USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 522 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: B 5 ASN : amide:sc= 0.247 X(o=0.25,f=0) USER MOD Set 1.2: B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 30 GLN : amide:sc=-7.28e-05 X(o=0.029,f=-0.35) USER MOD Set 2.2: B 1 CYS N :NH3+ 150:sc= 0.0294 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0515 X(o=-0.052,f=0) USER MOD Single : A 8 GLN : amide:sc= -1 K(o=-1,f=-4.7!) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= -0.685 (180deg=-0.716) USER MOD Single : A 15 HIS : no HE2:sc= -0.065 K(o=-0.065,f=-1.3) USER MOD Single : A 21 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.54) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 77:sc= 0.173 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -7.27! C(o=-7.3!,f=-17!) USER MOD Single : B 1 CYS SG : rot 180:sc= 0 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0518 X(o=-0.052,f=-0.35) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 167:sc= -0.0506 (180deg=-0.343) USER MOD Single : B 25 THR OG1 : rot 80:sc= -0.0379 USER MOD Single : B 29 GLN : amide:sc= -0.0578 X(o=-0.058,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -7.03! C(o=-7!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.593 27.332 -4.929 1.00 4.71 N ATOM 2 CA CYS A 1 11.285 26.628 -4.874 1.00 4.20 C ATOM 3 C CYS A 1 11.377 25.359 -4.033 1.00 3.72 C ATOM 4 O CYS A 1 12.301 24.562 -4.193 1.00 4.32 O ATOM 5 CB CYS A 1 10.855 26.286 -6.301 1.00 4.04 C ATOM 6 SG CYS A 1 9.077 26.441 -6.594 1.00 4.94 S ATOM 0 H1 CYS A 1 12.501 28.191 -5.508 1.00 4.71 H new ATOM 0 H2 CYS A 1 12.888 27.593 -3.966 1.00 4.71 H new ATOM 0 H3 CYS A 1 13.307 26.705 -5.352 1.00 4.71 H new ATOM 0 HA CYS A 1 10.547 27.279 -4.405 1.00 4.20 H new ATOM 0 HB2 CYS A 1 11.385 26.939 -6.995 1.00 4.04 H new ATOM 0 HB3 CYS A 1 11.162 25.265 -6.527 1.00 4.04 H new ATOM 0 HG CYS A 1 8.812 26.133 -7.829 1.00 4.94 H new ATOM 12 N GLY A 2 10.412 25.178 -3.137 1.00 3.04 N ATOM 13 CA GLY A 2 10.404 24.003 -2.285 1.00 2.89 C ATOM 14 C GLY A 2 9.215 23.977 -1.344 1.00 2.25 C ATOM 15 O GLY A 2 8.094 24.291 -1.741 1.00 2.72 O ATOM 0 H GLY A 2 9.636 25.823 -2.986 1.00 3.04 H new ATOM 0 HA2 GLY A 2 10.391 23.108 -2.906 1.00 2.89 H new ATOM 0 HA3 GLY A 2 11.325 23.974 -1.703 1.00 2.89 H new ATOM 19 N GLY A 3 9.462 23.601 -0.093 1.00 1.84 N ATOM 20 CA GLY A 3 8.394 23.540 0.887 1.00 1.56 C ATOM 21 C GLY A 3 7.924 22.123 1.145 1.00 1.41 C ATOM 22 O GLY A 3 8.589 21.162 0.759 1.00 1.64 O ATOM 0 H GLY A 3 10.382 23.338 0.259 1.00 1.84 H new ATOM 0 HA2 GLY A 3 8.738 23.981 1.822 1.00 1.56 H new ATOM 0 HA3 GLY A 3 7.553 24.141 0.541 1.00 1.56 H new ATOM 26 N ASP A 4 6.776 21.991 1.801 1.00 1.16 N ATOM 27 CA ASP A 4 6.218 20.680 2.110 1.00 1.32 C ATOM 28 C ASP A 4 5.230 20.230 1.038 1.00 1.31 C ATOM 29 O ASP A 4 4.468 19.285 1.241 1.00 1.72 O ATOM 30 CB ASP A 4 5.517 20.710 3.463 1.00 1.55 C ATOM 31 CG ASP A 4 6.449 21.099 4.592 1.00 2.07 C ATOM 32 OD1 ASP A 4 7.282 20.258 4.991 1.00 2.71 O ATOM 33 OD2 ASP A 4 6.347 22.245 5.080 1.00 2.50 O ATOM 0 H ASP A 4 6.214 22.776 2.129 1.00 1.16 H new ATOM 0 HA ASP A 4 7.044 19.969 2.141 1.00 1.32 H new ATOM 0 HB2 ASP A 4 4.687 21.415 3.423 1.00 1.55 H new ATOM 0 HB3 ASP A 4 5.091 19.728 3.670 1.00 1.55 H new ATOM 38 N ASN A 5 5.251 20.905 -0.106 1.00 1.09 N ATOM 39 CA ASN A 5 4.359 20.566 -1.211 1.00 1.25 C ATOM 40 C ASN A 5 4.497 19.090 -1.558 1.00 1.13 C ATOM 41 O ASN A 5 3.562 18.460 -2.051 1.00 1.48 O ATOM 42 CB ASN A 5 4.673 21.429 -2.435 1.00 1.53 C ATOM 43 CG ASN A 5 3.613 22.485 -2.684 1.00 2.03 C ATOM 44 OD1 ASN A 5 3.886 23.684 -2.620 1.00 2.64 O ATOM 45 ND2 ASN A 5 2.393 22.043 -2.969 1.00 2.27 N ATOM 0 H ASN A 5 5.875 21.690 -0.293 1.00 1.09 H new ATOM 0 HA ASN A 5 3.332 20.762 -0.904 1.00 1.25 H new ATOM 0 HB2 ASN A 5 5.639 21.914 -2.296 1.00 1.53 H new ATOM 0 HB3 ASN A 5 4.760 20.790 -3.314 1.00 1.53 H new ATOM 0 HD21 ASN A 5 1.638 22.706 -3.145 1.00 2.27 H new ATOM 0 HD22 ASN A 5 2.211 21.040 -3.012 1.00 2.27 H new ATOM 52 N ILE A 6 5.676 18.546 -1.280 1.00 0.80 N ATOM 53 CA ILE A 6 5.958 17.146 -1.538 1.00 0.71 C ATOM 54 C ILE A 6 5.404 16.279 -0.416 1.00 0.63 C ATOM 55 O ILE A 6 4.780 15.245 -0.659 1.00 0.60 O ATOM 56 CB ILE A 6 7.472 16.903 -1.661 1.00 0.75 C ATOM 57 CG1 ILE A 6 8.114 17.952 -2.571 1.00 1.10 C ATOM 58 CG2 ILE A 6 7.741 15.505 -2.186 1.00 1.03 C ATOM 59 CD1 ILE A 6 9.626 17.934 -2.544 1.00 1.80 C ATOM 0 H ILE A 6 6.456 19.062 -0.872 1.00 0.80 H new ATOM 0 HA ILE A 6 5.478 16.879 -2.479 1.00 0.71 H new ATOM 0 HB ILE A 6 7.918 16.992 -0.670 1.00 0.75 H new ATOM 0 HG12 ILE A 6 7.775 17.789 -3.594 1.00 1.10 H new ATOM 0 HG13 ILE A 6 7.765 18.941 -2.273 1.00 1.10 H new ATOM 0 HG21 ILE A 6 8.816 15.348 -2.268 1.00 1.03 H new ATOM 0 HG22 ILE A 6 7.318 14.771 -1.500 1.00 1.03 H new ATOM 0 HG23 ILE A 6 7.282 15.391 -3.168 1.00 1.03 H new ATOM 0 HD11 ILE A 6 10.011 18.704 -3.213 1.00 1.80 H new ATOM 0 HD12 ILE A 6 9.974 18.127 -1.529 1.00 1.80 H new ATOM 0 HD13 ILE A 6 9.984 16.958 -2.871 1.00 1.80 H new ATOM 71 N GLU A 7 5.635 16.719 0.816 1.00 0.66 N ATOM 72 CA GLU A 7 5.160 16.002 1.995 1.00 0.63 C ATOM 73 C GLU A 7 3.649 15.805 1.937 1.00 0.59 C ATOM 74 O GLU A 7 3.118 14.837 2.481 1.00 0.56 O ATOM 75 CB GLU A 7 5.539 16.763 3.267 1.00 0.76 C ATOM 76 CG GLU A 7 5.172 16.029 4.547 1.00 0.78 C ATOM 77 CD GLU A 7 4.874 16.973 5.695 1.00 1.41 C ATOM 78 OE1 GLU A 7 3.770 17.558 5.711 1.00 1.96 O ATOM 79 OE2 GLU A 7 5.744 17.129 6.578 1.00 2.15 O ATOM 0 H GLU A 7 6.151 17.574 1.025 1.00 0.66 H new ATOM 0 HA GLU A 7 5.636 15.022 2.012 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.613 16.952 3.261 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.044 17.734 3.260 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.301 15.400 4.364 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.990 15.367 4.829 1.00 0.78 H new ATOM 86 N GLN A 8 2.962 16.724 1.270 1.00 0.64 N ATOM 87 CA GLN A 8 1.514 16.641 1.136 1.00 0.64 C ATOM 88 C GLN A 8 1.140 15.561 0.128 1.00 0.58 C ATOM 89 O GLN A 8 0.187 14.806 0.328 1.00 0.60 O ATOM 90 CB GLN A 8 0.941 17.990 0.698 1.00 0.74 C ATOM 91 CG GLN A 8 -0.486 18.226 1.167 1.00 1.08 C ATOM 92 CD GLN A 8 -0.573 18.494 2.656 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.023 17.749 3.467 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.269 19.564 3.026 1.00 2.21 N ATOM 0 H GLN A 8 3.383 17.534 0.815 1.00 0.64 H new ATOM 0 HA GLN A 8 1.090 16.380 2.106 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.577 18.787 1.082 1.00 0.74 H new ATOM 0 HB3 GLN A 8 0.972 18.053 -0.390 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.908 19.072 0.624 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -1.094 17.355 0.922 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.709 20.155 2.321 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.363 19.794 4.015 1.00 2.21 H new ATOM 103 N LYS A 9 1.905 15.495 -0.955 1.00 0.56 N ATOM 104 CA LYS A 9 1.668 14.509 -2.001 1.00 0.54 C ATOM 105 C LYS A 9 1.791 13.093 -1.451 1.00 0.47 C ATOM 106 O LYS A 9 1.010 12.210 -1.806 1.00 0.52 O ATOM 107 CB LYS A 9 2.653 14.710 -3.155 1.00 0.59 C ATOM 108 CG LYS A 9 2.162 15.687 -4.211 1.00 0.86 C ATOM 109 CD LYS A 9 2.706 15.341 -5.587 1.00 1.16 C ATOM 110 CE LYS A 9 3.903 16.206 -5.948 1.00 1.65 C ATOM 111 NZ LYS A 9 5.192 15.508 -5.691 1.00 2.42 N ATOM 0 H LYS A 9 2.696 16.114 -1.131 1.00 0.56 H new ATOM 0 HA LYS A 9 0.653 14.647 -2.373 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.601 15.068 -2.754 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.849 13.747 -3.626 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.072 15.679 -4.237 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.467 16.698 -3.942 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.995 14.290 -5.611 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.922 15.473 -6.333 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.845 16.485 -7.000 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.870 17.130 -5.371 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 5.979 16.179 -5.804 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 5.195 15.130 -4.722 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 5.304 14.726 -6.367 1.00 2.42 H new ATOM 125 N ILE A 10 2.772 12.881 -0.580 1.00 0.42 N ATOM 126 CA ILE A 10 2.980 11.567 0.011 1.00 0.38 C ATOM 127 C ILE A 10 1.863 11.221 0.983 1.00 0.38 C ATOM 128 O ILE A 10 1.361 10.101 0.982 1.00 0.38 O ATOM 129 CB ILE A 10 4.327 11.452 0.746 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.540 12.628 1.701 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.470 11.358 -0.250 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.733 12.451 2.614 1.00 0.95 C ATOM 0 H ILE A 10 3.430 13.597 -0.271 1.00 0.42 H new ATOM 0 HA ILE A 10 2.982 10.864 -0.822 1.00 0.38 H new ATOM 0 HB ILE A 10 4.308 10.539 1.341 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.669 13.540 1.119 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.644 12.761 2.307 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.415 11.277 0.287 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.334 10.478 -0.878 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.483 12.251 -0.874 1.00 0.46 H new ATOM 0 HD11 ILE A 10 5.826 13.321 3.264 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.597 11.556 3.222 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.638 12.348 2.015 1.00 0.95 H new ATOM 144 N ASP A 11 1.469 12.189 1.808 1.00 0.41 N ATOM 145 CA ASP A 11 0.398 11.972 2.775 1.00 0.46 C ATOM 146 C ASP A 11 -0.794 11.315 2.093 1.00 0.46 C ATOM 147 O ASP A 11 -1.488 10.480 2.677 1.00 0.50 O ATOM 148 CB ASP A 11 -0.025 13.298 3.411 1.00 0.54 C ATOM 149 CG ASP A 11 -0.732 13.103 4.737 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.854 12.555 4.737 1.00 1.32 O ATOM 151 OD2 ASP A 11 -0.164 13.501 5.776 1.00 1.48 O ATOM 0 H ASP A 11 1.873 13.125 1.826 1.00 0.41 H new ATOM 0 HA ASP A 11 0.766 11.312 3.561 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.855 13.923 3.560 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.684 13.833 2.726 1.00 0.54 H new ATOM 156 N ASP A 12 -1.002 11.683 0.834 1.00 0.46 N ATOM 157 CA ASP A 12 -2.089 11.121 0.048 1.00 0.51 C ATOM 158 C ASP A 12 -1.811 9.653 -0.230 1.00 0.48 C ATOM 159 O ASP A 12 -2.667 8.791 -0.023 1.00 0.52 O ATOM 160 CB ASP A 12 -2.252 11.886 -1.267 1.00 0.56 C ATOM 161 CG ASP A 12 -3.703 12.010 -1.688 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.579 12.030 -0.799 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.963 12.088 -2.908 1.00 1.28 O ATOM 0 H ASP A 12 -0.432 12.368 0.338 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.017 11.211 0.613 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.821 12.882 -1.161 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.691 11.378 -2.052 1.00 0.56 H new ATOM 168 N ILE A 13 -0.594 9.373 -0.682 1.00 0.43 N ATOM 169 CA ILE A 13 -0.185 8.009 -0.972 1.00 0.44 C ATOM 170 C ILE A 13 -0.280 7.151 0.283 1.00 0.44 C ATOM 171 O ILE A 13 -0.841 6.062 0.256 1.00 0.47 O ATOM 172 CB ILE A 13 1.257 7.951 -1.515 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.422 8.916 -2.692 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.611 6.530 -1.934 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.809 8.899 -3.299 1.00 0.47 C ATOM 0 H ILE A 13 0.125 10.075 -0.855 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.859 7.624 -1.737 1.00 0.44 H new ATOM 0 HB ILE A 13 1.940 8.255 -0.721 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.694 8.664 -3.463 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.193 9.928 -2.357 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.632 6.507 -2.315 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.529 5.866 -1.073 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.925 6.199 -2.714 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.852 9.607 -4.127 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.541 9.181 -2.542 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.033 7.897 -3.666 1.00 0.47 H new ATOM 187 N ASP A 14 0.264 7.660 1.386 1.00 0.43 N ATOM 188 CA ASP A 14 0.238 6.947 2.660 1.00 0.47 C ATOM 189 C ASP A 14 -1.165 6.440 2.978 1.00 0.51 C ATOM 190 O ASP A 14 -1.331 5.384 3.589 1.00 0.55 O ATOM 191 CB ASP A 14 0.728 7.860 3.787 1.00 0.49 C ATOM 192 CG ASP A 14 1.592 7.126 4.793 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.167 6.078 4.429 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.696 7.600 5.943 1.00 1.26 O ATOM 0 H ASP A 14 0.730 8.567 1.423 1.00 0.43 H new ATOM 0 HA ASP A 14 0.903 6.087 2.578 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.296 8.687 3.360 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.131 8.294 4.299 1.00 0.49 H new ATOM 199 N HIS A 15 -2.171 7.194 2.551 1.00 0.51 N ATOM 200 CA HIS A 15 -3.556 6.813 2.784 1.00 0.56 C ATOM 201 C HIS A 15 -3.955 5.677 1.852 1.00 0.57 C ATOM 202 O HIS A 15 -4.827 4.869 2.173 1.00 0.62 O ATOM 203 CB HIS A 15 -4.482 8.011 2.568 1.00 0.59 C ATOM 204 CG HIS A 15 -5.839 7.835 3.174 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.235 6.677 3.812 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.897 8.677 3.239 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.476 6.815 4.241 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.900 8.020 3.907 1.00 1.11 N ATOM 0 H HIS A 15 -2.053 8.070 2.043 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.651 6.475 3.816 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.016 8.901 2.992 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.591 8.187 1.498 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.659 5.844 3.933 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.943 9.679 2.840 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.047 6.069 4.774 1.00 1.04 H new ATOM 217 N GLU A 16 -3.307 5.625 0.694 1.00 0.54 N ATOM 218 CA GLU A 16 -3.589 4.593 -0.290 1.00 0.57 C ATOM 219 C GLU A 16 -2.781 3.332 -0.004 1.00 0.57 C ATOM 220 O GLU A 16 -3.258 2.219 -0.207 1.00 0.63 O ATOM 221 CB GLU A 16 -3.276 5.108 -1.695 1.00 0.56 C ATOM 222 CG GLU A 16 -3.774 6.521 -1.948 1.00 0.57 C ATOM 223 CD GLU A 16 -5.242 6.563 -2.324 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.091 6.384 -1.425 1.00 1.99 O ATOM 225 OE2 GLU A 16 -5.544 6.772 -3.518 1.00 2.07 O ATOM 0 H GLU A 16 -2.583 6.287 0.416 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.648 4.342 -0.228 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.198 5.078 -1.853 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.724 4.437 -2.428 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.614 7.124 -1.054 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.185 6.972 -2.747 1.00 0.57 H new ATOM 232 N ILE A 17 -1.557 3.521 0.475 1.00 0.54 N ATOM 233 CA ILE A 17 -0.677 2.406 0.795 1.00 0.57 C ATOM 234 C ILE A 17 -1.277 1.549 1.903 1.00 0.59 C ATOM 235 O ILE A 17 -1.079 0.334 1.944 1.00 0.62 O ATOM 236 CB ILE A 17 0.715 2.898 1.240 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.266 3.920 0.244 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.673 1.723 1.386 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.214 4.922 0.865 1.00 0.94 C ATOM 0 H ILE A 17 -1.151 4.440 0.650 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.568 1.811 -0.112 1.00 0.57 H new ATOM 0 HB ILE A 17 0.616 3.384 2.211 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.783 3.392 -0.557 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.433 4.455 -0.213 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.651 2.088 1.701 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.287 1.029 2.133 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.768 1.210 0.429 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.564 5.614 0.099 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.696 5.477 1.647 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.066 4.397 1.297 1.00 0.94 H new ATOM 251 N ALA A 18 -2.013 2.196 2.801 1.00 0.58 N ATOM 252 CA ALA A 18 -2.648 1.506 3.917 1.00 0.61 C ATOM 253 C ALA A 18 -3.955 0.852 3.485 1.00 0.62 C ATOM 254 O ALA A 18 -4.294 -0.241 3.940 1.00 0.66 O ATOM 255 CB ALA A 18 -2.892 2.476 5.063 1.00 0.65 C ATOM 0 H ALA A 18 -2.185 3.201 2.777 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.976 0.719 4.258 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.367 1.949 5.891 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.941 2.893 5.396 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.543 3.282 4.725 1.00 0.65 H new ATOM 261 N ASP A 19 -4.688 1.527 2.603 1.00 0.61 N ATOM 262 CA ASP A 19 -5.960 1.008 2.108 1.00 0.64 C ATOM 263 C ASP A 19 -5.790 -0.395 1.533 1.00 0.61 C ATOM 264 O ASP A 19 -6.601 -1.286 1.788 1.00 0.66 O ATOM 265 CB ASP A 19 -6.535 1.943 1.044 1.00 0.66 C ATOM 266 CG ASP A 19 -7.446 3.001 1.634 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.140 2.699 2.628 1.00 1.79 O ATOM 268 OD2 ASP A 19 -7.465 4.132 1.103 1.00 1.64 O ATOM 0 H ASP A 19 -4.423 2.433 2.217 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.653 0.954 2.947 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.717 2.428 0.511 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.090 1.357 0.311 1.00 0.66 H new ATOM 273 N LEU A 20 -4.729 -0.585 0.756 1.00 0.56 N ATOM 274 CA LEU A 20 -4.451 -1.880 0.146 1.00 0.54 C ATOM 275 C LEU A 20 -4.017 -2.896 1.196 1.00 0.52 C ATOM 276 O LEU A 20 -4.564 -3.997 1.271 1.00 0.50 O ATOM 277 CB LEU A 20 -3.369 -1.742 -0.926 1.00 0.58 C ATOM 278 CG LEU A 20 -3.517 -0.531 -1.849 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.532 -0.619 -3.001 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.944 -0.424 -2.371 1.00 0.62 C ATOM 0 H LEU A 20 -4.048 0.141 0.534 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.370 -2.237 -0.320 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.398 -1.687 -0.434 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.367 -2.645 -1.536 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.296 0.368 -1.274 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.650 0.250 -3.648 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.515 -0.644 -2.609 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.722 -1.527 -3.574 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.028 0.444 -3.025 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.196 -1.326 -2.930 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.631 -0.313 -1.532 1.00 0.62 H new ATOM 292 N GLN A 21 -3.030 -2.521 2.003 1.00 0.54 N ATOM 293 CA GLN A 21 -2.518 -3.401 3.048 1.00 0.55 C ATOM 294 C GLN A 21 -3.643 -3.891 3.955 1.00 0.53 C ATOM 295 O GLN A 21 -3.597 -5.009 4.468 1.00 0.53 O ATOM 296 CB GLN A 21 -1.456 -2.677 3.877 1.00 0.60 C ATOM 297 CG GLN A 21 -0.285 -3.561 4.273 1.00 0.87 C ATOM 298 CD GLN A 21 1.052 -2.862 4.122 1.00 1.25 C ATOM 299 OE1 GLN A 21 1.145 -1.642 4.254 1.00 1.99 O ATOM 300 NE2 GLN A 21 2.095 -3.634 3.841 1.00 1.74 N ATOM 0 H GLN A 21 -2.568 -1.613 1.954 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.066 -4.268 2.566 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.082 -1.826 3.308 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.921 -2.278 4.779 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.409 -3.880 5.308 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.291 -4.462 3.659 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.971 -4.641 3.740 1.00 1.74 H new ATOM 0 HE22 GLN A 21 3.020 -3.220 3.726 1.00 1.74 H new ATOM 309 N ALA A 22 -4.651 -3.047 4.149 1.00 0.55 N ATOM 310 CA ALA A 22 -5.787 -3.394 4.994 1.00 0.57 C ATOM 311 C ALA A 22 -6.674 -4.440 4.325 1.00 0.55 C ATOM 312 O ALA A 22 -7.259 -5.291 4.993 1.00 0.65 O ATOM 313 CB ALA A 22 -6.595 -2.150 5.329 1.00 0.65 C ATOM 0 H ALA A 22 -4.704 -2.118 3.732 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.401 -3.823 5.918 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.440 -2.424 5.960 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.963 -1.437 5.858 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.962 -1.696 4.409 1.00 0.65 H new ATOM 319 N LYS A 23 -6.769 -4.366 3.002 1.00 0.53 N ATOM 320 CA LYS A 23 -7.587 -5.305 2.241 1.00 0.55 C ATOM 321 C LYS A 23 -6.924 -6.678 2.172 1.00 0.50 C ATOM 322 O LYS A 23 -7.599 -7.706 2.189 1.00 0.57 O ATOM 323 CB LYS A 23 -7.831 -4.769 0.829 1.00 0.61 C ATOM 324 CG LYS A 23 -9.243 -4.246 0.613 1.00 0.70 C ATOM 325 CD LYS A 23 -9.268 -2.730 0.501 1.00 0.79 C ATOM 326 CE LYS A 23 -9.080 -2.274 -0.937 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.020 -1.177 -1.300 1.00 1.53 N ATOM 0 H LYS A 23 -6.291 -3.667 2.434 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.543 -5.413 2.752 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.120 -3.968 0.625 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.632 -5.562 0.109 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.659 -4.685 -0.294 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.879 -4.561 1.441 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.216 -2.352 0.883 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.481 -2.305 1.124 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.054 -1.934 -1.079 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.232 -3.119 -1.608 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.859 -0.895 -2.288 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.000 -1.508 -1.189 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.858 -0.361 -0.676 1.00 1.53 H new ATOM 341 N ARG A 24 -5.598 -6.684 2.090 1.00 0.46 N ATOM 342 CA ARG A 24 -4.842 -7.931 2.015 1.00 0.50 C ATOM 343 C ARG A 24 -4.960 -8.725 3.313 1.00 0.52 C ATOM 344 O ARG A 24 -5.165 -9.938 3.293 1.00 0.60 O ATOM 345 CB ARG A 24 -3.372 -7.639 1.712 1.00 0.61 C ATOM 346 CG ARG A 24 -2.499 -8.885 1.658 1.00 1.15 C ATOM 347 CD ARG A 24 -1.626 -8.904 0.415 1.00 1.41 C ATOM 348 NE ARG A 24 -1.370 -10.263 -0.056 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.608 -11.140 0.592 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.025 -10.806 1.738 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.426 -12.355 0.094 1.00 2.74 N ATOM 0 H ARG A 24 -5.024 -5.841 2.074 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.262 -8.532 1.209 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.304 -7.117 0.758 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.980 -6.964 2.473 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -1.869 -8.927 2.546 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.131 -9.773 1.673 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.110 -8.332 -0.376 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.678 -8.411 0.631 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.801 -10.557 -0.933 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.160 -9.872 2.126 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.558 -11.483 2.230 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.870 -12.617 -0.786 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.158 -13.028 0.591 1.00 2.74 H new ATOM 365 N THR A 25 -4.824 -8.034 4.441 1.00 0.53 N ATOM 366 CA THR A 25 -4.909 -8.677 5.748 1.00 0.60 C ATOM 367 C THR A 25 -6.296 -9.263 5.986 1.00 0.59 C ATOM 368 O THR A 25 -6.437 -10.451 6.274 1.00 0.67 O ATOM 369 CB THR A 25 -4.578 -7.678 6.855 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.812 -6.601 6.348 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.809 -8.290 8.005 1.00 0.81 C ATOM 0 H THR A 25 -4.654 -7.029 4.476 1.00 0.53 H new ATOM 0 HA THR A 25 -4.183 -9.490 5.765 1.00 0.60 H new ATOM 0 HB THR A 25 -5.542 -7.333 7.229 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.398 -5.982 5.864 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.607 -7.526 8.755 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.399 -9.090 8.452 1.00 0.81 H new ATOM 0 HG23 THR A 25 -2.866 -8.696 7.637 1.00 0.81 H new ATOM 379 N ARG A 26 -7.321 -8.421 5.866 1.00 0.56 N ATOM 380 CA ARG A 26 -8.698 -8.861 6.071 1.00 0.61 C ATOM 381 C ARG A 26 -8.972 -10.135 5.283 1.00 0.58 C ATOM 382 O ARG A 26 -9.596 -11.072 5.785 1.00 0.65 O ATOM 383 CB ARG A 26 -9.677 -7.762 5.654 1.00 0.64 C ATOM 384 CG ARG A 26 -9.545 -7.345 4.198 1.00 0.59 C ATOM 385 CD ARG A 26 -10.594 -6.313 3.814 1.00 1.02 C ATOM 386 NE ARG A 26 -11.951 -6.775 4.100 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.569 -6.595 5.265 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.958 -5.971 6.264 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.806 -7.043 5.433 1.00 2.54 N ATOM 0 H ARG A 26 -7.224 -7.434 5.629 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.838 -9.070 7.132 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.695 -8.108 5.833 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.521 -6.889 6.288 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.550 -6.935 4.025 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.644 -8.221 3.557 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.405 -5.386 4.356 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.506 -6.085 2.752 1.00 1.02 H new ATOM 0 HE ARG A 26 -12.455 -7.265 3.361 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.006 -5.624 6.143 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.440 -5.838 7.153 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.282 -7.525 4.670 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.281 -6.906 6.325 1.00 2.54 H new ATOM 403 N LEU A 27 -8.480 -10.170 4.050 1.00 0.51 N ATOM 404 CA LEU A 27 -8.653 -11.336 3.199 1.00 0.51 C ATOM 405 C LEU A 27 -7.944 -12.536 3.812 1.00 0.53 C ATOM 406 O LEU A 27 -8.452 -13.657 3.778 1.00 0.59 O ATOM 407 CB LEU A 27 -8.112 -11.061 1.795 1.00 0.47 C ATOM 408 CG LEU A 27 -9.092 -10.367 0.849 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.350 -9.455 -0.116 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.916 -11.395 0.087 1.00 1.35 C ATOM 0 H LEU A 27 -7.960 -9.405 3.620 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.718 -11.556 3.120 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.216 -10.446 1.881 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.807 -12.007 1.348 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.770 -9.756 1.445 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.065 -8.970 -0.781 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.805 -8.697 0.446 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.647 -10.044 -0.706 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.608 -10.883 -0.582 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.252 -12.033 -0.497 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.478 -12.006 0.793 1.00 1.35 H new ATOM 422 N VAL A 28 -6.773 -12.288 4.394 1.00 0.54 N ATOM 423 CA VAL A 28 -6.007 -13.348 5.033 1.00 0.62 C ATOM 424 C VAL A 28 -6.781 -13.914 6.212 1.00 0.72 C ATOM 425 O VAL A 28 -6.877 -15.128 6.384 1.00 0.79 O ATOM 426 CB VAL A 28 -4.640 -12.846 5.524 1.00 0.65 C ATOM 427 CG1 VAL A 28 -3.799 -14.005 6.041 1.00 0.77 C ATOM 428 CG2 VAL A 28 -3.911 -12.097 4.417 1.00 0.62 C ATOM 0 H VAL A 28 -6.338 -11.366 4.435 1.00 0.54 H new ATOM 0 HA VAL A 28 -5.841 -14.124 4.286 1.00 0.62 H new ATOM 0 HB VAL A 28 -4.805 -12.152 6.348 1.00 0.65 H new ATOM 0 HG11 VAL A 28 -2.835 -13.630 6.384 1.00 0.77 H new ATOM 0 HG12 VAL A 28 -4.316 -14.489 6.870 1.00 0.77 H new ATOM 0 HG13 VAL A 28 -3.643 -14.727 5.240 1.00 0.77 H new ATOM 0 HG21 VAL A 28 -2.946 -11.751 4.787 1.00 0.62 H new ATOM 0 HG22 VAL A 28 -3.757 -12.763 3.568 1.00 0.62 H new ATOM 0 HG23 VAL A 28 -4.508 -11.241 4.103 1.00 0.62 H new ATOM 438 N GLN A 29 -7.350 -13.017 7.014 1.00 0.76 N ATOM 439 CA GLN A 29 -8.139 -13.422 8.170 1.00 0.87 C ATOM 440 C GLN A 29 -9.211 -14.417 7.743 1.00 0.87 C ATOM 441 O GLN A 29 -9.621 -15.281 8.519 1.00 0.97 O ATOM 442 CB GLN A 29 -8.785 -12.202 8.829 1.00 0.95 C ATOM 443 CG GLN A 29 -7.806 -11.348 9.619 1.00 1.50 C ATOM 444 CD GLN A 29 -7.946 -11.535 11.117 1.00 1.68 C ATOM 445 OE1 GLN A 29 -8.792 -10.911 11.757 1.00 2.23 O ATOM 446 NE2 GLN A 29 -7.112 -12.399 11.685 1.00 2.15 N ATOM 0 H GLN A 29 -7.279 -12.008 6.883 1.00 0.76 H new ATOM 0 HA GLN A 29 -7.480 -13.899 8.895 1.00 0.87 H new ATOM 0 HB2 GLN A 29 -9.251 -11.587 8.059 1.00 0.95 H new ATOM 0 HB3 GLN A 29 -9.581 -12.537 9.494 1.00 0.95 H new ATOM 0 HG2 GLN A 29 -6.788 -11.597 9.319 1.00 1.50 H new ATOM 0 HG3 GLN A 29 -7.963 -10.298 9.371 1.00 1.50 H new ATOM 0 HE21 GLN A 29 -6.426 -12.895 11.116 1.00 2.15 H new ATOM 0 HE22 GLN A 29 -7.158 -12.567 12.690 1.00 2.15 H new ATOM 455 N GLN A 30 -9.648 -14.292 6.492 1.00 0.83 N ATOM 456 CA GLN A 30 -10.657 -15.184 5.942 1.00 0.93 C ATOM 457 C GLN A 30 -10.052 -16.553 5.652 1.00 0.96 C ATOM 458 O GLN A 30 -10.731 -17.575 5.752 1.00 1.09 O ATOM 459 CB GLN A 30 -11.251 -14.591 4.662 1.00 0.98 C ATOM 460 CG GLN A 30 -12.509 -15.302 4.191 1.00 1.46 C ATOM 461 CD GLN A 30 -13.007 -14.782 2.856 1.00 1.70 C ATOM 462 OE1 GLN A 30 -12.608 -13.707 2.408 1.00 2.18 O ATOM 463 NE2 GLN A 30 -13.885 -15.544 2.215 1.00 2.29 N ATOM 0 H GLN A 30 -9.316 -13.579 5.842 1.00 0.83 H new ATOM 0 HA GLN A 30 -11.453 -15.300 6.677 1.00 0.93 H new ATOM 0 HB2 GLN A 30 -11.480 -13.539 4.831 1.00 0.98 H new ATOM 0 HB3 GLN A 30 -10.502 -14.632 3.871 1.00 0.98 H new ATOM 0 HG2 GLN A 30 -12.309 -16.370 4.109 1.00 1.46 H new ATOM 0 HG3 GLN A 30 -13.292 -15.181 4.939 1.00 1.46 H new ATOM 0 HE21 GLN A 30 -14.188 -16.428 2.624 1.00 2.29 H new ATOM 0 HE22 GLN A 30 -14.257 -15.246 1.313 1.00 2.29 H new ATOM 472 N HIS A 31 -8.767 -16.569 5.299 1.00 0.87 N ATOM 473 CA HIS A 31 -8.076 -17.821 5.007 1.00 0.98 C ATOM 474 C HIS A 31 -6.664 -17.820 5.596 1.00 1.03 C ATOM 475 O HIS A 31 -5.674 -17.834 4.865 1.00 1.06 O ATOM 476 CB HIS A 31 -8.017 -18.072 3.496 1.00 0.99 C ATOM 477 CG HIS A 31 -7.169 -17.089 2.755 1.00 1.40 C ATOM 478 ND1 HIS A 31 -7.445 -15.744 2.717 1.00 1.72 N ATOM 479 CD2 HIS A 31 -6.047 -17.262 2.016 1.00 2.18 C ATOM 480 CE1 HIS A 31 -6.535 -15.130 1.986 1.00 2.19 C ATOM 481 NE2 HIS A 31 -5.671 -16.027 1.551 1.00 2.47 N ATOM 0 H HIS A 31 -8.188 -15.734 5.209 1.00 0.87 H new ATOM 0 HA HIS A 31 -8.643 -18.628 5.472 1.00 0.98 H new ATOM 0 HB2 HIS A 31 -7.632 -19.076 3.318 1.00 0.99 H new ATOM 0 HB3 HIS A 31 -9.029 -18.042 3.092 1.00 0.99 H new ATOM 0 HD1 HIS A 31 -8.232 -15.291 3.182 1.00 1.72 H new ATOM 0 HD2 HIS A 31 -5.542 -18.198 1.828 1.00 2.18 H new ATOM 0 HE1 HIS A 31 -6.503 -14.071 1.778 1.00 2.19 H new ATOM 490 N PRO A 32 -6.555 -17.803 6.936 1.00 1.13 N ATOM 491 CA PRO A 32 -5.259 -17.798 7.621 1.00 1.29 C ATOM 492 C PRO A 32 -4.561 -19.152 7.551 1.00 1.57 C ATOM 493 O PRO A 32 -3.333 -19.231 7.576 1.00 2.23 O ATOM 494 CB PRO A 32 -5.628 -17.461 9.066 1.00 1.44 C ATOM 495 CG PRO A 32 -7.021 -17.963 9.225 1.00 1.39 C ATOM 496 CD PRO A 32 -7.684 -17.786 7.886 1.00 1.19 C ATOM 0 HA PRO A 32 -4.559 -17.095 7.169 1.00 1.29 H new ATOM 0 HB2 PRO A 32 -4.950 -17.943 9.771 1.00 1.44 H new ATOM 0 HB3 PRO A 32 -5.570 -16.388 9.250 1.00 1.44 H new ATOM 0 HG2 PRO A 32 -7.026 -19.010 9.527 1.00 1.39 H new ATOM 0 HG3 PRO A 32 -7.550 -17.406 9.998 1.00 1.39 H new ATOM 0 HD2 PRO A 32 -8.393 -18.588 7.680 1.00 1.19 H new ATOM 0 HD3 PRO A 32 -8.238 -16.849 7.834 1.00 1.19 H new ATOM 504 N ARG A 33 -5.353 -20.215 7.464 1.00 1.74 N ATOM 505 CA ARG A 33 -4.812 -21.567 7.391 1.00 2.03 C ATOM 506 C ARG A 33 -5.927 -22.589 7.187 1.00 3.00 C ATOM 507 O ARG A 33 -6.768 -22.436 6.301 1.00 3.75 O ATOM 508 CB ARG A 33 -4.029 -21.896 8.663 1.00 1.88 C ATOM 509 CG ARG A 33 -4.754 -21.504 9.942 1.00 2.44 C ATOM 510 CD ARG A 33 -4.020 -20.399 10.687 1.00 3.16 C ATOM 511 NE ARG A 33 -3.245 -20.918 11.811 1.00 3.92 N ATOM 512 CZ ARG A 33 -2.372 -20.194 12.506 1.00 4.70 C ATOM 513 NH1 ARG A 33 -2.159 -18.921 12.196 1.00 4.92 N ATOM 514 NH2 ARG A 33 -1.709 -20.744 13.515 1.00 5.58 N ATOM 0 H ARG A 33 -6.372 -20.167 7.442 1.00 1.74 H new ATOM 0 HA ARG A 33 -4.138 -21.616 6.536 1.00 2.03 H new ATOM 0 HB2 ARG A 33 -3.822 -22.966 8.686 1.00 1.88 H new ATOM 0 HB3 ARG A 33 -3.066 -21.386 8.630 1.00 1.88 H new ATOM 0 HG2 ARG A 33 -5.764 -21.172 9.701 1.00 2.44 H new ATOM 0 HG3 ARG A 33 -4.851 -22.377 10.588 1.00 2.44 H new ATOM 0 HD2 ARG A 33 -3.355 -19.877 9.999 1.00 3.16 H new ATOM 0 HD3 ARG A 33 -4.741 -19.667 11.051 1.00 3.16 H new ATOM 0 HE ARG A 33 -3.381 -21.893 12.079 1.00 3.92 H new ATOM 0 HH11 ARG A 33 -2.666 -18.493 11.421 1.00 4.92 H new ATOM 0 HH12 ARG A 33 -1.488 -18.371 12.733 1.00 4.92 H new ATOM 0 HH21 ARG A 33 -1.869 -21.722 13.758 1.00 5.58 H new ATOM 0 HH22 ARG A 33 -1.039 -20.189 14.048 1.00 5.58 H new TER 528 ARG A 33 ATOM 529 N CYS B 1 -15.587 -17.547 0.469 1.00 5.15 N ATOM 530 CA CYS B 1 -15.003 -18.872 0.636 1.00 4.44 C ATOM 531 C CYS B 1 -14.946 -19.614 -0.696 1.00 3.68 C ATOM 532 O CYS B 1 -15.776 -19.392 -1.577 1.00 4.02 O ATOM 533 CB CYS B 1 -15.809 -19.684 1.651 1.00 4.47 C ATOM 534 SG CYS B 1 -15.289 -19.445 3.366 1.00 5.51 S ATOM 0 H1 CYS B 1 -16.076 -17.270 1.344 1.00 5.15 H new ATOM 0 H2 CYS B 1 -14.835 -16.860 0.260 1.00 5.15 H new ATOM 0 H3 CYS B 1 -16.268 -17.564 -0.317 1.00 5.15 H new ATOM 0 HA CYS B 1 -13.985 -18.748 1.006 1.00 4.44 H new ATOM 0 HB2 CYS B 1 -16.862 -19.416 1.561 1.00 4.47 H new ATOM 0 HB3 CYS B 1 -15.727 -20.742 1.402 1.00 4.47 H new ATOM 0 HG CYS B 1 -16.030 -20.171 4.149 1.00 5.51 H new ATOM 540 N GLY B 2 -13.962 -20.495 -0.834 1.00 3.11 N ATOM 541 CA GLY B 2 -13.815 -21.257 -2.061 1.00 2.73 C ATOM 542 C GLY B 2 -12.379 -21.665 -2.323 1.00 2.20 C ATOM 543 O GLY B 2 -11.826 -21.369 -3.382 1.00 2.81 O ATOM 0 H GLY B 2 -13.263 -20.696 -0.119 1.00 3.11 H new ATOM 0 HA2 GLY B 2 -14.439 -22.149 -2.008 1.00 2.73 H new ATOM 0 HA3 GLY B 2 -14.179 -20.663 -2.899 1.00 2.73 H new ATOM 547 N GLY B 3 -11.774 -22.347 -1.356 1.00 1.66 N ATOM 548 CA GLY B 3 -10.399 -22.786 -1.508 1.00 1.45 C ATOM 549 C GLY B 3 -9.407 -21.648 -1.369 1.00 1.30 C ATOM 550 O GLY B 3 -9.504 -20.840 -0.446 1.00 1.48 O ATOM 0 H GLY B 3 -12.211 -22.603 -0.471 1.00 1.66 H new ATOM 0 HA2 GLY B 3 -10.180 -23.548 -0.760 1.00 1.45 H new ATOM 0 HA3 GLY B 3 -10.276 -23.253 -2.485 1.00 1.45 H new ATOM 554 N ASP B 4 -8.451 -21.584 -2.290 1.00 1.06 N ATOM 555 CA ASP B 4 -7.437 -20.536 -2.268 1.00 1.10 C ATOM 556 C ASP B 4 -7.856 -19.337 -3.115 1.00 1.01 C ATOM 557 O ASP B 4 -7.045 -18.458 -3.405 1.00 1.22 O ATOM 558 CB ASP B 4 -6.107 -21.077 -2.781 1.00 1.23 C ATOM 559 CG ASP B 4 -5.592 -22.237 -1.949 1.00 1.84 C ATOM 560 OD1 ASP B 4 -6.412 -23.086 -1.543 1.00 2.59 O ATOM 561 OD2 ASP B 4 -4.369 -22.293 -1.704 1.00 2.34 O ATOM 0 H ASP B 4 -8.357 -22.245 -3.061 1.00 1.06 H new ATOM 0 HA ASP B 4 -7.326 -20.208 -1.235 1.00 1.10 H new ATOM 0 HB2 ASP B 4 -6.224 -21.400 -3.815 1.00 1.23 H new ATOM 0 HB3 ASP B 4 -5.368 -20.276 -2.779 1.00 1.23 H new ATOM 566 N ASN B 5 -9.127 -19.301 -3.503 1.00 0.92 N ATOM 567 CA ASN B 5 -9.647 -18.201 -4.309 1.00 1.02 C ATOM 568 C ASN B 5 -9.323 -16.867 -3.648 1.00 0.99 C ATOM 569 O ASN B 5 -9.170 -15.846 -4.317 1.00 1.39 O ATOM 570 CB ASN B 5 -11.160 -18.342 -4.492 1.00 1.19 C ATOM 571 CG ASN B 5 -11.614 -17.934 -5.879 1.00 1.61 C ATOM 572 OD1 ASN B 5 -12.436 -18.608 -6.500 1.00 2.22 O ATOM 573 ND2 ASN B 5 -11.081 -16.822 -6.374 1.00 1.86 N ATOM 0 H ASN B 5 -9.815 -20.019 -3.273 1.00 0.92 H new ATOM 0 HA ASN B 5 -9.172 -18.235 -5.290 1.00 1.02 H new ATOM 0 HB2 ASN B 5 -11.451 -19.376 -4.307 1.00 1.19 H new ATOM 0 HB3 ASN B 5 -11.672 -17.729 -3.750 1.00 1.19 H new ATOM 0 HD21 ASN B 5 -11.350 -16.497 -7.303 1.00 1.86 H new ATOM 0 HD22 ASN B 5 -10.403 -16.293 -5.825 1.00 1.86 H new ATOM 580 N ILE B 6 -9.206 -16.899 -2.326 1.00 0.68 N ATOM 581 CA ILE B 6 -8.883 -15.713 -1.554 1.00 0.63 C ATOM 582 C ILE B 6 -7.388 -15.434 -1.611 1.00 0.56 C ATOM 583 O ILE B 6 -6.959 -14.294 -1.793 1.00 0.53 O ATOM 584 CB ILE B 6 -9.306 -15.882 -0.083 1.00 0.67 C ATOM 585 CG1 ILE B 6 -10.747 -16.394 0.008 1.00 0.87 C ATOM 586 CG2 ILE B 6 -9.157 -14.569 0.664 1.00 0.85 C ATOM 587 CD1 ILE B 6 -10.918 -17.542 0.978 1.00 1.57 C ATOM 0 H ILE B 6 -9.332 -17.742 -1.766 1.00 0.68 H new ATOM 0 HA ILE B 6 -9.429 -14.876 -1.989 1.00 0.63 H new ATOM 0 HB ILE B 6 -8.652 -16.620 0.382 1.00 0.67 H new ATOM 0 HG12 ILE B 6 -11.398 -15.573 0.310 1.00 0.87 H new ATOM 0 HG13 ILE B 6 -11.074 -16.713 -0.982 1.00 0.87 H new ATOM 0 HG21 ILE B 6 -9.460 -14.705 1.702 1.00 0.85 H new ATOM 0 HG22 ILE B 6 -8.116 -14.246 0.629 1.00 0.85 H new ATOM 0 HG23 ILE B 6 -9.788 -13.812 0.198 1.00 0.85 H new ATOM 0 HD11 ILE B 6 -11.962 -17.854 0.992 1.00 1.57 H new ATOM 0 HD12 ILE B 6 -10.293 -18.379 0.665 1.00 1.57 H new ATOM 0 HD13 ILE B 6 -10.622 -17.222 1.977 1.00 1.57 H new ATOM 599 N GLU B 7 -6.600 -16.493 -1.459 1.00 0.60 N ATOM 600 CA GLU B 7 -5.145 -16.389 -1.496 1.00 0.59 C ATOM 601 C GLU B 7 -4.679 -15.771 -2.810 1.00 0.57 C ATOM 602 O GLU B 7 -3.661 -15.084 -2.857 1.00 0.53 O ATOM 603 CB GLU B 7 -4.510 -17.769 -1.311 1.00 0.75 C ATOM 604 CG GLU B 7 -3.300 -17.763 -0.391 1.00 0.78 C ATOM 605 CD GLU B 7 -3.212 -19.014 0.462 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.493 -20.112 -0.064 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.860 -18.897 1.654 1.00 1.93 O ATOM 0 H GLU B 7 -6.948 -17.440 -1.308 1.00 0.60 H new ATOM 0 HA GLU B 7 -4.829 -15.740 -0.679 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.258 -18.453 -0.910 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.213 -18.157 -2.285 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.393 -17.671 -0.989 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.345 -16.888 0.257 1.00 0.78 H new ATOM 614 N GLN B 8 -5.434 -16.018 -3.873 1.00 0.64 N ATOM 615 CA GLN B 8 -5.100 -15.478 -5.184 1.00 0.69 C ATOM 616 C GLN B 8 -5.482 -14.006 -5.263 1.00 0.63 C ATOM 617 O GLN B 8 -4.734 -13.183 -5.795 1.00 0.67 O ATOM 618 CB GLN B 8 -5.818 -16.265 -6.281 1.00 0.82 C ATOM 619 CG GLN B 8 -5.004 -16.413 -7.557 1.00 1.18 C ATOM 620 CD GLN B 8 -4.346 -17.774 -7.674 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.402 -18.085 -6.949 1.00 2.16 O ATOM 622 NE2 GLN B 8 -4.844 -18.594 -8.593 1.00 2.22 N ATOM 0 H GLN B 8 -6.280 -16.588 -3.853 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.024 -15.570 -5.332 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.067 -17.256 -5.902 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.759 -15.768 -6.516 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.653 -16.252 -8.418 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.237 -15.639 -7.586 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -5.628 -18.294 -9.173 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -4.442 -19.523 -8.719 1.00 2.22 H new ATOM 631 N LYS B 9 -6.650 -13.684 -4.722 1.00 0.57 N ATOM 632 CA LYS B 9 -7.140 -12.312 -4.721 1.00 0.58 C ATOM 633 C LYS B 9 -6.195 -11.400 -3.948 1.00 0.50 C ATOM 634 O LYS B 9 -5.989 -10.244 -4.323 1.00 0.59 O ATOM 635 CB LYS B 9 -8.545 -12.251 -4.116 1.00 0.64 C ATOM 636 CG LYS B 9 -9.600 -11.725 -5.078 1.00 1.01 C ATOM 637 CD LYS B 9 -10.559 -12.822 -5.511 1.00 1.26 C ATOM 638 CE LYS B 9 -11.799 -12.857 -4.633 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.402 -14.217 -4.575 1.00 2.37 N ATOM 0 H LYS B 9 -7.276 -14.355 -4.278 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.184 -11.965 -5.753 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.833 -13.249 -3.785 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.523 -11.615 -3.231 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -10.159 -10.920 -4.601 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.113 -11.299 -5.955 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.851 -12.662 -6.549 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.054 -13.787 -5.467 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.539 -12.532 -3.625 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.535 -12.150 -5.016 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.245 -14.197 -3.966 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.674 -14.517 -5.533 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.709 -14.888 -4.185 1.00 2.37 H new ATOM 653 N ILE B 10 -5.620 -11.922 -2.869 1.00 0.41 N ATOM 654 CA ILE B 10 -4.700 -11.139 -2.056 1.00 0.38 C ATOM 655 C ILE B 10 -3.376 -10.925 -2.774 1.00 0.36 C ATOM 656 O ILE B 10 -2.838 -9.820 -2.772 1.00 0.37 O ATOM 657 CB ILE B 10 -4.422 -11.785 -0.689 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.033 -13.256 -0.837 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.630 -11.639 0.225 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.503 -13.867 0.442 1.00 1.11 C ATOM 0 H ILE B 10 -5.774 -12.875 -2.541 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.192 -10.180 -1.891 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.579 -11.263 -0.238 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.903 -13.823 -1.169 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.276 -13.348 -1.616 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.416 -12.102 1.188 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.850 -10.581 0.372 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.491 -12.129 -0.229 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.246 -14.912 0.267 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.615 -13.324 0.764 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.266 -13.806 1.218 1.00 1.11 H new ATOM 672 N ASP B 11 -2.852 -11.981 -3.392 1.00 0.39 N ATOM 673 CA ASP B 11 -1.588 -11.884 -4.117 1.00 0.47 C ATOM 674 C ASP B 11 -1.616 -10.680 -5.047 1.00 0.48 C ATOM 675 O ASP B 11 -0.606 -9.998 -5.247 1.00 0.52 O ATOM 676 CB ASP B 11 -1.331 -13.161 -4.918 1.00 0.58 C ATOM 677 CG ASP B 11 -0.751 -14.272 -4.065 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.920 -14.222 -2.828 1.00 1.45 O ATOM 679 OD2 ASP B 11 -0.127 -15.193 -4.633 1.00 1.51 O ATOM 0 H ASP B 11 -3.279 -12.907 -3.406 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.780 -11.760 -3.396 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.265 -13.500 -5.365 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.647 -12.941 -5.737 1.00 0.58 H new ATOM 684 N ASP B 12 -2.796 -10.408 -5.589 1.00 0.48 N ATOM 685 CA ASP B 12 -2.978 -9.273 -6.480 1.00 0.53 C ATOM 686 C ASP B 12 -2.814 -7.980 -5.696 1.00 0.49 C ATOM 687 O ASP B 12 -2.099 -7.069 -6.114 1.00 0.54 O ATOM 688 CB ASP B 12 -4.361 -9.320 -7.134 1.00 0.60 C ATOM 689 CG ASP B 12 -4.408 -8.552 -8.441 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.396 -8.561 -9.172 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.459 -7.943 -8.733 1.00 1.44 O ATOM 0 H ASP B 12 -3.640 -10.958 -5.427 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.225 -9.317 -7.267 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.639 -10.358 -7.315 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.099 -8.908 -6.446 1.00 0.60 H new ATOM 696 N ILE B 13 -3.466 -7.922 -4.542 1.00 0.43 N ATOM 697 CA ILE B 13 -3.384 -6.755 -3.680 1.00 0.44 C ATOM 698 C ILE B 13 -1.945 -6.527 -3.235 1.00 0.42 C ATOM 699 O ILE B 13 -1.436 -5.416 -3.310 1.00 0.45 O ATOM 700 CB ILE B 13 -4.281 -6.904 -2.434 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.704 -7.287 -2.844 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.286 -5.614 -1.625 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.611 -7.576 -1.669 1.00 0.50 C ATOM 0 H ILE B 13 -4.058 -8.671 -4.183 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.734 -5.900 -4.258 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.877 -7.700 -1.809 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.134 -6.478 -3.435 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.665 -8.166 -3.488 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.924 -5.736 -0.749 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.270 -5.381 -1.305 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.668 -4.800 -2.241 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.604 -7.841 -2.032 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.203 -8.405 -1.090 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.680 -6.691 -1.036 1.00 0.50 H new ATOM 715 N ASP B 14 -1.293 -7.595 -2.777 1.00 0.40 N ATOM 716 CA ASP B 14 0.093 -7.516 -2.324 1.00 0.43 C ATOM 717 C ASP B 14 0.961 -6.771 -3.333 1.00 0.46 C ATOM 718 O ASP B 14 1.905 -6.073 -2.960 1.00 0.48 O ATOM 719 CB ASP B 14 0.654 -8.921 -2.093 1.00 0.44 C ATOM 720 CG ASP B 14 1.554 -8.994 -0.876 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.444 -8.107 -0.001 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.370 -9.935 -0.796 1.00 1.13 O ATOM 0 H ASP B 14 -1.704 -8.526 -2.710 1.00 0.40 H new ATOM 0 HA ASP B 14 0.108 -6.963 -1.385 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.171 -9.623 -1.973 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.214 -9.235 -2.974 1.00 0.44 H new ATOM 727 N HIS B 15 0.629 -6.916 -4.611 1.00 0.47 N ATOM 728 CA HIS B 15 1.375 -6.250 -5.668 1.00 0.52 C ATOM 729 C HIS B 15 1.017 -4.771 -5.720 1.00 0.53 C ATOM 730 O HIS B 15 1.831 -3.935 -6.115 1.00 0.56 O ATOM 731 CB HIS B 15 1.079 -6.904 -7.019 1.00 0.56 C ATOM 732 CG HIS B 15 2.068 -6.547 -8.086 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.327 -6.055 -7.813 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.979 -6.615 -9.435 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.967 -5.835 -8.947 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.172 -6.167 -9.946 1.00 1.19 N ATOM 0 H HIS B 15 -0.150 -7.488 -4.938 1.00 0.47 H new ATOM 0 HA HIS B 15 2.439 -6.347 -5.452 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.066 -7.987 -6.894 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.082 -6.609 -7.346 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.127 -6.958 -10.004 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.971 -5.449 -9.041 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.406 -6.102 -10.937 1.00 1.19 H new ATOM 745 N GLU B 16 -0.208 -4.454 -5.316 1.00 0.52 N ATOM 746 CA GLU B 16 -0.678 -3.078 -5.317 1.00 0.56 C ATOM 747 C GLU B 16 -0.257 -2.359 -4.041 1.00 0.57 C ATOM 748 O GLU B 16 0.026 -1.162 -4.056 1.00 0.64 O ATOM 749 CB GLU B 16 -2.200 -3.036 -5.463 1.00 0.58 C ATOM 750 CG GLU B 16 -2.739 -4.012 -6.497 1.00 0.59 C ATOM 751 CD GLU B 16 -2.688 -3.456 -7.906 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.649 -2.868 -8.275 1.00 2.03 O ATOM 753 OE2 GLU B 16 -3.687 -3.607 -8.641 1.00 1.99 O ATOM 0 H GLU B 16 -0.892 -5.133 -4.984 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.225 -2.567 -6.167 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.656 -3.254 -4.497 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.503 -2.025 -5.737 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.163 -4.936 -6.454 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.769 -4.267 -6.248 1.00 0.59 H new ATOM 760 N ILE B 17 -0.212 -3.100 -2.941 1.00 0.53 N ATOM 761 CA ILE B 17 0.176 -2.543 -1.652 1.00 0.57 C ATOM 762 C ILE B 17 1.623 -2.067 -1.686 1.00 0.57 C ATOM 763 O ILE B 17 1.982 -1.079 -1.044 1.00 0.61 O ATOM 764 CB ILE B 17 0.019 -3.581 -0.523 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.370 -4.218 -0.573 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.261 -2.933 0.831 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.416 -5.617 -0.001 1.00 1.06 C ATOM 0 H ILE B 17 -0.441 -4.094 -2.917 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.484 -1.699 -1.453 1.00 0.57 H new ATOM 0 HB ILE B 17 0.762 -4.365 -0.667 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.070 -3.587 -0.025 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.710 -4.246 -1.608 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.146 -3.679 1.617 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.271 -2.524 0.863 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.460 -2.131 0.984 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.432 -6.005 -0.070 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.742 -6.263 -0.564 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.107 -5.593 1.044 1.00 1.06 H new ATOM 779 N ALA B 18 2.449 -2.784 -2.440 1.00 0.53 N ATOM 780 CA ALA B 18 3.863 -2.452 -2.566 1.00 0.55 C ATOM 781 C ALA B 18 4.074 -1.290 -3.530 1.00 0.55 C ATOM 782 O ALA B 18 4.937 -0.438 -3.311 1.00 0.57 O ATOM 783 CB ALA B 18 4.647 -3.671 -3.025 1.00 0.58 C ATOM 0 H ALA B 18 2.161 -3.603 -2.976 1.00 0.53 H new ATOM 0 HA ALA B 18 4.228 -2.143 -1.586 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.702 -3.412 -3.116 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.532 -4.473 -2.296 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.270 -4.003 -3.992 1.00 0.58 H new ATOM 789 N ASP B 19 3.286 -1.259 -4.602 1.00 0.55 N ATOM 790 CA ASP B 19 3.394 -0.201 -5.600 1.00 0.57 C ATOM 791 C ASP B 19 3.272 1.177 -4.955 1.00 0.55 C ATOM 792 O ASP B 19 4.045 2.086 -5.256 1.00 0.57 O ATOM 793 CB ASP B 19 2.315 -0.371 -6.672 1.00 0.61 C ATOM 794 CG ASP B 19 2.785 -1.222 -7.834 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.148 -2.395 -7.604 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.790 -0.717 -8.977 1.00 1.57 O ATOM 0 H ASP B 19 2.567 -1.954 -4.801 1.00 0.55 H new ATOM 0 HA ASP B 19 4.377 -0.277 -6.065 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.431 -0.827 -6.225 1.00 0.61 H new ATOM 0 HB3 ASP B 19 2.016 0.610 -7.041 1.00 0.61 H new ATOM 801 N LEU B 20 2.295 1.324 -4.066 1.00 0.52 N ATOM 802 CA LEU B 20 2.073 2.592 -3.380 1.00 0.52 C ATOM 803 C LEU B 20 3.228 2.917 -2.440 1.00 0.50 C ATOM 804 O LEU B 20 3.808 4.001 -2.505 1.00 0.50 O ATOM 805 CB LEU B 20 0.760 2.552 -2.597 1.00 0.57 C ATOM 806 CG LEU B 20 -0.420 1.907 -3.326 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.720 2.213 -2.600 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.491 2.383 -4.771 1.00 0.62 C ATOM 0 H LEU B 20 1.646 0.582 -3.804 1.00 0.52 H new ATOM 0 HA LEU B 20 2.014 3.375 -4.136 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.929 2.012 -1.665 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.486 3.572 -2.329 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.270 0.827 -3.332 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.551 1.748 -3.130 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.671 1.819 -1.585 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.871 3.292 -2.564 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.338 1.911 -5.269 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.616 3.466 -4.792 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.430 2.114 -5.288 1.00 0.62 H new ATOM 820 N GLN B 21 3.556 1.972 -1.562 1.00 0.51 N ATOM 821 CA GLN B 21 4.639 2.158 -0.601 1.00 0.52 C ATOM 822 C GLN B 21 5.908 2.657 -1.288 1.00 0.51 C ATOM 823 O GLN B 21 6.677 3.423 -0.708 1.00 0.51 O ATOM 824 CB GLN B 21 4.926 0.846 0.132 1.00 0.56 C ATOM 825 CG GLN B 21 5.843 1.010 1.334 1.00 0.88 C ATOM 826 CD GLN B 21 6.971 -0.003 1.349 1.00 1.31 C ATOM 827 OE1 GLN B 21 8.078 0.274 0.887 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.696 -1.187 1.884 1.00 1.93 N ATOM 0 H GLN B 21 3.086 1.069 -1.497 1.00 0.51 H new ATOM 0 HA GLN B 21 4.322 2.912 0.120 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.983 0.409 0.461 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.377 0.141 -0.566 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.263 2.016 1.331 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.258 0.911 2.249 1.00 0.88 H new ATOM 0 HE21 GLN B 21 5.765 -1.375 2.256 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.416 -1.908 1.923 1.00 1.93 H new ATOM 837 N ALA B 22 6.119 2.219 -2.524 1.00 0.52 N ATOM 838 CA ALA B 22 7.294 2.624 -3.286 1.00 0.55 C ATOM 839 C ALA B 22 7.183 4.075 -3.737 1.00 0.54 C ATOM 840 O ALA B 22 8.184 4.787 -3.827 1.00 0.62 O ATOM 841 CB ALA B 22 7.486 1.708 -4.486 1.00 0.60 C ATOM 0 H ALA B 22 5.493 1.584 -3.019 1.00 0.52 H new ATOM 0 HA ALA B 22 8.165 2.540 -2.636 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.367 2.022 -5.046 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.621 0.682 -4.143 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.608 1.763 -5.130 1.00 0.60 H new ATOM 847 N LYS B 23 5.960 4.508 -4.023 1.00 0.54 N ATOM 848 CA LYS B 23 5.717 5.877 -4.469 1.00 0.55 C ATOM 849 C LYS B 23 5.920 6.871 -3.329 1.00 0.49 C ATOM 850 O LYS B 23 6.349 8.003 -3.549 1.00 0.55 O ATOM 851 CB LYS B 23 4.299 6.008 -5.027 1.00 0.59 C ATOM 852 CG LYS B 23 4.172 5.566 -6.476 1.00 0.69 C ATOM 853 CD LYS B 23 2.851 4.856 -6.727 1.00 0.76 C ATOM 854 CE LYS B 23 1.666 5.766 -6.446 1.00 0.96 C ATOM 855 NZ LYS B 23 1.751 7.040 -7.212 1.00 1.43 N ATOM 0 H LYS B 23 5.121 3.932 -3.954 1.00 0.54 H new ATOM 0 HA LYS B 23 6.435 6.107 -5.256 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.620 5.415 -4.414 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.979 7.047 -4.943 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.250 6.434 -7.131 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.998 4.901 -6.729 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.811 4.514 -7.761 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.788 3.969 -6.096 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.742 5.249 -6.703 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.622 5.986 -5.379 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.836 7.532 -7.170 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.489 7.645 -6.799 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.988 6.834 -8.204 1.00 1.43 H new ATOM 869 N ARG B 24 5.606 6.443 -2.111 1.00 0.45 N ATOM 870 CA ARG B 24 5.751 7.299 -0.938 1.00 0.47 C ATOM 871 C ARG B 24 7.220 7.487 -0.569 1.00 0.52 C ATOM 872 O ARG B 24 7.648 8.590 -0.231 1.00 0.60 O ATOM 873 CB ARG B 24 4.988 6.702 0.247 1.00 0.55 C ATOM 874 CG ARG B 24 5.087 7.534 1.516 1.00 1.05 C ATOM 875 CD ARG B 24 3.741 7.650 2.214 1.00 1.09 C ATOM 876 NE ARG B 24 3.591 8.931 2.900 1.00 1.29 N ATOM 877 CZ ARG B 24 4.233 9.252 4.019 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.069 8.389 4.585 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.041 10.440 4.576 1.00 2.12 N ATOM 0 H ARG B 24 5.249 5.509 -1.910 1.00 0.45 H new ATOM 0 HA ARG B 24 5.334 8.276 -1.181 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.938 6.593 -0.025 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.371 5.701 0.448 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.811 7.081 2.193 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.458 8.529 1.272 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.942 7.534 1.482 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.634 6.838 2.934 1.00 1.09 H new ATOM 0 HE ARG B 24 2.956 9.620 2.497 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.222 7.474 4.161 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.559 8.641 5.444 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.401 11.107 4.146 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.534 10.686 5.435 1.00 2.12 H new ATOM 893 N THR B 25 7.987 6.403 -0.631 1.00 0.52 N ATOM 894 CA THR B 25 9.407 6.449 -0.297 1.00 0.60 C ATOM 895 C THR B 25 10.175 7.347 -1.261 1.00 0.61 C ATOM 896 O THR B 25 10.877 8.267 -0.839 1.00 0.67 O ATOM 897 CB THR B 25 10.004 5.044 -0.324 1.00 0.64 C ATOM 898 OG1 THR B 25 8.998 4.065 -0.143 1.00 0.70 O ATOM 899 CG2 THR B 25 11.059 4.822 0.738 1.00 0.75 C ATOM 0 H THR B 25 7.649 5.482 -0.909 1.00 0.52 H new ATOM 0 HA THR B 25 9.497 6.864 0.707 1.00 0.60 H new ATOM 0 HB THR B 25 10.472 4.949 -1.304 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.522 3.924 -0.988 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.442 3.804 0.663 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.876 5.529 0.592 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.620 4.973 1.724 1.00 0.75 H new ATOM 907 N ARG B 26 10.043 7.076 -2.556 1.00 0.61 N ATOM 908 CA ARG B 26 10.731 7.861 -3.576 1.00 0.68 C ATOM 909 C ARG B 26 10.507 9.349 -3.344 1.00 0.64 C ATOM 910 O ARG B 26 11.440 10.151 -3.416 1.00 0.71 O ATOM 911 CB ARG B 26 10.246 7.465 -4.972 1.00 0.72 C ATOM 912 CG ARG B 26 8.764 7.713 -5.196 1.00 0.67 C ATOM 913 CD ARG B 26 8.327 7.263 -6.580 1.00 1.10 C ATOM 914 NE ARG B 26 8.520 5.828 -6.776 1.00 1.56 N ATOM 915 CZ ARG B 26 7.995 5.141 -7.788 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.246 5.752 -8.697 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.221 3.838 -7.892 1.00 2.89 N ATOM 0 H ARG B 26 9.466 6.319 -2.924 1.00 0.61 H new ATOM 0 HA ARG B 26 11.799 7.655 -3.506 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.815 8.022 -5.716 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.457 6.408 -5.134 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.187 7.181 -4.440 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.549 8.774 -5.073 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.276 7.511 -6.726 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.892 7.811 -7.334 1.00 1.10 H new ATOM 0 HE ARG B 26 9.090 5.323 -6.098 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.070 6.754 -8.623 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.847 5.220 -9.470 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.797 3.363 -7.197 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.819 3.311 -8.667 1.00 2.89 H new ATOM 931 N LEU B 27 9.266 9.709 -3.048 1.00 0.57 N ATOM 932 CA LEU B 27 8.923 11.099 -2.787 1.00 0.55 C ATOM 933 C LEU B 27 9.670 11.601 -1.557 1.00 0.56 C ATOM 934 O LEU B 27 10.106 12.752 -1.507 1.00 0.61 O ATOM 935 CB LEU B 27 7.414 11.254 -2.589 1.00 0.51 C ATOM 936 CG LEU B 27 6.645 11.730 -3.823 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.984 13.178 -4.136 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.949 10.839 -5.019 1.00 1.34 C ATOM 0 H LEU B 27 8.482 9.060 -2.983 1.00 0.57 H new ATOM 0 HA LEU B 27 9.220 11.696 -3.649 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.004 10.295 -2.272 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.240 11.960 -1.777 1.00 0.51 H new ATOM 0 HG LEU B 27 5.578 11.665 -3.610 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.428 13.500 -5.017 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.715 13.806 -3.287 1.00 1.38 H new ATOM 0 HD13 LEU B 27 8.053 13.268 -4.329 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.393 11.193 -5.887 1.00 1.34 H new ATOM 0 HD22 LEU B 27 8.017 10.871 -5.234 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.655 9.814 -4.793 1.00 1.34 H new ATOM 950 N VAL B 28 9.832 10.723 -0.570 1.00 0.57 N ATOM 951 CA VAL B 28 10.543 11.081 0.649 1.00 0.63 C ATOM 952 C VAL B 28 11.994 11.402 0.333 1.00 0.73 C ATOM 953 O VAL B 28 12.548 12.383 0.830 1.00 0.79 O ATOM 954 CB VAL B 28 10.493 9.950 1.691 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.142 10.394 2.994 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.059 9.498 1.925 1.00 0.63 C ATOM 0 H VAL B 28 9.482 9.765 -0.592 1.00 0.57 H new ATOM 0 HA VAL B 28 10.049 11.957 1.068 1.00 0.63 H new ATOM 0 HB VAL B 28 11.056 9.101 1.304 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.097 9.581 3.718 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.183 10.659 2.810 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.611 11.261 3.388 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.046 8.698 2.665 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.467 10.338 2.289 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.635 9.134 0.989 1.00 0.63 H new ATOM 966 N GLN B 29 12.601 10.579 -0.517 1.00 0.80 N ATOM 967 CA GLN B 29 13.985 10.786 -0.920 1.00 0.92 C ATOM 968 C GLN B 29 14.162 12.209 -1.431 1.00 0.94 C ATOM 969 O GLN B 29 15.212 12.825 -1.249 1.00 1.02 O ATOM 970 CB GLN B 29 14.386 9.781 -2.003 1.00 1.05 C ATOM 971 CG GLN B 29 15.212 8.618 -1.477 1.00 1.34 C ATOM 972 CD GLN B 29 14.355 7.497 -0.921 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.959 6.584 -1.646 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.062 7.562 0.372 1.00 1.99 N ATOM 0 H GLN B 29 12.156 9.764 -0.939 1.00 0.80 H new ATOM 0 HA GLN B 29 14.631 10.632 -0.055 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.485 9.391 -2.477 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.954 10.299 -2.776 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.837 8.228 -2.281 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.884 8.978 -0.697 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.411 8.337 0.936 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.487 6.837 0.802 1.00 1.99 H new ATOM 983 N GLN B 30 13.109 12.730 -2.057 1.00 0.93 N ATOM 984 CA GLN B 30 13.126 14.087 -2.580 1.00 1.05 C ATOM 985 C GLN B 30 13.125 15.093 -1.434 1.00 1.03 C ATOM 986 O GLN B 30 13.700 16.176 -1.547 1.00 1.16 O ATOM 987 CB GLN B 30 11.918 14.324 -3.488 1.00 1.14 C ATOM 988 CG GLN B 30 11.812 13.326 -4.631 1.00 1.56 C ATOM 989 CD GLN B 30 11.794 13.995 -5.993 1.00 1.85 C ATOM 990 OE1 GLN B 30 12.803 14.020 -6.697 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.644 14.542 -6.368 1.00 2.39 N ATOM 0 H GLN B 30 12.234 12.229 -2.213 1.00 0.93 H new ATOM 0 HA GLN B 30 14.035 14.221 -3.166 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.009 14.276 -2.889 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.976 15.331 -3.900 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.652 12.633 -4.582 1.00 1.56 H new ATOM 0 HG3 GLN B 30 10.904 12.735 -4.509 1.00 1.56 H new ATOM 0 HE21 GLN B 30 9.833 14.497 -5.751 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.572 15.007 -7.273 1.00 2.39 H new ATOM 1000 N HIS B 31 12.484 14.724 -0.326 1.00 0.92 N ATOM 1001 CA HIS B 31 12.424 15.598 0.842 1.00 1.01 C ATOM 1002 C HIS B 31 12.532 14.791 2.135 1.00 1.11 C ATOM 1003 O HIS B 31 11.552 14.630 2.863 1.00 1.33 O ATOM 1004 CB HIS B 31 11.135 16.425 0.840 1.00 1.26 C ATOM 1005 CG HIS B 31 9.893 15.606 0.983 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.469 14.715 0.026 1.00 1.98 N ATOM 1007 CD2 HIS B 31 8.973 15.552 1.977 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.343 14.153 0.419 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.020 14.640 1.601 1.00 3.18 N ATOM 0 H HIS B 31 12.002 13.832 -0.214 1.00 0.92 H new ATOM 0 HA HIS B 31 13.273 16.280 0.790 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.177 17.149 1.654 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.080 16.993 -0.089 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.951 14.519 -0.852 1.00 1.98 H new ATOM 0 HD2 HIS B 31 8.988 16.121 2.895 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.779 13.417 -0.135 1.00 2.71 H new ATOM 1018 N PRO B 32 13.734 14.272 2.441 1.00 1.38 N ATOM 1019 CA PRO B 32 13.967 13.479 3.652 1.00 1.79 C ATOM 1020 C PRO B 32 13.888 14.323 4.919 1.00 1.86 C ATOM 1021 O PRO B 32 13.539 13.824 5.990 1.00 2.31 O ATOM 1022 CB PRO B 32 15.384 12.937 3.458 1.00 2.24 C ATOM 1023 CG PRO B 32 16.041 13.912 2.543 1.00 2.17 C ATOM 1024 CD PRO B 32 14.958 14.417 1.631 1.00 1.64 C ATOM 0 HA PRO B 32 13.215 12.701 3.780 1.00 1.79 H new ATOM 0 HB2 PRO B 32 15.914 12.866 4.408 1.00 2.24 H new ATOM 0 HB3 PRO B 32 15.369 11.936 3.026 1.00 2.24 H new ATOM 0 HG2 PRO B 32 16.492 14.731 3.104 1.00 2.17 H new ATOM 0 HG3 PRO B 32 16.840 13.436 1.974 1.00 2.17 H new ATOM 0 HD2 PRO B 32 15.128 15.454 1.341 1.00 1.64 H new ATOM 0 HD3 PRO B 32 14.903 13.834 0.712 1.00 1.64 H new ATOM 1032 N ARG B 33 14.215 15.605 4.791 1.00 2.06 N ATOM 1033 CA ARG B 33 14.182 16.520 5.926 1.00 2.26 C ATOM 1034 C ARG B 33 13.644 17.885 5.509 1.00 3.01 C ATOM 1035 O ARG B 33 12.965 18.530 6.337 1.00 3.62 O ATOM 1036 CB ARG B 33 15.580 16.672 6.527 1.00 2.19 C ATOM 1037 CG ARG B 33 16.160 15.369 7.058 1.00 2.87 C ATOM 1038 CD ARG B 33 17.458 15.005 6.355 1.00 3.48 C ATOM 1039 NE ARG B 33 18.131 13.878 6.997 1.00 4.18 N ATOM 1040 CZ ARG B 33 18.860 13.984 8.106 1.00 4.96 C ATOM 1041 NH1 ARG B 33 19.012 15.162 8.698 1.00 5.21 N ATOM 1042 NH2 ARG B 33 19.438 12.910 8.624 1.00 5.81 N ATOM 0 H ARG B 33 14.506 16.034 3.912 1.00 2.06 H new ATOM 0 HA ARG B 33 13.514 16.101 6.679 1.00 2.26 H new ATOM 0 HB2 ARG B 33 16.250 17.076 5.768 1.00 2.19 H new ATOM 0 HB3 ARG B 33 15.541 17.400 7.338 1.00 2.19 H new ATOM 0 HG2 ARG B 33 16.339 15.460 8.129 1.00 2.87 H new ATOM 0 HG3 ARG B 33 15.435 14.566 6.923 1.00 2.87 H new ATOM 0 HD2 ARG B 33 17.249 14.758 5.314 1.00 3.48 H new ATOM 0 HD3 ARG B 33 18.122 15.869 6.350 1.00 3.48 H new ATOM 0 HE ARG B 33 18.037 12.956 6.571 1.00 4.18 H new ATOM 0 HH11 ARG B 33 18.569 15.992 8.304 1.00 5.21 H new ATOM 0 HH12 ARG B 33 19.572 15.237 9.547 1.00 5.21 H new ATOM 0 HH21 ARG B 33 19.324 12.002 8.173 1.00 5.81 H new ATOM 0 HH22 ARG B 33 19.997 12.991 9.474 1.00 5.81 H new TER 1056 ARG B 33