 1.00 0.00 C ATOM 62 C GLY A 5 -2.308 -7.307 -1.911 1.00 0.00 C ATOM 63 O GLY A 5 -1.974 -8.361 -2.476 1.00 0.00 O ATOM 0 H GLY A 5 -4.036 -8.982 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.965 -6.296 -0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.130 -7.805 0.136 1.00 0.00 H new ATOM 67 N LYS A 6 -2.242 -6.139 -2.469 1.00 0.00 N ATOM 68 CA LYS A 6 -1.663 -5.947 -3.752 1.00 0.00 C ATOM 69 C LYS A 6 -0.240 -5.509 -3.568 1.00 0.00 C ATOM 70 O LYS A 6 0.045 -4.532 -2.844 1.00 0.00 O ATOM 71 CB LYS A 6 -2.417 -4.886 -4.534 1.00 0.00 C ATOM 72 CG LYS A 6 -1.834 -4.585 -5.903 1.00 0.00 C ATOM 73 CD LYS A 6 -2.542 -3.417 -6.563 1.00 0.00 C ATOM 74 CE LYS A 6 -1.943 -3.095 -7.923 1.00 0.00 C ATOM 75 NZ LYS A 6 -2.094 -4.205 -8.881 1.00 0.00 N ATOM 0 H LYS A 6 -2.594 -5.285 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.712 -6.882 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.451 -5.208 -4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.436 -3.966 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.772 -4.361 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.917 -5.468 -6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.601 -3.650 -6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.476 -2.540 -5.919 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.423 -2.203 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.885 -2.862 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.843 -3.877 -9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.466 -4.987 -8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.080 -4.535 -8.877 1.00 0.00 H new ATOM 89 N HIS A 7 0.634 -6.215 -4.183 1.00 0.00 N ATOM 90 CA HIS A 7 2.027 -5.890 -4.151 1.00 0.00 C ATOM 91 C HIS A 7 2.293 -4.923 -5.285 1.00 0.00 C ATOM 92 O HIS A 7 2.333 -5.321 -6.455 1.00 0.00 O ATOM 93 CB HIS A 7 2.884 -7.175 -4.286 1.00 0.00 C ATOM 94 CG HIS A 7 4.386 -6.984 -4.264 1.00 0.00 C ATOM 95 ND1 HIS A 7 5.206 -7.419 -3.241 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.215 -6.466 -5.201 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.472 -7.160 -3.580 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.532 -6.582 -4.766 1.00 0.00 N ATOM 0 H HIS A 7 0.409 -7.045 -4.731 1.00 0.00 H new ATOM 0 HA HIS A 7 2.298 -5.429 -3.201 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.613 -7.854 -3.477 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.615 -7.669 -5.220 1.00 0.00 H new ATOM 0 HD1 HIS A 7 4.898 -7.862 -2.375 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.903 -6.031 -6.139 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.330 -7.392 -2.967 1.00 0.00 H new ATOM 106 N SER A 8 2.378 -3.663 -4.959 1.00 0.00 N ATOM 107 CA SER A 8 2.665 -2.664 -5.943 1.00 0.00 C ATOM 108 C SER A 8 4.107 -2.827 -6.372 1.00 0.00 C ATOM 109 O SER A 8 5.008 -2.872 -5.531 1.00 0.00 O ATOM 110 CB SER A 8 2.418 -1.252 -5.377 1.00 0.00 C ATOM 111 OG SER A 8 2.705 -0.245 -6.346 1.00 0.00 O ATOM 0 H SER A 8 2.251 -3.305 -4.012 1.00 0.00 H new ATOM 0 HA SER A 8 2.005 -2.787 -6.802 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.380 -1.164 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.040 -1.098 -4.495 1.00 0.00 H new ATOM 0 HG SER A 8 3.546 0.201 -6.115 1.00 0.00 H new ATOM 117 N LYS A 9 4.332 -2.941 -7.660 1.00 0.00 N ATOM 118 CA LYS A 9 5.677 -3.117 -8.167 1.00 0.00 C ATOM 119 C LYS A 9 6.404 -1.777 -8.269 1.00 0.00 C ATOM 120 O LYS A 9 7.568 -1.706 -8.681 1.00 0.00 O ATOM 121 CB LYS A 9 5.670 -3.857 -9.509 1.00 0.00 C ATOM 122 CG LYS A 9 5.085 -5.261 -9.427 1.00 0.00 C ATOM 123 CD LYS A 9 5.174 -5.983 -10.763 1.00 0.00 C ATOM 124 CE LYS A 9 4.579 -7.388 -10.694 1.00 0.00 C ATOM 125 NZ LYS A 9 5.305 -8.280 -9.758 1.00 0.00 N ATOM 0 H LYS A 9 3.605 -2.915 -8.375 1.00 0.00 H new ATOM 0 HA LYS A 9 6.226 -3.735 -7.457 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.098 -3.276 -10.232 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.691 -3.919 -9.886 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.617 -5.834 -8.667 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.043 -5.204 -9.112 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.650 -5.404 -11.524 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.217 -6.046 -11.073 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.536 -7.320 -10.386 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.589 -7.830 -11.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.944 -9.251 -9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.321 -8.265 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.160 -7.951 -8.782 1.00 0.00 H new ATOM 139 N SER A 10 5.720 -0.730 -7.894 1.00 0.00 N ATOM 140 CA SER A 10 6.275 0.577 -7.877 1.00 0.00 C ATOM 141 C SER A 10 6.166 1.103 -6.444 1.00 0.00 C ATOM 142 O SER A 10 5.071 1.146 -5.870 1.00 0.00 O ATOM 143 CB SER A 10 5.513 1.479 -8.870 1.00 0.00 C ATOM 144 OG SER A 10 6.145 2.748 -9.047 1.00 0.00 O ATOM 0 H SER A 10 4.748 -0.772 -7.589 1.00 0.00 H new ATOM 0 HA SER A 10 7.321 0.568 -8.184 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.441 0.974 -9.833 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.495 1.630 -8.512 1.00 0.00 H new ATOM 0 HG SER A 10 5.629 3.284 -9.685 1.00 0.00 H new ATOM 150 N TRP A 11 7.289 1.459 -5.869 1.00 0.00 N ATOM 151 CA TRP A 11 7.342 1.962 -4.506 1.00 0.00 C ATOM 152 C TRP A 11 7.210 3.481 -4.542 1.00 0.00 C ATOM 153 O TRP A 11 7.208 4.086 -5.622 1.00 0.00 O ATOM 154 CB TRP A 11 8.697 1.618 -3.848 1.00 0.00 C ATOM 155 CG TRP A 11 9.110 0.175 -3.926 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.870 -0.812 -3.011 1.00 0.00 C ATOM 157 CD2 TRP A 11 9.872 -0.430 -4.977 1.00 0.00 C ATOM 158 NE1 TRP A 11 9.436 -1.996 -3.440 1.00 0.00 N ATOM 159 CE2 TRP A 11 10.052 -1.783 -4.645 1.00 0.00 C ATOM 160 CE3 TRP A 11 10.414 0.047 -6.174 1.00 0.00 C ATOM 161 CZ2 TRP A 11 10.753 -2.661 -5.462 1.00 0.00 C ATOM 162 CZ3 TRP A 11 11.106 -0.825 -6.980 1.00 0.00 C ATOM 163 CH2 TRP A 11 11.269 -2.165 -6.622 1.00 0.00 C ATOM 0 H TRP A 11 8.198 1.410 -6.329 1.00 0.00 H new ATOM 0 HA TRP A 11 6.535 1.505 -3.933 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.472 2.225 -4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.655 1.909 -2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.320 -0.685 -2.090 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.401 -2.885 -2.941 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.291 1.081 -6.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.884 -3.697 -5.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 11.531 -0.468 -7.906 1.00 0.00 H new ATOM 0 HH2 TRP A 11 11.817 -2.824 -7.280 1.00 0.00 H new ATOM 174 N ASN A 12 7.132 4.099 -3.378 1.00 0.00 N ATOM 175 CA ASN A 12 7.080 5.571 -3.283 1.00 0.00 C ATOM 176 C ASN A 12 8.468 6.169 -3.493 1.00 0.00 C ATOM 177 O ASN A 12 8.636 7.320 -3.882 1.00 0.00 O ATOM 178 CB ASN A 12 6.488 6.005 -1.925 1.00 0.00 C ATOM 179 CG ASN A 12 6.611 7.502 -1.654 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.599 7.957 -1.069 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.632 8.269 -2.062 1.00 0.00 N ATOM 0 H ASN A 12 7.103 3.618 -2.479 1.00 0.00 H new ATOM 0 HA ASN A 12 6.428 5.948 -4.071 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.436 5.724 -1.891 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.991 5.458 -1.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.671 9.275 -1.900 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.830 7.860 -2.542 1.00 0.00 H new ATOM 188 N GLY A 13 9.428 5.351 -3.279 1.00 0.00 N ATOM 189 CA GLY A 13 10.820 5.729 -3.373 1.00 0.00 C ATOM 190 C GLY A 13 11.586 4.966 -2.345 1.00 0.00 C ATOM 191 O GLY A 13 12.726 4.543 -2.556 1.00 0.00 O ATOM 0 H GLY A 13 9.284 4.373 -3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 13 11.205 5.514 -4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.933 6.801 -3.212 1.00 0.00 H new ATOM 195 N LYS A 14 10.934 4.783 -1.239 1.00 0.00 N ATOM 196 CA LYS A 14 11.395 3.990 -0.156 1.00 0.00 C ATOM 197 C LYS A 14 10.145 3.453 0.510 1.00 0.00 C ATOM 198 O LYS A 14 9.060 4.014 0.293 1.00 0.00 O ATOM 199 CB LYS A 14 12.249 4.822 0.817 1.00 0.00 C ATOM 200 CG LYS A 14 12.805 4.005 1.957 1.00 0.00 C ATOM 201 CD LYS A 14 13.744 4.782 2.833 1.00 0.00 C ATOM 202 CE LYS A 14 14.209 3.917 3.987 1.00 0.00 C ATOM 203 NZ LYS A 14 14.904 2.691 3.527 1.00 0.00 N ATOM 0 H LYS A 14 10.022 5.206 -1.065 1.00 0.00 H new ATOM 0 HA LYS A 14 12.042 3.180 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.073 5.280 0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.644 5.634 1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.981 3.628 2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.327 3.137 1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.602 5.120 2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.246 5.674 3.213 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.879 4.494 4.624 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.350 3.638 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.406 2.256 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.207 2.018 3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.587 2.938 2.783 1.00 0.00 H new ATOM 217 N CYS A 15 10.253 2.385 1.249 1.00 0.00 N ATOM 218 CA CYS A 15 9.102 1.807 1.863 1.00 0.00 C ATOM 219 C CYS A 15 8.838 2.429 3.221 1.00 0.00 C ATOM 220 O CYS A 15 9.709 2.434 4.102 1.00 0.00 O ATOM 221 CB CYS A 15 9.276 0.310 2.008 1.00 0.00 C ATOM 222 SG CYS A 15 7.787 -0.550 2.584 1.00 0.00 S ATOM 0 H CYS A 15 11.130 1.900 1.438 1.00 0.00 H new ATOM 0 HA CYS A 15 8.245 2.006 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.575 -0.106 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.090 0.115 2.706 1.00 0.00 H new ATOM 227 N PHE A 16 7.658 2.972 3.368 1.00 0.00 N ATOM 228 CA PHE A 16 7.177 3.519 4.612 1.00 0.00 C ATOM 229 C PHE A 16 5.733 3.146 4.748 1.00 0.00 C ATOM 230 O PHE A 16 4.978 3.215 3.764 1.00 0.00 O ATOM 231 CB PHE A 16 7.341 5.042 4.696 1.00 0.00 C ATOM 232 CG PHE A 16 8.741 5.518 4.931 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.273 5.503 6.207 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.517 5.999 3.893 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.549 5.954 6.446 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.797 6.450 4.129 1.00 0.00 C ATOM 237 CZ PHE A 16 11.312 6.427 5.408 1.00 0.00 C ATOM 0 H PHE A 16 6.985 3.049 2.605 1.00 0.00 H new ATOM 0 HA PHE A 16 7.772 3.105 5.427 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.975 5.483 3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.707 5.416 5.500 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.677 5.132 7.028 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.117 6.021 2.890 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.950 5.936 7.448 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.398 6.822 3.312 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.315 6.781 5.593 1.00 0.00 H new ATOM 247 N HIS A 17 5.347 2.765 5.947 1.00 0.00 N ATOM 248 CA HIS A 17 4.013 2.258 6.233 1.00 0.00 C ATOM 249 C HIS A 17 2.935 3.255 5.861 1.00 0.00 C ATOM 250 O HIS A 17 2.157 3.015 4.933 1.00 0.00 O ATOM 251 CB HIS A 17 3.863 1.855 7.712 1.00 0.00 C ATOM 252 CG HIS A 17 4.751 0.729 8.167 1.00 0.00 C ATOM 253 ND1 HIS A 17 4.311 -0.560 8.380 1.00 0.00 N ATOM 254 CD2 HIS A 17 6.066 0.727 8.489 1.00 0.00 C ATOM 255 CE1 HIS A 17 5.347 -1.285 8.821 1.00 0.00 C ATOM 256 NE2 HIS A 17 6.438 -0.544 8.903 1.00 0.00 N ATOM 0 H HIS A 17 5.956 2.797 6.765 1.00 0.00 H new ATOM 0 HA HIS A 17 3.885 1.369 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.066 2.729 8.331 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.826 1.572 7.891 1.00 0.00 H new ATOM 0 HD1 HIS A 17 3.362 -0.902 8.228 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.723 1.582 8.432 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.297 -2.333 9.075 1.00 0.00 H new ATOM 264 N LYS A 18 2.913 4.392 6.531 1.00 0.00 N ATOM 265 CA LYS A 18 1.866 5.358 6.288 1.00 0.00 C ATOM 266 C LYS A 18 2.032 6.099 4.987 1.00 0.00 C ATOM 267 O LYS A 18 1.047 6.530 4.398 1.00 0.00 O ATOM 268 CB LYS A 18 1.641 6.302 7.459 1.00 0.00 C ATOM 269 CG LYS A 18 1.143 5.588 8.694 1.00 0.00 C ATOM 270 CD LYS A 18 0.751 6.553 9.779 1.00 0.00 C ATOM 271 CE LYS A 18 0.175 5.824 10.980 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.374 6.764 11.974 1.00 0.00 N ATOM 0 H LYS A 18 3.598 4.664 7.236 1.00 0.00 H new ATOM 0 HA LYS A 18 0.955 4.768 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.574 6.815 7.692 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.920 7.067 7.171 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.286 4.967 8.434 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.920 4.920 9.065 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.621 7.133 10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.017 7.260 9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.610 5.143 10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.952 5.216 11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.759 6.231 12.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.381 7.398 12.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.132 7.327 11.538 1.00 0.00 H new ATOM 286 N LYS A 19 3.253 6.216 4.512 1.00 0.00 N ATOM 287 CA LYS A 19 3.489 6.875 3.244 1.00 0.00 C ATOM 288 C LYS A 19 2.805 6.097 2.139 1.00 0.00 C ATOM 289 O LYS A 19 1.999 6.645 1.404 1.00 0.00 O ATOM 290 CB LYS A 19 4.978 7.008 2.952 1.00 0.00 C ATOM 291 CG LYS A 19 5.310 7.789 1.680 1.00 0.00 C ATOM 292 CD LYS A 19 4.803 9.239 1.717 1.00 0.00 C ATOM 293 CE LYS A 19 5.399 10.051 2.872 1.00 0.00 C ATOM 294 NZ LYS A 19 6.871 10.178 2.789 1.00 0.00 N ATOM 0 H LYS A 19 4.091 5.868 4.978 1.00 0.00 H new ATOM 0 HA LYS A 19 3.074 7.882 3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.459 7.498 3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.410 6.010 2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.390 7.791 1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.872 7.279 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.046 9.727 0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.717 9.236 1.804 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.954 11.046 2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.133 9.577 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.212 10.779 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.305 9.236 2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.132 10.609 1.879 1.00 0.00 H new ATOM 308 N CYS A 20 3.086 4.807 2.068 1.00 0.00 N ATOM 309 CA CYS A 20 2.470 3.972 1.065 1.00 0.00 C ATOM 310 C CYS A 20 0.992 3.727 1.383 1.00 0.00 C ATOM 311 O CYS A 20 0.200 3.443 0.490 1.00 0.00 O ATOM 312 CB CYS A 20 3.259 2.672 0.859 1.00 0.00 C ATOM 313 SG CYS A 20 4.956 2.956 0.200 1.00 0.00 S ATOM 0 H CYS A 20 3.733 4.323 2.691 1.00 0.00 H new ATOM 0 HA CYS A 20 2.500 4.503 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.328 2.141 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.712 2.026 0.172 1.00 0.00 H new ATOM 318 N ASN A 21 0.625 3.867 2.664 1.00 0.00 N ATOM 319 CA ASN A 21 -0.773 3.779 3.092 1.00 0.00 C ATOM 320 C ASN A 21 -1.593 4.857 2.412 1.00 0.00 C ATOM 321 O ASN A 21 -2.490 4.561 1.621 1.00 0.00 O ATOM 322 CB ASN A 21 -0.888 3.968 4.608 1.00 0.00 C ATOM 323 CG ASN A 21 -2.305 3.836 5.126 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.103 3.073 4.602 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.625 4.590 6.141 1.00 0.00 N ATOM 0 H ASN A 21 1.283 4.043 3.424 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.146 2.792 2.818 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.257 3.233 5.107 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.502 4.952 4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.570 4.555 6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.931 5.214 6.551 1.00 0.00 H new ATOM 332 N HIS A 22 -1.238 6.105 2.677 1.00 0.00 N ATOM 333 CA HIS A 22 -1.972 7.243 2.145 1.00 0.00 C ATOM 334 C HIS A 22 -1.814 7.328 0.634 1.00 0.00 C ATOM 335 O HIS A 22 -2.764 7.656 -0.072 1.00 0.00 O ATOM 336 CB HIS A 22 -1.552 8.562 2.833 1.00 0.00 C ATOM 337 CG HIS A 22 -1.877 8.634 4.315 1.00 0.00 C ATOM 338 ND1 HIS A 22 -2.979 9.280 4.835 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.207 8.137 5.383 1.00 0.00 C ATOM 340 CE1 HIS A 22 -2.945 9.159 6.169 1.00 0.00 C ATOM 341 NE2 HIS A 22 -1.882 8.470 6.555 1.00 0.00 N ATOM 0 H HIS A 22 -0.441 6.356 3.261 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.029 7.091 2.364 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.478 8.698 2.703 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.043 9.393 2.326 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.290 7.569 5.333 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.686 9.569 6.840 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.614 8.233 7.510 1.00 0.00 H new ATOM 349 N TRP A 23 -0.624 6.977 0.147 1.00 0.00 N ATOM 350 CA TRP A 23 -0.323 6.963 -1.285 1.00 0.00 C ATOM 351 C TRP A 23 -1.282 6.020 -2.011 1.00 0.00 C ATOM 352 O TRP A 23 -1.971 6.409 -2.958 1.00 0.00 O ATOM 353 CB TRP A 23 1.121 6.492 -1.493 1.00 0.00 C ATOM 354 CG TRP A 23 1.607 6.503 -2.908 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.538 5.483 -3.811 1.00 0.00 C ATOM 356 CD2 TRP A 23 2.264 7.583 -3.574 1.00 0.00 C ATOM 357 NE1 TRP A 23 2.105 5.871 -4.996 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.559 7.152 -4.875 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.627 8.872 -3.193 1.00 0.00 C ATOM 360 CZ2 TRP A 23 3.201 7.966 -5.798 1.00 0.00 C ATOM 361 CZ3 TRP A 23 3.267 9.679 -4.111 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.546 9.222 -5.397 1.00 0.00 C ATOM 0 H TRP A 23 0.160 6.694 0.735 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.443 7.968 -1.689 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.780 7.123 -0.897 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.213 5.478 -1.104 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.101 4.514 -3.620 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.176 5.295 -5.835 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.412 9.233 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.419 7.617 -6.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.556 10.680 -3.828 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.048 9.878 -6.093 1.00 0.00 H new ATOM 373 N CYS A 24 -1.347 4.793 -1.545 1.00 0.00 N ATOM 374 CA CYS A 24 -2.204 3.813 -2.147 1.00 0.00 C ATOM 375 C CYS A 24 -3.670 4.094 -1.919 1.00 0.00 C ATOM 376 O CYS A 24 -4.471 3.895 -2.817 1.00 0.00 O ATOM 377 CB CYS A 24 -1.829 2.390 -1.743 1.00 0.00 C ATOM 378 SG CYS A 24 -0.330 1.770 -2.569 1.00 0.00 S ATOM 0 H CYS A 24 -0.811 4.455 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.040 3.894 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.680 2.355 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.662 1.725 -1.972 1.00 0.00 H new ATOM 383 N MET A 25 -4.029 4.585 -0.756 1.00 0.00 N ATOM 384 CA MET A 25 -5.427 4.867 -0.472 1.00 0.00 C ATOM 385 C MET A 25 -5.947 5.999 -1.362 1.00 0.00 C ATOM 386 O MET A 25 -7.027 5.897 -1.954 1.00 0.00 O ATOM 387 CB MET A 25 -5.644 5.189 1.012 1.00 0.00 C ATOM 388 CG MET A 25 -7.103 5.401 1.383 1.00 0.00 C ATOM 389 SD MET A 25 -7.352 5.687 3.144 1.00 0.00 S ATOM 390 CE MET A 25 -9.130 5.883 3.180 1.00 0.00 C ATOM 0 H MET A 25 -3.384 4.798 0.005 1.00 0.00 H new ATOM 0 HA MET A 25 -5.999 3.967 -0.699 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.239 4.376 1.614 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.079 6.086 1.267 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.493 6.252 0.824 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.680 4.528 1.078 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.455 6.069 4.204 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.416 6.725 2.550 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.604 4.975 2.808 1.00 0.00 H new ATOM 400 N GLU A 26 -5.151 7.034 -1.513 1.00 0.00 N ATOM 401 CA GLU A 26 -5.546 8.183 -2.294 1.00 0.00 C ATOM 402 C GLU A 26 -5.368 7.954 -3.804 1.00 0.00 C ATOM 403 O GLU A 26 -6.285 8.202 -4.589 1.00 0.00 O ATOM 404 CB GLU A 26 -4.769 9.409 -1.845 1.00 0.00 C ATOM 405 CG GLU A 26 -5.135 10.681 -2.574 1.00 0.00 C ATOM 406 CD GLU A 26 -4.335 11.842 -2.097 1.00 0.00 C ATOM 407 OE1 GLU A 26 -4.737 12.486 -1.112 1.00 0.00 O ATOM 408 OE2 GLU A 26 -3.278 12.132 -2.686 1.00 0.00 O ATOM 0 H GLU A 26 -4.220 7.103 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.610 8.345 -2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.932 9.557 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.704 9.220 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.976 10.545 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.196 10.888 -2.433 1.00 0.00 H new ATOM 415 N LYS A 27 -4.219 7.472 -4.219 1.00 0.00 N ATOM 416 CA LYS A 27 -3.969 7.333 -5.636 1.00 0.00 C ATOM 417 C LYS A 27 -4.424 5.995 -6.182 1.00 0.00 C ATOM 418 O LYS A 27 -4.985 5.929 -7.265 1.00 0.00 O ATOM 419 CB LYS A 27 -2.500 7.558 -5.966 1.00 0.00 C ATOM 420 CG LYS A 27 -2.271 7.720 -7.459 1.00 0.00 C ATOM 421 CD LYS A 27 -0.859 8.123 -7.781 1.00 0.00 C ATOM 422 CE LYS A 27 0.142 6.989 -7.613 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.071 5.893 -8.590 1.00 0.00 N ATOM 0 H LYS A 27 -3.456 7.175 -3.610 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.563 8.106 -6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.144 8.447 -5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.913 6.717 -5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.502 6.782 -7.963 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.958 8.470 -7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.817 8.487 -8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.569 8.953 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.153 7.381 -7.727 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.067 6.589 -6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.840 5.444 -8.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.715 5.185 -8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.488 6.280 -9.461 1.00 0.00 H new ATOM 437 N GLU A 28 -4.251 4.941 -5.415 1.00 0.00 N ATOM 438 CA GLU A 28 -4.495 3.602 -5.931 1.00 0.00 C ATOM 439 C GLU A 28 -5.870 3.067 -5.533 1.00 0.00 C ATOM 440 O GLU A 28 -6.224 1.949 -5.900 1.00 0.00 O ATOM 441 CB GLU A 28 -3.393 2.650 -5.453 1.00 0.00 C ATOM 442 CG GLU A 28 -1.990 3.063 -5.874 1.00 0.00 C ATOM 443 CD GLU A 28 -1.819 3.068 -7.364 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.973 4.131 -8.001 1.00 0.00 O ATOM 445 OE2 GLU A 28 -1.553 2.007 -7.939 1.00 0.00 O ATOM 0 H GLU A 28 -3.946 4.978 -4.442 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.480 3.662 -7.019 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.430 2.585 -4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.598 1.651 -5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.774 4.057 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.265 2.381 -5.430 1.00 0.00 H new ATOM 452 N ASP A 29 -6.611 3.855 -4.751 1.00 0.00 N ATOM 453 CA ASP A 29 -7.977 3.502 -4.270 1.00 0.00 C ATOM 454 C ASP A 29 -7.935 2.336 -3.249 1.00 0.00 C ATOM 455 O ASP A 29 -8.949 1.749 -2.889 1.00 0.00 O ATOM 456 CB ASP A 29 -8.940 3.213 -5.470 1.00 0.00 C ATOM 457 CG ASP A 29 -10.372 2.897 -5.070 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.081 3.800 -4.570 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.822 1.737 -5.258 1.00 0.00 O ATOM 0 H ASP A 29 -6.290 4.766 -4.423 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.381 4.364 -3.740 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.944 4.079 -6.132 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.543 2.375 -6.043 1.00 0.00 H new ATOM 464 N ALA A 30 -6.757 2.054 -2.735 1.00 0.00 N ATOM 465 CA ALA A 30 -6.589 0.997 -1.755 1.00 0.00 C ATOM 466 C ALA A 30 -7.220 1.410 -0.438 1.00 0.00 C ATOM 467 O ALA A 30 -7.508 2.581 -0.224 1.00 0.00 O ATOM 468 CB ALA A 30 -5.119 0.672 -1.561 1.00 0.00 C ATOM 0 H ALA A 30 -5.896 2.543 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.088 0.099 -2.121 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.017 -0.123 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.691 0.344 -2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.593 1.561 -1.213 1.00 0.00 H new ATOM 474 N LYS A 31 -7.436 0.468 0.422 1.00 0.00 N ATOM 475 CA LYS A 31 -8.040 0.763 1.700 1.00 0.00 C ATOM 476 C LYS A 31 -6.993 1.121 2.725 1.00 0.00 C ATOM 477 O LYS A 31 -7.161 2.073 3.487 1.00 0.00 O ATOM 478 CB LYS A 31 -8.924 -0.382 2.180 1.00 0.00 C ATOM 479 CG LYS A 31 -10.168 -0.554 1.339 1.00 0.00 C ATOM 480 CD LYS A 31 -11.045 -1.670 1.856 1.00 0.00 C ATOM 481 CE LYS A 31 -12.368 -1.715 1.109 1.00 0.00 C ATOM 482 NZ LYS A 31 -13.195 -0.511 1.349 1.00 0.00 N ATOM 0 H LYS A 31 -7.207 -0.515 0.272 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.684 1.632 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.350 -1.309 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.213 -0.202 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.733 0.378 1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.884 -0.763 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.529 -2.624 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.229 -1.529 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.175 -1.813 0.041 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.924 -2.601 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.181 -0.709 1.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.151 -0.255 2.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.834 0.278 0.775 1.00 0.00 H new ATOM 496 N TYR A 32 -5.922 0.368 2.746 1.00 0.00 N ATOM 497 CA TYR A 32 -4.835 0.644 3.646 1.00 0.00 C ATOM 498 C TYR A 32 -3.561 0.019 3.128 1.00 0.00 C ATOM 499 O TYR A 32 -3.571 -1.089 2.617 1.00 0.00 O ATOM 500 CB TYR A 32 -5.143 0.182 5.102 1.00 0.00 C ATOM 501 CG TYR A 32 -5.326 -1.317 5.312 1.00 0.00 C ATOM 502 CD1 TYR A 32 -4.319 -2.080 5.891 1.00 0.00 C ATOM 503 CD2 TYR A 32 -6.501 -1.960 4.946 1.00 0.00 C ATOM 504 CE1 TYR A 32 -4.478 -3.433 6.096 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.663 -3.314 5.146 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.648 -4.046 5.722 1.00 0.00 C ATOM 507 OH TYR A 32 -5.811 -5.390 5.931 1.00 0.00 O ATOM 0 H TYR A 32 -5.781 -0.445 2.146 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.703 1.725 3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.332 0.521 5.747 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.049 0.687 5.437 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.395 -1.604 6.185 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.301 -1.390 4.497 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.685 -4.009 6.549 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.582 -3.799 4.852 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.759 -5.623 5.839 1.00 0.00 H new ATOM 517 N GLY A 33 -2.499 0.748 3.200 1.00 0.00 N ATOM 518 CA GLY A 33 -1.224 0.239 2.786 1.00 0.00 C ATOM 519 C GLY A 33 -0.277 0.185 3.951 1.00 0.00 C ATOM 520 O GLY A 33 -0.502 0.859 4.963 1.00 0.00 O ATOM 0 H GLY A 33 -2.484 1.708 3.544 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.344 -0.757 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.810 0.873 2.002 1.00 0.00 H new ATOM 524 N SER A 34 0.747 -0.606 3.843 1.00 0.00 N ATOM 525 CA SER A 34 1.721 -0.725 4.888 1.00 0.00 C ATOM 526 C SER A 34 3.048 -1.181 4.280 1.00 0.00 C ATOM 527 O SER A 34 3.122 -1.475 3.078 1.00 0.00 O ATOM 528 CB SER A 34 1.226 -1.719 5.970 1.00 0.00 C ATOM 529 OG SER A 34 2.094 -1.745 7.102 1.00 0.00 O ATOM 0 H SER A 34 0.932 -1.189 3.027 1.00 0.00 H new ATOM 0 HA SER A 34 1.869 0.241 5.371 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.222 -1.439 6.288 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.158 -2.719 5.541 1.00 0.00 H new ATOM 0 HG SER A 34 1.750 -2.381 7.764 1.00 0.00 H new ATOM 535 N CYS A 35 4.066 -1.234 5.094 1.00 0.00 N ATOM 536 CA CYS A 35 5.373 -1.649 4.672 1.00 0.00 C ATOM 537 C CYS A 35 5.584 -3.036 5.221 1.00 0.00 C ATOM 538 O CYS A 35 5.339 -3.279 6.404 1.00 0.00 O ATOM 539 CB CYS A 35 6.443 -0.704 5.239 1.00 0.00 C ATOM 540 SG CYS A 35 8.107 -0.920 4.537 1.00 0.00 S ATOM 0 H CYS A 35 4.009 -0.987 6.082 1.00 0.00 H new ATOM 0 HA CYS A 35 5.452 -1.632 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.124 0.325 5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.499 -0.848 6.318 1.00 0.00 H new ATOM 545 N SER A 36 5.967 -3.948 4.391 1.00 0.00 N ATOM 546 CA SER A 36 6.189 -5.268 4.841 1.00 0.00 C ATOM 547 C SER A 36 7.471 -5.778 4.222 1.00 0.00 C ATOM 548 O SER A 36 7.582 -5.870 2.992 1.00 0.00 O ATOM 549 CB SER A 36 4.994 -6.151 4.475 1.00 0.00 C ATOM 550 OG SER A 36 5.028 -7.372 5.185 1.00 0.00 O ATOM 0 H SER A 36 6.131 -3.796 3.396 1.00 0.00 H new ATOM 0 HA SER A 36 6.290 -5.291 5.926 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.066 -5.623 4.697 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.999 -6.350 3.403 1.00 0.00 H new ATOM 0 HG SER A 36 4.253 -7.918 4.935 1.00 0.00 H new ATOM 556 N HIS A 37 8.474 -5.995 5.074 1.00 0.00 N ATOM 557 CA HIS A 37 9.798 -6.509 4.686 1.00 0.00 C ATOM 558 C HIS A 37 10.531 -5.546 3.761 1.00 0.00 C ATOM 559 O HIS A 37 11.515 -5.915 3.101 1.00 0.00 O ATOM 560 CB HIS A 37 9.716 -7.918 4.057 1.00 0.00 C ATOM 561 CG HIS A 37 9.238 -8.995 4.992 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.080 -9.791 5.744 1.00 0.00 N ATOM 563 CD2 HIS A 37 7.980 -9.424 5.263 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.334 -10.662 6.428 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.041 -10.485 6.168 1.00 0.00 N ATOM 0 H HIS A 37 8.392 -5.816 6.075 1.00 0.00 H new ATOM 0 HA HIS A 37 10.376 -6.594 5.606 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.048 -7.879 3.197 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.702 -8.192 3.682 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.074 -9.010 4.845 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.727 -11.409 7.101 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.258 -11.014 6.550 1.00 0.00 H new ATOM 573 N GLY A 38 10.088 -4.308 3.741 1.00 0.00 N ATOM 574 CA GLY A 38 10.718 -3.329 2.907 1.00 0.00 C ATOM 575 C GLY A 38 9.975 -3.079 1.617 1.00 0.00 C ATOM 576 O GLY A 38 10.480 -2.376 0.740 1.00 0.00 O ATOM 0 H GLY A 38 9.300 -3.965 4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.802 -2.392 3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.732 -3.656 2.677 1.00 0.00 H new ATOM 580 N ASP A 39 8.798 -3.653 1.480 1.00 0.00 N ATOM 581 CA ASP A 39 7.981 -3.419 0.292 1.00 0.00 C ATOM 582 C ASP A 39 6.624 -2.914 0.682 1.00 0.00 C ATOM 583 O ASP A 39 6.083 -3.306 1.726 1.00 0.00 O ATOM 584 CB ASP A 39 7.832 -4.672 -0.567 1.00 0.00 C ATOM 585 CG ASP A 39 9.115 -5.094 -1.243 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.511 -4.473 -2.260 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.760 -6.076 -0.782 1.00 0.00 O ATOM 0 H ASP A 39 8.382 -4.282 2.167 1.00 0.00 H new ATOM 0 HA ASP A 39 8.498 -2.667 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.473 -5.490 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.071 -4.494 -1.327 1.00 0.00 H new ATOM 592 N CYS A 40 6.070 -2.059 -0.133 1.00 0.00 N ATOM 593 CA CYS A 40 4.790 -1.465 0.150 1.00 0.00 C ATOM 594 C CYS A 40 3.663 -2.338 -0.362 1.00 0.00 C ATOM 595 O CYS A 40 3.537 -2.596 -1.575 1.00 0.00 O ATOM 596 CB CYS A 40 4.694 -0.046 -0.431 1.00 0.00 C ATOM 597 SG CYS A 40 5.886 1.144 0.295 1.00 0.00 S ATOM 0 H CYS A 40 6.491 -1.754 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 40 4.692 -1.387 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.856 -0.094 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.683 0.330 -0.277 1.00 0.00 H new ATOM 602 N TYR A 41 2.880 -2.821 0.556 1.00 0.00 N ATOM 603 CA TYR A 41 1.733 -3.623 0.254 1.00 0.00 C ATOM 604 C TYR A 41 0.500 -2.803 0.463 1.00 0.00 C ATOM 605 O TYR A 41 0.322 -2.196 1.522 1.00 0.00 O ATOM 606 CB TYR A 41 1.700 -4.889 1.107 1.00 0.00 C ATOM 607 CG TYR A 41 2.609 -5.992 0.610 1.00 0.00 C ATOM 608 CD1 TYR A 41 3.996 -5.937 0.761 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.065 -7.106 -0.010 1.00 0.00 C ATOM 610 CE1 TYR A 41 4.794 -6.962 0.301 1.00 0.00 C ATOM 611 CE2 TYR A 41 2.855 -8.126 -0.467 1.00 0.00 C ATOM 612 CZ TYR A 41 4.214 -8.054 -0.310 1.00 0.00 C ATOM 613 OH TYR A 41 5.000 -9.070 -0.781 1.00 0.00 O ATOM 0 H TYR A 41 3.023 -2.666 1.554 1.00 0.00 H new ATOM 0 HA TYR A 41 1.785 -3.943 -0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.981 -4.633 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.677 -5.264 1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.448 -5.083 1.243 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.994 -7.171 -0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.866 -6.911 0.418 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.409 -8.983 -0.949 1.00 0.00 H new ATOM 0 HH TYR A 41 4.434 -9.762 -1.182 1.00 0.00 H new ATOM 623 N CYS A 42 -0.324 -2.755 -0.531 1.00 0.00 N ATOM 624 CA CYS A 42 -1.506 -1.951 -0.485 1.00 0.00 C ATOM 625 C CYS A 42 -2.723 -2.851 -0.516 1.00 0.00 C ATOM 626 O CYS A 42 -2.939 -3.595 -1.470 1.00 0.00 O ATOM 627 CB CYS A 42 -1.464 -0.953 -1.637 1.00 0.00 C ATOM 628 SG CYS A 42 0.093 0.028 -1.621 1.00 0.00 S ATOM 0 H CYS A 42 -0.199 -3.272 -1.401 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.563 -1.377 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.551 -1.485 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.320 -0.281 -1.569 1.00 0.00 H new ATOM 633 N TYR A 43 -3.481 -2.816 0.542 1.00 0.00 N ATOM 634 CA TYR A 43 -4.576 -3.716 0.725 1.00 0.00 C ATOM 635 C TYR A 43 -5.892 -3.119 0.295 1.00 0.00 C ATOM 636 O TYR A 43 -6.230 -1.977 0.626 1.00 0.00 O ATOM 637 CB TYR A 43 -4.671 -4.163 2.182 1.00 0.00 C ATOM 638 CG TYR A 43 -3.416 -4.815 2.719 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.234 -6.182 2.640 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.424 -4.056 3.319 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.103 -6.781 3.141 1.00 0.00 C ATOM 642 CE2 TYR A 43 -1.289 -4.635 3.818 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.126 -5.995 3.731 1.00 0.00 C ATOM 644 OH TYR A 43 0.003 -6.567 4.251 1.00 0.00 O ATOM 0 H TYR A 43 -3.353 -2.154 1.308 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.377 -4.578 0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.909 -3.297 2.800 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.500 -4.863 2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.995 -6.792 2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.549 -2.986 3.394 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.977 -7.852 3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.526 -4.025 4.278 1.00 0.00 H new ATOM 0 HH TYR A 43 0.581 -5.869 4.624 1.00 0.00 H new ATOM 654 N TYR A 44 -6.592 -3.892 -0.453 1.00 0.00 N ATOM 655 CA TYR A 44 -7.922 -3.624 -0.902 1.00 0.00 C ATOM 656 C TYR A 44 -8.788 -4.686 -0.254 1.00 0.00 C ATOM 657 O TYR A 44 -8.309 -5.425 0.626 1.00 0.00 O ATOM 658 CB TYR A 44 -8.006 -3.798 -2.431 1.00 0.00 C ATOM 659 CG TYR A 44 -7.151 -2.860 -3.259 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.714 -1.781 -3.912 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.788 -3.072 -3.413 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.959 -0.949 -4.693 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.022 -2.233 -4.185 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.612 -1.178 -4.828 1.00 0.00 C ATOM 665 OH TYR A 44 -4.858 -0.349 -5.618 1.00 0.00 O ATOM 0 H TYR A 44 -6.235 -4.785 -0.792 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.231 -2.610 -0.648 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.726 -4.823 -2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.045 -3.671 -2.734 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.771 -1.590 -3.804 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.322 -3.911 -2.917 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.421 -0.115 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.960 -2.405 -4.284 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.410 0.400 -5.927 1.00 0.00 H new ATOM 675 N HIS A 45 -10.012 -4.792 -0.664 1.00 0.00 N ATOM 676 CA HIS A 45 -10.857 -5.848 -0.191 1.00 0.00 C ATOM 677 C HIS A 45 -11.385 -6.584 -1.405 1.00 0.00 C ATOM 678 O HIS A 45 -12.103 -6.009 -2.217 1.00 0.00 O ATOM 679 CB HIS A 45 -12.001 -5.295 0.670 1.00 0.00 C ATOM 680 CG HIS A 45 -12.788 -6.348 1.395 1.00 0.00 C ATOM 681 ND1 HIS A 45 -12.493 -6.771 2.671 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.870 -7.065 1.006 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.370 -7.706 3.018 1.00 0.00 C ATOM 684 NE2 HIS A 45 -14.236 -7.928 2.041 1.00 0.00 N ATOM 0 H HIS A 45 -10.453 -4.157 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.294 -6.530 0.446 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.588 -4.599 1.400 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.678 -4.725 0.033 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -14.368 -6.982 0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.376 -8.217 3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.010 -8.592 2.044 1.00 0.00 H new ATOM 692 N CYS A 46 -11.002 -7.816 -1.545 1.00 0.00 N ATOM 693 CA CYS A 46 -11.376 -8.602 -2.676 1.00 0.00 C ATOM 694 C CYS A 46 -12.073 -9.859 -2.172 1.00 0.00 C ATOM 695 O CYS A 46 -11.412 -10.905 -2.025 1.00 0.00 O ATOM 696 CB CYS A 46 -10.117 -8.987 -3.468 1.00 0.00 C ATOM 697 SG CYS A 46 -9.023 -7.594 -3.953 1.00 0.00 S ATOM 698 OXT CYS A 46 -13.279 -9.803 -1.842 1.00 0.00 O ATOM 0 H CYS A 46 -10.416 -8.307 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 46 -12.045 -8.039 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.536 -9.690 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.425 -9.514 -4.371 1.00 0.00 H new TER 703 CYS A 46