USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 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 48 SER OG : rot -41:sc= 0.882 USER MOD Set 1.2: A 51 SER OG : rot -136:sc= 1.51 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0156 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -50:sc= 0.52 USER MOD Single : A 21 ASN : amide:sc= -2.56! C(o=-2.6!,f=-5.4!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.112) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 156:sc= -0.0167 (180deg=-1.6!) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 32:sc= 0.138 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -5.47! C(o=-5.5!,f=-6.2!) USER MOD Single : A 52 SER OG : rot 46:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.477 -21.662 20.312 1.00 0.00 N ATOM 2 CA GLY A 1 4.280 -22.165 21.411 1.00 0.00 C ATOM 3 C GLY A 1 4.230 -23.676 21.521 1.00 0.00 C ATOM 4 O GLY A 1 4.475 -24.385 20.545 1.00 0.00 O ATOM 0 H1 GLY A 1 3.544 -20.625 20.279 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.826 -22.060 19.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.485 -21.940 20.451 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.314 -21.848 21.276 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.930 -21.724 22.344 1.00 0.00 H new ATOM 8 N SER A 2 3.912 -24.171 22.713 1.00 0.00 N ATOM 9 CA SER A 2 3.836 -25.608 22.948 1.00 0.00 C ATOM 10 C SER A 2 2.884 -26.271 21.957 1.00 0.00 C ATOM 11 O SER A 2 3.224 -27.274 21.329 1.00 0.00 O ATOM 12 CB SER A 2 3.375 -25.888 24.380 1.00 0.00 C ATOM 13 OG SER A 2 3.167 -27.274 24.587 1.00 0.00 O ATOM 0 H SER A 2 3.703 -23.598 23.531 1.00 0.00 H new ATOM 0 HA SER A 2 4.832 -26.028 22.805 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.121 -25.520 25.084 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.452 -25.345 24.581 1.00 0.00 H new ATOM 0 HG SER A 2 2.874 -27.427 25.510 1.00 0.00 H new ATOM 19 N SER A 3 1.690 -25.703 21.823 1.00 0.00 N ATOM 20 CA SER A 3 0.686 -26.241 20.911 1.00 0.00 C ATOM 21 C SER A 3 -0.094 -25.116 20.239 1.00 0.00 C ATOM 22 O SER A 3 -0.173 -24.003 20.757 1.00 0.00 O ATOM 23 CB SER A 3 -0.274 -27.164 21.663 1.00 0.00 C ATOM 24 OG SER A 3 -1.115 -27.867 20.765 1.00 0.00 O ATOM 0 H SER A 3 1.394 -24.871 22.334 1.00 0.00 H new ATOM 0 HA SER A 3 1.200 -26.815 20.140 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.295 -27.873 22.264 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.882 -26.578 22.352 1.00 0.00 H new ATOM 0 HG SER A 3 -1.718 -28.451 21.271 1.00 0.00 H new ATOM 30 N GLY A 4 -0.671 -25.415 19.078 1.00 0.00 N ATOM 31 CA GLY A 4 -1.438 -24.420 18.352 1.00 0.00 C ATOM 32 C GLY A 4 -1.450 -24.674 16.858 1.00 0.00 C ATOM 33 O GLY A 4 -0.432 -24.513 16.186 1.00 0.00 O ATOM 0 H GLY A 4 -0.620 -26.329 18.628 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.462 -24.413 18.724 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.021 -23.432 18.546 1.00 0.00 H new ATOM 37 N SER A 5 -2.606 -25.074 16.337 1.00 0.00 N ATOM 38 CA SER A 5 -2.745 -25.356 14.913 1.00 0.00 C ATOM 39 C SER A 5 -3.162 -24.103 14.149 1.00 0.00 C ATOM 40 O SER A 5 -4.129 -23.434 14.512 1.00 0.00 O ATOM 41 CB SER A 5 -3.772 -26.468 14.691 1.00 0.00 C ATOM 42 OG SER A 5 -3.545 -27.133 13.460 1.00 0.00 O ATOM 0 H SER A 5 -3.459 -25.210 16.879 1.00 0.00 H new ATOM 0 HA SER A 5 -1.776 -25.684 14.536 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.719 -27.185 15.510 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.777 -26.046 14.700 1.00 0.00 H new ATOM 0 HG SER A 5 -4.213 -27.840 13.342 1.00 0.00 H new ATOM 48 N SER A 6 -2.424 -23.792 13.088 1.00 0.00 N ATOM 49 CA SER A 6 -2.713 -22.617 12.274 1.00 0.00 C ATOM 50 C SER A 6 -2.308 -22.850 10.821 1.00 0.00 C ATOM 51 O SER A 6 -1.565 -23.782 10.514 1.00 0.00 O ATOM 52 CB SER A 6 -1.982 -21.393 12.829 1.00 0.00 C ATOM 53 OG SER A 6 -2.427 -20.205 12.198 1.00 0.00 O ATOM 0 H SER A 6 -1.622 -24.337 12.772 1.00 0.00 H new ATOM 0 HA SER A 6 -3.787 -22.436 12.309 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.149 -21.322 13.904 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.908 -21.508 12.680 1.00 0.00 H new ATOM 0 HG SER A 6 -1.946 -19.437 12.571 1.00 0.00 H new ATOM 59 N GLY A 7 -2.803 -21.996 9.931 1.00 0.00 N ATOM 60 CA GLY A 7 -2.482 -22.125 8.522 1.00 0.00 C ATOM 61 C GLY A 7 -1.509 -21.063 8.049 1.00 0.00 C ATOM 62 O GLY A 7 -0.888 -20.376 8.860 1.00 0.00 O ATOM 0 H GLY A 7 -3.420 -21.217 10.160 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.056 -23.111 8.339 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.399 -22.060 7.936 1.00 0.00 H new ATOM 66 N ASP A 8 -1.373 -20.930 6.734 1.00 0.00 N ATOM 67 CA ASP A 8 -0.467 -19.946 6.155 1.00 0.00 C ATOM 68 C ASP A 8 -1.246 -18.788 5.537 1.00 0.00 C ATOM 69 O ASP A 8 -2.189 -18.999 4.776 1.00 0.00 O ATOM 70 CB ASP A 8 0.422 -20.600 5.096 1.00 0.00 C ATOM 71 CG ASP A 8 -0.318 -21.644 4.283 1.00 0.00 C ATOM 72 OD1 ASP A 8 -0.394 -22.805 4.737 1.00 0.00 O ATOM 73 OD2 ASP A 8 -0.821 -21.300 3.194 1.00 0.00 O ATOM 0 H ASP A 8 -1.879 -21.492 6.049 1.00 0.00 H new ATOM 0 HA ASP A 8 0.162 -19.553 6.954 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.811 -19.832 4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.280 -21.064 5.582 1.00 0.00 H new ATOM 78 N GLU A 9 -0.844 -17.566 5.872 1.00 0.00 N ATOM 79 CA GLU A 9 -1.506 -16.375 5.352 1.00 0.00 C ATOM 80 C GLU A 9 -0.498 -15.256 5.107 1.00 0.00 C ATOM 81 O GLU A 9 0.560 -15.210 5.733 1.00 0.00 O ATOM 82 CB GLU A 9 -2.587 -15.900 6.324 1.00 0.00 C ATOM 83 CG GLU A 9 -3.777 -16.840 6.419 1.00 0.00 C ATOM 84 CD GLU A 9 -4.444 -17.074 5.078 1.00 0.00 C ATOM 85 OE1 GLU A 9 -4.757 -16.079 4.391 1.00 0.00 O ATOM 86 OE2 GLU A 9 -4.654 -18.250 4.716 1.00 0.00 O ATOM 0 H GLU A 9 -0.064 -17.375 6.501 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.972 -16.635 4.402 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.147 -15.783 7.314 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.936 -14.916 6.013 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.449 -17.795 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.506 -16.428 7.116 1.00 0.00 H new ATOM 93 N GLY A 10 -0.836 -14.354 4.190 1.00 0.00 N ATOM 94 CA GLY A 10 0.049 -13.247 3.877 1.00 0.00 C ATOM 95 C GLY A 10 -0.093 -12.778 2.443 1.00 0.00 C ATOM 96 O GLY A 10 0.882 -12.748 1.692 1.00 0.00 O ATOM 0 H GLY A 10 -1.707 -14.370 3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.162 -12.416 4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.081 -13.549 4.057 1.00 0.00 H new ATOM 100 N TYR A 11 -1.312 -12.412 2.060 1.00 0.00 N ATOM 101 CA TYR A 11 -1.580 -11.946 0.705 1.00 0.00 C ATOM 102 C TYR A 11 -2.644 -10.853 0.705 1.00 0.00 C ATOM 103 O TYR A 11 -3.232 -10.545 1.741 1.00 0.00 O ATOM 104 CB TYR A 11 -2.030 -13.111 -0.178 1.00 0.00 C ATOM 105 CG TYR A 11 -3.270 -13.812 0.330 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.524 -13.230 0.198 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.187 -15.057 0.942 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.660 -13.866 0.662 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.317 -15.701 1.407 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.551 -15.101 1.265 1.00 0.00 C ATOM 111 OH TYR A 11 -6.679 -15.739 1.727 1.00 0.00 O ATOM 0 H TYR A 11 -2.130 -12.429 2.669 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.657 -11.529 0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.219 -12.740 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.218 -13.835 -0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.613 -12.263 -0.276 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.222 -15.529 1.056 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.627 -13.398 0.553 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.235 -16.669 1.879 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.429 -16.599 2.124 1.00 0.00 H new ATOM 121 N TRP A 12 -2.884 -10.271 -0.464 1.00 0.00 N ATOM 122 CA TRP A 12 -3.878 -9.212 -0.600 1.00 0.00 C ATOM 123 C TRP A 12 -4.771 -9.456 -1.812 1.00 0.00 C ATOM 124 O TRP A 12 -4.296 -9.865 -2.872 1.00 0.00 O ATOM 125 CB TRP A 12 -3.190 -7.852 -0.724 1.00 0.00 C ATOM 126 CG TRP A 12 -2.242 -7.769 -1.883 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.000 -8.329 -1.968 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.460 -7.083 -3.121 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.433 -8.034 -3.184 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.309 -7.271 -3.910 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.517 -6.330 -3.640 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.186 -6.732 -5.188 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.394 -5.796 -4.909 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.236 -5.999 -5.671 1.00 0.00 C ATOM 0 H TRP A 12 -2.405 -10.514 -1.331 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.502 -9.216 0.294 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.949 -7.077 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.646 -7.643 0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.532 -8.918 -1.193 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.491 -8.334 -3.496 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.414 -6.168 -3.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.294 -6.887 -5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.204 -5.212 -5.320 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.171 -5.568 -6.659 1.00 0.00 H new ATOM 145 N ASP A 13 -6.065 -9.203 -1.649 1.00 0.00 N ATOM 146 CA ASP A 13 -7.024 -9.394 -2.730 1.00 0.00 C ATOM 147 C ASP A 13 -7.133 -8.137 -3.588 1.00 0.00 C ATOM 148 O ASP A 13 -7.086 -7.018 -3.077 1.00 0.00 O ATOM 149 CB ASP A 13 -8.396 -9.761 -2.165 1.00 0.00 C ATOM 150 CG ASP A 13 -8.343 -10.975 -1.258 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.102 -12.088 -1.771 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.544 -10.813 -0.036 1.00 0.00 O ATOM 0 H ASP A 13 -6.474 -8.865 -0.778 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.668 -10.211 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.795 -8.913 -1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.084 -9.955 -2.988 1.00 0.00 H new ATOM 157 N CYS A 14 -7.277 -8.330 -4.895 1.00 0.00 N ATOM 158 CA CYS A 14 -7.391 -7.213 -5.825 1.00 0.00 C ATOM 159 C CYS A 14 -8.842 -6.757 -5.952 1.00 0.00 C ATOM 160 O CYS A 14 -9.767 -7.488 -5.597 1.00 0.00 O ATOM 161 CB CYS A 14 -6.848 -7.609 -7.199 1.00 0.00 C ATOM 162 SG CYS A 14 -7.080 -6.339 -8.485 1.00 0.00 S ATOM 0 H CYS A 14 -7.317 -9.250 -5.334 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.801 -6.385 -5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.784 -7.828 -7.108 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.337 -8.529 -7.520 1.00 0.00 H new ATOM 167 N SER A 15 -9.033 -5.544 -6.461 1.00 0.00 N ATOM 168 CA SER A 15 -10.370 -4.988 -6.632 1.00 0.00 C ATOM 169 C SER A 15 -10.714 -4.844 -8.111 1.00 0.00 C ATOM 170 O SER A 15 -11.866 -5.010 -8.512 1.00 0.00 O ATOM 171 CB SER A 15 -10.473 -3.629 -5.938 1.00 0.00 C ATOM 172 OG SER A 15 -9.462 -2.746 -6.393 1.00 0.00 O ATOM 0 H SER A 15 -8.278 -4.927 -6.762 1.00 0.00 H new ATOM 0 HA SER A 15 -11.083 -5.675 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.454 -3.193 -6.129 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.387 -3.760 -4.859 1.00 0.00 H new ATOM 0 HG SER A 15 -9.551 -1.884 -5.936 1.00 0.00 H new ATOM 178 N VAL A 16 -9.705 -4.533 -8.919 1.00 0.00 N ATOM 179 CA VAL A 16 -9.898 -4.367 -10.354 1.00 0.00 C ATOM 180 C VAL A 16 -10.260 -5.691 -11.017 1.00 0.00 C ATOM 181 O VAL A 16 -11.373 -5.866 -11.515 1.00 0.00 O ATOM 182 CB VAL A 16 -8.636 -3.796 -11.028 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.803 -3.770 -12.540 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.329 -2.406 -10.493 1.00 0.00 C ATOM 0 H VAL A 16 -8.745 -4.391 -8.603 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.720 -3.663 -10.483 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.793 -4.446 -10.791 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.902 -3.364 -12.999 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.971 -4.783 -12.905 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.657 -3.144 -12.801 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.434 -2.018 -10.980 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.170 -1.743 -10.698 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.162 -2.459 -9.417 1.00 0.00 H new ATOM 194 N CYS A 17 -9.313 -6.623 -11.020 1.00 0.00 N ATOM 195 CA CYS A 17 -9.530 -7.934 -11.621 1.00 0.00 C ATOM 196 C CYS A 17 -9.760 -8.993 -10.548 1.00 0.00 C ATOM 197 O CYS A 17 -9.854 -10.185 -10.845 1.00 0.00 O ATOM 198 CB CYS A 17 -8.334 -8.324 -12.491 1.00 0.00 C ATOM 199 SG CYS A 17 -6.806 -8.645 -11.553 1.00 0.00 S ATOM 0 H CYS A 17 -8.387 -6.495 -10.613 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.421 -7.876 -12.246 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.590 -9.215 -13.064 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.146 -7.527 -13.210 1.00 0.00 H new ATOM 204 N THR A 18 -9.849 -8.551 -9.297 1.00 0.00 N ATOM 205 CA THR A 18 -10.066 -9.461 -8.179 1.00 0.00 C ATOM 206 C THR A 18 -9.118 -10.652 -8.246 1.00 0.00 C ATOM 207 O THR A 18 -9.461 -11.757 -7.826 1.00 0.00 O ATOM 208 CB THR A 18 -11.518 -9.976 -8.148 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.772 -10.648 -6.909 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.780 -10.924 -9.308 1.00 0.00 C ATOM 0 H THR A 18 -9.774 -7.569 -9.033 1.00 0.00 H new ATOM 0 HA THR A 18 -9.869 -8.895 -7.269 1.00 0.00 H new ATOM 0 HB THR A 18 -12.187 -9.120 -8.241 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.063 -11.304 -6.741 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.811 -11.275 -9.265 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.613 -10.401 -10.250 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.104 -11.776 -9.241 1.00 0.00 H new ATOM 218 N PHE A 19 -7.922 -10.421 -8.778 1.00 0.00 N ATOM 219 CA PHE A 19 -6.922 -11.476 -8.900 1.00 0.00 C ATOM 220 C PHE A 19 -6.055 -11.552 -7.647 1.00 0.00 C ATOM 221 O PHE A 19 -5.454 -10.560 -7.234 1.00 0.00 O ATOM 222 CB PHE A 19 -6.043 -11.234 -10.129 1.00 0.00 C ATOM 223 CG PHE A 19 -5.022 -12.312 -10.356 1.00 0.00 C ATOM 224 CD1 PHE A 19 -3.787 -12.257 -9.731 1.00 0.00 C ATOM 225 CD2 PHE A 19 -5.297 -13.379 -11.196 1.00 0.00 C ATOM 226 CE1 PHE A 19 -2.845 -13.247 -9.938 1.00 0.00 C ATOM 227 CE2 PHE A 19 -4.359 -14.372 -11.406 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.131 -14.306 -10.777 1.00 0.00 C ATOM 0 H PHE A 19 -7.622 -9.513 -9.132 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.444 -12.426 -9.016 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.679 -11.155 -11.011 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.532 -10.278 -10.018 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.558 -11.431 -9.074 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.255 -13.435 -11.692 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.886 -13.192 -9.444 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.586 -15.199 -12.062 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.396 -15.081 -10.941 1.00 0.00 H new ATOM 238 N ARG A 20 -5.997 -12.736 -7.046 1.00 0.00 N ATOM 239 CA ARG A 20 -5.205 -12.942 -5.839 1.00 0.00 C ATOM 240 C ARG A 20 -3.713 -12.927 -6.158 1.00 0.00 C ATOM 241 O ARG A 20 -3.250 -13.647 -7.042 1.00 0.00 O ATOM 242 CB ARG A 20 -5.583 -14.268 -5.177 1.00 0.00 C ATOM 243 CG ARG A 20 -4.814 -14.550 -3.896 1.00 0.00 C ATOM 244 CD ARG A 20 -5.455 -15.673 -3.097 1.00 0.00 C ATOM 245 NE ARG A 20 -5.235 -16.979 -3.714 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.067 -18.005 -3.577 1.00 0.00 C ATOM 247 NH1 ARG A 20 -7.168 -17.879 -2.850 1.00 0.00 N ATOM 248 NH2 ARG A 20 -5.798 -19.162 -4.170 1.00 0.00 N ATOM 0 H ARG A 20 -6.489 -13.567 -7.375 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.419 -12.125 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.650 -14.263 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.407 -15.080 -5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.785 -14.816 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.774 -13.646 -3.288 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.048 -15.677 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.526 -15.490 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.397 -17.110 -4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.379 -16.992 -2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.805 -18.669 -2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.952 -19.263 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.437 -19.950 -4.065 1.00 0.00 H new ATOM 262 N ASN A 21 -2.967 -12.101 -5.433 1.00 0.00 N ATOM 263 CA ASN A 21 -1.527 -11.991 -5.640 1.00 0.00 C ATOM 264 C ASN A 21 -0.766 -12.341 -4.364 1.00 0.00 C ATOM 265 O ASN A 21 -1.354 -12.444 -3.287 1.00 0.00 O ATOM 266 CB ASN A 21 -1.163 -10.575 -6.092 1.00 0.00 C ATOM 267 CG ASN A 21 -2.142 -10.023 -7.110 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.894 -10.070 -8.315 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.261 -9.496 -6.628 1.00 0.00 N ATOM 0 H ASN A 21 -3.335 -11.498 -4.697 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.241 -12.699 -6.418 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.135 -9.916 -5.224 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.161 -10.580 -6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.958 -9.108 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.424 -9.479 -5.621 1.00 0.00 H new ATOM 276 N SER A 22 0.544 -12.522 -4.494 1.00 0.00 N ATOM 277 CA SER A 22 1.385 -12.864 -3.353 1.00 0.00 C ATOM 278 C SER A 22 1.906 -11.605 -2.666 1.00 0.00 C ATOM 279 O SER A 22 2.201 -10.605 -3.319 1.00 0.00 O ATOM 280 CB SER A 22 2.559 -13.737 -3.802 1.00 0.00 C ATOM 281 OG SER A 22 2.149 -15.077 -4.007 1.00 0.00 O ATOM 0 H SER A 22 1.046 -12.438 -5.378 1.00 0.00 H new ATOM 0 HA SER A 22 0.779 -13.422 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.981 -13.338 -4.724 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.348 -13.706 -3.050 1.00 0.00 H new ATOM 0 HG SER A 22 2.917 -15.614 -4.295 1.00 0.00 H new ATOM 287 N ALA A 23 2.016 -11.664 -1.343 1.00 0.00 N ATOM 288 CA ALA A 23 2.503 -10.531 -0.566 1.00 0.00 C ATOM 289 C ALA A 23 3.765 -9.941 -1.187 1.00 0.00 C ATOM 290 O ALA A 23 3.884 -8.725 -1.333 1.00 0.00 O ATOM 291 CB ALA A 23 2.767 -10.951 0.872 1.00 0.00 C ATOM 0 H ALA A 23 1.774 -12.484 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 23 1.732 -9.760 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.130 -10.095 1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.843 -11.318 1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.517 -11.742 0.888 1.00 0.00 H new ATOM 297 N GLU A 24 4.703 -10.810 -1.549 1.00 0.00 N ATOM 298 CA GLU A 24 5.956 -10.373 -2.153 1.00 0.00 C ATOM 299 C GLU A 24 5.697 -9.421 -3.317 1.00 0.00 C ATOM 300 O GLU A 24 6.497 -8.528 -3.592 1.00 0.00 O ATOM 301 CB GLU A 24 6.763 -11.580 -2.637 1.00 0.00 C ATOM 302 CG GLU A 24 6.002 -12.473 -3.603 1.00 0.00 C ATOM 303 CD GLU A 24 6.921 -13.256 -4.520 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.968 -12.705 -4.922 1.00 0.00 O ATOM 305 OE2 GLU A 24 6.594 -14.419 -4.837 1.00 0.00 O ATOM 0 H GLU A 24 4.619 -11.820 -1.435 1.00 0.00 H new ATOM 0 HA GLU A 24 6.530 -9.842 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.673 -11.227 -3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.070 -12.171 -1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.381 -13.168 -3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.329 -11.861 -4.204 1.00 0.00 H new ATOM 312 N ALA A 25 4.572 -9.620 -3.997 1.00 0.00 N ATOM 313 CA ALA A 25 4.205 -8.779 -5.130 1.00 0.00 C ATOM 314 C ALA A 25 3.652 -7.438 -4.661 1.00 0.00 C ATOM 315 O ALA A 25 2.585 -7.375 -4.050 1.00 0.00 O ATOM 316 CB ALA A 25 3.190 -9.493 -6.010 1.00 0.00 C ATOM 0 H ALA A 25 3.899 -10.356 -3.783 1.00 0.00 H new ATOM 0 HA ALA A 25 5.104 -8.587 -5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.925 -8.854 -6.852 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.621 -10.423 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.296 -9.715 -5.428 1.00 0.00 H new ATOM 322 N PHE A 26 4.383 -6.367 -4.951 1.00 0.00 N ATOM 323 CA PHE A 26 3.966 -5.027 -4.558 1.00 0.00 C ATOM 324 C PHE A 26 2.601 -4.687 -5.149 1.00 0.00 C ATOM 325 O PHE A 26 1.710 -4.205 -4.448 1.00 0.00 O ATOM 326 CB PHE A 26 5.001 -3.994 -5.010 1.00 0.00 C ATOM 327 CG PHE A 26 4.487 -2.583 -4.992 1.00 0.00 C ATOM 328 CD1 PHE A 26 3.965 -2.036 -3.832 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.525 -1.804 -6.138 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.491 -0.737 -3.812 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.053 -0.505 -6.124 1.00 0.00 C ATOM 332 CZ PHE A 26 3.534 0.029 -4.961 1.00 0.00 C ATOM 0 H PHE A 26 5.268 -6.401 -5.457 1.00 0.00 H new ATOM 0 HA PHE A 26 3.889 -5.002 -3.471 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.876 -4.062 -4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.330 -4.239 -6.020 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.928 -2.631 -2.932 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.928 -2.216 -7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.088 -0.322 -2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.090 0.093 -7.023 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.163 1.043 -4.950 1.00 0.00 H new ATOM 342 N LYS A 27 2.443 -4.941 -6.443 1.00 0.00 N ATOM 343 CA LYS A 27 1.188 -4.664 -7.131 1.00 0.00 C ATOM 344 C LYS A 27 0.611 -5.936 -7.744 1.00 0.00 C ATOM 345 O LYS A 27 1.268 -6.977 -7.772 1.00 0.00 O ATOM 346 CB LYS A 27 1.401 -3.611 -8.220 1.00 0.00 C ATOM 347 CG LYS A 27 1.963 -4.178 -9.512 1.00 0.00 C ATOM 348 CD LYS A 27 3.473 -4.331 -9.443 1.00 0.00 C ATOM 349 CE LYS A 27 3.878 -5.781 -9.225 1.00 0.00 C ATOM 350 NZ LYS A 27 5.234 -5.894 -8.620 1.00 0.00 N ATOM 0 H LYS A 27 3.170 -5.339 -7.038 1.00 0.00 H new ATOM 0 HA LYS A 27 0.478 -4.281 -6.398 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.450 -3.121 -8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.078 -2.844 -7.845 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.507 -5.147 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.700 -3.523 -10.343 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.919 -3.963 -10.367 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.865 -3.717 -8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.150 -6.268 -8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.860 -6.310 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.613 -6.847 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.865 -5.187 -9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.172 -5.728 -7.595 1.00 0.00 H new ATOM 364 N CYS A 28 -0.620 -5.845 -8.236 1.00 0.00 N ATOM 365 CA CYS A 28 -1.285 -6.988 -8.850 1.00 0.00 C ATOM 366 C CYS A 28 -0.416 -7.599 -9.945 1.00 0.00 C ATOM 367 O CYS A 28 0.598 -7.025 -10.340 1.00 0.00 O ATOM 368 CB CYS A 28 -2.636 -6.566 -9.432 1.00 0.00 C ATOM 369 SG CYS A 28 -3.890 -7.888 -9.435 1.00 0.00 S ATOM 0 H CYS A 28 -1.177 -4.991 -8.221 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.448 -7.740 -8.078 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.017 -5.720 -8.861 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.487 -6.219 -10.454 1.00 0.00 H new ATOM 374 N MET A 29 -0.821 -8.768 -10.432 1.00 0.00 N ATOM 375 CA MET A 29 -0.080 -9.456 -11.482 1.00 0.00 C ATOM 376 C MET A 29 -0.893 -9.514 -12.772 1.00 0.00 C ATOM 377 O MET A 29 -0.336 -9.481 -13.869 1.00 0.00 O ATOM 378 CB MET A 29 0.286 -10.872 -11.033 1.00 0.00 C ATOM 379 CG MET A 29 1.217 -11.593 -11.995 1.00 0.00 C ATOM 380 SD MET A 29 0.364 -12.197 -13.464 1.00 0.00 S ATOM 381 CE MET A 29 1.129 -13.805 -13.662 1.00 0.00 C ATOM 0 H MET A 29 -1.658 -9.258 -10.116 1.00 0.00 H new ATOM 0 HA MET A 29 0.835 -8.895 -11.674 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.758 -10.823 -10.052 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.627 -11.456 -10.918 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.017 -10.917 -12.296 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.686 -12.432 -11.481 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.705 -14.305 -14.533 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.203 -13.682 -13.801 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.945 -14.408 -12.773 1.00 0.00 H new ATOM 391 N MET A 30 -2.212 -9.601 -12.632 1.00 0.00 N ATOM 392 CA MET A 30 -3.100 -9.662 -13.787 1.00 0.00 C ATOM 393 C MET A 30 -3.316 -8.274 -14.381 1.00 0.00 C ATOM 394 O MET A 30 -2.936 -8.009 -15.522 1.00 0.00 O ATOM 395 CB MET A 30 -4.444 -10.275 -13.392 1.00 0.00 C ATOM 396 CG MET A 30 -5.614 -9.753 -14.209 1.00 0.00 C ATOM 397 SD MET A 30 -5.439 -10.096 -15.971 1.00 0.00 S ATOM 398 CE MET A 30 -6.558 -11.482 -16.159 1.00 0.00 C ATOM 0 H MET A 30 -2.689 -9.631 -11.731 1.00 0.00 H new ATOM 0 HA MET A 30 -2.630 -10.292 -14.542 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.387 -11.358 -13.505 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.630 -10.074 -12.337 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.537 -10.205 -13.845 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.705 -8.677 -14.060 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.560 -11.809 -17.199 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.231 -12.303 -15.521 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.565 -11.178 -15.872 1.00 0.00 H new ATOM 408 N CYS A 31 -3.929 -7.390 -13.601 1.00 0.00 N ATOM 409 CA CYS A 31 -4.197 -6.029 -14.049 1.00 0.00 C ATOM 410 C CYS A 31 -3.042 -5.100 -13.687 1.00 0.00 C ATOM 411 O CYS A 31 -2.907 -4.012 -14.248 1.00 0.00 O ATOM 412 CB CYS A 31 -5.497 -5.512 -13.429 1.00 0.00 C ATOM 413 SG CYS A 31 -5.374 -5.139 -11.650 1.00 0.00 S ATOM 0 H CYS A 31 -4.250 -7.592 -12.654 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.301 -6.044 -15.134 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.806 -4.611 -13.958 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.280 -6.255 -13.580 1.00 0.00 H new ATOM 418 N ASP A 32 -2.213 -5.536 -12.745 1.00 0.00 N ATOM 419 CA ASP A 32 -1.068 -4.744 -12.308 1.00 0.00 C ATOM 420 C ASP A 32 -1.524 -3.430 -11.682 1.00 0.00 C ATOM 421 O ASP A 32 -1.008 -2.362 -12.010 1.00 0.00 O ATOM 422 CB ASP A 32 -0.134 -4.465 -13.487 1.00 0.00 C ATOM 423 CG ASP A 32 1.246 -4.027 -13.040 1.00 0.00 C ATOM 424 OD1 ASP A 32 2.054 -4.903 -12.667 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.519 -2.808 -13.062 1.00 0.00 O ATOM 0 H ASP A 32 -2.312 -6.433 -12.269 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.527 -5.317 -11.554 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.047 -5.363 -14.098 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.571 -3.691 -14.118 1.00 0.00 H new ATOM 430 N VAL A 33 -2.495 -3.517 -10.778 1.00 0.00 N ATOM 431 CA VAL A 33 -3.021 -2.335 -10.105 1.00 0.00 C ATOM 432 C VAL A 33 -2.343 -2.123 -8.756 1.00 0.00 C ATOM 433 O VAL A 33 -2.021 -3.082 -8.055 1.00 0.00 O ATOM 434 CB VAL A 33 -4.543 -2.441 -9.892 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.866 -3.532 -8.883 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.112 -1.103 -9.444 1.00 0.00 C ATOM 0 H VAL A 33 -2.933 -4.394 -10.495 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.811 -1.483 -10.751 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.008 -2.708 -10.841 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.946 -3.592 -8.745 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.493 -4.488 -9.249 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.391 -3.298 -7.930 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.188 -1.196 -9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.643 -0.804 -8.507 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.913 -0.349 -10.206 1.00 0.00 H new ATOM 446 N ARG A 34 -2.130 -0.861 -8.399 1.00 0.00 N ATOM 447 CA ARG A 34 -1.490 -0.523 -7.134 1.00 0.00 C ATOM 448 C ARG A 34 -2.306 -1.045 -5.955 1.00 0.00 C ATOM 449 O ARG A 34 -3.535 -1.094 -6.009 1.00 0.00 O ATOM 450 CB ARG A 34 -1.314 0.992 -7.015 1.00 0.00 C ATOM 451 CG ARG A 34 -0.005 1.500 -7.597 1.00 0.00 C ATOM 452 CD ARG A 34 1.177 1.139 -6.710 1.00 0.00 C ATOM 453 NE ARG A 34 2.306 2.044 -6.907 1.00 0.00 N ATOM 454 CZ ARG A 34 3.031 2.083 -8.019 1.00 0.00 C ATOM 455 NH1 ARG A 34 2.746 1.273 -9.029 1.00 0.00 N ATOM 456 NH2 ARG A 34 4.043 2.934 -8.123 1.00 0.00 N ATOM 0 H ARG A 34 -2.391 -0.056 -8.968 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.509 -0.998 -7.114 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.143 1.487 -7.521 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.368 1.274 -5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.141 1.076 -8.590 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.054 2.582 -7.716 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.868 1.167 -5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.491 0.117 -6.922 1.00 0.00 H new ATOM 0 HE ARG A 34 2.551 2.681 -6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.968 0.618 -8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.305 1.305 -9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.265 3.559 -7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.599 2.963 -8.978 1.00 0.00 H new ATOM 470 N LYS A 35 -1.614 -1.435 -4.889 1.00 0.00 N ATOM 471 CA LYS A 35 -2.273 -1.953 -3.696 1.00 0.00 C ATOM 472 C LYS A 35 -2.136 -0.977 -2.532 1.00 0.00 C ATOM 473 O LYS A 35 -1.499 0.068 -2.657 1.00 0.00 O ATOM 474 CB LYS A 35 -1.681 -3.310 -3.310 1.00 0.00 C ATOM 475 CG LYS A 35 -0.404 -3.207 -2.495 1.00 0.00 C ATOM 476 CD LYS A 35 -0.065 -4.526 -1.820 1.00 0.00 C ATOM 477 CE LYS A 35 -0.687 -4.620 -0.435 1.00 0.00 C ATOM 478 NZ LYS A 35 -2.158 -4.846 -0.502 1.00 0.00 N ATOM 0 H LYS A 35 -0.596 -1.402 -4.827 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.332 -2.076 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.422 -3.871 -2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.478 -3.880 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.419 -2.907 -3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.515 -2.429 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.419 -5.353 -2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.017 -4.628 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.219 -5.434 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.485 -3.702 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.480 -5.298 0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.644 -3.934 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.378 -5.464 -1.309 1.00 0.00 H new ATOM 492 N GLY A 36 -2.737 -1.326 -1.398 1.00 0.00 N ATOM 493 CA GLY A 36 -2.669 -0.471 -0.228 1.00 0.00 C ATOM 494 C GLY A 36 -2.984 0.977 -0.549 1.00 0.00 C ATOM 495 O GLY A 36 -2.284 1.887 -0.102 1.00 0.00 O ATOM 0 H GLY A 36 -3.270 -2.186 -1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.369 -0.834 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.672 -0.535 0.207 1.00 0.00 H new ATOM 499 N THR A 37 -4.040 1.193 -1.328 1.00 0.00 N ATOM 500 CA THR A 37 -4.444 2.539 -1.710 1.00 0.00 C ATOM 501 C THR A 37 -5.569 3.050 -0.817 1.00 0.00 C ATOM 502 O THR A 37 -5.500 4.161 -0.290 1.00 0.00 O ATOM 503 CB THR A 37 -4.907 2.591 -3.179 1.00 0.00 C ATOM 504 OG1 THR A 37 -6.016 1.706 -3.374 1.00 0.00 O ATOM 505 CG2 THR A 37 -3.773 2.206 -4.117 1.00 0.00 C ATOM 0 H THR A 37 -4.630 0.452 -1.706 1.00 0.00 H new ATOM 0 HA THR A 37 -3.569 3.178 -1.589 1.00 0.00 H new ATOM 0 HB THR A 37 -5.214 3.612 -3.405 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.306 1.746 -4.309 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.123 2.250 -5.148 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.942 2.899 -3.986 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.441 1.193 -3.889 1.00 0.00 H new ATOM 513 N SER A 38 -6.603 2.233 -0.649 1.00 0.00 N ATOM 514 CA SER A 38 -7.745 2.604 0.179 1.00 0.00 C ATOM 515 C SER A 38 -7.293 2.996 1.582 1.00 0.00 C ATOM 516 O SER A 38 -7.751 3.994 2.139 1.00 0.00 O ATOM 517 CB SER A 38 -8.743 1.447 0.256 1.00 0.00 C ATOM 518 OG SER A 38 -9.627 1.462 -0.852 1.00 0.00 O ATOM 0 H SER A 38 -6.674 1.309 -1.075 1.00 0.00 H new ATOM 0 HA SER A 38 -8.232 3.464 -0.280 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.205 0.499 0.283 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.314 1.516 1.182 1.00 0.00 H new ATOM 0 HG SER A 38 -10.254 0.712 -0.781 1.00 0.00 H new ATOM 524 N THR A 39 -6.391 2.201 2.150 1.00 0.00 N ATOM 525 CA THR A 39 -5.877 2.462 3.489 1.00 0.00 C ATOM 526 C THR A 39 -5.189 3.821 3.558 1.00 0.00 C ATOM 527 O THR A 39 -4.362 4.153 2.709 1.00 0.00 O ATOM 528 CB THR A 39 -4.882 1.373 3.931 1.00 0.00 C ATOM 529 OG1 THR A 39 -3.825 1.256 2.971 1.00 0.00 O ATOM 530 CG2 THR A 39 -5.582 0.032 4.087 1.00 0.00 C ATOM 0 H THR A 39 -6.001 1.371 1.703 1.00 0.00 H new ATOM 0 HA THR A 39 -6.733 2.456 4.163 1.00 0.00 H new ATOM 0 HB THR A 39 -4.466 1.662 4.896 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.659 2.130 2.559 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.859 -0.722 4.400 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.367 0.116 4.839 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.023 -0.261 3.134 1.00 0.00 H new ATOM 538 N ARG A 40 -5.536 4.603 4.575 1.00 0.00 N ATOM 539 CA ARG A 40 -4.952 5.927 4.755 1.00 0.00 C ATOM 540 C ARG A 40 -4.181 6.007 6.070 1.00 0.00 C ATOM 541 O ARG A 40 -4.764 5.920 7.151 1.00 0.00 O ATOM 542 CB ARG A 40 -6.044 6.998 4.726 1.00 0.00 C ATOM 543 CG ARG A 40 -5.512 8.414 4.871 1.00 0.00 C ATOM 544 CD ARG A 40 -4.931 8.928 3.563 1.00 0.00 C ATOM 545 NE ARG A 40 -5.973 9.258 2.594 1.00 0.00 N ATOM 546 CZ ARG A 40 -5.727 9.554 1.323 1.00 0.00 C ATOM 547 NH1 ARG A 40 -4.481 9.561 0.869 1.00 0.00 N ATOM 548 NH2 ARG A 40 -6.728 9.845 0.502 1.00 0.00 N ATOM 0 H ARG A 40 -6.219 4.343 5.287 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.257 6.104 3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.593 6.920 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.755 6.802 5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.316 9.074 5.198 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.745 8.438 5.645 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.324 9.812 3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.268 8.174 3.140 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.943 9.261 2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.708 9.339 1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.295 9.789 -0.108 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.688 9.842 0.847 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.538 10.072 -0.474 1.00 0.00 H new ATOM 562 N LYS A 41 -2.867 6.173 5.969 1.00 0.00 N ATOM 563 CA LYS A 41 -2.015 6.266 7.149 1.00 0.00 C ATOM 564 C LYS A 41 -1.666 7.719 7.456 1.00 0.00 C ATOM 565 O LYS A 41 -1.366 8.512 6.563 1.00 0.00 O ATOM 566 CB LYS A 41 -0.733 5.456 6.942 1.00 0.00 C ATOM 567 CG LYS A 41 -0.980 3.975 6.708 1.00 0.00 C ATOM 568 CD LYS A 41 0.211 3.311 6.037 1.00 0.00 C ATOM 569 CE LYS A 41 -0.062 1.844 5.743 1.00 0.00 C ATOM 570 NZ LYS A 41 0.921 1.279 4.778 1.00 0.00 N ATOM 0 H LYS A 41 -2.368 6.246 5.082 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.565 5.856 7.996 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.189 5.864 6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.093 5.575 7.816 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.183 3.484 7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.867 3.847 6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.444 3.832 5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.087 3.398 6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.027 1.275 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.069 1.736 5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.700 0.278 4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.870 1.805 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.880 1.359 5.173 1.00 0.00 H new ATOM 584 N PRO A 42 -1.705 8.077 8.747 1.00 0.00 N ATOM 585 CA PRO A 42 -1.395 9.436 9.201 1.00 0.00 C ATOM 586 C PRO A 42 0.085 9.774 9.051 1.00 0.00 C ATOM 587 O PRO A 42 0.889 9.489 9.938 1.00 0.00 O ATOM 588 CB PRO A 42 -1.791 9.416 10.680 1.00 0.00 C ATOM 589 CG PRO A 42 -1.682 7.985 11.081 1.00 0.00 C ATOM 590 CD PRO A 42 -2.055 7.184 9.865 1.00 0.00 C ATOM 0 HA PRO A 42 -1.920 10.190 8.615 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.130 10.046 11.276 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.804 9.792 10.824 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.670 7.748 11.409 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.348 7.762 11.915 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.503 6.245 9.817 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -3.115 6.931 9.860 1.00 0.00 H new ATOM 598 N ARG A 43 0.436 10.383 7.923 1.00 0.00 N ATOM 599 CA ARG A 43 1.820 10.758 7.657 1.00 0.00 C ATOM 600 C ARG A 43 2.089 12.192 8.102 1.00 0.00 C ATOM 601 O ARG A 43 1.358 13.122 7.761 1.00 0.00 O ATOM 602 CB ARG A 43 2.134 10.608 6.167 1.00 0.00 C ATOM 603 CG ARG A 43 2.567 9.205 5.775 1.00 0.00 C ATOM 604 CD ARG A 43 1.372 8.281 5.600 1.00 0.00 C ATOM 605 NE ARG A 43 0.476 8.740 4.542 1.00 0.00 N ATOM 606 CZ ARG A 43 0.593 8.377 3.270 1.00 0.00 C ATOM 607 NH1 ARG A 43 1.564 7.553 2.899 1.00 0.00 N ATOM 608 NH2 ARG A 43 -0.262 8.837 2.366 1.00 0.00 N ATOM 0 H ARG A 43 -0.218 10.627 7.179 1.00 0.00 H new ATOM 0 HA ARG A 43 2.467 10.091 8.227 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.251 10.882 5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.922 11.311 5.898 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.136 9.245 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.231 8.801 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.722 7.275 5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.822 8.218 6.539 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.282 9.375 4.794 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.223 7.197 3.591 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.652 7.276 1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.010 9.470 2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.171 8.557 1.389 1.00 0.00 H new ATOM 622 N PRO A 44 3.163 12.378 8.884 1.00 0.00 N ATOM 623 CA PRO A 44 3.554 13.696 9.393 1.00 0.00 C ATOM 624 C PRO A 44 4.076 14.611 8.291 1.00 0.00 C ATOM 625 O PRO A 44 4.106 15.832 8.447 1.00 0.00 O ATOM 626 CB PRO A 44 4.667 13.374 10.393 1.00 0.00 C ATOM 627 CG PRO A 44 5.231 12.076 9.927 1.00 0.00 C ATOM 628 CD PRO A 44 4.080 11.315 9.330 1.00 0.00 C ATOM 0 HA PRO A 44 2.711 14.231 9.831 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.427 14.155 10.404 1.00 0.00 H new ATOM 0 HB3 PRO A 44 4.277 13.295 11.408 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.018 12.235 9.190 1.00 0.00 H new ATOM 0 HG3 PRO A 44 5.676 11.524 10.755 1.00 0.00 H new ATOM 0 HD2 PRO A 44 4.401 10.687 8.499 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.609 10.659 10.062 1.00 0.00 H new ATOM 636 N VAL A 45 4.485 14.014 7.176 1.00 0.00 N ATOM 637 CA VAL A 45 5.005 14.777 6.047 1.00 0.00 C ATOM 638 C VAL A 45 4.453 14.249 4.727 1.00 0.00 C ATOM 639 O VAL A 45 4.283 13.043 4.551 1.00 0.00 O ATOM 640 CB VAL A 45 6.544 14.733 6.001 1.00 0.00 C ATOM 641 CG1 VAL A 45 7.135 15.482 7.185 1.00 0.00 C ATOM 642 CG2 VAL A 45 7.035 13.294 5.970 1.00 0.00 C ATOM 0 H VAL A 45 4.466 13.005 7.030 1.00 0.00 H new ATOM 0 HA VAL A 45 4.682 15.809 6.186 1.00 0.00 H new ATOM 0 HB VAL A 45 6.877 15.226 5.088 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.223 15.440 7.136 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.810 16.522 7.156 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.796 15.021 8.113 1.00 0.00 H new ATOM 0 HG21 VAL A 45 8.124 13.282 5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.693 12.773 6.864 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.640 12.794 5.086 1.00 0.00 H new ATOM 652 N SER A 46 4.173 15.162 3.802 1.00 0.00 N ATOM 653 CA SER A 46 3.637 14.789 2.498 1.00 0.00 C ATOM 654 C SER A 46 4.745 14.283 1.580 1.00 0.00 C ATOM 655 O SER A 46 4.723 13.134 1.140 1.00 0.00 O ATOM 656 CB SER A 46 2.930 15.983 1.854 1.00 0.00 C ATOM 657 OG SER A 46 1.785 16.360 2.598 1.00 0.00 O ATOM 0 H SER A 46 4.308 16.165 3.931 1.00 0.00 H new ATOM 0 HA SER A 46 2.916 13.985 2.645 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.619 16.825 1.789 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.638 15.730 0.835 1.00 0.00 H new ATOM 0 HG SER A 46 1.352 17.126 2.167 1.00 0.00 H new ATOM 663 N GLN A 47 5.711 15.150 1.295 1.00 0.00 N ATOM 664 CA GLN A 47 6.827 14.791 0.428 1.00 0.00 C ATOM 665 C GLN A 47 8.071 14.465 1.248 1.00 0.00 C ATOM 666 O GLN A 47 8.096 14.667 2.462 1.00 0.00 O ATOM 667 CB GLN A 47 7.129 15.931 -0.547 1.00 0.00 C ATOM 668 CG GLN A 47 7.760 17.146 0.114 1.00 0.00 C ATOM 669 CD GLN A 47 9.195 16.901 0.538 1.00 0.00 C ATOM 670 OE1 GLN A 47 9.467 16.596 1.699 1.00 0.00 O ATOM 671 NE2 GLN A 47 10.121 17.033 -0.404 1.00 0.00 N ATOM 0 H GLN A 47 5.743 16.105 1.651 1.00 0.00 H new ATOM 0 HA GLN A 47 6.544 13.903 -0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.797 15.564 -1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 47 6.204 16.234 -1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.728 17.988 -0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.170 17.427 0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.850 17.287 -1.354 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.104 16.880 -0.178 1.00 0.00 H new ATOM 680 N SER A 48 9.100 13.958 0.577 1.00 0.00 N ATOM 681 CA SER A 48 10.346 13.599 1.245 1.00 0.00 C ATOM 682 C SER A 48 11.542 13.842 0.330 1.00 0.00 C ATOM 683 O SER A 48 11.384 14.221 -0.830 1.00 0.00 O ATOM 684 CB SER A 48 10.311 12.133 1.681 1.00 0.00 C ATOM 685 OG SER A 48 10.584 11.270 0.591 1.00 0.00 O ATOM 0 H SER A 48 9.096 13.786 -0.428 1.00 0.00 H new ATOM 0 HA SER A 48 10.452 14.230 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.043 11.968 2.472 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.332 11.898 2.099 1.00 0.00 H new ATOM 0 HG SER A 48 10.119 11.595 -0.208 1.00 0.00 H new ATOM 691 N GLY A 49 12.741 13.618 0.861 1.00 0.00 N ATOM 692 CA GLY A 49 13.947 13.817 0.079 1.00 0.00 C ATOM 693 C GLY A 49 14.051 12.850 -1.083 1.00 0.00 C ATOM 694 O GLY A 49 14.124 13.248 -2.246 1.00 0.00 O ATOM 0 H GLY A 49 12.898 13.302 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.966 14.839 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.818 13.700 0.724 1.00 0.00 H new ATOM 698 N PRO A 50 14.060 11.545 -0.773 1.00 0.00 N ATOM 699 CA PRO A 50 14.157 10.491 -1.787 1.00 0.00 C ATOM 700 C PRO A 50 12.893 10.381 -2.632 1.00 0.00 C ATOM 701 O PRO A 50 12.751 9.461 -3.437 1.00 0.00 O ATOM 702 CB PRO A 50 14.359 9.219 -0.959 1.00 0.00 C ATOM 703 CG PRO A 50 13.750 9.529 0.365 1.00 0.00 C ATOM 704 CD PRO A 50 13.977 10.998 0.592 1.00 0.00 C ATOM 0 HA PRO A 50 14.959 10.684 -2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 50 13.875 8.361 -1.426 1.00 0.00 H new ATOM 0 HB3 PRO A 50 15.417 8.974 -0.861 1.00 0.00 H new ATOM 0 HG2 PRO A 50 12.686 9.293 0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 50 14.211 8.936 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.160 11.448 1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.892 11.181 1.155 1.00 0.00 H new ATOM 712 N SER A 51 11.977 11.326 -2.443 1.00 0.00 N ATOM 713 CA SER A 51 10.722 11.333 -3.186 1.00 0.00 C ATOM 714 C SER A 51 10.980 11.299 -4.689 1.00 0.00 C ATOM 715 O SER A 51 10.074 11.038 -5.480 1.00 0.00 O ATOM 716 CB SER A 51 9.899 12.571 -2.826 1.00 0.00 C ATOM 717 OG SER A 51 9.164 12.366 -1.631 1.00 0.00 O ATOM 0 H SER A 51 12.080 12.096 -1.782 1.00 0.00 H new ATOM 0 HA SER A 51 10.161 10.440 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.560 13.429 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.215 12.806 -3.641 1.00 0.00 H new ATOM 0 HG SER A 51 8.252 12.706 -1.745 1.00 0.00 H new ATOM 723 N SER A 52 12.224 11.566 -5.075 1.00 0.00 N ATOM 724 CA SER A 52 12.603 11.570 -6.484 1.00 0.00 C ATOM 725 C SER A 52 12.429 10.184 -7.097 1.00 0.00 C ATOM 726 O SER A 52 13.233 9.283 -6.861 1.00 0.00 O ATOM 727 CB SER A 52 14.052 12.033 -6.642 1.00 0.00 C ATOM 728 OG SER A 52 14.911 11.332 -5.759 1.00 0.00 O ATOM 0 H SER A 52 12.986 11.782 -4.433 1.00 0.00 H new ATOM 0 HA SER A 52 11.948 12.265 -7.010 1.00 0.00 H new ATOM 0 HB2 SER A 52 14.377 11.877 -7.671 1.00 0.00 H new ATOM 0 HB3 SER A 52 14.119 13.103 -6.446 1.00 0.00 H new ATOM 0 HG SER A 52 14.701 10.375 -5.789 1.00 0.00 H new ATOM 734 N GLY A 53 11.373 10.022 -7.888 1.00 0.00 N ATOM 735 CA GLY A 53 11.112 8.744 -8.524 1.00 0.00 C ATOM 736 C GLY A 53 9.638 8.389 -8.528 1.00 0.00 C ATOM 737 O GLY A 53 9.078 8.169 -9.601 1.00 0.00 O ATOM 0 H GLY A 53 10.694 10.753 -8.100 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.479 8.771 -9.550 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.669 7.963 -8.006 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.856 -6.998 -10.359 1.00 0.00 ZN