USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 46 ASN : amide:sc= 0.67 K(o=2.4,f=0.98) USER MOD Set 1.2: A 49 ASN : amide:sc= 1.77 K(o=2.4,f=-4.2!) USER MOD Single : A 6 MET CE :methyl -155:sc= -1.69 (180deg=-4.47!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.26 (180deg=1.21) USER MOD Single : A 21 GLN : amide:sc= 0.821 K(o=0.82,f=-7.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -177:sc= 0 (180deg=-0.0157) USER MOD Single : A 31 SER OG : rot 180:sc= 0.822 USER MOD Single : A 32 ASN : amide:sc= -0.0492 K(o=-0.049,f=-1.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1.15 K(o=1.2,f=-0.27) USER MOD Single : A 41 SER OG : rot -43:sc= 0.804 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -78:sc= 1.03 USER MOD Single : A 55 LYS NZ :NH3+ 143:sc= 2.22 (180deg=-0.616) USER MOD Single : A 58 GLN : amide:sc= 0.191 K(o=0.19,f=-7.7!) USER MOD Single : A 59 CYS SG : rot -88:sc= -0.201 USER MOD Single : A 60 SER OG : rot 112:sc= 1.43 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 6.717 0.586 4.933 1.00 1.61 N ATOM 82 CA MET A 6 5.539 0.387 4.120 1.00 1.80 C ATOM 83 C MET A 6 4.665 1.642 4.125 1.00 1.59 C ATOM 84 O MET A 6 4.213 2.090 3.072 1.00 1.52 O ATOM 85 CB MET A 6 4.783 -0.832 4.659 1.00 2.42 C ATOM 86 CG MET A 6 3.893 -1.387 3.555 1.00 3.15 C ATOM 87 SD MET A 6 4.810 -2.204 2.229 1.00 2.77 S ATOM 88 CE MET A 6 3.592 -2.007 0.932 1.00 4.43 C ATOM 0 HA MET A 6 5.821 0.203 3.083 1.00 1.80 H new ATOM 0 HB2 MET A 6 5.486 -1.594 4.995 1.00 2.42 H new ATOM 0 HB3 MET A 6 4.181 -0.551 5.523 1.00 2.42 H new ATOM 0 HG2 MET A 6 3.189 -2.097 3.990 1.00 3.15 H new ATOM 0 HG3 MET A 6 3.304 -0.574 3.131 1.00 3.15 H new ATOM 0 HE1 MET A 6 3.730 -2.786 0.182 1.00 4.43 H new ATOM 0 HE2 MET A 6 2.592 -2.086 1.357 1.00 4.43 H new ATOM 0 HE3 MET A 6 3.712 -1.029 0.466 1.00 4.43 H new ATOM 98 N GLY A 7 4.461 2.208 5.318 1.00 1.70 N ATOM 99 CA GLY A 7 3.736 3.447 5.513 1.00 1.76 C ATOM 100 C GLY A 7 4.220 4.529 4.563 1.00 1.35 C ATOM 101 O GLY A 7 3.447 4.985 3.722 1.00 1.25 O ATOM 0 H GLY A 7 4.806 1.802 6.188 1.00 1.70 H new ATOM 0 HA2 GLY A 7 2.671 3.275 5.358 1.00 1.76 H new ATOM 0 HA3 GLY A 7 3.858 3.784 6.543 1.00 1.76 H new ATOM 105 N GLU A 8 5.484 4.939 4.680 1.00 1.26 N ATOM 106 CA GLU A 8 6.025 6.006 3.860 1.00 1.15 C ATOM 107 C GLU A 8 5.878 5.671 2.381 1.00 0.79 C ATOM 108 O GLU A 8 5.462 6.530 1.612 1.00 0.88 O ATOM 109 CB GLU A 8 7.495 6.265 4.200 1.00 1.38 C ATOM 110 CG GLU A 8 7.696 6.848 5.610 1.00 2.59 C ATOM 111 CD GLU A 8 7.450 5.844 6.726 1.00 3.56 C ATOM 112 OE1 GLU A 8 7.568 4.633 6.429 1.00 4.30 O ATOM 113 OE2 GLU A 8 7.124 6.299 7.839 1.00 4.68 O ATOM 0 H GLU A 8 6.150 4.540 5.342 1.00 1.26 H new ATOM 0 HA GLU A 8 5.459 6.913 4.071 1.00 1.15 H new ATOM 0 HB2 GLU A 8 8.051 5.331 4.117 1.00 1.38 H new ATOM 0 HB3 GLU A 8 7.916 6.952 3.466 1.00 1.38 H new ATOM 0 HG2 GLU A 8 8.713 7.230 5.694 1.00 2.59 H new ATOM 0 HG3 GLU A 8 7.025 7.697 5.742 1.00 2.59 H new ATOM 120 N ARG A 9 6.196 4.437 1.979 1.00 0.72 N ATOM 121 CA ARG A 9 6.154 4.067 0.568 1.00 0.80 C ATOM 122 C ARG A 9 4.726 4.201 0.025 1.00 0.68 C ATOM 123 O ARG A 9 4.494 4.893 -0.970 1.00 0.80 O ATOM 124 CB ARG A 9 6.796 2.684 0.345 1.00 1.26 C ATOM 125 CG ARG A 9 8.261 2.733 0.810 1.00 1.52 C ATOM 126 CD ARG A 9 9.098 1.466 0.580 1.00 1.62 C ATOM 127 NE ARG A 9 8.433 0.232 1.033 1.00 2.41 N ATOM 128 CZ ARG A 9 8.678 -0.502 2.133 1.00 3.82 C ATOM 129 NH1 ARG A 9 9.502 -0.100 3.106 1.00 4.30 N ATOM 130 NH2 ARG A 9 8.068 -1.679 2.242 1.00 5.22 N ATOM 0 H ARG A 9 6.482 3.686 2.607 1.00 0.72 H new ATOM 0 HA ARG A 9 6.759 4.761 -0.015 1.00 0.80 H new ATOM 0 HB2 ARG A 9 6.250 1.921 0.900 1.00 1.26 H new ATOM 0 HB3 ARG A 9 6.744 2.410 -0.709 1.00 1.26 H new ATOM 0 HG2 ARG A 9 8.752 3.563 0.302 1.00 1.52 H new ATOM 0 HG3 ARG A 9 8.273 2.960 1.876 1.00 1.52 H new ATOM 0 HD2 ARG A 9 9.325 1.378 -0.482 1.00 1.62 H new ATOM 0 HD3 ARG A 9 10.049 1.569 1.102 1.00 1.62 H new ATOM 0 HE ARG A 9 7.685 -0.112 0.431 1.00 2.41 H new ATOM 0 HH11 ARG A 9 9.977 0.800 3.033 1.00 4.30 H new ATOM 0 HH12 ARG A 9 9.656 -0.693 3.922 1.00 4.30 H new ATOM 0 HH21 ARG A 9 7.439 -1.997 1.505 1.00 5.22 H new ATOM 0 HH22 ARG A 9 8.230 -2.263 3.062 1.00 5.22 H new ATOM 144 N ILE A 10 3.748 3.597 0.706 1.00 0.68 N ATOM 145 CA ILE A 10 2.342 3.754 0.348 1.00 0.82 C ATOM 146 C ILE A 10 1.979 5.242 0.302 1.00 0.92 C ATOM 147 O ILE A 10 1.329 5.696 -0.640 1.00 0.99 O ATOM 148 CB ILE A 10 1.432 2.970 1.318 1.00 1.11 C ATOM 149 CG1 ILE A 10 1.638 1.456 1.120 1.00 1.25 C ATOM 150 CG2 ILE A 10 -0.050 3.329 1.097 1.00 1.40 C ATOM 151 CD1 ILE A 10 0.911 0.606 2.168 1.00 1.86 C ATOM 0 H ILE A 10 3.909 2.993 1.512 1.00 0.68 H new ATOM 0 HA ILE A 10 2.181 3.335 -0.645 1.00 0.82 H new ATOM 0 HB ILE A 10 1.702 3.244 2.338 1.00 1.11 H new ATOM 0 HG12 ILE A 10 1.288 1.175 0.127 1.00 1.25 H new ATOM 0 HG13 ILE A 10 2.704 1.233 1.157 1.00 1.25 H new ATOM 0 HG21 ILE A 10 -0.669 2.763 1.793 1.00 1.40 H new ATOM 0 HG22 ILE A 10 -0.195 4.396 1.267 1.00 1.40 H new ATOM 0 HG23 ILE A 10 -0.335 3.083 0.074 1.00 1.40 H new ATOM 0 HD11 ILE A 10 1.097 -0.450 1.972 1.00 1.86 H new ATOM 0 HD12 ILE A 10 1.279 0.861 3.162 1.00 1.86 H new ATOM 0 HD13 ILE A 10 -0.160 0.802 2.116 1.00 1.86 H new ATOM 163 N ARG A 11 2.359 6.009 1.327 1.00 1.05 N ATOM 164 CA ARG A 11 1.935 7.391 1.451 1.00 1.25 C ATOM 165 C ARG A 11 2.541 8.250 0.337 1.00 1.24 C ATOM 166 O ARG A 11 1.850 9.083 -0.238 1.00 1.45 O ATOM 167 CB ARG A 11 2.288 7.922 2.852 1.00 1.36 C ATOM 168 CG ARG A 11 1.176 8.768 3.484 1.00 1.44 C ATOM 169 CD ARG A 11 -0.098 7.921 3.643 1.00 3.11 C ATOM 170 NE ARG A 11 -0.816 8.173 4.903 1.00 3.56 N ATOM 171 CZ ARG A 11 -0.542 7.564 6.067 1.00 3.80 C ATOM 172 NH1 ARG A 11 0.588 6.877 6.236 1.00 3.46 N ATOM 173 NH2 ARG A 11 -1.423 7.608 7.063 1.00 4.99 N ATOM 0 H ARG A 11 2.963 5.687 2.083 1.00 1.05 H new ATOM 0 HA ARG A 11 0.852 7.446 1.336 1.00 1.25 H new ATOM 0 HB2 ARG A 11 2.508 7.079 3.506 1.00 1.36 H new ATOM 0 HB3 ARG A 11 3.196 8.521 2.787 1.00 1.36 H new ATOM 0 HG2 ARG A 11 1.499 9.142 4.456 1.00 1.44 H new ATOM 0 HG3 ARG A 11 0.970 9.638 2.861 1.00 1.44 H new ATOM 0 HD2 ARG A 11 -0.766 8.124 2.806 1.00 3.11 H new ATOM 0 HD3 ARG A 11 0.168 6.865 3.590 1.00 3.11 H new ATOM 0 HE ARG A 11 -1.573 8.857 4.891 1.00 3.56 H new ATOM 0 HH11 ARG A 11 1.262 6.808 5.473 1.00 3.46 H new ATOM 0 HH12 ARG A 11 0.779 6.421 7.128 1.00 3.46 H new ATOM 0 HH21 ARG A 11 -2.306 8.104 6.941 1.00 4.99 H new ATOM 0 HH22 ARG A 11 -1.216 7.145 7.948 1.00 4.99 H new ATOM 187 N ALA A 12 3.825 8.070 0.027 1.00 1.09 N ATOM 188 CA ALA A 12 4.505 8.759 -1.062 1.00 1.20 C ATOM 189 C ALA A 12 3.790 8.462 -2.379 1.00 1.20 C ATOM 190 O ALA A 12 3.387 9.376 -3.100 1.00 1.40 O ATOM 191 CB ALA A 12 5.972 8.318 -1.114 1.00 1.13 C ATOM 0 H ALA A 12 4.431 7.428 0.538 1.00 1.09 H new ATOM 0 HA ALA A 12 4.480 9.836 -0.894 1.00 1.20 H new ATOM 0 HB1 ALA A 12 6.479 8.835 -1.929 1.00 1.13 H new ATOM 0 HB2 ALA A 12 6.459 8.563 -0.170 1.00 1.13 H new ATOM 0 HB3 ALA A 12 6.023 7.242 -1.279 1.00 1.13 H new ATOM 197 N ARG A 13 3.597 7.170 -2.657 1.00 1.00 N ATOM 198 CA ARG A 13 2.907 6.693 -3.842 1.00 1.05 C ATOM 199 C ARG A 13 1.542 7.389 -3.963 1.00 1.24 C ATOM 200 O ARG A 13 1.220 7.981 -4.998 1.00 1.58 O ATOM 201 CB ARG A 13 2.823 5.160 -3.728 1.00 0.90 C ATOM 202 CG ARG A 13 2.189 4.384 -4.885 1.00 1.83 C ATOM 203 CD ARG A 13 2.878 4.572 -6.240 1.00 1.69 C ATOM 204 NE ARG A 13 2.465 5.831 -6.866 1.00 1.41 N ATOM 205 CZ ARG A 13 1.288 6.056 -7.469 1.00 3.10 C ATOM 206 NH1 ARG A 13 0.552 5.061 -7.963 1.00 4.44 N ATOM 207 NH2 ARG A 13 0.834 7.303 -7.525 1.00 4.12 N ATOM 0 H ARG A 13 3.924 6.419 -2.050 1.00 1.00 H new ATOM 0 HA ARG A 13 3.437 6.936 -4.763 1.00 1.05 H new ATOM 0 HB2 ARG A 13 3.835 4.780 -3.587 1.00 0.90 H new ATOM 0 HB3 ARG A 13 2.265 4.923 -2.822 1.00 0.90 H new ATOM 0 HG2 ARG A 13 2.192 3.323 -4.636 1.00 1.83 H new ATOM 0 HG3 ARG A 13 1.146 4.687 -4.979 1.00 1.83 H new ATOM 0 HD2 ARG A 13 3.960 4.565 -6.107 1.00 1.69 H new ATOM 0 HD3 ARG A 13 2.633 3.737 -6.896 1.00 1.69 H new ATOM 0 HE ARG A 13 3.130 6.604 -6.841 1.00 1.41 H new ATOM 0 HH11 ARG A 13 0.880 4.098 -7.888 1.00 4.44 H new ATOM 0 HH12 ARG A 13 -0.339 5.262 -8.416 1.00 4.44 H new ATOM 0 HH21 ARG A 13 1.378 8.063 -7.115 1.00 4.12 H new ATOM 0 HH22 ARG A 13 -0.058 7.501 -7.978 1.00 4.12 H new ATOM 221 N ARG A 14 0.764 7.338 -2.880 1.00 1.23 N ATOM 222 CA ARG A 14 -0.560 7.930 -2.731 1.00 1.52 C ATOM 223 C ARG A 14 -0.565 9.437 -2.989 1.00 1.82 C ATOM 224 O ARG A 14 -1.335 9.921 -3.820 1.00 2.14 O ATOM 225 CB ARG A 14 -1.038 7.596 -1.315 1.00 1.62 C ATOM 226 CG ARG A 14 -2.380 8.212 -0.895 1.00 2.08 C ATOM 227 CD ARG A 14 -2.933 7.412 0.294 1.00 1.88 C ATOM 228 NE ARG A 14 -3.209 6.038 -0.140 1.00 2.49 N ATOM 229 CZ ARG A 14 -4.284 5.694 -0.863 1.00 4.42 C ATOM 230 NH1 ARG A 14 -5.356 6.481 -0.852 1.00 5.05 N ATOM 231 NH2 ARG A 14 -4.273 4.599 -1.619 1.00 6.28 N ATOM 0 H ARG A 14 1.063 6.852 -2.034 1.00 1.23 H new ATOM 0 HA ARG A 14 -1.237 7.517 -3.478 1.00 1.52 H new ATOM 0 HB2 ARG A 14 -1.114 6.512 -1.225 1.00 1.62 H new ATOM 0 HB3 ARG A 14 -0.274 7.922 -0.609 1.00 1.62 H new ATOM 0 HG2 ARG A 14 -2.247 9.258 -0.619 1.00 2.08 H new ATOM 0 HG3 ARG A 14 -3.084 8.189 -1.727 1.00 2.08 H new ATOM 0 HD2 ARG A 14 -2.214 7.410 1.113 1.00 1.88 H new ATOM 0 HD3 ARG A 14 -3.844 7.878 0.670 1.00 1.88 H new ATOM 0 HE ARG A 14 -2.548 5.306 0.122 1.00 2.49 H new ATOM 0 HH11 ARG A 14 -5.355 7.337 -0.297 1.00 5.05 H new ATOM 0 HH12 ARG A 14 -6.179 6.229 -1.399 1.00 5.05 H new ATOM 0 HH21 ARG A 14 -3.440 4.011 -1.653 1.00 6.28 H new ATOM 0 HH22 ARG A 14 -5.097 4.348 -2.165 1.00 6.28 H new ATOM 245 N LYS A 15 0.261 10.187 -2.254 1.00 1.73 N ATOM 246 CA LYS A 15 0.256 11.645 -2.264 1.00 1.86 C ATOM 247 C LYS A 15 0.485 12.214 -3.663 1.00 1.87 C ATOM 248 O LYS A 15 0.054 13.329 -3.933 1.00 2.10 O ATOM 249 CB LYS A 15 1.315 12.195 -1.296 1.00 1.99 C ATOM 250 CG LYS A 15 0.885 12.102 0.176 1.00 1.37 C ATOM 251 CD LYS A 15 1.937 12.689 1.135 1.00 2.08 C ATOM 252 CE LYS A 15 3.264 11.910 1.116 1.00 3.72 C ATOM 253 NZ LYS A 15 4.239 12.424 2.103 1.00 4.82 N ATOM 0 H LYS A 15 0.961 9.789 -1.628 1.00 1.73 H new ATOM 0 HA LYS A 15 -0.734 11.962 -1.936 1.00 1.86 H new ATOM 0 HB2 LYS A 15 2.246 11.645 -1.433 1.00 1.99 H new ATOM 0 HB3 LYS A 15 1.521 13.236 -1.544 1.00 1.99 H new ATOM 0 HG2 LYS A 15 -0.059 12.630 0.310 1.00 1.37 H new ATOM 0 HG3 LYS A 15 0.705 11.058 0.434 1.00 1.37 H new ATOM 0 HD2 LYS A 15 2.127 13.728 0.866 1.00 2.08 H new ATOM 0 HD3 LYS A 15 1.537 12.691 2.149 1.00 2.08 H new ATOM 0 HE2 LYS A 15 3.066 10.858 1.320 1.00 3.72 H new ATOM 0 HE3 LYS A 15 3.699 11.965 0.118 1.00 3.72 H new ATOM 0 HZ1 LYS A 15 5.115 11.865 2.049 1.00 4.82 H new ATOM 0 HZ2 LYS A 15 4.451 13.421 1.895 1.00 4.82 H new ATOM 0 HZ3 LYS A 15 3.838 12.348 3.059 1.00 4.82 H new ATOM 267 N LYS A 16 1.140 11.471 -4.560 1.00 1.72 N ATOM 268 CA LYS A 16 1.280 11.892 -5.948 1.00 1.73 C ATOM 269 C LYS A 16 -0.104 12.083 -6.593 1.00 1.68 C ATOM 270 O LYS A 16 -0.355 13.089 -7.264 1.00 1.80 O ATOM 271 CB LYS A 16 2.151 10.870 -6.693 1.00 1.71 C ATOM 272 CG LYS A 16 2.771 11.443 -7.974 1.00 2.32 C ATOM 273 CD LYS A 16 3.808 10.455 -8.530 1.00 2.88 C ATOM 274 CE LYS A 16 4.614 11.075 -9.685 1.00 4.11 C ATOM 275 NZ LYS A 16 5.937 10.431 -9.841 1.00 4.83 N ATOM 0 H LYS A 16 1.580 10.576 -4.345 1.00 1.72 H new ATOM 0 HA LYS A 16 1.779 12.859 -6.004 1.00 1.73 H new ATOM 0 HB2 LYS A 16 2.946 10.526 -6.032 1.00 1.71 H new ATOM 0 HB3 LYS A 16 1.547 9.999 -6.945 1.00 1.71 H new ATOM 0 HG2 LYS A 16 1.994 11.626 -8.716 1.00 2.32 H new ATOM 0 HG3 LYS A 16 3.244 12.402 -7.764 1.00 2.32 H new ATOM 0 HD2 LYS A 16 4.487 10.151 -7.733 1.00 2.88 H new ATOM 0 HD3 LYS A 16 3.303 9.554 -8.879 1.00 2.88 H new ATOM 0 HE2 LYS A 16 4.051 10.978 -10.613 1.00 4.11 H new ATOM 0 HE3 LYS A 16 4.748 12.141 -9.503 1.00 4.11 H new ATOM 0 HZ1 LYS A 16 6.449 10.876 -10.629 1.00 4.83 H new ATOM 0 HZ2 LYS A 16 6.484 10.545 -8.964 1.00 4.83 H new ATOM 0 HZ3 LYS A 16 5.809 9.418 -10.040 1.00 4.83 H new ATOM 289 N LEU A 17 -1.012 11.124 -6.384 1.00 1.61 N ATOM 290 CA LEU A 17 -2.377 11.155 -6.905 1.00 1.74 C ATOM 291 C LEU A 17 -3.348 11.898 -5.979 1.00 1.74 C ATOM 292 O LEU A 17 -4.354 12.408 -6.460 1.00 1.98 O ATOM 293 CB LEU A 17 -2.859 9.727 -7.177 1.00 1.90 C ATOM 294 CG LEU A 17 -2.036 9.031 -8.269 1.00 2.10 C ATOM 295 CD1 LEU A 17 -2.320 7.528 -8.250 1.00 2.27 C ATOM 296 CD2 LEU A 17 -2.377 9.543 -9.673 1.00 2.33 C ATOM 0 H LEU A 17 -0.811 10.288 -5.836 1.00 1.61 H new ATOM 0 HA LEU A 17 -2.361 11.715 -7.840 1.00 1.74 H new ATOM 0 HB2 LEU A 17 -2.802 9.146 -6.257 1.00 1.90 H new ATOM 0 HB3 LEU A 17 -3.907 9.751 -7.475 1.00 1.90 H new ATOM 0 HG LEU A 17 -0.989 9.247 -8.056 1.00 2.10 H new ATOM 0 HD11 LEU A 17 -1.734 7.037 -9.027 1.00 2.27 H new ATOM 0 HD12 LEU A 17 -2.048 7.119 -7.277 1.00 2.27 H new ATOM 0 HD13 LEU A 17 -3.381 7.356 -8.433 1.00 2.27 H new ATOM 0 HD21 LEU A 17 -1.768 9.019 -10.409 1.00 2.33 H new ATOM 0 HD22 LEU A 17 -3.432 9.362 -9.880 1.00 2.33 H new ATOM 0 HD23 LEU A 17 -2.174 10.613 -9.729 1.00 2.33 H new ATOM 308 N LYS A 18 -3.051 11.968 -4.676 1.00 1.56 N ATOM 309 CA LYS A 18 -3.878 12.605 -3.649 1.00 1.61 C ATOM 310 C LYS A 18 -5.163 11.792 -3.427 1.00 1.70 C ATOM 311 O LYS A 18 -6.267 12.326 -3.488 1.00 1.91 O ATOM 312 CB LYS A 18 -4.189 14.093 -3.943 1.00 1.84 C ATOM 313 CG LYS A 18 -2.991 15.059 -3.946 1.00 1.94 C ATOM 314 CD LYS A 18 -2.085 15.011 -5.184 1.00 2.34 C ATOM 315 CE LYS A 18 -2.745 15.463 -6.492 1.00 2.40 C ATOM 316 NZ LYS A 18 -1.800 15.340 -7.622 1.00 3.76 N ATOM 0 H LYS A 18 -2.194 11.566 -4.295 1.00 1.56 H new ATOM 0 HA LYS A 18 -3.295 12.609 -2.728 1.00 1.61 H new ATOM 0 HB2 LYS A 18 -4.678 14.153 -4.915 1.00 1.84 H new ATOM 0 HB3 LYS A 18 -4.908 14.444 -3.202 1.00 1.84 H new ATOM 0 HG2 LYS A 18 -3.370 16.075 -3.838 1.00 1.94 H new ATOM 0 HG3 LYS A 18 -2.381 14.851 -3.067 1.00 1.94 H new ATOM 0 HD2 LYS A 18 -1.212 15.637 -5.000 1.00 2.34 H new ATOM 0 HD3 LYS A 18 -1.724 13.990 -5.311 1.00 2.34 H new ATOM 0 HE2 LYS A 18 -3.632 14.860 -6.685 1.00 2.40 H new ATOM 0 HE3 LYS A 18 -3.077 16.497 -6.400 1.00 2.40 H new ATOM 0 HZ1 LYS A 18 -2.285 15.586 -8.508 1.00 3.76 H new ATOM 0 HZ2 LYS A 18 -0.998 15.986 -7.476 1.00 3.76 H new ATOM 0 HZ3 LYS A 18 -1.451 14.362 -7.678 1.00 3.76 H new ATOM 330 N ILE A 19 -5.017 10.489 -3.158 1.00 1.58 N ATOM 331 CA ILE A 19 -6.156 9.577 -3.016 1.00 1.71 C ATOM 332 C ILE A 19 -6.458 9.333 -1.531 1.00 1.56 C ATOM 333 O ILE A 19 -5.545 9.127 -0.729 1.00 1.38 O ATOM 334 CB ILE A 19 -5.903 8.270 -3.799 1.00 1.79 C ATOM 335 CG1 ILE A 19 -5.737 8.605 -5.292 1.00 1.99 C ATOM 336 CG2 ILE A 19 -7.071 7.280 -3.649 1.00 2.05 C ATOM 337 CD1 ILE A 19 -5.398 7.389 -6.159 1.00 2.12 C ATOM 0 H ILE A 19 -4.110 10.040 -3.033 1.00 1.58 H new ATOM 0 HA ILE A 19 -7.045 10.035 -3.450 1.00 1.71 H new ATOM 0 HB ILE A 19 -5.003 7.806 -3.395 1.00 1.79 H new ATOM 0 HG12 ILE A 19 -6.658 9.057 -5.659 1.00 1.99 H new ATOM 0 HG13 ILE A 19 -4.950 9.351 -5.403 1.00 1.99 H new ATOM 0 HG21 ILE A 19 -6.855 6.374 -4.214 1.00 2.05 H new ATOM 0 HG22 ILE A 19 -7.202 7.029 -2.597 1.00 2.05 H new ATOM 0 HG23 ILE A 19 -7.985 7.735 -4.030 1.00 2.05 H new ATOM 0 HD11 ILE A 19 -5.296 7.700 -7.199 1.00 2.12 H new ATOM 0 HD12 ILE A 19 -4.461 6.949 -5.818 1.00 2.12 H new ATOM 0 HD13 ILE A 19 -6.196 6.651 -6.078 1.00 2.12 H new ATOM 349 N ARG A 20 -7.744 9.293 -1.168 1.00 1.65 N ATOM 350 CA ARG A 20 -8.224 9.024 0.188 1.00 1.59 C ATOM 351 C ARG A 20 -7.863 7.591 0.617 1.00 1.59 C ATOM 352 O ARG A 20 -7.916 6.669 -0.201 1.00 1.63 O ATOM 353 CB ARG A 20 -9.743 9.261 0.233 1.00 1.58 C ATOM 354 CG ARG A 20 -10.102 10.722 -0.093 1.00 2.31 C ATOM 355 CD ARG A 20 -11.622 10.906 -0.220 1.00 2.33 C ATOM 356 NE ARG A 20 -11.976 12.283 -0.614 1.00 3.77 N ATOM 357 CZ ARG A 20 -12.124 13.332 0.213 1.00 4.54 C ATOM 358 NH1 ARG A 20 -11.904 13.188 1.525 1.00 4.53 N ATOM 359 NH2 ARG A 20 -12.490 14.523 -0.275 1.00 6.05 N ATOM 0 H ARG A 20 -8.502 9.452 -1.832 1.00 1.65 H new ATOM 0 HA ARG A 20 -7.740 9.700 0.893 1.00 1.59 H new ATOM 0 HB2 ARG A 20 -10.236 8.598 -0.478 1.00 1.58 H new ATOM 0 HB3 ARG A 20 -10.122 9.005 1.223 1.00 1.58 H new ATOM 0 HG2 ARG A 20 -9.718 11.377 0.689 1.00 2.31 H new ATOM 0 HG3 ARG A 20 -9.618 11.019 -1.023 1.00 2.31 H new ATOM 0 HD2 ARG A 20 -12.013 10.205 -0.958 1.00 2.33 H new ATOM 0 HD3 ARG A 20 -12.098 10.666 0.731 1.00 2.33 H new ATOM 0 HE ARG A 20 -12.122 12.455 -1.609 1.00 3.77 H new ATOM 0 HH11 ARG A 20 -11.624 12.281 1.899 1.00 4.53 H new ATOM 0 HH12 ARG A 20 -12.017 13.985 2.152 1.00 4.53 H new ATOM 0 HH21 ARG A 20 -12.657 14.635 -1.275 1.00 6.05 H new ATOM 0 HH22 ARG A 20 -12.602 15.319 0.353 1.00 6.05 H new ATOM 373 N GLN A 21 -7.445 7.394 1.875 1.00 1.59 N ATOM 374 CA GLN A 21 -6.877 6.124 2.327 1.00 1.69 C ATOM 375 C GLN A 21 -7.843 4.950 2.183 1.00 1.55 C ATOM 376 O GLN A 21 -7.469 3.936 1.604 1.00 1.70 O ATOM 377 CB GLN A 21 -6.371 6.200 3.777 1.00 1.81 C ATOM 378 CG GLN A 21 -5.048 6.976 3.872 1.00 2.04 C ATOM 379 CD GLN A 21 -4.284 6.801 5.190 1.00 2.10 C ATOM 380 OE1 GLN A 21 -3.644 7.752 5.637 1.00 3.44 O ATOM 381 NE2 GLN A 21 -4.276 5.605 5.782 1.00 1.39 N ATOM 0 H GLN A 21 -7.492 8.108 2.602 1.00 1.59 H new ATOM 0 HA GLN A 21 -6.030 5.942 1.666 1.00 1.69 H new ATOM 0 HB2 GLN A 21 -7.123 6.683 4.401 1.00 1.81 H new ATOM 0 HB3 GLN A 21 -6.232 5.192 4.168 1.00 1.81 H new ATOM 0 HG2 GLN A 21 -4.402 6.664 3.051 1.00 2.04 H new ATOM 0 HG3 GLN A 21 -5.256 8.036 3.729 1.00 2.04 H new ATOM 0 HE21 GLN A 21 -4.817 4.836 5.386 1.00 1.39 H new ATOM 0 HE22 GLN A 21 -3.728 5.459 6.630 1.00 1.39 H new ATOM 390 N ALA A 22 -9.061 5.063 2.721 1.00 1.30 N ATOM 391 CA ALA A 22 -9.955 3.924 2.915 1.00 1.24 C ATOM 392 C ALA A 22 -10.194 3.171 1.610 1.00 1.00 C ATOM 393 O ALA A 22 -10.216 1.941 1.582 1.00 1.29 O ATOM 394 CB ALA A 22 -11.271 4.401 3.535 1.00 1.19 C ATOM 0 H ALA A 22 -9.453 5.951 3.034 1.00 1.30 H new ATOM 0 HA ALA A 22 -9.480 3.222 3.600 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -11.936 3.549 3.678 1.00 1.19 H new ATOM 0 HB2 ALA A 22 -11.070 4.871 4.498 1.00 1.19 H new ATOM 0 HB3 ALA A 22 -11.745 5.123 2.871 1.00 1.19 H new ATOM 400 N ALA A 23 -10.322 3.933 0.522 1.00 0.67 N ATOM 401 CA ALA A 23 -10.492 3.399 -0.823 1.00 0.57 C ATOM 402 C ALA A 23 -9.429 2.344 -1.140 1.00 0.53 C ATOM 403 O ALA A 23 -9.727 1.343 -1.795 1.00 0.50 O ATOM 404 CB ALA A 23 -10.444 4.544 -1.839 1.00 0.63 C ATOM 0 H ALA A 23 -10.310 4.952 0.555 1.00 0.67 H new ATOM 0 HA ALA A 23 -11.464 2.909 -0.884 1.00 0.57 H new ATOM 0 HB1 ALA A 23 -10.571 4.144 -2.845 1.00 0.63 H new ATOM 0 HB2 ALA A 23 -11.244 5.253 -1.627 1.00 0.63 H new ATOM 0 HB3 ALA A 23 -9.482 5.052 -1.770 1.00 0.63 H new ATOM 410 N LEU A 24 -8.197 2.563 -0.665 1.00 0.57 N ATOM 411 CA LEU A 24 -7.110 1.616 -0.851 1.00 0.61 C ATOM 412 C LEU A 24 -7.527 0.214 -0.425 1.00 0.50 C ATOM 413 O LEU A 24 -7.253 -0.734 -1.149 1.00 0.51 O ATOM 414 CB LEU A 24 -5.854 2.053 -0.085 1.00 0.79 C ATOM 415 CG LEU A 24 -4.600 1.226 -0.432 1.00 0.93 C ATOM 416 CD1 LEU A 24 -4.287 1.165 -1.933 1.00 0.86 C ATOM 417 CD2 LEU A 24 -3.373 1.777 0.303 1.00 1.55 C ATOM 0 H LEU A 24 -7.934 3.400 -0.144 1.00 0.57 H new ATOM 0 HA LEU A 24 -6.872 1.597 -1.914 1.00 0.61 H new ATOM 0 HB2 LEU A 24 -5.656 3.104 -0.298 1.00 0.79 H new ATOM 0 HB3 LEU A 24 -6.046 1.975 0.985 1.00 0.79 H new ATOM 0 HG LEU A 24 -4.827 0.210 -0.107 1.00 0.93 H new ATOM 0 HD11 LEU A 24 -3.391 0.565 -2.094 1.00 0.86 H new ATOM 0 HD12 LEU A 24 -5.126 0.713 -2.462 1.00 0.86 H new ATOM 0 HD13 LEU A 24 -4.121 2.174 -2.311 1.00 0.86 H new ATOM 0 HD21 LEU A 24 -2.497 1.181 0.046 1.00 1.55 H new ATOM 0 HD22 LEU A 24 -3.207 2.813 0.007 1.00 1.55 H new ATOM 0 HD23 LEU A 24 -3.542 1.729 1.379 1.00 1.55 H new ATOM 429 N GLY A 25 -8.192 0.078 0.727 1.00 0.49 N ATOM 430 CA GLY A 25 -8.551 -1.223 1.268 1.00 0.50 C ATOM 431 C GLY A 25 -9.223 -2.086 0.205 1.00 0.53 C ATOM 432 O GLY A 25 -8.735 -3.170 -0.117 1.00 0.54 O ATOM 0 H GLY A 25 -8.492 0.865 1.302 1.00 0.49 H new ATOM 0 HA2 GLY A 25 -7.658 -1.726 1.640 1.00 0.50 H new ATOM 0 HA3 GLY A 25 -9.222 -1.096 2.117 1.00 0.50 H new ATOM 436 N LYS A 26 -10.311 -1.582 -0.387 1.00 0.63 N ATOM 437 CA LYS A 26 -11.032 -2.334 -1.403 1.00 0.77 C ATOM 438 C LYS A 26 -10.240 -2.443 -2.710 1.00 0.67 C ATOM 439 O LYS A 26 -10.294 -3.479 -3.368 1.00 0.82 O ATOM 440 CB LYS A 26 -12.463 -1.806 -1.589 1.00 0.97 C ATOM 441 CG LYS A 26 -12.575 -0.418 -2.233 1.00 1.63 C ATOM 442 CD LYS A 26 -14.061 -0.034 -2.317 1.00 1.81 C ATOM 443 CE LYS A 26 -14.306 1.302 -3.034 1.00 3.28 C ATOM 444 NZ LYS A 26 -14.026 1.228 -4.484 1.00 4.69 N ATOM 0 H LYS A 26 -10.704 -0.664 -0.178 1.00 0.63 H new ATOM 0 HA LYS A 26 -11.137 -3.358 -1.045 1.00 0.77 H new ATOM 0 HB2 LYS A 26 -13.018 -2.517 -2.201 1.00 0.97 H new ATOM 0 HB3 LYS A 26 -12.950 -1.776 -0.614 1.00 0.97 H new ATOM 0 HG2 LYS A 26 -12.027 0.317 -1.644 1.00 1.63 H new ATOM 0 HG3 LYS A 26 -12.130 -0.426 -3.228 1.00 1.63 H new ATOM 0 HD2 LYS A 26 -14.604 -0.823 -2.838 1.00 1.81 H new ATOM 0 HD3 LYS A 26 -14.472 0.022 -1.309 1.00 1.81 H new ATOM 0 HE2 LYS A 26 -15.341 1.607 -2.883 1.00 3.28 H new ATOM 0 HE3 LYS A 26 -13.678 2.072 -2.585 1.00 3.28 H new ATOM 0 HZ1 LYS A 26 -14.207 2.155 -4.920 1.00 4.69 H new ATOM 0 HZ2 LYS A 26 -13.031 0.964 -4.632 1.00 4.69 H new ATOM 0 HZ3 LYS A 26 -14.643 0.514 -4.921 1.00 4.69 H new ATOM 458 N MET A 27 -9.508 -1.393 -3.109 1.00 0.52 N ATOM 459 CA MET A 27 -8.698 -1.469 -4.324 1.00 0.63 C ATOM 460 C MET A 27 -7.640 -2.576 -4.221 1.00 0.62 C ATOM 461 O MET A 27 -7.385 -3.277 -5.204 1.00 0.81 O ATOM 462 CB MET A 27 -8.056 -0.116 -4.652 1.00 0.84 C ATOM 463 CG MET A 27 -9.090 0.927 -5.095 1.00 1.28 C ATOM 464 SD MET A 27 -8.412 2.433 -5.842 1.00 1.29 S ATOM 465 CE MET A 27 -7.296 3.020 -4.550 1.00 2.01 C ATOM 0 H MET A 27 -9.462 -0.501 -2.617 1.00 0.52 H new ATOM 0 HA MET A 27 -9.365 -1.726 -5.147 1.00 0.63 H new ATOM 0 HB2 MET A 27 -7.524 0.253 -3.775 1.00 0.84 H new ATOM 0 HB3 MET A 27 -7.316 -0.249 -5.441 1.00 0.84 H new ATOM 0 HG2 MET A 27 -9.766 0.460 -5.811 1.00 1.28 H new ATOM 0 HG3 MET A 27 -9.688 1.210 -4.229 1.00 1.28 H new ATOM 0 HE1 MET A 27 -6.853 3.968 -4.855 1.00 2.01 H new ATOM 0 HE2 MET A 27 -7.854 3.161 -3.624 1.00 2.01 H new ATOM 0 HE3 MET A 27 -6.507 2.285 -4.390 1.00 2.01 H new ATOM 475 N VAL A 28 -7.021 -2.741 -3.048 1.00 0.49 N ATOM 476 CA VAL A 28 -6.087 -3.823 -2.777 1.00 0.50 C ATOM 477 C VAL A 28 -6.889 -5.115 -2.708 1.00 0.49 C ATOM 478 O VAL A 28 -6.767 -5.969 -3.589 1.00 0.67 O ATOM 479 CB VAL A 28 -5.303 -3.554 -1.474 1.00 0.51 C ATOM 480 CG1 VAL A 28 -4.329 -4.687 -1.137 1.00 0.58 C ATOM 481 CG2 VAL A 28 -4.454 -2.294 -1.614 1.00 0.63 C ATOM 0 H VAL A 28 -7.160 -2.116 -2.254 1.00 0.49 H new ATOM 0 HA VAL A 28 -5.342 -3.901 -3.569 1.00 0.50 H new ATOM 0 HB VAL A 28 -6.054 -3.457 -0.690 1.00 0.51 H new ATOM 0 HG11 VAL A 28 -3.802 -4.451 -0.213 1.00 0.58 H new ATOM 0 HG12 VAL A 28 -4.883 -5.617 -1.011 1.00 0.58 H new ATOM 0 HG13 VAL A 28 -3.608 -4.800 -1.947 1.00 0.58 H new ATOM 0 HG21 VAL A 28 -3.908 -2.118 -0.687 1.00 0.63 H new ATOM 0 HG22 VAL A 28 -3.747 -2.421 -2.434 1.00 0.63 H new ATOM 0 HG23 VAL A 28 -5.100 -1.441 -1.821 1.00 0.63 H new ATOM 491 N GLY A 29 -7.710 -5.211 -1.665 1.00 0.62 N ATOM 492 CA GLY A 29 -8.360 -6.416 -1.183 1.00 0.73 C ATOM 493 C GLY A 29 -7.936 -6.684 0.265 1.00 0.69 C ATOM 494 O GLY A 29 -7.624 -7.818 0.615 1.00 0.76 O ATOM 0 H GLY A 29 -7.951 -4.395 -1.102 1.00 0.62 H new ATOM 0 HA2 GLY A 29 -9.443 -6.305 -1.241 1.00 0.73 H new ATOM 0 HA3 GLY A 29 -8.092 -7.263 -1.814 1.00 0.73 H new ATOM 498 N VAL A 30 -7.936 -5.646 1.111 1.00 0.60 N ATOM 499 CA VAL A 30 -7.752 -5.761 2.555 1.00 0.59 C ATOM 500 C VAL A 30 -8.683 -4.745 3.231 1.00 0.59 C ATOM 501 O VAL A 30 -9.337 -3.956 2.551 1.00 0.59 O ATOM 502 CB VAL A 30 -6.285 -5.534 2.979 1.00 0.60 C ATOM 503 CG1 VAL A 30 -5.250 -6.496 2.391 1.00 0.68 C ATOM 504 CG2 VAL A 30 -5.802 -4.111 2.693 1.00 0.62 C ATOM 0 H VAL A 30 -8.067 -4.684 0.799 1.00 0.60 H new ATOM 0 HA VAL A 30 -8.001 -6.775 2.868 1.00 0.59 H new ATOM 0 HB VAL A 30 -6.338 -5.730 4.050 1.00 0.60 H new ATOM 0 HG11 VAL A 30 -4.259 -6.235 2.762 1.00 0.68 H new ATOM 0 HG12 VAL A 30 -5.492 -7.517 2.688 1.00 0.68 H new ATOM 0 HG13 VAL A 30 -5.261 -6.422 1.304 1.00 0.68 H new ATOM 0 HG21 VAL A 30 -4.765 -4.008 3.011 1.00 0.62 H new ATOM 0 HG22 VAL A 30 -5.876 -3.910 1.624 1.00 0.62 H new ATOM 0 HG23 VAL A 30 -6.421 -3.400 3.240 1.00 0.62 H new ATOM 514 N SER A 31 -8.735 -4.725 4.564 1.00 0.62 N ATOM 515 CA SER A 31 -9.481 -3.715 5.296 1.00 0.60 C ATOM 516 C SER A 31 -8.661 -2.423 5.394 1.00 0.61 C ATOM 517 O SER A 31 -7.430 -2.451 5.388 1.00 0.68 O ATOM 518 CB SER A 31 -9.824 -4.274 6.681 1.00 0.59 C ATOM 519 OG SER A 31 -8.634 -4.626 7.361 1.00 0.66 O ATOM 0 H SER A 31 -8.262 -5.406 5.158 1.00 0.62 H new ATOM 0 HA SER A 31 -10.407 -3.471 4.775 1.00 0.60 H new ATOM 0 HB2 SER A 31 -10.377 -3.532 7.257 1.00 0.59 H new ATOM 0 HB3 SER A 31 -10.470 -5.147 6.582 1.00 0.59 H new ATOM 0 HG SER A 31 -8.856 -4.981 8.247 1.00 0.66 H new ATOM 525 N ASN A 32 -9.337 -1.279 5.552 1.00 0.61 N ATOM 526 CA ASN A 32 -8.663 -0.030 5.903 1.00 0.67 C ATOM 527 C ASN A 32 -7.823 -0.217 7.169 1.00 0.60 C ATOM 528 O ASN A 32 -6.728 0.325 7.284 1.00 0.64 O ATOM 529 CB ASN A 32 -9.682 1.096 6.099 1.00 0.76 C ATOM 530 CG ASN A 32 -8.989 2.365 6.595 1.00 2.03 C ATOM 531 OD1 ASN A 32 -8.355 3.075 5.823 1.00 3.52 O ATOM 532 ND2 ASN A 32 -9.094 2.663 7.887 1.00 2.38 N ATOM 0 H ASN A 32 -10.348 -1.195 5.442 1.00 0.61 H new ATOM 0 HA ASN A 32 -8.000 0.247 5.083 1.00 0.67 H new ATOM 0 HB2 ASN A 32 -10.195 1.298 5.159 1.00 0.76 H new ATOM 0 HB3 ASN A 32 -10.442 0.786 6.816 1.00 0.76 H new ATOM 0 HD21 ASN A 32 -8.641 3.499 8.256 1.00 2.38 H new ATOM 0 HD22 ASN A 32 -9.628 2.055 8.509 1.00 2.38 H new ATOM 539 N VAL A 33 -8.335 -1.006 8.119 1.00 0.59 N ATOM 540 CA VAL A 33 -7.577 -1.391 9.297 1.00 0.65 C ATOM 541 C VAL A 33 -6.279 -2.075 8.875 1.00 0.65 C ATOM 542 O VAL A 33 -5.218 -1.658 9.317 1.00 0.71 O ATOM 543 CB VAL A 33 -8.429 -2.280 10.220 1.00 0.73 C ATOM 544 CG1 VAL A 33 -7.585 -2.852 11.368 1.00 0.83 C ATOM 545 CG2 VAL A 33 -9.599 -1.475 10.801 1.00 0.80 C ATOM 0 H VAL A 33 -9.280 -1.389 8.087 1.00 0.59 H new ATOM 0 HA VAL A 33 -7.313 -0.501 9.868 1.00 0.65 H new ATOM 0 HB VAL A 33 -8.815 -3.107 9.624 1.00 0.73 H new ATOM 0 HG11 VAL A 33 -8.212 -3.476 12.005 1.00 0.83 H new ATOM 0 HG12 VAL A 33 -6.773 -3.452 10.958 1.00 0.83 H new ATOM 0 HG13 VAL A 33 -7.170 -2.034 11.957 1.00 0.83 H new ATOM 0 HG21 VAL A 33 -10.194 -2.116 11.452 1.00 0.80 H new ATOM 0 HG22 VAL A 33 -9.212 -0.633 11.375 1.00 0.80 H new ATOM 0 HG23 VAL A 33 -10.224 -1.103 9.989 1.00 0.80 H new ATOM 555 N ALA A 34 -6.330 -3.100 8.023 1.00 0.62 N ATOM 556 CA ALA A 34 -5.117 -3.779 7.584 1.00 0.64 C ATOM 557 C ALA A 34 -4.127 -2.791 6.955 1.00 0.66 C ATOM 558 O ALA A 34 -2.951 -2.795 7.313 1.00 0.73 O ATOM 559 CB ALA A 34 -5.462 -4.904 6.615 1.00 0.64 C ATOM 0 H ALA A 34 -7.193 -3.474 7.627 1.00 0.62 H new ATOM 0 HA ALA A 34 -4.633 -4.215 8.458 1.00 0.64 H new ATOM 0 HB1 ALA A 34 -4.547 -5.402 6.295 1.00 0.64 H new ATOM 0 HB2 ALA A 34 -6.113 -5.624 7.110 1.00 0.64 H new ATOM 0 HB3 ALA A 34 -5.973 -4.491 5.745 1.00 0.64 H new ATOM 565 N ILE A 35 -4.598 -1.919 6.051 1.00 0.64 N ATOM 566 CA ILE A 35 -3.772 -0.814 5.549 1.00 0.69 C ATOM 567 C ILE A 35 -3.131 -0.048 6.716 1.00 0.76 C ATOM 568 O ILE A 35 -1.923 0.180 6.720 1.00 0.85 O ATOM 569 CB ILE A 35 -4.567 0.154 4.644 1.00 0.68 C ATOM 570 CG1 ILE A 35 -5.239 -0.507 3.429 1.00 0.63 C ATOM 571 CG2 ILE A 35 -3.665 1.301 4.166 1.00 0.75 C ATOM 572 CD1 ILE A 35 -4.270 -1.199 2.467 1.00 0.67 C ATOM 0 H ILE A 35 -5.538 -1.957 5.656 1.00 0.64 H new ATOM 0 HA ILE A 35 -2.987 -1.257 4.935 1.00 0.69 H new ATOM 0 HB ILE A 35 -5.375 0.530 5.271 1.00 0.68 H new ATOM 0 HG12 ILE A 35 -5.964 -1.240 3.784 1.00 0.63 H new ATOM 0 HG13 ILE A 35 -5.796 0.252 2.880 1.00 0.63 H new ATOM 0 HG21 ILE A 35 -4.239 1.974 3.530 1.00 0.75 H new ATOM 0 HG22 ILE A 35 -3.287 1.851 5.028 1.00 0.75 H new ATOM 0 HG23 ILE A 35 -2.827 0.893 3.600 1.00 0.75 H new ATOM 0 HD11 ILE A 35 -4.829 -1.637 1.640 1.00 0.67 H new ATOM 0 HD12 ILE A 35 -3.560 -0.469 2.078 1.00 0.67 H new ATOM 0 HD13 ILE A 35 -3.730 -1.984 2.997 1.00 0.67 H new ATOM 584 N SER A 36 -3.941 0.357 7.698 1.00 0.75 N ATOM 585 CA SER A 36 -3.474 1.069 8.881 1.00 0.87 C ATOM 586 C SER A 36 -2.352 0.272 9.570 1.00 0.92 C ATOM 587 O SER A 36 -1.268 0.792 9.817 1.00 1.04 O ATOM 588 CB SER A 36 -4.655 1.388 9.809 1.00 0.95 C ATOM 589 OG SER A 36 -4.285 2.356 10.772 1.00 1.30 O ATOM 0 H SER A 36 -4.948 0.196 7.690 1.00 0.75 H new ATOM 0 HA SER A 36 -3.041 2.027 8.593 1.00 0.87 H new ATOM 0 HB2 SER A 36 -5.497 1.755 9.222 1.00 0.95 H new ATOM 0 HB3 SER A 36 -4.987 0.478 10.309 1.00 0.95 H new ATOM 0 HG SER A 36 -5.050 2.548 11.353 1.00 1.30 H new ATOM 595 N GLN A 37 -2.578 -1.014 9.844 1.00 0.90 N ATOM 596 CA GLN A 37 -1.590 -1.880 10.476 1.00 0.98 C ATOM 597 C GLN A 37 -0.289 -1.918 9.667 1.00 1.04 C ATOM 598 O GLN A 37 0.805 -1.831 10.232 1.00 1.22 O ATOM 599 CB GLN A 37 -2.170 -3.285 10.677 1.00 1.00 C ATOM 600 CG GLN A 37 -3.355 -3.283 11.651 1.00 1.01 C ATOM 601 CD GLN A 37 -3.763 -4.704 12.014 1.00 1.61 C ATOM 602 OE1 GLN A 37 -4.704 -5.251 11.445 1.00 2.57 O ATOM 603 NE2 GLN A 37 -3.057 -5.316 12.958 1.00 2.00 N ATOM 0 H GLN A 37 -3.458 -1.484 9.631 1.00 0.90 H new ATOM 0 HA GLN A 37 -1.346 -1.470 11.456 1.00 0.98 H new ATOM 0 HB2 GLN A 37 -2.492 -3.686 9.716 1.00 1.00 H new ATOM 0 HB3 GLN A 37 -1.392 -3.948 11.054 1.00 1.00 H new ATOM 0 HG2 GLN A 37 -3.087 -2.735 12.555 1.00 1.01 H new ATOM 0 HG3 GLN A 37 -4.200 -2.762 11.201 1.00 1.01 H new ATOM 0 HE21 GLN A 37 -2.281 -4.831 13.410 1.00 2.00 H new ATOM 0 HE22 GLN A 37 -3.290 -6.271 13.231 1.00 2.00 H new ATOM 612 N TRP A 38 -0.406 -2.035 8.340 1.00 0.91 N ATOM 613 CA TRP A 38 0.732 -1.947 7.439 1.00 0.96 C ATOM 614 C TRP A 38 1.480 -0.625 7.627 1.00 1.10 C ATOM 615 O TRP A 38 2.676 -0.644 7.920 1.00 1.30 O ATOM 616 CB TRP A 38 0.292 -2.200 5.985 1.00 0.86 C ATOM 617 CG TRP A 38 -0.027 -3.611 5.600 1.00 0.83 C ATOM 618 CD1 TRP A 38 0.319 -4.749 6.245 1.00 0.88 C ATOM 619 CD2 TRP A 38 -0.716 -4.041 4.396 1.00 0.78 C ATOM 620 NE1 TRP A 38 -0.097 -5.842 5.513 1.00 0.87 N ATOM 621 CE2 TRP A 38 -0.734 -5.461 4.350 1.00 0.80 C ATOM 622 CE3 TRP A 38 -1.296 -3.351 3.320 1.00 0.74 C ATOM 623 CZ2 TRP A 38 -1.307 -6.162 3.279 1.00 0.78 C ATOM 624 CZ3 TRP A 38 -1.845 -4.033 2.221 1.00 0.70 C ATOM 625 CH2 TRP A 38 -1.884 -5.438 2.216 1.00 0.71 C ATOM 0 H TRP A 38 -1.296 -2.193 7.867 1.00 0.91 H new ATOM 0 HA TRP A 38 1.445 -2.733 7.687 1.00 0.96 H new ATOM 0 HB2 TRP A 38 -0.589 -1.589 5.788 1.00 0.86 H new ATOM 0 HB3 TRP A 38 1.083 -1.841 5.326 1.00 0.86 H new ATOM 0 HD1 TRP A 38 0.841 -4.795 7.189 1.00 0.88 H new ATOM 0 HE1 TRP A 38 0.048 -6.811 5.796 1.00 0.87 H new ATOM 0 HE3 TRP A 38 -1.321 -2.271 3.337 1.00 0.74 H new ATOM 0 HZ2 TRP A 38 -1.306 -7.242 3.269 1.00 0.78 H new ATOM 0 HZ3 TRP A 38 -2.237 -3.478 1.381 1.00 0.70 H new ATOM 0 HH2 TRP A 38 -2.356 -5.963 1.398 1.00 0.71 H new ATOM 636 N GLU A 39 0.816 0.530 7.493 1.00 1.03 N ATOM 637 CA GLU A 39 1.532 1.793 7.653 1.00 1.28 C ATOM 638 C GLU A 39 2.132 1.948 9.055 1.00 1.41 C ATOM 639 O GLU A 39 3.221 2.500 9.195 1.00 1.73 O ATOM 640 CB GLU A 39 0.721 3.018 7.207 1.00 1.33 C ATOM 641 CG GLU A 39 -0.604 3.203 7.947 1.00 1.97 C ATOM 642 CD GLU A 39 -1.115 4.627 7.849 1.00 2.25 C ATOM 643 OE1 GLU A 39 -0.355 5.539 8.247 1.00 3.28 O ATOM 644 OE2 GLU A 39 -2.229 4.844 7.326 1.00 2.47 O ATOM 0 H GLU A 39 -0.178 0.613 7.282 1.00 1.03 H new ATOM 0 HA GLU A 39 2.374 1.747 6.962 1.00 1.28 H new ATOM 0 HB2 GLU A 39 1.329 3.912 7.347 1.00 1.33 H new ATOM 0 HB3 GLU A 39 0.518 2.935 6.139 1.00 1.33 H new ATOM 0 HG2 GLU A 39 -1.348 2.522 7.534 1.00 1.97 H new ATOM 0 HG3 GLU A 39 -0.474 2.936 8.996 1.00 1.97 H new ATOM 651 N ARG A 40 1.462 1.420 10.084 1.00 1.36 N ATOM 652 CA ARG A 40 1.973 1.418 11.450 1.00 1.63 C ATOM 653 C ARG A 40 3.106 0.403 11.667 1.00 1.64 C ATOM 654 O ARG A 40 3.553 0.249 12.801 1.00 2.22 O ATOM 655 CB ARG A 40 0.831 1.165 12.443 1.00 2.28 C ATOM 656 CG ARG A 40 -0.185 2.313 12.466 1.00 1.76 C ATOM 657 CD ARG A 40 -1.269 2.055 13.520 1.00 2.58 C ATOM 658 NE ARG A 40 -0.804 2.435 14.866 1.00 3.65 N ATOM 659 CZ ARG A 40 -0.282 1.633 15.812 1.00 4.93 C ATOM 660 NH1 ARG A 40 -0.227 0.309 15.659 1.00 5.39 N ATOM 661 NH2 ARG A 40 0.197 2.178 16.935 1.00 6.41 N ATOM 0 H ARG A 40 0.546 0.981 9.988 1.00 1.36 H new ATOM 0 HA ARG A 40 2.401 2.405 11.627 1.00 1.63 H new ATOM 0 HB2 ARG A 40 0.322 0.238 12.180 1.00 2.28 H new ATOM 0 HB3 ARG A 40 1.245 1.029 13.442 1.00 2.28 H new ATOM 0 HG2 ARG A 40 0.324 3.252 12.683 1.00 1.76 H new ATOM 0 HG3 ARG A 40 -0.644 2.419 11.483 1.00 1.76 H new ATOM 0 HD2 ARG A 40 -2.166 2.621 13.269 1.00 2.58 H new ATOM 0 HD3 ARG A 40 -1.545 1.000 13.512 1.00 2.58 H new ATOM 0 HE ARG A 40 -0.888 3.422 15.109 1.00 3.65 H new ATOM 0 HH11 ARG A 40 -0.587 -0.121 14.807 1.00 5.39 H new ATOM 0 HH12 ARG A 40 0.175 -0.273 16.394 1.00 5.39 H new ATOM 0 HH21 ARG A 40 0.164 3.189 17.066 1.00 6.41 H new ATOM 0 HH22 ARG A 40 0.596 1.583 17.661 1.00 6.41 H new ATOM 675 N SER A 41 3.592 -0.280 10.623 1.00 1.40 N ATOM 676 CA SER A 41 4.719 -1.203 10.708 1.00 1.87 C ATOM 677 C SER A 41 4.388 -2.446 11.543 1.00 1.50 C ATOM 678 O SER A 41 5.308 -3.110 12.023 1.00 1.83 O ATOM 679 CB SER A 41 5.973 -0.493 11.248 1.00 2.87 C ATOM 680 OG SER A 41 7.103 -1.331 11.106 1.00 4.33 O ATOM 0 H SER A 41 3.204 -0.202 9.683 1.00 1.40 H new ATOM 0 HA SER A 41 4.929 -1.546 9.695 1.00 1.87 H new ATOM 0 HB2 SER A 41 6.133 0.441 10.709 1.00 2.87 H new ATOM 0 HB3 SER A 41 5.831 -0.235 12.297 1.00 2.87 H new ATOM 0 HG SER A 41 6.866 -2.247 11.363 1.00 4.33 H new ATOM 686 N GLU A 42 3.108 -2.782 11.725 1.00 1.24 N ATOM 687 CA GLU A 42 2.742 -3.951 12.515 1.00 1.44 C ATOM 688 C GLU A 42 3.084 -5.225 11.743 1.00 1.45 C ATOM 689 O GLU A 42 3.562 -6.203 12.312 1.00 1.81 O ATOM 690 CB GLU A 42 1.250 -3.912 12.846 1.00 1.88 C ATOM 691 CG GLU A 42 0.887 -2.686 13.694 1.00 1.58 C ATOM 692 CD GLU A 42 -0.611 -2.610 13.932 1.00 1.94 C ATOM 693 OE1 GLU A 42 -1.230 -3.687 14.059 1.00 3.01 O ATOM 694 OE2 GLU A 42 -1.114 -1.465 13.981 1.00 2.21 O ATOM 0 H GLU A 42 2.318 -2.265 11.339 1.00 1.24 H new ATOM 0 HA GLU A 42 3.305 -3.944 13.448 1.00 1.44 H new ATOM 0 HB2 GLU A 42 0.673 -3.898 11.922 1.00 1.88 H new ATOM 0 HB3 GLU A 42 0.973 -4.820 13.382 1.00 1.88 H new ATOM 0 HG2 GLU A 42 1.408 -2.734 14.650 1.00 1.58 H new ATOM 0 HG3 GLU A 42 1.225 -1.780 13.192 1.00 1.58 H new ATOM 701 N THR A 43 2.813 -5.204 10.438 1.00 1.36 N ATOM 702 CA THR A 43 3.158 -6.255 9.499 1.00 1.45 C ATOM 703 C THR A 43 3.568 -5.563 8.198 1.00 1.26 C ATOM 704 O THR A 43 3.335 -4.364 8.048 1.00 1.10 O ATOM 705 CB THR A 43 1.954 -7.195 9.304 1.00 1.73 C ATOM 706 OG1 THR A 43 0.781 -6.453 9.044 1.00 1.73 O ATOM 707 CG2 THR A 43 1.695 -8.062 10.540 1.00 2.01 C ATOM 0 H THR A 43 2.329 -4.422 9.996 1.00 1.36 H new ATOM 0 HA THR A 43 3.979 -6.874 9.860 1.00 1.45 H new ATOM 0 HB THR A 43 2.200 -7.838 8.459 1.00 1.73 H new ATOM 0 HG1 THR A 43 0.027 -7.066 8.921 1.00 1.73 H new ATOM 0 HG21 THR A 43 0.837 -8.709 10.357 1.00 2.01 H new ATOM 0 HG22 THR A 43 2.573 -8.674 10.746 1.00 2.01 H new ATOM 0 HG23 THR A 43 1.490 -7.421 11.398 1.00 2.01 H new ATOM 715 N GLU A 44 4.167 -6.309 7.268 1.00 1.40 N ATOM 716 CA GLU A 44 4.463 -5.865 5.914 1.00 1.30 C ATOM 717 C GLU A 44 3.802 -6.917 5.006 1.00 1.33 C ATOM 718 O GLU A 44 3.789 -8.095 5.370 1.00 1.74 O ATOM 719 CB GLU A 44 5.996 -5.740 5.756 1.00 1.64 C ATOM 720 CG GLU A 44 6.440 -4.792 4.627 1.00 2.92 C ATOM 721 CD GLU A 44 7.916 -4.400 4.702 1.00 3.60 C ATOM 722 OE1 GLU A 44 8.734 -5.280 5.040 1.00 4.27 O ATOM 723 OE2 GLU A 44 8.208 -3.219 4.394 1.00 4.33 O ATOM 0 H GLU A 44 4.467 -7.267 7.447 1.00 1.40 H new ATOM 0 HA GLU A 44 4.074 -4.880 5.656 1.00 1.30 H new ATOM 0 HB2 GLU A 44 6.419 -5.389 6.697 1.00 1.64 H new ATOM 0 HB3 GLU A 44 6.412 -6.730 5.569 1.00 1.64 H new ATOM 0 HG2 GLU A 44 6.248 -5.270 3.666 1.00 2.92 H new ATOM 0 HG3 GLU A 44 5.831 -3.889 4.661 1.00 2.92 H new ATOM 730 N PRO A 45 3.169 -6.509 3.896 1.00 0.99 N ATOM 731 CA PRO A 45 2.463 -7.384 2.960 1.00 0.94 C ATOM 732 C PRO A 45 3.368 -8.497 2.428 1.00 0.95 C ATOM 733 O PRO A 45 4.569 -8.289 2.269 1.00 1.08 O ATOM 734 CB PRO A 45 2.050 -6.473 1.799 1.00 0.91 C ATOM 735 CG PRO A 45 3.010 -5.301 1.913 1.00 0.83 C ATOM 736 CD PRO A 45 3.160 -5.148 3.409 1.00 0.83 C ATOM 0 HA PRO A 45 1.619 -7.872 3.448 1.00 0.94 H new ATOM 0 HB2 PRO A 45 2.145 -6.978 0.838 1.00 0.91 H new ATOM 0 HB3 PRO A 45 1.012 -6.153 1.889 1.00 0.91 H new ATOM 0 HG2 PRO A 45 3.964 -5.509 1.428 1.00 0.83 H new ATOM 0 HG3 PRO A 45 2.607 -4.400 1.451 1.00 0.83 H new ATOM 0 HD2 PRO A 45 4.081 -4.625 3.667 1.00 0.83 H new ATOM 0 HD3 PRO A 45 2.337 -4.575 3.837 1.00 0.83 H new ATOM 744 N ASN A 46 2.778 -9.649 2.080 1.00 0.90 N ATOM 745 CA ASN A 46 3.477 -10.711 1.352 1.00 0.90 C ATOM 746 C ASN A 46 3.046 -10.755 -0.105 1.00 0.80 C ATOM 747 O ASN A 46 2.203 -9.969 -0.507 1.00 0.71 O ATOM 748 CB ASN A 46 3.270 -12.076 2.026 1.00 1.06 C ATOM 749 CG ASN A 46 2.055 -12.837 1.484 1.00 1.62 C ATOM 750 OD1 ASN A 46 2.216 -13.816 0.764 1.00 3.51 O ATOM 751 ND2 ASN A 46 0.837 -12.389 1.770 1.00 1.36 N ATOM 0 H ASN A 46 1.805 -9.868 2.296 1.00 0.90 H new ATOM 0 HA ASN A 46 4.542 -10.482 1.379 1.00 0.90 H new ATOM 0 HB2 ASN A 46 4.164 -12.683 1.885 1.00 1.06 H new ATOM 0 HB3 ASN A 46 3.150 -11.930 3.099 1.00 1.06 H new ATOM 0 HD21 ASN A 46 0.017 -12.861 1.389 1.00 1.36 H new ATOM 0 HD22 ASN A 46 0.722 -11.573 2.371 1.00 1.36 H new ATOM 758 N GLY A 47 3.620 -11.684 -0.875 1.00 0.88 N ATOM 759 CA GLY A 47 3.478 -11.819 -2.324 1.00 0.89 C ATOM 760 C GLY A 47 2.148 -11.300 -2.880 1.00 0.74 C ATOM 761 O GLY A 47 2.117 -10.246 -3.514 1.00 0.67 O ATOM 0 H GLY A 47 4.229 -12.400 -0.480 1.00 0.88 H new ATOM 0 HA2 GLY A 47 4.294 -11.283 -2.808 1.00 0.89 H new ATOM 0 HA3 GLY A 47 3.584 -12.870 -2.591 1.00 0.89 H new ATOM 765 N GLU A 48 1.054 -12.028 -2.623 1.00 0.73 N ATOM 766 CA GLU A 48 -0.283 -11.670 -3.093 1.00 0.69 C ATOM 767 C GLU A 48 -0.596 -10.227 -2.716 1.00 0.58 C ATOM 768 O GLU A 48 -1.055 -9.440 -3.539 1.00 0.61 O ATOM 769 CB GLU A 48 -1.313 -12.634 -2.474 1.00 0.84 C ATOM 770 CG GLU A 48 -2.764 -12.401 -2.941 1.00 1.86 C ATOM 771 CD GLU A 48 -3.439 -11.154 -2.364 1.00 3.41 C ATOM 772 OE1 GLU A 48 -3.118 -10.802 -1.206 1.00 3.94 O ATOM 773 OE2 GLU A 48 -4.261 -10.566 -3.097 1.00 4.60 O ATOM 0 H GLU A 48 1.076 -12.890 -2.077 1.00 0.73 H new ATOM 0 HA GLU A 48 -0.329 -11.755 -4.179 1.00 0.69 H new ATOM 0 HB2 GLU A 48 -1.026 -13.657 -2.716 1.00 0.84 H new ATOM 0 HB3 GLU A 48 -1.274 -12.540 -1.389 1.00 0.84 H new ATOM 0 HG2 GLU A 48 -2.772 -12.329 -4.029 1.00 1.86 H new ATOM 0 HG3 GLU A 48 -3.360 -13.274 -2.675 1.00 1.86 H new ATOM 780 N ASN A 49 -0.327 -9.874 -1.465 1.00 0.60 N ATOM 781 CA ASN A 49 -0.702 -8.580 -0.933 1.00 0.63 C ATOM 782 C ASN A 49 0.097 -7.481 -1.616 1.00 0.54 C ATOM 783 O ASN A 49 -0.436 -6.418 -1.906 1.00 0.59 O ATOM 784 CB ASN A 49 -0.418 -8.494 0.567 1.00 0.87 C ATOM 785 CG ASN A 49 -0.924 -9.615 1.462 1.00 1.75 C ATOM 786 OD1 ASN A 49 -0.254 -9.927 2.448 1.00 2.90 O ATOM 787 ND2 ASN A 49 -2.064 -10.227 1.167 1.00 1.50 N ATOM 0 H ASN A 49 0.155 -10.477 -0.798 1.00 0.60 H new ATOM 0 HA ASN A 49 -1.769 -8.454 -1.114 1.00 0.63 H new ATOM 0 HB2 ASN A 49 0.662 -8.426 0.698 1.00 0.87 H new ATOM 0 HB3 ASN A 49 -0.843 -7.559 0.933 1.00 0.87 H new ATOM 0 HD21 ASN A 49 -2.408 -10.979 1.764 1.00 1.50 H new ATOM 0 HD22 ASN A 49 -2.596 -9.945 0.343 1.00 1.50 H new ATOM 794 N LEU A 50 1.386 -7.722 -1.842 1.00 0.56 N ATOM 795 CA LEU A 50 2.305 -6.798 -2.478 1.00 0.56 C ATOM 796 C LEU A 50 1.843 -6.600 -3.928 1.00 0.54 C ATOM 797 O LEU A 50 1.757 -5.472 -4.414 1.00 0.56 O ATOM 798 CB LEU A 50 3.728 -7.381 -2.356 1.00 0.66 C ATOM 799 CG LEU A 50 4.866 -6.345 -2.404 1.00 0.55 C ATOM 800 CD1 LEU A 50 4.695 -5.286 -3.495 1.00 1.37 C ATOM 801 CD2 LEU A 50 5.042 -5.644 -1.055 1.00 1.27 C ATOM 0 H LEU A 50 1.830 -8.601 -1.575 1.00 0.56 H new ATOM 0 HA LEU A 50 2.319 -5.816 -2.005 1.00 0.56 H new ATOM 0 HB2 LEU A 50 3.799 -7.932 -1.418 1.00 0.66 H new ATOM 0 HB3 LEU A 50 3.879 -8.101 -3.161 1.00 0.66 H new ATOM 0 HG LEU A 50 5.758 -6.923 -2.646 1.00 0.55 H new ATOM 0 HD11 LEU A 50 5.536 -4.593 -3.465 1.00 1.37 H new ATOM 0 HD12 LEU A 50 4.659 -5.771 -4.470 1.00 1.37 H new ATOM 0 HD13 LEU A 50 3.768 -4.738 -3.328 1.00 1.37 H new ATOM 0 HD21 LEU A 50 5.853 -4.919 -1.125 1.00 1.27 H new ATOM 0 HD22 LEU A 50 4.118 -5.130 -0.789 1.00 1.27 H new ATOM 0 HD23 LEU A 50 5.280 -6.383 -0.289 1.00 1.27 H new ATOM 813 N LEU A 51 1.478 -7.689 -4.610 1.00 0.56 N ATOM 814 CA LEU A 51 0.805 -7.632 -5.903 1.00 0.70 C ATOM 815 C LEU A 51 -0.446 -6.747 -5.812 1.00 0.66 C ATOM 816 O LEU A 51 -0.595 -5.797 -6.581 1.00 0.72 O ATOM 817 CB LEU A 51 0.465 -9.057 -6.382 1.00 0.85 C ATOM 818 CG LEU A 51 1.502 -9.690 -7.326 1.00 1.09 C ATOM 819 CD1 LEU A 51 1.383 -9.096 -8.731 1.00 2.49 C ATOM 820 CD2 LEU A 51 2.947 -9.587 -6.823 1.00 1.47 C ATOM 0 H LEU A 51 1.644 -8.638 -4.276 1.00 0.56 H new ATOM 0 HA LEU A 51 1.471 -7.183 -6.640 1.00 0.70 H new ATOM 0 HB2 LEU A 51 0.350 -9.700 -5.509 1.00 0.85 H new ATOM 0 HB3 LEU A 51 -0.499 -9.033 -6.889 1.00 0.85 H new ATOM 0 HG LEU A 51 1.268 -10.754 -7.355 1.00 1.09 H new ATOM 0 HD11 LEU A 51 2.124 -9.556 -9.384 1.00 2.49 H new ATOM 0 HD12 LEU A 51 0.384 -9.288 -9.124 1.00 2.49 H new ATOM 0 HD13 LEU A 51 1.555 -8.021 -8.687 1.00 2.49 H new ATOM 0 HD21 LEU A 51 3.617 -10.056 -7.543 1.00 1.47 H new ATOM 0 HD22 LEU A 51 3.217 -8.538 -6.705 1.00 1.47 H new ATOM 0 HD23 LEU A 51 3.035 -10.094 -5.862 1.00 1.47 H new ATOM 832 N ALA A 52 -1.340 -7.033 -4.863 1.00 0.63 N ATOM 833 CA ALA A 52 -2.598 -6.321 -4.709 1.00 0.71 C ATOM 834 C ALA A 52 -2.360 -4.827 -4.481 1.00 0.62 C ATOM 835 O ALA A 52 -3.007 -3.982 -5.095 1.00 0.69 O ATOM 836 CB ALA A 52 -3.404 -6.968 -3.583 1.00 0.81 C ATOM 0 H ALA A 52 -1.204 -7.774 -4.176 1.00 0.63 H new ATOM 0 HA ALA A 52 -3.180 -6.396 -5.628 1.00 0.71 H new ATOM 0 HB1 ALA A 52 -4.349 -6.439 -3.462 1.00 0.81 H new ATOM 0 HB2 ALA A 52 -3.601 -8.011 -3.830 1.00 0.81 H new ATOM 0 HB3 ALA A 52 -2.837 -6.916 -2.653 1.00 0.81 H new ATOM 842 N LEU A 53 -1.405 -4.510 -3.616 1.00 0.52 N ATOM 843 CA LEU A 53 -0.933 -3.170 -3.337 1.00 0.49 C ATOM 844 C LEU A 53 -0.441 -2.501 -4.610 1.00 0.53 C ATOM 845 O LEU A 53 -0.931 -1.435 -4.966 1.00 0.57 O ATOM 846 CB LEU A 53 0.155 -3.256 -2.266 1.00 0.49 C ATOM 847 CG LEU A 53 -0.427 -3.177 -0.856 1.00 0.62 C ATOM 848 CD1 LEU A 53 0.619 -3.797 0.061 1.00 1.68 C ATOM 849 CD2 LEU A 53 -0.669 -1.711 -0.461 1.00 1.57 C ATOM 0 H LEU A 53 -0.919 -5.218 -3.066 1.00 0.52 H new ATOM 0 HA LEU A 53 -1.746 -2.549 -2.959 1.00 0.49 H new ATOM 0 HB2 LEU A 53 0.704 -4.191 -2.380 1.00 0.49 H new ATOM 0 HB3 LEU A 53 0.871 -2.446 -2.409 1.00 0.49 H new ATOM 0 HG LEU A 53 -1.383 -3.696 -0.789 1.00 0.62 H new ATOM 0 HD11 LEU A 53 0.262 -3.771 1.090 1.00 1.68 H new ATOM 0 HD12 LEU A 53 0.796 -4.831 -0.236 1.00 1.68 H new ATOM 0 HD13 LEU A 53 1.549 -3.233 -0.014 1.00 1.68 H new ATOM 0 HD21 LEU A 53 -1.084 -1.669 0.546 1.00 1.57 H new ATOM 0 HD22 LEU A 53 0.275 -1.166 -0.487 1.00 1.57 H new ATOM 0 HD23 LEU A 53 -1.370 -1.256 -1.161 1.00 1.57 H new ATOM 861 N SER A 54 0.519 -3.110 -5.301 1.00 0.55 N ATOM 862 CA SER A 54 1.107 -2.512 -6.487 1.00 0.65 C ATOM 863 C SER A 54 0.052 -2.226 -7.564 1.00 0.74 C ATOM 864 O SER A 54 0.045 -1.120 -8.109 1.00 0.80 O ATOM 865 CB SER A 54 2.311 -3.328 -6.967 1.00 0.61 C ATOM 866 OG SER A 54 2.024 -4.704 -7.078 1.00 1.91 O ATOM 0 H SER A 54 0.905 -4.022 -5.055 1.00 0.55 H new ATOM 0 HA SER A 54 1.504 -1.530 -6.230 1.00 0.65 H new ATOM 0 HB2 SER A 54 2.639 -2.950 -7.935 1.00 0.61 H new ATOM 0 HB3 SER A 54 3.140 -3.188 -6.273 1.00 0.61 H new ATOM 0 HG SER A 54 2.035 -5.113 -6.188 1.00 1.91 H new ATOM 872 N LYS A 55 -0.883 -3.156 -7.823 1.00 0.75 N ATOM 873 CA LYS A 55 -1.990 -2.849 -8.731 1.00 0.79 C ATOM 874 C LYS A 55 -2.874 -1.729 -8.179 1.00 0.82 C ATOM 875 O LYS A 55 -3.144 -0.755 -8.883 1.00 0.91 O ATOM 876 CB LYS A 55 -2.767 -4.085 -9.229 1.00 0.84 C ATOM 877 CG LYS A 55 -3.458 -5.026 -8.226 1.00 2.07 C ATOM 878 CD LYS A 55 -4.838 -4.601 -7.681 1.00 3.54 C ATOM 879 CE LYS A 55 -5.666 -5.842 -7.279 1.00 5.07 C ATOM 880 NZ LYS A 55 -6.659 -5.580 -6.211 1.00 6.49 N ATOM 0 H LYS A 55 -0.893 -4.097 -7.429 1.00 0.75 H new ATOM 0 HA LYS A 55 -1.538 -2.462 -9.644 1.00 0.79 H new ATOM 0 HB2 LYS A 55 -3.534 -3.728 -9.917 1.00 0.84 H new ATOM 0 HB3 LYS A 55 -2.072 -4.689 -9.812 1.00 0.84 H new ATOM 0 HG2 LYS A 55 -3.570 -6.000 -8.702 1.00 2.07 H new ATOM 0 HG3 LYS A 55 -2.789 -5.162 -7.377 1.00 2.07 H new ATOM 0 HD2 LYS A 55 -4.709 -3.947 -6.818 1.00 3.54 H new ATOM 0 HD3 LYS A 55 -5.374 -4.028 -8.438 1.00 3.54 H new ATOM 0 HE2 LYS A 55 -6.185 -6.221 -8.159 1.00 5.07 H new ATOM 0 HE3 LYS A 55 -4.987 -6.627 -6.946 1.00 5.07 H new ATOM 0 HZ1 LYS A 55 -7.521 -6.131 -6.396 1.00 6.49 H new ATOM 0 HZ2 LYS A 55 -6.261 -5.858 -5.291 1.00 6.49 H new ATOM 0 HZ3 LYS A 55 -6.892 -4.567 -6.195 1.00 6.49 H new ATOM 894 N ALA A 56 -3.304 -1.821 -6.915 1.00 0.79 N ATOM 895 CA ALA A 56 -4.161 -0.794 -6.327 1.00 0.84 C ATOM 896 C ALA A 56 -3.541 0.596 -6.401 1.00 0.85 C ATOM 897 O ALA A 56 -4.215 1.603 -6.609 1.00 0.95 O ATOM 898 CB ALA A 56 -4.476 -1.154 -4.882 1.00 0.81 C ATOM 0 H ALA A 56 -3.073 -2.591 -6.287 1.00 0.79 H new ATOM 0 HA ALA A 56 -5.081 -0.762 -6.910 1.00 0.84 H new ATOM 0 HB1 ALA A 56 -5.115 -0.386 -4.447 1.00 0.81 H new ATOM 0 HB2 ALA A 56 -4.990 -2.115 -4.850 1.00 0.81 H new ATOM 0 HB3 ALA A 56 -3.549 -1.220 -4.313 1.00 0.81 H new ATOM 904 N LEU A 57 -2.231 0.615 -6.224 1.00 0.80 N ATOM 905 CA LEU A 57 -1.373 1.781 -6.244 1.00 0.81 C ATOM 906 C LEU A 57 -0.699 1.930 -7.609 1.00 0.93 C ATOM 907 O LEU A 57 0.399 2.482 -7.675 1.00 1.21 O ATOM 908 CB LEU A 57 -0.330 1.658 -5.126 1.00 0.79 C ATOM 909 CG LEU A 57 -0.930 1.590 -3.714 1.00 0.84 C ATOM 910 CD1 LEU A 57 0.159 1.189 -2.715 1.00 0.94 C ATOM 911 CD2 LEU A 57 -1.518 2.940 -3.288 1.00 1.04 C ATOM 0 H LEU A 57 -1.706 -0.243 -6.051 1.00 0.80 H new ATOM 0 HA LEU A 57 -1.972 2.676 -6.074 1.00 0.81 H new ATOM 0 HB2 LEU A 57 0.268 0.763 -5.299 1.00 0.79 H new ATOM 0 HB3 LEU A 57 0.348 2.510 -5.181 1.00 0.79 H new ATOM 0 HG LEU A 57 -1.731 0.851 -3.726 1.00 0.84 H new ATOM 0 HD11 LEU A 57 -0.267 1.141 -1.713 1.00 0.94 H new ATOM 0 HD12 LEU A 57 0.560 0.212 -2.986 1.00 0.94 H new ATOM 0 HD13 LEU A 57 0.960 1.928 -2.734 1.00 0.94 H new ATOM 0 HD21 LEU A 57 -1.934 2.855 -2.284 1.00 1.04 H new ATOM 0 HD22 LEU A 57 -0.733 3.697 -3.293 1.00 1.04 H new ATOM 0 HD23 LEU A 57 -2.306 3.230 -3.984 1.00 1.04 H new ATOM 923 N GLN A 58 -1.356 1.482 -8.685 1.00 0.95 N ATOM 924 CA GLN A 58 -1.012 1.728 -10.083 1.00 1.09 C ATOM 925 C GLN A 58 0.502 1.780 -10.341 1.00 1.12 C ATOM 926 O GLN A 58 1.004 2.761 -10.889 1.00 1.28 O ATOM 927 CB GLN A 58 -1.717 2.998 -10.608 1.00 1.21 C ATOM 928 CG GLN A 58 -3.117 3.267 -10.028 1.00 1.24 C ATOM 929 CD GLN A 58 -3.100 4.198 -8.811 1.00 2.16 C ATOM 930 OE1 GLN A 58 -2.054 4.491 -8.231 1.00 3.23 O ATOM 931 NE2 GLN A 58 -4.258 4.731 -8.434 1.00 3.33 N ATOM 0 H GLN A 58 -2.191 0.904 -8.593 1.00 0.95 H new ATOM 0 HA GLN A 58 -1.378 0.869 -10.645 1.00 1.09 H new ATOM 0 HB2 GLN A 58 -1.083 3.859 -10.395 1.00 1.21 H new ATOM 0 HB3 GLN A 58 -1.800 2.924 -11.692 1.00 1.21 H new ATOM 0 HG2 GLN A 58 -3.746 3.705 -10.803 1.00 1.24 H new ATOM 0 HG3 GLN A 58 -3.574 2.319 -9.745 1.00 1.24 H new ATOM 0 HE21 GLN A 58 -5.118 4.480 -8.922 1.00 3.33 H new ATOM 0 HE22 GLN A 58 -4.287 5.391 -7.656 1.00 3.33 H new ATOM 940 N CYS A 59 1.248 0.756 -9.920 1.00 0.99 N ATOM 941 CA CYS A 59 2.706 0.767 -10.016 1.00 0.95 C ATOM 942 C CYS A 59 3.263 -0.649 -9.892 1.00 0.75 C ATOM 943 O CYS A 59 2.504 -1.616 -9.873 1.00 0.75 O ATOM 944 CB CYS A 59 3.313 1.694 -8.952 1.00 1.04 C ATOM 945 SG CYS A 59 3.120 0.921 -7.331 1.00 0.97 S ATOM 0 H CYS A 59 0.862 -0.094 -9.508 1.00 0.99 H new ATOM 0 HA CYS A 59 2.984 1.154 -10.996 1.00 0.95 H new ATOM 0 HB2 CYS A 59 4.368 1.871 -9.163 1.00 1.04 H new ATOM 0 HB3 CYS A 59 2.817 2.664 -8.969 1.00 1.04 H new ATOM 0 HG CYS A 59 1.972 1.258 -6.823 1.00 0.97 H new ATOM 951 N SER A 60 4.591 -0.767 -9.854 1.00 0.74 N ATOM 952 CA SER A 60 5.343 -2.003 -9.784 1.00 0.67 C ATOM 953 C SER A 60 5.623 -2.391 -8.319 1.00 0.67 C ATOM 954 O SER A 60 5.561 -1.544 -7.427 1.00 0.87 O ATOM 955 CB SER A 60 6.617 -1.751 -10.599 1.00 0.87 C ATOM 956 OG SER A 60 7.113 -0.461 -10.295 1.00 1.12 O ATOM 0 H SER A 60 5.199 0.052 -9.873 1.00 0.74 H new ATOM 0 HA SER A 60 4.796 -2.852 -10.195 1.00 0.67 H new ATOM 0 HB2 SER A 60 7.367 -2.507 -10.367 1.00 0.87 H new ATOM 0 HB3 SER A 60 6.403 -1.830 -11.665 1.00 0.87 H new ATOM 0 HG SER A 60 7.964 -0.542 -9.815 1.00 1.12 H new ATOM 962 N PRO A 61 5.885 -3.679 -8.039 1.00 0.60 N ATOM 963 CA PRO A 61 6.079 -4.179 -6.683 1.00 0.62 C ATOM 964 C PRO A 61 7.356 -3.631 -6.044 1.00 0.85 C ATOM 965 O PRO A 61 7.352 -3.284 -4.862 1.00 0.93 O ATOM 966 CB PRO A 61 6.105 -5.706 -6.809 1.00 0.65 C ATOM 967 CG PRO A 61 6.565 -5.946 -8.245 1.00 0.81 C ATOM 968 CD PRO A 61 5.930 -4.775 -8.995 1.00 0.69 C ATOM 0 HA PRO A 61 5.278 -3.850 -6.021 1.00 0.62 H new ATOM 0 HB2 PRO A 61 6.790 -6.155 -6.089 1.00 0.65 H new ATOM 0 HB3 PRO A 61 5.122 -6.139 -6.626 1.00 0.65 H new ATOM 0 HG2 PRO A 61 7.652 -5.941 -8.329 1.00 0.81 H new ATOM 0 HG3 PRO A 61 6.220 -6.907 -8.626 1.00 0.81 H new ATOM 0 HD2 PRO A 61 6.518 -4.506 -9.873 1.00 0.69 H new ATOM 0 HD3 PRO A 61 4.930 -5.030 -9.347 1.00 0.69 H new ATOM 976 N ASP A 62 8.436 -3.557 -6.827 1.00 1.05 N ATOM 977 CA ASP A 62 9.736 -3.019 -6.442 1.00 1.36 C ATOM 978 C ASP A 62 9.601 -1.781 -5.552 1.00 1.47 C ATOM 979 O ASP A 62 10.175 -1.740 -4.462 1.00 1.70 O ATOM 980 CB ASP A 62 10.579 -2.735 -7.698 1.00 1.70 C ATOM 981 CG ASP A 62 10.062 -1.572 -8.539 1.00 2.40 C ATOM 982 OD1 ASP A 62 8.822 -1.405 -8.578 1.00 3.11 O ATOM 983 OD2 ASP A 62 10.907 -0.856 -9.110 1.00 3.14 O ATOM 0 H ASP A 62 8.423 -3.887 -7.792 1.00 1.05 H new ATOM 0 HA ASP A 62 10.254 -3.768 -5.844 1.00 1.36 H new ATOM 0 HB2 ASP A 62 11.605 -2.524 -7.395 1.00 1.70 H new ATOM 0 HB3 ASP A 62 10.607 -3.633 -8.315 1.00 1.70 H new ATOM 988 N TYR A 63 8.807 -0.800 -5.989 1.00 1.41 N ATOM 989 CA TYR A 63 8.542 0.433 -5.266 1.00 1.58 C ATOM 990 C TYR A 63 8.232 0.110 -3.815 1.00 1.54 C ATOM 991 O TYR A 63 8.850 0.646 -2.898 1.00 1.76 O ATOM 992 CB TYR A 63 7.378 1.203 -5.923 1.00 1.59 C ATOM 993 CG TYR A 63 7.093 2.607 -5.385 1.00 1.68 C ATOM 994 CD1 TYR A 63 6.755 2.830 -4.030 1.00 2.95 C ATOM 995 CD2 TYR A 63 7.061 3.697 -6.277 1.00 1.93 C ATOM 996 CE1 TYR A 63 6.485 4.122 -3.560 1.00 3.01 C ATOM 997 CE2 TYR A 63 6.764 4.989 -5.807 1.00 2.05 C ATOM 998 CZ TYR A 63 6.534 5.208 -4.437 1.00 1.94 C ATOM 999 OH TYR A 63 6.356 6.478 -3.988 1.00 2.12 O ATOM 0 H TYR A 63 8.319 -0.850 -6.883 1.00 1.41 H new ATOM 0 HA TYR A 63 9.425 1.072 -5.303 1.00 1.58 H new ATOM 0 HB2 TYR A 63 7.582 1.283 -6.991 1.00 1.59 H new ATOM 0 HB3 TYR A 63 6.472 0.607 -5.815 1.00 1.59 H new ATOM 0 HD1 TYR A 63 6.704 1.994 -3.349 1.00 2.95 H new ATOM 0 HD2 TYR A 63 7.265 3.540 -7.326 1.00 1.93 H new ATOM 0 HE1 TYR A 63 6.239 4.278 -2.520 1.00 3.01 H new ATOM 0 HE2 TYR A 63 6.712 5.815 -6.500 1.00 2.05 H new ATOM 0 HH TYR A 63 6.425 7.103 -4.739 1.00 2.12 H new ATOM 1009 N LEU A 64 7.235 -0.741 -3.621 1.00 1.42 N ATOM 1010 CA LEU A 64 6.574 -0.907 -2.343 1.00 1.73 C ATOM 1011 C LEU A 64 7.285 -1.952 -1.502 1.00 2.06 C ATOM 1012 O LEU A 64 7.235 -1.867 -0.274 1.00 2.57 O ATOM 1013 CB LEU A 64 5.098 -1.200 -2.598 1.00 1.73 C ATOM 1014 CG LEU A 64 4.470 0.068 -3.197 1.00 1.56 C ATOM 1015 CD1 LEU A 64 3.322 -0.324 -4.129 1.00 1.70 C ATOM 1016 CD2 LEU A 64 3.933 0.989 -2.093 1.00 1.71 C ATOM 0 H LEU A 64 6.861 -1.340 -4.357 1.00 1.42 H new ATOM 0 HA LEU A 64 6.625 0.007 -1.751 1.00 1.73 H new ATOM 0 HB2 LEU A 64 4.987 -2.042 -3.281 1.00 1.73 H new ATOM 0 HB3 LEU A 64 4.596 -1.474 -1.670 1.00 1.73 H new ATOM 0 HG LEU A 64 5.239 0.604 -3.753 1.00 1.56 H new ATOM 0 HD11 LEU A 64 2.876 0.575 -4.555 1.00 1.70 H new ATOM 0 HD12 LEU A 64 3.704 -0.954 -4.932 1.00 1.70 H new ATOM 0 HD13 LEU A 64 2.567 -0.872 -3.566 1.00 1.70 H new ATOM 0 HD21 LEU A 64 3.494 1.879 -2.543 1.00 1.71 H new ATOM 0 HD22 LEU A 64 3.173 0.461 -1.517 1.00 1.71 H new ATOM 0 HD23 LEU A 64 4.750 1.282 -1.434 1.00 1.71 H new