USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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= -0.126 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 153:sc= -0.138 (180deg=-0.753) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0.013) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 32 THR OG1 : rot 42:sc= 0.0651 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.042 -12.038 3.934 1.00 0.00 N ATOM 2 CA GLY A 1 2.274 -10.826 4.147 1.00 0.00 C ATOM 3 C GLY A 1 3.058 -9.574 3.809 1.00 0.00 C ATOM 4 O GLY A 1 3.236 -8.697 4.654 1.00 0.00 O ATOM 0 H1 GLY A 1 2.461 -12.865 4.180 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.325 -12.098 2.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.891 -12.021 4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.371 -10.861 3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.955 -10.781 5.188 1.00 0.00 H new ATOM 8 N SER A 2 3.531 -9.492 2.568 1.00 0.00 N ATOM 9 CA SER A 2 4.306 -8.341 2.122 1.00 0.00 C ATOM 10 C SER A 2 3.485 -7.059 2.228 1.00 0.00 C ATOM 11 O SER A 2 2.270 -7.069 2.033 1.00 0.00 O ATOM 12 CB SER A 2 4.773 -8.543 0.679 1.00 0.00 C ATOM 13 OG SER A 2 5.602 -9.687 0.567 1.00 0.00 O ATOM 0 H SER A 2 3.391 -10.208 1.856 1.00 0.00 H new ATOM 0 HA SER A 2 5.178 -8.248 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.908 -8.652 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.318 -7.661 0.343 1.00 0.00 H new ATOM 0 HG SER A 2 5.886 -9.795 -0.365 1.00 0.00 H new ATOM 19 N SER A 3 4.160 -5.956 2.538 1.00 0.00 N ATOM 20 CA SER A 3 3.494 -4.666 2.674 1.00 0.00 C ATOM 21 C SER A 3 2.781 -4.284 1.381 1.00 0.00 C ATOM 22 O SER A 3 3.027 -4.868 0.327 1.00 0.00 O ATOM 23 CB SER A 3 4.507 -3.583 3.051 1.00 0.00 C ATOM 24 OG SER A 3 5.190 -3.918 4.247 1.00 0.00 O ATOM 0 H SER A 3 5.167 -5.930 2.700 1.00 0.00 H new ATOM 0 HA SER A 3 2.751 -4.750 3.467 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.226 -3.455 2.242 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.995 -2.629 3.176 1.00 0.00 H new ATOM 0 HG SER A 3 5.833 -3.211 4.466 1.00 0.00 H new ATOM 30 N GLY A 4 1.896 -3.296 1.470 1.00 0.00 N ATOM 31 CA GLY A 4 1.160 -2.851 0.301 1.00 0.00 C ATOM 32 C GLY A 4 0.276 -3.939 -0.277 1.00 0.00 C ATOM 33 O GLY A 4 0.759 -4.842 -0.959 1.00 0.00 O ATOM 0 H GLY A 4 1.675 -2.796 2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.545 -1.991 0.568 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.863 -2.515 -0.461 1.00 0.00 H new ATOM 37 N SER A 5 -1.021 -3.853 -0.003 1.00 0.00 N ATOM 38 CA SER A 5 -1.974 -4.842 -0.495 1.00 0.00 C ATOM 39 C SER A 5 -1.797 -5.065 -1.993 1.00 0.00 C ATOM 40 O SER A 5 -1.694 -6.202 -2.455 1.00 0.00 O ATOM 41 CB SER A 5 -3.406 -4.393 -0.199 1.00 0.00 C ATOM 42 OG SER A 5 -3.705 -3.174 -0.858 1.00 0.00 O ATOM 0 H SER A 5 -1.437 -3.109 0.557 1.00 0.00 H new ATOM 0 HA SER A 5 -1.784 -5.783 0.020 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.106 -5.165 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.537 -4.271 0.876 1.00 0.00 H new ATOM 0 HG SER A 5 -4.626 -2.909 -0.654 1.00 0.00 H new ATOM 48 N SER A 6 -1.766 -3.972 -2.749 1.00 0.00 N ATOM 49 CA SER A 6 -1.607 -4.047 -4.196 1.00 0.00 C ATOM 50 C SER A 6 -0.200 -4.508 -4.565 1.00 0.00 C ATOM 51 O SER A 6 -0.022 -5.375 -5.421 1.00 0.00 O ATOM 52 CB SER A 6 -1.892 -2.686 -4.834 1.00 0.00 C ATOM 53 OG SER A 6 -3.275 -2.525 -5.094 1.00 0.00 O ATOM 0 H SER A 6 -1.849 -3.024 -2.383 1.00 0.00 H new ATOM 0 HA SER A 6 -2.322 -4.776 -4.577 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.548 -1.891 -4.172 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.331 -2.592 -5.763 1.00 0.00 H new ATOM 0 HG SER A 6 -3.431 -1.647 -5.500 1.00 0.00 H new ATOM 59 N GLY A 7 0.799 -3.922 -3.912 1.00 0.00 N ATOM 60 CA GLY A 7 2.177 -4.284 -4.184 1.00 0.00 C ATOM 61 C GLY A 7 3.083 -3.074 -4.298 1.00 0.00 C ATOM 62 O GLY A 7 3.665 -2.822 -5.354 1.00 0.00 O ATOM 0 H GLY A 7 0.678 -3.203 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.542 -4.934 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.223 -4.857 -5.110 1.00 0.00 H new ATOM 66 N LEU A 8 3.204 -2.323 -3.209 1.00 0.00 N ATOM 67 CA LEU A 8 4.045 -1.132 -3.192 1.00 0.00 C ATOM 68 C LEU A 8 5.509 -1.501 -2.975 1.00 0.00 C ATOM 69 O LEU A 8 5.836 -2.580 -2.481 1.00 0.00 O ATOM 70 CB LEU A 8 3.582 -0.173 -2.093 1.00 0.00 C ATOM 71 CG LEU A 8 2.454 0.788 -2.471 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.704 1.247 -1.231 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.006 1.982 -3.236 1.00 0.00 C ATOM 0 H LEU A 8 2.731 -2.518 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 8 3.953 -0.639 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.257 -0.764 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.440 0.416 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 8 1.754 0.259 -3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.905 1.930 -1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.276 0.382 -0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.392 1.758 -0.558 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.190 2.656 -3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.728 2.511 -2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.496 1.636 -4.146 1.00 0.00 H new ATOM 85 N PRO A 9 6.413 -0.585 -3.353 1.00 0.00 N ATOM 86 CA PRO A 9 7.857 -0.791 -3.208 1.00 0.00 C ATOM 87 C PRO A 9 8.302 -0.772 -1.749 1.00 0.00 C ATOM 88 O PRO A 9 7.476 -0.686 -0.841 1.00 0.00 O ATOM 89 CB PRO A 9 8.462 0.393 -3.966 1.00 0.00 C ATOM 90 CG PRO A 9 7.412 1.449 -3.922 1.00 0.00 C ATOM 91 CD PRO A 9 6.094 0.724 -3.950 1.00 0.00 C ATOM 0 HA PRO A 9 8.170 -1.763 -3.588 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.385 0.733 -3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.708 0.122 -4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.505 2.055 -3.021 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.503 2.126 -4.772 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.332 1.252 -3.377 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.714 0.620 -4.966 1.00 0.00 H new ATOM 99 N GLU A 10 9.611 -0.850 -1.534 1.00 0.00 N ATOM 100 CA GLU A 10 10.164 -0.843 -0.184 1.00 0.00 C ATOM 101 C GLU A 10 10.233 0.578 0.367 1.00 0.00 C ATOM 102 O GLU A 10 10.801 1.473 -0.260 1.00 0.00 O ATOM 103 CB GLU A 10 11.558 -1.473 -0.177 1.00 0.00 C ATOM 104 CG GLU A 10 11.545 -2.975 0.054 1.00 0.00 C ATOM 105 CD GLU A 10 10.769 -3.723 -1.013 1.00 0.00 C ATOM 106 OE1 GLU A 10 9.523 -3.734 -0.942 1.00 0.00 O ATOM 107 OE2 GLU A 10 11.410 -4.297 -1.919 1.00 0.00 O ATOM 0 H GLU A 10 10.308 -0.919 -2.276 1.00 0.00 H new ATOM 0 HA GLU A 10 9.505 -1.431 0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.047 -1.264 -1.129 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.158 -0.999 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.570 -3.344 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.108 -3.185 1.030 1.00 0.00 H new ATOM 114 N GLY A 11 9.650 0.780 1.545 1.00 0.00 N ATOM 115 CA GLY A 11 9.655 2.094 2.161 1.00 0.00 C ATOM 116 C GLY A 11 8.330 2.812 2.007 1.00 0.00 C ATOM 117 O GLY A 11 7.843 3.439 2.947 1.00 0.00 O ATOM 0 H GLY A 11 9.174 0.056 2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.889 1.994 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.446 2.698 1.715 1.00 0.00 H new ATOM 121 N TRP A 12 7.745 2.722 0.817 1.00 0.00 N ATOM 122 CA TRP A 12 6.468 3.371 0.543 1.00 0.00 C ATOM 123 C TRP A 12 5.337 2.691 1.306 1.00 0.00 C ATOM 124 O TRP A 12 5.282 1.464 1.389 1.00 0.00 O ATOM 125 CB TRP A 12 6.173 3.348 -0.958 1.00 0.00 C ATOM 126 CG TRP A 12 6.985 4.337 -1.738 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.247 4.155 -2.230 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.593 5.662 -2.114 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.662 5.288 -2.888 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.665 6.226 -2.832 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.440 6.425 -1.915 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.617 7.518 -3.350 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.393 7.707 -2.430 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.475 8.243 -3.141 1.00 0.00 C ATOM 0 H TRP A 12 8.134 2.206 0.028 1.00 0.00 H new ATOM 0 HA TRP A 12 6.536 4.406 0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.365 2.347 -1.343 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.114 3.553 -1.116 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.832 3.254 -2.118 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.566 5.411 -3.344 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.601 6.021 -1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.451 7.933 -3.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.507 8.306 -2.282 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.407 9.248 -3.532 1.00 0.00 H new ATOM 145 N GLU A 13 4.435 3.495 1.861 1.00 0.00 N ATOM 146 CA GLU A 13 3.306 2.968 2.618 1.00 0.00 C ATOM 147 C GLU A 13 1.982 3.408 1.997 1.00 0.00 C ATOM 148 O GLU A 13 1.953 4.272 1.123 1.00 0.00 O ATOM 149 CB GLU A 13 3.378 3.432 4.074 1.00 0.00 C ATOM 150 CG GLU A 13 2.750 2.457 5.055 1.00 0.00 C ATOM 151 CD GLU A 13 3.186 1.025 4.815 1.00 0.00 C ATOM 152 OE1 GLU A 13 4.340 0.821 4.382 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.374 0.108 5.058 1.00 0.00 O ATOM 0 H GLU A 13 4.464 4.513 1.800 1.00 0.00 H new ATOM 0 HA GLU A 13 3.358 1.880 2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.422 3.586 4.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.879 4.397 4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.016 2.748 6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.664 2.520 4.979 1.00 0.00 H new ATOM 160 N MET A 14 0.891 2.805 2.457 1.00 0.00 N ATOM 161 CA MET A 14 -0.435 3.135 1.947 1.00 0.00 C ATOM 162 C MET A 14 -1.359 3.571 3.080 1.00 0.00 C ATOM 163 O MET A 14 -1.508 2.867 4.078 1.00 0.00 O ATOM 164 CB MET A 14 -1.038 1.934 1.217 1.00 0.00 C ATOM 165 CG MET A 14 -2.337 2.251 0.496 1.00 0.00 C ATOM 166 SD MET A 14 -2.759 1.016 -0.750 1.00 0.00 S ATOM 167 CE MET A 14 -3.343 2.064 -2.080 1.00 0.00 C ATOM 0 H MET A 14 0.898 2.086 3.181 1.00 0.00 H new ATOM 0 HA MET A 14 -0.331 3.963 1.246 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.314 1.557 0.495 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.217 1.135 1.936 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.145 2.318 1.224 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.255 3.228 0.020 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.189 1.560 -3.034 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.405 2.267 -1.944 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.790 3.004 -2.072 1.00 0.00 H new ATOM 177 N ARG A 15 -1.976 4.738 2.919 1.00 0.00 N ATOM 178 CA ARG A 15 -2.884 5.268 3.928 1.00 0.00 C ATOM 179 C ARG A 15 -3.980 6.113 3.284 1.00 0.00 C ATOM 180 O ARG A 15 -3.918 6.428 2.095 1.00 0.00 O ATOM 181 CB ARG A 15 -2.112 6.107 4.948 1.00 0.00 C ATOM 182 CG ARG A 15 -1.070 5.318 5.722 1.00 0.00 C ATOM 183 CD ARG A 15 -0.827 5.916 7.099 1.00 0.00 C ATOM 184 NE ARG A 15 0.037 5.070 7.919 1.00 0.00 N ATOM 185 CZ ARG A 15 1.364 5.106 7.865 1.00 0.00 C ATOM 186 NH1 ARG A 15 1.976 5.939 7.037 1.00 0.00 N ATOM 187 NH2 ARG A 15 2.082 4.304 8.643 1.00 0.00 N ATOM 0 H ARG A 15 -1.863 5.334 2.099 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.351 4.426 4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.621 6.931 4.431 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.818 6.548 5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.399 4.284 5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.135 5.301 5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.373 6.901 6.991 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.781 6.058 7.606 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.402 4.417 8.568 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.428 6.556 6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.995 5.963 6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.615 3.661 9.282 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.101 4.331 8.602 1.00 0.00 H new ATOM 201 N PHE A 16 -4.982 6.477 4.077 1.00 0.00 N ATOM 202 CA PHE A 16 -6.093 7.283 3.584 1.00 0.00 C ATOM 203 C PHE A 16 -6.467 8.367 4.591 1.00 0.00 C ATOM 204 O PHE A 16 -6.548 8.113 5.793 1.00 0.00 O ATOM 205 CB PHE A 16 -7.307 6.398 3.297 1.00 0.00 C ATOM 206 CG PHE A 16 -7.059 5.367 2.234 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.232 4.282 2.481 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.652 5.482 0.987 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.002 3.332 1.503 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.426 4.535 0.006 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.600 3.458 0.265 1.00 0.00 C ATOM 0 H PHE A 16 -5.048 6.227 5.064 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.777 7.764 2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.606 5.895 4.217 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.142 7.028 2.993 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.762 4.178 3.448 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.299 6.322 0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.355 2.492 1.707 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.894 4.637 -0.962 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.423 2.716 -0.500 1.00 0.00 H new ATOM 221 N THR A 17 -6.692 9.579 4.092 1.00 0.00 N ATOM 222 CA THR A 17 -7.055 10.702 4.945 1.00 0.00 C ATOM 223 C THR A 17 -8.502 10.593 5.412 1.00 0.00 C ATOM 224 O THR A 17 -9.265 9.764 4.916 1.00 0.00 O ATOM 225 CB THR A 17 -6.862 12.046 4.218 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.643 12.071 3.018 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.396 12.274 3.880 1.00 0.00 C ATOM 0 H THR A 17 -6.629 9.807 3.100 1.00 0.00 H new ATOM 0 HA THR A 17 -6.393 10.668 5.810 1.00 0.00 H new ATOM 0 HB THR A 17 -7.193 12.844 4.883 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.516 12.930 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.285 13.229 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.808 12.285 4.798 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.043 11.471 3.232 1.00 0.00 H new ATOM 235 N VAL A 18 -8.875 11.435 6.370 1.00 0.00 N ATOM 236 CA VAL A 18 -10.232 11.434 6.903 1.00 0.00 C ATOM 237 C VAL A 18 -11.257 11.224 5.795 1.00 0.00 C ATOM 238 O VAL A 18 -12.185 10.427 5.937 1.00 0.00 O ATOM 239 CB VAL A 18 -10.549 12.752 7.636 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.409 13.936 6.691 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.942 12.703 8.242 1.00 0.00 C ATOM 0 H VAL A 18 -8.256 12.127 6.793 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.292 10.609 7.612 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.831 12.879 8.446 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.637 14.858 7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.388 13.980 6.311 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.102 13.820 5.857 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.149 13.642 8.756 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.677 12.552 7.452 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.000 11.880 8.954 1.00 0.00 H new ATOM 251 N ASP A 19 -11.083 11.942 4.691 1.00 0.00 N ATOM 252 CA ASP A 19 -11.993 11.833 3.557 1.00 0.00 C ATOM 253 C ASP A 19 -11.923 10.441 2.936 1.00 0.00 C ATOM 254 O ASP A 19 -12.933 9.896 2.492 1.00 0.00 O ATOM 255 CB ASP A 19 -11.659 12.892 2.505 1.00 0.00 C ATOM 256 CG ASP A 19 -11.989 14.297 2.972 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.174 14.683 2.901 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.060 15.010 3.408 1.00 0.00 O ATOM 0 H ASP A 19 -10.320 12.606 4.557 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.008 11.999 3.919 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.599 12.834 2.259 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.211 12.677 1.590 1.00 0.00 H new ATOM 263 N GLY A 20 -10.721 9.872 2.907 1.00 0.00 N ATOM 264 CA GLY A 20 -10.541 8.550 2.337 1.00 0.00 C ATOM 265 C GLY A 20 -9.829 8.586 0.999 1.00 0.00 C ATOM 266 O GLY A 20 -10.213 7.882 0.065 1.00 0.00 O ATOM 0 H GLY A 20 -9.870 10.303 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.971 7.933 3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.514 8.075 2.214 1.00 0.00 H new ATOM 270 N ILE A 21 -8.793 9.412 0.905 1.00 0.00 N ATOM 271 CA ILE A 21 -8.026 9.538 -0.329 1.00 0.00 C ATOM 272 C ILE A 21 -6.836 8.584 -0.338 1.00 0.00 C ATOM 273 O ILE A 21 -6.064 8.507 0.619 1.00 0.00 O ATOM 274 CB ILE A 21 -7.518 10.977 -0.531 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.660 11.885 -0.992 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.377 10.999 -1.536 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.299 13.355 -0.995 1.00 0.00 C ATOM 0 H ILE A 21 -8.465 10.004 1.668 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.700 9.281 -1.146 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.144 11.352 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.964 11.592 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.521 11.732 -0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.028 12.023 -1.668 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.557 10.381 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.726 10.608 -2.492 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.155 13.939 -1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.024 13.664 0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.458 13.522 -1.668 1.00 0.00 H new ATOM 289 N PRO A 22 -6.682 7.840 -1.443 1.00 0.00 N ATOM 290 CA PRO A 22 -5.588 6.880 -1.604 1.00 0.00 C ATOM 291 C PRO A 22 -4.234 7.564 -1.758 1.00 0.00 C ATOM 292 O PRO A 22 -3.808 7.877 -2.870 1.00 0.00 O ATOM 293 CB PRO A 22 -5.957 6.132 -2.887 1.00 0.00 C ATOM 294 CG PRO A 22 -6.809 7.088 -3.650 1.00 0.00 C ATOM 295 CD PRO A 22 -7.566 7.880 -2.621 1.00 0.00 C ATOM 0 HA PRO A 22 -5.483 6.234 -0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.068 5.855 -3.453 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.495 5.210 -2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.200 7.741 -4.274 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.492 6.558 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.747 8.902 -2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.539 7.437 -2.409 1.00 0.00 H new ATOM 303 N TYR A 23 -3.561 7.793 -0.635 1.00 0.00 N ATOM 304 CA TYR A 23 -2.256 8.444 -0.645 1.00 0.00 C ATOM 305 C TYR A 23 -1.191 7.536 -0.035 1.00 0.00 C ATOM 306 O TYR A 23 -1.484 6.708 0.828 1.00 0.00 O ATOM 307 CB TYR A 23 -2.315 9.765 0.121 1.00 0.00 C ATOM 308 CG TYR A 23 -2.185 9.604 1.619 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.210 9.037 2.368 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.039 10.018 2.286 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.096 8.887 3.737 1.00 0.00 C ATOM 312 CE2 TYR A 23 -0.916 9.871 3.654 1.00 0.00 C ATOM 313 CZ TYR A 23 -1.948 9.306 4.374 1.00 0.00 C ATOM 314 OH TYR A 23 -1.829 9.159 5.738 1.00 0.00 O ATOM 0 H TYR A 23 -3.898 7.537 0.293 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.987 8.646 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.519 10.418 -0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.259 10.262 -0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.111 8.708 1.871 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.230 10.463 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.901 8.444 4.304 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.017 10.196 4.157 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.959 9.503 6.029 1.00 0.00 H new ATOM 324 N PHE A 24 0.047 7.700 -0.490 1.00 0.00 N ATOM 325 CA PHE A 24 1.157 6.896 0.010 1.00 0.00 C ATOM 326 C PHE A 24 2.071 7.729 0.903 1.00 0.00 C ATOM 327 O PHE A 24 2.192 8.942 0.729 1.00 0.00 O ATOM 328 CB PHE A 24 1.958 6.314 -1.156 1.00 0.00 C ATOM 329 CG PHE A 24 1.105 5.615 -2.178 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.661 4.321 -1.961 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.750 6.254 -3.356 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.122 3.676 -2.900 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.034 5.614 -4.297 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.470 4.323 -4.070 1.00 0.00 C ATOM 0 H PHE A 24 0.307 8.381 -1.203 1.00 0.00 H new ATOM 0 HA PHE A 24 0.744 6.079 0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.511 7.117 -1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.694 5.611 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.930 3.810 -1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.090 7.262 -3.540 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.462 2.667 -2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.306 6.123 -5.210 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.081 3.821 -4.805 1.00 0.00 H new ATOM 344 N VAL A 25 2.714 7.068 1.861 1.00 0.00 N ATOM 345 CA VAL A 25 3.618 7.745 2.783 1.00 0.00 C ATOM 346 C VAL A 25 4.998 7.096 2.777 1.00 0.00 C ATOM 347 O VAL A 25 5.122 5.878 2.908 1.00 0.00 O ATOM 348 CB VAL A 25 3.066 7.737 4.220 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.045 8.405 5.173 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.708 8.422 4.272 1.00 0.00 C ATOM 0 H VAL A 25 2.625 6.064 2.019 1.00 0.00 H new ATOM 0 HA VAL A 25 3.703 8.776 2.441 1.00 0.00 H new ATOM 0 HB VAL A 25 2.939 6.702 4.536 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.637 8.389 6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.993 7.868 5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.207 9.437 4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.332 8.408 5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.808 9.454 3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.010 7.895 3.621 1.00 0.00 H new ATOM 360 N ASP A 26 6.031 7.916 2.624 1.00 0.00 N ATOM 361 CA ASP A 26 7.404 7.421 2.603 1.00 0.00 C ATOM 362 C ASP A 26 8.059 7.579 3.971 1.00 0.00 C ATOM 363 O ASP A 26 8.086 8.673 4.536 1.00 0.00 O ATOM 364 CB ASP A 26 8.219 8.164 1.544 1.00 0.00 C ATOM 365 CG ASP A 26 9.332 7.311 0.967 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.980 6.577 1.744 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.555 7.377 -0.259 1.00 0.00 O ATOM 0 H ASP A 26 5.945 8.926 2.513 1.00 0.00 H new ATOM 0 HA ASP A 26 7.379 6.360 2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.557 8.485 0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.646 9.065 1.984 1.00 0.00 H new ATOM 372 N HIS A 27 8.586 6.479 4.500 1.00 0.00 N ATOM 373 CA HIS A 27 9.242 6.496 5.802 1.00 0.00 C ATOM 374 C HIS A 27 10.646 7.083 5.696 1.00 0.00 C ATOM 375 O HIS A 27 11.000 8.006 6.428 1.00 0.00 O ATOM 376 CB HIS A 27 9.310 5.082 6.380 1.00 0.00 C ATOM 377 CG HIS A 27 7.977 4.537 6.790 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.394 4.809 8.010 1.00 0.00 N ATOM 379 CD2 HIS A 27 7.108 3.733 6.132 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.228 4.194 8.085 1.00 0.00 C ATOM 381 NE2 HIS A 27 6.030 3.534 6.959 1.00 0.00 N ATOM 0 H HIS A 27 8.571 5.565 4.047 1.00 0.00 H new ATOM 0 HA HIS A 27 8.654 7.126 6.469 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.753 4.417 5.639 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.974 5.083 7.244 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.239 3.324 5.141 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.551 4.226 8.926 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.210 2.969 6.739 1.00 0.00 H new ATOM 389 N ASN A 28 11.442 6.540 4.780 1.00 0.00 N ATOM 390 CA ASN A 28 12.808 7.009 4.580 1.00 0.00 C ATOM 391 C ASN A 28 12.822 8.468 4.135 1.00 0.00 C ATOM 392 O ASN A 28 13.555 9.289 4.688 1.00 0.00 O ATOM 393 CB ASN A 28 13.521 6.140 3.541 1.00 0.00 C ATOM 394 CG ASN A 28 13.825 4.748 4.061 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.645 4.576 4.963 1.00 0.00 O ATOM 396 ND2 ASN A 28 13.162 3.748 3.494 1.00 0.00 N ATOM 0 H ASN A 28 11.164 5.775 4.165 1.00 0.00 H new ATOM 0 HA ASN A 28 13.335 6.932 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.901 6.064 2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.451 6.624 3.243 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.323 2.789 3.803 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.491 3.938 2.749 1.00 0.00 H new ATOM 403 N ARG A 29 12.007 8.784 3.133 1.00 0.00 N ATOM 404 CA ARG A 29 11.926 10.143 2.614 1.00 0.00 C ATOM 405 C ARG A 29 11.134 11.040 3.561 1.00 0.00 C ATOM 406 O ARG A 29 11.378 12.245 3.640 1.00 0.00 O ATOM 407 CB ARG A 29 11.276 10.145 1.229 1.00 0.00 C ATOM 408 CG ARG A 29 12.269 9.987 0.089 1.00 0.00 C ATOM 409 CD ARG A 29 13.153 11.216 -0.054 1.00 0.00 C ATOM 410 NE ARG A 29 12.568 12.210 -0.950 1.00 0.00 N ATOM 411 CZ ARG A 29 13.193 13.320 -1.325 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.417 13.577 -0.885 1.00 0.00 N ATOM 413 NH2 ARG A 29 12.595 14.176 -2.144 1.00 0.00 N ATOM 0 H ARG A 29 11.394 8.117 2.665 1.00 0.00 H new ATOM 0 HA ARG A 29 12.940 10.535 2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.546 9.337 1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.728 11.078 1.096 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.890 9.109 0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.730 9.814 -0.843 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.314 11.663 0.927 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.130 10.917 -0.433 1.00 0.00 H new ATOM 0 HE ARG A 29 11.628 12.042 -1.307 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.881 12.921 -0.257 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.894 14.430 -1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.654 13.982 -2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.076 15.028 -2.431 1.00 0.00 H new ATOM 427 N ARG A 30 10.185 10.446 4.276 1.00 0.00 N ATOM 428 CA ARG A 30 9.356 11.192 5.216 1.00 0.00 C ATOM 429 C ARG A 30 8.560 12.277 4.496 1.00 0.00 C ATOM 430 O ARG A 30 8.452 13.406 4.977 1.00 0.00 O ATOM 431 CB ARG A 30 10.225 11.820 6.307 1.00 0.00 C ATOM 432 CG ARG A 30 10.681 10.831 7.367 1.00 0.00 C ATOM 433 CD ARG A 30 11.357 11.536 8.533 1.00 0.00 C ATOM 434 NE ARG A 30 11.932 10.590 9.485 1.00 0.00 N ATOM 435 CZ ARG A 30 12.188 10.888 10.754 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.919 12.101 11.221 1.00 0.00 N ATOM 437 NH2 ARG A 30 12.710 9.974 11.560 1.00 0.00 N ATOM 0 H ARG A 30 9.971 9.450 4.223 1.00 0.00 H new ATOM 0 HA ARG A 30 8.654 10.496 5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.102 12.274 5.845 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.666 12.623 6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.824 10.265 7.731 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.372 10.114 6.924 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.141 12.192 8.155 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.631 12.169 9.044 1.00 0.00 H new ATOM 0 HE ARG A 30 12.149 9.649 9.158 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.515 12.807 10.605 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.116 12.328 12.196 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.916 9.040 11.206 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.906 10.205 12.534 1.00 0.00 H new ATOM 451 N THR A 31 8.006 11.929 3.340 1.00 0.00 N ATOM 452 CA THR A 31 7.222 12.872 2.553 1.00 0.00 C ATOM 453 C THR A 31 5.876 12.274 2.157 1.00 0.00 C ATOM 454 O THR A 31 5.657 11.069 2.288 1.00 0.00 O ATOM 455 CB THR A 31 7.973 13.302 1.279 1.00 0.00 C ATOM 456 OG1 THR A 31 7.267 14.364 0.628 1.00 0.00 O ATOM 457 CG2 THR A 31 8.130 12.130 0.321 1.00 0.00 C ATOM 0 H THR A 31 8.086 11.000 2.927 1.00 0.00 H new ATOM 0 HA THR A 31 7.057 13.747 3.182 1.00 0.00 H new ATOM 0 HB THR A 31 8.964 13.650 1.569 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.752 14.632 -0.180 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.663 12.458 -0.571 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.694 11.335 0.809 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.146 11.757 0.038 1.00 0.00 H new ATOM 465 N THR A 32 4.975 13.123 1.673 1.00 0.00 N ATOM 466 CA THR A 32 3.651 12.679 1.258 1.00 0.00 C ATOM 467 C THR A 32 3.303 13.206 -0.129 1.00 0.00 C ATOM 468 O THR A 32 3.345 14.412 -0.375 1.00 0.00 O ATOM 469 CB THR A 32 2.568 13.134 2.255 1.00 0.00 C ATOM 470 OG1 THR A 32 2.721 14.529 2.541 1.00 0.00 O ATOM 471 CG2 THR A 32 2.652 12.334 3.547 1.00 0.00 C ATOM 0 H THR A 32 5.139 14.123 1.559 1.00 0.00 H new ATOM 0 HA THR A 32 3.677 11.590 1.233 1.00 0.00 H new ATOM 0 HB THR A 32 1.592 12.961 1.802 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.930 15.012 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.878 12.673 4.236 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.507 11.276 3.330 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.632 12.480 4.002 1.00 0.00 H new ATOM 479 N THR A 33 2.957 12.296 -1.034 1.00 0.00 N ATOM 480 CA THR A 33 2.602 12.670 -2.397 1.00 0.00 C ATOM 481 C THR A 33 1.364 11.915 -2.869 1.00 0.00 C ATOM 482 O THR A 33 1.196 10.732 -2.572 1.00 0.00 O ATOM 483 CB THR A 33 3.759 12.396 -3.375 1.00 0.00 C ATOM 484 OG1 THR A 33 3.440 12.915 -4.671 1.00 0.00 O ATOM 485 CG2 THR A 33 4.042 10.904 -3.476 1.00 0.00 C ATOM 0 H THR A 33 2.915 11.294 -0.847 1.00 0.00 H new ATOM 0 HA THR A 33 2.391 13.739 -2.386 1.00 0.00 H new ATOM 0 HB THR A 33 4.651 12.894 -2.995 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.182 12.738 -5.286 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.863 10.736 -4.173 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.315 10.518 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.151 10.388 -3.834 1.00 0.00 H new ATOM 493 N TYR A 34 0.501 12.606 -3.606 1.00 0.00 N ATOM 494 CA TYR A 34 -0.723 12.000 -4.117 1.00 0.00 C ATOM 495 C TYR A 34 -0.419 11.044 -5.266 1.00 0.00 C ATOM 496 O TYR A 34 -1.041 9.989 -5.391 1.00 0.00 O ATOM 497 CB TYR A 34 -1.695 13.085 -4.586 1.00 0.00 C ATOM 498 CG TYR A 34 -2.426 13.773 -3.455 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.322 13.076 -2.653 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.220 15.121 -3.187 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.991 13.700 -1.620 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.884 15.754 -2.155 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.769 15.040 -1.374 1.00 0.00 C ATOM 504 OH TYR A 34 -4.434 15.666 -0.344 1.00 0.00 O ATOM 0 H TYR A 34 0.626 13.585 -3.863 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.183 11.432 -3.308 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.144 13.831 -5.159 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.425 12.640 -5.262 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.498 12.027 -2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.528 15.683 -3.797 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.684 13.143 -1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.711 16.802 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.164 16.607 -0.305 1.00 0.00 H new ATOM 514 N ILE A 35 0.544 11.420 -6.101 1.00 0.00 N ATOM 515 CA ILE A 35 0.933 10.596 -7.238 1.00 0.00 C ATOM 516 C ILE A 35 1.377 9.209 -6.786 1.00 0.00 C ATOM 517 O ILE A 35 2.029 9.061 -5.752 1.00 0.00 O ATOM 518 CB ILE A 35 2.071 11.249 -8.044 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.667 12.654 -8.492 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.432 10.387 -9.245 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.423 12.680 -9.353 1.00 0.00 C ATOM 0 H ILE A 35 1.069 12.290 -6.011 1.00 0.00 H new ATOM 0 HA ILE A 35 0.054 10.504 -7.875 1.00 0.00 H new ATOM 0 HB ILE A 35 2.949 11.331 -7.403 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.502 13.274 -7.611 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.492 13.101 -9.046 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.238 10.862 -9.805 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.758 9.405 -8.903 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.559 10.276 -9.889 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.196 13.709 -9.633 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.590 12.087 -10.252 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.415 12.263 -8.794 1.00 0.00 H new ATOM 533 N ASP A 36 1.020 8.195 -7.566 1.00 0.00 N ATOM 534 CA ASP A 36 1.384 6.819 -7.248 1.00 0.00 C ATOM 535 C ASP A 36 2.774 6.487 -7.784 1.00 0.00 C ATOM 536 O ASP A 36 3.175 6.936 -8.858 1.00 0.00 O ATOM 537 CB ASP A 36 0.354 5.849 -7.828 1.00 0.00 C ATOM 538 CG ASP A 36 0.796 4.403 -7.720 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.756 4.021 -8.422 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.182 3.653 -6.932 1.00 0.00 O ATOM 0 H ASP A 36 0.478 8.300 -8.424 1.00 0.00 H new ATOM 0 HA ASP A 36 1.398 6.714 -6.163 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.595 5.976 -7.306 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.177 6.095 -8.875 1.00 0.00 H new ATOM 545 N PRO A 37 3.526 5.681 -7.020 1.00 0.00 N ATOM 546 CA PRO A 37 4.882 5.271 -7.398 1.00 0.00 C ATOM 547 C PRO A 37 4.888 4.313 -8.584 1.00 0.00 C ATOM 548 O PRO A 37 5.607 4.524 -9.562 1.00 0.00 O ATOM 549 CB PRO A 37 5.404 4.569 -6.142 1.00 0.00 C ATOM 550 CG PRO A 37 4.180 4.090 -5.440 1.00 0.00 C ATOM 551 CD PRO A 37 3.112 5.109 -5.728 1.00 0.00 C ATOM 0 HA PRO A 37 5.491 6.118 -7.713 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.064 3.740 -6.397 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.978 5.252 -5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.885 3.104 -5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.355 4.000 -4.368 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.125 4.650 -5.789 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.062 5.870 -4.949 1.00 0.00 H new ATOM 559 N ARG A 38 4.083 3.260 -8.493 1.00 0.00 N ATOM 560 CA ARG A 38 3.996 2.269 -9.560 1.00 0.00 C ATOM 561 C ARG A 38 3.917 2.945 -10.925 1.00 0.00 C ATOM 562 O ARG A 38 4.802 2.780 -11.765 1.00 0.00 O ATOM 563 CB ARG A 38 2.775 1.371 -9.352 1.00 0.00 C ATOM 564 CG ARG A 38 2.864 0.500 -8.110 1.00 0.00 C ATOM 565 CD ARG A 38 1.484 0.128 -7.591 1.00 0.00 C ATOM 566 NE ARG A 38 0.699 -0.592 -8.589 1.00 0.00 N ATOM 567 CZ ARG A 38 0.934 -1.852 -8.941 1.00 0.00 C ATOM 568 NH1 ARG A 38 1.926 -2.526 -8.377 1.00 0.00 N ATOM 569 NH2 ARG A 38 0.175 -2.437 -9.858 1.00 0.00 N ATOM 0 H ARG A 38 3.481 3.070 -7.691 1.00 0.00 H new ATOM 0 HA ARG A 38 4.898 1.658 -9.529 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.883 1.994 -9.285 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.652 0.731 -10.226 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.424 -0.406 -8.339 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.416 1.028 -7.333 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.587 -0.488 -6.698 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.952 1.032 -7.295 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.072 -0.101 -9.041 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.511 -2.078 -7.671 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.105 -3.493 -8.648 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.589 -1.920 -10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.355 -3.404 -10.128 1.00 0.00 H new ATOM 583 N THR A 39 2.850 3.708 -11.141 1.00 0.00 N ATOM 584 CA THR A 39 2.654 4.408 -12.404 1.00 0.00 C ATOM 585 C THR A 39 3.785 5.397 -12.666 1.00 0.00 C ATOM 586 O THR A 39 4.302 5.482 -13.779 1.00 0.00 O ATOM 587 CB THR A 39 1.311 5.163 -12.426 1.00 0.00 C ATOM 588 OG1 THR A 39 1.117 5.779 -13.704 1.00 0.00 O ATOM 589 CG2 THR A 39 1.269 6.223 -11.335 1.00 0.00 C ATOM 0 H THR A 39 2.108 3.857 -10.457 1.00 0.00 H new ATOM 0 HA THR A 39 2.649 3.650 -13.188 1.00 0.00 H new ATOM 0 HB THR A 39 0.512 4.445 -12.244 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.261 6.256 -13.711 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.312 6.743 -11.370 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.389 5.748 -10.361 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.076 6.938 -11.491 1.00 0.00 H new ATOM 597 N GLY A 40 4.163 6.143 -11.633 1.00 0.00 N ATOM 598 CA GLY A 40 5.231 7.116 -11.772 1.00 0.00 C ATOM 599 C GLY A 40 6.144 7.153 -10.563 1.00 0.00 C ATOM 600 O GLY A 40 7.255 6.624 -10.600 1.00 0.00 O ATOM 0 H GLY A 40 3.749 6.091 -10.702 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.818 6.881 -12.660 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.799 8.105 -11.928 1.00 0.00 H new TER 604 GLY A 40