USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 505 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 26 THR OG1 : rot 145:sc= 1.01 USER MOD Set 1.2: A 27 THR OG1 : rot 161:sc= 1.17 USER MOD Set 1.3: A 29 GLN : amide:sc= 0.561 K(o=2.7,f=-1) USER MOD Single : A 1 SER N :NH3+ 137:sc= 0.334 (180deg=0.0268) USER MOD Single : A 1 SER OG : rot 180:sc= 0.146 USER MOD Single : A 3 SER OG : rot -120:sc= -0.239 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 1.22 (180deg=0.965) USER MOD Single : A 8 SER OG : rot -66:sc= 1.31 USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= -0.0281 (180deg=-0.0723) USER MOD Single : A 10 MET CE :methyl -136:sc= -1.66 (180deg=-4.38!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.245 K(o=-0.24,f=-10!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.109 K(o=-0.11,f=-2!) USER MOD Single : A 30 SER OG : rot -117:sc= 0.624 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0.757 K(o=0.76,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 0.227 (180deg=-0.00457) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0192 USER MOD Single : A 40 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0202) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 170:sc= -0.224 USER MOD Single : A 61 ASN : amide:sc= 0.506 K(o=0.51,f=0) USER MOD Single : A 63 THR OG1 : rot -21:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.506 -0.750 11.629 1.00 1.57 N ATOM 2 CA SER A 1 5.085 -1.458 10.416 1.00 1.42 C ATOM 3 C SER A 1 4.589 -0.483 9.356 1.00 1.10 C ATOM 4 O SER A 1 3.668 0.288 9.619 1.00 1.40 O ATOM 5 CB SER A 1 4.008 -2.486 10.743 1.00 1.90 C ATOM 6 OG SER A 1 4.183 -2.943 12.069 1.00 3.00 O ATOM 0 H1 SER A 1 5.156 -1.258 12.466 1.00 1.57 H new ATOM 0 H2 SER A 1 6.544 -0.703 11.661 1.00 1.57 H new ATOM 0 H3 SER A 1 5.116 0.214 11.621 1.00 1.57 H new ATOM 0 HA SER A 1 5.953 -1.980 10.013 1.00 1.42 H new ATOM 0 HB2 SER A 1 3.019 -2.043 10.627 1.00 1.90 H new ATOM 0 HB3 SER A 1 4.066 -3.323 10.047 1.00 1.90 H new ATOM 0 HG SER A 1 3.490 -3.603 12.282 1.00 3.00 H new ATOM 11 N ILE A 2 5.152 -0.532 8.149 1.00 0.83 N ATOM 12 CA ILE A 2 4.712 0.314 7.044 1.00 0.67 C ATOM 13 C ILE A 2 3.280 -0.054 6.669 1.00 0.59 C ATOM 14 O ILE A 2 2.416 0.810 6.533 1.00 0.60 O ATOM 15 CB ILE A 2 5.713 0.160 5.878 1.00 0.74 C ATOM 16 CG1 ILE A 2 5.899 1.449 5.068 1.00 1.20 C ATOM 17 CG2 ILE A 2 5.469 -1.044 4.960 1.00 1.34 C ATOM 18 CD1 ILE A 2 4.609 2.015 4.477 1.00 3.30 C ATOM 0 H ILE A 2 5.922 -1.157 7.912 1.00 0.83 H new ATOM 0 HA ILE A 2 4.700 1.368 7.323 1.00 0.67 H new ATOM 0 HB ILE A 2 6.653 -0.052 6.387 1.00 0.74 H new ATOM 0 HG12 ILE A 2 6.352 2.205 5.710 1.00 1.20 H new ATOM 0 HG13 ILE A 2 6.602 1.256 4.257 1.00 1.20 H new ATOM 0 HG21 ILE A 2 6.225 -1.062 4.175 1.00 1.34 H new ATOM 0 HG22 ILE A 2 5.529 -1.964 5.542 1.00 1.34 H new ATOM 0 HG23 ILE A 2 4.480 -0.963 4.510 1.00 1.34 H new ATOM 0 HD11 ILE A 2 4.832 2.925 3.921 1.00 3.30 H new ATOM 0 HD12 ILE A 2 4.163 1.280 3.807 1.00 3.30 H new ATOM 0 HD13 ILE A 2 3.910 2.244 5.281 1.00 3.30 H new ATOM 30 N SER A 3 3.014 -1.353 6.554 1.00 0.66 N ATOM 31 CA SER A 3 1.720 -1.840 6.179 1.00 0.74 C ATOM 32 C SER A 3 0.677 -1.316 7.157 1.00 0.71 C ATOM 33 O SER A 3 -0.342 -0.814 6.718 1.00 0.88 O ATOM 34 CB SER A 3 1.782 -3.362 6.109 1.00 0.92 C ATOM 35 OG SER A 3 2.069 -3.719 4.772 1.00 1.94 O ATOM 0 H SER A 3 3.702 -2.087 6.722 1.00 0.66 H new ATOM 0 HA SER A 3 1.423 -1.480 5.194 1.00 0.74 H new ATOM 0 HB2 SER A 3 2.551 -3.745 6.781 1.00 0.92 H new ATOM 0 HB3 SER A 3 0.835 -3.798 6.427 1.00 0.92 H new ATOM 0 HG SER A 3 1.343 -4.274 4.419 1.00 1.94 H new ATOM 41 N SER A 4 0.938 -1.348 8.461 1.00 0.70 N ATOM 42 CA SER A 4 -0.030 -0.830 9.413 1.00 0.74 C ATOM 43 C SER A 4 -0.329 0.647 9.133 1.00 0.63 C ATOM 44 O SER A 4 -1.500 1.030 9.117 1.00 0.80 O ATOM 45 CB SER A 4 0.439 -1.082 10.844 1.00 0.94 C ATOM 46 OG SER A 4 -0.568 -0.753 11.777 1.00 2.26 O ATOM 0 H SER A 4 1.794 -1.720 8.873 1.00 0.70 H new ATOM 0 HA SER A 4 -0.972 -1.365 9.293 1.00 0.74 H new ATOM 0 HB2 SER A 4 0.717 -2.130 10.959 1.00 0.94 H new ATOM 0 HB3 SER A 4 1.333 -0.491 11.046 1.00 0.94 H new ATOM 0 HG SER A 4 -0.242 -0.925 12.685 1.00 2.26 H new ATOM 52 N ARG A 5 0.697 1.479 8.889 1.00 0.56 N ATOM 53 CA ARG A 5 0.471 2.882 8.540 1.00 0.61 C ATOM 54 C ARG A 5 -0.527 2.986 7.387 1.00 0.67 C ATOM 55 O ARG A 5 -1.496 3.736 7.460 1.00 0.85 O ATOM 56 CB ARG A 5 1.780 3.610 8.175 1.00 0.70 C ATOM 57 CG ARG A 5 2.449 4.263 9.391 1.00 0.99 C ATOM 58 CD ARG A 5 3.409 5.379 8.947 1.00 1.33 C ATOM 59 NE ARG A 5 4.521 4.893 8.113 1.00 0.95 N ATOM 60 CZ ARG A 5 5.616 4.267 8.573 1.00 2.15 C ATOM 61 NH1 ARG A 5 5.724 3.945 9.863 1.00 3.22 N ATOM 62 NH2 ARG A 5 6.603 3.984 7.729 1.00 2.86 N ATOM 0 H ARG A 5 1.678 1.204 8.927 1.00 0.56 H new ATOM 0 HA ARG A 5 0.060 3.373 9.422 1.00 0.61 H new ATOM 0 HB2 ARG A 5 2.472 2.900 7.721 1.00 0.70 H new ATOM 0 HB3 ARG A 5 1.570 4.374 7.426 1.00 0.70 H new ATOM 0 HG2 ARG A 5 1.688 4.673 10.055 1.00 0.99 H new ATOM 0 HG3 ARG A 5 2.996 3.511 9.960 1.00 0.99 H new ATOM 0 HD2 ARG A 5 2.849 6.131 8.391 1.00 1.33 H new ATOM 0 HD3 ARG A 5 3.815 5.872 9.830 1.00 1.33 H new ATOM 0 HE ARG A 5 4.454 5.044 7.106 1.00 0.95 H new ATOM 0 HH11 ARG A 5 4.970 4.174 10.511 1.00 3.22 H new ATOM 0 HH12 ARG A 5 6.560 3.469 10.202 1.00 3.22 H new ATOM 0 HH21 ARG A 5 6.523 4.242 6.745 1.00 2.86 H new ATOM 0 HH22 ARG A 5 7.441 3.509 8.065 1.00 2.86 H new ATOM 76 N VAL A 6 -0.275 2.232 6.323 1.00 0.63 N ATOM 77 CA VAL A 6 -1.133 2.225 5.156 1.00 0.77 C ATOM 78 C VAL A 6 -2.500 1.659 5.519 1.00 0.77 C ATOM 79 O VAL A 6 -3.486 2.390 5.531 1.00 1.03 O ATOM 80 CB VAL A 6 -0.444 1.409 4.046 1.00 0.82 C ATOM 81 CG1 VAL A 6 -1.354 1.131 2.846 1.00 1.04 C ATOM 82 CG2 VAL A 6 0.790 2.173 3.570 1.00 0.88 C ATOM 0 H VAL A 6 0.531 1.611 6.250 1.00 0.63 H new ATOM 0 HA VAL A 6 -1.294 3.239 4.790 1.00 0.77 H new ATOM 0 HB VAL A 6 -0.178 0.442 4.473 1.00 0.82 H new ATOM 0 HG11 VAL A 6 -0.807 0.553 2.101 1.00 1.04 H new ATOM 0 HG12 VAL A 6 -2.227 0.567 3.174 1.00 1.04 H new ATOM 0 HG13 VAL A 6 -1.676 2.075 2.407 1.00 1.04 H new ATOM 0 HG21 VAL A 6 1.288 1.606 2.783 1.00 0.88 H new ATOM 0 HG22 VAL A 6 0.488 3.145 3.181 1.00 0.88 H new ATOM 0 HG23 VAL A 6 1.476 2.313 4.406 1.00 0.88 H new ATOM 92 N LYS A 7 -2.559 0.350 5.759 1.00 0.57 N ATOM 93 CA LYS A 7 -3.762 -0.414 5.979 1.00 0.56 C ATOM 94 C LYS A 7 -4.695 0.340 6.911 1.00 0.56 C ATOM 95 O LYS A 7 -5.815 0.633 6.518 1.00 0.57 O ATOM 96 CB LYS A 7 -3.435 -1.816 6.512 1.00 0.73 C ATOM 97 CG LYS A 7 -2.713 -2.695 5.475 1.00 1.63 C ATOM 98 CD LYS A 7 -2.618 -4.155 5.952 1.00 2.04 C ATOM 99 CE LYS A 7 -3.918 -4.921 5.640 1.00 2.56 C ATOM 100 NZ LYS A 7 -4.036 -6.206 6.360 1.00 2.29 N ATOM 0 H LYS A 7 -1.719 -0.226 5.805 1.00 0.57 H new ATOM 0 HA LYS A 7 -4.273 -0.547 5.025 1.00 0.56 H new ATOM 0 HB2 LYS A 7 -2.812 -1.725 7.402 1.00 0.73 H new ATOM 0 HB3 LYS A 7 -4.358 -2.308 6.818 1.00 0.73 H new ATOM 0 HG2 LYS A 7 -3.246 -2.654 4.525 1.00 1.63 H new ATOM 0 HG3 LYS A 7 -1.712 -2.302 5.296 1.00 1.63 H new ATOM 0 HD2 LYS A 7 -1.776 -4.647 5.465 1.00 2.04 H new ATOM 0 HD3 LYS A 7 -2.425 -4.180 7.025 1.00 2.04 H new ATOM 0 HE2 LYS A 7 -4.771 -4.292 5.895 1.00 2.56 H new ATOM 0 HE3 LYS A 7 -3.970 -5.109 4.568 1.00 2.56 H new ATOM 0 HZ1 LYS A 7 -4.751 -6.800 5.895 1.00 2.29 H new ATOM 0 HZ2 LYS A 7 -3.119 -6.696 6.349 1.00 2.29 H new ATOM 0 HZ3 LYS A 7 -4.321 -6.028 7.344 1.00 2.29 H new ATOM 114 N SER A 8 -4.268 0.699 8.121 1.00 0.64 N ATOM 115 CA SER A 8 -5.232 1.277 9.044 1.00 0.78 C ATOM 116 C SER A 8 -5.832 2.589 8.505 1.00 0.77 C ATOM 117 O SER A 8 -6.967 2.927 8.854 1.00 0.84 O ATOM 118 CB SER A 8 -4.654 1.396 10.464 1.00 1.15 C ATOM 119 OG SER A 8 -3.482 2.194 10.522 1.00 1.30 O ATOM 0 H SER A 8 -3.314 0.606 8.469 1.00 0.64 H new ATOM 0 HA SER A 8 -6.073 0.588 9.123 1.00 0.78 H new ATOM 0 HB2 SER A 8 -5.410 1.823 11.123 1.00 1.15 H new ATOM 0 HB3 SER A 8 -4.427 0.399 10.842 1.00 1.15 H new ATOM 0 HG SER A 8 -2.758 1.747 10.036 1.00 1.30 H new ATOM 125 N LYS A 9 -5.118 3.311 7.635 1.00 0.77 N ATOM 126 CA LYS A 9 -5.661 4.478 6.962 1.00 0.85 C ATOM 127 C LYS A 9 -6.664 3.995 5.907 1.00 0.69 C ATOM 128 O LYS A 9 -7.816 4.415 5.870 1.00 0.68 O ATOM 129 CB LYS A 9 -4.494 5.298 6.366 1.00 1.00 C ATOM 130 CG LYS A 9 -4.874 6.778 6.219 1.00 1.12 C ATOM 131 CD LYS A 9 -3.664 7.711 6.369 1.00 1.47 C ATOM 132 CE LYS A 9 -3.005 7.717 7.758 1.00 2.84 C ATOM 133 NZ LYS A 9 -3.957 7.585 8.880 1.00 4.11 N ATOM 0 H LYS A 9 -4.153 3.098 7.384 1.00 0.77 H new ATOM 0 HA LYS A 9 -6.194 5.138 7.647 1.00 0.85 H new ATOM 0 HB2 LYS A 9 -3.617 5.207 7.007 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -4.220 4.892 5.392 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -5.333 6.937 5.243 1.00 1.12 H new ATOM 0 HG3 LYS A 9 -5.622 7.034 6.969 1.00 1.12 H new ATOM 0 HD2 LYS A 9 -2.914 7.427 5.631 1.00 1.47 H new ATOM 0 HD3 LYS A 9 -3.978 8.727 6.130 1.00 1.47 H new ATOM 0 HE2 LYS A 9 -2.284 6.901 7.810 1.00 2.84 H new ATOM 0 HE3 LYS A 9 -2.445 8.644 7.878 1.00 2.84 H new ATOM 0 HZ1 LYS A 9 -3.447 7.682 9.781 1.00 4.11 H new ATOM 0 HZ2 LYS A 9 -4.681 8.328 8.810 1.00 4.11 H new ATOM 0 HZ3 LYS A 9 -4.414 6.651 8.840 1.00 4.11 H new ATOM 147 N MET A 10 -6.210 3.069 5.070 1.00 0.62 N ATOM 148 CA MET A 10 -6.920 2.445 3.963 1.00 0.55 C ATOM 149 C MET A 10 -8.297 1.923 4.393 1.00 0.47 C ATOM 150 O MET A 10 -9.283 2.081 3.675 1.00 0.62 O ATOM 151 CB MET A 10 -6.022 1.308 3.463 1.00 0.77 C ATOM 152 CG MET A 10 -6.180 1.023 1.975 1.00 1.64 C ATOM 153 SD MET A 10 -6.808 -0.617 1.580 1.00 1.90 S ATOM 154 CE MET A 10 -5.520 -1.599 2.368 1.00 0.89 C ATOM 0 H MET A 10 -5.260 2.708 5.156 1.00 0.62 H new ATOM 0 HA MET A 10 -7.115 3.169 3.172 1.00 0.55 H new ATOM 0 HB2 MET A 10 -4.982 1.559 3.669 1.00 0.77 H new ATOM 0 HB3 MET A 10 -6.248 0.402 4.025 1.00 0.77 H new ATOM 0 HG2 MET A 10 -6.852 1.766 1.547 1.00 1.64 H new ATOM 0 HG3 MET A 10 -5.212 1.152 1.490 1.00 1.64 H new ATOM 0 HE1 MET A 10 -5.227 -2.414 1.706 1.00 0.89 H new ATOM 0 HE2 MET A 10 -4.655 -0.968 2.572 1.00 0.89 H new ATOM 0 HE3 MET A 10 -5.897 -2.010 3.304 1.00 0.89 H new ATOM 164 N ILE A 11 -8.360 1.316 5.577 1.00 0.52 N ATOM 165 CA ILE A 11 -9.591 0.861 6.196 1.00 0.73 C ATOM 166 C ILE A 11 -10.563 2.037 6.289 1.00 0.82 C ATOM 167 O ILE A 11 -11.680 1.966 5.787 1.00 0.95 O ATOM 168 CB ILE A 11 -9.276 0.219 7.569 1.00 0.86 C ATOM 169 CG1 ILE A 11 -8.986 -1.286 7.431 1.00 0.91 C ATOM 170 CG2 ILE A 11 -10.440 0.379 8.555 1.00 1.09 C ATOM 171 CD1 ILE A 11 -7.603 -1.624 6.870 1.00 0.79 C ATOM 0 H ILE A 11 -7.532 1.125 6.142 1.00 0.52 H new ATOM 0 HA ILE A 11 -10.071 0.089 5.594 1.00 0.73 H new ATOM 0 HB ILE A 11 -8.397 0.740 7.948 1.00 0.86 H new ATOM 0 HG12 ILE A 11 -9.089 -1.753 8.410 1.00 0.91 H new ATOM 0 HG13 ILE A 11 -9.743 -1.730 6.785 1.00 0.91 H new ATOM 0 HG21 ILE A 11 -10.178 -0.085 9.506 1.00 1.09 H new ATOM 0 HG22 ILE A 11 -10.641 1.439 8.712 1.00 1.09 H new ATOM 0 HG23 ILE A 11 -11.330 -0.103 8.149 1.00 1.09 H new ATOM 0 HD11 ILE A 11 -7.490 -2.706 6.809 1.00 0.79 H new ATOM 0 HD12 ILE A 11 -7.498 -1.192 5.875 1.00 0.79 H new ATOM 0 HD13 ILE A 11 -6.834 -1.215 7.526 1.00 0.79 H new ATOM 183 N GLN A 12 -10.144 3.131 6.917 1.00 0.82 N ATOM 184 CA GLN A 12 -10.972 4.321 7.059 1.00 0.91 C ATOM 185 C GLN A 12 -11.325 4.947 5.706 1.00 0.83 C ATOM 186 O GLN A 12 -12.429 5.466 5.538 1.00 0.98 O ATOM 187 CB GLN A 12 -10.289 5.310 8.011 1.00 1.01 C ATOM 188 CG GLN A 12 -10.387 4.782 9.444 1.00 2.09 C ATOM 189 CD GLN A 12 -9.978 5.841 10.450 1.00 2.41 C ATOM 190 OE1 GLN A 12 -8.789 6.116 10.613 1.00 3.26 O ATOM 191 NE2 GLN A 12 -10.945 6.430 11.138 1.00 2.95 N ATOM 0 H GLN A 12 -9.220 3.216 7.342 1.00 0.82 H new ATOM 0 HA GLN A 12 -11.927 4.032 7.498 1.00 0.91 H new ATOM 0 HB2 GLN A 12 -9.244 5.440 7.730 1.00 1.01 H new ATOM 0 HB3 GLN A 12 -10.763 6.289 7.939 1.00 1.01 H new ATOM 0 HG2 GLN A 12 -11.409 4.460 9.646 1.00 2.09 H new ATOM 0 HG3 GLN A 12 -9.749 3.905 9.555 1.00 2.09 H new ATOM 0 HE21 GLN A 12 -11.918 6.173 10.972 1.00 2.95 H new ATOM 0 HE22 GLN A 12 -10.716 7.140 11.833 1.00 2.95 H new ATOM 200 N LEU A 13 -10.417 4.852 4.741 1.00 0.69 N ATOM 201 CA LEU A 13 -10.657 5.206 3.350 1.00 0.77 C ATOM 202 C LEU A 13 -11.721 4.294 2.732 1.00 0.89 C ATOM 203 O LEU A 13 -12.405 4.690 1.793 1.00 1.08 O ATOM 204 CB LEU A 13 -9.331 5.063 2.585 1.00 0.72 C ATOM 205 CG LEU A 13 -8.566 6.379 2.381 1.00 0.90 C ATOM 206 CD1 LEU A 13 -9.296 7.304 1.406 1.00 2.31 C ATOM 207 CD2 LEU A 13 -8.259 7.100 3.698 1.00 2.19 C ATOM 0 H LEU A 13 -9.469 4.517 4.911 1.00 0.69 H new ATOM 0 HA LEU A 13 -11.023 6.231 3.290 1.00 0.77 H new ATOM 0 HB2 LEU A 13 -8.690 4.365 3.123 1.00 0.72 H new ATOM 0 HB3 LEU A 13 -9.535 4.622 1.610 1.00 0.72 H new ATOM 0 HG LEU A 13 -7.606 6.108 1.942 1.00 0.90 H new ATOM 0 HD11 LEU A 13 -8.728 8.226 1.284 1.00 2.31 H new ATOM 0 HD12 LEU A 13 -9.395 6.809 0.440 1.00 2.31 H new ATOM 0 HD13 LEU A 13 -10.286 7.537 1.798 1.00 2.31 H new ATOM 0 HD21 LEU A 13 -7.717 8.023 3.490 1.00 2.19 H new ATOM 0 HD22 LEU A 13 -9.192 7.334 4.211 1.00 2.19 H new ATOM 0 HD23 LEU A 13 -7.649 6.456 4.332 1.00 2.19 H new ATOM 219 N GLY A 14 -11.885 3.086 3.263 1.00 0.83 N ATOM 220 CA GLY A 14 -12.911 2.139 2.861 1.00 0.91 C ATOM 221 C GLY A 14 -12.361 1.086 1.910 1.00 0.66 C ATOM 222 O GLY A 14 -13.124 0.261 1.407 1.00 0.74 O ATOM 0 H GLY A 14 -11.286 2.731 4.009 1.00 0.83 H new ATOM 0 HA2 GLY A 14 -13.323 1.652 3.745 1.00 0.91 H new ATOM 0 HA3 GLY A 14 -13.730 2.672 2.379 1.00 0.91 H new ATOM 226 N LEU A 15 -11.061 1.105 1.619 1.00 0.60 N ATOM 227 CA LEU A 15 -10.513 0.187 0.630 1.00 0.57 C ATOM 228 C LEU A 15 -10.189 -1.160 1.282 1.00 0.54 C ATOM 229 O LEU A 15 -10.123 -1.266 2.507 1.00 0.57 O ATOM 230 CB LEU A 15 -9.287 0.832 -0.021 1.00 0.57 C ATOM 231 CG LEU A 15 -9.600 1.861 -1.117 1.00 0.76 C ATOM 232 CD1 LEU A 15 -9.911 1.124 -2.410 1.00 2.07 C ATOM 233 CD2 LEU A 15 -10.748 2.827 -0.802 1.00 1.76 C ATOM 0 H LEU A 15 -10.381 1.734 2.046 1.00 0.60 H new ATOM 0 HA LEU A 15 -11.246 -0.011 -0.152 1.00 0.57 H new ATOM 0 HB2 LEU A 15 -8.696 1.318 0.755 1.00 0.57 H new ATOM 0 HB3 LEU A 15 -8.666 0.045 -0.449 1.00 0.57 H new ATOM 0 HG LEU A 15 -8.710 2.484 -1.199 1.00 0.76 H new ATOM 0 HD11 LEU A 15 -10.135 1.846 -3.195 1.00 2.07 H new ATOM 0 HD12 LEU A 15 -9.049 0.524 -2.703 1.00 2.07 H new ATOM 0 HD13 LEU A 15 -10.772 0.473 -2.260 1.00 2.07 H new ATOM 0 HD21 LEU A 15 -10.888 3.511 -1.639 1.00 1.76 H new ATOM 0 HD22 LEU A 15 -11.665 2.261 -0.639 1.00 1.76 H new ATOM 0 HD23 LEU A 15 -10.508 3.396 0.096 1.00 1.76 H new ATOM 245 N ASN A 16 -9.980 -2.187 0.456 1.00 0.57 N ATOM 246 CA ASN A 16 -9.551 -3.524 0.879 1.00 0.59 C ATOM 247 C ASN A 16 -8.268 -3.880 0.156 1.00 0.49 C ATOM 248 O ASN A 16 -7.834 -3.143 -0.720 1.00 0.53 O ATOM 249 CB ASN A 16 -10.598 -4.588 0.536 1.00 0.81 C ATOM 250 CG ASN A 16 -10.855 -4.643 -0.963 1.00 1.86 C ATOM 251 OD1 ASN A 16 -10.053 -5.189 -1.710 1.00 2.88 O ATOM 252 ND2 ASN A 16 -11.924 -4.031 -1.439 1.00 2.60 N ATOM 0 H ASN A 16 -10.108 -2.111 -0.553 1.00 0.57 H new ATOM 0 HA ASN A 16 -9.410 -3.504 1.960 1.00 0.59 H new ATOM 0 HB2 ASN A 16 -10.258 -5.563 0.885 1.00 0.81 H new ATOM 0 HB3 ASN A 16 -11.529 -4.369 1.060 1.00 0.81 H new ATOM 0 HD21 ASN A 16 -12.093 -4.008 -2.445 1.00 2.60 H new ATOM 0 HD22 ASN A 16 -12.581 -3.582 -0.801 1.00 2.60 H new ATOM 259 N GLN A 17 -7.680 -5.018 0.515 1.00 0.46 N ATOM 260 CA GLN A 17 -6.385 -5.463 -0.006 1.00 0.40 C ATOM 261 C GLN A 17 -6.364 -5.503 -1.541 1.00 0.44 C ATOM 262 O GLN A 17 -5.370 -5.128 -2.166 1.00 0.50 O ATOM 263 CB GLN A 17 -6.002 -6.833 0.569 1.00 0.49 C ATOM 264 CG GLN A 17 -6.078 -6.871 2.099 1.00 0.91 C ATOM 265 CD GLN A 17 -5.262 -8.029 2.664 1.00 0.96 C ATOM 266 OE1 GLN A 17 -5.792 -9.089 2.987 1.00 2.04 O ATOM 267 NE2 GLN A 17 -3.954 -7.855 2.793 1.00 1.04 N ATOM 0 H GLN A 17 -8.093 -5.667 1.185 1.00 0.46 H new ATOM 0 HA GLN A 17 -5.645 -4.730 0.315 1.00 0.40 H new ATOM 0 HB2 GLN A 17 -6.664 -7.594 0.157 1.00 0.49 H new ATOM 0 HB3 GLN A 17 -4.990 -7.086 0.253 1.00 0.49 H new ATOM 0 HG2 GLN A 17 -5.710 -5.930 2.507 1.00 0.91 H new ATOM 0 HG3 GLN A 17 -7.118 -6.969 2.412 1.00 0.91 H new ATOM 0 HE21 GLN A 17 -3.528 -6.969 2.521 1.00 1.04 H new ATOM 0 HE22 GLN A 17 -3.374 -8.607 3.165 1.00 1.04 H new ATOM 276 N ALA A 18 -7.449 -5.972 -2.153 1.00 0.51 N ATOM 277 CA ALA A 18 -7.545 -6.088 -3.594 1.00 0.62 C ATOM 278 C ALA A 18 -7.611 -4.714 -4.242 1.00 0.57 C ATOM 279 O ALA A 18 -6.743 -4.371 -5.044 1.00 0.58 O ATOM 280 CB ALA A 18 -8.702 -7.005 -3.976 1.00 0.88 C ATOM 0 H ALA A 18 -8.285 -6.281 -1.657 1.00 0.51 H new ATOM 0 HA ALA A 18 -6.642 -6.557 -3.984 1.00 0.62 H new ATOM 0 HB1 ALA A 18 -8.762 -7.082 -5.062 1.00 0.88 H new ATOM 0 HB2 ALA A 18 -8.538 -7.995 -3.550 1.00 0.88 H new ATOM 0 HB3 ALA A 18 -9.635 -6.594 -3.590 1.00 0.88 H new ATOM 286 N GLU A 19 -8.603 -3.908 -3.872 1.00 0.65 N ATOM 287 CA GLU A 19 -8.747 -2.570 -4.420 1.00 0.69 C ATOM 288 C GLU A 19 -7.485 -1.729 -4.178 1.00 0.52 C ATOM 289 O GLU A 19 -7.064 -0.970 -5.046 1.00 0.53 O ATOM 290 CB GLU A 19 -10.031 -1.927 -3.889 1.00 0.93 C ATOM 291 CG GLU A 19 -11.255 -2.562 -4.570 1.00 1.54 C ATOM 292 CD GLU A 19 -12.527 -1.776 -4.339 1.00 1.69 C ATOM 293 OE1 GLU A 19 -12.472 -0.527 -4.367 1.00 2.40 O ATOM 294 OE2 GLU A 19 -13.590 -2.422 -4.227 1.00 2.33 O ATOM 0 H GLU A 19 -9.319 -4.163 -3.192 1.00 0.65 H new ATOM 0 HA GLU A 19 -8.848 -2.627 -5.504 1.00 0.69 H new ATOM 0 HB2 GLU A 19 -10.095 -2.060 -2.809 1.00 0.93 H new ATOM 0 HB3 GLU A 19 -10.015 -0.854 -4.077 1.00 0.93 H new ATOM 0 HG2 GLU A 19 -11.070 -2.639 -5.641 1.00 1.54 H new ATOM 0 HG3 GLU A 19 -11.387 -3.577 -4.196 1.00 1.54 H new ATOM 301 N LEU A 20 -6.857 -1.877 -3.013 1.00 0.46 N ATOM 302 CA LEU A 20 -5.526 -1.357 -2.741 1.00 0.42 C ATOM 303 C LEU A 20 -4.568 -1.704 -3.887 1.00 0.38 C ATOM 304 O LEU A 20 -4.084 -0.823 -4.595 1.00 0.48 O ATOM 305 CB LEU A 20 -5.045 -1.877 -1.407 1.00 0.50 C ATOM 306 CG LEU A 20 -3.975 -1.013 -0.753 1.00 0.74 C ATOM 307 CD1 LEU A 20 -2.574 -1.612 -0.778 1.00 2.20 C ATOM 308 CD2 LEU A 20 -4.002 0.506 -0.879 1.00 3.17 C ATOM 0 H LEU A 20 -7.269 -2.370 -2.221 1.00 0.46 H new ATOM 0 HA LEU A 20 -5.559 -0.269 -2.681 1.00 0.42 H new ATOM 0 HB2 LEU A 20 -5.897 -1.956 -0.731 1.00 0.50 H new ATOM 0 HB3 LEU A 20 -4.651 -2.884 -1.542 1.00 0.50 H new ATOM 0 HG LEU A 20 -4.358 -1.082 0.265 1.00 0.74 H new ATOM 0 HD11 LEU A 20 -1.878 -0.929 -0.291 1.00 2.20 H new ATOM 0 HD12 LEU A 20 -2.576 -2.566 -0.250 1.00 2.20 H new ATOM 0 HD13 LEU A 20 -2.264 -1.770 -1.811 1.00 2.20 H new ATOM 0 HD21 LEU A 20 -3.154 0.931 -0.342 1.00 3.17 H new ATOM 0 HD22 LEU A 20 -3.942 0.785 -1.931 1.00 3.17 H new ATOM 0 HD23 LEU A 20 -4.929 0.890 -0.454 1.00 3.17 H new ATOM 320 N ALA A 21 -4.303 -2.998 -4.071 1.00 0.34 N ATOM 321 CA ALA A 21 -3.357 -3.491 -5.063 1.00 0.43 C ATOM 322 C ALA A 21 -3.691 -2.992 -6.472 1.00 0.51 C ATOM 323 O ALA A 21 -2.801 -2.559 -7.203 1.00 0.54 O ATOM 324 CB ALA A 21 -3.326 -5.017 -5.019 1.00 0.57 C ATOM 0 H ALA A 21 -4.746 -3.739 -3.527 1.00 0.34 H new ATOM 0 HA ALA A 21 -2.369 -3.100 -4.818 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -2.619 -5.388 -5.761 1.00 0.57 H new ATOM 0 HB2 ALA A 21 -3.018 -5.346 -4.027 1.00 0.57 H new ATOM 0 HB3 ALA A 21 -4.320 -5.408 -5.238 1.00 0.57 H new ATOM 330 N GLN A 22 -4.967 -3.058 -6.842 1.00 0.61 N ATOM 331 CA GLN A 22 -5.511 -2.572 -8.099 1.00 0.67 C ATOM 332 C GLN A 22 -5.100 -1.113 -8.321 1.00 0.62 C ATOM 333 O GLN A 22 -4.440 -0.782 -9.306 1.00 0.73 O ATOM 334 CB GLN A 22 -7.036 -2.741 -8.020 1.00 0.72 C ATOM 335 CG GLN A 22 -7.858 -2.045 -9.111 1.00 1.13 C ATOM 336 CD GLN A 22 -9.318 -1.964 -8.688 1.00 1.74 C ATOM 337 OE1 GLN A 22 -9.670 -1.169 -7.822 1.00 2.93 O ATOM 338 NE2 GLN A 22 -10.180 -2.792 -9.261 1.00 2.59 N ATOM 0 H GLN A 22 -5.681 -3.472 -6.242 1.00 0.61 H new ATOM 0 HA GLN A 22 -5.125 -3.133 -8.950 1.00 0.67 H new ATOM 0 HB2 GLN A 22 -7.263 -3.807 -8.049 1.00 0.72 H new ATOM 0 HB3 GLN A 22 -7.371 -2.370 -7.051 1.00 0.72 H new ATOM 0 HG2 GLN A 22 -7.466 -1.044 -9.290 1.00 1.13 H new ATOM 0 HG3 GLN A 22 -7.772 -2.594 -10.049 1.00 1.13 H new ATOM 0 HE21 GLN A 22 -9.862 -3.443 -9.979 1.00 2.59 H new ATOM 0 HE22 GLN A 22 -11.162 -2.778 -8.984 1.00 2.59 H new ATOM 347 N LYS A 23 -5.529 -0.229 -7.420 1.00 0.57 N ATOM 348 CA LYS A 23 -5.376 1.210 -7.587 1.00 0.63 C ATOM 349 C LYS A 23 -3.894 1.579 -7.586 1.00 0.49 C ATOM 350 O LYS A 23 -3.446 2.392 -8.393 1.00 0.59 O ATOM 351 CB LYS A 23 -6.156 1.939 -6.486 1.00 0.88 C ATOM 352 CG LYS A 23 -7.664 1.655 -6.610 1.00 1.95 C ATOM 353 CD LYS A 23 -8.390 1.913 -5.285 1.00 2.15 C ATOM 354 CE LYS A 23 -8.710 3.394 -5.034 1.00 1.76 C ATOM 355 NZ LYS A 23 -9.973 3.805 -5.676 1.00 3.05 N ATOM 0 H LYS A 23 -5.994 -0.495 -6.552 1.00 0.57 H new ATOM 0 HA LYS A 23 -5.787 1.522 -8.547 1.00 0.63 H new ATOM 0 HB2 LYS A 23 -5.800 1.618 -5.507 1.00 0.88 H new ATOM 0 HB3 LYS A 23 -5.976 3.012 -6.555 1.00 0.88 H new ATOM 0 HG2 LYS A 23 -8.092 2.285 -7.390 1.00 1.95 H new ATOM 0 HG3 LYS A 23 -7.817 0.620 -6.916 1.00 1.95 H new ATOM 0 HD2 LYS A 23 -9.319 1.343 -5.273 1.00 2.15 H new ATOM 0 HD3 LYS A 23 -7.776 1.539 -4.466 1.00 2.15 H new ATOM 0 HE2 LYS A 23 -8.774 3.574 -3.961 1.00 1.76 H new ATOM 0 HE3 LYS A 23 -7.894 4.010 -5.412 1.00 1.76 H new ATOM 0 HZ1 LYS A 23 -10.150 4.811 -5.481 1.00 3.05 H new ATOM 0 HZ2 LYS A 23 -9.904 3.658 -6.703 1.00 3.05 H new ATOM 0 HZ3 LYS A 23 -10.756 3.236 -5.297 1.00 3.05 H new ATOM 369 N VAL A 24 -3.125 0.955 -6.695 1.00 0.39 N ATOM 370 CA VAL A 24 -1.675 1.057 -6.701 1.00 0.37 C ATOM 371 C VAL A 24 -1.141 0.667 -8.082 1.00 0.43 C ATOM 372 O VAL A 24 -0.309 1.351 -8.664 1.00 0.56 O ATOM 373 CB VAL A 24 -1.100 0.131 -5.628 1.00 0.38 C ATOM 374 CG1 VAL A 24 0.425 0.074 -5.692 1.00 0.40 C ATOM 375 CG2 VAL A 24 -1.506 0.505 -4.201 1.00 0.47 C ATOM 0 H VAL A 24 -3.495 0.365 -5.950 1.00 0.39 H new ATOM 0 HA VAL A 24 -1.374 2.082 -6.485 1.00 0.37 H new ATOM 0 HB VAL A 24 -1.529 -0.845 -5.855 1.00 0.38 H new ATOM 0 HG11 VAL A 24 0.797 -0.594 -4.915 1.00 0.40 H new ATOM 0 HG12 VAL A 24 0.735 -0.298 -6.669 1.00 0.40 H new ATOM 0 HG13 VAL A 24 0.833 1.073 -5.538 1.00 0.40 H new ATOM 0 HG21 VAL A 24 -1.058 -0.199 -3.499 1.00 0.47 H new ATOM 0 HG22 VAL A 24 -1.158 1.513 -3.976 1.00 0.47 H new ATOM 0 HG23 VAL A 24 -2.592 0.467 -4.110 1.00 0.47 H new ATOM 385 N GLY A 25 -1.581 -0.481 -8.580 1.00 0.49 N ATOM 386 CA GLY A 25 -0.976 -1.116 -9.729 1.00 0.74 C ATOM 387 C GLY A 25 0.157 -2.025 -9.276 1.00 0.84 C ATOM 388 O GLY A 25 1.265 -1.966 -9.805 1.00 1.35 O ATOM 0 H GLY A 25 -2.372 -0.995 -8.192 1.00 0.49 H new ATOM 0 HA2 GLY A 25 -1.723 -1.694 -10.273 1.00 0.74 H new ATOM 0 HA3 GLY A 25 -0.596 -0.360 -10.416 1.00 0.74 H new ATOM 392 N THR A 26 -0.127 -2.884 -8.300 1.00 0.48 N ATOM 393 CA THR A 26 0.674 -4.064 -8.017 1.00 0.52 C ATOM 394 C THR A 26 -0.251 -5.277 -7.929 1.00 0.53 C ATOM 395 O THR A 26 -1.465 -5.158 -8.094 1.00 0.56 O ATOM 396 CB THR A 26 1.486 -3.840 -6.738 1.00 0.58 C ATOM 397 OG1 THR A 26 2.210 -4.998 -6.378 1.00 0.74 O ATOM 398 CG2 THR A 26 0.594 -3.477 -5.554 1.00 0.52 C ATOM 0 H THR A 26 -0.929 -2.776 -7.679 1.00 0.48 H new ATOM 0 HA THR A 26 1.391 -4.252 -8.816 1.00 0.52 H new ATOM 0 HB THR A 26 2.166 -3.017 -6.959 1.00 0.58 H new ATOM 0 HG1 THR A 26 3.071 -4.738 -5.988 1.00 0.74 H new ATOM 0 HG21 THR A 26 1.210 -3.327 -4.667 1.00 0.52 H new ATOM 0 HG22 THR A 26 0.049 -2.560 -5.777 1.00 0.52 H new ATOM 0 HG23 THR A 26 -0.115 -4.285 -5.371 1.00 0.52 H new ATOM 406 N THR A 27 0.318 -6.442 -7.649 1.00 0.59 N ATOM 407 CA THR A 27 -0.402 -7.670 -7.411 1.00 0.65 C ATOM 408 C THR A 27 -0.866 -7.683 -5.954 1.00 0.64 C ATOM 409 O THR A 27 -0.148 -7.208 -5.069 1.00 0.64 O ATOM 410 CB THR A 27 0.564 -8.826 -7.694 1.00 0.75 C ATOM 411 OG1 THR A 27 1.836 -8.515 -7.147 1.00 0.78 O ATOM 412 CG2 THR A 27 0.744 -9.026 -9.197 1.00 0.90 C ATOM 0 H THR A 27 1.330 -6.554 -7.581 1.00 0.59 H new ATOM 0 HA THR A 27 -1.279 -7.764 -8.052 1.00 0.65 H new ATOM 0 HB THR A 27 0.151 -9.731 -7.249 1.00 0.75 H new ATOM 0 HG1 THR A 27 2.361 -9.337 -7.051 1.00 0.78 H new ATOM 0 HG21 THR A 27 1.434 -9.851 -9.374 1.00 0.90 H new ATOM 0 HG22 THR A 27 -0.220 -9.254 -9.652 1.00 0.90 H new ATOM 0 HG23 THR A 27 1.147 -8.115 -9.640 1.00 0.90 H new ATOM 420 N GLN A 28 -2.031 -8.273 -5.689 1.00 0.71 N ATOM 421 CA GLN A 28 -2.518 -8.562 -4.352 1.00 0.72 C ATOM 422 C GLN A 28 -1.456 -9.323 -3.573 1.00 0.67 C ATOM 423 O GLN A 28 -1.184 -9.008 -2.415 1.00 0.68 O ATOM 424 CB GLN A 28 -3.814 -9.375 -4.466 1.00 0.81 C ATOM 425 CG GLN A 28 -5.024 -8.548 -4.048 1.00 1.46 C ATOM 426 CD GLN A 28 -5.439 -8.816 -2.609 1.00 1.41 C ATOM 427 OE1 GLN A 28 -6.609 -9.035 -2.336 1.00 2.54 O ATOM 428 NE2 GLN A 28 -4.502 -8.855 -1.675 1.00 2.05 N ATOM 0 H GLN A 28 -2.675 -8.569 -6.422 1.00 0.71 H new ATOM 0 HA GLN A 28 -2.728 -7.637 -3.815 1.00 0.72 H new ATOM 0 HB2 GLN A 28 -3.942 -9.718 -5.493 1.00 0.81 H new ATOM 0 HB3 GLN A 28 -3.744 -10.264 -3.840 1.00 0.81 H new ATOM 0 HG2 GLN A 28 -4.795 -7.489 -4.166 1.00 1.46 H new ATOM 0 HG3 GLN A 28 -5.860 -8.770 -4.712 1.00 1.46 H new ATOM 0 HE21 GLN A 28 -3.529 -8.670 -1.920 1.00 2.05 H new ATOM 0 HE22 GLN A 28 -4.752 -9.071 -0.710 1.00 2.05 H new ATOM 437 N GLN A 29 -0.833 -10.294 -4.237 1.00 0.67 N ATOM 438 CA GLN A 29 0.270 -11.044 -3.672 1.00 0.69 C ATOM 439 C GLN A 29 1.335 -10.102 -3.103 1.00 0.64 C ATOM 440 O GLN A 29 1.866 -10.384 -2.032 1.00 0.66 O ATOM 441 CB GLN A 29 0.770 -12.097 -4.675 1.00 0.87 C ATOM 442 CG GLN A 29 2.288 -12.301 -4.762 1.00 2.07 C ATOM 443 CD GLN A 29 2.957 -11.240 -5.618 1.00 3.56 C ATOM 444 OE1 GLN A 29 2.617 -11.090 -6.787 1.00 4.11 O ATOM 445 NE2 GLN A 29 3.888 -10.477 -5.067 1.00 5.19 N ATOM 0 H GLN A 29 -1.085 -10.578 -5.184 1.00 0.67 H new ATOM 0 HA GLN A 29 -0.063 -11.621 -2.809 1.00 0.69 H new ATOM 0 HB2 GLN A 29 0.312 -13.053 -4.421 1.00 0.87 H new ATOM 0 HB3 GLN A 29 0.406 -11.823 -5.665 1.00 0.87 H new ATOM 0 HG2 GLN A 29 2.715 -12.280 -3.759 1.00 2.07 H new ATOM 0 HG3 GLN A 29 2.498 -13.287 -5.177 1.00 2.07 H new ATOM 0 HE21 GLN A 29 4.154 -10.620 -4.093 1.00 5.19 H new ATOM 0 HE22 GLN A 29 4.339 -9.746 -5.617 1.00 5.19 H new ATOM 454 N SER A 30 1.652 -8.981 -3.764 1.00 0.65 N ATOM 455 CA SER A 30 2.671 -8.108 -3.208 1.00 0.68 C ATOM 456 C SER A 30 2.145 -7.409 -1.951 1.00 0.67 C ATOM 457 O SER A 30 2.889 -7.248 -0.993 1.00 0.72 O ATOM 458 CB SER A 30 3.213 -7.115 -4.236 1.00 0.79 C ATOM 459 OG SER A 30 4.550 -6.790 -3.905 1.00 1.45 O ATOM 0 H SER A 30 1.235 -8.674 -4.643 1.00 0.65 H new ATOM 0 HA SER A 30 3.519 -8.729 -2.920 1.00 0.68 H new ATOM 0 HB2 SER A 30 3.167 -7.546 -5.236 1.00 0.79 H new ATOM 0 HB3 SER A 30 2.599 -6.214 -4.249 1.00 0.79 H new ATOM 0 HG SER A 30 4.613 -5.834 -3.700 1.00 1.45 H new ATOM 465 N ILE A 31 0.875 -7.004 -1.916 1.00 0.68 N ATOM 466 CA ILE A 31 0.290 -6.402 -0.716 1.00 0.70 C ATOM 467 C ILE A 31 0.411 -7.389 0.450 1.00 0.72 C ATOM 468 O ILE A 31 0.837 -7.012 1.544 1.00 0.77 O ATOM 469 CB ILE A 31 -1.156 -5.933 -1.001 1.00 0.70 C ATOM 470 CG1 ILE A 31 -1.149 -4.523 -1.611 1.00 1.07 C ATOM 471 CG2 ILE A 31 -2.074 -5.883 0.232 1.00 0.72 C ATOM 472 CD1 ILE A 31 -0.276 -4.380 -2.836 1.00 0.77 C ATOM 0 H ILE A 31 0.232 -7.082 -2.704 1.00 0.68 H new ATOM 0 HA ILE A 31 0.835 -5.504 -0.426 1.00 0.70 H new ATOM 0 HB ILE A 31 -1.553 -6.684 -1.684 1.00 0.70 H new ATOM 0 HG12 ILE A 31 -2.171 -4.248 -1.873 1.00 1.07 H new ATOM 0 HG13 ILE A 31 -0.812 -3.814 -0.854 1.00 1.07 H new ATOM 0 HG21 ILE A 31 -3.066 -5.543 -0.066 1.00 0.72 H new ATOM 0 HG22 ILE A 31 -2.148 -6.878 0.671 1.00 0.72 H new ATOM 0 HG23 ILE A 31 -1.660 -5.192 0.966 1.00 0.72 H new ATOM 0 HD11 ILE A 31 -0.329 -3.355 -3.203 1.00 0.77 H new ATOM 0 HD12 ILE A 31 0.755 -4.621 -2.578 1.00 0.77 H new ATOM 0 HD13 ILE A 31 -0.624 -5.061 -3.612 1.00 0.77 H new ATOM 484 N GLU A 32 0.059 -8.648 0.205 1.00 0.69 N ATOM 485 CA GLU A 32 0.090 -9.705 1.203 1.00 0.67 C ATOM 486 C GLU A 32 1.534 -9.950 1.688 1.00 0.64 C ATOM 487 O GLU A 32 1.835 -9.966 2.885 1.00 0.76 O ATOM 488 CB GLU A 32 -0.581 -10.937 0.571 1.00 0.78 C ATOM 489 CG GLU A 32 -0.948 -11.999 1.602 1.00 1.08 C ATOM 490 CD GLU A 32 -2.144 -12.807 1.135 1.00 2.63 C ATOM 491 OE1 GLU A 32 -1.965 -13.670 0.253 1.00 3.01 O ATOM 492 OE2 GLU A 32 -3.248 -12.588 1.678 1.00 4.01 O ATOM 0 H GLU A 32 -0.261 -8.965 -0.710 1.00 0.69 H new ATOM 0 HA GLU A 32 -0.461 -9.437 2.104 1.00 0.67 H new ATOM 0 HB2 GLU A 32 -1.481 -10.624 0.041 1.00 0.78 H new ATOM 0 HB3 GLU A 32 0.090 -11.372 -0.170 1.00 0.78 H new ATOM 0 HG2 GLU A 32 -0.098 -12.661 1.768 1.00 1.08 H new ATOM 0 HG3 GLU A 32 -1.174 -11.524 2.557 1.00 1.08 H new ATOM 499 N GLN A 33 2.450 -10.109 0.738 1.00 0.63 N ATOM 500 CA GLN A 33 3.877 -10.268 0.978 1.00 0.69 C ATOM 501 C GLN A 33 4.421 -9.095 1.809 1.00 0.77 C ATOM 502 O GLN A 33 5.200 -9.279 2.744 1.00 0.88 O ATOM 503 CB GLN A 33 4.547 -10.359 -0.398 1.00 0.72 C ATOM 504 CG GLN A 33 6.069 -10.490 -0.372 1.00 1.08 C ATOM 505 CD GLN A 33 6.615 -10.363 -1.784 1.00 2.06 C ATOM 506 OE1 GLN A 33 7.120 -9.309 -2.159 1.00 3.04 O ATOM 507 NE2 GLN A 33 6.474 -11.398 -2.595 1.00 2.99 N ATOM 0 H GLN A 33 2.209 -10.131 -0.253 1.00 0.63 H new ATOM 0 HA GLN A 33 4.087 -11.168 1.556 1.00 0.69 H new ATOM 0 HB2 GLN A 33 4.133 -11.216 -0.930 1.00 0.72 H new ATOM 0 HB3 GLN A 33 4.284 -9.470 -0.972 1.00 0.72 H new ATOM 0 HG2 GLN A 33 6.500 -9.718 0.266 1.00 1.08 H new ATOM 0 HG3 GLN A 33 6.354 -11.452 0.054 1.00 1.08 H new ATOM 0 HE21 GLN A 33 6.050 -12.260 -2.253 1.00 2.99 H new ATOM 0 HE22 GLN A 33 6.789 -11.334 -3.563 1.00 2.99 H new ATOM 516 N LEU A 34 4.041 -7.874 1.445 1.00 0.79 N ATOM 517 CA LEU A 34 4.531 -6.653 2.061 1.00 0.94 C ATOM 518 C LEU A 34 3.983 -6.529 3.479 1.00 0.88 C ATOM 519 O LEU A 34 4.723 -6.140 4.379 1.00 0.97 O ATOM 520 CB LEU A 34 4.196 -5.451 1.171 1.00 1.13 C ATOM 521 CG LEU A 34 5.019 -4.199 1.512 1.00 1.42 C ATOM 522 CD1 LEU A 34 5.260 -3.394 0.234 1.00 2.40 C ATOM 523 CD2 LEU A 34 4.315 -3.297 2.528 1.00 2.09 C ATOM 0 H LEU A 34 3.369 -7.706 0.697 1.00 0.79 H new ATOM 0 HA LEU A 34 5.617 -6.683 2.150 1.00 0.94 H new ATOM 0 HB2 LEU A 34 4.369 -5.719 0.129 1.00 1.13 H new ATOM 0 HB3 LEU A 34 3.136 -5.219 1.269 1.00 1.13 H new ATOM 0 HG LEU A 34 5.957 -4.536 1.953 1.00 1.42 H new ATOM 0 HD11 LEU A 34 5.844 -2.504 0.469 1.00 2.40 H new ATOM 0 HD12 LEU A 34 5.805 -4.006 -0.484 1.00 2.40 H new ATOM 0 HD13 LEU A 34 4.303 -3.097 -0.195 1.00 2.40 H new ATOM 0 HD21 LEU A 34 4.938 -2.427 2.735 1.00 2.09 H new ATOM 0 HD22 LEU A 34 3.358 -2.970 2.122 1.00 2.09 H new ATOM 0 HD23 LEU A 34 4.147 -3.851 3.452 1.00 2.09 H new ATOM 535 N GLU A 35 2.722 -6.919 3.699 1.00 0.88 N ATOM 536 CA GLU A 35 2.167 -7.045 5.041 1.00 1.09 C ATOM 537 C GLU A 35 3.106 -7.896 5.897 1.00 1.16 C ATOM 538 O GLU A 35 3.506 -7.496 6.988 1.00 1.52 O ATOM 539 CB GLU A 35 0.766 -7.660 4.985 1.00 1.30 C ATOM 540 CG GLU A 35 0.027 -7.404 6.304 1.00 2.10 C ATOM 541 CD GLU A 35 -1.078 -8.405 6.520 1.00 2.41 C ATOM 542 OE1 GLU A 35 -0.823 -9.614 6.321 1.00 3.31 O ATOM 543 OE2 GLU A 35 -2.196 -7.984 6.865 1.00 3.09 O ATOM 0 H GLU A 35 2.066 -7.153 2.954 1.00 0.88 H new ATOM 0 HA GLU A 35 2.077 -6.057 5.492 1.00 1.09 H new ATOM 0 HB2 GLU A 35 0.205 -7.231 4.155 1.00 1.30 H new ATOM 0 HB3 GLU A 35 0.838 -8.732 4.801 1.00 1.30 H new ATOM 0 HG2 GLU A 35 0.732 -7.454 7.133 1.00 2.10 H new ATOM 0 HG3 GLU A 35 -0.389 -6.396 6.300 1.00 2.10 H new ATOM 550 N ASN A 36 3.521 -9.039 5.352 1.00 1.02 N ATOM 551 CA ASN A 36 4.446 -9.950 6.019 1.00 1.21 C ATOM 552 C ASN A 36 5.866 -9.379 6.127 1.00 1.39 C ATOM 553 O ASN A 36 6.783 -10.096 6.530 1.00 2.17 O ATOM 554 CB ASN A 36 4.446 -11.314 5.315 1.00 1.33 C ATOM 555 CG ASN A 36 3.224 -12.135 5.687 1.00 2.04 C ATOM 556 OD1 ASN A 36 3.270 -12.915 6.637 1.00 2.99 O ATOM 557 ND2 ASN A 36 2.139 -12.027 4.933 1.00 2.74 N ATOM 0 H ASN A 36 3.223 -9.359 4.431 1.00 1.02 H new ATOM 0 HA ASN A 36 4.093 -10.080 7.042 1.00 1.21 H new ATOM 0 HB2 ASN A 36 4.471 -11.167 4.235 1.00 1.33 H new ATOM 0 HB3 ASN A 36 5.349 -11.862 5.583 1.00 1.33 H new ATOM 0 HD21 ASN A 36 1.318 -12.598 5.135 1.00 2.74 H new ATOM 0 HD22 ASN A 36 2.125 -11.373 4.150 1.00 2.74 H new ATOM 564 N GLY A 37 6.089 -8.112 5.776 1.00 1.17 N ATOM 565 CA GLY A 37 7.346 -7.418 5.973 1.00 1.60 C ATOM 566 C GLY A 37 8.485 -8.169 5.301 1.00 1.81 C ATOM 567 O GLY A 37 9.418 -8.630 5.954 1.00 2.53 O ATOM 0 H GLY A 37 5.376 -7.531 5.335 1.00 1.17 H new ATOM 0 HA2 GLY A 37 7.278 -6.409 5.565 1.00 1.60 H new ATOM 0 HA3 GLY A 37 7.549 -7.318 7.039 1.00 1.60 H new ATOM 571 N LYS A 38 8.379 -8.383 3.995 1.00 1.62 N ATOM 572 CA LYS A 38 9.471 -8.903 3.190 1.00 2.08 C ATOM 573 C LYS A 38 10.213 -7.694 2.631 1.00 1.96 C ATOM 574 O LYS A 38 11.383 -7.464 2.927 1.00 2.65 O ATOM 575 CB LYS A 38 8.922 -9.820 2.086 1.00 2.47 C ATOM 576 CG LYS A 38 8.632 -11.278 2.496 1.00 3.01 C ATOM 577 CD LYS A 38 7.678 -11.483 3.688 1.00 3.21 C ATOM 578 CE LYS A 38 8.366 -12.139 4.904 1.00 4.28 C ATOM 579 NZ LYS A 38 9.456 -11.335 5.500 1.00 4.93 N ATOM 0 H LYS A 38 7.528 -8.199 3.464 1.00 1.62 H new ATOM 0 HA LYS A 38 10.157 -9.514 3.776 1.00 2.08 H new ATOM 0 HB2 LYS A 38 8.000 -9.382 1.703 1.00 2.47 H new ATOM 0 HB3 LYS A 38 9.636 -9.831 1.263 1.00 2.47 H new ATOM 0 HG2 LYS A 38 8.216 -11.798 1.633 1.00 3.01 H new ATOM 0 HG3 LYS A 38 9.580 -11.761 2.732 1.00 3.01 H new ATOM 0 HD2 LYS A 38 7.266 -10.519 3.987 1.00 3.21 H new ATOM 0 HD3 LYS A 38 6.840 -12.104 3.373 1.00 3.21 H new ATOM 0 HE2 LYS A 38 7.615 -12.333 5.669 1.00 4.28 H new ATOM 0 HE3 LYS A 38 8.769 -13.105 4.600 1.00 4.28 H new ATOM 0 HZ1 LYS A 38 9.737 -11.752 6.410 1.00 4.93 H new ATOM 0 HZ2 LYS A 38 10.273 -11.326 4.856 1.00 4.93 H new ATOM 0 HZ3 LYS A 38 9.125 -10.361 5.653 1.00 4.93 H new ATOM 593 N THR A 39 9.515 -6.914 1.823 1.00 1.66 N ATOM 594 CA THR A 39 10.057 -5.756 1.143 1.00 1.82 C ATOM 595 C THR A 39 10.168 -4.573 2.107 1.00 1.49 C ATOM 596 O THR A 39 9.230 -4.321 2.867 1.00 1.51 O ATOM 597 CB THR A 39 9.110 -5.453 -0.014 1.00 2.42 C ATOM 598 OG1 THR A 39 8.662 -6.676 -0.561 1.00 3.58 O ATOM 599 CG2 THR A 39 9.775 -4.649 -1.122 1.00 2.46 C ATOM 0 H THR A 39 8.529 -7.076 1.618 1.00 1.66 H new ATOM 0 HA THR A 39 11.064 -5.944 0.771 1.00 1.82 H new ATOM 0 HB THR A 39 8.287 -4.858 0.382 1.00 2.42 H new ATOM 0 HG1 THR A 39 8.050 -6.497 -1.305 1.00 3.58 H new ATOM 0 HG21 THR A 39 9.055 -4.463 -1.919 1.00 2.46 H new ATOM 0 HG22 THR A 39 10.127 -3.698 -0.721 1.00 2.46 H new ATOM 0 HG23 THR A 39 10.620 -5.209 -1.521 1.00 2.46 H new ATOM 607 N LYS A 40 11.268 -3.815 2.060 1.00 1.65 N ATOM 608 CA LYS A 40 11.264 -2.462 2.602 1.00 1.76 C ATOM 609 C LYS A 40 10.617 -1.533 1.575 1.00 1.56 C ATOM 610 O LYS A 40 9.448 -1.193 1.735 1.00 1.81 O ATOM 611 CB LYS A 40 12.650 -2.015 3.086 1.00 2.19 C ATOM 612 CG LYS A 40 12.770 -1.989 4.619 1.00 2.31 C ATOM 613 CD LYS A 40 12.691 -3.370 5.289 1.00 3.41 C ATOM 614 CE LYS A 40 12.557 -3.263 6.821 1.00 3.99 C ATOM 615 NZ LYS A 40 13.633 -2.462 7.446 1.00 4.44 N ATOM 0 H LYS A 40 12.157 -4.113 1.658 1.00 1.65 H new ATOM 0 HA LYS A 40 10.662 -2.426 3.510 1.00 1.76 H new ATOM 0 HB2 LYS A 40 13.405 -2.687 2.679 1.00 2.19 H new ATOM 0 HB3 LYS A 40 12.863 -1.021 2.693 1.00 2.19 H new ATOM 0 HG2 LYS A 40 13.717 -1.522 4.889 1.00 2.31 H new ATOM 0 HG3 LYS A 40 11.978 -1.358 5.022 1.00 2.31 H new ATOM 0 HD2 LYS A 40 11.839 -3.919 4.888 1.00 3.41 H new ATOM 0 HD3 LYS A 40 13.584 -3.944 5.043 1.00 3.41 H new ATOM 0 HE2 LYS A 40 11.593 -2.817 7.065 1.00 3.99 H new ATOM 0 HE3 LYS A 40 12.562 -4.265 7.251 1.00 3.99 H new ATOM 0 HZ1 LYS A 40 13.526 -2.484 8.480 1.00 4.44 H new ATOM 0 HZ2 LYS A 40 14.558 -2.860 7.185 1.00 4.44 H new ATOM 0 HZ3 LYS A 40 13.572 -1.479 7.112 1.00 4.44 H new ATOM 629 N ARG A 41 11.337 -1.111 0.536 1.00 1.34 N ATOM 630 CA ARG A 41 10.812 -0.198 -0.483 1.00 1.16 C ATOM 631 C ARG A 41 10.343 -0.981 -1.717 1.00 1.18 C ATOM 632 O ARG A 41 11.178 -1.591 -2.386 1.00 1.28 O ATOM 633 CB ARG A 41 11.866 0.857 -0.847 1.00 1.31 C ATOM 634 CG ARG A 41 11.268 1.976 -1.722 1.00 1.91 C ATOM 635 CD ARG A 41 11.709 1.863 -3.186 1.00 2.81 C ATOM 636 NE ARG A 41 11.293 3.026 -3.987 1.00 4.02 N ATOM 637 CZ ARG A 41 11.973 4.180 -4.081 1.00 4.37 C ATOM 638 NH1 ARG A 41 13.006 4.437 -3.279 1.00 3.73 N ATOM 639 NH2 ARG A 41 11.614 5.069 -4.997 1.00 5.87 N ATOM 0 H ARG A 41 12.304 -1.393 0.375 1.00 1.34 H new ATOM 0 HA ARG A 41 9.946 0.325 -0.078 1.00 1.16 H new ATOM 0 HB2 ARG A 41 12.280 1.289 0.064 1.00 1.31 H new ATOM 0 HB3 ARG A 41 12.691 0.381 -1.377 1.00 1.31 H new ATOM 0 HG2 ARG A 41 10.180 1.935 -1.668 1.00 1.91 H new ATOM 0 HG3 ARG A 41 11.571 2.946 -1.327 1.00 1.91 H new ATOM 0 HD2 ARG A 41 12.794 1.764 -3.230 1.00 2.81 H new ATOM 0 HD3 ARG A 41 11.288 0.956 -3.621 1.00 2.81 H new ATOM 0 HE ARG A 41 10.421 2.949 -4.511 1.00 4.02 H new ATOM 0 HH11 ARG A 41 13.292 3.752 -2.580 1.00 3.73 H new ATOM 0 HH12 ARG A 41 13.511 5.319 -3.365 1.00 3.73 H new ATOM 0 HH21 ARG A 41 10.830 4.872 -5.619 1.00 5.87 H new ATOM 0 HH22 ARG A 41 12.122 5.950 -5.079 1.00 5.87 H new ATOM 653 N PRO A 42 9.038 -1.023 -2.022 1.00 1.16 N ATOM 654 CA PRO A 42 8.505 -1.818 -3.114 1.00 1.17 C ATOM 655 C PRO A 42 8.573 -1.107 -4.464 1.00 1.19 C ATOM 656 O PRO A 42 8.691 0.117 -4.547 1.00 1.34 O ATOM 657 CB PRO A 42 7.050 -2.071 -2.739 1.00 1.17 C ATOM 658 CG PRO A 42 6.666 -0.788 -2.006 1.00 1.13 C ATOM 659 CD PRO A 42 7.953 -0.430 -1.261 1.00 1.10 C ATOM 0 HA PRO A 42 9.090 -2.730 -3.237 1.00 1.17 H new ATOM 0 HB2 PRO A 42 6.428 -2.237 -3.619 1.00 1.17 H new ATOM 0 HB3 PRO A 42 6.942 -2.949 -2.102 1.00 1.17 H new ATOM 0 HG2 PRO A 42 6.366 -0.001 -2.697 1.00 1.13 H new ATOM 0 HG3 PRO A 42 5.832 -0.946 -1.322 1.00 1.13 H new ATOM 0 HD2 PRO A 42 8.073 0.651 -1.189 1.00 1.10 H new ATOM 0 HD3 PRO A 42 7.934 -0.818 -0.242 1.00 1.10 H new ATOM 667 N ARG A 43 8.390 -1.888 -5.531 1.00 1.21 N ATOM 668 CA ARG A 43 8.325 -1.436 -6.915 1.00 1.38 C ATOM 669 C ARG A 43 6.940 -0.847 -7.223 1.00 1.71 C ATOM 670 O ARG A 43 6.323 -1.193 -8.227 1.00 3.31 O ATOM 671 CB ARG A 43 8.671 -2.643 -7.814 1.00 1.32 C ATOM 672 CG ARG A 43 8.875 -2.346 -9.310 1.00 2.45 C ATOM 673 CD ARG A 43 10.355 -2.253 -9.710 1.00 2.95 C ATOM 674 NE ARG A 43 11.124 -1.317 -8.878 1.00 3.44 N ATOM 675 CZ ARG A 43 10.937 0.007 -8.803 1.00 4.61 C ATOM 676 NH1 ARG A 43 10.005 0.602 -9.542 1.00 5.47 N ATOM 677 NH2 ARG A 43 11.684 0.718 -7.965 1.00 5.87 N ATOM 0 H ARG A 43 8.278 -2.898 -5.445 1.00 1.21 H new ATOM 0 HA ARG A 43 9.040 -0.635 -7.104 1.00 1.38 H new ATOM 0 HB2 ARG A 43 9.581 -3.105 -7.430 1.00 1.32 H new ATOM 0 HB3 ARG A 43 7.874 -3.380 -7.718 1.00 1.32 H new ATOM 0 HG2 ARG A 43 8.394 -3.128 -9.898 1.00 2.45 H new ATOM 0 HG3 ARG A 43 8.378 -1.408 -9.559 1.00 2.45 H new ATOM 0 HD2 ARG A 43 10.806 -3.243 -9.642 1.00 2.95 H new ATOM 0 HD3 ARG A 43 10.424 -1.942 -10.753 1.00 2.95 H new ATOM 0 HE ARG A 43 11.869 -1.712 -8.305 1.00 3.44 H new ATOM 0 HH11 ARG A 43 9.425 0.049 -10.173 1.00 5.47 H new ATOM 0 HH12 ARG A 43 9.870 1.611 -9.478 1.00 5.47 H new ATOM 0 HH21 ARG A 43 12.388 0.254 -7.390 1.00 5.87 H new ATOM 0 HH22 ARG A 43 11.554 1.727 -7.896 1.00 5.87 H new ATOM 691 N PHE A 44 6.452 0.023 -6.341 1.00 0.67 N ATOM 692 CA PHE A 44 5.157 0.695 -6.440 1.00 0.61 C ATOM 693 C PHE A 44 4.960 1.664 -5.269 1.00 0.57 C ATOM 694 O PHE A 44 3.839 2.045 -4.951 1.00 0.55 O ATOM 695 CB PHE A 44 4.008 -0.327 -6.504 1.00 0.55 C ATOM 696 CG PHE A 44 4.052 -1.409 -5.438 1.00 0.46 C ATOM 697 CD1 PHE A 44 3.532 -1.172 -4.152 1.00 1.02 C ATOM 698 CD2 PHE A 44 4.570 -2.678 -5.756 1.00 1.14 C ATOM 699 CE1 PHE A 44 3.501 -2.206 -3.200 1.00 0.98 C ATOM 700 CE2 PHE A 44 4.542 -3.708 -4.805 1.00 1.23 C ATOM 701 CZ PHE A 44 4.001 -3.479 -3.528 1.00 0.58 C ATOM 0 H PHE A 44 6.969 0.290 -5.503 1.00 0.67 H new ATOM 0 HA PHE A 44 5.145 1.271 -7.366 1.00 0.61 H new ATOM 0 HB2 PHE A 44 3.062 0.207 -6.420 1.00 0.55 H new ATOM 0 HB3 PHE A 44 4.019 -0.803 -7.484 1.00 0.55 H new ATOM 0 HD1 PHE A 44 3.156 -0.193 -3.896 1.00 1.02 H new ATOM 0 HD2 PHE A 44 4.990 -2.859 -6.734 1.00 1.14 H new ATOM 0 HE1 PHE A 44 3.093 -2.023 -2.217 1.00 0.98 H new ATOM 0 HE2 PHE A 44 4.938 -4.681 -5.055 1.00 1.23 H new ATOM 0 HZ PHE A 44 3.969 -4.278 -2.802 1.00 0.58 H new ATOM 711 N LEU A 45 6.032 2.071 -4.592 1.00 0.67 N ATOM 712 CA LEU A 45 5.931 2.980 -3.456 1.00 0.73 C ATOM 713 C LEU A 45 5.268 4.317 -3.823 1.00 0.56 C ATOM 714 O LEU A 45 4.264 4.663 -3.199 1.00 0.50 O ATOM 715 CB LEU A 45 7.280 3.028 -2.728 1.00 1.13 C ATOM 716 CG LEU A 45 7.179 3.287 -1.213 1.00 1.36 C ATOM 717 CD1 LEU A 45 6.921 4.761 -0.994 1.00 0.53 C ATOM 718 CD2 LEU A 45 6.110 2.512 -0.424 1.00 2.41 C ATOM 0 H LEU A 45 6.985 1.783 -4.814 1.00 0.67 H new ATOM 0 HA LEU A 45 5.226 2.601 -2.716 1.00 0.73 H new ATOM 0 HB2 LEU A 45 7.799 2.083 -2.888 1.00 1.13 H new ATOM 0 HB3 LEU A 45 7.893 3.809 -3.177 1.00 1.13 H new ATOM 0 HG LEU A 45 8.132 2.927 -0.825 1.00 1.36 H new ATOM 0 HD11 LEU A 45 6.847 4.963 0.075 1.00 0.53 H new ATOM 0 HD12 LEU A 45 7.742 5.341 -1.416 1.00 0.53 H new ATOM 0 HD13 LEU A 45 5.988 5.044 -1.482 1.00 0.53 H new ATOM 0 HD21 LEU A 45 6.156 2.796 0.627 1.00 2.41 H new ATOM 0 HD22 LEU A 45 5.123 2.748 -0.820 1.00 2.41 H new ATOM 0 HD23 LEU A 45 6.292 1.442 -0.519 1.00 2.41 H new ATOM 730 N PRO A 46 5.747 5.071 -4.823 1.00 0.58 N ATOM 731 CA PRO A 46 5.099 6.324 -5.179 1.00 0.57 C ATOM 732 C PRO A 46 3.635 6.122 -5.612 1.00 0.49 C ATOM 733 O PRO A 46 2.775 6.921 -5.242 1.00 0.53 O ATOM 734 CB PRO A 46 6.000 6.970 -6.233 1.00 0.75 C ATOM 735 CG PRO A 46 6.759 5.791 -6.844 1.00 0.77 C ATOM 736 CD PRO A 46 6.917 4.842 -5.658 1.00 0.72 C ATOM 0 HA PRO A 46 5.000 6.995 -4.325 1.00 0.57 H new ATOM 0 HB2 PRO A 46 5.417 7.502 -6.985 1.00 0.75 H new ATOM 0 HB3 PRO A 46 6.681 7.695 -5.786 1.00 0.75 H new ATOM 0 HG2 PRO A 46 6.202 5.330 -7.660 1.00 0.77 H new ATOM 0 HG3 PRO A 46 7.724 6.097 -7.249 1.00 0.77 H new ATOM 0 HD2 PRO A 46 6.967 3.805 -5.989 1.00 0.72 H new ATOM 0 HD3 PRO A 46 7.837 5.047 -5.110 1.00 0.72 H new ATOM 744 N GLU A 47 3.327 5.041 -6.335 1.00 0.49 N ATOM 745 CA GLU A 47 1.950 4.668 -6.641 1.00 0.55 C ATOM 746 C GLU A 47 1.119 4.532 -5.366 1.00 0.54 C ATOM 747 O GLU A 47 0.052 5.127 -5.229 1.00 0.63 O ATOM 748 CB GLU A 47 1.925 3.343 -7.409 1.00 0.62 C ATOM 749 CG GLU A 47 2.555 3.458 -8.798 1.00 0.85 C ATOM 750 CD GLU A 47 1.780 4.414 -9.674 1.00 2.54 C ATOM 751 OE1 GLU A 47 0.632 4.099 -10.041 1.00 3.69 O ATOM 752 OE2 GLU A 47 2.345 5.477 -9.998 1.00 3.55 O ATOM 0 H GLU A 47 4.024 4.405 -6.721 1.00 0.49 H new ATOM 0 HA GLU A 47 1.516 5.458 -7.255 1.00 0.55 H new ATOM 0 HB2 GLU A 47 2.456 2.584 -6.835 1.00 0.62 H new ATOM 0 HB3 GLU A 47 0.894 3.004 -7.508 1.00 0.62 H new ATOM 0 HG2 GLU A 47 3.586 3.800 -8.705 1.00 0.85 H new ATOM 0 HG3 GLU A 47 2.587 2.475 -9.268 1.00 0.85 H new ATOM 759 N LEU A 48 1.606 3.735 -4.420 1.00 0.47 N ATOM 760 CA LEU A 48 0.934 3.530 -3.148 1.00 0.47 C ATOM 761 C LEU A 48 0.662 4.887 -2.500 1.00 0.47 C ATOM 762 O LEU A 48 -0.421 5.143 -1.972 1.00 0.49 O ATOM 763 CB LEU A 48 1.807 2.634 -2.255 1.00 0.49 C ATOM 764 CG LEU A 48 1.057 1.860 -1.162 1.00 0.54 C ATOM 765 CD1 LEU A 48 2.105 1.224 -0.245 1.00 0.56 C ATOM 766 CD2 LEU A 48 0.100 2.719 -0.330 1.00 0.57 C ATOM 0 H LEU A 48 2.478 3.214 -4.517 1.00 0.47 H new ATOM 0 HA LEU A 48 -0.023 3.029 -3.294 1.00 0.47 H new ATOM 0 HB2 LEU A 48 2.330 1.918 -2.889 1.00 0.49 H new ATOM 0 HB3 LEU A 48 2.567 3.254 -1.780 1.00 0.49 H new ATOM 0 HG LEU A 48 0.430 1.117 -1.654 1.00 0.54 H new ATOM 0 HD11 LEU A 48 1.605 0.664 0.546 1.00 0.56 H new ATOM 0 HD12 LEU A 48 2.734 0.549 -0.825 1.00 0.56 H new ATOM 0 HD13 LEU A 48 2.723 2.005 0.198 1.00 0.56 H new ATOM 0 HD21 LEU A 48 -0.390 2.097 0.419 1.00 0.57 H new ATOM 0 HD22 LEU A 48 0.660 3.511 0.166 1.00 0.57 H new ATOM 0 HD23 LEU A 48 -0.653 3.161 -0.983 1.00 0.57 H new ATOM 778 N ALA A 49 1.648 5.775 -2.568 1.00 0.45 N ATOM 779 CA ALA A 49 1.489 7.121 -2.048 1.00 0.46 C ATOM 780 C ALA A 49 0.250 7.807 -2.637 1.00 0.49 C ATOM 781 O ALA A 49 -0.514 8.445 -1.914 1.00 0.52 O ATOM 782 CB ALA A 49 2.763 7.934 -2.296 1.00 0.46 C ATOM 0 H ALA A 49 2.562 5.584 -2.978 1.00 0.45 H new ATOM 0 HA ALA A 49 1.330 7.060 -0.971 1.00 0.46 H new ATOM 0 HB1 ALA A 49 2.634 8.942 -1.902 1.00 0.46 H new ATOM 0 HB2 ALA A 49 3.604 7.454 -1.796 1.00 0.46 H new ATOM 0 HB3 ALA A 49 2.959 7.985 -3.367 1.00 0.46 H new ATOM 788 N SER A 50 0.008 7.626 -3.937 1.00 0.52 N ATOM 789 CA SER A 50 -1.152 8.199 -4.602 1.00 0.59 C ATOM 790 C SER A 50 -2.400 7.533 -4.040 1.00 0.67 C ATOM 791 O SER A 50 -3.372 8.205 -3.698 1.00 0.81 O ATOM 792 CB SER A 50 -1.040 8.011 -6.122 1.00 0.70 C ATOM 793 OG SER A 50 -2.076 8.698 -6.812 1.00 2.41 O ATOM 0 H SER A 50 0.611 7.079 -4.552 1.00 0.52 H new ATOM 0 HA SER A 50 -1.209 9.272 -4.418 1.00 0.59 H new ATOM 0 HB2 SER A 50 -0.071 8.375 -6.464 1.00 0.70 H new ATOM 0 HB3 SER A 50 -1.084 6.949 -6.362 1.00 0.70 H new ATOM 0 HG SER A 50 -1.974 8.559 -7.777 1.00 2.41 H new ATOM 799 N ALA A 51 -2.350 6.206 -3.924 1.00 0.64 N ATOM 800 CA ALA A 51 -3.467 5.409 -3.464 1.00 0.77 C ATOM 801 C ALA A 51 -4.009 5.940 -2.130 1.00 0.81 C ATOM 802 O ALA A 51 -5.185 6.292 -2.048 1.00 1.02 O ATOM 803 CB ALA A 51 -3.039 3.943 -3.407 1.00 0.83 C ATOM 0 H ALA A 51 -1.521 5.657 -4.151 1.00 0.64 H new ATOM 0 HA ALA A 51 -4.299 5.483 -4.165 1.00 0.77 H new ATOM 0 HB1 ALA A 51 -3.874 3.333 -3.061 1.00 0.83 H new ATOM 0 HB2 ALA A 51 -2.736 3.613 -4.401 1.00 0.83 H new ATOM 0 HB3 ALA A 51 -2.201 3.835 -2.718 1.00 0.83 H new ATOM 809 N LEU A 52 -3.170 6.040 -1.091 1.00 0.72 N ATOM 810 CA LEU A 52 -3.627 6.643 0.163 1.00 0.78 C ATOM 811 C LEU A 52 -3.707 8.172 0.083 1.00 0.74 C ATOM 812 O LEU A 52 -4.346 8.791 0.936 1.00 0.90 O ATOM 813 CB LEU A 52 -2.840 6.168 1.408 1.00 0.83 C ATOM 814 CG LEU A 52 -3.506 5.021 2.184 1.00 1.31 C ATOM 815 CD1 LEU A 52 -4.920 5.384 2.642 1.00 2.69 C ATOM 816 CD2 LEU A 52 -3.575 3.716 1.396 1.00 0.87 C ATOM 0 H LEU A 52 -2.201 5.722 -1.092 1.00 0.72 H new ATOM 0 HA LEU A 52 -4.644 6.274 0.300 1.00 0.78 H new ATOM 0 HB2 LEU A 52 -1.846 5.848 1.094 1.00 0.83 H new ATOM 0 HB3 LEU A 52 -2.704 7.015 2.081 1.00 0.83 H new ATOM 0 HG LEU A 52 -2.863 4.867 3.050 1.00 1.31 H new ATOM 0 HD11 LEU A 52 -5.353 4.545 3.186 1.00 2.69 H new ATOM 0 HD12 LEU A 52 -4.879 6.257 3.294 1.00 2.69 H new ATOM 0 HD13 LEU A 52 -5.537 5.610 1.773 1.00 2.69 H new ATOM 0 HD21 LEU A 52 -4.057 2.949 2.003 1.00 0.87 H new ATOM 0 HD22 LEU A 52 -4.151 3.872 0.484 1.00 0.87 H new ATOM 0 HD23 LEU A 52 -2.566 3.393 1.137 1.00 0.87 H new ATOM 828 N GLY A 53 -3.067 8.799 -0.901 1.00 0.64 N ATOM 829 CA GLY A 53 -2.995 10.245 -0.998 1.00 0.64 C ATOM 830 C GLY A 53 -2.174 10.766 0.172 1.00 0.63 C ATOM 831 O GLY A 53 -2.688 11.456 1.054 1.00 0.74 O ATOM 0 H GLY A 53 -2.583 8.311 -1.655 1.00 0.64 H new ATOM 0 HA2 GLY A 53 -2.538 10.539 -1.943 1.00 0.64 H new ATOM 0 HA3 GLY A 53 -3.996 10.676 -0.981 1.00 0.64 H new ATOM 835 N VAL A 54 -0.916 10.339 0.207 1.00 0.56 N ATOM 836 CA VAL A 54 0.069 10.582 1.243 1.00 0.52 C ATOM 837 C VAL A 54 1.429 10.677 0.565 1.00 0.46 C ATOM 838 O VAL A 54 1.562 10.279 -0.590 1.00 0.56 O ATOM 839 CB VAL A 54 0.038 9.463 2.302 1.00 0.57 C ATOM 840 CG1 VAL A 54 -1.335 9.270 2.960 1.00 0.70 C ATOM 841 CG2 VAL A 54 0.394 8.130 1.622 1.00 0.59 C ATOM 0 H VAL A 54 -0.534 9.771 -0.549 1.00 0.56 H new ATOM 0 HA VAL A 54 -0.147 11.511 1.771 1.00 0.52 H new ATOM 0 HB VAL A 54 0.748 9.757 3.075 1.00 0.57 H new ATOM 0 HG11 VAL A 54 -1.277 8.466 3.693 1.00 0.70 H new ATOM 0 HG12 VAL A 54 -1.633 10.193 3.457 1.00 0.70 H new ATOM 0 HG13 VAL A 54 -2.071 9.014 2.198 1.00 0.70 H new ATOM 0 HG21 VAL A 54 0.376 7.329 2.361 1.00 0.59 H new ATOM 0 HG22 VAL A 54 -0.332 7.917 0.837 1.00 0.59 H new ATOM 0 HG23 VAL A 54 1.391 8.199 1.186 1.00 0.59 H new ATOM 851 N SER A 55 2.441 11.180 1.264 1.00 0.42 N ATOM 852 CA SER A 55 3.761 11.301 0.680 1.00 0.42 C ATOM 853 C SER A 55 4.484 9.954 0.642 1.00 0.37 C ATOM 854 O SER A 55 4.174 9.014 1.375 1.00 0.42 O ATOM 855 CB SER A 55 4.592 12.353 1.414 1.00 0.59 C ATOM 856 OG SER A 55 5.783 12.594 0.702 1.00 1.94 O ATOM 0 H SER A 55 2.369 11.507 2.228 1.00 0.42 H new ATOM 0 HA SER A 55 3.635 11.632 -0.351 1.00 0.42 H new ATOM 0 HB2 SER A 55 4.022 13.277 1.513 1.00 0.59 H new ATOM 0 HB3 SER A 55 4.822 12.010 2.423 1.00 0.59 H new ATOM 0 HG SER A 55 6.237 13.376 1.080 1.00 1.94 H new ATOM 862 N VAL A 56 5.496 9.906 -0.215 1.00 0.41 N ATOM 863 CA VAL A 56 6.365 8.773 -0.488 1.00 0.38 C ATOM 864 C VAL A 56 7.288 8.592 0.711 1.00 0.46 C ATOM 865 O VAL A 56 7.394 7.506 1.275 1.00 0.52 O ATOM 866 CB VAL A 56 7.164 9.085 -1.774 1.00 0.43 C ATOM 867 CG1 VAL A 56 7.974 7.885 -2.267 1.00 0.72 C ATOM 868 CG2 VAL A 56 6.245 9.536 -2.915 1.00 0.64 C ATOM 0 H VAL A 56 5.748 10.719 -0.778 1.00 0.41 H new ATOM 0 HA VAL A 56 5.804 7.851 -0.641 1.00 0.38 H new ATOM 0 HB VAL A 56 7.846 9.890 -1.501 1.00 0.43 H new ATOM 0 HG11 VAL A 56 8.516 8.159 -3.172 1.00 0.72 H new ATOM 0 HG12 VAL A 56 8.684 7.584 -1.497 1.00 0.72 H new ATOM 0 HG13 VAL A 56 7.301 7.056 -2.484 1.00 0.72 H new ATOM 0 HG21 VAL A 56 6.843 9.746 -3.802 1.00 0.64 H new ATOM 0 HG22 VAL A 56 5.529 8.746 -3.139 1.00 0.64 H new ATOM 0 HG23 VAL A 56 5.710 10.437 -2.616 1.00 0.64 H new ATOM 878 N ASP A 57 7.948 9.676 1.107 1.00 0.58 N ATOM 879 CA ASP A 57 8.742 9.741 2.327 1.00 0.71 C ATOM 880 C ASP A 57 7.865 9.413 3.533 1.00 0.58 C ATOM 881 O ASP A 57 8.277 8.593 4.349 1.00 0.63 O ATOM 882 CB ASP A 57 9.420 11.108 2.478 1.00 0.98 C ATOM 883 CG ASP A 57 8.498 12.210 2.035 1.00 1.62 C ATOM 884 OD1 ASP A 57 7.502 12.465 2.737 1.00 2.31 O ATOM 885 OD2 ASP A 57 8.697 12.673 0.894 1.00 3.10 O ATOM 0 H ASP A 57 7.945 10.549 0.579 1.00 0.58 H new ATOM 0 HA ASP A 57 9.538 8.998 2.267 1.00 0.71 H new ATOM 0 HB2 ASP A 57 9.708 11.264 3.518 1.00 0.98 H new ATOM 0 HB3 ASP A 57 10.335 11.133 1.887 1.00 0.98 H new ATOM 890 N TRP A 58 6.671 10.008 3.655 1.00 0.55 N ATOM 891 CA TRP A 58 5.759 9.666 4.745 1.00 0.57 C ATOM 892 C TRP A 58 5.588 8.155 4.837 1.00 0.51 C ATOM 893 O TRP A 58 5.790 7.556 5.898 1.00 0.68 O ATOM 894 CB TRP A 58 4.382 10.337 4.656 1.00 0.62 C ATOM 895 CG TRP A 58 3.398 9.813 5.671 1.00 0.69 C ATOM 896 CD1 TRP A 58 3.306 10.204 6.962 1.00 0.85 C ATOM 897 CD2 TRP A 58 2.463 8.697 5.535 1.00 0.64 C ATOM 898 NE1 TRP A 58 2.353 9.446 7.612 1.00 0.90 N ATOM 899 CE2 TRP A 58 1.796 8.496 6.779 1.00 0.78 C ATOM 900 CE3 TRP A 58 2.141 7.808 4.491 1.00 0.57 C ATOM 901 CZ2 TRP A 58 0.820 7.496 6.954 1.00 0.81 C ATOM 902 CZ3 TRP A 58 1.242 6.743 4.688 1.00 0.62 C ATOM 903 CH2 TRP A 58 0.519 6.633 5.884 1.00 0.73 C ATOM 0 H TRP A 58 6.320 10.722 3.017 1.00 0.55 H new ATOM 0 HA TRP A 58 6.228 10.056 5.649 1.00 0.57 H new ATOM 0 HB2 TRP A 58 4.499 11.412 4.795 1.00 0.62 H new ATOM 0 HB3 TRP A 58 3.976 10.187 3.655 1.00 0.62 H new ATOM 0 HD1 TRP A 58 3.890 10.991 7.416 1.00 0.85 H new ATOM 0 HE1 TRP A 58 2.092 9.572 8.590 1.00 0.90 H new ATOM 0 HE3 TRP A 58 2.593 7.946 3.520 1.00 0.57 H new ATOM 0 HZ2 TRP A 58 0.308 7.393 7.899 1.00 0.81 H new ATOM 0 HZ3 TRP A 58 1.108 6.005 3.911 1.00 0.62 H new ATOM 0 HH2 TRP A 58 -0.261 5.893 5.983 1.00 0.73 H new ATOM 914 N LEU A 59 5.198 7.564 3.710 1.00 0.42 N ATOM 915 CA LEU A 59 5.038 6.136 3.555 1.00 0.49 C ATOM 916 C LEU A 59 6.280 5.455 4.115 1.00 0.58 C ATOM 917 O LEU A 59 6.187 4.682 5.074 1.00 0.88 O ATOM 918 CB LEU A 59 4.844 5.828 2.062 1.00 0.46 C ATOM 919 CG LEU A 59 3.403 5.475 1.702 1.00 0.66 C ATOM 920 CD1 LEU A 59 3.276 5.444 0.184 1.00 0.77 C ATOM 921 CD2 LEU A 59 2.992 4.109 2.245 1.00 0.95 C ATOM 0 H LEU A 59 4.981 8.087 2.862 1.00 0.42 H new ATOM 0 HA LEU A 59 4.167 5.765 4.096 1.00 0.49 H new ATOM 0 HB2 LEU A 59 5.157 6.692 1.476 1.00 0.46 H new ATOM 0 HB3 LEU A 59 5.495 5.000 1.781 1.00 0.46 H new ATOM 0 HG LEU A 59 2.752 6.228 2.147 1.00 0.66 H new ATOM 0 HD11 LEU A 59 2.251 5.193 -0.090 1.00 0.77 H new ATOM 0 HD12 LEU A 59 3.531 6.423 -0.223 1.00 0.77 H new ATOM 0 HD13 LEU A 59 3.955 4.694 -0.223 1.00 0.77 H new ATOM 0 HD21 LEU A 59 1.960 3.901 1.964 1.00 0.95 H new ATOM 0 HD22 LEU A 59 3.643 3.341 1.828 1.00 0.95 H new ATOM 0 HD23 LEU A 59 3.079 4.108 3.331 1.00 0.95 H new ATOM 933 N LEU A 60 7.432 5.775 3.529 1.00 0.57 N ATOM 934 CA LEU A 60 8.711 5.186 3.858 1.00 0.71 C ATOM 935 C LEU A 60 8.942 5.289 5.366 1.00 0.80 C ATOM 936 O LEU A 60 8.896 4.283 6.077 1.00 1.00 O ATOM 937 CB LEU A 60 9.835 5.856 3.032 1.00 0.74 C ATOM 938 CG LEU A 60 10.819 4.868 2.394 1.00 1.18 C ATOM 939 CD1 LEU A 60 11.290 3.806 3.387 1.00 1.90 C ATOM 940 CD2 LEU A 60 10.213 4.226 1.146 1.00 2.86 C ATOM 0 H LEU A 60 7.494 6.475 2.789 1.00 0.57 H new ATOM 0 HA LEU A 60 8.719 4.128 3.596 1.00 0.71 H new ATOM 0 HB2 LEU A 60 9.382 6.460 2.246 1.00 0.74 H new ATOM 0 HB3 LEU A 60 10.389 6.537 3.678 1.00 0.74 H new ATOM 0 HG LEU A 60 11.700 5.436 2.093 1.00 1.18 H new ATOM 0 HD11 LEU A 60 11.985 3.128 2.892 1.00 1.90 H new ATOM 0 HD12 LEU A 60 11.790 4.289 4.227 1.00 1.90 H new ATOM 0 HD13 LEU A 60 10.431 3.242 3.752 1.00 1.90 H new ATOM 0 HD21 LEU A 60 10.929 3.529 0.711 1.00 2.86 H new ATOM 0 HD22 LEU A 60 9.304 3.689 1.418 1.00 2.86 H new ATOM 0 HD23 LEU A 60 9.973 5.001 0.418 1.00 2.86 H new ATOM 952 N ASN A 61 9.230 6.493 5.857 1.00 0.87 N ATOM 953 CA ASN A 61 9.346 6.817 7.266 1.00 1.00 C ATOM 954 C ASN A 61 9.121 8.307 7.537 1.00 1.82 C ATOM 955 O ASN A 61 10.050 8.979 7.967 1.00 3.49 O ATOM 956 CB ASN A 61 10.677 6.329 7.850 1.00 2.24 C ATOM 957 CG ASN A 61 11.879 6.565 6.932 1.00 2.64 C ATOM 958 OD1 ASN A 61 12.600 5.620 6.611 1.00 4.08 O ATOM 959 ND2 ASN A 61 12.095 7.779 6.453 1.00 1.94 N ATOM 0 H ASN A 61 9.395 7.299 5.254 1.00 0.87 H new ATOM 0 HA ASN A 61 8.549 6.280 7.780 1.00 1.00 H new ATOM 0 HB2 ASN A 61 10.853 6.834 8.800 1.00 2.24 H new ATOM 0 HB3 ASN A 61 10.600 5.263 8.065 1.00 2.24 H new ATOM 0 HD21 ASN A 61 12.868 7.943 5.808 1.00 1.94 H new ATOM 0 HD22 ASN A 61 11.489 8.551 6.729 1.00 1.94 H new ATOM 966 N GLY A 62 7.929 8.858 7.325 1.00 1.43 N ATOM 967 CA GLY A 62 7.632 10.172 7.900 1.00 2.57 C ATOM 968 C GLY A 62 7.463 9.972 9.394 1.00 2.31 C ATOM 969 O GLY A 62 8.359 10.265 10.184 1.00 3.57 O ATOM 0 H GLY A 62 7.176 8.437 6.781 1.00 1.43 H new ATOM 0 HA2 GLY A 62 8.439 10.875 7.694 1.00 2.57 H new ATOM 0 HA3 GLY A 62 6.726 10.589 7.461 1.00 2.57 H new ATOM 973 N THR A 63 6.335 9.361 9.745 1.00 1.35 N ATOM 974 CA THR A 63 5.920 8.943 11.066 1.00 1.95 C ATOM 975 C THR A 63 5.665 10.094 12.040 1.00 2.29 C ATOM 976 O THR A 63 4.543 10.042 12.591 1.00 2.96 O ATOM 977 CB THR A 63 6.823 7.823 11.586 1.00 3.55 C ATOM 978 OG1 THR A 63 8.123 8.236 11.964 1.00 4.63 O ATOM 979 CG2 THR A 63 6.961 6.792 10.469 1.00 4.63 C ATOM 980 OXT THR A 63 6.176 11.190 11.722 1.00 3.19 O ATOM 0 H THR A 63 5.631 9.129 9.045 1.00 1.35 H new ATOM 0 HA THR A 63 4.924 8.509 10.977 1.00 1.95 H new ATOM 0 HB THR A 63 6.353 7.432 12.489 1.00 3.55 H new ATOM 0 HG1 THR A 63 8.337 9.086 11.525 1.00 4.63 H new ATOM 0 HG21 THR A 63 7.600 5.975 10.804 1.00 4.63 H new ATOM 0 HG22 THR A 63 5.977 6.400 10.212 1.00 4.63 H new ATOM 0 HG23 THR A 63 7.404 7.263 9.592 1.00 4.63 H new TER 988 THR A 63