USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 171:sc=-0.00813 (180deg=-0.217) USER MOD Single : A 6 GLN : amide:sc= -0.719 K(o=-0.72,f=-3.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0285 USER MOD Single : A 8 SER OG : rot -136:sc= -0.582 USER MOD Single : A 9 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.4!) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.017 (180deg=-0.216) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.013) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.02 F(o=-6.6!,f=-2) USER MOD Single : A 30 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 33 SER OG : rot 74:sc= 0.862 USER MOD Single : A 37 GLN : amide:sc= -0.272 K(o=-0.27,f=-0.89) USER MOD Single : A 38 LYS NZ :NH3+ -154:sc= -0.969 (180deg=-1.94!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 41 LYS NZ :NH3+ -167:sc= -0.0211 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.786 -15.607 -11.672 1.00 16.57 N ATOM 2 CA GLY A 1 -17.483 -14.316 -11.878 1.00 16.05 C ATOM 3 C GLY A 1 -16.762 -13.166 -11.211 1.00 15.39 C ATOM 4 O GLY A 1 -15.805 -12.624 -11.768 1.00 15.39 O ATOM 0 H1 GLY A 1 -17.315 -16.367 -12.146 1.00 16.57 H new ATOM 0 H2 GLY A 1 -15.827 -15.551 -12.071 1.00 16.57 H new ATOM 0 H3 GLY A 1 -16.726 -15.810 -10.654 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -17.570 -14.118 -12.946 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -18.497 -14.385 -11.483 1.00 16.05 H new ATOM 10 N ALA A 2 -17.221 -12.802 -10.011 1.00 15.00 N ATOM 11 CA ALA A 2 -16.650 -11.693 -9.247 1.00 14.51 C ATOM 12 C ALA A 2 -16.737 -10.381 -10.028 1.00 13.72 C ATOM 13 O ALA A 2 -17.470 -10.288 -11.017 1.00 13.57 O ATOM 14 CB ALA A 2 -15.209 -12.001 -8.856 1.00 14.90 C ATOM 0 H ALA A 2 -17.998 -13.268 -9.543 1.00 15.00 H new ATOM 0 HA ALA A 2 -17.235 -11.573 -8.335 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -14.800 -11.165 -8.288 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -15.183 -12.903 -8.244 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -14.613 -12.155 -9.755 1.00 14.90 H new ATOM 20 N MET A 3 -15.999 -9.372 -9.567 1.00 13.39 N ATOM 21 CA MET A 3 -15.959 -8.062 -10.221 1.00 12.79 C ATOM 22 C MET A 3 -17.304 -7.351 -10.100 1.00 11.93 C ATOM 23 O MET A 3 -17.674 -6.541 -10.952 1.00 11.75 O ATOM 24 CB MET A 3 -15.558 -8.200 -11.697 1.00 13.21 C ATOM 25 CG MET A 3 -14.167 -8.777 -11.894 1.00 13.71 C ATOM 26 SD MET A 3 -13.846 -9.274 -13.600 1.00 14.16 S ATOM 27 CE MET A 3 -14.054 -7.718 -14.461 1.00 14.85 C ATOM 0 H MET A 3 -15.414 -9.437 -8.734 1.00 13.39 H new ATOM 0 HA MET A 3 -15.206 -7.459 -9.714 1.00 12.79 H new ATOM 0 HB2 MET A 3 -16.282 -8.837 -12.204 1.00 13.21 H new ATOM 0 HB3 MET A 3 -15.607 -7.220 -12.172 1.00 13.21 H new ATOM 0 HG2 MET A 3 -13.426 -8.037 -11.591 1.00 13.71 H new ATOM 0 HG3 MET A 3 -14.041 -9.640 -11.240 1.00 13.71 H new ATOM 0 HE1 MET A 3 -13.733 -7.829 -15.497 1.00 14.85 H new ATOM 0 HE2 MET A 3 -15.104 -7.426 -14.436 1.00 14.85 H new ATOM 0 HE3 MET A 3 -13.452 -6.950 -13.975 1.00 14.85 H new ATOM 37 N GLU A 4 -18.029 -7.658 -9.034 1.00 11.61 N ATOM 38 CA GLU A 4 -19.317 -7.032 -8.776 1.00 10.99 C ATOM 39 C GLU A 4 -19.129 -5.729 -8.008 1.00 10.29 C ATOM 40 O GLU A 4 -19.484 -5.634 -6.829 1.00 10.23 O ATOM 41 CB GLU A 4 -20.222 -7.978 -7.987 1.00 11.36 C ATOM 42 CG GLU A 4 -20.651 -9.206 -8.770 1.00 11.71 C ATOM 43 CD GLU A 4 -21.484 -8.857 -9.985 1.00 12.04 C ATOM 44 OE1 GLU A 4 -22.597 -8.320 -9.812 1.00 12.13 O ATOM 45 OE2 GLU A 4 -21.044 -9.138 -11.116 1.00 12.38 O ATOM 0 H GLU A 4 -17.745 -8.340 -8.331 1.00 11.61 H new ATOM 0 HA GLU A 4 -19.790 -6.811 -9.733 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -19.701 -8.297 -7.085 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -21.110 -7.434 -7.666 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -19.766 -9.758 -9.087 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -21.223 -9.867 -8.119 1.00 11.71 H new ATOM 52 N VAL A 5 -18.575 -4.731 -8.693 1.00 10.00 N ATOM 53 CA VAL A 5 -18.272 -3.438 -8.087 1.00 9.55 C ATOM 54 C VAL A 5 -17.323 -3.629 -6.905 1.00 8.56 C ATOM 55 O VAL A 5 -17.609 -3.233 -5.773 1.00 8.34 O ATOM 56 CB VAL A 5 -19.548 -2.691 -7.628 1.00 10.05 C ATOM 57 CG1 VAL A 5 -19.232 -1.245 -7.272 1.00 10.49 C ATOM 58 CG2 VAL A 5 -20.624 -2.748 -8.701 1.00 10.72 C ATOM 0 H VAL A 5 -18.325 -4.796 -9.680 1.00 10.00 H new ATOM 0 HA VAL A 5 -17.794 -2.823 -8.850 1.00 9.55 H new ATOM 0 HB VAL A 5 -19.925 -3.190 -6.735 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -20.144 -0.741 -6.953 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -18.502 -1.221 -6.463 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -18.823 -0.736 -8.145 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -21.511 -2.216 -8.356 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -20.253 -2.281 -9.613 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -20.880 -3.788 -8.904 1.00 10.72 H new ATOM 68 N GLN A 6 -16.200 -4.270 -7.178 1.00 8.21 N ATOM 69 CA GLN A 6 -15.193 -4.505 -6.164 1.00 7.51 C ATOM 70 C GLN A 6 -13.822 -4.507 -6.822 1.00 6.86 C ATOM 71 O GLN A 6 -13.233 -5.559 -7.068 1.00 6.99 O ATOM 72 CB GLN A 6 -15.459 -5.831 -5.432 1.00 8.02 C ATOM 73 CG GLN A 6 -15.010 -5.834 -3.971 1.00 8.25 C ATOM 74 CD GLN A 6 -13.506 -5.968 -3.782 1.00 8.71 C ATOM 75 OE1 GLN A 6 -12.931 -5.387 -2.860 1.00 8.94 O ATOM 76 NE2 GLN A 6 -12.861 -6.757 -4.625 1.00 9.12 N ATOM 0 H GLN A 6 -15.964 -4.638 -8.100 1.00 8.21 H new ATOM 0 HA GLN A 6 -15.231 -3.710 -5.419 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -16.526 -6.050 -5.474 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -14.947 -6.635 -5.961 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -15.344 -4.910 -3.498 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -15.505 -6.655 -3.452 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -13.368 -7.223 -5.377 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -11.856 -6.900 -4.523 1.00 9.12 H new ATOM 85 N THR A 7 -13.338 -3.322 -7.140 1.00 6.49 N ATOM 86 CA THR A 7 -12.019 -3.168 -7.724 1.00 6.18 C ATOM 87 C THR A 7 -10.974 -3.058 -6.622 1.00 5.42 C ATOM 88 O THR A 7 -10.196 -2.105 -6.582 1.00 5.59 O ATOM 89 CB THR A 7 -11.967 -1.921 -8.629 1.00 6.94 C ATOM 90 OG1 THR A 7 -12.606 -0.818 -7.969 1.00 7.11 O ATOM 91 CG2 THR A 7 -12.651 -2.185 -9.961 1.00 7.53 C ATOM 0 H THR A 7 -13.842 -2.446 -7.003 1.00 6.49 H new ATOM 0 HA THR A 7 -11.805 -4.045 -8.334 1.00 6.18 H new ATOM 0 HB THR A 7 -10.922 -1.680 -8.821 1.00 6.94 H new ATOM 0 HG1 THR A 7 -12.570 -0.026 -8.546 1.00 7.11 H new ATOM 0 HG21 THR A 7 -12.600 -1.289 -10.580 1.00 7.53 H new ATOM 0 HG22 THR A 7 -12.149 -3.008 -10.471 1.00 7.53 H new ATOM 0 HG23 THR A 7 -13.695 -2.448 -9.788 1.00 7.53 H new ATOM 99 N SER A 8 -10.978 -4.051 -5.731 1.00 4.98 N ATOM 100 CA SER A 8 -10.149 -4.036 -4.536 1.00 4.63 C ATOM 101 C SER A 8 -10.460 -2.789 -3.713 1.00 3.83 C ATOM 102 O SER A 8 -9.754 -1.784 -3.784 1.00 4.10 O ATOM 103 CB SER A 8 -8.663 -4.103 -4.906 1.00 5.29 C ATOM 104 OG SER A 8 -7.851 -4.250 -3.753 1.00 5.79 O ATOM 0 H SER A 8 -11.557 -4.885 -5.822 1.00 4.98 H new ATOM 0 HA SER A 8 -10.374 -4.915 -3.933 1.00 4.63 H new ATOM 0 HB2 SER A 8 -8.492 -4.940 -5.583 1.00 5.29 H new ATOM 0 HB3 SER A 8 -8.378 -3.197 -5.441 1.00 5.29 H new ATOM 0 HG SER A 8 -7.075 -3.656 -3.822 1.00 5.79 H new ATOM 110 N GLN A 9 -11.539 -2.862 -2.945 1.00 3.35 N ATOM 111 CA GLN A 9 -12.020 -1.721 -2.179 1.00 3.09 C ATOM 112 C GLN A 9 -11.054 -1.366 -1.054 1.00 2.31 C ATOM 113 O GLN A 9 -11.112 -1.950 0.028 1.00 2.73 O ATOM 114 CB GLN A 9 -13.408 -2.018 -1.606 1.00 3.84 C ATOM 115 CG GLN A 9 -14.449 -2.344 -2.668 1.00 4.69 C ATOM 116 CD GLN A 9 -14.702 -1.197 -3.630 1.00 5.61 C ATOM 117 OE1 GLN A 9 -15.019 -1.412 -4.801 1.00 6.18 O ATOM 118 NE2 GLN A 9 -14.587 0.029 -3.142 1.00 6.12 N ATOM 0 H GLN A 9 -12.101 -3.706 -2.836 1.00 3.35 H new ATOM 0 HA GLN A 9 -12.086 -0.866 -2.852 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -13.334 -2.856 -0.913 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -13.746 -1.156 -1.030 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -14.122 -3.217 -3.232 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -15.385 -2.613 -2.179 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -14.322 0.167 -2.167 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -14.763 0.835 -3.742 1.00 6.12 H new ATOM 127 N LYS A 10 -10.163 -0.418 -1.333 1.00 1.81 N ATOM 128 CA LYS A 10 -9.209 0.086 -0.348 1.00 1.63 C ATOM 129 C LYS A 10 -8.376 -1.047 0.244 1.00 1.14 C ATOM 130 O LYS A 10 -8.237 -1.173 1.460 1.00 1.76 O ATOM 131 CB LYS A 10 -9.939 0.853 0.758 1.00 2.46 C ATOM 132 CG LYS A 10 -10.685 2.082 0.256 1.00 3.20 C ATOM 133 CD LYS A 10 -9.739 3.094 -0.375 1.00 4.16 C ATOM 134 CE LYS A 10 -10.488 4.298 -0.925 1.00 4.95 C ATOM 135 NZ LYS A 10 -11.410 3.923 -2.030 1.00 5.78 N ATOM 0 H LYS A 10 -10.082 0.023 -2.249 1.00 1.81 H new ATOM 0 HA LYS A 10 -8.529 0.770 -0.856 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -10.646 0.183 1.247 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -9.216 1.160 1.514 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.435 1.780 -0.475 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -11.217 2.549 1.085 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -9.013 3.425 0.367 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -9.178 2.616 -1.178 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.056 4.769 -0.123 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -9.772 5.037 -1.285 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -11.732 4.782 -2.520 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -10.912 3.306 -2.703 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -12.232 3.418 -1.640 1.00 5.78 H new ATOM 149 N SER A 11 -7.836 -1.875 -0.632 1.00 0.75 N ATOM 150 CA SER A 11 -7.019 -3.005 -0.226 1.00 0.74 C ATOM 151 C SER A 11 -5.742 -3.045 -1.060 1.00 0.56 C ATOM 152 O SER A 11 -5.611 -3.839 -1.993 1.00 0.73 O ATOM 153 CB SER A 11 -7.810 -4.303 -0.394 1.00 1.28 C ATOM 154 OG SER A 11 -9.081 -4.204 0.233 1.00 1.89 O ATOM 0 H SER A 11 -7.951 -1.784 -1.641 1.00 0.75 H new ATOM 0 HA SER A 11 -6.747 -2.896 0.824 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.939 -4.521 -1.454 1.00 1.28 H new ATOM 0 HB3 SER A 11 -7.251 -5.133 0.037 1.00 1.28 H new ATOM 0 HG SER A 11 -9.571 -5.044 0.113 1.00 1.89 H new ATOM 160 N TYR A 12 -4.808 -2.175 -0.720 1.00 0.36 N ATOM 161 CA TYR A 12 -3.592 -2.013 -1.500 1.00 0.21 C ATOM 162 C TYR A 12 -2.497 -2.923 -0.968 1.00 0.17 C ATOM 163 O TYR A 12 -2.072 -2.777 0.173 1.00 0.22 O ATOM 164 CB TYR A 12 -3.126 -0.561 -1.441 1.00 0.26 C ATOM 165 CG TYR A 12 -4.190 0.447 -1.812 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.000 1.014 -0.837 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.381 0.832 -3.132 1.00 0.74 C ATOM 168 CE1 TYR A 12 -5.972 1.934 -1.165 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.353 1.755 -3.468 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.145 2.301 -2.480 1.00 0.43 C ATOM 171 OH TYR A 12 -7.114 3.219 -2.809 1.00 0.52 O ATOM 0 H TYR A 12 -4.868 -1.566 0.096 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.804 -2.283 -2.535 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.773 -0.345 -0.433 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.275 -0.437 -2.110 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.866 0.729 0.196 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.762 0.404 -3.907 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.594 2.365 -0.395 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.492 2.047 -4.498 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.106 3.370 -3.777 1.00 0.52 H new ATOM 181 N VAL A 13 -2.047 -3.857 -1.790 1.00 0.18 N ATOM 182 CA VAL A 13 -1.055 -4.831 -1.360 1.00 0.20 C ATOM 183 C VAL A 13 0.299 -4.563 -2.011 1.00 0.19 C ATOM 184 O VAL A 13 0.435 -4.655 -3.233 1.00 0.29 O ATOM 185 CB VAL A 13 -1.490 -6.271 -1.706 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.603 -7.285 -0.999 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.957 -6.496 -1.366 1.00 0.43 C ATOM 0 H VAL A 13 -2.352 -3.962 -2.758 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.968 -4.730 -0.278 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.374 -6.411 -2.781 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.927 -8.294 -1.256 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.431 -7.145 -1.313 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.677 -7.144 0.079 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.237 -7.518 -1.620 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.113 -6.331 -0.300 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.573 -5.799 -1.935 1.00 0.43 H new ATOM 197 N CYS A 14 1.293 -4.228 -1.195 1.00 0.16 N ATOM 198 CA CYS A 14 2.662 -4.087 -1.677 1.00 0.22 C ATOM 199 C CYS A 14 3.224 -5.460 -2.023 1.00 0.23 C ATOM 200 O CYS A 14 3.302 -6.337 -1.163 1.00 0.21 O ATOM 201 CB CYS A 14 3.543 -3.409 -0.622 1.00 0.26 C ATOM 202 SG CYS A 14 5.320 -3.443 -0.988 1.00 0.59 S ATOM 0 H CYS A 14 1.176 -4.049 -0.198 1.00 0.16 H new ATOM 0 HA CYS A 14 2.656 -3.461 -2.569 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.227 -2.371 -0.516 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.374 -3.894 0.340 1.00 0.26 H new ATOM 207 N PRO A 15 3.635 -5.661 -3.283 1.00 0.33 N ATOM 208 CA PRO A 15 4.103 -6.966 -3.766 1.00 0.42 C ATOM 209 C PRO A 15 5.415 -7.401 -3.120 1.00 0.45 C ATOM 210 O PRO A 15 5.787 -8.573 -3.181 1.00 0.57 O ATOM 211 CB PRO A 15 4.294 -6.746 -5.269 1.00 0.53 C ATOM 212 CG PRO A 15 4.501 -5.278 -5.418 1.00 0.61 C ATOM 213 CD PRO A 15 3.678 -4.632 -4.339 1.00 0.41 C ATOM 0 HA PRO A 15 3.396 -7.759 -3.523 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.150 -7.306 -5.645 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.423 -7.081 -5.831 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.555 -5.020 -5.312 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.187 -4.938 -6.405 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.135 -3.709 -3.983 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.679 -4.377 -4.693 1.00 0.41 H new ATOM 221 N ASN A 16 6.114 -6.461 -2.503 1.00 0.42 N ATOM 222 CA ASN A 16 7.402 -6.756 -1.893 1.00 0.51 C ATOM 223 C ASN A 16 7.243 -7.178 -0.438 1.00 0.41 C ATOM 224 O ASN A 16 8.006 -8.005 0.064 1.00 0.56 O ATOM 225 CB ASN A 16 8.329 -5.542 -1.974 1.00 0.66 C ATOM 226 CG ASN A 16 9.762 -5.887 -1.613 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.157 -5.848 -0.448 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.550 -6.229 -2.616 1.00 1.05 N ATOM 0 H ASN A 16 5.813 -5.491 -2.411 1.00 0.42 H new ATOM 0 HA ASN A 16 7.843 -7.584 -2.449 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.300 -5.132 -2.983 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.965 -4.764 -1.303 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.524 -6.473 -2.439 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.184 -6.249 -3.568 1.00 1.05 H new ATOM 235 N CYS A 17 6.247 -6.622 0.242 1.00 0.26 N ATOM 236 CA CYS A 17 6.111 -6.838 1.678 1.00 0.29 C ATOM 237 C CYS A 17 4.865 -7.645 2.036 1.00 0.24 C ATOM 238 O CYS A 17 4.787 -8.225 3.117 1.00 0.36 O ATOM 239 CB CYS A 17 6.058 -5.494 2.406 1.00 0.45 C ATOM 240 SG CYS A 17 7.381 -4.353 1.951 1.00 0.78 S ATOM 0 H CYS A 17 5.530 -6.026 -0.171 1.00 0.26 H new ATOM 0 HA CYS A 17 6.983 -7.412 1.993 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.098 -5.020 2.201 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.102 -5.673 3.480 1.00 0.45 H new ATOM 245 N GLY A 18 3.895 -7.684 1.133 1.00 0.18 N ATOM 246 CA GLY A 18 2.603 -8.261 1.464 1.00 0.22 C ATOM 247 C GLY A 18 1.821 -7.332 2.368 1.00 0.20 C ATOM 248 O GLY A 18 0.803 -7.710 2.953 1.00 0.30 O ATOM 0 H GLY A 18 3.977 -7.329 0.180 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.038 -8.450 0.551 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.744 -9.223 1.956 1.00 0.22 H new ATOM 252 N LYS A 19 2.321 -6.107 2.473 1.00 0.14 N ATOM 253 CA LYS A 19 1.747 -5.089 3.335 1.00 0.16 C ATOM 254 C LYS A 19 0.500 -4.508 2.683 1.00 0.16 C ATOM 255 O LYS A 19 0.552 -4.033 1.547 1.00 0.21 O ATOM 256 CB LYS A 19 2.791 -3.989 3.573 1.00 0.22 C ATOM 257 CG LYS A 19 2.385 -2.941 4.595 1.00 0.31 C ATOM 258 CD LYS A 19 2.419 -3.488 6.010 1.00 0.47 C ATOM 259 CE LYS A 19 2.017 -2.426 7.020 1.00 0.68 C ATOM 260 NZ LYS A 19 1.959 -2.966 8.405 1.00 1.61 N ATOM 0 H LYS A 19 3.143 -5.793 1.957 1.00 0.14 H new ATOM 0 HA LYS A 19 1.464 -5.527 4.292 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.721 -4.454 3.899 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.998 -3.492 2.625 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.054 -2.083 4.521 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.381 -2.583 4.368 1.00 0.31 H new ATOM 0 HD2 LYS A 19 1.746 -4.342 6.089 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.421 -3.850 6.239 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.729 -1.602 6.982 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.043 -2.018 6.749 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 1.681 -2.209 9.061 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 1.261 -3.736 8.449 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 2.895 -3.332 8.674 1.00 1.61 H new ATOM 274 N ILE A 20 -0.612 -4.559 3.397 1.00 0.16 N ATOM 275 CA ILE A 20 -1.875 -4.080 2.868 1.00 0.19 C ATOM 276 C ILE A 20 -2.258 -2.756 3.506 1.00 0.15 C ATOM 277 O ILE A 20 -2.228 -2.609 4.728 1.00 0.17 O ATOM 278 CB ILE A 20 -3.013 -5.098 3.088 1.00 0.29 C ATOM 279 CG1 ILE A 20 -2.623 -6.452 2.495 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.310 -4.594 2.466 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.716 -7.493 2.585 1.00 1.77 C ATOM 0 H ILE A 20 -0.664 -4.928 4.346 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.737 -3.943 1.795 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.175 -5.218 4.159 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.349 -6.315 1.449 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -1.737 -6.823 3.011 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.101 -5.325 2.631 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.590 -3.646 2.926 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.168 -4.449 1.395 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.366 -8.427 2.144 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -3.975 -7.660 3.631 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.596 -7.144 2.045 1.00 1.77 H new ATOM 293 N PHE A 21 -2.605 -1.797 2.670 1.00 0.15 N ATOM 294 CA PHE A 21 -3.007 -0.487 3.131 1.00 0.12 C ATOM 295 C PHE A 21 -4.457 -0.233 2.777 1.00 0.13 C ATOM 296 O PHE A 21 -4.961 -0.737 1.772 1.00 0.19 O ATOM 297 CB PHE A 21 -2.118 0.598 2.527 1.00 0.18 C ATOM 298 CG PHE A 21 -0.739 0.637 3.121 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.271 -0.162 2.611 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.453 1.470 4.187 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.539 -0.134 3.154 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.811 1.503 4.733 1.00 0.50 C ATOM 303 CZ PHE A 21 1.809 0.723 4.218 1.00 0.37 C ATOM 0 H PHE A 21 -2.616 -1.905 1.656 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.896 -0.455 4.215 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.038 0.436 1.452 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.594 1.568 2.668 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.063 -0.816 1.777 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.228 2.101 4.595 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.316 -0.771 2.757 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.015 2.149 5.574 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.804 0.771 4.635 1.00 0.37 H new ATOM 313 N ARG A 22 -5.115 0.542 3.611 1.00 0.13 N ATOM 314 CA ARG A 22 -6.518 0.846 3.433 1.00 0.17 C ATOM 315 C ARG A 22 -6.687 2.189 2.730 1.00 0.14 C ATOM 316 O ARG A 22 -7.760 2.512 2.228 1.00 0.24 O ATOM 317 CB ARG A 22 -7.201 0.882 4.794 1.00 0.27 C ATOM 318 CG ARG A 22 -8.686 0.604 4.737 1.00 0.39 C ATOM 319 CD ARG A 22 -9.347 0.886 6.077 1.00 0.57 C ATOM 320 NE ARG A 22 -8.694 0.176 7.180 1.00 1.38 N ATOM 321 CZ ARG A 22 -9.213 0.058 8.401 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.430 0.522 8.664 1.00 1.79 N ATOM 323 NH2 ARG A 22 -8.515 -0.532 9.364 1.00 2.85 N ATOM 0 H ARG A 22 -4.693 0.979 4.431 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.975 0.074 2.815 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.728 0.149 5.447 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.041 1.861 5.245 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.145 1.221 3.964 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -8.854 -0.436 4.457 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.323 1.958 6.273 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.396 0.594 6.031 1.00 0.57 H new ATOM 0 HE ARG A 22 -7.786 -0.254 7.002 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.974 0.973 7.928 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -10.820 0.428 9.602 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -7.582 -0.895 9.169 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -8.912 -0.623 10.299 1.00 2.85 H new ATOM 337 N TRP A 23 -5.617 2.972 2.707 1.00 0.13 N ATOM 338 CA TRP A 23 -5.652 4.299 2.107 1.00 0.14 C ATOM 339 C TRP A 23 -4.621 4.408 0.994 1.00 0.12 C ATOM 340 O TRP A 23 -3.565 3.777 1.040 1.00 0.15 O ATOM 341 CB TRP A 23 -5.390 5.368 3.169 1.00 0.20 C ATOM 342 CG TRP A 23 -6.319 5.274 4.340 1.00 0.26 C ATOM 343 CD1 TRP A 23 -6.000 4.895 5.611 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.723 5.545 4.342 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.121 4.920 6.406 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.190 5.316 5.649 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.631 5.964 3.366 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.525 5.491 6.000 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.954 6.136 3.721 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.390 5.901 5.026 1.00 0.59 C ATOM 0 H TRP A 23 -4.712 2.710 3.098 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.643 4.458 1.682 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.362 5.278 3.520 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.486 6.354 2.715 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -5.011 4.616 5.944 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.151 4.682 7.397 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.304 6.150 2.354 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.866 5.309 7.009 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.665 6.458 2.975 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.432 6.046 5.270 1.00 0.59 H new ATOM 361 N ARG A 24 -4.940 5.215 -0.004 1.00 0.16 N ATOM 362 CA ARG A 24 -4.077 5.398 -1.160 1.00 0.20 C ATOM 363 C ARG A 24 -2.829 6.199 -0.797 1.00 0.16 C ATOM 364 O ARG A 24 -1.732 5.894 -1.257 1.00 0.18 O ATOM 365 CB ARG A 24 -4.845 6.116 -2.274 1.00 0.33 C ATOM 366 CG ARG A 24 -4.033 6.337 -3.540 1.00 0.99 C ATOM 367 CD ARG A 24 -4.780 7.216 -4.529 1.00 1.17 C ATOM 368 NE ARG A 24 -4.016 7.436 -5.753 1.00 1.84 N ATOM 369 CZ ARG A 24 -4.123 8.519 -6.519 1.00 2.36 C ATOM 370 NH1 ARG A 24 -4.964 9.495 -6.195 1.00 2.35 N ATOM 371 NH2 ARG A 24 -3.387 8.623 -7.617 1.00 3.34 N ATOM 0 H ARG A 24 -5.801 5.760 -0.036 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.762 4.414 -1.507 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.734 5.536 -2.521 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.188 7.081 -1.901 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -3.079 6.800 -3.287 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.808 5.376 -4.002 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.735 6.752 -4.776 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -5.003 8.176 -4.064 1.00 1.17 H new ATOM 0 HE ARG A 24 -3.357 6.712 -6.040 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -5.535 9.418 -5.353 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -5.039 10.321 -6.788 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -2.742 7.875 -7.872 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -3.466 9.451 -8.207 1.00 3.34 H new ATOM 385 N VAL A 25 -3.001 7.208 0.051 1.00 0.17 N ATOM 386 CA VAL A 25 -1.928 8.152 0.348 1.00 0.20 C ATOM 387 C VAL A 25 -0.758 7.486 1.067 1.00 0.17 C ATOM 388 O VAL A 25 0.396 7.646 0.666 1.00 0.20 O ATOM 389 CB VAL A 25 -2.435 9.360 1.170 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.294 10.264 0.301 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.218 8.909 2.398 1.00 0.47 C ATOM 0 H VAL A 25 -3.874 7.394 0.545 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.571 8.516 -0.615 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.565 9.919 1.515 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.645 11.110 0.892 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.704 10.628 -0.540 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.150 9.703 -0.073 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.560 9.783 2.953 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.079 8.319 2.084 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.576 8.302 3.036 1.00 0.47 H new ATOM 401 N ASN A 26 -1.053 6.722 2.109 1.00 0.13 N ATOM 402 CA ASN A 26 -0.012 6.046 2.867 1.00 0.14 C ATOM 403 C ASN A 26 0.572 4.875 2.076 1.00 0.11 C ATOM 404 O ASN A 26 1.723 4.496 2.279 1.00 0.14 O ATOM 405 CB ASN A 26 -0.505 5.619 4.265 1.00 0.18 C ATOM 406 CG ASN A 26 -1.829 4.872 4.283 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.052 3.991 3.329 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.637 5.065 5.191 1.00 0.24 N flip ATOM 0 H ASN A 26 -2.001 6.556 2.447 1.00 0.13 H new ATOM 0 HA ASN A 26 0.795 6.760 3.030 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.256 4.988 4.724 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.600 6.509 4.887 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.435 5.754 5.915 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.508 4.536 5.219 1.00 0.24 H new ATOM 415 N PHE A 27 -0.221 4.312 1.166 1.00 0.11 N ATOM 416 CA PHE A 27 0.252 3.226 0.311 1.00 0.10 C ATOM 417 C PHE A 27 1.341 3.728 -0.625 1.00 0.10 C ATOM 418 O PHE A 27 2.414 3.133 -0.726 1.00 0.12 O ATOM 419 CB PHE A 27 -0.895 2.641 -0.509 1.00 0.12 C ATOM 420 CG PHE A 27 -0.454 1.513 -1.393 1.00 0.14 C ATOM 421 CD1 PHE A 27 0.014 0.336 -0.837 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.505 1.628 -2.772 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.425 -0.707 -1.636 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.094 0.585 -3.578 1.00 0.60 C ATOM 425 CZ PHE A 27 0.371 -0.583 -3.008 1.00 0.20 C ATOM 0 H PHE A 27 -1.189 4.588 1.002 1.00 0.11 H new ATOM 0 HA PHE A 27 0.659 2.445 0.953 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.675 2.286 0.165 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.337 3.427 -1.122 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.057 0.234 0.237 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.869 2.541 -3.221 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.789 -1.620 -1.189 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.136 0.683 -4.653 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.693 -1.400 -3.637 1.00 0.20 H new ATOM 435 N ILE A 28 1.061 4.837 -1.299 1.00 0.10 N ATOM 436 CA ILE A 28 2.023 5.439 -2.209 1.00 0.13 C ATOM 437 C ILE A 28 3.285 5.835 -1.449 1.00 0.15 C ATOM 438 O ILE A 28 4.389 5.757 -1.974 1.00 0.20 O ATOM 439 CB ILE A 28 1.423 6.670 -2.930 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.151 6.275 -3.687 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.436 7.295 -3.881 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.344 5.125 -4.656 1.00 0.22 C ATOM 0 H ILE A 28 0.174 5.337 -1.231 1.00 0.10 H new ATOM 0 HA ILE A 28 2.279 4.700 -2.968 1.00 0.13 H new ATOM 0 HB ILE A 28 1.166 7.414 -2.176 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.620 6.004 -2.966 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.217 7.142 -4.236 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.988 8.158 -4.374 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.314 7.614 -3.319 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.732 6.561 -4.631 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.601 4.905 -5.153 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.090 5.399 -5.402 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.682 4.243 -4.111 1.00 0.22 H new ATOM 454 N ARG A 29 3.106 6.229 -0.195 1.00 0.14 N ATOM 455 CA ARG A 29 4.219 6.564 0.687 1.00 0.18 C ATOM 456 C ARG A 29 5.116 5.344 0.913 1.00 0.15 C ATOM 457 O ARG A 29 6.344 5.438 0.866 1.00 0.19 O ATOM 458 CB ARG A 29 3.669 7.060 2.022 1.00 0.23 C ATOM 459 CG ARG A 29 4.734 7.537 2.993 1.00 0.35 C ATOM 460 CD ARG A 29 4.115 7.963 4.309 1.00 1.04 C ATOM 461 NE ARG A 29 5.113 8.445 5.258 1.00 1.81 N ATOM 462 CZ ARG A 29 4.836 9.264 6.269 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.594 9.700 6.453 1.00 2.92 N ATOM 464 NH2 ARG A 29 5.795 9.650 7.095 1.00 3.61 N ATOM 0 H ARG A 29 2.188 6.326 0.240 1.00 0.14 H new ATOM 0 HA ARG A 29 4.818 7.346 0.221 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.972 7.877 1.834 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.100 6.256 2.489 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.456 6.739 3.168 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.281 8.373 2.557 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.381 8.748 4.126 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.578 7.121 4.745 1.00 1.04 H new ATOM 0 HE ARG A 29 6.078 8.136 5.139 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.851 9.407 5.818 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.384 10.328 7.229 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.750 9.320 6.958 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.579 10.278 7.869 1.00 3.61 H new ATOM 478 N HIS A 30 4.484 4.202 1.146 1.00 0.13 N ATOM 479 CA HIS A 30 5.190 2.948 1.400 1.00 0.15 C ATOM 480 C HIS A 30 5.937 2.480 0.150 1.00 0.19 C ATOM 481 O HIS A 30 7.041 1.939 0.236 1.00 0.29 O ATOM 482 CB HIS A 30 4.180 1.894 1.870 1.00 0.21 C ATOM 483 CG HIS A 30 4.725 0.505 2.062 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.710 0.169 2.963 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.347 -0.655 1.473 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.894 -1.162 2.891 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.090 -1.708 1.998 1.00 0.43 N ATOM 0 H HIS A 30 3.468 4.116 1.165 1.00 0.13 H new ATOM 0 HA HIS A 30 5.935 3.102 2.181 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.747 2.228 2.813 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.367 1.848 1.145 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.586 -0.748 0.713 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.607 -1.712 3.487 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.027 -2.694 1.746 1.00 0.43 H new ATOM 495 N LEU A 31 5.331 2.688 -1.009 1.00 0.18 N ATOM 496 CA LEU A 31 5.959 2.322 -2.274 1.00 0.27 C ATOM 497 C LEU A 31 7.011 3.352 -2.677 1.00 0.33 C ATOM 498 O LEU A 31 7.983 3.025 -3.360 1.00 0.43 O ATOM 499 CB LEU A 31 4.913 2.170 -3.382 1.00 0.31 C ATOM 500 CG LEU A 31 4.197 0.811 -3.439 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.165 -0.288 -3.848 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.555 0.471 -2.102 1.00 0.28 C ATOM 0 H LEU A 31 4.406 3.108 -1.102 1.00 0.18 H new ATOM 0 HA LEU A 31 6.453 1.360 -2.134 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.163 2.951 -3.258 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.399 2.345 -4.342 1.00 0.31 H new ATOM 0 HG LEU A 31 3.409 0.883 -4.188 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.639 -1.242 -3.882 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.575 -0.064 -4.833 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.976 -0.347 -3.122 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.056 -0.496 -2.173 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.323 0.427 -1.330 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.825 1.238 -1.844 1.00 0.28 H new ATOM 514 N ARG A 32 6.797 4.597 -2.266 1.00 0.35 N ATOM 515 CA ARG A 32 7.763 5.664 -2.498 1.00 0.51 C ATOM 516 C ARG A 32 9.025 5.391 -1.697 1.00 0.67 C ATOM 517 O ARG A 32 10.142 5.627 -2.165 1.00 0.85 O ATOM 518 CB ARG A 32 7.168 7.018 -2.106 1.00 0.64 C ATOM 519 CG ARG A 32 8.108 8.191 -2.320 1.00 1.23 C ATOM 520 CD ARG A 32 7.431 9.510 -1.989 1.00 1.57 C ATOM 521 NE ARG A 32 6.989 9.574 -0.597 1.00 2.21 N ATOM 522 CZ ARG A 32 5.994 10.351 -0.165 1.00 3.03 C ATOM 523 NH1 ARG A 32 5.327 11.125 -1.015 1.00 3.30 N ATOM 524 NH2 ARG A 32 5.674 10.358 1.120 1.00 4.00 N ATOM 0 H ARG A 32 5.958 4.893 -1.768 1.00 0.35 H new ATOM 0 HA ARG A 32 8.012 5.694 -3.559 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.259 7.184 -2.683 1.00 0.64 H new ATOM 0 HB3 ARG A 32 6.877 6.985 -1.056 1.00 0.64 H new ATOM 0 HG2 ARG A 32 8.994 8.068 -1.697 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.447 8.204 -3.356 1.00 1.23 H new ATOM 0 HD2 ARG A 32 8.122 10.330 -2.186 1.00 1.57 H new ATOM 0 HD3 ARG A 32 6.573 9.651 -2.647 1.00 1.57 H new ATOM 0 HE ARG A 32 7.471 8.989 0.086 1.00 2.21 H new ATOM 0 HH11 ARG A 32 5.575 11.128 -2.004 1.00 3.30 H new ATOM 0 HH12 ARG A 32 4.567 11.716 -0.678 1.00 3.30 H new ATOM 0 HH21 ARG A 32 6.188 9.770 1.777 1.00 4.00 H new ATOM 0 HH22 ARG A 32 4.914 10.951 1.453 1.00 4.00 H new ATOM 538 N SER A 33 8.837 4.872 -0.495 1.00 0.72 N ATOM 539 CA SER A 33 9.943 4.451 0.342 1.00 0.97 C ATOM 540 C SER A 33 10.445 3.083 -0.121 1.00 1.08 C ATOM 541 O SER A 33 10.501 2.125 0.653 1.00 1.61 O ATOM 542 CB SER A 33 9.495 4.398 1.802 1.00 1.08 C ATOM 543 OG SER A 33 8.871 5.614 2.182 1.00 1.67 O ATOM 0 H SER A 33 7.918 4.732 -0.076 1.00 0.72 H new ATOM 0 HA SER A 33 10.760 5.168 0.258 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.802 3.569 1.945 1.00 1.08 H new ATOM 0 HB3 SER A 33 10.355 4.209 2.444 1.00 1.08 H new ATOM 0 HG SER A 33 7.979 5.664 1.778 1.00 1.67 H new ATOM 549 N ARG A 34 10.799 3.003 -1.400 1.00 1.04 N ATOM 550 CA ARG A 34 11.243 1.760 -2.008 1.00 1.27 C ATOM 551 C ARG A 34 12.710 1.503 -1.675 1.00 1.81 C ATOM 552 O ARG A 34 13.573 1.430 -2.551 1.00 2.50 O ATOM 553 CB ARG A 34 11.029 1.823 -3.518 1.00 1.17 C ATOM 554 CG ARG A 34 10.597 0.501 -4.131 1.00 1.32 C ATOM 555 CD ARG A 34 10.081 0.688 -5.548 1.00 1.95 C ATOM 556 NE ARG A 34 8.962 1.632 -5.603 1.00 2.60 N ATOM 557 CZ ARG A 34 8.248 1.882 -6.700 1.00 3.38 C ATOM 558 NH1 ARG A 34 8.490 1.214 -7.822 1.00 3.63 N ATOM 559 NH2 ARG A 34 7.277 2.786 -6.669 1.00 4.29 N ATOM 0 H ARG A 34 10.785 3.797 -2.040 1.00 1.04 H new ATOM 0 HA ARG A 34 10.657 0.933 -1.607 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.275 2.579 -3.738 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.954 2.148 -3.994 1.00 1.17 H new ATOM 0 HG2 ARG A 34 11.439 -0.191 -4.137 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.819 0.050 -3.515 1.00 1.32 H new ATOM 0 HD2 ARG A 34 10.890 1.047 -6.184 1.00 1.95 H new ATOM 0 HD3 ARG A 34 9.764 -0.275 -5.949 1.00 1.95 H new ATOM 0 HE ARG A 34 8.714 2.129 -4.748 1.00 2.60 H new ATOM 0 HH11 ARG A 34 9.225 0.507 -7.846 1.00 3.63 H new ATOM 0 HH12 ARG A 34 7.941 1.408 -8.660 1.00 3.63 H new ATOM 0 HH21 ARG A 34 7.077 3.290 -5.805 1.00 4.29 H new ATOM 0 HH22 ARG A 34 6.731 2.977 -7.509 1.00 4.29 H new ATOM 573 N ARG A 35 12.970 1.400 -0.387 1.00 2.21 N ATOM 574 CA ARG A 35 14.291 1.083 0.131 1.00 2.88 C ATOM 575 C ARG A 35 14.255 -0.294 0.776 1.00 3.25 C ATOM 576 O ARG A 35 15.051 -0.616 1.657 1.00 3.87 O ATOM 577 CB ARG A 35 14.722 2.140 1.151 1.00 3.70 C ATOM 578 CG ARG A 35 13.719 2.335 2.274 1.00 4.47 C ATOM 579 CD ARG A 35 14.148 3.437 3.226 1.00 5.37 C ATOM 580 NE ARG A 35 13.134 3.697 4.244 1.00 6.07 N ATOM 581 CZ ARG A 35 13.184 4.711 5.107 1.00 7.01 C ATOM 582 NH1 ARG A 35 14.231 5.530 5.109 1.00 7.39 N ATOM 583 NH2 ARG A 35 12.193 4.896 5.970 1.00 7.82 N ATOM 0 H ARG A 35 12.266 1.535 0.338 1.00 2.21 H new ATOM 0 HA ARG A 35 15.014 1.079 -0.685 1.00 2.88 H new ATOM 0 HB2 ARG A 35 15.683 1.853 1.577 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.872 3.090 0.638 1.00 3.70 H new ATOM 0 HG2 ARG A 35 12.744 2.578 1.852 1.00 4.47 H new ATOM 0 HG3 ARG A 35 13.605 1.402 2.826 1.00 4.47 H new ATOM 0 HD2 ARG A 35 15.084 3.157 3.708 1.00 5.37 H new ATOM 0 HD3 ARG A 35 14.340 4.350 2.663 1.00 5.37 H new ATOM 0 HE ARG A 35 12.337 3.062 4.298 1.00 6.07 H new ATOM 0 HH11 ARG A 35 14.995 5.382 4.450 1.00 7.39 H new ATOM 0 HH12 ARG A 35 14.270 6.306 5.769 1.00 7.39 H new ATOM 0 HH21 ARG A 35 11.394 4.262 5.972 1.00 7.82 H new ATOM 0 HH22 ARG A 35 12.231 5.672 6.631 1.00 7.82 H new ATOM 597 N GLU A 36 13.313 -1.098 0.314 1.00 3.49 N ATOM 598 CA GLU A 36 13.060 -2.410 0.880 1.00 4.47 C ATOM 599 C GLU A 36 14.035 -3.421 0.298 1.00 5.10 C ATOM 600 O GLU A 36 14.344 -4.439 0.920 1.00 5.78 O ATOM 601 CB GLU A 36 11.614 -2.806 0.585 1.00 5.02 C ATOM 602 CG GLU A 36 10.641 -1.666 0.841 1.00 4.91 C ATOM 603 CD GLU A 36 9.223 -1.977 0.425 1.00 5.70 C ATOM 604 OE1 GLU A 36 8.997 -2.348 -0.742 1.00 6.08 O ATOM 605 OE2 GLU A 36 8.306 -1.816 1.257 1.00 6.23 O ATOM 0 H GLU A 36 12.701 -0.858 -0.466 1.00 3.49 H new ATOM 0 HA GLU A 36 13.206 -2.388 1.960 1.00 4.47 H new ATOM 0 HB2 GLU A 36 11.532 -3.125 -0.454 1.00 5.02 H new ATOM 0 HB3 GLU A 36 11.340 -3.661 1.204 1.00 5.02 H new ATOM 0 HG2 GLU A 36 10.654 -1.420 1.903 1.00 4.91 H new ATOM 0 HG3 GLU A 36 10.982 -0.781 0.305 1.00 4.91 H new ATOM 612 N GLN A 37 14.518 -3.120 -0.897 1.00 5.24 N ATOM 613 CA GLN A 37 15.545 -3.919 -1.546 1.00 6.13 C ATOM 614 C GLN A 37 16.657 -3.018 -2.069 1.00 6.51 C ATOM 615 O GLN A 37 17.795 -3.108 -1.612 1.00 6.82 O ATOM 616 CB GLN A 37 14.955 -4.745 -2.693 1.00 6.67 C ATOM 617 CG GLN A 37 14.046 -5.869 -2.229 1.00 6.99 C ATOM 618 CD GLN A 37 14.756 -6.843 -1.308 1.00 7.67 C ATOM 619 OE1 GLN A 37 15.968 -7.048 -1.410 1.00 8.07 O ATOM 620 NE2 GLN A 37 14.011 -7.445 -0.398 1.00 8.10 N ATOM 0 H GLN A 37 14.210 -2.316 -1.444 1.00 5.24 H new ATOM 0 HA GLN A 37 15.958 -4.606 -0.808 1.00 6.13 H new ATOM 0 HB2 GLN A 37 14.394 -4.084 -3.354 1.00 6.67 H new ATOM 0 HB3 GLN A 37 15.769 -5.167 -3.282 1.00 6.67 H new ATOM 0 HG2 GLN A 37 13.185 -5.446 -1.712 1.00 6.99 H new ATOM 0 HG3 GLN A 37 13.665 -6.406 -3.097 1.00 6.99 H new ATOM 0 HE21 GLN A 37 13.011 -7.248 -0.346 1.00 8.10 H new ATOM 0 HE22 GLN A 37 14.435 -8.106 0.252 1.00 8.10 H new ATOM 629 N LYS A 38 16.304 -2.147 -3.015 1.00 6.85 N ATOM 630 CA LYS A 38 17.243 -1.190 -3.603 1.00 7.56 C ATOM 631 C LYS A 38 18.411 -1.901 -4.291 1.00 8.08 C ATOM 632 O LYS A 38 19.421 -2.229 -3.660 1.00 8.39 O ATOM 633 CB LYS A 38 17.761 -0.207 -2.543 1.00 8.06 C ATOM 634 CG LYS A 38 18.782 0.797 -3.074 1.00 8.44 C ATOM 635 CD LYS A 38 18.201 1.703 -4.155 1.00 9.02 C ATOM 636 CE LYS A 38 17.484 2.921 -3.578 1.00 9.65 C ATOM 637 NZ LYS A 38 16.291 2.564 -2.764 1.00 10.19 N ATOM 0 H LYS A 38 15.360 -2.085 -3.395 1.00 6.85 H new ATOM 0 HA LYS A 38 16.701 -0.625 -4.362 1.00 7.56 H new ATOM 0 HB2 LYS A 38 16.915 0.338 -2.123 1.00 8.06 H new ATOM 0 HB3 LYS A 38 18.212 -0.772 -1.728 1.00 8.06 H new ATOM 0 HG2 LYS A 38 19.148 1.409 -2.250 1.00 8.44 H new ATOM 0 HG3 LYS A 38 19.640 0.259 -3.477 1.00 8.44 H new ATOM 0 HD2 LYS A 38 19.003 2.036 -4.814 1.00 9.02 H new ATOM 0 HD3 LYS A 38 17.503 1.131 -4.767 1.00 9.02 H new ATOM 0 HE2 LYS A 38 18.181 3.487 -2.961 1.00 9.65 H new ATOM 0 HE3 LYS A 38 17.177 3.575 -4.394 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 15.617 3.356 -2.769 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 15.836 1.720 -3.167 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 16.585 2.366 -1.786 1.00 10.19 H new ATOM 651 N PRO A 39 18.278 -2.168 -5.594 1.00 8.48 N ATOM 652 CA PRO A 39 19.347 -2.759 -6.392 1.00 9.26 C ATOM 653 C PRO A 39 20.434 -1.736 -6.704 1.00 9.99 C ATOM 654 O PRO A 39 20.147 -0.566 -6.957 1.00 10.40 O ATOM 655 CB PRO A 39 18.647 -3.206 -7.686 1.00 9.76 C ATOM 656 CG PRO A 39 17.185 -2.982 -7.461 1.00 9.30 C ATOM 657 CD PRO A 39 17.079 -1.927 -6.401 1.00 8.53 C ATOM 0 HA PRO A 39 19.843 -3.578 -5.871 1.00 9.26 H new ATOM 0 HB2 PRO A 39 19.003 -2.631 -8.541 1.00 9.76 H new ATOM 0 HB3 PRO A 39 18.853 -4.255 -7.899 1.00 9.76 H new ATOM 0 HG2 PRO A 39 16.695 -2.660 -8.380 1.00 9.30 H new ATOM 0 HG3 PRO A 39 16.695 -3.902 -7.144 1.00 9.30 H new ATOM 0 HD2 PRO A 39 17.071 -0.923 -6.826 1.00 8.53 H new ATOM 0 HD3 PRO A 39 16.167 -2.032 -5.814 1.00 8.53 H new ATOM 665 N HIS A 40 21.682 -2.180 -6.679 1.00 10.38 N ATOM 666 CA HIS A 40 22.808 -1.304 -6.967 1.00 11.26 C ATOM 667 C HIS A 40 22.953 -1.137 -8.474 1.00 12.05 C ATOM 668 O HIS A 40 23.566 -0.185 -8.950 1.00 12.77 O ATOM 669 CB HIS A 40 24.096 -1.876 -6.369 1.00 11.61 C ATOM 670 CG HIS A 40 25.233 -0.899 -6.337 1.00 11.82 C ATOM 671 ND1 HIS A 40 26.288 -0.934 -7.222 1.00 12.20 N ATOM 672 CD2 HIS A 40 25.480 0.142 -5.507 1.00 11.94 C ATOM 673 CE1 HIS A 40 27.131 0.040 -6.938 1.00 12.51 C ATOM 674 NE2 HIS A 40 26.665 0.709 -5.902 1.00 12.36 N ATOM 0 H HIS A 40 21.941 -3.143 -6.462 1.00 10.38 H new ATOM 0 HA HIS A 40 22.625 -0.329 -6.516 1.00 11.26 H new ATOM 0 HB2 HIS A 40 23.894 -2.218 -5.354 1.00 11.61 H new ATOM 0 HB3 HIS A 40 24.397 -2.751 -6.946 1.00 11.61 H new ATOM 0 HD2 HIS A 40 24.859 0.466 -4.685 1.00 11.94 H new ATOM 0 HE1 HIS A 40 28.049 0.254 -7.466 1.00 12.51 H new ATOM 0 HE2 HIS A 40 27.112 1.515 -5.466 1.00 12.36 H new ATOM 683 N LYS A 41 22.388 -2.080 -9.211 1.00 12.07 N ATOM 684 CA LYS A 41 22.379 -2.023 -10.663 1.00 12.96 C ATOM 685 C LYS A 41 20.989 -1.665 -11.164 1.00 13.36 C ATOM 686 O LYS A 41 20.172 -2.587 -11.353 1.00 13.65 O ATOM 687 CB LYS A 41 22.811 -3.366 -11.252 1.00 13.23 C ATOM 688 CG LYS A 41 24.256 -3.731 -10.957 1.00 13.79 C ATOM 689 CD LYS A 41 25.230 -2.785 -11.641 1.00 14.17 C ATOM 690 CE LYS A 41 25.125 -2.865 -13.156 1.00 14.54 C ATOM 691 NZ LYS A 41 25.395 -4.236 -13.666 1.00 14.94 N ATOM 692 OXT LYS A 41 20.713 -0.463 -11.354 1.00 13.53 O ATOM 0 H LYS A 41 21.925 -2.902 -8.822 1.00 12.07 H new ATOM 0 HA LYS A 41 23.083 -1.255 -10.983 1.00 12.96 H new ATOM 0 HB2 LYS A 41 22.162 -4.149 -10.861 1.00 13.23 H new ATOM 0 HB3 LYS A 41 22.666 -3.342 -12.332 1.00 13.23 H new ATOM 0 HG2 LYS A 41 24.424 -3.709 -9.880 1.00 13.79 H new ATOM 0 HG3 LYS A 41 24.448 -4.752 -11.288 1.00 13.79 H new ATOM 0 HD2 LYS A 41 25.033 -1.763 -11.316 1.00 14.17 H new ATOM 0 HD3 LYS A 41 26.248 -3.026 -11.334 1.00 14.17 H new ATOM 0 HE2 LYS A 41 24.128 -2.554 -13.466 1.00 14.54 H new ATOM 0 HE3 LYS A 41 25.831 -2.166 -13.605 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 25.531 -4.203 -14.697 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 26.254 -4.611 -13.216 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 24.589 -4.854 -13.443 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.476 -2.552 0.805 1.00 0.60 ZN