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= 0.255 K(o=4.1,f=-7.8!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 147:sc= 2.16 (180deg=0.183) USER MOD Set 1.3: A 35 SER OG : rot 54:sc= 1.69 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.686 K(o=1.4,f=-1.7) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.7 K(o=1.4,f=-1.7!) USER MOD Single : A 8 SER OG : rot 51:sc= 0.242 USER MOD Single : A 10 THR OG1 : rot -82:sc= 1.19 USER MOD Single : A 12 SER OG : rot 74:sc= 0.611 USER MOD Single : A 17 ASN : amide:sc= 0.777 K(o=0.78,f=-7.3!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.706 F(o=-1.4,f=-0.71) USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= 2.68 (180deg=2.23) USER MOD Single : A 33 HIS : no HD1:sc= -0.0484 K(o=-0.048,f=-0.55) USER MOD Single : A 37 ASN : amide:sc= -0.267 K(o=-0.27,f=-3!) USER MOD Single : A 38 TYR OH : rot -15:sc= 1.22 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 136:sc= 3.02 (180deg=0.441) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 0.837 2.399 2.599 1.00 1.00 N ATOM 38 CA LEU A 3 1.018 3.406 1.566 1.00 1.00 C ATOM 39 C LEU A 3 1.689 2.866 0.300 1.00 1.00 C ATOM 40 O LEU A 3 2.314 1.801 0.309 1.00 1.00 O ATOM 41 CB LEU A 3 1.858 4.561 2.124 1.00 1.00 C ATOM 42 CG LEU A 3 1.203 5.310 3.296 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.243 6.214 3.973 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.018 6.156 2.833 1.00 1.00 C ATOM 0 HA LEU A 3 0.022 3.744 1.280 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.821 4.169 2.451 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.058 5.270 1.321 1.00 1.00 H new ATOM 0 HG LEU A 3 0.832 4.568 4.003 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.778 6.745 4.804 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.066 5.605 4.347 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.624 6.935 3.250 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.419 6.670 3.689 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.359 6.891 2.104 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.732 5.511 2.375 1.00 1.00 H new ATOM 56 N CYS A 4 1.556 3.642 -0.778 1.00 1.00 N ATOM 57 CA CYS A 4 2.262 3.552 -2.050 1.00 1.00 C ATOM 58 C CYS A 4 2.554 5.004 -2.426 1.00 1.00 C ATOM 59 O CYS A 4 1.704 5.870 -2.199 1.00 1.00 O ATOM 60 CB CYS A 4 1.417 2.923 -3.162 1.00 1.00 C ATOM 61 SG CYS A 4 0.980 1.183 -2.962 1.00 1.00 S ATOM 0 H CYS A 4 0.892 4.416 -0.779 1.00 1.00 H new ATOM 0 HA CYS A 4 3.146 2.923 -1.946 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.495 3.497 -3.255 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.957 3.032 -4.103 1.00 1.00 H new ATOM 66 N GLU A 5 3.746 5.279 -2.959 1.00 1.00 N ATOM 67 CA GLU A 5 4.136 6.626 -3.347 1.00 1.00 C ATOM 68 C GLU A 5 3.626 6.955 -4.752 1.00 1.00 C ATOM 69 O GLU A 5 3.524 6.073 -5.604 1.00 1.00 O ATOM 70 CB GLU A 5 5.656 6.804 -3.219 1.00 1.00 C ATOM 71 CG GLU A 5 6.475 5.912 -4.163 1.00 1.00 C ATOM 72 CD GLU A 5 7.968 6.124 -3.947 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.646 5.223 -3.464 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.459 7.341 -4.307 1.00 1.00 O ATOM 0 H GLU A 5 4.462 4.574 -3.131 1.00 1.00 H new ATOM 0 HA GLU A 5 3.670 7.339 -2.666 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.906 7.847 -3.414 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.950 6.593 -2.191 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.223 4.865 -3.992 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.217 6.137 -5.198 1.00 1.00 H new ATOM 82 N ARG A 6 3.329 8.232 -4.988 1.00 1.00 N ATOM 83 CA ARG A 6 2.981 8.813 -6.269 1.00 1.00 C ATOM 84 C ARG A 6 3.772 10.123 -6.383 1.00 1.00 C ATOM 85 O ARG A 6 3.702 10.934 -5.460 1.00 1.00 O ATOM 86 CB ARG A 6 1.469 9.101 -6.299 1.00 1.00 C ATOM 87 CG ARG A 6 1.004 9.735 -7.617 1.00 1.00 C ATOM 88 CD ARG A 6 0.906 8.744 -8.784 1.00 1.00 C ATOM 89 NE ARG A 6 0.628 9.480 -10.025 1.00 1.00 N ATOM 90 CZ ARG A 6 0.287 8.973 -11.217 1.00 1.00 C ATOM 91 NH1 ARG A 6 0.164 7.652 -11.380 1.00 1.00 N ATOM 92 NH2 ARG A 6 0.079 9.819 -12.231 1.00 1.00 N ATOM 0 H ARG A 6 3.327 8.925 -4.239 1.00 1.00 H new ATOM 0 HA ARG A 6 3.218 8.144 -7.096 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.925 8.171 -6.138 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.215 9.766 -5.473 1.00 1.00 H new ATOM 0 HG2 ARG A 6 0.029 10.196 -7.462 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.695 10.533 -7.888 1.00 1.00 H new ATOM 0 HD2 ARG A 6 1.837 8.185 -8.880 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.116 8.018 -8.594 1.00 1.00 H new ATOM 0 HE ARG A 6 0.704 10.496 -9.973 1.00 1.00 H new ATOM 0 HH11 ARG A 6 0.330 7.023 -10.594 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.096 7.272 -12.290 1.00 1.00 H new ATOM 0 HH21 ARG A 6 0.181 10.824 -12.086 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.182 9.460 -13.149 1.00 1.00 H new ATOM 106 N PRO A 7 4.517 10.355 -7.476 1.00 1.00 N ATOM 107 CA PRO A 7 5.104 11.653 -7.745 1.00 1.00 C ATOM 108 C PRO A 7 4.008 12.568 -8.308 1.00 1.00 C ATOM 109 O PRO A 7 3.259 13.190 -7.557 1.00 1.00 O ATOM 110 CB PRO A 7 6.265 11.373 -8.706 1.00 1.00 C ATOM 111 CG PRO A 7 5.851 10.098 -9.450 1.00 1.00 C ATOM 112 CD PRO A 7 4.917 9.375 -8.475 1.00 1.00 C ATOM 0 HA PRO A 7 5.495 12.174 -6.871 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.418 12.203 -9.396 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.201 11.231 -8.166 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.345 10.331 -10.387 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.717 9.485 -9.700 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.047 8.976 -8.996 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.424 8.530 -8.008 1.00 1.00 H new ATOM 120 N SER A 8 3.857 12.617 -9.634 1.00 1.00 N ATOM 121 CA SER A 8 2.855 13.430 -10.291 1.00 1.00 C ATOM 122 C SER A 8 1.470 12.816 -10.081 1.00 1.00 C ATOM 123 O SER A 8 0.981 12.062 -10.929 1.00 1.00 O ATOM 124 CB SER A 8 3.227 13.480 -11.776 1.00 1.00 C ATOM 125 OG SER A 8 3.545 12.168 -12.208 1.00 1.00 O ATOM 0 H SER A 8 4.438 12.084 -10.281 1.00 1.00 H new ATOM 0 HA SER A 8 2.823 14.439 -9.880 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.398 13.880 -12.360 1.00 1.00 H new ATOM 0 HB3 SER A 8 4.076 14.145 -11.931 1.00 1.00 H new ATOM 0 HG SER A 8 2.826 11.555 -11.949 1.00 1.00 H new ATOM 131 N GLY A 9 0.854 13.115 -8.937 1.00 1.00 N ATOM 132 CA GLY A 9 -0.541 12.819 -8.649 1.00 1.00 C ATOM 133 C GLY A 9 -1.328 14.059 -9.043 1.00 1.00 C ATOM 134 O GLY A 9 -1.786 14.174 -10.175 1.00 1.00 O ATOM 0 H GLY A 9 1.330 13.583 -8.166 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.878 11.949 -9.212 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.680 12.589 -7.593 1.00 1.00 H new ATOM 138 N THR A 10 -1.426 15.009 -8.114 1.00 1.00 N ATOM 139 CA THR A 10 -1.927 16.345 -8.379 1.00 1.00 C ATOM 140 C THR A 10 -0.735 17.141 -8.906 1.00 1.00 C ATOM 141 O THR A 10 -0.660 17.471 -10.092 1.00 1.00 O ATOM 142 CB THR A 10 -2.438 16.961 -7.065 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.621 16.526 -5.989 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.897 16.596 -6.788 1.00 1.00 C ATOM 0 H THR A 10 -1.153 14.863 -7.142 1.00 1.00 H new ATOM 0 HA THR A 10 -2.749 16.344 -9.095 1.00 1.00 H new ATOM 0 HB THR A 10 -2.385 18.045 -7.163 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.911 15.637 -5.697 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.215 17.053 -5.851 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.524 16.962 -7.601 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.993 15.513 -6.715 1.00 1.00 H new ATOM 152 N TRP A 11 0.204 17.421 -7.998 1.00 1.00 N ATOM 153 CA TRP A 11 1.357 18.281 -8.215 1.00 1.00 C ATOM 154 C TRP A 11 2.328 17.670 -9.231 1.00 1.00 C ATOM 155 O TRP A 11 3.394 17.157 -8.895 1.00 1.00 O ATOM 156 CB TRP A 11 2.020 18.587 -6.868 1.00 1.00 C ATOM 157 CG TRP A 11 2.903 19.797 -6.849 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.957 20.030 -7.664 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.822 20.962 -5.975 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.499 21.262 -7.387 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.856 21.871 -6.336 1.00 1.00 C ATOM 162 CE3 TRP A 11 1.984 21.345 -4.908 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.059 23.087 -5.674 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.245 22.513 -4.171 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.274 23.385 -4.554 1.00 1.00 C ATOM 0 H TRP A 11 0.175 17.036 -7.054 1.00 1.00 H new ATOM 0 HA TRP A 11 1.030 19.225 -8.651 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.239 18.716 -6.118 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.611 17.722 -6.568 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.319 19.349 -8.420 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.281 21.673 -7.897 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.131 20.733 -4.654 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.808 23.783 -6.021 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.647 22.741 -3.301 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.461 24.285 -3.986 1.00 1.00 H new ATOM 176 N SER A 12 1.961 17.758 -10.503 1.00 1.00 N ATOM 177 CA SER A 12 2.711 17.197 -11.607 1.00 1.00 C ATOM 178 C SER A 12 3.715 18.226 -12.121 1.00 1.00 C ATOM 179 O SER A 12 3.601 18.694 -13.251 1.00 1.00 O ATOM 180 CB SER A 12 1.706 16.753 -12.674 1.00 1.00 C ATOM 181 OG SER A 12 0.759 15.881 -12.076 1.00 1.00 O ATOM 0 H SER A 12 1.109 18.236 -10.798 1.00 1.00 H new ATOM 0 HA SER A 12 3.293 16.328 -11.302 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.203 17.620 -13.102 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.221 16.248 -13.491 1.00 1.00 H new ATOM 0 HG SER A 12 0.147 16.399 -11.513 1.00 1.00 H new ATOM 187 N GLY A 13 4.693 18.590 -11.285 1.00 1.00 N ATOM 188 CA GLY A 13 5.683 19.597 -11.638 1.00 1.00 C ATOM 189 C GLY A 13 6.732 19.758 -10.540 1.00 1.00 C ATOM 190 O GLY A 13 6.749 18.994 -9.574 1.00 1.00 O ATOM 0 H GLY A 13 4.815 18.195 -10.353 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.171 19.317 -12.571 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.187 20.552 -11.812 1.00 1.00 H new ATOM 194 N VAL A 14 7.606 20.758 -10.700 1.00 1.00 N ATOM 195 CA VAL A 14 8.651 21.087 -9.735 1.00 1.00 C ATOM 196 C VAL A 14 7.991 21.374 -8.383 1.00 1.00 C ATOM 197 O VAL A 14 6.961 22.040 -8.342 1.00 1.00 O ATOM 198 CB VAL A 14 9.480 22.282 -10.242 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.593 22.677 -9.260 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.129 21.965 -11.598 1.00 1.00 C ATOM 0 H VAL A 14 7.604 21.368 -11.517 1.00 1.00 H new ATOM 0 HA VAL A 14 9.340 20.251 -9.613 1.00 1.00 H new ATOM 0 HB VAL A 14 8.782 23.113 -10.341 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.149 23.524 -9.662 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.152 22.954 -8.303 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.269 21.834 -9.118 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.709 22.825 -11.934 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.787 21.102 -11.494 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.352 21.743 -12.330 1.00 1.00 H new ATOM 210 N CYS A 15 8.584 20.922 -7.273 1.00 1.00 N ATOM 211 CA CYS A 15 7.904 20.935 -5.977 1.00 1.00 C ATOM 212 C CYS A 15 7.775 22.332 -5.384 1.00 1.00 C ATOM 213 O CYS A 15 6.811 22.595 -4.673 1.00 1.00 O ATOM 214 CB CYS A 15 8.618 20.038 -4.952 1.00 1.00 C ATOM 215 SG CYS A 15 9.669 20.902 -3.754 1.00 1.00 S ATOM 0 H CYS A 15 9.531 20.544 -7.248 1.00 1.00 H new ATOM 0 HA CYS A 15 6.904 20.550 -6.179 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.865 19.471 -4.405 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.231 19.316 -5.492 1.00 1.00 H new ATOM 220 N GLY A 16 8.778 23.194 -5.566 1.00 1.00 N ATOM 221 CA GLY A 16 8.817 24.506 -4.930 1.00 1.00 C ATOM 222 C GLY A 16 9.078 24.460 -3.414 1.00 1.00 C ATOM 223 O GLY A 16 9.901 25.225 -2.919 1.00 1.00 O ATOM 0 H GLY A 16 9.585 22.999 -6.159 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.595 25.105 -5.404 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.869 25.014 -5.110 1.00 1.00 H new ATOM 227 N ASN A 17 8.384 23.594 -2.665 1.00 1.00 N ATOM 228 CA ASN A 17 8.372 23.597 -1.205 1.00 1.00 C ATOM 229 C ASN A 17 7.614 22.387 -0.633 1.00 1.00 C ATOM 230 O ASN A 17 6.510 22.073 -1.079 1.00 1.00 O ATOM 231 CB ASN A 17 7.710 24.889 -0.706 1.00 1.00 C ATOM 232 CG ASN A 17 7.517 24.855 0.804 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.436 24.538 1.285 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.569 25.140 1.564 1.00 1.00 N ATOM 0 H ASN A 17 7.805 22.858 -3.070 1.00 1.00 H new ATOM 0 HA ASN A 17 9.405 23.537 -0.863 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.326 25.746 -0.978 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.746 25.021 -1.197 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.490 25.098 2.580 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.455 25.401 1.131 1.00 1.00 H new ATOM 241 N ASN A 18 8.193 21.744 0.393 1.00 1.00 N ATOM 242 CA ASN A 18 7.622 20.610 1.109 1.00 1.00 C ATOM 243 C ASN A 18 6.192 20.856 1.566 1.00 1.00 C ATOM 244 O ASN A 18 5.283 20.116 1.208 1.00 1.00 O ATOM 245 CB ASN A 18 8.489 20.302 2.335 1.00 1.00 C ATOM 246 CG ASN A 18 8.028 19.005 2.985 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.019 18.954 3.684 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.735 17.915 2.729 1.00 1.00 N ATOM 0 H ASN A 18 9.107 22.016 0.755 1.00 1.00 H new ATOM 0 HA ASN A 18 7.602 19.769 0.416 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.535 20.219 2.040 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.424 21.121 3.052 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.444 17.016 3.114 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.570 17.974 2.147 1.00 1.00 H new ATOM 255 N ASN A 19 6.025 21.861 2.422 1.00 1.00 N ATOM 256 CA ASN A 19 4.748 22.181 3.045 1.00 1.00 C ATOM 257 C ASN A 19 3.655 22.410 2.003 1.00 1.00 C ATOM 258 O ASN A 19 2.562 21.867 2.132 1.00 1.00 O ATOM 259 CB ASN A 19 4.870 23.377 3.991 1.00 1.00 C ATOM 260 CG ASN A 19 3.522 23.653 4.650 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.102 22.914 5.533 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.825 24.701 4.220 1.00 1.00 N ATOM 0 H ASN A 19 6.783 22.482 2.704 1.00 1.00 H new ATOM 0 HA ASN A 19 4.456 21.317 3.642 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.623 23.175 4.753 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.203 24.256 3.439 1.00 1.00 H new ATOM 0 HD21 ASN A 19 1.913 24.909 4.627 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.202 25.297 3.483 1.00 1.00 H new ATOM 269 N ALA A 20 3.945 23.201 0.968 1.00 1.00 N ATOM 270 CA ALA A 20 2.990 23.426 -0.106 1.00 1.00 C ATOM 271 C ALA A 20 2.626 22.101 -0.778 1.00 1.00 C ATOM 272 O ALA A 20 1.445 21.763 -0.855 1.00 1.00 O ATOM 273 CB ALA A 20 3.537 24.436 -1.116 1.00 1.00 C ATOM 0 H ALA A 20 4.832 23.693 0.856 1.00 1.00 H new ATOM 0 HA ALA A 20 2.079 23.849 0.318 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.806 24.589 -1.910 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.731 25.384 -0.614 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.464 24.056 -1.545 1.00 1.00 H new ATOM 279 N CYS A 21 3.638 21.355 -1.241 1.00 1.00 N ATOM 280 CA CYS A 21 3.458 20.050 -1.879 1.00 1.00 C ATOM 281 C CYS A 21 2.544 19.151 -1.041 1.00 1.00 C ATOM 282 O CYS A 21 1.503 18.685 -1.507 1.00 1.00 O ATOM 283 CB CYS A 21 4.829 19.397 -2.107 1.00 1.00 C ATOM 284 SG CYS A 21 4.844 17.589 -2.237 1.00 1.00 S ATOM 0 H CYS A 21 4.614 21.646 -1.181 1.00 1.00 H new ATOM 0 HA CYS A 21 2.973 20.190 -2.845 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.257 19.810 -3.021 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.487 19.687 -1.288 1.00 1.00 H new ATOM 289 N LYS A 22 2.936 18.955 0.220 1.00 1.00 N ATOM 290 CA LYS A 22 2.204 18.212 1.229 1.00 1.00 C ATOM 291 C LYS A 22 0.753 18.664 1.272 1.00 1.00 C ATOM 292 O LYS A 22 -0.153 17.864 1.026 1.00 1.00 O ATOM 293 CB LYS A 22 2.888 18.447 2.585 1.00 1.00 C ATOM 294 CG LYS A 22 2.182 17.760 3.766 1.00 1.00 C ATOM 295 CD LYS A 22 2.746 18.166 5.142 1.00 1.00 C ATOM 296 CE LYS A 22 4.255 18.456 5.193 1.00 1.00 C ATOM 297 NZ LYS A 22 5.088 17.323 4.754 1.00 1.00 N ATOM 0 H LYS A 22 3.815 19.331 0.575 1.00 1.00 H new ATOM 0 HA LYS A 22 2.209 17.148 0.991 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.916 18.088 2.530 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.935 19.519 2.776 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.119 18.000 3.733 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.268 16.679 3.652 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.214 19.054 5.483 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.525 17.369 5.852 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.472 19.320 4.565 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.531 18.725 6.213 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.944 17.683 4.285 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.359 16.751 5.579 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.550 16.734 4.087 1.00 1.00 H new ATOM 311 N ASN A 23 0.551 19.931 1.645 1.00 1.00 N ATOM 312 CA ASN A 23 -0.772 20.483 1.860 1.00 1.00 C ATOM 313 C ASN A 23 -1.607 20.223 0.621 1.00 1.00 C ATOM 314 O ASN A 23 -2.589 19.494 0.694 1.00 1.00 O ATOM 315 CB ASN A 23 -0.702 21.988 2.163 1.00 1.00 C ATOM 316 CG ASN A 23 -2.048 22.697 1.960 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.108 22.203 2.338 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.027 23.869 1.331 1.00 1.00 N ATOM 0 H ASN A 23 1.307 20.597 1.804 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.231 20.003 2.724 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.372 22.132 3.192 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.047 22.449 1.520 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.898 24.370 1.157 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.140 24.267 1.023 1.00 1.00 H new ATOM 325 N GLN A 24 -1.203 20.789 -0.517 1.00 1.00 N ATOM 326 CA GLN A 24 -1.988 20.677 -1.732 1.00 1.00 C ATOM 327 C GLN A 24 -2.324 19.222 -2.029 1.00 1.00 C ATOM 328 O GLN A 24 -3.482 18.934 -2.320 1.00 1.00 O ATOM 329 CB GLN A 24 -1.293 21.351 -2.915 1.00 1.00 C ATOM 330 CG GLN A 24 -1.291 22.877 -2.740 1.00 1.00 C ATOM 331 CD GLN A 24 -0.746 23.663 -3.931 1.00 1.00 C ATOM 332 OE1 GLN A 24 -0.766 23.099 -5.135 1.00 1.00 O flip ATOM 333 NE2 GLN A 24 -0.294 24.790 -3.765 1.00 1.00 N flip ATOM 0 H GLN A 24 -0.341 21.325 -0.616 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.927 21.207 -1.573 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.269 20.987 -2.998 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.801 21.086 -3.842 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.311 23.206 -2.543 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.700 23.126 -1.859 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.288 25.205 -2.833 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.076 25.313 -4.559 1.00 1.00 H new ATOM 342 N CYS A 25 -1.364 18.299 -1.908 1.00 1.00 N ATOM 343 CA CYS A 25 -1.695 16.901 -2.130 1.00 1.00 C ATOM 344 C CYS A 25 -2.829 16.427 -1.220 1.00 1.00 C ATOM 345 O CYS A 25 -3.889 16.047 -1.711 1.00 1.00 O ATOM 346 CB CYS A 25 -0.504 15.974 -1.938 1.00 1.00 C ATOM 347 SG CYS A 25 -1.043 14.309 -2.371 1.00 1.00 S ATOM 0 H CYS A 25 -0.391 18.489 -1.667 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.015 16.850 -3.171 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.329 16.284 -2.568 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.153 16.008 -0.907 1.00 1.00 H new ATOM 352 N ILE A 26 -2.607 16.427 0.098 1.00 1.00 N ATOM 353 CA ILE A 26 -3.538 15.794 1.033 1.00 1.00 C ATOM 354 C ILE A 26 -4.835 16.608 1.176 1.00 1.00 C ATOM 355 O ILE A 26 -5.860 16.109 1.655 1.00 1.00 O ATOM 356 CB ILE A 26 -2.838 15.522 2.382 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.655 16.798 3.222 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.490 14.820 2.155 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.835 16.560 4.496 1.00 1.00 C ATOM 0 H ILE A 26 -1.794 16.857 0.539 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.841 14.828 0.630 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.491 14.862 2.954 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.163 17.559 2.616 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.634 17.192 3.494 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.009 14.636 3.116 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.655 13.872 1.644 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.848 15.454 1.544 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.739 17.495 5.047 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.338 15.821 5.120 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.844 16.194 4.228 1.00 1.00 H new ATOM 371 N ASN A 27 -4.794 17.865 0.729 1.00 1.00 N ATOM 372 CA ASN A 27 -5.918 18.781 0.727 1.00 1.00 C ATOM 373 C ASN A 27 -6.784 18.498 -0.499 1.00 1.00 C ATOM 374 O ASN A 27 -7.948 18.129 -0.344 1.00 1.00 O ATOM 375 CB ASN A 27 -5.357 20.204 0.774 1.00 1.00 C ATOM 376 CG ASN A 27 -6.385 21.295 1.015 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.545 21.178 0.637 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.945 22.375 1.654 1.00 1.00 N ATOM 0 H ASN A 27 -3.944 18.280 0.347 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.565 18.654 1.595 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.605 20.255 1.561 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.848 20.408 -0.168 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.582 23.148 1.847 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.971 22.430 1.951 1.00 1.00 H new ATOM 385 N LEU A 28 -6.215 18.586 -1.707 1.00 1.00 N ATOM 386 CA LEU A 28 -6.945 18.342 -2.943 1.00 1.00 C ATOM 387 C LEU A 28 -7.278 16.853 -3.079 1.00 1.00 C ATOM 388 O LEU A 28 -8.455 16.498 -3.084 1.00 1.00 O ATOM 389 CB LEU A 28 -6.163 18.856 -4.162 1.00 1.00 C ATOM 390 CG LEU A 28 -6.328 20.364 -4.424 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.905 21.248 -3.244 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.501 20.744 -5.656 1.00 1.00 C ATOM 0 H LEU A 28 -5.234 18.829 -1.848 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.882 18.897 -2.904 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.105 18.636 -4.020 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.487 18.307 -5.046 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.392 20.543 -4.580 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.050 22.296 -3.504 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.510 21.004 -2.371 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.853 21.073 -3.017 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.610 21.811 -5.852 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.451 20.513 -5.475 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.853 20.179 -6.519 1.00 1.00 H new ATOM 404 N GLU A 29 -6.270 15.974 -3.161 1.00 1.00 N ATOM 405 CA GLU A 29 -6.528 14.536 -3.177 1.00 1.00 C ATOM 406 C GLU A 29 -6.542 14.044 -1.728 1.00 1.00 C ATOM 407 O GLU A 29 -6.379 14.834 -0.803 1.00 1.00 O ATOM 408 CB GLU A 29 -5.622 13.783 -4.172 1.00 1.00 C ATOM 409 CG GLU A 29 -4.098 13.884 -4.007 1.00 1.00 C ATOM 410 CD GLU A 29 -3.367 13.330 -5.226 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.327 13.866 -5.610 1.00 1.00 O ATOM 412 OE2 GLU A 29 -3.947 12.262 -5.838 1.00 1.00 O ATOM 0 H GLU A 29 -5.285 16.232 -3.216 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.513 14.308 -3.585 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.890 12.727 -4.128 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.870 14.133 -5.174 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.816 14.926 -3.854 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.790 13.336 -3.116 1.00 1.00 H new ATOM 420 N LYS A 30 -6.858 12.770 -1.502 1.00 1.00 N ATOM 421 CA LYS A 30 -7.158 12.205 -0.183 1.00 1.00 C ATOM 422 C LYS A 30 -6.053 11.333 0.414 1.00 1.00 C ATOM 423 O LYS A 30 -6.337 10.481 1.254 1.00 1.00 O ATOM 424 CB LYS A 30 -8.579 11.629 -0.159 1.00 1.00 C ATOM 425 CG LYS A 30 -9.592 12.793 -0.168 1.00 1.00 C ATOM 426 CD LYS A 30 -9.663 13.537 1.187 1.00 1.00 C ATOM 427 CE LYS A 30 -9.701 15.073 1.061 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.396 15.685 0.715 1.00 1.00 N ATOM 0 H LYS A 30 -6.915 12.081 -2.252 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.159 13.023 0.537 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.739 10.984 -1.023 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.721 11.013 0.729 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.319 13.500 -0.952 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.580 12.407 -0.417 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.551 13.205 1.725 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.800 13.254 1.790 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.431 15.346 0.299 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.050 15.495 2.003 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.537 16.685 0.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.754 15.618 1.530 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.981 15.182 -0.095 1.00 1.00 H new ATOM 442 N ALA A 31 -4.843 11.451 -0.138 1.00 1.00 N ATOM 443 CA ALA A 31 -3.578 10.914 0.364 1.00 1.00 C ATOM 444 C ALA A 31 -3.390 10.998 1.897 1.00 1.00 C ATOM 445 O ALA A 31 -4.253 11.480 2.629 1.00 1.00 O ATOM 446 CB ALA A 31 -2.486 11.738 -0.322 1.00 1.00 C ATOM 0 H ALA A 31 -4.713 11.962 -1.011 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.545 9.847 0.142 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.507 11.390 0.007 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.568 11.622 -1.403 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.605 12.789 -0.060 1.00 1.00 H new ATOM 452 N ARG A 32 -2.243 10.526 2.409 1.00 1.00 N ATOM 453 CA ARG A 32 -1.899 10.654 3.829 1.00 1.00 C ATOM 454 C ARG A 32 -0.724 11.600 4.029 1.00 1.00 C ATOM 455 O ARG A 32 -0.858 12.612 4.710 1.00 1.00 O ATOM 456 CB ARG A 32 -1.559 9.290 4.445 1.00 1.00 C ATOM 457 CG ARG A 32 -2.737 8.317 4.448 1.00 1.00 C ATOM 458 CD ARG A 32 -3.797 8.674 5.497 1.00 1.00 C ATOM 459 NE ARG A 32 -5.029 7.925 5.232 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.927 8.236 4.288 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.836 9.389 3.616 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.889 7.354 4.009 1.00 1.00 N ATOM 0 H ARG A 32 -1.534 10.048 1.853 1.00 1.00 H new ATOM 0 HA ARG A 32 -2.775 11.063 4.332 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -0.731 8.846 3.892 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.216 9.437 5.469 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.198 8.308 3.460 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -2.369 7.308 4.638 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -3.427 8.441 6.495 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.999 9.745 5.473 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.216 7.106 5.810 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.078 10.040 3.821 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.525 9.617 2.899 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -6.928 6.467 4.511 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -7.585 7.567 3.294 1.00 1.00 H new ATOM 476 N HIS A 33 0.443 11.226 3.505 1.00 1.00 N ATOM 477 CA HIS A 33 1.648 12.033 3.605 1.00 1.00 C ATOM 478 C HIS A 33 1.920 12.667 2.253 1.00 1.00 C ATOM 479 O HIS A 33 1.516 12.134 1.222 1.00 1.00 O ATOM 480 CB HIS A 33 2.854 11.170 3.999 1.00 1.00 C ATOM 481 CG HIS A 33 2.809 10.611 5.392 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.759 9.839 5.859 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.720 10.648 6.420 1.00 1.00 C ATOM 484 CE1 HIS A 33 2.052 9.479 7.118 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.239 9.942 7.520 1.00 1.00 N ATOM 0 H HIS A 33 0.574 10.351 2.998 1.00 1.00 H new ATOM 0 HA HIS A 33 1.500 12.795 4.370 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.935 10.342 3.294 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.759 11.768 3.893 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.674 11.153 6.381 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.400 8.881 7.738 1.00 1.00 H new ATOM 0 HE2 HIS A 33 3.690 9.809 8.425 1.00 1.00 H new ATOM 493 N GLY A 34 2.669 13.766 2.274 1.00 1.00 N ATOM 494 CA GLY A 34 3.225 14.380 1.094 1.00 1.00 C ATOM 495 C GLY A 34 4.421 15.200 1.536 1.00 1.00 C ATOM 496 O GLY A 34 4.487 15.608 2.702 1.00 1.00 O ATOM 0 H GLY A 34 2.906 14.258 3.136 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.525 13.622 0.371 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.485 15.013 0.604 1.00 1.00 H new ATOM 500 N SER A 35 5.406 15.354 0.656 1.00 1.00 N ATOM 501 CA SER A 35 6.664 16.010 0.950 1.00 1.00 C ATOM 502 C SER A 35 7.441 16.186 -0.343 1.00 1.00 C ATOM 503 O SER A 35 7.291 15.423 -1.293 1.00 1.00 O ATOM 504 CB SER A 35 7.482 15.191 1.961 1.00 1.00 C ATOM 505 OG SER A 35 7.108 15.579 3.269 1.00 1.00 O ATOM 0 H SER A 35 5.344 15.015 -0.304 1.00 1.00 H new ATOM 0 HA SER A 35 6.467 16.985 1.395 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.302 14.126 1.817 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.548 15.358 1.808 1.00 1.00 H new ATOM 0 HG SER A 35 6.137 15.494 3.370 1.00 1.00 H new ATOM 511 N CYS A 36 8.280 17.213 -0.360 1.00 1.00 N ATOM 512 CA CYS A 36 9.146 17.506 -1.478 1.00 1.00 C ATOM 513 C CYS A 36 10.417 16.672 -1.373 1.00 1.00 C ATOM 514 O CYS A 36 11.040 16.652 -0.314 1.00 1.00 O ATOM 515 CB CYS A 36 9.492 18.984 -1.454 1.00 1.00 C ATOM 516 SG CYS A 36 10.665 19.395 -2.740 1.00 1.00 S ATOM 0 H CYS A 36 8.374 17.870 0.415 1.00 1.00 H new ATOM 0 HA CYS A 36 8.642 17.263 -2.414 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.585 19.575 -1.583 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.908 19.247 -0.481 1.00 1.00 H new ATOM 521 N ASN A 37 10.799 16.004 -2.462 1.00 1.00 N ATOM 522 CA ASN A 37 12.067 15.301 -2.599 1.00 1.00 C ATOM 523 C ASN A 37 12.957 16.089 -3.558 1.00 1.00 C ATOM 524 O ASN A 37 12.441 16.813 -4.410 1.00 1.00 O ATOM 525 CB ASN A 37 11.790 13.900 -3.158 1.00 1.00 C ATOM 526 CG ASN A 37 13.063 13.194 -3.607 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.195 12.821 -4.766 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.027 13.038 -2.701 1.00 1.00 N ATOM 0 H ASN A 37 10.215 15.938 -3.295 1.00 1.00 H new ATOM 0 HA ASN A 37 12.569 15.210 -1.636 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.293 13.299 -2.396 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.103 13.977 -4.001 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.908 12.596 -2.964 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.884 13.360 -1.744 1.00 1.00 H new ATOM 535 N TYR A 38 14.284 15.961 -3.428 1.00 1.00 N ATOM 536 CA TYR A 38 15.190 16.484 -4.438 1.00 1.00 C ATOM 537 C TYR A 38 15.311 15.461 -5.570 1.00 1.00 C ATOM 538 O TYR A 38 14.347 15.275 -6.308 1.00 1.00 O ATOM 539 CB TYR A 38 16.535 16.956 -3.856 1.00 1.00 C ATOM 540 CG TYR A 38 17.474 17.514 -4.922 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.994 18.474 -5.835 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.703 16.874 -5.185 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.663 18.696 -7.050 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.358 17.080 -6.412 1.00 1.00 C ATOM 545 CZ TYR A 38 18.815 17.959 -7.363 1.00 1.00 C ATOM 546 OH TYR A 38 19.400 18.083 -8.588 1.00 1.00 O ATOM 0 H TYR A 38 14.742 15.504 -2.640 1.00 1.00 H new ATOM 0 HA TYR A 38 14.772 17.398 -4.860 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.351 17.722 -3.102 1.00 1.00 H new ATOM 0 HB3 TYR A 38 17.021 16.121 -3.351 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.106 19.042 -5.599 1.00 1.00 H new ATOM 0 HD2 TYR A 38 19.142 16.224 -4.442 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.290 19.435 -7.744 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.281 16.561 -6.624 1.00 1.00 H new ATOM 0 HH TYR A 38 18.779 18.525 -9.204 1.00 1.00 H new ATOM 556 N VAL A 39 16.467 14.799 -5.708 1.00 1.00 N ATOM 557 CA VAL A 39 16.840 13.967 -6.850 1.00 1.00 C ATOM 558 C VAL A 39 16.882 14.830 -8.124 1.00 1.00 C ATOM 559 O VAL A 39 16.170 15.824 -8.250 1.00 1.00 O ATOM 560 CB VAL A 39 15.942 12.714 -6.961 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.291 11.844 -8.177 1.00 1.00 C ATOM 562 CG2 VAL A 39 16.097 11.850 -5.703 1.00 1.00 C ATOM 0 H VAL A 39 17.196 14.833 -4.995 1.00 1.00 H new ATOM 0 HA VAL A 39 17.845 13.571 -6.703 1.00 1.00 H new ATOM 0 HB VAL A 39 14.919 13.073 -7.073 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.630 10.978 -8.206 1.00 1.00 H new ATOM 0 HG12 VAL A 39 16.166 12.427 -9.089 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.325 11.509 -8.100 1.00 1.00 H new ATOM 0 HG21 VAL A 39 15.462 10.968 -5.787 1.00 1.00 H new ATOM 0 HG22 VAL A 39 17.137 11.540 -5.601 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.803 12.427 -4.827 1.00 1.00 H new ATOM 572 N PHE A 40 17.726 14.466 -9.089 1.00 1.00 N ATOM 573 CA PHE A 40 17.818 15.210 -10.340 1.00 1.00 C ATOM 574 C PHE A 40 16.445 15.261 -11.040 1.00 1.00 C ATOM 575 O PHE A 40 15.569 14.439 -10.751 1.00 1.00 O ATOM 576 CB PHE A 40 18.896 14.574 -11.234 1.00 1.00 C ATOM 577 CG PHE A 40 18.459 13.297 -11.925 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.572 12.056 -11.271 1.00 1.00 C ATOM 579 CD2 PHE A 40 17.866 13.363 -13.202 1.00 1.00 C ATOM 580 CE1 PHE A 40 18.061 10.894 -11.874 1.00 1.00 C ATOM 581 CE2 PHE A 40 17.358 12.200 -13.804 1.00 1.00 C ATOM 582 CZ PHE A 40 17.448 10.968 -13.136 1.00 1.00 C ATOM 0 H PHE A 40 18.353 13.663 -9.027 1.00 1.00 H new ATOM 0 HA PHE A 40 18.110 16.240 -10.135 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.197 15.298 -11.991 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.776 14.362 -10.627 1.00 1.00 H new ATOM 0 HD1 PHE A 40 19.052 11.997 -10.305 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.802 14.309 -13.718 1.00 1.00 H new ATOM 0 HE1 PHE A 40 18.140 9.944 -11.367 1.00 1.00 H new ATOM 0 HE2 PHE A 40 16.899 12.253 -14.780 1.00 1.00 H new ATOM 0 HZ PHE A 40 17.045 10.076 -13.593 1.00 1.00 H new ATOM 592 N PRO A 41 16.189 16.234 -11.925 1.00 1.00 N ATOM 593 CA PRO A 41 17.000 17.414 -12.164 1.00 1.00 C ATOM 594 C PRO A 41 16.733 18.447 -11.062 1.00 1.00 C ATOM 595 O PRO A 41 17.670 19.020 -10.510 1.00 1.00 O ATOM 596 CB PRO A 41 16.565 17.906 -13.546 1.00 1.00 C ATOM 597 CG PRO A 41 15.098 17.484 -13.650 1.00 1.00 C ATOM 598 CD PRO A 41 15.039 16.200 -12.817 1.00 1.00 C ATOM 0 HA PRO A 41 18.073 17.222 -12.143 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.676 18.986 -13.637 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.166 17.456 -14.336 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.430 18.250 -13.256 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.803 17.306 -14.684 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.110 16.148 -12.250 1.00 1.00 H new ATOM 0 HD3 PRO A 41 15.071 15.319 -13.458 1.00 1.00 H new ATOM 606 N ALA A 42 15.455 18.662 -10.734 1.00 1.00 N ATOM 607 CA ALA A 42 14.977 19.683 -9.814 1.00 1.00 C ATOM 608 C ALA A 42 14.092 19.040 -8.746 1.00 1.00 C ATOM 609 O ALA A 42 13.761 17.855 -8.835 1.00 1.00 O ATOM 610 CB ALA A 42 14.198 20.739 -10.607 1.00 1.00 C ATOM 0 H ALA A 42 14.697 18.101 -11.123 1.00 1.00 H new ATOM 0 HA ALA A 42 15.818 20.164 -9.314 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.835 21.510 -9.927 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.853 21.191 -11.352 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.352 20.268 -11.107 1.00 1.00 H new ATOM 616 N HIS A 43 13.675 19.834 -7.758 1.00 1.00 N ATOM 617 CA HIS A 43 12.857 19.357 -6.656 1.00 1.00 C ATOM 618 C HIS A 43 11.505 18.879 -7.175 1.00 1.00 C ATOM 619 O HIS A 43 10.919 19.529 -8.035 1.00 1.00 O ATOM 620 CB HIS A 43 12.663 20.483 -5.638 1.00 1.00 C ATOM 621 CG HIS A 43 13.907 20.789 -4.850 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.209 20.134 -3.665 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.952 21.656 -5.064 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.383 20.621 -3.229 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.892 21.544 -4.046 1.00 1.00 N ATOM 0 H HIS A 43 13.899 20.828 -7.705 1.00 1.00 H new ATOM 0 HA HIS A 43 13.359 18.519 -6.172 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.340 21.384 -6.159 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.863 20.209 -4.950 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.032 22.329 -5.905 1.00 1.00 H new ATOM 0 HE1 HIS A 43 15.862 20.300 -2.316 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.771 22.052 -3.947 1.00 1.00 H new ATOM 633 N LYS A 44 11.005 17.755 -6.657 1.00 1.00 N ATOM 634 CA LYS A 44 9.805 17.085 -7.140 1.00 1.00 C ATOM 635 C LYS A 44 8.912 16.717 -5.953 1.00 1.00 C ATOM 636 O LYS A 44 9.398 16.239 -4.928 1.00 1.00 O ATOM 637 CB LYS A 44 10.211 15.871 -7.993 1.00 1.00 C ATOM 638 CG LYS A 44 11.116 14.887 -7.235 1.00 1.00 C ATOM 639 CD LYS A 44 11.674 13.768 -8.126 1.00 1.00 C ATOM 640 CE LYS A 44 12.544 14.231 -9.305 1.00 1.00 C ATOM 641 NZ LYS A 44 13.614 15.163 -8.903 1.00 1.00 N ATOM 0 H LYS A 44 11.439 17.276 -5.868 1.00 1.00 H new ATOM 0 HA LYS A 44 9.221 17.745 -7.781 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.313 15.350 -8.325 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.728 16.218 -8.888 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.946 15.436 -6.790 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.552 14.442 -6.415 1.00 1.00 H new ATOM 0 HD2 LYS A 44 12.264 13.093 -7.505 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.838 13.190 -8.519 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.990 13.359 -9.784 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.910 14.714 -10.049 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.502 14.897 -9.375 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.352 16.131 -9.178 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.744 15.119 -7.872 1.00 1.00 H new ATOM 655 N CYS A 45 7.611 16.995 -6.071 1.00 1.00 N ATOM 656 CA CYS A 45 6.640 16.699 -5.025 1.00 1.00 C ATOM 657 C CYS A 45 6.347 15.200 -5.015 1.00 1.00 C ATOM 658 O CYS A 45 6.027 14.639 -6.062 1.00 1.00 O ATOM 659 CB CYS A 45 5.358 17.499 -5.270 1.00 1.00 C ATOM 660 SG CYS A 45 4.021 17.159 -4.098 1.00 1.00 S ATOM 0 H CYS A 45 7.205 17.433 -6.898 1.00 1.00 H new ATOM 0 HA CYS A 45 7.045 16.984 -4.054 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.596 18.562 -5.231 1.00 1.00 H new ATOM 0 HB3 CYS A 45 5.002 17.289 -6.278 1.00 1.00 H new ATOM 665 N ILE A 46 6.486 14.549 -3.857 1.00 1.00 N ATOM 666 CA ILE A 46 6.097 13.161 -3.651 1.00 1.00 C ATOM 667 C ILE A 46 4.889 13.168 -2.723 1.00 1.00 C ATOM 668 O ILE A 46 4.838 13.957 -1.775 1.00 1.00 O ATOM 669 CB ILE A 46 7.255 12.353 -3.033 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.549 12.428 -3.865 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.839 10.890 -2.797 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.423 11.900 -5.297 1.00 1.00 C ATOM 0 H ILE A 46 6.880 14.985 -3.023 1.00 1.00 H new ATOM 0 HA ILE A 46 5.850 12.687 -4.601 1.00 1.00 H new ATOM 0 HB ILE A 46 7.477 12.814 -2.071 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.880 13.466 -3.903 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.328 11.864 -3.352 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.673 10.340 -2.360 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.988 10.859 -2.117 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.561 10.433 -3.747 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.383 11.993 -5.805 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.125 10.852 -5.273 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.671 12.479 -5.833 1.00 1.00 H new ATOM 684 N CYS A 47 3.926 12.282 -2.977 1.00 1.00 N ATOM 685 CA CYS A 47 2.774 12.101 -2.115 1.00 1.00 C ATOM 686 C CYS A 47 2.473 10.618 -1.948 1.00 1.00 C ATOM 687 O CYS A 47 2.863 9.828 -2.799 1.00 1.00 O ATOM 688 CB CYS A 47 1.603 12.904 -2.658 1.00 1.00 C ATOM 689 SG CYS A 47 0.315 13.087 -1.425 1.00 1.00 S ATOM 0 H CYS A 47 3.930 11.670 -3.793 1.00 1.00 H new ATOM 0 HA CYS A 47 2.980 12.482 -1.115 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.949 13.888 -2.975 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.198 12.409 -3.541 1.00 1.00 H new ATOM 694 N TYR A 48 1.863 10.224 -0.828 1.00 1.00 N ATOM 695 CA TYR A 48 1.718 8.826 -0.446 1.00 1.00 C ATOM 696 C TYR A 48 0.247 8.502 -0.198 1.00 1.00 C ATOM 697 O TYR A 48 -0.386 9.125 0.663 1.00 1.00 O ATOM 698 CB TYR A 48 2.558 8.553 0.802 1.00 1.00 C ATOM 699 CG TYR A 48 4.038 8.856 0.655 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.519 10.165 0.853 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.942 7.823 0.344 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.892 10.439 0.755 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.318 8.097 0.253 1.00 1.00 C ATOM 704 CZ TYR A 48 6.792 9.403 0.456 1.00 1.00 C ATOM 705 OH TYR A 48 8.127 9.658 0.351 1.00 1.00 O ATOM 0 H TYR A 48 1.454 10.875 -0.158 1.00 1.00 H new ATOM 0 HA TYR A 48 2.072 8.185 -1.253 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.161 9.145 1.626 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.442 7.505 1.078 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.827 10.962 1.082 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.579 6.820 0.175 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.256 11.444 0.909 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.012 7.301 0.026 1.00 1.00 H new ATOM 0 HH TYR A 48 8.603 8.828 0.141 1.00 1.00 H new ATOM 715 N PHE A 49 -0.296 7.542 -0.956 1.00 1.00 N ATOM 716 CA PHE A 49 -1.690 7.138 -0.889 1.00 1.00 C ATOM 717 C PHE A 49 -1.763 5.722 -0.316 1.00 1.00 C ATOM 718 O PHE A 49 -0.868 4.926 -0.592 1.00 1.00 O ATOM 719 CB PHE A 49 -2.317 7.114 -2.291 1.00 1.00 C ATOM 720 CG PHE A 49 -1.989 8.238 -3.259 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.652 9.520 -2.790 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.140 8.028 -4.643 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.402 10.562 -3.694 1.00 1.00 C ATOM 724 CE2 PHE A 49 -1.930 9.084 -5.547 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.544 10.348 -5.069 1.00 1.00 C ATOM 0 H PHE A 49 0.241 7.017 -1.646 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.229 7.849 -0.263 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.029 6.176 -2.765 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.400 7.090 -2.168 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -1.585 9.703 -1.728 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.418 7.052 -5.012 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -1.099 11.532 -3.328 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.065 8.924 -6.607 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.357 11.154 -5.763 1.00 1.00 H new ATOM 735 N PRO A 50 -2.824 5.376 0.425 1.00 1.00 N ATOM 736 CA PRO A 50 -3.090 4.012 0.843 1.00 1.00 C ATOM 737 C PRO A 50 -3.327 3.151 -0.401 1.00 1.00 C ATOM 738 O PRO A 50 -4.119 3.525 -1.264 1.00 1.00 O ATOM 739 CB PRO A 50 -4.328 4.098 1.737 1.00 1.00 C ATOM 740 CG PRO A 50 -5.065 5.328 1.210 1.00 1.00 C ATOM 741 CD PRO A 50 -3.927 6.248 0.772 1.00 1.00 C ATOM 0 HA PRO A 50 -2.265 3.554 1.388 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.941 3.200 1.661 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -4.058 4.211 2.787 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.725 5.078 0.379 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.683 5.789 1.980 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.225 6.859 -0.080 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.647 6.932 1.573 1.00 1.00 H new ATOM 749 N CYS A 51 -2.616 2.029 -0.526 1.00 1.00 N ATOM 750 CA CYS A 51 -2.612 1.223 -1.740 1.00 1.00 C ATOM 751 C CYS A 51 -1.907 -0.111 -1.482 1.00 1.00 C ATOM 752 O CYS A 51 -0.927 -0.149 -0.737 1.00 1.00 O ATOM 753 CB CYS A 51 -1.930 2.015 -2.863 1.00 1.00 C ATOM 754 SG CYS A 51 -0.842 1.081 -3.964 1.00 1.00 S ATOM 755 OXT CYS A 51 -2.424 -1.201 -2.114 1.00 0.00 O ATOM 0 H CYS A 51 -2.026 1.655 0.217 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.634 0.999 -2.045 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.705 2.485 -3.468 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.349 2.818 -2.410 1.00 1.00 H new