USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 140:sc= 0.681 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.00914 USER MOD Set 1.3: A 30 SER OG : rot 151:sc= 0.171 USER MOD Set 2.1: A 9 LYS NZ :NH3+ 165:sc= 1.11 (180deg=0) USER MOD Set 2.2: A 12 GLN : amide:sc= 0.78 K(o=1.9,f=-5.1) USER MOD Single : A 3 SER OG : rot 59:sc= 1.25 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 86:sc= 0.976 USER MOD Single : A 16 ASN : amide:sc= 0.432 K(o=0.43,f=-11!) USER MOD Single : A 17 GLN : amide:sc= 0.00208 K(o=0.0021,f=-1.5) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 23 LYS NZ :NH3+ -136:sc= 0.625 (180deg=-1.91) USER MOD Single : A 28 GLN : amide:sc= -0.156 K(o=-0.16,f=-3.9!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.655 K(o=-0.66,f=0.21) USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 38 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.622) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0257 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -27:sc= 1.18 USER MOD Single : A 55 SER OG : rot -93:sc= 0.0782 USER MOD Single : A 61 ASN : amide:sc= 0.938 K(o=0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.112 9.083 1.767 1.00 1.22 N ATOM 13 CA ILE A 2 -1.712 7.804 1.205 1.00 1.11 C ATOM 14 C ILE A 2 -1.071 6.903 2.265 1.00 0.93 C ATOM 15 O ILE A 2 -1.531 5.778 2.473 1.00 0.85 O ATOM 16 CB ILE A 2 -0.866 8.035 -0.056 1.00 1.34 C ATOM 17 CG1 ILE A 2 -0.569 6.689 -0.728 1.00 1.83 C ATOM 18 CG2 ILE A 2 0.432 8.820 0.190 1.00 2.76 C ATOM 19 CD1 ILE A 2 -0.437 6.843 -2.245 1.00 2.12 C ATOM 0 HA ILE A 2 -2.589 7.245 0.879 1.00 1.11 H new ATOM 0 HB ILE A 2 -1.460 8.665 -0.718 1.00 1.34 H new ATOM 0 HG12 ILE A 2 0.352 6.272 -0.321 1.00 1.83 H new ATOM 0 HG13 ILE A 2 -1.367 5.982 -0.500 1.00 1.83 H new ATOM 0 HG21 ILE A 2 0.969 8.939 -0.751 1.00 2.76 H new ATOM 0 HG22 ILE A 2 0.192 9.802 0.597 1.00 2.76 H new ATOM 0 HG23 ILE A 2 1.057 8.277 0.898 1.00 2.76 H new ATOM 0 HD11 ILE A 2 -0.227 5.872 -2.692 1.00 2.12 H new ATOM 0 HD12 ILE A 2 -1.368 7.236 -2.653 1.00 2.12 H new ATOM 0 HD13 ILE A 2 0.378 7.531 -2.471 1.00 2.12 H new ATOM 31 N SER A 3 -0.075 7.428 2.989 1.00 0.94 N ATOM 32 CA SER A 3 0.484 6.759 4.158 1.00 0.88 C ATOM 33 C SER A 3 -0.652 6.397 5.114 1.00 0.73 C ATOM 34 O SER A 3 -0.779 5.243 5.493 1.00 0.68 O ATOM 35 CB SER A 3 1.534 7.642 4.847 1.00 1.07 C ATOM 36 OG SER A 3 2.000 7.022 6.028 1.00 2.28 O ATOM 0 H SER A 3 0.361 8.326 2.778 1.00 0.94 H new ATOM 0 HA SER A 3 0.991 5.846 3.846 1.00 0.88 H new ATOM 0 HB2 SER A 3 2.369 7.822 4.169 1.00 1.07 H new ATOM 0 HB3 SER A 3 1.102 8.614 5.085 1.00 1.07 H new ATOM 0 HG SER A 3 2.388 6.149 5.808 1.00 2.28 H new ATOM 42 N SER A 4 -1.533 7.343 5.461 1.00 0.73 N ATOM 43 CA SER A 4 -2.658 7.032 6.332 1.00 0.67 C ATOM 44 C SER A 4 -3.471 5.842 5.841 1.00 0.60 C ATOM 45 O SER A 4 -3.878 5.032 6.663 1.00 0.63 O ATOM 46 CB SER A 4 -3.586 8.230 6.519 1.00 0.72 C ATOM 47 OG SER A 4 -2.874 9.342 7.011 1.00 1.90 O ATOM 0 H SER A 4 -1.485 8.315 5.154 1.00 0.73 H new ATOM 0 HA SER A 4 -2.214 6.771 7.293 1.00 0.67 H new ATOM 0 HB2 SER A 4 -4.055 8.484 5.569 1.00 0.72 H new ATOM 0 HB3 SER A 4 -4.387 7.971 7.211 1.00 0.72 H new ATOM 0 HG SER A 4 -3.486 10.099 7.122 1.00 1.90 H new ATOM 53 N ARG A 5 -3.733 5.714 4.540 1.00 0.62 N ATOM 54 CA ARG A 5 -4.450 4.546 4.055 1.00 0.66 C ATOM 55 C ARG A 5 -3.640 3.276 4.270 1.00 0.61 C ATOM 56 O ARG A 5 -4.104 2.363 4.952 1.00 0.57 O ATOM 57 CB ARG A 5 -4.783 4.687 2.575 1.00 0.82 C ATOM 58 CG ARG A 5 -5.819 5.785 2.359 1.00 0.95 C ATOM 59 CD ARG A 5 -6.308 5.835 0.916 1.00 1.27 C ATOM 60 NE ARG A 5 -5.348 6.470 -0.004 1.00 1.29 N ATOM 61 CZ ARG A 5 -4.449 5.829 -0.766 1.00 2.70 C ATOM 62 NH1 ARG A 5 -4.163 4.548 -0.528 1.00 4.47 N ATOM 63 NH2 ARG A 5 -3.830 6.479 -1.756 1.00 2.97 N ATOM 0 H ARG A 5 -3.466 6.388 3.823 1.00 0.62 H new ATOM 0 HA ARG A 5 -5.376 4.476 4.625 1.00 0.66 H new ATOM 0 HB2 ARG A 5 -3.878 4.918 2.014 1.00 0.82 H new ATOM 0 HB3 ARG A 5 -5.163 3.740 2.191 1.00 0.82 H new ATOM 0 HG2 ARG A 5 -6.667 5.619 3.023 1.00 0.95 H new ATOM 0 HG3 ARG A 5 -5.387 6.749 2.629 1.00 0.95 H new ATOM 0 HD2 ARG A 5 -6.512 4.820 0.574 1.00 1.27 H new ATOM 0 HD3 ARG A 5 -7.251 6.380 0.878 1.00 1.27 H new ATOM 0 HE ARG A 5 -5.369 7.488 -0.067 1.00 1.29 H new ATOM 0 HH11 ARG A 5 -4.628 4.055 0.234 1.00 4.47 H new ATOM 0 HH12 ARG A 5 -3.479 4.062 -1.108 1.00 4.47 H new ATOM 0 HH21 ARG A 5 -4.041 7.461 -1.932 1.00 2.97 H new ATOM 0 HH22 ARG A 5 -3.146 5.993 -2.336 1.00 2.97 H new ATOM 77 N VAL A 6 -2.454 3.208 3.654 1.00 0.62 N ATOM 78 CA VAL A 6 -1.633 2.007 3.697 1.00 0.62 C ATOM 79 C VAL A 6 -1.414 1.606 5.156 1.00 0.54 C ATOM 80 O VAL A 6 -1.642 0.461 5.536 1.00 0.54 O ATOM 81 CB VAL A 6 -0.313 2.229 2.937 1.00 0.75 C ATOM 82 CG1 VAL A 6 0.575 0.987 3.043 1.00 0.79 C ATOM 83 CG2 VAL A 6 -0.578 2.489 1.447 1.00 0.90 C ATOM 0 H VAL A 6 -2.047 3.976 3.120 1.00 0.62 H new ATOM 0 HA VAL A 6 -2.141 1.184 3.195 1.00 0.62 H new ATOM 0 HB VAL A 6 0.181 3.092 3.384 1.00 0.75 H new ATOM 0 HG11 VAL A 6 1.505 1.158 2.501 1.00 0.79 H new ATOM 0 HG12 VAL A 6 0.797 0.787 4.091 1.00 0.79 H new ATOM 0 HG13 VAL A 6 0.056 0.131 2.612 1.00 0.79 H new ATOM 0 HG21 VAL A 6 0.369 2.643 0.930 1.00 0.90 H new ATOM 0 HG22 VAL A 6 -1.092 1.631 1.014 1.00 0.90 H new ATOM 0 HG23 VAL A 6 -1.200 3.378 1.338 1.00 0.90 H new ATOM 93 N LYS A 7 -1.030 2.579 5.978 1.00 0.54 N ATOM 94 CA LYS A 7 -0.772 2.416 7.389 1.00 0.58 C ATOM 95 C LYS A 7 -2.043 2.008 8.133 1.00 0.52 C ATOM 96 O LYS A 7 -2.043 0.954 8.747 1.00 0.54 O ATOM 97 CB LYS A 7 -0.090 3.677 7.934 1.00 0.64 C ATOM 98 CG LYS A 7 0.561 3.452 9.303 1.00 0.89 C ATOM 99 CD LYS A 7 1.864 4.262 9.393 1.00 1.43 C ATOM 100 CE LYS A 7 2.493 4.170 10.790 1.00 2.09 C ATOM 101 NZ LYS A 7 1.787 5.016 11.775 1.00 2.57 N ATOM 0 H LYS A 7 -0.887 3.537 5.658 1.00 0.54 H new ATOM 0 HA LYS A 7 -0.076 1.594 7.555 1.00 0.58 H new ATOM 0 HB2 LYS A 7 0.669 4.010 7.226 1.00 0.64 H new ATOM 0 HB3 LYS A 7 -0.825 4.478 8.013 1.00 0.64 H new ATOM 0 HG2 LYS A 7 -0.123 3.754 10.096 1.00 0.89 H new ATOM 0 HG3 LYS A 7 0.769 2.392 9.448 1.00 0.89 H new ATOM 0 HD2 LYS A 7 2.572 3.896 8.650 1.00 1.43 H new ATOM 0 HD3 LYS A 7 1.661 5.306 9.153 1.00 1.43 H new ATOM 0 HE2 LYS A 7 2.478 3.133 11.126 1.00 2.09 H new ATOM 0 HE3 LYS A 7 3.539 4.472 10.737 1.00 2.09 H new ATOM 0 HZ1 LYS A 7 2.245 4.923 12.704 1.00 2.57 H new ATOM 0 HZ2 LYS A 7 1.823 6.009 11.469 1.00 2.57 H new ATOM 0 HZ3 LYS A 7 0.795 4.712 11.846 1.00 2.57 H new ATOM 115 N SER A 8 -3.135 2.780 8.095 1.00 0.54 N ATOM 116 CA SER A 8 -4.385 2.397 8.764 1.00 0.56 C ATOM 117 C SER A 8 -4.796 0.965 8.414 1.00 0.49 C ATOM 118 O SER A 8 -5.144 0.169 9.290 1.00 0.53 O ATOM 119 CB SER A 8 -5.529 3.346 8.391 1.00 0.63 C ATOM 120 OG SER A 8 -5.304 4.639 8.913 1.00 1.49 O ATOM 0 H SER A 8 -3.179 3.675 7.608 1.00 0.54 H new ATOM 0 HA SER A 8 -4.196 2.461 9.836 1.00 0.56 H new ATOM 0 HB2 SER A 8 -5.623 3.399 7.306 1.00 0.63 H new ATOM 0 HB3 SER A 8 -6.471 2.954 8.774 1.00 0.63 H new ATOM 0 HG SER A 8 -4.746 5.150 8.291 1.00 1.49 H new ATOM 126 N LYS A 9 -4.763 0.626 7.124 1.00 0.45 N ATOM 127 CA LYS A 9 -5.135 -0.709 6.699 1.00 0.43 C ATOM 128 C LYS A 9 -4.131 -1.724 7.279 1.00 0.39 C ATOM 129 O LYS A 9 -4.503 -2.774 7.800 1.00 0.41 O ATOM 130 CB LYS A 9 -5.232 -0.762 5.170 1.00 0.48 C ATOM 131 CG LYS A 9 -6.368 -1.663 4.667 1.00 0.64 C ATOM 132 CD LYS A 9 -6.277 -3.119 5.141 1.00 1.79 C ATOM 133 CE LYS A 9 -7.252 -4.051 4.407 1.00 1.87 C ATOM 134 NZ LYS A 9 -8.679 -3.793 4.672 1.00 1.71 N ATOM 0 H LYS A 9 -4.485 1.254 6.370 1.00 0.45 H new ATOM 0 HA LYS A 9 -6.121 -0.975 7.081 1.00 0.43 H new ATOM 0 HB2 LYS A 9 -5.381 0.247 4.787 1.00 0.48 H new ATOM 0 HB3 LYS A 9 -4.286 -1.121 4.765 1.00 0.48 H new ATOM 0 HG2 LYS A 9 -7.320 -1.245 4.995 1.00 0.64 H new ATOM 0 HG3 LYS A 9 -6.372 -1.648 3.577 1.00 0.64 H new ATOM 0 HD2 LYS A 9 -5.259 -3.480 4.995 1.00 1.79 H new ATOM 0 HD3 LYS A 9 -6.480 -3.160 6.211 1.00 1.79 H new ATOM 0 HE2 LYS A 9 -7.076 -3.965 3.335 1.00 1.87 H new ATOM 0 HE3 LYS A 9 -7.026 -5.080 4.686 1.00 1.87 H new ATOM 0 HZ1 LYS A 9 -9.258 -4.282 3.960 1.00 1.71 H new ATOM 0 HZ2 LYS A 9 -8.925 -4.144 5.619 1.00 1.71 H new ATOM 0 HZ3 LYS A 9 -8.862 -2.770 4.624 1.00 1.71 H new ATOM 148 N ARG A 10 -2.842 -1.394 7.228 1.00 0.38 N ATOM 149 CA ARG A 10 -1.790 -2.183 7.846 1.00 0.40 C ATOM 150 C ARG A 10 -2.015 -2.367 9.355 1.00 0.40 C ATOM 151 O ARG A 10 -1.709 -3.436 9.879 1.00 0.44 O ATOM 152 CB ARG A 10 -0.430 -1.551 7.527 1.00 0.41 C ATOM 153 CG ARG A 10 0.687 -2.350 8.176 1.00 1.08 C ATOM 154 CD ARG A 10 2.060 -2.042 7.574 1.00 1.16 C ATOM 155 NE ARG A 10 2.630 -0.735 7.943 1.00 1.53 N ATOM 156 CZ ARG A 10 3.157 -0.420 9.139 1.00 3.48 C ATOM 157 NH1 ARG A 10 2.999 -1.239 10.187 1.00 5.29 N ATOM 158 NH2 ARG A 10 3.881 0.702 9.275 1.00 3.71 N ATOM 0 H ARG A 10 -2.500 -0.561 6.750 1.00 0.38 H new ATOM 0 HA ARG A 10 -1.810 -3.189 7.426 1.00 0.40 H new ATOM 0 HB2 ARG A 10 -0.282 -1.516 6.448 1.00 0.41 H new ATOM 0 HB3 ARG A 10 -0.406 -0.522 7.886 1.00 0.41 H new ATOM 0 HG2 ARG A 10 0.707 -2.137 9.245 1.00 1.08 H new ATOM 0 HG3 ARG A 10 0.478 -3.414 8.067 1.00 1.08 H new ATOM 0 HD2 ARG A 10 2.756 -2.823 7.880 1.00 1.16 H new ATOM 0 HD3 ARG A 10 1.982 -2.092 6.488 1.00 1.16 H new ATOM 0 HE ARG A 10 2.624 -0.006 7.230 1.00 1.53 H new ATOM 0 HH11 ARG A 10 2.476 -2.108 10.081 1.00 5.29 H new ATOM 0 HH12 ARG A 10 3.402 -0.993 11.091 1.00 5.29 H new ATOM 0 HH21 ARG A 10 4.030 1.313 8.472 1.00 3.71 H new ATOM 0 HH22 ARG A 10 4.282 0.943 10.181 1.00 3.71 H new ATOM 172 N ILE A 11 -2.533 -1.352 10.056 1.00 0.47 N ATOM 173 CA ILE A 11 -2.895 -1.448 11.465 1.00 0.54 C ATOM 174 C ILE A 11 -4.005 -2.483 11.614 1.00 0.51 C ATOM 175 O ILE A 11 -3.840 -3.437 12.367 1.00 0.52 O ATOM 176 CB ILE A 11 -3.287 -0.079 12.069 1.00 0.67 C ATOM 177 CG1 ILE A 11 -2.064 0.685 12.600 1.00 0.79 C ATOM 178 CG2 ILE A 11 -4.256 -0.235 13.257 1.00 0.98 C ATOM 179 CD1 ILE A 11 -1.284 1.451 11.535 1.00 1.05 C ATOM 0 H ILE A 11 -2.713 -0.433 9.652 1.00 0.47 H new ATOM 0 HA ILE A 11 -2.023 -1.772 12.034 1.00 0.54 H new ATOM 0 HB ILE A 11 -3.759 0.470 11.254 1.00 0.67 H new ATOM 0 HG12 ILE A 11 -2.394 1.387 13.365 1.00 0.79 H new ATOM 0 HG13 ILE A 11 -1.392 -0.023 13.085 1.00 0.79 H new ATOM 0 HG21 ILE A 11 -4.507 0.749 13.653 1.00 0.98 H new ATOM 0 HG22 ILE A 11 -5.165 -0.734 12.922 1.00 0.98 H new ATOM 0 HG23 ILE A 11 -3.782 -0.830 14.037 1.00 0.98 H new ATOM 0 HD11 ILE A 11 -0.439 1.960 11.999 1.00 1.05 H new ATOM 0 HD12 ILE A 11 -0.919 0.755 10.780 1.00 1.05 H new ATOM 0 HD13 ILE A 11 -1.937 2.186 11.065 1.00 1.05 H new ATOM 191 N GLN A 12 -5.130 -2.302 10.910 1.00 0.54 N ATOM 192 CA GLN A 12 -6.250 -3.243 11.040 1.00 0.60 C ATOM 193 C GLN A 12 -5.792 -4.690 10.758 1.00 0.56 C ATOM 194 O GLN A 12 -6.271 -5.624 11.393 1.00 0.64 O ATOM 195 CB GLN A 12 -7.486 -2.814 10.219 1.00 0.74 C ATOM 196 CG GLN A 12 -7.298 -2.987 8.724 1.00 2.05 C ATOM 197 CD GLN A 12 -8.572 -2.937 7.891 1.00 2.63 C ATOM 198 OE1 GLN A 12 -9.007 -3.950 7.349 1.00 3.63 O ATOM 199 NE2 GLN A 12 -9.127 -1.754 7.654 1.00 3.08 N ATOM 0 H GLN A 12 -5.288 -1.532 10.260 1.00 0.54 H new ATOM 0 HA GLN A 12 -6.585 -3.219 12.077 1.00 0.60 H new ATOM 0 HB2 GLN A 12 -8.348 -3.398 10.540 1.00 0.74 H new ATOM 0 HB3 GLN A 12 -7.711 -1.769 10.432 1.00 0.74 H new ATOM 0 HG2 GLN A 12 -6.622 -2.209 8.368 1.00 2.05 H new ATOM 0 HG3 GLN A 12 -6.806 -3.943 8.546 1.00 2.05 H new ATOM 0 HE21 GLN A 12 -8.759 -0.918 8.108 1.00 3.08 H new ATOM 0 HE22 GLN A 12 -9.921 -1.681 7.018 1.00 3.08 H new ATOM 208 N LEU A 13 -4.863 -4.865 9.808 1.00 0.48 N ATOM 209 CA LEU A 13 -4.256 -6.156 9.478 1.00 0.50 C ATOM 210 C LEU A 13 -3.220 -6.590 10.525 1.00 0.50 C ATOM 211 O LEU A 13 -3.029 -7.783 10.741 1.00 0.63 O ATOM 212 CB LEU A 13 -3.641 -6.083 8.065 1.00 0.48 C ATOM 213 CG LEU A 13 -4.457 -6.749 6.937 1.00 0.72 C ATOM 214 CD1 LEU A 13 -3.987 -8.190 6.698 1.00 2.00 C ATOM 215 CD2 LEU A 13 -5.979 -6.728 7.127 1.00 1.52 C ATOM 0 H LEU A 13 -4.508 -4.097 9.238 1.00 0.48 H new ATOM 0 HA LEU A 13 -5.034 -6.919 9.488 1.00 0.50 H new ATOM 0 HB2 LEU A 13 -3.493 -5.034 7.809 1.00 0.48 H new ATOM 0 HB3 LEU A 13 -2.655 -6.546 8.095 1.00 0.48 H new ATOM 0 HG LEU A 13 -4.260 -6.130 6.061 1.00 0.72 H new ATOM 0 HD11 LEU A 13 -4.578 -8.637 5.899 1.00 2.00 H new ATOM 0 HD12 LEU A 13 -2.935 -8.187 6.414 1.00 2.00 H new ATOM 0 HD13 LEU A 13 -4.114 -8.771 7.612 1.00 2.00 H new ATOM 0 HD21 LEU A 13 -6.458 -7.220 6.281 1.00 1.52 H new ATOM 0 HD22 LEU A 13 -6.238 -7.253 8.046 1.00 1.52 H new ATOM 0 HD23 LEU A 13 -6.324 -5.696 7.189 1.00 1.52 H new ATOM 227 N GLY A 14 -2.539 -5.637 11.162 1.00 0.44 N ATOM 228 CA GLY A 14 -1.539 -5.877 12.187 1.00 0.52 C ATOM 229 C GLY A 14 -0.233 -6.390 11.587 1.00 0.47 C ATOM 230 O GLY A 14 0.310 -7.378 12.073 1.00 0.48 O ATOM 0 H GLY A 14 -2.678 -4.645 10.967 1.00 0.44 H new ATOM 0 HA2 GLY A 14 -1.350 -4.954 12.736 1.00 0.52 H new ATOM 0 HA3 GLY A 14 -1.920 -6.603 12.905 1.00 0.52 H new ATOM 234 N LEU A 15 0.280 -5.718 10.547 1.00 0.52 N ATOM 235 CA LEU A 15 1.513 -6.131 9.867 1.00 0.49 C ATOM 236 C LEU A 15 2.513 -4.968 9.807 1.00 0.54 C ATOM 237 O LEU A 15 2.188 -3.838 10.181 1.00 0.70 O ATOM 238 CB LEU A 15 1.184 -6.687 8.466 1.00 0.49 C ATOM 239 CG LEU A 15 0.113 -7.797 8.455 1.00 0.57 C ATOM 240 CD1 LEU A 15 -0.266 -8.135 7.008 1.00 0.70 C ATOM 241 CD2 LEU A 15 0.536 -9.094 9.157 1.00 0.71 C ATOM 0 H LEU A 15 -0.146 -4.878 10.156 1.00 0.52 H new ATOM 0 HA LEU A 15 1.987 -6.930 10.437 1.00 0.49 H new ATOM 0 HB2 LEU A 15 0.846 -5.866 7.833 1.00 0.49 H new ATOM 0 HB3 LEU A 15 2.099 -7.077 8.020 1.00 0.49 H new ATOM 0 HG LEU A 15 -0.731 -7.393 9.014 1.00 0.57 H new ATOM 0 HD11 LEU A 15 -1.023 -8.919 7.004 1.00 0.70 H new ATOM 0 HD12 LEU A 15 -0.663 -7.246 6.519 1.00 0.70 H new ATOM 0 HD13 LEU A 15 0.618 -8.481 6.472 1.00 0.70 H new ATOM 0 HD21 LEU A 15 -0.276 -9.819 9.102 1.00 0.71 H new ATOM 0 HD22 LEU A 15 1.420 -9.501 8.667 1.00 0.71 H new ATOM 0 HD23 LEU A 15 0.765 -8.884 10.202 1.00 0.71 H new ATOM 253 N ASN A 16 3.737 -5.221 9.329 1.00 0.54 N ATOM 254 CA ASN A 16 4.757 -4.199 9.080 1.00 0.60 C ATOM 255 C ASN A 16 4.892 -3.932 7.578 1.00 0.46 C ATOM 256 O ASN A 16 4.406 -4.698 6.746 1.00 0.41 O ATOM 257 CB ASN A 16 6.099 -4.552 9.738 1.00 0.70 C ATOM 258 CG ASN A 16 6.709 -5.835 9.197 1.00 0.71 C ATOM 259 OD1 ASN A 16 6.152 -6.454 8.309 1.00 1.49 O ATOM 260 ND2 ASN A 16 7.871 -6.240 9.690 1.00 1.46 N ATOM 0 H ASN A 16 4.052 -6.164 9.100 1.00 0.54 H new ATOM 0 HA ASN A 16 4.430 -3.272 9.551 1.00 0.60 H new ATOM 0 HB2 ASN A 16 6.799 -3.731 9.585 1.00 0.70 H new ATOM 0 HB3 ASN A 16 5.955 -4.651 10.814 1.00 0.70 H new ATOM 0 HD21 ASN A 16 8.314 -7.084 9.325 1.00 1.46 H new ATOM 0 HD22 ASN A 16 8.323 -5.708 10.434 1.00 1.46 H new ATOM 267 N GLN A 17 5.486 -2.784 7.233 1.00 0.39 N ATOM 268 CA GLN A 17 5.650 -2.363 5.844 1.00 0.33 C ATOM 269 C GLN A 17 6.429 -3.424 5.057 1.00 0.37 C ATOM 270 O GLN A 17 6.137 -3.650 3.888 1.00 0.40 O ATOM 271 CB GLN A 17 6.316 -0.979 5.784 1.00 0.40 C ATOM 272 CG GLN A 17 5.316 0.163 5.951 1.00 0.60 C ATOM 273 CD GLN A 17 5.990 1.507 6.209 1.00 0.96 C ATOM 274 OE1 GLN A 17 6.041 1.933 7.361 1.00 2.42 O ATOM 275 NE2 GLN A 17 6.487 2.169 5.169 1.00 0.68 N ATOM 0 H GLN A 17 5.865 -2.123 7.911 1.00 0.39 H new ATOM 0 HA GLN A 17 4.671 -2.269 5.373 1.00 0.33 H new ATOM 0 HB2 GLN A 17 7.073 -0.910 6.565 1.00 0.40 H new ATOM 0 HB3 GLN A 17 6.831 -0.869 4.830 1.00 0.40 H new ATOM 0 HG2 GLN A 17 4.702 0.236 5.053 1.00 0.60 H new ATOM 0 HG3 GLN A 17 4.645 -0.066 6.779 1.00 0.60 H new ATOM 0 HE21 GLN A 17 6.419 1.772 4.232 1.00 0.68 H new ATOM 0 HE22 GLN A 17 6.936 3.074 5.308 1.00 0.68 H new ATOM 284 N ALA A 18 7.380 -4.103 5.705 1.00 0.44 N ATOM 285 CA ALA A 18 8.081 -5.260 5.154 1.00 0.44 C ATOM 286 C ALA A 18 7.114 -6.349 4.674 1.00 0.51 C ATOM 287 O ALA A 18 7.103 -6.699 3.494 1.00 0.61 O ATOM 288 CB ALA A 18 9.071 -5.797 6.197 1.00 0.52 C ATOM 0 H ALA A 18 7.688 -3.857 6.646 1.00 0.44 H new ATOM 0 HA ALA A 18 8.634 -4.942 4.270 1.00 0.44 H new ATOM 0 HB1 ALA A 18 9.596 -6.661 5.789 1.00 0.52 H new ATOM 0 HB2 ALA A 18 9.792 -5.019 6.448 1.00 0.52 H new ATOM 0 HB3 ALA A 18 8.529 -6.093 7.095 1.00 0.52 H new ATOM 294 N GLU A 19 6.302 -6.896 5.579 1.00 0.50 N ATOM 295 CA GLU A 19 5.316 -7.914 5.256 1.00 0.55 C ATOM 296 C GLU A 19 4.353 -7.413 4.201 1.00 0.48 C ATOM 297 O GLU A 19 4.055 -8.138 3.260 1.00 0.57 O ATOM 298 CB GLU A 19 4.515 -8.288 6.492 1.00 0.58 C ATOM 299 CG GLU A 19 5.272 -9.307 7.339 1.00 0.72 C ATOM 300 CD GLU A 19 4.358 -9.744 8.462 1.00 1.38 C ATOM 301 OE1 GLU A 19 3.427 -10.510 8.106 1.00 2.44 O ATOM 302 OE2 GLU A 19 4.551 -9.250 9.591 1.00 2.40 O ATOM 0 H GLU A 19 6.315 -6.638 6.566 1.00 0.50 H new ATOM 0 HA GLU A 19 5.854 -8.785 4.881 1.00 0.55 H new ATOM 0 HB2 GLU A 19 4.312 -7.395 7.084 1.00 0.58 H new ATOM 0 HB3 GLU A 19 3.550 -8.700 6.195 1.00 0.58 H new ATOM 0 HG2 GLU A 19 5.569 -10.163 6.733 1.00 0.72 H new ATOM 0 HG3 GLU A 19 6.186 -8.868 7.739 1.00 0.72 H new ATOM 309 N LEU A 20 3.884 -6.175 4.338 1.00 0.38 N ATOM 310 CA LEU A 20 3.084 -5.558 3.297 1.00 0.49 C ATOM 311 C LEU A 20 3.813 -5.690 1.956 1.00 0.46 C ATOM 312 O LEU A 20 3.263 -6.269 1.020 1.00 0.46 O ATOM 313 CB LEU A 20 2.748 -4.117 3.698 1.00 0.59 C ATOM 314 CG LEU A 20 1.488 -3.586 3.005 1.00 0.91 C ATOM 315 CD1 LEU A 20 0.980 -2.396 3.815 1.00 2.29 C ATOM 316 CD2 LEU A 20 1.731 -3.148 1.557 1.00 1.10 C ATOM 0 H LEU A 20 4.046 -5.587 5.156 1.00 0.38 H new ATOM 0 HA LEU A 20 2.127 -6.065 3.174 1.00 0.49 H new ATOM 0 HB2 LEU A 20 2.611 -4.068 4.778 1.00 0.59 H new ATOM 0 HB3 LEU A 20 3.591 -3.471 3.454 1.00 0.59 H new ATOM 0 HG LEU A 20 0.759 -4.395 2.963 1.00 0.91 H new ATOM 0 HD11 LEU A 20 0.082 -1.994 3.347 1.00 2.29 H new ATOM 0 HD12 LEU A 20 0.747 -2.719 4.830 1.00 2.29 H new ATOM 0 HD13 LEU A 20 1.748 -1.624 3.848 1.00 2.29 H new ATOM 0 HD21 LEU A 20 0.799 -2.783 1.126 1.00 1.10 H new ATOM 0 HD22 LEU A 20 2.476 -2.352 1.538 1.00 1.10 H new ATOM 0 HD23 LEU A 20 2.092 -3.997 0.976 1.00 1.10 H new ATOM 328 N ALA A 21 5.074 -5.263 1.882 1.00 0.47 N ATOM 329 CA ALA A 21 5.885 -5.400 0.682 1.00 0.52 C ATOM 330 C ALA A 21 5.946 -6.838 0.178 1.00 0.52 C ATOM 331 O ALA A 21 5.812 -7.063 -1.020 1.00 0.52 O ATOM 332 CB ALA A 21 7.291 -4.848 0.901 1.00 0.61 C ATOM 0 H ALA A 21 5.559 -4.812 2.658 1.00 0.47 H new ATOM 0 HA ALA A 21 5.395 -4.809 -0.092 1.00 0.52 H new ATOM 0 HB1 ALA A 21 7.874 -4.964 -0.013 1.00 0.61 H new ATOM 0 HB2 ALA A 21 7.231 -3.791 1.161 1.00 0.61 H new ATOM 0 HB3 ALA A 21 7.774 -5.394 1.711 1.00 0.61 H new ATOM 338 N GLN A 22 6.139 -7.811 1.068 1.00 0.55 N ATOM 339 CA GLN A 22 6.152 -9.217 0.686 1.00 0.59 C ATOM 340 C GLN A 22 4.800 -9.664 0.116 1.00 0.60 C ATOM 341 O GLN A 22 4.774 -10.325 -0.917 1.00 0.62 O ATOM 342 CB GLN A 22 6.564 -10.093 1.871 1.00 0.69 C ATOM 343 CG GLN A 22 8.069 -9.991 2.143 1.00 1.48 C ATOM 344 CD GLN A 22 8.481 -10.810 3.364 1.00 1.75 C ATOM 345 OE1 GLN A 22 7.652 -11.171 4.193 1.00 2.29 O ATOM 346 NE2 GLN A 22 9.768 -11.119 3.486 1.00 2.90 N ATOM 0 H GLN A 22 6.289 -7.647 2.063 1.00 0.55 H new ATOM 0 HA GLN A 22 6.891 -9.337 -0.106 1.00 0.59 H new ATOM 0 HB2 GLN A 22 6.010 -9.790 2.760 1.00 0.69 H new ATOM 0 HB3 GLN A 22 6.298 -11.131 1.669 1.00 0.69 H new ATOM 0 HG2 GLN A 22 8.621 -10.338 1.269 1.00 1.48 H new ATOM 0 HG3 GLN A 22 8.341 -8.947 2.297 1.00 1.48 H new ATOM 0 HE21 GLN A 22 10.437 -10.806 2.782 1.00 2.90 H new ATOM 0 HE22 GLN A 22 10.087 -11.669 4.284 1.00 2.90 H new ATOM 355 N LYS A 23 3.683 -9.317 0.764 1.00 0.59 N ATOM 356 CA LYS A 23 2.354 -9.657 0.259 1.00 0.66 C ATOM 357 C LYS A 23 2.083 -8.959 -1.083 1.00 0.67 C ATOM 358 O LYS A 23 1.402 -9.523 -1.934 1.00 0.77 O ATOM 359 CB LYS A 23 1.248 -9.359 1.289 1.00 0.74 C ATOM 360 CG LYS A 23 1.048 -10.436 2.378 1.00 1.26 C ATOM 361 CD LYS A 23 1.759 -10.105 3.701 1.00 1.99 C ATOM 362 CE LYS A 23 1.460 -11.097 4.846 1.00 2.15 C ATOM 363 NZ LYS A 23 2.601 -11.236 5.791 1.00 3.97 N ATOM 0 H LYS A 23 3.676 -8.799 1.643 1.00 0.59 H new ATOM 0 HA LYS A 23 2.336 -10.733 0.087 1.00 0.66 H new ATOM 0 HB2 LYS A 23 1.476 -8.411 1.777 1.00 0.74 H new ATOM 0 HB3 LYS A 23 0.306 -9.226 0.757 1.00 0.74 H new ATOM 0 HG2 LYS A 23 -0.019 -10.557 2.567 1.00 1.26 H new ATOM 0 HG3 LYS A 23 1.416 -11.392 2.005 1.00 1.26 H new ATOM 0 HD2 LYS A 23 2.835 -10.082 3.527 1.00 1.99 H new ATOM 0 HD3 LYS A 23 1.466 -9.104 4.017 1.00 1.99 H new ATOM 0 HE2 LYS A 23 0.579 -10.761 5.392 1.00 2.15 H new ATOM 0 HE3 LYS A 23 1.221 -12.073 4.424 1.00 2.15 H new ATOM 0 HZ1 LYS A 23 2.745 -12.241 6.016 1.00 3.97 H new ATOM 0 HZ2 LYS A 23 3.463 -10.852 5.354 1.00 3.97 H new ATOM 0 HZ3 LYS A 23 2.393 -10.712 6.665 1.00 3.97 H new ATOM 377 N VAL A 24 2.657 -7.772 -1.302 1.00 0.58 N ATOM 378 CA VAL A 24 2.664 -7.144 -2.618 1.00 0.56 C ATOM 379 C VAL A 24 3.606 -7.896 -3.577 1.00 0.54 C ATOM 380 O VAL A 24 3.292 -8.055 -4.748 1.00 0.62 O ATOM 381 CB VAL A 24 3.040 -5.663 -2.475 1.00 0.54 C ATOM 382 CG1 VAL A 24 3.032 -4.912 -3.810 1.00 0.63 C ATOM 383 CG2 VAL A 24 2.109 -4.933 -1.502 1.00 0.56 C ATOM 0 H VAL A 24 3.124 -7.227 -0.577 1.00 0.58 H new ATOM 0 HA VAL A 24 1.667 -7.198 -3.055 1.00 0.56 H new ATOM 0 HB VAL A 24 4.058 -5.665 -2.084 1.00 0.54 H new ATOM 0 HG11 VAL A 24 3.306 -3.870 -3.643 1.00 0.63 H new ATOM 0 HG12 VAL A 24 3.749 -5.371 -4.490 1.00 0.63 H new ATOM 0 HG13 VAL A 24 2.035 -4.959 -4.248 1.00 0.63 H new ATOM 0 HG21 VAL A 24 2.408 -3.887 -1.428 1.00 0.56 H new ATOM 0 HG22 VAL A 24 1.083 -4.992 -1.866 1.00 0.56 H new ATOM 0 HG23 VAL A 24 2.173 -5.399 -0.519 1.00 0.56 H new ATOM 393 N GLY A 25 4.751 -8.378 -3.098 1.00 0.51 N ATOM 394 CA GLY A 25 5.778 -8.997 -3.925 1.00 0.53 C ATOM 395 C GLY A 25 6.766 -7.942 -4.420 1.00 0.49 C ATOM 396 O GLY A 25 7.291 -8.041 -5.527 1.00 0.53 O ATOM 0 H GLY A 25 4.993 -8.348 -2.108 1.00 0.51 H new ATOM 0 HA2 GLY A 25 6.306 -9.759 -3.352 1.00 0.53 H new ATOM 0 HA3 GLY A 25 5.316 -9.500 -4.775 1.00 0.53 H new ATOM 400 N THR A 26 7.039 -6.940 -3.582 1.00 0.48 N ATOM 401 CA THR A 26 8.047 -5.919 -3.812 1.00 0.47 C ATOM 402 C THR A 26 8.871 -5.756 -2.532 1.00 0.48 C ATOM 403 O THR A 26 8.916 -6.645 -1.684 1.00 0.56 O ATOM 404 CB THR A 26 7.376 -4.614 -4.283 1.00 0.48 C ATOM 405 OG1 THR A 26 8.349 -3.687 -4.718 1.00 0.53 O ATOM 406 CG2 THR A 26 6.534 -3.941 -3.197 1.00 0.45 C ATOM 0 H THR A 26 6.545 -6.818 -2.698 1.00 0.48 H new ATOM 0 HA THR A 26 8.731 -6.209 -4.609 1.00 0.47 H new ATOM 0 HB THR A 26 6.714 -4.902 -5.099 1.00 0.48 H new ATOM 0 HG1 THR A 26 8.026 -3.226 -5.520 1.00 0.53 H new ATOM 0 HG21 THR A 26 6.090 -3.028 -3.594 1.00 0.45 H new ATOM 0 HG22 THR A 26 5.743 -4.620 -2.877 1.00 0.45 H new ATOM 0 HG23 THR A 26 7.168 -3.695 -2.345 1.00 0.45 H new ATOM 414 N THR A 27 9.518 -4.603 -2.400 1.00 0.51 N ATOM 415 CA THR A 27 10.389 -4.231 -1.299 1.00 0.56 C ATOM 416 C THR A 27 9.767 -3.061 -0.545 1.00 0.56 C ATOM 417 O THR A 27 9.210 -2.166 -1.181 1.00 0.57 O ATOM 418 CB THR A 27 11.742 -3.829 -1.895 1.00 0.65 C ATOM 419 OG1 THR A 27 11.543 -3.044 -3.059 1.00 0.70 O ATOM 420 CG2 THR A 27 12.532 -5.082 -2.280 1.00 0.77 C ATOM 0 H THR A 27 9.442 -3.864 -3.099 1.00 0.51 H new ATOM 0 HA THR A 27 10.522 -5.058 -0.602 1.00 0.56 H new ATOM 0 HB THR A 27 12.294 -3.255 -1.151 1.00 0.65 H new ATOM 0 HG1 THR A 27 12.412 -2.789 -3.434 1.00 0.70 H new ATOM 0 HG21 THR A 27 13.493 -4.790 -2.703 1.00 0.77 H new ATOM 0 HG22 THR A 27 12.697 -5.695 -1.394 1.00 0.77 H new ATOM 0 HG23 THR A 27 11.969 -5.654 -3.018 1.00 0.77 H new ATOM 428 N GLN A 28 9.885 -3.049 0.791 1.00 0.65 N ATOM 429 CA GLN A 28 9.387 -1.989 1.668 1.00 0.69 C ATOM 430 C GLN A 28 9.641 -0.606 1.083 1.00 0.68 C ATOM 431 O GLN A 28 8.768 0.251 1.151 1.00 0.70 O ATOM 432 CB GLN A 28 10.026 -2.131 3.057 1.00 0.78 C ATOM 433 CG GLN A 28 9.856 -0.885 3.939 1.00 0.86 C ATOM 434 CD GLN A 28 10.273 -1.187 5.373 1.00 0.92 C ATOM 435 OE1 GLN A 28 9.436 -1.426 6.237 1.00 2.33 O ATOM 436 NE2 GLN A 28 11.576 -1.220 5.629 1.00 1.81 N ATOM 0 H GLN A 28 10.345 -3.802 1.303 1.00 0.65 H new ATOM 0 HA GLN A 28 8.306 -2.096 1.760 1.00 0.69 H new ATOM 0 HB2 GLN A 28 9.586 -2.989 3.565 1.00 0.78 H new ATOM 0 HB3 GLN A 28 11.089 -2.341 2.940 1.00 0.78 H new ATOM 0 HG2 GLN A 28 10.458 -0.067 3.543 1.00 0.86 H new ATOM 0 HG3 GLN A 28 8.817 -0.556 3.918 1.00 0.86 H new ATOM 0 HE21 GLN A 28 12.247 -1.016 4.888 1.00 1.81 H new ATOM 0 HE22 GLN A 28 11.906 -1.449 6.567 1.00 1.81 H new ATOM 445 N GLN A 29 10.825 -0.407 0.503 1.00 0.68 N ATOM 446 CA GLN A 29 11.228 0.816 -0.172 1.00 0.67 C ATOM 447 C GLN A 29 10.095 1.385 -1.038 1.00 0.65 C ATOM 448 O GLN A 29 9.808 2.576 -0.965 1.00 0.65 O ATOM 449 CB GLN A 29 12.508 0.530 -0.977 1.00 0.74 C ATOM 450 CG GLN A 29 13.557 1.645 -0.864 1.00 1.72 C ATOM 451 CD GLN A 29 13.293 2.802 -1.821 1.00 2.77 C ATOM 452 OE1 GLN A 29 13.587 2.708 -3.007 1.00 4.03 O ATOM 453 NE2 GLN A 29 12.755 3.911 -1.325 1.00 3.28 N ATOM 0 H GLN A 29 11.552 -1.122 0.493 1.00 0.68 H new ATOM 0 HA GLN A 29 11.444 1.591 0.563 1.00 0.67 H new ATOM 0 HB2 GLN A 29 12.945 -0.407 -0.631 1.00 0.74 H new ATOM 0 HB3 GLN A 29 12.246 0.392 -2.026 1.00 0.74 H new ATOM 0 HG2 GLN A 29 13.572 2.021 0.159 1.00 1.72 H new ATOM 0 HG3 GLN A 29 14.545 1.230 -1.066 1.00 1.72 H new ATOM 0 HE21 GLN A 29 12.519 3.964 -0.334 1.00 3.28 H new ATOM 0 HE22 GLN A 29 12.578 4.709 -1.935 1.00 3.28 H new ATOM 462 N SER A 30 9.425 0.540 -1.828 1.00 0.70 N ATOM 463 CA SER A 30 8.287 0.932 -2.649 1.00 0.76 C ATOM 464 C SER A 30 7.147 1.510 -1.809 1.00 0.73 C ATOM 465 O SER A 30 6.649 2.597 -2.105 1.00 0.80 O ATOM 466 CB SER A 30 7.826 -0.271 -3.472 1.00 0.87 C ATOM 467 OG SER A 30 8.834 -0.604 -4.406 1.00 1.11 O ATOM 0 H SER A 30 9.665 -0.448 -1.913 1.00 0.70 H new ATOM 0 HA SER A 30 8.599 1.729 -3.324 1.00 0.76 H new ATOM 0 HB2 SER A 30 7.624 -1.119 -2.818 1.00 0.87 H new ATOM 0 HB3 SER A 30 6.895 -0.039 -3.990 1.00 0.87 H new ATOM 0 HG SER A 30 8.798 -1.564 -4.598 1.00 1.11 H new ATOM 473 N ILE A 31 6.744 0.797 -0.755 1.00 0.76 N ATOM 474 CA ILE A 31 5.699 1.240 0.139 1.00 0.77 C ATOM 475 C ILE A 31 6.130 2.541 0.805 1.00 0.63 C ATOM 476 O ILE A 31 5.413 3.521 0.701 1.00 0.68 O ATOM 477 CB ILE A 31 5.353 0.137 1.147 1.00 0.87 C ATOM 478 CG1 ILE A 31 4.674 -1.051 0.453 1.00 1.31 C ATOM 479 CG2 ILE A 31 4.354 0.684 2.174 1.00 0.97 C ATOM 480 CD1 ILE A 31 5.521 -1.866 -0.525 1.00 0.64 C ATOM 0 H ILE A 31 7.143 -0.108 -0.506 1.00 0.76 H new ATOM 0 HA ILE A 31 4.784 1.442 -0.418 1.00 0.77 H new ATOM 0 HB ILE A 31 6.282 -0.186 1.618 1.00 0.87 H new ATOM 0 HG12 ILE A 31 4.305 -1.727 1.224 1.00 1.31 H new ATOM 0 HG13 ILE A 31 3.804 -0.675 -0.085 1.00 1.31 H new ATOM 0 HG21 ILE A 31 4.106 -0.098 2.892 1.00 0.97 H new ATOM 0 HG22 ILE A 31 4.798 1.531 2.698 1.00 0.97 H new ATOM 0 HG23 ILE A 31 3.448 1.008 1.663 1.00 0.97 H new ATOM 0 HD11 ILE A 31 4.919 -2.673 -0.943 1.00 0.64 H new ATOM 0 HD12 ILE A 31 5.870 -1.220 -1.330 1.00 0.64 H new ATOM 0 HD13 ILE A 31 6.379 -2.287 -0.000 1.00 0.64 H new ATOM 492 N GLU A 32 7.298 2.579 1.440 1.00 0.55 N ATOM 493 CA GLU A 32 7.865 3.779 2.045 1.00 0.47 C ATOM 494 C GLU A 32 7.809 4.976 1.083 1.00 0.55 C ATOM 495 O GLU A 32 7.344 6.054 1.451 1.00 0.66 O ATOM 496 CB GLU A 32 9.288 3.461 2.515 1.00 0.53 C ATOM 497 CG GLU A 32 9.932 4.624 3.283 1.00 0.70 C ATOM 498 CD GLU A 32 10.516 4.149 4.606 1.00 1.83 C ATOM 499 OE1 GLU A 32 11.381 3.249 4.546 1.00 2.75 O ATOM 500 OE2 GLU A 32 10.064 4.672 5.645 1.00 2.80 O ATOM 0 H GLU A 32 7.890 1.756 1.550 1.00 0.55 H new ATOM 0 HA GLU A 32 7.271 4.075 2.910 1.00 0.47 H new ATOM 0 HB2 GLU A 32 9.267 2.577 3.153 1.00 0.53 H new ATOM 0 HB3 GLU A 32 9.905 3.216 1.651 1.00 0.53 H new ATOM 0 HG2 GLU A 32 10.717 5.074 2.676 1.00 0.70 H new ATOM 0 HG3 GLU A 32 9.188 5.399 3.467 1.00 0.70 H new ATOM 507 N GLN A 33 8.243 4.791 -0.168 1.00 0.61 N ATOM 508 CA GLN A 33 8.114 5.822 -1.191 1.00 0.74 C ATOM 509 C GLN A 33 6.655 6.264 -1.316 1.00 0.82 C ATOM 510 O GLN A 33 6.348 7.453 -1.266 1.00 0.99 O ATOM 511 CB GLN A 33 8.741 5.358 -2.522 1.00 0.90 C ATOM 512 CG GLN A 33 7.833 5.361 -3.764 1.00 2.00 C ATOM 513 CD GLN A 33 8.595 4.978 -5.030 1.00 2.25 C ATOM 514 OE1 GLN A 33 8.576 5.693 -6.023 1.00 3.26 O ATOM 515 NE2 GLN A 33 9.291 3.847 -5.008 1.00 2.17 N ATOM 0 H GLN A 33 8.687 3.932 -0.493 1.00 0.61 H new ATOM 0 HA GLN A 33 8.678 6.706 -0.892 1.00 0.74 H new ATOM 0 HB2 GLN A 33 9.601 5.994 -2.730 1.00 0.90 H new ATOM 0 HB3 GLN A 33 9.120 4.345 -2.383 1.00 0.90 H new ATOM 0 HG2 GLN A 33 7.009 4.664 -3.612 1.00 2.00 H new ATOM 0 HG3 GLN A 33 7.394 6.351 -3.890 1.00 2.00 H new ATOM 0 HE21 GLN A 33 9.293 3.266 -4.170 1.00 2.17 H new ATOM 0 HE22 GLN A 33 9.823 3.560 -5.829 1.00 2.17 H new ATOM 524 N LEU A 34 5.752 5.302 -1.490 1.00 0.81 N ATOM 525 CA LEU A 34 4.331 5.578 -1.614 1.00 0.93 C ATOM 526 C LEU A 34 3.821 6.367 -0.395 1.00 0.94 C ATOM 527 O LEU A 34 3.130 7.369 -0.563 1.00 1.04 O ATOM 528 CB LEU A 34 3.571 4.263 -1.858 1.00 1.01 C ATOM 529 CG LEU A 34 2.123 4.480 -2.317 1.00 1.12 C ATOM 530 CD1 LEU A 34 2.062 5.068 -3.731 1.00 1.07 C ATOM 531 CD2 LEU A 34 1.332 3.168 -2.285 1.00 1.62 C ATOM 0 H LEU A 34 5.989 4.312 -1.548 1.00 0.81 H new ATOM 0 HA LEU A 34 4.148 6.217 -2.478 1.00 0.93 H new ATOM 0 HB2 LEU A 34 4.101 3.679 -2.611 1.00 1.01 H new ATOM 0 HB3 LEU A 34 3.571 3.675 -0.940 1.00 1.01 H new ATOM 0 HG LEU A 34 1.675 5.189 -1.621 1.00 1.12 H new ATOM 0 HD11 LEU A 34 1.021 5.208 -4.022 1.00 1.07 H new ATOM 0 HD12 LEU A 34 2.576 6.029 -3.748 1.00 1.07 H new ATOM 0 HD13 LEU A 34 2.546 4.386 -4.430 1.00 1.07 H new ATOM 0 HD21 LEU A 34 0.310 3.351 -2.615 1.00 1.62 H new ATOM 0 HD22 LEU A 34 1.803 2.443 -2.949 1.00 1.62 H new ATOM 0 HD23 LEU A 34 1.320 2.775 -1.268 1.00 1.62 H new ATOM 543 N GLU A 35 4.200 5.963 0.823 1.00 0.87 N ATOM 544 CA GLU A 35 3.858 6.616 2.081 1.00 0.88 C ATOM 545 C GLU A 35 4.364 8.063 2.079 1.00 0.94 C ATOM 546 O GLU A 35 3.624 8.985 2.415 1.00 1.14 O ATOM 547 CB GLU A 35 4.431 5.813 3.267 1.00 0.78 C ATOM 548 CG GLU A 35 3.976 4.333 3.281 1.00 0.87 C ATOM 549 CD GLU A 35 3.269 3.835 4.546 1.00 1.34 C ATOM 550 OE1 GLU A 35 3.063 4.654 5.470 1.00 2.57 O ATOM 551 OE2 GLU A 35 2.934 2.629 4.560 1.00 2.16 O ATOM 0 H GLU A 35 4.779 5.134 0.959 1.00 0.87 H new ATOM 0 HA GLU A 35 2.774 6.644 2.191 1.00 0.88 H new ATOM 0 HB2 GLU A 35 5.520 5.851 3.230 1.00 0.78 H new ATOM 0 HB3 GLU A 35 4.127 6.288 4.200 1.00 0.78 H new ATOM 0 HG2 GLU A 35 3.307 4.176 2.435 1.00 0.87 H new ATOM 0 HG3 GLU A 35 4.853 3.707 3.114 1.00 0.87 H new ATOM 558 N ASN A 36 5.600 8.265 1.614 1.00 0.82 N ATOM 559 CA ASN A 36 6.202 9.581 1.421 1.00 0.91 C ATOM 560 C ASN A 36 5.597 10.336 0.227 1.00 0.92 C ATOM 561 O ASN A 36 6.010 11.461 -0.040 1.00 0.98 O ATOM 562 CB ASN A 36 7.724 9.449 1.244 1.00 1.04 C ATOM 563 CG ASN A 36 8.457 8.994 2.505 1.00 1.95 C ATOM 564 OD1 ASN A 36 7.999 9.216 3.620 1.00 3.39 O ATOM 565 ND2 ASN A 36 9.622 8.375 2.340 1.00 2.22 N ATOM 0 H ASN A 36 6.222 7.498 1.356 1.00 0.82 H new ATOM 0 HA ASN A 36 5.986 10.165 2.316 1.00 0.91 H new ATOM 0 HB2 ASN A 36 7.926 8.739 0.442 1.00 1.04 H new ATOM 0 HB3 ASN A 36 8.128 10.411 0.928 1.00 1.04 H new ATOM 0 HD21 ASN A 36 10.158 8.072 3.153 1.00 2.22 H new ATOM 0 HD22 ASN A 36 9.980 8.203 1.400 1.00 2.22 H new ATOM 572 N GLY A 37 4.613 9.765 -0.480 1.00 1.06 N ATOM 573 CA GLY A 37 3.836 10.464 -1.493 1.00 1.47 C ATOM 574 C GLY A 37 4.694 10.884 -2.683 1.00 1.04 C ATOM 575 O GLY A 37 4.824 12.069 -2.976 1.00 1.50 O ATOM 0 H GLY A 37 4.336 8.791 -0.357 1.00 1.06 H new ATOM 0 HA2 GLY A 37 3.028 9.820 -1.838 1.00 1.47 H new ATOM 0 HA3 GLY A 37 3.373 11.346 -1.050 1.00 1.47 H new ATOM 579 N LYS A 38 5.267 9.903 -3.386 1.00 1.12 N ATOM 580 CA LYS A 38 6.178 10.146 -4.498 1.00 1.88 C ATOM 581 C LYS A 38 6.050 9.025 -5.537 1.00 1.92 C ATOM 582 O LYS A 38 7.049 8.463 -5.977 1.00 2.96 O ATOM 583 CB LYS A 38 7.613 10.364 -3.966 1.00 2.62 C ATOM 584 CG LYS A 38 7.936 9.462 -2.766 1.00 2.92 C ATOM 585 CD LYS A 38 9.374 9.523 -2.234 1.00 3.32 C ATOM 586 CE LYS A 38 10.374 8.860 -3.190 1.00 4.39 C ATOM 587 NZ LYS A 38 10.963 9.827 -4.134 1.00 4.83 N ATOM 0 H LYS A 38 5.108 8.914 -3.195 1.00 1.12 H new ATOM 0 HA LYS A 38 5.911 11.065 -5.020 1.00 1.88 H new ATOM 0 HB2 LYS A 38 8.327 10.170 -4.766 1.00 2.62 H new ATOM 0 HB3 LYS A 38 7.735 11.408 -3.676 1.00 2.62 H new ATOM 0 HG2 LYS A 38 7.259 9.721 -1.952 1.00 2.92 H new ATOM 0 HG3 LYS A 38 7.718 8.431 -3.045 1.00 2.92 H new ATOM 0 HD2 LYS A 38 9.658 10.564 -2.078 1.00 3.32 H new ATOM 0 HD3 LYS A 38 9.421 9.031 -1.263 1.00 3.32 H new ATOM 0 HE2 LYS A 38 11.169 8.388 -2.612 1.00 4.39 H new ATOM 0 HE3 LYS A 38 9.872 8.069 -3.748 1.00 4.39 H new ATOM 0 HZ1 LYS A 38 11.026 9.396 -5.078 1.00 4.83 H new ATOM 0 HZ2 LYS A 38 10.364 10.676 -4.180 1.00 4.83 H new ATOM 0 HZ3 LYS A 38 11.915 10.093 -3.810 1.00 4.83 H new ATOM 601 N THR A 39 4.807 8.737 -5.940 1.00 1.30 N ATOM 602 CA THR A 39 4.456 7.723 -6.929 1.00 1.39 C ATOM 603 C THR A 39 3.183 8.182 -7.648 1.00 1.39 C ATOM 604 O THR A 39 2.288 8.709 -6.991 1.00 1.51 O ATOM 605 CB THR A 39 4.183 6.383 -6.223 1.00 1.73 C ATOM 606 OG1 THR A 39 5.099 6.151 -5.169 1.00 3.28 O ATOM 607 CG2 THR A 39 4.252 5.204 -7.197 1.00 1.38 C ATOM 0 H THR A 39 3.991 9.224 -5.570 1.00 1.30 H new ATOM 0 HA THR A 39 5.273 7.591 -7.639 1.00 1.39 H new ATOM 0 HB THR A 39 3.174 6.457 -5.817 1.00 1.73 H new ATOM 0 HG1 THR A 39 4.896 5.293 -4.742 1.00 3.28 H new ATOM 0 HG21 THR A 39 4.054 4.276 -6.660 1.00 1.38 H new ATOM 0 HG22 THR A 39 3.507 5.336 -7.981 1.00 1.38 H new ATOM 0 HG23 THR A 39 5.245 5.159 -7.644 1.00 1.38 H new ATOM 615 N LYS A 40 3.077 7.971 -8.967 1.00 1.73 N ATOM 616 CA LYS A 40 1.888 8.270 -9.748 1.00 1.99 C ATOM 617 C LYS A 40 1.033 7.007 -9.885 1.00 1.69 C ATOM 618 O LYS A 40 -0.159 7.031 -9.588 1.00 1.73 O ATOM 619 CB LYS A 40 2.325 8.883 -11.095 1.00 2.62 C ATOM 620 CG LYS A 40 1.461 8.468 -12.294 1.00 3.35 C ATOM 621 CD LYS A 40 1.583 9.460 -13.459 1.00 3.91 C ATOM 622 CE LYS A 40 0.686 10.699 -13.287 1.00 4.09 C ATOM 623 NZ LYS A 40 -0.684 10.484 -13.799 1.00 5.33 N ATOM 0 H LYS A 40 3.836 7.579 -9.524 1.00 1.73 H new ATOM 0 HA LYS A 40 1.256 9.007 -9.253 1.00 1.99 H new ATOM 0 HB2 LYS A 40 2.306 9.969 -11.008 1.00 2.62 H new ATOM 0 HB3 LYS A 40 3.358 8.597 -11.292 1.00 2.62 H new ATOM 0 HG2 LYS A 40 1.760 7.475 -12.630 1.00 3.35 H new ATOM 0 HG3 LYS A 40 0.418 8.399 -11.984 1.00 3.35 H new ATOM 0 HD2 LYS A 40 2.621 9.779 -13.551 1.00 3.91 H new ATOM 0 HD3 LYS A 40 1.322 8.955 -14.389 1.00 3.91 H new ATOM 0 HE2 LYS A 40 0.638 10.964 -12.231 1.00 4.09 H new ATOM 0 HE3 LYS A 40 1.136 11.544 -13.808 1.00 4.09 H new ATOM 0 HZ1 LYS A 40 -1.246 11.348 -13.659 1.00 5.33 H new ATOM 0 HZ2 LYS A 40 -0.644 10.257 -14.813 1.00 5.33 H new ATOM 0 HZ3 LYS A 40 -1.127 9.696 -13.285 1.00 5.33 H new ATOM 637 N ARG A 41 1.609 5.929 -10.424 1.00 1.54 N ATOM 638 CA ARG A 41 0.870 4.708 -10.713 1.00 1.30 C ATOM 639 C ARG A 41 1.815 3.517 -10.546 1.00 1.20 C ATOM 640 O ARG A 41 2.534 3.181 -11.485 1.00 1.46 O ATOM 641 CB ARG A 41 0.254 4.787 -12.126 1.00 1.42 C ATOM 642 CG ARG A 41 -0.924 3.818 -12.301 1.00 1.29 C ATOM 643 CD ARG A 41 -2.200 4.325 -11.605 1.00 1.68 C ATOM 644 NE ARG A 41 -2.790 5.479 -12.302 1.00 2.61 N ATOM 645 CZ ARG A 41 -3.693 5.409 -13.294 1.00 2.92 C ATOM 646 NH1 ARG A 41 -4.077 4.220 -13.770 1.00 3.19 N ATOM 647 NH2 ARG A 41 -4.210 6.531 -13.806 1.00 4.06 N ATOM 0 H ARG A 41 2.598 5.883 -10.670 1.00 1.54 H new ATOM 0 HA ARG A 41 0.040 4.581 -10.018 1.00 1.30 H new ATOM 0 HB2 ARG A 41 -0.084 5.806 -12.316 1.00 1.42 H new ATOM 0 HB3 ARG A 41 1.020 4.562 -12.868 1.00 1.42 H new ATOM 0 HG2 ARG A 41 -1.123 3.678 -13.364 1.00 1.29 H new ATOM 0 HG3 ARG A 41 -0.654 2.843 -11.896 1.00 1.29 H new ATOM 0 HD2 ARG A 41 -2.931 3.518 -11.557 1.00 1.68 H new ATOM 0 HD3 ARG A 41 -1.966 4.604 -10.578 1.00 1.68 H new ATOM 0 HE ARG A 41 -2.489 6.408 -12.008 1.00 2.61 H new ATOM 0 HH11 ARG A 41 -3.684 3.363 -13.380 1.00 3.19 H new ATOM 0 HH12 ARG A 41 -4.763 4.170 -14.523 1.00 3.19 H new ATOM 0 HH21 ARG A 41 -3.919 7.439 -13.443 1.00 4.06 H new ATOM 0 HH22 ARG A 41 -4.896 6.479 -14.559 1.00 4.06 H new ATOM 661 N PRO A 42 1.872 2.900 -9.360 1.00 0.95 N ATOM 662 CA PRO A 42 2.753 1.772 -9.151 1.00 0.96 C ATOM 663 C PRO A 42 2.228 0.550 -9.911 1.00 0.94 C ATOM 664 O PRO A 42 1.042 0.229 -9.829 1.00 1.18 O ATOM 665 CB PRO A 42 2.785 1.549 -7.640 1.00 0.84 C ATOM 666 CG PRO A 42 1.575 2.287 -7.063 1.00 0.63 C ATOM 667 CD PRO A 42 1.091 3.222 -8.175 1.00 0.76 C ATOM 0 HA PRO A 42 3.760 1.949 -9.528 1.00 0.96 H new ATOM 0 HB2 PRO A 42 2.739 0.486 -7.404 1.00 0.84 H new ATOM 0 HB3 PRO A 42 3.712 1.930 -7.212 1.00 0.84 H new ATOM 0 HG2 PRO A 42 0.792 1.587 -6.772 1.00 0.63 H new ATOM 0 HG3 PRO A 42 1.848 2.849 -6.170 1.00 0.63 H new ATOM 0 HD2 PRO A 42 0.027 3.082 -8.363 1.00 0.76 H new ATOM 0 HD3 PRO A 42 1.230 4.265 -7.891 1.00 0.76 H new ATOM 675 N ARG A 43 3.121 -0.172 -10.598 1.00 0.95 N ATOM 676 CA ARG A 43 2.801 -1.454 -11.226 1.00 0.96 C ATOM 677 C ARG A 43 2.144 -2.399 -10.227 1.00 0.82 C ATOM 678 O ARG A 43 1.239 -3.144 -10.588 1.00 0.83 O ATOM 679 CB ARG A 43 4.071 -2.124 -11.775 1.00 1.14 C ATOM 680 CG ARG A 43 4.263 -1.891 -13.282 1.00 2.23 C ATOM 681 CD ARG A 43 4.220 -3.201 -14.095 1.00 3.21 C ATOM 682 NE ARG A 43 5.305 -3.253 -15.087 1.00 3.91 N ATOM 683 CZ ARG A 43 6.599 -3.464 -14.787 1.00 4.00 C ATOM 684 NH1 ARG A 43 6.956 -3.689 -13.518 1.00 3.89 N ATOM 685 NH2 ARG A 43 7.525 -3.434 -15.751 1.00 5.18 N ATOM 0 H ARG A 43 4.089 0.120 -10.733 1.00 0.95 H new ATOM 0 HA ARG A 43 2.110 -1.252 -12.045 1.00 0.96 H new ATOM 0 HB2 ARG A 43 4.939 -1.741 -11.239 1.00 1.14 H new ATOM 0 HB3 ARG A 43 4.024 -3.196 -11.581 1.00 1.14 H new ATOM 0 HG2 ARG A 43 3.486 -1.218 -13.644 1.00 2.23 H new ATOM 0 HG3 ARG A 43 5.219 -1.394 -13.450 1.00 2.23 H new ATOM 0 HD2 ARG A 43 4.301 -4.053 -13.420 1.00 3.21 H new ATOM 0 HD3 ARG A 43 3.258 -3.286 -14.601 1.00 3.21 H new ATOM 0 HE ARG A 43 5.060 -3.120 -16.068 1.00 3.91 H new ATOM 0 HH11 ARG A 43 6.248 -3.700 -12.783 1.00 3.89 H new ATOM 0 HH12 ARG A 43 7.936 -3.850 -13.285 1.00 3.89 H new ATOM 0 HH21 ARG A 43 7.251 -3.251 -16.716 1.00 5.18 H new ATOM 0 HH22 ARG A 43 8.506 -3.594 -15.521 1.00 5.18 H new ATOM 699 N PHE A 44 2.573 -2.322 -8.969 1.00 0.72 N ATOM 700 CA PHE A 44 2.045 -3.137 -7.898 1.00 0.54 C ATOM 701 C PHE A 44 0.740 -2.594 -7.311 1.00 0.55 C ATOM 702 O PHE A 44 0.355 -3.004 -6.223 1.00 0.50 O ATOM 703 CB PHE A 44 3.133 -3.291 -6.833 1.00 0.42 C ATOM 704 CG PHE A 44 3.658 -1.994 -6.239 1.00 0.46 C ATOM 705 CD1 PHE A 44 2.918 -1.304 -5.260 1.00 1.77 C ATOM 706 CD2 PHE A 44 4.892 -1.474 -6.668 1.00 1.89 C ATOM 707 CE1 PHE A 44 3.386 -0.085 -4.742 1.00 1.81 C ATOM 708 CE2 PHE A 44 5.352 -0.245 -6.167 1.00 1.95 C ATOM 709 CZ PHE A 44 4.600 0.450 -5.202 1.00 0.75 C ATOM 0 H PHE A 44 3.307 -1.680 -8.670 1.00 0.72 H new ATOM 0 HA PHE A 44 1.778 -4.113 -8.302 1.00 0.54 H new ATOM 0 HB2 PHE A 44 2.740 -3.907 -6.024 1.00 0.42 H new ATOM 0 HB3 PHE A 44 3.970 -3.835 -7.270 1.00 0.42 H new ATOM 0 HD1 PHE A 44 1.984 -1.715 -4.905 1.00 1.77 H new ATOM 0 HD2 PHE A 44 5.487 -2.021 -7.384 1.00 1.89 H new ATOM 0 HE1 PHE A 44 2.813 0.440 -3.992 1.00 1.81 H new ATOM 0 HE2 PHE A 44 6.285 0.167 -6.523 1.00 1.95 H new ATOM 0 HZ PHE A 44 4.956 1.394 -4.816 1.00 0.75 H new ATOM 719 N LEU A 45 0.008 -1.726 -8.014 1.00 0.66 N ATOM 720 CA LEU A 45 -1.341 -1.347 -7.606 1.00 0.81 C ATOM 721 C LEU A 45 -2.234 -2.538 -7.241 1.00 0.74 C ATOM 722 O LEU A 45 -2.695 -2.604 -6.103 1.00 0.68 O ATOM 723 CB LEU A 45 -2.012 -0.478 -8.679 1.00 1.15 C ATOM 724 CG LEU A 45 -2.044 0.979 -8.228 1.00 1.15 C ATOM 725 CD1 LEU A 45 -2.234 1.873 -9.445 1.00 2.73 C ATOM 726 CD2 LEU A 45 -3.149 1.234 -7.198 1.00 1.48 C ATOM 0 H LEU A 45 0.330 -1.274 -8.869 1.00 0.66 H new ATOM 0 HA LEU A 45 -1.223 -0.766 -6.692 1.00 0.81 H new ATOM 0 HB2 LEU A 45 -1.468 -0.564 -9.620 1.00 1.15 H new ATOM 0 HB3 LEU A 45 -3.026 -0.832 -8.863 1.00 1.15 H new ATOM 0 HG LEU A 45 -1.096 1.210 -7.742 1.00 1.15 H new ATOM 0 HD11 LEU A 45 -2.258 2.916 -9.130 1.00 2.73 H new ATOM 0 HD12 LEU A 45 -1.408 1.722 -10.140 1.00 2.73 H new ATOM 0 HD13 LEU A 45 -3.173 1.621 -9.938 1.00 2.73 H new ATOM 0 HD21 LEU A 45 -3.137 2.283 -6.904 1.00 1.48 H new ATOM 0 HD22 LEU A 45 -4.117 0.991 -7.636 1.00 1.48 H new ATOM 0 HD23 LEU A 45 -2.980 0.609 -6.321 1.00 1.48 H new ATOM 738 N PRO A 46 -2.516 -3.466 -8.172 1.00 0.77 N ATOM 739 CA PRO A 46 -3.416 -4.567 -7.891 1.00 0.76 C ATOM 740 C PRO A 46 -2.811 -5.468 -6.819 1.00 0.65 C ATOM 741 O PRO A 46 -3.529 -5.972 -5.962 1.00 0.69 O ATOM 742 CB PRO A 46 -3.649 -5.286 -9.221 1.00 0.87 C ATOM 743 CG PRO A 46 -2.456 -4.898 -10.096 1.00 0.93 C ATOM 744 CD PRO A 46 -1.912 -3.603 -9.488 1.00 0.84 C ATOM 0 HA PRO A 46 -4.374 -4.234 -7.492 1.00 0.76 H new ATOM 0 HB2 PRO A 46 -3.702 -6.366 -9.082 1.00 0.87 H new ATOM 0 HB3 PRO A 46 -4.590 -4.977 -9.677 1.00 0.87 H new ATOM 0 HG2 PRO A 46 -1.698 -5.681 -10.096 1.00 0.93 H new ATOM 0 HG3 PRO A 46 -2.760 -4.748 -11.132 1.00 0.93 H new ATOM 0 HD2 PRO A 46 -0.825 -3.639 -9.412 1.00 0.84 H new ATOM 0 HD3 PRO A 46 -2.159 -2.748 -10.117 1.00 0.84 H new ATOM 752 N GLU A 47 -1.487 -5.637 -6.829 1.00 0.53 N ATOM 753 CA GLU A 47 -0.789 -6.383 -5.801 1.00 0.40 C ATOM 754 C GLU A 47 -1.059 -5.780 -4.418 1.00 0.33 C ATOM 755 O GLU A 47 -1.514 -6.491 -3.534 1.00 0.36 O ATOM 756 CB GLU A 47 0.700 -6.448 -6.134 1.00 0.34 C ATOM 757 CG GLU A 47 0.959 -7.251 -7.417 1.00 0.60 C ATOM 758 CD GLU A 47 2.424 -7.224 -7.841 1.00 1.60 C ATOM 759 OE1 GLU A 47 3.066 -6.174 -7.615 1.00 3.04 O ATOM 760 OE2 GLU A 47 2.859 -8.232 -8.439 1.00 2.31 O ATOM 0 H GLU A 47 -0.877 -5.258 -7.553 1.00 0.53 H new ATOM 0 HA GLU A 47 -1.164 -7.406 -5.771 1.00 0.40 H new ATOM 0 HB2 GLU A 47 1.091 -5.437 -6.252 1.00 0.34 H new ATOM 0 HB3 GLU A 47 1.239 -6.904 -5.304 1.00 0.34 H new ATOM 0 HG2 GLU A 47 0.648 -8.284 -7.263 1.00 0.60 H new ATOM 0 HG3 GLU A 47 0.344 -6.850 -8.223 1.00 0.60 H new ATOM 767 N LEU A 48 -0.840 -4.478 -4.219 1.00 0.34 N ATOM 768 CA LEU A 48 -1.034 -3.827 -2.926 1.00 0.39 C ATOM 769 C LEU A 48 -2.514 -3.842 -2.543 1.00 0.41 C ATOM 770 O LEU A 48 -2.865 -4.145 -1.398 1.00 0.44 O ATOM 771 CB LEU A 48 -0.409 -2.420 -2.947 1.00 0.50 C ATOM 772 CG LEU A 48 -0.193 -1.811 -1.545 1.00 0.66 C ATOM 773 CD1 LEU A 48 1.175 -1.120 -1.449 1.00 1.87 C ATOM 774 CD2 LEU A 48 -1.251 -0.760 -1.210 1.00 1.59 C ATOM 0 H LEU A 48 -0.522 -3.846 -4.954 1.00 0.34 H new ATOM 0 HA LEU A 48 -0.516 -4.380 -2.143 1.00 0.39 H new ATOM 0 HB2 LEU A 48 0.550 -2.467 -3.464 1.00 0.50 H new ATOM 0 HB3 LEU A 48 -1.051 -1.756 -3.526 1.00 0.50 H new ATOM 0 HG LEU A 48 -0.259 -2.643 -0.844 1.00 0.66 H new ATOM 0 HD11 LEU A 48 1.301 -0.700 -0.451 1.00 1.87 H new ATOM 0 HD12 LEU A 48 1.964 -1.847 -1.639 1.00 1.87 H new ATOM 0 HD13 LEU A 48 1.232 -0.322 -2.189 1.00 1.87 H new ATOM 0 HD21 LEU A 48 -1.062 -0.357 -0.215 1.00 1.59 H new ATOM 0 HD22 LEU A 48 -1.207 0.046 -1.942 1.00 1.59 H new ATOM 0 HD23 LEU A 48 -2.240 -1.219 -1.234 1.00 1.59 H new ATOM 786 N ALA A 49 -3.384 -3.559 -3.516 1.00 0.48 N ATOM 787 CA ALA A 49 -4.823 -3.624 -3.322 1.00 0.57 C ATOM 788 C ALA A 49 -5.238 -5.014 -2.843 1.00 0.57 C ATOM 789 O ALA A 49 -5.995 -5.127 -1.885 1.00 0.62 O ATOM 790 CB ALA A 49 -5.566 -3.219 -4.600 1.00 0.63 C ATOM 0 H ALA A 49 -3.105 -3.280 -4.456 1.00 0.48 H new ATOM 0 HA ALA A 49 -5.100 -2.911 -2.546 1.00 0.57 H new ATOM 0 HB1 ALA A 49 -6.641 -3.276 -4.429 1.00 0.63 H new ATOM 0 HB2 ALA A 49 -5.295 -2.199 -4.871 1.00 0.63 H new ATOM 0 HB3 ALA A 49 -5.291 -3.894 -5.410 1.00 0.63 H new ATOM 796 N SER A 50 -4.725 -6.069 -3.480 1.00 0.56 N ATOM 797 CA SER A 50 -5.039 -7.448 -3.135 1.00 0.60 C ATOM 798 C SER A 50 -4.423 -7.836 -1.787 1.00 0.57 C ATOM 799 O SER A 50 -5.070 -8.488 -0.973 1.00 0.69 O ATOM 800 CB SER A 50 -4.603 -8.387 -4.270 1.00 0.66 C ATOM 801 OG SER A 50 -3.199 -8.476 -4.383 1.00 2.05 O ATOM 0 H SER A 50 -4.072 -5.983 -4.259 1.00 0.56 H new ATOM 0 HA SER A 50 -6.118 -7.547 -3.020 1.00 0.60 H new ATOM 0 HB2 SER A 50 -5.015 -9.381 -4.094 1.00 0.66 H new ATOM 0 HB3 SER A 50 -5.019 -8.031 -5.213 1.00 0.66 H new ATOM 0 HG SER A 50 -2.791 -7.649 -4.051 1.00 2.05 H new ATOM 807 N ALA A 51 -3.174 -7.423 -1.555 1.00 0.48 N ATOM 808 CA ALA A 51 -2.393 -7.726 -0.367 1.00 0.55 C ATOM 809 C ALA A 51 -3.120 -7.230 0.871 1.00 0.59 C ATOM 810 O ALA A 51 -3.304 -7.972 1.832 1.00 0.72 O ATOM 811 CB ALA A 51 -1.020 -7.055 -0.467 1.00 0.56 C ATOM 0 H ALA A 51 -2.664 -6.844 -2.222 1.00 0.48 H new ATOM 0 HA ALA A 51 -2.261 -8.805 -0.292 1.00 0.55 H new ATOM 0 HB1 ALA A 51 -0.437 -7.284 0.425 1.00 0.56 H new ATOM 0 HB2 ALA A 51 -0.497 -7.427 -1.348 1.00 0.56 H new ATOM 0 HB3 ALA A 51 -1.148 -5.976 -0.550 1.00 0.56 H new ATOM 817 N LEU A 52 -3.521 -5.956 0.851 1.00 0.58 N ATOM 818 CA LEU A 52 -4.304 -5.404 1.938 1.00 0.67 C ATOM 819 C LEU A 52 -5.733 -5.936 1.855 1.00 0.71 C ATOM 820 O LEU A 52 -6.314 -6.312 2.868 1.00 1.04 O ATOM 821 CB LEU A 52 -4.231 -3.870 1.898 1.00 0.73 C ATOM 822 CG LEU A 52 -2.832 -3.345 2.265 1.00 1.05 C ATOM 823 CD1 LEU A 52 -2.757 -1.848 1.945 1.00 2.03 C ATOM 824 CD2 LEU A 52 -2.505 -3.567 3.751 1.00 1.42 C ATOM 0 H LEU A 52 -3.314 -5.300 0.098 1.00 0.58 H new ATOM 0 HA LEU A 52 -3.901 -5.716 2.901 1.00 0.67 H new ATOM 0 HB2 LEU A 52 -4.498 -3.521 0.900 1.00 0.73 H new ATOM 0 HB3 LEU A 52 -4.966 -3.455 2.588 1.00 0.73 H new ATOM 0 HG LEU A 52 -2.100 -3.900 1.678 1.00 1.05 H new ATOM 0 HD11 LEU A 52 -1.768 -1.470 2.203 1.00 2.03 H new ATOM 0 HD12 LEU A 52 -2.938 -1.694 0.881 1.00 2.03 H new ATOM 0 HD13 LEU A 52 -3.511 -1.314 2.523 1.00 2.03 H new ATOM 0 HD21 LEU A 52 -1.508 -3.182 3.966 1.00 1.42 H new ATOM 0 HD22 LEU A 52 -3.237 -3.044 4.367 1.00 1.42 H new ATOM 0 HD23 LEU A 52 -2.538 -4.633 3.975 1.00 1.42 H new ATOM 836 N GLY A 53 -6.313 -5.941 0.658 1.00 0.58 N ATOM 837 CA GLY A 53 -7.709 -6.264 0.433 1.00 0.63 C ATOM 838 C GLY A 53 -8.514 -4.969 0.446 1.00 0.62 C ATOM 839 O GLY A 53 -9.367 -4.775 1.313 1.00 0.83 O ATOM 0 H GLY A 53 -5.809 -5.714 -0.199 1.00 0.58 H new ATOM 0 HA2 GLY A 53 -7.830 -6.776 -0.522 1.00 0.63 H new ATOM 0 HA3 GLY A 53 -8.070 -6.942 1.206 1.00 0.63 H new ATOM 843 N VAL A 54 -8.202 -4.075 -0.498 1.00 0.47 N ATOM 844 CA VAL A 54 -8.937 -2.852 -0.813 1.00 0.46 C ATOM 845 C VAL A 54 -9.093 -2.770 -2.335 1.00 0.39 C ATOM 846 O VAL A 54 -8.511 -3.582 -3.052 1.00 0.41 O ATOM 847 CB VAL A 54 -8.210 -1.606 -0.263 1.00 0.53 C ATOM 848 CG1 VAL A 54 -8.120 -1.607 1.269 1.00 0.85 C ATOM 849 CG2 VAL A 54 -6.801 -1.439 -0.850 1.00 0.58 C ATOM 0 H VAL A 54 -7.383 -4.195 -1.095 1.00 0.47 H new ATOM 0 HA VAL A 54 -9.918 -2.879 -0.339 1.00 0.46 H new ATOM 0 HB VAL A 54 -8.822 -0.760 -0.577 1.00 0.53 H new ATOM 0 HG11 VAL A 54 -7.600 -0.709 1.604 1.00 0.85 H new ATOM 0 HG12 VAL A 54 -9.124 -1.624 1.692 1.00 0.85 H new ATOM 0 HG13 VAL A 54 -7.572 -2.489 1.601 1.00 0.85 H new ATOM 0 HG21 VAL A 54 -6.335 -0.548 -0.430 1.00 0.58 H new ATOM 0 HG22 VAL A 54 -6.199 -2.314 -0.605 1.00 0.58 H new ATOM 0 HG23 VAL A 54 -6.868 -1.337 -1.933 1.00 0.58 H new ATOM 859 N SER A 55 -9.856 -1.796 -2.836 1.00 0.43 N ATOM 860 CA SER A 55 -10.050 -1.571 -4.258 1.00 0.47 C ATOM 861 C SER A 55 -8.960 -0.646 -4.815 1.00 0.41 C ATOM 862 O SER A 55 -8.515 0.296 -4.154 1.00 0.39 O ATOM 863 CB SER A 55 -11.453 -0.985 -4.456 1.00 0.61 C ATOM 864 OG SER A 55 -11.718 -0.043 -3.432 1.00 0.72 O ATOM 0 H SER A 55 -10.363 -1.133 -2.249 1.00 0.43 H new ATOM 0 HA SER A 55 -9.970 -2.509 -4.808 1.00 0.47 H new ATOM 0 HB2 SER A 55 -11.525 -0.507 -5.433 1.00 0.61 H new ATOM 0 HB3 SER A 55 -12.198 -1.781 -4.435 1.00 0.61 H new ATOM 0 HG SER A 55 -12.179 -0.487 -2.690 1.00 0.72 H new ATOM 870 N VAL A 56 -8.543 -0.896 -6.058 1.00 0.45 N ATOM 871 CA VAL A 56 -7.612 -0.039 -6.785 1.00 0.46 C ATOM 872 C VAL A 56 -8.153 1.394 -6.798 1.00 0.46 C ATOM 873 O VAL A 56 -7.427 2.338 -6.495 1.00 0.48 O ATOM 874 CB VAL A 56 -7.425 -0.610 -8.203 1.00 0.56 C ATOM 875 CG1 VAL A 56 -6.570 0.284 -9.115 1.00 0.63 C ATOM 876 CG2 VAL A 56 -6.819 -2.025 -8.136 1.00 0.81 C ATOM 0 H VAL A 56 -8.848 -1.710 -6.592 1.00 0.45 H new ATOM 0 HA VAL A 56 -6.636 -0.014 -6.301 1.00 0.46 H new ATOM 0 HB VAL A 56 -8.419 -0.651 -8.648 1.00 0.56 H new ATOM 0 HG11 VAL A 56 -6.480 -0.179 -10.098 1.00 0.63 H new ATOM 0 HG12 VAL A 56 -7.044 1.260 -9.216 1.00 0.63 H new ATOM 0 HG13 VAL A 56 -5.578 0.406 -8.679 1.00 0.63 H new ATOM 0 HG21 VAL A 56 -6.693 -2.415 -9.146 1.00 0.81 H new ATOM 0 HG22 VAL A 56 -5.849 -1.982 -7.640 1.00 0.81 H new ATOM 0 HG23 VAL A 56 -7.485 -2.680 -7.575 1.00 0.81 H new ATOM 886 N ASP A 57 -9.439 1.550 -7.109 1.00 0.51 N ATOM 887 CA ASP A 57 -10.152 2.820 -7.139 1.00 0.55 C ATOM 888 C ASP A 57 -9.883 3.610 -5.860 1.00 0.49 C ATOM 889 O ASP A 57 -9.712 4.830 -5.892 1.00 0.60 O ATOM 890 CB ASP A 57 -11.667 2.571 -7.276 1.00 0.65 C ATOM 891 CG ASP A 57 -12.013 1.431 -8.227 1.00 1.75 C ATOM 892 OD1 ASP A 57 -11.633 0.290 -7.869 1.00 3.04 O ATOM 893 OD2 ASP A 57 -12.614 1.719 -9.282 1.00 2.78 O ATOM 0 H ASP A 57 -10.035 0.760 -7.357 1.00 0.51 H new ATOM 0 HA ASP A 57 -9.799 3.394 -7.995 1.00 0.55 H new ATOM 0 HB2 ASP A 57 -12.081 2.351 -6.292 1.00 0.65 H new ATOM 0 HB3 ASP A 57 -12.147 3.485 -7.627 1.00 0.65 H new ATOM 898 N TRP A 58 -9.846 2.903 -4.729 1.00 0.43 N ATOM 899 CA TRP A 58 -9.563 3.502 -3.443 1.00 0.45 C ATOM 900 C TRP A 58 -8.070 3.779 -3.299 1.00 0.47 C ATOM 901 O TRP A 58 -7.689 4.844 -2.836 1.00 0.59 O ATOM 902 CB TRP A 58 -10.073 2.615 -2.312 1.00 0.47 C ATOM 903 CG TRP A 58 -9.941 3.240 -0.965 1.00 0.54 C ATOM 904 CD1 TRP A 58 -10.724 4.232 -0.490 1.00 0.76 C ATOM 905 CD2 TRP A 58 -8.950 2.979 0.070 1.00 0.50 C ATOM 906 NE1 TRP A 58 -10.332 4.559 0.787 1.00 0.80 N ATOM 907 CE2 TRP A 58 -9.250 3.803 1.194 1.00 0.68 C ATOM 908 CE3 TRP A 58 -7.812 2.147 0.162 1.00 0.45 C ATOM 909 CZ2 TRP A 58 -8.493 3.753 2.375 1.00 0.74 C ATOM 910 CZ3 TRP A 58 -7.014 2.138 1.321 1.00 0.57 C ATOM 911 CH2 TRP A 58 -7.383 2.899 2.442 1.00 0.70 C ATOM 0 H TRP A 58 -10.013 1.898 -4.689 1.00 0.43 H new ATOM 0 HA TRP A 58 -10.088 4.455 -3.381 1.00 0.45 H new ATOM 0 HB2 TRP A 58 -11.121 2.375 -2.492 1.00 0.47 H new ATOM 0 HB3 TRP A 58 -9.524 1.673 -2.323 1.00 0.47 H new ATOM 0 HD1 TRP A 58 -11.535 4.698 -1.031 1.00 0.76 H new ATOM 0 HE1 TRP A 58 -10.784 5.271 1.362 1.00 0.80 H new ATOM 0 HE3 TRP A 58 -7.551 1.509 -0.669 1.00 0.45 H new ATOM 0 HZ2 TRP A 58 -8.763 4.366 3.223 1.00 0.74 H new ATOM 0 HZ3 TRP A 58 -6.113 1.543 1.349 1.00 0.57 H new ATOM 0 HH2 TRP A 58 -6.812 2.826 3.356 1.00 0.70 H new ATOM 922 N LEU A 59 -7.195 2.856 -3.690 1.00 0.44 N ATOM 923 CA LEU A 59 -5.764 3.149 -3.681 1.00 0.54 C ATOM 924 C LEU A 59 -5.432 4.435 -4.459 1.00 0.68 C ATOM 925 O LEU A 59 -4.552 5.191 -4.041 1.00 0.84 O ATOM 926 CB LEU A 59 -4.961 1.948 -4.196 1.00 0.57 C ATOM 927 CG LEU A 59 -4.303 1.190 -3.036 1.00 0.66 C ATOM 928 CD1 LEU A 59 -3.808 -0.180 -3.507 1.00 0.72 C ATOM 929 CD2 LEU A 59 -3.127 1.991 -2.458 1.00 1.14 C ATOM 0 H LEU A 59 -7.443 1.920 -4.010 1.00 0.44 H new ATOM 0 HA LEU A 59 -5.471 3.330 -2.647 1.00 0.54 H new ATOM 0 HB2 LEU A 59 -5.618 1.276 -4.748 1.00 0.57 H new ATOM 0 HB3 LEU A 59 -4.196 2.289 -4.893 1.00 0.57 H new ATOM 0 HG LEU A 59 -5.052 1.053 -2.256 1.00 0.66 H new ATOM 0 HD11 LEU A 59 -3.344 -0.706 -2.673 1.00 0.72 H new ATOM 0 HD12 LEU A 59 -4.650 -0.763 -3.879 1.00 0.72 H new ATOM 0 HD13 LEU A 59 -3.077 -0.048 -4.305 1.00 0.72 H new ATOM 0 HD21 LEU A 59 -2.676 1.434 -1.637 1.00 1.14 H new ATOM 0 HD22 LEU A 59 -2.382 2.157 -3.236 1.00 1.14 H new ATOM 0 HD23 LEU A 59 -3.487 2.952 -2.090 1.00 1.14 H new ATOM 941 N LEU A 60 -6.147 4.667 -5.564 1.00 0.70 N ATOM 942 CA LEU A 60 -6.060 5.854 -6.413 1.00 0.86 C ATOM 943 C LEU A 60 -6.690 7.081 -5.741 1.00 0.96 C ATOM 944 O LEU A 60 -5.999 8.070 -5.513 1.00 1.13 O ATOM 945 CB LEU A 60 -6.754 5.558 -7.750 1.00 0.86 C ATOM 946 CG LEU A 60 -5.877 4.861 -8.805 1.00 0.98 C ATOM 947 CD1 LEU A 60 -5.057 5.861 -9.626 1.00 2.17 C ATOM 948 CD2 LEU A 60 -4.925 3.793 -8.262 1.00 1.99 C ATOM 0 H LEU A 60 -6.836 3.997 -5.906 1.00 0.70 H new ATOM 0 HA LEU A 60 -5.009 6.088 -6.582 1.00 0.86 H new ATOM 0 HB2 LEU A 60 -7.627 4.934 -7.557 1.00 0.86 H new ATOM 0 HB3 LEU A 60 -7.119 6.497 -8.167 1.00 0.86 H new ATOM 0 HG LEU A 60 -6.609 4.353 -9.433 1.00 0.98 H new ATOM 0 HD11 LEU A 60 -4.454 5.323 -10.357 1.00 2.17 H new ATOM 0 HD12 LEU A 60 -5.730 6.545 -10.143 1.00 2.17 H new ATOM 0 HD13 LEU A 60 -4.403 6.427 -8.962 1.00 2.17 H new ATOM 0 HD21 LEU A 60 -4.353 3.363 -9.084 1.00 1.99 H new ATOM 0 HD22 LEU A 60 -4.242 4.246 -7.543 1.00 1.99 H new ATOM 0 HD23 LEU A 60 -5.501 3.008 -7.771 1.00 1.99 H new ATOM 960 N ASN A 61 -7.986 7.027 -5.405 1.00 0.89 N ATOM 961 CA ASN A 61 -8.699 8.160 -4.808 1.00 0.99 C ATOM 962 C ASN A 61 -8.420 8.256 -3.318 1.00 1.11 C ATOM 963 O ASN A 61 -7.884 9.251 -2.835 1.00 1.89 O ATOM 964 CB ASN A 61 -10.215 8.045 -4.994 1.00 1.55 C ATOM 965 CG ASN A 61 -10.632 8.200 -6.447 1.00 1.72 C ATOM 966 OD1 ASN A 61 -10.768 9.312 -6.947 1.00 2.48 O ATOM 967 ND2 ASN A 61 -10.847 7.085 -7.135 1.00 1.65 N ATOM 0 H ASN A 61 -8.566 6.199 -5.540 1.00 0.89 H new ATOM 0 HA ASN A 61 -8.336 9.051 -5.321 1.00 0.99 H new ATOM 0 HB2 ASN A 61 -10.552 7.077 -4.623 1.00 1.55 H new ATOM 0 HB3 ASN A 61 -10.711 8.807 -4.393 1.00 1.55 H new ATOM 0 HD21 ASN A 61 -11.135 7.136 -8.112 1.00 1.65 H new ATOM 0 HD22 ASN A 61 -10.724 6.177 -6.686 1.00 1.65 H new ATOM 974 N GLY A 62 -8.774 7.213 -2.581 1.00 0.95 N ATOM 975 CA GLY A 62 -8.424 7.110 -1.187 1.00 1.72 C ATOM 976 C GLY A 62 -9.376 7.906 -0.324 1.00 1.56 C ATOM 977 O GLY A 62 -8.960 8.773 0.443 1.00 2.57 O ATOM 0 H GLY A 62 -9.310 6.422 -2.938 1.00 0.95 H new ATOM 0 HA2 GLY A 62 -8.440 6.064 -0.882 1.00 1.72 H new ATOM 0 HA3 GLY A 62 -7.406 7.470 -1.037 1.00 1.72 H new