USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 13 TYR OH : rot 90:sc= -0.652 USER MOD Set 1.2: A 16 GLN : amide:sc= 0.372 X(o=-0.28,f=-0.3) USER MOD Single : A 1 MET CE :methyl 162:sc= -0.0433 (180deg=-0.444) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.105 (180deg=-0.0304) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.19!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.034) USER MOD Single : A 26 ASN : amide:sc= -0.774 K(o=-0.77,f=-2.4) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -4.08! C(o=-4.1!,f=-15!) USER MOD Single : A 46 ASN : amide:sc=-0.00171 K(o=-0.0017,f=-1.1) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0.0845 USER MOD Single : A 54 ASN : amide:sc= -0.0634 K(o=-0.063,f=-1.7) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.354 -16.806 -9.409 1.00 0.00 N ATOM 2 CA MET A 1 -8.610 -15.686 -8.466 1.00 0.00 C ATOM 3 C MET A 1 -7.767 -14.464 -8.818 1.00 0.00 C ATOM 4 O MET A 1 -7.028 -14.470 -9.802 1.00 0.00 O ATOM 5 CB MET A 1 -8.285 -16.161 -7.048 1.00 0.00 C ATOM 6 CG MET A 1 -9.304 -17.139 -6.486 1.00 0.00 C ATOM 7 SD MET A 1 -8.940 -17.620 -4.787 1.00 0.00 S ATOM 8 CE MET A 1 -9.253 -16.081 -3.925 1.00 0.00 C ATOM 0 H1 MET A 1 -9.222 -17.017 -9.941 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.599 -16.536 -10.071 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.061 -17.649 -8.875 1.00 0.00 H new ATOM 0 HA MET A 1 -9.657 -15.392 -8.535 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.302 -16.633 -7.048 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.223 -15.295 -6.389 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.296 -16.689 -6.528 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.332 -18.030 -7.114 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.386 -16.280 -2.862 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.408 -15.407 -4.065 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.156 -15.618 -4.323 1.00 0.00 H new ATOM 20 N THR A 2 -7.886 -13.417 -8.007 1.00 0.00 N ATOM 21 CA THR A 2 -7.138 -12.185 -8.232 1.00 0.00 C ATOM 22 C THR A 2 -5.665 -12.365 -7.876 1.00 0.00 C ATOM 23 O THR A 2 -5.312 -13.219 -7.063 1.00 0.00 O ATOM 24 CB THR A 2 -7.738 -11.045 -7.407 1.00 0.00 C ATOM 25 OG1 THR A 2 -7.665 -11.335 -6.022 1.00 0.00 O ATOM 26 CG2 THR A 2 -9.187 -10.763 -7.741 1.00 0.00 C ATOM 0 H THR A 2 -8.494 -13.397 -7.188 1.00 0.00 H new ATOM 0 HA THR A 2 -7.207 -11.937 -9.291 1.00 0.00 H new ATOM 0 HB THR A 2 -7.146 -10.165 -7.658 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.052 -10.593 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.551 -9.944 -7.120 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.271 -10.487 -8.792 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.784 -11.655 -7.551 1.00 0.00 H new ATOM 34 N GLU A 3 -4.811 -11.554 -8.492 1.00 0.00 N ATOM 35 CA GLU A 3 -3.376 -11.622 -8.243 1.00 0.00 C ATOM 36 C GLU A 3 -2.968 -10.661 -7.131 1.00 0.00 C ATOM 37 O GLU A 3 -3.418 -9.516 -7.091 1.00 0.00 O ATOM 38 CB GLU A 3 -2.601 -11.300 -9.521 1.00 0.00 C ATOM 39 CG GLU A 3 -2.724 -12.371 -10.594 1.00 0.00 C ATOM 40 CD GLU A 3 -1.935 -12.042 -11.849 1.00 0.00 C ATOM 41 OE1 GLU A 3 -1.436 -10.901 -11.958 1.00 0.00 O ATOM 42 OE2 GLU A 3 -1.816 -12.925 -12.723 1.00 0.00 O ATOM 0 H GLU A 3 -5.088 -10.842 -9.168 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.136 -12.637 -7.925 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.958 -10.352 -9.923 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.548 -11.165 -9.273 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.377 -13.323 -10.192 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.775 -12.499 -10.854 1.00 0.00 H new ATOM 50 N GLU A 4 -2.113 -11.133 -6.230 1.00 0.00 N ATOM 51 CA GLU A 4 -1.641 -10.316 -5.117 1.00 0.00 C ATOM 52 C GLU A 4 -0.273 -9.720 -5.416 1.00 0.00 C ATOM 53 O GLU A 4 0.594 -10.378 -5.991 1.00 0.00 O ATOM 54 CB GLU A 4 -1.576 -11.147 -3.835 1.00 0.00 C ATOM 55 CG GLU A 4 -2.939 -11.578 -3.316 1.00 0.00 C ATOM 56 CD GLU A 4 -2.848 -12.447 -2.076 1.00 0.00 C ATOM 57 OE1 GLU A 4 -1.732 -12.906 -1.750 1.00 0.00 O ATOM 58 OE2 GLU A 4 -3.893 -12.671 -1.430 1.00 0.00 O ATOM 0 H GLU A 4 -1.732 -12.079 -6.249 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.350 -9.500 -4.978 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.970 -12.034 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.069 -10.568 -3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.533 -10.693 -3.091 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.465 -12.124 -4.099 1.00 0.00 H new ATOM 66 N VAL A 5 -0.094 -8.467 -5.022 1.00 0.00 N ATOM 67 CA VAL A 5 1.163 -7.766 -5.242 1.00 0.00 C ATOM 68 C VAL A 5 1.843 -7.437 -3.914 1.00 0.00 C ATOM 69 O VAL A 5 1.231 -6.857 -3.017 1.00 0.00 O ATOM 70 CB VAL A 5 0.928 -6.467 -6.041 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.239 -5.735 -6.300 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.216 -6.774 -7.351 1.00 0.00 C ATOM 0 H VAL A 5 -0.807 -7.913 -4.547 1.00 0.00 H new ATOM 0 HA VAL A 5 1.815 -8.424 -5.816 1.00 0.00 H new ATOM 0 HB VAL A 5 0.294 -5.812 -5.444 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.042 -4.824 -6.865 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.706 -5.479 -5.349 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.908 -6.378 -6.871 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.057 -5.848 -7.904 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.827 -7.452 -7.947 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.746 -7.241 -7.141 1.00 0.00 H new ATOM 82 N ILE A 6 3.113 -7.811 -3.800 1.00 0.00 N ATOM 83 CA ILE A 6 3.883 -7.557 -2.586 1.00 0.00 C ATOM 84 C ILE A 6 4.855 -6.399 -2.790 1.00 0.00 C ATOM 85 O ILE A 6 5.772 -6.489 -3.607 1.00 0.00 O ATOM 86 CB ILE A 6 4.690 -8.799 -2.151 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.841 -10.069 -2.258 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.209 -8.622 -0.732 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.602 -11.332 -1.916 1.00 0.00 C ATOM 0 H ILE A 6 3.632 -8.292 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 6 3.162 -7.307 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 6 5.541 -8.905 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.982 -9.980 -1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.451 -10.152 -3.273 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.776 -9.506 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.855 -7.745 -0.688 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.368 -8.488 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.940 -12.193 -2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.445 -11.444 -2.597 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.969 -11.270 -0.892 1.00 0.00 H new ATOM 101 N VAL A 7 4.659 -5.314 -2.045 1.00 0.00 N ATOM 102 CA VAL A 7 5.535 -4.155 -2.159 1.00 0.00 C ATOM 103 C VAL A 7 6.016 -3.676 -0.792 1.00 0.00 C ATOM 104 O VAL A 7 5.447 -4.031 0.240 1.00 0.00 O ATOM 105 CB VAL A 7 4.851 -2.987 -2.906 1.00 0.00 C ATOM 106 CG1 VAL A 7 4.421 -3.427 -4.295 1.00 0.00 C ATOM 107 CG2 VAL A 7 3.658 -2.452 -2.125 1.00 0.00 C ATOM 0 H VAL A 7 3.908 -5.215 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 7 6.398 -4.480 -2.740 1.00 0.00 H new ATOM 0 HB VAL A 7 5.577 -2.180 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.941 -2.594 -4.808 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.295 -3.748 -4.862 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.718 -4.256 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.200 -1.632 -2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.927 -3.249 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.992 -2.092 -1.152 1.00 0.00 H new ATOM 117 N ILE A 8 7.071 -2.869 -0.800 1.00 0.00 N ATOM 118 CA ILE A 8 7.642 -2.335 0.429 1.00 0.00 C ATOM 119 C ILE A 8 7.683 -0.811 0.396 1.00 0.00 C ATOM 120 O ILE A 8 8.092 -0.207 -0.596 1.00 0.00 O ATOM 121 CB ILE A 8 9.062 -2.878 0.676 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.075 -4.404 0.505 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.534 -2.470 2.067 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.394 -5.062 0.857 1.00 0.00 C ATOM 0 H ILE A 8 7.550 -2.569 -1.649 1.00 0.00 H new ATOM 0 HA ILE A 8 6.997 -2.660 1.246 1.00 0.00 H new ATOM 0 HB ILE A 8 9.750 -2.452 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.291 -4.834 1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.828 -4.644 -0.529 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.539 -2.856 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.545 -1.383 2.143 1.00 0.00 H new ATOM 0 HG23 ILE A 8 8.856 -2.879 2.816 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.315 -6.139 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.181 -4.664 0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.636 -4.857 1.900 1.00 0.00 H new ATOM 136 N ALA A 9 7.245 -0.200 1.488 1.00 0.00 N ATOM 137 CA ALA A 9 7.211 1.253 1.602 1.00 0.00 C ATOM 138 C ALA A 9 8.587 1.825 1.953 1.00 0.00 C ATOM 139 O ALA A 9 9.295 1.282 2.800 1.00 0.00 O ATOM 140 CB ALA A 9 6.178 1.644 2.645 1.00 0.00 C ATOM 0 H ALA A 9 6.905 -0.692 2.314 1.00 0.00 H new ATOM 0 HA ALA A 9 6.932 1.675 0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.146 2.730 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.198 1.277 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.448 1.207 3.606 1.00 0.00 H new ATOM 146 N LYS A 10 8.963 2.922 1.290 1.00 0.00 N ATOM 147 CA LYS A 10 10.260 3.559 1.531 1.00 0.00 C ATOM 148 C LYS A 10 10.146 4.822 2.396 1.00 0.00 C ATOM 149 O LYS A 10 11.133 5.531 2.592 1.00 0.00 O ATOM 150 CB LYS A 10 10.935 3.902 0.202 1.00 0.00 C ATOM 151 CG LYS A 10 11.379 2.680 -0.584 1.00 0.00 C ATOM 152 CD LYS A 10 12.140 3.075 -1.837 1.00 0.00 C ATOM 153 CE LYS A 10 13.499 3.667 -1.502 1.00 0.00 C ATOM 154 NZ LYS A 10 14.238 4.096 -2.721 1.00 0.00 N ATOM 0 H LYS A 10 8.390 3.386 0.585 1.00 0.00 H new ATOM 0 HA LYS A 10 10.868 2.841 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.245 4.485 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.801 4.534 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.010 2.051 0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.508 2.085 -0.858 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.270 2.201 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.556 3.800 -2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.368 4.522 -0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.091 2.930 -0.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.159 4.494 -2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.386 3.276 -3.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.686 4.818 -3.226 1.00 0.00 H new ATOM 168 N TRP A 11 8.956 5.090 2.934 1.00 0.00 N ATOM 169 CA TRP A 11 8.755 6.256 3.796 1.00 0.00 C ATOM 170 C TRP A 11 7.459 6.110 4.604 1.00 0.00 C ATOM 171 O TRP A 11 6.514 5.452 4.167 1.00 0.00 O ATOM 172 CB TRP A 11 8.799 7.564 2.968 1.00 0.00 C ATOM 173 CG TRP A 11 7.485 8.285 2.795 1.00 0.00 C ATOM 174 CD1 TRP A 11 6.982 9.279 3.587 1.00 0.00 C ATOM 175 CD2 TRP A 11 6.517 8.060 1.770 1.00 0.00 C ATOM 176 NE1 TRP A 11 5.759 9.699 3.108 1.00 0.00 N ATOM 177 CE2 TRP A 11 5.446 8.968 1.991 1.00 0.00 C ATOM 178 CE3 TRP A 11 6.448 7.177 0.673 1.00 0.00 C ATOM 179 CZ2 TRP A 11 4.310 9.012 1.140 1.00 0.00 C ATOM 180 CZ3 TRP A 11 5.336 7.213 -0.171 1.00 0.00 C ATOM 181 CH2 TRP A 11 4.273 8.129 0.064 1.00 0.00 C ATOM 0 H TRP A 11 8.122 4.521 2.790 1.00 0.00 H new ATOM 0 HA TRP A 11 9.573 6.313 4.515 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.505 8.246 3.442 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.195 7.331 1.980 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.472 9.678 4.463 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.182 10.433 3.518 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.250 6.478 0.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.503 9.706 1.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.282 6.538 -1.012 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.424 8.140 -0.603 1.00 0.00 H new ATOM 192 N ASP A 12 7.431 6.719 5.786 1.00 0.00 N ATOM 193 CA ASP A 12 6.265 6.646 6.660 1.00 0.00 C ATOM 194 C ASP A 12 5.164 7.605 6.221 1.00 0.00 C ATOM 195 O ASP A 12 5.324 8.824 6.279 1.00 0.00 O ATOM 196 CB ASP A 12 6.667 6.937 8.107 1.00 0.00 C ATOM 197 CG ASP A 12 5.574 6.574 9.093 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.397 6.515 8.680 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.896 6.347 10.277 1.00 0.00 O ATOM 0 H ASP A 12 8.204 7.269 6.161 1.00 0.00 H new ATOM 0 HA ASP A 12 5.869 5.633 6.591 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.572 6.379 8.349 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.908 7.995 8.209 1.00 0.00 H new ATOM 205 N TYR A 13 4.044 7.038 5.784 1.00 0.00 N ATOM 206 CA TYR A 13 2.909 7.832 5.332 1.00 0.00 C ATOM 207 C TYR A 13 1.623 7.411 6.043 1.00 0.00 C ATOM 208 O TYR A 13 1.422 6.236 6.336 1.00 0.00 O ATOM 209 CB TYR A 13 2.753 7.687 3.816 1.00 0.00 C ATOM 210 CG TYR A 13 1.457 8.229 3.255 1.00 0.00 C ATOM 211 CD1 TYR A 13 1.319 9.604 2.969 1.00 0.00 C ATOM 212 CD2 TYR A 13 0.348 7.376 3.019 1.00 0.00 C ATOM 213 CE1 TYR A 13 0.118 10.118 2.459 1.00 0.00 C ATOM 214 CE2 TYR A 13 -0.855 7.888 2.510 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.962 9.257 2.234 1.00 0.00 C ATOM 216 OH TYR A 13 -2.134 9.756 1.740 1.00 0.00 O ATOM 0 H TYR A 13 3.899 6.030 5.734 1.00 0.00 H new ATOM 0 HA TYR A 13 3.097 8.877 5.578 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.584 8.197 3.329 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.831 6.631 3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.150 10.270 3.145 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.431 6.321 3.234 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.027 11.172 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.693 7.231 2.332 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.115 9.726 0.761 1.00 0.00 H new ATOM 226 N THR A 14 0.752 8.384 6.291 1.00 0.00 N ATOM 227 CA THR A 14 -0.525 8.123 6.942 1.00 0.00 C ATOM 228 C THR A 14 -1.664 8.196 5.927 1.00 0.00 C ATOM 229 O THR A 14 -1.716 9.107 5.101 1.00 0.00 O ATOM 230 CB THR A 14 -0.762 9.124 8.073 1.00 0.00 C ATOM 231 OG1 THR A 14 -2.045 8.943 8.647 1.00 0.00 O ATOM 232 CG2 THR A 14 -0.655 10.566 7.626 1.00 0.00 C ATOM 0 H THR A 14 0.909 9.363 6.050 1.00 0.00 H new ATOM 0 HA THR A 14 -0.497 7.119 7.365 1.00 0.00 H new ATOM 0 HB THR A 14 0.024 8.927 8.802 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.175 9.592 9.369 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.834 11.225 8.476 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.343 10.750 7.228 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.397 10.763 6.852 1.00 0.00 H new ATOM 240 N ALA A 15 -2.570 7.227 5.993 1.00 0.00 N ATOM 241 CA ALA A 15 -3.709 7.161 5.085 1.00 0.00 C ATOM 242 C ALA A 15 -4.498 8.470 5.059 1.00 0.00 C ATOM 243 O ALA A 15 -4.729 9.082 6.101 1.00 0.00 O ATOM 244 CB ALA A 15 -4.617 6.018 5.504 1.00 0.00 C ATOM 0 H ALA A 15 -2.536 6.468 6.674 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.329 6.991 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.470 5.965 4.828 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.063 5.080 5.464 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.970 6.188 6.521 1.00 0.00 H new ATOM 250 N GLN A 16 -4.932 8.886 3.866 1.00 0.00 N ATOM 251 CA GLN A 16 -5.720 10.113 3.741 1.00 0.00 C ATOM 252 C GLN A 16 -7.052 9.948 4.465 1.00 0.00 C ATOM 253 O GLN A 16 -7.613 10.910 4.991 1.00 0.00 O ATOM 254 CB GLN A 16 -5.998 10.455 2.268 1.00 0.00 C ATOM 255 CG GLN A 16 -4.897 11.241 1.562 1.00 0.00 C ATOM 256 CD GLN A 16 -4.317 12.364 2.402 1.00 0.00 C ATOM 257 OE1 GLN A 16 -5.035 13.265 2.836 1.00 0.00 O ATOM 258 NE2 GLN A 16 -3.010 12.316 2.633 1.00 0.00 N ATOM 0 H GLN A 16 -4.754 8.400 2.987 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.143 10.923 4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.166 9.527 1.722 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.923 11.029 2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.096 10.557 1.283 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.296 11.659 0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.453 11.550 2.254 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.563 13.045 3.190 1.00 0.00 H new ATOM 267 N GLN A 17 -7.549 8.716 4.483 1.00 0.00 N ATOM 268 CA GLN A 17 -8.817 8.402 5.137 1.00 0.00 C ATOM 269 C GLN A 17 -8.702 7.110 5.939 1.00 0.00 C ATOM 270 O GLN A 17 -7.759 6.342 5.762 1.00 0.00 O ATOM 271 CB GLN A 17 -9.935 8.259 4.101 1.00 0.00 C ATOM 272 CG GLN A 17 -10.287 9.554 3.386 1.00 0.00 C ATOM 273 CD GLN A 17 -11.200 9.326 2.196 1.00 0.00 C ATOM 274 OE1 GLN A 17 -11.201 8.251 1.597 1.00 0.00 O ATOM 275 NE2 GLN A 17 -11.982 10.341 1.847 1.00 0.00 N ATOM 0 H GLN A 17 -7.091 7.914 4.050 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.058 9.222 5.813 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.637 7.517 3.360 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.827 7.875 4.596 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.771 10.233 4.087 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.372 10.041 3.050 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.948 11.215 2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.616 10.247 1.054 1.00 0.00 H new ATOM 284 N ASP A 18 -9.671 6.870 6.815 1.00 0.00 N ATOM 285 CA ASP A 18 -9.674 5.661 7.632 1.00 0.00 C ATOM 286 C ASP A 18 -9.783 4.414 6.761 1.00 0.00 C ATOM 287 O ASP A 18 -9.311 3.340 7.134 1.00 0.00 O ATOM 288 CB ASP A 18 -10.826 5.695 8.639 1.00 0.00 C ATOM 289 CG ASP A 18 -12.183 5.736 7.965 1.00 0.00 C ATOM 290 OD1 ASP A 18 -12.249 6.139 6.785 1.00 0.00 O ATOM 291 OD2 ASP A 18 -13.182 5.363 8.618 1.00 0.00 O ATOM 0 H ASP A 18 -10.462 7.493 6.978 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.730 5.623 8.175 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -10.769 4.816 9.281 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.717 6.568 9.282 1.00 0.00 H new ATOM 297 N GLN A 19 -10.407 4.566 5.600 1.00 0.00 N ATOM 298 CA GLN A 19 -10.583 3.455 4.672 1.00 0.00 C ATOM 299 C GLN A 19 -9.247 3.014 4.082 1.00 0.00 C ATOM 300 O GLN A 19 -9.088 1.857 3.690 1.00 0.00 O ATOM 301 CB GLN A 19 -11.536 3.852 3.544 1.00 0.00 C ATOM 302 CG GLN A 19 -12.985 3.985 3.984 1.00 0.00 C ATOM 303 CD GLN A 19 -13.902 4.393 2.847 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.542 5.221 2.011 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.097 3.813 2.811 1.00 0.00 N ATOM 0 H GLN A 19 -10.801 5.450 5.277 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.008 2.620 5.228 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.206 4.800 3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.474 3.108 2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.324 3.035 4.397 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.052 4.723 4.783 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.355 3.131 3.525 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.757 4.049 2.070 1.00 0.00 H new ATOM 314 N GLU A 20 -8.287 3.937 4.025 1.00 0.00 N ATOM 315 CA GLU A 20 -6.964 3.626 3.484 1.00 0.00 C ATOM 316 C GLU A 20 -6.052 3.111 4.594 1.00 0.00 C ATOM 317 O GLU A 20 -6.454 3.052 5.756 1.00 0.00 O ATOM 318 CB GLU A 20 -6.318 4.838 2.782 1.00 0.00 C ATOM 319 CG GLU A 20 -7.266 5.986 2.463 1.00 0.00 C ATOM 320 CD GLU A 20 -8.370 5.592 1.498 1.00 0.00 C ATOM 321 OE1 GLU A 20 -8.292 4.485 0.925 1.00 0.00 O ATOM 322 OE2 GLU A 20 -9.313 6.390 1.318 1.00 0.00 O ATOM 0 H GLU A 20 -8.399 4.899 4.344 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.095 2.850 2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.514 5.217 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.860 4.498 1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.712 6.349 3.389 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.697 6.813 2.038 1.00 0.00 H new ATOM 330 N LEU A 21 -4.830 2.727 4.235 1.00 0.00 N ATOM 331 CA LEU A 21 -3.883 2.205 5.211 1.00 0.00 C ATOM 332 C LEU A 21 -2.549 2.938 5.134 1.00 0.00 C ATOM 333 O LEU A 21 -2.076 3.280 4.052 1.00 0.00 O ATOM 334 CB LEU A 21 -3.670 0.710 4.983 1.00 0.00 C ATOM 335 CG LEU A 21 -4.788 -0.188 5.513 1.00 0.00 C ATOM 336 CD1 LEU A 21 -5.950 -0.229 4.537 1.00 0.00 C ATOM 337 CD2 LEU A 21 -4.263 -1.589 5.764 1.00 0.00 C ATOM 0 H LEU A 21 -4.475 2.768 3.280 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.300 2.365 6.205 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.558 0.533 3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.733 0.415 5.455 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.145 0.227 6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.735 -0.873 4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.343 0.778 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.607 -0.621 3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.070 -2.218 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.882 -2.007 4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.459 -1.550 6.499 1.00 0.00 H new ATOM 349 N ASP A 22 -1.953 3.174 6.295 1.00 0.00 N ATOM 350 CA ASP A 22 -0.676 3.870 6.378 1.00 0.00 C ATOM 351 C ASP A 22 0.487 2.939 6.047 1.00 0.00 C ATOM 352 O ASP A 22 0.377 1.719 6.164 1.00 0.00 O ATOM 353 CB ASP A 22 -0.489 4.457 7.779 1.00 0.00 C ATOM 354 CG ASP A 22 -0.603 3.411 8.871 1.00 0.00 C ATOM 355 OD1 ASP A 22 -0.111 3.667 9.991 1.00 0.00 O ATOM 356 OD2 ASP A 22 -1.182 2.336 8.608 1.00 0.00 O ATOM 0 H ASP A 22 -2.336 2.892 7.197 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.685 4.676 5.644 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.488 4.936 7.841 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.235 5.234 7.946 1.00 0.00 H new ATOM 362 N ILE A 23 1.607 3.533 5.647 1.00 0.00 N ATOM 363 CA ILE A 23 2.805 2.773 5.312 1.00 0.00 C ATOM 364 C ILE A 23 4.004 3.322 6.080 1.00 0.00 C ATOM 365 O ILE A 23 4.003 4.484 6.480 1.00 0.00 O ATOM 366 CB ILE A 23 3.101 2.807 3.793 1.00 0.00 C ATOM 367 CG1 ILE A 23 3.341 4.245 3.311 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.956 2.171 3.020 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.914 4.352 1.901 1.00 0.00 C ATOM 0 H ILE A 23 1.709 4.543 5.547 1.00 0.00 H new ATOM 0 HA ILE A 23 2.627 1.736 5.597 1.00 0.00 H new ATOM 0 HB ILE A 23 4.010 2.234 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.398 4.790 3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.022 4.738 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.176 2.201 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.835 1.135 3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.035 2.720 3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.051 5.402 1.643 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.875 3.839 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.226 3.891 1.193 1.00 0.00 H new ATOM 381 N LYS A 24 5.022 2.488 6.293 1.00 0.00 N ATOM 382 CA LYS A 24 6.214 2.921 7.025 1.00 0.00 C ATOM 383 C LYS A 24 7.424 3.004 6.101 1.00 0.00 C ATOM 384 O LYS A 24 7.357 2.611 4.937 1.00 0.00 O ATOM 385 CB LYS A 24 6.514 1.981 8.190 1.00 0.00 C ATOM 386 CG LYS A 24 5.411 1.934 9.236 1.00 0.00 C ATOM 387 CD LYS A 24 5.705 0.904 10.314 1.00 0.00 C ATOM 388 CE LYS A 24 4.711 0.998 11.460 1.00 0.00 C ATOM 389 NZ LYS A 24 4.922 -0.077 12.470 1.00 0.00 N ATOM 0 H LYS A 24 5.047 1.520 5.974 1.00 0.00 H new ATOM 0 HA LYS A 24 6.010 3.915 7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.678 0.976 7.802 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.443 2.293 8.668 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.300 2.918 9.693 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.462 1.697 8.755 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.670 -0.096 9.882 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.716 1.052 10.694 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.804 1.971 11.942 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.697 0.932 11.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.224 0.023 13.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.809 -1.006 12.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.881 0.001 12.865 1.00 0.00 H new ATOM 403 N LYS A 25 8.524 3.534 6.620 1.00 0.00 N ATOM 404 CA LYS A 25 9.740 3.690 5.830 1.00 0.00 C ATOM 405 C LYS A 25 10.388 2.357 5.465 1.00 0.00 C ATOM 406 O LYS A 25 11.274 2.316 4.610 1.00 0.00 O ATOM 407 CB LYS A 25 10.743 4.583 6.557 1.00 0.00 C ATOM 408 CG LYS A 25 11.152 4.060 7.920 1.00 0.00 C ATOM 409 CD LYS A 25 11.957 5.096 8.689 1.00 0.00 C ATOM 410 CE LYS A 25 11.973 4.791 10.175 1.00 0.00 C ATOM 411 NZ LYS A 25 12.599 3.471 10.461 1.00 0.00 N ATOM 0 H LYS A 25 8.600 3.863 7.583 1.00 0.00 H new ATOM 0 HA LYS A 25 9.443 4.165 4.895 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.633 4.692 5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.312 5.577 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.263 3.790 8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.743 3.152 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.979 5.120 8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.532 6.086 8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.519 5.574 10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.953 4.801 10.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.653 3.328 11.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.025 2.715 10.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.557 3.446 10.057 1.00 0.00 H new ATOM 425 N ASN A 26 9.960 1.271 6.098 1.00 0.00 N ATOM 426 CA ASN A 26 10.532 -0.034 5.798 1.00 0.00 C ATOM 427 C ASN A 26 9.531 -1.155 6.056 1.00 0.00 C ATOM 428 O ASN A 26 9.914 -2.277 6.385 1.00 0.00 O ATOM 429 CB ASN A 26 11.793 -0.257 6.633 1.00 0.00 C ATOM 430 CG ASN A 26 12.535 -1.516 6.235 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.275 -2.097 5.181 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.464 -1.948 7.078 1.00 0.00 N ATOM 0 H ASN A 26 9.231 1.267 6.811 1.00 0.00 H new ATOM 0 HA ASN A 26 10.790 -0.051 4.739 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.455 0.602 6.522 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.522 -0.317 7.687 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.995 -2.792 6.863 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.648 -1.436 7.941 1.00 0.00 H new ATOM 439 N GLU A 27 8.251 -0.849 5.905 1.00 0.00 N ATOM 440 CA GLU A 27 7.205 -1.837 6.121 1.00 0.00 C ATOM 441 C GLU A 27 6.732 -2.432 4.794 1.00 0.00 C ATOM 442 O GLU A 27 6.621 -1.728 3.791 1.00 0.00 O ATOM 443 CB GLU A 27 6.029 -1.204 6.875 1.00 0.00 C ATOM 444 CG GLU A 27 4.813 -2.106 6.995 1.00 0.00 C ATOM 445 CD GLU A 27 3.574 -1.379 7.479 1.00 0.00 C ATOM 446 OE1 GLU A 27 2.484 -1.988 7.455 1.00 0.00 O ATOM 447 OE2 GLU A 27 3.690 -0.204 7.881 1.00 0.00 O ATOM 0 H GLU A 27 7.912 0.074 5.634 1.00 0.00 H new ATOM 0 HA GLU A 27 7.616 -2.646 6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.361 -0.924 7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.738 -0.285 6.367 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.606 -2.556 6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.040 -2.921 7.683 1.00 0.00 H new ATOM 455 N ARG A 28 6.446 -3.732 4.804 1.00 0.00 N ATOM 456 CA ARG A 28 5.979 -4.427 3.617 1.00 0.00 C ATOM 457 C ARG A 28 4.453 -4.444 3.545 1.00 0.00 C ATOM 458 O ARG A 28 3.787 -4.953 4.447 1.00 0.00 O ATOM 459 CB ARG A 28 6.502 -5.859 3.622 1.00 0.00 C ATOM 460 CG ARG A 28 8.008 -5.969 3.785 1.00 0.00 C ATOM 461 CD ARG A 28 8.473 -7.407 3.617 1.00 0.00 C ATOM 462 NE ARG A 28 8.522 -8.123 4.892 1.00 0.00 N ATOM 463 CZ ARG A 28 9.604 -8.208 5.669 1.00 0.00 C ATOM 464 NH1 ARG A 28 10.734 -7.597 5.333 1.00 0.00 N ATOM 465 NH2 ARG A 28 9.548 -8.900 6.799 1.00 0.00 N ATOM 0 H ARG A 28 6.532 -4.325 5.630 1.00 0.00 H new ATOM 0 HA ARG A 28 6.356 -3.894 2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.019 -6.408 4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.212 -6.344 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.504 -5.335 3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.298 -5.602 4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.800 -7.928 2.935 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.462 -7.416 3.158 1.00 0.00 H new ATOM 0 HE ARG A 28 7.672 -8.589 5.209 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.783 -7.054 4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.553 -7.671 5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.681 -9.364 7.070 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.372 -8.968 7.397 1.00 0.00 H new ATOM 479 N LEU A 29 3.905 -3.895 2.463 1.00 0.00 N ATOM 480 CA LEU A 29 2.459 -3.857 2.271 1.00 0.00 C ATOM 481 C LEU A 29 2.054 -4.682 1.050 1.00 0.00 C ATOM 482 O LEU A 29 2.809 -4.787 0.084 1.00 0.00 O ATOM 483 CB LEU A 29 1.986 -2.412 2.084 1.00 0.00 C ATOM 484 CG LEU A 29 1.998 -1.515 3.328 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.716 -1.699 4.134 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.220 -1.774 4.193 1.00 0.00 C ATOM 0 H LEU A 29 4.441 -3.471 1.706 1.00 0.00 H new ATOM 0 HA LEU A 29 1.990 -4.281 3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.611 -1.946 1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.969 -2.435 1.691 1.00 0.00 H new ATOM 0 HG LEU A 29 2.050 -0.480 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.743 -1.055 5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.143 -1.435 3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.631 -2.739 4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.194 -1.120 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.221 -2.814 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.123 -1.574 3.616 1.00 0.00 H new ATOM 498 N TRP A 30 0.857 -5.263 1.093 1.00 0.00 N ATOM 499 CA TRP A 30 0.360 -6.072 -0.018 1.00 0.00 C ATOM 500 C TRP A 30 -0.617 -5.273 -0.873 1.00 0.00 C ATOM 501 O TRP A 30 -1.742 -4.993 -0.456 1.00 0.00 O ATOM 502 CB TRP A 30 -0.307 -7.341 0.511 1.00 0.00 C ATOM 503 CG TRP A 30 0.650 -8.244 1.224 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.712 -8.903 0.674 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.640 -8.579 2.613 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.373 -9.634 1.634 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.740 -9.459 2.837 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.191 -8.228 3.710 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.031 -9.991 4.117 1.00 0.00 C ATOM 510 CZ3 TRP A 30 0.096 -8.754 4.978 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.201 -9.628 5.173 1.00 0.00 C ATOM 0 H TRP A 30 0.215 -5.189 1.882 1.00 0.00 H new ATOM 0 HA TRP A 30 1.206 -6.356 -0.644 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.114 -7.066 1.190 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.760 -7.882 -0.320 1.00 0.00 H new ATOM 0 HD1 TRP A 30 1.993 -8.857 -0.368 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.199 -10.212 1.476 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.032 -7.565 3.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 2.869 -10.656 4.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.531 -8.492 5.818 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.400 -10.018 6.160 1.00 0.00 H new ATOM 522 N LEU A 31 -0.167 -4.886 -2.064 1.00 0.00 N ATOM 523 CA LEU A 31 -0.982 -4.089 -2.979 1.00 0.00 C ATOM 524 C LEU A 31 -1.880 -4.952 -3.862 1.00 0.00 C ATOM 525 O LEU A 31 -1.560 -6.099 -4.172 1.00 0.00 O ATOM 526 CB LEU A 31 -0.079 -3.210 -3.850 1.00 0.00 C ATOM 527 CG LEU A 31 -0.455 -1.724 -3.872 1.00 0.00 C ATOM 528 CD1 LEU A 31 0.505 -0.910 -3.016 1.00 0.00 C ATOM 529 CD2 LEU A 31 -0.485 -1.195 -5.300 1.00 0.00 C ATOM 0 H LEU A 31 0.762 -5.112 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.634 -3.462 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.948 -3.305 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.101 -3.591 -4.871 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.455 -1.622 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.218 0.141 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.466 -1.266 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.519 -1.021 -3.401 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.754 -0.139 -5.291 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.499 -1.315 -5.753 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.221 -1.752 -5.879 1.00 0.00 H new ATOM 541 N LEU A 32 -3.006 -4.370 -4.268 1.00 0.00 N ATOM 542 CA LEU A 32 -3.966 -5.055 -5.126 1.00 0.00 C ATOM 543 C LEU A 32 -4.058 -4.390 -6.505 1.00 0.00 C ATOM 544 O LEU A 32 -4.477 -5.020 -7.476 1.00 0.00 O ATOM 545 CB LEU A 32 -5.344 -5.079 -4.465 1.00 0.00 C ATOM 546 CG LEU A 32 -5.353 -5.579 -3.020 1.00 0.00 C ATOM 547 CD1 LEU A 32 -5.199 -4.416 -2.062 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.628 -6.360 -2.726 1.00 0.00 C ATOM 0 H LEU A 32 -3.276 -3.420 -4.014 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.617 -6.078 -5.266 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.761 -4.072 -4.489 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.005 -5.711 -5.058 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.508 -6.254 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.207 -4.786 -1.037 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.255 -3.907 -2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.024 -3.717 -2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.613 -6.706 -1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.493 -5.715 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.691 -7.218 -3.395 1.00 0.00 H new ATOM 560 N ASP A 33 -3.671 -3.115 -6.585 1.00 0.00 N ATOM 561 CA ASP A 33 -3.718 -2.371 -7.843 1.00 0.00 C ATOM 562 C ASP A 33 -2.856 -1.117 -7.763 1.00 0.00 C ATOM 563 O ASP A 33 -3.080 -0.250 -6.917 1.00 0.00 O ATOM 564 CB ASP A 33 -5.160 -1.989 -8.180 1.00 0.00 C ATOM 565 CG ASP A 33 -5.297 -1.419 -9.579 1.00 0.00 C ATOM 566 OD1 ASP A 33 -6.415 -1.472 -10.136 1.00 0.00 O ATOM 567 OD2 ASP A 33 -4.287 -0.922 -10.118 1.00 0.00 O ATOM 0 H ASP A 33 -3.321 -2.577 -5.792 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.325 -3.013 -8.631 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.797 -2.868 -8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.517 -1.257 -7.456 1.00 0.00 H new ATOM 573 N ASP A 34 -1.869 -1.026 -8.648 1.00 0.00 N ATOM 574 CA ASP A 34 -0.971 0.123 -8.683 1.00 0.00 C ATOM 575 C ASP A 34 -1.084 0.882 -10.006 1.00 0.00 C ATOM 576 O ASP A 34 -0.185 1.639 -10.372 1.00 0.00 O ATOM 577 CB ASP A 34 0.473 -0.334 -8.480 1.00 0.00 C ATOM 578 CG ASP A 34 0.922 -1.313 -9.548 1.00 0.00 C ATOM 579 OD1 ASP A 34 0.050 -1.960 -10.164 1.00 0.00 O ATOM 580 OD2 ASP A 34 2.146 -1.432 -9.768 1.00 0.00 O ATOM 0 H ASP A 34 -1.670 -1.736 -9.353 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.262 0.796 -7.876 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.131 0.535 -8.487 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.570 -0.800 -7.499 1.00 0.00 H new ATOM 586 N SER A 35 -2.187 0.676 -10.724 1.00 0.00 N ATOM 587 CA SER A 35 -2.396 1.345 -12.006 1.00 0.00 C ATOM 588 C SER A 35 -2.922 2.766 -11.813 1.00 0.00 C ATOM 589 O SER A 35 -2.590 3.670 -12.581 1.00 0.00 O ATOM 590 CB SER A 35 -3.374 0.543 -12.867 1.00 0.00 C ATOM 591 OG SER A 35 -3.435 1.061 -14.185 1.00 0.00 O ATOM 0 H SER A 35 -2.945 0.055 -10.442 1.00 0.00 H new ATOM 0 HA SER A 35 -1.432 1.404 -12.512 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.065 -0.502 -12.897 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.366 0.569 -12.416 1.00 0.00 H new ATOM 0 HG SER A 35 -4.065 0.531 -14.716 1.00 0.00 H new ATOM 597 N LYS A 36 -3.747 2.955 -10.790 1.00 0.00 N ATOM 598 CA LYS A 36 -4.329 4.263 -10.497 1.00 0.00 C ATOM 599 C LYS A 36 -3.416 5.097 -9.615 1.00 0.00 C ATOM 600 O LYS A 36 -2.538 4.568 -8.935 1.00 0.00 O ATOM 601 CB LYS A 36 -5.679 4.086 -9.807 1.00 0.00 C ATOM 602 CG LYS A 36 -6.817 3.772 -10.763 1.00 0.00 C ATOM 603 CD LYS A 36 -7.082 4.929 -11.713 1.00 0.00 C ATOM 604 CE LYS A 36 -8.313 4.679 -12.569 1.00 0.00 C ATOM 605 NZ LYS A 36 -8.044 3.699 -13.657 1.00 0.00 N ATOM 0 H LYS A 36 -4.030 2.217 -10.146 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.460 4.788 -11.443 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.600 3.283 -9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.918 4.997 -9.258 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.575 2.877 -11.336 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.721 3.552 -10.195 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.216 5.847 -11.141 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.215 5.078 -12.356 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.123 4.310 -11.940 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.650 5.620 -13.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.908 3.556 -14.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.288 4.062 -14.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.747 2.793 -13.242 1.00 0.00 H new ATOM 619 N THR A 37 -3.648 6.411 -9.612 1.00 0.00 N ATOM 620 CA THR A 37 -2.865 7.325 -8.789 1.00 0.00 C ATOM 621 C THR A 37 -2.957 6.905 -7.327 1.00 0.00 C ATOM 622 O THR A 37 -1.993 7.011 -6.568 1.00 0.00 O ATOM 623 CB THR A 37 -3.367 8.757 -8.966 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.416 9.101 -10.341 1.00 0.00 O ATOM 625 CG2 THR A 37 -2.504 9.783 -8.269 1.00 0.00 C ATOM 0 H THR A 37 -4.372 6.863 -10.171 1.00 0.00 H new ATOM 0 HA THR A 37 -1.822 7.286 -9.103 1.00 0.00 H new ATOM 0 HB THR A 37 -4.360 8.775 -8.516 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.741 10.021 -10.437 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.916 10.778 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.481 9.573 -7.200 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.491 9.739 -8.669 1.00 0.00 H new ATOM 633 N TRP A 38 -4.120 6.379 -6.959 1.00 0.00 N ATOM 634 CA TRP A 38 -4.344 5.883 -5.610 1.00 0.00 C ATOM 635 C TRP A 38 -4.179 4.372 -5.622 1.00 0.00 C ATOM 636 O TRP A 38 -4.784 3.683 -6.443 1.00 0.00 O ATOM 637 CB TRP A 38 -5.731 6.278 -5.104 1.00 0.00 C ATOM 638 CG TRP A 38 -5.959 7.759 -5.114 1.00 0.00 C ATOM 639 CD1 TRP A 38 -5.918 8.588 -6.201 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.253 8.590 -3.984 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.169 9.888 -5.823 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.380 9.926 -4.470 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.428 8.347 -2.595 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.673 11.014 -3.613 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.718 9.427 -1.745 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.838 10.747 -2.258 1.00 0.00 C ATOM 0 H TRP A 38 -4.924 6.286 -7.580 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.618 6.327 -4.930 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.488 5.795 -5.722 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -5.862 5.903 -4.089 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.717 8.268 -7.213 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.194 10.693 -6.449 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.339 7.346 -2.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.765 12.019 -3.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.852 9.252 -0.688 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.062 11.559 -1.582 1.00 0.00 H new ATOM 657 N TRP A 39 -3.326 3.859 -4.749 1.00 0.00 N ATOM 658 CA TRP A 39 -3.057 2.430 -4.717 1.00 0.00 C ATOM 659 C TRP A 39 -3.839 1.710 -3.630 1.00 0.00 C ATOM 660 O TRP A 39 -3.849 2.128 -2.473 1.00 0.00 O ATOM 661 CB TRP A 39 -1.557 2.194 -4.524 1.00 0.00 C ATOM 662 CG TRP A 39 -0.737 2.568 -5.726 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.149 3.312 -6.798 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.628 2.217 -5.981 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.128 3.450 -7.709 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.978 2.789 -7.240 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.605 1.471 -5.271 1.00 0.00 C ATOM 668 CZ2 TRP A 39 2.270 2.636 -7.804 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.884 1.317 -5.828 1.00 0.00 C ATOM 670 CH2 TRP A 39 3.207 1.898 -7.085 1.00 0.00 C ATOM 0 H TRP A 39 -2.812 4.406 -4.058 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.384 2.017 -5.671 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.213 2.770 -3.665 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.389 1.143 -4.291 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.137 3.732 -6.913 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.184 3.961 -8.590 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.367 1.028 -4.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.519 3.077 -8.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.633 0.750 -5.295 1.00 0.00 H new ATOM 0 HH2 TRP A 39 4.199 1.764 -7.490 1.00 0.00 H new ATOM 681 N ARG A 40 -4.469 0.602 -4.013 1.00 0.00 N ATOM 682 CA ARG A 40 -5.225 -0.208 -3.073 1.00 0.00 C ATOM 683 C ARG A 40 -4.291 -1.218 -2.434 1.00 0.00 C ATOM 684 O ARG A 40 -3.587 -1.944 -3.134 1.00 0.00 O ATOM 685 CB ARG A 40 -6.381 -0.925 -3.770 1.00 0.00 C ATOM 686 CG ARG A 40 -7.454 -1.413 -2.808 1.00 0.00 C ATOM 687 CD ARG A 40 -8.315 -2.502 -3.427 1.00 0.00 C ATOM 688 NE ARG A 40 -9.244 -3.083 -2.456 1.00 0.00 N ATOM 689 CZ ARG A 40 -9.805 -4.287 -2.582 1.00 0.00 C ATOM 690 NH1 ARG A 40 -9.544 -5.049 -3.638 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.634 -4.731 -1.646 1.00 0.00 N ATOM 0 H ARG A 40 -4.468 0.248 -4.970 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.651 0.440 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.834 -0.249 -4.496 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.989 -1.775 -4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.983 -1.793 -1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.085 -0.575 -2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.877 -2.088 -4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.674 -3.286 -3.830 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.477 -2.532 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.909 -4.715 -4.363 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.979 -5.968 -3.724 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.841 -4.152 -0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.064 -5.651 -1.740 1.00 0.00 H new ATOM 705 N VAL A 41 -4.250 -1.240 -1.111 1.00 0.00 N ATOM 706 CA VAL A 41 -3.349 -2.137 -0.407 1.00 0.00 C ATOM 707 C VAL A 41 -4.019 -2.818 0.791 1.00 0.00 C ATOM 708 O VAL A 41 -5.053 -2.363 1.280 1.00 0.00 O ATOM 709 CB VAL A 41 -2.086 -1.343 0.026 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.297 -0.527 1.307 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.889 -2.260 0.149 1.00 0.00 C ATOM 0 H VAL A 41 -4.825 -0.652 -0.508 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.062 -2.941 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.889 -0.618 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.378 0.004 1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.101 0.192 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.562 -1.196 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.017 -1.681 0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.094 -3.027 0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.693 -2.733 -0.813 1.00 0.00 H new ATOM 721 N ARG A 42 -3.412 -3.905 1.260 1.00 0.00 N ATOM 722 CA ARG A 42 -3.932 -4.647 2.399 1.00 0.00 C ATOM 723 C ARG A 42 -2.824 -4.892 3.416 1.00 0.00 C ATOM 724 O ARG A 42 -1.656 -5.024 3.053 1.00 0.00 O ATOM 725 CB ARG A 42 -4.527 -5.982 1.941 1.00 0.00 C ATOM 726 CG ARG A 42 -5.082 -6.819 3.082 1.00 0.00 C ATOM 727 CD ARG A 42 -5.706 -8.114 2.584 1.00 0.00 C ATOM 728 NE ARG A 42 -6.336 -8.869 3.668 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.863 -10.087 3.527 1.00 0.00 C ATOM 730 NH1 ARG A 42 -6.842 -10.701 2.349 1.00 0.00 N ATOM 731 NH2 ARG A 42 -7.413 -10.692 4.572 1.00 0.00 N ATOM 0 H ARG A 42 -2.555 -4.291 0.864 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.719 -4.056 2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.323 -5.789 1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.759 -6.554 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.282 -7.049 3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.830 -6.241 3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.449 -7.888 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.939 -8.728 2.112 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.375 -8.436 4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.420 -10.242 1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.247 -11.632 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.432 -10.226 5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.817 -11.623 4.468 1.00 0.00 H new ATOM 745 N ASN A 43 -3.194 -4.942 4.693 1.00 0.00 N ATOM 746 CA ASN A 43 -2.214 -5.162 5.760 1.00 0.00 C ATOM 747 C ASN A 43 -2.473 -6.465 6.517 1.00 0.00 C ATOM 748 O ASN A 43 -3.498 -7.119 6.326 1.00 0.00 O ATOM 749 CB ASN A 43 -2.214 -3.982 6.736 1.00 0.00 C ATOM 750 CG ASN A 43 -3.504 -3.873 7.532 1.00 0.00 C ATOM 751 OD1 ASN A 43 -4.489 -4.551 7.235 1.00 0.00 O ATOM 752 ND2 ASN A 43 -3.505 -3.017 8.548 1.00 0.00 N ATOM 0 H ASN A 43 -4.156 -4.835 5.015 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.235 -5.242 5.288 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.376 -4.087 7.425 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.057 -3.058 6.180 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.344 -2.902 9.117 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.667 -2.475 8.759 1.00 0.00 H new ATOM 759 N ALA A 44 -1.528 -6.825 7.383 1.00 0.00 N ATOM 760 CA ALA A 44 -1.629 -8.041 8.185 1.00 0.00 C ATOM 761 C ALA A 44 -2.836 -8.006 9.123 1.00 0.00 C ATOM 762 O ALA A 44 -3.277 -9.045 9.615 1.00 0.00 O ATOM 763 CB ALA A 44 -0.353 -8.242 8.985 1.00 0.00 C ATOM 0 H ALA A 44 -0.677 -6.287 7.547 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.767 -8.878 7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.436 -9.151 9.581 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.493 -8.331 8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.199 -7.389 9.645 1.00 0.00 H new ATOM 769 N ALA A 45 -3.372 -6.811 9.363 1.00 0.00 N ATOM 770 CA ALA A 45 -4.530 -6.651 10.235 1.00 0.00 C ATOM 771 C ALA A 45 -5.843 -6.996 9.522 1.00 0.00 C ATOM 772 O ALA A 45 -6.918 -6.781 10.077 1.00 0.00 O ATOM 773 CB ALA A 45 -4.586 -5.230 10.776 1.00 0.00 C ATOM 0 H ALA A 45 -3.021 -5.940 8.965 1.00 0.00 H new ATOM 0 HA ALA A 45 -4.414 -7.352 11.062 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -5.454 -5.122 11.426 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.680 -5.021 11.344 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.664 -4.528 9.946 1.00 0.00 H new ATOM 779 N ASN A 46 -5.755 -7.510 8.289 1.00 0.00 N ATOM 780 CA ASN A 46 -6.931 -7.861 7.505 1.00 0.00 C ATOM 781 C ASN A 46 -7.718 -6.617 7.107 1.00 0.00 C ATOM 782 O ASN A 46 -8.913 -6.689 6.825 1.00 0.00 O ATOM 783 CB ASN A 46 -7.825 -8.839 8.269 1.00 0.00 C ATOM 784 CG ASN A 46 -7.141 -10.169 8.517 1.00 0.00 C ATOM 785 OD1 ASN A 46 -6.222 -10.554 7.791 1.00 0.00 O ATOM 786 ND2 ASN A 46 -7.585 -10.880 9.547 1.00 0.00 N ATOM 0 H ASN A 46 -4.870 -7.691 7.815 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.587 -8.351 6.594 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.112 -8.397 9.223 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.743 -9.005 7.706 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.163 -11.783 9.763 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.348 -10.523 10.122 1.00 0.00 H new ATOM 793 N ARG A 47 -7.031 -5.478 7.064 1.00 0.00 N ATOM 794 CA ARG A 47 -7.652 -4.223 6.678 1.00 0.00 C ATOM 795 C ARG A 47 -7.110 -3.771 5.327 1.00 0.00 C ATOM 796 O ARG A 47 -5.898 -3.708 5.128 1.00 0.00 O ATOM 797 CB ARG A 47 -7.394 -3.149 7.737 1.00 0.00 C ATOM 798 CG ARG A 47 -8.145 -3.382 9.038 1.00 0.00 C ATOM 799 CD ARG A 47 -7.818 -2.311 10.068 1.00 0.00 C ATOM 800 NE ARG A 47 -8.488 -2.549 11.347 1.00 0.00 N ATOM 801 CZ ARG A 47 -8.214 -1.884 12.470 1.00 0.00 C ATOM 802 NH1 ARG A 47 -7.279 -0.938 12.484 1.00 0.00 N ATOM 803 NH2 ARG A 47 -8.877 -2.164 13.584 1.00 0.00 N ATOM 0 H ARG A 47 -6.040 -5.403 7.294 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.728 -4.375 6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.325 -3.107 7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.677 -2.177 7.333 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.218 -3.387 8.845 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.888 -4.363 9.437 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.740 -2.278 10.225 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -8.113 -1.336 9.681 1.00 0.00 H new ATOM 0 HE ARG A 47 -9.210 -3.269 11.382 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.765 -0.716 11.631 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.076 -0.434 13.347 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -9.596 -2.888 13.581 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.668 -1.656 14.443 1.00 0.00 H new ATOM 817 N THR A 48 -8.008 -3.465 4.398 1.00 0.00 N ATOM 818 CA THR A 48 -7.600 -3.025 3.067 1.00 0.00 C ATOM 819 C THR A 48 -8.002 -1.573 2.838 1.00 0.00 C ATOM 820 O THR A 48 -8.885 -1.054 3.522 1.00 0.00 O ATOM 821 CB THR A 48 -8.230 -3.915 1.995 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.604 -3.609 1.834 1.00 0.00 O ATOM 823 CG2 THR A 48 -8.120 -5.391 2.305 1.00 0.00 C ATOM 0 H THR A 48 -9.017 -3.513 4.539 1.00 0.00 H new ATOM 0 HA THR A 48 -6.515 -3.104 2.999 1.00 0.00 H new ATOM 0 HB THR A 48 -7.671 -3.710 1.082 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.989 -4.187 1.143 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.586 -5.966 1.505 1.00 0.00 H new ATOM 0 HG22 THR A 48 -7.069 -5.668 2.386 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.625 -5.604 3.247 1.00 0.00 H new ATOM 831 N GLY A 49 -7.346 -0.914 1.886 1.00 0.00 N ATOM 832 CA GLY A 49 -7.656 0.478 1.616 1.00 0.00 C ATOM 833 C GLY A 49 -6.901 1.043 0.424 1.00 0.00 C ATOM 834 O GLY A 49 -6.077 0.356 -0.171 1.00 0.00 O ATOM 0 H GLY A 49 -6.612 -1.315 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.727 0.576 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.423 1.073 2.499 1.00 0.00 H new ATOM 838 N TYR A 50 -7.188 2.302 0.076 1.00 0.00 N ATOM 839 CA TYR A 50 -6.535 2.959 -1.061 1.00 0.00 C ATOM 840 C TYR A 50 -5.686 4.157 -0.629 1.00 0.00 C ATOM 841 O TYR A 50 -6.217 5.195 -0.237 1.00 0.00 O ATOM 842 CB TYR A 50 -7.580 3.447 -2.067 1.00 0.00 C ATOM 843 CG TYR A 50 -8.492 2.365 -2.604 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.617 1.929 -1.866 1.00 0.00 C ATOM 845 CD2 TYR A 50 -8.251 1.774 -3.865 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.473 0.932 -2.369 1.00 0.00 C ATOM 847 CE2 TYR A 50 -9.104 0.779 -4.376 1.00 0.00 C ATOM 848 CZ TYR A 50 -10.212 0.362 -3.624 1.00 0.00 C ATOM 849 OH TYR A 50 -11.050 -0.610 -4.123 1.00 0.00 O ATOM 0 H TYR A 50 -7.867 2.886 0.565 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.882 2.215 -1.517 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.190 4.216 -1.593 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.066 3.919 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.822 2.368 -0.901 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.398 2.092 -4.446 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.326 0.607 -1.792 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.907 0.339 -5.342 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.729 -0.899 -5.003 1.00 0.00 H new ATOM 859 N VAL A 51 -4.367 4.019 -0.739 1.00 0.00 N ATOM 860 CA VAL A 51 -3.447 5.103 -0.394 1.00 0.00 C ATOM 861 C VAL A 51 -2.554 5.453 -1.588 1.00 0.00 C ATOM 862 O VAL A 51 -1.911 4.569 -2.154 1.00 0.00 O ATOM 863 CB VAL A 51 -2.533 4.751 0.800 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.217 5.092 2.107 1.00 0.00 C ATOM 865 CG2 VAL A 51 -2.117 3.286 0.766 1.00 0.00 C ATOM 0 H VAL A 51 -3.910 3.167 -1.064 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.073 5.951 -0.116 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.626 5.350 0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.560 4.838 2.939 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.440 6.159 2.133 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.144 4.525 2.191 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.474 3.070 1.620 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.004 2.655 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.574 3.083 -0.157 1.00 0.00 H new ATOM 875 N PRO A 52 -2.481 6.739 -1.987 1.00 0.00 N ATOM 876 CA PRO A 52 -1.638 7.160 -3.111 1.00 0.00 C ATOM 877 C PRO A 52 -0.163 7.217 -2.722 1.00 0.00 C ATOM 878 O PRO A 52 0.478 8.265 -2.816 1.00 0.00 O ATOM 879 CB PRO A 52 -2.166 8.558 -3.434 1.00 0.00 C ATOM 880 CG PRO A 52 -2.664 9.076 -2.130 1.00 0.00 C ATOM 881 CD PRO A 52 -3.193 7.883 -1.379 1.00 0.00 C ATOM 0 HA PRO A 52 -1.686 6.469 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.381 9.195 -3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.963 8.520 -4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -1.863 9.563 -1.573 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.446 9.820 -2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -2.988 7.960 -0.311 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.273 7.787 -1.490 1.00 0.00 H new ATOM 889 N SER A 53 0.371 6.084 -2.277 1.00 0.00 N ATOM 890 CA SER A 53 1.764 6.009 -1.866 1.00 0.00 C ATOM 891 C SER A 53 2.696 6.201 -3.052 1.00 0.00 C ATOM 892 O SER A 53 3.025 5.247 -3.755 1.00 0.00 O ATOM 893 CB SER A 53 2.049 4.667 -1.188 1.00 0.00 C ATOM 894 OG SER A 53 1.246 3.636 -1.737 1.00 0.00 O ATOM 0 H SER A 53 -0.142 5.206 -2.193 1.00 0.00 H new ATOM 0 HA SER A 53 1.947 6.813 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.102 4.413 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.859 4.749 -0.118 1.00 0.00 H new ATOM 0 HG SER A 53 1.449 2.789 -1.288 1.00 0.00 H new ATOM 900 N ASN A 54 3.134 7.438 -3.262 1.00 0.00 N ATOM 901 CA ASN A 54 4.045 7.744 -4.354 1.00 0.00 C ATOM 902 C ASN A 54 5.338 6.957 -4.188 1.00 0.00 C ATOM 903 O ASN A 54 5.704 6.150 -5.042 1.00 0.00 O ATOM 904 CB ASN A 54 4.343 9.244 -4.390 1.00 0.00 C ATOM 905 CG ASN A 54 5.162 9.640 -5.602 1.00 0.00 C ATOM 906 OD1 ASN A 54 5.386 8.831 -6.502 1.00 0.00 O ATOM 907 ND2 ASN A 54 5.613 10.888 -5.631 1.00 0.00 N ATOM 0 H ASN A 54 2.872 8.242 -2.691 1.00 0.00 H new ATOM 0 HA ASN A 54 3.575 7.459 -5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.405 9.798 -4.392 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.879 9.527 -3.484 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.170 11.211 -6.422 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.403 11.524 -4.862 1.00 0.00 H new ATOM 914 N TYR A 55 6.024 7.197 -3.076 1.00 0.00 N ATOM 915 CA TYR A 55 7.268 6.511 -2.792 1.00 0.00 C ATOM 916 C TYR A 55 7.073 5.148 -2.140 1.00 0.00 C ATOM 917 O TYR A 55 6.924 5.010 -0.933 1.00 0.00 O ATOM 918 CB TYR A 55 8.243 7.386 -2.000 1.00 0.00 C ATOM 919 CG TYR A 55 8.357 8.796 -2.517 1.00 0.00 C ATOM 920 CD1 TYR A 55 9.198 9.106 -3.608 1.00 0.00 C ATOM 921 CD2 TYR A 55 7.624 9.840 -1.915 1.00 0.00 C ATOM 922 CE1 TYR A 55 9.305 10.424 -4.085 1.00 0.00 C ATOM 923 CE2 TYR A 55 7.723 11.161 -2.386 1.00 0.00 C ATOM 924 CZ TYR A 55 8.566 11.447 -3.472 1.00 0.00 C ATOM 925 OH TYR A 55 8.672 12.738 -3.936 1.00 0.00 O ATOM 0 H TYR A 55 5.735 7.863 -2.359 1.00 0.00 H new ATOM 0 HA TYR A 55 7.722 6.316 -3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 55 7.924 7.416 -0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.229 6.922 -2.018 1.00 0.00 H new ATOM 0 HD1 TYR A 55 9.767 8.320 -4.082 1.00 0.00 H new ATOM 0 HD2 TYR A 55 6.976 9.621 -1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 55 9.953 10.648 -4.919 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.155 11.950 -1.916 1.00 0.00 H new ATOM 0 HH TYR A 55 8.095 13.325 -3.404 1.00 0.00 H new ATOM 935 N VAL A 56 7.122 4.136 -2.983 1.00 0.00 N ATOM 936 CA VAL A 56 7.008 2.751 -2.558 1.00 0.00 C ATOM 937 C VAL A 56 7.689 1.865 -3.593 1.00 0.00 C ATOM 938 O VAL A 56 7.607 2.126 -4.794 1.00 0.00 O ATOM 939 CB VAL A 56 5.544 2.315 -2.357 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.745 2.494 -3.633 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.474 0.873 -1.873 1.00 0.00 C ATOM 0 H VAL A 56 7.243 4.250 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 56 7.497 2.649 -1.589 1.00 0.00 H new ATOM 0 HB VAL A 56 5.103 2.954 -1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.715 2.179 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.760 3.543 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.185 1.888 -4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.432 0.585 -1.737 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.938 0.219 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.002 0.782 -0.924 1.00 0.00 H new ATOM 951 N GLU A 57 8.384 0.839 -3.129 1.00 0.00 N ATOM 952 CA GLU A 57 9.106 -0.054 -4.032 1.00 0.00 C ATOM 953 C GLU A 57 8.639 -1.494 -3.890 1.00 0.00 C ATOM 954 O GLU A 57 8.488 -2.000 -2.782 1.00 0.00 O ATOM 955 CB GLU A 57 10.607 0.031 -3.752 1.00 0.00 C ATOM 956 CG GLU A 57 11.454 -0.825 -4.680 1.00 0.00 C ATOM 957 CD GLU A 57 12.943 -0.631 -4.457 1.00 0.00 C ATOM 958 OE1 GLU A 57 13.734 -1.404 -5.038 1.00 0.00 O ATOM 959 OE2 GLU A 57 13.320 0.292 -3.705 1.00 0.00 O ATOM 0 H GLU A 57 8.466 0.602 -2.140 1.00 0.00 H new ATOM 0 HA GLU A 57 8.900 0.266 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.925 1.070 -3.840 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.793 -0.273 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 57 11.202 -1.875 -4.531 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.211 -0.583 -5.715 1.00 0.00 H new ATOM 967 N ARG A 58 8.422 -2.152 -5.025 1.00 0.00 N ATOM 968 CA ARG A 58 7.979 -3.541 -5.029 1.00 0.00 C ATOM 969 C ARG A 58 9.147 -4.485 -4.756 1.00 0.00 C ATOM 970 O ARG A 58 10.218 -4.348 -5.347 1.00 0.00 O ATOM 971 CB ARG A 58 7.328 -3.890 -6.369 1.00 0.00 C ATOM 972 CG ARG A 58 6.845 -5.331 -6.460 1.00 0.00 C ATOM 973 CD ARG A 58 6.160 -5.602 -7.788 1.00 0.00 C ATOM 974 NE ARG A 58 7.114 -5.641 -8.893 1.00 0.00 N ATOM 975 CZ ARG A 58 7.874 -6.696 -9.187 1.00 0.00 C ATOM 976 NH1 ARG A 58 7.790 -7.812 -8.470 1.00 0.00 N ATOM 977 NH2 ARG A 58 8.718 -6.636 -10.208 1.00 0.00 N ATOM 0 H ARG A 58 8.546 -1.746 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 58 7.243 -3.662 -4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.483 -3.222 -6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 58 8.044 -3.705 -7.170 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.691 -6.008 -6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.153 -5.537 -5.643 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.627 -6.551 -7.735 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.416 -4.828 -7.978 1.00 0.00 H new ATOM 0 HE ARG A 58 7.204 -4.809 -9.476 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.139 -7.867 -7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 58 8.376 -8.613 -8.703 1.00 0.00 H new ATOM 0 HH21 ARG A 58 8.784 -5.784 -10.766 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.301 -7.441 -10.436 1.00 0.00 H new ATOM 991 N LYS A 59 8.934 -5.444 -3.859 1.00 0.00 N ATOM 992 CA LYS A 59 9.972 -6.408 -3.512 1.00 0.00 C ATOM 993 C LYS A 59 9.361 -7.722 -3.037 1.00 0.00 C ATOM 994 O LYS A 59 10.028 -8.769 -3.181 1.00 0.00 O ATOM 995 CB LYS A 59 10.888 -5.833 -2.431 1.00 0.00 C ATOM 996 CG LYS A 59 11.765 -4.698 -2.929 1.00 0.00 C ATOM 997 CD LYS A 59 12.594 -4.093 -1.808 1.00 0.00 C ATOM 998 CE LYS A 59 13.546 -3.024 -2.329 1.00 0.00 C ATOM 999 NZ LYS A 59 14.972 -3.411 -2.137 1.00 0.00 N ATOM 0 H LYS A 59 8.054 -5.574 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 59 10.561 -6.609 -4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.279 -5.475 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.522 -6.629 -2.041 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.427 -5.067 -3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.140 -3.925 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.932 -3.658 -1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.164 -4.878 -1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 59 13.355 -2.853 -3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.352 -2.083 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 15.588 -2.658 -2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 15.161 -3.550 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 15.164 -4.296 -2.649 1.00 0.00 H new TER 1013 LYS A 59