USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 ASN : amide:sc= 0.143 K(o=4,f=-8.6!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 151:sc= 2.24 (180deg=0.409) USER MOD Set 1.3: A 35 SER OG : rot 55:sc= 1.66 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.778 K(o=1.5,f=-1.3) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.753 K(o=1.5,f=-1.3!) USER MOD Set 3.1: A 10 THR OG1 : rot 179:sc= 1.21 USER MOD Set 3.2: A 24 GLN : amide:sc= -1.01 K(o=0.2,f=-4.9!) USER MOD Single : A 8 SER OG : rot 122:sc= 0.41 USER MOD Single : A 12 SER OG : rot 66:sc= 0.763 USER MOD Single : A 17 ASN : amide:sc= 0.914 K(o=0.91,f=-7!) USER MOD Single : A 19 ASN : amide:sc=-0.00326 X(o=-0.0033,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 2.61 (180deg=1.2) USER MOD Single : A 33 HIS : no HD1:sc= -0.394 X(o=-0.39,f=-0.24) USER MOD Single : A 37 ASN :FLIP amide:sc=-0.00178 F(o=-0.7,f=-0.0018) USER MOD Single : A 38 TYR OH : rot -31:sc= 1.22 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 44 LYS NZ :NH3+ 146:sc= 3.03 (180deg=0.699) USER MOD Single : A 48 TYR OH : rot -131:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.946 2.670 2.267 1.00 1.00 N ATOM 38 CA LEU A 3 1.374 3.557 1.271 1.00 1.00 C ATOM 39 C LEU A 3 2.020 3.274 -0.088 1.00 1.00 C ATOM 40 O LEU A 3 2.988 2.518 -0.167 1.00 1.00 O ATOM 41 CB LEU A 3 1.597 5.017 1.688 1.00 1.00 C ATOM 42 CG LEU A 3 1.017 5.339 3.078 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.103 5.244 4.160 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.431 6.753 3.120 1.00 1.00 C ATOM 0 HA LEU A 3 0.301 3.384 1.192 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.666 5.230 1.688 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.140 5.675 0.948 1.00 1.00 H new ATOM 0 HG LEU A 3 0.232 4.608 3.269 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.669 5.476 5.133 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.513 4.234 4.177 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.899 5.955 3.940 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.029 6.951 4.114 1.00 1.00 H new ATOM 0 HD22 LEU A 3 1.213 7.478 2.894 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.367 6.838 2.383 1.00 1.00 H new ATOM 56 N CYS A 4 1.501 3.894 -1.151 1.00 1.00 N ATOM 57 CA CYS A 4 2.133 3.901 -2.469 1.00 1.00 C ATOM 58 C CYS A 4 2.266 5.359 -2.890 1.00 1.00 C ATOM 59 O CYS A 4 1.419 6.179 -2.532 1.00 1.00 O ATOM 60 CB CYS A 4 1.344 3.093 -3.509 1.00 1.00 C ATOM 61 SG CYS A 4 1.411 1.293 -3.293 1.00 1.00 S ATOM 0 H CYS A 4 0.622 4.410 -1.119 1.00 1.00 H new ATOM 0 HA CYS A 4 3.108 3.417 -2.410 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.301 3.409 -3.478 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.722 3.339 -4.501 1.00 1.00 H new ATOM 66 N GLU A 5 3.349 5.679 -3.600 1.00 1.00 N ATOM 67 CA GLU A 5 3.726 7.045 -3.927 1.00 1.00 C ATOM 68 C GLU A 5 3.188 7.462 -5.297 1.00 1.00 C ATOM 69 O GLU A 5 3.033 6.633 -6.199 1.00 1.00 O ATOM 70 CB GLU A 5 5.259 7.162 -3.935 1.00 1.00 C ATOM 71 CG GLU A 5 5.863 6.938 -2.542 1.00 1.00 C ATOM 72 CD GLU A 5 7.384 7.081 -2.542 1.00 1.00 C ATOM 73 OE1 GLU A 5 7.933 7.810 -1.719 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.053 6.365 -3.484 1.00 1.00 O ATOM 0 H GLU A 5 3.996 4.981 -3.967 1.00 1.00 H new ATOM 0 HA GLU A 5 3.295 7.704 -3.173 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.674 6.433 -4.631 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.545 8.149 -4.299 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.433 7.654 -1.842 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.593 5.943 -2.187 1.00 1.00 H new ATOM 82 N ARG A 6 2.922 8.758 -5.461 1.00 1.00 N ATOM 83 CA ARG A 6 2.647 9.387 -6.743 1.00 1.00 C ATOM 84 C ARG A 6 3.457 10.687 -6.765 1.00 1.00 C ATOM 85 O ARG A 6 3.231 11.531 -5.898 1.00 1.00 O ATOM 86 CB ARG A 6 1.139 9.634 -6.946 1.00 1.00 C ATOM 87 CG ARG A 6 0.745 9.516 -8.426 1.00 1.00 C ATOM 88 CD ARG A 6 0.295 8.099 -8.820 1.00 1.00 C ATOM 89 NE ARG A 6 1.203 7.050 -8.320 1.00 1.00 N ATOM 90 CZ ARG A 6 1.309 5.795 -8.783 1.00 1.00 C ATOM 91 NH1 ARG A 6 0.557 5.382 -9.808 1.00 1.00 N ATOM 92 NH2 ARG A 6 2.174 4.964 -8.195 1.00 1.00 N ATOM 0 H ARG A 6 2.892 9.414 -4.680 1.00 1.00 H new ATOM 0 HA ARG A 6 2.940 8.739 -7.569 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.569 8.915 -6.358 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.878 10.626 -6.577 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -0.061 10.219 -8.638 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.593 9.807 -9.046 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -0.708 7.920 -8.432 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.233 8.032 -9.906 1.00 1.00 H new ATOM 0 HE ARG A 6 1.813 7.304 -7.543 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.105 6.023 -10.246 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.645 4.426 -10.153 1.00 1.00 H new ATOM 0 HH21 ARG A 6 2.738 5.288 -7.409 1.00 1.00 H new ATOM 0 HH22 ARG A 6 2.270 4.006 -8.532 1.00 1.00 H new ATOM 106 N PRO A 7 4.420 10.847 -7.690 1.00 1.00 N ATOM 107 CA PRO A 7 5.129 12.103 -7.866 1.00 1.00 C ATOM 108 C PRO A 7 4.164 13.249 -8.143 1.00 1.00 C ATOM 109 O PRO A 7 4.211 14.289 -7.495 1.00 1.00 O ATOM 110 CB PRO A 7 6.110 11.880 -9.023 1.00 1.00 C ATOM 111 CG PRO A 7 6.347 10.372 -8.989 1.00 1.00 C ATOM 112 CD PRO A 7 4.989 9.824 -8.553 1.00 1.00 C ATOM 0 HA PRO A 7 5.664 12.389 -6.960 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.689 12.201 -9.976 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.036 12.437 -8.880 1.00 1.00 H new ATOM 0 HG2 PRO A 7 6.644 9.987 -9.965 1.00 1.00 H new ATOM 0 HG3 PRO A 7 7.136 10.103 -8.287 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.347 9.634 -9.413 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.099 8.878 -8.022 1.00 1.00 H new ATOM 120 N SER A 8 3.275 13.046 -9.117 1.00 1.00 N ATOM 121 CA SER A 8 2.278 14.025 -9.479 1.00 1.00 C ATOM 122 C SER A 8 1.236 14.123 -8.370 1.00 1.00 C ATOM 123 O SER A 8 1.256 15.042 -7.553 1.00 1.00 O ATOM 124 CB SER A 8 1.655 13.591 -10.811 1.00 1.00 C ATOM 125 OG SER A 8 1.370 12.199 -10.771 1.00 1.00 O ATOM 0 H SER A 8 3.236 12.191 -9.672 1.00 1.00 H new ATOM 0 HA SER A 8 2.718 15.015 -9.600 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.741 14.155 -10.998 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.338 13.810 -11.632 1.00 1.00 H new ATOM 0 HG SER A 8 0.414 12.056 -10.933 1.00 1.00 H new ATOM 131 N GLY A 9 0.268 13.206 -8.403 1.00 1.00 N ATOM 132 CA GLY A 9 -0.936 13.241 -7.586 1.00 1.00 C ATOM 133 C GLY A 9 -1.887 14.295 -8.156 1.00 1.00 C ATOM 134 O GLY A 9 -3.020 13.999 -8.534 1.00 1.00 O ATOM 0 H GLY A 9 0.306 12.395 -9.020 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.417 12.263 -7.580 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.684 13.479 -6.553 1.00 1.00 H new ATOM 138 N THR A 10 -1.366 15.513 -8.241 1.00 1.00 N ATOM 139 CA THR A 10 -1.885 16.699 -8.900 1.00 1.00 C ATOM 140 C THR A 10 -0.667 17.444 -9.458 1.00 1.00 C ATOM 141 O THR A 10 -0.506 17.607 -10.669 1.00 1.00 O ATOM 142 CB THR A 10 -2.620 17.577 -7.876 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.892 17.620 -6.661 1.00 1.00 O ATOM 144 CG2 THR A 10 -4.028 17.061 -7.583 1.00 1.00 C ATOM 0 H THR A 10 -0.469 15.712 -7.799 1.00 1.00 H new ATOM 0 HA THR A 10 -2.590 16.446 -9.692 1.00 1.00 H new ATOM 0 HB THR A 10 -2.700 18.574 -8.310 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.360 18.194 -6.019 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.510 17.712 -6.854 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.611 17.053 -8.504 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.969 16.049 -7.182 1.00 1.00 H new ATOM 152 N TRP A 11 0.203 17.863 -8.536 1.00 1.00 N ATOM 153 CA TRP A 11 1.383 18.683 -8.766 1.00 1.00 C ATOM 154 C TRP A 11 2.415 17.951 -9.628 1.00 1.00 C ATOM 155 O TRP A 11 3.443 17.471 -9.155 1.00 1.00 O ATOM 156 CB TRP A 11 1.956 19.105 -7.409 1.00 1.00 C ATOM 157 CG TRP A 11 2.903 20.269 -7.389 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.945 20.486 -8.223 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.930 21.369 -6.435 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.606 21.637 -7.855 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.045 22.203 -6.732 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.136 21.736 -5.331 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.382 23.312 -5.945 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.470 22.834 -4.524 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.614 23.596 -4.807 1.00 1.00 C ATOM 0 H TRP A 11 0.091 17.621 -7.551 1.00 1.00 H new ATOM 0 HA TRP A 11 1.107 19.576 -9.326 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.121 19.340 -6.749 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.470 18.246 -6.979 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.218 19.852 -9.053 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.410 22.022 -8.352 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.252 21.160 -5.101 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.221 23.939 -6.211 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.845 23.094 -3.682 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.903 24.401 -4.148 1.00 1.00 H new ATOM 176 N SER A 12 2.175 17.935 -10.934 1.00 1.00 N ATOM 177 CA SER A 12 2.978 17.180 -11.877 1.00 1.00 C ATOM 178 C SER A 12 4.153 18.044 -12.336 1.00 1.00 C ATOM 179 O SER A 12 4.245 18.400 -13.508 1.00 1.00 O ATOM 180 CB SER A 12 2.075 16.764 -13.044 1.00 1.00 C ATOM 181 OG SER A 12 0.941 16.071 -12.548 1.00 1.00 O ATOM 0 H SER A 12 1.410 18.452 -11.368 1.00 1.00 H new ATOM 0 HA SER A 12 3.392 16.280 -11.422 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.759 17.644 -13.604 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.628 16.128 -13.736 1.00 1.00 H new ATOM 0 HG SER A 12 0.392 16.682 -12.014 1.00 1.00 H new ATOM 187 N GLY A 13 5.048 18.385 -11.404 1.00 1.00 N ATOM 188 CA GLY A 13 6.193 19.227 -11.702 1.00 1.00 C ATOM 189 C GLY A 13 7.063 19.480 -10.471 1.00 1.00 C ATOM 190 O GLY A 13 6.900 18.838 -9.433 1.00 1.00 O ATOM 0 H GLY A 13 4.994 18.084 -10.431 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.795 18.756 -12.479 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.846 20.180 -12.101 1.00 1.00 H new ATOM 194 N VAL A 14 7.996 20.426 -10.609 1.00 1.00 N ATOM 195 CA VAL A 14 8.906 20.849 -9.552 1.00 1.00 C ATOM 196 C VAL A 14 8.080 21.391 -8.383 1.00 1.00 C ATOM 197 O VAL A 14 7.202 22.226 -8.589 1.00 1.00 O ATOM 198 CB VAL A 14 9.864 21.925 -10.100 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.890 22.393 -9.060 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.631 21.422 -11.333 1.00 1.00 C ATOM 0 H VAL A 14 8.140 20.930 -11.484 1.00 1.00 H new ATOM 0 HA VAL A 14 9.505 20.008 -9.202 1.00 1.00 H new ATOM 0 HB VAL A 14 9.226 22.766 -10.370 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.537 23.150 -9.503 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.370 22.817 -8.201 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.493 21.545 -8.736 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.297 22.207 -11.692 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.218 20.544 -11.063 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.923 21.158 -12.119 1.00 1.00 H new ATOM 210 N CYS A 15 8.357 20.922 -7.166 1.00 1.00 N ATOM 211 CA CYS A 15 7.673 21.361 -5.954 1.00 1.00 C ATOM 212 C CYS A 15 8.327 22.612 -5.381 1.00 1.00 C ATOM 213 O CYS A 15 7.629 23.551 -5.005 1.00 1.00 O ATOM 214 CB CYS A 15 7.619 20.269 -4.882 1.00 1.00 C ATOM 215 SG CYS A 15 9.210 19.699 -4.286 1.00 1.00 S ATOM 0 H CYS A 15 9.073 20.216 -6.994 1.00 1.00 H new ATOM 0 HA CYS A 15 6.648 21.590 -6.246 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.045 20.644 -4.034 1.00 1.00 H new ATOM 0 HB3 CYS A 15 7.073 19.415 -5.284 1.00 1.00 H new ATOM 220 N GLY A 16 9.654 22.612 -5.232 1.00 1.00 N ATOM 221 CA GLY A 16 10.378 23.649 -4.509 1.00 1.00 C ATOM 222 C GLY A 16 10.152 23.580 -2.991 1.00 1.00 C ATOM 223 O GLY A 16 11.112 23.498 -2.230 1.00 1.00 O ATOM 0 H GLY A 16 10.257 21.884 -5.615 1.00 1.00 H new ATOM 0 HA2 GLY A 16 11.444 23.556 -4.718 1.00 1.00 H new ATOM 0 HA3 GLY A 16 10.066 24.627 -4.875 1.00 1.00 H new ATOM 227 N ASN A 17 8.890 23.636 -2.549 1.00 1.00 N ATOM 228 CA ASN A 17 8.487 23.799 -1.155 1.00 1.00 C ATOM 229 C ASN A 17 7.655 22.614 -0.649 1.00 1.00 C ATOM 230 O ASN A 17 6.543 22.372 -1.123 1.00 1.00 O ATOM 231 CB ASN A 17 7.699 25.103 -1.002 1.00 1.00 C ATOM 232 CG ASN A 17 7.318 25.320 0.457 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.294 24.827 0.917 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.150 26.028 1.212 1.00 1.00 N ATOM 0 H ASN A 17 8.093 23.566 -3.181 1.00 1.00 H new ATOM 0 HA ASN A 17 9.391 23.837 -0.547 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.297 25.942 -1.358 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.801 25.068 -1.619 1.00 1.00 H new ATOM 0 HD21 ASN A 17 7.944 26.173 2.200 1.00 1.00 H new ATOM 0 HD22 ASN A 17 8.995 26.427 0.803 1.00 1.00 H new ATOM 241 N ASN A 18 8.202 21.889 0.334 1.00 1.00 N ATOM 242 CA ASN A 18 7.606 20.714 0.950 1.00 1.00 C ATOM 243 C ASN A 18 6.161 20.956 1.369 1.00 1.00 C ATOM 244 O ASN A 18 5.250 20.252 0.940 1.00 1.00 O ATOM 245 CB ASN A 18 8.443 20.343 2.179 1.00 1.00 C ATOM 246 CG ASN A 18 7.954 19.036 2.781 1.00 1.00 C ATOM 247 OD1 ASN A 18 6.937 18.986 3.466 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.646 17.942 2.508 1.00 1.00 N ATOM 0 H ASN A 18 9.111 22.121 0.734 1.00 1.00 H new ATOM 0 HA ASN A 18 7.597 19.905 0.220 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.492 20.251 1.898 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.381 21.138 2.922 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.336 17.039 2.868 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.489 18.001 1.937 1.00 1.00 H new ATOM 255 N ASN A 19 5.994 21.938 2.254 1.00 1.00 N ATOM 256 CA ASN A 19 4.716 22.290 2.855 1.00 1.00 C ATOM 257 C ASN A 19 3.642 22.506 1.795 1.00 1.00 C ATOM 258 O ASN A 19 2.545 21.971 1.919 1.00 1.00 O ATOM 259 CB ASN A 19 4.853 23.522 3.754 1.00 1.00 C ATOM 260 CG ASN A 19 3.494 23.896 4.338 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.037 23.275 5.290 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.829 24.895 3.764 1.00 1.00 N ATOM 0 H ASN A 19 6.764 22.523 2.578 1.00 1.00 H new ATOM 0 HA ASN A 19 4.403 21.451 3.476 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.560 23.319 4.558 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.254 24.358 3.181 1.00 1.00 H new ATOM 0 HD21 ASN A 19 1.910 25.164 4.115 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.238 25.392 2.973 1.00 1.00 H new ATOM 269 N ALA A 20 3.952 23.282 0.754 1.00 1.00 N ATOM 270 CA ALA A 20 3.012 23.529 -0.324 1.00 1.00 C ATOM 271 C ALA A 20 2.606 22.214 -0.982 1.00 1.00 C ATOM 272 O ALA A 20 1.418 21.907 -1.026 1.00 1.00 O ATOM 273 CB ALA A 20 3.605 24.483 -1.356 1.00 1.00 C ATOM 0 H ALA A 20 4.852 23.748 0.641 1.00 1.00 H new ATOM 0 HA ALA A 20 2.123 23.998 0.097 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.881 24.652 -2.153 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.846 25.432 -0.878 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.512 24.047 -1.775 1.00 1.00 H new ATOM 279 N CYS A 21 3.584 21.450 -1.485 1.00 1.00 N ATOM 280 CA CYS A 21 3.320 20.181 -2.166 1.00 1.00 C ATOM 281 C CYS A 21 2.437 19.277 -1.298 1.00 1.00 C ATOM 282 O CYS A 21 1.379 18.825 -1.739 1.00 1.00 O ATOM 283 CB CYS A 21 4.639 19.489 -2.545 1.00 1.00 C ATOM 284 SG CYS A 21 4.650 17.673 -2.530 1.00 1.00 S ATOM 0 H CYS A 21 4.573 21.694 -1.431 1.00 1.00 H new ATOM 0 HA CYS A 21 2.776 20.385 -3.088 1.00 1.00 H new ATOM 0 HB2 CYS A 21 4.921 19.821 -3.544 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.413 19.838 -1.862 1.00 1.00 H new ATOM 289 N LYS A 22 2.864 19.069 -0.047 1.00 1.00 N ATOM 290 CA LYS A 22 2.145 18.315 0.970 1.00 1.00 C ATOM 291 C LYS A 22 0.698 18.787 1.065 1.00 1.00 C ATOM 292 O LYS A 22 -0.236 18.023 0.802 1.00 1.00 O ATOM 293 CB LYS A 22 2.865 18.524 2.316 1.00 1.00 C ATOM 294 CG LYS A 22 2.166 17.855 3.514 1.00 1.00 C ATOM 295 CD LYS A 22 2.736 18.291 4.877 1.00 1.00 C ATOM 296 CE LYS A 22 4.253 18.525 4.920 1.00 1.00 C ATOM 297 NZ LYS A 22 5.041 17.349 4.508 1.00 1.00 N ATOM 0 H LYS A 22 3.753 19.437 0.291 1.00 1.00 H new ATOM 0 HA LYS A 22 2.131 17.257 0.709 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.880 18.134 2.237 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.949 19.594 2.509 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.102 18.090 3.482 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.257 16.773 3.420 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.236 19.210 5.182 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.483 17.531 5.616 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.502 19.365 4.271 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.540 18.809 5.932 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.940 17.663 4.091 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.234 16.752 5.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.505 16.801 3.805 1.00 1.00 H new ATOM 311 N ASN A 23 0.538 20.038 1.512 1.00 1.00 N ATOM 312 CA ASN A 23 -0.758 20.618 1.795 1.00 1.00 C ATOM 313 C ASN A 23 -1.618 20.450 0.560 1.00 1.00 C ATOM 314 O ASN A 23 -2.604 19.735 0.607 1.00 1.00 O ATOM 315 CB ASN A 23 -0.643 22.100 2.177 1.00 1.00 C ATOM 316 CG ASN A 23 -1.993 22.818 2.076 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.965 22.451 2.731 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.083 23.836 1.226 1.00 1.00 N ATOM 0 H ASN A 23 1.318 20.673 1.685 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.208 20.110 2.648 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.261 22.185 3.194 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.079 22.589 1.523 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.970 24.326 1.109 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.265 24.127 0.690 1.00 1.00 H new ATOM 325 N GLN A 24 -1.210 21.061 -0.550 1.00 1.00 N ATOM 326 CA GLN A 24 -1.920 20.998 -1.814 1.00 1.00 C ATOM 327 C GLN A 24 -2.374 19.571 -2.111 1.00 1.00 C ATOM 328 O GLN A 24 -3.562 19.376 -2.364 1.00 1.00 O ATOM 329 CB GLN A 24 -1.019 21.627 -2.889 1.00 1.00 C ATOM 330 CG GLN A 24 -1.608 21.658 -4.304 1.00 1.00 C ATOM 331 CD GLN A 24 -1.672 20.289 -4.970 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.662 19.952 -5.606 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.637 19.466 -4.822 1.00 1.00 N ATOM 0 H GLN A 24 -0.360 21.623 -0.591 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.846 21.572 -1.787 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.783 22.648 -2.589 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.078 21.078 -2.917 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.613 22.079 -4.261 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -1.009 22.326 -4.923 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.180 19.764 -4.288 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.660 18.537 -5.242 1.00 1.00 H new ATOM 342 N CYS A 25 -1.477 18.579 -2.038 1.00 1.00 N ATOM 343 CA CYS A 25 -1.877 17.209 -2.328 1.00 1.00 C ATOM 344 C CYS A 25 -3.060 16.788 -1.464 1.00 1.00 C ATOM 345 O CYS A 25 -4.125 16.463 -1.988 1.00 1.00 O ATOM 346 CB CYS A 25 -0.744 16.203 -2.134 1.00 1.00 C ATOM 347 SG CYS A 25 -1.326 14.560 -2.604 1.00 1.00 S ATOM 0 H CYS A 25 -0.496 18.700 -1.787 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.160 17.202 -3.381 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.117 16.485 -2.740 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.415 16.202 -1.095 1.00 1.00 H new ATOM 352 N ILE A 26 -2.876 16.796 -0.142 1.00 1.00 N ATOM 353 CA ILE A 26 -3.858 16.209 0.771 1.00 1.00 C ATOM 354 C ILE A 26 -5.067 17.139 0.981 1.00 1.00 C ATOM 355 O ILE A 26 -6.133 16.725 1.454 1.00 1.00 O ATOM 356 CB ILE A 26 -3.160 15.774 2.075 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.880 16.952 3.020 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.863 15.022 1.728 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.113 16.549 4.283 1.00 1.00 C ATOM 0 H ILE A 26 -2.060 17.200 0.318 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.280 15.308 0.324 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.837 15.111 2.614 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.310 17.711 2.484 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.826 17.409 3.309 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.365 14.712 2.647 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.101 14.142 1.130 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.203 15.678 1.161 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.949 17.429 4.905 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.692 15.813 4.841 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.152 16.119 4.003 1.00 1.00 H new ATOM 371 N ASN A 27 -4.914 18.408 0.599 1.00 1.00 N ATOM 372 CA ASN A 27 -5.929 19.440 0.707 1.00 1.00 C ATOM 373 C ASN A 27 -6.883 19.290 -0.469 1.00 1.00 C ATOM 374 O ASN A 27 -8.081 19.104 -0.258 1.00 1.00 O ATOM 375 CB ASN A 27 -5.245 20.810 0.754 1.00 1.00 C ATOM 376 CG ASN A 27 -6.178 21.963 1.096 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.294 22.046 0.597 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.712 22.870 1.950 1.00 1.00 N ATOM 0 H ASN A 27 -4.044 18.751 0.191 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.511 19.345 1.623 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.442 20.777 1.490 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.783 21.006 -0.214 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.290 23.669 2.210 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.777 22.766 2.344 1.00 1.00 H new ATOM 385 N LEU A 28 -6.351 19.256 -1.696 1.00 1.00 N ATOM 386 CA LEU A 28 -7.151 18.969 -2.877 1.00 1.00 C ATOM 387 C LEU A 28 -7.576 17.498 -2.849 1.00 1.00 C ATOM 388 O LEU A 28 -8.709 17.188 -2.476 1.00 1.00 O ATOM 389 CB LEU A 28 -6.387 19.336 -4.162 1.00 1.00 C ATOM 390 CG LEU A 28 -6.580 20.804 -4.577 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.898 21.771 -3.603 1.00 1.00 C ATOM 392 CD2 LEU A 28 -6.026 21.009 -5.992 1.00 1.00 C ATOM 0 H LEU A 28 -5.364 19.426 -1.890 1.00 1.00 H new ATOM 0 HA LEU A 28 -8.051 19.584 -2.871 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.325 19.143 -4.014 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.719 18.688 -4.973 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.648 21.022 -4.557 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.060 22.796 -3.935 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.320 21.641 -2.606 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.828 21.564 -3.574 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -6.162 22.049 -6.289 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.964 20.763 -6.006 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -6.558 20.361 -6.688 1.00 1.00 H new ATOM 404 N GLU A 29 -6.666 16.564 -3.137 1.00 1.00 N ATOM 405 CA GLU A 29 -7.031 15.153 -3.167 1.00 1.00 C ATOM 406 C GLU A 29 -6.873 14.614 -1.748 1.00 1.00 C ATOM 407 O GLU A 29 -6.587 15.382 -0.837 1.00 1.00 O ATOM 408 CB GLU A 29 -6.282 14.393 -4.273 1.00 1.00 C ATOM 409 CG GLU A 29 -4.758 14.555 -4.270 1.00 1.00 C ATOM 410 CD GLU A 29 -4.099 13.887 -5.470 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.911 13.602 -5.401 1.00 1.00 O ATOM 412 OE2 GLU A 29 -4.876 13.664 -6.564 1.00 1.00 O ATOM 0 H GLU A 29 -5.687 16.758 -3.349 1.00 1.00 H new ATOM 0 HA GLU A 29 -8.072 15.004 -3.453 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.517 13.332 -4.184 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.663 14.724 -5.239 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.508 15.616 -4.266 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -4.352 14.129 -3.353 1.00 1.00 H new ATOM 420 N LYS A 30 -7.181 13.341 -1.509 1.00 1.00 N ATOM 421 CA LYS A 30 -7.327 12.805 -0.155 1.00 1.00 C ATOM 422 C LYS A 30 -6.206 11.876 0.305 1.00 1.00 C ATOM 423 O LYS A 30 -6.394 11.132 1.269 1.00 1.00 O ATOM 424 CB LYS A 30 -8.765 12.307 0.050 1.00 1.00 C ATOM 425 CG LYS A 30 -9.747 13.498 -0.016 1.00 1.00 C ATOM 426 CD LYS A 30 -9.680 14.408 1.231 1.00 1.00 C ATOM 427 CE LYS A 30 -9.848 15.914 0.948 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.705 16.531 0.233 1.00 1.00 N ATOM 0 H LYS A 30 -7.336 12.653 -2.245 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.179 13.622 0.552 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -9.018 11.573 -0.715 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.852 11.806 1.014 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.530 14.092 -0.904 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.763 13.118 -0.127 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.455 14.097 1.932 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.721 14.251 1.726 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.753 16.062 0.359 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -9.994 16.436 1.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.601 17.521 0.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.834 16.008 0.455 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.878 16.497 -0.792 1.00 1.00 H new ATOM 442 N ALA A 31 -5.079 11.868 -0.413 1.00 1.00 N ATOM 443 CA ALA A 31 -3.829 11.230 0.004 1.00 1.00 C ATOM 444 C ALA A 31 -3.490 11.525 1.479 1.00 1.00 C ATOM 445 O ALA A 31 -4.066 12.428 2.084 1.00 1.00 O ATOM 446 CB ALA A 31 -2.720 11.778 -0.889 1.00 1.00 C ATOM 0 H ALA A 31 -5.010 12.318 -1.326 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.931 10.149 -0.091 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.769 11.325 -0.608 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.941 11.542 -1.930 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.656 12.859 -0.768 1.00 1.00 H new ATOM 452 N ARG A 32 -2.575 10.754 2.082 1.00 1.00 N ATOM 453 CA ARG A 32 -2.293 10.847 3.514 1.00 1.00 C ATOM 454 C ARG A 32 -1.279 11.946 3.817 1.00 1.00 C ATOM 455 O ARG A 32 -1.658 12.973 4.374 1.00 1.00 O ATOM 456 CB ARG A 32 -1.850 9.487 4.086 1.00 1.00 C ATOM 457 CG ARG A 32 -2.880 8.350 3.966 1.00 1.00 C ATOM 458 CD ARG A 32 -3.975 8.348 5.051 1.00 1.00 C ATOM 459 NE ARG A 32 -4.796 9.569 5.051 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.536 9.993 4.016 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.807 9.169 3.002 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.968 11.255 3.965 1.00 1.00 N ATOM 0 H ARG A 32 -2.016 10.055 1.593 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.221 11.123 4.014 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -0.935 9.180 3.579 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.602 9.619 5.139 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.358 8.414 2.988 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -2.353 7.397 4.001 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.622 7.483 4.903 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.508 8.233 6.029 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.803 10.134 5.900 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.451 8.213 3.012 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.370 9.495 2.217 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.736 11.904 4.717 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.530 11.570 3.174 1.00 1.00 H new ATOM 476 N HIS A 33 0.008 11.693 3.571 1.00 1.00 N ATOM 477 CA HIS A 33 1.043 12.717 3.604 1.00 1.00 C ATOM 478 C HIS A 33 1.519 13.027 2.185 1.00 1.00 C ATOM 479 O HIS A 33 1.249 12.275 1.247 1.00 1.00 O ATOM 480 CB HIS A 33 2.171 12.346 4.578 1.00 1.00 C ATOM 481 CG HIS A 33 2.669 10.928 4.490 1.00 1.00 C ATOM 482 ND1 HIS A 33 2.018 9.882 5.125 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.802 10.373 3.947 1.00 1.00 C ATOM 484 CE1 HIS A 33 2.757 8.778 4.937 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.851 9.007 4.208 1.00 1.00 N ATOM 0 H HIS A 33 0.359 10.763 3.342 1.00 1.00 H new ATOM 0 HA HIS A 33 0.625 13.643 3.999 1.00 1.00 H new ATOM 0 HB2 HIS A 33 3.011 13.018 4.405 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.822 12.527 5.595 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.551 10.921 3.394 1.00 1.00 H new ATOM 0 HE1 HIS A 33 2.495 7.808 5.333 1.00 1.00 H new ATOM 0 HE2 HIS A 33 4.559 8.336 3.911 1.00 1.00 H new ATOM 493 N GLY A 34 2.272 14.117 2.054 1.00 1.00 N ATOM 494 CA GLY A 34 2.998 14.486 0.856 1.00 1.00 C ATOM 495 C GLY A 34 4.224 15.282 1.284 1.00 1.00 C ATOM 496 O GLY A 34 4.318 15.669 2.454 1.00 1.00 O ATOM 0 H GLY A 34 2.393 14.788 2.812 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.294 13.597 0.299 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.368 15.081 0.195 1.00 1.00 H new ATOM 500 N SER A 35 5.187 15.476 0.383 1.00 1.00 N ATOM 501 CA SER A 35 6.441 16.159 0.660 1.00 1.00 C ATOM 502 C SER A 35 7.225 16.375 -0.627 1.00 1.00 C ATOM 503 O SER A 35 7.023 15.679 -1.617 1.00 1.00 O ATOM 504 CB SER A 35 7.301 15.326 1.625 1.00 1.00 C ATOM 505 OG SER A 35 6.944 15.643 2.956 1.00 1.00 O ATOM 0 H SER A 35 5.110 15.153 -0.582 1.00 1.00 H new ATOM 0 HA SER A 35 6.206 17.122 1.112 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.151 14.262 1.439 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.358 15.533 1.460 1.00 1.00 H new ATOM 0 HG SER A 35 5.981 15.509 3.077 1.00 1.00 H new ATOM 511 N CYS A 36 8.139 17.341 -0.579 1.00 1.00 N ATOM 512 CA CYS A 36 9.138 17.531 -1.612 1.00 1.00 C ATOM 513 C CYS A 36 10.193 16.454 -1.405 1.00 1.00 C ATOM 514 O CYS A 36 10.632 16.249 -0.273 1.00 1.00 O ATOM 515 CB CYS A 36 9.850 18.880 -1.448 1.00 1.00 C ATOM 516 SG CYS A 36 9.206 20.306 -2.321 1.00 1.00 S ATOM 0 H CYS A 36 8.203 18.014 0.184 1.00 1.00 H new ATOM 0 HA CYS A 36 8.659 17.490 -2.590 1.00 1.00 H new ATOM 0 HB2 CYS A 36 9.861 19.121 -0.385 1.00 1.00 H new ATOM 0 HB3 CYS A 36 10.887 18.746 -1.755 1.00 1.00 H new ATOM 521 N ASN A 37 10.619 15.807 -2.484 1.00 1.00 N ATOM 522 CA ASN A 37 11.773 14.924 -2.514 1.00 1.00 C ATOM 523 C ASN A 37 12.776 15.565 -3.463 1.00 1.00 C ATOM 524 O ASN A 37 12.364 16.248 -4.402 1.00 1.00 O ATOM 525 CB ASN A 37 11.345 13.554 -3.031 1.00 1.00 C ATOM 526 CG ASN A 37 12.494 12.556 -3.101 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.248 12.541 -4.195 1.00 1.00 O flip ATOM 528 ND2 ASN A 37 12.706 11.784 -2.174 1.00 1.00 N flip ATOM 0 H ASN A 37 10.155 15.887 -3.389 1.00 1.00 H new ATOM 0 HA ASN A 37 12.210 14.787 -1.525 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.564 13.155 -2.383 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.909 13.667 -4.023 1.00 1.00 H new ATOM 0 HD21 ASN A 37 12.116 11.811 -1.343 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.473 11.114 -2.234 1.00 1.00 H new ATOM 535 N TYR A 38 14.074 15.349 -3.238 1.00 1.00 N ATOM 536 CA TYR A 38 15.086 15.778 -4.191 1.00 1.00 C ATOM 537 C TYR A 38 15.144 14.780 -5.355 1.00 1.00 C ATOM 538 O TYR A 38 14.116 14.534 -5.992 1.00 1.00 O ATOM 539 CB TYR A 38 16.435 16.098 -3.517 1.00 1.00 C ATOM 540 CG TYR A 38 17.448 16.731 -4.467 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.067 17.839 -5.250 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.651 16.062 -4.768 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.777 18.154 -6.419 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.341 16.358 -5.957 1.00 1.00 C ATOM 545 CZ TYR A 38 18.869 17.366 -6.813 1.00 1.00 C ATOM 546 OH TYR A 38 19.463 17.568 -8.022 1.00 1.00 O ATOM 0 H TYR A 38 14.442 14.883 -2.409 1.00 1.00 H new ATOM 0 HA TYR A 38 14.804 16.737 -4.625 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.263 16.772 -2.678 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.856 15.180 -3.107 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.227 18.447 -4.950 1.00 1.00 H new ATOM 0 HD2 TYR A 38 19.043 15.322 -4.086 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.482 19.004 -7.016 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.235 15.809 -6.212 1.00 1.00 H new ATOM 0 HH TYR A 38 18.795 17.883 -8.666 1.00 1.00 H new ATOM 556 N VAL A 39 16.320 14.205 -5.635 1.00 1.00 N ATOM 557 CA VAL A 39 16.637 13.435 -6.834 1.00 1.00 C ATOM 558 C VAL A 39 16.643 14.410 -8.019 1.00 1.00 C ATOM 559 O VAL A 39 15.963 15.437 -7.994 1.00 1.00 O ATOM 560 CB VAL A 39 15.720 12.202 -7.007 1.00 1.00 C ATOM 561 CG1 VAL A 39 15.985 11.451 -8.319 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.941 11.228 -5.843 1.00 1.00 C ATOM 0 H VAL A 39 17.113 14.270 -4.997 1.00 1.00 H new ATOM 0 HA VAL A 39 17.627 12.986 -6.757 1.00 1.00 H new ATOM 0 HB VAL A 39 14.694 12.571 -7.025 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.314 10.595 -8.390 1.00 1.00 H new ATOM 0 HG12 VAL A 39 15.811 12.119 -9.162 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.018 11.105 -8.338 1.00 1.00 H new ATOM 0 HG21 VAL A 39 15.294 10.360 -5.967 1.00 1.00 H new ATOM 0 HG22 VAL A 39 16.982 10.906 -5.831 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.704 11.725 -4.902 1.00 1.00 H new ATOM 572 N PHE A 40 17.431 14.131 -9.056 1.00 1.00 N ATOM 573 CA PHE A 40 17.542 15.032 -10.196 1.00 1.00 C ATOM 574 C PHE A 40 16.154 15.304 -10.815 1.00 1.00 C ATOM 575 O PHE A 40 15.219 14.526 -10.602 1.00 1.00 O ATOM 576 CB PHE A 40 18.521 14.442 -11.225 1.00 1.00 C ATOM 577 CG PHE A 40 17.938 13.326 -12.070 1.00 1.00 C ATOM 578 CD1 PHE A 40 17.939 11.999 -11.600 1.00 1.00 C ATOM 579 CD2 PHE A 40 17.322 13.631 -13.300 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.297 10.991 -12.340 1.00 1.00 C ATOM 581 CE2 PHE A 40 16.682 12.622 -14.039 1.00 1.00 C ATOM 582 CZ PHE A 40 16.663 11.303 -13.554 1.00 1.00 C ATOM 0 H PHE A 40 18.001 13.288 -9.128 1.00 1.00 H new ATOM 0 HA PHE A 40 17.936 15.992 -9.862 1.00 1.00 H new ATOM 0 HB2 PHE A 40 18.863 15.240 -11.884 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.398 14.064 -10.700 1.00 1.00 H new ATOM 0 HD1 PHE A 40 18.433 11.755 -10.671 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.342 14.643 -13.676 1.00 1.00 H new ATOM 0 HE1 PHE A 40 17.291 9.975 -11.974 1.00 1.00 H new ATOM 0 HE2 PHE A 40 16.205 12.860 -14.979 1.00 1.00 H new ATOM 0 HZ PHE A 40 16.161 10.529 -14.115 1.00 1.00 H new ATOM 592 N PRO A 41 15.958 16.416 -11.537 1.00 1.00 N ATOM 593 CA PRO A 41 16.866 17.544 -11.639 1.00 1.00 C ATOM 594 C PRO A 41 16.729 18.421 -10.387 1.00 1.00 C ATOM 595 O PRO A 41 17.731 18.789 -9.775 1.00 1.00 O ATOM 596 CB PRO A 41 16.435 18.270 -12.916 1.00 1.00 C ATOM 597 CG PRO A 41 14.935 17.986 -13.028 1.00 1.00 C ATOM 598 CD PRO A 41 14.781 16.611 -12.370 1.00 1.00 C ATOM 0 HA PRO A 41 17.917 17.261 -11.694 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.633 19.340 -12.851 1.00 1.00 H new ATOM 0 HB3 PRO A 41 16.976 17.898 -13.786 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.344 18.745 -12.515 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.605 17.973 -14.067 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.871 16.567 -11.772 1.00 1.00 H new ATOM 0 HD3 PRO A 41 14.705 15.827 -13.123 1.00 1.00 H new ATOM 606 N ALA A 42 15.486 18.731 -10.003 1.00 1.00 N ATOM 607 CA ALA A 42 15.133 19.654 -8.935 1.00 1.00 C ATOM 608 C ALA A 42 14.180 18.979 -7.943 1.00 1.00 C ATOM 609 O ALA A 42 13.750 17.841 -8.153 1.00 1.00 O ATOM 610 CB ALA A 42 14.491 20.896 -9.560 1.00 1.00 C ATOM 0 H ALA A 42 14.666 18.323 -10.453 1.00 1.00 H new ATOM 0 HA ALA A 42 16.025 19.949 -8.382 1.00 1.00 H new ATOM 0 HB1 ALA A 42 14.219 21.600 -8.773 1.00 1.00 H new ATOM 0 HB2 ALA A 42 15.199 21.368 -10.241 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.597 20.605 -10.111 1.00 1.00 H new ATOM 616 N HIS A 43 13.816 19.710 -6.884 1.00 1.00 N ATOM 617 CA HIS A 43 12.892 19.235 -5.865 1.00 1.00 C ATOM 618 C HIS A 43 11.527 19.008 -6.505 1.00 1.00 C ATOM 619 O HIS A 43 10.951 19.920 -7.092 1.00 1.00 O ATOM 620 CB HIS A 43 12.787 20.259 -4.730 1.00 1.00 C ATOM 621 CG HIS A 43 13.995 20.249 -3.831 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.938 21.267 -3.814 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.436 19.329 -2.910 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.889 20.911 -2.934 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.644 19.734 -2.355 1.00 1.00 N ATOM 0 H HIS A 43 14.161 20.655 -6.714 1.00 1.00 H new ATOM 0 HA HIS A 43 13.257 18.298 -5.445 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.662 21.255 -5.154 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.896 20.050 -4.138 1.00 1.00 H new ATOM 0 HD2 HIS A 43 13.916 18.418 -2.653 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.759 21.513 -2.718 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.213 19.244 -1.664 1.00 1.00 H new ATOM 633 N LYS A 44 11.024 17.784 -6.385 1.00 1.00 N ATOM 634 CA LYS A 44 9.808 17.300 -7.023 1.00 1.00 C ATOM 635 C LYS A 44 8.834 16.841 -5.944 1.00 1.00 C ATOM 636 O LYS A 44 9.263 16.332 -4.908 1.00 1.00 O ATOM 637 CB LYS A 44 10.157 16.167 -7.998 1.00 1.00 C ATOM 638 CG LYS A 44 10.772 14.951 -7.284 1.00 1.00 C ATOM 639 CD LYS A 44 11.278 13.882 -8.259 1.00 1.00 C ATOM 640 CE LYS A 44 12.352 14.379 -9.241 1.00 1.00 C ATOM 641 NZ LYS A 44 13.406 15.177 -8.585 1.00 1.00 N ATOM 0 H LYS A 44 11.475 17.070 -5.813 1.00 1.00 H new ATOM 0 HA LYS A 44 9.332 18.095 -7.597 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.257 15.857 -8.529 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.857 16.538 -8.747 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.599 15.284 -6.656 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.027 14.509 -6.622 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.684 13.048 -7.687 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.432 13.497 -8.828 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.808 13.522 -9.737 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.878 14.981 -10.016 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.316 15.008 -9.060 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.166 16.187 -8.647 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.480 14.899 -7.585 1.00 1.00 H new ATOM 655 N CYS A 45 7.535 17.036 -6.171 1.00 1.00 N ATOM 656 CA CYS A 45 6.533 16.616 -5.204 1.00 1.00 C ATOM 657 C CYS A 45 6.482 15.088 -5.164 1.00 1.00 C ATOM 658 O CYS A 45 6.757 14.434 -6.169 1.00 1.00 O ATOM 659 CB CYS A 45 5.165 17.217 -5.569 1.00 1.00 C ATOM 660 SG CYS A 45 3.844 17.017 -4.342 1.00 1.00 S ATOM 0 H CYS A 45 7.159 17.478 -7.010 1.00 1.00 H new ATOM 0 HA CYS A 45 6.798 16.978 -4.211 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.299 18.282 -5.757 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.833 16.768 -6.505 1.00 1.00 H new ATOM 665 N ILE A 46 6.205 14.522 -3.993 1.00 1.00 N ATOM 666 CA ILE A 46 5.884 13.120 -3.793 1.00 1.00 C ATOM 667 C ILE A 46 4.670 13.151 -2.874 1.00 1.00 C ATOM 668 O ILE A 46 4.699 13.852 -1.859 1.00 1.00 O ATOM 669 CB ILE A 46 7.038 12.344 -3.129 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.334 12.280 -3.961 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.581 10.924 -2.760 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.259 11.455 -5.248 1.00 1.00 C ATOM 0 H ILE A 46 6.199 15.054 -3.123 1.00 1.00 H new ATOM 0 HA ILE A 46 5.702 12.611 -4.739 1.00 1.00 H new ATOM 0 HB ILE A 46 7.290 12.911 -2.233 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.628 13.297 -4.220 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.126 11.870 -3.334 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.406 10.387 -2.292 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.743 10.980 -2.065 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.269 10.396 -3.661 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.225 11.479 -5.752 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.002 10.424 -5.005 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.496 11.874 -5.905 1.00 1.00 H new ATOM 684 N CYS A 47 3.613 12.412 -3.211 1.00 1.00 N ATOM 685 CA CYS A 47 2.455 12.272 -2.346 1.00 1.00 C ATOM 686 C CYS A 47 2.154 10.796 -2.107 1.00 1.00 C ATOM 687 O CYS A 47 2.430 9.981 -2.987 1.00 1.00 O ATOM 688 CB CYS A 47 1.287 13.061 -2.915 1.00 1.00 C ATOM 689 SG CYS A 47 0.007 13.278 -1.679 1.00 1.00 S ATOM 0 H CYS A 47 3.541 11.898 -4.089 1.00 1.00 H new ATOM 0 HA CYS A 47 2.658 12.698 -1.363 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.634 14.035 -3.261 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.878 12.541 -3.782 1.00 1.00 H new ATOM 694 N TYR A 48 1.669 10.444 -0.908 1.00 1.00 N ATOM 695 CA TYR A 48 1.541 9.067 -0.442 1.00 1.00 C ATOM 696 C TYR A 48 0.075 8.697 -0.205 1.00 1.00 C ATOM 697 O TYR A 48 -0.621 9.366 0.563 1.00 1.00 O ATOM 698 CB TYR A 48 2.334 8.890 0.855 1.00 1.00 C ATOM 699 CG TYR A 48 3.827 9.122 0.752 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.346 10.431 0.707 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.708 8.026 0.805 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.733 10.636 0.618 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.092 8.233 0.702 1.00 1.00 C ATOM 704 CZ TYR A 48 6.597 9.531 0.532 1.00 1.00 C ATOM 705 OH TYR A 48 7.912 9.716 0.242 1.00 1.00 O ATOM 0 H TYR A 48 1.349 11.129 -0.224 1.00 1.00 H new ATOM 0 HA TYR A 48 1.938 8.406 -1.212 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.930 9.573 1.602 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.167 7.878 1.225 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.677 11.278 0.741 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.319 7.026 0.925 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.134 11.639 0.616 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.769 7.393 0.754 1.00 1.00 H new ATOM 0 HH TYR A 48 8.177 9.106 -0.478 1.00 1.00 H new ATOM 715 N PHE A 49 -0.386 7.613 -0.837 1.00 1.00 N ATOM 716 CA PHE A 49 -1.778 7.196 -0.855 1.00 1.00 C ATOM 717 C PHE A 49 -1.912 5.858 -0.117 1.00 1.00 C ATOM 718 O PHE A 49 -0.996 5.033 -0.177 1.00 1.00 O ATOM 719 CB PHE A 49 -2.259 7.062 -2.305 1.00 1.00 C ATOM 720 CG PHE A 49 -2.080 8.304 -3.163 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.792 8.717 -3.556 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.197 9.077 -3.537 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.612 9.955 -4.185 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.020 10.261 -4.276 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.723 10.712 -4.574 1.00 1.00 C ATOM 0 H PHE A 49 0.224 6.988 -1.364 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.395 7.942 -0.354 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.724 6.236 -2.774 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.316 6.794 -2.297 1.00 1.00 H new ATOM 0 HD1 PHE A 49 0.059 8.077 -3.372 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.191 8.760 -3.256 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.385 10.326 -4.370 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -3.879 10.822 -4.613 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.583 11.643 -5.103 1.00 1.00 H new ATOM 735 N PRO A 50 -3.049 5.626 0.560 1.00 1.00 N ATOM 736 CA PRO A 50 -3.312 4.447 1.369 1.00 1.00 C ATOM 737 C PRO A 50 -3.541 3.241 0.458 1.00 1.00 C ATOM 738 O PRO A 50 -4.662 2.841 0.157 1.00 1.00 O ATOM 739 CB PRO A 50 -4.557 4.802 2.182 1.00 1.00 C ATOM 740 CG PRO A 50 -5.331 5.719 1.231 1.00 1.00 C ATOM 741 CD PRO A 50 -4.214 6.486 0.520 1.00 1.00 C ATOM 0 HA PRO A 50 -2.484 4.178 2.025 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -5.133 3.916 2.448 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -4.302 5.307 3.113 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.943 5.151 0.530 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -6.002 6.388 1.770 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.493 6.717 -0.508 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -4.015 7.435 1.017 1.00 1.00 H new ATOM 749 N CYS A 51 -2.436 2.670 0.000 1.00 1.00 N ATOM 750 CA CYS A 51 -2.381 1.655 -1.039 1.00 1.00 C ATOM 751 C CYS A 51 -2.939 0.307 -0.580 1.00 1.00 C ATOM 752 O CYS A 51 -2.171 -0.639 -0.408 1.00 1.00 O ATOM 753 CB CYS A 51 -0.921 1.567 -1.469 1.00 1.00 C ATOM 754 SG CYS A 51 -0.579 0.749 -3.031 1.00 1.00 S ATOM 755 OXT CYS A 51 -4.283 0.244 -0.377 1.00 0.00 O ATOM 0 H CYS A 51 -1.513 2.913 0.359 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.018 1.931 -1.880 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -0.522 2.580 -1.523 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.368 1.048 -0.686 1.00 1.00 H new