USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 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+ -174:sc= 0.431 (180deg=0.164) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.12) USER MOD Single : A 10 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0279) USER MOD Single : A 11 SER OG : rot 38:sc= 0.0345 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.35) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0638) USER MOD Single : A 26 ASN : amide:sc= -4.44! C(o=-4.4!,f=-6.9!) USER MOD Single : A 30 HIS : no HD1:sc= -1.39 X(o=-1.4,f=-1.1) USER MOD Single : A 33 SER OG : rot 94:sc= 1.25 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc=-0.00379 (180deg=-0.096) USER MOD Single : A 40 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.22) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.389 -17.003 8.832 1.00 16.57 N ATOM 2 CA GLY A 1 -7.250 -16.189 10.061 1.00 16.05 C ATOM 3 C GLY A 1 -5.920 -15.470 10.142 1.00 15.39 C ATOM 4 O GLY A 1 -5.465 -15.120 11.233 1.00 15.39 O ATOM 0 H1 GLY A 1 -8.353 -17.390 8.779 1.00 16.57 H new ATOM 0 H2 GLY A 1 -7.209 -16.407 7.999 1.00 16.57 H new ATOM 0 H3 GLY A 1 -6.703 -17.784 8.854 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -8.056 -15.457 10.099 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -7.363 -16.833 10.933 1.00 16.05 H new ATOM 10 N ALA A 2 -5.297 -15.238 8.993 1.00 15.00 N ATOM 11 CA ALA A 2 -4.008 -14.567 8.944 1.00 14.51 C ATOM 12 C ALA A 2 -3.824 -13.868 7.606 1.00 13.72 C ATOM 13 O ALA A 2 -3.530 -12.674 7.551 1.00 13.57 O ATOM 14 CB ALA A 2 -2.879 -15.560 9.185 1.00 14.90 C ATOM 0 H ALA A 2 -5.667 -15.506 8.081 1.00 15.00 H new ATOM 0 HA ALA A 2 -3.980 -13.816 9.734 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -1.922 -15.040 9.145 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -3.001 -16.019 10.166 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -2.904 -16.333 8.417 1.00 14.90 H new ATOM 20 N MET A 3 -4.029 -14.608 6.527 1.00 13.39 N ATOM 21 CA MET A 3 -3.857 -14.074 5.183 1.00 12.79 C ATOM 22 C MET A 3 -5.144 -14.195 4.378 1.00 11.93 C ATOM 23 O MET A 3 -5.289 -15.086 3.539 1.00 11.75 O ATOM 24 CB MET A 3 -2.716 -14.793 4.463 1.00 13.21 C ATOM 25 CG MET A 3 -1.338 -14.379 4.948 1.00 13.71 C ATOM 26 SD MET A 3 -0.990 -12.639 4.622 1.00 14.16 S ATOM 27 CE MET A 3 0.667 -12.503 5.282 1.00 14.85 C ATOM 0 H MET A 3 -4.316 -15.586 6.556 1.00 13.39 H new ATOM 0 HA MET A 3 -3.607 -13.017 5.272 1.00 12.79 H new ATOM 0 HB2 MET A 3 -2.832 -15.868 4.598 1.00 13.21 H new ATOM 0 HB3 MET A 3 -2.790 -14.596 3.394 1.00 13.21 H new ATOM 0 HG2 MET A 3 -1.260 -14.568 6.019 1.00 13.71 H new ATOM 0 HG3 MET A 3 -0.583 -14.996 4.460 1.00 13.71 H new ATOM 0 HE1 MET A 3 1.026 -11.482 5.156 1.00 14.85 H new ATOM 0 HE2 MET A 3 0.658 -12.756 6.342 1.00 14.85 H new ATOM 0 HE3 MET A 3 1.328 -13.188 4.751 1.00 14.85 H new ATOM 37 N GLU A 4 -6.076 -13.296 4.648 1.00 11.61 N ATOM 38 CA GLU A 4 -7.346 -13.270 3.937 1.00 10.99 C ATOM 39 C GLU A 4 -7.306 -12.223 2.831 1.00 10.29 C ATOM 40 O GLU A 4 -7.000 -11.057 3.080 1.00 10.23 O ATOM 41 CB GLU A 4 -8.503 -12.969 4.898 1.00 11.36 C ATOM 42 CG GLU A 4 -8.876 -14.128 5.814 1.00 11.71 C ATOM 43 CD GLU A 4 -7.779 -14.506 6.788 1.00 12.04 C ATOM 44 OE1 GLU A 4 -7.530 -13.737 7.736 1.00 12.13 O ATOM 45 OE2 GLU A 4 -7.168 -15.580 6.621 1.00 12.38 O ATOM 0 H GLU A 4 -5.977 -12.570 5.358 1.00 11.61 H new ATOM 0 HA GLU A 4 -7.510 -14.253 3.495 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -8.236 -12.108 5.511 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -9.379 -12.685 4.315 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -9.773 -13.864 6.374 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -9.125 -14.997 5.205 1.00 11.71 H new ATOM 52 N VAL A 5 -7.602 -12.644 1.610 1.00 10.00 N ATOM 53 CA VAL A 5 -7.595 -11.739 0.469 1.00 9.55 C ATOM 54 C VAL A 5 -8.985 -11.158 0.240 1.00 8.56 C ATOM 55 O VAL A 5 -9.134 -9.968 -0.051 1.00 8.34 O ATOM 56 CB VAL A 5 -7.114 -12.447 -0.818 1.00 10.05 C ATOM 57 CG1 VAL A 5 -7.088 -11.482 -1.996 1.00 10.49 C ATOM 58 CG2 VAL A 5 -5.740 -13.064 -0.605 1.00 10.72 C ATOM 0 H VAL A 5 -7.850 -13.607 1.383 1.00 10.00 H new ATOM 0 HA VAL A 5 -6.897 -10.934 0.699 1.00 9.55 H new ATOM 0 HB VAL A 5 -7.821 -13.244 -1.049 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -6.746 -12.006 -2.888 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -8.091 -11.090 -2.167 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -6.409 -10.658 -1.777 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -5.417 -13.558 -1.521 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -5.027 -12.282 -0.344 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -5.790 -13.794 0.203 1.00 10.72 H new ATOM 68 N GLN A 6 -10.006 -11.997 0.390 1.00 8.21 N ATOM 69 CA GLN A 6 -11.385 -11.559 0.201 1.00 7.51 C ATOM 70 C GLN A 6 -11.898 -10.846 1.447 1.00 6.86 C ATOM 71 O GLN A 6 -12.749 -11.362 2.175 1.00 6.99 O ATOM 72 CB GLN A 6 -12.295 -12.738 -0.144 1.00 8.02 C ATOM 73 CG GLN A 6 -11.934 -13.429 -1.446 1.00 8.25 C ATOM 74 CD GLN A 6 -12.966 -14.456 -1.862 1.00 8.71 C ATOM 75 OE1 GLN A 6 -12.888 -15.624 -1.485 1.00 8.94 O ATOM 76 NE2 GLN A 6 -13.941 -14.027 -2.647 1.00 9.12 N ATOM 0 H GLN A 6 -9.905 -12.980 0.641 1.00 8.21 H new ATOM 0 HA GLN A 6 -11.400 -10.859 -0.635 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -12.254 -13.466 0.666 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -13.325 -12.385 -0.204 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -11.831 -12.682 -2.234 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -10.964 -13.915 -1.339 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -13.969 -13.050 -2.937 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -14.664 -14.674 -2.962 1.00 9.12 H new ATOM 85 N THR A 7 -11.361 -9.666 1.692 1.00 6.49 N ATOM 86 CA THR A 7 -11.774 -8.845 2.811 1.00 6.18 C ATOM 87 C THR A 7 -11.358 -7.401 2.562 1.00 5.42 C ATOM 88 O THR A 7 -10.692 -7.118 1.558 1.00 5.59 O ATOM 89 CB THR A 7 -11.169 -9.353 4.142 1.00 6.94 C ATOM 90 OG1 THR A 7 -11.695 -8.603 5.243 1.00 7.11 O ATOM 91 CG2 THR A 7 -9.651 -9.252 4.136 1.00 7.53 C ATOM 0 H THR A 7 -10.626 -9.251 1.120 1.00 6.49 H new ATOM 0 HA THR A 7 -12.859 -8.905 2.898 1.00 6.18 H new ATOM 0 HB THR A 7 -11.443 -10.402 4.251 1.00 6.94 H new ATOM 0 HG1 THR A 7 -11.307 -8.934 6.080 1.00 7.11 H new ATOM 0 HG21 THR A 7 -9.258 -9.617 5.085 1.00 7.53 H new ATOM 0 HG22 THR A 7 -9.249 -9.855 3.321 1.00 7.53 H new ATOM 0 HG23 THR A 7 -9.356 -8.212 3.997 1.00 7.53 H new ATOM 99 N SER A 8 -11.757 -6.506 3.468 1.00 4.98 N ATOM 100 CA SER A 8 -11.450 -5.080 3.369 1.00 4.63 C ATOM 101 C SER A 8 -12.221 -4.429 2.217 1.00 3.83 C ATOM 102 O SER A 8 -12.234 -4.928 1.089 1.00 4.10 O ATOM 103 CB SER A 8 -9.943 -4.868 3.193 1.00 5.29 C ATOM 104 OG SER A 8 -9.212 -5.551 4.201 1.00 5.79 O ATOM 0 H SER A 8 -12.304 -6.752 4.293 1.00 4.98 H new ATOM 0 HA SER A 8 -11.764 -4.602 4.297 1.00 4.63 H new ATOM 0 HB2 SER A 8 -9.634 -5.224 2.210 1.00 5.29 H new ATOM 0 HB3 SER A 8 -9.715 -3.803 3.232 1.00 5.29 H new ATOM 0 HG SER A 8 -8.253 -5.402 4.067 1.00 5.79 H new ATOM 110 N GLN A 9 -12.880 -3.314 2.516 1.00 3.35 N ATOM 111 CA GLN A 9 -13.612 -2.563 1.506 1.00 3.09 C ATOM 112 C GLN A 9 -12.636 -1.939 0.517 1.00 2.31 C ATOM 113 O GLN A 9 -12.955 -1.744 -0.653 1.00 2.73 O ATOM 114 CB GLN A 9 -14.473 -1.477 2.154 1.00 3.84 C ATOM 115 CG GLN A 9 -15.554 -2.017 3.079 1.00 4.69 C ATOM 116 CD GLN A 9 -16.536 -2.927 2.370 1.00 5.61 C ATOM 117 OE1 GLN A 9 -17.544 -2.472 1.827 1.00 6.18 O ATOM 118 NE2 GLN A 9 -16.265 -4.222 2.389 1.00 6.12 N ATOM 0 H GLN A 9 -12.921 -2.911 3.452 1.00 3.35 H new ATOM 0 HA GLN A 9 -14.272 -3.249 0.974 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -13.828 -0.805 2.719 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -14.943 -0.884 1.370 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -15.085 -2.564 3.897 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -16.096 -1.182 3.523 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -15.420 -4.559 2.849 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -16.902 -4.883 1.943 1.00 6.12 H new ATOM 127 N LYS A 10 -11.448 -1.626 1.009 1.00 1.81 N ATOM 128 CA LYS A 10 -10.357 -1.168 0.166 1.00 1.63 C ATOM 129 C LYS A 10 -9.027 -1.635 0.745 1.00 1.14 C ATOM 130 O LYS A 10 -8.717 -1.382 1.910 1.00 1.76 O ATOM 131 CB LYS A 10 -10.382 0.359 0.002 1.00 2.46 C ATOM 132 CG LYS A 10 -10.621 1.126 1.295 1.00 3.20 C ATOM 133 CD LYS A 10 -10.483 2.630 1.094 1.00 4.16 C ATOM 134 CE LYS A 10 -11.445 3.161 0.041 1.00 4.95 C ATOM 135 NZ LYS A 10 -12.866 2.979 0.438 1.00 5.78 N ATOM 0 H LYS A 10 -11.214 -1.682 2.000 1.00 1.81 H new ATOM 0 HA LYS A 10 -10.480 -1.601 -0.827 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -9.434 0.682 -0.428 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -11.162 0.623 -0.712 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.618 0.900 1.673 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.910 0.794 2.052 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -10.666 3.139 2.040 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -9.460 2.863 0.799 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -11.249 4.220 -0.127 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -11.265 2.649 -0.905 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -13.483 3.444 -0.258 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -13.089 1.964 0.475 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -13.021 3.402 1.375 1.00 5.78 H new ATOM 149 N SER A 11 -8.262 -2.351 -0.060 1.00 0.75 N ATOM 150 CA SER A 11 -6.988 -2.887 0.386 1.00 0.74 C ATOM 151 C SER A 11 -5.972 -2.892 -0.749 1.00 0.56 C ATOM 152 O SER A 11 -6.219 -3.436 -1.828 1.00 0.73 O ATOM 153 CB SER A 11 -7.174 -4.300 0.946 1.00 1.28 C ATOM 154 OG SER A 11 -7.924 -5.109 0.056 1.00 1.89 O ATOM 0 H SER A 11 -8.501 -2.575 -1.026 1.00 0.75 H new ATOM 0 HA SER A 11 -6.605 -2.244 1.178 1.00 0.74 H new ATOM 0 HB2 SER A 11 -6.200 -4.755 1.122 1.00 1.28 H new ATOM 0 HB3 SER A 11 -7.681 -4.248 1.910 1.00 1.28 H new ATOM 0 HG SER A 11 -7.667 -4.905 -0.867 1.00 1.89 H new ATOM 160 N TYR A 12 -4.839 -2.263 -0.498 1.00 0.36 N ATOM 161 CA TYR A 12 -3.762 -2.193 -1.470 1.00 0.21 C ATOM 162 C TYR A 12 -2.586 -3.016 -0.973 1.00 0.17 C ATOM 163 O TYR A 12 -2.163 -2.860 0.169 1.00 0.22 O ATOM 164 CB TYR A 12 -3.349 -0.738 -1.678 1.00 0.26 C ATOM 165 CG TYR A 12 -4.524 0.175 -1.924 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.000 1.006 -0.921 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.141 0.221 -3.165 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.061 1.859 -1.150 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.204 1.066 -3.401 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.711 1.827 -2.359 1.00 0.43 C ATOM 171 OH TYR A 12 -7.714 2.734 -2.625 1.00 0.52 O ATOM 0 H TYR A 12 -4.639 -1.788 0.382 1.00 0.36 H new ATOM 0 HA TYR A 12 -4.099 -2.596 -2.425 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.803 -0.391 -0.801 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.664 -0.677 -2.524 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.534 0.986 0.053 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.783 -0.416 -3.960 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.378 2.548 -0.382 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.638 1.135 -4.388 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.069 2.575 -3.525 1.00 0.52 H new ATOM 181 N VAL A 13 -2.076 -3.900 -1.814 1.00 0.18 N ATOM 182 CA VAL A 13 -1.029 -4.821 -1.396 1.00 0.20 C ATOM 183 C VAL A 13 0.316 -4.464 -2.021 1.00 0.19 C ATOM 184 O VAL A 13 0.450 -4.429 -3.245 1.00 0.29 O ATOM 185 CB VAL A 13 -1.377 -6.278 -1.774 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.410 -7.252 -1.115 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.815 -6.610 -1.403 1.00 0.43 C ATOM 0 H VAL A 13 -2.367 -4.001 -2.786 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.957 -4.733 -0.312 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.278 -6.378 -2.855 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.674 -8.272 -1.395 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.606 -7.036 -1.446 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.469 -7.146 -0.032 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.033 -7.641 -1.680 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.951 -6.486 -0.329 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.492 -5.941 -1.934 1.00 0.43 H new ATOM 197 N CYS A 14 1.305 -4.188 -1.180 1.00 0.16 N ATOM 198 CA CYS A 14 2.679 -4.047 -1.645 1.00 0.22 C ATOM 199 C CYS A 14 3.220 -5.429 -1.995 1.00 0.23 C ATOM 200 O CYS A 14 3.283 -6.306 -1.135 1.00 0.21 O ATOM 201 CB CYS A 14 3.557 -3.383 -0.575 1.00 0.26 C ATOM 202 SG CYS A 14 5.337 -3.378 -0.940 1.00 0.59 S ATOM 0 H CYS A 14 1.182 -4.058 -0.176 1.00 0.16 H new ATOM 0 HA CYS A 14 2.697 -3.407 -2.527 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.225 -2.353 -0.442 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.397 -3.895 0.374 1.00 0.26 H new ATOM 207 N PRO A 15 3.628 -5.640 -3.255 1.00 0.33 N ATOM 208 CA PRO A 15 4.028 -6.965 -3.745 1.00 0.42 C ATOM 209 C PRO A 15 5.330 -7.442 -3.117 1.00 0.45 C ATOM 210 O PRO A 15 5.658 -8.629 -3.149 1.00 0.57 O ATOM 211 CB PRO A 15 4.204 -6.749 -5.249 1.00 0.53 C ATOM 212 CG PRO A 15 4.511 -5.298 -5.393 1.00 0.61 C ATOM 213 CD PRO A 15 3.750 -4.604 -4.297 1.00 0.41 C ATOM 0 HA PRO A 15 3.295 -7.732 -3.496 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.011 -7.365 -5.645 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.300 -7.018 -5.796 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.582 -5.114 -5.302 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.207 -4.930 -6.373 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.284 -3.727 -3.931 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.773 -4.263 -4.640 1.00 0.41 H new ATOM 221 N ASN A 16 6.065 -6.510 -2.538 1.00 0.42 N ATOM 222 CA ASN A 16 7.348 -6.818 -1.939 1.00 0.51 C ATOM 223 C ASN A 16 7.199 -7.196 -0.467 1.00 0.41 C ATOM 224 O ASN A 16 7.810 -8.160 -0.005 1.00 0.56 O ATOM 225 CB ASN A 16 8.287 -5.621 -2.090 1.00 0.66 C ATOM 226 CG ASN A 16 9.594 -5.796 -1.341 1.00 0.85 C ATOM 227 OD1 ASN A 16 9.706 -5.415 -0.175 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.587 -6.364 -2.001 1.00 1.05 N ATOM 0 H ASN A 16 5.792 -5.529 -2.471 1.00 0.42 H new ATOM 0 HA ASN A 16 7.772 -7.678 -2.458 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.499 -5.463 -3.148 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.784 -4.724 -1.728 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.489 -6.502 -1.546 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.452 -6.665 -2.966 1.00 1.05 H new ATOM 235 N CYS A 17 6.368 -6.460 0.262 1.00 0.26 N ATOM 236 CA CYS A 17 6.233 -6.681 1.700 1.00 0.29 C ATOM 237 C CYS A 17 5.015 -7.540 2.033 1.00 0.24 C ATOM 238 O CYS A 17 4.939 -8.132 3.107 1.00 0.36 O ATOM 239 CB CYS A 17 6.113 -5.346 2.440 1.00 0.45 C ATOM 240 SG CYS A 17 7.404 -4.145 2.046 1.00 0.78 S ATOM 0 H CYS A 17 5.783 -5.713 -0.112 1.00 0.26 H new ATOM 0 HA CYS A 17 7.130 -7.209 2.024 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.143 -4.905 2.210 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.130 -5.538 3.513 1.00 0.45 H new ATOM 245 N GLY A 18 4.067 -7.606 1.106 1.00 0.18 N ATOM 246 CA GLY A 18 2.804 -8.270 1.380 1.00 0.22 C ATOM 247 C GLY A 18 1.940 -7.434 2.303 1.00 0.20 C ATOM 248 O GLY A 18 0.969 -7.923 2.884 1.00 0.30 O ATOM 0 H GLY A 18 4.149 -7.212 0.169 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.274 -8.451 0.445 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.992 -9.243 1.834 1.00 0.22 H new ATOM 252 N LYS A 19 2.309 -6.165 2.421 1.00 0.14 N ATOM 253 CA LYS A 19 1.667 -5.238 3.342 1.00 0.16 C ATOM 254 C LYS A 19 0.382 -4.697 2.725 1.00 0.16 C ATOM 255 O LYS A 19 0.364 -4.330 1.548 1.00 0.21 O ATOM 256 CB LYS A 19 2.632 -4.084 3.647 1.00 0.22 C ATOM 257 CG LYS A 19 2.325 -3.322 4.927 1.00 0.31 C ATOM 258 CD LYS A 19 2.649 -4.154 6.157 1.00 0.47 C ATOM 259 CE LYS A 19 2.416 -3.376 7.443 1.00 0.68 C ATOM 260 NZ LYS A 19 3.411 -2.283 7.621 1.00 1.61 N ATOM 0 H LYS A 19 3.065 -5.749 1.878 1.00 0.14 H new ATOM 0 HA LYS A 19 1.417 -5.757 4.267 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.645 -4.482 3.711 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.617 -3.385 2.811 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.901 -2.397 4.949 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.272 -3.042 4.942 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.033 -5.053 6.160 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.688 -4.479 6.112 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.411 -2.954 7.434 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.469 -4.056 8.293 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 3.315 -1.877 8.574 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.371 -2.665 7.503 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.243 -1.542 6.911 1.00 1.61 H new ATOM 274 N ILE A 20 -0.689 -4.659 3.509 1.00 0.16 N ATOM 275 CA ILE A 20 -1.964 -4.156 3.015 1.00 0.19 C ATOM 276 C ILE A 20 -2.271 -2.779 3.595 1.00 0.15 C ATOM 277 O ILE A 20 -2.151 -2.553 4.803 1.00 0.17 O ATOM 278 CB ILE A 20 -3.133 -5.119 3.324 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.296 -5.319 4.832 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.909 -6.456 2.634 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.533 -6.098 5.211 1.00 1.77 C ATOM 0 H ILE A 20 -0.700 -4.968 4.481 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.867 -4.079 1.932 1.00 0.19 H new ATOM 0 HB ILE A 20 -4.051 -4.673 2.941 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.418 -5.838 5.218 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.329 -4.344 5.317 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.739 -7.125 2.859 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.848 -6.304 1.556 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -1.979 -6.898 2.991 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -4.581 -6.200 6.295 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.418 -5.570 4.856 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.494 -7.087 4.755 1.00 1.77 H new ATOM 293 N PHE A 21 -2.627 -1.855 2.721 1.00 0.15 N ATOM 294 CA PHE A 21 -2.975 -0.509 3.122 1.00 0.12 C ATOM 295 C PHE A 21 -4.415 -0.219 2.763 1.00 0.13 C ATOM 296 O PHE A 21 -4.939 -0.763 1.792 1.00 0.19 O ATOM 297 CB PHE A 21 -2.041 0.505 2.473 1.00 0.18 C ATOM 298 CG PHE A 21 -0.661 0.480 3.058 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.290 -0.402 2.575 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.312 1.340 4.082 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.563 -0.426 3.102 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.957 1.321 4.614 1.00 0.50 C ATOM 303 CZ PHE A 21 1.886 0.432 4.151 1.00 0.37 C ATOM 0 H PHE A 21 -2.682 -2.019 1.716 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.861 -0.425 4.203 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -1.981 0.304 1.403 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.461 1.504 2.587 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.031 -1.080 1.775 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.043 2.034 4.469 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.304 -1.104 2.705 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.220 2.012 5.401 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.869 0.395 4.597 1.00 0.37 H new ATOM 313 N ARG A 22 -5.051 0.622 3.552 1.00 0.13 N ATOM 314 CA ARG A 22 -6.443 0.952 3.335 1.00 0.17 C ATOM 315 C ARG A 22 -6.571 2.249 2.547 1.00 0.14 C ATOM 316 O ARG A 22 -7.496 2.419 1.761 1.00 0.24 O ATOM 317 CB ARG A 22 -7.165 1.075 4.670 1.00 0.27 C ATOM 318 CG ARG A 22 -8.670 1.010 4.539 1.00 0.39 C ATOM 319 CD ARG A 22 -9.347 1.053 5.898 1.00 0.57 C ATOM 320 NE ARG A 22 -8.954 -0.081 6.736 1.00 1.38 N ATOM 321 CZ ARG A 22 -9.204 -0.169 8.041 1.00 1.88 C ATOM 322 NH1 ARG A 22 -9.885 0.789 8.658 1.00 1.79 N ATOM 323 NH2 ARG A 22 -8.778 -1.225 8.728 1.00 2.85 N ATOM 0 H ARG A 22 -4.624 1.090 4.351 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.902 0.151 2.756 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.829 0.277 5.333 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.888 2.018 5.141 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.020 1.843 3.930 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -8.952 0.095 4.019 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.090 1.984 6.403 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.429 1.050 5.766 1.00 0.57 H new ATOM 0 HE ARG A 22 -8.457 -0.853 6.292 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.219 1.597 8.132 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -10.074 0.717 9.658 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -8.261 -1.966 8.255 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -8.969 -1.294 9.728 1.00 2.85 H new ATOM 337 N TRP A 23 -5.638 3.161 2.766 1.00 0.13 N ATOM 338 CA TRP A 23 -5.660 4.444 2.081 1.00 0.14 C ATOM 339 C TRP A 23 -4.571 4.504 1.016 1.00 0.12 C ATOM 340 O TRP A 23 -3.517 3.878 1.144 1.00 0.15 O ATOM 341 CB TRP A 23 -5.471 5.580 3.085 1.00 0.20 C ATOM 342 CG TRP A 23 -6.408 5.507 4.250 1.00 0.26 C ATOM 343 CD1 TRP A 23 -6.082 5.235 5.546 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.826 5.691 4.223 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.211 5.247 6.330 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.295 5.525 5.539 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.744 5.986 3.215 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.641 5.643 5.869 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -10.080 6.102 3.546 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.517 5.932 4.862 1.00 0.59 C ATOM 0 H TRP A 23 -4.858 3.038 3.411 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.628 4.557 1.594 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.445 5.563 3.452 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.611 6.533 2.575 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -5.082 5.039 5.904 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.238 5.077 7.335 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.416 6.121 2.195 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.981 5.511 6.885 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.800 6.328 2.773 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.569 6.031 5.087 1.00 0.59 H new ATOM 361 N ARG A 24 -4.844 5.263 -0.036 1.00 0.16 N ATOM 362 CA ARG A 24 -3.925 5.411 -1.156 1.00 0.20 C ATOM 363 C ARG A 24 -2.701 6.237 -0.779 1.00 0.16 C ATOM 364 O ARG A 24 -1.597 5.955 -1.236 1.00 0.18 O ATOM 365 CB ARG A 24 -4.640 6.070 -2.338 1.00 0.33 C ATOM 366 CG ARG A 24 -5.407 5.096 -3.217 1.00 0.99 C ATOM 367 CD ARG A 24 -4.466 4.297 -4.106 1.00 1.17 C ATOM 368 NE ARG A 24 -3.665 5.166 -4.969 1.00 1.84 N ATOM 369 CZ ARG A 24 -3.021 4.755 -6.061 1.00 2.36 C ATOM 370 NH1 ARG A 24 -3.077 3.482 -6.436 1.00 2.35 N ATOM 371 NH2 ARG A 24 -2.320 5.622 -6.777 1.00 3.34 N ATOM 0 H ARG A 24 -5.709 5.794 -0.137 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.587 4.413 -1.436 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.331 6.822 -1.958 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.904 6.593 -2.949 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.985 4.416 -2.592 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.118 5.643 -3.835 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.805 3.692 -3.485 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -5.045 3.608 -4.721 1.00 1.17 H new ATOM 0 HE ARG A 24 -3.595 6.152 -4.718 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.615 2.812 -5.887 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -2.582 3.175 -7.273 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -2.275 6.600 -6.492 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -1.826 5.311 -7.613 1.00 3.34 H new ATOM 385 N VAL A 25 -2.901 7.248 0.057 1.00 0.17 N ATOM 386 CA VAL A 25 -1.829 8.180 0.393 1.00 0.20 C ATOM 387 C VAL A 25 -0.673 7.483 1.111 1.00 0.17 C ATOM 388 O VAL A 25 0.487 7.639 0.731 1.00 0.20 O ATOM 389 CB VAL A 25 -2.345 9.370 1.240 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.277 10.240 0.413 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.054 8.891 2.499 1.00 0.47 C ATOM 0 H VAL A 25 -3.792 7.444 0.514 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.454 8.572 -0.552 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.481 9.961 1.545 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.632 11.072 1.020 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.741 10.626 -0.454 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.128 9.646 0.078 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.403 9.752 3.070 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.905 8.269 2.223 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.362 8.309 3.107 1.00 0.47 H new ATOM 401 N ASN A 26 -0.988 6.693 2.128 1.00 0.13 N ATOM 402 CA ASN A 26 0.037 5.968 2.865 1.00 0.14 C ATOM 403 C ASN A 26 0.586 4.812 2.041 1.00 0.11 C ATOM 404 O ASN A 26 1.756 4.458 2.168 1.00 0.14 O ATOM 405 CB ASN A 26 -0.493 5.453 4.207 1.00 0.18 C ATOM 406 CG ASN A 26 -1.922 4.970 4.132 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.842 5.678 4.528 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.125 3.788 3.585 1.00 0.24 N ATOM 0 H ASN A 26 -1.940 6.538 2.460 1.00 0.13 H new ATOM 0 HA ASN A 26 0.846 6.670 3.067 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.142 4.638 4.553 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.423 6.249 4.948 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.075 3.432 3.478 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.332 3.230 3.268 1.00 0.24 H new ATOM 415 N PHE A 27 -0.259 4.222 1.199 1.00 0.11 N ATOM 416 CA PHE A 27 0.180 3.151 0.312 1.00 0.10 C ATOM 417 C PHE A 27 1.265 3.650 -0.633 1.00 0.10 C ATOM 418 O PHE A 27 2.333 3.049 -0.737 1.00 0.12 O ATOM 419 CB PHE A 27 -0.991 2.599 -0.500 1.00 0.12 C ATOM 420 CG PHE A 27 -0.601 1.434 -1.360 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.176 0.242 -0.796 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.673 1.531 -2.737 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.171 -0.829 -1.595 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.326 0.467 -3.540 1.00 0.60 C ATOM 425 CZ PHE A 27 0.143 -0.728 -2.930 1.00 0.20 C ATOM 0 H PHE A 27 -1.246 4.466 1.113 1.00 0.11 H new ATOM 0 HA PHE A 27 0.585 2.351 0.932 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.787 2.293 0.179 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.396 3.391 -1.130 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.116 0.150 0.278 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -1.006 2.453 -3.189 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.469 -1.761 -1.137 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.409 0.540 -4.614 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.476 -1.553 -3.542 1.00 0.20 H new ATOM 435 N ILE A 28 1.003 4.766 -1.299 1.00 0.10 N ATOM 436 CA ILE A 28 1.970 5.334 -2.225 1.00 0.13 C ATOM 437 C ILE A 28 3.212 5.789 -1.469 1.00 0.15 C ATOM 438 O ILE A 28 4.325 5.684 -1.968 1.00 0.20 O ATOM 439 CB ILE A 28 1.377 6.514 -3.029 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.128 6.063 -3.794 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.408 7.081 -3.995 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.372 4.908 -4.744 1.00 0.22 C ATOM 0 H ILE A 28 0.134 5.293 -1.216 1.00 0.10 H new ATOM 0 HA ILE A 28 2.241 4.554 -2.937 1.00 0.13 H new ATOM 0 HB ILE A 28 1.096 7.298 -2.326 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.640 5.774 -3.077 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.265 6.908 -4.359 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.969 7.910 -4.550 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.274 7.436 -3.436 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.720 6.303 -4.692 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.559 4.648 -5.247 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.116 5.198 -5.486 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.735 4.046 -4.184 1.00 0.22 H new ATOM 454 N ARG A 29 3.007 6.265 -0.249 1.00 0.14 N ATOM 455 CA ARG A 29 4.107 6.651 0.626 1.00 0.18 C ATOM 456 C ARG A 29 5.017 5.449 0.893 1.00 0.15 C ATOM 457 O ARG A 29 6.242 5.549 0.818 1.00 0.19 O ATOM 458 CB ARG A 29 3.537 7.192 1.939 1.00 0.23 C ATOM 459 CG ARG A 29 4.565 7.828 2.858 1.00 0.35 C ATOM 460 CD ARG A 29 3.898 8.440 4.077 1.00 1.04 C ATOM 461 NE ARG A 29 4.851 9.110 4.958 1.00 1.81 N ATOM 462 CZ ARG A 29 4.522 10.066 5.825 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.268 10.503 5.896 1.00 2.92 N ATOM 464 NH2 ARG A 29 5.446 10.594 6.616 1.00 3.61 N ATOM 0 H ARG A 29 2.082 6.394 0.160 1.00 0.14 H new ATOM 0 HA ARG A 29 4.701 7.427 0.144 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.768 7.930 1.710 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.048 6.376 2.471 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.290 7.078 3.174 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.117 8.596 2.316 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.142 9.156 3.753 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.380 7.659 4.634 1.00 1.04 H new ATOM 0 HE ARG A 29 5.830 8.828 4.906 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.554 10.106 5.285 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.020 11.235 6.561 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.411 10.268 6.561 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.192 11.326 7.279 1.00 3.61 H new ATOM 478 N HIS A 30 4.398 4.312 1.180 1.00 0.13 N ATOM 479 CA HIS A 30 5.113 3.064 1.442 1.00 0.15 C ATOM 480 C HIS A 30 5.863 2.584 0.195 1.00 0.19 C ATOM 481 O HIS A 30 6.984 2.082 0.287 1.00 0.29 O ATOM 482 CB HIS A 30 4.103 2.010 1.920 1.00 0.21 C ATOM 483 CG HIS A 30 4.643 0.619 2.102 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.549 0.254 3.072 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.326 -0.521 1.440 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.750 -1.071 2.965 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.034 -1.588 1.984 1.00 0.43 N ATOM 0 H HIS A 30 3.383 4.226 1.239 1.00 0.13 H new ATOM 0 HA HIS A 30 5.861 3.230 2.218 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.682 2.342 2.869 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.283 1.970 1.204 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.631 -0.590 0.617 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.413 -1.640 3.601 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.006 -2.564 1.687 1.00 0.43 H new ATOM 495 N LEU A 31 5.245 2.749 -0.966 1.00 0.18 N ATOM 496 CA LEU A 31 5.856 2.329 -2.226 1.00 0.27 C ATOM 497 C LEU A 31 6.927 3.318 -2.683 1.00 0.33 C ATOM 498 O LEU A 31 7.915 2.934 -3.307 1.00 0.43 O ATOM 499 CB LEU A 31 4.786 2.163 -3.314 1.00 0.31 C ATOM 500 CG LEU A 31 4.068 0.802 -3.350 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.035 -0.303 -3.736 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.416 0.482 -2.014 1.00 0.28 C ATOM 0 H LEU A 31 4.321 3.170 -1.065 1.00 0.18 H new ATOM 0 HA LEU A 31 6.338 1.366 -2.056 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.037 2.944 -3.181 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.253 2.331 -4.284 1.00 0.31 H new ATOM 0 HG LEU A 31 3.283 0.865 -4.104 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.508 -1.257 -3.756 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.448 -0.096 -4.723 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.844 -0.350 -3.007 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.918 -0.486 -2.075 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.178 0.450 -1.236 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.684 1.252 -1.773 1.00 0.28 H new ATOM 514 N ARG A 32 6.733 4.588 -2.364 1.00 0.35 N ATOM 515 CA ARG A 32 7.686 5.630 -2.733 1.00 0.51 C ATOM 516 C ARG A 32 8.950 5.529 -1.886 1.00 0.67 C ATOM 517 O ARG A 32 10.031 5.938 -2.308 1.00 0.85 O ATOM 518 CB ARG A 32 7.042 7.008 -2.558 1.00 0.64 C ATOM 519 CG ARG A 32 7.919 8.166 -3.002 1.00 1.23 C ATOM 520 CD ARG A 32 7.200 9.495 -2.836 1.00 1.57 C ATOM 521 NE ARG A 32 5.986 9.562 -3.649 1.00 2.21 N ATOM 522 CZ ARG A 32 4.797 9.966 -3.198 1.00 3.03 C ATOM 523 NH1 ARG A 32 4.633 10.291 -1.920 1.00 3.30 N ATOM 524 NH2 ARG A 32 3.764 10.024 -4.027 1.00 4.00 N ATOM 0 H ARG A 32 5.921 4.926 -1.848 1.00 0.35 H new ATOM 0 HA ARG A 32 7.963 5.494 -3.778 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.110 7.035 -3.123 1.00 0.64 H new ATOM 0 HB3 ARG A 32 6.783 7.145 -1.508 1.00 0.64 H new ATOM 0 HG2 ARG A 32 8.840 8.172 -2.419 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.203 8.031 -4.046 1.00 1.23 H new ATOM 0 HD2 ARG A 32 6.943 9.640 -1.787 1.00 1.57 H new ATOM 0 HD3 ARG A 32 7.870 10.308 -3.116 1.00 1.57 H new ATOM 0 HE ARG A 32 6.053 9.281 -4.627 1.00 2.21 H new ATOM 0 HH11 ARG A 32 5.420 10.233 -1.274 1.00 3.30 H new ATOM 0 HH12 ARG A 32 3.720 10.599 -1.585 1.00 3.30 H new ATOM 0 HH21 ARG A 32 3.880 9.760 -5.005 1.00 4.00 H new ATOM 0 HH22 ARG A 32 2.853 10.332 -3.686 1.00 4.00 H new ATOM 538 N SER A 33 8.811 4.956 -0.699 1.00 0.72 N ATOM 539 CA SER A 33 9.929 4.833 0.225 1.00 0.97 C ATOM 540 C SER A 33 10.758 3.585 -0.071 1.00 1.08 C ATOM 541 O SER A 33 11.630 3.209 0.712 1.00 1.61 O ATOM 542 CB SER A 33 9.416 4.801 1.664 1.00 1.08 C ATOM 543 OG SER A 33 8.585 5.923 1.926 1.00 1.67 O ATOM 0 H SER A 33 7.933 4.568 -0.353 1.00 0.72 H new ATOM 0 HA SER A 33 10.575 5.701 0.095 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.858 3.881 1.836 1.00 1.08 H new ATOM 0 HB3 SER A 33 10.258 4.797 2.356 1.00 1.08 H new ATOM 0 HG SER A 33 7.648 5.679 1.773 1.00 1.67 H new ATOM 549 N ARG A 34 10.485 2.940 -1.201 1.00 1.04 N ATOM 550 CA ARG A 34 11.267 1.783 -1.610 1.00 1.27 C ATOM 551 C ARG A 34 12.625 2.226 -2.124 1.00 1.81 C ATOM 552 O ARG A 34 13.653 1.942 -1.504 1.00 2.50 O ATOM 553 CB ARG A 34 10.558 0.979 -2.704 1.00 1.17 C ATOM 554 CG ARG A 34 9.273 0.305 -2.260 1.00 1.32 C ATOM 555 CD ARG A 34 8.893 -0.816 -3.215 1.00 1.95 C ATOM 556 NE ARG A 34 9.910 -1.869 -3.237 1.00 2.60 N ATOM 557 CZ ARG A 34 9.910 -2.906 -4.074 1.00 3.38 C ATOM 558 NH1 ARG A 34 8.953 -3.044 -4.985 1.00 3.63 N ATOM 559 NH2 ARG A 34 10.879 -3.809 -3.994 1.00 4.29 N ATOM 0 H ARG A 34 9.735 3.197 -1.843 1.00 1.04 H new ATOM 0 HA ARG A 34 11.387 1.145 -0.734 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.335 1.644 -3.538 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.242 0.217 -3.078 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.396 -0.095 -1.253 1.00 1.32 H new ATOM 0 HG3 ARG A 34 8.469 1.039 -2.215 1.00 1.32 H new ATOM 0 HD2 ARG A 34 7.934 -1.241 -2.917 1.00 1.95 H new ATOM 0 HD3 ARG A 34 8.764 -0.412 -4.219 1.00 1.95 H new ATOM 0 HE ARG A 34 10.673 -1.804 -2.563 1.00 2.60 H new ATOM 0 HH11 ARG A 34 8.207 -2.352 -5.050 1.00 3.63 H new ATOM 0 HH12 ARG A 34 8.964 -3.842 -5.620 1.00 3.63 H new ATOM 0 HH21 ARG A 34 11.616 -3.706 -3.296 1.00 4.29 H new ATOM 0 HH22 ARG A 34 10.887 -4.606 -4.630 1.00 4.29 H new ATOM 573 N ARG A 35 12.619 2.939 -3.249 1.00 2.21 N ATOM 574 CA ARG A 35 13.853 3.348 -3.913 1.00 2.88 C ATOM 575 C ARG A 35 14.694 2.116 -4.228 1.00 3.25 C ATOM 576 O ARG A 35 15.906 2.082 -4.000 1.00 3.87 O ATOM 577 CB ARG A 35 14.632 4.347 -3.049 1.00 3.70 C ATOM 578 CG ARG A 35 13.837 5.599 -2.715 1.00 4.47 C ATOM 579 CD ARG A 35 14.615 6.535 -1.806 1.00 5.37 C ATOM 580 NE ARG A 35 13.821 7.699 -1.409 1.00 6.07 N ATOM 581 CZ ARG A 35 14.171 8.546 -0.441 1.00 7.01 C ATOM 582 NH1 ARG A 35 15.316 8.381 0.213 1.00 7.39 N ATOM 583 NH2 ARG A 35 13.376 9.561 -0.125 1.00 7.82 N ATOM 0 H ARG A 35 11.768 3.246 -3.721 1.00 2.21 H new ATOM 0 HA ARG A 35 13.606 3.851 -4.848 1.00 2.88 H new ATOM 0 HB2 ARG A 35 14.933 3.858 -2.123 1.00 3.70 H new ATOM 0 HB3 ARG A 35 15.546 4.633 -3.570 1.00 3.70 H new ATOM 0 HG2 ARG A 35 13.576 6.120 -3.636 1.00 4.47 H new ATOM 0 HG3 ARG A 35 12.901 5.317 -2.232 1.00 4.47 H new ATOM 0 HD2 ARG A 35 14.934 5.993 -0.916 1.00 5.37 H new ATOM 0 HD3 ARG A 35 15.518 6.869 -2.317 1.00 5.37 H new ATOM 0 HE ARG A 35 12.946 7.873 -1.904 1.00 6.07 H new ATOM 0 HH11 ARG A 35 15.932 7.603 -0.025 1.00 7.39 H new ATOM 0 HH12 ARG A 35 15.579 9.032 0.953 1.00 7.39 H new ATOM 0 HH21 ARG A 35 12.496 9.694 -0.623 1.00 7.82 H new ATOM 0 HH22 ARG A 35 13.645 10.208 0.616 1.00 7.82 H new ATOM 597 N GLU A 36 14.017 1.095 -4.745 1.00 3.49 N ATOM 598 CA GLU A 36 14.647 -0.174 -5.064 1.00 4.47 C ATOM 599 C GLU A 36 14.540 -0.449 -6.558 1.00 5.10 C ATOM 600 O GLU A 36 14.478 -1.603 -6.992 1.00 5.78 O ATOM 601 CB GLU A 36 13.989 -1.306 -4.271 1.00 5.02 C ATOM 602 CG GLU A 36 14.055 -1.109 -2.766 1.00 4.91 C ATOM 603 CD GLU A 36 13.403 -2.237 -1.998 1.00 5.70 C ATOM 604 OE1 GLU A 36 12.165 -2.222 -1.850 1.00 6.08 O ATOM 605 OE2 GLU A 36 14.124 -3.147 -1.541 1.00 6.23 O ATOM 0 H GLU A 36 13.019 1.128 -4.953 1.00 3.49 H new ATOM 0 HA GLU A 36 15.701 -0.122 -4.789 1.00 4.47 H new ATOM 0 HB2 GLU A 36 12.945 -1.391 -4.573 1.00 5.02 H new ATOM 0 HB3 GLU A 36 14.473 -2.248 -4.528 1.00 5.02 H new ATOM 0 HG2 GLU A 36 15.098 -1.023 -2.461 1.00 4.91 H new ATOM 0 HG3 GLU A 36 13.568 -0.169 -2.505 1.00 4.91 H new ATOM 612 N GLN A 37 14.514 0.624 -7.343 1.00 5.24 N ATOM 613 CA GLN A 37 14.438 0.513 -8.794 1.00 6.13 C ATOM 614 C GLN A 37 15.734 -0.064 -9.346 1.00 6.51 C ATOM 615 O GLN A 37 15.760 -0.649 -10.427 1.00 6.82 O ATOM 616 CB GLN A 37 14.148 1.878 -9.418 1.00 6.67 C ATOM 617 CG GLN A 37 12.738 2.384 -9.146 1.00 6.99 C ATOM 618 CD GLN A 37 12.537 3.823 -9.576 1.00 7.67 C ATOM 619 OE1 GLN A 37 13.465 4.633 -9.529 1.00 8.07 O ATOM 620 NE2 GLN A 37 11.328 4.152 -10.002 1.00 8.10 N ATOM 0 H GLN A 37 14.545 1.583 -6.996 1.00 5.24 H new ATOM 0 HA GLN A 37 13.622 -0.162 -9.051 1.00 6.13 H new ATOM 0 HB2 GLN A 37 14.866 2.603 -9.035 1.00 6.67 H new ATOM 0 HB3 GLN A 37 14.302 1.816 -10.495 1.00 6.67 H new ATOM 0 HG2 GLN A 37 12.022 1.750 -9.669 1.00 6.99 H new ATOM 0 HG3 GLN A 37 12.524 2.295 -8.081 1.00 6.99 H new ATOM 0 HE21 GLN A 37 10.587 3.451 -10.025 1.00 8.10 H new ATOM 0 HE22 GLN A 37 11.137 5.106 -10.307 1.00 8.10 H new ATOM 629 N LYS A 38 16.806 0.108 -8.588 1.00 6.85 N ATOM 630 CA LYS A 38 18.086 -0.501 -8.914 1.00 7.56 C ATOM 631 C LYS A 38 18.717 -1.147 -7.667 1.00 8.08 C ATOM 632 O LYS A 38 19.180 -2.289 -7.737 1.00 8.39 O ATOM 633 CB LYS A 38 19.037 0.517 -9.564 1.00 8.06 C ATOM 634 CG LYS A 38 20.331 -0.099 -10.080 1.00 8.44 C ATOM 635 CD LYS A 38 21.118 0.871 -10.954 1.00 9.02 C ATOM 636 CE LYS A 38 21.553 2.113 -10.189 1.00 9.65 C ATOM 637 NZ LYS A 38 22.485 1.789 -9.076 1.00 10.19 N ATOM 0 H LYS A 38 16.814 0.669 -7.736 1.00 6.85 H new ATOM 0 HA LYS A 38 17.909 -1.291 -9.644 1.00 7.56 H new ATOM 0 HB2 LYS A 38 18.522 1.006 -10.391 1.00 8.06 H new ATOM 0 HB3 LYS A 38 19.278 1.292 -8.836 1.00 8.06 H new ATOM 0 HG2 LYS A 38 20.947 -0.408 -9.236 1.00 8.44 H new ATOM 0 HG3 LYS A 38 20.101 -0.998 -10.652 1.00 8.44 H new ATOM 0 HD2 LYS A 38 21.998 0.366 -11.353 1.00 9.02 H new ATOM 0 HD3 LYS A 38 20.506 1.167 -11.806 1.00 9.02 H new ATOM 0 HE2 LYS A 38 22.036 2.809 -10.874 1.00 9.65 H new ATOM 0 HE3 LYS A 38 20.674 2.618 -9.789 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 22.873 2.669 -8.681 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 21.972 1.273 -8.333 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 23.262 1.198 -9.435 1.00 10.19 H new ATOM 651 N PRO A 39 18.747 -0.453 -6.501 1.00 8.48 N ATOM 652 CA PRO A 39 19.240 -1.040 -5.255 1.00 9.26 C ATOM 653 C PRO A 39 18.168 -1.879 -4.559 1.00 9.99 C ATOM 654 O PRO A 39 17.450 -1.393 -3.684 1.00 10.40 O ATOM 655 CB PRO A 39 19.612 0.178 -4.387 1.00 9.76 C ATOM 656 CG PRO A 39 19.306 1.388 -5.214 1.00 9.30 C ATOM 657 CD PRO A 39 18.350 0.943 -6.281 1.00 8.53 C ATOM 0 HA PRO A 39 20.077 -1.715 -5.430 1.00 9.26 H new ATOM 0 HB2 PRO A 39 19.039 0.185 -3.460 1.00 9.76 H new ATOM 0 HB3 PRO A 39 20.666 0.152 -4.110 1.00 9.76 H new ATOM 0 HG2 PRO A 39 18.866 2.175 -4.602 1.00 9.30 H new ATOM 0 HG3 PRO A 39 20.215 1.798 -5.654 1.00 9.30 H new ATOM 0 HD2 PRO A 39 17.313 1.023 -5.956 1.00 8.53 H new ATOM 0 HD3 PRO A 39 18.447 1.540 -7.188 1.00 8.53 H new ATOM 665 N HIS A 40 18.074 -3.143 -4.947 1.00 10.38 N ATOM 666 CA HIS A 40 17.078 -4.056 -4.385 1.00 11.26 C ATOM 667 C HIS A 40 17.668 -4.858 -3.226 1.00 12.05 C ATOM 668 O HIS A 40 17.474 -6.071 -3.121 1.00 12.77 O ATOM 669 CB HIS A 40 16.528 -4.997 -5.473 1.00 11.61 C ATOM 670 CG HIS A 40 17.581 -5.733 -6.253 1.00 11.82 C ATOM 671 ND1 HIS A 40 18.067 -5.288 -7.464 1.00 12.20 N ATOM 672 CD2 HIS A 40 18.235 -6.891 -5.995 1.00 11.94 C ATOM 673 CE1 HIS A 40 18.970 -6.138 -7.913 1.00 12.51 C ATOM 674 NE2 HIS A 40 19.092 -7.120 -7.041 1.00 12.36 N ATOM 0 H HIS A 40 18.677 -3.565 -5.653 1.00 10.38 H new ATOM 0 HA HIS A 40 16.252 -3.460 -3.998 1.00 11.26 H new ATOM 0 HB2 HIS A 40 15.866 -5.725 -5.005 1.00 11.61 H new ATOM 0 HB3 HIS A 40 15.921 -4.414 -6.166 1.00 11.61 H new ATOM 0 HD2 HIS A 40 18.105 -7.518 -5.126 1.00 11.94 H new ATOM 0 HE1 HIS A 40 19.518 -6.045 -8.839 1.00 12.51 H new ATOM 0 HE2 HIS A 40 19.720 -7.918 -7.130 1.00 12.36 H new ATOM 683 N LYS A 41 18.385 -4.164 -2.355 1.00 12.07 N ATOM 684 CA LYS A 41 19.046 -4.793 -1.221 1.00 12.96 C ATOM 685 C LYS A 41 18.052 -5.085 -0.096 1.00 13.36 C ATOM 686 O LYS A 41 17.674 -4.146 0.633 1.00 13.65 O ATOM 687 CB LYS A 41 20.193 -3.904 -0.721 1.00 13.23 C ATOM 688 CG LYS A 41 19.802 -2.447 -0.506 1.00 13.79 C ATOM 689 CD LYS A 41 20.958 -1.638 0.056 1.00 14.17 C ATOM 690 CE LYS A 41 20.548 -0.202 0.342 1.00 14.54 C ATOM 691 NZ LYS A 41 21.656 0.575 0.958 1.00 14.94 N ATOM 692 OXT LYS A 41 17.653 -6.258 0.059 1.00 13.53 O ATOM 0 H LYS A 41 18.525 -3.155 -2.413 1.00 12.07 H new ATOM 0 HA LYS A 41 19.461 -5.746 -1.549 1.00 12.96 H new ATOM 0 HB2 LYS A 41 20.571 -4.310 0.217 1.00 13.23 H new ATOM 0 HB3 LYS A 41 21.012 -3.947 -1.439 1.00 13.23 H new ATOM 0 HG2 LYS A 41 19.478 -2.013 -1.452 1.00 13.79 H new ATOM 0 HG3 LYS A 41 18.954 -2.394 0.176 1.00 13.79 H new ATOM 0 HD2 LYS A 41 21.317 -2.104 0.973 1.00 14.17 H new ATOM 0 HD3 LYS A 41 21.787 -1.646 -0.652 1.00 14.17 H new ATOM 0 HE2 LYS A 41 20.238 0.279 -0.586 1.00 14.54 H new ATOM 0 HE3 LYS A 41 19.685 -0.196 1.008 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 21.339 1.549 1.138 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 21.935 0.130 1.856 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 22.470 0.590 0.311 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.471 -2.409 0.833 1.00 0.60 ZN