USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 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 30 GLN : amide:sc= -2.86 K(o=-3.4,f=-1) USER MOD Set 1.2: A 32 HIS : no HD1:sc= -0.533 K(o=-3.4,f=-1) USER MOD Set 2.1: A 26 ASN : amide:sc= 1.06 K(o=2.4,f=-1.1) USER MOD Set 2.2: A 28 SER OG : rot -95:sc= 1.38 USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.101 (180deg=0) USER MOD Single : A 2 SER OG : rot 152:sc= 1.41 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.743 K(o=-0.74,f=-2.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 46:sc= 1.27 USER MOD Single : A 23 ASN : amide:sc= 0.452 K(o=0.45,f=-11!) USER MOD Single : A 24 HIS : no HD1:sc= 1.1 K(o=1.1,f=-5.1!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.00062) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0499 USER MOD Single : A 35 SER OG : rot -5:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.584 -3.441 -13.183 1.00 0.00 N ATOM 2 CA GLY A 1 -6.151 -3.798 -13.279 1.00 0.00 C ATOM 3 C GLY A 1 -5.901 -4.848 -14.335 1.00 0.00 C ATOM 4 O GLY A 1 -6.847 -5.370 -14.934 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.724 -2.471 -13.530 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.145 -4.099 -13.760 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.891 -3.502 -12.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.569 -2.906 -13.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.803 -4.164 -12.313 1.00 0.00 H new ATOM 10 N SER A 2 -4.634 -5.150 -14.576 1.00 0.00 N ATOM 11 CA SER A 2 -4.257 -6.155 -15.558 1.00 0.00 C ATOM 12 C SER A 2 -4.536 -7.583 -15.053 1.00 0.00 C ATOM 13 O SER A 2 -5.226 -8.349 -15.728 1.00 0.00 O ATOM 14 CB SER A 2 -2.783 -5.991 -15.942 1.00 0.00 C ATOM 15 OG SER A 2 -2.190 -4.897 -15.255 1.00 0.00 O ATOM 0 H SER A 2 -3.845 -4.710 -14.102 1.00 0.00 H new ATOM 0 HA SER A 2 -4.872 -6.003 -16.445 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.240 -6.907 -15.709 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.700 -5.836 -17.018 1.00 0.00 H new ATOM 0 HG SER A 2 -1.232 -5.065 -15.138 1.00 0.00 H new ATOM 21 N PRO A 3 -4.015 -7.977 -13.870 1.00 0.00 N ATOM 22 CA PRO A 3 -4.203 -9.329 -13.349 1.00 0.00 C ATOM 23 C PRO A 3 -5.484 -9.483 -12.533 1.00 0.00 C ATOM 24 O PRO A 3 -5.980 -8.518 -11.948 1.00 0.00 O ATOM 25 CB PRO A 3 -2.987 -9.494 -12.448 1.00 0.00 C ATOM 26 CG PRO A 3 -2.771 -8.134 -11.879 1.00 0.00 C ATOM 27 CD PRO A 3 -3.202 -7.156 -12.944 1.00 0.00 C ATOM 0 HA PRO A 3 -4.294 -10.069 -14.144 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.168 -10.230 -11.665 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.117 -9.834 -13.010 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.352 -7.997 -10.967 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.724 -7.985 -11.615 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.783 -6.336 -12.522 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.345 -6.713 -13.450 1.00 0.00 H new ATOM 35 N PRO A 4 -6.045 -10.701 -12.494 1.00 0.00 N ATOM 36 CA PRO A 4 -7.152 -11.023 -11.601 1.00 0.00 C ATOM 37 C PRO A 4 -6.694 -10.978 -10.148 1.00 0.00 C ATOM 38 O PRO A 4 -5.703 -11.620 -9.784 1.00 0.00 O ATOM 39 CB PRO A 4 -7.554 -12.451 -11.998 1.00 0.00 C ATOM 40 CG PRO A 4 -6.897 -12.695 -13.314 1.00 0.00 C ATOM 41 CD PRO A 4 -5.656 -11.851 -13.321 1.00 0.00 C ATOM 0 HA PRO A 4 -7.979 -10.318 -11.686 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.222 -13.174 -11.253 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.637 -12.547 -12.076 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.652 -13.750 -13.438 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.558 -12.423 -14.137 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.802 -12.382 -12.900 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.377 -11.548 -14.330 1.00 0.00 H new ATOM 49 N LEU A 5 -7.399 -10.208 -9.332 1.00 0.00 N ATOM 50 CA LEU A 5 -7.012 -10.013 -7.942 1.00 0.00 C ATOM 51 C LEU A 5 -7.226 -11.287 -7.136 1.00 0.00 C ATOM 52 O LEU A 5 -8.354 -11.765 -7.004 1.00 0.00 O ATOM 53 CB LEU A 5 -7.800 -8.855 -7.323 1.00 0.00 C ATOM 54 CG LEU A 5 -6.998 -7.967 -6.368 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.777 -7.393 -7.069 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.868 -6.848 -5.824 1.00 0.00 C ATOM 0 H LEU A 5 -8.243 -9.707 -9.609 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.951 -9.766 -7.918 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.197 -8.234 -8.126 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.655 -9.264 -6.784 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.660 -8.581 -5.533 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.220 -6.765 -6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.139 -8.207 -7.413 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.095 -6.795 -7.923 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.281 -6.227 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.235 -6.238 -6.650 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.714 -7.274 -5.284 1.00 0.00 H new ATOM 68 N PRO A 6 -6.136 -11.859 -6.602 1.00 0.00 N ATOM 69 CA PRO A 6 -6.193 -13.087 -5.808 1.00 0.00 C ATOM 70 C PRO A 6 -7.007 -12.911 -4.527 1.00 0.00 C ATOM 71 O PRO A 6 -7.066 -11.814 -3.959 1.00 0.00 O ATOM 72 CB PRO A 6 -4.722 -13.382 -5.478 1.00 0.00 C ATOM 73 CG PRO A 6 -3.933 -12.575 -6.451 1.00 0.00 C ATOM 74 CD PRO A 6 -4.760 -11.356 -6.734 1.00 0.00 C ATOM 0 HA PRO A 6 -6.685 -13.895 -6.349 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.485 -13.103 -4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.502 -14.445 -5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.962 -12.302 -6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.743 -13.139 -7.364 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.553 -10.553 -6.026 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.568 -10.959 -7.731 1.00 0.00 H new ATOM 82 N PRO A 7 -7.640 -13.995 -4.057 1.00 0.00 N ATOM 83 CA PRO A 7 -8.511 -13.965 -2.880 1.00 0.00 C ATOM 84 C PRO A 7 -7.765 -13.536 -1.625 1.00 0.00 C ATOM 85 O PRO A 7 -6.912 -14.263 -1.106 1.00 0.00 O ATOM 86 CB PRO A 7 -9.004 -15.412 -2.756 1.00 0.00 C ATOM 87 CG PRO A 7 -8.782 -16.008 -4.104 1.00 0.00 C ATOM 88 CD PRO A 7 -7.552 -15.338 -4.638 1.00 0.00 C ATOM 0 HA PRO A 7 -9.320 -13.242 -2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.451 -15.954 -1.988 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.057 -15.448 -2.476 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.644 -17.087 -4.039 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.638 -15.835 -4.756 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.643 -15.854 -4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.547 -15.309 -5.728 1.00 0.00 H new ATOM 96 N GLY A 8 -8.077 -12.339 -1.157 1.00 0.00 N ATOM 97 CA GLY A 8 -7.425 -11.805 0.016 1.00 0.00 C ATOM 98 C GLY A 8 -6.927 -10.394 -0.213 1.00 0.00 C ATOM 99 O GLY A 8 -6.724 -9.644 0.738 1.00 0.00 O ATOM 0 H GLY A 8 -8.776 -11.724 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.121 -11.813 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.587 -12.446 0.290 1.00 0.00 H new ATOM 103 N TRP A 9 -6.740 -10.027 -1.475 1.00 0.00 N ATOM 104 CA TRP A 9 -6.281 -8.686 -1.826 1.00 0.00 C ATOM 105 C TRP A 9 -7.449 -7.705 -1.836 1.00 0.00 C ATOM 106 O TRP A 9 -8.518 -8.007 -2.366 1.00 0.00 O ATOM 107 CB TRP A 9 -5.601 -8.699 -3.196 1.00 0.00 C ATOM 108 CG TRP A 9 -4.262 -9.367 -3.189 1.00 0.00 C ATOM 109 CD1 TRP A 9 -4.000 -10.682 -3.446 1.00 0.00 C ATOM 110 CD2 TRP A 9 -3.001 -8.752 -2.906 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.650 -10.919 -3.350 1.00 0.00 N ATOM 112 CE2 TRP A 9 -2.016 -9.751 -3.011 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.610 -7.453 -2.574 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.664 -9.490 -2.795 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.271 -7.195 -2.359 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.311 -8.210 -2.468 1.00 0.00 C ATOM 0 H TRP A 9 -6.899 -10.640 -2.275 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.560 -8.364 -1.075 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.249 -9.208 -3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.485 -7.673 -3.546 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.744 -11.426 -3.689 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.193 -11.818 -3.506 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.342 -6.664 -2.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.078 -10.270 -2.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.958 -6.194 -2.102 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.728 -7.977 -2.290 1.00 0.00 H new ATOM 127 N GLU A 10 -7.247 -6.536 -1.240 1.00 0.00 N ATOM 128 CA GLU A 10 -8.293 -5.527 -1.176 1.00 0.00 C ATOM 129 C GLU A 10 -7.782 -4.183 -1.702 1.00 0.00 C ATOM 130 O GLU A 10 -6.657 -3.784 -1.406 1.00 0.00 O ATOM 131 CB GLU A 10 -8.779 -5.395 0.268 1.00 0.00 C ATOM 132 CG GLU A 10 -9.794 -4.289 0.483 1.00 0.00 C ATOM 133 CD GLU A 10 -10.353 -4.275 1.886 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.578 -4.477 2.841 1.00 0.00 O ATOM 135 OE2 GLU A 10 -11.573 -4.053 2.045 1.00 0.00 O ATOM 0 H GLU A 10 -6.370 -6.265 -0.795 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.127 -5.834 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.219 -6.342 0.580 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.920 -5.215 0.914 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.327 -3.327 0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.611 -4.408 -0.228 1.00 0.00 H new ATOM 142 N GLU A 11 -8.605 -3.500 -2.492 1.00 0.00 N ATOM 143 CA GLU A 11 -8.235 -2.203 -3.052 1.00 0.00 C ATOM 144 C GLU A 11 -8.477 -1.088 -2.039 1.00 0.00 C ATOM 145 O GLU A 11 -9.622 -0.794 -1.681 1.00 0.00 O ATOM 146 CB GLU A 11 -9.028 -1.920 -4.327 1.00 0.00 C ATOM 147 CG GLU A 11 -8.370 -0.885 -5.226 1.00 0.00 C ATOM 148 CD GLU A 11 -9.102 -0.703 -6.537 1.00 0.00 C ATOM 149 OE1 GLU A 11 -10.330 -0.484 -6.511 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.457 -0.780 -7.606 1.00 0.00 O ATOM 0 H GLU A 11 -9.535 -3.823 -2.760 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.173 -2.235 -3.295 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.152 -2.849 -4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.026 -1.575 -4.057 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.327 0.070 -4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.342 -1.185 -5.427 1.00 0.00 H new ATOM 157 N LYS A 12 -7.400 -0.478 -1.578 1.00 0.00 N ATOM 158 CA LYS A 12 -7.482 0.582 -0.588 1.00 0.00 C ATOM 159 C LYS A 12 -6.614 1.760 -0.999 1.00 0.00 C ATOM 160 O LYS A 12 -5.460 1.579 -1.357 1.00 0.00 O ATOM 161 CB LYS A 12 -7.036 0.062 0.778 1.00 0.00 C ATOM 162 CG LYS A 12 -8.186 -0.320 1.692 1.00 0.00 C ATOM 163 CD LYS A 12 -7.764 -0.300 3.152 1.00 0.00 C ATOM 164 CE LYS A 12 -8.891 -0.753 4.064 1.00 0.00 C ATOM 165 NZ LYS A 12 -9.910 0.315 4.256 1.00 0.00 N ATOM 0 H LYS A 12 -6.450 -0.701 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.518 0.914 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.394 -0.807 0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.433 0.826 1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.016 0.370 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.547 -1.315 1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.899 -0.949 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.454 0.708 3.428 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.367 -1.638 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.481 -1.043 5.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.663 -0.032 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.461 1.151 4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.319 0.574 3.336 1.00 0.00 H new ATOM 179 N VAL A 13 -7.165 2.960 -0.961 1.00 0.00 N ATOM 180 CA VAL A 13 -6.373 4.154 -1.224 1.00 0.00 C ATOM 181 C VAL A 13 -5.780 4.677 0.082 1.00 0.00 C ATOM 182 O VAL A 13 -6.367 4.496 1.153 1.00 0.00 O ATOM 183 CB VAL A 13 -7.204 5.260 -1.926 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.768 6.255 -0.932 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.366 5.986 -2.961 1.00 0.00 C ATOM 0 H VAL A 13 -8.148 3.136 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.567 3.879 -1.904 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.039 4.767 -2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.343 7.013 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.416 5.736 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.951 6.732 -0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.968 6.757 -3.441 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.506 6.447 -2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.020 5.276 -3.712 1.00 0.00 H new ATOM 195 N ASP A 14 -4.612 5.295 0.000 1.00 0.00 N ATOM 196 CA ASP A 14 -3.952 5.823 1.187 1.00 0.00 C ATOM 197 C ASP A 14 -4.273 7.305 1.380 1.00 0.00 C ATOM 198 O ASP A 14 -4.984 7.907 0.571 1.00 0.00 O ATOM 199 CB ASP A 14 -2.435 5.583 1.106 1.00 0.00 C ATOM 200 CG ASP A 14 -1.644 6.793 0.650 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.036 7.425 -0.349 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.624 7.115 1.294 1.00 0.00 O ATOM 0 H ASP A 14 -4.102 5.444 -0.871 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.333 5.292 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.073 5.274 2.087 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.244 4.757 0.421 1.00 0.00 H new ATOM 207 N ASN A 15 -3.741 7.881 2.452 1.00 0.00 N ATOM 208 CA ASN A 15 -4.014 9.271 2.814 1.00 0.00 C ATOM 209 C ASN A 15 -3.514 10.263 1.759 1.00 0.00 C ATOM 210 O ASN A 15 -4.045 11.370 1.647 1.00 0.00 O ATOM 211 CB ASN A 15 -3.381 9.592 4.174 1.00 0.00 C ATOM 212 CG ASN A 15 -1.917 9.985 4.076 1.00 0.00 C ATOM 213 OD1 ASN A 15 -1.569 11.160 4.182 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.049 9.002 3.885 1.00 0.00 N ATOM 0 H ASN A 15 -3.110 7.401 3.094 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.097 9.381 2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.937 10.403 4.644 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.474 8.723 4.825 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.052 9.207 3.821 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.378 8.040 3.802 1.00 0.00 H new ATOM 221 N LEU A 16 -2.512 9.873 0.980 1.00 0.00 N ATOM 222 CA LEU A 16 -1.919 10.780 0.001 1.00 0.00 C ATOM 223 C LEU A 16 -2.519 10.569 -1.386 1.00 0.00 C ATOM 224 O LEU A 16 -2.149 11.248 -2.344 1.00 0.00 O ATOM 225 CB LEU A 16 -0.402 10.604 -0.050 1.00 0.00 C ATOM 226 CG LEU A 16 0.400 11.801 0.463 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.856 11.565 1.893 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.594 12.071 -0.439 1.00 0.00 C ATOM 0 H LEU A 16 -2.095 8.943 1.005 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.144 11.798 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.132 9.726 0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.108 10.402 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.247 12.678 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.425 12.427 2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.014 11.422 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.485 10.676 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.152 12.926 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.241 11.194 -0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.246 12.286 -1.449 1.00 0.00 H new ATOM 240 N GLY A 17 -3.437 9.618 -1.488 1.00 0.00 N ATOM 241 CA GLY A 17 -4.145 9.398 -2.735 1.00 0.00 C ATOM 242 C GLY A 17 -3.524 8.312 -3.588 1.00 0.00 C ATOM 243 O GLY A 17 -3.733 8.275 -4.803 1.00 0.00 O ATOM 0 H GLY A 17 -3.705 8.993 -0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.179 9.133 -2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.167 10.329 -3.302 1.00 0.00 H new ATOM 247 N ARG A 18 -2.770 7.422 -2.962 1.00 0.00 N ATOM 248 CA ARG A 18 -2.159 6.315 -3.681 1.00 0.00 C ATOM 249 C ARG A 18 -2.983 5.057 -3.473 1.00 0.00 C ATOM 250 O ARG A 18 -2.934 4.443 -2.408 1.00 0.00 O ATOM 251 CB ARG A 18 -0.708 6.066 -3.235 1.00 0.00 C ATOM 252 CG ARG A 18 -0.017 7.272 -2.618 1.00 0.00 C ATOM 253 CD ARG A 18 1.072 6.832 -1.655 1.00 0.00 C ATOM 254 NE ARG A 18 2.160 7.799 -1.548 1.00 0.00 N ATOM 255 CZ ARG A 18 2.510 8.388 -0.406 1.00 0.00 C ATOM 256 NH1 ARG A 18 1.785 8.205 0.691 1.00 0.00 N ATOM 257 NH2 ARG A 18 3.562 9.194 -0.363 1.00 0.00 N ATOM 0 H ARG A 18 -2.567 7.444 -1.963 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.137 6.578 -4.738 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.699 5.250 -2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.129 5.734 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.414 7.892 -3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.748 7.887 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.636 6.673 -0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.475 5.874 -1.983 1.00 0.00 H new ATOM 0 HE ARG A 18 2.680 8.036 -2.393 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.956 7.611 0.661 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.057 8.658 1.563 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.108 9.366 -1.207 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.825 9.642 0.514 1.00 0.00 H new ATOM 271 N THR A 19 -3.778 4.714 -4.472 1.00 0.00 N ATOM 272 CA THR A 19 -4.583 3.507 -4.434 1.00 0.00 C ATOM 273 C THR A 19 -3.691 2.267 -4.452 1.00 0.00 C ATOM 274 O THR A 19 -3.054 1.963 -5.463 1.00 0.00 O ATOM 275 CB THR A 19 -5.542 3.459 -5.638 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.549 4.736 -6.302 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.951 3.091 -5.196 1.00 0.00 C ATOM 0 H THR A 19 -3.883 5.261 -5.327 1.00 0.00 H new ATOM 0 HA THR A 19 -5.163 3.520 -3.512 1.00 0.00 H new ATOM 0 HB THR A 19 -5.193 2.693 -6.330 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.158 4.703 -7.069 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.609 3.064 -6.064 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.938 2.111 -4.719 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.316 3.835 -4.487 1.00 0.00 H new ATOM 285 N TYR A 20 -3.643 1.564 -3.335 1.00 0.00 N ATOM 286 CA TYR A 20 -2.819 0.377 -3.221 1.00 0.00 C ATOM 287 C TYR A 20 -3.689 -0.856 -3.054 1.00 0.00 C ATOM 288 O TYR A 20 -4.920 -0.770 -3.047 1.00 0.00 O ATOM 289 CB TYR A 20 -1.835 0.496 -2.045 1.00 0.00 C ATOM 290 CG TYR A 20 -2.484 0.723 -0.694 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.850 -0.347 0.113 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.728 2.008 -0.227 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.438 -0.142 1.344 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.316 2.219 1.005 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.672 1.142 1.784 1.00 0.00 C ATOM 296 OH TYR A 20 -4.265 1.352 3.009 1.00 0.00 O ATOM 0 H TYR A 20 -4.167 1.797 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.240 0.280 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.237 -0.414 -1.997 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.149 1.319 -2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.671 -1.356 -0.229 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.454 2.856 -0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.714 -0.985 1.960 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.496 3.225 1.355 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.357 2.315 3.167 1.00 0.00 H new ATOM 306 N TYR A 21 -3.048 -1.999 -2.928 1.00 0.00 N ATOM 307 CA TYR A 21 -3.750 -3.243 -2.706 1.00 0.00 C ATOM 308 C TYR A 21 -3.233 -3.888 -1.441 1.00 0.00 C ATOM 309 O TYR A 21 -2.045 -4.188 -1.324 1.00 0.00 O ATOM 310 CB TYR A 21 -3.589 -4.181 -3.903 1.00 0.00 C ATOM 311 CG TYR A 21 -4.365 -3.715 -5.111 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.710 -4.025 -5.251 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.763 -2.945 -6.097 1.00 0.00 C ATOM 314 CE1 TYR A 21 -6.434 -3.587 -6.340 1.00 0.00 C ATOM 315 CE2 TYR A 21 -4.484 -2.505 -7.190 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.816 -2.827 -7.306 1.00 0.00 C ATOM 317 OH TYR A 21 -6.533 -2.383 -8.392 1.00 0.00 O ATOM 0 H TYR A 21 -2.033 -2.091 -2.976 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.815 -3.038 -2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.533 -4.258 -4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.922 -5.181 -3.625 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.199 -4.620 -4.494 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.718 -2.687 -6.008 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.480 -3.839 -6.434 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.003 -1.909 -7.952 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.392 -2.020 -8.091 1.00 0.00 H new ATOM 327 N VAL A 22 -4.124 -4.067 -0.489 1.00 0.00 N ATOM 328 CA VAL A 22 -3.758 -4.621 0.791 1.00 0.00 C ATOM 329 C VAL A 22 -4.155 -6.085 0.872 1.00 0.00 C ATOM 330 O VAL A 22 -5.339 -6.428 0.873 1.00 0.00 O ATOM 331 CB VAL A 22 -4.387 -3.823 1.959 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.884 -3.624 1.764 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.100 -4.491 3.298 1.00 0.00 C ATOM 0 H VAL A 22 -5.113 -3.834 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.675 -4.546 0.885 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.922 -2.837 1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.289 -3.060 2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.061 -3.074 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.376 -4.595 1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.554 -3.909 4.100 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.518 -5.498 3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.023 -4.545 3.454 1.00 0.00 H new ATOM 343 N ASN A 23 -3.158 -6.947 0.894 1.00 0.00 N ATOM 344 CA ASN A 23 -3.392 -8.361 1.095 1.00 0.00 C ATOM 345 C ASN A 23 -3.892 -8.576 2.519 1.00 0.00 C ATOM 346 O ASN A 23 -3.419 -7.930 3.449 1.00 0.00 O ATOM 347 CB ASN A 23 -2.100 -9.145 0.852 1.00 0.00 C ATOM 348 CG ASN A 23 -2.301 -10.649 0.814 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.384 -11.160 1.099 1.00 0.00 O ATOM 350 ND2 ASN A 23 -1.249 -11.369 0.469 1.00 0.00 N ATOM 0 H ASN A 23 -2.178 -6.692 0.775 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.142 -8.719 0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.660 -8.821 -0.091 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.384 -8.902 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.317 -12.386 0.432 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.368 -10.908 0.240 1.00 0.00 H new ATOM 357 N HIS A 24 -4.867 -9.443 2.687 1.00 0.00 N ATOM 358 CA HIS A 24 -5.412 -9.716 4.005 1.00 0.00 C ATOM 359 C HIS A 24 -4.694 -10.895 4.642 1.00 0.00 C ATOM 360 O HIS A 24 -4.805 -11.127 5.843 1.00 0.00 O ATOM 361 CB HIS A 24 -6.911 -10.002 3.914 1.00 0.00 C ATOM 362 CG HIS A 24 -7.767 -8.773 3.905 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.068 -8.774 4.349 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.513 -7.501 3.492 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.581 -7.567 4.213 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.661 -6.775 3.696 1.00 0.00 N ATOM 0 H HIS A 24 -5.300 -9.972 1.930 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.261 -8.835 4.629 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.107 -10.575 3.008 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.202 -10.629 4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.585 -7.132 3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.586 -7.275 4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.783 -5.785 3.483 1.00 0.00 H new ATOM 375 N ASN A 25 -3.945 -11.632 3.829 1.00 0.00 N ATOM 376 CA ASN A 25 -3.261 -12.828 4.301 1.00 0.00 C ATOM 377 C ASN A 25 -1.921 -12.464 4.940 1.00 0.00 C ATOM 378 O ASN A 25 -1.810 -12.383 6.163 1.00 0.00 O ATOM 379 CB ASN A 25 -3.059 -13.804 3.144 1.00 0.00 C ATOM 380 CG ASN A 25 -3.774 -15.120 3.367 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.503 -15.835 4.332 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.697 -15.441 2.471 1.00 0.00 N ATOM 0 H ASN A 25 -3.797 -11.422 2.842 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.878 -13.309 5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.420 -13.349 2.222 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.993 -13.991 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.218 -16.313 2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.887 -14.816 1.688 1.00 0.00 H new ATOM 389 N ASN A 26 -0.906 -12.237 4.112 1.00 0.00 N ATOM 390 CA ASN A 26 0.399 -11.795 4.607 1.00 0.00 C ATOM 391 C ASN A 26 0.341 -10.312 4.977 1.00 0.00 C ATOM 392 O ASN A 26 1.108 -9.834 5.815 1.00 0.00 O ATOM 393 CB ASN A 26 1.484 -12.077 3.553 1.00 0.00 C ATOM 394 CG ASN A 26 2.479 -10.944 3.374 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.310 -10.090 2.507 1.00 0.00 O ATOM 396 ND2 ASN A 26 3.517 -10.932 4.192 1.00 0.00 N ATOM 0 H ASN A 26 -0.958 -12.350 3.100 1.00 0.00 H new ATOM 0 HA ASN A 26 0.657 -12.353 5.507 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.024 -12.981 3.835 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.003 -12.279 2.596 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.217 -10.194 4.117 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.618 -11.661 4.898 1.00 0.00 H new ATOM 403 N ARG A 27 -0.610 -9.612 4.359 1.00 0.00 N ATOM 404 CA ARG A 27 -0.888 -8.197 4.632 1.00 0.00 C ATOM 405 C ARG A 27 0.183 -7.270 4.059 1.00 0.00 C ATOM 406 O ARG A 27 0.736 -6.423 4.763 1.00 0.00 O ATOM 407 CB ARG A 27 -1.091 -7.926 6.126 1.00 0.00 C ATOM 408 CG ARG A 27 -2.182 -8.770 6.767 1.00 0.00 C ATOM 409 CD ARG A 27 -3.203 -7.899 7.481 1.00 0.00 C ATOM 410 NE ARG A 27 -2.606 -7.144 8.585 1.00 0.00 N ATOM 411 CZ ARG A 27 -3.202 -6.944 9.759 1.00 0.00 C ATOM 412 NH1 ARG A 27 -4.444 -7.368 9.956 1.00 0.00 N ATOM 413 NH2 ARG A 27 -2.568 -6.293 10.728 1.00 0.00 N ATOM 0 H ARG A 27 -1.218 -10.014 3.645 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.824 -7.974 4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.152 -8.108 6.648 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.333 -6.872 6.264 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.680 -9.367 6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.736 -9.468 7.476 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.650 -7.206 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.009 -8.525 7.864 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.677 -6.747 8.446 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.944 -7.848 9.208 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.899 -7.214 10.856 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.622 -5.945 10.574 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.027 -6.142 11.626 1.00 0.00 H new ATOM 427 N SER A 28 0.467 -7.442 2.779 1.00 0.00 N ATOM 428 CA SER A 28 1.314 -6.518 2.048 1.00 0.00 C ATOM 429 C SER A 28 0.496 -5.316 1.574 1.00 0.00 C ATOM 430 O SER A 28 -0.475 -5.470 0.833 1.00 0.00 O ATOM 431 CB SER A 28 1.930 -7.236 0.852 1.00 0.00 C ATOM 432 OG SER A 28 1.341 -8.517 0.679 1.00 0.00 O ATOM 0 H SER A 28 0.119 -8.222 2.221 1.00 0.00 H new ATOM 0 HA SER A 28 2.108 -6.161 2.704 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.788 -6.640 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.005 -7.341 0.998 1.00 0.00 H new ATOM 0 HG SER A 28 1.896 -9.194 1.118 1.00 0.00 H new ATOM 438 N THR A 29 0.876 -4.127 2.018 1.00 0.00 N ATOM 439 CA THR A 29 0.203 -2.903 1.606 1.00 0.00 C ATOM 440 C THR A 29 0.966 -2.247 0.463 1.00 0.00 C ATOM 441 O THR A 29 1.551 -1.176 0.619 1.00 0.00 O ATOM 442 CB THR A 29 0.097 -1.918 2.784 1.00 0.00 C ATOM 443 OG1 THR A 29 1.195 -2.126 3.683 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.214 -2.105 3.533 1.00 0.00 C ATOM 0 H THR A 29 1.650 -3.983 2.666 1.00 0.00 H new ATOM 0 HA THR A 29 -0.802 -3.162 1.272 1.00 0.00 H new ATOM 0 HB THR A 29 0.128 -0.903 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.128 -1.498 4.432 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.264 -1.397 4.361 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.049 -1.930 2.854 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.269 -3.122 3.921 1.00 0.00 H new ATOM 452 N GLN A 30 0.964 -2.903 -0.684 1.00 0.00 N ATOM 453 CA GLN A 30 1.785 -2.476 -1.805 1.00 0.00 C ATOM 454 C GLN A 30 0.947 -1.792 -2.881 1.00 0.00 C ATOM 455 O GLN A 30 -0.105 -2.296 -3.281 1.00 0.00 O ATOM 456 CB GLN A 30 2.524 -3.678 -2.389 1.00 0.00 C ATOM 457 CG GLN A 30 1.629 -4.879 -2.633 1.00 0.00 C ATOM 458 CD GLN A 30 2.240 -5.866 -3.568 1.00 0.00 C ATOM 459 OE1 GLN A 30 3.219 -6.538 -3.247 1.00 0.00 O ATOM 460 NE2 GLN A 30 1.662 -5.960 -4.730 1.00 0.00 N ATOM 0 H GLN A 30 0.402 -3.735 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 30 2.510 -1.748 -1.441 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.991 -3.386 -3.330 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.327 -3.965 -1.711 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.415 -5.368 -1.682 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.676 -4.541 -3.039 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.852 -5.379 -4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.019 -6.615 -5.426 1.00 0.00 H new ATOM 469 N TRP A 31 1.426 -0.649 -3.357 1.00 0.00 N ATOM 470 CA TRP A 31 0.706 0.123 -4.365 1.00 0.00 C ATOM 471 C TRP A 31 1.110 -0.285 -5.772 1.00 0.00 C ATOM 472 O TRP A 31 0.455 0.097 -6.737 1.00 0.00 O ATOM 473 CB TRP A 31 0.923 1.637 -4.199 1.00 0.00 C ATOM 474 CG TRP A 31 1.823 2.030 -3.065 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.165 1.800 -2.955 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.445 2.757 -1.892 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.636 2.314 -1.774 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.600 2.909 -1.104 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.239 3.284 -1.427 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.583 3.570 0.120 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.225 3.941 -0.215 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.388 4.079 0.546 1.00 0.00 C ATOM 0 H TRP A 31 2.310 -0.235 -3.062 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.351 -0.096 -4.215 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.338 2.033 -5.126 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.047 2.114 -4.055 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.767 1.288 -3.691 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.601 2.262 -1.448 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.667 3.179 -2.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.480 3.677 0.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.702 4.356 0.153 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.342 4.599 1.491 1.00 0.00 H new ATOM 493 N HIS A 32 2.171 -1.072 -5.902 1.00 0.00 N ATOM 494 CA HIS A 32 2.619 -1.495 -7.227 1.00 0.00 C ATOM 495 C HIS A 32 1.719 -2.593 -7.778 1.00 0.00 C ATOM 496 O HIS A 32 1.980 -3.132 -8.854 1.00 0.00 O ATOM 497 CB HIS A 32 4.090 -1.943 -7.214 1.00 0.00 C ATOM 498 CG HIS A 32 4.366 -3.289 -6.620 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.671 -3.467 -5.292 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.423 -4.517 -7.186 1.00 0.00 C ATOM 501 CE1 HIS A 32 4.906 -4.742 -5.064 1.00 0.00 C ATOM 502 NE2 HIS A 32 4.761 -5.400 -6.196 1.00 0.00 N ATOM 0 H HIS A 32 2.729 -1.425 -5.125 1.00 0.00 H new ATOM 0 HA HIS A 32 2.548 -0.631 -7.888 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.458 -1.939 -8.240 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.669 -1.201 -6.665 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.237 -4.755 -8.223 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.172 -5.175 -4.111 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.881 -6.406 -6.316 1.00 0.00 H new ATOM 511 N ARG A 33 0.653 -2.903 -7.028 1.00 0.00 N ATOM 512 CA ARG A 33 -0.313 -3.939 -7.398 1.00 0.00 C ATOM 513 C ARG A 33 0.356 -5.316 -7.357 1.00 0.00 C ATOM 514 O ARG A 33 1.570 -5.423 -7.507 1.00 0.00 O ATOM 515 CB ARG A 33 -0.917 -3.659 -8.784 1.00 0.00 C ATOM 516 CG ARG A 33 -1.779 -2.401 -8.845 1.00 0.00 C ATOM 517 CD ARG A 33 -0.976 -1.156 -9.191 1.00 0.00 C ATOM 518 NE ARG A 33 -1.811 -0.117 -9.792 1.00 0.00 N ATOM 519 CZ ARG A 33 -1.876 1.147 -9.355 1.00 0.00 C ATOM 520 NH1 ARG A 33 -1.173 1.536 -8.297 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.652 2.026 -9.976 1.00 0.00 N ATOM 0 H ARG A 33 0.438 -2.439 -6.145 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.130 -3.928 -6.676 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.108 -3.568 -9.509 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.521 -4.515 -9.085 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.565 -2.540 -9.587 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.271 -2.256 -7.883 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.505 -0.766 -8.289 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.174 -1.421 -9.880 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.382 -0.372 -10.598 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.576 0.869 -7.808 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.231 2.502 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.200 1.739 -10.787 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.701 2.989 -9.642 1.00 0.00 H new ATOM 535 N PRO A 34 -0.404 -6.395 -7.113 1.00 0.00 N ATOM 536 CA PRO A 34 0.181 -7.735 -7.009 1.00 0.00 C ATOM 537 C PRO A 34 0.841 -8.172 -8.309 1.00 0.00 C ATOM 538 O PRO A 34 1.697 -9.053 -8.331 1.00 0.00 O ATOM 539 CB PRO A 34 -0.999 -8.643 -6.653 1.00 0.00 C ATOM 540 CG PRO A 34 -2.109 -7.728 -6.240 1.00 0.00 C ATOM 541 CD PRO A 34 -1.860 -6.405 -6.910 1.00 0.00 C ATOM 0 HA PRO A 34 0.975 -7.772 -6.263 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.293 -9.254 -7.506 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.736 -9.327 -5.846 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.075 -8.135 -6.537 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.131 -7.613 -5.156 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.398 -6.325 -7.855 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.185 -5.572 -6.287 1.00 0.00 H new ATOM 549 N SER A 35 0.439 -7.517 -9.374 1.00 0.00 N ATOM 550 CA SER A 35 1.013 -7.707 -10.696 1.00 0.00 C ATOM 551 C SER A 35 0.665 -6.504 -11.569 1.00 0.00 C ATOM 552 O SER A 35 -0.388 -5.893 -11.391 1.00 0.00 O ATOM 553 CB SER A 35 0.488 -8.992 -11.346 1.00 0.00 C ATOM 554 OG SER A 35 0.889 -10.143 -10.622 1.00 0.00 O ATOM 0 H SER A 35 -0.309 -6.824 -9.350 1.00 0.00 H new ATOM 0 HA SER A 35 2.095 -7.797 -10.599 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.600 -8.955 -11.399 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.855 -9.059 -12.370 1.00 0.00 H new ATOM 0 HG SER A 35 1.495 -9.880 -9.898 1.00 0.00 H new ATOM 560 N LEU A 36 1.550 -6.157 -12.485 1.00 0.00 N ATOM 561 CA LEU A 36 1.294 -5.068 -13.413 1.00 0.00 C ATOM 562 C LEU A 36 1.386 -5.588 -14.838 1.00 0.00 C ATOM 563 O LEU A 36 2.430 -6.189 -15.178 1.00 0.00 O ATOM 564 CB LEU A 36 2.294 -3.924 -13.205 1.00 0.00 C ATOM 565 CG LEU A 36 1.688 -2.517 -13.140 1.00 0.00 C ATOM 566 CD1 LEU A 36 0.939 -2.190 -14.425 1.00 0.00 C ATOM 567 CD2 LEU A 36 0.770 -2.390 -11.936 1.00 0.00 C ATOM 568 OXT LEU A 36 0.416 -5.421 -15.602 1.00 0.00 O ATOM 0 H LEU A 36 2.454 -6.613 -12.607 1.00 0.00 H new ATOM 0 HA LEU A 36 0.293 -4.679 -13.229 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.841 -4.107 -12.280 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.022 -3.950 -14.016 1.00 0.00 H new ATOM 0 HG LEU A 36 2.501 -1.799 -13.031 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.518 -1.187 -14.355 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.627 -2.237 -15.269 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.135 -2.912 -14.571 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.348 -1.385 -11.904 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.036 -3.120 -12.014 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.338 -2.574 -11.024 1.00 0.00 H new TER 580 LEU A 36