USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 500 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 89 ASN :FLIP amide:sc= -0.442 F(o=-5.9,f=-3.3) USER MOD Set 1.2: A 90 SER OG : rot -126:sc= -2.88 USER MOD Set 2.1: A 18 SER OG : rot -151:sc= 0.58 USER MOD Set 2.2: A 53 SER OG : rot 91:sc= 0.698 USER MOD Set 3.1: A 30 GLN : amide:sc= -0.0251 K(o=-0.054,f=-0.63) USER MOD Set 3.2: A 43 TYR OH : rot 180:sc= -0.0293 USER MOD Set 4.1: A 16 ASN : amide:sc= -5.46! C(o=-12!,f=-17!) USER MOD Set 4.2: A 19 SER OG : rot 61:sc= -1.15 USER MOD Set 4.3: A 20 THR OG1 : rot 43:sc= -1.88! USER MOD Set 4.4: A 34 GLN : amide:sc= -3.61! C(o=-12!,f=-12!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -7.06! C(o=-7.1!,f=-9.7!) USER MOD Single : A 11 TYR OH : rot 98:sc= -3.46! USER MOD Single : A 12 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.2) USER MOD Single : A 15 ASN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -118:sc= 0.398 (180deg=-2.3!) USER MOD Single : A 24 TYR OH : rot -121:sc= 0.123 USER MOD Single : A 25 THR OG1 : rot -34:sc= 0.345 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.194 K(o=-0.19,f=-1.3!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 51 ASN : amide:sc= -0.392 X(o=-0.39,f=0) USER MOD Single : A 55 THR OG1 : rot 87:sc= 0.533 USER MOD Single : A 57 ASN :FLIP amide:sc= -2.72! F(o=-4.1,f=-2.7!) USER MOD Single : A 59 SER OG : rot -44:sc= -0.208! USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN :FLIP amide:sc= -0.461 F(o=-1.4,f=-0.46) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN :FLIP amide:sc= -1.69 F(o=-2.7!,f=-1.7) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot -74:sc= 1.06 USER MOD Single : A 71 THR OG1 : rot -120:sc= -0.408 USER MOD Single : A 81 ASN : amide:sc= -1.3 X(o=-1.3,f=-1.7!) USER MOD Single : A 83 ASN : amide:sc= -5.03 K(o=-5,f=-7.4!) USER MOD Single : A 88 LYS NZ :NH3+ -168:sc= -4.68! (180deg=-5.12!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.877 6.664 -5.379 1.00 0.00 N ATOM 41 CA CYS A 4 -3.509 6.725 -4.063 1.00 0.00 C ATOM 42 C CYS A 4 -4.921 7.280 -4.149 1.00 0.00 C ATOM 43 O CYS A 4 -5.266 7.995 -5.087 1.00 0.00 O ATOM 44 CB CYS A 4 -2.694 7.588 -3.094 1.00 0.00 C ATOM 45 SG CYS A 4 -2.007 9.110 -3.823 1.00 0.00 S ATOM 0 HA CYS A 4 -3.550 5.702 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.328 7.860 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.874 6.989 -2.697 1.00 0.00 H new ATOM 50 N TRP A 5 -5.724 6.974 -3.136 1.00 0.00 N ATOM 51 CA TRP A 5 -7.087 7.477 -3.072 1.00 0.00 C ATOM 52 C TRP A 5 -7.063 8.979 -2.797 1.00 0.00 C ATOM 53 O TRP A 5 -8.072 9.669 -2.945 1.00 0.00 O ATOM 54 CB TRP A 5 -7.873 6.749 -1.979 1.00 0.00 C ATOM 55 CG TRP A 5 -7.180 6.742 -0.649 1.00 0.00 C ATOM 56 CD1 TRP A 5 -6.401 5.750 -0.135 1.00 0.00 C ATOM 57 CD2 TRP A 5 -7.210 7.776 0.337 1.00 0.00 C ATOM 58 NE1 TRP A 5 -5.940 6.104 1.112 1.00 0.00 N ATOM 59 CE2 TRP A 5 -6.426 7.346 1.423 1.00 0.00 C ATOM 60 CE3 TRP A 5 -7.824 9.023 0.403 1.00 0.00 C ATOM 61 CZ2 TRP A 5 -6.242 8.125 2.562 1.00 0.00 C ATOM 62 CZ3 TRP A 5 -7.643 9.798 1.533 1.00 0.00 C ATOM 63 CH2 TRP A 5 -6.858 9.345 2.600 1.00 0.00 C ATOM 0 H TRP A 5 -5.454 6.382 -2.351 1.00 0.00 H new ATOM 0 HA TRP A 5 -7.580 7.295 -4.027 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.849 7.221 -1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.050 5.720 -2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.177 4.819 -0.635 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.336 5.536 1.706 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.432 9.379 -0.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.635 7.778 3.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.114 10.768 1.594 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.737 9.972 3.471 1.00 0.00 H new ATOM 74 N ALA A 6 -5.889 9.473 -2.397 1.00 0.00 N ATOM 75 CA ALA A 6 -5.698 10.882 -2.097 1.00 0.00 C ATOM 76 C ALA A 6 -5.824 11.739 -3.351 1.00 0.00 C ATOM 77 O ALA A 6 -6.609 12.686 -3.391 1.00 0.00 O ATOM 78 CB ALA A 6 -4.335 11.089 -1.453 1.00 0.00 C ATOM 0 H ALA A 6 -5.051 8.905 -2.274 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.479 11.193 -1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.195 12.147 -1.229 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.277 10.512 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.555 10.757 -2.138 1.00 0.00 H new ATOM 84 N GLN A 7 -5.044 11.402 -4.378 1.00 0.00 N ATOM 85 CA GLN A 7 -5.074 12.148 -5.633 1.00 0.00 C ATOM 86 C GLN A 7 -6.486 12.178 -6.201 1.00 0.00 C ATOM 87 O GLN A 7 -6.922 13.188 -6.754 1.00 0.00 O ATOM 88 CB GLN A 7 -4.108 11.538 -6.645 1.00 0.00 C ATOM 89 CG GLN A 7 -4.157 10.023 -6.694 1.00 0.00 C ATOM 90 CD GLN A 7 -3.755 9.469 -8.047 1.00 0.00 C ATOM 91 OE1 GLN A 7 -4.594 9.289 -8.930 1.00 0.00 O ATOM 92 NE2 GLN A 7 -2.467 9.194 -8.216 1.00 0.00 N ATOM 0 H GLN A 7 -4.387 10.621 -4.365 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.759 13.172 -5.430 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.335 11.933 -7.635 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.093 11.853 -6.402 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.496 9.617 -5.928 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.166 9.688 -6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.806 9.359 -7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.138 8.818 -9.105 1.00 0.00 H new ATOM 101 N SER A 8 -7.206 11.073 -6.042 1.00 0.00 N ATOM 102 CA SER A 8 -8.577 10.989 -6.520 1.00 0.00 C ATOM 103 C SER A 8 -9.435 12.042 -5.825 1.00 0.00 C ATOM 104 O SER A 8 -10.486 12.438 -6.330 1.00 0.00 O ATOM 105 CB SER A 8 -9.148 9.593 -6.266 1.00 0.00 C ATOM 106 OG SER A 8 -10.110 9.248 -7.249 1.00 0.00 O ATOM 0 H SER A 8 -6.863 10.227 -5.587 1.00 0.00 H new ATOM 0 HA SER A 8 -8.585 11.175 -7.594 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.341 8.860 -6.270 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.605 9.558 -5.277 1.00 0.00 H new ATOM 0 HG SER A 8 -10.459 8.351 -7.065 1.00 0.00 H new ATOM 112 N GLN A 9 -8.969 12.497 -4.663 1.00 0.00 N ATOM 113 CA GLN A 9 -9.678 13.509 -3.895 1.00 0.00 C ATOM 114 C GLN A 9 -9.199 14.904 -4.276 1.00 0.00 C ATOM 115 O GLN A 9 -9.974 15.861 -4.262 1.00 0.00 O ATOM 116 CB GLN A 9 -9.479 13.278 -2.397 1.00 0.00 C ATOM 117 CG GLN A 9 -10.142 12.011 -1.886 1.00 0.00 C ATOM 118 CD GLN A 9 -9.642 11.607 -0.514 1.00 0.00 C ATOM 119 OE1 GLN A 9 -8.657 12.149 -0.018 1.00 0.00 O ATOM 120 NE2 GLN A 9 -10.321 10.647 0.104 1.00 0.00 N ATOM 0 H GLN A 9 -8.100 12.177 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.741 13.430 -4.125 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.411 13.231 -2.183 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.877 14.133 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.221 12.160 -1.846 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.958 11.199 -2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.133 10.226 -0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.030 10.331 1.029 1.00 0.00 H new ATOM 129 N GLY A 10 -7.920 15.014 -4.627 1.00 0.00 N ATOM 130 CA GLY A 10 -7.379 16.301 -5.015 1.00 0.00 C ATOM 131 C GLY A 10 -5.939 16.511 -4.583 1.00 0.00 C ATOM 132 O GLY A 10 -5.236 17.342 -5.158 1.00 0.00 O ATOM 0 H GLY A 10 -7.255 14.241 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.442 16.401 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.997 17.090 -4.586 1.00 0.00 H new ATOM 136 N TYR A 11 -5.491 15.774 -3.568 1.00 0.00 N ATOM 137 CA TYR A 11 -4.118 15.927 -3.086 1.00 0.00 C ATOM 138 C TYR A 11 -3.308 14.633 -3.227 1.00 0.00 C ATOM 139 O TYR A 11 -3.844 13.590 -3.593 1.00 0.00 O ATOM 140 CB TYR A 11 -4.112 16.456 -1.648 1.00 0.00 C ATOM 141 CG TYR A 11 -4.335 15.420 -0.576 1.00 0.00 C ATOM 142 CD1 TYR A 11 -3.835 15.624 0.700 1.00 0.00 C ATOM 143 CD2 TYR A 11 -5.047 14.257 -0.825 1.00 0.00 C ATOM 144 CE1 TYR A 11 -4.037 14.700 1.702 1.00 0.00 C ATOM 145 CE2 TYR A 11 -5.253 13.325 0.170 1.00 0.00 C ATOM 146 CZ TYR A 11 -4.747 13.550 1.430 1.00 0.00 C ATOM 147 OH TYR A 11 -4.961 12.624 2.423 1.00 0.00 O ATOM 0 H TYR A 11 -6.046 15.077 -3.071 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.622 16.664 -3.718 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.156 16.945 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.884 17.220 -1.557 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.277 16.524 0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.446 14.078 -1.813 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.642 14.875 2.692 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.809 12.423 -0.038 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.855 12.753 2.803 1.00 0.00 H new ATOM 157 N ASN A 12 -2.001 14.726 -2.971 1.00 0.00 N ATOM 158 CA ASN A 12 -1.096 13.578 -3.114 1.00 0.00 C ATOM 159 C ASN A 12 -1.155 12.630 -1.919 1.00 0.00 C ATOM 160 O ASN A 12 -1.891 12.858 -0.960 1.00 0.00 O ATOM 161 CB ASN A 12 0.353 14.050 -3.307 1.00 0.00 C ATOM 162 CG ASN A 12 0.458 15.459 -3.863 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.025 15.732 -4.983 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.036 16.364 -3.077 1.00 0.00 N ATOM 0 H ASN A 12 -1.543 15.584 -2.663 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.433 13.032 -3.995 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.873 14.005 -2.350 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.865 13.362 -3.980 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.134 17.328 -3.396 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.381 16.094 -2.156 1.00 0.00 H new ATOM 171 N CYS A 13 -0.353 11.563 -1.993 1.00 0.00 N ATOM 172 CA CYS A 13 -0.285 10.569 -0.927 1.00 0.00 C ATOM 173 C CYS A 13 0.839 10.916 0.044 1.00 0.00 C ATOM 174 O CYS A 13 1.616 11.840 -0.197 1.00 0.00 O ATOM 175 CB CYS A 13 -0.068 9.153 -1.490 1.00 0.00 C ATOM 176 SG CYS A 13 -0.046 9.033 -3.313 1.00 0.00 S ATOM 0 H CYS A 13 0.259 11.369 -2.785 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.239 10.582 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.876 8.768 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.856 8.504 -1.109 1.00 0.00 H new ATOM 181 N CYS A 14 0.916 10.179 1.146 1.00 0.00 N ATOM 182 CA CYS A 14 1.942 10.423 2.154 1.00 0.00 C ATOM 183 C CYS A 14 3.094 9.432 2.026 1.00 0.00 C ATOM 184 O CYS A 14 2.901 8.220 2.123 1.00 0.00 O ATOM 185 CB CYS A 14 1.329 10.347 3.556 1.00 0.00 C ATOM 186 SG CYS A 14 1.710 11.769 4.634 1.00 0.00 S ATOM 0 H CYS A 14 0.283 9.410 1.364 1.00 0.00 H new ATOM 0 HA CYS A 14 2.344 11.423 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.247 10.261 3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.679 9.436 4.042 1.00 0.00 H new ATOM 191 N ASN A 15 4.295 9.962 1.816 1.00 0.00 N ATOM 192 CA ASN A 15 5.487 9.133 1.681 1.00 0.00 C ATOM 193 C ASN A 15 5.686 8.270 2.924 1.00 0.00 C ATOM 194 O ASN A 15 6.113 8.757 3.968 1.00 0.00 O ATOM 195 CB ASN A 15 6.716 10.017 1.447 1.00 0.00 C ATOM 196 CG ASN A 15 8.014 9.230 1.454 1.00 0.00 C ATOM 197 OD1 ASN A 15 8.440 8.703 0.426 1.00 0.00 O ATOM 198 ND2 ASN A 15 8.647 9.147 2.618 1.00 0.00 N ATOM 0 H ASN A 15 4.468 10.964 1.736 1.00 0.00 H new ATOM 0 HA ASN A 15 5.356 8.473 0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.612 10.530 0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.758 10.786 2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.524 8.630 2.686 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.257 9.600 3.444 1.00 0.00 H new ATOM 205 N ASN A 16 5.369 6.984 2.798 1.00 0.00 N ATOM 206 CA ASN A 16 5.502 6.035 3.901 1.00 0.00 C ATOM 207 C ASN A 16 4.305 6.141 4.858 1.00 0.00 C ATOM 208 O ASN A 16 4.366 6.799 5.896 1.00 0.00 O ATOM 209 CB ASN A 16 6.857 6.225 4.623 1.00 0.00 C ATOM 210 CG ASN A 16 6.744 6.655 6.075 1.00 0.00 C ATOM 211 OD1 ASN A 16 6.563 5.825 6.965 1.00 0.00 O ATOM 212 ND2 ASN A 16 6.851 7.956 6.317 1.00 0.00 N ATOM 0 H ASN A 16 5.015 6.572 1.935 1.00 0.00 H new ATOM 0 HA ASN A 16 5.495 5.022 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.413 5.288 4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.441 6.969 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.783 8.304 7.273 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.001 8.607 5.547 1.00 0.00 H new ATOM 219 N PRO A 17 3.189 5.486 4.502 1.00 0.00 N ATOM 220 CA PRO A 17 1.968 5.492 5.314 1.00 0.00 C ATOM 221 C PRO A 17 2.137 4.712 6.612 1.00 0.00 C ATOM 222 O PRO A 17 1.418 4.937 7.585 1.00 0.00 O ATOM 223 CB PRO A 17 0.936 4.812 4.416 1.00 0.00 C ATOM 224 CG PRO A 17 1.736 3.961 3.496 1.00 0.00 C ATOM 225 CD PRO A 17 3.032 4.684 3.276 1.00 0.00 C ATOM 0 HA PRO A 17 1.687 6.500 5.618 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.236 4.214 5.000 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.347 5.545 3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.909 2.976 3.929 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.211 3.807 2.553 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.861 3.990 3.141 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.995 5.313 2.387 1.00 0.00 H new ATOM 233 N SER A 18 3.095 3.790 6.615 1.00 0.00 N ATOM 234 CA SER A 18 3.367 2.966 7.787 1.00 0.00 C ATOM 235 C SER A 18 3.813 3.813 8.979 1.00 0.00 C ATOM 236 O SER A 18 3.865 3.323 10.107 1.00 0.00 O ATOM 237 CB SER A 18 4.441 1.927 7.462 1.00 0.00 C ATOM 238 OG SER A 18 4.393 1.553 6.097 1.00 0.00 O ATOM 0 H SER A 18 3.698 3.595 5.816 1.00 0.00 H new ATOM 0 HA SER A 18 2.440 2.461 8.059 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.425 2.332 7.697 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.301 1.046 8.089 1.00 0.00 H new ATOM 0 HG SER A 18 4.710 0.631 5.999 1.00 0.00 H new ATOM 244 N SER A 19 4.138 5.079 8.730 1.00 0.00 N ATOM 245 CA SER A 19 4.578 5.972 9.794 1.00 0.00 C ATOM 246 C SER A 19 3.736 7.243 9.823 1.00 0.00 C ATOM 247 O SER A 19 3.667 7.928 10.843 1.00 0.00 O ATOM 248 CB SER A 19 6.057 6.322 9.617 1.00 0.00 C ATOM 249 OG SER A 19 6.220 7.456 8.783 1.00 0.00 O ATOM 0 H SER A 19 4.105 5.507 7.805 1.00 0.00 H new ATOM 0 HA SER A 19 4.449 5.455 10.745 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.506 6.516 10.591 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.585 5.472 9.186 1.00 0.00 H new ATOM 0 HG SER A 19 5.780 8.230 9.193 1.00 0.00 H new ATOM 255 N THR A 20 3.099 7.556 8.695 1.00 0.00 N ATOM 256 CA THR A 20 2.268 8.735 8.583 1.00 0.00 C ATOM 257 C THR A 20 1.364 8.916 9.798 1.00 0.00 C ATOM 258 O THR A 20 0.384 8.192 9.967 1.00 0.00 O ATOM 259 CB THR A 20 1.416 8.644 7.321 1.00 0.00 C ATOM 260 OG1 THR A 20 2.231 8.428 6.180 1.00 0.00 O ATOM 261 CG2 THR A 20 0.618 9.889 7.087 1.00 0.00 C ATOM 0 H THR A 20 3.149 6.998 7.843 1.00 0.00 H new ATOM 0 HA THR A 20 2.928 9.600 8.530 1.00 0.00 H new ATOM 0 HB THR A 20 0.736 7.806 7.472 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.920 7.764 6.391 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.028 9.777 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.048 10.059 7.933 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.292 10.739 6.980 1.00 0.00 H new ATOM 269 N LYS A 21 1.688 9.900 10.632 1.00 0.00 N ATOM 270 CA LYS A 21 0.886 10.178 11.813 1.00 0.00 C ATOM 271 C LYS A 21 -0.513 10.601 11.392 1.00 0.00 C ATOM 272 O LYS A 21 -0.706 11.685 10.840 1.00 0.00 O ATOM 273 CB LYS A 21 1.531 11.271 12.665 1.00 0.00 C ATOM 274 CG LYS A 21 0.887 11.423 14.033 1.00 0.00 C ATOM 275 CD LYS A 21 -0.132 12.551 14.047 1.00 0.00 C ATOM 276 CE LYS A 21 -0.479 12.970 15.468 1.00 0.00 C ATOM 277 NZ LYS A 21 -0.872 14.403 15.544 1.00 0.00 N ATOM 0 H LYS A 21 2.495 10.513 10.511 1.00 0.00 H new ATOM 0 HA LYS A 21 0.825 9.271 12.414 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.590 11.046 12.792 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.469 12.221 12.134 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.401 10.489 14.313 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.657 11.618 14.779 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.263 13.407 13.500 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.037 12.232 13.529 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.294 12.350 15.840 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.378 12.794 16.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.202 14.915 16.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.860 14.817 14.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.830 14.480 15.942 1.00 0.00 H new ATOM 291 N VAL A 22 -1.484 9.737 11.645 1.00 0.00 N ATOM 292 CA VAL A 22 -2.850 10.002 11.287 1.00 0.00 C ATOM 293 C VAL A 22 -3.556 10.738 12.405 1.00 0.00 C ATOM 294 O VAL A 22 -4.069 10.132 13.347 1.00 0.00 O ATOM 295 CB VAL A 22 -3.587 8.685 10.976 1.00 0.00 C ATOM 296 CG1 VAL A 22 -5.099 8.850 11.069 1.00 0.00 C ATOM 297 CG2 VAL A 22 -3.184 8.173 9.608 1.00 0.00 C ATOM 0 H VAL A 22 -1.338 8.838 12.103 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.857 10.629 10.395 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.296 7.951 11.727 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.583 7.900 10.843 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.369 9.164 12.077 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.427 9.604 10.353 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.711 7.242 9.398 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.442 8.914 8.852 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.109 7.994 9.589 1.00 0.00 H new ATOM 307 N GLU A 23 -3.615 12.044 12.265 1.00 0.00 N ATOM 308 CA GLU A 23 -4.298 12.877 13.232 1.00 0.00 C ATOM 309 C GLU A 23 -5.735 13.058 12.776 1.00 0.00 C ATOM 310 O GLU A 23 -6.565 13.616 13.493 1.00 0.00 O ATOM 311 CB GLU A 23 -3.612 14.246 13.373 1.00 0.00 C ATOM 312 CG GLU A 23 -2.511 14.506 12.352 1.00 0.00 C ATOM 313 CD GLU A 23 -1.890 15.882 12.501 1.00 0.00 C ATOM 314 OE1 GLU A 23 -0.748 15.966 12.998 1.00 0.00 O ATOM 315 OE2 GLU A 23 -2.546 16.874 12.119 1.00 0.00 O ATOM 0 H GLU A 23 -3.196 12.555 11.487 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.266 12.394 14.208 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.366 15.028 13.283 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.188 14.325 14.374 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.735 13.748 12.459 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.921 14.403 11.347 1.00 0.00 H new ATOM 322 N TYR A 24 -6.016 12.578 11.564 1.00 0.00 N ATOM 323 CA TYR A 24 -7.359 12.691 11.001 1.00 0.00 C ATOM 324 C TYR A 24 -7.803 11.405 10.310 1.00 0.00 C ATOM 325 O TYR A 24 -6.982 10.636 9.814 1.00 0.00 O ATOM 326 CB TYR A 24 -7.424 13.861 10.019 1.00 0.00 C ATOM 327 CG TYR A 24 -8.829 14.194 9.567 1.00 0.00 C ATOM 328 CD1 TYR A 24 -9.523 15.257 10.129 1.00 0.00 C ATOM 329 CD2 TYR A 24 -9.460 13.445 8.580 1.00 0.00 C ATOM 330 CE1 TYR A 24 -10.807 15.565 9.720 1.00 0.00 C ATOM 331 CE2 TYR A 24 -10.744 13.747 8.167 1.00 0.00 C ATOM 332 CZ TYR A 24 -11.413 14.808 8.740 1.00 0.00 C ATOM 333 OH TYR A 24 -12.691 15.113 8.331 1.00 0.00 O ATOM 0 H TYR A 24 -5.339 12.112 10.960 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.043 12.872 11.830 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.983 14.742 10.486 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.816 13.626 9.145 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.053 15.852 10.897 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.938 12.614 8.129 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.334 16.396 10.166 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.221 13.155 7.400 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.274 14.338 8.473 1.00 0.00 H new ATOM 343 N THR A 25 -9.115 11.198 10.259 1.00 0.00 N ATOM 344 CA THR A 25 -9.686 10.027 9.606 1.00 0.00 C ATOM 345 C THR A 25 -11.184 10.211 9.390 1.00 0.00 C ATOM 346 O THR A 25 -11.873 10.802 10.223 1.00 0.00 O ATOM 347 CB THR A 25 -9.436 8.762 10.426 1.00 0.00 C ATOM 348 OG1 THR A 25 -8.076 8.670 10.811 1.00 0.00 O ATOM 349 CG2 THR A 25 -9.789 7.497 9.676 1.00 0.00 C ATOM 0 H THR A 25 -9.805 11.830 10.665 1.00 0.00 H new ATOM 0 HA THR A 25 -9.196 9.916 8.639 1.00 0.00 H new ATOM 0 HB THR A 25 -10.083 8.846 11.299 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.510 9.052 10.108 1.00 0.00 H new ATOM 0 HG21 THR A 25 -9.591 6.632 10.308 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.845 7.516 9.408 1.00 0.00 H new ATOM 0 HG23 THR A 25 -9.186 7.431 8.770 1.00 0.00 H new ATOM 357 N ASP A 26 -11.682 9.703 8.269 1.00 0.00 N ATOM 358 CA ASP A 26 -13.098 9.815 7.944 1.00 0.00 C ATOM 359 C ASP A 26 -13.498 8.768 6.905 1.00 0.00 C ATOM 360 O ASP A 26 -12.891 7.700 6.827 1.00 0.00 O ATOM 361 CB ASP A 26 -13.408 11.227 7.438 1.00 0.00 C ATOM 362 CG ASP A 26 -14.760 11.727 7.910 1.00 0.00 C ATOM 363 OD1 ASP A 26 -14.796 12.744 8.636 1.00 0.00 O ATOM 364 OD2 ASP A 26 -15.781 11.103 7.556 1.00 0.00 O ATOM 0 H ASP A 26 -11.126 9.210 7.570 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.680 9.632 8.847 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.631 11.911 7.780 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -13.382 11.233 6.348 1.00 0.00 H new ATOM 369 N ALA A 27 -14.521 9.073 6.109 1.00 0.00 N ATOM 370 CA ALA A 27 -14.988 8.148 5.083 1.00 0.00 C ATOM 371 C ALA A 27 -14.155 8.254 3.808 1.00 0.00 C ATOM 372 O ALA A 27 -14.419 7.559 2.826 1.00 0.00 O ATOM 373 CB ALA A 27 -16.457 8.400 4.776 1.00 0.00 C ATOM 0 H ALA A 27 -15.039 9.950 6.156 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.872 7.136 5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -16.793 7.703 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.048 8.256 5.681 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.584 9.422 4.419 1.00 0.00 H new ATOM 379 N SER A 28 -13.143 9.115 3.829 1.00 0.00 N ATOM 380 CA SER A 28 -12.270 9.296 2.675 1.00 0.00 C ATOM 381 C SER A 28 -10.919 8.626 2.911 1.00 0.00 C ATOM 382 O SER A 28 -10.020 8.712 2.075 1.00 0.00 O ATOM 383 CB SER A 28 -12.072 10.788 2.386 1.00 0.00 C ATOM 384 OG SER A 28 -12.941 11.583 3.175 1.00 0.00 O ATOM 0 H SER A 28 -12.907 9.698 4.632 1.00 0.00 H new ATOM 0 HA SER A 28 -12.744 8.828 1.812 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.037 11.066 2.587 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.255 10.984 1.329 1.00 0.00 H new ATOM 0 HG SER A 28 -12.793 12.530 2.972 1.00 0.00 H new ATOM 390 N GLY A 29 -10.781 7.960 4.055 1.00 0.00 N ATOM 391 CA GLY A 29 -9.537 7.293 4.384 1.00 0.00 C ATOM 392 C GLY A 29 -8.831 7.965 5.543 1.00 0.00 C ATOM 393 O GLY A 29 -9.436 8.762 6.260 1.00 0.00 O ATOM 0 H GLY A 29 -11.512 7.872 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.738 6.251 4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.883 7.291 3.512 1.00 0.00 H new ATOM 397 N GLN A 30 -7.553 7.654 5.735 1.00 0.00 N ATOM 398 CA GLN A 30 -6.793 8.249 6.819 1.00 0.00 C ATOM 399 C GLN A 30 -5.950 9.416 6.314 1.00 0.00 C ATOM 400 O GLN A 30 -5.448 9.390 5.190 1.00 0.00 O ATOM 401 CB GLN A 30 -5.900 7.193 7.469 1.00 0.00 C ATOM 402 CG GLN A 30 -6.665 6.185 8.307 1.00 0.00 C ATOM 403 CD GLN A 30 -5.752 5.209 9.022 1.00 0.00 C ATOM 404 OE1 GLN A 30 -5.530 5.317 10.229 1.00 0.00 O ATOM 405 NE2 GLN A 30 -5.214 4.248 8.280 1.00 0.00 N ATOM 0 H GLN A 30 -7.028 6.998 5.157 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.492 8.632 7.563 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.351 6.664 6.690 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.162 7.690 8.098 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.271 6.715 9.042 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.352 5.632 7.666 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.425 4.195 7.283 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.590 3.563 8.707 1.00 0.00 H new ATOM 414 N TRP A 31 -5.795 10.435 7.151 1.00 0.00 N ATOM 415 CA TRP A 31 -5.005 11.605 6.790 1.00 0.00 C ATOM 416 C TRP A 31 -3.999 11.928 7.890 1.00 0.00 C ATOM 417 O TRP A 31 -4.330 11.894 9.075 1.00 0.00 O ATOM 418 CB TRP A 31 -5.910 12.814 6.545 1.00 0.00 C ATOM 419 CG TRP A 31 -7.030 12.549 5.588 1.00 0.00 C ATOM 420 CD1 TRP A 31 -8.032 11.633 5.729 1.00 0.00 C ATOM 421 CD2 TRP A 31 -7.265 13.214 4.342 1.00 0.00 C ATOM 422 NE1 TRP A 31 -8.876 11.686 4.645 1.00 0.00 N ATOM 423 CE2 TRP A 31 -8.424 12.649 3.778 1.00 0.00 C ATOM 424 CE3 TRP A 31 -6.605 14.232 3.650 1.00 0.00 C ATOM 425 CZ2 TRP A 31 -8.935 13.071 2.550 1.00 0.00 C ATOM 426 CZ3 TRP A 31 -7.112 14.647 2.432 1.00 0.00 C ATOM 427 CH2 TRP A 31 -8.265 14.069 1.893 1.00 0.00 C ATOM 0 H TRP A 31 -6.206 10.474 8.084 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.466 11.379 5.870 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.328 13.141 7.497 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.305 13.637 6.163 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.145 10.964 6.569 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -9.703 11.105 4.508 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.715 14.687 4.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -9.827 12.627 2.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.608 15.432 1.887 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -8.635 14.416 0.940 1.00 0.00 H new ATOM 438 N GLY A 32 -2.770 12.238 7.493 1.00 0.00 N ATOM 439 CA GLY A 32 -1.740 12.558 8.462 1.00 0.00 C ATOM 440 C GLY A 32 -0.822 13.666 7.989 1.00 0.00 C ATOM 441 O GLY A 32 -0.856 14.054 6.821 1.00 0.00 O ATOM 0 H GLY A 32 -2.469 12.273 6.519 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.208 12.855 9.401 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.150 11.665 8.668 1.00 0.00 H new ATOM 445 N VAL A 33 0.002 14.175 8.898 1.00 0.00 N ATOM 446 CA VAL A 33 0.935 15.244 8.566 1.00 0.00 C ATOM 447 C VAL A 33 2.370 14.736 8.551 1.00 0.00 C ATOM 448 O VAL A 33 3.000 14.591 9.598 1.00 0.00 O ATOM 449 CB VAL A 33 0.838 16.419 9.564 1.00 0.00 C ATOM 450 CG1 VAL A 33 1.835 17.515 9.203 1.00 0.00 C ATOM 451 CG2 VAL A 33 -0.578 16.974 9.606 1.00 0.00 C ATOM 0 H VAL A 33 0.043 13.865 9.869 1.00 0.00 H new ATOM 0 HA VAL A 33 0.659 15.597 7.572 1.00 0.00 H new ATOM 0 HB VAL A 33 1.087 16.044 10.557 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.751 18.333 9.918 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.847 17.110 9.232 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.621 17.886 8.200 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.624 17.801 10.315 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.859 17.330 8.615 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.267 16.189 9.918 1.00 0.00 H new ATOM 461 N GLN A 34 2.889 14.485 7.356 1.00 0.00 N ATOM 462 CA GLN A 34 4.259 14.017 7.208 1.00 0.00 C ATOM 463 C GLN A 34 5.070 15.018 6.401 1.00 0.00 C ATOM 464 O GLN A 34 4.692 15.381 5.286 1.00 0.00 O ATOM 465 CB GLN A 34 4.296 12.647 6.533 1.00 0.00 C ATOM 466 CG GLN A 34 5.486 11.804 6.960 1.00 0.00 C ATOM 467 CD GLN A 34 5.144 10.333 7.081 1.00 0.00 C ATOM 468 OE1 GLN A 34 5.146 9.770 8.176 1.00 0.00 O ATOM 469 NE2 GLN A 34 4.848 9.703 5.952 1.00 0.00 N ATOM 0 H GLN A 34 2.383 14.598 6.478 1.00 0.00 H new ATOM 0 HA GLN A 34 4.697 13.922 8.202 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.376 12.110 6.764 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.323 12.782 5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 34 6.292 11.928 6.237 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.859 12.167 7.918 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.859 10.210 5.067 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.609 8.711 5.969 1.00 0.00 H new ATOM 478 N ASN A 35 6.177 15.474 6.972 1.00 0.00 N ATOM 479 CA ASN A 35 7.029 16.445 6.305 1.00 0.00 C ATOM 480 C ASN A 35 6.282 17.758 6.111 1.00 0.00 C ATOM 481 O ASN A 35 6.413 18.416 5.079 1.00 0.00 O ATOM 482 CB ASN A 35 7.501 15.902 4.954 1.00 0.00 C ATOM 483 CG ASN A 35 8.850 15.217 5.043 1.00 0.00 C ATOM 484 OD1 ASN A 35 9.710 15.612 5.828 1.00 0.00 O ATOM 485 ND2 ASN A 35 9.038 14.181 4.234 1.00 0.00 N ATOM 0 H ASN A 35 6.504 15.187 7.894 1.00 0.00 H new ATOM 0 HA ASN A 35 7.902 16.627 6.932 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.763 15.196 4.572 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.560 16.721 4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.925 13.678 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.295 13.889 3.599 1.00 0.00 H new ATOM 492 N GLY A 36 5.490 18.128 7.112 1.00 0.00 N ATOM 493 CA GLY A 36 4.722 19.356 7.034 1.00 0.00 C ATOM 494 C GLY A 36 3.752 19.342 5.871 1.00 0.00 C ATOM 495 O GLY A 36 3.403 20.390 5.329 1.00 0.00 O ATOM 0 H GLY A 36 5.367 17.599 7.975 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.172 19.500 7.964 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.401 20.203 6.931 1.00 0.00 H new ATOM 499 N GLN A 37 3.322 18.145 5.486 1.00 0.00 N ATOM 500 CA GLN A 37 2.392 17.986 4.376 1.00 0.00 C ATOM 501 C GLN A 37 1.202 17.121 4.777 1.00 0.00 C ATOM 502 O GLN A 37 1.363 16.097 5.442 1.00 0.00 O ATOM 503 CB GLN A 37 3.106 17.354 3.177 1.00 0.00 C ATOM 504 CG GLN A 37 4.204 18.226 2.590 1.00 0.00 C ATOM 505 CD GLN A 37 5.188 17.434 1.752 1.00 0.00 C ATOM 506 OE1 GLN A 37 6.401 17.532 1.940 1.00 0.00 O ATOM 507 NE2 GLN A 37 4.670 16.644 0.819 1.00 0.00 N ATOM 0 H GLN A 37 3.604 17.270 5.928 1.00 0.00 H new ATOM 0 HA GLN A 37 2.024 18.974 4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.536 16.400 3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.372 17.138 2.401 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.755 19.007 1.976 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.739 18.725 3.398 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.659 16.593 0.698 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.284 16.088 0.224 1.00 0.00 H new ATOM 516 N TRP A 38 0.012 17.526 4.350 1.00 0.00 N ATOM 517 CA TRP A 38 -1.199 16.788 4.637 1.00 0.00 C ATOM 518 C TRP A 38 -1.418 15.762 3.538 1.00 0.00 C ATOM 519 O TRP A 38 -1.826 16.110 2.433 1.00 0.00 O ATOM 520 CB TRP A 38 -2.370 17.763 4.713 1.00 0.00 C ATOM 521 CG TRP A 38 -3.607 17.202 5.336 1.00 0.00 C ATOM 522 CD1 TRP A 38 -4.870 17.322 4.848 1.00 0.00 C ATOM 523 CD2 TRP A 38 -3.711 16.457 6.555 1.00 0.00 C ATOM 524 NE1 TRP A 38 -5.762 16.699 5.687 1.00 0.00 N ATOM 525 CE2 TRP A 38 -5.074 16.160 6.742 1.00 0.00 C ATOM 526 CE3 TRP A 38 -2.789 16.011 7.506 1.00 0.00 C ATOM 527 CZ2 TRP A 38 -5.535 15.440 7.841 1.00 0.00 C ATOM 528 CZ3 TRP A 38 -3.251 15.294 8.596 1.00 0.00 C ATOM 529 CH2 TRP A 38 -4.612 15.016 8.754 1.00 0.00 C ATOM 0 H TRP A 38 -0.134 18.371 3.798 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.117 16.269 5.592 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.059 18.640 5.280 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.609 18.103 3.705 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.134 17.833 3.934 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.771 16.646 5.547 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.736 16.222 7.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.586 15.224 7.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.548 14.943 9.337 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -4.940 14.454 9.616 1.00 0.00 H new ATOM 540 N CYS A 39 -1.106 14.508 3.830 1.00 0.00 N ATOM 541 CA CYS A 39 -1.238 13.447 2.840 1.00 0.00 C ATOM 542 C CYS A 39 -1.964 12.233 3.406 1.00 0.00 C ATOM 543 O CYS A 39 -1.769 11.861 4.564 1.00 0.00 O ATOM 544 CB CYS A 39 0.139 13.022 2.323 1.00 0.00 C ATOM 545 SG CYS A 39 1.534 13.406 3.437 1.00 0.00 S ATOM 0 H CYS A 39 -0.761 14.200 4.739 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.831 13.847 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.126 11.948 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.316 13.508 1.363 1.00 0.00 H new ATOM 550 N GLY A 40 -2.797 11.619 2.575 1.00 0.00 N ATOM 551 CA GLY A 40 -3.538 10.447 2.995 1.00 0.00 C ATOM 552 C GLY A 40 -2.646 9.240 3.187 1.00 0.00 C ATOM 553 O GLY A 40 -1.524 9.200 2.683 1.00 0.00 O ATOM 0 H GLY A 40 -2.972 11.914 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.057 10.664 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.301 10.217 2.252 1.00 0.00 H new ATOM 557 N ILE A 41 -3.144 8.256 3.923 1.00 0.00 N ATOM 558 CA ILE A 41 -2.384 7.042 4.191 1.00 0.00 C ATOM 559 C ILE A 41 -2.650 5.979 3.125 1.00 0.00 C ATOM 560 O ILE A 41 -3.651 5.264 3.185 1.00 0.00 O ATOM 561 CB ILE A 41 -2.733 6.459 5.575 1.00 0.00 C ATOM 562 CG1 ILE A 41 -3.122 7.562 6.558 1.00 0.00 C ATOM 563 CG2 ILE A 41 -1.582 5.645 6.120 1.00 0.00 C ATOM 564 CD1 ILE A 41 -2.041 8.593 6.796 1.00 0.00 C ATOM 0 H ILE A 41 -4.072 8.274 4.346 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.329 7.317 4.172 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.593 5.801 5.450 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.013 8.067 6.186 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.389 7.106 7.511 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.851 5.244 7.097 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.362 4.823 5.438 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.702 6.280 6.218 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.399 9.339 7.506 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.155 8.104 7.200 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.789 9.080 5.854 1.00 0.00 H new ATOM 576 N ASP A 42 -1.746 5.878 2.152 1.00 0.00 N ATOM 577 CA ASP A 42 -1.883 4.899 1.074 1.00 0.00 C ATOM 578 C ASP A 42 -0.691 3.945 1.056 1.00 0.00 C ATOM 579 O ASP A 42 0.410 4.322 0.653 1.00 0.00 O ATOM 580 CB ASP A 42 -2.000 5.608 -0.276 1.00 0.00 C ATOM 581 CG ASP A 42 -3.439 5.891 -0.660 1.00 0.00 C ATOM 582 OD1 ASP A 42 -3.949 6.970 -0.295 1.00 0.00 O ATOM 583 OD2 ASP A 42 -4.053 5.034 -1.330 1.00 0.00 O ATOM 0 H ASP A 42 -0.912 6.461 2.088 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.790 4.321 1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.446 6.546 -0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.536 4.993 -1.047 1.00 0.00 H new ATOM 588 N TYR A 43 -0.916 2.710 1.501 1.00 0.00 N ATOM 589 CA TYR A 43 0.144 1.703 1.548 1.00 0.00 C ATOM 590 C TYR A 43 0.305 0.977 0.213 1.00 0.00 C ATOM 591 O TYR A 43 1.032 -0.012 0.127 1.00 0.00 O ATOM 592 CB TYR A 43 -0.130 0.679 2.658 1.00 0.00 C ATOM 593 CG TYR A 43 -0.915 1.228 3.832 1.00 0.00 C ATOM 594 CD1 TYR A 43 -2.304 1.217 3.831 1.00 0.00 C ATOM 595 CD2 TYR A 43 -0.264 1.756 4.940 1.00 0.00 C ATOM 596 CE1 TYR A 43 -3.022 1.717 4.901 1.00 0.00 C ATOM 597 CE2 TYR A 43 -0.975 2.258 6.013 1.00 0.00 C ATOM 598 CZ TYR A 43 -2.353 2.236 5.989 1.00 0.00 C ATOM 599 OH TYR A 43 -3.065 2.734 7.056 1.00 0.00 O ATOM 0 H TYR A 43 -1.823 2.382 1.834 1.00 0.00 H new ATOM 0 HA TYR A 43 1.073 2.232 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.676 -0.163 2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 43 0.822 0.291 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.831 0.811 2.980 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.816 1.774 4.963 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -4.102 1.701 4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.454 2.666 6.866 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.444 3.061 7.740 1.00 0.00 H new ATOM 703 N ASN A 51 11.368 -1.177 -1.787 1.00 0.00 N ATOM 704 CA ASN A 51 11.134 -1.599 -0.405 1.00 0.00 C ATOM 705 C ASN A 51 10.817 -0.402 0.487 1.00 0.00 C ATOM 706 O ASN A 51 11.507 -0.147 1.475 1.00 0.00 O ATOM 707 CB ASN A 51 12.347 -2.358 0.140 1.00 0.00 C ATOM 708 CG ASN A 51 11.950 -3.543 1.000 1.00 0.00 C ATOM 709 OD1 ASN A 51 12.514 -4.629 0.878 1.00 0.00 O ATOM 710 ND2 ASN A 51 10.973 -3.337 1.876 1.00 0.00 N ATOM 0 HA ASN A 51 10.272 -2.267 -0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 51 12.959 -2.706 -0.693 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.964 -1.678 0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.663 -4.097 2.482 1.00 0.00 H new ATOM 0 HD22 ASN A 51 10.533 -2.419 1.943 1.00 0.00 H new ATOM 717 N GLU A 52 9.765 0.329 0.131 1.00 0.00 N ATOM 718 CA GLU A 52 9.351 1.498 0.895 1.00 0.00 C ATOM 719 C GLU A 52 8.350 1.119 1.984 1.00 0.00 C ATOM 720 O GLU A 52 8.260 1.785 3.016 1.00 0.00 O ATOM 721 CB GLU A 52 8.738 2.548 -0.032 1.00 0.00 C ATOM 722 CG GLU A 52 9.754 3.526 -0.600 1.00 0.00 C ATOM 723 CD GLU A 52 10.269 4.500 0.441 1.00 0.00 C ATOM 724 OE1 GLU A 52 9.575 4.702 1.460 1.00 0.00 O ATOM 725 OE2 GLU A 52 11.366 5.062 0.237 1.00 0.00 O ATOM 0 H GLU A 52 9.184 0.131 -0.683 1.00 0.00 H new ATOM 0 HA GLU A 52 10.237 1.915 1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.233 2.043 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.977 3.104 0.516 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.593 2.970 -1.019 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.299 4.082 -1.419 1.00 0.00 H new ATOM 732 N SER A 53 7.592 0.050 1.749 1.00 0.00 N ATOM 733 CA SER A 53 6.597 -0.405 2.715 1.00 0.00 C ATOM 734 C SER A 53 6.278 -1.886 2.532 1.00 0.00 C ATOM 735 O SER A 53 6.618 -2.484 1.512 1.00 0.00 O ATOM 736 CB SER A 53 5.316 0.423 2.584 1.00 0.00 C ATOM 737 OG SER A 53 4.635 0.509 3.823 1.00 0.00 O ATOM 0 H SER A 53 7.648 -0.515 0.901 1.00 0.00 H new ATOM 0 HA SER A 53 7.016 -0.269 3.712 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.561 1.424 2.230 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.663 -0.028 1.837 1.00 0.00 H new ATOM 0 HG SER A 53 4.943 1.301 4.311 1.00 0.00 H new ATOM 743 N CYS A 54 5.620 -2.469 3.531 1.00 0.00 N ATOM 744 CA CYS A 54 5.249 -3.878 3.487 1.00 0.00 C ATOM 745 C CYS A 54 3.771 -4.052 3.842 1.00 0.00 C ATOM 746 O CYS A 54 3.137 -3.133 4.357 1.00 0.00 O ATOM 747 CB CYS A 54 6.161 -4.691 4.426 1.00 0.00 C ATOM 748 SG CYS A 54 5.327 -5.543 5.811 1.00 0.00 S ATOM 0 H CYS A 54 5.333 -1.985 4.382 1.00 0.00 H new ATOM 0 HA CYS A 54 5.388 -4.256 2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.689 -5.437 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.915 -4.020 4.839 1.00 0.00 H new ATOM 753 N THR A 55 3.228 -5.232 3.559 1.00 0.00 N ATOM 754 CA THR A 55 1.828 -5.518 3.845 1.00 0.00 C ATOM 755 C THR A 55 1.673 -6.111 5.237 1.00 0.00 C ATOM 756 O THR A 55 2.638 -6.590 5.831 1.00 0.00 O ATOM 757 CB THR A 55 1.258 -6.479 2.797 1.00 0.00 C ATOM 758 OG1 THR A 55 1.224 -5.865 1.520 1.00 0.00 O ATOM 759 CG2 THR A 55 -0.145 -6.959 3.112 1.00 0.00 C ATOM 0 H THR A 55 3.737 -6.005 3.132 1.00 0.00 H new ATOM 0 HA THR A 55 1.272 -4.581 3.805 1.00 0.00 H new ATOM 0 HB THR A 55 1.926 -7.340 2.807 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.083 -6.002 1.068 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.483 -7.635 2.327 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.144 -7.484 4.067 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.818 -6.104 3.168 1.00 0.00 H new ATOM 767 N GLY A 56 0.451 -6.082 5.751 1.00 0.00 N ATOM 768 CA GLY A 56 0.195 -6.625 7.066 1.00 0.00 C ATOM 769 C GLY A 56 0.632 -5.692 8.173 1.00 0.00 C ATOM 770 O GLY A 56 0.687 -6.087 9.334 1.00 0.00 O ATOM 0 H GLY A 56 -0.365 -5.692 5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -0.870 -6.832 7.169 1.00 0.00 H new ATOM 0 HA3 GLY A 56 0.716 -7.577 7.170 1.00 0.00 H new ATOM 774 N ASN A 57 0.939 -4.448 7.818 1.00 0.00 N ATOM 775 CA ASN A 57 1.370 -3.465 8.807 1.00 0.00 C ATOM 776 C ASN A 57 0.181 -2.885 9.574 1.00 0.00 C ATOM 777 O ASN A 57 0.348 -1.992 10.404 1.00 0.00 O ATOM 778 CB ASN A 57 2.166 -2.332 8.145 1.00 0.00 C ATOM 779 CG ASN A 57 1.600 -1.883 6.804 1.00 0.00 C ATOM 780 OD1 ASN A 57 0.285 -1.990 6.628 1.00 0.00 O flip ATOM 781 ND2 ASN A 57 2.343 -1.436 5.932 1.00 0.00 N flip ATOM 0 H ASN A 57 0.898 -4.098 6.861 1.00 0.00 H new ATOM 0 HA ASN A 57 2.016 -3.983 9.515 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.194 -1.477 8.821 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.196 -2.660 8.002 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.346 -1.369 6.102 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.956 -1.133 5.038 1.00 0.00 H new ATOM 788 N GLY A 58 -1.017 -3.395 9.295 1.00 0.00 N ATOM 789 CA GLY A 58 -2.202 -2.908 9.973 1.00 0.00 C ATOM 790 C GLY A 58 -2.606 -3.774 11.152 1.00 0.00 C ATOM 791 O GLY A 58 -3.572 -3.462 11.851 1.00 0.00 O ATOM 0 H GLY A 58 -1.185 -4.135 8.613 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.023 -1.890 10.321 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.028 -2.862 9.263 1.00 0.00 H new ATOM 795 N SER A 59 -1.876 -4.865 11.380 1.00 0.00 N ATOM 796 CA SER A 59 -2.186 -5.763 12.488 1.00 0.00 C ATOM 797 C SER A 59 -0.986 -6.633 12.858 1.00 0.00 C ATOM 798 O SER A 59 -0.434 -6.513 13.952 1.00 0.00 O ATOM 799 CB SER A 59 -3.379 -6.650 12.129 1.00 0.00 C ATOM 800 OG SER A 59 -4.302 -5.956 11.307 1.00 0.00 O ATOM 0 H SER A 59 -1.073 -5.146 10.817 1.00 0.00 H new ATOM 0 HA SER A 59 -2.437 -5.148 13.353 1.00 0.00 H new ATOM 0 HB2 SER A 59 -3.029 -7.544 11.613 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.877 -6.982 13.040 1.00 0.00 H new ATOM 0 HG SER A 59 -4.436 -5.051 11.658 1.00 0.00 H new ATOM 806 N TYR A 60 -0.595 -7.516 11.945 1.00 0.00 N ATOM 807 CA TYR A 60 0.535 -8.416 12.180 1.00 0.00 C ATOM 808 C TYR A 60 1.843 -7.789 11.698 1.00 0.00 C ATOM 809 O TYR A 60 1.861 -6.646 11.245 1.00 0.00 O ATOM 810 CB TYR A 60 0.310 -9.767 11.483 1.00 0.00 C ATOM 811 CG TYR A 60 -1.098 -9.980 10.967 1.00 0.00 C ATOM 812 CD1 TYR A 60 -1.449 -9.589 9.682 1.00 0.00 C ATOM 813 CD2 TYR A 60 -2.070 -10.573 11.763 1.00 0.00 C ATOM 814 CE1 TYR A 60 -2.730 -9.781 9.203 1.00 0.00 C ATOM 815 CE2 TYR A 60 -3.355 -10.768 11.291 1.00 0.00 C ATOM 816 CZ TYR A 60 -3.679 -10.370 10.011 1.00 0.00 C ATOM 817 OH TYR A 60 -4.957 -10.562 9.537 1.00 0.00 O ATOM 0 H TYR A 60 -1.042 -7.630 11.035 1.00 0.00 H new ATOM 0 HA TYR A 60 0.608 -8.585 13.254 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.006 -9.851 10.648 1.00 0.00 H new ATOM 0 HB3 TYR A 60 0.552 -10.567 12.182 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.708 -9.127 9.046 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.818 -10.886 12.765 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.987 -9.471 8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.101 -11.229 11.921 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.502 -10.990 10.230 1.00 0.00 H new ATOM 827 N PRO A 61 2.967 -8.523 11.800 1.00 0.00 N ATOM 828 CA PRO A 61 4.272 -8.028 11.379 1.00 0.00 C ATOM 829 C PRO A 61 4.582 -8.347 9.918 1.00 0.00 C ATOM 830 O PRO A 61 3.840 -9.073 9.258 1.00 0.00 O ATOM 831 CB PRO A 61 5.214 -8.793 12.301 1.00 0.00 C ATOM 832 CG PRO A 61 4.552 -10.118 12.497 1.00 0.00 C ATOM 833 CD PRO A 61 3.063 -9.889 12.350 1.00 0.00 C ATOM 0 HA PRO A 61 4.349 -6.943 11.444 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.202 -8.905 11.854 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.350 -8.273 13.249 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.907 -10.840 11.761 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.785 -10.525 13.481 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.610 -10.622 11.682 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.550 -9.971 13.308 1.00 0.00 H new ATOM 841 N CYS A 62 5.690 -7.800 9.428 1.00 0.00 N ATOM 842 CA CYS A 62 6.124 -8.018 8.053 1.00 0.00 C ATOM 843 C CYS A 62 6.644 -9.443 7.876 1.00 0.00 C ATOM 844 O CYS A 62 6.981 -10.112 8.853 1.00 0.00 O ATOM 845 CB CYS A 62 7.221 -7.016 7.693 1.00 0.00 C ATOM 846 SG CYS A 62 6.619 -5.325 7.363 1.00 0.00 S ATOM 0 H CYS A 62 6.309 -7.197 9.969 1.00 0.00 H new ATOM 0 HA CYS A 62 5.271 -7.874 7.390 1.00 0.00 H new ATOM 0 HB2 CYS A 62 7.944 -6.979 8.508 1.00 0.00 H new ATOM 0 HB3 CYS A 62 7.752 -7.378 6.813 1.00 0.00 H new ATOM 851 N CYS A 63 6.712 -9.907 6.631 1.00 0.00 N ATOM 852 CA CYS A 63 7.197 -11.253 6.348 1.00 0.00 C ATOM 853 C CYS A 63 8.666 -11.223 5.945 1.00 0.00 C ATOM 854 O CYS A 63 9.530 -11.677 6.695 1.00 0.00 O ATOM 855 CB CYS A 63 6.355 -11.893 5.237 1.00 0.00 C ATOM 856 SG CYS A 63 5.298 -13.291 5.760 1.00 0.00 S ATOM 0 H CYS A 63 6.439 -9.373 5.806 1.00 0.00 H new ATOM 0 HA CYS A 63 7.103 -11.852 7.254 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.720 -11.124 4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 63 7.025 -12.241 4.451 1.00 0.00 H new ATOM 861 N ASN A 64 8.925 -10.690 4.750 1.00 0.00 N ATOM 862 CA ASN A 64 10.279 -10.580 4.187 1.00 0.00 C ATOM 863 C ASN A 64 10.451 -11.538 3.013 1.00 0.00 C ATOM 864 O ASN A 64 11.418 -11.444 2.258 1.00 0.00 O ATOM 865 CB ASN A 64 11.366 -10.847 5.236 1.00 0.00 C ATOM 866 CG ASN A 64 12.750 -10.479 4.742 1.00 0.00 C ATOM 867 OD1 ASN A 64 13.359 -11.372 3.970 1.00 0.00 O flip ATOM 868 ND2 ASN A 64 13.267 -9.405 5.049 1.00 0.00 N flip ATOM 0 H ASN A 64 8.198 -10.319 4.138 1.00 0.00 H new ATOM 0 HA ASN A 64 10.395 -9.553 3.840 1.00 0.00 H new ATOM 0 HB2 ASN A 64 11.143 -10.279 6.139 1.00 0.00 H new ATOM 0 HB3 ASN A 64 11.350 -11.902 5.511 1.00 0.00 H new ATOM 0 HD21 ASN A 64 12.763 -8.748 5.645 1.00 0.00 H new ATOM 0 HD22 ASN A 64 14.199 -9.172 4.708 1.00 0.00 H new ATOM 875 N THR A 65 9.502 -12.456 2.865 1.00 0.00 N ATOM 876 CA THR A 65 9.538 -13.430 1.787 1.00 0.00 C ATOM 877 C THR A 65 8.652 -12.984 0.631 1.00 0.00 C ATOM 878 O THR A 65 7.625 -12.337 0.840 1.00 0.00 O ATOM 879 CB THR A 65 9.074 -14.790 2.305 1.00 0.00 C ATOM 880 OG1 THR A 65 9.256 -15.793 1.321 1.00 0.00 O ATOM 881 CG2 THR A 65 7.616 -14.804 2.717 1.00 0.00 C ATOM 0 H THR A 65 8.695 -12.544 3.483 1.00 0.00 H new ATOM 0 HA THR A 65 10.563 -13.512 1.425 1.00 0.00 H new ATOM 0 HB THR A 65 9.686 -14.990 3.185 1.00 0.00 H new ATOM 0 HG1 THR A 65 8.954 -16.656 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 65 7.349 -15.798 3.075 1.00 0.00 H new ATOM 0 HG22 THR A 65 7.456 -14.076 3.512 1.00 0.00 H new ATOM 0 HG23 THR A 65 6.993 -14.548 1.860 1.00 0.00 H new ATOM 889 N CYS A 66 9.043 -13.339 -0.586 1.00 0.00 N ATOM 890 CA CYS A 66 8.266 -12.979 -1.764 1.00 0.00 C ATOM 891 C CYS A 66 7.338 -14.123 -2.164 1.00 0.00 C ATOM 892 O CYS A 66 6.985 -14.272 -3.334 1.00 0.00 O ATOM 893 CB CYS A 66 9.188 -12.613 -2.926 1.00 0.00 C ATOM 894 SG CYS A 66 10.550 -11.492 -2.471 1.00 0.00 S ATOM 0 H CYS A 66 9.889 -13.873 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 66 7.658 -12.109 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 66 9.609 -13.528 -3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 66 8.595 -12.146 -3.713 1.00 0.00 H new ATOM 899 N GLN A 67 6.947 -14.923 -1.178 1.00 0.00 N ATOM 900 CA GLN A 67 6.057 -16.053 -1.406 1.00 0.00 C ATOM 901 C GLN A 67 4.685 -15.760 -0.805 1.00 0.00 C ATOM 902 O GLN A 67 4.436 -16.031 0.367 1.00 0.00 O ATOM 903 CB GLN A 67 6.672 -17.327 -0.801 1.00 0.00 C ATOM 904 CG GLN A 67 5.664 -18.381 -0.353 1.00 0.00 C ATOM 905 CD GLN A 67 5.640 -18.562 1.155 1.00 0.00 C ATOM 906 OE1 GLN A 67 5.784 -17.462 1.889 1.00 0.00 O flip ATOM 907 NE2 GLN A 67 5.493 -19.676 1.654 1.00 0.00 N flip ATOM 0 H GLN A 67 7.236 -14.807 -0.207 1.00 0.00 H new ATOM 0 HA GLN A 67 5.930 -16.212 -2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.340 -17.775 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.285 -17.045 0.055 1.00 0.00 H new ATOM 0 HG2 GLN A 67 4.670 -18.097 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.905 -19.333 -0.826 1.00 0.00 H new ATOM 0 HE21 GLN A 67 5.386 -20.494 1.054 1.00 0.00 H new ATOM 0 HE22 GLN A 67 5.478 -19.783 2.668 1.00 0.00 H new ATOM 916 N ALA A 68 3.800 -15.202 -1.619 1.00 0.00 N ATOM 917 CA ALA A 68 2.459 -14.867 -1.174 1.00 0.00 C ATOM 918 C ALA A 68 1.529 -16.058 -1.320 1.00 0.00 C ATOM 919 O ALA A 68 0.957 -16.297 -2.384 1.00 0.00 O ATOM 920 CB ALA A 68 1.927 -13.672 -1.941 1.00 0.00 C ATOM 0 H ALA A 68 3.990 -14.972 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 68 2.505 -14.603 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 68 0.921 -13.435 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 68 2.579 -12.814 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 68 1.898 -13.906 -3.005 1.00 0.00 H new ATOM 926 N THR A 69 1.394 -16.802 -0.239 1.00 0.00 N ATOM 927 CA THR A 69 0.545 -17.984 -0.218 1.00 0.00 C ATOM 928 C THR A 69 -0.933 -17.608 -0.257 1.00 0.00 C ATOM 929 O THR A 69 -1.773 -18.424 -0.636 1.00 0.00 O ATOM 930 CB THR A 69 0.842 -18.833 1.024 1.00 0.00 C ATOM 931 OG1 THR A 69 -0.301 -19.573 1.422 1.00 0.00 O ATOM 932 CG2 THR A 69 1.297 -18.013 2.210 1.00 0.00 C ATOM 0 H THR A 69 1.865 -16.609 0.645 1.00 0.00 H new ATOM 0 HA THR A 69 0.767 -18.569 -1.110 1.00 0.00 H new ATOM 0 HB THR A 69 1.652 -19.499 0.728 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.085 -20.107 2.215 1.00 0.00 H new ATOM 0 HG21 THR A 69 1.491 -18.673 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 69 2.210 -17.476 1.952 1.00 0.00 H new ATOM 0 HG23 THR A 69 0.519 -17.298 2.478 1.00 0.00 H new ATOM 940 N TYR A 70 -1.256 -16.378 0.138 1.00 0.00 N ATOM 941 CA TYR A 70 -2.644 -15.938 0.139 1.00 0.00 C ATOM 942 C TYR A 70 -2.749 -14.420 0.035 1.00 0.00 C ATOM 943 O TYR A 70 -1.980 -13.692 0.656 1.00 0.00 O ATOM 944 CB TYR A 70 -3.352 -16.452 1.402 1.00 0.00 C ATOM 945 CG TYR A 70 -3.411 -15.461 2.549 1.00 0.00 C ATOM 946 CD1 TYR A 70 -4.242 -14.350 2.493 1.00 0.00 C ATOM 947 CD2 TYR A 70 -2.640 -15.646 3.690 1.00 0.00 C ATOM 948 CE1 TYR A 70 -4.303 -13.451 3.538 1.00 0.00 C ATOM 949 CE2 TYR A 70 -2.695 -14.750 4.741 1.00 0.00 C ATOM 950 CZ TYR A 70 -3.528 -13.654 4.659 1.00 0.00 C ATOM 951 OH TYR A 70 -3.585 -12.760 5.704 1.00 0.00 O ATOM 0 H TYR A 70 -0.584 -15.679 0.457 1.00 0.00 H new ATOM 0 HA TYR A 70 -3.138 -16.356 -0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -4.369 -16.741 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -2.843 -17.353 1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -4.851 -14.187 1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -1.987 -16.504 3.757 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -4.955 -12.592 3.478 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -2.089 -14.907 5.621 1.00 0.00 H new ATOM 0 HH TYR A 70 -3.109 -11.939 5.459 1.00 0.00 H new ATOM 961 N THR A 71 -3.719 -13.954 -0.742 1.00 0.00 N ATOM 962 CA THR A 71 -3.944 -12.525 -0.919 1.00 0.00 C ATOM 963 C THR A 71 -5.361 -12.157 -0.505 1.00 0.00 C ATOM 964 O THR A 71 -6.319 -12.848 -0.852 1.00 0.00 O ATOM 965 CB THR A 71 -3.694 -12.113 -2.371 1.00 0.00 C ATOM 966 OG1 THR A 71 -2.335 -12.310 -2.721 1.00 0.00 O ATOM 967 CG2 THR A 71 -4.034 -10.663 -2.648 1.00 0.00 C ATOM 0 H THR A 71 -4.365 -14.548 -1.262 1.00 0.00 H new ATOM 0 HA THR A 71 -3.241 -11.987 -0.283 1.00 0.00 H new ATOM 0 HB THR A 71 -4.351 -12.745 -2.969 1.00 0.00 H new ATOM 0 HG1 THR A 71 -1.941 -11.456 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 71 -3.834 -10.436 -3.695 1.00 0.00 H new ATOM 0 HG22 THR A 71 -5.089 -10.489 -2.434 1.00 0.00 H new ATOM 0 HG23 THR A 71 -3.424 -10.019 -2.014 1.00 0.00 H new ATOM 975 N ASP A 72 -5.487 -11.069 0.241 1.00 0.00 N ATOM 976 CA ASP A 72 -6.788 -10.612 0.705 1.00 0.00 C ATOM 977 C ASP A 72 -7.080 -9.200 0.209 1.00 0.00 C ATOM 978 O ASP A 72 -6.398 -8.689 -0.680 1.00 0.00 O ATOM 979 CB ASP A 72 -6.853 -10.659 2.234 1.00 0.00 C ATOM 980 CG ASP A 72 -8.009 -11.499 2.739 1.00 0.00 C ATOM 981 OD1 ASP A 72 -8.768 -11.007 3.600 1.00 0.00 O ATOM 982 OD2 ASP A 72 -8.158 -12.648 2.271 1.00 0.00 O ATOM 0 H ASP A 72 -4.704 -10.487 0.538 1.00 0.00 H new ATOM 0 HA ASP A 72 -7.547 -11.280 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -5.918 -11.063 2.622 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -6.948 -9.645 2.622 1.00 0.00 H new ATOM 987 N GLY A 73 -8.099 -8.578 0.788 1.00 0.00 N ATOM 988 CA GLY A 73 -8.472 -7.233 0.395 1.00 0.00 C ATOM 989 C GLY A 73 -7.450 -6.184 0.800 1.00 0.00 C ATOM 990 O GLY A 73 -7.631 -5.002 0.512 1.00 0.00 O ATOM 0 H GLY A 73 -8.676 -8.983 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -8.606 -7.202 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.434 -6.985 0.843 1.00 0.00 H new ATOM 994 N ASP A 74 -6.372 -6.604 1.465 1.00 0.00 N ATOM 995 CA ASP A 74 -5.339 -5.668 1.891 1.00 0.00 C ATOM 996 C ASP A 74 -4.009 -5.970 1.205 1.00 0.00 C ATOM 997 O ASP A 74 -2.969 -5.430 1.584 1.00 0.00 O ATOM 998 CB ASP A 74 -5.172 -5.718 3.410 1.00 0.00 C ATOM 999 CG ASP A 74 -5.870 -4.568 4.108 1.00 0.00 C ATOM 1000 OD1 ASP A 74 -5.733 -3.418 3.638 1.00 0.00 O ATOM 1001 OD2 ASP A 74 -6.556 -4.816 5.122 1.00 0.00 O ATOM 0 H ASP A 74 -6.196 -7.577 1.717 1.00 0.00 H new ATOM 0 HA ASP A 74 -5.651 -4.665 1.601 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -5.569 -6.661 3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -4.110 -5.698 3.657 1.00 0.00 H new ATOM 1006 N GLY A 75 -4.045 -6.836 0.195 1.00 0.00 N ATOM 1007 CA GLY A 75 -2.837 -7.191 -0.519 1.00 0.00 C ATOM 1008 C GLY A 75 -2.474 -8.647 -0.328 1.00 0.00 C ATOM 1009 O GLY A 75 -3.244 -9.412 0.251 1.00 0.00 O ATOM 0 H GLY A 75 -4.891 -7.297 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -2.970 -6.987 -1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -2.015 -6.564 -0.175 1.00 0.00 H new ATOM 1013 N ASP A 76 -1.301 -9.031 -0.808 1.00 0.00 N ATOM 1014 CA ASP A 76 -0.847 -10.408 -0.677 1.00 0.00 C ATOM 1015 C ASP A 76 -0.442 -10.700 0.763 1.00 0.00 C ATOM 1016 O ASP A 76 -0.339 -9.791 1.587 1.00 0.00 O ATOM 1017 CB ASP A 76 0.321 -10.689 -1.626 1.00 0.00 C ATOM 1018 CG ASP A 76 0.203 -9.938 -2.940 1.00 0.00 C ATOM 1019 OD1 ASP A 76 0.623 -8.763 -2.993 1.00 0.00 O ATOM 1020 OD2 ASP A 76 -0.309 -10.526 -3.915 1.00 0.00 O ATOM 0 H ASP A 76 -0.649 -8.412 -1.290 1.00 0.00 H new ATOM 0 HA ASP A 76 -1.673 -11.066 -0.948 1.00 0.00 H new ATOM 0 HB2 ASP A 76 1.255 -10.413 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 76 0.371 -11.759 -1.827 1.00 0.00 H new ATOM 1025 N TRP A 77 -0.228 -11.974 1.063 1.00 0.00 N ATOM 1026 CA TRP A 77 0.152 -12.393 2.407 1.00 0.00 C ATOM 1027 C TRP A 77 0.966 -13.676 2.367 1.00 0.00 C ATOM 1028 O TRP A 77 0.931 -14.416 1.385 1.00 0.00 O ATOM 1029 CB TRP A 77 -1.095 -12.593 3.271 1.00 0.00 C ATOM 1030 CG TRP A 77 -1.984 -11.388 3.329 1.00 0.00 C ATOM 1031 CD1 TRP A 77 -2.961 -11.040 2.438 1.00 0.00 C ATOM 1032 CD2 TRP A 77 -1.979 -10.368 4.333 1.00 0.00 C ATOM 1033 NE1 TRP A 77 -3.562 -9.871 2.829 1.00 0.00 N ATOM 1034 CE2 TRP A 77 -2.979 -9.439 3.989 1.00 0.00 C ATOM 1035 CE3 TRP A 77 -1.230 -10.152 5.491 1.00 0.00 C ATOM 1036 CZ2 TRP A 77 -3.245 -8.315 4.759 1.00 0.00 C ATOM 1037 CZ3 TRP A 77 -1.496 -9.032 6.256 1.00 0.00 C ATOM 1038 CH2 TRP A 77 -2.498 -8.127 5.888 1.00 0.00 C ATOM 0 H TRP A 77 -0.311 -12.738 0.392 1.00 0.00 H new ATOM 0 HA TRP A 77 0.769 -11.608 2.845 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -1.665 -13.436 2.882 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -0.787 -12.856 4.283 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -3.222 -11.604 1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 77 -4.320 -9.400 2.335 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.457 -10.847 5.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 -4.016 -7.613 4.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 -0.921 -8.852 7.152 1.00 0.00 H new ATOM 0 HH2 TRP A 77 -2.685 -7.263 6.508 1.00 0.00 H new ATOM 1049 N ALA A 78 1.703 -13.934 3.442 1.00 0.00 N ATOM 1050 CA ALA A 78 2.527 -15.128 3.522 1.00 0.00 C ATOM 1051 C ALA A 78 2.749 -15.565 4.964 1.00 0.00 C ATOM 1052 O ALA A 78 2.677 -14.757 5.891 1.00 0.00 O ATOM 1053 CB ALA A 78 3.862 -14.892 2.836 1.00 0.00 C ATOM 0 H ALA A 78 1.745 -13.333 4.265 1.00 0.00 H new ATOM 0 HA ALA A 78 1.995 -15.930 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 78 4.470 -15.794 2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 78 3.694 -14.645 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 78 4.381 -14.067 3.324 1.00 0.00 H new ATOM 1059 N PHE A 79 3.037 -16.848 5.139 1.00 0.00 N ATOM 1060 CA PHE A 79 3.292 -17.409 6.459 1.00 0.00 C ATOM 1061 C PHE A 79 4.790 -17.600 6.659 1.00 0.00 C ATOM 1062 O PHE A 79 5.397 -18.479 6.048 1.00 0.00 O ATOM 1063 CB PHE A 79 2.563 -18.743 6.625 1.00 0.00 C ATOM 1064 CG PHE A 79 2.683 -19.328 8.003 1.00 0.00 C ATOM 1065 CD1 PHE A 79 3.124 -20.629 8.181 1.00 0.00 C ATOM 1066 CD2 PHE A 79 2.355 -18.576 9.120 1.00 0.00 C ATOM 1067 CE1 PHE A 79 3.236 -21.170 9.449 1.00 0.00 C ATOM 1068 CE2 PHE A 79 2.465 -19.112 10.390 1.00 0.00 C ATOM 1069 CZ PHE A 79 2.905 -20.410 10.554 1.00 0.00 C ATOM 0 H PHE A 79 3.100 -17.524 4.378 1.00 0.00 H new ATOM 0 HA PHE A 79 2.917 -16.716 7.212 1.00 0.00 H new ATOM 0 HB2 PHE A 79 1.508 -18.602 6.390 1.00 0.00 H new ATOM 0 HB3 PHE A 79 2.958 -19.456 5.901 1.00 0.00 H new ATOM 0 HD1 PHE A 79 3.383 -21.228 7.320 1.00 0.00 H new ATOM 0 HD2 PHE A 79 2.010 -17.560 8.997 1.00 0.00 H new ATOM 0 HE1 PHE A 79 3.582 -22.185 9.575 1.00 0.00 H new ATOM 0 HE2 PHE A 79 2.207 -18.516 11.253 1.00 0.00 H new ATOM 0 HZ PHE A 79 2.990 -20.831 11.545 1.00 0.00 H new ATOM 1079 N GLU A 80 5.385 -16.765 7.502 1.00 0.00 N ATOM 1080 CA GLU A 80 6.818 -16.840 7.755 1.00 0.00 C ATOM 1081 C GLU A 80 7.124 -16.652 9.237 1.00 0.00 C ATOM 1082 O GLU A 80 6.402 -15.954 9.948 1.00 0.00 O ATOM 1083 CB GLU A 80 7.543 -15.783 6.917 1.00 0.00 C ATOM 1084 CG GLU A 80 9.005 -15.589 7.279 1.00 0.00 C ATOM 1085 CD GLU A 80 9.849 -16.820 7.005 1.00 0.00 C ATOM 1086 OE1 GLU A 80 9.273 -17.921 6.886 1.00 0.00 O ATOM 1087 OE2 GLU A 80 11.086 -16.681 6.908 1.00 0.00 O ATOM 0 H GLU A 80 4.900 -16.032 8.020 1.00 0.00 H new ATOM 0 HA GLU A 80 7.172 -17.830 7.468 1.00 0.00 H new ATOM 0 HB2 GLU A 80 7.476 -16.062 5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 80 7.024 -14.831 7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 80 9.405 -14.747 6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 80 9.081 -15.330 8.335 1.00 0.00 H new ATOM 1094 N ASN A 81 8.200 -17.285 9.697 1.00 0.00 N ATOM 1095 CA ASN A 81 8.604 -17.192 11.095 1.00 0.00 C ATOM 1096 C ASN A 81 7.473 -17.638 12.016 1.00 0.00 C ATOM 1097 O ASN A 81 7.352 -17.159 13.144 1.00 0.00 O ATOM 1098 CB ASN A 81 9.019 -15.760 11.432 1.00 0.00 C ATOM 1099 CG ASN A 81 10.244 -15.314 10.658 1.00 0.00 C ATOM 1100 OD1 ASN A 81 10.241 -14.260 10.022 1.00 0.00 O ATOM 1101 ND2 ASN A 81 11.299 -16.120 10.705 1.00 0.00 N ATOM 0 H ASN A 81 8.807 -17.868 9.121 1.00 0.00 H new ATOM 0 HA ASN A 81 9.456 -17.854 11.248 1.00 0.00 H new ATOM 0 HB2 ASN A 81 8.191 -15.085 11.216 1.00 0.00 H new ATOM 0 HB3 ASN A 81 9.221 -15.685 12.501 1.00 0.00 H new ATOM 0 HD21 ASN A 81 12.151 -15.875 10.201 1.00 0.00 H new ATOM 0 HD22 ASN A 81 11.257 -16.984 11.245 1.00 0.00 H new ATOM 1108 N GLY A 82 6.647 -18.556 11.525 1.00 0.00 N ATOM 1109 CA GLY A 82 5.536 -19.050 12.315 1.00 0.00 C ATOM 1110 C GLY A 82 4.556 -17.955 12.684 1.00 0.00 C ATOM 1111 O GLY A 82 3.949 -17.990 13.754 1.00 0.00 O ATOM 0 H GLY A 82 6.728 -18.966 10.595 1.00 0.00 H new ATOM 0 HA2 GLY A 82 5.014 -19.827 11.757 1.00 0.00 H new ATOM 0 HA3 GLY A 82 5.918 -19.513 13.225 1.00 0.00 H new ATOM 1115 N ASN A 83 4.401 -16.977 11.796 1.00 0.00 N ATOM 1116 CA ASN A 83 3.488 -15.867 12.038 1.00 0.00 C ATOM 1117 C ASN A 83 2.825 -15.407 10.745 1.00 0.00 C ATOM 1118 O ASN A 83 3.381 -15.567 9.658 1.00 0.00 O ATOM 1119 CB ASN A 83 4.234 -14.696 12.682 1.00 0.00 C ATOM 1120 CG ASN A 83 5.319 -14.132 11.787 1.00 0.00 C ATOM 1121 OD1 ASN A 83 5.114 -13.935 10.589 1.00 0.00 O ATOM 1122 ND2 ASN A 83 6.484 -13.866 12.367 1.00 0.00 N ATOM 0 H ASN A 83 4.895 -16.932 10.905 1.00 0.00 H new ATOM 0 HA ASN A 83 2.711 -16.217 12.718 1.00 0.00 H new ATOM 0 HB2 ASN A 83 3.523 -13.907 12.925 1.00 0.00 H new ATOM 0 HB3 ASN A 83 4.678 -15.026 13.621 1.00 0.00 H new ATOM 0 HD21 ASN A 83 7.252 -13.483 11.816 1.00 0.00 H new ATOM 0 HD22 ASN A 83 6.610 -14.045 13.363 1.00 0.00 H new ATOM 1129 N TRP A 84 1.633 -14.832 10.871 1.00 0.00 N ATOM 1130 CA TRP A 84 0.895 -14.342 9.715 1.00 0.00 C ATOM 1131 C TRP A 84 1.331 -12.924 9.361 1.00 0.00 C ATOM 1132 O TRP A 84 0.819 -11.951 9.911 1.00 0.00 O ATOM 1133 CB TRP A 84 -0.609 -14.375 9.991 1.00 0.00 C ATOM 1134 CG TRP A 84 -1.261 -15.656 9.572 1.00 0.00 C ATOM 1135 CD1 TRP A 84 -2.123 -16.419 10.307 1.00 0.00 C ATOM 1136 CD2 TRP A 84 -1.101 -16.329 8.318 1.00 0.00 C ATOM 1137 NE1 TRP A 84 -2.509 -17.523 9.588 1.00 0.00 N ATOM 1138 CE2 TRP A 84 -1.895 -17.491 8.362 1.00 0.00 C ATOM 1139 CE3 TRP A 84 -0.364 -16.063 7.160 1.00 0.00 C ATOM 1140 CZ2 TRP A 84 -1.973 -18.383 7.296 1.00 0.00 C ATOM 1141 CZ3 TRP A 84 -0.441 -16.948 6.101 1.00 0.00 C ATOM 1142 CH2 TRP A 84 -1.240 -18.096 6.176 1.00 0.00 C ATOM 0 H TRP A 84 1.158 -14.695 11.763 1.00 0.00 H new ATOM 0 HA TRP A 84 1.112 -14.994 8.869 1.00 0.00 H new ATOM 0 HB2 TRP A 84 -0.779 -14.221 11.057 1.00 0.00 H new ATOM 0 HB3 TRP A 84 -1.085 -13.545 9.469 1.00 0.00 H new ATOM 0 HD1 TRP A 84 -2.453 -16.187 11.309 1.00 0.00 H new ATOM 0 HE1 TRP A 84 -3.148 -18.249 9.913 1.00 0.00 H new ATOM 0 HE3 TRP A 84 0.255 -15.181 7.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 -2.589 -19.268 7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 0.124 -16.751 5.202 1.00 0.00 H new ATOM 0 HH2 TRP A 84 -1.279 -18.769 5.332 1.00 0.00 H new ATOM 1153 N CYS A 85 2.280 -12.821 8.439 1.00 0.00 N ATOM 1154 CA CYS A 85 2.791 -11.523 8.007 1.00 0.00 C ATOM 1155 C CYS A 85 2.286 -11.181 6.612 1.00 0.00 C ATOM 1156 O CYS A 85 1.742 -12.035 5.913 1.00 0.00 O ATOM 1157 CB CYS A 85 4.326 -11.499 8.026 1.00 0.00 C ATOM 1158 SG CYS A 85 5.123 -13.121 7.778 1.00 0.00 S ATOM 0 H CYS A 85 2.712 -13.620 7.975 1.00 0.00 H new ATOM 0 HA CYS A 85 2.424 -10.774 8.709 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.674 -10.817 7.250 1.00 0.00 H new ATOM 0 HB3 CYS A 85 4.657 -11.090 8.981 1.00 0.00 H new ATOM 1163 N GLY A 86 2.474 -9.929 6.207 1.00 0.00 N ATOM 1164 CA GLY A 86 2.034 -9.508 4.893 1.00 0.00 C ATOM 1165 C GLY A 86 3.179 -9.465 3.903 1.00 0.00 C ATOM 1166 O GLY A 86 4.342 -9.500 4.298 1.00 0.00 O ATOM 0 H GLY A 86 2.922 -9.202 6.765 1.00 0.00 H new ATOM 0 HA2 GLY A 86 1.266 -10.191 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 86 1.576 -8.521 4.962 1.00 0.00 H new ATOM 1170 N ILE A 87 2.857 -9.394 2.618 1.00 0.00 N ATOM 1171 CA ILE A 87 3.884 -9.353 1.586 1.00 0.00 C ATOM 1172 C ILE A 87 4.442 -7.950 1.411 1.00 0.00 C ATOM 1173 O ILE A 87 3.755 -6.951 1.624 1.00 0.00 O ATOM 1174 CB ILE A 87 3.364 -9.875 0.225 1.00 0.00 C ATOM 1175 CG1 ILE A 87 3.275 -11.407 0.211 1.00 0.00 C ATOM 1176 CG2 ILE A 87 4.248 -9.398 -0.922 1.00 0.00 C ATOM 1177 CD1 ILE A 87 4.268 -12.117 1.108 1.00 0.00 C ATOM 0 H ILE A 87 1.900 -9.364 2.267 1.00 0.00 H new ATOM 0 HA ILE A 87 4.682 -10.013 1.925 1.00 0.00 H new ATOM 0 HB ILE A 87 2.362 -9.468 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 87 2.268 -11.700 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 87 3.420 -11.754 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 87 3.858 -9.780 -1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 87 4.255 -8.308 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 87 5.264 -9.764 -0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 87 4.125 -13.195 1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 87 5.282 -11.862 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 87 4.112 -11.806 2.141 1.00 0.00 H new ATOM 1189 N LYS A 88 5.704 -7.903 1.024 1.00 0.00 N ATOM 1190 CA LYS A 88 6.410 -6.651 0.814 1.00 0.00 C ATOM 1191 C LYS A 88 6.059 -6.044 -0.538 1.00 0.00 C ATOM 1192 O LYS A 88 5.917 -6.756 -1.533 1.00 0.00 O ATOM 1193 CB LYS A 88 7.918 -6.891 0.903 1.00 0.00 C ATOM 1194 CG LYS A 88 8.314 -7.915 1.961 1.00 0.00 C ATOM 1195 CD LYS A 88 8.577 -7.248 3.303 1.00 0.00 C ATOM 1196 CE LYS A 88 7.578 -7.669 4.371 1.00 0.00 C ATOM 1197 NZ LYS A 88 6.210 -7.886 3.823 1.00 0.00 N ATOM 0 H LYS A 88 6.270 -8.733 0.846 1.00 0.00 H new ATOM 0 HA LYS A 88 6.105 -5.949 1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 88 8.282 -7.226 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 88 8.415 -5.946 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 88 7.521 -8.655 2.069 1.00 0.00 H new ATOM 0 HG3 LYS A 88 9.207 -8.450 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 88 9.585 -7.495 3.636 1.00 0.00 H new ATOM 0 HD3 LYS A 88 8.538 -6.166 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 88 7.925 -8.587 4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 88 7.537 -6.904 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 5.531 -7.970 4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 5.945 -7.080 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 6.197 -8.759 3.258 1.00 0.00 H new ATOM 1211 N ASN A 89 5.936 -4.722 -0.571 1.00 0.00 N ATOM 1212 CA ASN A 89 5.618 -4.015 -1.806 1.00 0.00 C ATOM 1213 C ASN A 89 6.717 -4.232 -2.850 1.00 0.00 C ATOM 1214 O ASN A 89 6.540 -3.917 -4.026 1.00 0.00 O ATOM 1215 CB ASN A 89 5.414 -2.518 -1.528 1.00 0.00 C ATOM 1216 CG ASN A 89 6.707 -1.725 -1.535 1.00 0.00 C ATOM 1217 OD1 ASN A 89 7.710 -2.221 -0.821 1.00 0.00 O flip ATOM 1218 ND2 ASN A 89 6.803 -0.678 -2.175 1.00 0.00 N flip ATOM 0 H ASN A 89 6.052 -4.118 0.243 1.00 0.00 H new ATOM 0 HA ASN A 89 4.688 -4.418 -2.207 1.00 0.00 H new ATOM 0 HB2 ASN A 89 4.739 -2.105 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 89 4.928 -2.398 -0.560 1.00 0.00 H new ATOM 0 HD21 ASN A 89 6.006 -0.333 -2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 89 7.679 -0.156 -2.170 1.00 0.00 H new ATOM 1225 N SER A 90 7.853 -4.772 -2.407 1.00 0.00 N ATOM 1226 CA SER A 90 8.981 -5.039 -3.288 1.00 0.00 C ATOM 1227 C SER A 90 8.866 -6.431 -3.902 1.00 0.00 C ATOM 1228 O SER A 90 9.175 -6.631 -5.077 1.00 0.00 O ATOM 1229 CB SER A 90 10.287 -4.927 -2.505 1.00 0.00 C ATOM 1230 OG SER A 90 10.602 -3.576 -2.228 1.00 0.00 O ATOM 0 H SER A 90 8.013 -5.034 -1.434 1.00 0.00 H new ATOM 0 HA SER A 90 8.975 -4.303 -4.092 1.00 0.00 H new ATOM 0 HB2 SER A 90 10.203 -5.483 -1.571 1.00 0.00 H new ATOM 0 HB3 SER A 90 11.096 -5.383 -3.075 1.00 0.00 H new ATOM 0 HG SER A 90 11.506 -3.378 -2.551 1.00 0.00 H new ATOM 1236 N CYS A 91 8.422 -7.389 -3.094 1.00 0.00 N ATOM 1237 CA CYS A 91 8.264 -8.768 -3.545 1.00 0.00 C ATOM 1238 C CYS A 91 7.069 -8.904 -4.482 1.00 0.00 C ATOM 1239 O CYS A 91 6.122 -9.639 -4.202 1.00 0.00 O ATOM 1240 CB CYS A 91 8.096 -9.701 -2.347 1.00 0.00 C ATOM 1241 SG CYS A 91 9.635 -10.014 -1.421 1.00 0.00 S ATOM 0 H CYS A 91 8.164 -7.235 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 91 9.163 -9.048 -4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 91 7.358 -9.273 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 91 7.695 -10.653 -2.696 1.00 0.00 H new