USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=15 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 26 ASN : amide:sc= -0.413 K(o=1.9,f=-2!) USER MOD Set 1.2: A 29 THR OG1 : rot 97:sc= 0.838 USER MOD Set 1.3: A 31 THR OG1 : rot 7:sc= 1.45 USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0234 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 159:sc= 0.66 USER MOD Single : A 22 LYS NZ :NH3+ -175:sc=-0.00117 (180deg=-0.0301) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 38:sc= 0.682 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0523 USER MOD Single : A 36 HIS : no HD1:sc= -1.04 K(o=-1,f=-2.6) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 5:sc= 0.504! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.774 -15.030 2.163 1.00 0.00 N ATOM 2 CA GLY A 1 3.451 -13.758 1.985 1.00 0.00 C ATOM 3 C GLY A 1 3.627 -13.396 0.523 1.00 0.00 C ATOM 4 O GLY A 1 2.786 -13.729 -0.312 1.00 0.00 O ATOM 0 H1 GLY A 1 2.036 -14.932 2.889 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.339 -15.321 1.264 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.461 -15.750 2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.882 -12.974 2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.428 -13.799 2.466 1.00 0.00 H new ATOM 8 N SER A 2 4.723 -12.711 0.214 1.00 0.00 N ATOM 9 CA SER A 2 5.005 -12.298 -1.156 1.00 0.00 C ATOM 10 C SER A 2 6.426 -12.680 -1.558 1.00 0.00 C ATOM 11 O SER A 2 7.263 -12.984 -0.707 1.00 0.00 O ATOM 12 CB SER A 2 4.808 -10.788 -1.307 1.00 0.00 C ATOM 13 OG SER A 2 3.440 -10.468 -1.491 1.00 0.00 O ATOM 0 H SER A 2 5.430 -12.430 0.893 1.00 0.00 H new ATOM 0 HA SER A 2 4.309 -12.816 -1.816 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.188 -10.278 -0.422 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.387 -10.426 -2.157 1.00 0.00 H new ATOM 0 HG SER A 2 3.341 -9.497 -1.583 1.00 0.00 H new ATOM 19 N SER A 3 6.692 -12.662 -2.860 1.00 0.00 N ATOM 20 CA SER A 3 8.011 -13.010 -3.376 1.00 0.00 C ATOM 21 C SER A 3 8.746 -11.767 -3.869 1.00 0.00 C ATOM 22 O SER A 3 9.801 -11.409 -3.347 1.00 0.00 O ATOM 23 CB SER A 3 7.885 -14.026 -4.512 1.00 0.00 C ATOM 24 OG SER A 3 7.188 -15.184 -4.086 1.00 0.00 O ATOM 0 H SER A 3 6.012 -12.410 -3.577 1.00 0.00 H new ATOM 0 HA SER A 3 8.587 -13.453 -2.564 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.362 -13.572 -5.354 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.877 -14.305 -4.866 1.00 0.00 H new ATOM 0 HG SER A 3 7.119 -15.817 -4.831 1.00 0.00 H new ATOM 30 N GLY A 4 8.180 -11.114 -4.879 1.00 0.00 N ATOM 31 CA GLY A 4 8.795 -9.919 -5.427 1.00 0.00 C ATOM 32 C GLY A 4 7.854 -8.731 -5.428 1.00 0.00 C ATOM 33 O GLY A 4 6.636 -8.896 -5.365 1.00 0.00 O ATOM 0 H GLY A 4 7.307 -11.391 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.685 -9.673 -4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.124 -10.119 -6.447 1.00 0.00 H new ATOM 37 N SER A 5 8.419 -7.530 -5.497 1.00 0.00 N ATOM 38 CA SER A 5 7.622 -6.309 -5.500 1.00 0.00 C ATOM 39 C SER A 5 6.624 -6.315 -6.654 1.00 0.00 C ATOM 40 O SER A 5 6.960 -5.954 -7.782 1.00 0.00 O ATOM 41 CB SER A 5 8.530 -5.082 -5.603 1.00 0.00 C ATOM 42 OG SER A 5 7.779 -3.883 -5.516 1.00 0.00 O ATOM 0 H SER A 5 9.426 -7.376 -5.552 1.00 0.00 H new ATOM 0 HA SER A 5 7.068 -6.264 -4.563 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.273 -5.108 -4.806 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.074 -5.106 -6.547 1.00 0.00 H new ATOM 0 HG SER A 5 8.382 -3.114 -5.583 1.00 0.00 H new ATOM 48 N SER A 6 5.394 -6.727 -6.363 1.00 0.00 N ATOM 49 CA SER A 6 4.347 -6.784 -7.376 1.00 0.00 C ATOM 50 C SER A 6 3.426 -5.572 -7.274 1.00 0.00 C ATOM 51 O SER A 6 3.509 -4.794 -6.325 1.00 0.00 O ATOM 52 CB SER A 6 3.534 -8.071 -7.227 1.00 0.00 C ATOM 53 OG SER A 6 2.802 -8.075 -6.013 1.00 0.00 O ATOM 0 H SER A 6 5.098 -7.026 -5.434 1.00 0.00 H new ATOM 0 HA SER A 6 4.823 -6.775 -8.357 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.849 -8.171 -8.069 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.202 -8.932 -7.255 1.00 0.00 H new ATOM 0 HG SER A 6 2.290 -8.907 -5.943 1.00 0.00 H new ATOM 59 N GLY A 7 2.547 -5.420 -8.260 1.00 0.00 N ATOM 60 CA GLY A 7 1.622 -4.302 -8.263 1.00 0.00 C ATOM 61 C GLY A 7 2.218 -3.059 -8.894 1.00 0.00 C ATOM 62 O GLY A 7 2.121 -2.860 -10.105 1.00 0.00 O ATOM 0 H GLY A 7 2.459 -6.051 -9.056 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.719 -4.583 -8.804 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.323 -4.078 -7.239 1.00 0.00 H new ATOM 66 N LEU A 8 2.835 -2.218 -8.071 1.00 0.00 N ATOM 67 CA LEU A 8 3.448 -0.986 -8.554 1.00 0.00 C ATOM 68 C LEU A 8 4.851 -1.250 -9.092 1.00 0.00 C ATOM 69 O LEU A 8 5.517 -2.213 -8.712 1.00 0.00 O ATOM 70 CB LEU A 8 3.507 0.052 -7.432 1.00 0.00 C ATOM 71 CG LEU A 8 2.179 0.711 -7.057 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.360 1.634 -5.862 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.609 1.476 -8.242 1.00 0.00 C ATOM 0 H LEU A 8 2.924 -2.367 -7.066 1.00 0.00 H new ATOM 0 HA LEU A 8 2.834 -0.599 -9.367 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.916 -0.427 -6.542 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.208 0.834 -7.724 1.00 0.00 H new ATOM 0 HG LEU A 8 1.472 -0.072 -6.782 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.405 2.094 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.722 1.059 -5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.083 2.411 -6.109 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.664 1.938 -7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.313 2.250 -8.548 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.441 0.789 -9.072 1.00 0.00 H new ATOM 85 N PRO A 9 5.313 -0.374 -9.997 1.00 0.00 N ATOM 86 CA PRO A 9 6.642 -0.490 -10.604 1.00 0.00 C ATOM 87 C PRO A 9 7.761 -0.202 -9.609 1.00 0.00 C ATOM 88 O PRO A 9 7.653 0.705 -8.783 1.00 0.00 O ATOM 89 CB PRO A 9 6.622 0.571 -11.707 1.00 0.00 C ATOM 90 CG PRO A 9 5.618 1.573 -11.251 1.00 0.00 C ATOM 91 CD PRO A 9 4.574 0.798 -10.495 1.00 0.00 C ATOM 0 HA PRO A 9 6.837 -1.499 -10.967 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.604 1.026 -11.837 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.342 0.138 -12.667 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.081 2.328 -10.615 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.177 2.097 -12.099 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.152 1.384 -9.678 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.745 0.506 -11.140 1.00 0.00 H new ATOM 99 N TYR A 10 8.835 -0.980 -9.693 1.00 0.00 N ATOM 100 CA TYR A 10 9.974 -0.809 -8.798 1.00 0.00 C ATOM 101 C TYR A 10 10.273 0.670 -8.573 1.00 0.00 C ATOM 102 O TYR A 10 10.497 1.421 -9.521 1.00 0.00 O ATOM 103 CB TYR A 10 11.207 -1.510 -9.369 1.00 0.00 C ATOM 104 CG TYR A 10 12.450 -1.331 -8.526 1.00 0.00 C ATOM 105 CD1 TYR A 10 13.084 -0.098 -8.441 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.989 -2.395 -7.814 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.220 0.069 -7.673 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.123 -2.237 -7.042 1.00 0.00 C ATOM 109 CZ TYR A 10 14.736 -1.003 -6.975 1.00 0.00 C ATOM 110 OH TYR A 10 15.866 -0.840 -6.208 1.00 0.00 O ATOM 0 H TYR A 10 8.941 -1.735 -10.371 1.00 0.00 H new ATOM 0 HA TYR A 10 9.721 -1.259 -7.838 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.996 -2.575 -9.468 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.400 -1.128 -10.372 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.682 0.744 -8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.513 -3.363 -7.865 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.702 1.034 -7.619 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.528 -3.075 -6.494 1.00 0.00 H new ATOM 0 HH TYR A 10 16.097 -1.691 -5.781 1.00 0.00 H new ATOM 120 N GLY A 11 10.276 1.080 -7.308 1.00 0.00 N ATOM 121 CA GLY A 11 10.550 2.467 -6.979 1.00 0.00 C ATOM 122 C GLY A 11 9.354 3.163 -6.361 1.00 0.00 C ATOM 123 O GLY A 11 9.492 3.896 -5.382 1.00 0.00 O ATOM 0 H GLY A 11 10.094 0.477 -6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.391 2.514 -6.287 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.850 2.999 -7.882 1.00 0.00 H new ATOM 127 N TRP A 12 8.178 2.936 -6.935 1.00 0.00 N ATOM 128 CA TRP A 12 6.952 3.549 -6.434 1.00 0.00 C ATOM 129 C TRP A 12 6.328 2.697 -5.334 1.00 0.00 C ATOM 130 O TRP A 12 6.569 1.493 -5.257 1.00 0.00 O ATOM 131 CB TRP A 12 5.953 3.744 -7.575 1.00 0.00 C ATOM 132 CG TRP A 12 6.371 4.795 -8.558 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.090 4.606 -9.704 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.097 6.198 -8.481 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.280 5.808 -10.343 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.679 6.799 -9.614 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.414 7.005 -7.567 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.599 8.169 -9.854 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.336 8.364 -7.806 1.00 0.00 C ATOM 140 CH2 TRP A 12 5.925 8.934 -8.942 1.00 0.00 C ATOM 0 H TRP A 12 8.047 2.333 -7.747 1.00 0.00 H new ATOM 0 HA TRP A 12 7.206 4.522 -6.013 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.822 2.798 -8.100 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.983 4.013 -7.157 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.455 3.653 -10.056 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.787 5.940 -11.218 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.955 6.574 -6.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.053 8.611 -10.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.812 8.997 -7.105 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.845 9.999 -9.101 1.00 0.00 H new ATOM 151 N GLU A 13 5.523 3.331 -4.486 1.00 0.00 N ATOM 152 CA GLU A 13 4.865 2.629 -3.390 1.00 0.00 C ATOM 153 C GLU A 13 3.617 3.381 -2.935 1.00 0.00 C ATOM 154 O GLU A 13 3.677 4.568 -2.620 1.00 0.00 O ATOM 155 CB GLU A 13 5.828 2.457 -2.214 1.00 0.00 C ATOM 156 CG GLU A 13 5.277 1.583 -1.099 1.00 0.00 C ATOM 157 CD GLU A 13 5.600 0.115 -1.296 1.00 0.00 C ATOM 158 OE1 GLU A 13 5.705 -0.319 -2.462 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.748 -0.600 -0.283 1.00 0.00 O ATOM 0 H GLU A 13 5.311 4.327 -4.537 1.00 0.00 H new ATOM 0 HA GLU A 13 4.564 1.645 -3.750 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.759 2.023 -2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.072 3.439 -1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.686 1.916 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.196 1.709 -1.044 1.00 0.00 H new ATOM 166 N GLU A 14 2.489 2.678 -2.904 1.00 0.00 N ATOM 167 CA GLU A 14 1.227 3.280 -2.489 1.00 0.00 C ATOM 168 C GLU A 14 1.161 3.412 -0.970 1.00 0.00 C ATOM 169 O GLU A 14 1.150 2.415 -0.249 1.00 0.00 O ATOM 170 CB GLU A 14 0.049 2.443 -2.990 1.00 0.00 C ATOM 171 CG GLU A 14 -0.452 2.857 -4.364 1.00 0.00 C ATOM 172 CD GLU A 14 -1.043 1.699 -5.144 1.00 0.00 C ATOM 173 OE1 GLU A 14 -0.599 0.552 -4.928 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.948 1.939 -5.970 1.00 0.00 O ATOM 0 H GLU A 14 2.423 1.693 -3.161 1.00 0.00 H new ATOM 0 HA GLU A 14 1.168 4.277 -2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.347 1.395 -3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.770 2.520 -2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.206 3.637 -4.252 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.372 3.289 -4.932 1.00 0.00 H new ATOM 181 N ALA A 15 1.119 4.651 -0.491 1.00 0.00 N ATOM 182 CA ALA A 15 1.053 4.915 0.940 1.00 0.00 C ATOM 183 C ALA A 15 -0.132 5.813 1.279 1.00 0.00 C ATOM 184 O ALA A 15 -0.373 6.818 0.610 1.00 0.00 O ATOM 185 CB ALA A 15 2.351 5.547 1.421 1.00 0.00 C ATOM 0 H ALA A 15 1.130 5.488 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 15 0.913 3.964 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.287 5.739 2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.181 4.869 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.516 6.487 0.893 1.00 0.00 H new ATOM 191 N TYR A 16 -0.869 5.444 2.321 1.00 0.00 N ATOM 192 CA TYR A 16 -2.031 6.215 2.746 1.00 0.00 C ATOM 193 C TYR A 16 -1.731 6.992 4.025 1.00 0.00 C ATOM 194 O TYR A 16 -0.812 6.653 4.771 1.00 0.00 O ATOM 195 CB TYR A 16 -3.229 5.291 2.967 1.00 0.00 C ATOM 196 CG TYR A 16 -3.541 4.410 1.779 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.625 3.468 1.328 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.753 4.519 1.108 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.906 2.661 0.242 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.043 3.716 0.022 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.117 2.789 -0.408 1.00 0.00 C ATOM 202 OH TYR A 16 -4.401 1.986 -1.489 1.00 0.00 O ATOM 0 H TYR A 16 -0.682 4.616 2.887 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.271 6.928 1.957 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.036 4.661 3.835 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.105 5.896 3.200 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.677 3.365 1.835 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.481 5.244 1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.182 1.934 -0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.990 3.814 -0.488 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.294 2.202 -1.831 1.00 0.00 H new ATOM 212 N THR A 17 -2.515 8.037 4.272 1.00 0.00 N ATOM 213 CA THR A 17 -2.335 8.864 5.459 1.00 0.00 C ATOM 214 C THR A 17 -3.199 8.366 6.612 1.00 0.00 C ATOM 215 O THR A 17 -4.010 7.456 6.444 1.00 0.00 O ATOM 216 CB THR A 17 -2.678 10.338 5.174 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.064 10.463 4.838 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.825 10.882 4.038 1.00 0.00 C ATOM 0 H THR A 17 -3.281 8.331 3.666 1.00 0.00 H new ATOM 0 HA THR A 17 -1.284 8.791 5.739 1.00 0.00 H new ATOM 0 HB THR A 17 -2.469 10.917 6.074 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.356 11.385 4.994 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.085 11.925 3.855 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.771 10.813 4.309 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.006 10.299 3.135 1.00 0.00 H new ATOM 226 N ALA A 18 -3.021 8.970 7.782 1.00 0.00 N ATOM 227 CA ALA A 18 -3.788 8.590 8.962 1.00 0.00 C ATOM 228 C ALA A 18 -5.283 8.778 8.729 1.00 0.00 C ATOM 229 O ALA A 18 -6.108 8.146 9.390 1.00 0.00 O ATOM 230 CB ALA A 18 -3.334 9.398 10.169 1.00 0.00 C ATOM 0 H ALA A 18 -2.353 9.724 7.938 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.608 7.533 9.157 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.915 9.104 11.043 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.277 9.210 10.356 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.484 10.460 9.974 1.00 0.00 H new ATOM 236 N ASP A 19 -5.626 9.650 7.788 1.00 0.00 N ATOM 237 CA ASP A 19 -7.023 9.921 7.468 1.00 0.00 C ATOM 238 C ASP A 19 -7.593 8.834 6.562 1.00 0.00 C ATOM 239 O ASP A 19 -8.700 8.346 6.783 1.00 0.00 O ATOM 240 CB ASP A 19 -7.158 11.287 6.795 1.00 0.00 C ATOM 241 CG ASP A 19 -7.030 11.204 5.286 1.00 0.00 C ATOM 242 OD1 ASP A 19 -7.855 10.509 4.658 1.00 0.00 O ATOM 243 OD2 ASP A 19 -6.104 11.834 4.734 1.00 0.00 O ATOM 0 H ASP A 19 -4.956 10.182 7.233 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.590 9.926 8.399 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.124 11.721 7.051 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.393 11.958 7.185 1.00 0.00 H new ATOM 248 N GLY A 20 -6.828 8.461 5.540 1.00 0.00 N ATOM 249 CA GLY A 20 -7.275 7.436 4.615 1.00 0.00 C ATOM 250 C GLY A 20 -6.836 7.710 3.190 1.00 0.00 C ATOM 251 O GLY A 20 -6.764 6.794 2.370 1.00 0.00 O ATOM 0 H GLY A 20 -5.907 8.850 5.336 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.885 6.469 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.362 7.368 4.650 1.00 0.00 H new ATOM 255 N ILE A 21 -6.545 8.972 2.895 1.00 0.00 N ATOM 256 CA ILE A 21 -6.112 9.363 1.559 1.00 0.00 C ATOM 257 C ILE A 21 -4.974 8.474 1.068 1.00 0.00 C ATOM 258 O ILE A 21 -4.241 7.888 1.865 1.00 0.00 O ATOM 259 CB ILE A 21 -5.652 10.832 1.524 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.827 11.764 1.830 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.044 11.165 0.170 1.00 0.00 C ATOM 262 CD1 ILE A 21 -7.902 11.750 0.766 1.00 0.00 C ATOM 0 H ILE A 21 -6.601 9.741 3.563 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.973 9.244 0.901 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.889 10.977 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.268 11.478 2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.453 12.782 1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.724 12.207 0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.185 10.520 -0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.787 11.007 -0.611 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.703 12.433 1.049 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.476 12.065 -0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.303 10.741 0.668 1.00 0.00 H new ATOM 274 N LYS A 22 -4.831 8.380 -0.249 1.00 0.00 N ATOM 275 CA LYS A 22 -3.780 7.566 -0.849 1.00 0.00 C ATOM 276 C LYS A 22 -2.889 8.409 -1.756 1.00 0.00 C ATOM 277 O LYS A 22 -3.378 9.208 -2.555 1.00 0.00 O ATOM 278 CB LYS A 22 -4.393 6.413 -1.648 1.00 0.00 C ATOM 279 CG LYS A 22 -3.361 5.480 -2.257 1.00 0.00 C ATOM 280 CD LYS A 22 -2.955 5.931 -3.650 1.00 0.00 C ATOM 281 CE LYS A 22 -4.006 5.559 -4.685 1.00 0.00 C ATOM 282 NZ LYS A 22 -3.998 4.101 -4.984 1.00 0.00 N ATOM 0 H LYS A 22 -5.430 8.858 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.168 7.158 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.050 5.838 -0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.014 6.823 -2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.481 5.441 -1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.766 4.469 -2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.804 7.011 -3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.002 5.475 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.992 5.850 -4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.826 6.119 -5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.668 3.901 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.042 3.811 -5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.278 3.571 -4.134 1.00 0.00 H new ATOM 296 N TYR A 23 -1.580 8.225 -1.627 1.00 0.00 N ATOM 297 CA TYR A 23 -0.620 8.970 -2.434 1.00 0.00 C ATOM 298 C TYR A 23 0.500 8.059 -2.928 1.00 0.00 C ATOM 299 O TYR A 23 0.765 7.009 -2.342 1.00 0.00 O ATOM 300 CB TYR A 23 -0.032 10.128 -1.626 1.00 0.00 C ATOM 301 CG TYR A 23 0.833 9.681 -0.469 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.266 9.296 0.740 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.217 9.644 -0.585 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.053 8.888 1.799 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.011 9.236 0.469 1.00 0.00 C ATOM 306 CZ TYR A 23 2.425 8.859 1.659 1.00 0.00 C ATOM 307 OH TYR A 23 3.213 8.453 2.712 1.00 0.00 O ATOM 0 H TYR A 23 -1.159 7.567 -0.972 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.146 9.371 -3.300 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.560 10.759 -2.289 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.846 10.743 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.808 9.316 0.853 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.680 9.939 -1.515 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.596 8.593 2.732 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.085 9.212 0.362 1.00 0.00 H new ATOM 0 HH TYR A 23 4.156 8.490 2.448 1.00 0.00 H new ATOM 317 N PHE A 24 1.154 8.469 -4.009 1.00 0.00 N ATOM 318 CA PHE A 24 2.245 7.691 -4.584 1.00 0.00 C ATOM 319 C PHE A 24 3.594 8.330 -4.266 1.00 0.00 C ATOM 320 O PHE A 24 3.795 9.525 -4.487 1.00 0.00 O ATOM 321 CB PHE A 24 2.070 7.569 -6.099 1.00 0.00 C ATOM 322 CG PHE A 24 0.809 6.860 -6.501 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.424 7.472 -6.350 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.857 5.581 -7.032 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.586 6.821 -6.719 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.301 4.925 -7.404 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.525 5.547 -7.247 1.00 0.00 C ATOM 0 H PHE A 24 0.948 9.336 -4.505 1.00 0.00 H new ATOM 0 HA PHE A 24 2.221 6.695 -4.142 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.073 8.566 -6.539 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.925 7.036 -6.514 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.478 8.469 -5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.811 5.091 -7.157 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.541 7.309 -6.594 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.250 3.928 -7.817 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.432 5.037 -7.537 1.00 0.00 H new ATOM 337 N ILE A 25 4.514 7.526 -3.745 1.00 0.00 N ATOM 338 CA ILE A 25 5.844 8.011 -3.397 1.00 0.00 C ATOM 339 C ILE A 25 6.928 7.140 -4.022 1.00 0.00 C ATOM 340 O ILE A 25 6.843 5.913 -3.999 1.00 0.00 O ATOM 341 CB ILE A 25 6.048 8.049 -1.871 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.389 8.702 -1.529 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.974 6.645 -1.291 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.548 9.022 -0.060 1.00 0.00 C ATOM 0 H ILE A 25 4.363 6.535 -3.554 1.00 0.00 H new ATOM 0 HA ILE A 25 5.923 9.024 -3.791 1.00 0.00 H new ATOM 0 HB ILE A 25 5.251 8.646 -1.428 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.196 8.038 -1.837 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.494 9.621 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.120 6.689 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.997 6.213 -1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.752 6.025 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.521 9.482 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.762 9.711 0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.475 8.104 0.522 1.00 0.00 H new ATOM 356 N ASN A 26 7.950 7.784 -4.578 1.00 0.00 N ATOM 357 CA ASN A 26 9.053 7.068 -5.208 1.00 0.00 C ATOM 358 C ASN A 26 10.320 7.172 -4.366 1.00 0.00 C ATOM 359 O ASN A 26 11.043 8.167 -4.431 1.00 0.00 O ATOM 360 CB ASN A 26 9.312 7.621 -6.611 1.00 0.00 C ATOM 361 CG ASN A 26 10.085 6.650 -7.482 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.317 6.650 -7.488 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.364 5.817 -8.223 1.00 0.00 N ATOM 0 H ASN A 26 8.037 8.800 -4.605 1.00 0.00 H new ATOM 0 HA ASN A 26 8.775 6.017 -5.285 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.360 7.854 -7.088 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.867 8.556 -6.533 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.829 5.141 -8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.345 5.853 -8.186 1.00 0.00 H new ATOM 370 N HIS A 27 10.585 6.137 -3.575 1.00 0.00 N ATOM 371 CA HIS A 27 11.767 6.110 -2.720 1.00 0.00 C ATOM 372 C HIS A 27 13.034 6.346 -3.537 1.00 0.00 C ATOM 373 O HIS A 27 13.876 7.167 -3.173 1.00 0.00 O ATOM 374 CB HIS A 27 11.861 4.773 -1.986 1.00 0.00 C ATOM 375 CG HIS A 27 10.827 4.603 -0.916 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.966 5.123 0.354 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.632 3.967 -0.932 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.901 4.813 1.073 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.077 4.112 0.315 1.00 0.00 N ATOM 0 H HIS A 27 9.997 5.306 -3.508 1.00 0.00 H new ATOM 0 HA HIS A 27 11.674 6.912 -1.988 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.761 3.963 -2.709 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.852 4.681 -1.540 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.196 3.443 -1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.733 5.086 2.104 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.174 3.739 0.609 1.00 0.00 H new ATOM 387 N VAL A 28 13.162 5.621 -4.644 1.00 0.00 N ATOM 388 CA VAL A 28 14.326 5.751 -5.512 1.00 0.00 C ATOM 389 C VAL A 28 14.714 7.214 -5.696 1.00 0.00 C ATOM 390 O VAL A 28 15.894 7.546 -5.808 1.00 0.00 O ATOM 391 CB VAL A 28 14.068 5.122 -6.895 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.326 5.172 -7.747 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.571 3.692 -6.745 1.00 0.00 C ATOM 0 H VAL A 28 12.474 4.938 -4.961 1.00 0.00 H new ATOM 0 HA VAL A 28 15.144 5.219 -5.026 1.00 0.00 H new ATOM 0 HB VAL A 28 13.294 5.700 -7.400 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.125 4.723 -8.720 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.633 6.209 -7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.124 4.619 -7.251 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.394 3.263 -7.731 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.321 3.099 -6.221 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.642 3.688 -6.175 1.00 0.00 H new ATOM 403 N THR A 29 13.711 8.087 -5.726 1.00 0.00 N ATOM 404 CA THR A 29 13.946 9.515 -5.896 1.00 0.00 C ATOM 405 C THR A 29 13.215 10.324 -4.831 1.00 0.00 C ATOM 406 O THR A 29 12.985 11.521 -4.998 1.00 0.00 O ATOM 407 CB THR A 29 13.496 9.996 -7.289 1.00 0.00 C ATOM 408 OG1 THR A 29 12.162 9.549 -7.554 1.00 0.00 O ATOM 409 CG2 THR A 29 14.434 9.479 -8.369 1.00 0.00 C ATOM 0 H THR A 29 12.728 7.829 -5.635 1.00 0.00 H new ATOM 0 HA THR A 29 15.020 9.673 -5.794 1.00 0.00 H new ATOM 0 HB THR A 29 13.522 11.086 -7.299 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.529 10.267 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.096 9.831 -9.344 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.443 9.845 -8.180 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.436 8.389 -8.358 1.00 0.00 H new ATOM 417 N GLN A 30 12.855 9.662 -3.736 1.00 0.00 N ATOM 418 CA GLN A 30 12.150 10.321 -2.643 1.00 0.00 C ATOM 419 C GLN A 30 11.204 11.394 -3.174 1.00 0.00 C ATOM 420 O GLN A 30 11.202 12.528 -2.693 1.00 0.00 O ATOM 421 CB GLN A 30 13.148 10.943 -1.665 1.00 0.00 C ATOM 422 CG GLN A 30 13.974 12.066 -2.271 1.00 0.00 C ATOM 423 CD GLN A 30 15.191 12.412 -1.435 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.249 13.472 -0.812 1.00 0.00 O ATOM 425 NE2 GLN A 30 16.172 11.517 -1.418 1.00 0.00 N ATOM 0 H GLN A 30 13.040 8.671 -3.582 1.00 0.00 H new ATOM 0 HA GLN A 30 11.560 9.569 -2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.606 11.327 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 30 13.819 10.166 -1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.296 11.776 -3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.350 12.953 -2.381 1.00 0.00 H new ATOM 0 HE21 GLN A 30 16.082 10.651 -1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 30 17.016 11.695 -0.873 1.00 0.00 H new ATOM 434 N THR A 31 10.402 11.029 -4.169 1.00 0.00 N ATOM 435 CA THR A 31 9.453 11.960 -4.766 1.00 0.00 C ATOM 436 C THR A 31 8.029 11.662 -4.311 1.00 0.00 C ATOM 437 O THR A 31 7.595 10.509 -4.311 1.00 0.00 O ATOM 438 CB THR A 31 9.510 11.911 -6.304 1.00 0.00 C ATOM 439 OG1 THR A 31 10.872 11.942 -6.746 1.00 0.00 O ATOM 440 CG2 THR A 31 8.748 13.079 -6.912 1.00 0.00 C ATOM 0 H THR A 31 10.391 10.095 -4.578 1.00 0.00 H new ATOM 0 HA THR A 31 9.736 12.958 -4.431 1.00 0.00 H new ATOM 0 HB THR A 31 9.043 10.983 -6.633 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.469 11.869 -5.972 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.803 13.023 -7.999 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.705 13.036 -6.598 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.190 14.017 -6.575 1.00 0.00 H new ATOM 448 N THR A 32 7.304 12.707 -3.925 1.00 0.00 N ATOM 449 CA THR A 32 5.928 12.556 -3.468 1.00 0.00 C ATOM 450 C THR A 32 4.948 13.169 -4.462 1.00 0.00 C ATOM 451 O THR A 32 4.931 14.383 -4.663 1.00 0.00 O ATOM 452 CB THR A 32 5.720 13.210 -2.089 1.00 0.00 C ATOM 453 OG1 THR A 32 5.988 14.615 -2.168 1.00 0.00 O ATOM 454 CG2 THR A 32 6.625 12.573 -1.045 1.00 0.00 C ATOM 0 H THR A 32 7.647 13.668 -3.920 1.00 0.00 H new ATOM 0 HA THR A 32 5.737 11.486 -3.387 1.00 0.00 H new ATOM 0 HB THR A 32 4.683 13.055 -1.790 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.665 14.962 -3.026 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.460 13.052 -0.080 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.398 11.510 -0.967 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.667 12.701 -1.340 1.00 0.00 H new ATOM 462 N SER A 33 4.133 12.321 -5.081 1.00 0.00 N ATOM 463 CA SER A 33 3.151 12.779 -6.057 1.00 0.00 C ATOM 464 C SER A 33 1.900 11.907 -6.020 1.00 0.00 C ATOM 465 O SER A 33 1.943 10.759 -5.577 1.00 0.00 O ATOM 466 CB SER A 33 3.754 12.766 -7.463 1.00 0.00 C ATOM 467 OG SER A 33 5.017 13.408 -7.482 1.00 0.00 O ATOM 0 H SER A 33 4.133 11.313 -4.924 1.00 0.00 H new ATOM 0 HA SER A 33 2.869 13.800 -5.800 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.860 11.737 -7.807 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.078 13.266 -8.157 1.00 0.00 H new ATOM 0 HG SER A 33 5.382 13.385 -8.391 1.00 0.00 H new ATOM 473 N TRP A 34 0.787 12.460 -6.488 1.00 0.00 N ATOM 474 CA TRP A 34 -0.477 11.734 -6.508 1.00 0.00 C ATOM 475 C TRP A 34 -0.887 11.394 -7.937 1.00 0.00 C ATOM 476 O TRP A 34 -1.504 12.207 -8.625 1.00 0.00 O ATOM 477 CB TRP A 34 -1.574 12.558 -5.833 1.00 0.00 C ATOM 478 CG TRP A 34 -1.059 13.462 -4.754 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.238 14.543 -4.913 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.328 13.363 -3.352 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.019 15.121 -3.694 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.638 14.417 -2.720 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.085 12.489 -2.568 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.685 14.616 -1.343 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.130 12.688 -1.201 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.434 13.745 -0.600 1.00 0.00 C ATOM 0 H TRP A 34 0.734 13.409 -6.859 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.341 10.803 -5.957 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.084 13.158 -6.587 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.316 11.882 -5.408 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.151 14.891 -5.858 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.604 15.942 -3.539 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.626 11.672 -3.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.149 15.430 -0.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.711 12.017 -0.586 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.490 13.875 0.471 1.00 0.00 H new ATOM 497 N ILE A 35 -0.540 10.189 -8.377 1.00 0.00 N ATOM 498 CA ILE A 35 -0.873 9.742 -9.724 1.00 0.00 C ATOM 499 C ILE A 35 -0.816 8.222 -9.829 1.00 0.00 C ATOM 500 O ILE A 35 -0.385 7.540 -8.898 1.00 0.00 O ATOM 501 CB ILE A 35 0.076 10.354 -10.771 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.526 10.261 -10.292 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.304 11.801 -11.048 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.540 10.401 -11.406 1.00 0.00 C ATOM 0 H ILE A 35 -0.028 9.505 -7.820 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.890 10.080 -9.926 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.018 9.790 -11.699 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.705 11.038 -9.549 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.675 9.303 -9.794 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.376 12.220 -11.790 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.325 11.843 -11.427 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.235 12.378 -10.126 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.546 10.325 -10.994 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.387 9.609 -12.139 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.418 11.370 -11.889 1.00 0.00 H new ATOM 516 N HIS A 36 -1.252 7.697 -10.970 1.00 0.00 N ATOM 517 CA HIS A 36 -1.248 6.256 -11.198 1.00 0.00 C ATOM 518 C HIS A 36 -0.346 5.895 -12.375 1.00 0.00 C ATOM 519 O HIS A 36 -0.779 5.837 -13.526 1.00 0.00 O ATOM 520 CB HIS A 36 -2.669 5.756 -11.458 1.00 0.00 C ATOM 521 CG HIS A 36 -2.856 4.301 -11.156 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.908 3.799 -9.873 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.007 3.238 -11.980 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.080 2.490 -9.920 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.144 2.124 -11.188 1.00 0.00 N ATOM 0 H HIS A 36 -1.612 8.247 -11.750 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.859 5.772 -10.302 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.366 6.337 -10.854 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.924 5.938 -12.502 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.018 3.261 -13.060 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.155 1.831 -9.067 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.274 1.170 -11.524 1.00 0.00 H new ATOM 533 N PRO A 37 0.940 5.647 -12.081 1.00 0.00 N ATOM 534 CA PRO A 37 1.929 5.288 -13.101 1.00 0.00 C ATOM 535 C PRO A 37 1.690 3.896 -13.676 1.00 0.00 C ATOM 536 O PRO A 37 2.462 3.415 -14.506 1.00 0.00 O ATOM 537 CB PRO A 37 3.256 5.331 -12.339 1.00 0.00 C ATOM 538 CG PRO A 37 2.884 5.082 -10.918 1.00 0.00 C ATOM 539 CD PRO A 37 1.525 5.698 -10.731 1.00 0.00 C ATOM 0 HA PRO A 37 1.892 5.960 -13.959 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.948 4.573 -12.706 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.749 6.296 -12.456 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.861 4.014 -10.702 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.611 5.529 -10.240 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.926 5.139 -10.012 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.595 6.721 -10.361 1.00 0.00 H new ATOM 547 N VAL A 38 0.616 3.253 -13.231 1.00 0.00 N ATOM 548 CA VAL A 38 0.274 1.917 -13.702 1.00 0.00 C ATOM 549 C VAL A 38 -0.918 1.957 -14.652 1.00 0.00 C ATOM 550 O VAL A 38 -2.050 1.682 -14.255 1.00 0.00 O ATOM 551 CB VAL A 38 -0.050 0.973 -12.529 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.395 -0.417 -13.041 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.115 0.917 -11.553 1.00 0.00 C ATOM 0 H VAL A 38 -0.033 3.636 -12.544 1.00 0.00 H new ATOM 0 HA VAL A 38 1.146 1.537 -14.234 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.919 1.365 -12.000 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.621 -1.070 -12.198 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.264 -0.358 -13.697 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.452 -0.821 -13.596 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.869 0.245 -10.731 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.003 0.550 -12.067 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.309 1.915 -11.161 1.00 0.00 H new ATOM 563 N MET A 39 -0.655 2.301 -15.908 1.00 0.00 N ATOM 564 CA MET A 39 -1.707 2.376 -16.916 1.00 0.00 C ATOM 565 C MET A 39 -2.580 1.125 -16.885 1.00 0.00 C ATOM 566 O MET A 39 -2.075 0.008 -16.778 1.00 0.00 O ATOM 567 CB MET A 39 -1.097 2.552 -18.308 1.00 0.00 C ATOM 568 CG MET A 39 -2.080 3.083 -19.339 1.00 0.00 C ATOM 569 SD MET A 39 -2.474 4.825 -19.091 1.00 0.00 S ATOM 570 CE MET A 39 -1.956 5.516 -20.660 1.00 0.00 C ATOM 0 H MET A 39 0.277 2.532 -16.253 1.00 0.00 H new ATOM 0 HA MET A 39 -2.332 3.240 -16.689 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.250 3.234 -18.241 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.708 1.593 -18.649 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.663 2.947 -20.337 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.998 2.497 -19.295 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.137 6.591 -20.662 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.893 5.326 -20.808 1.00 0.00 H new ATOM 0 HE3 MET A 39 -2.523 5.052 -21.467 1.00 0.00 H new ATOM 580 N SER A 40 -3.891 1.321 -16.978 1.00 0.00 N ATOM 581 CA SER A 40 -4.834 0.209 -16.956 1.00 0.00 C ATOM 582 C SER A 40 -4.860 -0.508 -18.302 1.00 0.00 C ATOM 583 O SER A 40 -5.170 0.092 -19.330 1.00 0.00 O ATOM 584 CB SER A 40 -6.236 0.709 -16.604 1.00 0.00 C ATOM 585 OG SER A 40 -6.851 1.329 -17.720 1.00 0.00 O ATOM 0 H SER A 40 -4.325 2.240 -17.069 1.00 0.00 H new ATOM 0 HA SER A 40 -4.506 -0.498 -16.194 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.849 -0.126 -16.264 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.176 1.417 -15.778 1.00 0.00 H new ATOM 0 HG SER A 40 -6.271 1.239 -18.505 1.00 0.00 H new TER 591 SER A 40