USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 321 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 18 LYS NZ :NH3+ 173:sc= 1.3 (180deg=-0.0388) USER MOD Set 1.2: A 22 HIS : no HE2:sc= -0.345 K(o=0.95,f=-4.7) USER MOD Set 2.1: A 3 HIS : no HD1:sc= 1.07 K(o=2.3,f=-7.8!) USER MOD Set 2.2: A 32 TYR OH : rot 175:sc= 1.2 USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.0279 (180deg=-0.226) USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0545) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -41:sc= 0.715 USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 1.18 (180deg=0.808) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.565 K(o=0.57,f=-5.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.0308 (180deg=-0.201) USER MOD Single : A 21 ASN : amide:sc= -1.12 K(o=-1.1,f=-0.075) USER MOD Single : A 25 MET CE :methyl 140:sc= -0.206 (180deg=-1.45) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc=-0.00305 (180deg=-0.168) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 100:sc= 0.0463 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00156 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -109:sc= 1.13 USER MOD Single : A 45 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.086 -10.860 5.331 1.00 0.00 N ATOM 12 CA LYS A 2 -10.694 -10.722 3.950 1.00 0.00 C ATOM 13 C LYS A 2 -9.990 -9.388 3.668 1.00 0.00 C ATOM 14 O LYS A 2 -10.621 -8.348 3.492 1.00 0.00 O ATOM 15 CB LYS A 2 -11.876 -10.987 2.987 1.00 0.00 C ATOM 16 CG LYS A 2 -13.124 -10.149 3.243 1.00 0.00 C ATOM 17 CD LYS A 2 -14.227 -10.490 2.252 1.00 0.00 C ATOM 18 CE LYS A 2 -15.480 -9.665 2.502 1.00 0.00 C ATOM 19 NZ LYS A 2 -15.224 -8.214 2.404 1.00 0.00 N ATOM 0 HA LYS A 2 -9.952 -11.497 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.539 -10.806 1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.146 -12.041 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.479 -10.321 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.877 -9.090 3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.872 -10.314 1.237 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.468 -11.550 2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.247 -9.946 1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.873 -9.896 3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.129 -7.704 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.688 -7.899 3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.674 -8.016 1.544 1.00 0.00 H new ATOM 33 N HIS A 3 -8.682 -9.426 3.713 1.00 0.00 N ATOM 34 CA HIS A 3 -7.842 -8.289 3.371 1.00 0.00 C ATOM 35 C HIS A 3 -7.054 -8.710 2.164 1.00 0.00 C ATOM 36 O HIS A 3 -6.629 -9.857 2.087 1.00 0.00 O ATOM 37 CB HIS A 3 -6.892 -7.900 4.532 1.00 0.00 C ATOM 38 CG HIS A 3 -7.570 -7.344 5.769 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.110 -6.256 6.476 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.652 -7.782 6.446 1.00 0.00 C ATOM 41 CE1 HIS A 3 -7.900 -6.072 7.535 1.00 0.00 C ATOM 42 NE2 HIS A 3 -8.859 -6.979 7.566 1.00 0.00 N ATOM 0 H HIS A 3 -8.157 -10.255 3.991 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.451 -7.407 3.175 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.317 -8.780 4.818 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.181 -7.160 4.165 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -9.264 -8.626 6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.773 -5.288 8.267 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -9.597 -7.072 8.264 1.00 0.00 H new ATOM 50 N CYS A 4 -6.893 -7.852 1.213 1.00 0.00 N ATOM 51 CA CYS A 4 -6.267 -8.256 -0.020 1.00 0.00 C ATOM 52 C CYS A 4 -4.984 -7.511 -0.279 1.00 0.00 C ATOM 53 O CYS A 4 -4.979 -6.391 -0.784 1.00 0.00 O ATOM 54 CB CYS A 4 -7.262 -8.093 -1.143 1.00 0.00 C ATOM 55 SG CYS A 4 -6.712 -8.511 -2.818 1.00 0.00 S ATOM 0 H CYS A 4 -7.180 -6.874 1.255 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.980 -9.305 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.133 -8.707 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.596 -7.055 -1.148 1.00 0.00 H new ATOM 60 N GLY A 5 -3.911 -8.125 0.110 1.00 0.00 N ATOM 61 CA GLY A 5 -2.609 -7.568 -0.085 1.00 0.00 C ATOM 62 C GLY A 5 -2.047 -7.999 -1.397 1.00 0.00 C ATOM 63 O GLY A 5 -1.668 -9.167 -1.571 1.00 0.00 O ATOM 0 H GLY A 5 -3.914 -9.033 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.663 -6.480 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.948 -7.884 0.722 1.00 0.00 H new ATOM 67 N LYS A 6 -2.018 -7.099 -2.323 1.00 0.00 N ATOM 68 CA LYS A 6 -1.526 -7.384 -3.644 1.00 0.00 C ATOM 69 C LYS A 6 -0.111 -6.893 -3.756 1.00 0.00 C ATOM 70 O LYS A 6 0.331 -6.065 -2.936 1.00 0.00 O ATOM 71 CB LYS A 6 -2.375 -6.662 -4.691 1.00 0.00 C ATOM 72 CG LYS A 6 -3.845 -7.049 -4.701 1.00 0.00 C ATOM 73 CD LYS A 6 -4.624 -6.258 -5.748 1.00 0.00 C ATOM 74 CE LYS A 6 -4.155 -6.541 -7.172 1.00 0.00 C ATOM 75 NZ LYS A 6 -4.377 -7.945 -7.576 1.00 0.00 N ATOM 0 H LYS A 6 -2.335 -6.138 -2.191 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.574 -8.459 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.298 -5.588 -4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.955 -6.860 -5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.940 -8.116 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.276 -6.873 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.684 -6.499 -5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.522 -5.193 -5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.681 -5.881 -7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.094 -6.307 -7.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.169 -8.052 -8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.751 -8.568 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.368 -8.205 -7.397 1.00 0.00 H new ATOM 89 N HIS A 7 0.608 -7.388 -4.746 1.00 0.00 N ATOM 90 CA HIS A 7 1.918 -6.865 -5.022 1.00 0.00 C ATOM 91 C HIS A 7 1.672 -5.471 -5.550 1.00 0.00 C ATOM 92 O HIS A 7 0.844 -5.284 -6.446 1.00 0.00 O ATOM 93 CB HIS A 7 2.658 -7.722 -6.057 1.00 0.00 C ATOM 94 CG HIS A 7 4.098 -7.333 -6.249 1.00 0.00 C ATOM 95 ND1 HIS A 7 4.545 -6.472 -7.224 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.197 -7.712 -5.558 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.867 -6.354 -7.107 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.320 -7.088 -6.104 1.00 0.00 N ATOM 0 H HIS A 7 0.305 -8.143 -5.362 1.00 0.00 H new ATOM 0 HA HIS A 7 2.550 -6.865 -4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.611 -8.767 -5.750 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.141 -7.647 -7.013 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.205 -8.390 -4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.486 -5.741 -7.746 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.288 -7.179 -5.794 1.00 0.00 H new ATOM 106 N SER A 8 2.311 -4.516 -4.991 1.00 0.00 N ATOM 107 CA SER A 8 1.987 -3.168 -5.291 1.00 0.00 C ATOM 108 C SER A 8 2.782 -2.616 -6.465 1.00 0.00 C ATOM 109 O SER A 8 3.997 -2.815 -6.573 1.00 0.00 O ATOM 110 CB SER A 8 2.150 -2.350 -4.033 1.00 0.00 C ATOM 111 OG SER A 8 1.394 -2.971 -2.996 1.00 0.00 O ATOM 0 H SER A 8 3.067 -4.639 -4.318 1.00 0.00 H new ATOM 0 HA SER A 8 0.950 -3.113 -5.621 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.202 -2.290 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.804 -1.329 -4.196 1.00 0.00 H new ATOM 0 HG SER A 8 0.536 -3.278 -3.356 1.00 0.00 H new ATOM 117 N LYS A 9 2.071 -1.931 -7.353 1.00 0.00 N ATOM 118 CA LYS A 9 2.671 -1.308 -8.523 1.00 0.00 C ATOM 119 C LYS A 9 3.302 0.002 -8.097 1.00 0.00 C ATOM 120 O LYS A 9 4.118 0.588 -8.806 1.00 0.00 O ATOM 121 CB LYS A 9 1.612 -1.002 -9.586 1.00 0.00 C ATOM 122 CG LYS A 9 0.724 -2.170 -9.994 1.00 0.00 C ATOM 123 CD LYS A 9 -0.189 -1.799 -11.171 1.00 0.00 C ATOM 124 CE LYS A 9 -1.014 -0.537 -10.911 1.00 0.00 C ATOM 125 NZ LYS A 9 -1.953 -0.676 -9.777 1.00 0.00 N ATOM 0 H LYS A 9 1.063 -1.793 -7.281 1.00 0.00 H new ATOM 0 HA LYS A 9 3.409 -1.991 -8.943 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.975 -0.198 -9.216 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.116 -0.626 -10.476 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.346 -3.022 -10.269 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.116 -2.480 -9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.419 -1.652 -12.063 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.862 -2.631 -11.378 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.339 0.296 -10.715 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.576 -0.287 -11.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.369 0.251 -9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.709 -1.343 -10.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.442 -1.034 -8.945 1.00 0.00 H new ATOM 139 N SER A 10 2.894 0.467 -6.946 1.00 0.00 N ATOM 140 CA SER A 10 3.388 1.689 -6.397 1.00 0.00 C ATOM 141 C SER A 10 4.705 1.419 -5.652 1.00 0.00 C ATOM 142 O SER A 10 4.727 1.258 -4.423 1.00 0.00 O ATOM 143 CB SER A 10 2.325 2.276 -5.470 1.00 0.00 C ATOM 144 OG SER A 10 1.042 2.259 -6.120 1.00 0.00 O ATOM 0 H SER A 10 2.202 -0.002 -6.362 1.00 0.00 H new ATOM 0 HA SER A 10 3.594 2.412 -7.186 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.281 1.702 -4.544 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.591 3.298 -5.199 1.00 0.00 H new ATOM 0 HG SER A 10 0.366 2.635 -5.519 1.00 0.00 H new ATOM 150 N TRP A 11 5.779 1.284 -6.416 1.00 0.00 N ATOM 151 CA TRP A 11 7.076 0.992 -5.844 1.00 0.00 C ATOM 152 C TRP A 11 7.661 2.182 -5.102 1.00 0.00 C ATOM 153 O TRP A 11 7.546 3.346 -5.536 1.00 0.00 O ATOM 154 CB TRP A 11 8.065 0.386 -6.864 1.00 0.00 C ATOM 155 CG TRP A 11 8.256 1.171 -8.127 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.949 2.332 -8.280 1.00 0.00 C ATOM 157 CD2 TRP A 11 7.778 0.814 -9.428 1.00 0.00 C ATOM 158 NE1 TRP A 11 8.901 2.737 -9.591 1.00 0.00 N ATOM 159 CE2 TRP A 11 8.194 1.818 -10.317 1.00 0.00 C ATOM 160 CE3 TRP A 11 7.032 -0.253 -9.923 1.00 0.00 C ATOM 161 CZ2 TRP A 11 7.890 1.785 -11.672 1.00 0.00 C ATOM 162 CZ3 TRP A 11 6.731 -0.289 -11.266 1.00 0.00 C ATOM 163 CH2 TRP A 11 7.160 0.724 -12.127 1.00 0.00 C ATOM 0 H TRP A 11 5.774 1.373 -7.432 1.00 0.00 H new ATOM 0 HA TRP A 11 6.906 0.214 -5.099 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.034 0.271 -6.379 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.720 -0.614 -7.128 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.461 2.857 -7.487 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.325 3.587 -9.964 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.695 -1.039 -9.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.218 2.568 -12.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.154 -1.113 -11.660 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.909 0.667 -13.176 1.00 0.00 H new ATOM 174 N ASN A 12 8.277 1.880 -4.002 1.00 0.00 N ATOM 175 CA ASN A 12 8.807 2.868 -3.091 1.00 0.00 C ATOM 176 C ASN A 12 10.311 2.954 -3.188 1.00 0.00 C ATOM 177 O ASN A 12 10.977 1.968 -3.518 1.00 0.00 O ATOM 178 CB ASN A 12 8.405 2.512 -1.635 1.00 0.00 C ATOM 179 CG ASN A 12 8.838 1.103 -1.205 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.106 0.131 -1.403 1.00 0.00 O ATOM 181 ND2 ASN A 12 9.999 0.978 -0.613 1.00 0.00 N ATOM 0 H ASN A 12 8.433 0.919 -3.698 1.00 0.00 H new ATOM 0 HA ASN A 12 8.388 3.836 -3.366 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.847 3.242 -0.956 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.323 2.597 -1.535 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.317 0.060 -0.303 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.585 1.799 -0.462 1.00 0.00 H new ATOM 188 N GLY A 13 10.838 4.135 -2.941 1.00 0.00 N ATOM 189 CA GLY A 13 12.268 4.306 -2.839 1.00 0.00 C ATOM 190 C GLY A 13 12.683 3.961 -1.434 1.00 0.00 C ATOM 191 O GLY A 13 13.645 3.247 -1.207 1.00 0.00 O ATOM 0 H GLY A 13 10.296 4.989 -2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.780 3.663 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 13 12.546 5.333 -3.076 1.00 0.00 H new ATOM 195 N LYS A 14 11.936 4.482 -0.491 1.00 0.00 N ATOM 196 CA LYS A 14 12.061 4.147 0.889 1.00 0.00 C ATOM 197 C LYS A 14 10.655 3.861 1.383 1.00 0.00 C ATOM 198 O LYS A 14 9.707 4.549 0.988 1.00 0.00 O ATOM 199 CB LYS A 14 12.695 5.296 1.664 1.00 0.00 C ATOM 200 CG LYS A 14 12.947 5.011 3.140 1.00 0.00 C ATOM 201 CD LYS A 14 13.936 3.856 3.376 1.00 0.00 C ATOM 202 CE LYS A 14 15.343 4.173 2.880 1.00 0.00 C ATOM 203 NZ LYS A 14 16.285 3.058 3.137 1.00 0.00 N ATOM 0 H LYS A 14 11.206 5.170 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 14 12.708 3.282 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.643 5.555 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 14 12.049 6.170 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.332 5.913 3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.000 4.774 3.624 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.974 3.628 4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.570 2.962 2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.312 4.383 1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.706 5.076 3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.230 3.314 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.335 2.874 4.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.953 2.203 2.647 1.00 0.00 H new ATOM 217 N CYS A 15 10.496 2.850 2.168 1.00 0.00 N ATOM 218 CA CYS A 15 9.187 2.433 2.588 1.00 0.00 C ATOM 219 C CYS A 15 8.736 3.103 3.872 1.00 0.00 C ATOM 220 O CYS A 15 9.244 2.822 4.961 1.00 0.00 O ATOM 221 CB CYS A 15 9.127 0.924 2.744 1.00 0.00 C ATOM 222 SG CYS A 15 7.480 0.278 3.151 1.00 0.00 S ATOM 0 H CYS A 15 11.261 2.287 2.539 1.00 0.00 H new ATOM 0 HA CYS A 15 8.500 2.746 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.467 0.461 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.825 0.623 3.525 1.00 0.00 H new ATOM 227 N PHE A 16 7.809 4.002 3.740 1.00 0.00 N ATOM 228 CA PHE A 16 7.164 4.596 4.876 1.00 0.00 C ATOM 229 C PHE A 16 5.756 4.098 4.889 1.00 0.00 C ATOM 230 O PHE A 16 5.030 4.290 3.909 1.00 0.00 O ATOM 231 CB PHE A 16 7.185 6.124 4.815 1.00 0.00 C ATOM 232 CG PHE A 16 8.552 6.714 4.915 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.272 7.017 3.779 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.118 6.962 6.153 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.530 7.554 3.871 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.379 7.502 6.250 1.00 0.00 C ATOM 237 CZ PHE A 16 11.085 7.798 5.107 1.00 0.00 C ATOM 0 H PHE A 16 7.476 4.347 2.840 1.00 0.00 H new ATOM 0 HA PHE A 16 7.695 4.317 5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.728 6.447 3.880 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.569 6.519 5.623 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.841 6.829 2.807 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.565 6.729 7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.085 7.786 2.974 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.814 7.693 7.220 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.076 8.222 5.179 1.00 0.00 H new ATOM 247 N HIS A 17 5.374 3.429 5.956 1.00 0.00 N ATOM 248 CA HIS A 17 4.039 2.845 6.066 1.00 0.00 C ATOM 249 C HIS A 17 2.942 3.901 5.898 1.00 0.00 C ATOM 250 O HIS A 17 1.955 3.661 5.215 1.00 0.00 O ATOM 251 CB HIS A 17 3.858 2.038 7.379 1.00 0.00 C ATOM 252 CG HIS A 17 4.008 2.830 8.653 1.00 0.00 C ATOM 253 ND1 HIS A 17 2.960 3.434 9.311 1.00 0.00 N ATOM 254 CD2 HIS A 17 5.113 3.114 9.377 1.00 0.00 C ATOM 255 CE1 HIS A 17 3.443 4.059 10.382 1.00 0.00 C ATOM 256 NE2 HIS A 17 4.753 3.898 10.470 1.00 0.00 N ATOM 0 H HIS A 17 5.969 3.271 6.769 1.00 0.00 H new ATOM 0 HA HIS A 17 3.938 2.137 5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.869 1.581 7.370 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.585 1.226 7.389 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.115 2.785 9.145 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.846 4.622 11.084 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.372 4.271 11.190 1.00 0.00 H new ATOM 264 N LYS A 18 3.162 5.083 6.472 1.00 0.00 N ATOM 265 CA LYS A 18 2.217 6.181 6.372 1.00 0.00 C ATOM 266 C LYS A 18 2.083 6.641 4.927 1.00 0.00 C ATOM 267 O LYS A 18 0.978 6.792 4.418 1.00 0.00 O ATOM 268 CB LYS A 18 2.650 7.349 7.271 1.00 0.00 C ATOM 269 CG LYS A 18 1.746 8.571 7.198 1.00 0.00 C ATOM 270 CD LYS A 18 2.187 9.647 8.169 1.00 0.00 C ATOM 271 CE LYS A 18 1.393 10.934 7.983 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.065 10.752 8.164 1.00 0.00 N ATOM 0 H LYS A 18 3.997 5.300 7.015 1.00 0.00 H new ATOM 0 HA LYS A 18 1.243 5.828 6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.687 7.002 8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.663 7.645 6.998 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.753 8.970 6.184 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.719 8.279 7.419 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.064 9.288 9.191 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.249 9.851 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.750 11.679 8.693 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.582 11.329 6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.536 11.679 8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.438 10.156 7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.247 10.293 9.079 1.00 0.00 H new ATOM 286 N LYS A 19 3.208 6.824 4.261 1.00 0.00 N ATOM 287 CA LYS A 19 3.205 7.275 2.876 1.00 0.00 C ATOM 288 C LYS A 19 2.591 6.231 1.972 1.00 0.00 C ATOM 289 O LYS A 19 1.810 6.563 1.100 1.00 0.00 O ATOM 290 CB LYS A 19 4.606 7.645 2.410 1.00 0.00 C ATOM 291 CG LYS A 19 5.187 8.869 3.105 1.00 0.00 C ATOM 292 CD LYS A 19 4.446 10.145 2.708 1.00 0.00 C ATOM 293 CE LYS A 19 5.027 11.379 3.394 1.00 0.00 C ATOM 294 NZ LYS A 19 6.466 11.572 3.094 1.00 0.00 N ATOM 0 H LYS A 19 4.136 6.668 4.654 1.00 0.00 H new ATOM 0 HA LYS A 19 2.592 8.175 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.269 6.796 2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.584 7.826 1.335 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.131 8.736 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.242 8.966 2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.498 10.273 1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.392 10.048 2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.472 12.262 3.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.893 11.288 4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.766 12.511 3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.023 10.840 3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.619 11.500 2.068 1.00 0.00 H new ATOM 308 N CYS A 20 2.923 4.974 2.218 1.00 0.00 N ATOM 309 CA CYS A 20 2.364 3.852 1.476 1.00 0.00 C ATOM 310 C CYS A 20 0.840 3.863 1.619 1.00 0.00 C ATOM 311 O CYS A 20 0.099 3.779 0.626 1.00 0.00 O ATOM 312 CB CYS A 20 2.956 2.533 2.013 1.00 0.00 C ATOM 313 SG CYS A 20 2.335 1.018 1.216 1.00 0.00 S ATOM 0 H CYS A 20 3.590 4.701 2.940 1.00 0.00 H new ATOM 0 HA CYS A 20 2.617 3.938 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.039 2.567 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.752 2.471 3.082 1.00 0.00 H new ATOM 318 N ASN A 21 0.386 4.037 2.857 1.00 0.00 N ATOM 319 CA ASN A 21 -1.027 4.120 3.188 1.00 0.00 C ATOM 320 C ASN A 21 -1.711 5.238 2.428 1.00 0.00 C ATOM 321 O ASN A 21 -2.615 4.976 1.626 1.00 0.00 O ATOM 322 CB ASN A 21 -1.205 4.292 4.717 1.00 0.00 C ATOM 323 CG ASN A 21 -2.643 4.555 5.197 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.847 5.167 6.244 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.633 4.131 4.452 1.00 0.00 N ATOM 0 H ASN A 21 1.000 4.125 3.667 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.504 3.188 2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.836 3.393 5.210 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.575 5.118 5.047 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.597 4.306 4.736 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.440 3.625 3.587 1.00 0.00 H new ATOM 332 N HIS A 22 -1.266 6.453 2.655 1.00 0.00 N ATOM 333 CA HIS A 22 -1.868 7.629 2.042 1.00 0.00 C ATOM 334 C HIS A 22 -1.812 7.599 0.535 1.00 0.00 C ATOM 335 O HIS A 22 -2.845 7.717 -0.115 1.00 0.00 O ATOM 336 CB HIS A 22 -1.264 8.931 2.573 1.00 0.00 C ATOM 337 CG HIS A 22 -1.629 9.230 3.991 1.00 0.00 C ATOM 338 ND1 HIS A 22 -2.696 10.008 4.353 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.048 8.836 5.142 1.00 0.00 C ATOM 340 CE1 HIS A 22 -2.738 10.063 5.677 1.00 0.00 C ATOM 341 NE2 HIS A 22 -1.747 9.365 6.214 1.00 0.00 N ATOM 0 H HIS A 22 -0.478 6.660 3.268 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.919 7.600 2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.178 8.877 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.591 9.757 1.941 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.346 10.466 3.714 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.174 8.206 5.216 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.481 10.605 6.243 1.00 0.00 H new ATOM 349 N TRP A 23 -0.629 7.379 -0.013 1.00 0.00 N ATOM 350 CA TRP A 23 -0.427 7.411 -1.450 1.00 0.00 C ATOM 351 C TRP A 23 -1.268 6.354 -2.135 1.00 0.00 C ATOM 352 O TRP A 23 -1.961 6.643 -3.104 1.00 0.00 O ATOM 353 CB TRP A 23 1.053 7.203 -1.796 1.00 0.00 C ATOM 354 CG TRP A 23 1.401 7.432 -3.242 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.207 6.576 -4.293 1.00 0.00 C ATOM 356 CD2 TRP A 23 2.034 8.593 -3.787 1.00 0.00 C ATOM 357 NE1 TRP A 23 1.685 7.141 -5.451 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.190 8.377 -5.167 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.481 9.798 -3.241 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.771 9.317 -6.003 1.00 0.00 C ATOM 361 CZ3 TRP A 23 3.058 10.730 -4.075 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.198 10.484 -5.442 1.00 0.00 C ATOM 0 H TRP A 23 0.214 7.174 0.523 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.737 8.393 -1.808 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.653 7.874 -1.182 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.335 6.186 -1.526 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.747 5.602 -4.222 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.666 6.707 -6.374 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.376 9.996 -2.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.882 9.132 -7.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.408 11.666 -3.665 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.655 11.235 -6.069 1.00 0.00 H new ATOM 373 N CYS A 24 -1.258 5.140 -1.613 1.00 0.00 N ATOM 374 CA CYS A 24 -1.977 4.080 -2.274 1.00 0.00 C ATOM 375 C CYS A 24 -3.486 4.285 -2.138 1.00 0.00 C ATOM 376 O CYS A 24 -4.238 4.021 -3.075 1.00 0.00 O ATOM 377 CB CYS A 24 -1.577 2.697 -1.770 1.00 0.00 C ATOM 378 SG CYS A 24 -1.929 1.389 -2.993 1.00 0.00 S ATOM 0 H CYS A 24 -0.772 4.873 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.706 4.125 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.513 2.693 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.112 2.481 -0.845 1.00 0.00 H new ATOM 383 N MET A 25 -3.920 4.793 -0.985 1.00 0.00 N ATOM 384 CA MET A 25 -5.339 5.082 -0.735 1.00 0.00 C ATOM 385 C MET A 25 -5.826 6.175 -1.685 1.00 0.00 C ATOM 386 O MET A 25 -6.886 6.058 -2.301 1.00 0.00 O ATOM 387 CB MET A 25 -5.533 5.533 0.719 1.00 0.00 C ATOM 388 CG MET A 25 -6.951 5.958 1.074 1.00 0.00 C ATOM 389 SD MET A 25 -7.105 6.545 2.782 1.00 0.00 S ATOM 390 CE MET A 25 -5.953 7.930 2.795 1.00 0.00 C ATOM 0 H MET A 25 -3.307 5.016 -0.201 1.00 0.00 H new ATOM 0 HA MET A 25 -5.919 4.176 -0.908 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.237 4.718 1.380 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.859 6.366 0.919 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.269 6.748 0.394 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.626 5.116 0.922 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.379 8.752 3.370 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.013 7.617 3.250 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.769 8.260 1.772 1.00 0.00 H new ATOM 400 N GLU A 26 -5.020 7.198 -1.808 1.00 0.00 N ATOM 401 CA GLU A 26 -5.288 8.350 -2.639 1.00 0.00 C ATOM 402 C GLU A 26 -5.279 7.978 -4.127 1.00 0.00 C ATOM 403 O GLU A 26 -6.224 8.253 -4.864 1.00 0.00 O ATOM 404 CB GLU A 26 -4.198 9.399 -2.351 1.00 0.00 C ATOM 405 CG GLU A 26 -4.281 10.674 -3.156 1.00 0.00 C ATOM 406 CD GLU A 26 -5.553 11.419 -2.923 1.00 0.00 C ATOM 407 OE1 GLU A 26 -6.419 11.435 -3.816 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.709 12.015 -1.854 1.00 0.00 O ATOM 0 H GLU A 26 -4.128 7.257 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.278 8.744 -2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.240 9.657 -1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.225 8.942 -2.530 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.437 11.315 -2.902 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.193 10.436 -4.216 1.00 0.00 H new ATOM 415 N LYS A 27 -4.227 7.341 -4.547 1.00 0.00 N ATOM 416 CA LYS A 27 -4.016 7.055 -5.947 1.00 0.00 C ATOM 417 C LYS A 27 -4.727 5.807 -6.446 1.00 0.00 C ATOM 418 O LYS A 27 -5.552 5.887 -7.344 1.00 0.00 O ATOM 419 CB LYS A 27 -2.517 6.998 -6.241 1.00 0.00 C ATOM 420 CG LYS A 27 -1.818 8.331 -6.033 1.00 0.00 C ATOM 421 CD LYS A 27 -2.254 9.361 -7.070 1.00 0.00 C ATOM 422 CE LYS A 27 -1.735 10.746 -6.731 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.280 10.765 -6.502 1.00 0.00 N ATOM 0 H LYS A 27 -3.486 7.002 -3.933 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.471 7.874 -6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.055 6.248 -5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.367 6.672 -7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.037 8.705 -5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.739 8.190 -6.091 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.889 9.065 -8.054 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.342 9.383 -7.127 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.980 11.431 -7.543 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.244 11.113 -5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.057 11.749 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.067 10.317 -5.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.198 10.242 -7.263 1.00 0.00 H new ATOM 437 N GLU A 28 -4.460 4.681 -5.839 1.00 0.00 N ATOM 438 CA GLU A 28 -4.930 3.403 -6.381 1.00 0.00 C ATOM 439 C GLU A 28 -6.205 2.948 -5.693 1.00 0.00 C ATOM 440 O GLU A 28 -6.767 1.900 -6.032 1.00 0.00 O ATOM 441 CB GLU A 28 -3.844 2.352 -6.179 1.00 0.00 C ATOM 442 CG GLU A 28 -2.485 2.742 -6.742 1.00 0.00 C ATOM 443 CD GLU A 28 -2.473 2.887 -8.243 1.00 0.00 C ATOM 444 OE1 GLU A 28 -2.756 3.995 -8.770 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.118 1.910 -8.930 1.00 0.00 O ATOM 0 H GLU A 28 -3.924 4.607 -4.974 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.145 3.533 -7.442 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.739 2.154 -5.112 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.164 1.421 -6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.171 3.684 -6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.751 1.990 -6.452 1.00 0.00 H new ATOM 452 N ASP A 29 -6.650 3.757 -4.752 1.00 0.00 N ATOM 453 CA ASP A 29 -7.780 3.461 -3.879 1.00 0.00 C ATOM 454 C ASP A 29 -7.587 2.148 -3.143 1.00 0.00 C ATOM 455 O ASP A 29 -8.200 1.114 -3.438 1.00 0.00 O ATOM 456 CB ASP A 29 -9.168 3.561 -4.543 1.00 0.00 C ATOM 457 CG ASP A 29 -10.293 3.282 -3.547 1.00 0.00 C ATOM 458 OD1 ASP A 29 -10.538 4.136 -2.648 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.940 2.202 -3.634 1.00 0.00 O ATOM 0 H ASP A 29 -6.226 4.666 -4.564 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.783 4.267 -3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.297 4.556 -4.968 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.228 2.852 -5.368 1.00 0.00 H new ATOM 464 N ALA A 30 -6.634 2.164 -2.280 1.00 0.00 N ATOM 465 CA ALA A 30 -6.394 1.057 -1.418 1.00 0.00 C ATOM 466 C ALA A 30 -7.144 1.306 -0.155 1.00 0.00 C ATOM 467 O ALA A 30 -7.508 2.459 0.131 1.00 0.00 O ATOM 468 CB ALA A 30 -4.911 0.909 -1.127 1.00 0.00 C ATOM 0 H ALA A 30 -5.995 2.948 -2.150 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.726 0.133 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.753 0.056 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.371 0.750 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.543 1.815 -0.645 1.00 0.00 H new ATOM 474 N LYS A 31 -7.391 0.271 0.589 1.00 0.00 N ATOM 475 CA LYS A 31 -8.057 0.422 1.861 1.00 0.00 C ATOM 476 C LYS A 31 -7.053 1.019 2.814 1.00 0.00 C ATOM 477 O LYS A 31 -7.364 1.914 3.597 1.00 0.00 O ATOM 478 CB LYS A 31 -8.534 -0.921 2.398 1.00 0.00 C ATOM 479 CG LYS A 31 -9.402 -1.716 1.434 1.00 0.00 C ATOM 480 CD LYS A 31 -9.935 -2.975 2.091 1.00 0.00 C ATOM 481 CE LYS A 31 -11.016 -2.644 3.091 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.440 -3.817 3.863 1.00 0.00 N ATOM 0 H LYS A 31 -7.145 -0.688 0.344 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.935 1.059 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.664 -1.522 2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.096 -0.751 3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.234 -1.099 1.095 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.821 -1.981 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.331 -3.647 1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.122 -3.502 2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.653 -1.875 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.876 -2.226 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.183 -3.540 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.811 -4.542 3.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.627 -4.202 4.385 1.00 0.00 H new ATOM 496 N TYR A 32 -5.834 0.517 2.702 1.00 0.00 N ATOM 497 CA TYR A 32 -4.698 0.978 3.443 1.00 0.00 C ATOM 498 C TYR A 32 -3.448 0.396 2.789 1.00 0.00 C ATOM 499 O TYR A 32 -3.553 -0.494 1.933 1.00 0.00 O ATOM 500 CB TYR A 32 -4.786 0.578 4.947 1.00 0.00 C ATOM 501 CG TYR A 32 -4.788 -0.917 5.234 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.614 -1.572 5.561 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.961 -1.668 5.182 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.600 -2.915 5.824 1.00 0.00 C ATOM 505 CE2 TYR A 32 -5.951 -3.024 5.447 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.764 -3.638 5.767 1.00 0.00 C ATOM 507 OH TYR A 32 -4.741 -4.982 6.028 1.00 0.00 O ATOM 0 H TYR A 32 -5.613 -0.250 2.067 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.664 2.067 3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.945 1.029 5.474 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.694 1.011 5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.691 -1.013 5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.892 -1.182 4.931 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.672 -3.406 6.077 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.866 -3.595 5.403 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.657 -5.331 6.026 1.00 0.00 H new ATOM 517 N GLY A 33 -2.307 0.916 3.139 1.00 0.00 N ATOM 518 CA GLY A 33 -1.065 0.408 2.646 1.00 0.00 C ATOM 519 C GLY A 33 -0.101 0.313 3.785 1.00 0.00 C ATOM 520 O GLY A 33 -0.007 1.245 4.585 1.00 0.00 O ATOM 0 H GLY A 33 -2.214 1.707 3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.211 -0.572 2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.670 1.063 1.870 1.00 0.00 H new ATOM 524 N SER A 34 0.578 -0.775 3.897 1.00 0.00 N ATOM 525 CA SER A 34 1.491 -0.978 4.988 1.00 0.00 C ATOM 526 C SER A 34 2.855 -1.370 4.457 1.00 0.00 C ATOM 527 O SER A 34 3.028 -1.553 3.253 1.00 0.00 O ATOM 528 CB SER A 34 0.940 -2.032 5.952 1.00 0.00 C ATOM 529 OG SER A 34 -0.331 -1.634 6.470 1.00 0.00 O ATOM 0 H SER A 34 0.523 -1.554 3.240 1.00 0.00 H new ATOM 0 HA SER A 34 1.601 -0.046 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.844 -2.988 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.641 -2.182 6.773 1.00 0.00 H new ATOM 0 HG SER A 34 -1.043 -2.095 5.979 1.00 0.00 H new ATOM 535 N CYS A 35 3.814 -1.486 5.327 1.00 0.00 N ATOM 536 CA CYS A 35 5.131 -1.825 4.908 1.00 0.00 C ATOM 537 C CYS A 35 5.389 -3.258 5.269 1.00 0.00 C ATOM 538 O CYS A 35 4.994 -3.721 6.347 1.00 0.00 O ATOM 539 CB CYS A 35 6.159 -0.899 5.566 1.00 0.00 C ATOM 540 SG CYS A 35 7.792 -0.902 4.769 1.00 0.00 S ATOM 0 H CYS A 35 3.703 -1.350 6.332 1.00 0.00 H new ATOM 0 HA CYS A 35 5.223 -1.699 3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.768 0.119 5.562 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.277 -1.191 6.610 1.00 0.00 H new ATOM 545 N SER A 36 5.949 -3.980 4.362 1.00 0.00 N ATOM 546 CA SER A 36 6.313 -5.340 4.585 1.00 0.00 C ATOM 547 C SER A 36 7.596 -5.623 3.840 1.00 0.00 C ATOM 548 O SER A 36 7.674 -5.391 2.637 1.00 0.00 O ATOM 549 CB SER A 36 5.189 -6.264 4.126 1.00 0.00 C ATOM 550 OG SER A 36 3.991 -5.986 4.844 1.00 0.00 O ATOM 0 H SER A 36 6.172 -3.638 3.427 1.00 0.00 H new ATOM 0 HA SER A 36 6.472 -5.520 5.648 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.018 -6.135 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.479 -7.303 4.279 1.00 0.00 H new ATOM 0 HG SER A 36 3.279 -6.586 4.537 1.00 0.00 H new ATOM 556 N HIS A 37 8.621 -6.026 4.584 1.00 0.00 N ATOM 557 CA HIS A 37 9.958 -6.355 4.051 1.00 0.00 C ATOM 558 C HIS A 37 10.651 -5.125 3.476 1.00 0.00 C ATOM 559 O HIS A 37 11.658 -5.232 2.768 1.00 0.00 O ATOM 560 CB HIS A 37 9.896 -7.489 3.001 1.00 0.00 C ATOM 561 CG HIS A 37 9.389 -8.791 3.542 1.00 0.00 C ATOM 562 ND1 HIS A 37 8.394 -9.544 2.957 1.00 0.00 N ATOM 563 CD2 HIS A 37 9.783 -9.483 4.626 1.00 0.00 C ATOM 564 CE1 HIS A 37 8.217 -10.646 3.682 1.00 0.00 C ATOM 565 NE2 HIS A 37 9.040 -10.658 4.717 1.00 0.00 N ATOM 0 H HIS A 37 8.554 -6.138 5.596 1.00 0.00 H new ATOM 0 HA HIS A 37 10.552 -6.714 4.892 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.254 -7.174 2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.893 -7.642 2.587 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.554 -9.176 5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.501 -11.422 3.456 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.115 -11.379 5.434 1.00 0.00 H new ATOM 573 N GLY A 38 10.152 -3.958 3.832 1.00 0.00 N ATOM 574 CA GLY A 38 10.695 -2.739 3.306 1.00 0.00 C ATOM 575 C GLY A 38 10.034 -2.346 2.014 1.00 0.00 C ATOM 576 O GLY A 38 10.519 -1.476 1.300 1.00 0.00 O ATOM 0 H GLY A 38 9.375 -3.837 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.569 -1.940 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.766 -2.858 3.145 1.00 0.00 H new ATOM 580 N ASP A 39 8.939 -2.990 1.704 1.00 0.00 N ATOM 581 CA ASP A 39 8.189 -2.692 0.503 1.00 0.00 C ATOM 582 C ASP A 39 6.786 -2.260 0.863 1.00 0.00 C ATOM 583 O ASP A 39 6.216 -2.732 1.861 1.00 0.00 O ATOM 584 CB ASP A 39 8.111 -3.906 -0.446 1.00 0.00 C ATOM 585 CG ASP A 39 9.426 -4.307 -1.080 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.005 -5.352 -0.696 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.908 -3.603 -1.992 1.00 0.00 O ATOM 0 H ASP A 39 8.539 -3.736 2.274 1.00 0.00 H new ATOM 0 HA ASP A 39 8.713 -1.887 -0.013 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.718 -4.758 0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.396 -3.684 -1.238 1.00 0.00 H new ATOM 592 N CYS A 40 6.259 -1.356 0.082 1.00 0.00 N ATOM 593 CA CYS A 40 4.900 -0.865 0.222 1.00 0.00 C ATOM 594 C CYS A 40 3.928 -1.925 -0.263 1.00 0.00 C ATOM 595 O CYS A 40 4.064 -2.431 -1.379 1.00 0.00 O ATOM 596 CB CYS A 40 4.736 0.433 -0.603 1.00 0.00 C ATOM 597 SG CYS A 40 3.039 1.132 -0.682 1.00 0.00 S ATOM 0 H CYS A 40 6.768 -0.926 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 40 4.691 -0.647 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.400 1.190 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.074 0.238 -1.621 1.00 0.00 H new ATOM 602 N TYR A 41 3.010 -2.302 0.581 1.00 0.00 N ATOM 603 CA TYR A 41 1.998 -3.256 0.240 1.00 0.00 C ATOM 604 C TYR A 41 0.636 -2.656 0.398 1.00 0.00 C ATOM 605 O TYR A 41 0.230 -2.259 1.498 1.00 0.00 O ATOM 606 CB TYR A 41 2.116 -4.541 1.054 1.00 0.00 C ATOM 607 CG TYR A 41 3.160 -5.507 0.546 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.506 -5.328 0.812 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.782 -6.625 -0.184 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.439 -6.230 0.365 1.00 0.00 C ATOM 611 CE2 TYR A 41 3.715 -7.525 -0.637 1.00 0.00 C ATOM 612 CZ TYR A 41 5.042 -7.319 -0.358 1.00 0.00 C ATOM 613 OH TYR A 41 5.978 -8.217 -0.780 1.00 0.00 O ATOM 0 H TYR A 41 2.944 -1.950 1.536 1.00 0.00 H new ATOM 0 HA TYR A 41 2.148 -3.524 -0.806 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.350 -4.282 2.087 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.148 -5.042 1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.827 -4.467 1.379 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.737 -6.790 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.486 -6.079 0.585 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.406 -8.388 -1.208 1.00 0.00 H new ATOM 0 HH TYR A 41 5.539 -8.936 -1.280 1.00 0.00 H new ATOM 623 N CYS A 42 -0.033 -2.546 -0.693 1.00 0.00 N ATOM 624 CA CYS A 42 -1.362 -2.037 -0.744 1.00 0.00 C ATOM 625 C CYS A 42 -2.366 -3.137 -0.480 1.00 0.00 C ATOM 626 O CYS A 42 -2.319 -4.219 -1.101 1.00 0.00 O ATOM 627 CB CYS A 42 -1.632 -1.448 -2.108 1.00 0.00 C ATOM 628 SG CYS A 42 -0.578 -0.048 -2.578 1.00 0.00 S ATOM 0 H CYS A 42 0.338 -2.815 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.462 -1.269 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.515 -2.234 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.672 -1.125 -2.146 1.00 0.00 H new ATOM 633 N TYR A 43 -3.263 -2.872 0.426 1.00 0.00 N ATOM 634 CA TYR A 43 -4.298 -3.794 0.757 1.00 0.00 C ATOM 635 C TYR A 43 -5.610 -3.254 0.254 1.00 0.00 C ATOM 636 O TYR A 43 -6.047 -2.170 0.650 1.00 0.00 O ATOM 637 CB TYR A 43 -4.332 -4.063 2.262 1.00 0.00 C ATOM 638 CG TYR A 43 -3.073 -4.741 2.772 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.019 -6.114 2.929 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.938 -4.007 3.076 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.870 -6.735 3.369 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.790 -4.616 3.517 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.756 -5.978 3.660 1.00 0.00 C ATOM 644 OH TYR A 43 0.394 -6.583 4.101 1.00 0.00 O ATOM 0 H TYR A 43 -3.292 -2.002 0.957 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.105 -4.752 0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.470 -3.120 2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.194 -4.688 2.494 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.891 -6.709 2.703 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.957 -2.933 2.964 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.843 -7.808 3.485 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.083 -4.024 3.750 1.00 0.00 H new ATOM 0 HH TYR A 43 1.082 -5.903 4.258 1.00 0.00 H new ATOM 654 N TYR A 44 -6.200 -3.978 -0.644 1.00 0.00 N ATOM 655 CA TYR A 44 -7.433 -3.595 -1.275 1.00 0.00 C ATOM 656 C TYR A 44 -8.540 -4.506 -0.804 1.00 0.00 C ATOM 657 O TYR A 44 -8.293 -5.454 -0.041 1.00 0.00 O ATOM 658 CB TYR A 44 -7.311 -3.731 -2.804 1.00 0.00 C ATOM 659 CG TYR A 44 -6.198 -2.926 -3.426 1.00 0.00 C ATOM 660 CD1 TYR A 44 -4.978 -3.508 -3.718 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.368 -1.590 -3.724 1.00 0.00 C ATOM 662 CE1 TYR A 44 -3.959 -2.783 -4.286 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.358 -0.852 -4.291 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.151 -1.452 -4.571 1.00 0.00 C ATOM 665 OH TYR A 44 -3.131 -0.718 -5.124 1.00 0.00 O ATOM 0 H TYR A 44 -5.833 -4.873 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.653 -2.560 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.161 -4.782 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.255 -3.429 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.823 -4.553 -3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.313 -1.115 -3.507 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.013 -3.255 -4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.510 0.193 -4.516 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.784 -0.087 -4.459 1.00 0.00 H new ATOM 675 N HIS A 45 -9.745 -4.193 -1.187 1.00 0.00 N ATOM 676 CA HIS A 45 -10.856 -5.083 -0.967 1.00 0.00 C ATOM 677 C HIS A 45 -11.015 -6.043 -2.155 1.00 0.00 C ATOM 678 O HIS A 45 -11.247 -5.625 -3.279 1.00 0.00 O ATOM 679 CB HIS A 45 -12.178 -4.317 -0.638 1.00 0.00 C ATOM 680 CG HIS A 45 -12.570 -3.195 -1.582 1.00 0.00 C ATOM 681 ND1 HIS A 45 -12.616 -1.862 -1.217 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.979 -3.231 -2.873 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.041 -1.158 -2.266 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.275 -1.942 -3.298 1.00 0.00 N ATOM 0 H HIS A 45 -9.987 -3.321 -1.657 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.636 -5.680 -0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.993 -5.040 -0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.089 -3.902 0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.062 -4.122 -3.477 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.176 -0.086 -2.269 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.606 -1.660 -4.221 1.00 0.00 H new ATOM 692 N CYS A 46 -10.825 -7.302 -1.907 1.00 0.00 N ATOM 693 CA CYS A 46 -10.989 -8.317 -2.909 1.00 0.00 C ATOM 694 C CYS A 46 -11.982 -9.311 -2.381 1.00 0.00 C ATOM 695 O CYS A 46 -13.073 -9.463 -2.954 1.00 0.00 O ATOM 696 CB CYS A 46 -9.670 -9.028 -3.224 1.00 0.00 C ATOM 697 SG CYS A 46 -8.332 -7.976 -3.907 1.00 0.00 S ATOM 698 OXT CYS A 46 -11.713 -9.890 -1.307 1.00 0.00 O ATOM 0 H CYS A 46 -10.548 -7.661 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.334 -7.857 -3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.306 -9.497 -2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.873 -9.830 -3.934 1.00 0.00 H new