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: A 1 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 8 GLN : amide:sc= -3.3! C(o=-3.3!,f=-5.8!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.431 X(o=-0.43,f=-0.12) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.196 K(o=0.2,f=-1) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.471 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.2) USER MOD Single : A 31 HIS : no HE2:sc= -6.58! C(o=-6.6!,f=-16!) USER MOD Single : B 1 CYS N :NH3+ 152:sc= 0.185 (180deg=0.044) USER MOD Single : B 1 CYS SG : rot 180:sc= 0.0998 USER MOD Single : B 5 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.017) USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 156:sc= -0.0362 (180deg=-0.116) USER MOD Single : B 15 HIS : no HE2:sc= 0.0254 K(o=0.025,f=-1.3) USER MOD Single : B 21 GLN : amide:sc= -0.0162 X(o=-0.016,f=-0.38) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.0262 USER MOD Single : B 29 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.57) USER MOD Single : B 30 GLN : amide:sc= -0.0658 X(o=-0.066,f=-0.083) USER MOD Single : B 31 HIS : no HE2:sc= -7.35! C(o=-7.3!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.951 23.271 2.098 1.00 4.71 N ATOM 2 CA CYS A 1 0.856 22.309 0.969 1.00 4.20 C ATOM 3 C CYS A 1 2.185 21.594 0.741 1.00 3.72 C ATOM 4 O CYS A 1 2.732 21.615 -0.362 1.00 4.32 O ATOM 5 CB CYS A 1 0.442 23.073 -0.290 1.00 4.04 C ATOM 6 SG CYS A 1 -0.695 22.167 -1.364 1.00 4.94 S ATOM 0 H1 CYS A 1 0.034 23.743 2.230 1.00 4.71 H new ATOM 0 H2 CYS A 1 1.207 22.761 2.968 1.00 4.71 H new ATOM 0 H3 CYS A 1 1.679 23.983 1.887 1.00 4.71 H new ATOM 0 HA CYS A 1 0.112 21.549 1.207 1.00 4.20 H new ATOM 0 HB2 CYS A 1 -0.025 24.012 0.005 1.00 4.04 H new ATOM 0 HB3 CYS A 1 1.337 23.327 -0.858 1.00 4.04 H new ATOM 0 HG CYS A 1 -0.987 22.896 -2.400 1.00 4.94 H new ATOM 12 N GLY A 2 2.698 20.961 1.791 1.00 3.04 N ATOM 13 CA GLY A 2 3.958 20.249 1.684 1.00 2.89 C ATOM 14 C GLY A 2 5.120 21.047 2.232 1.00 2.25 C ATOM 15 O GLY A 2 5.424 22.132 1.737 1.00 2.72 O ATOM 0 H GLY A 2 2.264 20.928 2.713 1.00 3.04 H new ATOM 0 HA2 GLY A 2 3.885 19.304 2.221 1.00 2.89 H new ATOM 0 HA3 GLY A 2 4.148 20.007 0.638 1.00 2.89 H new ATOM 19 N GLY A 3 5.783 20.508 3.252 1.00 1.84 N ATOM 20 CA GLY A 3 6.920 21.194 3.838 1.00 1.56 C ATOM 21 C GLY A 3 7.931 21.617 2.791 1.00 1.41 C ATOM 22 O GLY A 3 8.675 22.579 2.984 1.00 1.64 O ATOM 0 H GLY A 3 5.554 19.612 3.681 1.00 1.84 H new ATOM 0 HA2 GLY A 3 6.572 22.072 4.382 1.00 1.56 H new ATOM 0 HA3 GLY A 3 7.403 20.540 4.564 1.00 1.56 H new ATOM 26 N ASP A 4 7.950 20.895 1.675 1.00 1.16 N ATOM 27 CA ASP A 4 8.866 21.193 0.582 1.00 1.32 C ATOM 28 C ASP A 4 8.161 21.085 -0.771 1.00 1.31 C ATOM 29 O ASP A 4 8.808 21.016 -1.816 1.00 1.72 O ATOM 30 CB ASP A 4 10.053 20.236 0.618 1.00 1.55 C ATOM 31 CG ASP A 4 11.101 20.650 1.634 1.00 2.07 C ATOM 32 OD1 ASP A 4 10.724 20.951 2.786 1.00 2.50 O ATOM 33 OD2 ASP A 4 12.298 20.672 1.277 1.00 2.71 O ATOM 0 H ASP A 4 7.339 20.097 1.505 1.00 1.16 H new ATOM 0 HA ASP A 4 9.219 22.217 0.708 1.00 1.32 H new ATOM 0 HB2 ASP A 4 9.700 19.232 0.854 1.00 1.55 H new ATOM 0 HB3 ASP A 4 10.509 20.190 -0.371 1.00 1.55 H new ATOM 38 N ASN A 5 6.832 21.045 -0.739 1.00 1.09 N ATOM 39 CA ASN A 5 6.030 20.914 -1.954 1.00 1.25 C ATOM 40 C ASN A 5 6.162 19.502 -2.505 1.00 1.13 C ATOM 41 O ASN A 5 5.934 19.249 -3.688 1.00 1.48 O ATOM 42 CB ASN A 5 6.457 21.942 -3.006 1.00 1.53 C ATOM 43 CG ASN A 5 5.311 22.836 -3.440 1.00 2.03 C ATOM 44 OD1 ASN A 5 5.485 24.040 -3.628 1.00 2.64 O ATOM 45 ND2 ASN A 5 4.130 22.250 -3.600 1.00 2.27 N ATOM 0 H ASN A 5 6.284 21.102 0.120 1.00 1.09 H new ATOM 0 HA ASN A 5 4.986 21.105 -1.705 1.00 1.25 H new ATOM 0 HB2 ASN A 5 7.262 22.557 -2.603 1.00 1.53 H new ATOM 0 HB3 ASN A 5 6.858 21.422 -3.876 1.00 1.53 H new ATOM 0 HD21 ASN A 5 3.322 22.801 -3.890 1.00 2.27 H new ATOM 0 HD22 ASN A 5 4.031 21.249 -3.433 1.00 2.27 H new ATOM 52 N ILE A 6 6.541 18.591 -1.619 1.00 0.80 N ATOM 53 CA ILE A 6 6.724 17.191 -1.956 1.00 0.71 C ATOM 54 C ILE A 6 6.187 16.336 -0.823 1.00 0.63 C ATOM 55 O ILE A 6 5.404 15.409 -1.032 1.00 0.60 O ATOM 56 CB ILE A 6 8.212 16.863 -2.170 1.00 0.75 C ATOM 57 CG1 ILE A 6 8.896 17.979 -2.963 1.00 1.10 C ATOM 58 CG2 ILE A 6 8.365 15.528 -2.876 1.00 1.03 C ATOM 59 CD1 ILE A 6 10.405 17.955 -2.863 1.00 1.80 C ATOM 0 H ILE A 6 6.731 18.807 -0.640 1.00 0.80 H new ATOM 0 HA ILE A 6 6.187 16.984 -2.882 1.00 0.71 H new ATOM 0 HB ILE A 6 8.696 16.790 -1.196 1.00 0.75 H new ATOM 0 HG12 ILE A 6 8.608 17.897 -4.011 1.00 1.10 H new ATOM 0 HG13 ILE A 6 8.532 18.943 -2.606 1.00 1.10 H new ATOM 0 HG21 ILE A 6 9.424 15.311 -3.019 1.00 1.03 H new ATOM 0 HG22 ILE A 6 7.913 14.742 -2.271 1.00 1.03 H new ATOM 0 HG23 ILE A 6 7.869 15.570 -3.846 1.00 1.03 H new ATOM 0 HD11 ILE A 6 10.822 18.774 -3.450 1.00 1.80 H new ATOM 0 HD12 ILE A 6 10.702 18.067 -1.820 1.00 1.80 H new ATOM 0 HD13 ILE A 6 10.780 17.006 -3.247 1.00 1.80 H new ATOM 71 N GLU A 7 6.606 16.687 0.387 1.00 0.66 N ATOM 72 CA GLU A 7 6.172 16.000 1.594 1.00 0.63 C ATOM 73 C GLU A 7 4.651 15.869 1.616 1.00 0.59 C ATOM 74 O GLU A 7 4.102 14.947 2.218 1.00 0.56 O ATOM 75 CB GLU A 7 6.657 16.766 2.827 1.00 0.76 C ATOM 76 CG GLU A 7 7.330 15.884 3.865 1.00 0.78 C ATOM 77 CD GLU A 7 8.535 16.548 4.503 1.00 1.41 C ATOM 78 OE1 GLU A 7 9.203 17.351 3.816 1.00 1.96 O ATOM 79 OE2 GLU A 7 8.813 16.265 5.687 1.00 2.15 O ATOM 0 H GLU A 7 7.255 17.455 0.557 1.00 0.66 H new ATOM 0 HA GLU A 7 6.602 14.999 1.605 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.357 17.540 2.512 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.808 17.272 3.287 1.00 0.76 H new ATOM 0 HG2 GLU A 7 6.609 15.627 4.641 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.640 14.950 3.396 1.00 0.78 H new ATOM 86 N GLN A 8 3.977 16.798 0.943 1.00 0.64 N ATOM 87 CA GLN A 8 2.523 16.788 0.865 1.00 0.64 C ATOM 88 C GLN A 8 2.060 15.748 -0.149 1.00 0.58 C ATOM 89 O GLN A 8 1.085 15.029 0.078 1.00 0.60 O ATOM 90 CB GLN A 8 2.010 18.183 0.482 1.00 0.74 C ATOM 91 CG GLN A 8 0.610 18.193 -0.118 1.00 1.08 C ATOM 92 CD GLN A 8 0.614 17.916 -1.609 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.365 16.793 -2.045 1.00 2.21 O ATOM 94 NE2 GLN A 8 0.896 18.945 -2.401 1.00 2.21 N ATOM 0 H GLN A 8 4.419 17.569 0.443 1.00 0.64 H new ATOM 0 HA GLN A 8 2.115 16.523 1.840 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.017 18.816 1.369 1.00 0.74 H new ATOM 0 HB3 GLN A 8 2.702 18.628 -0.233 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.003 17.445 0.385 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.146 19.162 0.067 1.00 1.08 H new ATOM 0 HE21 GLN A 8 1.097 19.860 -1.997 1.00 2.21 H new ATOM 0 HE22 GLN A 8 0.912 18.820 -3.413 1.00 2.21 H new ATOM 103 N LYS A 9 2.775 15.671 -1.266 1.00 0.56 N ATOM 104 CA LYS A 9 2.450 14.718 -2.319 1.00 0.54 C ATOM 105 C LYS A 9 2.521 13.289 -1.793 1.00 0.47 C ATOM 106 O LYS A 9 1.691 12.448 -2.139 1.00 0.52 O ATOM 107 CB LYS A 9 3.404 14.890 -3.504 1.00 0.59 C ATOM 108 CG LYS A 9 2.784 15.622 -4.683 1.00 0.86 C ATOM 109 CD LYS A 9 2.740 14.746 -5.926 1.00 1.16 C ATOM 110 CE LYS A 9 2.990 15.556 -7.189 1.00 1.65 C ATOM 111 NZ LYS A 9 2.113 15.120 -8.310 1.00 2.42 N ATOM 0 H LYS A 9 3.585 16.259 -1.465 1.00 0.56 H new ATOM 0 HA LYS A 9 1.431 14.913 -2.654 1.00 0.54 H new ATOM 0 HB2 LYS A 9 4.287 15.435 -3.172 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.741 13.907 -3.834 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.774 15.939 -4.425 1.00 0.86 H new ATOM 0 HG3 LYS A 9 3.357 16.525 -4.894 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.489 13.958 -5.844 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.768 14.256 -5.993 1.00 1.16 H new ATOM 0 HE2 LYS A 9 2.818 16.612 -6.983 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.034 15.455 -7.484 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.314 15.696 -9.152 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.295 14.119 -8.524 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.116 15.240 -8.038 1.00 2.42 H new ATOM 125 N ILE A 10 3.516 13.022 -0.955 1.00 0.42 N ATOM 126 CA ILE A 10 3.686 11.693 -0.384 1.00 0.38 C ATOM 127 C ILE A 10 2.579 11.377 0.611 1.00 0.38 C ATOM 128 O ILE A 10 2.037 10.275 0.610 1.00 0.38 O ATOM 129 CB ILE A 10 5.043 11.527 0.319 1.00 0.40 C ATOM 130 CG1 ILE A 10 5.309 12.681 1.286 1.00 0.44 C ATOM 131 CG2 ILE A 10 6.162 11.415 -0.703 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.518 12.459 2.168 1.00 0.95 C ATOM 0 H ILE A 10 4.213 13.704 -0.658 1.00 0.42 H new ATOM 0 HA ILE A 10 3.641 10.997 -1.222 1.00 0.38 H new ATOM 0 HB ILE A 10 5.011 10.605 0.900 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.449 13.599 0.715 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.431 12.828 1.915 1.00 0.44 H new ATOM 0 HG21 ILE A 10 7.115 11.298 -0.187 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.986 10.549 -1.342 1.00 0.46 H new ATOM 0 HG23 ILE A 10 6.188 12.317 -1.314 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.648 13.316 2.829 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.372 11.559 2.765 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.406 12.342 1.546 1.00 0.95 H new ATOM 144 N ASP A 11 2.240 12.348 1.455 1.00 0.41 N ATOM 145 CA ASP A 11 1.186 12.156 2.446 1.00 0.46 C ATOM 146 C ASP A 11 -0.057 11.580 1.778 1.00 0.46 C ATOM 147 O ASP A 11 -0.779 10.767 2.360 1.00 0.50 O ATOM 148 CB ASP A 11 0.849 13.481 3.132 1.00 0.54 C ATOM 149 CG ASP A 11 1.664 13.704 4.391 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.208 13.285 5.475 1.00 1.48 O ATOM 151 OD2 ASP A 11 2.758 14.298 4.291 1.00 1.32 O ATOM 0 H ASP A 11 2.677 13.270 1.473 1.00 0.41 H new ATOM 0 HA ASP A 11 1.541 11.455 3.202 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.027 14.302 2.437 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.212 13.498 3.381 1.00 0.54 H new ATOM 156 N ASP A 12 -0.277 11.992 0.536 1.00 0.46 N ATOM 157 CA ASP A 12 -1.413 11.506 -0.233 1.00 0.51 C ATOM 158 C ASP A 12 -1.222 10.030 -0.534 1.00 0.48 C ATOM 159 O ASP A 12 -2.122 9.215 -0.324 1.00 0.52 O ATOM 160 CB ASP A 12 -1.557 12.298 -1.536 1.00 0.56 C ATOM 161 CG ASP A 12 -2.511 13.467 -1.399 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.684 13.962 -0.265 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.086 13.888 -2.424 1.00 1.41 O ATOM 0 H ASP A 12 0.315 12.660 0.042 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.324 11.642 0.351 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -0.578 12.666 -1.845 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.911 11.634 -2.324 1.00 0.56 H new ATOM 168 N ILE A 13 -0.029 9.691 -1.006 1.00 0.43 N ATOM 169 CA ILE A 13 0.302 8.311 -1.317 1.00 0.44 C ATOM 170 C ILE A 13 0.175 7.447 -0.069 1.00 0.44 C ATOM 171 O ILE A 13 -0.430 6.381 -0.106 1.00 0.47 O ATOM 172 CB ILE A 13 1.734 8.189 -1.876 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.936 9.162 -3.039 1.00 0.44 C ATOM 174 CG2 ILE A 13 2.012 6.757 -2.315 1.00 0.48 C ATOM 175 CD1 ILE A 13 3.279 9.023 -3.722 1.00 0.47 C ATOM 0 H ILE A 13 0.725 10.356 -1.181 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.398 7.967 -2.078 1.00 0.44 H new ATOM 0 HB ILE A 13 2.440 8.448 -1.087 1.00 0.42 H new ATOM 0 HG12 ILE A 13 1.147 9.005 -3.774 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.830 10.182 -2.670 1.00 0.44 H new ATOM 0 HG21 ILE A 13 3.027 6.687 -2.707 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.906 6.088 -1.461 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.302 6.470 -3.091 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.350 9.745 -4.536 1.00 0.47 H new ATOM 0 HD12 ILE A 13 4.075 9.210 -3.001 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.381 8.014 -4.122 1.00 0.47 H new ATOM 187 N ASP A 14 0.742 7.923 1.038 1.00 0.43 N ATOM 188 CA ASP A 14 0.687 7.198 2.305 1.00 0.47 C ATOM 189 C ASP A 14 -0.736 6.746 2.614 1.00 0.51 C ATOM 190 O ASP A 14 -0.947 5.695 3.220 1.00 0.55 O ATOM 191 CB ASP A 14 1.210 8.077 3.442 1.00 0.49 C ATOM 192 CG ASP A 14 2.004 7.289 4.465 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.720 6.348 4.064 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.907 7.611 5.667 1.00 1.26 O ATOM 0 H ASP A 14 1.245 8.809 1.083 1.00 0.43 H new ATOM 0 HA ASP A 14 1.319 6.314 2.215 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.838 8.866 3.028 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.370 8.565 3.936 1.00 0.49 H new ATOM 199 N HIS A 15 -1.709 7.541 2.185 1.00 0.51 N ATOM 200 CA HIS A 15 -3.109 7.216 2.408 1.00 0.56 C ATOM 201 C HIS A 15 -3.552 6.110 1.461 1.00 0.57 C ATOM 202 O HIS A 15 -4.451 5.328 1.773 1.00 0.62 O ATOM 203 CB HIS A 15 -3.981 8.455 2.205 1.00 0.59 C ATOM 204 CG HIS A 15 -5.267 8.413 2.967 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.786 7.254 3.506 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.143 9.397 3.284 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.924 7.526 4.119 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.163 8.818 3.999 1.00 1.11 N ATOM 0 H HIS A 15 -1.553 8.414 1.681 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.223 6.869 3.435 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.418 9.338 2.507 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.201 8.564 1.143 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.358 6.331 3.441 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.056 10.441 3.023 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.552 6.812 4.631 1.00 1.04 H new ATOM 217 N GLU A 16 -2.912 6.052 0.298 1.00 0.54 N ATOM 218 CA GLU A 16 -3.237 5.046 -0.701 1.00 0.57 C ATOM 219 C GLU A 16 -2.489 3.745 -0.431 1.00 0.57 C ATOM 220 O GLU A 16 -3.004 2.657 -0.685 1.00 0.63 O ATOM 221 CB GLU A 16 -2.900 5.562 -2.101 1.00 0.56 C ATOM 222 CG GLU A 16 -3.315 7.005 -2.333 1.00 0.57 C ATOM 223 CD GLU A 16 -2.660 7.613 -3.557 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.241 6.844 -4.449 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.566 8.856 -3.626 1.00 2.07 O ATOM 0 H GLU A 16 -2.165 6.691 0.026 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.307 4.845 -0.642 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -1.826 5.471 -2.264 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.390 4.928 -2.840 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.398 7.054 -2.444 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.057 7.598 -1.456 1.00 0.57 H new ATOM 232 N ILE A 17 -1.271 3.868 0.087 1.00 0.54 N ATOM 233 CA ILE A 17 -0.446 2.706 0.395 1.00 0.57 C ATOM 234 C ILE A 17 -1.083 1.869 1.499 1.00 0.59 C ATOM 235 O ILE A 17 -0.953 0.646 1.521 1.00 0.62 O ATOM 236 CB ILE A 17 0.968 3.126 0.841 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.562 4.132 -0.145 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.871 1.906 0.962 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.566 5.072 0.483 1.00 0.94 C ATOM 0 H ILE A 17 -0.833 4.764 0.303 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.371 2.114 -0.517 1.00 0.57 H new ATOM 0 HB ILE A 17 0.895 3.602 1.819 1.00 0.59 H new ATOM 0 HG12 ILE A 17 2.044 3.590 -0.959 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.755 4.717 -0.585 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.866 2.220 1.278 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.456 1.218 1.699 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.938 1.406 -0.004 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.946 5.757 -0.275 1.00 0.94 H new ATOM 0 HD12 ILE A 17 2.084 5.641 1.278 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.393 4.496 0.899 1.00 0.94 H new ATOM 251 N ALA A 18 -1.770 2.546 2.414 1.00 0.58 N ATOM 252 CA ALA A 18 -2.430 1.877 3.529 1.00 0.61 C ATOM 253 C ALA A 18 -3.765 1.278 3.100 1.00 0.62 C ATOM 254 O ALA A 18 -4.147 0.201 3.560 1.00 0.66 O ATOM 255 CB ALA A 18 -2.630 2.852 4.681 1.00 0.65 C ATOM 0 H ALA A 18 -1.884 3.560 2.405 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.790 1.061 3.863 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.124 2.342 5.508 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.662 3.227 5.012 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.248 3.686 4.349 1.00 0.65 H new ATOM 261 N ASP A 19 -4.472 1.978 2.218 1.00 0.61 N ATOM 262 CA ASP A 19 -5.765 1.509 1.731 1.00 0.64 C ATOM 263 C ASP A 19 -5.650 0.098 1.165 1.00 0.61 C ATOM 264 O ASP A 19 -6.474 -0.770 1.459 1.00 0.66 O ATOM 265 CB ASP A 19 -6.306 2.459 0.660 1.00 0.66 C ATOM 266 CG ASP A 19 -7.811 2.624 0.743 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.310 2.985 1.830 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.490 2.393 -0.280 1.00 1.64 O ATOM 0 H ASP A 19 -4.172 2.871 1.826 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.458 1.490 2.572 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.830 3.433 0.768 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.038 2.081 -0.327 1.00 0.66 H new ATOM 273 N LEU A 20 -4.620 -0.126 0.357 1.00 0.56 N ATOM 274 CA LEU A 20 -4.393 -1.433 -0.246 1.00 0.54 C ATOM 275 C LEU A 20 -4.017 -2.460 0.815 1.00 0.52 C ATOM 276 O LEU A 20 -4.596 -3.545 0.877 1.00 0.50 O ATOM 277 CB LEU A 20 -3.295 -1.349 -1.307 1.00 0.58 C ATOM 278 CG LEU A 20 -3.355 -0.119 -2.218 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.482 -0.328 -3.445 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.791 0.184 -2.630 1.00 0.62 C ATOM 0 H LEU A 20 -3.929 0.581 0.105 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.320 -1.751 -0.723 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.327 -1.362 -0.806 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.344 -2.243 -1.928 1.00 0.58 H new ATOM 0 HG LEU A 20 -2.976 0.737 -1.661 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.534 0.554 -4.083 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.450 -0.490 -3.134 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.835 -1.198 -3.999 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.807 1.062 -3.276 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.203 -0.670 -3.168 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.391 0.377 -1.741 1.00 0.62 H new ATOM 292 N GLN A 21 -3.040 -2.111 1.649 1.00 0.54 N ATOM 293 CA GLN A 21 -2.582 -3.001 2.710 1.00 0.55 C ATOM 294 C GLN A 21 -3.753 -3.499 3.554 1.00 0.53 C ATOM 295 O GLN A 21 -3.742 -4.628 4.045 1.00 0.53 O ATOM 296 CB GLN A 21 -1.565 -2.285 3.601 1.00 0.60 C ATOM 297 CG GLN A 21 -0.550 -3.218 4.240 1.00 0.87 C ATOM 298 CD GLN A 21 -0.804 -3.434 5.719 1.00 1.25 C ATOM 299 OE1 GLN A 21 -1.945 -3.619 6.145 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.261 -3.411 6.512 1.00 1.74 N ATOM 0 H GLN A 21 -2.551 -1.217 1.609 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.105 -3.863 2.243 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.037 -1.539 3.007 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.097 -1.749 4.386 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.573 -4.180 3.727 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.451 -2.808 4.103 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.188 -3.254 6.116 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.152 -3.550 7.517 1.00 1.74 H new ATOM 309 N ALA A 22 -4.762 -2.650 3.715 1.00 0.55 N ATOM 310 CA ALA A 22 -5.940 -3.004 4.495 1.00 0.57 C ATOM 311 C ALA A 22 -6.782 -4.045 3.767 1.00 0.55 C ATOM 312 O ALA A 22 -7.380 -4.922 4.391 1.00 0.65 O ATOM 313 CB ALA A 22 -6.771 -1.765 4.790 1.00 0.65 C ATOM 0 H ALA A 22 -4.787 -1.712 3.315 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.606 -3.436 5.439 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.648 -2.045 5.374 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.172 -1.051 5.356 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.090 -1.309 3.853 1.00 0.65 H new ATOM 319 N LYS A 23 -6.823 -3.943 2.443 1.00 0.53 N ATOM 320 CA LYS A 23 -7.590 -4.877 1.627 1.00 0.55 C ATOM 321 C LYS A 23 -7.001 -6.282 1.705 1.00 0.50 C ATOM 322 O LYS A 23 -7.728 -7.274 1.652 1.00 0.57 O ATOM 323 CB LYS A 23 -7.627 -4.404 0.173 1.00 0.61 C ATOM 324 CG LYS A 23 -8.435 -3.133 -0.033 1.00 0.70 C ATOM 325 CD LYS A 23 -7.781 -2.213 -1.052 1.00 0.79 C ATOM 326 CE LYS A 23 -8.807 -1.597 -1.989 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.181 -2.523 -3.093 1.00 1.53 N ATOM 0 H LYS A 23 -6.334 -3.223 1.912 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.607 -4.910 2.017 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.607 -4.236 -0.172 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.047 -5.196 -0.447 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.440 -3.390 -0.367 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.539 -2.609 0.917 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.239 -1.422 -0.534 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.048 -2.774 -1.632 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.699 -1.328 -1.423 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.406 -0.675 -2.410 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.882 -2.064 -3.709 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -8.335 -2.760 -3.649 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.588 -3.393 -2.694 1.00 1.53 H new ATOM 341 N ARG A 24 -5.680 -6.359 1.828 1.00 0.46 N ATOM 342 CA ARG A 24 -4.995 -7.644 1.912 1.00 0.50 C ATOM 343 C ARG A 24 -5.252 -8.317 3.257 1.00 0.52 C ATOM 344 O ARG A 24 -5.529 -9.515 3.319 1.00 0.60 O ATOM 345 CB ARG A 24 -3.490 -7.456 1.705 1.00 0.61 C ATOM 346 CG ARG A 24 -2.998 -7.939 0.352 1.00 1.15 C ATOM 347 CD ARG A 24 -1.536 -8.353 0.402 1.00 1.41 C ATOM 348 NE ARG A 24 -1.345 -9.743 -0.003 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.372 -10.527 0.459 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.512 -10.063 1.334 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.281 -11.782 0.039 1.00 2.74 N ATOM 0 H ARG A 24 -5.063 -5.548 1.872 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.389 -8.287 1.125 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.246 -6.399 1.815 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.954 -7.991 2.489 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.605 -8.783 0.024 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.127 -7.148 -0.386 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.953 -7.702 -0.250 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.155 -8.215 1.414 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.997 -10.138 -0.681 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.450 -9.098 1.659 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.253 -10.671 1.682 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.955 -12.144 -0.636 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.463 -12.385 0.391 1.00 2.74 H new ATOM 365 N THR A 25 -5.157 -7.541 4.330 1.00 0.53 N ATOM 366 CA THR A 25 -5.374 -8.062 5.674 1.00 0.60 C ATOM 367 C THR A 25 -6.783 -8.618 5.823 1.00 0.59 C ATOM 368 O THR A 25 -6.967 -9.780 6.184 1.00 0.67 O ATOM 369 CB THR A 25 -5.140 -6.966 6.713 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.369 -5.911 6.168 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.431 -7.460 7.956 1.00 0.81 C ATOM 0 H THR A 25 -4.931 -6.547 4.295 1.00 0.53 H new ATOM 0 HA THR A 25 -4.662 -8.871 5.839 1.00 0.60 H new ATOM 0 HB THR A 25 -6.135 -6.621 6.995 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.232 -5.220 6.849 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.297 -6.632 8.652 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.028 -8.239 8.430 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.457 -7.866 7.682 1.00 0.81 H new ATOM 379 N ARG A 26 -7.779 -7.780 5.543 1.00 0.56 N ATOM 380 CA ARG A 26 -9.172 -8.196 5.648 1.00 0.61 C ATOM 381 C ARG A 26 -9.395 -9.502 4.894 1.00 0.58 C ATOM 382 O ARG A 26 -10.091 -10.402 5.369 1.00 0.65 O ATOM 383 CB ARG A 26 -10.105 -7.104 5.113 1.00 0.64 C ATOM 384 CG ARG A 26 -9.905 -6.787 3.640 1.00 0.59 C ATOM 385 CD ARG A 26 -11.069 -5.983 3.081 1.00 1.02 C ATOM 386 NE ARG A 26 -10.758 -4.558 2.987 1.00 1.36 N ATOM 387 CZ ARG A 26 -10.875 -3.703 4.002 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.298 -4.119 5.189 1.00 2.38 N ATOM 389 NH2 ARG A 26 -10.567 -2.425 3.828 1.00 2.54 N ATOM 0 H ARG A 26 -7.647 -6.814 5.243 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.403 -8.358 6.701 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.138 -7.414 5.270 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.953 -6.194 5.694 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.979 -6.227 3.509 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.799 -7.715 3.078 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.330 -6.363 2.093 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.943 -6.122 3.717 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.432 -4.196 2.091 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.537 -5.101 5.330 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -11.384 -3.457 5.960 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.241 -2.098 2.918 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -10.656 -1.769 4.604 1.00 2.54 H new ATOM 403 N LEU A 27 -8.777 -9.607 3.723 1.00 0.51 N ATOM 404 CA LEU A 27 -8.889 -10.809 2.914 1.00 0.51 C ATOM 405 C LEU A 27 -8.252 -11.984 3.641 1.00 0.53 C ATOM 406 O LEU A 27 -8.764 -13.102 3.603 1.00 0.59 O ATOM 407 CB LEU A 27 -8.222 -10.603 1.554 1.00 0.47 C ATOM 408 CG LEU A 27 -9.073 -9.863 0.520 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.219 -9.425 -0.660 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.224 -10.739 0.051 1.00 1.35 C ATOM 0 H LEU A 27 -8.195 -8.875 3.316 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.945 -11.024 2.750 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.294 -10.050 1.702 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.951 -11.578 1.148 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.489 -8.973 0.991 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -8.842 -8.900 -1.385 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.430 -8.759 -0.311 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.773 -10.301 -1.131 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.818 -10.196 -0.684 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.828 -11.648 -0.402 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.852 -11.002 0.903 1.00 1.35 H new ATOM 422 N VAL A 28 -7.139 -11.718 4.322 1.00 0.54 N ATOM 423 CA VAL A 28 -6.446 -12.756 5.075 1.00 0.62 C ATOM 424 C VAL A 28 -7.332 -13.263 6.199 1.00 0.72 C ATOM 425 O VAL A 28 -7.468 -14.469 6.405 1.00 0.79 O ATOM 426 CB VAL A 28 -5.125 -12.244 5.672 1.00 0.65 C ATOM 427 CG1 VAL A 28 -4.354 -13.384 6.322 1.00 0.77 C ATOM 428 CG2 VAL A 28 -4.281 -11.557 4.607 1.00 0.62 C ATOM 0 H VAL A 28 -6.702 -10.798 4.367 1.00 0.54 H new ATOM 0 HA VAL A 28 -6.219 -13.564 4.380 1.00 0.62 H new ATOM 0 HB VAL A 28 -5.360 -11.509 6.442 1.00 0.65 H new ATOM 0 HG11 VAL A 28 -3.422 -13.002 6.739 1.00 0.77 H new ATOM 0 HG12 VAL A 28 -4.955 -13.822 7.119 1.00 0.77 H new ATOM 0 HG13 VAL A 28 -4.132 -14.146 5.575 1.00 0.77 H new ATOM 0 HG21 VAL A 28 -3.351 -11.203 5.052 1.00 0.62 H new ATOM 0 HG22 VAL A 28 -4.055 -12.265 3.809 1.00 0.62 H new ATOM 0 HG23 VAL A 28 -4.832 -10.711 4.196 1.00 0.62 H new ATOM 438 N GLN A 29 -7.951 -12.329 6.917 1.00 0.76 N ATOM 439 CA GLN A 29 -8.846 -12.677 8.013 1.00 0.87 C ATOM 440 C GLN A 29 -9.877 -13.690 7.534 1.00 0.87 C ATOM 441 O GLN A 29 -10.349 -14.529 8.303 1.00 0.97 O ATOM 442 CB GLN A 29 -9.545 -11.427 8.550 1.00 0.95 C ATOM 443 CG GLN A 29 -8.628 -10.509 9.342 1.00 1.50 C ATOM 444 CD GLN A 29 -9.358 -9.313 9.921 1.00 1.68 C ATOM 445 OE1 GLN A 29 -10.283 -9.463 10.719 1.00 2.23 O ATOM 446 NE2 GLN A 29 -8.944 -8.117 9.521 1.00 2.15 N ATOM 0 H GLN A 29 -7.848 -11.327 6.758 1.00 0.76 H new ATOM 0 HA GLN A 29 -8.260 -13.117 8.820 1.00 0.87 H new ATOM 0 HB2 GLN A 29 -9.968 -10.870 7.714 1.00 0.95 H new ATOM 0 HB3 GLN A 29 -10.377 -11.731 9.185 1.00 0.95 H new ATOM 0 HG2 GLN A 29 -8.165 -11.074 10.151 1.00 1.50 H new ATOM 0 HG3 GLN A 29 -7.823 -10.160 8.696 1.00 1.50 H new ATOM 0 HE21 GLN A 29 -8.173 -8.040 8.858 1.00 2.15 H new ATOM 0 HE22 GLN A 29 -9.397 -7.275 9.877 1.00 2.15 H new ATOM 455 N GLN A 30 -10.209 -13.610 6.249 1.00 0.83 N ATOM 456 CA GLN A 30 -11.167 -14.525 5.647 1.00 0.93 C ATOM 457 C GLN A 30 -10.546 -15.908 5.478 1.00 0.96 C ATOM 458 O GLN A 30 -11.230 -16.924 5.591 1.00 1.09 O ATOM 459 CB GLN A 30 -11.633 -13.989 4.291 1.00 0.98 C ATOM 460 CG GLN A 30 -13.145 -13.963 4.133 1.00 1.46 C ATOM 461 CD GLN A 30 -13.786 -15.305 4.430 1.00 1.70 C ATOM 462 OE1 GLN A 30 -14.082 -15.625 5.581 1.00 2.18 O ATOM 463 NE2 GLN A 30 -14.003 -16.100 3.388 1.00 2.29 N ATOM 0 H GLN A 30 -9.826 -12.918 5.605 1.00 0.83 H new ATOM 0 HA GLN A 30 -12.030 -14.607 6.308 1.00 0.93 H new ATOM 0 HB2 GLN A 30 -11.245 -12.980 4.156 1.00 0.98 H new ATOM 0 HB3 GLN A 30 -11.204 -14.604 3.500 1.00 0.98 H new ATOM 0 HG2 GLN A 30 -13.563 -13.209 4.800 1.00 1.46 H new ATOM 0 HG3 GLN A 30 -13.395 -13.662 3.116 1.00 1.46 H new ATOM 0 HE21 GLN A 30 -13.742 -15.795 2.450 1.00 2.29 H new ATOM 0 HE22 GLN A 30 -14.431 -17.016 3.526 1.00 2.29 H new ATOM 472 N HIS A 31 -9.240 -15.938 5.214 1.00 0.87 N ATOM 473 CA HIS A 31 -8.528 -17.201 5.039 1.00 0.98 C ATOM 474 C HIS A 31 -7.159 -17.159 5.718 1.00 1.03 C ATOM 475 O HIS A 31 -6.123 -17.211 5.056 1.00 1.06 O ATOM 476 CB HIS A 31 -8.370 -17.535 3.551 1.00 0.99 C ATOM 477 CG HIS A 31 -7.477 -16.588 2.812 1.00 1.40 C ATOM 478 ND1 HIS A 31 -7.731 -15.241 2.718 1.00 1.72 N ATOM 479 CD2 HIS A 31 -6.328 -16.801 2.127 1.00 2.18 C ATOM 480 CE1 HIS A 31 -6.781 -14.665 2.007 1.00 2.19 C ATOM 481 NE2 HIS A 31 -5.914 -15.588 1.639 1.00 2.47 N ATOM 0 H HIS A 31 -8.657 -15.106 5.117 1.00 0.87 H new ATOM 0 HA HIS A 31 -9.121 -17.984 5.511 1.00 0.98 H new ATOM 0 HB2 HIS A 31 -7.972 -18.545 3.455 1.00 0.99 H new ATOM 0 HB3 HIS A 31 -9.354 -17.534 3.081 1.00 0.99 H new ATOM 0 HD1 HIS A 31 -8.530 -14.761 3.133 1.00 1.72 H new ATOM 0 HD2 HIS A 31 -5.830 -17.750 1.990 1.00 2.18 H new ATOM 0 HE1 HIS A 31 -6.723 -13.614 1.767 1.00 2.19 H new ATOM 490 N PRO A 32 -7.137 -17.062 7.058 1.00 1.13 N ATOM 491 CA PRO A 32 -5.891 -17.011 7.827 1.00 1.29 C ATOM 492 C PRO A 32 -5.223 -18.376 7.943 1.00 1.57 C ATOM 493 O PRO A 32 -4.000 -18.477 8.023 1.00 2.23 O ATOM 494 CB PRO A 32 -6.349 -16.519 9.199 1.00 1.44 C ATOM 495 CG PRO A 32 -7.749 -17.012 9.323 1.00 1.39 C ATOM 496 CD PRO A 32 -8.327 -16.993 7.931 1.00 1.19 C ATOM 0 HA PRO A 32 -5.144 -16.373 7.356 1.00 1.29 H new ATOM 0 HB2 PRO A 32 -5.717 -16.915 9.994 1.00 1.44 H new ATOM 0 HB3 PRO A 32 -6.303 -15.432 9.267 1.00 1.44 H new ATOM 0 HG2 PRO A 32 -7.772 -18.019 9.740 1.00 1.39 H new ATOM 0 HG3 PRO A 32 -8.328 -16.376 9.993 1.00 1.39 H new ATOM 0 HD2 PRO A 32 -8.996 -17.837 7.764 1.00 1.19 H new ATOM 0 HD3 PRO A 32 -8.905 -16.087 7.750 1.00 1.19 H new ATOM 504 N ARG A 33 -6.038 -19.426 7.953 1.00 1.74 N ATOM 505 CA ARG A 33 -5.528 -20.788 8.059 1.00 2.03 C ATOM 506 C ARG A 33 -6.662 -21.803 7.965 1.00 3.00 C ATOM 507 O ARG A 33 -6.470 -22.920 7.486 1.00 3.75 O ATOM 508 CB ARG A 33 -4.772 -20.971 9.378 1.00 1.88 C ATOM 509 CG ARG A 33 -5.651 -20.822 10.609 1.00 2.44 C ATOM 510 CD ARG A 33 -5.529 -19.433 11.216 1.00 3.16 C ATOM 511 NE ARG A 33 -5.950 -19.408 12.615 1.00 3.92 N ATOM 512 CZ ARG A 33 -5.201 -19.850 13.623 1.00 4.70 C ATOM 513 NH1 ARG A 33 -3.993 -20.348 13.393 1.00 4.92 N ATOM 514 NH2 ARG A 33 -5.660 -19.790 14.866 1.00 5.58 N ATOM 0 H ARG A 33 -7.054 -19.360 7.889 1.00 1.74 H new ATOM 0 HA ARG A 33 -4.843 -20.958 7.228 1.00 2.03 H new ATOM 0 HB2 ARG A 33 -4.311 -21.958 9.389 1.00 1.88 H new ATOM 0 HB3 ARG A 33 -3.964 -20.241 9.428 1.00 1.88 H new ATOM 0 HG2 ARG A 33 -6.690 -21.013 10.341 1.00 2.44 H new ATOM 0 HG3 ARG A 33 -5.371 -21.570 11.350 1.00 2.44 H new ATOM 0 HD2 ARG A 33 -4.495 -19.095 11.142 1.00 3.16 H new ATOM 0 HD3 ARG A 33 -6.135 -18.732 10.642 1.00 3.16 H new ATOM 0 HE ARG A 33 -6.872 -19.030 12.832 1.00 3.92 H new ATOM 0 HH11 ARG A 33 -3.633 -20.394 12.440 1.00 4.92 H new ATOM 0 HH12 ARG A 33 -3.424 -20.685 14.170 1.00 4.92 H new ATOM 0 HH21 ARG A 33 -6.587 -19.405 15.049 1.00 5.58 H new ATOM 0 HH22 ARG A 33 -5.086 -20.129 15.638 1.00 5.58 H new TER 528 ARG A 33 ATOM 529 N CYS B 1 -15.140 -21.148 3.956 1.00 5.15 N ATOM 530 CA CYS B 1 -13.902 -21.135 3.183 1.00 4.44 C ATOM 531 C CYS B 1 -14.142 -21.644 1.765 1.00 3.68 C ATOM 532 O CYS B 1 -14.951 -22.546 1.547 1.00 4.02 O ATOM 533 CB CYS B 1 -12.838 -21.990 3.872 1.00 4.47 C ATOM 534 SG CYS B 1 -12.430 -21.453 5.549 1.00 5.51 S ATOM 0 H1 CYS B 1 -14.918 -21.268 4.965 1.00 5.15 H new ATOM 0 H2 CYS B 1 -15.645 -20.250 3.817 1.00 5.15 H new ATOM 0 H3 CYS B 1 -15.740 -21.935 3.637 1.00 5.15 H new ATOM 0 HA CYS B 1 -13.549 -20.106 3.125 1.00 4.44 H new ATOM 0 HB2 CYS B 1 -13.184 -23.023 3.907 1.00 4.47 H new ATOM 0 HB3 CYS B 1 -11.931 -21.978 3.268 1.00 4.47 H new ATOM 0 HG CYS B 1 -11.523 -22.240 6.048 1.00 5.51 H new ATOM 540 N GLY B 2 -13.433 -21.060 0.805 1.00 3.11 N ATOM 541 CA GLY B 2 -13.582 -21.467 -0.580 1.00 2.73 C ATOM 542 C GLY B 2 -12.248 -21.661 -1.274 1.00 2.20 C ATOM 543 O GLY B 2 -12.008 -21.092 -2.340 1.00 2.81 O ATOM 0 H GLY B 2 -12.758 -20.312 0.961 1.00 3.11 H new ATOM 0 HA2 GLY B 2 -14.149 -22.397 -0.623 1.00 2.73 H new ATOM 0 HA3 GLY B 2 -14.161 -20.715 -1.116 1.00 2.73 H new ATOM 547 N GLY B 3 -11.381 -22.466 -0.671 1.00 1.66 N ATOM 548 CA GLY B 3 -10.076 -22.719 -1.252 1.00 1.45 C ATOM 549 C GLY B 3 -9.147 -21.527 -1.133 1.00 1.30 C ATOM 550 O GLY B 3 -9.311 -20.691 -0.246 1.00 1.48 O ATOM 0 H GLY B 3 -11.559 -22.948 0.210 1.00 1.66 H new ATOM 0 HA2 GLY B 3 -9.623 -23.579 -0.759 1.00 1.45 H new ATOM 0 HA3 GLY B 3 -10.194 -22.980 -2.304 1.00 1.45 H new ATOM 554 N ASP B 4 -8.170 -21.449 -2.031 1.00 1.06 N ATOM 555 CA ASP B 4 -7.210 -20.349 -2.023 1.00 1.10 C ATOM 556 C ASP B 4 -7.647 -19.224 -2.956 1.00 1.01 C ATOM 557 O ASP B 4 -6.856 -18.342 -3.291 1.00 1.22 O ATOM 558 CB ASP B 4 -5.833 -20.849 -2.444 1.00 1.23 C ATOM 559 CG ASP B 4 -5.295 -21.920 -1.516 1.00 1.84 C ATOM 560 OD1 ASP B 4 -5.652 -21.904 -0.319 1.00 2.59 O ATOM 561 OD2 ASP B 4 -4.516 -22.775 -1.986 1.00 2.34 O ATOM 0 H ASP B 4 -8.022 -22.133 -2.773 1.00 1.06 H new ATOM 0 HA ASP B 4 -7.164 -19.958 -1.007 1.00 1.10 H new ATOM 0 HB2 ASP B 4 -5.888 -21.246 -3.458 1.00 1.23 H new ATOM 0 HB3 ASP B 4 -5.137 -20.010 -2.468 1.00 1.23 H new ATOM 566 N ASN B 5 -8.909 -19.254 -3.367 1.00 0.92 N ATOM 567 CA ASN B 5 -9.450 -18.231 -4.255 1.00 1.02 C ATOM 568 C ASN B 5 -9.191 -16.847 -3.676 1.00 0.99 C ATOM 569 O ASN B 5 -9.049 -15.866 -4.406 1.00 1.39 O ATOM 570 CB ASN B 5 -10.952 -18.441 -4.463 1.00 1.19 C ATOM 571 CG ASN B 5 -11.256 -19.224 -5.724 1.00 1.61 C ATOM 572 OD1 ASN B 5 -11.881 -20.284 -5.676 1.00 2.22 O ATOM 573 ND2 ASN B 5 -10.815 -18.706 -6.864 1.00 1.86 N ATOM 0 H ASN B 5 -9.578 -19.976 -3.100 1.00 0.92 H new ATOM 0 HA ASN B 5 -8.952 -18.311 -5.221 1.00 1.02 H new ATOM 0 HB2 ASN B 5 -11.365 -18.968 -3.603 1.00 1.19 H new ATOM 0 HB3 ASN B 5 -11.448 -17.472 -4.512 1.00 1.19 H new ATOM 0 HD21 ASN B 5 -10.990 -19.189 -7.745 1.00 1.86 H new ATOM 0 HD22 ASN B 5 -10.301 -17.825 -6.859 1.00 1.86 H new ATOM 580 N ILE B 6 -9.118 -16.787 -2.352 1.00 0.68 N ATOM 581 CA ILE B 6 -8.861 -15.541 -1.650 1.00 0.63 C ATOM 582 C ILE B 6 -7.371 -15.224 -1.662 1.00 0.56 C ATOM 583 O ILE B 6 -6.966 -14.090 -1.918 1.00 0.53 O ATOM 584 CB ILE B 6 -9.346 -15.622 -0.192 1.00 0.67 C ATOM 585 CG1 ILE B 6 -10.764 -16.199 -0.128 1.00 0.87 C ATOM 586 CG2 ILE B 6 -9.293 -14.251 0.458 1.00 0.85 C ATOM 587 CD1 ILE B 6 -10.843 -17.527 0.593 1.00 1.57 C ATOM 0 H ILE B 6 -9.235 -17.595 -1.741 1.00 0.68 H new ATOM 0 HA ILE B 6 -9.408 -14.751 -2.164 1.00 0.63 H new ATOM 0 HB ILE B 6 -8.683 -16.289 0.358 1.00 0.67 H new ATOM 0 HG12 ILE B 6 -11.417 -15.484 0.372 1.00 0.87 H new ATOM 0 HG13 ILE B 6 -11.144 -16.322 -1.142 1.00 0.87 H new ATOM 0 HG21 ILE B 6 -9.639 -14.324 1.489 1.00 0.85 H new ATOM 0 HG22 ILE B 6 -8.268 -13.881 0.444 1.00 0.85 H new ATOM 0 HG23 ILE B 6 -9.934 -13.562 -0.092 1.00 0.85 H new ATOM 0 HD11 ILE B 6 -11.876 -17.876 0.600 1.00 1.57 H new ATOM 0 HD12 ILE B 6 -10.217 -18.257 0.080 1.00 1.57 H new ATOM 0 HD13 ILE B 6 -10.494 -17.406 1.618 1.00 1.57 H new ATOM 599 N GLU B 7 -6.564 -16.243 -1.390 1.00 0.60 N ATOM 600 CA GLU B 7 -5.112 -16.096 -1.372 1.00 0.59 C ATOM 601 C GLU B 7 -4.607 -15.543 -2.701 1.00 0.57 C ATOM 602 O GLU B 7 -3.577 -14.873 -2.754 1.00 0.53 O ATOM 603 CB GLU B 7 -4.446 -17.441 -1.079 1.00 0.75 C ATOM 604 CG GLU B 7 -3.218 -17.331 -0.191 1.00 0.78 C ATOM 605 CD GLU B 7 -2.199 -18.419 -0.466 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.505 -19.600 -0.201 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.094 -18.090 -0.948 1.00 1.94 O ATOM 0 H GLU B 7 -6.892 -17.185 -1.178 1.00 0.60 H new ATOM 0 HA GLU B 7 -4.852 -15.391 -0.582 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.171 -18.100 -0.602 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.162 -17.909 -2.021 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.753 -16.357 -0.340 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.524 -17.381 0.854 1.00 0.78 H new ATOM 614 N GLN B 8 -5.342 -15.824 -3.771 1.00 0.64 N ATOM 615 CA GLN B 8 -4.973 -15.348 -5.095 1.00 0.69 C ATOM 616 C GLN B 8 -5.352 -13.880 -5.256 1.00 0.63 C ATOM 617 O GLN B 8 -4.593 -13.084 -5.810 1.00 0.67 O ATOM 618 CB GLN B 8 -5.659 -16.187 -6.173 1.00 0.82 C ATOM 619 CG GLN B 8 -4.829 -16.355 -7.435 1.00 1.18 C ATOM 620 CD GLN B 8 -4.419 -17.794 -7.680 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.362 -18.236 -7.230 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.257 -18.534 -8.396 1.00 2.22 N ATOM 0 H GLN B 8 -6.197 -16.380 -3.745 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.893 -15.446 -5.208 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.887 -17.172 -5.765 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.610 -15.722 -6.433 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.399 -15.994 -8.291 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -3.936 -15.735 -7.362 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.123 -18.127 -8.750 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.035 -19.510 -8.593 1.00 2.22 H new ATOM 631 N LYS B 9 -6.533 -13.533 -4.760 1.00 0.57 N ATOM 632 CA LYS B 9 -7.024 -12.164 -4.838 1.00 0.58 C ATOM 633 C LYS B 9 -6.111 -11.218 -4.067 1.00 0.50 C ATOM 634 O LYS B 9 -5.889 -10.080 -4.480 1.00 0.59 O ATOM 635 CB LYS B 9 -8.448 -12.077 -4.290 1.00 0.64 C ATOM 636 CG LYS B 9 -9.521 -12.307 -5.344 1.00 1.01 C ATOM 637 CD LYS B 9 -10.887 -11.854 -4.855 1.00 1.26 C ATOM 638 CE LYS B 9 -11.496 -12.862 -3.892 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.287 -12.469 -2.471 1.00 2.37 N ATOM 0 H LYS B 9 -7.170 -14.183 -4.298 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.029 -11.865 -5.886 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.568 -12.813 -3.495 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.596 -11.095 -3.841 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.261 -11.766 -6.254 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.558 -13.365 -5.602 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.796 -10.887 -4.361 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.552 -11.715 -5.707 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.564 -12.954 -4.090 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.054 -13.843 -4.066 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.019 -12.910 -1.878 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -10.348 -12.788 -2.157 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.348 -11.434 -2.384 1.00 2.37 H new ATOM 653 N ILE B 10 -5.582 -11.694 -2.944 1.00 0.41 N ATOM 654 CA ILE B 10 -4.694 -10.881 -2.124 1.00 0.38 C ATOM 655 C ILE B 10 -3.342 -10.693 -2.796 1.00 0.36 C ATOM 656 O ILE B 10 -2.801 -9.590 -2.809 1.00 0.37 O ATOM 657 CB ILE B 10 -4.469 -11.485 -0.727 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.084 -12.961 -0.816 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.707 -11.305 0.136 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.616 -13.539 0.502 1.00 1.11 C ATOM 0 H ILE B 10 -5.752 -12.633 -2.584 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.190 -9.917 -2.011 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.640 -10.953 -0.261 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.942 -13.532 -1.171 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.294 -13.079 -1.557 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.530 -11.738 1.121 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.926 -10.242 0.241 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.554 -11.805 -0.334 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.359 -14.590 0.368 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.739 -12.992 0.848 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.413 -13.452 1.241 1.00 1.11 H new ATOM 672 N ASP B 11 -2.800 -11.769 -3.361 1.00 0.39 N ATOM 673 CA ASP B 11 -1.510 -11.699 -4.039 1.00 0.47 C ATOM 674 C ASP B 11 -1.508 -10.545 -5.031 1.00 0.48 C ATOM 675 O ASP B 11 -0.494 -9.871 -5.229 1.00 0.52 O ATOM 676 CB ASP B 11 -1.213 -13.014 -4.762 1.00 0.58 C ATOM 677 CG ASP B 11 -0.530 -14.027 -3.863 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.062 -14.301 -2.767 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.536 -14.545 -4.255 1.00 1.45 O ATOM 0 H ASP B 11 -3.231 -12.693 -3.363 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.732 -11.530 -3.294 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.144 -13.437 -5.139 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.580 -12.815 -5.627 1.00 0.58 H new ATOM 684 N ASP B 12 -2.668 -10.307 -5.630 1.00 0.48 N ATOM 685 CA ASP B 12 -2.821 -9.219 -6.583 1.00 0.53 C ATOM 686 C ASP B 12 -2.668 -7.891 -5.864 1.00 0.49 C ATOM 687 O ASP B 12 -1.920 -7.011 -6.295 1.00 0.54 O ATOM 688 CB ASP B 12 -4.187 -9.294 -7.269 1.00 0.60 C ATOM 689 CG ASP B 12 -4.143 -10.089 -8.560 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.854 -11.302 -8.500 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.397 -9.497 -9.630 1.00 1.32 O ATOM 0 H ASP B 12 -3.515 -10.853 -5.472 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.049 -9.306 -7.348 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.907 -9.750 -6.589 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.541 -8.285 -7.479 1.00 0.60 H new ATOM 696 N ILE B 13 -3.368 -7.765 -4.743 1.00 0.43 N ATOM 697 CA ILE B 13 -3.304 -6.559 -3.937 1.00 0.44 C ATOM 698 C ILE B 13 -1.879 -6.320 -3.457 1.00 0.42 C ATOM 699 O ILE B 13 -1.361 -5.214 -3.559 1.00 0.45 O ATOM 700 CB ILE B 13 -4.244 -6.646 -2.719 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.655 -7.035 -3.163 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.262 -5.322 -1.963 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.669 -7.032 -2.039 1.00 0.50 C ATOM 0 H ILE B 13 -3.987 -8.487 -4.374 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.625 -5.727 -4.564 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.871 -7.418 -2.046 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.985 -6.345 -3.940 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.625 -8.028 -3.610 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.931 -5.401 -1.106 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.255 -5.087 -1.617 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.613 -4.530 -2.625 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.646 -7.318 -2.429 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.363 -7.743 -1.271 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.729 -6.034 -1.606 1.00 0.50 H new ATOM 715 N ASP B 14 -1.245 -7.373 -2.943 1.00 0.40 N ATOM 716 CA ASP B 14 0.127 -7.283 -2.452 1.00 0.43 C ATOM 717 C ASP B 14 1.027 -6.586 -3.466 1.00 0.46 C ATOM 718 O ASP B 14 1.973 -5.890 -3.097 1.00 0.48 O ATOM 719 CB ASP B 14 0.673 -8.679 -2.148 1.00 0.44 C ATOM 720 CG ASP B 14 1.573 -8.695 -0.927 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.436 -7.790 -0.078 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.413 -9.612 -0.821 1.00 1.32 O ATOM 0 H ASP B 14 -1.662 -8.300 -2.856 1.00 0.40 H new ATOM 0 HA ASP B 14 0.118 -6.693 -1.536 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.159 -9.365 -1.992 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.230 -9.044 -3.011 1.00 0.44 H new ATOM 727 N HIS B 15 0.722 -6.772 -4.746 1.00 0.47 N ATOM 728 CA HIS B 15 1.499 -6.153 -5.808 1.00 0.52 C ATOM 729 C HIS B 15 1.160 -4.672 -5.919 1.00 0.53 C ATOM 730 O HIS B 15 1.994 -3.858 -6.318 1.00 0.56 O ATOM 731 CB HIS B 15 1.228 -6.851 -7.141 1.00 0.56 C ATOM 732 CG HIS B 15 2.295 -6.621 -8.167 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.333 -5.732 -7.987 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.483 -7.172 -9.389 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.112 -5.745 -9.054 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.618 -6.611 -9.919 1.00 1.19 N ATOM 0 H HIS B 15 -0.057 -7.346 -5.070 1.00 0.47 H new ATOM 0 HA HIS B 15 2.557 -6.255 -5.565 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.128 -7.922 -6.967 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.274 -6.502 -7.537 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.477 -5.154 -7.159 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.856 -7.915 -9.860 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.001 -5.149 -9.195 1.00 1.12 H new ATOM 745 N GLU B 16 -0.073 -4.331 -5.560 1.00 0.52 N ATOM 746 CA GLU B 16 -0.527 -2.950 -5.619 1.00 0.56 C ATOM 747 C GLU B 16 -0.130 -2.189 -4.358 1.00 0.57 C ATOM 748 O GLU B 16 0.163 -0.996 -4.409 1.00 0.64 O ATOM 749 CB GLU B 16 -2.045 -2.899 -5.801 1.00 0.58 C ATOM 750 CG GLU B 16 -2.567 -3.903 -6.816 1.00 0.59 C ATOM 751 CD GLU B 16 -4.068 -4.098 -6.724 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.646 -3.769 -5.667 1.00 1.99 O ATOM 753 OE2 GLU B 16 -4.666 -4.579 -7.710 1.00 2.03 O ATOM 0 H GLU B 16 -0.774 -4.992 -5.226 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.047 -2.474 -6.474 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.525 -3.083 -4.840 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.332 -1.895 -6.114 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.309 -3.567 -7.820 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.070 -4.861 -6.663 1.00 0.59 H new ATOM 760 N ILE B 17 -0.121 -2.891 -3.231 1.00 0.53 N ATOM 761 CA ILE B 17 0.238 -2.290 -1.953 1.00 0.57 C ATOM 762 C ILE B 17 1.696 -1.844 -1.958 1.00 0.57 C ATOM 763 O ILE B 17 2.055 -0.842 -1.339 1.00 0.61 O ATOM 764 CB ILE B 17 0.023 -3.276 -0.789 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.370 -3.901 -0.867 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.215 -2.573 0.546 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.451 -5.275 -0.245 1.00 1.06 C ATOM 0 H ILE B 17 -0.359 -3.881 -3.177 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.411 -1.426 -1.811 1.00 0.57 H new ATOM 0 HB ILE B 17 0.764 -4.072 -0.871 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.083 -3.243 -0.369 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.672 -3.966 -1.912 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.059 -3.284 1.357 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.227 -2.172 0.604 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.504 -1.758 0.635 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.468 -5.657 -0.337 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.763 -5.948 -0.758 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.180 -5.214 0.809 1.00 1.06 H new ATOM 779 N ALA B 18 2.533 -2.605 -2.658 1.00 0.53 N ATOM 780 CA ALA B 18 3.956 -2.303 -2.745 1.00 0.55 C ATOM 781 C ALA B 18 4.226 -1.180 -3.742 1.00 0.55 C ATOM 782 O ALA B 18 5.095 -0.338 -3.518 1.00 0.57 O ATOM 783 CB ALA B 18 4.733 -3.553 -3.132 1.00 0.58 C ATOM 0 H ALA B 18 2.248 -3.437 -3.174 1.00 0.53 H new ATOM 0 HA ALA B 18 4.290 -1.965 -1.764 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.795 -3.316 -3.194 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.577 -4.326 -2.380 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.384 -3.913 -4.100 1.00 0.58 H new ATOM 789 N ASP B 19 3.479 -1.172 -4.842 1.00 0.55 N ATOM 790 CA ASP B 19 3.645 -0.148 -5.869 1.00 0.57 C ATOM 791 C ASP B 19 3.551 1.250 -5.267 1.00 0.55 C ATOM 792 O ASP B 19 4.354 2.130 -5.579 1.00 0.57 O ATOM 793 CB ASP B 19 2.590 -0.316 -6.964 1.00 0.61 C ATOM 794 CG ASP B 19 2.897 -1.475 -7.891 1.00 0.93 C ATOM 795 OD1 ASP B 19 4.093 -1.734 -8.142 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.943 -2.126 -8.367 1.00 1.57 O ATOM 0 H ASP B 19 2.755 -1.861 -5.045 1.00 0.55 H new ATOM 0 HA ASP B 19 4.636 -0.269 -6.307 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.614 -0.472 -6.504 1.00 0.61 H new ATOM 0 HB3 ASP B 19 2.525 0.603 -7.546 1.00 0.61 H new ATOM 801 N LEU B 20 2.565 1.447 -4.398 1.00 0.52 N ATOM 802 CA LEU B 20 2.367 2.738 -3.749 1.00 0.52 C ATOM 803 C LEU B 20 3.507 3.047 -2.787 1.00 0.50 C ATOM 804 O LEU B 20 4.093 4.129 -2.829 1.00 0.50 O ATOM 805 CB LEU B 20 1.032 2.759 -3.003 1.00 0.57 C ATOM 806 CG LEU B 20 -0.145 2.132 -3.752 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.451 2.446 -3.043 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.191 2.618 -5.194 1.00 0.62 C ATOM 0 H LEU B 20 1.892 0.730 -4.127 1.00 0.52 H new ATOM 0 HA LEU B 20 2.354 3.505 -4.523 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.157 2.238 -2.054 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.782 3.794 -2.768 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.006 1.051 -3.763 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.279 1.993 -3.588 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.421 2.045 -2.030 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.592 3.526 -3.001 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.036 2.158 -5.706 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.303 3.702 -5.209 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.734 2.342 -5.701 1.00 0.62 H new ATOM 820 N GLN B 21 3.813 2.092 -1.913 1.00 0.51 N ATOM 821 CA GLN B 21 4.882 2.263 -0.932 1.00 0.52 C ATOM 822 C GLN B 21 6.175 2.724 -1.597 1.00 0.51 C ATOM 823 O GLN B 21 6.925 3.521 -1.034 1.00 0.51 O ATOM 824 CB GLN B 21 5.122 0.953 -0.178 1.00 0.56 C ATOM 825 CG GLN B 21 5.897 1.132 1.117 1.00 0.88 C ATOM 826 CD GLN B 21 5.358 0.270 2.243 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.825 -0.815 2.008 1.00 1.98 O ATOM 828 NE2 GLN B 21 5.493 0.751 3.473 1.00 1.93 N ATOM 0 H GLN B 21 3.336 1.192 -1.864 1.00 0.51 H new ATOM 0 HA GLN B 21 4.569 3.033 -0.227 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.161 0.490 0.044 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.666 0.265 -0.825 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.945 0.886 0.946 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.860 2.179 1.416 1.00 0.88 H new ATOM 0 HE21 GLN B 21 5.942 1.655 3.621 1.00 1.93 H new ATOM 0 HE22 GLN B 21 5.148 0.216 4.270 1.00 1.93 H new ATOM 837 N ALA B 22 6.428 2.221 -2.800 1.00 0.52 N ATOM 838 CA ALA B 22 7.629 2.584 -3.543 1.00 0.55 C ATOM 839 C ALA B 22 7.560 4.031 -4.017 1.00 0.54 C ATOM 840 O ALA B 22 8.578 4.718 -4.096 1.00 0.62 O ATOM 841 CB ALA B 22 7.821 1.646 -4.726 1.00 0.60 C ATOM 0 H ALA B 22 5.818 1.561 -3.282 1.00 0.52 H new ATOM 0 HA ALA B 22 8.485 2.487 -2.876 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.721 1.928 -5.272 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.921 0.622 -4.366 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.958 1.715 -5.389 1.00 0.60 H new ATOM 847 N LYS B 23 6.354 4.487 -4.332 1.00 0.54 N ATOM 848 CA LYS B 23 6.151 5.853 -4.799 1.00 0.55 C ATOM 849 C LYS B 23 6.435 6.862 -3.689 1.00 0.49 C ATOM 850 O LYS B 23 6.920 7.962 -3.948 1.00 0.55 O ATOM 851 CB LYS B 23 4.721 6.031 -5.312 1.00 0.59 C ATOM 852 CG LYS B 23 4.566 5.736 -6.796 1.00 0.69 C ATOM 853 CD LYS B 23 3.346 4.871 -7.072 1.00 0.76 C ATOM 854 CE LYS B 23 2.182 5.698 -7.594 1.00 0.96 C ATOM 855 NZ LYS B 23 1.360 4.939 -8.578 1.00 1.43 N ATOM 0 H LYS B 23 5.501 3.931 -4.273 1.00 0.54 H new ATOM 0 HA LYS B 23 6.850 6.036 -5.615 1.00 0.55 H new ATOM 0 HB2 LYS B 23 4.057 5.375 -4.748 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.399 7.054 -5.118 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.480 6.673 -7.346 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.460 5.232 -7.162 1.00 0.69 H new ATOM 0 HD2 LYS B 23 3.602 4.101 -7.800 1.00 0.76 H new ATOM 0 HD3 LYS B 23 3.048 4.358 -6.157 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.554 6.009 -6.759 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.562 6.606 -8.062 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.577 5.537 -8.910 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.953 4.664 -9.387 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.976 4.086 -8.124 1.00 1.43 H new ATOM 869 N ARG B 24 6.127 6.481 -2.454 1.00 0.45 N ATOM 870 CA ARG B 24 6.347 7.358 -1.307 1.00 0.47 C ATOM 871 C ARG B 24 7.836 7.524 -1.017 1.00 0.52 C ATOM 872 O ARG B 24 8.317 8.635 -0.799 1.00 0.60 O ATOM 873 CB ARG B 24 5.638 6.801 -0.071 1.00 0.55 C ATOM 874 CG ARG B 24 4.414 7.602 0.338 1.00 1.05 C ATOM 875 CD ARG B 24 4.117 7.454 1.822 1.00 1.09 C ATOM 876 NE ARG B 24 4.126 8.740 2.515 1.00 1.29 N ATOM 877 CZ ARG B 24 4.457 8.895 3.797 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.794 7.845 4.538 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.443 10.104 4.341 1.00 2.12 N ATOM 0 H ARG B 24 5.725 5.573 -2.221 1.00 0.45 H new ATOM 0 HA ARG B 24 5.933 8.337 -1.550 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.340 5.771 -0.266 1.00 0.55 H new ATOM 0 HB3 ARG B 24 6.341 6.777 0.761 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.572 8.654 0.101 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.552 7.271 -0.241 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.144 6.980 1.951 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.856 6.793 2.275 1.00 1.09 H new ATOM 0 HE ARG B 24 3.863 9.571 1.985 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.801 6.912 4.127 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.046 7.972 5.518 1.00 2.28 H new ATOM 0 HH21 ARG B 24 4.179 10.913 3.779 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.696 10.225 5.322 1.00 2.12 H new ATOM 893 N THR B 25 8.561 6.410 -1.011 1.00 0.52 N ATOM 894 CA THR B 25 9.993 6.429 -0.740 1.00 0.60 C ATOM 895 C THR B 25 10.738 7.268 -1.770 1.00 0.61 C ATOM 896 O THR B 25 11.477 8.187 -1.419 1.00 0.67 O ATOM 897 CB THR B 25 10.551 5.008 -0.741 1.00 0.64 C ATOM 898 OG1 THR B 25 9.523 4.063 -0.507 1.00 0.70 O ATOM 899 CG2 THR B 25 11.627 4.786 0.300 1.00 0.75 C ATOM 0 H THR B 25 8.179 5.482 -1.191 1.00 0.52 H new ATOM 0 HA THR B 25 10.139 6.877 0.243 1.00 0.60 H new ATOM 0 HB THR B 25 10.991 4.873 -1.729 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.902 3.159 -0.513 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.980 3.756 0.245 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.459 5.465 0.114 1.00 0.75 H new ATOM 0 HG23 THR B 25 11.218 4.977 1.292 1.00 0.75 H new ATOM 907 N ARG B 26 10.541 6.942 -3.044 1.00 0.61 N ATOM 908 CA ARG B 26 11.198 7.665 -4.127 1.00 0.68 C ATOM 909 C ARG B 26 11.018 9.167 -3.951 1.00 0.64 C ATOM 910 O ARG B 26 11.960 9.945 -4.117 1.00 0.71 O ATOM 911 CB ARG B 26 10.640 7.220 -5.480 1.00 0.72 C ATOM 912 CG ARG B 26 9.146 7.452 -5.631 1.00 0.67 C ATOM 913 CD ARG B 26 8.657 7.047 -7.013 1.00 1.10 C ATOM 914 NE ARG B 26 7.374 7.665 -7.341 1.00 1.56 N ATOM 915 CZ ARG B 26 6.900 7.771 -8.580 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.596 7.304 -9.609 1.00 2.60 N ATOM 917 NH2 ARG B 26 5.723 8.347 -8.791 1.00 2.89 N ATOM 0 H ARG B 26 9.933 6.183 -3.351 1.00 0.61 H new ATOM 0 HA ARG B 26 12.263 7.437 -4.097 1.00 0.68 H new ATOM 0 HB2 ARG B 26 11.164 7.755 -6.273 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.850 6.159 -5.618 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.610 6.882 -4.872 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.921 8.504 -5.458 1.00 0.67 H new ATOM 0 HD2 ARG B 26 9.399 7.333 -7.759 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.560 5.962 -7.060 1.00 1.10 H new ATOM 0 HE ARG B 26 6.810 8.036 -6.577 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.501 6.860 -9.453 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.226 7.389 -10.556 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.183 8.708 -8.004 1.00 2.89 H new ATOM 0 HH22 ARG B 26 5.358 8.429 -9.740 1.00 2.89 H new ATOM 931 N LEU B 27 9.805 9.565 -3.594 1.00 0.57 N ATOM 932 CA LEU B 27 9.503 10.971 -3.377 1.00 0.55 C ATOM 933 C LEU B 27 10.298 11.502 -2.191 1.00 0.56 C ATOM 934 O LEU B 27 10.785 12.632 -2.214 1.00 0.61 O ATOM 935 CB LEU B 27 8.004 11.168 -3.139 1.00 0.51 C ATOM 936 CG LEU B 27 7.199 11.586 -4.371 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.537 13.015 -4.770 1.00 1.38 C ATOM 938 CD2 LEU B 27 7.460 10.633 -5.528 1.00 1.34 C ATOM 0 H LEU B 27 9.016 8.935 -3.449 1.00 0.57 H new ATOM 0 HA LEU B 27 9.787 11.528 -4.270 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.588 10.238 -2.752 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.871 11.923 -2.364 1.00 0.51 H new ATOM 0 HG LEU B 27 6.139 11.540 -4.121 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.955 13.295 -5.648 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.299 13.689 -3.947 1.00 1.38 H new ATOM 0 HD13 LEU B 27 8.600 13.086 -5.001 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.879 10.946 -6.395 1.00 1.34 H new ATOM 0 HD22 LEU B 27 8.521 10.646 -5.778 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.167 9.623 -5.241 1.00 1.34 H new ATOM 950 N VAL B 28 10.440 10.673 -1.159 1.00 0.57 N ATOM 951 CA VAL B 28 11.190 11.067 0.026 1.00 0.63 C ATOM 952 C VAL B 28 12.640 11.344 -0.333 1.00 0.73 C ATOM 953 O VAL B 28 13.211 12.357 0.074 1.00 0.79 O ATOM 954 CB VAL B 28 11.142 9.986 1.118 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.795 10.488 2.398 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.707 9.546 1.377 1.00 0.63 C ATOM 0 H VAL B 28 10.048 9.732 -1.121 1.00 0.57 H new ATOM 0 HA VAL B 28 10.723 11.972 0.414 1.00 0.63 H new ATOM 0 HB VAL B 28 11.703 9.120 0.768 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.751 9.709 3.159 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.836 10.743 2.200 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.266 11.372 2.754 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.696 8.781 2.153 1.00 0.63 H new ATOM 0 HG22 VAL B 28 9.117 10.403 1.703 1.00 0.63 H new ATOM 0 HG23 VAL B 28 9.280 9.139 0.460 1.00 0.63 H new ATOM 966 N GLN B 29 13.229 10.442 -1.110 1.00 0.80 N ATOM 967 CA GLN B 29 14.612 10.595 -1.541 1.00 0.92 C ATOM 968 C GLN B 29 14.813 11.970 -2.163 1.00 0.94 C ATOM 969 O GLN B 29 15.879 12.573 -2.041 1.00 1.02 O ATOM 970 CB GLN B 29 14.984 9.502 -2.545 1.00 1.05 C ATOM 971 CG GLN B 29 15.075 8.115 -1.927 1.00 1.34 C ATOM 972 CD GLN B 29 16.490 7.573 -1.913 1.00 1.63 C ATOM 973 OE1 GLN B 29 17.253 7.767 -2.861 1.00 2.33 O ATOM 974 NE2 GLN B 29 16.850 6.888 -0.834 1.00 1.99 N ATOM 0 H GLN B 29 12.770 9.598 -1.454 1.00 0.80 H new ATOM 0 HA GLN B 29 15.262 10.500 -0.671 1.00 0.92 H new ATOM 0 HB2 GLN B 29 14.243 9.487 -3.344 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.942 9.751 -3.002 1.00 1.05 H new ATOM 0 HG2 GLN B 29 14.694 8.151 -0.906 1.00 1.34 H new ATOM 0 HG3 GLN B 29 14.434 7.431 -2.483 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.186 6.751 -0.072 1.00 1.99 H new ATOM 0 HE22 GLN B 29 17.790 6.499 -0.767 1.00 1.99 H new ATOM 983 N GLN B 30 13.767 12.465 -2.818 1.00 0.93 N ATOM 984 CA GLN B 30 13.812 13.777 -3.446 1.00 1.05 C ATOM 985 C GLN B 30 13.839 14.872 -2.384 1.00 1.03 C ATOM 986 O GLN B 30 14.414 15.940 -2.596 1.00 1.16 O ATOM 987 CB GLN B 30 12.607 13.971 -4.368 1.00 1.14 C ATOM 988 CG GLN B 30 12.506 12.922 -5.464 1.00 1.56 C ATOM 989 CD GLN B 30 13.696 12.944 -6.404 1.00 1.85 C ATOM 990 OE1 GLN B 30 14.684 12.243 -6.189 1.00 2.32 O ATOM 991 NE2 GLN B 30 13.606 13.753 -7.453 1.00 2.39 N ATOM 0 H GLN B 30 12.879 11.976 -2.926 1.00 0.93 H new ATOM 0 HA GLN B 30 14.722 13.842 -4.042 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.696 13.950 -3.771 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.665 14.959 -4.826 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.425 11.934 -5.010 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.593 13.086 -6.036 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.767 14.317 -7.592 1.00 2.39 H new ATOM 0 HE22 GLN B 30 14.376 13.811 -8.120 1.00 2.39 H new ATOM 1000 N HIS B 31 13.220 14.598 -1.236 1.00 0.92 N ATOM 1001 CA HIS B 31 13.187 15.564 -0.143 1.00 1.01 C ATOM 1002 C HIS B 31 13.399 14.873 1.205 1.00 1.11 C ATOM 1003 O HIS B 31 12.466 14.726 1.994 1.00 1.33 O ATOM 1004 CB HIS B 31 11.864 16.335 -0.138 1.00 1.26 C ATOM 1005 CG HIS B 31 10.664 15.483 0.134 1.00 1.85 C ATOM 1006 ND1 HIS B 31 10.145 14.604 -0.788 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.876 15.384 1.231 1.00 2.73 C ATOM 1008 CE1 HIS B 31 9.089 14.003 -0.272 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.904 14.456 0.953 1.00 3.18 N ATOM 0 H HIS B 31 12.738 13.720 -1.041 1.00 0.92 H new ATOM 0 HA HIS B 31 14.001 16.271 -0.300 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.917 17.122 0.615 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.737 16.825 -1.103 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.518 14.442 -1.724 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.991 15.934 2.154 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.479 13.264 -0.770 1.00 2.71 H new ATOM 1018 N PRO B 32 14.640 14.439 1.486 1.00 1.38 N ATOM 1019 CA PRO B 32 14.973 13.762 2.744 1.00 1.79 C ATOM 1020 C PRO B 32 14.957 14.713 3.935 1.00 1.86 C ATOM 1021 O PRO B 32 14.839 15.927 3.771 1.00 2.31 O ATOM 1022 CB PRO B 32 16.389 13.236 2.498 1.00 2.24 C ATOM 1023 CG PRO B 32 16.962 14.157 1.477 1.00 2.17 C ATOM 1024 CD PRO B 32 15.813 14.575 0.601 1.00 1.64 C ATOM 0 HA PRO B 32 14.251 12.984 2.993 1.00 1.79 H new ATOM 0 HB2 PRO B 32 16.979 13.244 3.414 1.00 2.24 H new ATOM 0 HB3 PRO B 32 16.372 12.207 2.138 1.00 2.24 H new ATOM 0 HG2 PRO B 32 17.427 15.022 1.950 1.00 2.17 H new ATOM 0 HG3 PRO B 32 17.736 13.659 0.893 1.00 2.17 H new ATOM 0 HD2 PRO B 32 15.931 15.598 0.245 1.00 1.64 H new ATOM 0 HD3 PRO B 32 15.727 13.939 -0.280 1.00 1.64 H new ATOM 1032 N ARG B 33 15.074 14.149 5.136 1.00 2.06 N ATOM 1033 CA ARG B 33 15.072 14.934 6.371 1.00 2.26 C ATOM 1034 C ARG B 33 13.975 15.997 6.355 1.00 3.01 C ATOM 1035 O ARG B 33 14.153 17.040 7.019 1.00 3.62 O ATOM 1036 CB ARG B 33 16.442 15.586 6.595 1.00 2.19 C ATOM 1037 CG ARG B 33 16.750 16.742 5.652 1.00 2.87 C ATOM 1038 CD ARG B 33 17.597 16.289 4.474 1.00 3.48 C ATOM 1039 NE ARG B 33 19.026 16.412 4.750 1.00 4.18 N ATOM 1040 CZ ARG B 33 19.644 17.572 4.962 1.00 4.96 C ATOM 1041 NH1 ARG B 33 18.964 18.711 4.925 1.00 5.21 N ATOM 1042 NH2 ARG B 33 20.947 17.594 5.212 1.00 5.81 N ATOM 0 H ARG B 33 15.172 13.144 5.281 1.00 2.06 H new ATOM 0 HA ARG B 33 14.866 14.253 7.197 1.00 2.26 H new ATOM 0 HB2 ARG B 33 16.496 15.947 7.622 1.00 2.19 H new ATOM 0 HB3 ARG B 33 17.215 14.826 6.483 1.00 2.19 H new ATOM 0 HG2 ARG B 33 15.818 17.173 5.287 1.00 2.87 H new ATOM 0 HG3 ARG B 33 17.273 17.528 6.197 1.00 2.87 H new ATOM 0 HD2 ARG B 33 17.362 15.252 4.235 1.00 3.48 H new ATOM 0 HD3 ARG B 33 17.345 16.883 3.596 1.00 3.48 H new ATOM 0 HE ARG B 33 19.584 15.558 4.782 1.00 4.18 H new ATOM 0 HH11 ARG B 33 17.962 18.701 4.733 1.00 5.21 H new ATOM 0 HH12 ARG B 33 19.443 19.597 5.088 1.00 5.21 H new ATOM 0 HH21 ARG B 33 21.475 16.722 5.242 1.00 5.81 H new ATOM 0 HH22 ARG B 33 21.420 18.483 5.374 1.00 5.81 H new TER 1056 ARG B 33