USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 474 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.362 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0492 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.43) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.1 F(o=-0.84,f=-0.1) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0161 F(o=-0.58,f=-0.016) USER MOD Single : A 28 SER OG : rot -78:sc= 1.24 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= 0.531 F(o=-1,f=0.53) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 43:sc= 0.716 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.515 14.379 -13.381 1.00 0.00 N ATOM 2 CA GLY A 1 7.118 15.679 -13.152 1.00 0.00 C ATOM 3 C GLY A 1 6.419 16.784 -13.918 1.00 0.00 C ATOM 4 O GLY A 1 6.754 17.058 -15.071 1.00 0.00 O ATOM 0 H1 GLY A 1 7.028 13.657 -12.836 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.520 14.399 -13.078 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.564 14.147 -14.394 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.091 15.906 -12.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.168 15.646 -13.444 1.00 0.00 H new ATOM 8 N SER A 2 5.443 17.420 -13.278 1.00 0.00 N ATOM 9 CA SER A 2 4.691 18.499 -13.909 1.00 0.00 C ATOM 10 C SER A 2 4.153 19.470 -12.863 1.00 0.00 C ATOM 11 O SER A 2 4.354 19.282 -11.663 1.00 0.00 O ATOM 12 CB SER A 2 3.536 17.929 -14.734 1.00 0.00 C ATOM 13 OG SER A 2 3.975 17.531 -16.021 1.00 0.00 O ATOM 0 H SER A 2 5.154 17.207 -12.323 1.00 0.00 H new ATOM 0 HA SER A 2 5.367 19.042 -14.570 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.101 17.075 -14.215 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.750 18.678 -14.830 1.00 0.00 H new ATOM 0 HG SER A 2 4.935 17.336 -15.993 1.00 0.00 H new ATOM 19 N SER A 3 3.468 20.510 -13.327 1.00 0.00 N ATOM 20 CA SER A 3 2.903 21.514 -12.433 1.00 0.00 C ATOM 21 C SER A 3 1.905 20.883 -11.467 1.00 0.00 C ATOM 22 O SER A 3 1.424 19.773 -11.692 1.00 0.00 O ATOM 23 CB SER A 3 2.220 22.620 -13.240 1.00 0.00 C ATOM 24 OG SER A 3 1.753 23.655 -12.392 1.00 0.00 O ATOM 0 H SER A 3 3.291 20.679 -14.317 1.00 0.00 H new ATOM 0 HA SER A 3 3.718 21.947 -11.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.921 23.030 -13.967 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.385 22.202 -13.802 1.00 0.00 H new ATOM 0 HG SER A 3 1.322 24.350 -12.931 1.00 0.00 H new ATOM 30 N GLY A 4 1.598 21.599 -10.390 1.00 0.00 N ATOM 31 CA GLY A 4 0.659 21.094 -9.406 1.00 0.00 C ATOM 32 C GLY A 4 1.288 20.078 -8.473 1.00 0.00 C ATOM 33 O GLY A 4 0.844 18.933 -8.401 1.00 0.00 O ATOM 0 H GLY A 4 1.983 22.520 -10.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.267 21.926 -8.821 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.188 20.637 -9.918 1.00 0.00 H new ATOM 37 N SER A 5 2.326 20.498 -7.757 1.00 0.00 N ATOM 38 CA SER A 5 3.021 19.616 -6.827 1.00 0.00 C ATOM 39 C SER A 5 2.442 19.742 -5.422 1.00 0.00 C ATOM 40 O SER A 5 2.889 20.569 -4.626 1.00 0.00 O ATOM 41 CB SER A 5 4.516 19.938 -6.806 1.00 0.00 C ATOM 42 OG SER A 5 5.174 19.238 -5.764 1.00 0.00 O ATOM 0 H SER A 5 2.704 21.444 -7.803 1.00 0.00 H new ATOM 0 HA SER A 5 2.883 18.590 -7.167 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.962 19.673 -7.765 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.658 21.011 -6.674 1.00 0.00 H new ATOM 0 HG SER A 5 6.129 19.460 -5.773 1.00 0.00 H new ATOM 48 N SER A 6 1.443 18.917 -5.123 1.00 0.00 N ATOM 49 CA SER A 6 0.799 18.939 -3.815 1.00 0.00 C ATOM 50 C SER A 6 1.341 17.825 -2.924 1.00 0.00 C ATOM 51 O SER A 6 1.988 16.893 -3.400 1.00 0.00 O ATOM 52 CB SER A 6 -0.716 18.793 -3.967 1.00 0.00 C ATOM 53 OG SER A 6 -1.275 19.924 -4.612 1.00 0.00 O ATOM 0 H SER A 6 1.062 18.225 -5.769 1.00 0.00 H new ATOM 0 HA SER A 6 1.020 19.897 -3.345 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.942 17.894 -4.541 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.173 18.668 -2.985 1.00 0.00 H new ATOM 0 HG SER A 6 -2.244 19.805 -4.699 1.00 0.00 H new ATOM 59 N GLY A 7 1.073 17.931 -1.626 1.00 0.00 N ATOM 60 CA GLY A 7 1.541 16.927 -0.688 1.00 0.00 C ATOM 61 C GLY A 7 0.493 15.872 -0.397 1.00 0.00 C ATOM 62 O GLY A 7 -0.554 16.169 0.179 1.00 0.00 O ATOM 0 H GLY A 7 0.541 18.694 -1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.433 16.447 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.832 17.412 0.244 1.00 0.00 H new ATOM 66 N ALA A 8 0.772 14.636 -0.797 1.00 0.00 N ATOM 67 CA ALA A 8 -0.155 13.533 -0.575 1.00 0.00 C ATOM 68 C ALA A 8 0.578 12.196 -0.554 1.00 0.00 C ATOM 69 O ALA A 8 1.067 11.731 -1.583 1.00 0.00 O ATOM 70 CB ALA A 8 -1.235 13.528 -1.646 1.00 0.00 C ATOM 0 H ALA A 8 1.633 14.373 -1.277 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.625 13.676 0.398 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.920 12.699 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.786 14.468 -1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.774 13.413 -2.627 1.00 0.00 H new ATOM 76 N GLN A 9 0.650 11.584 0.624 1.00 0.00 N ATOM 77 CA GLN A 9 1.324 10.301 0.777 1.00 0.00 C ATOM 78 C GLN A 9 0.978 9.362 -0.374 1.00 0.00 C ATOM 79 O GLN A 9 -0.193 9.169 -0.699 1.00 0.00 O ATOM 80 CB GLN A 9 0.940 9.655 2.110 1.00 0.00 C ATOM 81 CG GLN A 9 1.636 10.276 3.310 1.00 0.00 C ATOM 82 CD GLN A 9 3.142 10.336 3.145 1.00 0.00 C ATOM 83 OE1 GLN A 9 3.712 11.405 2.924 1.00 0.00 O ATOM 84 NE2 GLN A 9 3.795 9.185 3.252 1.00 0.00 N ATOM 0 H GLN A 9 0.250 11.956 1.485 1.00 0.00 H new ATOM 0 HA GLN A 9 2.399 10.481 0.764 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.139 9.734 2.245 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.179 8.592 2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.251 11.284 3.467 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.395 9.700 4.203 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.282 8.323 3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.810 9.163 3.150 1.00 0.00 H new ATOM 93 N GLU A 10 2.005 8.783 -0.988 1.00 0.00 N ATOM 94 CA GLU A 10 1.809 7.866 -2.105 1.00 0.00 C ATOM 95 C GLU A 10 2.237 6.450 -1.728 1.00 0.00 C ATOM 96 O GLU A 10 3.181 6.259 -0.961 1.00 0.00 O ATOM 97 CB GLU A 10 2.596 8.340 -3.328 1.00 0.00 C ATOM 98 CG GLU A 10 1.977 9.543 -4.021 1.00 0.00 C ATOM 99 CD GLU A 10 0.823 9.163 -4.928 1.00 0.00 C ATOM 100 OE1 GLU A 10 -0.025 8.352 -4.502 1.00 0.00 O ATOM 101 OE2 GLU A 10 0.768 9.679 -6.064 1.00 0.00 O ATOM 0 H GLU A 10 2.981 8.933 -0.731 1.00 0.00 H new ATOM 0 HA GLU A 10 0.747 7.853 -2.349 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.612 8.591 -3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.672 7.519 -4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.626 10.250 -3.269 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.742 10.054 -4.606 1.00 0.00 H new ATOM 108 N TYR A 11 1.536 5.462 -2.273 1.00 0.00 N ATOM 109 CA TYR A 11 1.841 4.064 -1.993 1.00 0.00 C ATOM 110 C TYR A 11 1.851 3.241 -3.277 1.00 0.00 C ATOM 111 O TYR A 11 1.092 3.512 -4.208 1.00 0.00 O ATOM 112 CB TYR A 11 0.822 3.485 -1.010 1.00 0.00 C ATOM 113 CG TYR A 11 1.049 3.915 0.421 1.00 0.00 C ATOM 114 CD1 TYR A 11 0.759 5.209 0.834 1.00 0.00 C ATOM 115 CD2 TYR A 11 1.554 3.025 1.362 1.00 0.00 C ATOM 116 CE1 TYR A 11 0.966 5.606 2.141 1.00 0.00 C ATOM 117 CE2 TYR A 11 1.763 3.413 2.672 1.00 0.00 C ATOM 118 CZ TYR A 11 1.468 4.704 3.056 1.00 0.00 C ATOM 119 OH TYR A 11 1.674 5.095 4.359 1.00 0.00 O ATOM 0 H TYR A 11 0.753 5.603 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 11 2.834 4.017 -1.546 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.179 3.788 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.856 2.397 -1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.365 5.918 0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.787 2.013 1.064 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.736 6.617 2.445 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.155 2.709 3.391 1.00 0.00 H new ATOM 0 HH TYR A 11 2.030 4.341 4.874 1.00 0.00 H new ATOM 129 N ARG A 12 2.716 2.233 -3.319 1.00 0.00 N ATOM 130 CA ARG A 12 2.826 1.369 -4.489 1.00 0.00 C ATOM 131 C ARG A 12 2.305 -0.032 -4.180 1.00 0.00 C ATOM 132 O ARG A 12 2.761 -0.681 -3.240 1.00 0.00 O ATOM 133 CB ARG A 12 4.280 1.292 -4.957 1.00 0.00 C ATOM 134 CG ARG A 12 4.427 0.980 -6.438 1.00 0.00 C ATOM 135 CD ARG A 12 5.856 1.192 -6.912 1.00 0.00 C ATOM 136 NE ARG A 12 5.975 1.069 -8.363 1.00 0.00 N ATOM 137 CZ ARG A 12 7.121 1.205 -9.020 1.00 0.00 C ATOM 138 NH1 ARG A 12 8.241 1.468 -8.360 1.00 0.00 N ATOM 139 NH2 ARG A 12 7.149 1.079 -10.341 1.00 0.00 N ATOM 0 H ARG A 12 3.351 1.994 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 12 2.217 1.797 -5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.772 2.241 -4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.799 0.527 -4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.130 -0.052 -6.625 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.753 1.615 -7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.198 2.180 -6.603 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.509 0.464 -6.432 1.00 0.00 H new ATOM 0 HE ARG A 12 5.132 0.868 -8.901 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.224 1.566 -7.345 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.120 1.572 -8.868 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.290 0.878 -10.852 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.030 1.184 -10.845 1.00 0.00 H new ATOM 153 N ALA A 13 1.347 -0.491 -4.980 1.00 0.00 N ATOM 154 CA ALA A 13 0.766 -1.814 -4.794 1.00 0.00 C ATOM 155 C ALA A 13 1.850 -2.883 -4.706 1.00 0.00 C ATOM 156 O ALA A 13 2.965 -2.693 -5.196 1.00 0.00 O ATOM 157 CB ALA A 13 -0.200 -2.131 -5.926 1.00 0.00 C ATOM 0 H ALA A 13 0.958 0.035 -5.763 1.00 0.00 H new ATOM 0 HA ALA A 13 0.217 -1.813 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.626 -3.123 -5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.000 -1.390 -5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.333 -2.107 -6.876 1.00 0.00 H new ATOM 163 N LEU A 14 1.518 -4.007 -4.081 1.00 0.00 N ATOM 164 CA LEU A 14 2.464 -5.106 -3.928 1.00 0.00 C ATOM 165 C LEU A 14 2.049 -6.303 -4.779 1.00 0.00 C ATOM 166 O LEU A 14 2.893 -6.990 -5.356 1.00 0.00 O ATOM 167 CB LEU A 14 2.564 -5.520 -2.459 1.00 0.00 C ATOM 168 CG LEU A 14 3.359 -4.583 -1.550 1.00 0.00 C ATOM 169 CD1 LEU A 14 3.219 -5.004 -0.096 1.00 0.00 C ATOM 170 CD2 LEU A 14 4.824 -4.557 -1.962 1.00 0.00 C ATOM 0 H LEU A 14 0.600 -4.181 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 14 3.441 -4.762 -4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.554 -5.612 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.017 -6.510 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 14 2.955 -3.576 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.792 -4.325 0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.169 -4.970 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.596 -6.019 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.375 -3.885 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.241 -5.561 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.906 -4.206 -2.991 1.00 0.00 H new ATOM 182 N TYR A 15 0.745 -6.546 -4.853 1.00 0.00 N ATOM 183 CA TYR A 15 0.218 -7.659 -5.632 1.00 0.00 C ATOM 184 C TYR A 15 -1.151 -7.318 -6.213 1.00 0.00 C ATOM 185 O TYR A 15 -1.872 -6.475 -5.679 1.00 0.00 O ATOM 186 CB TYR A 15 0.118 -8.915 -4.764 1.00 0.00 C ATOM 187 CG TYR A 15 1.326 -9.139 -3.883 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.396 -8.582 -2.612 1.00 0.00 C ATOM 189 CD2 TYR A 15 2.397 -9.908 -4.321 1.00 0.00 C ATOM 190 CE1 TYR A 15 2.498 -8.783 -1.803 1.00 0.00 C ATOM 191 CE2 TYR A 15 3.502 -10.117 -3.518 1.00 0.00 C ATOM 192 CZ TYR A 15 3.548 -9.552 -2.261 1.00 0.00 C ATOM 193 OH TYR A 15 4.648 -9.756 -1.459 1.00 0.00 O ATOM 0 H TYR A 15 0.034 -5.987 -4.383 1.00 0.00 H new ATOM 0 HA TYR A 15 0.905 -7.849 -6.457 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.771 -8.843 -4.137 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.017 -9.783 -5.409 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.575 -7.981 -2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.365 -10.350 -5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.537 -8.341 -0.818 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.325 -10.720 -3.873 1.00 0.00 H new ATOM 0 HH TYR A 15 5.296 -10.320 -1.930 1.00 0.00 H new ATOM 203 N ASP A 16 -1.502 -7.980 -7.310 1.00 0.00 N ATOM 204 CA ASP A 16 -2.785 -7.750 -7.964 1.00 0.00 C ATOM 205 C ASP A 16 -3.925 -8.363 -7.156 1.00 0.00 C ATOM 206 O ASP A 16 -3.911 -9.556 -6.850 1.00 0.00 O ATOM 207 CB ASP A 16 -2.774 -8.334 -9.377 1.00 0.00 C ATOM 208 CG ASP A 16 -3.734 -7.619 -10.307 1.00 0.00 C ATOM 209 OD1 ASP A 16 -4.939 -7.563 -9.985 1.00 0.00 O ATOM 210 OD2 ASP A 16 -3.281 -7.117 -11.357 1.00 0.00 O ATOM 0 H ASP A 16 -0.916 -8.680 -7.765 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.945 -6.674 -8.026 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.765 -8.273 -9.784 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.036 -9.391 -9.332 1.00 0.00 H new ATOM 215 N TYR A 17 -4.909 -7.541 -6.812 1.00 0.00 N ATOM 216 CA TYR A 17 -6.055 -8.001 -6.037 1.00 0.00 C ATOM 217 C TYR A 17 -7.342 -7.889 -6.848 1.00 0.00 C ATOM 218 O TYR A 17 -7.686 -6.816 -7.346 1.00 0.00 O ATOM 219 CB TYR A 17 -6.181 -7.192 -4.745 1.00 0.00 C ATOM 220 CG TYR A 17 -7.519 -7.352 -4.059 1.00 0.00 C ATOM 221 CD1 TYR A 17 -7.763 -8.422 -3.208 1.00 0.00 C ATOM 222 CD2 TYR A 17 -8.539 -6.430 -4.261 1.00 0.00 C ATOM 223 CE1 TYR A 17 -8.984 -8.572 -2.580 1.00 0.00 C ATOM 224 CE2 TYR A 17 -9.763 -6.571 -3.636 1.00 0.00 C ATOM 225 CZ TYR A 17 -9.981 -7.643 -2.797 1.00 0.00 C ATOM 226 OH TYR A 17 -11.198 -7.788 -2.172 1.00 0.00 O ATOM 0 H TYR A 17 -4.936 -6.551 -7.058 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.895 -9.050 -5.787 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.391 -7.495 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.021 -6.137 -4.969 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.984 -9.150 -3.034 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.372 -5.589 -4.918 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.157 -9.411 -1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.545 -5.845 -3.804 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.788 -7.050 -2.430 1.00 0.00 H new ATOM 236 N THR A 18 -8.053 -9.005 -6.976 1.00 0.00 N ATOM 237 CA THR A 18 -9.302 -9.034 -7.726 1.00 0.00 C ATOM 238 C THR A 18 -10.493 -8.741 -6.821 1.00 0.00 C ATOM 239 O THR A 18 -10.779 -9.494 -5.891 1.00 0.00 O ATOM 240 CB THR A 18 -9.515 -10.398 -8.410 1.00 0.00 C ATOM 241 OG1 THR A 18 -8.409 -10.693 -9.270 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.806 -10.404 -9.214 1.00 0.00 C ATOM 0 H THR A 18 -7.785 -9.901 -6.569 1.00 0.00 H new ATOM 0 HA THR A 18 -9.230 -8.260 -8.490 1.00 0.00 H new ATOM 0 HB THR A 18 -9.585 -11.161 -7.635 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.551 -11.562 -9.700 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.935 -11.377 -9.688 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.649 -10.209 -8.551 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.761 -9.630 -9.981 1.00 0.00 H new ATOM 250 N ALA A 19 -11.186 -7.642 -7.101 1.00 0.00 N ATOM 251 CA ALA A 19 -12.349 -7.250 -6.313 1.00 0.00 C ATOM 252 C ALA A 19 -13.585 -8.041 -6.729 1.00 0.00 C ATOM 253 O ALA A 19 -13.863 -8.195 -7.918 1.00 0.00 O ATOM 254 CB ALA A 19 -12.603 -5.757 -6.455 1.00 0.00 C ATOM 0 H ALA A 19 -10.962 -7.007 -7.867 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.141 -7.474 -5.267 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.474 -5.478 -5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.732 -5.205 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.786 -5.517 -7.502 1.00 0.00 H new ATOM 260 N GLN A 20 -14.321 -8.541 -5.742 1.00 0.00 N ATOM 261 CA GLN A 20 -15.527 -9.317 -6.007 1.00 0.00 C ATOM 262 C GLN A 20 -16.752 -8.412 -6.079 1.00 0.00 C ATOM 263 O GLN A 20 -17.571 -8.531 -6.989 1.00 0.00 O ATOM 264 CB GLN A 20 -15.724 -10.378 -4.923 1.00 0.00 C ATOM 265 CG GLN A 20 -14.526 -11.297 -4.745 1.00 0.00 C ATOM 266 CD GLN A 20 -14.280 -12.175 -5.956 1.00 0.00 C ATOM 267 OE1 GLN A 20 -13.694 -11.596 -6.998 1.00 0.00 O flip ATOM 268 NE2 GLN A 20 -14.612 -13.361 -5.956 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.104 -8.423 -4.752 1.00 0.00 H new ATOM 0 HA GLN A 20 -15.407 -9.811 -6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -15.935 -9.882 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -16.599 -10.979 -5.170 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -13.638 -10.696 -4.550 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.683 -11.927 -3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -15.060 -13.765 -5.134 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.439 -13.939 -6.778 1.00 0.00 H new ATOM 277 N ASN A 21 -16.872 -7.508 -5.111 1.00 0.00 N ATOM 278 CA ASN A 21 -17.998 -6.584 -5.065 1.00 0.00 C ATOM 279 C ASN A 21 -17.719 -5.343 -5.907 1.00 0.00 C ATOM 280 O ASN A 21 -16.572 -4.940 -6.102 1.00 0.00 O ATOM 281 CB ASN A 21 -18.292 -6.177 -3.619 1.00 0.00 C ATOM 282 CG ASN A 21 -18.133 -7.333 -2.650 1.00 0.00 C ATOM 283 OD1 ASN A 21 -17.163 -7.221 -1.750 1.00 0.00 O flip ATOM 284 ND2 ASN A 21 -18.874 -8.314 -2.710 1.00 0.00 N flip ATOM 0 H ASN A 21 -16.203 -7.397 -4.349 1.00 0.00 H new ATOM 0 HA ASN A 21 -18.870 -7.092 -5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -17.622 -5.368 -3.329 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -19.308 -5.788 -3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -19.606 -8.357 -3.419 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -18.756 -9.084 -2.051 1.00 0.00 H new ATOM 291 N PRO A 22 -18.792 -4.721 -6.418 1.00 0.00 N ATOM 292 CA PRO A 22 -18.688 -3.516 -7.246 1.00 0.00 C ATOM 293 C PRO A 22 -18.241 -2.298 -6.445 1.00 0.00 C ATOM 294 O PRO A 22 -17.901 -1.260 -7.013 1.00 0.00 O ATOM 295 CB PRO A 22 -20.114 -3.319 -7.767 1.00 0.00 C ATOM 296 CG PRO A 22 -20.982 -3.982 -6.754 1.00 0.00 C ATOM 297 CD PRO A 22 -20.188 -5.145 -6.226 1.00 0.00 C ATOM 0 HA PRO A 22 -17.943 -3.627 -8.034 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -20.357 -2.261 -7.865 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -20.241 -3.768 -8.752 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -21.243 -3.292 -5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -21.917 -4.319 -7.202 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -20.408 -5.338 -5.176 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -20.408 -6.062 -6.772 1.00 0.00 H new ATOM 305 N ASP A 23 -18.244 -2.432 -5.123 1.00 0.00 N ATOM 306 CA ASP A 23 -17.838 -1.342 -4.244 1.00 0.00 C ATOM 307 C ASP A 23 -16.333 -1.378 -3.994 1.00 0.00 C ATOM 308 O ASP A 23 -15.689 -0.336 -3.877 1.00 0.00 O ATOM 309 CB ASP A 23 -18.590 -1.423 -2.914 1.00 0.00 C ATOM 310 CG ASP A 23 -20.089 -1.553 -3.104 1.00 0.00 C ATOM 311 OD1 ASP A 23 -20.550 -2.663 -3.445 1.00 0.00 O ATOM 312 OD2 ASP A 23 -20.800 -0.546 -2.912 1.00 0.00 O ATOM 0 H ASP A 23 -18.523 -3.284 -4.637 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.085 -0.401 -4.735 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.223 -2.277 -2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.377 -0.531 -2.325 1.00 0.00 H new ATOM 317 N GLU A 24 -15.781 -2.584 -3.911 1.00 0.00 N ATOM 318 CA GLU A 24 -14.352 -2.755 -3.673 1.00 0.00 C ATOM 319 C GLU A 24 -13.542 -2.313 -4.888 1.00 0.00 C ATOM 320 O GLU A 24 -14.101 -1.966 -5.930 1.00 0.00 O ATOM 321 CB GLU A 24 -14.039 -4.215 -3.340 1.00 0.00 C ATOM 322 CG GLU A 24 -14.632 -4.679 -2.021 1.00 0.00 C ATOM 323 CD GLU A 24 -13.741 -4.362 -0.836 1.00 0.00 C ATOM 324 OE1 GLU A 24 -12.556 -4.755 -0.862 1.00 0.00 O ATOM 325 OE2 GLU A 24 -14.229 -3.720 0.117 1.00 0.00 O ATOM 0 H GLU A 24 -16.301 -3.457 -4.005 1.00 0.00 H new ATOM 0 HA GLU A 24 -14.073 -2.129 -2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.416 -4.850 -4.142 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.958 -4.348 -3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.603 -4.205 -1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.805 -5.754 -2.063 1.00 0.00 H new ATOM 332 N LEU A 25 -12.221 -2.327 -4.747 1.00 0.00 N ATOM 333 CA LEU A 25 -11.331 -1.928 -5.833 1.00 0.00 C ATOM 334 C LEU A 25 -10.256 -2.983 -6.072 1.00 0.00 C ATOM 335 O LEU A 25 -9.855 -3.695 -5.151 1.00 0.00 O ATOM 336 CB LEU A 25 -10.678 -0.582 -5.514 1.00 0.00 C ATOM 337 CG LEU A 25 -11.435 0.660 -5.987 1.00 0.00 C ATOM 338 CD1 LEU A 25 -10.811 1.919 -5.406 1.00 0.00 C ATOM 339 CD2 LEU A 25 -11.456 0.725 -7.507 1.00 0.00 C ATOM 0 H LEU A 25 -11.742 -2.610 -3.892 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.927 -1.831 -6.741 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.544 -0.512 -4.434 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.683 -0.569 -5.960 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.463 0.592 -5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.363 2.792 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.849 1.875 -4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.773 1.993 -5.730 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.999 1.615 -7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.434 0.769 -7.883 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.950 -0.162 -7.902 1.00 0.00 H new ATOM 351 N ASP A 26 -9.793 -3.078 -7.313 1.00 0.00 N ATOM 352 CA ASP A 26 -8.762 -4.044 -7.674 1.00 0.00 C ATOM 353 C ASP A 26 -7.390 -3.379 -7.727 1.00 0.00 C ATOM 354 O ASP A 26 -7.210 -2.354 -8.385 1.00 0.00 O ATOM 355 CB ASP A 26 -9.084 -4.686 -9.024 1.00 0.00 C ATOM 356 CG ASP A 26 -9.521 -3.669 -10.059 1.00 0.00 C ATOM 357 OD1 ASP A 26 -10.570 -3.024 -9.853 1.00 0.00 O ATOM 358 OD2 ASP A 26 -8.812 -3.517 -11.076 1.00 0.00 O ATOM 0 H ASP A 26 -10.116 -2.497 -8.087 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.741 -4.819 -6.908 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.205 -5.217 -9.389 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.872 -5.427 -8.892 1.00 0.00 H new ATOM 363 N LEU A 27 -6.425 -3.969 -7.030 1.00 0.00 N ATOM 364 CA LEU A 27 -5.068 -3.434 -6.997 1.00 0.00 C ATOM 365 C LEU A 27 -4.183 -4.130 -8.026 1.00 0.00 C ATOM 366 O LEU A 27 -4.567 -5.148 -8.602 1.00 0.00 O ATOM 367 CB LEU A 27 -4.469 -3.597 -5.599 1.00 0.00 C ATOM 368 CG LEU A 27 -5.125 -2.777 -4.487 1.00 0.00 C ATOM 369 CD1 LEU A 27 -4.519 -3.126 -3.137 1.00 0.00 C ATOM 370 CD2 LEU A 27 -4.983 -1.288 -4.769 1.00 0.00 C ATOM 0 H LEU A 27 -6.557 -4.818 -6.480 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.116 -2.373 -7.244 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.520 -4.651 -5.324 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.413 -3.330 -5.645 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.187 -3.022 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.998 -2.533 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.673 -4.185 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.451 -2.911 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.455 -0.719 -3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.926 -1.027 -4.825 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.466 -1.049 -5.717 1.00 0.00 H new ATOM 382 N SER A 28 -2.997 -3.574 -8.251 1.00 0.00 N ATOM 383 CA SER A 28 -2.058 -4.140 -9.212 1.00 0.00 C ATOM 384 C SER A 28 -0.629 -3.715 -8.890 1.00 0.00 C ATOM 385 O SER A 28 -0.262 -2.552 -9.058 1.00 0.00 O ATOM 386 CB SER A 28 -2.424 -3.704 -10.632 1.00 0.00 C ATOM 387 OG SER A 28 -3.523 -4.450 -11.127 1.00 0.00 O ATOM 0 H SER A 28 -2.664 -2.732 -7.781 1.00 0.00 H new ATOM 0 HA SER A 28 -2.119 -5.226 -9.146 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.669 -2.642 -10.638 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.565 -3.837 -11.289 1.00 0.00 H new ATOM 0 HG SER A 28 -3.216 -5.336 -11.411 1.00 0.00 H new ATOM 393 N ALA A 29 0.175 -4.666 -8.425 1.00 0.00 N ATOM 394 CA ALA A 29 1.564 -4.392 -8.080 1.00 0.00 C ATOM 395 C ALA A 29 2.189 -3.406 -9.062 1.00 0.00 C ATOM 396 O ALA A 29 2.109 -3.589 -10.276 1.00 0.00 O ATOM 397 CB ALA A 29 2.365 -5.686 -8.047 1.00 0.00 C ATOM 0 H ALA A 29 -0.113 -5.634 -8.279 1.00 0.00 H new ATOM 0 HA ALA A 29 1.584 -3.940 -7.088 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.401 -5.466 -7.788 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.939 -6.358 -7.302 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.329 -6.161 -9.027 1.00 0.00 H new ATOM 403 N GLY A 30 2.810 -2.360 -8.527 1.00 0.00 N ATOM 404 CA GLY A 30 3.439 -1.360 -9.371 1.00 0.00 C ATOM 405 C GLY A 30 2.601 -0.103 -9.503 1.00 0.00 C ATOM 406 O GLY A 30 3.122 1.009 -9.426 1.00 0.00 O ATOM 0 H GLY A 30 2.889 -2.187 -7.525 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.414 -1.101 -8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.614 -1.782 -10.361 1.00 0.00 H new ATOM 410 N ASP A 31 1.300 -0.280 -9.703 1.00 0.00 N ATOM 411 CA ASP A 31 0.388 0.849 -9.847 1.00 0.00 C ATOM 412 C ASP A 31 0.501 1.794 -8.655 1.00 0.00 C ATOM 413 O ASP A 31 0.692 1.356 -7.520 1.00 0.00 O ATOM 414 CB ASP A 31 -1.052 0.354 -9.987 1.00 0.00 C ATOM 415 CG ASP A 31 -1.421 0.043 -11.424 1.00 0.00 C ATOM 416 OD1 ASP A 31 -0.735 0.551 -12.336 1.00 0.00 O ATOM 417 OD2 ASP A 31 -2.395 -0.708 -11.638 1.00 0.00 O ATOM 0 H ASP A 31 0.853 -1.194 -9.769 1.00 0.00 H new ATOM 0 HA ASP A 31 0.665 1.396 -10.748 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.186 -0.541 -9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.733 1.110 -9.596 1.00 0.00 H new ATOM 422 N ILE A 32 0.382 3.090 -8.921 1.00 0.00 N ATOM 423 CA ILE A 32 0.471 4.096 -7.870 1.00 0.00 C ATOM 424 C ILE A 32 -0.915 4.515 -7.392 1.00 0.00 C ATOM 425 O ILE A 32 -1.839 4.672 -8.192 1.00 0.00 O ATOM 426 CB ILE A 32 1.236 5.345 -8.349 1.00 0.00 C ATOM 427 CG1 ILE A 32 2.612 4.950 -8.888 1.00 0.00 C ATOM 428 CG2 ILE A 32 1.373 6.349 -7.215 1.00 0.00 C ATOM 429 CD1 ILE A 32 3.513 4.324 -7.846 1.00 0.00 C ATOM 0 H ILE A 32 0.224 3.468 -9.855 1.00 0.00 H new ATOM 0 HA ILE A 32 1.016 3.641 -7.043 1.00 0.00 H new ATOM 0 HB ILE A 32 0.671 5.813 -9.155 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.483 4.249 -9.713 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.101 5.835 -9.295 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.916 7.226 -7.569 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.382 6.649 -6.873 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.919 5.893 -6.389 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.471 4.069 -8.299 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.673 5.031 -7.032 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.045 3.420 -7.456 1.00 0.00 H new ATOM 441 N LEU A 33 -1.053 4.698 -6.083 1.00 0.00 N ATOM 442 CA LEU A 33 -2.327 5.101 -5.497 1.00 0.00 C ATOM 443 C LEU A 33 -2.114 6.117 -4.379 1.00 0.00 C ATOM 444 O LEU A 33 -1.017 6.232 -3.833 1.00 0.00 O ATOM 445 CB LEU A 33 -3.072 3.879 -4.957 1.00 0.00 C ATOM 446 CG LEU A 33 -3.445 2.812 -5.986 1.00 0.00 C ATOM 447 CD1 LEU A 33 -3.648 1.465 -5.309 1.00 0.00 C ATOM 448 CD2 LEU A 33 -4.697 3.221 -6.749 1.00 0.00 C ATOM 0 H LEU A 33 -0.299 4.574 -5.408 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.927 5.568 -6.278 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.456 3.414 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.985 4.221 -4.470 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.624 2.718 -6.697 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.913 0.718 -6.057 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.727 1.167 -4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.450 1.544 -4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.948 2.450 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.525 3.344 -6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.516 4.163 -7.266 1.00 0.00 H new ATOM 460 N GLU A 34 -3.171 6.849 -4.043 1.00 0.00 N ATOM 461 CA GLU A 34 -3.100 7.854 -2.989 1.00 0.00 C ATOM 462 C GLU A 34 -3.968 7.456 -1.799 1.00 0.00 C ATOM 463 O GLU A 34 -5.158 7.180 -1.949 1.00 0.00 O ATOM 464 CB GLU A 34 -3.541 9.218 -3.523 1.00 0.00 C ATOM 465 CG GLU A 34 -2.869 10.390 -2.828 1.00 0.00 C ATOM 466 CD GLU A 34 -3.522 10.735 -1.503 1.00 0.00 C ATOM 467 OE1 GLU A 34 -4.523 11.482 -1.511 1.00 0.00 O ATOM 468 OE2 GLU A 34 -3.032 10.256 -0.459 1.00 0.00 O ATOM 0 H GLU A 34 -4.086 6.765 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.065 7.921 -2.655 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.326 9.268 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.621 9.311 -3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.818 10.154 -2.660 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.900 11.262 -3.482 1.00 0.00 H new ATOM 475 N VAL A 35 -3.363 7.430 -0.615 1.00 0.00 N ATOM 476 CA VAL A 35 -4.080 7.067 0.602 1.00 0.00 C ATOM 477 C VAL A 35 -4.796 8.273 1.198 1.00 0.00 C ATOM 478 O VAL A 35 -4.168 9.281 1.525 1.00 0.00 O ATOM 479 CB VAL A 35 -3.128 6.474 1.658 1.00 0.00 C ATOM 480 CG1 VAL A 35 -3.885 6.152 2.937 1.00 0.00 C ATOM 481 CG2 VAL A 35 -2.433 5.236 1.113 1.00 0.00 C ATOM 0 H VAL A 35 -2.379 7.656 -0.473 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.816 6.313 0.323 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.365 7.216 1.893 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.197 5.734 3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.331 7.063 3.335 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.670 5.427 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.764 4.830 1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.179 4.487 0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.857 5.503 0.227 1.00 0.00 H new ATOM 491 N ILE A 36 -6.113 8.163 1.338 1.00 0.00 N ATOM 492 CA ILE A 36 -6.914 9.245 1.897 1.00 0.00 C ATOM 493 C ILE A 36 -7.119 9.059 3.396 1.00 0.00 C ATOM 494 O ILE A 36 -7.158 10.029 4.154 1.00 0.00 O ATOM 495 CB ILE A 36 -8.289 9.339 1.210 1.00 0.00 C ATOM 496 CG1 ILE A 36 -8.119 9.491 -0.303 1.00 0.00 C ATOM 497 CG2 ILE A 36 -9.086 10.504 1.779 1.00 0.00 C ATOM 498 CD1 ILE A 36 -7.452 10.787 -0.709 1.00 0.00 C ATOM 0 H ILE A 36 -6.648 7.336 1.072 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.364 10.169 1.720 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.839 8.418 1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.530 8.655 -0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.098 9.431 -0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.056 10.558 1.284 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.233 10.356 2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.541 11.433 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.364 10.827 -1.795 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.051 11.629 -0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.459 10.841 -0.263 1.00 0.00 H new ATOM 510 N LEU A 37 -7.248 7.806 3.819 1.00 0.00 N ATOM 511 CA LEU A 37 -7.447 7.491 5.230 1.00 0.00 C ATOM 512 C LEU A 37 -6.979 6.073 5.542 1.00 0.00 C ATOM 513 O LEU A 37 -7.363 5.120 4.865 1.00 0.00 O ATOM 514 CB LEU A 37 -8.921 7.648 5.605 1.00 0.00 C ATOM 515 CG LEU A 37 -9.207 8.029 7.058 1.00 0.00 C ATOM 516 CD1 LEU A 37 -10.498 8.828 7.156 1.00 0.00 C ATOM 517 CD2 LEU A 37 -9.281 6.785 7.931 1.00 0.00 C ATOM 0 H LEU A 37 -7.218 6.992 3.205 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.853 8.188 5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.361 8.407 4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.432 6.710 5.389 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.389 8.653 7.418 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -10.685 9.090 8.197 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.409 9.738 6.563 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -11.326 8.229 6.778 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.485 7.075 8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.079 6.136 7.572 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.331 6.252 7.886 1.00 0.00 H new ATOM 529 N GLU A 38 -6.150 5.943 6.574 1.00 0.00 N ATOM 530 CA GLU A 38 -5.632 4.641 6.976 1.00 0.00 C ATOM 531 C GLU A 38 -6.684 3.853 7.751 1.00 0.00 C ATOM 532 O GLU A 38 -7.244 4.341 8.732 1.00 0.00 O ATOM 533 CB GLU A 38 -4.374 4.810 7.830 1.00 0.00 C ATOM 534 CG GLU A 38 -3.178 5.336 7.055 1.00 0.00 C ATOM 535 CD GLU A 38 -3.129 6.851 7.015 1.00 0.00 C ATOM 536 OE1 GLU A 38 -2.987 7.469 8.091 1.00 0.00 O ATOM 537 OE2 GLU A 38 -3.233 7.418 5.907 1.00 0.00 O ATOM 0 H GLU A 38 -5.824 6.722 7.145 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.378 4.085 6.074 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.592 5.492 8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.115 3.849 8.274 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.261 4.958 7.508 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.212 4.950 6.036 1.00 0.00 H new ATOM 544 N GLY A 39 -6.948 2.629 7.303 1.00 0.00 N ATOM 545 CA GLY A 39 -7.932 1.793 7.965 1.00 0.00 C ATOM 546 C GLY A 39 -7.331 0.961 9.080 1.00 0.00 C ATOM 547 O GLY A 39 -6.142 0.645 9.055 1.00 0.00 O ATOM 0 H GLY A 39 -6.498 2.202 6.493 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.724 2.422 8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -8.395 1.132 7.232 1.00 0.00 H new ATOM 551 N GLU A 40 -8.153 0.607 10.063 1.00 0.00 N ATOM 552 CA GLU A 40 -7.694 -0.190 11.193 1.00 0.00 C ATOM 553 C GLU A 40 -7.953 -1.675 10.953 1.00 0.00 C ATOM 554 O GLU A 40 -7.213 -2.531 11.437 1.00 0.00 O ATOM 555 CB GLU A 40 -8.390 0.259 12.480 1.00 0.00 C ATOM 556 CG GLU A 40 -7.954 -0.518 13.711 1.00 0.00 C ATOM 557 CD GLU A 40 -8.944 -0.402 14.854 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.203 0.736 15.300 1.00 0.00 O ATOM 559 OE2 GLU A 40 -9.458 -1.447 15.303 1.00 0.00 O ATOM 0 H GLU A 40 -9.140 0.860 10.099 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.620 -0.039 11.298 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.191 1.319 12.640 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.468 0.152 12.356 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.830 -1.568 13.448 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.981 -0.154 14.040 1.00 0.00 H new ATOM 566 N ASP A 41 -9.009 -1.971 10.204 1.00 0.00 N ATOM 567 CA ASP A 41 -9.368 -3.351 9.899 1.00 0.00 C ATOM 568 C ASP A 41 -8.708 -3.810 8.602 1.00 0.00 C ATOM 569 O ASP A 41 -9.145 -4.776 7.980 1.00 0.00 O ATOM 570 CB ASP A 41 -10.886 -3.495 9.791 1.00 0.00 C ATOM 571 CG ASP A 41 -11.352 -4.918 10.030 1.00 0.00 C ATOM 572 OD1 ASP A 41 -10.510 -5.837 9.959 1.00 0.00 O ATOM 573 OD2 ASP A 41 -12.559 -5.112 10.286 1.00 0.00 O ATOM 0 H ASP A 41 -9.632 -1.274 9.797 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.009 -3.981 10.712 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.363 -2.833 10.514 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.209 -3.171 8.802 1.00 0.00 H new ATOM 578 N GLY A 42 -7.652 -3.108 8.201 1.00 0.00 N ATOM 579 CA GLY A 42 -6.950 -3.457 6.980 1.00 0.00 C ATOM 580 C GLY A 42 -7.501 -2.734 5.767 1.00 0.00 C ATOM 581 O GLY A 42 -6.757 -2.394 4.847 1.00 0.00 O ATOM 0 H GLY A 42 -7.271 -2.304 8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.892 -3.218 7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.019 -4.533 6.820 1.00 0.00 H new ATOM 585 N TRP A 43 -8.809 -2.501 5.763 1.00 0.00 N ATOM 586 CA TRP A 43 -9.459 -1.816 4.652 1.00 0.00 C ATOM 587 C TRP A 43 -9.048 -0.349 4.602 1.00 0.00 C ATOM 588 O TRP A 43 -9.463 0.451 5.441 1.00 0.00 O ATOM 589 CB TRP A 43 -10.980 -1.928 4.777 1.00 0.00 C ATOM 590 CG TRP A 43 -11.486 -3.331 4.628 1.00 0.00 C ATOM 591 CD1 TRP A 43 -12.130 -4.075 5.575 1.00 0.00 C ATOM 592 CD2 TRP A 43 -11.388 -4.158 3.463 1.00 0.00 C ATOM 593 NE1 TRP A 43 -12.438 -5.315 5.069 1.00 0.00 N ATOM 594 CE2 TRP A 43 -11.995 -5.390 3.775 1.00 0.00 C ATOM 595 CE3 TRP A 43 -10.849 -3.977 2.187 1.00 0.00 C ATOM 596 CZ2 TRP A 43 -12.075 -6.434 2.857 1.00 0.00 C ATOM 597 CZ3 TRP A 43 -10.929 -5.014 1.276 1.00 0.00 C ATOM 598 CH2 TRP A 43 -11.539 -6.229 1.615 1.00 0.00 C ATOM 0 H TRP A 43 -9.439 -2.776 6.516 1.00 0.00 H new ATOM 0 HA TRP A 43 -9.141 -2.295 3.726 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -11.287 -1.540 5.748 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -11.447 -1.298 4.020 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -12.363 -3.738 6.574 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -12.919 -6.059 5.575 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -10.378 -3.043 1.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -12.543 -7.372 3.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -10.515 -4.885 0.287 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -11.587 -7.020 0.881 1.00 0.00 H new ATOM 609 N TRP A 44 -8.231 -0.001 3.614 1.00 0.00 N ATOM 610 CA TRP A 44 -7.764 1.371 3.455 1.00 0.00 C ATOM 611 C TRP A 44 -8.574 2.102 2.389 1.00 0.00 C ATOM 612 O TRP A 44 -9.084 1.486 1.452 1.00 0.00 O ATOM 613 CB TRP A 44 -6.280 1.388 3.087 1.00 0.00 C ATOM 614 CG TRP A 44 -5.372 1.255 4.272 1.00 0.00 C ATOM 615 CD1 TRP A 44 -5.585 0.494 5.386 1.00 0.00 C ATOM 616 CD2 TRP A 44 -4.110 1.903 4.461 1.00 0.00 C ATOM 617 NE1 TRP A 44 -4.530 0.630 6.256 1.00 0.00 N ATOM 618 CE2 TRP A 44 -3.612 1.489 5.712 1.00 0.00 C ATOM 619 CE3 TRP A 44 -3.351 2.792 3.695 1.00 0.00 C ATOM 620 CZ2 TRP A 44 -2.392 1.934 6.212 1.00 0.00 C ATOM 621 CZ3 TRP A 44 -2.140 3.233 4.193 1.00 0.00 C ATOM 622 CH2 TRP A 44 -1.669 2.804 5.441 1.00 0.00 C ATOM 0 H TRP A 44 -7.878 -0.650 2.911 1.00 0.00 H new ATOM 0 HA TRP A 44 -7.900 1.887 4.405 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.077 0.575 2.390 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -6.053 2.319 2.567 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -6.454 -0.123 5.558 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.444 0.166 7.160 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.705 3.128 2.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.028 1.605 7.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.546 3.921 3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.718 3.167 5.801 1.00 0.00 H new ATOM 633 N THR A 45 -8.687 3.418 2.536 1.00 0.00 N ATOM 634 CA THR A 45 -9.435 4.232 1.586 1.00 0.00 C ATOM 635 C THR A 45 -8.501 4.927 0.603 1.00 0.00 C ATOM 636 O THR A 45 -7.852 5.917 0.941 1.00 0.00 O ATOM 637 CB THR A 45 -10.288 5.294 2.306 1.00 0.00 C ATOM 638 OG1 THR A 45 -11.219 4.659 3.189 1.00 0.00 O ATOM 639 CG2 THR A 45 -11.039 6.155 1.302 1.00 0.00 C ATOM 0 H THR A 45 -8.270 3.943 3.304 1.00 0.00 H new ATOM 0 HA THR A 45 -10.094 3.556 1.041 1.00 0.00 H new ATOM 0 HB THR A 45 -9.621 5.934 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.756 5.341 3.644 1.00 0.00 H new ATOM 0 HG21 THR A 45 -11.634 6.898 1.833 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.326 6.660 0.651 1.00 0.00 H new ATOM 0 HG23 THR A 45 -11.696 5.525 0.702 1.00 0.00 H new ATOM 647 N VAL A 46 -8.437 4.403 -0.617 1.00 0.00 N ATOM 648 CA VAL A 46 -7.583 4.975 -1.651 1.00 0.00 C ATOM 649 C VAL A 46 -8.385 5.309 -2.904 1.00 0.00 C ATOM 650 O VAL A 46 -9.515 4.852 -3.068 1.00 0.00 O ATOM 651 CB VAL A 46 -6.438 4.016 -2.028 1.00 0.00 C ATOM 652 CG1 VAL A 46 -5.629 3.640 -0.796 1.00 0.00 C ATOM 653 CG2 VAL A 46 -6.988 2.775 -2.714 1.00 0.00 C ATOM 0 H VAL A 46 -8.967 3.583 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.159 5.891 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.775 4.526 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.825 2.962 -1.082 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.204 4.540 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.278 3.148 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.166 2.108 -2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.674 2.261 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.519 3.066 -3.620 1.00 0.00 H new ATOM 663 N GLU A 47 -7.791 6.108 -3.785 1.00 0.00 N ATOM 664 CA GLU A 47 -8.451 6.503 -5.024 1.00 0.00 C ATOM 665 C GLU A 47 -7.802 5.824 -6.227 1.00 0.00 C ATOM 666 O GLU A 47 -6.639 6.076 -6.542 1.00 0.00 O ATOM 667 CB GLU A 47 -8.400 8.022 -5.193 1.00 0.00 C ATOM 668 CG GLU A 47 -9.500 8.573 -6.086 1.00 0.00 C ATOM 669 CD GLU A 47 -9.482 10.087 -6.168 1.00 0.00 C ATOM 670 OE1 GLU A 47 -8.511 10.639 -6.726 1.00 0.00 O ATOM 671 OE2 GLU A 47 -10.439 10.718 -5.674 1.00 0.00 O ATOM 0 H GLU A 47 -6.855 6.494 -3.664 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.492 6.186 -4.968 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.471 8.491 -4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.432 8.300 -5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.392 8.157 -7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.468 8.245 -5.708 1.00 0.00 H new ATOM 678 N ARG A 48 -8.562 4.961 -6.893 1.00 0.00 N ATOM 679 CA ARG A 48 -8.061 4.244 -8.060 1.00 0.00 C ATOM 680 C ARG A 48 -8.747 4.731 -9.333 1.00 0.00 C ATOM 681 O ARG A 48 -9.971 4.685 -9.446 1.00 0.00 O ATOM 682 CB ARG A 48 -8.280 2.739 -7.893 1.00 0.00 C ATOM 683 CG ARG A 48 -8.048 1.945 -9.168 1.00 0.00 C ATOM 684 CD ARG A 48 -6.565 1.730 -9.428 1.00 0.00 C ATOM 685 NE ARG A 48 -6.292 1.434 -10.832 1.00 0.00 N ATOM 686 CZ ARG A 48 -5.069 1.368 -11.345 1.00 0.00 C ATOM 687 NH1 ARG A 48 -4.011 1.577 -10.574 1.00 0.00 N ATOM 688 NH2 ARG A 48 -4.902 1.093 -12.632 1.00 0.00 N ATOM 0 H ARG A 48 -9.527 4.741 -6.645 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.992 4.441 -8.146 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.611 2.367 -7.117 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -9.299 2.565 -7.547 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -8.549 0.980 -9.093 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.494 2.471 -10.012 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.012 2.621 -9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.204 0.910 -8.808 1.00 0.00 H new ATOM 0 HE ARG A 48 -7.084 1.269 -11.453 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.135 1.789 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.073 1.526 -10.971 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.714 0.932 -13.229 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.962 1.043 -13.025 1.00 0.00 H new ATOM 702 N ASN A 49 -7.949 5.197 -10.288 1.00 0.00 N ATOM 703 CA ASN A 49 -8.479 5.694 -11.552 1.00 0.00 C ATOM 704 C ASN A 49 -9.605 6.696 -11.314 1.00 0.00 C ATOM 705 O ASN A 49 -10.493 6.857 -12.150 1.00 0.00 O ATOM 706 CB ASN A 49 -8.988 4.532 -12.407 1.00 0.00 C ATOM 707 CG ASN A 49 -9.082 4.893 -13.877 1.00 0.00 C ATOM 708 OD1 ASN A 49 -8.245 4.265 -14.695 1.00 0.00 O flip ATOM 709 ND2 ASN A 49 -9.897 5.727 -14.272 1.00 0.00 N flip ATOM 0 H ASN A 49 -6.933 5.241 -10.210 1.00 0.00 H new ATOM 0 HA ASN A 49 -7.672 6.200 -12.082 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -8.322 3.678 -12.287 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -9.970 4.223 -12.048 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.521 6.185 -13.608 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.948 5.960 -15.264 1.00 0.00 H new ATOM 716 N GLY A 50 -9.560 7.367 -10.168 1.00 0.00 N ATOM 717 CA GLY A 50 -10.581 8.345 -9.840 1.00 0.00 C ATOM 718 C GLY A 50 -11.794 7.718 -9.182 1.00 0.00 C ATOM 719 O GLY A 50 -12.904 8.239 -9.290 1.00 0.00 O ATOM 0 H GLY A 50 -8.835 7.251 -9.460 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.158 9.097 -9.174 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -10.891 8.861 -10.749 1.00 0.00 H new ATOM 723 N GLN A 51 -11.583 6.596 -8.502 1.00 0.00 N ATOM 724 CA GLN A 51 -12.670 5.897 -7.827 1.00 0.00 C ATOM 725 C GLN A 51 -12.301 5.583 -6.381 1.00 0.00 C ATOM 726 O GLN A 51 -11.149 5.268 -6.079 1.00 0.00 O ATOM 727 CB GLN A 51 -13.013 4.605 -8.571 1.00 0.00 C ATOM 728 CG GLN A 51 -13.700 4.835 -9.907 1.00 0.00 C ATOM 729 CD GLN A 51 -14.372 3.585 -10.441 1.00 0.00 C ATOM 730 OE1 GLN A 51 -13.889 2.472 -10.236 1.00 0.00 O ATOM 731 NE2 GLN A 51 -15.492 3.764 -11.131 1.00 0.00 N ATOM 0 H GLN A 51 -10.670 6.152 -8.404 1.00 0.00 H new ATOM 0 HA GLN A 51 -13.543 6.550 -7.826 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -12.098 4.037 -8.736 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -13.659 3.993 -7.941 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -14.444 5.624 -9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -12.967 5.187 -10.633 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -15.856 4.706 -11.277 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -15.988 2.960 -11.516 1.00 0.00 H new ATOM 740 N ARG A 52 -13.284 5.670 -5.492 1.00 0.00 N ATOM 741 CA ARG A 52 -13.062 5.397 -4.077 1.00 0.00 C ATOM 742 C ARG A 52 -13.523 3.988 -3.716 1.00 0.00 C ATOM 743 O ARG A 52 -14.696 3.651 -3.867 1.00 0.00 O ATOM 744 CB ARG A 52 -13.800 6.423 -3.215 1.00 0.00 C ATOM 745 CG ARG A 52 -12.971 7.656 -2.892 1.00 0.00 C ATOM 746 CD ARG A 52 -13.782 8.685 -2.120 1.00 0.00 C ATOM 747 NE ARG A 52 -14.564 9.543 -3.006 1.00 0.00 N ATOM 748 CZ ARG A 52 -15.233 10.613 -2.591 1.00 0.00 C ATOM 749 NH1 ARG A 52 -15.213 10.956 -1.310 1.00 0.00 N ATOM 750 NH2 ARG A 52 -15.922 11.344 -3.458 1.00 0.00 N ATOM 0 H ARG A 52 -14.243 5.928 -5.726 1.00 0.00 H new ATOM 0 HA ARG A 52 -11.992 5.472 -3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -14.709 6.732 -3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -14.108 5.948 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.098 7.366 -2.307 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.602 8.101 -3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -14.451 8.174 -1.427 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -13.111 9.299 -1.520 1.00 0.00 H new ATOM 0 HE ARG A 52 -14.598 9.308 -3.998 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -14.683 10.398 -0.641 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -15.728 11.778 -0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -15.938 11.085 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -16.435 12.165 -3.138 1.00 0.00 H new ATOM 764 N GLY A 53 -12.590 3.169 -3.240 1.00 0.00 N ATOM 765 CA GLY A 53 -12.920 1.806 -2.866 1.00 0.00 C ATOM 766 C GLY A 53 -12.225 1.370 -1.591 1.00 0.00 C ATOM 767 O GLY A 53 -11.579 2.176 -0.922 1.00 0.00 O ATOM 0 H GLY A 53 -11.612 3.425 -3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -13.999 1.719 -2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -12.641 1.133 -3.677 1.00 0.00 H new ATOM 771 N PHE A 54 -12.360 0.092 -1.253 1.00 0.00 N ATOM 772 CA PHE A 54 -11.742 -0.449 -0.049 1.00 0.00 C ATOM 773 C PHE A 54 -10.840 -1.633 -0.385 1.00 0.00 C ATOM 774 O PHE A 54 -11.282 -2.615 -0.982 1.00 0.00 O ATOM 775 CB PHE A 54 -12.817 -0.880 0.952 1.00 0.00 C ATOM 776 CG PHE A 54 -13.743 0.232 1.352 1.00 0.00 C ATOM 777 CD1 PHE A 54 -13.291 1.279 2.140 1.00 0.00 C ATOM 778 CD2 PHE A 54 -15.066 0.232 0.941 1.00 0.00 C ATOM 779 CE1 PHE A 54 -14.141 2.303 2.510 1.00 0.00 C ATOM 780 CE2 PHE A 54 -15.922 1.253 1.309 1.00 0.00 C ATOM 781 CZ PHE A 54 -15.458 2.291 2.093 1.00 0.00 C ATOM 0 H PHE A 54 -12.892 -0.588 -1.796 1.00 0.00 H new ATOM 0 HA PHE A 54 -11.131 0.335 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.402 -1.691 0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -12.333 -1.278 1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.262 1.294 2.468 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.433 -0.576 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.776 3.112 3.125 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.952 1.239 0.984 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.124 3.092 2.380 1.00 0.00 H new ATOM 791 N VAL A 55 -9.573 -1.533 0.003 1.00 0.00 N ATOM 792 CA VAL A 55 -8.608 -2.594 -0.256 1.00 0.00 C ATOM 793 C VAL A 55 -7.700 -2.818 0.948 1.00 0.00 C ATOM 794 O VAL A 55 -7.428 -1.907 1.730 1.00 0.00 O ATOM 795 CB VAL A 55 -7.739 -2.275 -1.487 1.00 0.00 C ATOM 796 CG1 VAL A 55 -8.612 -2.029 -2.708 1.00 0.00 C ATOM 797 CG2 VAL A 55 -6.844 -1.076 -1.211 1.00 0.00 C ATOM 0 H VAL A 55 -9.191 -0.727 0.498 1.00 0.00 H new ATOM 0 HA VAL A 55 -9.181 -3.501 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 55 -7.102 -3.135 -1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.980 -1.805 -3.568 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.206 -2.919 -2.916 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.276 -1.186 -2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.237 -0.865 -2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.460 -0.208 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.192 -1.295 -0.365 1.00 0.00 H new ATOM 807 N PRO A 56 -7.219 -4.060 1.104 1.00 0.00 N ATOM 808 CA PRO A 56 -6.333 -4.433 2.210 1.00 0.00 C ATOM 809 C PRO A 56 -4.948 -3.807 2.081 1.00 0.00 C ATOM 810 O PRO A 56 -4.333 -3.851 1.017 1.00 0.00 O ATOM 811 CB PRO A 56 -6.244 -5.957 2.095 1.00 0.00 C ATOM 812 CG PRO A 56 -6.523 -6.246 0.661 1.00 0.00 C ATOM 813 CD PRO A 56 -7.501 -5.196 0.210 1.00 0.00 C ATOM 0 HA PRO A 56 -6.713 -4.086 3.171 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.258 -6.319 2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.969 -6.446 2.746 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.608 -6.207 0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.939 -7.246 0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -7.351 -4.930 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -8.531 -5.538 0.308 1.00 0.00 H new ATOM 821 N GLY A 57 -4.463 -3.225 3.174 1.00 0.00 N ATOM 822 CA GLY A 57 -3.154 -2.598 3.161 1.00 0.00 C ATOM 823 C GLY A 57 -2.046 -3.577 2.823 1.00 0.00 C ATOM 824 O GLY A 57 -1.090 -3.228 2.131 1.00 0.00 O ATOM 0 H GLY A 57 -4.953 -3.177 4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.151 -1.785 2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.957 -2.154 4.137 1.00 0.00 H new ATOM 828 N SER A 58 -2.174 -4.805 3.315 1.00 0.00 N ATOM 829 CA SER A 58 -1.173 -5.836 3.066 1.00 0.00 C ATOM 830 C SER A 58 -0.676 -5.774 1.625 1.00 0.00 C ATOM 831 O SER A 58 0.444 -6.187 1.324 1.00 0.00 O ATOM 832 CB SER A 58 -1.752 -7.221 3.358 1.00 0.00 C ATOM 833 OG SER A 58 -1.729 -7.501 4.747 1.00 0.00 O ATOM 0 H SER A 58 -2.961 -5.110 3.888 1.00 0.00 H new ATOM 0 HA SER A 58 -0.329 -5.655 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 58 -2.777 -7.275 2.990 1.00 0.00 H new ATOM 0 HB3 SER A 58 -1.180 -7.978 2.822 1.00 0.00 H new ATOM 0 HG SER A 58 -2.106 -8.391 4.908 1.00 0.00 H new ATOM 839 N TYR A 59 -1.518 -5.255 0.737 1.00 0.00 N ATOM 840 CA TYR A 59 -1.166 -5.140 -0.673 1.00 0.00 C ATOM 841 C TYR A 59 -0.674 -3.734 -1.000 1.00 0.00 C ATOM 842 O TYR A 59 -0.926 -3.211 -2.086 1.00 0.00 O ATOM 843 CB TYR A 59 -2.371 -5.488 -1.550 1.00 0.00 C ATOM 844 CG TYR A 59 -2.747 -6.952 -1.509 1.00 0.00 C ATOM 845 CD1 TYR A 59 -3.161 -7.550 -0.325 1.00 0.00 C ATOM 846 CD2 TYR A 59 -2.690 -7.736 -2.655 1.00 0.00 C ATOM 847 CE1 TYR A 59 -3.506 -8.887 -0.283 1.00 0.00 C ATOM 848 CE2 TYR A 59 -3.034 -9.074 -2.622 1.00 0.00 C ATOM 849 CZ TYR A 59 -3.441 -9.645 -1.434 1.00 0.00 C ATOM 850 OH TYR A 59 -3.784 -10.977 -1.397 1.00 0.00 O ATOM 0 H TYR A 59 -2.448 -4.908 0.969 1.00 0.00 H new ATOM 0 HA TYR A 59 -0.359 -5.843 -0.878 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.226 -4.893 -1.230 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.154 -5.206 -2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.214 -6.960 0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.372 -7.292 -3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -3.825 -9.336 0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.984 -9.670 -3.522 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.684 -11.365 -2.291 1.00 0.00 H new ATOM 860 N LEU A 60 0.030 -3.126 -0.051 1.00 0.00 N ATOM 861 CA LEU A 60 0.559 -1.779 -0.236 1.00 0.00 C ATOM 862 C LEU A 60 1.962 -1.660 0.352 1.00 0.00 C ATOM 863 O LEU A 60 2.333 -2.413 1.251 1.00 0.00 O ATOM 864 CB LEU A 60 -0.368 -0.751 0.414 1.00 0.00 C ATOM 865 CG LEU A 60 -1.725 -0.549 -0.261 1.00 0.00 C ATOM 866 CD1 LEU A 60 -2.544 0.491 0.487 1.00 0.00 C ATOM 867 CD2 LEU A 60 -1.541 -0.141 -1.716 1.00 0.00 C ATOM 0 H LEU A 60 0.248 -3.544 0.854 1.00 0.00 H new ATOM 0 HA LEU A 60 0.615 -1.581 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.540 -1.049 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.148 0.209 0.441 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.267 -1.495 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.506 0.621 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.706 0.158 1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.008 1.440 0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.517 -0.002 -2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -0.979 0.792 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.995 -0.921 -2.246 1.00 0.00 H new ATOM 879 N GLU A 61 2.734 -0.707 -0.161 1.00 0.00 N ATOM 880 CA GLU A 61 4.095 -0.489 0.315 1.00 0.00 C ATOM 881 C GLU A 61 4.407 1.002 0.407 1.00 0.00 C ATOM 882 O GLU A 61 4.258 1.740 -0.567 1.00 0.00 O ATOM 883 CB GLU A 61 5.100 -1.176 -0.612 1.00 0.00 C ATOM 884 CG GLU A 61 6.549 -0.883 -0.263 1.00 0.00 C ATOM 885 CD GLU A 61 6.917 -1.342 1.135 1.00 0.00 C ATOM 886 OE1 GLU A 61 6.263 -0.890 2.098 1.00 0.00 O ATOM 887 OE2 GLU A 61 7.857 -2.153 1.266 1.00 0.00 O ATOM 0 H GLU A 61 2.441 -0.074 -0.905 1.00 0.00 H new ATOM 0 HA GLU A 61 4.177 -0.922 1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 61 4.937 -2.253 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.911 -0.859 -1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.200 -1.375 -0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 61 6.730 0.188 -0.349 1.00 0.00 H new ATOM 894 N LYS A 62 4.840 1.438 1.584 1.00 0.00 N ATOM 895 CA LYS A 62 5.175 2.840 1.806 1.00 0.00 C ATOM 896 C LYS A 62 6.520 3.185 1.175 1.00 0.00 C ATOM 897 O LYS A 62 7.572 2.776 1.669 1.00 0.00 O ATOM 898 CB LYS A 62 5.208 3.147 3.304 1.00 0.00 C ATOM 899 CG LYS A 62 5.544 4.595 3.621 1.00 0.00 C ATOM 900 CD LYS A 62 6.169 4.733 4.999 1.00 0.00 C ATOM 901 CE LYS A 62 5.108 4.846 6.083 1.00 0.00 C ATOM 902 NZ LYS A 62 4.570 6.231 6.191 1.00 0.00 N ATOM 0 H LYS A 62 4.968 0.840 2.401 1.00 0.00 H new ATOM 0 HA LYS A 62 4.405 3.450 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.238 2.905 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.942 2.499 3.783 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.230 4.983 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.638 5.200 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.805 3.871 5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.810 5.614 5.022 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.293 4.156 5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.534 4.546 7.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.850 6.266 6.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.343 6.887 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.141 6.508 5.285 1.00 0.00 H new ATOM 916 N LEU A 63 6.480 3.940 0.082 1.00 0.00 N ATOM 917 CA LEU A 63 7.697 4.341 -0.615 1.00 0.00 C ATOM 918 C LEU A 63 8.578 5.207 0.280 1.00 0.00 C ATOM 919 O LEU A 63 8.174 6.289 0.706 1.00 0.00 O ATOM 920 CB LEU A 63 7.347 5.102 -1.895 1.00 0.00 C ATOM 921 CG LEU A 63 6.693 4.281 -3.007 1.00 0.00 C ATOM 922 CD1 LEU A 63 5.183 4.244 -2.826 1.00 0.00 C ATOM 923 CD2 LEU A 63 7.054 4.847 -4.372 1.00 0.00 C ATOM 0 H LEU A 63 5.618 4.286 -0.340 1.00 0.00 H new ATOM 0 HA LEU A 63 8.251 3.439 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.678 5.922 -1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.260 5.549 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 63 7.071 3.260 -2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.735 3.655 -3.627 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.943 3.791 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.788 5.259 -2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.580 4.250 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 63 6.706 5.877 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.136 4.820 -4.503 1.00 0.00 H new ATOM 935 N SER A 64 9.784 4.724 0.560 1.00 0.00 N ATOM 936 CA SER A 64 10.722 5.453 1.406 1.00 0.00 C ATOM 937 C SER A 64 11.495 6.487 0.593 1.00 0.00 C ATOM 938 O SER A 64 11.493 6.455 -0.636 1.00 0.00 O ATOM 939 CB SER A 64 11.696 4.483 2.077 1.00 0.00 C ATOM 940 OG SER A 64 12.507 3.829 1.117 1.00 0.00 O ATOM 0 H SER A 64 10.135 3.831 0.214 1.00 0.00 H new ATOM 0 HA SER A 64 10.151 5.973 2.175 1.00 0.00 H new ATOM 0 HB2 SER A 64 12.327 5.025 2.782 1.00 0.00 H new ATOM 0 HB3 SER A 64 11.139 3.743 2.652 1.00 0.00 H new ATOM 0 HG SER A 64 13.122 3.216 1.571 1.00 0.00 H new ATOM 946 N GLY A 65 12.157 7.405 1.292 1.00 0.00 N ATOM 947 CA GLY A 65 12.925 8.437 0.621 1.00 0.00 C ATOM 948 C GLY A 65 12.820 9.781 1.313 1.00 0.00 C ATOM 949 O GLY A 65 12.017 10.635 0.939 1.00 0.00 O ATOM 0 H GLY A 65 12.175 7.452 2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 65 13.972 8.136 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 65 12.577 8.533 -0.408 1.00 0.00 H new ATOM 953 N PRO A 66 13.647 9.983 2.350 1.00 0.00 N ATOM 954 CA PRO A 66 13.662 11.230 3.119 1.00 0.00 C ATOM 955 C PRO A 66 14.225 12.399 2.317 1.00 0.00 C ATOM 956 O PRO A 66 14.356 13.510 2.831 1.00 0.00 O ATOM 957 CB PRO A 66 14.575 10.906 4.304 1.00 0.00 C ATOM 958 CG PRO A 66 15.461 9.814 3.811 1.00 0.00 C ATOM 959 CD PRO A 66 14.631 9.008 2.851 1.00 0.00 C ATOM 0 HA PRO A 66 12.659 11.541 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 66 15.153 11.778 4.608 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.999 10.587 5.172 1.00 0.00 H new ATOM 0 HG2 PRO A 66 16.344 10.221 3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 66 15.814 9.195 4.636 1.00 0.00 H new ATOM 0 HD2 PRO A 66 15.236 8.597 2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 66 14.147 8.167 3.347 1.00 0.00 H new ATOM 967 N SER A 67 14.555 12.141 1.056 1.00 0.00 N ATOM 968 CA SER A 67 15.107 13.171 0.184 1.00 0.00 C ATOM 969 C SER A 67 14.070 13.630 -0.837 1.00 0.00 C ATOM 970 O SER A 67 13.909 13.018 -1.893 1.00 0.00 O ATOM 971 CB SER A 67 16.351 12.647 -0.535 1.00 0.00 C ATOM 972 OG SER A 67 16.055 11.480 -1.283 1.00 0.00 O ATOM 0 H SER A 67 14.450 11.227 0.615 1.00 0.00 H new ATOM 0 HA SER A 67 15.386 14.025 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 67 16.743 13.418 -1.198 1.00 0.00 H new ATOM 0 HB3 SER A 67 17.131 12.427 0.194 1.00 0.00 H new ATOM 0 HG SER A 67 15.206 11.602 -1.757 1.00 0.00 H new ATOM 978 N SER A 68 13.370 14.713 -0.514 1.00 0.00 N ATOM 979 CA SER A 68 12.346 15.254 -1.401 1.00 0.00 C ATOM 980 C SER A 68 12.794 16.583 -2.001 1.00 0.00 C ATOM 981 O SER A 68 12.780 17.615 -1.331 1.00 0.00 O ATOM 982 CB SER A 68 11.031 15.441 -0.642 1.00 0.00 C ATOM 983 OG SER A 68 9.929 15.478 -1.532 1.00 0.00 O ATOM 0 H SER A 68 13.493 15.233 0.355 1.00 0.00 H new ATOM 0 HA SER A 68 12.191 14.543 -2.213 1.00 0.00 H new ATOM 0 HB2 SER A 68 10.900 14.627 0.070 1.00 0.00 H new ATOM 0 HB3 SER A 68 11.068 16.366 -0.066 1.00 0.00 H new ATOM 0 HG SER A 68 9.101 15.597 -1.022 1.00 0.00 H new ATOM 989 N GLY A 69 13.191 16.549 -3.269 1.00 0.00 N ATOM 990 CA GLY A 69 13.638 17.757 -3.939 1.00 0.00 C ATOM 991 C GLY A 69 15.043 18.157 -3.537 1.00 0.00 C ATOM 992 O GLY A 69 15.230 18.963 -2.626 1.00 0.00 O ATOM 0 H GLY A 69 13.211 15.707 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 69 13.602 17.605 -5.018 1.00 0.00 H new ATOM 0 HA3 GLY A 69 12.952 18.572 -3.708 1.00 0.00 H new TER 996 GLY A 69