USER MOD reduce.3.24.130724 H: found=0, std=0, add=750, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 751 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 84 LYS NZ :NH3+ -164:sc= 0.696 (180deg=0.633) USER MOD Set 1.2: A 86 TYR OH : rot 145:sc= 1.34 USER MOD Set 2.1: A 40 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 67 THR OG1 : rot -150:sc= -0.272 USER MOD Set 3.1: A 51 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.0291 (180deg=-0.268) USER MOD Single : A 7 LYS NZ :NH3+ -128:sc= 0.303 (180deg=-0.811) USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.64 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 62:sc= 0.543 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -148:sc= 0.329 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 79:sc= -1.35 USER MOD Single : A 37 THR OG1 : rot -56:sc= 0.206! USER MOD Single : A 38 ASN : amide:sc= -0.419 X(o=-0.42,f=0.014) USER MOD Single : A 41 CYS SG : rot 180:sc= 0.00509 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -164:sc= -0.389 (180deg=-1.43!) USER MOD Single : A 52 THR OG1 : rot 150:sc= -0.0902 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 30:sc= -8.64! USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -172:sc= 0.277 (180deg=0.255) USER MOD Single : A 74 CYS SG : rot 87:sc= -1.52 USER MOD Single : A 85 HIS : no HE2:sc= -11.6! C(o=-12!,f=-18!) USER MOD Single : A 87 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 5.480 -11.675 -4.331 1.00 0.62 N ATOM 21 CA GLU A 2 4.032 -11.695 -4.498 1.00 0.43 C ATOM 22 C GLU A 2 3.452 -10.288 -4.400 1.00 0.39 C ATOM 23 O GLU A 2 2.541 -10.036 -3.611 1.00 0.56 O ATOM 24 CB GLU A 2 3.390 -12.600 -3.445 1.00 0.96 C ATOM 25 CG GLU A 2 1.908 -12.847 -3.676 1.00 1.73 C ATOM 26 CD GLU A 2 1.182 -13.262 -2.411 1.00 2.34 C ATOM 27 OE1 GLU A 2 1.795 -13.194 -1.326 1.00 2.92 O ATOM 28 OE2 GLU A 2 0.000 -13.655 -2.507 1.00 2.59 O ATOM 0 HA GLU A 2 3.811 -12.089 -5.490 1.00 0.43 H new ATOM 0 HB2 GLU A 2 3.912 -13.557 -3.434 1.00 0.96 H new ATOM 0 HB3 GLU A 2 3.526 -12.151 -2.461 1.00 0.96 H new ATOM 0 HG2 GLU A 2 1.450 -11.941 -4.073 1.00 1.73 H new ATOM 0 HG3 GLU A 2 1.786 -13.623 -4.432 1.00 1.73 H new ATOM 35 N VAL A 3 3.983 -9.376 -5.208 1.00 0.37 N ATOM 36 CA VAL A 3 3.514 -7.993 -5.215 1.00 0.36 C ATOM 37 C VAL A 3 2.625 -7.737 -6.426 1.00 0.34 C ATOM 38 O VAL A 3 3.066 -7.852 -7.569 1.00 0.49 O ATOM 39 CB VAL A 3 4.681 -6.979 -5.219 1.00 0.46 C ATOM 40 CG1 VAL A 3 4.269 -5.689 -4.528 1.00 0.47 C ATOM 41 CG2 VAL A 3 5.924 -7.560 -4.556 1.00 0.66 C ATOM 0 H VAL A 3 4.738 -9.569 -5.866 1.00 0.37 H new ATOM 0 HA VAL A 3 2.943 -7.850 -4.297 1.00 0.36 H new ATOM 0 HB VAL A 3 4.926 -6.759 -6.258 1.00 0.46 H new ATOM 0 HG11 VAL A 3 5.103 -4.987 -4.540 1.00 0.47 H new ATOM 0 HG12 VAL A 3 3.419 -5.251 -5.051 1.00 0.47 H new ATOM 0 HG13 VAL A 3 3.989 -5.902 -3.496 1.00 0.47 H new ATOM 0 HG21 VAL A 3 6.726 -6.822 -4.576 1.00 0.66 H new ATOM 0 HG22 VAL A 3 5.697 -7.821 -3.523 1.00 0.66 H new ATOM 0 HG23 VAL A 3 6.240 -8.453 -5.095 1.00 0.66 H new ATOM 51 N LYS A 4 1.364 -7.403 -6.169 1.00 0.29 N ATOM 52 CA LYS A 4 0.409 -7.157 -7.241 1.00 0.31 C ATOM 53 C LYS A 4 -0.144 -5.736 -7.180 1.00 0.30 C ATOM 54 O LYS A 4 -0.356 -5.185 -6.100 1.00 0.30 O ATOM 55 CB LYS A 4 -0.736 -8.176 -7.171 1.00 0.32 C ATOM 56 CG LYS A 4 -1.764 -7.885 -6.086 1.00 0.31 C ATOM 57 CD LYS A 4 -1.837 -9.009 -5.068 1.00 0.40 C ATOM 58 CE LYS A 4 -3.156 -8.997 -4.313 1.00 0.44 C ATOM 59 NZ LYS A 4 -4.298 -9.398 -5.180 1.00 1.09 N ATOM 0 H LYS A 4 0.982 -7.297 -5.229 1.00 0.29 H new ATOM 0 HA LYS A 4 0.932 -7.270 -8.190 1.00 0.31 H new ATOM 0 HB2 LYS A 4 -1.241 -8.205 -8.136 1.00 0.32 H new ATOM 0 HB3 LYS A 4 -0.316 -9.167 -7.001 1.00 0.32 H new ATOM 0 HG2 LYS A 4 -1.508 -6.953 -5.582 1.00 0.31 H new ATOM 0 HG3 LYS A 4 -2.744 -7.742 -6.542 1.00 0.31 H new ATOM 0 HD2 LYS A 4 -1.716 -9.967 -5.574 1.00 0.40 H new ATOM 0 HD3 LYS A 4 -1.012 -8.915 -4.362 1.00 0.40 H new ATOM 0 HE2 LYS A 4 -3.092 -9.674 -3.461 1.00 0.44 H new ATOM 0 HE3 LYS A 4 -3.337 -7.999 -3.914 1.00 0.44 H new ATOM 0 HZ1 LYS A 4 -5.106 -9.672 -4.585 1.00 1.09 H new ATOM 0 HZ2 LYS A 4 -4.570 -8.599 -5.787 1.00 1.09 H new ATOM 0 HZ3 LYS A 4 -4.017 -10.204 -5.774 1.00 1.09 H new ATOM 73 N ILE A 5 -0.381 -5.152 -8.350 1.00 0.31 N ATOM 74 CA ILE A 5 -0.942 -3.810 -8.439 1.00 0.33 C ATOM 75 C ILE A 5 -2.321 -3.854 -9.082 1.00 0.33 C ATOM 76 O ILE A 5 -2.466 -4.275 -10.229 1.00 0.42 O ATOM 77 CB ILE A 5 -0.041 -2.864 -9.252 1.00 0.45 C ATOM 78 CG1 ILE A 5 1.410 -2.982 -8.788 1.00 0.50 C ATOM 79 CG2 ILE A 5 -0.528 -1.429 -9.120 1.00 0.47 C ATOM 80 CD1 ILE A 5 1.578 -2.858 -7.291 1.00 0.80 C ATOM 0 H ILE A 5 -0.192 -5.589 -9.252 1.00 0.31 H new ATOM 0 HA ILE A 5 -1.016 -3.427 -7.421 1.00 0.33 H new ATOM 0 HB ILE A 5 -0.091 -3.151 -10.302 1.00 0.45 H new ATOM 0 HG12 ILE A 5 1.809 -3.943 -9.112 1.00 0.50 H new ATOM 0 HG13 ILE A 5 2.003 -2.209 -9.277 1.00 0.50 H new ATOM 0 HG21 ILE A 5 0.119 -0.771 -9.700 1.00 0.47 H new ATOM 0 HG22 ILE A 5 -1.549 -1.356 -9.493 1.00 0.47 H new ATOM 0 HG23 ILE A 5 -0.503 -1.131 -8.072 1.00 0.47 H new ATOM 0 HD11 ILE A 5 2.633 -2.952 -7.034 1.00 0.80 H new ATOM 0 HD12 ILE A 5 1.209 -1.886 -6.963 1.00 0.80 H new ATOM 0 HD13 ILE A 5 1.013 -3.647 -6.795 1.00 0.80 H new ATOM 92 N GLU A 6 -3.334 -3.435 -8.334 1.00 0.29 N ATOM 93 CA GLU A 6 -4.703 -3.459 -8.835 1.00 0.34 C ATOM 94 C GLU A 6 -5.543 -2.352 -8.210 1.00 0.31 C ATOM 95 O GLU A 6 -5.300 -1.934 -7.079 1.00 0.32 O ATOM 96 CB GLU A 6 -5.343 -4.818 -8.544 1.00 0.41 C ATOM 97 CG GLU A 6 -6.013 -5.449 -9.753 1.00 0.79 C ATOM 98 CD GLU A 6 -5.613 -6.898 -9.950 1.00 1.35 C ATOM 99 OE1 GLU A 6 -5.339 -7.580 -8.940 1.00 2.00 O ATOM 100 OE2 GLU A 6 -5.573 -7.351 -11.114 1.00 1.86 O ATOM 0 H GLU A 6 -3.235 -3.077 -7.384 1.00 0.29 H new ATOM 0 HA GLU A 6 -4.668 -3.293 -9.912 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -4.578 -5.497 -8.168 1.00 0.41 H new ATOM 0 HB3 GLU A 6 -6.081 -4.700 -7.751 1.00 0.41 H new ATOM 0 HG2 GLU A 6 -7.095 -5.387 -9.638 1.00 0.79 H new ATOM 0 HG3 GLU A 6 -5.754 -4.880 -10.646 1.00 0.79 H new ATOM 107 N LYS A 7 -6.543 -1.893 -8.955 1.00 0.36 N ATOM 108 CA LYS A 7 -7.441 -0.851 -8.475 1.00 0.36 C ATOM 109 C LYS A 7 -8.854 -1.405 -8.299 1.00 0.37 C ATOM 110 O LYS A 7 -9.626 -1.472 -9.256 1.00 0.43 O ATOM 111 CB LYS A 7 -7.461 0.327 -9.452 1.00 0.42 C ATOM 112 CG LYS A 7 -6.185 1.155 -9.434 1.00 0.51 C ATOM 113 CD LYS A 7 -5.716 1.484 -10.842 1.00 0.76 C ATOM 114 CE LYS A 7 -4.719 2.631 -10.846 1.00 1.18 C ATOM 115 NZ LYS A 7 -5.300 3.876 -10.274 1.00 1.91 N ATOM 0 H LYS A 7 -6.752 -2.228 -9.896 1.00 0.36 H new ATOM 0 HA LYS A 7 -7.077 -0.502 -7.509 1.00 0.36 H new ATOM 0 HB2 LYS A 7 -7.624 -0.051 -10.461 1.00 0.42 H new ATOM 0 HB3 LYS A 7 -8.306 0.972 -9.213 1.00 0.42 H new ATOM 0 HG2 LYS A 7 -6.357 2.079 -8.881 1.00 0.51 H new ATOM 0 HG3 LYS A 7 -5.403 0.609 -8.907 1.00 0.51 H new ATOM 0 HD2 LYS A 7 -5.258 0.602 -11.289 1.00 0.76 H new ATOM 0 HD3 LYS A 7 -6.575 1.745 -11.460 1.00 0.76 H new ATOM 0 HE2 LYS A 7 -3.836 2.346 -10.273 1.00 1.18 H new ATOM 0 HE3 LYS A 7 -4.389 2.821 -11.867 1.00 1.18 H new ATOM 0 HZ1 LYS A 7 -5.157 4.663 -10.939 1.00 1.91 H new ATOM 0 HZ2 LYS A 7 -6.318 3.741 -10.111 1.00 1.91 H new ATOM 0 HZ3 LYS A 7 -4.831 4.095 -9.372 1.00 1.91 H new ATOM 129 N PRO A 8 -9.232 -1.756 -7.057 1.00 0.35 N ATOM 130 CA PRO A 8 -10.543 -2.342 -6.772 1.00 0.39 C ATOM 131 C PRO A 8 -11.694 -1.517 -7.329 1.00 0.51 C ATOM 132 O PRO A 8 -11.722 -0.293 -7.198 1.00 0.72 O ATOM 133 CB PRO A 8 -10.602 -2.347 -5.247 1.00 0.44 C ATOM 134 CG PRO A 8 -9.182 -2.439 -4.812 1.00 0.60 C ATOM 135 CD PRO A 8 -8.362 -1.743 -5.865 1.00 0.33 C ATOM 0 HA PRO A 8 -10.648 -3.325 -7.231 1.00 0.39 H new ATOM 0 HB2 PRO A 8 -11.074 -1.441 -4.866 1.00 0.44 H new ATOM 0 HB3 PRO A 8 -11.185 -3.190 -4.876 1.00 0.44 H new ATOM 0 HG2 PRO A 8 -9.044 -1.967 -3.839 1.00 0.60 H new ATOM 0 HG3 PRO A 8 -8.876 -3.480 -4.708 1.00 0.60 H new ATOM 0 HD2 PRO A 8 -8.108 -0.726 -5.566 1.00 0.33 H new ATOM 0 HD3 PRO A 8 -7.423 -2.265 -6.050 1.00 0.33 H new ATOM 143 N THR A 9 -12.644 -2.205 -7.949 1.00 0.48 N ATOM 144 CA THR A 9 -13.822 -1.555 -8.513 1.00 0.63 C ATOM 145 C THR A 9 -14.942 -1.487 -7.480 1.00 0.87 C ATOM 146 O THR A 9 -14.993 -2.299 -6.556 1.00 1.46 O ATOM 147 CB THR A 9 -14.308 -2.300 -9.764 1.00 0.64 C ATOM 148 OG1 THR A 9 -15.669 -2.006 -10.025 1.00 1.47 O ATOM 149 CG2 THR A 9 -14.182 -3.805 -9.666 1.00 1.31 C ATOM 0 H THR A 9 -12.622 -3.217 -8.075 1.00 0.48 H new ATOM 0 HA THR A 9 -13.543 -0.540 -8.798 1.00 0.63 H new ATOM 0 HB THR A 9 -13.660 -1.951 -10.568 1.00 0.64 H new ATOM 0 HG1 THR A 9 -15.960 -2.489 -10.827 1.00 1.47 H new ATOM 0 HG21 THR A 9 -14.545 -4.261 -10.587 1.00 1.31 H new ATOM 0 HG22 THR A 9 -13.136 -4.074 -9.516 1.00 1.31 H new ATOM 0 HG23 THR A 9 -14.774 -4.166 -8.825 1.00 1.31 H new ATOM 157 N PRO A 10 -15.858 -0.516 -7.622 1.00 0.75 N ATOM 158 CA PRO A 10 -16.987 -0.347 -6.709 1.00 1.04 C ATOM 159 C PRO A 10 -17.606 -1.680 -6.300 1.00 0.88 C ATOM 160 O PRO A 10 -18.147 -1.812 -5.202 1.00 1.00 O ATOM 161 CB PRO A 10 -17.992 0.491 -7.522 1.00 1.48 C ATOM 162 CG PRO A 10 -17.360 0.717 -8.863 1.00 1.30 C ATOM 163 CD PRO A 10 -15.887 0.489 -8.686 1.00 0.69 C ATOM 0 HA PRO A 10 -16.685 0.124 -5.774 1.00 1.04 H new ATOM 0 HB2 PRO A 10 -18.943 -0.032 -7.623 1.00 1.48 H new ATOM 0 HB3 PRO A 10 -18.200 1.439 -7.025 1.00 1.48 H new ATOM 0 HG2 PRO A 10 -17.772 0.033 -9.606 1.00 1.30 H new ATOM 0 HG3 PRO A 10 -17.556 1.729 -9.218 1.00 1.30 H new ATOM 0 HD2 PRO A 10 -15.418 0.128 -9.601 1.00 0.69 H new ATOM 0 HD3 PRO A 10 -15.365 1.402 -8.399 1.00 0.69 H new ATOM 171 N GLU A 11 -17.510 -2.671 -7.182 1.00 0.71 N ATOM 172 CA GLU A 11 -18.057 -3.993 -6.909 1.00 0.78 C ATOM 173 C GLU A 11 -17.172 -4.763 -5.932 1.00 0.67 C ATOM 174 O GLU A 11 -17.669 -5.463 -5.050 1.00 0.75 O ATOM 175 CB GLU A 11 -18.204 -4.786 -8.209 1.00 0.84 C ATOM 176 CG GLU A 11 -19.006 -4.061 -9.276 1.00 1.27 C ATOM 177 CD GLU A 11 -20.380 -4.667 -9.484 1.00 2.11 C ATOM 178 OE1 GLU A 11 -20.488 -5.911 -9.466 1.00 2.59 O ATOM 179 OE2 GLU A 11 -21.348 -3.897 -9.664 1.00 2.71 O ATOM 0 H GLU A 11 -17.058 -2.582 -8.092 1.00 0.71 H new ATOM 0 HA GLU A 11 -19.039 -3.861 -6.455 1.00 0.78 H new ATOM 0 HB2 GLU A 11 -17.212 -5.011 -8.602 1.00 0.84 H new ATOM 0 HB3 GLU A 11 -18.684 -5.740 -7.991 1.00 0.84 H new ATOM 0 HG2 GLU A 11 -19.114 -3.013 -8.995 1.00 1.27 H new ATOM 0 HG3 GLU A 11 -18.456 -4.084 -10.217 1.00 1.27 H new ATOM 186 N LYS A 12 -15.859 -4.648 -6.110 1.00 0.56 N ATOM 187 CA LYS A 12 -14.909 -5.331 -5.242 1.00 0.53 C ATOM 188 C LYS A 12 -14.798 -4.625 -3.896 1.00 0.48 C ATOM 189 O LYS A 12 -14.718 -5.267 -2.848 1.00 0.50 O ATOM 190 CB LYS A 12 -13.533 -5.397 -5.909 1.00 0.53 C ATOM 191 CG LYS A 12 -12.793 -6.700 -5.650 1.00 0.86 C ATOM 192 CD LYS A 12 -12.312 -7.336 -6.945 1.00 0.66 C ATOM 193 CE LYS A 12 -11.049 -6.666 -7.459 1.00 0.83 C ATOM 194 NZ LYS A 12 -9.919 -7.629 -7.580 1.00 1.47 N ATOM 0 H LYS A 12 -15.430 -4.088 -6.847 1.00 0.56 H new ATOM 0 HA LYS A 12 -15.273 -6.344 -5.073 1.00 0.53 H new ATOM 0 HB2 LYS A 12 -13.653 -5.265 -6.984 1.00 0.53 H new ATOM 0 HB3 LYS A 12 -12.925 -4.566 -5.551 1.00 0.53 H new ATOM 0 HG2 LYS A 12 -11.940 -6.512 -4.998 1.00 0.86 H new ATOM 0 HG3 LYS A 12 -13.449 -7.394 -5.125 1.00 0.86 H new ATOM 0 HD2 LYS A 12 -12.122 -8.397 -6.782 1.00 0.66 H new ATOM 0 HD3 LYS A 12 -13.096 -7.265 -7.699 1.00 0.66 H new ATOM 0 HE2 LYS A 12 -11.247 -6.215 -8.431 1.00 0.83 H new ATOM 0 HE3 LYS A 12 -10.767 -5.858 -6.784 1.00 0.83 H new ATOM 0 HZ1 LYS A 12 -9.076 -7.133 -7.934 1.00 1.47 H new ATOM 0 HZ2 LYS A 12 -9.712 -8.041 -6.648 1.00 1.47 H new ATOM 0 HZ3 LYS A 12 -10.178 -8.387 -8.243 1.00 1.47 H new ATOM 208 N LEU A 13 -14.793 -3.299 -3.936 1.00 0.48 N ATOM 209 CA LEU A 13 -14.683 -2.494 -2.727 1.00 0.48 C ATOM 210 C LEU A 13 -15.820 -2.798 -1.755 1.00 0.51 C ATOM 211 O LEU A 13 -15.654 -2.687 -0.541 1.00 0.50 O ATOM 212 CB LEU A 13 -14.676 -1.007 -3.083 1.00 0.60 C ATOM 213 CG LEU A 13 -13.471 -0.554 -3.910 1.00 0.61 C ATOM 214 CD1 LEU A 13 -13.828 0.658 -4.759 1.00 0.93 C ATOM 215 CD2 LEU A 13 -12.289 -0.244 -3.005 1.00 0.71 C ATOM 0 H LEU A 13 -14.864 -2.756 -4.797 1.00 0.48 H new ATOM 0 HA LEU A 13 -13.743 -2.748 -2.236 1.00 0.48 H new ATOM 0 HB2 LEU A 13 -15.587 -0.775 -3.635 1.00 0.60 H new ATOM 0 HB3 LEU A 13 -14.706 -0.426 -2.161 1.00 0.60 H new ATOM 0 HG LEU A 13 -13.188 -1.368 -4.578 1.00 0.61 H new ATOM 0 HD11 LEU A 13 -12.958 0.965 -5.339 1.00 0.93 H new ATOM 0 HD12 LEU A 13 -14.643 0.401 -5.435 1.00 0.93 H new ATOM 0 HD13 LEU A 13 -14.139 1.477 -4.111 1.00 0.93 H new ATOM 0 HD21 LEU A 13 -11.441 0.077 -3.611 1.00 0.71 H new ATOM 0 HD22 LEU A 13 -12.561 0.552 -2.311 1.00 0.71 H new ATOM 0 HD23 LEU A 13 -12.016 -1.138 -2.444 1.00 0.71 H new ATOM 227 N LYS A 14 -16.974 -3.180 -2.294 1.00 0.61 N ATOM 228 CA LYS A 14 -18.129 -3.498 -1.461 1.00 0.72 C ATOM 229 C LYS A 14 -17.756 -4.535 -0.407 1.00 0.73 C ATOM 230 O LYS A 14 -18.003 -4.343 0.783 1.00 0.79 O ATOM 231 CB LYS A 14 -19.278 -4.022 -2.324 1.00 0.82 C ATOM 232 CG LYS A 14 -20.363 -2.991 -2.589 1.00 0.86 C ATOM 233 CD LYS A 14 -21.470 -3.561 -3.461 1.00 1.29 C ATOM 234 CE LYS A 14 -22.695 -2.661 -3.464 1.00 1.57 C ATOM 235 NZ LYS A 14 -23.955 -3.436 -3.293 1.00 2.01 N ATOM 0 H LYS A 14 -17.134 -3.276 -3.297 1.00 0.61 H new ATOM 0 HA LYS A 14 -18.452 -2.586 -0.958 1.00 0.72 H new ATOM 0 HB2 LYS A 14 -18.877 -4.367 -3.277 1.00 0.82 H new ATOM 0 HB3 LYS A 14 -19.724 -4.887 -1.834 1.00 0.82 H new ATOM 0 HG2 LYS A 14 -20.783 -2.651 -1.642 1.00 0.86 H new ATOM 0 HG3 LYS A 14 -19.927 -2.119 -3.076 1.00 0.86 H new ATOM 0 HD2 LYS A 14 -21.105 -3.684 -4.481 1.00 1.29 H new ATOM 0 HD3 LYS A 14 -21.746 -4.552 -3.100 1.00 1.29 H new ATOM 0 HE2 LYS A 14 -22.608 -1.928 -2.662 1.00 1.57 H new ATOM 0 HE3 LYS A 14 -22.735 -2.106 -4.401 1.00 1.57 H new ATOM 0 HZ1 LYS A 14 -24.766 -2.785 -3.301 1.00 2.01 H new ATOM 0 HZ2 LYS A 14 -24.051 -4.119 -4.072 1.00 2.01 H new ATOM 0 HZ3 LYS A 14 -23.929 -3.946 -2.387 1.00 2.01 H new ATOM 249 N GLU A 15 -17.128 -5.618 -0.852 1.00 0.72 N ATOM 250 CA GLU A 15 -16.668 -6.662 0.055 1.00 0.79 C ATOM 251 C GLU A 15 -15.350 -6.253 0.710 1.00 0.73 C ATOM 252 O GLU A 15 -15.006 -6.725 1.793 1.00 0.77 O ATOM 253 CB GLU A 15 -16.493 -7.984 -0.697 1.00 0.85 C ATOM 254 CG GLU A 15 -17.674 -8.336 -1.589 1.00 1.40 C ATOM 255 CD GLU A 15 -18.052 -9.803 -1.506 1.00 1.73 C ATOM 256 OE1 GLU A 15 -17.223 -10.652 -1.895 1.00 2.35 O ATOM 257 OE2 GLU A 15 -19.175 -10.101 -1.050 1.00 1.86 O ATOM 0 H GLU A 15 -16.926 -5.795 -1.836 1.00 0.72 H new ATOM 0 HA GLU A 15 -17.419 -6.799 0.833 1.00 0.79 H new ATOM 0 HB2 GLU A 15 -15.591 -7.929 -1.307 1.00 0.85 H new ATOM 0 HB3 GLU A 15 -16.342 -8.786 0.025 1.00 0.85 H new ATOM 0 HG2 GLU A 15 -18.532 -7.727 -1.306 1.00 1.40 H new ATOM 0 HG3 GLU A 15 -17.432 -8.085 -2.622 1.00 1.40 H new ATOM 264 N LEU A 16 -14.619 -5.368 0.036 1.00 0.68 N ATOM 265 CA LEU A 16 -13.343 -4.874 0.536 1.00 0.64 C ATOM 266 C LEU A 16 -13.525 -3.605 1.367 1.00 0.55 C ATOM 267 O LEU A 16 -12.561 -2.878 1.598 1.00 0.51 O ATOM 268 CB LEU A 16 -12.396 -4.593 -0.636 1.00 0.68 C ATOM 269 CG LEU A 16 -11.313 -5.650 -0.876 1.00 0.99 C ATOM 270 CD1 LEU A 16 -11.877 -7.053 -0.701 1.00 1.54 C ATOM 271 CD2 LEU A 16 -10.715 -5.486 -2.264 1.00 1.21 C ATOM 0 H LEU A 16 -14.894 -4.977 -0.865 1.00 0.68 H new ATOM 0 HA LEU A 16 -12.913 -5.643 1.178 1.00 0.64 H new ATOM 0 HB2 LEU A 16 -12.990 -4.493 -1.545 1.00 0.68 H new ATOM 0 HB3 LEU A 16 -11.910 -3.632 -0.466 1.00 0.68 H new ATOM 0 HG LEU A 16 -10.525 -5.507 -0.137 1.00 0.99 H new ATOM 0 HD11 LEU A 16 -11.090 -7.786 -0.876 1.00 1.54 H new ATOM 0 HD12 LEU A 16 -12.260 -7.167 0.313 1.00 1.54 H new ATOM 0 HD13 LEU A 16 -12.686 -7.212 -1.414 1.00 1.54 H new ATOM 0 HD21 LEU A 16 -9.947 -6.243 -2.421 1.00 1.21 H new ATOM 0 HD22 LEU A 16 -11.498 -5.602 -3.014 1.00 1.21 H new ATOM 0 HD23 LEU A 16 -10.271 -4.495 -2.354 1.00 1.21 H new ATOM 283 N SER A 17 -14.779 -3.321 1.758 1.00 0.55 N ATOM 284 CA SER A 17 -15.129 -2.122 2.533 1.00 0.51 C ATOM 285 C SER A 17 -13.991 -1.644 3.431 1.00 0.44 C ATOM 286 O SER A 17 -13.901 -2.019 4.599 1.00 0.47 O ATOM 287 CB SER A 17 -16.367 -2.401 3.388 1.00 0.57 C ATOM 288 OG SER A 17 -17.460 -2.810 2.585 1.00 0.72 O ATOM 0 H SER A 17 -15.578 -3.918 1.545 1.00 0.55 H new ATOM 0 HA SER A 17 -15.331 -1.328 1.814 1.00 0.51 H new ATOM 0 HB2 SER A 17 -16.140 -3.176 4.120 1.00 0.57 H new ATOM 0 HB3 SER A 17 -16.637 -1.504 3.946 1.00 0.57 H new ATOM 0 HG SER A 17 -17.236 -3.649 2.130 1.00 0.72 H new ATOM 294 N VAL A 18 -13.132 -0.798 2.871 1.00 0.41 N ATOM 295 CA VAL A 18 -12.006 -0.247 3.611 1.00 0.39 C ATOM 296 C VAL A 18 -12.484 0.690 4.717 1.00 0.41 C ATOM 297 O VAL A 18 -11.767 0.945 5.685 1.00 0.63 O ATOM 298 CB VAL A 18 -11.042 0.509 2.679 1.00 0.45 C ATOM 299 CG1 VAL A 18 -10.555 -0.404 1.564 1.00 0.52 C ATOM 300 CG2 VAL A 18 -11.714 1.749 2.107 1.00 1.10 C ATOM 0 H VAL A 18 -13.196 -0.479 1.904 1.00 0.41 H new ATOM 0 HA VAL A 18 -11.474 -1.086 4.060 1.00 0.39 H new ATOM 0 HB VAL A 18 -10.178 0.829 3.261 1.00 0.45 H new ATOM 0 HG11 VAL A 18 -9.874 0.146 0.914 1.00 0.52 H new ATOM 0 HG12 VAL A 18 -10.034 -1.259 1.995 1.00 0.52 H new ATOM 0 HG13 VAL A 18 -11.408 -0.755 0.983 1.00 0.52 H new ATOM 0 HG21 VAL A 18 -11.017 2.270 1.451 1.00 1.10 H new ATOM 0 HG22 VAL A 18 -12.597 1.455 1.539 1.00 1.10 H new ATOM 0 HG23 VAL A 18 -12.010 2.411 2.921 1.00 1.10 H new ATOM 310 N GLU A 19 -13.705 1.192 4.567 1.00 0.44 N ATOM 311 CA GLU A 19 -14.301 2.084 5.553 1.00 0.47 C ATOM 312 C GLU A 19 -14.173 1.505 6.956 1.00 0.44 C ATOM 313 O GLU A 19 -13.968 2.234 7.927 1.00 0.53 O ATOM 314 CB GLU A 19 -15.776 2.302 5.224 1.00 0.51 C ATOM 315 CG GLU A 19 -16.489 1.025 4.807 1.00 0.50 C ATOM 316 CD GLU A 19 -17.726 0.748 5.639 1.00 0.81 C ATOM 317 OE1 GLU A 19 -17.700 1.038 6.853 1.00 1.39 O ATOM 318 OE2 GLU A 19 -18.719 0.241 5.077 1.00 1.36 O ATOM 0 H GLU A 19 -14.304 0.994 3.766 1.00 0.44 H new ATOM 0 HA GLU A 19 -13.771 3.036 5.521 1.00 0.47 H new ATOM 0 HB2 GLU A 19 -16.278 2.724 6.095 1.00 0.51 H new ATOM 0 HB3 GLU A 19 -15.859 3.036 4.422 1.00 0.51 H new ATOM 0 HG2 GLU A 19 -16.771 1.098 3.757 1.00 0.50 H new ATOM 0 HG3 GLU A 19 -15.801 0.184 4.895 1.00 0.50 H new ATOM 325 N LYS A 20 -14.317 0.190 7.055 1.00 0.38 N ATOM 326 CA LYS A 20 -14.222 -0.498 8.337 1.00 0.38 C ATOM 327 C LYS A 20 -12.775 -0.556 8.819 1.00 0.34 C ATOM 328 O LYS A 20 -12.515 -0.753 10.006 1.00 0.39 O ATOM 329 CB LYS A 20 -14.788 -1.921 8.232 1.00 0.42 C ATOM 330 CG LYS A 20 -15.861 -2.089 7.165 1.00 0.51 C ATOM 331 CD LYS A 20 -16.625 -3.391 7.341 1.00 0.54 C ATOM 332 CE LYS A 20 -18.127 -3.158 7.361 1.00 1.69 C ATOM 333 NZ LYS A 20 -18.780 -3.842 8.511 1.00 2.00 N ATOM 0 H LYS A 20 -14.501 -0.423 6.261 1.00 0.38 H new ATOM 0 HA LYS A 20 -14.811 0.066 9.060 1.00 0.38 H new ATOM 0 HB2 LYS A 20 -13.971 -2.610 8.021 1.00 0.42 H new ATOM 0 HB3 LYS A 20 -15.204 -2.207 9.198 1.00 0.42 H new ATOM 0 HG2 LYS A 20 -16.555 -1.250 7.211 1.00 0.51 H new ATOM 0 HG3 LYS A 20 -15.400 -2.068 6.178 1.00 0.51 H new ATOM 0 HD2 LYS A 20 -16.373 -4.074 6.530 1.00 0.54 H new ATOM 0 HD3 LYS A 20 -16.318 -3.871 8.270 1.00 0.54 H new ATOM 0 HE2 LYS A 20 -18.328 -2.088 7.414 1.00 1.69 H new ATOM 0 HE3 LYS A 20 -18.563 -3.519 6.429 1.00 1.69 H new ATOM 0 HZ1 LYS A 20 -19.803 -3.658 8.489 1.00 2.00 H new ATOM 0 HZ2 LYS A 20 -18.610 -4.866 8.448 1.00 2.00 H new ATOM 0 HZ3 LYS A 20 -18.383 -3.480 9.401 1.00 2.00 H new ATOM 347 N TRP A 21 -11.835 -0.387 7.892 1.00 0.31 N ATOM 348 CA TRP A 21 -10.419 -0.440 8.223 1.00 0.32 C ATOM 349 C TRP A 21 -9.922 0.934 8.662 1.00 0.31 C ATOM 350 O TRP A 21 -10.429 1.958 8.205 1.00 0.39 O ATOM 351 CB TRP A 21 -9.594 -0.915 7.017 1.00 0.35 C ATOM 352 CG TRP A 21 -10.233 -1.999 6.191 1.00 0.33 C ATOM 353 CD1 TRP A 21 -11.384 -2.693 6.459 1.00 0.34 C ATOM 354 CD2 TRP A 21 -9.743 -2.511 4.943 1.00 0.35 C ATOM 355 NE1 TRP A 21 -11.638 -3.593 5.453 1.00 0.36 N ATOM 356 CE2 TRP A 21 -10.647 -3.502 4.512 1.00 0.37 C ATOM 357 CE3 TRP A 21 -8.633 -2.218 4.144 1.00 0.39 C ATOM 358 CZ2 TRP A 21 -10.467 -4.205 3.323 1.00 0.43 C ATOM 359 CZ3 TRP A 21 -8.455 -2.919 2.966 1.00 0.44 C ATOM 360 CH2 TRP A 21 -9.369 -3.902 2.564 1.00 0.46 C ATOM 0 H TRP A 21 -12.031 -0.212 6.906 1.00 0.31 H new ATOM 0 HA TRP A 21 -10.294 -1.149 9.041 1.00 0.32 H new ATOM 0 HB2 TRP A 21 -9.396 -0.058 6.373 1.00 0.35 H new ATOM 0 HB3 TRP A 21 -8.629 -1.274 7.376 1.00 0.35 H new ATOM 0 HD1 TRP A 21 -12.001 -2.553 7.334 1.00 0.34 H new ATOM 0 HE1 TRP A 21 -12.436 -4.227 5.413 1.00 0.36 H new ATOM 0 HE3 TRP A 21 -7.927 -1.457 4.442 1.00 0.39 H new ATOM 0 HZ2 TRP A 21 -11.170 -4.963 3.011 1.00 0.43 H new ATOM 0 HZ3 TRP A 21 -7.597 -2.706 2.345 1.00 0.44 H new ATOM 0 HH2 TRP A 21 -9.204 -4.431 1.637 1.00 0.46 H new ATOM 371 N PRO A 22 -8.913 0.980 9.548 1.00 0.34 N ATOM 372 CA PRO A 22 -8.336 2.241 10.015 1.00 0.39 C ATOM 373 C PRO A 22 -7.955 3.146 8.852 1.00 0.34 C ATOM 374 O PRO A 22 -8.222 2.826 7.694 1.00 0.48 O ATOM 375 CB PRO A 22 -7.081 1.819 10.792 1.00 0.51 C ATOM 376 CG PRO A 22 -6.880 0.372 10.483 1.00 0.42 C ATOM 377 CD PRO A 22 -8.234 -0.180 10.138 1.00 0.45 C ATOM 0 HA PRO A 22 -9.042 2.809 10.620 1.00 0.39 H new ATOM 0 HB2 PRO A 22 -6.216 2.408 10.487 1.00 0.51 H new ATOM 0 HB3 PRO A 22 -7.212 1.976 11.863 1.00 0.51 H new ATOM 0 HG2 PRO A 22 -6.186 0.245 9.652 1.00 0.42 H new ATOM 0 HG3 PRO A 22 -6.453 -0.152 11.338 1.00 0.42 H new ATOM 0 HD2 PRO A 22 -8.166 -1.010 9.435 1.00 0.45 H new ATOM 0 HD3 PRO A 22 -8.757 -0.551 11.020 1.00 0.45 H new ATOM 385 N ILE A 23 -7.321 4.270 9.160 1.00 0.38 N ATOM 386 CA ILE A 23 -6.909 5.207 8.129 1.00 0.36 C ATOM 387 C ILE A 23 -5.520 5.769 8.410 1.00 0.31 C ATOM 388 O ILE A 23 -5.129 5.940 9.565 1.00 0.32 O ATOM 389 CB ILE A 23 -7.907 6.372 7.997 1.00 0.47 C ATOM 390 CG1 ILE A 23 -9.317 5.832 7.743 1.00 1.15 C ATOM 391 CG2 ILE A 23 -7.485 7.311 6.877 1.00 0.97 C ATOM 392 CD1 ILE A 23 -10.112 5.596 9.009 1.00 1.60 C ATOM 0 H ILE A 23 -7.083 4.552 10.111 1.00 0.38 H new ATOM 0 HA ILE A 23 -6.885 4.650 7.192 1.00 0.36 H new ATOM 0 HB ILE A 23 -7.912 6.935 8.931 1.00 0.47 H new ATOM 0 HG12 ILE A 23 -9.858 6.535 7.110 1.00 1.15 H new ATOM 0 HG13 ILE A 23 -9.244 4.896 7.190 1.00 1.15 H new ATOM 0 HG21 ILE A 23 -8.202 8.128 6.798 1.00 0.97 H new ATOM 0 HG22 ILE A 23 -6.496 7.715 7.094 1.00 0.97 H new ATOM 0 HG23 ILE A 23 -7.454 6.763 5.935 1.00 0.97 H new ATOM 0 HD11 ILE A 23 -11.100 5.214 8.752 1.00 1.60 H new ATOM 0 HD12 ILE A 23 -9.593 4.870 9.634 1.00 1.60 H new ATOM 0 HD13 ILE A 23 -10.216 6.535 9.553 1.00 1.60 H new ATOM 404 N TRP A 24 -4.780 6.051 7.344 1.00 0.31 N ATOM 405 CA TRP A 24 -3.436 6.595 7.467 1.00 0.31 C ATOM 406 C TRP A 24 -3.315 7.914 6.713 1.00 0.31 C ATOM 407 O TRP A 24 -4.005 8.137 5.723 1.00 0.44 O ATOM 408 CB TRP A 24 -2.407 5.599 6.926 1.00 0.38 C ATOM 409 CG TRP A 24 -1.126 5.586 7.704 1.00 0.38 C ATOM 410 CD1 TRP A 24 -0.986 5.417 9.052 1.00 0.47 C ATOM 411 CD2 TRP A 24 0.197 5.754 7.180 1.00 0.44 C ATOM 412 NE1 TRP A 24 0.343 5.466 9.397 1.00 0.55 N ATOM 413 CE2 TRP A 24 1.089 5.672 8.266 1.00 0.51 C ATOM 414 CE3 TRP A 24 0.714 5.962 5.898 1.00 0.55 C ATOM 415 CZ2 TRP A 24 2.467 5.794 8.108 1.00 0.61 C ATOM 416 CZ3 TRP A 24 2.082 6.083 5.744 1.00 0.66 C ATOM 417 CH2 TRP A 24 2.945 5.998 6.844 1.00 0.66 C ATOM 0 H TRP A 24 -5.091 5.911 6.383 1.00 0.31 H new ATOM 0 HA TRP A 24 -3.241 6.775 8.524 1.00 0.31 H new ATOM 0 HB2 TRP A 24 -2.840 4.599 6.936 1.00 0.38 H new ATOM 0 HB3 TRP A 24 -2.189 5.841 5.886 1.00 0.38 H new ATOM 0 HD1 TRP A 24 -1.801 5.267 9.745 1.00 0.47 H new ATOM 0 HE1 TRP A 24 0.714 5.365 10.342 1.00 0.55 H new ATOM 0 HE3 TRP A 24 0.056 6.027 5.044 1.00 0.55 H new ATOM 0 HZ2 TRP A 24 3.135 5.730 8.955 1.00 0.61 H new ATOM 0 HZ3 TRP A 24 2.493 6.246 4.759 1.00 0.66 H new ATOM 0 HH2 TRP A 24 4.010 6.096 6.690 1.00 0.66 H new ATOM 428 N GLU A 25 -2.433 8.784 7.189 1.00 0.34 N ATOM 429 CA GLU A 25 -2.196 10.070 6.543 1.00 0.36 C ATOM 430 C GLU A 25 -0.700 10.332 6.446 1.00 0.37 C ATOM 431 O GLU A 25 0.021 10.210 7.435 1.00 0.42 O ATOM 432 CB GLU A 25 -2.879 11.201 7.322 1.00 0.39 C ATOM 433 CG GLU A 25 -2.969 10.951 8.819 1.00 0.98 C ATOM 434 CD GLU A 25 -3.455 12.166 9.585 1.00 1.52 C ATOM 435 OE1 GLU A 25 -2.628 13.055 9.876 1.00 1.91 O ATOM 436 OE2 GLU A 25 -4.664 12.227 9.895 1.00 2.05 O ATOM 0 H GLU A 25 -1.868 8.622 8.023 1.00 0.34 H new ATOM 0 HA GLU A 25 -2.620 10.039 5.540 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -2.333 12.128 7.151 1.00 0.39 H new ATOM 0 HB3 GLU A 25 -3.884 11.346 6.927 1.00 0.39 H new ATOM 0 HG2 GLU A 25 -3.644 10.115 9.004 1.00 0.98 H new ATOM 0 HG3 GLU A 25 -1.989 10.658 9.194 1.00 0.98 H new ATOM 443 N LYS A 26 -0.226 10.671 5.250 1.00 0.39 N ATOM 444 CA LYS A 26 1.199 10.892 5.054 1.00 0.44 C ATOM 445 C LYS A 26 1.494 11.922 3.969 1.00 0.40 C ATOM 446 O LYS A 26 1.230 11.697 2.788 1.00 0.44 O ATOM 447 CB LYS A 26 1.887 9.569 4.707 1.00 0.51 C ATOM 448 CG LYS A 26 3.397 9.602 4.881 1.00 0.58 C ATOM 449 CD LYS A 26 3.791 10.120 6.255 1.00 1.19 C ATOM 450 CE LYS A 26 4.415 11.504 6.168 1.00 1.62 C ATOM 451 NZ LYS A 26 4.292 12.253 7.449 1.00 2.39 N ATOM 0 H LYS A 26 -0.799 10.796 4.416 1.00 0.39 H new ATOM 0 HA LYS A 26 1.591 11.289 5.990 1.00 0.44 H new ATOM 0 HB2 LYS A 26 1.475 8.779 5.335 1.00 0.51 H new ATOM 0 HB3 LYS A 26 1.655 9.309 3.674 1.00 0.51 H new ATOM 0 HG2 LYS A 26 3.802 8.600 4.739 1.00 0.58 H new ATOM 0 HG3 LYS A 26 3.839 10.236 4.112 1.00 0.58 H new ATOM 0 HD2 LYS A 26 2.912 10.155 6.898 1.00 1.19 H new ATOM 0 HD3 LYS A 26 4.496 9.430 6.717 1.00 1.19 H new ATOM 0 HE2 LYS A 26 5.468 11.411 5.902 1.00 1.62 H new ATOM 0 HE3 LYS A 26 3.934 12.069 5.370 1.00 1.62 H new ATOM 0 HZ1 LYS A 26 4.730 13.191 7.346 1.00 2.39 H new ATOM 0 HZ2 LYS A 26 3.287 12.365 7.691 1.00 2.39 H new ATOM 0 HZ3 LYS A 26 4.773 11.727 8.206 1.00 2.39 H new ATOM 465 N GLU A 27 2.104 13.028 4.382 1.00 0.49 N ATOM 466 CA GLU A 27 2.527 14.078 3.464 1.00 0.49 C ATOM 467 C GLU A 27 3.731 13.609 2.653 1.00 0.44 C ATOM 468 O GLU A 27 4.319 12.588 2.987 1.00 0.77 O ATOM 469 CB GLU A 27 2.867 15.360 4.228 1.00 0.72 C ATOM 470 CG GLU A 27 4.162 15.272 5.020 1.00 1.25 C ATOM 471 CD GLU A 27 5.215 16.246 4.528 1.00 1.93 C ATOM 472 OE1 GLU A 27 5.096 16.718 3.378 1.00 2.64 O ATOM 473 OE2 GLU A 27 6.159 16.536 5.293 1.00 2.20 O ATOM 0 H GLU A 27 2.318 13.221 5.360 1.00 0.49 H new ATOM 0 HA GLU A 27 1.704 14.295 2.783 1.00 0.49 H new ATOM 0 HB2 GLU A 27 2.939 16.186 3.521 1.00 0.72 H new ATOM 0 HB3 GLU A 27 2.049 15.594 4.910 1.00 0.72 H new ATOM 0 HG2 GLU A 27 3.954 15.468 6.072 1.00 1.25 H new ATOM 0 HG3 GLU A 27 4.554 14.257 4.957 1.00 1.25 H new ATOM 480 N VAL A 28 3.987 14.285 1.523 1.00 0.34 N ATOM 481 CA VAL A 28 5.080 13.943 0.587 1.00 0.26 C ATOM 482 C VAL A 28 6.450 13.736 1.261 1.00 0.28 C ATOM 483 O VAL A 28 7.411 14.439 0.950 1.00 0.43 O ATOM 484 CB VAL A 28 5.230 15.046 -0.480 1.00 0.29 C ATOM 485 CG1 VAL A 28 6.322 14.691 -1.480 1.00 1.00 C ATOM 486 CG2 VAL A 28 3.906 15.285 -1.189 1.00 0.37 C ATOM 0 H VAL A 28 3.439 15.092 1.226 1.00 0.34 H new ATOM 0 HA VAL A 28 4.790 12.991 0.143 1.00 0.26 H new ATOM 0 HB VAL A 28 5.522 15.968 0.022 1.00 0.29 H new ATOM 0 HG11 VAL A 28 6.408 15.485 -2.222 1.00 1.00 H new ATOM 0 HG12 VAL A 28 7.272 14.579 -0.957 1.00 1.00 H new ATOM 0 HG13 VAL A 28 6.069 13.755 -1.978 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.031 16.067 -1.939 1.00 0.37 H new ATOM 0 HG22 VAL A 28 3.582 14.365 -1.675 1.00 0.37 H new ATOM 0 HG23 VAL A 28 3.155 15.595 -0.462 1.00 0.37 H new ATOM 496 N SER A 29 6.529 12.786 2.184 1.00 0.29 N ATOM 497 CA SER A 29 7.777 12.453 2.865 1.00 0.40 C ATOM 498 C SER A 29 8.482 11.274 2.187 1.00 0.35 C ATOM 499 O SER A 29 8.212 10.956 1.028 1.00 0.35 O ATOM 500 CB SER A 29 7.494 12.127 4.332 1.00 0.56 C ATOM 501 OG SER A 29 8.668 12.241 5.116 1.00 1.09 O ATOM 0 H SER A 29 5.732 12.224 2.483 1.00 0.29 H new ATOM 0 HA SER A 29 8.440 13.316 2.807 1.00 0.40 H new ATOM 0 HB2 SER A 29 6.729 12.802 4.717 1.00 0.56 H new ATOM 0 HB3 SER A 29 7.096 11.115 4.413 1.00 0.56 H new ATOM 0 HG SER A 29 8.634 11.595 5.852 1.00 1.09 H new ATOM 507 N GLU A 30 9.361 10.607 2.940 1.00 0.42 N ATOM 508 CA GLU A 30 10.052 9.411 2.464 1.00 0.41 C ATOM 509 C GLU A 30 10.427 8.537 3.658 1.00 0.50 C ATOM 510 O GLU A 30 11.065 9.005 4.600 1.00 0.70 O ATOM 511 CB GLU A 30 11.305 9.799 1.675 1.00 0.61 C ATOM 512 CG GLU A 30 11.037 10.072 0.204 1.00 0.76 C ATOM 513 CD GLU A 30 11.629 11.389 -0.262 1.00 1.14 C ATOM 514 OE1 GLU A 30 12.686 11.785 0.272 1.00 1.70 O ATOM 515 OE2 GLU A 30 11.034 12.023 -1.158 1.00 1.60 O ATOM 0 H GLU A 30 9.611 10.881 3.890 1.00 0.42 H new ATOM 0 HA GLU A 30 9.391 8.852 1.801 1.00 0.41 H new ATOM 0 HB2 GLU A 30 11.748 10.687 2.126 1.00 0.61 H new ATOM 0 HB3 GLU A 30 12.040 8.998 1.759 1.00 0.61 H new ATOM 0 HG2 GLU A 30 11.451 9.260 -0.394 1.00 0.76 H new ATOM 0 HG3 GLU A 30 9.961 10.080 0.030 1.00 0.76 H new ATOM 522 N PHE A 31 9.996 7.281 3.634 1.00 0.46 N ATOM 523 CA PHE A 31 10.247 6.374 4.748 1.00 0.63 C ATOM 524 C PHE A 31 10.900 5.070 4.308 1.00 0.58 C ATOM 525 O PHE A 31 10.621 4.556 3.225 1.00 0.48 O ATOM 526 CB PHE A 31 8.937 6.065 5.470 1.00 0.83 C ATOM 527 CG PHE A 31 8.230 7.284 5.981 1.00 0.84 C ATOM 528 CD1 PHE A 31 7.319 7.957 5.183 1.00 0.79 C ATOM 529 CD2 PHE A 31 8.479 7.757 7.257 1.00 1.70 C ATOM 530 CE1 PHE A 31 6.667 9.081 5.652 1.00 1.49 C ATOM 531 CE2 PHE A 31 7.831 8.879 7.731 1.00 2.52 C ATOM 532 CZ PHE A 31 6.919 9.543 6.922 1.00 2.40 C ATOM 0 H PHE A 31 9.474 6.869 2.860 1.00 0.46 H new ATOM 0 HA PHE A 31 10.942 6.879 5.419 1.00 0.63 H new ATOM 0 HB2 PHE A 31 8.275 5.530 4.790 1.00 0.83 H new ATOM 0 HB3 PHE A 31 9.142 5.397 6.307 1.00 0.83 H new ATOM 0 HD1 PHE A 31 7.117 7.599 4.184 1.00 0.79 H new ATOM 0 HD2 PHE A 31 9.188 7.243 7.889 1.00 1.70 H new ATOM 0 HE1 PHE A 31 5.959 9.597 5.021 1.00 1.49 H new ATOM 0 HE2 PHE A 31 8.033 9.240 8.729 1.00 2.52 H new ATOM 0 HZ PHE A 31 6.408 10.421 7.290 1.00 2.40 H new ATOM 542 N ASP A 32 11.716 4.504 5.192 1.00 0.73 N ATOM 543 CA ASP A 32 12.321 3.201 4.952 1.00 0.74 C ATOM 544 C ASP A 32 11.392 2.117 5.486 1.00 0.90 C ATOM 545 O ASP A 32 11.054 2.110 6.670 1.00 1.42 O ATOM 546 CB ASP A 32 13.693 3.111 5.623 1.00 1.06 C ATOM 547 CG ASP A 32 14.375 1.780 5.371 1.00 2.02 C ATOM 548 OD1 ASP A 32 14.235 1.244 4.252 1.00 2.89 O ATOM 549 OD2 ASP A 32 15.047 1.273 6.294 1.00 2.36 O ATOM 0 H ASP A 32 11.973 4.930 6.083 1.00 0.73 H new ATOM 0 HA ASP A 32 12.465 3.061 3.881 1.00 0.74 H new ATOM 0 HB2 ASP A 32 14.328 3.917 5.255 1.00 1.06 H new ATOM 0 HB3 ASP A 32 13.580 3.260 6.697 1.00 1.06 H new ATOM 554 N TRP A 33 10.943 1.233 4.605 1.00 0.63 N ATOM 555 CA TRP A 33 9.975 0.213 4.988 1.00 0.93 C ATOM 556 C TRP A 33 10.556 -1.193 4.900 1.00 0.61 C ATOM 557 O TRP A 33 11.140 -1.580 3.888 1.00 0.45 O ATOM 558 CB TRP A 33 8.741 0.317 4.090 1.00 1.36 C ATOM 559 CG TRP A 33 7.541 -0.404 4.622 1.00 1.58 C ATOM 560 CD1 TRP A 33 7.086 -0.408 5.908 1.00 2.21 C ATOM 561 CD2 TRP A 33 6.630 -1.213 3.869 1.00 1.38 C ATOM 562 NE1 TRP A 33 5.950 -1.177 6.003 1.00 2.32 N ATOM 563 CE2 TRP A 33 5.650 -1.681 4.765 1.00 1.76 C ATOM 564 CE3 TRP A 33 6.550 -1.588 2.526 1.00 1.34 C ATOM 565 CZ2 TRP A 33 4.605 -2.507 4.358 1.00 1.72 C ATOM 566 CZ3 TRP A 33 5.513 -2.406 2.123 1.00 1.52 C ATOM 567 CH2 TRP A 33 4.552 -2.859 3.037 1.00 1.51 C ATOM 0 H TRP A 33 11.231 1.201 3.627 1.00 0.63 H new ATOM 0 HA TRP A 33 9.701 0.390 6.028 1.00 0.93 H new ATOM 0 HB2 TRP A 33 8.490 1.369 3.954 1.00 1.36 H new ATOM 0 HB3 TRP A 33 8.985 -0.082 3.106 1.00 1.36 H new ATOM 0 HD1 TRP A 33 7.550 0.116 6.731 1.00 2.21 H new ATOM 0 HE1 TRP A 33 5.417 -1.345 6.857 1.00 2.32 H new ATOM 0 HE3 TRP A 33 7.287 -1.244 1.815 1.00 1.34 H new ATOM 0 HZ2 TRP A 33 3.863 -2.857 5.060 1.00 1.72 H new ATOM 0 HZ3 TRP A 33 5.441 -2.701 1.087 1.00 1.52 H new ATOM 0 HH2 TRP A 33 3.753 -3.499 2.692 1.00 1.51 H new ATOM 578 N TYR A 34 10.361 -1.959 5.969 1.00 0.69 N ATOM 579 CA TYR A 34 10.809 -3.344 6.021 1.00 0.52 C ATOM 580 C TYR A 34 9.639 -4.250 6.383 1.00 0.54 C ATOM 581 O TYR A 34 9.092 -4.164 7.482 1.00 0.68 O ATOM 582 CB TYR A 34 11.936 -3.507 7.042 1.00 0.70 C ATOM 583 CG TYR A 34 12.340 -4.945 7.274 1.00 0.67 C ATOM 584 CD1 TYR A 34 12.694 -5.766 6.212 1.00 0.86 C ATOM 585 CD2 TYR A 34 12.371 -5.479 8.556 1.00 0.78 C ATOM 586 CE1 TYR A 34 13.066 -7.082 6.420 1.00 0.98 C ATOM 587 CE2 TYR A 34 12.741 -6.793 8.773 1.00 0.87 C ATOM 588 CZ TYR A 34 13.077 -7.594 7.698 1.00 0.88 C ATOM 589 OH TYR A 34 13.457 -8.898 7.914 1.00 1.07 O ATOM 0 H TYR A 34 9.892 -1.639 6.816 1.00 0.69 H new ATOM 0 HA TYR A 34 11.191 -3.626 5.040 1.00 0.52 H new ATOM 0 HB2 TYR A 34 12.806 -2.944 6.703 1.00 0.70 H new ATOM 0 HB3 TYR A 34 11.622 -3.069 7.990 1.00 0.70 H new ATOM 0 HD1 TYR A 34 12.679 -5.371 5.207 1.00 0.86 H new ATOM 0 HD2 TYR A 34 12.102 -4.857 9.397 1.00 0.78 H new ATOM 0 HE1 TYR A 34 13.347 -7.705 5.584 1.00 0.98 H new ATOM 0 HE2 TYR A 34 12.767 -7.191 9.777 1.00 0.87 H new ATOM 0 HH TYR A 34 13.409 -9.098 8.872 1.00 1.07 H new ATOM 599 N TYR A 35 9.242 -5.100 5.444 1.00 0.46 N ATOM 600 CA TYR A 35 8.107 -5.988 5.651 1.00 0.52 C ATOM 601 C TYR A 35 8.430 -7.092 6.651 1.00 0.55 C ATOM 602 O TYR A 35 9.504 -7.691 6.609 1.00 0.73 O ATOM 603 CB TYR A 35 7.671 -6.601 4.320 1.00 0.51 C ATOM 604 CG TYR A 35 6.176 -6.710 4.172 1.00 0.79 C ATOM 605 CD1 TYR A 35 5.373 -5.580 4.198 1.00 1.33 C ATOM 606 CD2 TYR A 35 5.568 -7.947 4.011 1.00 1.06 C ATOM 607 CE1 TYR A 35 4.003 -5.678 4.067 1.00 1.67 C ATOM 608 CE2 TYR A 35 4.199 -8.053 3.877 1.00 1.31 C ATOM 609 CZ TYR A 35 3.421 -6.908 3.902 1.00 1.50 C ATOM 610 OH TYR A 35 2.058 -7.020 3.773 1.00 1.87 O ATOM 0 H TYR A 35 9.690 -5.192 4.532 1.00 0.46 H new ATOM 0 HA TYR A 35 7.292 -5.393 6.063 1.00 0.52 H new ATOM 0 HB2 TYR A 35 8.066 -5.997 3.504 1.00 0.51 H new ATOM 0 HB3 TYR A 35 8.111 -7.593 4.224 1.00 0.51 H new ATOM 0 HD1 TYR A 35 5.827 -4.608 4.323 1.00 1.33 H new ATOM 0 HD2 TYR A 35 6.175 -8.840 3.990 1.00 1.06 H new ATOM 0 HE1 TYR A 35 3.391 -4.788 4.094 1.00 1.67 H new ATOM 0 HE2 TYR A 35 3.738 -9.022 3.754 1.00 1.31 H new ATOM 0 HH TYR A 35 1.796 -6.790 2.857 1.00 1.87 H new ATOM 620 N ASP A 36 7.481 -7.359 7.543 1.00 0.56 N ATOM 621 CA ASP A 36 7.643 -8.399 8.552 1.00 0.68 C ATOM 622 C ASP A 36 6.294 -9.007 8.930 1.00 0.67 C ATOM 623 O ASP A 36 6.143 -9.585 10.006 1.00 0.88 O ATOM 624 CB ASP A 36 8.323 -7.828 9.799 1.00 0.85 C ATOM 625 CG ASP A 36 9.198 -8.849 10.499 1.00 1.30 C ATOM 626 OD1 ASP A 36 8.731 -9.987 10.710 1.00 1.59 O ATOM 627 OD2 ASP A 36 10.353 -8.508 10.835 1.00 2.12 O ATOM 0 H ASP A 36 6.589 -6.867 7.587 1.00 0.56 H new ATOM 0 HA ASP A 36 8.271 -9.184 8.130 1.00 0.68 H new ATOM 0 HB2 ASP A 36 8.929 -6.967 9.517 1.00 0.85 H new ATOM 0 HB3 ASP A 36 7.562 -7.469 10.492 1.00 0.85 H new ATOM 632 N THR A 37 5.311 -8.861 8.043 1.00 0.64 N ATOM 633 CA THR A 37 3.972 -9.389 8.286 1.00 0.64 C ATOM 634 C THR A 37 3.136 -9.351 7.011 1.00 0.66 C ATOM 635 O THR A 37 3.128 -8.351 6.295 1.00 0.92 O ATOM 636 CB THR A 37 3.273 -8.584 9.384 1.00 0.72 C ATOM 637 OG1 THR A 37 4.212 -8.080 10.318 1.00 1.70 O ATOM 638 CG2 THR A 37 2.243 -9.383 10.153 1.00 1.49 C ATOM 0 H THR A 37 5.418 -8.381 7.149 1.00 0.64 H new ATOM 0 HA THR A 37 4.071 -10.425 8.610 1.00 0.64 H new ATOM 0 HB THR A 37 2.764 -7.774 8.862 1.00 0.72 H new ATOM 0 HG1 THR A 37 4.740 -8.821 10.683 1.00 1.70 H new ATOM 0 HG21 THR A 37 1.787 -8.751 10.915 1.00 1.49 H new ATOM 0 HG22 THR A 37 1.473 -9.739 9.468 1.00 1.49 H new ATOM 0 HG23 THR A 37 2.726 -10.236 10.630 1.00 1.49 H new ATOM 646 N ASN A 38 2.428 -10.442 6.736 1.00 0.52 N ATOM 647 CA ASN A 38 1.581 -10.524 5.551 1.00 0.56 C ATOM 648 C ASN A 38 0.371 -9.608 5.692 1.00 0.65 C ATOM 649 O ASN A 38 -0.625 -9.970 6.320 1.00 0.82 O ATOM 650 CB ASN A 38 1.120 -11.965 5.329 1.00 0.59 C ATOM 651 CG ASN A 38 2.269 -12.891 4.978 1.00 1.06 C ATOM 652 OD1 ASN A 38 2.528 -13.870 5.678 1.00 2.08 O ATOM 653 ND2 ASN A 38 2.967 -12.582 3.892 1.00 1.04 N ATOM 0 H ASN A 38 2.424 -11.281 7.317 1.00 0.52 H new ATOM 0 HA ASN A 38 2.165 -10.201 4.689 1.00 0.56 H new ATOM 0 HB2 ASN A 38 0.626 -12.329 6.230 1.00 0.59 H new ATOM 0 HB3 ASN A 38 0.381 -11.988 4.529 1.00 0.59 H new ATOM 0 HD21 ASN A 38 3.754 -13.166 3.608 1.00 1.04 H new ATOM 0 HD22 ASN A 38 2.717 -11.761 3.341 1.00 1.04 H new ATOM 660 N GLU A 39 0.465 -8.413 5.116 1.00 0.59 N ATOM 661 CA GLU A 39 -0.615 -7.436 5.211 1.00 0.69 C ATOM 662 C GLU A 39 -0.959 -6.827 3.849 1.00 0.54 C ATOM 663 O GLU A 39 -0.195 -6.939 2.892 1.00 0.60 O ATOM 664 CB GLU A 39 -0.245 -6.340 6.223 1.00 0.94 C ATOM 665 CG GLU A 39 0.596 -5.200 5.659 1.00 0.81 C ATOM 666 CD GLU A 39 1.892 -5.000 6.420 1.00 1.14 C ATOM 667 OE1 GLU A 39 2.699 -5.952 6.477 1.00 1.36 O ATOM 668 OE2 GLU A 39 2.101 -3.893 6.956 1.00 1.45 O ATOM 0 H GLU A 39 1.274 -8.099 4.581 1.00 0.59 H new ATOM 0 HA GLU A 39 -1.507 -7.957 5.560 1.00 0.69 H new ATOM 0 HB2 GLU A 39 -1.163 -5.924 6.637 1.00 0.94 H new ATOM 0 HB3 GLU A 39 0.298 -6.798 7.050 1.00 0.94 H new ATOM 0 HG2 GLU A 39 0.821 -5.403 4.612 1.00 0.81 H new ATOM 0 HG3 GLU A 39 0.016 -4.277 5.687 1.00 0.81 H new ATOM 675 N THR A 40 -2.125 -6.190 3.776 1.00 0.43 N ATOM 676 CA THR A 40 -2.578 -5.549 2.545 1.00 0.35 C ATOM 677 C THR A 40 -3.151 -4.162 2.838 1.00 0.36 C ATOM 678 O THR A 40 -3.878 -3.977 3.814 1.00 0.41 O ATOM 679 CB THR A 40 -3.633 -6.416 1.853 1.00 0.31 C ATOM 680 OG1 THR A 40 -3.092 -7.680 1.508 1.00 0.40 O ATOM 681 CG2 THR A 40 -4.188 -5.792 0.591 1.00 0.40 C ATOM 0 H THR A 40 -2.775 -6.104 4.558 1.00 0.43 H new ATOM 0 HA THR A 40 -1.720 -5.437 1.882 1.00 0.35 H new ATOM 0 HB THR A 40 -4.445 -6.516 2.574 1.00 0.31 H new ATOM 0 HG1 THR A 40 -3.780 -8.221 1.068 1.00 0.40 H new ATOM 0 HG21 THR A 40 -4.930 -6.459 0.151 1.00 0.40 H new ATOM 0 HG22 THR A 40 -4.655 -4.837 0.832 1.00 0.40 H new ATOM 0 HG23 THR A 40 -3.379 -5.630 -0.121 1.00 0.40 H new ATOM 689 N CYS A 41 -2.797 -3.183 2.007 1.00 0.34 N ATOM 690 CA CYS A 41 -3.278 -1.815 2.193 1.00 0.33 C ATOM 691 C CYS A 41 -3.932 -1.285 0.919 1.00 0.30 C ATOM 692 O CYS A 41 -3.702 -1.804 -0.173 1.00 0.31 O ATOM 693 CB CYS A 41 -2.134 -0.885 2.619 1.00 0.36 C ATOM 694 SG CYS A 41 -0.504 -1.354 1.987 1.00 0.63 S ATOM 0 H CYS A 41 -2.182 -3.310 1.203 1.00 0.34 H new ATOM 0 HA CYS A 41 -4.026 -1.835 2.985 1.00 0.33 H new ATOM 0 HB2 CYS A 41 -2.362 0.127 2.283 1.00 0.36 H new ATOM 0 HB3 CYS A 41 -2.092 -0.857 3.708 1.00 0.36 H new ATOM 0 HG CYS A 41 0.385 -0.502 2.404 1.00 0.63 H new ATOM 700 N TYR A 42 -4.755 -0.250 1.072 1.00 0.27 N ATOM 701 CA TYR A 42 -5.460 0.348 -0.058 1.00 0.26 C ATOM 702 C TYR A 42 -5.340 1.875 -0.020 1.00 0.24 C ATOM 703 O TYR A 42 -5.671 2.507 0.982 1.00 0.26 O ATOM 704 CB TYR A 42 -6.936 -0.095 -0.032 1.00 0.26 C ATOM 705 CG TYR A 42 -7.899 0.827 -0.755 1.00 0.27 C ATOM 706 CD1 TYR A 42 -8.146 0.671 -2.112 1.00 0.39 C ATOM 707 CD2 TYR A 42 -8.547 1.856 -0.084 1.00 0.28 C ATOM 708 CE1 TYR A 42 -9.017 1.509 -2.781 1.00 0.43 C ATOM 709 CE2 TYR A 42 -9.420 2.700 -0.746 1.00 0.36 C ATOM 710 CZ TYR A 42 -9.676 2.515 -2.070 1.00 0.39 C ATOM 711 OH TYR A 42 -10.520 3.359 -2.755 1.00 0.47 O ATOM 0 H TYR A 42 -4.950 0.192 1.970 1.00 0.27 H new ATOM 0 HA TYR A 42 -5.008 0.006 -0.989 1.00 0.26 H new ATOM 0 HB2 TYR A 42 -7.008 -1.089 -0.474 1.00 0.26 H new ATOM 0 HB3 TYR A 42 -7.254 -0.184 1.007 1.00 0.26 H new ATOM 0 HD1 TYR A 42 -7.648 -0.119 -2.654 1.00 0.39 H new ATOM 0 HD2 TYR A 42 -8.366 1.999 0.971 1.00 0.28 H new ATOM 0 HE1 TYR A 42 -9.186 1.388 -3.841 1.00 0.43 H new ATOM 0 HE2 TYR A 42 -9.899 3.507 -0.212 1.00 0.36 H new ATOM 0 HH TYR A 42 -10.909 4.008 -2.133 1.00 0.47 H new ATOM 721 N ILE A 43 -4.873 2.460 -1.121 1.00 0.23 N ATOM 722 CA ILE A 43 -4.719 3.909 -1.207 1.00 0.24 C ATOM 723 C ILE A 43 -6.079 4.599 -1.314 1.00 0.27 C ATOM 724 O ILE A 43 -7.045 4.024 -1.815 1.00 0.35 O ATOM 725 CB ILE A 43 -3.839 4.319 -2.413 1.00 0.25 C ATOM 726 CG1 ILE A 43 -2.415 3.794 -2.234 1.00 0.26 C ATOM 727 CG2 ILE A 43 -3.815 5.833 -2.587 1.00 0.29 C ATOM 728 CD1 ILE A 43 -2.020 2.753 -3.255 1.00 1.07 C ATOM 0 H ILE A 43 -4.596 1.955 -1.962 1.00 0.23 H new ATOM 0 HA ILE A 43 -4.224 4.230 -0.290 1.00 0.24 H new ATOM 0 HB ILE A 43 -4.274 3.878 -3.310 1.00 0.25 H new ATOM 0 HG12 ILE A 43 -1.719 4.630 -2.293 1.00 0.26 H new ATOM 0 HG13 ILE A 43 -2.317 3.367 -1.236 1.00 0.26 H new ATOM 0 HG21 ILE A 43 -3.189 6.091 -3.441 1.00 0.29 H new ATOM 0 HG22 ILE A 43 -4.829 6.196 -2.757 1.00 0.29 H new ATOM 0 HG23 ILE A 43 -3.410 6.296 -1.687 1.00 0.29 H new ATOM 0 HD11 ILE A 43 -0.997 2.427 -3.065 1.00 1.07 H new ATOM 0 HD12 ILE A 43 -2.693 1.898 -3.182 1.00 1.07 H new ATOM 0 HD13 ILE A 43 -2.085 3.181 -4.255 1.00 1.07 H new ATOM 740 N LEU A 44 -6.130 5.846 -0.860 1.00 0.26 N ATOM 741 CA LEU A 44 -7.355 6.636 -0.907 1.00 0.29 C ATOM 742 C LEU A 44 -7.143 7.923 -1.699 1.00 0.26 C ATOM 743 O LEU A 44 -8.040 8.386 -2.402 1.00 0.35 O ATOM 744 CB LEU A 44 -7.825 6.968 0.509 1.00 0.37 C ATOM 745 CG LEU A 44 -9.230 7.564 0.601 1.00 0.41 C ATOM 746 CD1 LEU A 44 -10.262 6.583 0.064 1.00 0.90 C ATOM 747 CD2 LEU A 44 -9.554 7.951 2.036 1.00 0.69 C ATOM 0 H LEU A 44 -5.332 6.334 -0.453 1.00 0.26 H new ATOM 0 HA LEU A 44 -8.121 6.044 -1.408 1.00 0.29 H new ATOM 0 HB2 LEU A 44 -7.793 6.058 1.109 1.00 0.37 H new ATOM 0 HB3 LEU A 44 -7.119 7.669 0.955 1.00 0.37 H new ATOM 0 HG LEU A 44 -9.262 8.465 -0.012 1.00 0.41 H new ATOM 0 HD11 LEU A 44 -11.256 7.024 0.137 1.00 0.90 H new ATOM 0 HD12 LEU A 44 -10.041 6.357 -0.979 1.00 0.90 H new ATOM 0 HD13 LEU A 44 -10.229 5.664 0.649 1.00 0.90 H new ATOM 0 HD21 LEU A 44 -10.558 8.373 2.081 1.00 0.69 H new ATOM 0 HD22 LEU A 44 -9.503 7.067 2.672 1.00 0.69 H new ATOM 0 HD23 LEU A 44 -8.833 8.691 2.385 1.00 0.69 H new ATOM 759 N GLU A 45 -5.952 8.501 -1.574 1.00 0.22 N ATOM 760 CA GLU A 45 -5.619 9.733 -2.278 1.00 0.23 C ATOM 761 C GLU A 45 -4.138 10.058 -2.112 1.00 0.23 C ATOM 762 O GLU A 45 -3.706 10.497 -1.047 1.00 0.38 O ATOM 763 CB GLU A 45 -6.471 10.891 -1.755 1.00 0.29 C ATOM 764 CG GLU A 45 -6.404 11.059 -0.247 1.00 0.52 C ATOM 765 CD GLU A 45 -7.412 12.065 0.273 1.00 0.80 C ATOM 766 OE1 GLU A 45 -8.626 11.839 0.086 1.00 1.44 O ATOM 767 OE2 GLU A 45 -6.987 13.078 0.867 1.00 1.12 O ATOM 0 H GLU A 45 -5.200 8.134 -0.990 1.00 0.22 H new ATOM 0 HA GLU A 45 -5.830 9.591 -3.338 1.00 0.23 H new ATOM 0 HB2 GLU A 45 -6.144 11.816 -2.231 1.00 0.29 H new ATOM 0 HB3 GLU A 45 -7.508 10.730 -2.049 1.00 0.29 H new ATOM 0 HG2 GLU A 45 -6.579 10.095 0.230 1.00 0.52 H new ATOM 0 HG3 GLU A 45 -5.400 11.377 0.035 1.00 0.52 H new ATOM 774 N GLY A 46 -3.365 9.823 -3.166 1.00 0.18 N ATOM 775 CA GLY A 46 -1.938 10.073 -3.113 1.00 0.21 C ATOM 776 C GLY A 46 -1.184 9.155 -4.049 1.00 0.19 C ATOM 777 O GLY A 46 -1.797 8.434 -4.837 1.00 0.25 O ATOM 0 H GLY A 46 -3.703 9.463 -4.058 1.00 0.18 H new ATOM 0 HA2 GLY A 46 -1.738 11.111 -3.379 1.00 0.21 H new ATOM 0 HA3 GLY A 46 -1.579 9.931 -2.094 1.00 0.21 H new ATOM 781 N LYS A 47 0.140 9.164 -3.970 1.00 0.23 N ATOM 782 CA LYS A 47 0.936 8.305 -4.826 1.00 0.29 C ATOM 783 C LYS A 47 2.260 7.929 -4.179 1.00 0.25 C ATOM 784 O LYS A 47 3.032 8.791 -3.754 1.00 0.24 O ATOM 785 CB LYS A 47 1.188 8.973 -6.177 1.00 0.41 C ATOM 786 CG LYS A 47 1.142 7.990 -7.331 1.00 0.57 C ATOM 787 CD LYS A 47 2.398 7.138 -7.376 1.00 1.12 C ATOM 788 CE LYS A 47 3.508 7.817 -8.160 1.00 0.50 C ATOM 789 NZ LYS A 47 3.015 8.390 -9.444 1.00 1.10 N ATOM 0 H LYS A 47 0.677 9.749 -3.330 1.00 0.23 H new ATOM 0 HA LYS A 47 0.366 7.389 -4.980 1.00 0.29 H new ATOM 0 HB2 LYS A 47 0.442 9.752 -6.338 1.00 0.41 H new ATOM 0 HB3 LYS A 47 2.162 9.463 -6.160 1.00 0.41 H new ATOM 0 HG2 LYS A 47 0.267 7.348 -7.231 1.00 0.57 H new ATOM 0 HG3 LYS A 47 1.033 8.532 -8.270 1.00 0.57 H new ATOM 0 HD2 LYS A 47 2.739 6.938 -6.360 1.00 1.12 H new ATOM 0 HD3 LYS A 47 2.168 6.174 -7.830 1.00 1.12 H new ATOM 0 HE2 LYS A 47 3.947 8.610 -7.554 1.00 0.50 H new ATOM 0 HE3 LYS A 47 4.300 7.097 -8.365 1.00 0.50 H new ATOM 0 HZ1 LYS A 47 3.823 8.598 -10.064 1.00 1.10 H new ATOM 0 HZ2 LYS A 47 2.387 7.705 -9.911 1.00 1.10 H new ATOM 0 HZ3 LYS A 47 2.490 9.267 -9.254 1.00 1.10 H new ATOM 803 N VAL A 48 2.516 6.631 -4.126 1.00 0.31 N ATOM 804 CA VAL A 48 3.747 6.107 -3.555 1.00 0.32 C ATOM 805 C VAL A 48 4.465 5.214 -4.567 1.00 0.30 C ATOM 806 O VAL A 48 3.854 4.347 -5.191 1.00 0.34 O ATOM 807 CB VAL A 48 3.463 5.319 -2.251 1.00 0.39 C ATOM 808 CG1 VAL A 48 4.644 4.440 -1.841 1.00 0.52 C ATOM 809 CG2 VAL A 48 3.108 6.278 -1.129 1.00 0.64 C ATOM 0 H VAL A 48 1.880 5.914 -4.476 1.00 0.31 H new ATOM 0 HA VAL A 48 4.392 6.951 -3.309 1.00 0.32 H new ATOM 0 HB VAL A 48 2.618 4.658 -2.445 1.00 0.39 H new ATOM 0 HG11 VAL A 48 4.399 3.907 -0.922 1.00 0.52 H new ATOM 0 HG12 VAL A 48 4.854 3.721 -2.633 1.00 0.52 H new ATOM 0 HG13 VAL A 48 5.522 5.064 -1.675 1.00 0.52 H new ATOM 0 HG21 VAL A 48 2.910 5.714 -0.217 1.00 0.64 H new ATOM 0 HG22 VAL A 48 3.939 6.963 -0.959 1.00 0.64 H new ATOM 0 HG23 VAL A 48 2.220 6.847 -1.404 1.00 0.64 H new ATOM 819 N GLU A 49 5.767 5.423 -4.704 1.00 0.31 N ATOM 820 CA GLU A 49 6.577 4.617 -5.604 1.00 0.30 C ATOM 821 C GLU A 49 7.494 3.708 -4.798 1.00 0.30 C ATOM 822 O GLU A 49 8.360 4.178 -4.060 1.00 0.36 O ATOM 823 CB GLU A 49 7.394 5.514 -6.536 1.00 0.36 C ATOM 824 CG GLU A 49 6.534 6.403 -7.421 1.00 0.38 C ATOM 825 CD GLU A 49 7.348 7.184 -8.433 1.00 0.51 C ATOM 826 OE1 GLU A 49 8.518 7.505 -8.134 1.00 0.96 O ATOM 827 OE2 GLU A 49 6.817 7.474 -9.526 1.00 0.75 O ATOM 0 H GLU A 49 6.285 6.145 -4.202 1.00 0.31 H new ATOM 0 HA GLU A 49 5.919 4.000 -6.216 1.00 0.30 H new ATOM 0 HB2 GLU A 49 8.056 6.140 -5.938 1.00 0.36 H new ATOM 0 HB3 GLU A 49 8.028 4.890 -7.166 1.00 0.36 H new ATOM 0 HG2 GLU A 49 5.803 5.788 -7.946 1.00 0.38 H new ATOM 0 HG3 GLU A 49 5.975 7.099 -6.796 1.00 0.38 H new ATOM 834 N VAL A 50 7.285 2.403 -4.927 1.00 0.26 N ATOM 835 CA VAL A 50 8.044 1.431 -4.152 1.00 0.28 C ATOM 836 C VAL A 50 9.159 0.790 -4.974 1.00 0.26 C ATOM 837 O VAL A 50 8.958 0.406 -6.123 1.00 0.21 O ATOM 838 CB VAL A 50 7.115 0.321 -3.608 1.00 0.29 C ATOM 839 CG1 VAL A 50 7.914 -0.763 -2.895 1.00 0.35 C ATOM 840 CG2 VAL A 50 6.067 0.915 -2.681 1.00 0.33 C ATOM 0 H VAL A 50 6.597 1.995 -5.560 1.00 0.26 H new ATOM 0 HA VAL A 50 8.496 1.974 -3.322 1.00 0.28 H new ATOM 0 HB VAL A 50 6.607 -0.142 -4.454 1.00 0.29 H new ATOM 0 HG11 VAL A 50 7.235 -1.530 -2.523 1.00 0.35 H new ATOM 0 HG12 VAL A 50 8.621 -1.212 -3.592 1.00 0.35 H new ATOM 0 HG13 VAL A 50 8.458 -0.324 -2.059 1.00 0.35 H new ATOM 0 HG21 VAL A 50 5.421 0.121 -2.306 1.00 0.33 H new ATOM 0 HG22 VAL A 50 6.560 1.408 -1.843 1.00 0.33 H new ATOM 0 HG23 VAL A 50 5.468 1.643 -3.228 1.00 0.33 H new ATOM 850 N THR A 51 10.330 0.667 -4.354 1.00 0.32 N ATOM 851 CA THR A 51 11.473 0.012 -4.979 1.00 0.33 C ATOM 852 C THR A 51 12.016 -1.074 -4.057 1.00 0.37 C ATOM 853 O THR A 51 12.506 -0.782 -2.965 1.00 0.44 O ATOM 854 CB THR A 51 12.573 1.027 -5.297 1.00 0.40 C ATOM 855 OG1 THR A 51 12.015 2.271 -5.682 1.00 0.49 O ATOM 856 CG2 THR A 51 13.501 0.573 -6.405 1.00 0.42 C ATOM 0 H THR A 51 10.511 1.016 -3.413 1.00 0.32 H new ATOM 0 HA THR A 51 11.143 -0.441 -5.914 1.00 0.33 H new ATOM 0 HB THR A 51 13.151 1.125 -4.378 1.00 0.40 H new ATOM 0 HG1 THR A 51 12.735 2.906 -5.879 1.00 0.49 H new ATOM 0 HG21 THR A 51 14.258 1.337 -6.582 1.00 0.42 H new ATOM 0 HG22 THR A 51 13.987 -0.358 -6.114 1.00 0.42 H new ATOM 0 HG23 THR A 51 12.927 0.413 -7.318 1.00 0.42 H new ATOM 864 N THR A 52 11.926 -2.324 -4.494 1.00 0.33 N ATOM 865 CA THR A 52 12.382 -3.447 -3.684 1.00 0.39 C ATOM 866 C THR A 52 13.881 -3.672 -3.829 1.00 0.42 C ATOM 867 O THR A 52 14.502 -3.210 -4.786 1.00 0.42 O ATOM 868 CB THR A 52 11.629 -4.720 -4.071 1.00 0.37 C ATOM 869 OG1 THR A 52 11.983 -5.133 -5.380 1.00 0.39 O ATOM 870 CG2 THR A 52 10.126 -4.562 -4.029 1.00 0.36 C ATOM 0 H THR A 52 11.543 -2.585 -5.402 1.00 0.33 H new ATOM 0 HA THR A 52 12.175 -3.205 -2.642 1.00 0.39 H new ATOM 0 HB THR A 52 11.919 -5.465 -3.330 1.00 0.37 H new ATOM 0 HG1 THR A 52 11.913 -6.108 -5.445 1.00 0.39 H new ATOM 0 HG21 THR A 52 9.653 -5.502 -4.314 1.00 0.36 H new ATOM 0 HG22 THR A 52 9.817 -4.292 -3.019 1.00 0.36 H new ATOM 0 HG23 THR A 52 9.823 -3.778 -4.723 1.00 0.36 H new ATOM 878 N GLU A 53 14.454 -4.390 -2.868 1.00 0.59 N ATOM 879 CA GLU A 53 15.878 -4.692 -2.881 1.00 0.65 C ATOM 880 C GLU A 53 16.215 -5.665 -4.005 1.00 0.55 C ATOM 881 O GLU A 53 17.255 -5.546 -4.654 1.00 0.52 O ATOM 882 CB GLU A 53 16.301 -5.282 -1.533 1.00 0.79 C ATOM 883 CG GLU A 53 17.754 -5.723 -1.487 1.00 1.21 C ATOM 884 CD GLU A 53 18.700 -4.579 -1.174 1.00 2.08 C ATOM 885 OE1 GLU A 53 18.314 -3.687 -0.391 1.00 2.47 O ATOM 886 OE2 GLU A 53 19.826 -4.576 -1.714 1.00 2.77 O ATOM 0 H GLU A 53 13.950 -4.774 -2.068 1.00 0.59 H new ATOM 0 HA GLU A 53 16.424 -3.765 -3.054 1.00 0.65 H new ATOM 0 HB2 GLU A 53 16.131 -4.540 -0.753 1.00 0.79 H new ATOM 0 HB3 GLU A 53 15.664 -6.137 -1.305 1.00 0.79 H new ATOM 0 HG2 GLU A 53 17.870 -6.502 -0.734 1.00 1.21 H new ATOM 0 HG3 GLU A 53 18.027 -6.164 -2.446 1.00 1.21 H new ATOM 893 N ASP A 54 15.325 -6.625 -4.235 1.00 0.52 N ATOM 894 CA ASP A 54 15.521 -7.613 -5.288 1.00 0.46 C ATOM 895 C ASP A 54 15.678 -6.935 -6.645 1.00 0.38 C ATOM 896 O ASP A 54 16.389 -7.429 -7.520 1.00 0.39 O ATOM 897 CB ASP A 54 14.342 -8.589 -5.325 1.00 0.49 C ATOM 898 CG ASP A 54 14.777 -10.011 -5.620 1.00 1.10 C ATOM 899 OD1 ASP A 54 15.332 -10.248 -6.713 1.00 1.88 O ATOM 900 OD2 ASP A 54 14.566 -10.888 -4.755 1.00 1.43 O ATOM 0 H ASP A 54 14.461 -6.739 -3.706 1.00 0.52 H new ATOM 0 HA ASP A 54 16.435 -8.166 -5.070 1.00 0.46 H new ATOM 0 HB2 ASP A 54 13.822 -8.562 -4.367 1.00 0.49 H new ATOM 0 HB3 ASP A 54 13.630 -8.265 -6.084 1.00 0.49 H new ATOM 905 N GLY A 55 15.010 -5.798 -6.811 1.00 0.35 N ATOM 906 CA GLY A 55 15.091 -5.064 -8.061 1.00 0.33 C ATOM 907 C GLY A 55 13.742 -4.913 -8.734 1.00 0.31 C ATOM 908 O GLY A 55 13.648 -4.929 -9.961 1.00 0.40 O ATOM 0 H GLY A 55 14.414 -5.371 -6.102 1.00 0.35 H new ATOM 0 HA2 GLY A 55 15.512 -4.076 -7.872 1.00 0.33 H new ATOM 0 HA3 GLY A 55 15.775 -5.578 -8.737 1.00 0.33 H new ATOM 912 N LYS A 56 12.695 -4.770 -7.930 1.00 0.26 N ATOM 913 CA LYS A 56 11.346 -4.597 -8.457 1.00 0.25 C ATOM 914 C LYS A 56 10.862 -3.173 -8.223 1.00 0.24 C ATOM 915 O LYS A 56 11.594 -2.341 -7.687 1.00 0.26 O ATOM 916 CB LYS A 56 10.383 -5.592 -7.806 1.00 0.26 C ATOM 917 CG LYS A 56 10.879 -7.029 -7.841 1.00 0.37 C ATOM 918 CD LYS A 56 10.666 -7.660 -9.207 1.00 0.81 C ATOM 919 CE LYS A 56 9.258 -8.216 -9.351 1.00 0.86 C ATOM 920 NZ LYS A 56 8.738 -8.064 -10.738 1.00 1.72 N ATOM 0 H LYS A 56 12.754 -4.770 -6.912 1.00 0.26 H new ATOM 0 HA LYS A 56 11.372 -4.787 -9.530 1.00 0.25 H new ATOM 0 HB2 LYS A 56 10.216 -5.299 -6.769 1.00 0.26 H new ATOM 0 HB3 LYS A 56 9.419 -5.536 -8.312 1.00 0.26 H new ATOM 0 HG2 LYS A 56 11.939 -7.055 -7.589 1.00 0.37 H new ATOM 0 HG3 LYS A 56 10.357 -7.614 -7.084 1.00 0.37 H new ATOM 0 HD2 LYS A 56 10.846 -6.917 -9.984 1.00 0.81 H new ATOM 0 HD3 LYS A 56 11.391 -8.460 -9.356 1.00 0.81 H new ATOM 0 HE2 LYS A 56 9.255 -9.271 -9.076 1.00 0.86 H new ATOM 0 HE3 LYS A 56 8.593 -7.703 -8.656 1.00 0.86 H new ATOM 0 HZ1 LYS A 56 7.776 -8.455 -10.793 1.00 1.72 H new ATOM 0 HZ2 LYS A 56 8.717 -7.056 -10.992 1.00 1.72 H new ATOM 0 HZ3 LYS A 56 9.358 -8.574 -11.399 1.00 1.72 H new ATOM 934 N LYS A 57 9.633 -2.890 -8.637 1.00 0.24 N ATOM 935 CA LYS A 57 9.067 -1.560 -8.468 1.00 0.23 C ATOM 936 C LYS A 57 7.543 -1.605 -8.456 1.00 0.26 C ATOM 937 O LYS A 57 6.926 -2.292 -9.268 1.00 0.36 O ATOM 938 CB LYS A 57 9.552 -0.635 -9.584 1.00 0.29 C ATOM 939 CG LYS A 57 9.230 0.830 -9.341 1.00 0.54 C ATOM 940 CD LYS A 57 10.345 1.526 -8.579 1.00 0.73 C ATOM 941 CE LYS A 57 11.672 1.431 -9.316 1.00 0.67 C ATOM 942 NZ LYS A 57 12.327 2.760 -9.457 1.00 1.32 N ATOM 0 H LYS A 57 9.013 -3.561 -9.090 1.00 0.24 H new ATOM 0 HA LYS A 57 9.403 -1.172 -7.507 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.630 -0.748 -9.696 1.00 0.29 H new ATOM 0 HB3 LYS A 57 9.100 -0.947 -10.526 1.00 0.29 H new ATOM 0 HG2 LYS A 57 9.072 1.332 -10.295 1.00 0.54 H new ATOM 0 HG3 LYS A 57 8.299 0.911 -8.780 1.00 0.54 H new ATOM 0 HD2 LYS A 57 10.085 2.574 -8.430 1.00 0.73 H new ATOM 0 HD3 LYS A 57 10.445 1.079 -7.590 1.00 0.73 H new ATOM 0 HE2 LYS A 57 12.337 0.754 -8.780 1.00 0.67 H new ATOM 0 HE3 LYS A 57 11.508 1.001 -10.304 1.00 0.67 H new ATOM 0 HZ1 LYS A 57 13.228 2.651 -9.965 1.00 1.32 H new ATOM 0 HZ2 LYS A 57 11.704 3.399 -9.991 1.00 1.32 H new ATOM 0 HZ3 LYS A 57 12.507 3.160 -8.514 1.00 1.32 H new ATOM 956 N TYR A 58 6.943 -0.855 -7.537 1.00 0.23 N ATOM 957 CA TYR A 58 5.492 -0.798 -7.431 1.00 0.28 C ATOM 958 C TYR A 58 5.006 0.643 -7.353 1.00 0.23 C ATOM 959 O TYR A 58 5.231 1.332 -6.359 1.00 0.23 O ATOM 960 CB TYR A 58 5.008 -1.569 -6.200 1.00 0.37 C ATOM 961 CG TYR A 58 5.847 -2.780 -5.869 1.00 0.39 C ATOM 962 CD1 TYR A 58 6.140 -3.732 -6.836 1.00 0.43 C ATOM 963 CD2 TYR A 58 6.343 -2.972 -4.586 1.00 0.40 C ATOM 964 CE1 TYR A 58 6.904 -4.842 -6.536 1.00 0.47 C ATOM 965 CE2 TYR A 58 7.110 -4.080 -4.276 1.00 0.44 C ATOM 966 CZ TYR A 58 7.387 -5.014 -5.254 1.00 0.46 C ATOM 967 OH TYR A 58 8.154 -6.117 -4.948 1.00 0.51 O ATOM 0 H TYR A 58 7.440 -0.280 -6.857 1.00 0.23 H new ATOM 0 HA TYR A 58 5.078 -1.260 -8.327 1.00 0.28 H new ATOM 0 HB2 TYR A 58 5.002 -0.897 -5.342 1.00 0.37 H new ATOM 0 HB3 TYR A 58 3.978 -1.886 -6.364 1.00 0.37 H new ATOM 0 HD1 TYR A 58 5.764 -3.602 -7.840 1.00 0.43 H new ATOM 0 HD2 TYR A 58 6.126 -2.244 -3.818 1.00 0.40 H new ATOM 0 HE1 TYR A 58 7.123 -5.573 -7.301 1.00 0.47 H new ATOM 0 HE2 TYR A 58 7.490 -4.214 -3.274 1.00 0.44 H new ATOM 0 HH TYR A 58 8.651 -6.400 -5.743 1.00 0.51 H new ATOM 977 N VAL A 59 4.327 1.087 -8.403 1.00 0.27 N ATOM 978 CA VAL A 59 3.780 2.435 -8.442 1.00 0.26 C ATOM 979 C VAL A 59 2.261 2.387 -8.363 1.00 0.28 C ATOM 980 O VAL A 59 1.602 1.853 -9.255 1.00 0.37 O ATOM 981 CB VAL A 59 4.201 3.178 -9.723 1.00 0.37 C ATOM 982 CG1 VAL A 59 3.785 2.393 -10.957 1.00 0.47 C ATOM 983 CG2 VAL A 59 3.610 4.579 -9.747 1.00 1.24 C ATOM 0 H VAL A 59 4.142 0.532 -9.239 1.00 0.27 H new ATOM 0 HA VAL A 59 4.177 2.977 -7.584 1.00 0.26 H new ATOM 0 HB VAL A 59 5.287 3.268 -9.728 1.00 0.37 H new ATOM 0 HG11 VAL A 59 4.091 2.934 -11.853 1.00 0.47 H new ATOM 0 HG12 VAL A 59 4.263 1.414 -10.943 1.00 0.47 H new ATOM 0 HG13 VAL A 59 2.702 2.268 -10.961 1.00 0.47 H new ATOM 0 HG21 VAL A 59 3.919 5.089 -10.660 1.00 1.24 H new ATOM 0 HG22 VAL A 59 2.522 4.516 -9.717 1.00 1.24 H new ATOM 0 HG23 VAL A 59 3.965 5.138 -8.881 1.00 1.24 H new ATOM 993 N ILE A 60 1.707 2.930 -7.286 1.00 0.27 N ATOM 994 CA ILE A 60 0.265 2.911 -7.089 1.00 0.33 C ATOM 995 C ILE A 60 -0.285 4.305 -6.811 1.00 0.29 C ATOM 996 O ILE A 60 0.389 5.149 -6.223 1.00 0.40 O ATOM 997 CB ILE A 60 -0.133 1.957 -5.946 1.00 0.42 C ATOM 998 CG1 ILE A 60 0.754 2.156 -4.711 1.00 0.43 C ATOM 999 CG2 ILE A 60 -0.033 0.515 -6.419 1.00 0.52 C ATOM 1000 CD1 ILE A 60 0.803 3.569 -4.183 1.00 0.94 C ATOM 0 H ILE A 60 2.232 3.386 -6.540 1.00 0.27 H new ATOM 0 HA ILE A 60 -0.173 2.547 -8.019 1.00 0.33 H new ATOM 0 HB ILE A 60 -1.161 2.184 -5.664 1.00 0.42 H new ATOM 0 HG12 ILE A 60 0.398 1.499 -3.917 1.00 0.43 H new ATOM 0 HG13 ILE A 60 1.768 1.840 -4.956 1.00 0.43 H new ATOM 0 HG21 ILE A 60 -0.316 -0.155 -5.607 1.00 0.52 H new ATOM 0 HG22 ILE A 60 -0.703 0.362 -7.265 1.00 0.52 H new ATOM 0 HG23 ILE A 60 0.991 0.303 -6.725 1.00 0.52 H new ATOM 0 HD11 ILE A 60 1.455 3.609 -3.310 1.00 0.94 H new ATOM 0 HD12 ILE A 60 1.190 4.233 -4.956 1.00 0.94 H new ATOM 0 HD13 ILE A 60 -0.201 3.887 -3.901 1.00 0.94 H new ATOM 1012 N GLU A 61 -1.468 4.583 -7.342 1.00 0.26 N ATOM 1013 CA GLU A 61 -2.096 5.872 -7.128 1.00 0.24 C ATOM 1014 C GLU A 61 -3.602 5.754 -6.931 1.00 0.23 C ATOM 1015 O GLU A 61 -4.281 5.061 -7.685 1.00 0.41 O ATOM 1016 CB GLU A 61 -1.798 6.808 -8.302 1.00 0.39 C ATOM 1017 CG GLU A 61 -1.873 8.281 -7.937 1.00 0.41 C ATOM 1018 CD GLU A 61 -1.198 9.173 -8.961 1.00 0.47 C ATOM 1019 OE1 GLU A 61 -0.872 8.676 -10.059 1.00 0.57 O ATOM 1020 OE2 GLU A 61 -0.994 10.370 -8.664 1.00 0.79 O ATOM 0 H GLU A 61 -2.006 3.936 -7.919 1.00 0.26 H new ATOM 0 HA GLU A 61 -1.675 6.286 -6.212 1.00 0.24 H new ATOM 0 HB2 GLU A 61 -0.803 6.588 -8.688 1.00 0.39 H new ATOM 0 HB3 GLU A 61 -2.505 6.605 -9.107 1.00 0.39 H new ATOM 0 HG2 GLU A 61 -2.918 8.574 -7.839 1.00 0.41 H new ATOM 0 HG3 GLU A 61 -1.406 8.434 -6.964 1.00 0.41 H new ATOM 1027 N LYS A 62 -4.113 6.492 -5.945 1.00 0.19 N ATOM 1028 CA LYS A 62 -5.544 6.583 -5.665 1.00 0.25 C ATOM 1029 C LYS A 62 -6.333 5.319 -6.007 1.00 0.28 C ATOM 1030 O LYS A 62 -6.612 5.042 -7.173 1.00 0.41 O ATOM 1031 CB LYS A 62 -6.138 7.758 -6.440 1.00 0.40 C ATOM 1032 CG LYS A 62 -7.351 8.385 -5.771 1.00 0.50 C ATOM 1033 CD LYS A 62 -8.299 7.331 -5.224 1.00 0.57 C ATOM 1034 CE LYS A 62 -9.514 7.967 -4.580 1.00 0.97 C ATOM 1035 NZ LYS A 62 -10.711 7.907 -5.464 1.00 0.82 N ATOM 0 H LYS A 62 -3.538 7.049 -5.313 1.00 0.19 H new ATOM 0 HA LYS A 62 -5.631 6.723 -4.588 1.00 0.25 H new ATOM 0 HB2 LYS A 62 -5.371 8.521 -6.568 1.00 0.40 H new ATOM 0 HB3 LYS A 62 -6.420 7.418 -7.437 1.00 0.40 H new ATOM 0 HG2 LYS A 62 -7.024 9.036 -4.960 1.00 0.50 H new ATOM 0 HG3 LYS A 62 -7.879 9.012 -6.489 1.00 0.50 H new ATOM 0 HD2 LYS A 62 -8.616 6.670 -6.030 1.00 0.57 H new ATOM 0 HD3 LYS A 62 -7.778 6.714 -4.492 1.00 0.57 H new ATOM 0 HE2 LYS A 62 -9.732 7.461 -3.640 1.00 0.97 H new ATOM 0 HE3 LYS A 62 -9.294 9.007 -4.339 1.00 0.97 H new ATOM 0 HZ1 LYS A 62 -11.519 8.353 -4.985 1.00 0.82 H new ATOM 0 HZ2 LYS A 62 -10.513 8.412 -6.351 1.00 0.82 H new ATOM 0 HZ3 LYS A 62 -10.938 6.914 -5.674 1.00 0.82 H new ATOM 1049 N GLY A 63 -6.811 4.640 -4.973 1.00 0.30 N ATOM 1050 CA GLY A 63 -7.656 3.476 -5.171 1.00 0.39 C ATOM 1051 C GLY A 63 -6.904 2.268 -5.685 1.00 0.39 C ATOM 1052 O GLY A 63 -7.295 1.662 -6.682 1.00 0.68 O ATOM 0 H GLY A 63 -6.629 4.874 -3.997 1.00 0.30 H new ATOM 0 HA2 GLY A 63 -8.137 3.221 -4.227 1.00 0.39 H new ATOM 0 HA3 GLY A 63 -8.449 3.728 -5.875 1.00 0.39 H new ATOM 1056 N ASP A 64 -5.844 1.896 -4.982 1.00 0.33 N ATOM 1057 CA ASP A 64 -5.046 0.738 -5.366 1.00 0.35 C ATOM 1058 C ASP A 64 -4.611 -0.061 -4.142 1.00 0.32 C ATOM 1059 O ASP A 64 -4.338 0.505 -3.085 1.00 0.49 O ATOM 1060 CB ASP A 64 -3.815 1.183 -6.159 1.00 0.41 C ATOM 1061 CG ASP A 64 -3.232 0.066 -7.002 1.00 1.12 C ATOM 1062 OD1 ASP A 64 -2.880 -0.986 -6.429 1.00 2.00 O ATOM 1063 OD2 ASP A 64 -3.126 0.245 -8.234 1.00 1.51 O ATOM 0 H ASP A 64 -5.516 2.377 -4.144 1.00 0.33 H new ATOM 0 HA ASP A 64 -5.666 0.096 -5.992 1.00 0.35 H new ATOM 0 HB2 ASP A 64 -4.086 2.018 -6.805 1.00 0.41 H new ATOM 0 HB3 ASP A 64 -3.054 1.548 -5.469 1.00 0.41 H new ATOM 1068 N LEU A 65 -4.556 -1.381 -4.289 1.00 0.29 N ATOM 1069 CA LEU A 65 -4.115 -2.247 -3.203 1.00 0.26 C ATOM 1070 C LEU A 65 -3.013 -3.189 -3.679 1.00 0.24 C ATOM 1071 O LEU A 65 -3.109 -3.783 -4.753 1.00 0.27 O ATOM 1072 CB LEU A 65 -5.277 -3.057 -2.622 1.00 0.31 C ATOM 1073 CG LEU A 65 -6.539 -3.139 -3.476 1.00 0.53 C ATOM 1074 CD1 LEU A 65 -6.286 -3.971 -4.725 1.00 0.37 C ATOM 1075 CD2 LEU A 65 -7.675 -3.734 -2.656 1.00 0.47 C ATOM 0 H LEU A 65 -4.810 -1.872 -5.146 1.00 0.29 H new ATOM 0 HA LEU A 65 -3.720 -1.605 -2.415 1.00 0.26 H new ATOM 0 HB2 LEU A 65 -4.926 -4.071 -2.433 1.00 0.31 H new ATOM 0 HB3 LEU A 65 -5.545 -2.627 -1.657 1.00 0.31 H new ATOM 0 HG LEU A 65 -6.820 -2.134 -3.792 1.00 0.53 H new ATOM 0 HD11 LEU A 65 -7.197 -4.018 -5.321 1.00 0.37 H new ATOM 0 HD12 LEU A 65 -5.491 -3.512 -5.313 1.00 0.37 H new ATOM 0 HD13 LEU A 65 -5.989 -4.979 -4.437 1.00 0.37 H new ATOM 0 HD21 LEU A 65 -8.575 -3.791 -3.269 1.00 0.47 H new ATOM 0 HD22 LEU A 65 -7.398 -4.734 -2.323 1.00 0.47 H new ATOM 0 HD23 LEU A 65 -7.867 -3.103 -1.788 1.00 0.47 H new ATOM 1087 N VAL A 66 -1.965 -3.314 -2.872 1.00 0.22 N ATOM 1088 CA VAL A 66 -0.834 -4.167 -3.210 1.00 0.24 C ATOM 1089 C VAL A 66 -0.504 -5.129 -2.074 1.00 0.22 C ATOM 1090 O VAL A 66 -0.731 -4.826 -0.902 1.00 0.24 O ATOM 1091 CB VAL A 66 0.418 -3.331 -3.537 1.00 0.29 C ATOM 1092 CG1 VAL A 66 1.599 -4.230 -3.866 1.00 0.54 C ATOM 1093 CG2 VAL A 66 0.134 -2.380 -4.684 1.00 0.30 C ATOM 0 H VAL A 66 -1.876 -2.833 -1.977 1.00 0.22 H new ATOM 0 HA VAL A 66 -1.125 -4.740 -4.091 1.00 0.24 H new ATOM 0 HB VAL A 66 0.676 -2.744 -2.656 1.00 0.29 H new ATOM 0 HG11 VAL A 66 2.471 -3.617 -4.093 1.00 0.54 H new ATOM 0 HG12 VAL A 66 1.818 -4.870 -3.011 1.00 0.54 H new ATOM 0 HG13 VAL A 66 1.356 -4.849 -4.730 1.00 0.54 H new ATOM 0 HG21 VAL A 66 1.028 -1.797 -4.903 1.00 0.30 H new ATOM 0 HG22 VAL A 66 -0.152 -2.951 -5.567 1.00 0.30 H new ATOM 0 HG23 VAL A 66 -0.679 -1.708 -4.407 1.00 0.30 H new ATOM 1103 N THR A 67 0.035 -6.288 -2.432 1.00 0.24 N ATOM 1104 CA THR A 67 0.413 -7.296 -1.449 1.00 0.24 C ATOM 1105 C THR A 67 1.929 -7.421 -1.364 1.00 0.27 C ATOM 1106 O THR A 67 2.640 -7.099 -2.312 1.00 0.32 O ATOM 1107 CB THR A 67 -0.198 -8.648 -1.817 1.00 0.22 C ATOM 1108 OG1 THR A 67 -1.614 -8.575 -1.816 1.00 0.29 O ATOM 1109 CG2 THR A 67 0.210 -9.763 -0.879 1.00 0.25 C ATOM 0 H THR A 67 0.221 -6.554 -3.399 1.00 0.24 H new ATOM 0 HA THR A 67 0.033 -6.985 -0.476 1.00 0.24 H new ATOM 0 HB THR A 67 0.182 -8.878 -2.812 1.00 0.22 H new ATOM 0 HG1 THR A 67 -1.986 -9.449 -1.577 1.00 0.29 H new ATOM 0 HG21 THR A 67 -0.258 -10.695 -1.196 1.00 0.25 H new ATOM 0 HG22 THR A 67 1.294 -9.876 -0.898 1.00 0.25 H new ATOM 0 HG23 THR A 67 -0.112 -9.522 0.134 1.00 0.25 H new ATOM 1117 N PHE A 68 2.421 -7.877 -0.220 1.00 0.31 N ATOM 1118 CA PHE A 68 3.854 -8.059 -0.031 1.00 0.39 C ATOM 1119 C PHE A 68 4.131 -9.286 0.833 1.00 0.37 C ATOM 1120 O PHE A 68 3.322 -9.643 1.689 1.00 0.40 O ATOM 1121 CB PHE A 68 4.474 -6.813 0.600 1.00 0.55 C ATOM 1122 CG PHE A 68 3.885 -5.527 0.092 1.00 0.49 C ATOM 1123 CD1 PHE A 68 2.756 -4.985 0.687 1.00 0.62 C ATOM 1124 CD2 PHE A 68 4.461 -4.859 -0.976 1.00 0.53 C ATOM 1125 CE1 PHE A 68 2.212 -3.802 0.224 1.00 0.67 C ATOM 1126 CE2 PHE A 68 3.921 -3.675 -1.444 1.00 0.55 C ATOM 1127 CZ PHE A 68 2.795 -3.150 -0.851 1.00 0.57 C ATOM 0 H PHE A 68 1.852 -8.127 0.588 1.00 0.31 H new ATOM 0 HA PHE A 68 4.310 -8.216 -1.008 1.00 0.39 H new ATOM 0 HB2 PHE A 68 4.345 -6.860 1.681 1.00 0.55 H new ATOM 0 HB3 PHE A 68 5.547 -6.813 0.407 1.00 0.55 H new ATOM 0 HD1 PHE A 68 2.296 -5.493 1.522 1.00 0.62 H new ATOM 0 HD2 PHE A 68 5.342 -5.268 -1.449 1.00 0.53 H new ATOM 0 HE1 PHE A 68 1.335 -3.387 0.698 1.00 0.67 H new ATOM 0 HE2 PHE A 68 4.383 -3.162 -2.275 1.00 0.55 H new ATOM 0 HZ PHE A 68 2.366 -2.231 -1.223 1.00 0.57 H new ATOM 1137 N PRO A 69 5.273 -9.960 0.615 1.00 0.39 N ATOM 1138 CA PRO A 69 5.642 -11.145 1.367 1.00 0.43 C ATOM 1139 C PRO A 69 6.452 -10.817 2.611 1.00 0.48 C ATOM 1140 O PRO A 69 7.437 -10.082 2.553 1.00 0.63 O ATOM 1141 CB PRO A 69 6.492 -11.933 0.373 1.00 0.50 C ATOM 1142 CG PRO A 69 7.028 -10.927 -0.599 1.00 0.50 C ATOM 1143 CD PRO A 69 6.298 -9.623 -0.378 1.00 0.43 C ATOM 0 HA PRO A 69 4.769 -11.685 1.734 1.00 0.43 H new ATOM 0 HB2 PRO A 69 7.303 -12.455 0.881 1.00 0.50 H new ATOM 0 HB3 PRO A 69 5.896 -12.689 -0.137 1.00 0.50 H new ATOM 0 HG2 PRO A 69 8.100 -10.792 -0.454 1.00 0.50 H new ATOM 0 HG3 PRO A 69 6.886 -11.274 -1.623 1.00 0.50 H new ATOM 0 HD2 PRO A 69 6.969 -8.846 -0.012 1.00 0.43 H new ATOM 0 HD3 PRO A 69 5.854 -9.252 -1.301 1.00 0.43 H new ATOM 1151 N LYS A 70 6.038 -11.390 3.734 1.00 0.44 N ATOM 1152 CA LYS A 70 6.718 -11.180 5.009 1.00 0.49 C ATOM 1153 C LYS A 70 8.236 -11.266 4.850 1.00 0.51 C ATOM 1154 O LYS A 70 8.788 -12.345 4.633 1.00 0.69 O ATOM 1155 CB LYS A 70 6.241 -12.215 6.030 1.00 0.61 C ATOM 1156 CG LYS A 70 6.954 -12.130 7.368 1.00 0.82 C ATOM 1157 CD LYS A 70 6.244 -12.956 8.428 1.00 0.78 C ATOM 1158 CE LYS A 70 7.138 -13.211 9.629 1.00 1.10 C ATOM 1159 NZ LYS A 70 6.606 -12.574 10.865 1.00 1.62 N ATOM 0 H LYS A 70 5.229 -12.008 3.789 1.00 0.44 H new ATOM 0 HA LYS A 70 6.472 -10.179 5.363 1.00 0.49 H new ATOM 0 HB2 LYS A 70 5.171 -12.087 6.191 1.00 0.61 H new ATOM 0 HB3 LYS A 70 6.384 -13.213 5.616 1.00 0.61 H new ATOM 0 HG2 LYS A 70 7.980 -12.481 7.258 1.00 0.82 H new ATOM 0 HG3 LYS A 70 7.005 -11.090 7.689 1.00 0.82 H new ATOM 0 HD2 LYS A 70 5.341 -12.438 8.750 1.00 0.78 H new ATOM 0 HD3 LYS A 70 5.930 -13.907 7.999 1.00 0.78 H new ATOM 0 HE2 LYS A 70 7.235 -14.285 9.787 1.00 1.10 H new ATOM 0 HE3 LYS A 70 8.138 -12.828 9.425 1.00 1.10 H new ATOM 0 HZ1 LYS A 70 7.309 -12.655 11.627 1.00 1.62 H new ATOM 0 HZ2 LYS A 70 6.410 -11.569 10.681 1.00 1.62 H new ATOM 0 HZ3 LYS A 70 5.728 -13.052 11.151 1.00 1.62 H new ATOM 1173 N GLY A 71 8.900 -10.118 4.943 1.00 0.46 N ATOM 1174 CA GLY A 71 10.344 -10.077 4.796 1.00 0.46 C ATOM 1175 C GLY A 71 10.792 -9.050 3.773 1.00 0.36 C ATOM 1176 O GLY A 71 11.890 -8.502 3.871 1.00 0.36 O ATOM 0 H GLY A 71 8.463 -9.213 5.118 1.00 0.46 H new ATOM 0 HA2 GLY A 71 10.798 -9.848 5.760 1.00 0.46 H new ATOM 0 HA3 GLY A 71 10.705 -11.062 4.500 1.00 0.46 H new ATOM 1180 N LEU A 72 9.933 -8.785 2.793 1.00 0.36 N ATOM 1181 CA LEU A 72 10.228 -7.812 1.744 1.00 0.34 C ATOM 1182 C LEU A 72 10.758 -6.507 2.344 1.00 0.31 C ATOM 1183 O LEU A 72 10.186 -5.971 3.287 1.00 0.60 O ATOM 1184 CB LEU A 72 8.957 -7.566 0.907 1.00 0.43 C ATOM 1185 CG LEU A 72 8.842 -6.203 0.207 1.00 0.51 C ATOM 1186 CD1 LEU A 72 10.173 -5.787 -0.402 1.00 1.13 C ATOM 1187 CD2 LEU A 72 7.765 -6.245 -0.866 1.00 1.08 C ATOM 0 H LEU A 72 9.021 -9.233 2.703 1.00 0.36 H new ATOM 0 HA LEU A 72 11.008 -8.209 1.094 1.00 0.34 H new ATOM 0 HB2 LEU A 72 8.895 -8.345 0.147 1.00 0.43 H new ATOM 0 HB3 LEU A 72 8.092 -7.687 1.559 1.00 0.43 H new ATOM 0 HG LEU A 72 8.563 -5.463 0.957 1.00 0.51 H new ATOM 0 HD11 LEU A 72 10.063 -4.819 -0.891 1.00 1.13 H new ATOM 0 HD12 LEU A 72 10.925 -5.713 0.383 1.00 1.13 H new ATOM 0 HD13 LEU A 72 10.486 -6.530 -1.135 1.00 1.13 H new ATOM 0 HD21 LEU A 72 7.697 -5.272 -1.352 1.00 1.08 H new ATOM 0 HD22 LEU A 72 8.019 -7.003 -1.607 1.00 1.08 H new ATOM 0 HD23 LEU A 72 6.806 -6.491 -0.410 1.00 1.08 H new ATOM 1199 N ARG A 73 11.856 -6.005 1.788 1.00 0.26 N ATOM 1200 CA ARG A 73 12.444 -4.754 2.255 1.00 0.23 C ATOM 1201 C ARG A 73 12.543 -3.749 1.113 1.00 0.20 C ATOM 1202 O ARG A 73 13.261 -3.973 0.138 1.00 0.24 O ATOM 1203 CB ARG A 73 13.830 -5.006 2.852 1.00 0.27 C ATOM 1204 CG ARG A 73 14.369 -3.832 3.655 1.00 0.43 C ATOM 1205 CD ARG A 73 15.866 -3.663 3.455 1.00 0.68 C ATOM 1206 NE ARG A 73 16.597 -3.732 4.716 1.00 1.54 N ATOM 1207 CZ ARG A 73 16.715 -2.709 5.556 1.00 2.09 C ATOM 1208 NH1 ARG A 73 16.152 -1.543 5.268 1.00 2.73 N ATOM 1209 NH2 ARG A 73 17.396 -2.851 6.684 1.00 2.40 N ATOM 0 H ARG A 73 12.356 -6.444 1.015 1.00 0.26 H new ATOM 0 HA ARG A 73 11.797 -4.341 3.029 1.00 0.23 H new ATOM 0 HB2 ARG A 73 13.785 -5.885 3.495 1.00 0.27 H new ATOM 0 HB3 ARG A 73 14.527 -5.235 2.046 1.00 0.27 H new ATOM 0 HG2 ARG A 73 13.855 -2.918 3.356 1.00 0.43 H new ATOM 0 HG3 ARG A 73 14.157 -3.985 4.713 1.00 0.43 H new ATOM 0 HD2 ARG A 73 16.232 -4.438 2.781 1.00 0.68 H new ATOM 0 HD3 ARG A 73 16.062 -2.704 2.974 1.00 0.68 H new ATOM 0 HE ARG A 73 17.042 -4.615 4.967 1.00 1.54 H new ATOM 0 HH11 ARG A 73 15.627 -1.430 4.401 1.00 2.73 H new ATOM 0 HH12 ARG A 73 16.244 -0.759 5.914 1.00 2.73 H new ATOM 0 HH21 ARG A 73 17.830 -3.746 6.908 1.00 2.40 H new ATOM 0 HH22 ARG A 73 17.486 -2.065 7.328 1.00 2.40 H new ATOM 1223 N CYS A 74 11.813 -2.643 1.233 1.00 0.20 N ATOM 1224 CA CYS A 74 11.809 -1.617 0.196 1.00 0.22 C ATOM 1225 C CYS A 74 11.642 -0.222 0.791 1.00 0.24 C ATOM 1226 O CYS A 74 11.156 -0.066 1.911 1.00 0.31 O ATOM 1227 CB CYS A 74 10.686 -1.889 -0.808 1.00 0.27 C ATOM 1228 SG CYS A 74 9.032 -1.898 -0.080 1.00 0.63 S ATOM 0 H CYS A 74 11.219 -2.435 2.036 1.00 0.20 H new ATOM 0 HA CYS A 74 12.772 -1.655 -0.314 1.00 0.22 H new ATOM 0 HB2 CYS A 74 10.722 -1.132 -1.591 1.00 0.27 H new ATOM 0 HB3 CYS A 74 10.866 -2.852 -1.286 1.00 0.27 H new ATOM 0 HG CYS A 74 8.564 -0.685 -0.050 1.00 0.63 H new ATOM 1234 N ARG A 75 12.042 0.789 0.025 1.00 0.25 N ATOM 1235 CA ARG A 75 11.933 2.178 0.458 1.00 0.28 C ATOM 1236 C ARG A 75 10.660 2.815 -0.093 1.00 0.31 C ATOM 1237 O ARG A 75 10.424 2.805 -1.300 1.00 0.37 O ATOM 1238 CB ARG A 75 13.163 2.969 -0.004 1.00 0.33 C ATOM 1239 CG ARG A 75 13.032 4.476 0.167 1.00 0.54 C ATOM 1240 CD ARG A 75 12.832 4.856 1.623 1.00 0.99 C ATOM 1241 NE ARG A 75 13.986 5.567 2.168 1.00 1.50 N ATOM 1242 CZ ARG A 75 14.371 6.769 1.754 1.00 1.80 C ATOM 1243 NH1 ARG A 75 13.699 7.390 0.794 1.00 2.25 N ATOM 1244 NH2 ARG A 75 15.431 7.352 2.299 1.00 2.32 N ATOM 0 H ARG A 75 12.447 0.671 -0.904 1.00 0.25 H new ATOM 0 HA ARG A 75 11.884 2.199 1.547 1.00 0.28 H new ATOM 0 HB2 ARG A 75 14.034 2.625 0.554 1.00 0.33 H new ATOM 0 HB3 ARG A 75 13.350 2.748 -1.055 1.00 0.33 H new ATOM 0 HG2 ARG A 75 13.926 4.966 -0.218 1.00 0.54 H new ATOM 0 HG3 ARG A 75 12.190 4.838 -0.423 1.00 0.54 H new ATOM 0 HD2 ARG A 75 11.944 5.482 1.715 1.00 0.99 H new ATOM 0 HD3 ARG A 75 12.650 3.956 2.211 1.00 0.99 H new ATOM 0 HE ARG A 75 14.526 5.116 2.907 1.00 1.50 H new ATOM 0 HH11 ARG A 75 12.884 6.945 0.372 1.00 2.25 H new ATOM 0 HH12 ARG A 75 13.997 8.313 0.478 1.00 2.25 H new ATOM 0 HH21 ARG A 75 15.951 6.877 3.037 1.00 2.32 H new ATOM 0 HH22 ARG A 75 15.726 8.275 1.980 1.00 2.32 H new ATOM 1258 N TRP A 76 9.846 3.372 0.798 1.00 0.41 N ATOM 1259 CA TRP A 76 8.602 4.013 0.395 1.00 0.48 C ATOM 1260 C TRP A 76 8.774 5.519 0.283 1.00 0.38 C ATOM 1261 O TRP A 76 9.473 6.137 1.088 1.00 0.49 O ATOM 1262 CB TRP A 76 7.491 3.693 1.393 1.00 0.72 C ATOM 1263 CG TRP A 76 6.787 2.410 1.089 1.00 0.63 C ATOM 1264 CD1 TRP A 76 7.343 1.282 0.563 1.00 0.97 C ATOM 1265 CD2 TRP A 76 5.396 2.127 1.275 1.00 0.89 C ATOM 1266 NE1 TRP A 76 6.386 0.311 0.414 1.00 1.28 N ATOM 1267 CE2 TRP A 76 5.182 0.804 0.846 1.00 1.28 C ATOM 1268 CE3 TRP A 76 4.312 2.861 1.764 1.00 1.19 C ATOM 1269 CZ2 TRP A 76 3.930 0.199 0.893 1.00 1.78 C ATOM 1270 CZ3 TRP A 76 3.068 2.259 1.811 1.00 1.71 C ATOM 1271 CH2 TRP A 76 2.886 0.940 1.377 1.00 1.95 C ATOM 0 H TRP A 76 10.026 3.392 1.802 1.00 0.41 H new ATOM 0 HA TRP A 76 8.327 3.623 -0.585 1.00 0.48 H new ATOM 0 HB2 TRP A 76 7.915 3.640 2.396 1.00 0.72 H new ATOM 0 HB3 TRP A 76 6.766 4.507 1.396 1.00 0.72 H new ATOM 0 HD1 TRP A 76 8.385 1.169 0.302 1.00 0.97 H new ATOM 0 HE1 TRP A 76 6.544 -0.626 0.042 1.00 1.28 H new ATOM 0 HE3 TRP A 76 4.443 3.879 2.099 1.00 1.19 H new ATOM 0 HZ2 TRP A 76 3.787 -0.818 0.560 1.00 1.78 H new ATOM 0 HZ3 TRP A 76 2.223 2.815 2.189 1.00 1.71 H new ATOM 0 HH2 TRP A 76 1.902 0.498 1.425 1.00 1.95 H new ATOM 1282 N LYS A 77 8.127 6.105 -0.713 1.00 0.35 N ATOM 1283 CA LYS A 77 8.209 7.544 -0.932 1.00 0.32 C ATOM 1284 C LYS A 77 6.888 8.077 -1.468 1.00 0.28 C ATOM 1285 O LYS A 77 6.506 7.787 -2.602 1.00 0.37 O ATOM 1286 CB LYS A 77 9.343 7.897 -1.911 1.00 0.42 C ATOM 1287 CG LYS A 77 10.261 6.735 -2.274 1.00 0.62 C ATOM 1288 CD LYS A 77 10.984 6.986 -3.587 1.00 0.67 C ATOM 1289 CE LYS A 77 10.732 5.868 -4.586 1.00 0.84 C ATOM 1290 NZ LYS A 77 11.894 5.660 -5.495 1.00 1.58 N ATOM 0 H LYS A 77 7.540 5.608 -1.383 1.00 0.35 H new ATOM 0 HA LYS A 77 8.424 8.011 0.029 1.00 0.32 H new ATOM 0 HB2 LYS A 77 8.903 8.293 -2.826 1.00 0.42 H new ATOM 0 HB3 LYS A 77 9.945 8.694 -1.475 1.00 0.42 H new ATOM 0 HG2 LYS A 77 10.991 6.584 -1.479 1.00 0.62 H new ATOM 0 HG3 LYS A 77 9.677 5.818 -2.349 1.00 0.62 H new ATOM 0 HD2 LYS A 77 10.653 7.934 -4.010 1.00 0.67 H new ATOM 0 HD3 LYS A 77 12.055 7.076 -3.402 1.00 0.67 H new ATOM 0 HE2 LYS A 77 10.521 4.943 -4.049 1.00 0.84 H new ATOM 0 HE3 LYS A 77 9.847 6.103 -5.177 1.00 0.84 H new ATOM 0 HZ1 LYS A 77 11.681 4.889 -6.160 1.00 1.58 H new ATOM 0 HZ2 LYS A 77 12.080 6.534 -6.026 1.00 1.58 H new ATOM 0 HZ3 LYS A 77 12.733 5.411 -4.934 1.00 1.58 H new ATOM 1304 N VAL A 78 6.195 8.861 -0.652 1.00 0.28 N ATOM 1305 CA VAL A 78 4.928 9.442 -1.064 1.00 0.27 C ATOM 1306 C VAL A 78 5.168 10.767 -1.793 1.00 0.25 C ATOM 1307 O VAL A 78 5.819 11.669 -1.267 1.00 0.35 O ATOM 1308 CB VAL A 78 3.961 9.628 0.136 1.00 0.39 C ATOM 1309 CG1 VAL A 78 3.957 8.388 1.018 1.00 0.58 C ATOM 1310 CG2 VAL A 78 4.309 10.850 0.968 1.00 0.91 C ATOM 0 H VAL A 78 6.488 9.107 0.293 1.00 0.28 H new ATOM 0 HA VAL A 78 4.447 8.747 -1.753 1.00 0.27 H new ATOM 0 HB VAL A 78 2.965 9.781 -0.280 1.00 0.39 H new ATOM 0 HG11 VAL A 78 3.273 8.538 1.854 1.00 0.58 H new ATOM 0 HG12 VAL A 78 3.633 7.527 0.434 1.00 0.58 H new ATOM 0 HG13 VAL A 78 4.962 8.210 1.399 1.00 0.58 H new ATOM 0 HG21 VAL A 78 3.605 10.939 1.796 1.00 0.91 H new ATOM 0 HG22 VAL A 78 5.320 10.747 1.361 1.00 0.91 H new ATOM 0 HG23 VAL A 78 4.251 11.743 0.345 1.00 0.91 H new ATOM 1320 N LEU A 79 4.721 10.840 -3.042 1.00 0.21 N ATOM 1321 CA LEU A 79 4.929 12.032 -3.861 1.00 0.21 C ATOM 1322 C LEU A 79 3.894 13.097 -3.540 1.00 0.21 C ATOM 1323 O LEU A 79 4.152 14.293 -3.665 1.00 0.39 O ATOM 1324 CB LEU A 79 4.852 11.682 -5.348 1.00 0.24 C ATOM 1325 CG LEU A 79 5.919 10.708 -5.850 1.00 0.44 C ATOM 1326 CD1 LEU A 79 5.810 9.376 -5.126 1.00 0.51 C ATOM 1327 CD2 LEU A 79 5.785 10.513 -7.352 1.00 0.38 C ATOM 0 H LEU A 79 4.213 10.090 -3.510 1.00 0.21 H new ATOM 0 HA LEU A 79 5.921 12.422 -3.634 1.00 0.21 H new ATOM 0 HB2 LEU A 79 3.870 11.255 -5.553 1.00 0.24 H new ATOM 0 HB3 LEU A 79 4.926 12.604 -5.925 1.00 0.24 H new ATOM 0 HG LEU A 79 6.902 11.130 -5.640 1.00 0.44 H new ATOM 0 HD11 LEU A 79 6.577 8.696 -5.497 1.00 0.51 H new ATOM 0 HD12 LEU A 79 5.949 9.531 -4.056 1.00 0.51 H new ATOM 0 HD13 LEU A 79 4.825 8.944 -5.305 1.00 0.51 H new ATOM 0 HD21 LEU A 79 6.550 9.818 -7.698 1.00 0.38 H new ATOM 0 HD22 LEU A 79 4.798 10.110 -7.580 1.00 0.38 H new ATOM 0 HD23 LEU A 79 5.911 11.471 -7.856 1.00 0.38 H new ATOM 1339 N GLU A 80 2.713 12.648 -3.147 1.00 0.18 N ATOM 1340 CA GLU A 80 1.620 13.550 -2.823 1.00 0.18 C ATOM 1341 C GLU A 80 0.955 13.131 -1.520 1.00 0.16 C ATOM 1342 O GLU A 80 1.065 11.977 -1.107 1.00 0.19 O ATOM 1343 CB GLU A 80 0.594 13.540 -3.955 1.00 0.24 C ATOM 1344 CG GLU A 80 1.214 13.622 -5.340 1.00 0.93 C ATOM 1345 CD GLU A 80 0.222 14.064 -6.397 1.00 1.67 C ATOM 1346 OE1 GLU A 80 -0.053 15.279 -6.483 1.00 2.24 O ATOM 1347 OE2 GLU A 80 -0.280 13.195 -7.142 1.00 2.16 O ATOM 0 H GLU A 80 2.486 11.659 -3.044 1.00 0.18 H new ATOM 0 HA GLU A 80 2.018 14.558 -2.703 1.00 0.18 H new ATOM 0 HB2 GLU A 80 -0.001 12.630 -3.886 1.00 0.24 H new ATOM 0 HB3 GLU A 80 -0.089 14.379 -3.822 1.00 0.24 H new ATOM 0 HG2 GLU A 80 2.051 14.319 -5.319 1.00 0.93 H new ATOM 0 HG3 GLU A 80 1.618 12.647 -5.611 1.00 0.93 H new ATOM 1354 N PRO A 81 0.240 14.055 -0.854 1.00 0.20 N ATOM 1355 CA PRO A 81 -0.482 13.743 0.383 1.00 0.22 C ATOM 1356 C PRO A 81 -1.190 12.400 0.268 1.00 0.20 C ATOM 1357 O PRO A 81 -2.144 12.255 -0.494 1.00 0.22 O ATOM 1358 CB PRO A 81 -1.480 14.892 0.497 1.00 0.28 C ATOM 1359 CG PRO A 81 -0.786 16.038 -0.157 1.00 0.33 C ATOM 1360 CD PRO A 81 0.025 15.449 -1.282 1.00 0.28 C ATOM 0 HA PRO A 81 0.165 13.657 1.256 1.00 0.22 H new ATOM 0 HB2 PRO A 81 -2.419 14.656 -0.003 1.00 0.28 H new ATOM 0 HB3 PRO A 81 -1.719 15.111 1.538 1.00 0.28 H new ATOM 0 HG2 PRO A 81 -1.505 16.765 -0.534 1.00 0.33 H new ATOM 0 HG3 PRO A 81 -0.145 16.562 0.552 1.00 0.33 H new ATOM 0 HD2 PRO A 81 -0.508 15.500 -2.231 1.00 0.28 H new ATOM 0 HD3 PRO A 81 0.968 15.978 -1.417 1.00 0.28 H new ATOM 1368 N VAL A 82 -0.668 11.404 0.971 1.00 0.20 N ATOM 1369 CA VAL A 82 -1.167 10.046 0.837 1.00 0.19 C ATOM 1370 C VAL A 82 -2.067 9.641 2.010 1.00 0.18 C ATOM 1371 O VAL A 82 -1.762 9.903 3.173 1.00 0.24 O ATOM 1372 CB VAL A 82 0.034 9.060 0.647 1.00 0.24 C ATOM 1373 CG1 VAL A 82 0.082 7.937 1.683 1.00 0.31 C ATOM 1374 CG2 VAL A 82 0.013 8.480 -0.757 1.00 0.34 C ATOM 0 H VAL A 82 0.097 11.512 1.637 1.00 0.20 H new ATOM 0 HA VAL A 82 -1.798 9.997 -0.050 1.00 0.19 H new ATOM 0 HB VAL A 82 0.939 9.648 0.798 1.00 0.24 H new ATOM 0 HG11 VAL A 82 0.941 7.296 1.485 1.00 0.31 H new ATOM 0 HG12 VAL A 82 0.172 8.366 2.681 1.00 0.31 H new ATOM 0 HG13 VAL A 82 -0.832 7.347 1.623 1.00 0.31 H new ATOM 0 HG21 VAL A 82 0.852 7.795 -0.880 1.00 0.34 H new ATOM 0 HG22 VAL A 82 -0.921 7.941 -0.914 1.00 0.34 H new ATOM 0 HG23 VAL A 82 0.093 9.287 -1.485 1.00 0.34 H new ATOM 1384 N ARG A 83 -3.161 8.969 1.671 1.00 0.14 N ATOM 1385 CA ARG A 83 -4.104 8.456 2.656 1.00 0.17 C ATOM 1386 C ARG A 83 -4.499 7.033 2.274 1.00 0.22 C ATOM 1387 O ARG A 83 -5.137 6.820 1.244 1.00 0.25 O ATOM 1388 CB ARG A 83 -5.343 9.352 2.727 1.00 0.20 C ATOM 1389 CG ARG A 83 -6.154 9.173 3.999 1.00 0.62 C ATOM 1390 CD ARG A 83 -6.022 10.377 4.918 1.00 0.92 C ATOM 1391 NE ARG A 83 -7.021 11.400 4.624 1.00 1.25 N ATOM 1392 CZ ARG A 83 -7.393 12.338 5.490 1.00 1.71 C ATOM 1393 NH1 ARG A 83 -6.848 12.382 6.699 1.00 2.02 N ATOM 1394 NH2 ARG A 83 -8.309 13.233 5.147 1.00 2.42 N ATOM 0 H ARG A 83 -3.419 8.765 0.705 1.00 0.14 H new ATOM 0 HA ARG A 83 -3.634 8.451 3.639 1.00 0.17 H new ATOM 0 HB2 ARG A 83 -5.032 10.394 2.648 1.00 0.20 H new ATOM 0 HB3 ARG A 83 -5.981 9.144 1.868 1.00 0.20 H new ATOM 0 HG2 ARG A 83 -7.203 9.021 3.745 1.00 0.62 H new ATOM 0 HG3 ARG A 83 -5.820 8.277 4.522 1.00 0.62 H new ATOM 0 HD2 ARG A 83 -6.126 10.056 5.954 1.00 0.92 H new ATOM 0 HD3 ARG A 83 -5.024 10.804 4.815 1.00 0.92 H new ATOM 0 HE ARG A 83 -7.458 11.395 3.702 1.00 1.25 H new ATOM 0 HH11 ARG A 83 -6.142 11.695 6.966 1.00 2.02 H new ATOM 0 HH12 ARG A 83 -7.135 13.102 7.362 1.00 2.02 H new ATOM 0 HH21 ARG A 83 -8.729 13.202 4.218 1.00 2.42 H new ATOM 0 HH22 ARG A 83 -8.594 13.952 5.812 1.00 2.42 H new ATOM 1408 N LYS A 84 -4.068 6.054 3.065 1.00 0.28 N ATOM 1409 CA LYS A 84 -4.309 4.657 2.727 1.00 0.37 C ATOM 1410 C LYS A 84 -5.013 3.905 3.859 1.00 0.27 C ATOM 1411 O LYS A 84 -4.889 4.253 5.033 1.00 0.23 O ATOM 1412 CB LYS A 84 -2.961 4.000 2.344 1.00 0.56 C ATOM 1413 CG LYS A 84 -2.763 2.556 2.798 1.00 0.47 C ATOM 1414 CD LYS A 84 -2.138 2.488 4.183 1.00 0.91 C ATOM 1415 CE LYS A 84 -0.785 3.182 4.219 1.00 1.17 C ATOM 1416 NZ LYS A 84 0.313 2.249 4.599 1.00 1.63 N ATOM 0 H LYS A 84 -3.556 6.201 3.935 1.00 0.28 H new ATOM 0 HA LYS A 84 -4.987 4.607 1.875 1.00 0.37 H new ATOM 0 HB2 LYS A 84 -2.858 4.035 1.259 1.00 0.56 H new ATOM 0 HB3 LYS A 84 -2.155 4.604 2.760 1.00 0.56 H new ATOM 0 HG2 LYS A 84 -3.724 2.041 2.805 1.00 0.47 H new ATOM 0 HG3 LYS A 84 -2.126 2.033 2.084 1.00 0.47 H new ATOM 0 HD2 LYS A 84 -2.806 2.953 4.908 1.00 0.91 H new ATOM 0 HD3 LYS A 84 -2.021 1.446 4.480 1.00 0.91 H new ATOM 0 HE2 LYS A 84 -0.572 3.612 3.240 1.00 1.17 H new ATOM 0 HE3 LYS A 84 -0.820 4.008 4.929 1.00 1.17 H new ATOM 0 HZ1 LYS A 84 1.153 2.796 4.875 1.00 1.63 H new ATOM 0 HZ2 LYS A 84 0.006 1.659 5.399 1.00 1.63 H new ATOM 0 HZ3 LYS A 84 0.547 1.640 3.789 1.00 1.63 H new ATOM 1430 N HIS A 85 -5.731 2.851 3.478 1.00 0.28 N ATOM 1431 CA HIS A 85 -6.426 1.991 4.426 1.00 0.22 C ATOM 1432 C HIS A 85 -5.598 0.739 4.685 1.00 0.22 C ATOM 1433 O HIS A 85 -4.651 0.453 3.954 1.00 0.27 O ATOM 1434 CB HIS A 85 -7.810 1.621 3.894 1.00 0.28 C ATOM 1435 CG HIS A 85 -8.600 2.808 3.447 1.00 0.31 C ATOM 1436 ND1 HIS A 85 -9.916 3.021 3.802 1.00 0.41 N ATOM 1437 CD2 HIS A 85 -8.242 3.864 2.684 1.00 0.37 C ATOM 1438 CE1 HIS A 85 -10.336 4.152 3.265 1.00 0.50 C ATOM 1439 NE2 HIS A 85 -9.339 4.684 2.582 1.00 0.48 N ATOM 0 H HIS A 85 -5.846 2.571 2.504 1.00 0.28 H new ATOM 0 HA HIS A 85 -6.556 2.528 5.366 1.00 0.22 H new ATOM 0 HB2 HIS A 85 -7.699 0.930 3.059 1.00 0.28 H new ATOM 0 HB3 HIS A 85 -8.364 1.095 4.672 1.00 0.28 H new ATOM 0 HD1 HIS A 85 -10.477 2.402 4.387 1.00 0.41 H new ATOM 0 HD2 HIS A 85 -7.273 4.032 2.237 1.00 0.37 H new ATOM 0 HE1 HIS A 85 -11.326 4.571 3.367 1.00 0.50 H new ATOM 1448 N TYR A 86 -5.919 0.019 5.749 1.00 0.22 N ATOM 1449 CA TYR A 86 -5.123 -1.139 6.133 1.00 0.26 C ATOM 1450 C TYR A 86 -5.917 -2.437 6.121 1.00 0.26 C ATOM 1451 O TYR A 86 -7.128 -2.450 6.330 1.00 0.30 O ATOM 1452 CB TYR A 86 -4.551 -0.920 7.527 1.00 0.36 C ATOM 1453 CG TYR A 86 -3.438 0.090 7.567 1.00 0.37 C ATOM 1454 CD1 TYR A 86 -2.210 -0.181 6.983 1.00 0.52 C ATOM 1455 CD2 TYR A 86 -3.612 1.310 8.198 1.00 0.64 C ATOM 1456 CE1 TYR A 86 -1.186 0.741 7.019 1.00 0.53 C ATOM 1457 CE2 TYR A 86 -2.596 2.238 8.242 1.00 0.72 C ATOM 1458 CZ TYR A 86 -1.386 1.956 7.633 1.00 0.48 C ATOM 1459 OH TYR A 86 -0.365 2.876 7.694 1.00 0.57 O ATOM 0 H TYR A 86 -6.715 0.212 6.356 1.00 0.22 H new ATOM 0 HA TYR A 86 -4.328 -1.237 5.394 1.00 0.26 H new ATOM 0 HB2 TYR A 86 -5.351 -0.594 8.192 1.00 0.36 H new ATOM 0 HB3 TYR A 86 -4.183 -1.870 7.913 1.00 0.36 H new ATOM 0 HD1 TYR A 86 -2.053 -1.130 6.492 1.00 0.52 H new ATOM 0 HD2 TYR A 86 -4.560 1.537 8.663 1.00 0.64 H new ATOM 0 HE1 TYR A 86 -0.232 0.511 6.568 1.00 0.53 H new ATOM 0 HE2 TYR A 86 -2.743 3.180 8.749 1.00 0.72 H new ATOM 0 HH TYR A 86 -0.735 3.781 7.622 1.00 0.57 H new ATOM 1469 N ASN A 87 -5.194 -3.535 5.925 1.00 0.27 N ATOM 1470 CA ASN A 87 -5.782 -4.864 5.925 1.00 0.27 C ATOM 1471 C ASN A 87 -4.756 -5.880 6.412 1.00 0.32 C ATOM 1472 O ASN A 87 -4.421 -6.829 5.704 1.00 0.39 O ATOM 1473 CB ASN A 87 -6.265 -5.238 4.523 1.00 0.26 C ATOM 1474 CG ASN A 87 -7.252 -6.390 4.539 1.00 0.39 C ATOM 1475 OD1 ASN A 87 -6.879 -7.543 4.326 1.00 1.27 O ATOM 1476 ND2 ASN A 87 -8.518 -6.080 4.790 1.00 1.00 N ATOM 0 H ASN A 87 -4.187 -3.526 5.762 1.00 0.27 H new ATOM 0 HA ASN A 87 -6.640 -4.868 6.597 1.00 0.27 H new ATOM 0 HB2 ASN A 87 -6.732 -4.369 4.059 1.00 0.26 H new ATOM 0 HB3 ASN A 87 -5.408 -5.506 3.906 1.00 0.26 H new ATOM 0 HD21 ASN A 87 -9.228 -6.812 4.812 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -8.781 -5.109 4.961 1.00 1.00 H new ATOM 1483 N LEU A 88 -4.240 -5.653 7.616 1.00 0.36 N ATOM 1484 CA LEU A 88 -3.222 -6.526 8.187 1.00 0.43 C ATOM 1485 C LEU A 88 -3.855 -7.714 8.905 1.00 0.49 C ATOM 1486 O LEU A 88 -4.833 -7.561 9.638 1.00 0.52 O ATOM 1487 CB LEU A 88 -2.324 -5.749 9.161 1.00 0.53 C ATOM 1488 CG LEU A 88 -2.297 -4.223 8.985 1.00 0.62 C ATOM 1489 CD1 LEU A 88 -1.347 -3.593 9.992 1.00 1.56 C ATOM 1490 CD2 LEU A 88 -1.895 -3.846 7.569 1.00 1.21 C ATOM 0 H LEU A 88 -4.510 -4.872 8.214 1.00 0.36 H new ATOM 0 HA LEU A 88 -2.613 -6.902 7.365 1.00 0.43 H new ATOM 0 HB2 LEU A 88 -2.648 -5.971 10.178 1.00 0.53 H new ATOM 0 HB3 LEU A 88 -1.305 -6.124 9.062 1.00 0.53 H new ATOM 0 HG LEU A 88 -3.302 -3.841 9.164 1.00 0.62 H new ATOM 0 HD11 LEU A 88 -1.338 -2.512 9.856 1.00 1.56 H new ATOM 0 HD12 LEU A 88 -1.680 -3.829 11.003 1.00 1.56 H new ATOM 0 HD13 LEU A 88 -0.342 -3.987 9.840 1.00 1.56 H new ATOM 0 HD21 LEU A 88 -1.884 -2.760 7.471 1.00 1.21 H new ATOM 0 HD22 LEU A 88 -0.901 -4.240 7.356 1.00 1.21 H new ATOM 0 HD23 LEU A 88 -2.611 -4.267 6.863 1.00 1.21 H new ATOM 1502 N PHE A 89 -3.289 -8.898 8.688 1.00 0.57 N ATOM 1503 CA PHE A 89 -3.794 -10.114 9.311 1.00 0.67 C ATOM 1504 C PHE A 89 -3.120 -10.358 10.657 1.00 1.02 C ATOM 1505 O PHE A 89 -3.110 -11.521 11.111 1.00 1.77 O ATOM 1506 CB PHE A 89 -3.567 -11.316 8.390 1.00 1.01 C ATOM 1507 CG PHE A 89 -4.088 -11.112 6.995 1.00 0.71 C ATOM 1508 CD1 PHE A 89 -5.331 -10.538 6.784 1.00 1.05 C ATOM 1509 CD2 PHE A 89 -3.334 -11.493 5.896 1.00 1.00 C ATOM 1510 CE1 PHE A 89 -5.812 -10.348 5.503 1.00 1.19 C ATOM 1511 CE2 PHE A 89 -3.810 -11.305 4.613 1.00 1.03 C ATOM 1512 CZ PHE A 89 -5.051 -10.732 4.416 1.00 0.93 C ATOM 1513 OXT PHE A 89 -2.606 -9.384 11.246 1.00 1.45 O ATOM 0 H PHE A 89 -2.479 -9.039 8.084 1.00 0.57 H new ATOM 0 HA PHE A 89 -4.864 -9.988 9.478 1.00 0.67 H new ATOM 0 HB2 PHE A 89 -2.499 -11.530 8.342 1.00 1.01 H new ATOM 0 HB3 PHE A 89 -4.049 -12.192 8.824 1.00 1.01 H new ATOM 0 HD1 PHE A 89 -5.930 -10.236 7.630 1.00 1.05 H new ATOM 0 HD2 PHE A 89 -2.363 -11.942 6.045 1.00 1.00 H new ATOM 0 HE1 PHE A 89 -6.783 -9.899 5.351 1.00 1.19 H new ATOM 0 HE2 PHE A 89 -3.212 -11.606 3.765 1.00 1.03 H new ATOM 0 HZ PHE A 89 -5.426 -10.584 3.414 1.00 0.93 H new