USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 29 THR OG1 : rot 92:sc= 1.17 USER MOD Set 1.2: A 31 THR OG1 : rot -6:sc= 1.33 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 5:sc= 0.572 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.436) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.997 K(o=-1,f=-6.4!) USER MOD Single : A 27 HIS : no HE2:sc= -0.0975 X(o=-0.097,f=-0.49) USER MOD Single : A 30 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.014) USER MOD Single : A 32 THR OG1 : rot 30:sc= 0.524 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0286 USER MOD Single : A 36 HIS : no HE2:sc= -3.01! C(o=-3!,f=-6!) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.325 -5.612 -6.391 1.00 0.00 N ATOM 2 CA GLY A 1 -11.819 -6.936 -6.082 1.00 0.00 C ATOM 3 C GLY A 1 -11.686 -7.808 -7.316 1.00 0.00 C ATOM 4 O GLY A 1 -12.564 -7.811 -8.179 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.398 -5.055 -5.516 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.676 -5.137 -7.050 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.265 -5.693 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.847 -6.846 -5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.487 -7.420 -5.369 1.00 0.00 H new ATOM 8 N SER A 2 -10.586 -8.548 -7.400 1.00 0.00 N ATOM 9 CA SER A 2 -10.338 -9.423 -8.540 1.00 0.00 C ATOM 10 C SER A 2 -9.371 -10.542 -8.165 1.00 0.00 C ATOM 11 O SER A 2 -8.865 -10.591 -7.045 1.00 0.00 O ATOM 12 CB SER A 2 -9.777 -8.620 -9.714 1.00 0.00 C ATOM 13 OG SER A 2 -10.745 -7.720 -10.226 1.00 0.00 O ATOM 0 H SER A 2 -9.852 -8.559 -6.692 1.00 0.00 H new ATOM 0 HA SER A 2 -11.287 -9.870 -8.837 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.896 -8.066 -9.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.455 -9.300 -10.503 1.00 0.00 H new ATOM 0 HG SER A 2 -11.548 -7.749 -9.665 1.00 0.00 H new ATOM 19 N SER A 3 -9.120 -11.440 -9.113 1.00 0.00 N ATOM 20 CA SER A 3 -8.216 -12.561 -8.883 1.00 0.00 C ATOM 21 C SER A 3 -6.777 -12.174 -9.208 1.00 0.00 C ATOM 22 O SER A 3 -5.889 -12.273 -8.362 1.00 0.00 O ATOM 23 CB SER A 3 -8.637 -13.764 -9.730 1.00 0.00 C ATOM 24 OG SER A 3 -9.926 -14.222 -9.360 1.00 0.00 O ATOM 0 H SER A 3 -9.530 -11.413 -10.047 1.00 0.00 H new ATOM 0 HA SER A 3 -8.271 -12.831 -7.828 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.634 -13.489 -10.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.913 -14.569 -9.609 1.00 0.00 H new ATOM 0 HG SER A 3 -10.173 -14.990 -9.917 1.00 0.00 H new ATOM 30 N GLY A 4 -6.553 -11.733 -10.443 1.00 0.00 N ATOM 31 CA GLY A 4 -5.220 -11.338 -10.859 1.00 0.00 C ATOM 32 C GLY A 4 -4.642 -10.241 -9.988 1.00 0.00 C ATOM 33 O GLY A 4 -5.248 -9.182 -9.827 1.00 0.00 O ATOM 0 H GLY A 4 -7.271 -11.642 -11.162 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.561 -12.206 -10.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.252 -10.997 -11.894 1.00 0.00 H new ATOM 37 N SER A 5 -3.466 -10.495 -9.422 1.00 0.00 N ATOM 38 CA SER A 5 -2.808 -9.522 -8.558 1.00 0.00 C ATOM 39 C SER A 5 -1.955 -8.558 -9.376 1.00 0.00 C ATOM 40 O SER A 5 -1.356 -8.941 -10.381 1.00 0.00 O ATOM 41 CB SER A 5 -1.939 -10.236 -7.521 1.00 0.00 C ATOM 42 OG SER A 5 -1.117 -9.316 -6.824 1.00 0.00 O ATOM 0 H SER A 5 -2.950 -11.366 -9.546 1.00 0.00 H new ATOM 0 HA SER A 5 -3.579 -8.949 -8.043 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.575 -10.769 -6.814 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.317 -10.982 -8.015 1.00 0.00 H new ATOM 0 HG SER A 5 -0.573 -9.797 -6.166 1.00 0.00 H new ATOM 48 N SER A 6 -1.906 -7.304 -8.938 1.00 0.00 N ATOM 49 CA SER A 6 -1.130 -6.282 -9.631 1.00 0.00 C ATOM 50 C SER A 6 -0.582 -5.254 -8.645 1.00 0.00 C ATOM 51 O SER A 6 -1.321 -4.703 -7.831 1.00 0.00 O ATOM 52 CB SER A 6 -1.991 -5.585 -10.686 1.00 0.00 C ATOM 53 OG SER A 6 -1.200 -5.118 -11.764 1.00 0.00 O ATOM 0 H SER A 6 -2.394 -6.971 -8.107 1.00 0.00 H new ATOM 0 HA SER A 6 -0.290 -6.771 -10.124 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.746 -6.277 -11.058 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.522 -4.748 -10.232 1.00 0.00 H new ATOM 0 HG SER A 6 -1.775 -4.678 -12.425 1.00 0.00 H new ATOM 59 N GLY A 7 0.721 -5.002 -8.726 1.00 0.00 N ATOM 60 CA GLY A 7 1.347 -4.042 -7.836 1.00 0.00 C ATOM 61 C GLY A 7 1.955 -2.871 -8.582 1.00 0.00 C ATOM 62 O GLY A 7 1.845 -2.779 -9.805 1.00 0.00 O ATOM 0 H GLY A 7 1.354 -5.445 -9.392 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.607 -3.672 -7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.123 -4.541 -7.256 1.00 0.00 H new ATOM 66 N LEU A 8 2.598 -1.971 -7.845 1.00 0.00 N ATOM 67 CA LEU A 8 3.225 -0.798 -8.444 1.00 0.00 C ATOM 68 C LEU A 8 4.613 -1.137 -8.980 1.00 0.00 C ATOM 69 O LEU A 8 5.257 -2.091 -8.545 1.00 0.00 O ATOM 70 CB LEU A 8 3.324 0.332 -7.418 1.00 0.00 C ATOM 71 CG LEU A 8 2.029 1.093 -7.131 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.219 2.048 -5.963 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.570 1.849 -8.370 1.00 0.00 C ATOM 0 H LEU A 8 2.699 -2.031 -6.832 1.00 0.00 H new ATOM 0 HA LEU A 8 2.604 -0.470 -9.277 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.691 -0.086 -6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.072 1.045 -7.764 1.00 0.00 H new ATOM 0 HG LEU A 8 1.258 0.371 -6.862 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.287 2.581 -5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.502 1.484 -5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.004 2.765 -6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.647 2.385 -8.148 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.340 2.560 -8.668 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.394 1.144 -9.182 1.00 0.00 H new ATOM 85 N PRO A 9 5.085 -0.336 -9.946 1.00 0.00 N ATOM 86 CA PRO A 9 6.402 -0.529 -10.561 1.00 0.00 C ATOM 87 C PRO A 9 7.543 -0.207 -9.601 1.00 0.00 C ATOM 88 O PRO A 9 7.471 0.756 -8.837 1.00 0.00 O ATOM 89 CB PRO A 9 6.395 0.457 -11.732 1.00 0.00 C ATOM 90 CG PRO A 9 5.425 1.514 -11.332 1.00 0.00 C ATOM 91 CD PRO A 9 4.371 0.820 -10.513 1.00 0.00 C ATOM 0 HA PRO A 9 6.565 -1.565 -10.859 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.387 0.875 -11.904 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.090 -0.030 -12.658 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.917 2.296 -10.754 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.987 1.993 -12.207 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.976 1.470 -9.733 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.526 0.509 -11.127 1.00 0.00 H new ATOM 99 N TYR A 10 8.593 -1.019 -9.645 1.00 0.00 N ATOM 100 CA TYR A 10 9.748 -0.821 -8.777 1.00 0.00 C ATOM 101 C TYR A 10 10.023 0.665 -8.566 1.00 0.00 C ATOM 102 O TYR A 10 10.003 1.452 -9.510 1.00 0.00 O ATOM 103 CB TYR A 10 10.983 -1.500 -9.374 1.00 0.00 C ATOM 104 CG TYR A 10 12.281 -1.071 -8.727 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.463 -1.177 -7.354 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.324 -0.561 -9.490 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.647 -0.786 -6.759 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.512 -0.169 -8.903 1.00 0.00 C ATOM 109 CZ TYR A 10 14.669 -0.284 -7.538 1.00 0.00 C ATOM 110 OH TYR A 10 15.850 0.107 -6.950 1.00 0.00 O ATOM 0 H TYR A 10 8.668 -1.820 -10.272 1.00 0.00 H new ATOM 0 HA TYR A 10 9.525 -1.271 -7.810 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.877 -2.580 -9.275 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.028 -1.280 -10.441 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.666 -1.572 -6.741 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.204 -0.469 -10.559 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.772 -0.873 -5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.313 0.225 -9.510 1.00 0.00 H new ATOM 0 HH TYR A 10 16.465 0.436 -7.638 1.00 0.00 H new ATOM 120 N GLY A 11 10.281 1.040 -7.316 1.00 0.00 N ATOM 121 CA GLY A 11 10.557 2.430 -7.001 1.00 0.00 C ATOM 122 C GLY A 11 9.362 3.134 -6.390 1.00 0.00 C ATOM 123 O GLY A 11 9.512 3.950 -5.481 1.00 0.00 O ATOM 0 H GLY A 11 10.304 0.407 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.398 2.483 -6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.857 2.952 -7.909 1.00 0.00 H new ATOM 127 N TRP A 12 8.172 2.821 -6.892 1.00 0.00 N ATOM 128 CA TRP A 12 6.947 3.431 -6.390 1.00 0.00 C ATOM 129 C TRP A 12 6.332 2.586 -5.280 1.00 0.00 C ATOM 130 O TRP A 12 6.583 1.385 -5.192 1.00 0.00 O ATOM 131 CB TRP A 12 5.940 3.611 -7.527 1.00 0.00 C ATOM 132 CG TRP A 12 6.363 4.633 -8.539 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.053 4.404 -9.696 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.126 6.044 -8.483 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.258 5.588 -10.362 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.699 6.609 -9.640 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.483 6.885 -7.570 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.648 7.975 -9.904 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.435 8.240 -7.834 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.013 8.775 -8.993 1.00 0.00 C ATOM 0 H TRP A 12 8.030 2.149 -7.646 1.00 0.00 H new ATOM 0 HA TRP A 12 7.200 4.408 -5.979 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.793 2.654 -8.027 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.977 3.903 -7.107 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.388 3.435 -10.037 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.748 5.690 -11.251 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.032 6.483 -6.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.094 8.389 -10.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.943 8.899 -7.134 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.956 9.839 -9.171 1.00 0.00 H new ATOM 151 N GLU A 13 5.527 3.222 -4.435 1.00 0.00 N ATOM 152 CA GLU A 13 4.877 2.526 -3.330 1.00 0.00 C ATOM 153 C GLU A 13 3.627 3.273 -2.876 1.00 0.00 C ATOM 154 O GLU A 13 3.674 4.470 -2.595 1.00 0.00 O ATOM 155 CB GLU A 13 5.846 2.372 -2.156 1.00 0.00 C ATOM 156 CG GLU A 13 5.244 1.652 -0.960 1.00 0.00 C ATOM 157 CD GLU A 13 5.374 0.145 -1.060 1.00 0.00 C ATOM 158 OE1 GLU A 13 4.908 -0.426 -2.068 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.943 -0.464 -0.129 1.00 0.00 O ATOM 0 H GLU A 13 5.309 4.217 -4.494 1.00 0.00 H new ATOM 0 HA GLU A 13 4.581 1.537 -3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.727 1.826 -2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.184 3.360 -1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.735 1.996 -0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.190 1.917 -0.874 1.00 0.00 H new ATOM 166 N GLU A 14 2.508 2.557 -2.809 1.00 0.00 N ATOM 167 CA GLU A 14 1.245 3.153 -2.391 1.00 0.00 C ATOM 168 C GLU A 14 1.204 3.337 -0.876 1.00 0.00 C ATOM 169 O GLU A 14 1.181 2.364 -0.123 1.00 0.00 O ATOM 170 CB GLU A 14 0.071 2.281 -2.841 1.00 0.00 C ATOM 171 CG GLU A 14 -0.463 2.642 -4.217 1.00 0.00 C ATOM 172 CD GLU A 14 -1.048 1.449 -4.948 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.547 0.525 -4.272 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.006 1.440 -6.196 1.00 0.00 O ATOM 0 H GLU A 14 2.451 1.565 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 14 1.162 4.133 -2.861 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.385 1.237 -2.845 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.736 2.368 -2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.228 3.412 -4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.342 3.070 -4.814 1.00 0.00 H new ATOM 181 N ALA A 15 1.197 4.591 -0.439 1.00 0.00 N ATOM 182 CA ALA A 15 1.158 4.904 0.984 1.00 0.00 C ATOM 183 C ALA A 15 -0.048 5.773 1.323 1.00 0.00 C ATOM 184 O ALA A 15 -0.332 6.754 0.635 1.00 0.00 O ATOM 185 CB ALA A 15 2.445 5.596 1.408 1.00 0.00 C ATOM 0 H ALA A 15 1.218 5.407 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 15 1.064 3.967 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.402 5.824 2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.293 4.940 1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.564 6.521 0.844 1.00 0.00 H new ATOM 191 N TYR A 16 -0.756 5.405 2.385 1.00 0.00 N ATOM 192 CA TYR A 16 -1.935 6.150 2.813 1.00 0.00 C ATOM 193 C TYR A 16 -1.636 6.973 4.062 1.00 0.00 C ATOM 194 O TYR A 16 -0.698 6.680 4.804 1.00 0.00 O ATOM 195 CB TYR A 16 -3.097 5.193 3.085 1.00 0.00 C ATOM 196 CG TYR A 16 -3.435 4.302 1.911 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.546 3.328 1.474 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.645 4.434 1.240 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.851 2.512 0.402 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.959 3.622 0.168 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.058 2.663 -0.248 1.00 0.00 C ATOM 202 OH TYR A 16 -4.366 1.851 -1.316 1.00 0.00 O ATOM 0 H TYR A 16 -0.535 4.596 2.965 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.214 6.832 2.010 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.850 4.570 3.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.979 5.773 3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.600 3.207 1.981 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.352 5.184 1.562 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.148 1.760 0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.904 3.737 -0.342 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.253 2.086 -1.660 1.00 0.00 H new ATOM 212 N THR A 17 -2.441 8.006 4.289 1.00 0.00 N ATOM 213 CA THR A 17 -2.264 8.873 5.447 1.00 0.00 C ATOM 214 C THR A 17 -3.203 8.475 6.580 1.00 0.00 C ATOM 215 O THR A 17 -4.174 7.750 6.369 1.00 0.00 O ATOM 216 CB THR A 17 -2.510 10.350 5.086 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.861 10.528 4.645 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.551 10.808 3.998 1.00 0.00 C ATOM 0 H THR A 17 -3.222 8.263 3.686 1.00 0.00 H new ATOM 0 HA THR A 17 -1.232 8.755 5.776 1.00 0.00 H new ATOM 0 HB THR A 17 -2.337 10.953 5.977 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.010 11.470 4.419 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.744 11.854 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.525 10.699 4.348 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.696 10.200 3.105 1.00 0.00 H new ATOM 226 N ALA A 18 -2.908 8.956 7.784 1.00 0.00 N ATOM 227 CA ALA A 18 -3.728 8.652 8.950 1.00 0.00 C ATOM 228 C ALA A 18 -5.207 8.882 8.656 1.00 0.00 C ATOM 229 O ALA A 18 -6.075 8.280 9.287 1.00 0.00 O ATOM 230 CB ALA A 18 -3.287 9.494 10.138 1.00 0.00 C ATOM 0 H ALA A 18 -2.107 9.558 7.977 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.593 7.598 9.195 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.908 9.257 11.002 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.244 9.278 10.370 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.393 10.551 9.894 1.00 0.00 H new ATOM 236 N ASP A 19 -5.485 9.756 7.695 1.00 0.00 N ATOM 237 CA ASP A 19 -6.859 10.064 7.317 1.00 0.00 C ATOM 238 C ASP A 19 -7.451 8.949 6.460 1.00 0.00 C ATOM 239 O ASP A 19 -8.589 8.531 6.667 1.00 0.00 O ATOM 240 CB ASP A 19 -6.917 11.392 6.559 1.00 0.00 C ATOM 241 CG ASP A 19 -8.325 11.752 6.128 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.272 11.446 6.882 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.479 12.338 5.036 1.00 0.00 O ATOM 0 H ASP A 19 -4.777 10.263 7.164 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.450 10.149 8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.520 12.186 7.192 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.275 11.334 5.680 1.00 0.00 H new ATOM 248 N GLY A 20 -6.669 8.473 5.496 1.00 0.00 N ATOM 249 CA GLY A 20 -7.134 7.412 4.622 1.00 0.00 C ATOM 250 C GLY A 20 -6.754 7.646 3.173 1.00 0.00 C ATOM 251 O GLY A 20 -6.714 6.709 2.375 1.00 0.00 O ATOM 0 H GLY A 20 -5.723 8.803 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.716 6.462 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.218 7.329 4.701 1.00 0.00 H new ATOM 255 N ILE A 21 -6.476 8.900 2.832 1.00 0.00 N ATOM 256 CA ILE A 21 -6.099 9.255 1.469 1.00 0.00 C ATOM 257 C ILE A 21 -4.960 8.373 0.967 1.00 0.00 C ATOM 258 O ILE A 21 -4.220 7.786 1.757 1.00 0.00 O ATOM 259 CB ILE A 21 -5.673 10.731 1.369 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.845 11.648 1.725 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.157 11.040 -0.028 1.00 0.00 C ATOM 262 CD1 ILE A 21 -7.967 11.616 0.710 1.00 0.00 C ATOM 0 H ILE A 21 -6.505 9.687 3.480 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.980 9.097 0.846 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.867 10.910 2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.239 11.359 2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.480 12.671 1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.860 12.087 -0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.297 10.407 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.944 10.848 -0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.763 12.289 1.027 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.588 11.934 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.359 10.602 0.633 1.00 0.00 H new ATOM 274 N LYS A 22 -4.823 8.287 -0.351 1.00 0.00 N ATOM 275 CA LYS A 22 -3.772 7.480 -0.961 1.00 0.00 C ATOM 276 C LYS A 22 -2.883 8.334 -1.859 1.00 0.00 C ATOM 277 O LYS A 22 -3.374 9.143 -2.647 1.00 0.00 O ATOM 278 CB LYS A 22 -4.385 6.336 -1.771 1.00 0.00 C ATOM 279 CG LYS A 22 -3.395 5.647 -2.696 1.00 0.00 C ATOM 280 CD LYS A 22 -3.370 6.297 -4.069 1.00 0.00 C ATOM 281 CE LYS A 22 -4.581 5.895 -4.898 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.976 6.963 -5.856 1.00 0.00 N ATOM 0 H LYS A 22 -5.427 8.767 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.158 7.063 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.802 5.599 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.213 6.725 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.398 5.684 -2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.660 4.594 -2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.347 7.381 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.458 6.010 -4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.358 4.980 -5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.418 5.674 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.982 6.857 -6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.821 7.895 -5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.402 6.884 -6.720 1.00 0.00 H new ATOM 296 N TYR A 23 -1.573 8.148 -1.736 1.00 0.00 N ATOM 297 CA TYR A 23 -0.616 8.902 -2.537 1.00 0.00 C ATOM 298 C TYR A 23 0.508 7.999 -3.036 1.00 0.00 C ATOM 299 O TYR A 23 0.736 6.916 -2.496 1.00 0.00 O ATOM 300 CB TYR A 23 -0.033 10.056 -1.719 1.00 0.00 C ATOM 301 CG TYR A 23 0.783 9.603 -0.529 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.168 9.254 0.667 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.168 9.526 -0.601 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.909 8.841 1.757 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.917 9.112 0.484 1.00 0.00 C ATOM 306 CZ TYR A 23 2.284 8.771 1.660 1.00 0.00 C ATOM 307 OH TYR A 23 3.026 8.359 2.743 1.00 0.00 O ATOM 0 H TYR A 23 -1.150 7.482 -1.090 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.143 9.307 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.594 10.669 -2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.847 10.691 -1.370 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.908 9.307 0.746 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.668 9.794 -1.520 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.415 8.574 2.680 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.993 9.056 0.411 1.00 0.00 H new ATOM 0 HH TYR A 23 3.978 8.364 2.509 1.00 0.00 H new ATOM 317 N PHE A 24 1.208 8.452 -4.070 1.00 0.00 N ATOM 318 CA PHE A 24 2.308 7.687 -4.644 1.00 0.00 C ATOM 319 C PHE A 24 3.651 8.329 -4.308 1.00 0.00 C ATOM 320 O PHE A 24 3.847 9.527 -4.516 1.00 0.00 O ATOM 321 CB PHE A 24 2.146 7.579 -6.162 1.00 0.00 C ATOM 322 CG PHE A 24 0.875 6.899 -6.582 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.347 7.538 -6.447 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.902 5.619 -7.113 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.518 6.914 -6.833 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.266 4.990 -7.501 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.477 5.638 -7.362 1.00 0.00 C ATOM 0 H PHE A 24 1.033 9.346 -4.528 1.00 0.00 H new ATOM 0 HA PHE A 24 2.286 6.687 -4.212 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.174 8.579 -6.594 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.994 7.031 -6.572 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.385 8.536 -6.035 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.846 5.107 -7.225 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.464 7.423 -6.721 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.231 3.992 -7.913 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.391 5.149 -7.666 1.00 0.00 H new ATOM 337 N ILE A 25 4.571 7.524 -3.789 1.00 0.00 N ATOM 338 CA ILE A 25 5.895 8.013 -3.425 1.00 0.00 C ATOM 339 C ILE A 25 6.990 7.149 -4.042 1.00 0.00 C ATOM 340 O ILE A 25 6.908 5.922 -4.027 1.00 0.00 O ATOM 341 CB ILE A 25 6.083 8.046 -1.897 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.393 8.751 -1.537 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.063 6.634 -1.331 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.535 9.042 -0.059 1.00 0.00 C ATOM 0 H ILE A 25 4.424 6.530 -3.611 1.00 0.00 H new ATOM 0 HA ILE A 25 5.974 9.028 -3.815 1.00 0.00 H new ATOM 0 HB ILE A 25 5.258 8.606 -1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.230 8.132 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.457 9.687 -2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.197 6.673 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.107 6.163 -1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.870 6.052 -1.776 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.486 9.542 0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.718 9.687 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.503 8.107 0.501 1.00 0.00 H new ATOM 356 N ASN A 26 8.015 7.799 -4.584 1.00 0.00 N ATOM 357 CA ASN A 26 9.127 7.090 -5.206 1.00 0.00 C ATOM 358 C ASN A 26 10.374 7.160 -4.330 1.00 0.00 C ATOM 359 O ASN A 26 11.085 8.165 -4.324 1.00 0.00 O ATOM 360 CB ASN A 26 9.425 7.677 -6.587 1.00 0.00 C ATOM 361 CG ASN A 26 10.224 6.728 -7.458 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.131 6.045 -6.982 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.890 6.681 -8.743 1.00 0.00 N ATOM 0 H ASN A 26 8.098 8.815 -4.605 1.00 0.00 H new ATOM 0 HA ASN A 26 8.842 6.044 -5.318 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.487 7.921 -7.085 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.976 8.610 -6.471 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.392 6.061 -9.378 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.131 7.265 -9.094 1.00 0.00 H new ATOM 370 N HIS A 27 10.634 6.085 -3.593 1.00 0.00 N ATOM 371 CA HIS A 27 11.797 6.024 -2.714 1.00 0.00 C ATOM 372 C HIS A 27 13.078 6.327 -3.486 1.00 0.00 C ATOM 373 O HIS A 27 13.950 7.049 -3.003 1.00 0.00 O ATOM 374 CB HIS A 27 11.896 4.646 -2.059 1.00 0.00 C ATOM 375 CG HIS A 27 10.627 4.204 -1.398 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.103 4.825 -0.284 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.774 3.198 -1.702 1.00 0.00 C ATOM 378 CE1 HIS A 27 8.984 4.218 0.070 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.762 3.227 -0.775 1.00 0.00 N ATOM 0 H HIS A 27 10.056 5.245 -3.587 1.00 0.00 H new ATOM 0 HA HIS A 27 11.675 6.779 -1.937 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.176 3.913 -2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.695 4.662 -1.318 1.00 0.00 H new ATOM 0 HD1 HIS A 27 10.515 5.627 0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.872 2.502 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.357 4.486 0.908 1.00 0.00 H new ATOM 387 N VAL A 28 13.185 5.769 -4.688 1.00 0.00 N ATOM 388 CA VAL A 28 14.358 5.979 -5.527 1.00 0.00 C ATOM 389 C VAL A 28 14.787 7.443 -5.516 1.00 0.00 C ATOM 390 O VAL A 28 15.977 7.753 -5.459 1.00 0.00 O ATOM 391 CB VAL A 28 14.095 5.544 -6.981 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.351 5.706 -7.823 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.596 4.107 -7.024 1.00 0.00 C ATOM 0 H VAL A 28 12.473 5.168 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 28 15.157 5.365 -5.111 1.00 0.00 H new ATOM 0 HB VAL A 28 13.321 6.187 -7.400 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.145 5.394 -8.847 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.660 6.751 -7.818 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.149 5.089 -7.409 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.415 3.815 -8.059 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.346 3.448 -6.587 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.669 4.027 -6.457 1.00 0.00 H new ATOM 403 N THR A 29 13.808 8.340 -5.571 1.00 0.00 N ATOM 404 CA THR A 29 14.082 9.772 -5.568 1.00 0.00 C ATOM 405 C THR A 29 13.244 10.490 -4.517 1.00 0.00 C ATOM 406 O THR A 29 13.022 11.697 -4.607 1.00 0.00 O ATOM 407 CB THR A 29 13.804 10.400 -6.947 1.00 0.00 C ATOM 408 OG1 THR A 29 12.530 9.966 -7.435 1.00 0.00 O ATOM 409 CG2 THR A 29 14.890 10.021 -7.943 1.00 0.00 C ATOM 0 H THR A 29 12.818 8.100 -5.618 1.00 0.00 H new ATOM 0 HA THR A 29 15.139 9.891 -5.329 1.00 0.00 H new ATOM 0 HB THR A 29 13.799 11.484 -6.834 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.839 10.602 -7.156 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.672 10.476 -8.909 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.855 10.378 -7.583 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.922 8.937 -8.051 1.00 0.00 H new ATOM 417 N GLN A 30 12.783 9.741 -3.521 1.00 0.00 N ATOM 418 CA GLN A 30 11.969 10.308 -2.453 1.00 0.00 C ATOM 419 C GLN A 30 11.020 11.371 -2.997 1.00 0.00 C ATOM 420 O GLN A 30 10.912 12.466 -2.442 1.00 0.00 O ATOM 421 CB GLN A 30 12.862 10.912 -1.368 1.00 0.00 C ATOM 422 CG GLN A 30 13.776 9.898 -0.699 1.00 0.00 C ATOM 423 CD GLN A 30 13.041 9.009 0.284 1.00 0.00 C ATOM 424 OE1 GLN A 30 12.469 9.487 1.264 1.00 0.00 O ATOM 425 NE2 GLN A 30 13.051 7.706 0.026 1.00 0.00 N ATOM 0 H GLN A 30 12.959 8.740 -3.431 1.00 0.00 H new ATOM 0 HA GLN A 30 11.374 9.504 -2.019 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.470 11.702 -1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.233 11.378 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.245 9.278 -1.463 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.577 10.424 -0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.538 7.353 -0.798 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.572 7.059 0.652 1.00 0.00 H new ATOM 434 N THR A 31 10.333 11.042 -4.087 1.00 0.00 N ATOM 435 CA THR A 31 9.395 11.969 -4.707 1.00 0.00 C ATOM 436 C THR A 31 7.959 11.646 -4.310 1.00 0.00 C ATOM 437 O THR A 31 7.519 10.500 -4.409 1.00 0.00 O ATOM 438 CB THR A 31 9.509 11.941 -6.243 1.00 0.00 C ATOM 439 OG1 THR A 31 10.887 11.887 -6.630 1.00 0.00 O ATOM 440 CG2 THR A 31 8.852 13.167 -6.857 1.00 0.00 C ATOM 0 H THR A 31 10.409 10.141 -4.558 1.00 0.00 H new ATOM 0 HA THR A 31 9.653 12.966 -4.349 1.00 0.00 H new ATOM 0 HB THR A 31 8.994 11.052 -6.608 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.454 11.973 -5.835 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.945 13.125 -7.942 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.797 13.190 -6.584 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.342 14.067 -6.485 1.00 0.00 H new ATOM 448 N THR A 32 7.231 12.663 -3.859 1.00 0.00 N ATOM 449 CA THR A 32 5.844 12.486 -3.447 1.00 0.00 C ATOM 450 C THR A 32 4.887 13.120 -4.450 1.00 0.00 C ATOM 451 O THR A 32 4.863 14.339 -4.614 1.00 0.00 O ATOM 452 CB THR A 32 5.590 13.097 -2.055 1.00 0.00 C ATOM 453 OG1 THR A 32 5.949 14.483 -2.056 1.00 0.00 O ATOM 454 CG2 THR A 32 6.386 12.362 -0.988 1.00 0.00 C ATOM 0 H THR A 32 7.579 13.618 -3.770 1.00 0.00 H new ATOM 0 HA THR A 32 5.661 11.412 -3.404 1.00 0.00 H new ATOM 0 HB THR A 32 4.529 12.997 -1.827 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.822 14.853 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.190 12.811 -0.014 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.089 11.313 -0.970 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.450 12.434 -1.214 1.00 0.00 H new ATOM 462 N SER A 33 4.099 12.284 -5.118 1.00 0.00 N ATOM 463 CA SER A 33 3.141 12.762 -6.108 1.00 0.00 C ATOM 464 C SER A 33 1.886 11.895 -6.113 1.00 0.00 C ATOM 465 O SER A 33 1.928 10.722 -5.744 1.00 0.00 O ATOM 466 CB SER A 33 3.776 12.770 -7.500 1.00 0.00 C ATOM 467 OG SER A 33 5.049 13.392 -7.478 1.00 0.00 O ATOM 0 H SER A 33 4.105 11.272 -4.992 1.00 0.00 H new ATOM 0 HA SER A 33 2.856 13.780 -5.841 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.874 11.747 -7.864 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.123 13.295 -8.197 1.00 0.00 H new ATOM 0 HG SER A 33 5.433 13.382 -8.379 1.00 0.00 H new ATOM 473 N TRP A 34 0.772 12.482 -6.535 1.00 0.00 N ATOM 474 CA TRP A 34 -0.497 11.764 -6.588 1.00 0.00 C ATOM 475 C TRP A 34 -0.883 11.449 -8.029 1.00 0.00 C ATOM 476 O TRP A 34 -1.483 12.277 -8.715 1.00 0.00 O ATOM 477 CB TRP A 34 -1.600 12.585 -5.919 1.00 0.00 C ATOM 478 CG TRP A 34 -1.098 13.469 -4.817 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.286 14.559 -4.947 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.372 13.335 -3.419 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.040 15.112 -3.713 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.695 14.379 -2.759 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.126 12.436 -2.659 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.750 14.546 -1.378 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.179 12.603 -1.289 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.495 13.651 -0.659 1.00 0.00 C ATOM 0 H TRP A 34 0.721 13.452 -6.845 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.377 10.824 -6.049 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.093 13.200 -6.672 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.354 11.908 -5.517 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.105 14.932 -5.882 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.537 15.935 -3.536 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.658 11.625 -3.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.223 15.353 -0.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.758 11.913 -0.693 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.557 13.754 0.414 1.00 0.00 H new ATOM 497 N ILE A 35 -0.537 10.248 -8.481 1.00 0.00 N ATOM 498 CA ILE A 35 -0.850 9.825 -9.840 1.00 0.00 C ATOM 499 C ILE A 35 -0.855 8.304 -9.955 1.00 0.00 C ATOM 500 O ILE A 35 -0.433 7.600 -9.037 1.00 0.00 O ATOM 501 CB ILE A 35 0.155 10.402 -10.855 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.528 10.575 -10.204 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.349 11.729 -11.403 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.627 10.904 -11.189 1.00 0.00 C ATOM 0 H ILE A 35 -0.040 9.551 -7.926 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.845 10.208 -10.068 1.00 0.00 H new ATOM 0 HB ILE A 35 0.253 9.702 -11.685 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.470 11.368 -9.458 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.788 9.658 -9.675 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.372 12.124 -12.119 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.307 11.577 -11.899 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.473 12.437 -10.584 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.572 11.012 -10.657 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.713 10.100 -11.920 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.390 11.837 -11.701 1.00 0.00 H new ATOM 516 N HIS A 36 -1.333 7.804 -11.090 1.00 0.00 N ATOM 517 CA HIS A 36 -1.391 6.365 -11.326 1.00 0.00 C ATOM 518 C HIS A 36 -0.465 5.966 -12.471 1.00 0.00 C ATOM 519 O HIS A 36 -0.864 5.908 -13.634 1.00 0.00 O ATOM 520 CB HIS A 36 -2.824 5.936 -11.641 1.00 0.00 C ATOM 521 CG HIS A 36 -3.135 4.533 -11.218 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.558 3.425 -11.801 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.968 4.062 -10.261 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.024 2.333 -11.223 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.881 2.691 -10.284 1.00 0.00 N ATOM 0 H HIS A 36 -1.685 8.373 -11.860 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.059 5.859 -10.419 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.516 6.618 -11.146 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.996 6.030 -12.713 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -1.877 3.446 -12.560 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.586 4.654 -9.602 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.751 1.319 -11.475 1.00 0.00 H new ATOM 533 N PRO A 37 0.803 5.684 -12.136 1.00 0.00 N ATOM 534 CA PRO A 37 1.812 5.285 -13.122 1.00 0.00 C ATOM 535 C PRO A 37 1.550 3.895 -13.690 1.00 0.00 C ATOM 536 O PRO A 37 2.331 3.383 -14.492 1.00 0.00 O ATOM 537 CB PRO A 37 3.116 5.298 -12.320 1.00 0.00 C ATOM 538 CG PRO A 37 2.695 5.075 -10.908 1.00 0.00 C ATOM 539 CD PRO A 37 1.349 5.732 -10.769 1.00 0.00 C ATOM 0 HA PRO A 37 1.821 5.948 -13.987 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.797 4.517 -12.658 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.640 6.247 -12.432 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.635 4.010 -10.682 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.414 5.508 -10.213 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.712 5.198 -10.063 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.437 6.756 -10.407 1.00 0.00 H new ATOM 547 N VAL A 38 0.445 3.287 -13.269 1.00 0.00 N ATOM 548 CA VAL A 38 0.079 1.956 -13.737 1.00 0.00 C ATOM 549 C VAL A 38 -1.218 1.992 -14.538 1.00 0.00 C ATOM 550 O VAL A 38 -2.290 2.250 -13.992 1.00 0.00 O ATOM 551 CB VAL A 38 -0.083 0.973 -12.563 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.634 -0.358 -13.052 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.243 0.778 -11.844 1.00 0.00 C ATOM 0 H VAL A 38 -0.212 3.696 -12.604 1.00 0.00 H new ATOM 0 HA VAL A 38 0.890 1.613 -14.379 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.796 1.396 -11.855 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.741 -1.039 -12.208 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.607 -0.200 -13.517 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.051 -0.789 -13.782 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.109 0.080 -11.017 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.979 0.378 -12.541 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.592 1.736 -11.458 1.00 0.00 H new ATOM 563 N MET A 39 -1.112 1.733 -15.837 1.00 0.00 N ATOM 564 CA MET A 39 -2.277 1.734 -16.714 1.00 0.00 C ATOM 565 C MET A 39 -1.923 1.179 -18.090 1.00 0.00 C ATOM 566 O MET A 39 -0.766 1.223 -18.509 1.00 0.00 O ATOM 567 CB MET A 39 -2.837 3.151 -16.852 1.00 0.00 C ATOM 568 CG MET A 39 -1.977 4.063 -17.712 1.00 0.00 C ATOM 569 SD MET A 39 -2.917 5.419 -18.440 1.00 0.00 S ATOM 570 CE MET A 39 -1.878 5.838 -19.838 1.00 0.00 C ATOM 0 H MET A 39 -0.231 1.520 -16.306 1.00 0.00 H new ATOM 0 HA MET A 39 -3.037 1.092 -16.267 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.837 3.097 -17.281 1.00 0.00 H new ATOM 0 HB3 MET A 39 -2.939 3.591 -15.860 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.168 4.471 -17.106 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.516 3.478 -18.507 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.327 6.664 -20.390 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.891 6.133 -19.482 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.783 4.972 -20.493 1.00 0.00 H new ATOM 580 N SER A 40 -2.926 0.656 -18.788 1.00 0.00 N ATOM 581 CA SER A 40 -2.719 0.088 -20.116 1.00 0.00 C ATOM 582 C SER A 40 -2.545 1.190 -21.156 1.00 0.00 C ATOM 583 O SER A 40 -2.683 0.952 -22.355 1.00 0.00 O ATOM 584 CB SER A 40 -3.897 -0.809 -20.499 1.00 0.00 C ATOM 585 OG SER A 40 -5.114 -0.084 -20.491 1.00 0.00 O ATOM 0 H SER A 40 -3.890 0.614 -18.457 1.00 0.00 H new ATOM 0 HA SER A 40 -1.809 -0.511 -20.091 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.729 -1.232 -21.489 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.963 -1.645 -19.802 1.00 0.00 H new ATOM 0 HG SER A 40 -5.851 -0.679 -20.741 1.00 0.00 H new TER 591 SER A 40