USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 Single : A 5 TYR OH : rot -144:sc= 0.894 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 0:sc= 0.343 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 19 HIS : no HE2:sc= 0.789 K(o=0.79,f=-2.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 170:sc= -0.277 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -16:sc= 0.976 USER MOD Single : A 42 SER OG : rot 71:sc= 1.23 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -4.51! C(o=-4.5!,f=-8.6!) USER MOD Single : A 54 THR OG1 : rot 12:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.056 -5.558 -6.684 1.00 0.00 N ATOM 48 CA ALA A 4 -5.871 -4.436 -6.235 1.00 0.00 C ATOM 49 C ALA A 4 -7.041 -4.921 -5.404 1.00 0.00 C ATOM 50 O ALA A 4 -8.013 -5.462 -5.931 1.00 0.00 O ATOM 51 CB ALA A 4 -6.358 -3.602 -7.414 1.00 0.00 C ATOM 0 HA ALA A 4 -5.246 -3.799 -5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.963 -2.773 -7.048 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.501 -3.211 -7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.959 -4.225 -8.077 1.00 0.00 H new ATOM 57 N TYR A 5 -6.942 -4.729 -4.107 1.00 0.00 N ATOM 58 CA TYR A 5 -7.980 -5.165 -3.195 1.00 0.00 C ATOM 59 C TYR A 5 -8.923 -4.010 -2.817 1.00 0.00 C ATOM 60 O TYR A 5 -8.507 -2.843 -2.657 1.00 0.00 O ATOM 61 CB TYR A 5 -7.343 -5.796 -1.937 1.00 0.00 C ATOM 62 CG TYR A 5 -8.334 -6.241 -0.876 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.138 -7.356 -1.072 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.448 -5.558 0.325 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.025 -7.772 -0.098 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.328 -5.966 1.300 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.115 -7.072 1.085 1.00 0.00 C ATOM 68 OH TYR A 5 -10.998 -7.480 2.059 1.00 0.00 O ATOM 0 H TYR A 5 -6.149 -4.271 -3.657 1.00 0.00 H new ATOM 0 HA TYR A 5 -8.584 -5.919 -3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.747 -6.657 -2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.657 -5.074 -1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.069 -7.906 -1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.833 -4.687 0.499 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.644 -8.641 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.400 -5.420 2.229 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.368 -6.695 2.514 1.00 0.00 H new ATOM 78 N TYR A 6 -10.187 -4.322 -2.733 1.00 0.00 N ATOM 79 CA TYR A 6 -11.178 -3.376 -2.328 1.00 0.00 C ATOM 80 C TYR A 6 -11.935 -3.946 -1.153 1.00 0.00 C ATOM 81 O TYR A 6 -12.558 -4.996 -1.270 1.00 0.00 O ATOM 82 CB TYR A 6 -12.143 -3.075 -3.483 1.00 0.00 C ATOM 83 CG TYR A 6 -11.547 -2.223 -4.588 1.00 0.00 C ATOM 84 CD1 TYR A 6 -10.579 -2.728 -5.444 1.00 0.00 C ATOM 85 CD2 TYR A 6 -11.973 -0.922 -4.788 1.00 0.00 C ATOM 86 CE1 TYR A 6 -10.040 -1.954 -6.452 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.439 -0.142 -5.798 1.00 0.00 C ATOM 88 CZ TYR A 6 -10.484 -0.663 -6.629 1.00 0.00 C ATOM 89 OH TYR A 6 -9.953 0.115 -7.639 1.00 0.00 O ATOM 0 H TYR A 6 -10.556 -5.248 -2.946 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.695 -2.442 -2.043 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.484 -4.018 -3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.022 -2.569 -3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.241 -3.746 -5.319 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.735 -0.508 -4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.275 -2.359 -7.098 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -11.775 0.876 -5.931 1.00 0.00 H new ATOM 0 HH TYR A 6 -10.376 0.999 -7.628 1.00 0.00 H new ATOM 99 N ASP A 7 -11.861 -3.284 -0.028 1.00 0.00 N ATOM 100 CA ASP A 7 -12.567 -3.744 1.136 1.00 0.00 C ATOM 101 C ASP A 7 -13.875 -3.040 1.236 1.00 0.00 C ATOM 102 O ASP A 7 -13.937 -1.846 1.539 1.00 0.00 O ATOM 103 CB ASP A 7 -11.760 -3.530 2.402 1.00 0.00 C ATOM 104 CG ASP A 7 -12.359 -4.255 3.586 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.336 -5.503 3.593 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.844 -3.586 4.515 1.00 0.00 O ATOM 0 H ASP A 7 -11.321 -2.429 0.106 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.733 -4.816 1.030 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.739 -3.877 2.244 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.704 -2.464 2.620 1.00 0.00 H new ATOM 111 N ILE A 8 -14.917 -3.759 0.978 1.00 0.00 N ATOM 112 CA ILE A 8 -16.218 -3.182 0.985 1.00 0.00 C ATOM 113 C ILE A 8 -16.862 -3.258 2.349 1.00 0.00 C ATOM 114 O ILE A 8 -16.633 -4.200 3.113 1.00 0.00 O ATOM 115 CB ILE A 8 -17.137 -3.807 -0.106 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.140 -5.345 -0.046 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.690 -3.351 -1.492 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.104 -5.942 0.959 1.00 0.00 C ATOM 0 H ILE A 8 -14.891 -4.755 0.758 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.092 -2.127 0.742 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.153 -3.462 0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.383 -5.732 -1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.133 -5.687 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.339 -3.794 -2.248 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.749 -2.264 -1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.662 -3.669 -1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.034 -7.029 0.928 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -17.851 -5.590 1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -19.121 -5.636 0.713 1.00 0.00 H new ATOM 130 N VAL A 9 -17.637 -2.250 2.664 1.00 0.00 N ATOM 131 CA VAL A 9 -18.358 -2.211 3.909 1.00 0.00 C ATOM 132 C VAL A 9 -19.821 -2.451 3.611 1.00 0.00 C ATOM 133 O VAL A 9 -20.395 -1.781 2.763 1.00 0.00 O ATOM 134 CB VAL A 9 -18.192 -0.847 4.630 1.00 0.00 C ATOM 135 CG1 VAL A 9 -18.932 -0.852 5.959 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.722 -0.533 4.848 1.00 0.00 C ATOM 0 H VAL A 9 -17.785 -1.437 2.066 1.00 0.00 H new ATOM 0 HA VAL A 9 -17.959 -2.979 4.571 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.622 -0.072 3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -18.804 0.113 6.450 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -19.993 -1.033 5.784 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -18.530 -1.640 6.596 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.626 0.427 5.355 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.270 -1.313 5.461 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.213 -0.487 3.885 1.00 0.00 H new ATOM 146 N GLY A 10 -20.425 -3.379 4.312 1.00 0.00 N ATOM 147 CA GLY A 10 -21.793 -3.707 4.025 1.00 0.00 C ATOM 148 C GLY A 10 -22.727 -3.273 5.105 1.00 0.00 C ATOM 149 O GLY A 10 -22.659 -3.759 6.245 1.00 0.00 O ATOM 0 H GLY A 10 -19.998 -3.910 5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.086 -3.237 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -21.882 -4.784 3.884 1.00 0.00 H new ATOM 153 N SER A 11 -23.579 -2.330 4.759 1.00 0.00 N ATOM 154 CA SER A 11 -24.581 -1.799 5.653 1.00 0.00 C ATOM 155 C SER A 11 -25.755 -1.248 4.840 1.00 0.00 C ATOM 156 O SER A 11 -25.567 -0.424 3.944 1.00 0.00 O ATOM 157 CB SER A 11 -23.975 -0.702 6.547 1.00 0.00 C ATOM 158 OG SER A 11 -22.935 -1.226 7.362 1.00 0.00 O ATOM 0 H SER A 11 -23.593 -1.905 3.832 1.00 0.00 H new ATOM 0 HA SER A 11 -24.944 -2.598 6.299 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.584 0.104 5.926 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.753 -0.270 7.177 1.00 0.00 H new ATOM 0 HG SER A 11 -22.824 -2.182 7.176 1.00 0.00 H new ATOM 164 N ASP A 12 -26.957 -1.711 5.161 1.00 0.00 N ATOM 165 CA ASP A 12 -28.178 -1.317 4.451 1.00 0.00 C ATOM 166 C ASP A 12 -28.562 0.149 4.669 1.00 0.00 C ATOM 167 O ASP A 12 -29.532 0.616 4.108 1.00 0.00 O ATOM 168 CB ASP A 12 -29.347 -2.256 4.829 1.00 0.00 C ATOM 169 CG ASP A 12 -29.779 -2.131 6.279 1.00 0.00 C ATOM 170 OD1 ASP A 12 -29.031 -2.594 7.176 1.00 0.00 O ATOM 171 OD2 ASP A 12 -30.880 -1.600 6.539 1.00 0.00 O ATOM 0 H ASP A 12 -27.118 -2.371 5.921 1.00 0.00 H new ATOM 0 HA ASP A 12 -27.965 -1.417 3.387 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.199 -2.040 4.184 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.052 -3.287 4.633 1.00 0.00 H new ATOM 176 N ASN A 13 -27.827 0.857 5.492 1.00 0.00 N ATOM 177 CA ASN A 13 -28.079 2.292 5.653 1.00 0.00 C ATOM 178 C ASN A 13 -26.911 3.097 5.101 1.00 0.00 C ATOM 179 O ASN A 13 -27.077 4.207 4.592 1.00 0.00 O ATOM 180 CB ASN A 13 -28.261 2.641 7.117 1.00 0.00 C ATOM 181 CG ASN A 13 -28.677 4.091 7.331 1.00 0.00 C ATOM 182 OD1 ASN A 13 -29.370 4.686 6.502 1.00 0.00 O ATOM 183 ND2 ASN A 13 -28.255 4.666 8.432 1.00 0.00 N ATOM 0 H ASN A 13 -27.062 0.485 6.055 1.00 0.00 H new ATOM 0 HA ASN A 13 -28.989 2.536 5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.014 1.984 7.552 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -27.329 2.453 7.649 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -28.498 5.637 8.626 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -27.683 4.142 9.094 1.00 0.00 H new ATOM 190 N ARG A 14 -25.733 2.513 5.172 1.00 0.00 N ATOM 191 CA ARG A 14 -24.517 3.171 4.746 1.00 0.00 C ATOM 192 C ARG A 14 -23.625 2.178 4.026 1.00 0.00 C ATOM 193 O ARG A 14 -22.958 1.370 4.658 1.00 0.00 O ATOM 194 CB ARG A 14 -23.777 3.720 5.971 1.00 0.00 C ATOM 195 CG ARG A 14 -22.906 4.925 5.671 1.00 0.00 C ATOM 196 CD ARG A 14 -23.768 6.147 5.453 1.00 0.00 C ATOM 197 NE ARG A 14 -22.992 7.324 5.125 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.439 8.148 6.014 1.00 0.00 C ATOM 199 NH1 ARG A 14 -22.450 7.857 7.309 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.898 9.273 5.599 1.00 0.00 N ATOM 0 H ARG A 14 -25.592 1.567 5.527 1.00 0.00 H new ATOM 0 HA ARG A 14 -24.768 3.990 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -24.507 3.992 6.733 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.155 2.930 6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.216 5.100 6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -22.301 4.734 4.785 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -24.477 5.948 4.649 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -24.352 6.340 6.353 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.858 7.539 4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -22.885 6.994 7.634 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -22.023 8.497 7.979 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -21.905 9.506 4.606 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.472 9.912 6.270 1.00 0.00 H new ATOM 214 N TRP A 15 -23.611 2.230 2.724 1.00 0.00 N ATOM 215 CA TRP A 15 -22.807 1.300 1.958 1.00 0.00 C ATOM 216 C TRP A 15 -21.589 2.026 1.368 1.00 0.00 C ATOM 217 O TRP A 15 -21.720 3.091 0.770 1.00 0.00 O ATOM 218 CB TRP A 15 -23.671 0.645 0.861 1.00 0.00 C ATOM 219 CG TRP A 15 -23.482 -0.840 0.772 1.00 0.00 C ATOM 220 CD1 TRP A 15 -24.335 -1.790 1.241 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.370 -1.554 0.206 1.00 0.00 C ATOM 222 NE1 TRP A 15 -23.828 -3.039 1.020 1.00 0.00 N ATOM 223 CE2 TRP A 15 -22.638 -2.927 0.377 1.00 0.00 C ATOM 224 CE3 TRP A 15 -21.184 -1.181 -0.447 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.770 -3.916 -0.042 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -20.321 -2.184 -0.864 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.630 -3.530 -0.673 1.00 0.00 C ATOM 0 H TRP A 15 -24.141 2.900 2.167 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.437 0.508 2.609 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.721 0.860 1.057 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.428 1.095 -0.102 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -25.281 -1.585 1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -24.272 -3.915 1.294 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -20.950 -0.141 -0.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -21.990 -4.960 0.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -19.392 -1.917 -1.346 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -19.947 -4.284 -1.035 1.00 0.00 H new ATOM 238 N GLY A 16 -20.403 1.467 1.555 1.00 0.00 N ATOM 239 CA GLY A 16 -19.210 2.157 1.120 1.00 0.00 C ATOM 240 C GLY A 16 -18.194 1.270 0.432 1.00 0.00 C ATOM 241 O GLY A 16 -17.969 0.126 0.838 1.00 0.00 O ATOM 0 H GLY A 16 -20.247 0.560 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.496 2.959 0.439 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.740 2.626 1.984 1.00 0.00 H new ATOM 245 N ILE A 17 -17.577 1.813 -0.606 1.00 0.00 N ATOM 246 CA ILE A 17 -16.529 1.134 -1.335 1.00 0.00 C ATOM 247 C ILE A 17 -15.179 1.698 -0.896 1.00 0.00 C ATOM 248 O ILE A 17 -14.854 2.846 -1.202 1.00 0.00 O ATOM 249 CB ILE A 17 -16.685 1.363 -2.869 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.069 0.897 -3.368 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.572 0.645 -3.621 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.298 -0.591 -3.218 1.00 0.00 C ATOM 0 H ILE A 17 -17.794 2.743 -0.965 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.593 0.066 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.608 2.433 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.843 1.432 -2.818 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.178 1.169 -4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.690 0.811 -4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.606 1.033 -3.298 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.622 -0.424 -3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.291 -0.846 -3.589 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -17.546 -1.134 -3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.222 -0.867 -2.166 1.00 0.00 H new ATOM 264 N ARG A 18 -14.396 0.902 -0.169 1.00 0.00 N ATOM 265 CA ARG A 18 -13.097 1.348 0.321 1.00 0.00 C ATOM 266 C ARG A 18 -11.950 0.590 -0.360 1.00 0.00 C ATOM 267 O ARG A 18 -11.814 -0.617 -0.203 1.00 0.00 O ATOM 268 CB ARG A 18 -13.037 1.169 1.844 1.00 0.00 C ATOM 269 CG ARG A 18 -11.745 1.653 2.486 1.00 0.00 C ATOM 270 CD ARG A 18 -11.766 1.480 4.001 1.00 0.00 C ATOM 271 NE ARG A 18 -11.871 0.070 4.411 1.00 0.00 N ATOM 272 CZ ARG A 18 -11.089 -0.518 5.331 1.00 0.00 C ATOM 273 NH1 ARG A 18 -10.134 0.168 5.931 1.00 0.00 N ATOM 274 NH2 ARG A 18 -11.277 -1.792 5.646 1.00 0.00 N ATOM 0 H ARG A 18 -14.640 -0.053 0.092 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.977 2.403 0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.874 1.704 2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.171 0.113 2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.903 1.101 2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.589 2.704 2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.858 1.910 4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.606 2.038 4.415 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.589 -0.501 3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.987 1.150 5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.543 -0.284 6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.016 -2.327 5.189 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.683 -2.238 6.345 1.00 0.00 H new ATOM 288 N HIS A 19 -11.140 1.302 -1.135 1.00 0.00 N ATOM 289 CA HIS A 19 -9.996 0.687 -1.799 1.00 0.00 C ATOM 290 C HIS A 19 -8.812 0.552 -0.865 1.00 0.00 C ATOM 291 O HIS A 19 -8.021 1.477 -0.704 1.00 0.00 O ATOM 292 CB HIS A 19 -9.609 1.453 -3.073 1.00 0.00 C ATOM 293 CG HIS A 19 -8.341 0.972 -3.747 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.995 -0.356 -3.875 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.348 1.665 -4.349 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.852 -0.456 -4.522 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.439 0.756 -4.820 1.00 0.00 N ATOM 0 H HIS A 19 -11.252 2.299 -1.319 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.298 -0.318 -2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.431 1.382 -3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.493 2.508 -2.824 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -8.541 -1.142 -3.522 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -7.284 2.739 -4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.342 -1.376 -4.766 1.00 0.00 H new ATOM 305 N ASP A 20 -8.721 -0.598 -0.238 1.00 0.00 N ATOM 306 CA ASP A 20 -7.597 -0.926 0.596 1.00 0.00 C ATOM 307 C ASP A 20 -6.652 -1.761 -0.213 1.00 0.00 C ATOM 308 O ASP A 20 -6.962 -2.895 -0.563 1.00 0.00 O ATOM 309 CB ASP A 20 -8.035 -1.649 1.875 1.00 0.00 C ATOM 310 CG ASP A 20 -8.318 -0.692 3.039 1.00 0.00 C ATOM 311 OD1 ASP A 20 -8.628 0.499 2.797 1.00 0.00 O ATOM 312 OD2 ASP A 20 -8.216 -1.129 4.209 1.00 0.00 O ATOM 0 H ASP A 20 -9.428 -1.331 -0.295 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.099 -0.013 0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.931 -2.233 1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.258 -2.353 2.172 1.00 0.00 H new ATOM 388 N TYR A 27 -7.552 -12.496 0.913 1.00 0.00 N ATOM 389 CA TYR A 27 -8.717 -12.190 0.096 1.00 0.00 C ATOM 390 C TYR A 27 -9.440 -13.484 -0.273 1.00 0.00 C ATOM 391 O TYR A 27 -8.796 -14.490 -0.597 1.00 0.00 O ATOM 392 CB TYR A 27 -8.311 -11.419 -1.183 1.00 0.00 C ATOM 393 CG TYR A 27 -7.409 -12.208 -2.114 1.00 0.00 C ATOM 394 CD1 TYR A 27 -7.914 -12.809 -3.263 1.00 0.00 C ATOM 395 CD2 TYR A 27 -6.062 -12.380 -1.821 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.091 -13.546 -4.100 1.00 0.00 C ATOM 397 CE2 TYR A 27 -5.237 -13.112 -2.650 1.00 0.00 C ATOM 398 CZ TYR A 27 -5.756 -13.701 -3.780 1.00 0.00 C ATOM 399 OH TYR A 27 -4.939 -14.436 -4.597 1.00 0.00 O ATOM 0 HA TYR A 27 -9.388 -11.553 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.212 -11.131 -1.724 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.804 -10.498 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.961 -12.700 -3.506 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.653 -11.932 -0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.491 -13.996 -4.997 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.189 -13.222 -2.413 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.031 -14.445 -4.229 1.00 0.00 H new ATOM 409 N SER A 28 -10.768 -13.472 -0.182 1.00 0.00 N ATOM 410 CA SER A 28 -11.557 -14.634 -0.530 1.00 0.00 C ATOM 411 C SER A 28 -11.537 -14.868 -2.047 1.00 0.00 C ATOM 412 O SER A 28 -11.412 -16.003 -2.517 1.00 0.00 O ATOM 413 CB SER A 28 -13.000 -14.459 -0.023 1.00 0.00 C ATOM 414 OG SER A 28 -13.014 -14.146 1.371 1.00 0.00 O ATOM 0 H SER A 28 -11.313 -12.668 0.130 1.00 0.00 H new ATOM 0 HA SER A 28 -11.122 -15.511 -0.050 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.493 -13.665 -0.583 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.566 -15.373 -0.201 1.00 0.00 H new ATOM 0 HG SER A 28 -13.940 -14.037 1.673 1.00 0.00 H new ATOM 420 N SER A 29 -11.625 -13.764 -2.798 1.00 0.00 N ATOM 421 CA SER A 29 -11.613 -13.788 -4.259 1.00 0.00 C ATOM 422 C SER A 29 -11.816 -12.370 -4.784 1.00 0.00 C ATOM 423 O SER A 29 -12.563 -11.588 -4.191 1.00 0.00 O ATOM 424 CB SER A 29 -12.726 -14.714 -4.800 1.00 0.00 C ATOM 425 OG SER A 29 -12.673 -14.816 -6.209 1.00 0.00 O ATOM 0 H SER A 29 -11.707 -12.827 -2.404 1.00 0.00 H new ATOM 0 HA SER A 29 -10.653 -14.175 -4.600 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.624 -15.705 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.700 -14.329 -4.498 1.00 0.00 H new ATOM 0 HG SER A 29 -13.278 -15.526 -6.509 1.00 0.00 H new ATOM 431 N LYS A 30 -11.142 -12.038 -5.878 1.00 0.00 N ATOM 432 CA LYS A 30 -11.268 -10.720 -6.475 1.00 0.00 C ATOM 433 C LYS A 30 -12.678 -10.522 -7.043 1.00 0.00 C ATOM 434 O LYS A 30 -13.306 -9.482 -6.829 1.00 0.00 O ATOM 435 CB LYS A 30 -10.241 -10.528 -7.596 1.00 0.00 C ATOM 436 CG LYS A 30 -10.217 -9.105 -8.130 1.00 0.00 C ATOM 437 CD LYS A 30 -9.301 -8.933 -9.326 1.00 0.00 C ATOM 438 CE LYS A 30 -9.862 -9.633 -10.558 1.00 0.00 C ATOM 439 NZ LYS A 30 -9.042 -9.378 -11.759 1.00 0.00 N ATOM 0 H LYS A 30 -10.503 -12.665 -6.368 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.084 -9.982 -5.694 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.250 -10.789 -7.224 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.467 -11.214 -8.412 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.229 -8.811 -8.410 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.898 -8.431 -7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.169 -7.872 -9.536 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.316 -9.336 -9.093 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.912 -10.706 -10.374 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.882 -9.292 -10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.458 -9.872 -12.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.015 -8.356 -11.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.075 -9.726 -11.600 1.00 0.00 H new ATOM 453 N GLU A 31 -13.183 -11.534 -7.762 1.00 0.00 N ATOM 454 CA GLU A 31 -14.485 -11.430 -8.385 1.00 0.00 C ATOM 455 C GLU A 31 -15.573 -11.346 -7.344 1.00 0.00 C ATOM 456 O GLU A 31 -16.511 -10.617 -7.518 1.00 0.00 O ATOM 457 CB GLU A 31 -14.757 -12.602 -9.319 1.00 0.00 C ATOM 458 CG GLU A 31 -14.984 -13.906 -8.592 1.00 0.00 C ATOM 459 CD GLU A 31 -15.334 -15.050 -9.520 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.599 -15.289 -10.499 1.00 0.00 O ATOM 461 OE2 GLU A 31 -16.354 -15.719 -9.272 1.00 0.00 O ATOM 0 H GLU A 31 -12.705 -12.421 -7.919 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.485 -10.514 -8.976 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.632 -12.377 -9.928 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.915 -12.717 -10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.086 -14.163 -8.031 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.787 -13.776 -7.867 1.00 0.00 H new ATOM 468 N ALA A 32 -15.421 -12.092 -6.251 1.00 0.00 N ATOM 469 CA ALA A 32 -16.409 -12.087 -5.185 1.00 0.00 C ATOM 470 C ALA A 32 -16.528 -10.716 -4.589 1.00 0.00 C ATOM 471 O ALA A 32 -17.615 -10.285 -4.212 1.00 0.00 O ATOM 472 CB ALA A 32 -16.057 -13.091 -4.116 1.00 0.00 C ATOM 0 H ALA A 32 -14.623 -12.705 -6.085 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.370 -12.369 -5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.813 -13.066 -3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -16.020 -14.089 -4.552 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -15.084 -12.844 -3.691 1.00 0.00 H new ATOM 478 N ALA A 33 -15.407 -10.014 -4.520 1.00 0.00 N ATOM 479 CA ALA A 33 -15.394 -8.685 -3.971 1.00 0.00 C ATOM 480 C ALA A 33 -16.135 -7.733 -4.901 1.00 0.00 C ATOM 481 O ALA A 33 -17.109 -7.126 -4.504 1.00 0.00 O ATOM 482 CB ALA A 33 -13.964 -8.209 -3.750 1.00 0.00 C ATOM 0 H ALA A 33 -14.499 -10.351 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.899 -8.700 -3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.976 -7.201 -3.334 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.460 -8.882 -3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.432 -8.203 -4.701 1.00 0.00 H new ATOM 488 N PHE A 34 -15.697 -7.646 -6.151 1.00 0.00 N ATOM 489 CA PHE A 34 -16.322 -6.731 -7.115 1.00 0.00 C ATOM 490 C PHE A 34 -17.757 -7.116 -7.451 1.00 0.00 C ATOM 491 O PHE A 34 -18.625 -6.245 -7.545 1.00 0.00 O ATOM 492 CB PHE A 34 -15.506 -6.625 -8.394 1.00 0.00 C ATOM 493 CG PHE A 34 -14.206 -5.940 -8.200 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.054 -6.676 -7.982 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.131 -4.558 -8.238 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.845 -6.055 -7.796 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.921 -3.923 -8.052 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.773 -4.678 -7.835 1.00 0.00 C ATOM 0 H PHE A 34 -14.919 -8.190 -6.524 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.346 -5.757 -6.626 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.327 -7.626 -8.788 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.085 -6.086 -9.144 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.108 -7.754 -7.958 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.023 -3.975 -8.414 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.955 -6.641 -7.620 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.865 -2.845 -8.075 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.822 -4.185 -7.697 1.00 0.00 H new ATOM 508 N GLU A 35 -18.007 -8.411 -7.643 1.00 0.00 N ATOM 509 CA GLU A 35 -19.329 -8.883 -8.007 1.00 0.00 C ATOM 510 C GLU A 35 -20.341 -8.508 -6.958 1.00 0.00 C ATOM 511 O GLU A 35 -21.363 -7.884 -7.262 1.00 0.00 O ATOM 512 CB GLU A 35 -19.355 -10.402 -8.234 1.00 0.00 C ATOM 513 CG GLU A 35 -20.712 -10.903 -8.702 1.00 0.00 C ATOM 514 CD GLU A 35 -20.743 -12.383 -8.960 1.00 0.00 C ATOM 515 OE1 GLU A 35 -19.998 -12.861 -9.847 1.00 0.00 O ATOM 516 OE2 GLU A 35 -21.534 -13.086 -8.293 1.00 0.00 O ATOM 0 H GLU A 35 -17.307 -9.147 -7.551 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.590 -8.397 -8.947 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.600 -10.668 -8.974 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.085 -10.908 -7.307 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.462 -10.657 -7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.991 -10.376 -9.615 1.00 0.00 H new ATOM 523 N ALA A 36 -20.049 -8.862 -5.713 1.00 0.00 N ATOM 524 CA ALA A 36 -20.938 -8.524 -4.618 1.00 0.00 C ATOM 525 C ALA A 36 -21.001 -7.016 -4.426 1.00 0.00 C ATOM 526 O ALA A 36 -22.067 -6.460 -4.200 1.00 0.00 O ATOM 527 CB ALA A 36 -20.502 -9.196 -3.340 1.00 0.00 C ATOM 0 H ALA A 36 -19.212 -9.378 -5.442 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.935 -8.886 -4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -21.186 -8.926 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.511 -10.277 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.494 -8.871 -3.084 1.00 0.00 H new ATOM 533 N ALA A 37 -19.853 -6.366 -4.548 1.00 0.00 N ATOM 534 CA ALA A 37 -19.764 -4.919 -4.376 1.00 0.00 C ATOM 535 C ALA A 37 -20.656 -4.179 -5.341 1.00 0.00 C ATOM 536 O ALA A 37 -21.424 -3.313 -4.936 1.00 0.00 O ATOM 537 CB ALA A 37 -18.338 -4.450 -4.536 1.00 0.00 C ATOM 0 H ALA A 37 -18.965 -6.818 -4.766 1.00 0.00 H new ATOM 0 HA ALA A 37 -20.106 -4.697 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -18.294 -3.369 -4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.710 -4.933 -3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.979 -4.709 -5.532 1.00 0.00 H new ATOM 543 N CYS A 38 -20.565 -4.517 -6.615 1.00 0.00 N ATOM 544 CA CYS A 38 -21.380 -3.850 -7.596 1.00 0.00 C ATOM 545 C CYS A 38 -22.859 -4.164 -7.381 1.00 0.00 C ATOM 546 O CYS A 38 -23.710 -3.284 -7.504 1.00 0.00 O ATOM 547 CB CYS A 38 -20.954 -4.197 -9.025 1.00 0.00 C ATOM 548 SG CYS A 38 -21.075 -5.947 -9.464 1.00 0.00 S ATOM 0 H CYS A 38 -19.944 -5.238 -6.983 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.232 -2.778 -7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.567 -3.622 -9.719 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.923 -3.874 -9.168 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.195 -6.658 -8.383 1.00 0.00 H new ATOM 554 N ALA A 39 -23.157 -5.418 -7.043 1.00 0.00 N ATOM 555 CA ALA A 39 -24.533 -5.844 -6.825 1.00 0.00 C ATOM 556 C ALA A 39 -25.152 -5.123 -5.629 1.00 0.00 C ATOM 557 O ALA A 39 -26.240 -4.533 -5.728 1.00 0.00 O ATOM 558 CB ALA A 39 -24.593 -7.346 -6.618 1.00 0.00 C ATOM 0 H ALA A 39 -22.462 -6.154 -6.915 1.00 0.00 H new ATOM 0 HA ALA A 39 -25.109 -5.584 -7.713 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.627 -7.650 -6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -24.200 -7.851 -7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.995 -7.618 -5.748 1.00 0.00 H new ATOM 564 N ALA A 40 -24.447 -5.152 -4.511 1.00 0.00 N ATOM 565 CA ALA A 40 -24.916 -4.519 -3.292 1.00 0.00 C ATOM 566 C ALA A 40 -24.991 -3.012 -3.434 1.00 0.00 C ATOM 567 O ALA A 40 -25.905 -2.385 -2.909 1.00 0.00 O ATOM 568 CB ALA A 40 -24.039 -4.911 -2.125 1.00 0.00 C ATOM 0 H ALA A 40 -23.541 -5.611 -4.423 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.929 -4.874 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -24.403 -4.429 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -24.067 -5.993 -1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -23.014 -4.594 -2.318 1.00 0.00 H new ATOM 574 N ALA A 41 -24.026 -2.427 -4.129 1.00 0.00 N ATOM 575 CA ALA A 41 -24.041 -0.993 -4.351 1.00 0.00 C ATOM 576 C ALA A 41 -25.226 -0.590 -5.210 1.00 0.00 C ATOM 577 O ALA A 41 -25.832 0.448 -4.975 1.00 0.00 O ATOM 578 CB ALA A 41 -22.739 -0.514 -4.952 1.00 0.00 C ATOM 0 H ALA A 41 -23.233 -2.918 -4.543 1.00 0.00 H new ATOM 0 HA ALA A 41 -24.150 -0.507 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.784 0.564 -5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.917 -0.750 -4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.576 -1.010 -5.909 1.00 0.00 H new ATOM 584 N SER A 42 -25.559 -1.423 -6.204 1.00 0.00 N ATOM 585 CA SER A 42 -26.730 -1.179 -7.022 1.00 0.00 C ATOM 586 C SER A 42 -27.976 -1.196 -6.145 1.00 0.00 C ATOM 587 O SER A 42 -28.866 -0.366 -6.296 1.00 0.00 O ATOM 588 CB SER A 42 -26.847 -2.217 -8.122 1.00 0.00 C ATOM 589 OG SER A 42 -25.719 -2.175 -8.987 1.00 0.00 O ATOM 0 H SER A 42 -25.033 -2.261 -6.451 1.00 0.00 H new ATOM 0 HA SER A 42 -26.632 -0.200 -7.492 1.00 0.00 H new ATOM 0 HB2 SER A 42 -26.935 -3.210 -7.681 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.757 -2.042 -8.697 1.00 0.00 H new ATOM 0 HG SER A 42 -24.934 -2.527 -8.518 1.00 0.00 H new ATOM 595 N ASN A 43 -28.016 -2.155 -5.222 1.00 0.00 N ATOM 596 CA ASN A 43 -29.105 -2.250 -4.247 1.00 0.00 C ATOM 597 C ASN A 43 -29.151 -0.991 -3.398 1.00 0.00 C ATOM 598 O ASN A 43 -30.199 -0.388 -3.217 1.00 0.00 O ATOM 599 CB ASN A 43 -28.879 -3.475 -3.325 1.00 0.00 C ATOM 600 CG ASN A 43 -29.888 -3.576 -2.175 1.00 0.00 C ATOM 601 OD1 ASN A 43 -31.070 -3.329 -2.345 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.407 -3.924 -0.987 1.00 0.00 N ATOM 0 H ASN A 43 -27.305 -2.880 -5.127 1.00 0.00 H new ATOM 0 HA ASN A 43 -30.048 -2.363 -4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.932 -4.384 -3.924 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.872 -3.425 -2.910 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -30.032 -3.991 -0.184 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.413 -4.124 -0.878 1.00 0.00 H new ATOM 609 N ALA A 44 -27.989 -0.588 -2.916 1.00 0.00 N ATOM 610 CA ALA A 44 -27.864 0.549 -2.048 1.00 0.00 C ATOM 611 C ALA A 44 -28.348 1.838 -2.719 1.00 0.00 C ATOM 612 O ALA A 44 -29.189 2.540 -2.178 1.00 0.00 O ATOM 613 CB ALA A 44 -26.420 0.696 -1.589 1.00 0.00 C ATOM 0 H ALA A 44 -27.104 -1.050 -3.123 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.502 0.378 -1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.334 1.561 -0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -26.116 -0.202 -1.050 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.775 0.834 -2.457 1.00 0.00 H new ATOM 619 N ILE A 45 -27.852 2.112 -3.920 1.00 0.00 N ATOM 620 CA ILE A 45 -28.207 3.332 -4.628 1.00 0.00 C ATOM 621 C ILE A 45 -29.685 3.305 -5.022 1.00 0.00 C ATOM 622 O ILE A 45 -30.391 4.303 -4.879 1.00 0.00 O ATOM 623 CB ILE A 45 -27.275 3.587 -5.872 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.412 5.038 -6.418 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.501 2.563 -6.973 1.00 0.00 C ATOM 626 CD1 ILE A 45 -28.654 5.311 -7.256 1.00 0.00 C ATOM 0 H ILE A 45 -27.204 1.505 -4.422 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.049 4.171 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.251 3.467 -5.519 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -27.407 5.727 -5.573 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -26.532 5.265 -7.020 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -26.838 2.777 -7.811 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.291 1.564 -6.590 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.537 2.612 -7.309 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -28.650 6.350 -7.585 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -28.657 4.655 -8.126 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -29.545 5.124 -6.657 1.00 0.00 H new ATOM 638 N LYS A 46 -30.149 2.148 -5.458 1.00 0.00 N ATOM 639 CA LYS A 46 -31.539 1.966 -5.851 1.00 0.00 C ATOM 640 C LYS A 46 -32.475 2.211 -4.672 1.00 0.00 C ATOM 641 O LYS A 46 -33.526 2.823 -4.821 1.00 0.00 O ATOM 642 CB LYS A 46 -31.764 0.546 -6.387 1.00 0.00 C ATOM 643 CG LYS A 46 -33.162 0.284 -6.932 1.00 0.00 C ATOM 644 CD LYS A 46 -33.301 -1.138 -7.456 1.00 0.00 C ATOM 645 CE LYS A 46 -32.480 -1.352 -8.715 1.00 0.00 C ATOM 646 NZ LYS A 46 -32.725 -2.682 -9.312 1.00 0.00 N ATOM 0 H LYS A 46 -29.577 1.309 -5.550 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.759 2.690 -6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.039 0.352 -7.177 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.562 -0.166 -5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.898 0.457 -6.146 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.379 0.991 -7.733 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -32.981 -1.842 -6.688 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -34.350 -1.349 -7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.722 -0.577 -9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -31.421 -1.249 -8.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -32.146 -2.790 -10.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -32.470 -3.422 -8.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -33.731 -2.771 -9.560 1.00 0.00 H new ATOM 660 N PHE A 47 -32.066 1.745 -3.499 1.00 0.00 N ATOM 661 CA PHE A 47 -32.899 1.823 -2.309 1.00 0.00 C ATOM 662 C PHE A 47 -32.757 3.176 -1.605 1.00 0.00 C ATOM 663 O PHE A 47 -33.458 3.455 -0.629 1.00 0.00 O ATOM 664 CB PHE A 47 -32.551 0.697 -1.344 1.00 0.00 C ATOM 665 CG PHE A 47 -33.755 0.076 -0.706 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.617 -0.709 -1.460 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.039 0.275 0.628 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.731 -1.293 -0.889 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.152 -0.309 1.209 1.00 0.00 C ATOM 670 CZ PHE A 47 -36.000 -1.089 0.450 1.00 0.00 C ATOM 0 H PHE A 47 -31.157 1.307 -3.347 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.936 1.718 -2.628 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.993 -0.072 -1.879 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.894 1.084 -0.565 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.413 -0.865 -2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.386 0.893 1.227 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.389 -1.906 -1.487 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.357 -0.154 2.258 1.00 0.00 H new ATOM 0 HZ PHE A 47 -36.872 -1.539 0.902 1.00 0.00 H new ATOM 680 N GLY A 48 -31.863 4.006 -2.110 1.00 0.00 N ATOM 681 CA GLY A 48 -31.662 5.316 -1.531 1.00 0.00 C ATOM 682 C GLY A 48 -30.664 5.305 -0.391 1.00 0.00 C ATOM 683 O GLY A 48 -30.539 6.281 0.339 1.00 0.00 O ATOM 0 H GLY A 48 -31.270 3.797 -2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.316 6.001 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.616 5.699 -1.169 1.00 0.00 H new ATOM 687 N HIS A 49 -29.967 4.199 -0.245 1.00 0.00 N ATOM 688 CA HIS A 49 -28.921 4.058 0.771 1.00 0.00 C ATOM 689 C HIS A 49 -27.755 4.938 0.388 1.00 0.00 C ATOM 690 O HIS A 49 -27.346 4.935 -0.780 1.00 0.00 O ATOM 691 CB HIS A 49 -28.438 2.621 0.823 1.00 0.00 C ATOM 692 CG HIS A 49 -29.492 1.636 1.152 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.369 0.287 0.892 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.694 1.792 1.731 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.451 -0.334 1.296 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.269 0.554 1.811 1.00 0.00 N ATOM 0 H HIS A 49 -30.101 3.368 -0.821 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.322 4.344 1.743 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -28.003 2.361 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.641 2.544 1.563 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -31.126 2.722 2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.637 -1.395 1.218 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.187 0.353 2.208 1.00 0.00 H new ATOM 704 N GLU A 50 -27.204 5.697 1.332 1.00 0.00 N ATOM 705 CA GLU A 50 -26.066 6.537 0.999 1.00 0.00 C ATOM 706 C GLU A 50 -24.885 5.655 0.609 1.00 0.00 C ATOM 707 O GLU A 50 -24.568 4.675 1.303 1.00 0.00 O ATOM 708 CB GLU A 50 -25.659 7.449 2.155 1.00 0.00 C ATOM 709 CG GLU A 50 -24.602 8.468 1.736 1.00 0.00 C ATOM 710 CD GLU A 50 -23.923 9.158 2.897 1.00 0.00 C ATOM 711 OE1 GLU A 50 -24.616 9.723 3.742 1.00 0.00 O ATOM 712 OE2 GLU A 50 -22.677 9.138 2.955 1.00 0.00 O ATOM 0 H GLU A 50 -27.517 5.746 2.302 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.360 7.175 0.166 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.538 7.972 2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.274 6.844 2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.846 7.966 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.069 9.221 1.101 1.00 0.00 H new ATOM 719 N VAL A 51 -24.235 5.992 -0.480 1.00 0.00 N ATOM 720 CA VAL A 51 -23.104 5.231 -0.930 1.00 0.00 C ATOM 721 C VAL A 51 -21.834 6.064 -0.832 1.00 0.00 C ATOM 722 O VAL A 51 -21.812 7.234 -1.204 1.00 0.00 O ATOM 723 CB VAL A 51 -23.298 4.685 -2.389 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.504 5.823 -3.389 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.113 3.805 -2.799 1.00 0.00 C ATOM 0 H VAL A 51 -24.474 6.790 -1.068 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.013 4.365 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.200 4.073 -2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.635 5.409 -4.389 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.391 6.394 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.633 6.478 -3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.267 3.437 -3.813 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.195 4.391 -2.761 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -22.033 2.960 -2.115 1.00 0.00 H new ATOM 735 N ARG A 52 -20.807 5.479 -0.269 1.00 0.00 N ATOM 736 CA ARG A 52 -19.532 6.136 -0.160 1.00 0.00 C ATOM 737 C ARG A 52 -18.609 5.553 -1.177 1.00 0.00 C ATOM 738 O ARG A 52 -18.599 4.340 -1.387 1.00 0.00 O ATOM 739 CB ARG A 52 -18.928 5.936 1.228 1.00 0.00 C ATOM 740 CG ARG A 52 -17.936 7.014 1.622 1.00 0.00 C ATOM 741 CD ARG A 52 -18.646 8.332 1.928 1.00 0.00 C ATOM 742 NE ARG A 52 -18.624 9.263 0.799 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.710 9.793 0.217 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.928 9.356 0.526 1.00 0.00 N ATOM 745 NH2 ARG A 52 -19.573 10.733 -0.705 1.00 0.00 N ATOM 0 H ARG A 52 -20.832 4.538 0.125 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.672 7.204 -0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.732 5.908 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.431 4.967 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -17.371 6.690 2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.218 7.163 0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.680 8.127 2.204 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.174 8.802 2.790 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.713 9.529 0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -21.043 8.610 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.746 9.767 0.077 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -18.642 11.054 -0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -20.398 11.137 -1.148 1.00 0.00 H new ATOM 759 N ILE A 53 -17.850 6.384 -1.808 1.00 0.00 N ATOM 760 CA ILE A 53 -16.929 5.935 -2.777 1.00 0.00 C ATOM 761 C ILE A 53 -15.573 6.470 -2.439 1.00 0.00 C ATOM 762 O ILE A 53 -15.331 7.675 -2.478 1.00 0.00 O ATOM 763 CB ILE A 53 -17.349 6.338 -4.212 1.00 0.00 C ATOM 764 CG1 ILE A 53 -16.296 5.893 -5.216 1.00 0.00 C ATOM 765 CG2 ILE A 53 -17.626 7.836 -4.324 1.00 0.00 C ATOM 766 CD1 ILE A 53 -16.723 6.094 -6.641 1.00 0.00 C ATOM 0 H ILE A 53 -17.856 7.393 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.908 4.845 -2.761 1.00 0.00 H new ATOM 0 HB ILE A 53 -18.283 5.827 -4.443 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -15.374 6.447 -5.037 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -16.071 4.839 -5.055 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -17.917 8.077 -5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -18.432 8.109 -3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -16.726 8.393 -4.063 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -15.930 5.758 -7.309 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -17.628 5.519 -6.834 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -16.921 7.152 -6.816 1.00 0.00 H new ATOM 778 N THR A 54 -14.713 5.594 -2.042 1.00 0.00 N ATOM 779 CA THR A 54 -13.396 5.994 -1.699 1.00 0.00 C ATOM 780 C THR A 54 -12.379 5.138 -2.438 1.00 0.00 C ATOM 781 O THR A 54 -12.044 4.017 -2.016 1.00 0.00 O ATOM 782 CB THR A 54 -13.192 5.909 -0.178 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.793 4.710 0.339 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.802 7.117 0.517 1.00 0.00 C ATOM 0 H THR A 54 -14.901 4.596 -1.948 1.00 0.00 H new ATOM 0 HA THR A 54 -13.250 7.031 -2.001 1.00 0.00 H new ATOM 0 HB THR A 54 -12.120 5.892 0.017 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.036 4.119 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.646 7.035 1.593 1.00 0.00 H new ATOM 0 HG22 THR A 54 -13.327 8.027 0.149 1.00 0.00 H new ATOM 0 HG23 THR A 54 -14.871 7.156 0.308 1.00 0.00 H new ATOM 792 N VAL A 55 -11.921 5.652 -3.569 1.00 0.00 N ATOM 793 CA VAL A 55 -10.955 4.955 -4.401 1.00 0.00 C ATOM 794 C VAL A 55 -9.814 5.882 -4.800 1.00 0.00 C ATOM 795 O VAL A 55 -9.939 6.638 -5.766 1.00 0.00 O ATOM 796 CB VAL A 55 -11.609 4.392 -5.693 1.00 0.00 C ATOM 797 CG1 VAL A 55 -10.599 3.593 -6.512 1.00 0.00 C ATOM 798 CG2 VAL A 55 -12.822 3.528 -5.364 1.00 0.00 C ATOM 0 H VAL A 55 -12.208 6.560 -3.934 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.571 4.126 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.944 5.241 -6.289 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.082 3.210 -7.411 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.767 4.238 -6.794 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -10.226 2.759 -5.917 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -13.259 3.148 -6.287 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.514 2.691 -4.737 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -13.562 4.127 -4.832 1.00 0.00 H new