USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 264 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 Single : A 1 ASP N :NH3+ -163:sc= 0.866 (180deg=0.685) USER MOD Single : A 5 GLN : amide:sc= -0.0192 K(o=-0.019,f=-0.97) USER MOD Single : A 9 GLN : amide:sc= -0.437 X(o=-0.44,f=-0.44) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0458 USER MOD Single : A 17 SER OG : rot 84:sc= 0.997 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 29 TYR OH : rot 58:sc= 1.24 USER MOD Single : A 30 MET CE :methyl 168:sc= -0.0349 (180deg=-0.264) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 93:sc= 1.2 USER MOD Single : A 35 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 39 TYR OH : rot 135:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.193 6.296 9.199 1.00 4.35 N ATOM 2 CA ASP A 1 -7.081 5.337 8.089 1.00 2.60 C ATOM 3 C ASP A 1 -6.447 4.050 8.599 1.00 2.08 C ATOM 4 O ASP A 1 -6.057 3.965 9.763 1.00 3.30 O ATOM 5 CB ASP A 1 -6.213 5.885 6.943 1.00 3.38 C ATOM 6 CG ASP A 1 -4.809 6.221 7.405 1.00 4.76 C ATOM 7 OD1 ASP A 1 -4.608 6.334 8.634 1.00 5.43 O ATOM 8 OD2 ASP A 1 -3.929 6.445 6.553 1.00 5.66 O ATOM 0 H1 ASP A 1 -7.868 7.045 8.944 1.00 4.35 H new ATOM 0 H2 ASP A 1 -7.528 5.803 10.051 1.00 4.35 H new ATOM 0 H3 ASP A 1 -6.262 6.719 9.388 1.00 4.35 H new ATOM 0 HA ASP A 1 -8.085 5.156 7.706 1.00 2.60 H new ATOM 0 HB2 ASP A 1 -6.164 5.148 6.141 1.00 3.38 H new ATOM 0 HB3 ASP A 1 -6.682 6.777 6.528 1.00 3.38 H new ATOM 15 N ALA A 2 -6.331 3.065 7.713 1.00 0.81 N ATOM 16 CA ALA A 2 -5.527 1.866 7.908 1.00 0.66 C ATOM 17 C ALA A 2 -4.661 1.676 6.670 1.00 0.56 C ATOM 18 O ALA A 2 -3.438 1.718 6.713 1.00 0.61 O ATOM 19 CB ALA A 2 -6.437 0.647 8.104 1.00 1.34 C ATOM 0 H ALA A 2 -6.809 3.081 6.812 1.00 0.81 H new ATOM 0 HA ALA A 2 -4.903 1.970 8.795 1.00 0.66 H new ATOM 0 HB1 ALA A 2 -5.826 -0.244 8.249 1.00 1.34 H new ATOM 0 HB2 ALA A 2 -7.068 0.801 8.980 1.00 1.34 H new ATOM 0 HB3 ALA A 2 -7.065 0.517 7.223 1.00 1.34 H new ATOM 25 N CYS A 3 -5.334 1.452 5.553 1.00 0.56 N ATOM 26 CA CYS A 3 -4.765 1.130 4.262 1.00 0.64 C ATOM 27 C CYS A 3 -3.717 2.149 3.832 1.00 0.65 C ATOM 28 O CYS A 3 -2.542 1.832 3.714 1.00 0.63 O ATOM 29 CB CYS A 3 -5.918 1.082 3.274 1.00 0.82 C ATOM 30 SG CYS A 3 -5.426 0.695 1.608 1.00 1.27 S ATOM 0 H CYS A 3 -6.353 1.494 5.526 1.00 0.56 H new ATOM 0 HA CYS A 3 -4.247 0.172 4.307 1.00 0.64 H new ATOM 0 HB2 CYS A 3 -6.641 0.339 3.611 1.00 0.82 H new ATOM 0 HB3 CYS A 3 -6.427 2.046 3.277 1.00 0.82 H new ATOM 35 N GLU A 4 -4.120 3.397 3.647 1.00 0.76 N ATOM 36 CA GLU A 4 -3.184 4.482 3.372 1.00 0.79 C ATOM 37 C GLU A 4 -2.012 4.474 4.374 1.00 0.71 C ATOM 38 O GLU A 4 -0.842 4.473 3.993 1.00 0.77 O ATOM 39 CB GLU A 4 -3.970 5.796 3.387 1.00 0.95 C ATOM 40 CG GLU A 4 -4.763 5.994 2.087 1.00 2.02 C ATOM 41 CD GLU A 4 -3.895 6.390 0.903 1.00 3.06 C ATOM 42 OE1 GLU A 4 -2.682 6.623 1.087 1.00 3.68 O ATOM 43 OE2 GLU A 4 -4.477 6.534 -0.194 1.00 4.16 O ATOM 0 H GLU A 4 -5.097 3.687 3.682 1.00 0.76 H new ATOM 0 HA GLU A 4 -2.727 4.355 2.390 1.00 0.79 H new ATOM 0 HB2 GLU A 4 -4.654 5.802 4.236 1.00 0.95 H new ATOM 0 HB3 GLU A 4 -3.283 6.631 3.525 1.00 0.95 H new ATOM 0 HG2 GLU A 4 -5.291 5.071 1.848 1.00 2.02 H new ATOM 0 HG3 GLU A 4 -5.520 6.762 2.246 1.00 2.02 H new ATOM 50 N GLN A 5 -2.328 4.414 5.665 1.00 0.68 N ATOM 51 CA GLN A 5 -1.365 4.253 6.745 1.00 0.71 C ATOM 52 C GLN A 5 -0.356 3.120 6.478 1.00 0.62 C ATOM 53 O GLN A 5 0.821 3.257 6.812 1.00 0.65 O ATOM 54 CB GLN A 5 -2.109 4.141 8.092 1.00 0.86 C ATOM 55 CG GLN A 5 -1.552 3.080 9.044 1.00 1.87 C ATOM 56 CD GLN A 5 -2.279 3.078 10.382 1.00 2.57 C ATOM 57 OE1 GLN A 5 -3.183 2.281 10.616 1.00 4.10 O ATOM 58 NE2 GLN A 5 -1.875 3.952 11.290 1.00 2.52 N ATOM 0 H GLN A 5 -3.291 4.478 5.996 1.00 0.68 H new ATOM 0 HA GLN A 5 -0.740 5.145 6.799 1.00 0.71 H new ATOM 0 HB2 GLN A 5 -2.077 5.110 8.591 1.00 0.86 H new ATOM 0 HB3 GLN A 5 -3.158 3.918 7.895 1.00 0.86 H new ATOM 0 HG2 GLN A 5 -1.639 2.097 8.582 1.00 1.87 H new ATOM 0 HG3 GLN A 5 -0.490 3.262 9.208 1.00 1.87 H new ATOM 0 HE21 GLN A 5 -1.122 4.604 11.071 1.00 2.52 H new ATOM 0 HE22 GLN A 5 -2.317 3.974 12.209 1.00 2.52 H new ATOM 67 N ALA A 6 -0.774 1.991 5.901 1.00 0.57 N ATOM 68 CA ALA A 6 0.159 0.951 5.477 1.00 0.48 C ATOM 69 C ALA A 6 1.195 1.555 4.536 1.00 0.33 C ATOM 70 O ALA A 6 2.399 1.421 4.746 1.00 0.37 O ATOM 71 CB ALA A 6 -0.554 -0.218 4.774 1.00 0.54 C ATOM 0 H ALA A 6 -1.754 1.776 5.718 1.00 0.57 H new ATOM 0 HA ALA A 6 0.641 0.553 6.370 1.00 0.48 H new ATOM 0 HB1 ALA A 6 0.181 -0.966 4.477 1.00 0.54 H new ATOM 0 HB2 ALA A 6 -1.275 -0.668 5.457 1.00 0.54 H new ATOM 0 HB3 ALA A 6 -1.073 0.151 3.890 1.00 0.54 H new ATOM 77 N ALA A 7 0.715 2.204 3.481 1.00 0.31 N ATOM 78 CA ALA A 7 1.570 2.745 2.443 1.00 0.27 C ATOM 79 C ALA A 7 2.521 3.808 2.960 1.00 0.31 C ATOM 80 O ALA A 7 3.664 3.869 2.510 1.00 0.35 O ATOM 81 CB ALA A 7 0.745 3.206 1.251 1.00 0.31 C ATOM 0 H ALA A 7 -0.280 2.367 3.326 1.00 0.31 H new ATOM 0 HA ALA A 7 2.216 1.939 2.094 1.00 0.27 H new ATOM 0 HB1 ALA A 7 1.407 3.608 0.484 1.00 0.31 H new ATOM 0 HB2 ALA A 7 0.190 2.361 0.844 1.00 0.31 H new ATOM 0 HB3 ALA A 7 0.046 3.980 1.569 1.00 0.31 H new ATOM 87 N ILE A 8 2.089 4.580 3.950 1.00 0.39 N ATOM 88 CA ILE A 8 2.967 5.465 4.698 1.00 0.51 C ATOM 89 C ILE A 8 4.248 4.734 5.100 1.00 0.47 C ATOM 90 O ILE A 8 5.335 5.301 5.033 1.00 0.54 O ATOM 91 CB ILE A 8 2.206 6.043 5.909 1.00 0.68 C ATOM 92 CG1 ILE A 8 1.967 7.545 5.751 1.00 0.83 C ATOM 93 CG2 ILE A 8 2.873 5.814 7.267 1.00 0.88 C ATOM 94 CD1 ILE A 8 0.945 7.809 4.655 1.00 0.88 C ATOM 0 H ILE A 8 1.116 4.608 4.256 1.00 0.39 H new ATOM 0 HA ILE A 8 3.272 6.303 4.071 1.00 0.51 H new ATOM 0 HB ILE A 8 1.268 5.487 5.910 1.00 0.68 H new ATOM 0 HG12 ILE A 8 1.615 7.964 6.693 1.00 0.83 H new ATOM 0 HG13 ILE A 8 2.905 8.045 5.510 1.00 0.83 H new ATOM 0 HG21 ILE A 8 2.261 6.257 8.052 1.00 0.88 H new ATOM 0 HG22 ILE A 8 2.975 4.744 7.447 1.00 0.88 H new ATOM 0 HG23 ILE A 8 3.859 6.278 7.271 1.00 0.88 H new ATOM 0 HD11 ILE A 8 0.787 8.883 4.556 1.00 0.88 H new ATOM 0 HD12 ILE A 8 1.312 7.408 3.711 1.00 0.88 H new ATOM 0 HD13 ILE A 8 0.002 7.326 4.912 1.00 0.88 H new ATOM 106 N GLN A 9 4.144 3.483 5.545 1.00 0.46 N ATOM 107 CA GLN A 9 5.307 2.801 6.081 1.00 0.46 C ATOM 108 C GLN A 9 6.279 2.406 4.959 1.00 0.37 C ATOM 109 O GLN A 9 7.432 2.089 5.251 1.00 0.45 O ATOM 110 CB GLN A 9 4.873 1.626 6.977 1.00 0.55 C ATOM 111 CG GLN A 9 5.999 1.111 7.886 1.00 0.61 C ATOM 112 CD GLN A 9 6.560 2.234 8.752 1.00 1.60 C ATOM 113 OE1 GLN A 9 5.843 2.821 9.557 1.00 2.78 O ATOM 114 NE2 GLN A 9 7.821 2.595 8.562 1.00 2.77 N ATOM 0 H GLN A 9 3.283 2.936 5.544 1.00 0.46 H new ATOM 0 HA GLN A 9 5.865 3.482 6.723 1.00 0.46 H new ATOM 0 HB2 GLN A 9 4.031 1.940 7.594 1.00 0.55 H new ATOM 0 HB3 GLN A 9 4.520 0.809 6.348 1.00 0.55 H new ATOM 0 HG2 GLN A 9 5.620 0.311 8.522 1.00 0.61 H new ATOM 0 HG3 GLN A 9 6.796 0.684 7.277 1.00 0.61 H new ATOM 0 HE21 GLN A 9 8.399 2.093 7.888 1.00 2.77 H new ATOM 0 HE22 GLN A 9 8.213 3.375 9.090 1.00 2.77 H new ATOM 123 N CYS A 10 5.860 2.450 3.689 1.00 0.31 N ATOM 124 CA CYS A 10 6.699 2.127 2.531 1.00 0.33 C ATOM 125 C CYS A 10 6.982 0.622 2.539 1.00 0.39 C ATOM 126 O CYS A 10 8.119 0.183 2.386 1.00 0.50 O ATOM 127 CB CYS A 10 7.983 2.982 2.535 1.00 0.41 C ATOM 128 SG CYS A 10 8.771 3.440 0.972 1.00 0.67 S ATOM 0 H CYS A 10 4.909 2.717 3.433 1.00 0.31 H new ATOM 0 HA CYS A 10 6.181 2.369 1.603 1.00 0.33 H new ATOM 0 HB2 CYS A 10 7.755 3.906 3.066 1.00 0.41 H new ATOM 0 HB3 CYS A 10 8.726 2.448 3.128 1.00 0.41 H new ATOM 133 N VAL A 11 5.945 -0.185 2.779 1.00 0.41 N ATOM 134 CA VAL A 11 6.029 -1.638 2.900 1.00 0.51 C ATOM 135 C VAL A 11 4.826 -2.211 2.168 1.00 0.51 C ATOM 136 O VAL A 11 3.684 -1.976 2.565 1.00 0.48 O ATOM 137 CB VAL A 11 5.983 -2.098 4.367 1.00 0.57 C ATOM 138 CG1 VAL A 11 6.826 -3.348 4.583 1.00 0.67 C ATOM 139 CG2 VAL A 11 6.456 -1.048 5.368 1.00 1.16 C ATOM 0 H VAL A 11 4.996 0.169 2.898 1.00 0.41 H new ATOM 0 HA VAL A 11 6.975 -1.981 2.481 1.00 0.51 H new ATOM 0 HB VAL A 11 4.927 -2.295 4.551 1.00 0.57 H new ATOM 0 HG11 VAL A 11 6.772 -3.647 5.630 1.00 0.67 H new ATOM 0 HG12 VAL A 11 6.448 -4.155 3.955 1.00 0.67 H new ATOM 0 HG13 VAL A 11 7.862 -3.138 4.319 1.00 0.67 H new ATOM 0 HG21 VAL A 11 6.392 -1.453 6.378 1.00 1.16 H new ATOM 0 HG22 VAL A 11 7.489 -0.778 5.151 1.00 1.16 H new ATOM 0 HG23 VAL A 11 5.825 -0.162 5.291 1.00 1.16 H new ATOM 149 N GLU A 12 5.072 -2.943 1.092 1.00 0.59 N ATOM 150 CA GLU A 12 4.009 -3.452 0.237 1.00 0.53 C ATOM 151 C GLU A 12 3.114 -4.357 1.080 1.00 0.40 C ATOM 152 O GLU A 12 1.886 -4.254 1.093 1.00 0.48 O ATOM 153 CB GLU A 12 4.611 -4.130 -1.002 1.00 0.60 C ATOM 154 CG GLU A 12 3.744 -3.914 -2.245 1.00 1.09 C ATOM 155 CD GLU A 12 4.229 -4.786 -3.378 1.00 1.22 C ATOM 156 OE1 GLU A 12 3.913 -5.992 -3.354 1.00 2.41 O ATOM 157 OE2 GLU A 12 4.940 -4.290 -4.269 1.00 1.51 O ATOM 0 H GLU A 12 6.011 -3.201 0.787 1.00 0.59 H new ATOM 0 HA GLU A 12 3.382 -2.650 -0.152 1.00 0.53 H new ATOM 0 HB2 GLU A 12 5.611 -3.735 -1.183 1.00 0.60 H new ATOM 0 HB3 GLU A 12 4.719 -5.198 -0.815 1.00 0.60 H new ATOM 0 HG2 GLU A 12 2.704 -4.147 -2.017 1.00 1.09 H new ATOM 0 HG3 GLU A 12 3.778 -2.866 -2.543 1.00 1.09 H new ATOM 164 N SER A 13 3.776 -5.163 1.901 1.00 0.39 N ATOM 165 CA SER A 13 3.124 -6.101 2.787 1.00 0.47 C ATOM 166 C SER A 13 2.239 -5.443 3.837 1.00 0.55 C ATOM 167 O SER A 13 1.391 -6.115 4.432 1.00 1.03 O ATOM 168 CB SER A 13 4.171 -6.991 3.455 1.00 0.65 C ATOM 169 OG SER A 13 5.248 -7.218 2.566 1.00 1.33 O ATOM 0 H SER A 13 4.794 -5.179 1.966 1.00 0.39 H new ATOM 0 HA SER A 13 2.456 -6.701 2.169 1.00 0.47 H new ATOM 0 HB2 SER A 13 4.535 -6.518 4.367 1.00 0.65 H new ATOM 0 HB3 SER A 13 3.722 -7.941 3.746 1.00 0.65 H new ATOM 0 HG SER A 13 5.916 -7.788 3.001 1.00 1.33 H new ATOM 175 N ALA A 14 2.421 -4.147 4.092 1.00 0.33 N ATOM 176 CA ALA A 14 1.472 -3.442 4.919 1.00 0.37 C ATOM 177 C ALA A 14 0.140 -3.461 4.176 1.00 0.29 C ATOM 178 O ALA A 14 -0.807 -4.060 4.670 1.00 0.34 O ATOM 179 CB ALA A 14 1.974 -2.046 5.285 1.00 0.46 C ATOM 0 H ALA A 14 3.198 -3.586 3.744 1.00 0.33 H new ATOM 0 HA ALA A 14 1.339 -3.928 5.886 1.00 0.37 H new ATOM 0 HB1 ALA A 14 1.233 -1.545 5.908 1.00 0.46 H new ATOM 0 HB2 ALA A 14 2.913 -2.129 5.833 1.00 0.46 H new ATOM 0 HB3 ALA A 14 2.135 -1.467 4.376 1.00 0.46 H new ATOM 185 N CYS A 15 0.076 -2.883 2.971 1.00 0.26 N ATOM 186 CA CYS A 15 -1.161 -2.784 2.203 1.00 0.29 C ATOM 187 C CYS A 15 -1.735 -4.174 2.013 1.00 0.30 C ATOM 188 O CYS A 15 -2.921 -4.381 2.254 1.00 0.37 O ATOM 189 CB CYS A 15 -0.875 -2.270 0.778 1.00 0.36 C ATOM 190 SG CYS A 15 -0.032 -0.703 0.552 1.00 0.72 S ATOM 0 H CYS A 15 0.884 -2.471 2.504 1.00 0.26 H new ATOM 0 HA CYS A 15 -1.833 -2.115 2.741 1.00 0.29 H new ATOM 0 HB2 CYS A 15 -0.287 -3.033 0.268 1.00 0.36 H new ATOM 0 HB3 CYS A 15 -1.830 -2.204 0.258 1.00 0.36 H new ATOM 195 N GLU A 16 -0.891 -5.114 1.576 1.00 0.31 N ATOM 196 CA GLU A 16 -1.278 -6.487 1.298 1.00 0.40 C ATOM 197 C GLU A 16 -2.171 -7.010 2.419 1.00 0.42 C ATOM 198 O GLU A 16 -3.244 -7.560 2.167 1.00 0.55 O ATOM 199 CB GLU A 16 -0.015 -7.350 1.209 1.00 0.64 C ATOM 200 CG GLU A 16 -0.294 -8.759 0.687 1.00 1.21 C ATOM 201 CD GLU A 16 0.837 -9.692 1.049 1.00 1.85 C ATOM 202 OE1 GLU A 16 1.960 -9.511 0.539 1.00 3.15 O ATOM 203 OE2 GLU A 16 0.600 -10.604 1.863 1.00 2.52 O ATOM 0 H GLU A 16 0.098 -4.931 1.405 1.00 0.31 H new ATOM 0 HA GLU A 16 -1.826 -6.529 0.357 1.00 0.40 H new ATOM 0 HB2 GLU A 16 0.707 -6.862 0.555 1.00 0.64 H new ATOM 0 HB3 GLU A 16 0.443 -7.417 2.196 1.00 0.64 H new ATOM 0 HG2 GLU A 16 -1.228 -9.130 1.108 1.00 1.21 H new ATOM 0 HG3 GLU A 16 -0.420 -8.734 -0.395 1.00 1.21 H new ATOM 210 N SER A 17 -1.688 -6.832 3.648 1.00 0.44 N ATOM 211 CA SER A 17 -2.255 -7.435 4.830 1.00 0.54 C ATOM 212 C SER A 17 -3.112 -6.441 5.613 1.00 0.69 C ATOM 213 O SER A 17 -3.387 -6.704 6.784 1.00 1.56 O ATOM 214 CB SER A 17 -1.114 -7.949 5.713 1.00 0.76 C ATOM 215 OG SER A 17 -0.039 -8.476 4.950 1.00 2.13 O ATOM 0 H SER A 17 -0.873 -6.250 3.842 1.00 0.44 H new ATOM 0 HA SER A 17 -2.903 -8.258 4.527 1.00 0.54 H new ATOM 0 HB2 SER A 17 -0.748 -7.136 6.340 1.00 0.76 H new ATOM 0 HB3 SER A 17 -1.494 -8.721 6.382 1.00 0.76 H new ATOM 0 HG SER A 17 0.554 -7.747 4.673 1.00 2.13 H new ATOM 221 N LEU A 18 -3.495 -5.303 5.032 1.00 0.35 N ATOM 222 CA LEU A 18 -4.151 -4.214 5.752 1.00 0.32 C ATOM 223 C LEU A 18 -5.349 -3.704 4.965 1.00 0.41 C ATOM 224 O LEU A 18 -6.434 -3.524 5.514 1.00 0.67 O ATOM 225 CB LEU A 18 -3.134 -3.095 6.031 1.00 0.55 C ATOM 226 CG LEU A 18 -3.657 -1.964 6.915 1.00 0.50 C ATOM 227 CD1 LEU A 18 -4.394 -2.522 8.142 1.00 0.72 C ATOM 228 CD2 LEU A 18 -2.512 -1.088 7.440 1.00 1.27 C ATOM 0 H LEU A 18 -3.357 -5.111 4.040 1.00 0.35 H new ATOM 0 HA LEU A 18 -4.524 -4.581 6.708 1.00 0.32 H new ATOM 0 HB2 LEU A 18 -2.255 -3.531 6.505 1.00 0.55 H new ATOM 0 HB3 LEU A 18 -2.808 -2.674 5.080 1.00 0.55 H new ATOM 0 HG LEU A 18 -4.331 -1.375 6.293 1.00 0.50 H new ATOM 0 HD11 LEU A 18 -4.756 -1.697 8.755 1.00 0.72 H new ATOM 0 HD12 LEU A 18 -5.238 -3.129 7.815 1.00 0.72 H new ATOM 0 HD13 LEU A 18 -3.711 -3.137 8.728 1.00 0.72 H new ATOM 0 HD21 LEU A 18 -2.919 -0.293 8.065 1.00 1.27 H new ATOM 0 HD22 LEU A 18 -1.827 -1.698 8.029 1.00 1.27 H new ATOM 0 HD23 LEU A 18 -1.975 -0.649 6.599 1.00 1.27 H new ATOM 240 N CYS A 19 -5.154 -3.468 3.675 1.00 0.33 N ATOM 241 CA CYS A 19 -6.217 -3.151 2.742 1.00 0.30 C ATOM 242 C CYS A 19 -6.813 -4.481 2.290 1.00 0.39 C ATOM 243 O CYS A 19 -6.204 -5.531 2.506 1.00 0.64 O ATOM 244 CB CYS A 19 -5.651 -2.423 1.517 1.00 0.25 C ATOM 245 SG CYS A 19 -4.425 -1.120 1.757 1.00 0.41 S ATOM 0 H CYS A 19 -4.231 -3.493 3.242 1.00 0.33 H new ATOM 0 HA CYS A 19 -6.960 -2.508 3.213 1.00 0.30 H new ATOM 0 HB2 CYS A 19 -5.207 -3.175 0.864 1.00 0.25 H new ATOM 0 HB3 CYS A 19 -6.491 -1.987 0.977 1.00 0.25 H new ATOM 250 N THR A 20 -7.977 -4.470 1.641 1.00 0.38 N ATOM 251 CA THR A 20 -8.532 -5.709 1.107 1.00 0.45 C ATOM 252 C THR A 20 -7.783 -6.130 -0.162 1.00 0.38 C ATOM 253 O THR A 20 -6.777 -6.823 -0.047 1.00 0.57 O ATOM 254 CB THR A 20 -10.046 -5.621 0.919 1.00 0.67 C ATOM 255 OG1 THR A 20 -10.653 -5.066 2.068 1.00 1.30 O ATOM 256 CG2 THR A 20 -10.604 -7.013 0.636 1.00 1.24 C ATOM 0 H THR A 20 -8.541 -3.637 1.476 1.00 0.38 H new ATOM 0 HA THR A 20 -8.380 -6.501 1.840 1.00 0.45 H new ATOM 0 HB THR A 20 -10.266 -4.971 0.073 1.00 0.67 H new ATOM 0 HG1 THR A 20 -11.622 -5.014 1.933 1.00 1.30 H new ATOM 0 HG21 THR A 20 -11.684 -6.952 0.502 1.00 1.24 H new ATOM 0 HG22 THR A 20 -10.148 -7.411 -0.270 1.00 1.24 H new ATOM 0 HG23 THR A 20 -10.380 -7.672 1.474 1.00 1.24 H new ATOM 264 N GLU A 21 -8.257 -5.714 -1.343 1.00 0.49 N ATOM 265 CA GLU A 21 -7.761 -6.020 -2.678 1.00 0.58 C ATOM 266 C GLU A 21 -8.867 -5.649 -3.661 1.00 0.77 C ATOM 267 O GLU A 21 -9.981 -6.156 -3.544 1.00 1.27 O ATOM 268 CB GLU A 21 -7.378 -7.498 -2.864 1.00 0.74 C ATOM 269 CG GLU A 21 -6.973 -7.848 -4.304 1.00 1.27 C ATOM 270 CD GLU A 21 -5.831 -6.999 -4.815 1.00 2.69 C ATOM 271 OE1 GLU A 21 -6.048 -5.821 -5.159 1.00 4.11 O ATOM 272 OE2 GLU A 21 -4.687 -7.489 -4.785 1.00 3.35 O ATOM 0 H GLU A 21 -9.070 -5.100 -1.385 1.00 0.49 H new ATOM 0 HA GLU A 21 -6.847 -5.451 -2.847 1.00 0.58 H new ATOM 0 HB2 GLU A 21 -6.553 -7.739 -2.194 1.00 0.74 H new ATOM 0 HB3 GLU A 21 -8.221 -8.124 -2.569 1.00 0.74 H new ATOM 0 HG2 GLU A 21 -6.688 -8.899 -4.351 1.00 1.27 H new ATOM 0 HG3 GLU A 21 -7.835 -7.722 -4.960 1.00 1.27 H new ATOM 279 N GLY A 22 -8.562 -4.808 -4.643 1.00 0.80 N ATOM 280 CA GLY A 22 -9.467 -4.449 -5.722 1.00 1.03 C ATOM 281 C GLY A 22 -9.558 -2.944 -5.901 1.00 1.16 C ATOM 282 O GLY A 22 -9.751 -2.470 -7.020 1.00 2.42 O ATOM 0 H GLY A 22 -7.655 -4.347 -4.710 1.00 0.80 H new ATOM 0 HA2 GLY A 22 -9.125 -4.906 -6.651 1.00 1.03 H new ATOM 0 HA3 GLY A 22 -10.459 -4.851 -5.515 1.00 1.03 H new ATOM 286 N GLU A 23 -9.349 -2.194 -4.820 1.00 0.67 N ATOM 287 CA GLU A 23 -9.573 -0.756 -4.779 1.00 0.66 C ATOM 288 C GLU A 23 -8.864 -0.163 -3.569 1.00 0.58 C ATOM 289 O GLU A 23 -8.061 0.757 -3.721 1.00 0.64 O ATOM 290 CB GLU A 23 -11.083 -0.442 -4.741 1.00 1.00 C ATOM 291 CG GLU A 23 -11.552 0.268 -6.017 1.00 1.91 C ATOM 292 CD GLU A 23 -10.902 1.624 -6.146 1.00 2.63 C ATOM 293 OE1 GLU A 23 -11.227 2.490 -5.308 1.00 2.92 O ATOM 294 OE2 GLU A 23 -10.034 1.783 -7.031 1.00 4.08 O ATOM 0 H GLU A 23 -9.014 -2.578 -3.936 1.00 0.67 H new ATOM 0 HA GLU A 23 -9.163 -0.305 -5.683 1.00 0.66 H new ATOM 0 HB2 GLU A 23 -11.643 -1.368 -4.614 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -11.302 0.184 -3.876 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -11.309 -0.341 -6.888 1.00 1.91 H new ATOM 0 HG3 GLU A 23 -12.636 0.380 -5.999 1.00 1.91 H new ATOM 301 N ASP A 24 -9.120 -0.711 -2.381 1.00 0.57 N ATOM 302 CA ASP A 24 -8.470 -0.228 -1.173 1.00 0.57 C ATOM 303 C ASP A 24 -6.976 -0.401 -1.336 1.00 0.45 C ATOM 304 O ASP A 24 -6.217 0.561 -1.251 1.00 0.47 O ATOM 305 CB ASP A 24 -8.971 -1.001 0.053 1.00 0.80 C ATOM 306 CG ASP A 24 -8.748 -0.254 1.347 1.00 0.98 C ATOM 307 OD1 ASP A 24 -9.117 0.941 1.412 1.00 2.23 O ATOM 308 OD2 ASP A 24 -8.359 -0.911 2.328 1.00 1.55 O ATOM 0 H ASP A 24 -9.769 -1.484 -2.234 1.00 0.57 H new ATOM 0 HA ASP A 24 -8.707 0.825 -1.019 1.00 0.57 H new ATOM 0 HB2 ASP A 24 -10.035 -1.208 -0.063 1.00 0.80 H new ATOM 0 HB3 ASP A 24 -8.463 -1.964 0.102 1.00 0.80 H new ATOM 313 N ARG A 25 -6.567 -1.641 -1.635 1.00 0.43 N ATOM 314 CA ARG A 25 -5.173 -1.900 -1.929 1.00 0.37 C ATOM 315 C ARG A 25 -4.705 -0.910 -2.974 1.00 0.34 C ATOM 316 O ARG A 25 -3.700 -0.265 -2.743 1.00 0.32 O ATOM 317 CB ARG A 25 -4.905 -3.301 -2.478 1.00 0.43 C ATOM 318 CG ARG A 25 -4.719 -4.321 -1.361 1.00 0.42 C ATOM 319 CD ARG A 25 -4.202 -5.619 -1.967 1.00 0.49 C ATOM 320 NE ARG A 25 -4.313 -6.738 -1.030 1.00 0.42 N ATOM 321 CZ ARG A 25 -3.739 -7.924 -1.272 1.00 0.69 C ATOM 322 NH1 ARG A 25 -3.386 -8.217 -2.523 1.00 0.93 N ATOM 323 NH2 ARG A 25 -3.487 -8.775 -0.280 1.00 1.18 N ATOM 0 H ARG A 25 -7.176 -2.458 -1.677 1.00 0.43 H new ATOM 0 HA ARG A 25 -4.639 -1.806 -0.983 1.00 0.37 H new ATOM 0 HB2 ARG A 25 -5.735 -3.607 -3.115 1.00 0.43 H new ATOM 0 HB3 ARG A 25 -4.013 -3.281 -3.104 1.00 0.43 H new ATOM 0 HG2 ARG A 25 -4.016 -3.944 -0.618 1.00 0.42 H new ATOM 0 HG3 ARG A 25 -5.664 -4.494 -0.846 1.00 0.42 H new ATOM 0 HD2 ARG A 25 -4.764 -5.846 -2.873 1.00 0.49 H new ATOM 0 HD3 ARG A 25 -3.160 -5.493 -2.261 1.00 0.49 H new ATOM 0 HE ARG A 25 -4.843 -6.611 -0.168 1.00 0.42 H new ATOM 0 HH11 ARG A 25 -3.554 -7.545 -3.271 1.00 0.93 H new ATOM 0 HH12 ARG A 25 -2.947 -9.114 -2.732 1.00 0.93 H new ATOM 0 HH21 ARG A 25 -3.731 -8.527 0.679 1.00 1.18 H new ATOM 0 HH22 ARG A 25 -3.050 -9.675 -0.479 1.00 1.18 H new ATOM 337 N THR A 26 -5.399 -0.813 -4.107 1.00 0.43 N ATOM 338 CA THR A 26 -4.927 -0.065 -5.255 1.00 0.41 C ATOM 339 C THR A 26 -4.252 1.251 -4.873 1.00 0.30 C ATOM 340 O THR A 26 -3.088 1.438 -5.206 1.00 0.26 O ATOM 341 CB THR A 26 -6.071 0.148 -6.245 1.00 0.59 C ATOM 342 OG1 THR A 26 -6.763 -1.074 -6.428 1.00 0.76 O ATOM 343 CG2 THR A 26 -5.483 0.641 -7.566 1.00 0.74 C ATOM 0 H THR A 26 -6.307 -1.255 -4.248 1.00 0.43 H new ATOM 0 HA THR A 26 -4.152 -0.659 -5.738 1.00 0.41 H new ATOM 0 HB THR A 26 -6.775 0.890 -5.867 1.00 0.59 H new ATOM 0 HG1 THR A 26 -7.499 -0.941 -7.061 1.00 0.76 H new ATOM 0 HG21 THR A 26 -6.286 0.799 -8.286 1.00 0.74 H new ATOM 0 HG22 THR A 26 -4.954 1.580 -7.401 1.00 0.74 H new ATOM 0 HG23 THR A 26 -4.788 -0.103 -7.955 1.00 0.74 H new ATOM 351 N GLY A 27 -4.937 2.142 -4.156 1.00 0.39 N ATOM 352 CA GLY A 27 -4.333 3.416 -3.785 1.00 0.45 C ATOM 353 C GLY A 27 -3.004 3.209 -3.052 1.00 0.45 C ATOM 354 O GLY A 27 -1.978 3.790 -3.406 1.00 0.63 O ATOM 0 H GLY A 27 -5.893 2.007 -3.827 1.00 0.39 H new ATOM 0 HA2 GLY A 27 -4.168 4.017 -4.679 1.00 0.45 H new ATOM 0 HA3 GLY A 27 -5.019 3.974 -3.148 1.00 0.45 H new ATOM 358 N CYS A 28 -3.028 2.359 -2.032 1.00 0.41 N ATOM 359 CA CYS A 28 -1.907 2.070 -1.145 1.00 0.42 C ATOM 360 C CYS A 28 -0.737 1.455 -1.913 1.00 0.40 C ATOM 361 O CYS A 28 0.411 1.888 -1.821 1.00 0.53 O ATOM 362 CB CYS A 28 -2.447 1.119 -0.075 1.00 0.36 C ATOM 363 SG CYS A 28 -1.381 0.666 1.298 1.00 0.48 S ATOM 0 H CYS A 28 -3.865 1.829 -1.790 1.00 0.41 H new ATOM 0 HA CYS A 28 -1.514 2.980 -0.692 1.00 0.42 H new ATOM 0 HB2 CYS A 28 -3.348 1.569 0.341 1.00 0.36 H new ATOM 0 HB3 CYS A 28 -2.751 0.199 -0.574 1.00 0.36 H new ATOM 368 N TYR A 29 -1.046 0.435 -2.700 1.00 0.30 N ATOM 369 CA TYR A 29 -0.111 -0.336 -3.490 1.00 0.34 C ATOM 370 C TYR A 29 0.536 0.625 -4.480 1.00 0.34 C ATOM 371 O TYR A 29 1.752 0.786 -4.462 1.00 0.39 O ATOM 372 CB TYR A 29 -0.867 -1.487 -4.186 1.00 0.37 C ATOM 373 CG TYR A 29 -0.198 -2.842 -4.093 1.00 0.50 C ATOM 374 CD1 TYR A 29 0.897 -3.162 -4.912 1.00 0.63 C ATOM 375 CD2 TYR A 29 -0.712 -3.808 -3.203 1.00 0.76 C ATOM 376 CE1 TYR A 29 1.439 -4.458 -4.879 1.00 0.82 C ATOM 377 CE2 TYR A 29 -0.174 -5.104 -3.177 1.00 0.85 C ATOM 378 CZ TYR A 29 0.899 -5.430 -4.018 1.00 0.81 C ATOM 379 OH TYR A 29 1.446 -6.676 -3.972 1.00 1.05 O ATOM 0 H TYR A 29 -2.007 0.110 -2.807 1.00 0.30 H new ATOM 0 HA TYR A 29 0.669 -0.794 -2.882 1.00 0.34 H new ATOM 0 HB2 TYR A 29 -1.864 -1.561 -3.752 1.00 0.37 H new ATOM 0 HB3 TYR A 29 -0.995 -1.233 -5.238 1.00 0.37 H new ATOM 0 HD1 TYR A 29 1.321 -2.414 -5.565 1.00 0.63 H new ATOM 0 HD2 TYR A 29 -1.523 -3.549 -2.539 1.00 0.76 H new ATOM 0 HE1 TYR A 29 2.273 -4.709 -5.517 1.00 0.82 H new ATOM 0 HE2 TYR A 29 -0.586 -5.848 -2.511 1.00 0.85 H new ATOM 0 HH TYR A 29 2.394 -6.609 -3.732 1.00 1.05 H new ATOM 389 N MET A 30 -0.273 1.299 -5.305 1.00 0.33 N ATOM 390 CA MET A 30 0.197 2.307 -6.241 1.00 0.33 C ATOM 391 C MET A 30 1.115 3.290 -5.529 1.00 0.33 C ATOM 392 O MET A 30 2.188 3.596 -6.035 1.00 0.42 O ATOM 393 CB MET A 30 -0.961 3.069 -6.896 1.00 0.35 C ATOM 394 CG MET A 30 -1.758 2.227 -7.900 1.00 0.43 C ATOM 395 SD MET A 30 -3.125 3.082 -8.725 1.00 2.13 S ATOM 396 CE MET A 30 -2.244 4.374 -9.621 1.00 3.15 C ATOM 0 H MET A 30 -1.282 1.153 -5.336 1.00 0.33 H new ATOM 0 HA MET A 30 0.744 1.790 -7.029 1.00 0.33 H new ATOM 0 HB2 MET A 30 -1.635 3.427 -6.118 1.00 0.35 H new ATOM 0 HB3 MET A 30 -0.565 3.948 -7.405 1.00 0.35 H new ATOM 0 HG2 MET A 30 -1.072 1.856 -8.662 1.00 0.43 H new ATOM 0 HG3 MET A 30 -2.158 1.356 -7.380 1.00 0.43 H new ATOM 0 HE1 MET A 30 -2.918 4.844 -10.337 1.00 3.15 H new ATOM 0 HE2 MET A 30 -1.882 5.123 -8.917 1.00 3.15 H new ATOM 0 HE3 MET A 30 -1.398 3.937 -10.152 1.00 3.15 H new ATOM 406 N TYR A 31 0.715 3.790 -4.362 1.00 0.33 N ATOM 407 CA TYR A 31 1.530 4.751 -3.647 1.00 0.34 C ATOM 408 C TYR A 31 2.940 4.218 -3.427 1.00 0.28 C ATOM 409 O TYR A 31 3.903 4.812 -3.911 1.00 0.32 O ATOM 410 CB TYR A 31 0.907 5.127 -2.310 1.00 0.40 C ATOM 411 CG TYR A 31 1.758 6.141 -1.592 1.00 0.44 C ATOM 412 CD1 TYR A 31 2.799 5.748 -0.724 1.00 0.44 C ATOM 413 CD2 TYR A 31 1.455 7.505 -1.738 1.00 0.65 C ATOM 414 CE1 TYR A 31 3.525 6.712 -0.007 1.00 0.59 C ATOM 415 CE2 TYR A 31 2.143 8.460 -0.975 1.00 0.82 C ATOM 416 CZ TYR A 31 3.170 8.065 -0.107 1.00 0.77 C ATOM 417 OH TYR A 31 3.798 9.000 0.655 1.00 1.06 O ATOM 0 H TYR A 31 -0.161 3.545 -3.900 1.00 0.33 H new ATOM 0 HA TYR A 31 1.584 5.647 -4.266 1.00 0.34 H new ATOM 0 HB2 TYR A 31 -0.092 5.532 -2.470 1.00 0.40 H new ATOM 0 HB3 TYR A 31 0.795 4.236 -1.692 1.00 0.40 H new ATOM 0 HD1 TYR A 31 3.038 4.701 -0.611 1.00 0.44 H new ATOM 0 HD2 TYR A 31 0.693 7.818 -2.437 1.00 0.65 H new ATOM 0 HE1 TYR A 31 4.353 6.413 0.619 1.00 0.59 H new ATOM 0 HE2 TYR A 31 1.880 9.504 -1.057 1.00 0.82 H new ATOM 0 HH TYR A 31 3.428 9.886 0.457 1.00 1.06 H new ATOM 427 N ILE A 32 3.070 3.120 -2.680 1.00 0.27 N ATOM 428 CA ILE A 32 4.372 2.534 -2.373 1.00 0.25 C ATOM 429 C ILE A 32 5.119 2.343 -3.680 1.00 0.25 C ATOM 430 O ILE A 32 6.280 2.694 -3.824 1.00 0.31 O ATOM 431 CB ILE A 32 4.192 1.179 -1.672 1.00 0.24 C ATOM 432 CG1 ILE A 32 3.500 1.397 -0.321 1.00 0.46 C ATOM 433 CG2 ILE A 32 5.526 0.428 -1.483 1.00 0.40 C ATOM 434 CD1 ILE A 32 3.220 0.044 0.312 1.00 0.42 C ATOM 0 H ILE A 32 2.281 2.617 -2.274 1.00 0.27 H new ATOM 0 HA ILE A 32 4.931 3.191 -1.707 1.00 0.25 H new ATOM 0 HB ILE A 32 3.572 0.551 -2.312 1.00 0.24 H new ATOM 0 HG12 ILE A 32 4.132 1.996 0.334 1.00 0.46 H new ATOM 0 HG13 ILE A 32 2.570 1.949 -0.458 1.00 0.46 H new ATOM 0 HG21 ILE A 32 5.341 -0.523 -0.983 1.00 0.40 H new ATOM 0 HG22 ILE A 32 5.981 0.243 -2.456 1.00 0.40 H new ATOM 0 HG23 ILE A 32 6.201 1.032 -0.876 1.00 0.40 H new ATOM 0 HD11 ILE A 32 2.728 0.187 1.274 1.00 0.42 H new ATOM 0 HD12 ILE A 32 2.572 -0.538 -0.344 1.00 0.42 H new ATOM 0 HD13 ILE A 32 4.159 -0.489 0.461 1.00 0.42 H new ATOM 446 N TYR A 33 4.420 1.794 -4.650 1.00 0.24 N ATOM 447 CA TYR A 33 4.967 1.357 -5.909 1.00 0.30 C ATOM 448 C TYR A 33 5.431 2.579 -6.725 1.00 0.33 C ATOM 449 O TYR A 33 6.245 2.457 -7.633 1.00 0.48 O ATOM 450 CB TYR A 33 3.817 0.590 -6.539 1.00 0.35 C ATOM 451 CG TYR A 33 4.087 -0.156 -7.826 1.00 0.51 C ATOM 452 CD1 TYR A 33 4.011 0.469 -9.082 1.00 0.81 C ATOM 453 CD2 TYR A 33 4.143 -1.562 -7.744 1.00 0.64 C ATOM 454 CE1 TYR A 33 3.830 -0.318 -10.237 1.00 0.82 C ATOM 455 CE2 TYR A 33 3.909 -2.338 -8.884 1.00 0.86 C ATOM 456 CZ TYR A 33 3.712 -1.711 -10.119 1.00 0.81 C ATOM 457 OH TYR A 33 3.358 -2.490 -11.177 1.00 1.27 O ATOM 0 H TYR A 33 3.415 1.635 -4.576 1.00 0.24 H new ATOM 0 HA TYR A 33 5.855 0.729 -5.834 1.00 0.30 H new ATOM 0 HB2 TYR A 33 3.453 -0.129 -5.805 1.00 0.35 H new ATOM 0 HB3 TYR A 33 3.006 1.295 -6.724 1.00 0.35 H new ATOM 0 HD1 TYR A 33 4.091 1.543 -9.162 1.00 0.81 H new ATOM 0 HD2 TYR A 33 4.366 -2.040 -6.802 1.00 0.64 H new ATOM 0 HE1 TYR A 33 3.782 0.150 -11.209 1.00 0.82 H new ATOM 0 HE2 TYR A 33 3.881 -3.415 -8.811 1.00 0.86 H new ATOM 0 HH TYR A 33 3.331 -3.429 -10.897 1.00 1.27 H new ATOM 467 N SER A 34 4.928 3.767 -6.389 1.00 0.34 N ATOM 468 CA SER A 34 5.322 5.030 -6.985 1.00 0.54 C ATOM 469 C SER A 34 6.332 5.803 -6.130 1.00 0.42 C ATOM 470 O SER A 34 6.678 6.934 -6.469 1.00 0.70 O ATOM 471 CB SER A 34 4.076 5.889 -7.153 1.00 0.87 C ATOM 472 OG SER A 34 3.114 5.228 -7.958 1.00 1.48 O ATOM 0 H SER A 34 4.212 3.873 -5.670 1.00 0.34 H new ATOM 0 HA SER A 34 5.801 4.810 -7.939 1.00 0.54 H new ATOM 0 HB2 SER A 34 3.648 6.112 -6.176 1.00 0.87 H new ATOM 0 HB3 SER A 34 4.345 6.842 -7.608 1.00 0.87 H new ATOM 0 HG SER A 34 2.497 4.726 -7.385 1.00 1.48 H new ATOM 478 N ASN A 35 6.701 5.288 -4.955 1.00 0.33 N ATOM 479 CA ASN A 35 7.471 6.052 -3.973 1.00 0.42 C ATOM 480 C ASN A 35 8.597 5.278 -3.297 1.00 0.44 C ATOM 481 O ASN A 35 9.472 5.898 -2.694 1.00 0.66 O ATOM 482 CB ASN A 35 6.525 6.575 -2.884 1.00 0.47 C ATOM 483 CG ASN A 35 5.732 7.784 -3.352 1.00 0.60 C ATOM 484 OD1 ASN A 35 6.174 8.923 -3.226 1.00 0.97 O ATOM 485 ND2 ASN A 35 4.549 7.569 -3.907 1.00 0.45 N ATOM 0 H ASN A 35 6.476 4.338 -4.660 1.00 0.33 H new ATOM 0 HA ASN A 35 7.943 6.857 -4.536 1.00 0.42 H new ATOM 0 HB2 ASN A 35 5.837 5.782 -2.590 1.00 0.47 H new ATOM 0 HB3 ASN A 35 7.103 6.841 -1.999 1.00 0.47 H new ATOM 0 HD21 ASN A 35 3.990 8.356 -4.237 1.00 0.45 H new ATOM 0 HD22 ASN A 35 4.197 6.617 -4.004 1.00 0.45 H new ATOM 492 N CYS A 36 8.576 3.951 -3.325 1.00 0.37 N ATOM 493 CA CYS A 36 9.461 3.097 -2.535 1.00 0.38 C ATOM 494 C CYS A 36 10.410 2.382 -3.487 1.00 0.41 C ATOM 495 O CYS A 36 9.990 2.011 -4.581 1.00 0.46 O ATOM 496 CB CYS A 36 8.638 2.075 -1.738 1.00 0.36 C ATOM 497 SG CYS A 36 9.236 1.703 -0.078 1.00 0.81 S ATOM 0 H CYS A 36 7.928 3.424 -3.911 1.00 0.37 H new ATOM 0 HA CYS A 36 10.029 3.701 -1.827 1.00 0.38 H new ATOM 0 HB2 CYS A 36 7.615 2.443 -1.660 1.00 0.36 H new ATOM 0 HB3 CYS A 36 8.600 1.146 -2.306 1.00 0.36 H new ATOM 502 N PRO A 37 11.691 2.208 -3.156 1.00 0.49 N ATOM 503 CA PRO A 37 12.647 1.610 -4.070 1.00 0.62 C ATOM 504 C PRO A 37 12.416 0.097 -4.118 1.00 0.80 C ATOM 505 O PRO A 37 12.118 -0.488 -3.075 1.00 1.10 O ATOM 506 CB PRO A 37 14.007 1.956 -3.471 1.00 0.87 C ATOM 507 CG PRO A 37 13.725 1.972 -1.972 1.00 0.80 C ATOM 508 CD PRO A 37 12.314 2.551 -1.892 1.00 0.59 C ATOM 0 HA PRO A 37 12.562 1.971 -5.095 1.00 0.62 H new ATOM 0 HB2 PRO A 37 14.763 1.216 -3.732 1.00 0.87 H new ATOM 0 HB3 PRO A 37 14.370 2.921 -3.824 1.00 0.87 H new ATOM 0 HG2 PRO A 37 13.775 0.972 -1.541 1.00 0.80 H new ATOM 0 HG3 PRO A 37 14.445 2.588 -1.433 1.00 0.80 H new ATOM 0 HD2 PRO A 37 11.762 2.128 -1.053 1.00 0.59 H new ATOM 0 HD3 PRO A 37 12.339 3.631 -1.745 1.00 0.59 H new ATOM 516 N PRO A 38 12.594 -0.587 -5.256 1.00 0.87 N ATOM 517 CA PRO A 38 13.049 -0.070 -6.539 1.00 0.95 C ATOM 518 C PRO A 38 11.877 0.386 -7.417 1.00 0.90 C ATOM 519 O PRO A 38 12.046 0.537 -8.626 1.00 1.28 O ATOM 520 CB PRO A 38 13.740 -1.279 -7.182 1.00 1.22 C ATOM 521 CG PRO A 38 12.874 -2.447 -6.720 1.00 1.25 C ATOM 522 CD PRO A 38 12.491 -2.036 -5.301 1.00 1.15 C ATOM 0 HA PRO A 38 13.694 0.801 -6.425 1.00 0.95 H new ATOM 0 HB2 PRO A 38 13.766 -1.200 -8.269 1.00 1.22 H new ATOM 0 HB3 PRO A 38 14.772 -1.382 -6.845 1.00 1.22 H new ATOM 0 HG2 PRO A 38 11.998 -2.578 -7.355 1.00 1.25 H new ATOM 0 HG3 PRO A 38 13.422 -3.389 -6.735 1.00 1.25 H new ATOM 0 HD2 PRO A 38 11.479 -2.362 -5.061 1.00 1.15 H new ATOM 0 HD3 PRO A 38 13.156 -2.496 -4.570 1.00 1.15 H new ATOM 530 N TYR A 39 10.685 0.559 -6.850 1.00 0.79 N ATOM 531 CA TYR A 39 9.477 0.781 -7.621 1.00 1.18 C ATOM 532 C TYR A 39 9.433 2.234 -8.104 1.00 1.47 C ATOM 533 O TYR A 39 9.365 2.452 -9.312 1.00 2.01 O ATOM 534 CB TYR A 39 8.249 0.395 -6.794 1.00 1.30 C ATOM 535 CG TYR A 39 8.277 -0.972 -6.138 1.00 1.34 C ATOM 536 CD1 TYR A 39 8.841 -1.140 -4.858 1.00 1.41 C ATOM 537 CD2 TYR A 39 7.563 -2.032 -6.724 1.00 1.92 C ATOM 538 CE1 TYR A 39 8.685 -2.352 -4.168 1.00 1.62 C ATOM 539 CE2 TYR A 39 7.350 -3.217 -6.004 1.00 2.11 C ATOM 540 CZ TYR A 39 7.886 -3.365 -4.716 1.00 1.77 C ATOM 541 OH TYR A 39 7.574 -4.455 -3.965 1.00 2.11 O ATOM 0 H TYR A 39 10.536 0.548 -5.841 1.00 0.79 H new ATOM 0 HA TYR A 39 9.475 0.145 -8.507 1.00 1.18 H new ATOM 0 HB2 TYR A 39 8.113 1.145 -6.014 1.00 1.30 H new ATOM 0 HB3 TYR A 39 7.373 0.445 -7.440 1.00 1.30 H new ATOM 0 HD1 TYR A 39 9.396 -0.332 -4.405 1.00 1.41 H new ATOM 0 HD2 TYR A 39 7.179 -1.934 -7.728 1.00 1.92 H new ATOM 0 HE1 TYR A 39 9.178 -2.504 -3.219 1.00 1.62 H new ATOM 0 HE2 TYR A 39 6.772 -4.017 -6.442 1.00 2.11 H new ATOM 0 HH TYR A 39 6.621 -4.659 -4.064 1.00 2.11 H new ATOM 551 N VAL A 40 9.548 3.179 -7.159 1.00 1.23 N ATOM 552 CA VAL A 40 9.637 4.633 -7.322 1.00 1.49 C ATOM 553 C VAL A 40 9.164 5.119 -8.695 1.00 2.85 C ATOM 554 O VAL A 40 7.964 5.308 -8.860 1.00 4.20 O ATOM 555 CB VAL A 40 11.037 5.169 -6.939 1.00 1.32 C ATOM 556 CG1 VAL A 40 11.160 5.442 -5.439 1.00 1.60 C ATOM 557 CG2 VAL A 40 12.160 4.218 -7.340 1.00 2.85 C ATOM 558 OXT VAL A 40 9.953 5.674 -9.451 1.00 3.25 O ATOM 0 H VAL A 40 9.584 2.919 -6.173 1.00 1.23 H new ATOM 0 HA VAL A 40 8.931 5.066 -6.613 1.00 1.49 H new ATOM 0 HB VAL A 40 11.141 6.102 -7.493 1.00 1.32 H new ATOM 0 HG11 VAL A 40 12.160 5.817 -5.218 1.00 1.60 H new ATOM 0 HG12 VAL A 40 10.420 6.186 -5.143 1.00 1.60 H new ATOM 0 HG13 VAL A 40 10.988 4.519 -4.886 1.00 1.60 H new ATOM 0 HG21 VAL A 40 13.120 4.644 -7.047 1.00 2.85 H new ATOM 0 HG22 VAL A 40 12.021 3.259 -6.840 1.00 2.85 H new ATOM 0 HG23 VAL A 40 12.143 4.070 -8.420 1.00 2.85 H new TER 568 VAL A 40