USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 512 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.218 K(o=-0.22,f=-0.76) USER MOD Single : A 14 ASN : amide:sc= -0.0123 K(o=-0.012,f=-1) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 22 TYR OH : rot 175:sc= -0.0291 USER MOD Single : A 23 MET CE :methyl -122:sc= 0 (180deg=-0.151) USER MOD Single : A 26 SER OG : rot -94:sc= 0.555 USER MOD Single : A 27 GLN : amide:sc= -6.56! C(o=-6.6!,f=-3.8!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0036 USER MOD Single : A 32 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-0.23) USER MOD Single : A 38 MET CE :methyl -162:sc= 0 (180deg=-0.263) USER MOD Single : A 39 SER OG : rot 180:sc= -0.319 USER MOD Single : A 43 ASN : amide:sc= 0.375 K(o=0.38,f=-1.8!) USER MOD Single : A 45 GLN : amide:sc= 1.42 K(o=1.4,f=-0.76) USER MOD Single : A 50 SER OG : rot 25:sc= 0.457 USER MOD Single : A 53 THR OG1 : rot -31:sc= 1.22 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-0.77) USER MOD Single : A 64 LYS NZ :NH3+ -152:sc= 1.21 (180deg=0.647) USER MOD Single : A 68 SER OG : rot -171:sc= 2.08 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -4.955 1.293 -10.564 1.00 0.00 N ATOM 74 CA PRO A 6 -3.528 1.168 -10.319 1.00 0.00 C ATOM 75 C PRO A 6 -3.021 -0.239 -10.652 1.00 0.00 C ATOM 76 O PRO A 6 -1.814 -0.454 -10.740 1.00 0.00 O ATOM 77 CB PRO A 6 -3.349 1.482 -8.833 1.00 0.00 C ATOM 78 CG PRO A 6 -4.683 1.061 -8.223 1.00 0.00 C ATOM 79 CD PRO A 6 -5.686 1.422 -9.317 1.00 0.00 C ATOM 0 HA PRO A 6 -2.952 1.844 -10.951 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.516 0.927 -8.402 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.147 2.540 -8.667 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.703 -0.004 -7.991 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.889 1.593 -7.294 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.548 0.755 -9.296 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.064 2.436 -9.185 1.00 0.00 H new ATOM 87 N LYS A 7 -3.938 -1.196 -10.839 1.00 0.00 N ATOM 88 CA LYS A 7 -3.580 -2.572 -11.164 1.00 0.00 C ATOM 89 C LYS A 7 -2.653 -2.606 -12.374 1.00 0.00 C ATOM 90 O LYS A 7 -1.787 -3.468 -12.461 1.00 0.00 O ATOM 91 CB LYS A 7 -4.835 -3.402 -11.444 1.00 0.00 C ATOM 92 CG LYS A 7 -5.696 -3.542 -10.186 1.00 0.00 C ATOM 93 CD LYS A 7 -6.933 -4.399 -10.460 1.00 0.00 C ATOM 94 CE LYS A 7 -6.539 -5.817 -10.871 1.00 0.00 C ATOM 95 NZ LYS A 7 -7.731 -6.646 -11.137 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.943 -1.034 -10.769 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.060 -3.002 -10.308 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.417 -2.931 -12.236 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.548 -4.390 -11.804 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.107 -3.992 -9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.003 -2.555 -9.839 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.559 -4.436 -9.568 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.529 -3.941 -11.249 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.913 -5.779 -11.762 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.943 -6.275 -10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.433 -7.603 -11.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.315 -6.700 -10.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.286 -6.220 -11.907 1.00 0.00 H new ATOM 109 N ASN A 8 -2.833 -1.673 -13.306 1.00 0.00 N ATOM 110 CA ASN A 8 -1.955 -1.542 -14.454 1.00 0.00 C ATOM 111 C ASN A 8 -0.499 -1.401 -14.006 1.00 0.00 C ATOM 112 O ASN A 8 0.342 -2.203 -14.405 1.00 0.00 O ATOM 113 CB ASN A 8 -2.404 -0.338 -15.287 1.00 0.00 C ATOM 114 CG ASN A 8 -1.545 -0.150 -16.530 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.050 -1.113 -17.107 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.360 1.095 -16.954 1.00 0.00 N ATOM 0 H ASN A 8 -3.591 -0.991 -13.282 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.016 -2.440 -15.069 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.445 -0.470 -15.583 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.358 0.563 -14.675 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.792 1.273 -17.782 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.786 1.874 -16.451 1.00 0.00 H new ATOM 123 N ALA A 9 -0.194 -0.392 -13.179 1.00 0.00 N ATOM 124 CA ALA A 9 1.151 -0.206 -12.652 1.00 0.00 C ATOM 125 C ALA A 9 1.630 -1.465 -11.935 1.00 0.00 C ATOM 126 O ALA A 9 2.755 -1.909 -12.148 1.00 0.00 O ATOM 127 CB ALA A 9 1.185 1.000 -11.709 1.00 0.00 C ATOM 0 H ALA A 9 -0.868 0.306 -12.864 1.00 0.00 H new ATOM 0 HA ALA A 9 1.827 -0.016 -13.485 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.195 1.130 -11.321 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.887 1.896 -12.254 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.497 0.834 -10.881 1.00 0.00 H new ATOM 133 N LEU A 10 0.768 -2.037 -11.083 1.00 0.00 N ATOM 134 CA LEU A 10 1.086 -3.237 -10.329 1.00 0.00 C ATOM 135 C LEU A 10 1.514 -4.387 -11.245 1.00 0.00 C ATOM 136 O LEU A 10 2.639 -4.871 -11.136 1.00 0.00 O ATOM 137 CB LEU A 10 -0.116 -3.633 -9.468 1.00 0.00 C ATOM 138 CG LEU A 10 -0.250 -2.898 -8.120 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.725 -1.738 -7.915 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.666 -2.352 -7.966 1.00 0.00 C ATOM 0 H LEU A 10 -0.168 -1.673 -10.904 1.00 0.00 H new ATOM 0 HA LEU A 10 1.934 -3.022 -9.679 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.024 -3.461 -10.045 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.061 -4.704 -9.272 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.011 -3.650 -7.368 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.552 -1.286 -6.939 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.748 -2.109 -7.967 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.571 -0.991 -8.694 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.754 -1.834 -7.011 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.878 -1.656 -8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.379 -3.176 -7.999 1.00 0.00 H new ATOM 152 N MET A 11 0.628 -4.825 -12.150 1.00 0.00 N ATOM 153 CA MET A 11 0.905 -5.933 -13.057 1.00 0.00 C ATOM 154 C MET A 11 2.170 -5.693 -13.873 1.00 0.00 C ATOM 155 O MET A 11 3.059 -6.541 -13.900 1.00 0.00 O ATOM 156 CB MET A 11 -0.275 -6.151 -14.008 1.00 0.00 C ATOM 157 CG MET A 11 -1.555 -6.507 -13.258 1.00 0.00 C ATOM 158 SD MET A 11 -1.473 -7.993 -12.238 1.00 0.00 S ATOM 159 CE MET A 11 -3.069 -7.777 -11.416 1.00 0.00 C ATOM 0 H MET A 11 -0.299 -4.417 -12.269 1.00 0.00 H new ATOM 0 HA MET A 11 1.055 -6.822 -12.444 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.439 -5.248 -14.596 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.032 -6.949 -14.710 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.828 -5.665 -12.621 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.358 -6.630 -13.984 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.235 -8.600 -10.721 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.072 -6.834 -10.869 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.864 -7.766 -12.162 1.00 0.00 H new ATOM 169 N GLN A 12 2.241 -4.536 -14.537 1.00 0.00 N ATOM 170 CA GLN A 12 3.360 -4.177 -15.379 1.00 0.00 C ATOM 171 C GLN A 12 4.673 -4.245 -14.604 1.00 0.00 C ATOM 172 O GLN A 12 5.643 -4.828 -15.078 1.00 0.00 O ATOM 173 CB GLN A 12 3.085 -2.794 -15.951 1.00 0.00 C ATOM 174 CG GLN A 12 4.154 -2.420 -16.972 1.00 0.00 C ATOM 175 CD GLN A 12 4.166 -3.357 -18.176 1.00 0.00 C ATOM 176 OE1 GLN A 12 3.126 -3.862 -18.590 1.00 0.00 O ATOM 177 NE2 GLN A 12 5.344 -3.595 -18.746 1.00 0.00 N ATOM 0 H GLN A 12 1.512 -3.824 -14.498 1.00 0.00 H new ATOM 0 HA GLN A 12 3.469 -4.885 -16.200 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.102 -2.777 -16.421 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.067 -2.058 -15.147 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.985 -1.398 -17.313 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.132 -2.438 -16.492 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.188 -3.158 -18.375 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.404 -4.215 -19.554 1.00 0.00 H new ATOM 186 N LEU A 13 4.693 -3.644 -13.412 1.00 0.00 N ATOM 187 CA LEU A 13 5.842 -3.713 -12.532 1.00 0.00 C ATOM 188 C LEU A 13 6.197 -5.164 -12.266 1.00 0.00 C ATOM 189 O LEU A 13 7.339 -5.559 -12.471 1.00 0.00 O ATOM 190 CB LEU A 13 5.554 -2.984 -11.220 1.00 0.00 C ATOM 191 CG LEU A 13 6.622 -3.305 -10.165 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.024 -2.875 -10.612 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.269 -2.593 -8.869 1.00 0.00 C ATOM 0 H LEU A 13 3.914 -3.101 -13.039 1.00 0.00 H new ATOM 0 HA LEU A 13 6.688 -3.224 -13.015 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.524 -1.909 -11.397 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.571 -3.273 -10.847 1.00 0.00 H new ATOM 0 HG LEU A 13 6.637 -4.386 -10.023 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.746 -3.122 -9.834 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.289 -3.397 -11.532 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.036 -1.800 -10.789 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.023 -2.816 -8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.236 -1.517 -9.042 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.294 -2.934 -8.520 1.00 0.00 H new ATOM 205 N ASN A 14 5.224 -5.961 -11.811 1.00 0.00 N ATOM 206 CA ASN A 14 5.487 -7.343 -11.443 1.00 0.00 C ATOM 207 C ASN A 14 6.133 -8.083 -12.609 1.00 0.00 C ATOM 208 O ASN A 14 7.029 -8.897 -12.396 1.00 0.00 O ATOM 209 CB ASN A 14 4.180 -8.012 -11.014 1.00 0.00 C ATOM 210 CG ASN A 14 3.630 -7.426 -9.720 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.373 -6.882 -8.906 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.320 -7.537 -9.521 1.00 0.00 N ATOM 0 H ASN A 14 4.254 -5.668 -11.692 1.00 0.00 H new ATOM 0 HA ASN A 14 6.183 -7.374 -10.604 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.439 -7.899 -11.806 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.347 -9.081 -10.884 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.900 -7.164 -8.670 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.735 -7.995 -10.220 1.00 0.00 H new ATOM 219 N GLU A 15 5.682 -7.802 -13.834 1.00 0.00 N ATOM 220 CA GLU A 15 6.306 -8.323 -15.037 1.00 0.00 C ATOM 221 C GLU A 15 7.792 -7.960 -15.089 1.00 0.00 C ATOM 222 O GLU A 15 8.650 -8.838 -15.023 1.00 0.00 O ATOM 223 CB GLU A 15 5.536 -7.801 -16.254 1.00 0.00 C ATOM 224 CG GLU A 15 5.791 -8.667 -17.495 1.00 0.00 C ATOM 225 CD GLU A 15 7.207 -8.498 -18.049 1.00 0.00 C ATOM 226 OE1 GLU A 15 7.518 -7.377 -18.510 1.00 0.00 O ATOM 227 OE2 GLU A 15 7.970 -9.488 -18.008 1.00 0.00 O1- ATOM 0 H GLU A 15 4.873 -7.206 -14.012 1.00 0.00 H new ATOM 0 HA GLU A 15 6.261 -9.412 -15.037 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.469 -7.787 -16.032 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.832 -6.772 -16.460 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.626 -9.715 -17.243 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.069 -8.408 -18.269 1.00 0.00 H new ATOM 296 N LEU A 20 15.094 -6.569 -8.389 1.00 0.00 N ATOM 297 CA LEU A 20 14.984 -5.200 -7.895 1.00 0.00 C ATOM 298 C LEU A 20 14.868 -5.080 -6.377 1.00 0.00 C ATOM 299 O LEU A 20 14.823 -6.085 -5.665 1.00 0.00 O ATOM 300 CB LEU A 20 13.836 -4.498 -8.618 1.00 0.00 C ATOM 301 CG LEU A 20 12.414 -4.702 -8.074 1.00 0.00 C ATOM 302 CD1 LEU A 20 12.118 -6.096 -7.521 1.00 0.00 C ATOM 303 CD2 LEU A 20 12.117 -3.689 -6.973 1.00 0.00 C ATOM 0 HA LEU A 20 15.925 -4.700 -8.123 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.044 -3.428 -8.617 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.846 -4.824 -9.658 1.00 0.00 H new ATOM 0 HG LEU A 20 11.773 -4.565 -8.945 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.089 -6.134 -7.163 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.256 -6.837 -8.309 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.797 -6.312 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.106 -3.846 -6.597 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.830 -3.817 -6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.202 -2.679 -7.375 1.00 0.00 H new ATOM 315 N GLN A 21 14.817 -3.836 -5.886 1.00 0.00 N ATOM 316 CA GLN A 21 14.654 -3.563 -4.462 1.00 0.00 C ATOM 317 C GLN A 21 13.632 -2.459 -4.188 1.00 0.00 C ATOM 318 O GLN A 21 13.649 -1.431 -4.859 1.00 0.00 O ATOM 319 CB GLN A 21 16.007 -3.162 -3.871 1.00 0.00 C ATOM 320 CG GLN A 21 17.134 -4.044 -4.417 1.00 0.00 C ATOM 321 CD GLN A 21 18.405 -3.935 -3.583 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.532 -3.078 -2.712 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.370 -4.813 -3.848 1.00 0.00 N ATOM 0 H GLN A 21 14.887 -2.999 -6.464 1.00 0.00 H new ATOM 0 HA GLN A 21 14.280 -4.473 -3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.214 -2.118 -4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.971 -3.245 -2.785 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.803 -5.082 -4.438 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.351 -3.758 -5.446 1.00 0.00 H new ATOM 0 HE21 GLN A 21 19.236 -5.513 -4.577 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.243 -4.785 -3.322 1.00 0.00 H new ATOM 332 N TYR A 22 12.742 -2.660 -3.206 1.00 0.00 N ATOM 333 CA TYR A 22 11.892 -1.588 -2.687 1.00 0.00 C ATOM 334 C TYR A 22 12.425 -1.191 -1.311 1.00 0.00 C ATOM 335 O TYR A 22 12.730 -2.052 -0.486 1.00 0.00 O ATOM 336 CB TYR A 22 10.416 -2.007 -2.565 1.00 0.00 C ATOM 337 CG TYR A 22 9.553 -1.547 -3.723 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.783 -2.100 -4.989 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.537 -0.584 -3.552 1.00 0.00 C ATOM 340 CE1 TYR A 22 9.038 -1.674 -6.098 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.823 -0.124 -4.665 1.00 0.00 C ATOM 342 CZ TYR A 22 8.069 -0.666 -5.941 1.00 0.00 C ATOM 343 OH TYR A 22 7.368 -0.211 -7.014 1.00 0.00 O ATOM 0 H TYR A 22 12.594 -3.563 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 22 11.925 -0.753 -3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.361 -3.093 -2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.009 -1.604 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.540 -2.860 -5.112 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.311 -0.203 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.207 -2.118 -7.068 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.080 0.650 -4.544 1.00 0.00 H new ATOM 0 HH TYR A 22 6.691 0.431 -6.714 1.00 0.00 H new ATOM 353 N MET A 23 12.532 0.120 -1.076 1.00 0.00 N ATOM 354 CA MET A 23 12.981 0.661 0.196 1.00 0.00 C ATOM 355 C MET A 23 12.075 1.816 0.615 1.00 0.00 C ATOM 356 O MET A 23 11.675 2.634 -0.212 1.00 0.00 O ATOM 357 CB MET A 23 14.463 1.039 0.127 1.00 0.00 C ATOM 358 CG MET A 23 14.744 2.120 -0.913 1.00 0.00 C ATOM 359 SD MET A 23 16.503 2.483 -1.150 1.00 0.00 S ATOM 360 CE MET A 23 16.963 1.010 -2.096 1.00 0.00 C ATOM 0 H MET A 23 12.307 0.833 -1.770 1.00 0.00 H new ATOM 0 HA MET A 23 12.902 -0.099 0.973 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.791 1.388 1.106 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.050 0.151 -0.109 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.317 1.811 -1.867 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.232 3.036 -0.616 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.755 0.474 -1.573 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.094 0.360 -2.202 1.00 0.00 H new ATOM 0 HE3 MET A 23 17.317 1.307 -3.083 1.00 0.00 H new ATOM 370 N LEU A 24 11.748 1.880 1.907 1.00 0.00 N ATOM 371 CA LEU A 24 10.780 2.832 2.432 1.00 0.00 C ATOM 372 C LEU A 24 11.520 3.955 3.147 1.00 0.00 C ATOM 373 O LEU A 24 12.325 3.729 4.051 1.00 0.00 O ATOM 374 CB LEU A 24 9.811 2.088 3.362 1.00 0.00 C ATOM 375 CG LEU A 24 8.705 2.953 3.989 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.200 3.736 5.201 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.031 3.917 3.016 1.00 0.00 C ATOM 0 H LEU A 24 12.151 1.269 2.617 1.00 0.00 H new ATOM 0 HA LEU A 24 10.196 3.283 1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.342 1.280 2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.386 1.626 4.164 1.00 0.00 H new ATOM 0 HG LEU A 24 7.954 2.227 4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.383 4.331 5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.557 3.042 5.962 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.014 4.395 4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.265 4.487 3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.775 4.600 2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.571 3.353 2.205 1.00 0.00 H new ATOM 389 N LEU A 25 11.209 5.169 2.702 1.00 0.00 N ATOM 390 CA LEU A 25 11.655 6.436 3.250 1.00 0.00 C ATOM 391 C LEU A 25 10.400 7.143 3.744 1.00 0.00 C ATOM 392 O LEU A 25 9.316 6.597 3.588 1.00 0.00 O ATOM 393 CB LEU A 25 12.376 7.244 2.164 1.00 0.00 C ATOM 394 CG LEU A 25 13.522 6.474 1.497 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.128 7.330 0.392 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.614 6.134 2.512 1.00 0.00 C ATOM 0 H LEU A 25 10.598 5.297 1.895 1.00 0.00 H new ATOM 0 HA LEU A 25 12.365 6.310 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.655 7.541 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.770 8.160 2.604 1.00 0.00 H new ATOM 0 HG LEU A 25 13.121 5.548 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.943 6.785 -0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.364 7.561 -0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.511 8.257 0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.416 5.588 2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.012 7.054 2.940 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.193 5.517 3.306 1.00 0.00 H new ATOM 408 N SER A 26 10.557 8.336 4.324 1.00 0.00 N ATOM 409 CA SER A 26 9.586 9.074 5.132 1.00 0.00 C ATOM 410 C SER A 26 8.386 8.360 5.736 1.00 0.00 C ATOM 411 O SER A 26 7.934 7.278 5.381 1.00 0.00 O ATOM 412 CB SER A 26 8.987 10.214 4.344 1.00 0.00 C ATOM 413 OG SER A 26 8.484 11.216 5.204 1.00 0.00 O ATOM 0 H SER A 26 11.434 8.849 4.233 1.00 0.00 H new ATOM 0 HA SER A 26 10.231 9.344 5.969 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.743 10.641 3.685 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.185 9.839 3.708 1.00 0.00 H new ATOM 0 HG SER A 26 7.528 11.065 5.358 1.00 0.00 H new ATOM 419 N GLN A 27 7.872 9.070 6.724 1.00 0.00 N ATOM 420 CA GLN A 27 6.864 8.635 7.635 1.00 0.00 C ATOM 421 C GLN A 27 6.753 9.696 8.729 1.00 0.00 C ATOM 422 O GLN A 27 7.245 9.515 9.842 1.00 0.00 O ATOM 423 CB GLN A 27 7.162 7.223 8.135 1.00 0.00 C ATOM 424 CG GLN A 27 6.438 6.870 9.433 1.00 0.00 C ATOM 425 CD GLN A 27 5.066 7.528 9.574 1.00 0.00 C ATOM 426 OE1 GLN A 27 4.710 8.007 10.646 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.283 7.561 8.501 1.00 0.00 N ATOM 0 H GLN A 27 8.177 10.025 6.911 1.00 0.00 H new ATOM 0 HA GLN A 27 5.888 8.547 7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.879 6.506 7.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.236 7.120 8.288 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.319 5.788 9.489 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.061 7.166 10.277 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.605 7.155 7.622 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.360 7.992 8.556 1.00 0.00 H new ATOM 436 N THR A 28 6.108 10.816 8.412 1.00 0.00 N ATOM 437 CA THR A 28 5.951 11.904 9.366 1.00 0.00 C ATOM 438 C THR A 28 4.788 12.788 8.941 1.00 0.00 C ATOM 439 O THR A 28 4.429 12.833 7.767 1.00 0.00 O ATOM 440 CB THR A 28 7.254 12.703 9.451 1.00 0.00 C ATOM 441 OG1 THR A 28 7.068 13.864 10.231 1.00 0.00 O ATOM 442 CG2 THR A 28 7.744 13.107 8.058 1.00 0.00 C ATOM 0 H THR A 28 5.686 10.991 7.500 1.00 0.00 H new ATOM 0 HA THR A 28 5.732 11.504 10.356 1.00 0.00 H new ATOM 0 HB THR A 28 8.004 12.064 9.918 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.909 14.364 10.278 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.671 13.673 8.148 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.922 12.212 7.461 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.988 13.723 7.571 1.00 0.00 H new ATOM 450 N GLY A 29 4.195 13.495 9.904 1.00 0.00 N ATOM 451 CA GLY A 29 3.042 14.335 9.644 1.00 0.00 C ATOM 452 C GLY A 29 2.261 14.615 10.926 1.00 0.00 C ATOM 453 O GLY A 29 2.739 14.339 12.025 1.00 0.00 O ATOM 0 H GLY A 29 4.503 13.497 10.876 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.367 15.276 9.201 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.391 13.849 8.918 1.00 0.00 H new ATOM 457 N PRO A 30 1.054 15.172 10.777 1.00 0.00 N ATOM 458 CA PRO A 30 0.155 15.536 11.859 1.00 0.00 C ATOM 459 C PRO A 30 -0.521 14.341 12.504 1.00 0.00 C ATOM 460 O PRO A 30 -1.387 14.503 13.361 1.00 0.00 O ATOM 461 CB PRO A 30 -0.886 16.446 11.231 1.00 0.00 C ATOM 462 CG PRO A 30 -0.965 15.934 9.794 1.00 0.00 C ATOM 463 CD PRO A 30 0.468 15.495 9.492 1.00 0.00 C ATOM 0 HA PRO A 30 0.716 16.016 12.661 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.847 16.372 11.740 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.584 17.493 11.271 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.667 15.105 9.701 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.299 16.713 9.108 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.482 14.632 8.827 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.025 16.289 8.995 1.00 0.00 H new ATOM 471 N VAL A 31 -0.119 13.147 12.077 1.00 0.00 N ATOM 472 CA VAL A 31 -0.642 11.885 12.559 1.00 0.00 C ATOM 473 C VAL A 31 -2.030 11.598 11.980 1.00 0.00 C ATOM 474 O VAL A 31 -2.701 10.661 12.398 1.00 0.00 O ATOM 475 CB VAL A 31 -0.581 11.798 14.091 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.823 10.371 14.583 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.808 12.201 14.593 1.00 0.00 C ATOM 0 H VAL A 31 0.602 13.034 11.364 1.00 0.00 H new ATOM 0 HA VAL A 31 0.003 11.086 12.194 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.354 12.467 14.470 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.772 10.348 15.672 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.808 10.036 14.258 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.061 9.710 14.170 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.835 12.134 15.681 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.556 11.531 14.169 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.023 13.225 14.287 1.00 0.00 H new ATOM 487 N HIS A 32 -2.479 12.407 11.019 1.00 0.00 N ATOM 488 CA HIS A 32 -3.712 12.133 10.294 1.00 0.00 C ATOM 489 C HIS A 32 -3.495 12.301 8.789 1.00 0.00 C ATOM 490 O HIS A 32 -4.351 11.914 7.994 1.00 0.00 O ATOM 491 CB HIS A 32 -4.848 12.995 10.850 1.00 0.00 C ATOM 492 CG HIS A 32 -4.680 14.478 10.630 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.492 15.423 11.642 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.695 15.112 9.420 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.398 16.606 11.011 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.511 16.449 9.680 1.00 0.00 N ATOM 0 H HIS A 32 -2.002 13.260 10.727 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.009 11.095 10.442 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.785 12.677 10.392 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.937 12.808 11.920 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.826 14.653 8.451 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.251 17.555 11.506 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.468 17.193 8.984 1.00 0.00 H new ATOM 504 N ALA A 33 -2.351 12.876 8.404 1.00 0.00 N ATOM 505 CA ALA A 33 -1.882 12.879 7.030 1.00 0.00 C ATOM 506 C ALA A 33 -0.388 12.542 7.027 1.00 0.00 C ATOM 507 O ALA A 33 0.446 13.417 6.799 1.00 0.00 O ATOM 508 CB ALA A 33 -2.170 14.238 6.390 1.00 0.00 C ATOM 0 H ALA A 33 -1.724 13.355 9.050 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.405 12.128 6.437 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.817 14.237 5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.243 14.427 6.406 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.655 15.020 6.949 1.00 0.00 H new ATOM 514 N PRO A 34 -0.045 11.273 7.280 1.00 0.00 N ATOM 515 CA PRO A 34 1.330 10.804 7.343 1.00 0.00 C ATOM 516 C PRO A 34 1.934 10.740 5.944 1.00 0.00 C ATOM 517 O PRO A 34 1.285 10.260 5.013 1.00 0.00 O ATOM 518 CB PRO A 34 1.249 9.421 7.978 1.00 0.00 C ATOM 519 CG PRO A 34 -0.131 8.919 7.565 1.00 0.00 C ATOM 520 CD PRO A 34 -0.974 10.192 7.533 1.00 0.00 C ATOM 0 HA PRO A 34 1.970 11.470 7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.040 8.765 7.614 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.350 9.471 9.062 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.106 8.429 6.592 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.525 8.194 8.277 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.734 10.139 6.753 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.497 10.339 8.478 1.00 0.00 H new ATOM 528 N LEU A 35 3.171 11.221 5.790 1.00 0.00 N ATOM 529 CA LEU A 35 3.849 11.156 4.505 1.00 0.00 C ATOM 530 C LEU A 35 4.907 10.066 4.485 1.00 0.00 C ATOM 531 O LEU A 35 5.844 10.055 5.289 1.00 0.00 O ATOM 532 CB LEU A 35 4.466 12.519 4.164 1.00 0.00 C ATOM 533 CG LEU A 35 5.047 12.631 2.748 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.434 12.004 2.620 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.106 12.035 1.711 1.00 0.00 C ATOM 0 H LEU A 35 3.714 11.655 6.536 1.00 0.00 H new ATOM 0 HA LEU A 35 3.109 10.904 3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.704 13.288 4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.257 12.733 4.883 1.00 0.00 H new ATOM 0 HG LEU A 35 5.155 13.698 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.791 12.115 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.123 12.504 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.379 10.945 2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.549 12.131 0.720 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.940 10.981 1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.154 12.565 1.736 1.00 0.00 H new ATOM 547 N PHE A 36 4.713 9.153 3.528 1.00 0.00 N ATOM 548 CA PHE A 36 5.569 8.015 3.243 1.00 0.00 C ATOM 549 C PHE A 36 6.129 8.180 1.842 1.00 0.00 C ATOM 550 O PHE A 36 5.399 8.531 0.917 1.00 0.00 O ATOM 551 CB PHE A 36 4.771 6.711 3.265 1.00 0.00 C ATOM 552 CG PHE A 36 4.350 6.184 4.611 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.224 6.722 5.244 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.079 5.151 5.217 1.00 0.00 C ATOM 555 CE1 PHE A 36 2.808 6.212 6.480 1.00 0.00 C ATOM 556 CE2 PHE A 36 4.665 4.645 6.456 1.00 0.00 C ATOM 557 CZ PHE A 36 3.525 5.168 7.080 1.00 0.00 C ATOM 0 H PHE A 36 3.909 9.198 2.902 1.00 0.00 H new ATOM 0 HA PHE A 36 6.355 7.973 3.997 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.874 6.854 2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.367 5.942 2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.677 7.529 4.780 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.955 4.747 4.731 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.937 6.622 6.970 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.224 3.852 6.930 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.197 4.765 8.027 1.00 0.00 H new ATOM 567 N VAL A 37 7.425 7.926 1.673 1.00 0.00 N ATOM 568 CA VAL A 37 8.020 7.970 0.349 1.00 0.00 C ATOM 569 C VAL A 37 8.755 6.669 0.098 1.00 0.00 C ATOM 570 O VAL A 37 9.716 6.339 0.781 1.00 0.00 O ATOM 571 CB VAL A 37 8.925 9.194 0.160 1.00 0.00 C ATOM 572 CG1 VAL A 37 8.072 10.414 -0.130 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.708 9.598 1.387 1.00 0.00 C ATOM 0 H VAL A 37 8.071 7.691 2.427 1.00 0.00 H new ATOM 0 HA VAL A 37 7.228 8.078 -0.392 1.00 0.00 H new ATOM 0 HB VAL A 37 9.606 8.900 -0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.715 11.284 -0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.494 10.246 -1.039 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.393 10.590 0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.318 10.471 1.158 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.018 9.839 2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.353 8.775 1.694 1.00 0.00 H new ATOM 583 N MET A 38 8.300 5.922 -0.902 1.00 0.00 N ATOM 584 CA MET A 38 8.881 4.630 -1.211 1.00 0.00 C ATOM 585 C MET A 38 9.725 4.799 -2.453 1.00 0.00 C ATOM 586 O MET A 38 9.287 5.434 -3.412 1.00 0.00 O ATOM 587 CB MET A 38 7.791 3.591 -1.460 1.00 0.00 C ATOM 588 CG MET A 38 7.122 3.308 -0.125 1.00 0.00 C ATOM 589 SD MET A 38 6.044 1.863 -0.079 1.00 0.00 S ATOM 590 CE MET A 38 7.237 0.687 0.604 1.00 0.00 C ATOM 0 H MET A 38 7.528 6.194 -1.511 1.00 0.00 H new ATOM 0 HA MET A 38 9.485 4.280 -0.373 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.064 3.962 -2.183 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.218 2.679 -1.877 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.898 3.183 0.630 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.538 4.183 0.160 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.890 -0.330 0.422 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.205 0.832 0.125 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.335 0.850 1.677 1.00 0.00 H new ATOM 600 N SER A 39 10.930 4.235 -2.439 1.00 0.00 N ATOM 601 CA SER A 39 11.813 4.358 -3.571 1.00 0.00 C ATOM 602 C SER A 39 12.197 2.967 -4.052 1.00 0.00 C ATOM 603 O SER A 39 12.518 2.081 -3.262 1.00 0.00 O ATOM 604 CB SER A 39 12.993 5.263 -3.219 1.00 0.00 C ATOM 605 OG SER A 39 13.945 4.586 -2.431 1.00 0.00 O ATOM 0 H SER A 39 11.305 3.695 -1.659 1.00 0.00 H new ATOM 0 HA SER A 39 11.319 4.847 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.465 5.620 -4.134 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.633 6.141 -2.682 1.00 0.00 H new ATOM 0 HG SER A 39 14.688 5.191 -2.224 1.00 0.00 H new ATOM 611 N VAL A 40 12.155 2.785 -5.369 1.00 0.00 N ATOM 612 CA VAL A 40 12.402 1.498 -5.996 1.00 0.00 C ATOM 613 C VAL A 40 13.675 1.553 -6.832 1.00 0.00 C ATOM 614 O VAL A 40 13.897 2.511 -7.569 1.00 0.00 O ATOM 615 CB VAL A 40 11.177 1.090 -6.820 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.828 2.126 -7.883 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.435 -0.243 -7.514 1.00 0.00 C ATOM 0 H VAL A 40 11.947 3.532 -6.031 1.00 0.00 H new ATOM 0 HA VAL A 40 12.559 0.735 -5.234 1.00 0.00 H new ATOM 0 HB VAL A 40 10.341 1.009 -6.126 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.953 1.793 -8.442 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.611 3.080 -7.403 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.670 2.246 -8.565 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.559 -0.525 -8.097 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.296 -0.148 -8.175 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.635 -1.010 -6.766 1.00 0.00 H new ATOM 627 N GLU A 41 14.508 0.516 -6.709 1.00 0.00 N ATOM 628 CA GLU A 41 15.812 0.455 -7.347 1.00 0.00 C ATOM 629 C GLU A 41 15.861 -0.673 -8.365 1.00 0.00 C ATOM 630 O GLU A 41 15.685 -1.839 -8.015 1.00 0.00 O ATOM 631 CB GLU A 41 16.885 0.253 -6.276 1.00 0.00 C ATOM 632 CG GLU A 41 18.277 0.207 -6.910 1.00 0.00 C ATOM 633 CD GLU A 41 19.353 -0.001 -5.847 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.773 1.010 -5.242 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.751 -1.171 -5.646 1.00 0.00 O1- ATOM 0 H GLU A 41 14.287 -0.312 -6.155 1.00 0.00 H new ATOM 0 HA GLU A 41 15.996 1.391 -7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.837 1.063 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.696 -0.673 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.322 -0.600 -7.641 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.467 1.136 -7.448 1.00 0.00 H new ATOM 642 N VAL A 42 16.105 -0.297 -9.625 1.00 0.00 N ATOM 643 CA VAL A 42 16.295 -1.223 -10.730 1.00 0.00 C ATOM 644 C VAL A 42 17.487 -0.760 -11.560 1.00 0.00 C ATOM 645 O VAL A 42 17.603 0.424 -11.852 1.00 0.00 O ATOM 646 CB VAL A 42 15.053 -1.265 -11.624 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.178 -2.461 -12.564 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.754 -1.406 -10.833 1.00 0.00 C ATOM 0 H VAL A 42 16.176 0.682 -9.904 1.00 0.00 H new ATOM 0 HA VAL A 42 16.470 -2.221 -10.327 1.00 0.00 H new ATOM 0 HB VAL A 42 15.005 -0.320 -12.165 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.302 -2.509 -13.210 1.00 0.00 H new ATOM 0 HG12 VAL A 42 16.074 -2.352 -13.175 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.248 -3.378 -11.979 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.909 -1.430 -11.522 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.778 -2.330 -10.256 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.646 -0.558 -10.156 1.00 0.00 H new ATOM 658 N ASN A 43 18.379 -1.677 -11.947 1.00 0.00 N ATOM 659 CA ASN A 43 19.587 -1.352 -12.706 1.00 0.00 C ATOM 660 C ASN A 43 20.427 -0.243 -12.056 1.00 0.00 C ATOM 661 O ASN A 43 21.255 0.381 -12.717 1.00 0.00 O ATOM 662 CB ASN A 43 19.203 -1.000 -14.150 1.00 0.00 C ATOM 663 CG ASN A 43 20.402 -1.082 -15.089 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.417 -1.699 -14.775 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.290 -0.455 -16.253 1.00 0.00 N ATOM 0 H ASN A 43 18.281 -2.671 -11.740 1.00 0.00 H new ATOM 0 HA ASN A 43 20.227 -2.235 -12.708 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.424 -1.679 -14.495 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.785 0.006 -14.180 1.00 0.00 H new ATOM 0 HD21 ASN A 43 21.062 -0.476 -16.920 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.432 0.048 -16.481 1.00 0.00 H new ATOM 672 N GLY A 44 20.225 0.016 -10.759 1.00 0.00 N ATOM 673 CA GLY A 44 20.947 1.059 -10.039 1.00 0.00 C ATOM 674 C GLY A 44 20.292 2.429 -10.188 1.00 0.00 C ATOM 675 O GLY A 44 20.888 3.441 -9.825 1.00 0.00 O ATOM 0 H GLY A 44 19.555 -0.494 -10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.999 0.797 -8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.972 1.107 -10.407 1.00 0.00 H new ATOM 679 N GLN A 45 19.068 2.460 -10.721 1.00 0.00 N ATOM 680 CA GLN A 45 18.285 3.671 -10.835 1.00 0.00 C ATOM 681 C GLN A 45 17.215 3.614 -9.762 1.00 0.00 C ATOM 682 O GLN A 45 16.405 2.689 -9.740 1.00 0.00 O ATOM 683 CB GLN A 45 17.633 3.761 -12.214 1.00 0.00 C ATOM 684 CG GLN A 45 18.666 4.228 -13.233 1.00 0.00 C ATOM 685 CD GLN A 45 18.097 4.307 -14.647 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.952 3.936 -14.895 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.900 4.793 -15.588 1.00 0.00 N ATOM 0 H GLN A 45 18.597 1.632 -11.086 1.00 0.00 H new ATOM 0 HA GLN A 45 18.920 4.548 -10.710 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.234 2.789 -12.504 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.793 4.455 -12.187 1.00 0.00 H new ATOM 0 HG2 GLN A 45 19.042 5.208 -12.941 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.515 3.545 -13.224 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.845 5.092 -15.347 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.571 4.867 -16.551 1.00 0.00 H new ATOM 696 N VAL A 46 17.221 4.606 -8.873 1.00 0.00 N ATOM 697 CA VAL A 46 16.278 4.661 -7.774 1.00 0.00 C ATOM 698 C VAL A 46 15.286 5.778 -8.057 1.00 0.00 C ATOM 699 O VAL A 46 15.676 6.899 -8.380 1.00 0.00 O ATOM 700 CB VAL A 46 17.014 4.875 -6.448 1.00 0.00 C ATOM 701 CG1 VAL A 46 16.026 4.764 -5.289 1.00 0.00 C ATOM 702 CG2 VAL A 46 18.118 3.838 -6.259 1.00 0.00 C ATOM 0 H VAL A 46 17.878 5.386 -8.900 1.00 0.00 H new ATOM 0 HA VAL A 46 15.738 3.718 -7.685 1.00 0.00 H new ATOM 0 HB VAL A 46 17.464 5.868 -6.467 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.552 4.917 -4.347 1.00 0.00 H new ATOM 0 HG12 VAL A 46 15.250 5.522 -5.398 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.570 3.774 -5.294 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.624 4.014 -5.310 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.682 2.839 -6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.837 3.920 -7.074 1.00 0.00 H new ATOM 712 N PHE A 47 13.998 5.463 -7.928 1.00 0.00 N ATOM 713 CA PHE A 47 12.921 6.410 -8.162 1.00 0.00 C ATOM 714 C PHE A 47 12.010 6.419 -6.947 1.00 0.00 C ATOM 715 O PHE A 47 11.662 5.363 -6.429 1.00 0.00 O ATOM 716 CB PHE A 47 12.181 6.016 -9.436 1.00 0.00 C ATOM 717 CG PHE A 47 12.934 6.398 -10.688 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.733 7.669 -11.245 1.00 0.00 C ATOM 719 CD2 PHE A 47 13.826 5.500 -11.295 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.439 8.053 -12.393 1.00 0.00 C ATOM 721 CE2 PHE A 47 14.503 5.873 -12.458 1.00 0.00 C ATOM 722 CZ PHE A 47 14.328 7.156 -12.998 1.00 0.00 C ATOM 0 H PHE A 47 13.675 4.535 -7.656 1.00 0.00 H new ATOM 0 HA PHE A 47 13.305 7.420 -8.303 1.00 0.00 H new ATOM 0 HB2 PHE A 47 12.010 4.940 -9.434 1.00 0.00 H new ATOM 0 HB3 PHE A 47 11.202 6.495 -9.445 1.00 0.00 H new ATOM 0 HD1 PHE A 47 12.033 8.353 -10.789 1.00 0.00 H new ATOM 0 HD2 PHE A 47 13.988 4.523 -10.864 1.00 0.00 H new ATOM 0 HE1 PHE A 47 13.298 9.039 -12.810 1.00 0.00 H new ATOM 0 HE2 PHE A 47 15.164 5.171 -12.944 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.878 7.451 -13.879 1.00 0.00 H new ATOM 732 N GLU A 48 11.630 7.617 -6.500 1.00 0.00 N ATOM 733 CA GLU A 48 10.957 7.826 -5.228 1.00 0.00 C ATOM 734 C GLU A 48 9.568 8.421 -5.457 1.00 0.00 C ATOM 735 O GLU A 48 9.408 9.337 -6.262 1.00 0.00 O ATOM 736 CB GLU A 48 11.830 8.756 -4.383 1.00 0.00 C ATOM 737 CG GLU A 48 11.324 8.818 -2.943 1.00 0.00 C ATOM 738 CD GLU A 48 12.035 9.930 -2.175 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.247 9.764 -1.907 1.00 0.00 O ATOM 740 OE2 GLU A 48 11.364 10.938 -1.861 1.00 0.00 O1- ATOM 0 H GLU A 48 11.786 8.479 -7.023 1.00 0.00 H new ATOM 0 HA GLU A 48 10.819 6.880 -4.704 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.862 8.404 -4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.829 9.756 -4.817 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.248 8.993 -2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.494 7.861 -2.450 1.00 0.00 H new ATOM 747 N GLY A 49 8.569 7.890 -4.748 1.00 0.00 N ATOM 748 CA GLY A 49 7.189 8.337 -4.881 1.00 0.00 C ATOM 749 C GLY A 49 6.590 8.651 -3.514 1.00 0.00 C ATOM 750 O GLY A 49 6.771 7.878 -2.575 1.00 0.00 O ATOM 0 H GLY A 49 8.698 7.140 -4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.148 9.224 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.598 7.566 -5.374 1.00 0.00 H new ATOM 754 N SER A 50 5.879 9.782 -3.410 1.00 0.00 N ATOM 755 CA SER A 50 5.329 10.273 -2.152 1.00 0.00 C ATOM 756 C SER A 50 3.825 10.056 -2.090 1.00 0.00 C ATOM 757 O SER A 50 3.059 10.611 -2.878 1.00 0.00 O ATOM 758 CB SER A 50 5.686 11.753 -1.958 1.00 0.00 C ATOM 759 OG SER A 50 5.135 12.542 -2.993 1.00 0.00 O ATOM 0 H SER A 50 5.671 10.383 -4.208 1.00 0.00 H new ATOM 0 HA SER A 50 5.774 9.704 -1.336 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.313 12.098 -0.994 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.769 11.871 -1.942 1.00 0.00 H new ATOM 0 HG SER A 50 4.351 12.089 -3.368 1.00 0.00 H new ATOM 765 N GLY A 51 3.417 9.234 -1.127 1.00 0.00 N ATOM 766 CA GLY A 51 2.028 8.880 -0.904 1.00 0.00 C ATOM 767 C GLY A 51 1.665 8.919 0.577 1.00 0.00 C ATOM 768 O GLY A 51 2.535 8.771 1.438 1.00 0.00 O ATOM 0 H GLY A 51 4.059 8.790 -0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.385 9.567 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.839 7.882 -1.298 1.00 0.00 H new ATOM 772 N PRO A 52 0.380 9.123 0.890 1.00 0.00 N ATOM 773 CA PRO A 52 -0.142 8.879 2.215 1.00 0.00 C ATOM 774 C PRO A 52 -0.202 7.365 2.312 1.00 0.00 C ATOM 775 O PRO A 52 -0.643 6.726 1.358 1.00 0.00 O ATOM 776 CB PRO A 52 -1.549 9.473 2.243 1.00 0.00 C ATOM 777 CG PRO A 52 -1.981 9.304 0.791 1.00 0.00 C ATOM 778 CD PRO A 52 -0.684 9.559 0.010 1.00 0.00 C ATOM 0 HA PRO A 52 0.442 9.308 3.029 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.205 8.940 2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.546 10.519 2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.376 8.306 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.762 10.013 0.518 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.673 9.003 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.578 10.614 -0.244 1.00 0.00 H new ATOM 786 N THR A 53 0.230 6.790 3.431 1.00 0.00 N ATOM 787 CA THR A 53 0.277 5.342 3.598 1.00 0.00 C ATOM 788 C THR A 53 1.311 4.729 2.649 1.00 0.00 C ATOM 789 O THR A 53 1.775 5.378 1.711 1.00 0.00 O ATOM 790 CB THR A 53 -1.122 4.728 3.416 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.399 4.450 2.064 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.225 5.612 3.991 1.00 0.00 C ATOM 0 H THR A 53 0.556 7.313 4.244 1.00 0.00 H new ATOM 0 HA THR A 53 0.595 5.111 4.615 1.00 0.00 H new ATOM 0 HB THR A 53 -1.110 3.792 3.974 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.940 5.103 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.192 5.134 3.837 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.057 5.755 5.058 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.215 6.579 3.489 1.00 0.00 H new ATOM 800 N LYS A 54 1.685 3.468 2.881 1.00 0.00 N ATOM 801 CA LYS A 54 2.709 2.817 2.071 1.00 0.00 C ATOM 802 C LYS A 54 2.219 2.494 0.657 1.00 0.00 C ATOM 803 O LYS A 54 3.026 2.415 -0.266 1.00 0.00 O ATOM 804 CB LYS A 54 3.159 1.527 2.767 1.00 0.00 C ATOM 805 CG LYS A 54 3.798 1.814 4.130 1.00 0.00 C ATOM 806 CD LYS A 54 4.255 0.502 4.766 1.00 0.00 C ATOM 807 CE LYS A 54 4.924 0.770 6.115 1.00 0.00 C ATOM 808 NZ LYS A 54 5.443 -0.478 6.701 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.294 2.883 3.620 1.00 0.00 H new ATOM 0 HA LYS A 54 3.544 3.511 1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.302 0.866 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.873 1.001 2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.647 2.488 4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.082 2.316 4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.401 -0.161 4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.952 -0.008 4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.739 1.482 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.207 1.226 6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.892 -0.271 7.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.659 -1.147 6.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.144 -0.898 6.058 1.00 0.00 H new ATOM 822 N LYS A 55 0.909 2.308 0.479 1.00 0.00 N ATOM 823 CA LYS A 55 0.312 1.864 -0.776 1.00 0.00 C ATOM 824 C LYS A 55 0.675 2.764 -1.947 1.00 0.00 C ATOM 825 O LYS A 55 1.457 2.385 -2.818 1.00 0.00 O ATOM 826 CB LYS A 55 -1.198 1.774 -0.588 1.00 0.00 C ATOM 827 CG LYS A 55 -1.895 1.409 -1.897 1.00 0.00 C ATOM 828 CD LYS A 55 -3.368 1.176 -1.584 1.00 0.00 C ATOM 829 CE LYS A 55 -4.154 0.936 -2.873 1.00 0.00 C ATOM 830 NZ LYS A 55 -5.567 0.633 -2.582 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.224 2.465 1.218 1.00 0.00 H new ATOM 0 HA LYS A 55 0.714 0.882 -1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.429 1.027 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.579 2.728 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.781 2.209 -2.628 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.450 0.514 -2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.474 0.318 -0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.776 2.039 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.091 1.818 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.708 0.110 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.079 0.474 -3.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.624 -0.222 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.996 1.433 -2.074 1.00 0.00 H new ATOM 844 N LYS A 56 0.093 3.964 -1.957 1.00 0.00 N ATOM 845 CA LYS A 56 0.264 4.932 -3.027 1.00 0.00 C ATOM 846 C LYS A 56 1.734 5.254 -3.280 1.00 0.00 C ATOM 847 O LYS A 56 2.132 5.444 -4.428 1.00 0.00 O ATOM 848 CB LYS A 56 -0.519 6.189 -2.667 1.00 0.00 C ATOM 849 CG LYS A 56 -0.424 7.154 -3.848 1.00 0.00 C ATOM 850 CD LYS A 56 -1.342 8.355 -3.664 1.00 0.00 C ATOM 851 CE LYS A 56 -1.381 9.108 -4.988 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.251 10.296 -4.910 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.518 4.290 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.118 4.507 -3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.560 5.943 -2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.112 6.647 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.605 7.495 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.687 6.632 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.343 8.032 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.974 9.000 -2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.372 9.413 -5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.740 8.444 -5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.254 10.785 -5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.219 10.002 -4.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.894 10.940 -4.176 1.00 0.00 H new ATOM 866 N ALA A 57 2.545 5.317 -2.223 1.00 0.00 N ATOM 867 CA ALA A 57 3.970 5.556 -2.367 1.00 0.00 C ATOM 868 C ALA A 57 4.598 4.524 -3.305 1.00 0.00 C ATOM 869 O ALA A 57 5.178 4.898 -4.323 1.00 0.00 O ATOM 870 CB ALA A 57 4.614 5.543 -0.984 1.00 0.00 C ATOM 0 H ALA A 57 2.232 5.205 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 57 4.141 6.533 -2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.685 5.722 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.169 6.325 -0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.448 4.573 -0.515 1.00 0.00 H new ATOM 876 N LYS A 58 4.487 3.231 -2.968 1.00 0.00 N ATOM 877 CA LYS A 58 4.928 2.146 -3.838 1.00 0.00 C ATOM 878 C LYS A 58 4.290 2.201 -5.229 1.00 0.00 C ATOM 879 O LYS A 58 4.975 1.951 -6.217 1.00 0.00 O ATOM 880 CB LYS A 58 4.732 0.799 -3.122 1.00 0.00 C ATOM 881 CG LYS A 58 4.489 -0.383 -4.071 1.00 0.00 C ATOM 882 CD LYS A 58 4.393 -1.678 -3.263 1.00 0.00 C ATOM 883 CE LYS A 58 4.305 -2.895 -4.190 1.00 0.00 C ATOM 884 NZ LYS A 58 4.534 -4.153 -3.447 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.088 2.914 -2.084 1.00 0.00 H new ATOM 0 HA LYS A 58 5.994 2.267 -4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.613 0.590 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.887 0.882 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.570 -0.226 -4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.300 -0.454 -4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.264 -1.772 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.516 -1.644 -2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.324 -2.924 -4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.042 -2.802 -4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.468 -4.959 -4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.480 -4.134 -3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.815 -4.252 -2.702 1.00 0.00 H new ATOM 898 N LEU A 59 2.994 2.522 -5.314 1.00 0.00 N ATOM 899 CA LEU A 59 2.287 2.642 -6.586 1.00 0.00 C ATOM 900 C LEU A 59 2.979 3.633 -7.518 1.00 0.00 C ATOM 901 O LEU A 59 3.438 3.275 -8.601 1.00 0.00 O ATOM 902 CB LEU A 59 0.832 3.035 -6.291 1.00 0.00 C ATOM 903 CG LEU A 59 -0.091 3.105 -7.512 1.00 0.00 C ATOM 904 CD1 LEU A 59 0.038 4.418 -8.280 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.213 1.970 -8.476 1.00 0.00 C ATOM 0 H LEU A 59 2.408 2.705 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 59 2.298 1.687 -7.111 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.416 2.318 -5.583 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.829 4.007 -5.798 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.106 3.028 -7.122 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.640 4.408 -9.134 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.217 5.250 -7.624 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.063 4.534 -8.632 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.452 2.036 -9.337 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.248 2.044 -8.810 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.062 1.015 -7.973 1.00 0.00 H new ATOM 917 N HIS A 60 3.047 4.894 -7.092 1.00 0.00 N ATOM 918 CA HIS A 60 3.694 5.941 -7.859 1.00 0.00 C ATOM 919 C HIS A 60 5.133 5.565 -8.197 1.00 0.00 C ATOM 920 O HIS A 60 5.560 5.733 -9.334 1.00 0.00 O ATOM 921 CB HIS A 60 3.631 7.249 -7.066 1.00 0.00 C ATOM 922 CG HIS A 60 4.077 8.443 -7.862 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.954 9.435 -7.420 1.00 0.00 N ATOM 924 CD2 HIS A 60 3.677 8.728 -9.134 1.00 0.00 C ATOM 925 CE1 HIS A 60 5.059 10.294 -8.445 1.00 0.00 C ATOM 926 NE2 HIS A 60 4.311 9.892 -9.488 1.00 0.00 N ATOM 0 H HIS A 60 2.654 5.211 -6.206 1.00 0.00 H new ATOM 0 HA HIS A 60 3.171 6.072 -8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.609 7.410 -6.723 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.255 7.159 -6.177 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.996 8.152 -9.742 1.00 0.00 H new ATOM 0 HE1 HIS A 60 5.663 11.189 -8.434 1.00 0.00 H new ATOM 0 HE2 HIS A 60 4.229 10.369 -10.386 1.00 0.00 H new ATOM 934 N ALA A 61 5.877 5.060 -7.207 1.00 0.00 N ATOM 935 CA ALA A 61 7.252 4.649 -7.433 1.00 0.00 C ATOM 936 C ALA A 61 7.316 3.638 -8.579 1.00 0.00 C ATOM 937 O ALA A 61 8.173 3.755 -9.452 1.00 0.00 O ATOM 938 CB ALA A 61 7.831 4.072 -6.143 1.00 0.00 C ATOM 0 H ALA A 61 5.546 4.930 -6.251 1.00 0.00 H new ATOM 0 HA ALA A 61 7.852 5.512 -7.720 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.863 3.764 -6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.803 4.830 -5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.241 3.209 -5.833 1.00 0.00 H new ATOM 944 N ALA A 62 6.416 2.652 -8.580 1.00 0.00 N ATOM 945 CA ALA A 62 6.324 1.682 -9.653 1.00 0.00 C ATOM 946 C ALA A 62 6.129 2.350 -11.009 1.00 0.00 C ATOM 947 O ALA A 62 6.832 2.026 -11.961 1.00 0.00 O ATOM 948 CB ALA A 62 5.173 0.713 -9.382 1.00 0.00 C ATOM 0 H ALA A 62 5.735 2.511 -7.834 1.00 0.00 H new ATOM 0 HA ALA A 62 7.267 1.136 -9.685 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.110 -0.013 -10.193 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.350 0.192 -8.441 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.237 1.268 -9.319 1.00 0.00 H new ATOM 954 N GLU A 63 5.177 3.289 -11.088 1.00 0.00 N ATOM 955 CA GLU A 63 4.854 4.005 -12.317 1.00 0.00 C ATOM 956 C GLU A 63 6.087 4.687 -12.913 1.00 0.00 C ATOM 957 O GLU A 63 6.522 4.352 -14.019 1.00 0.00 O ATOM 958 CB GLU A 63 3.770 5.044 -12.014 1.00 0.00 C ATOM 959 CG GLU A 63 2.428 4.385 -11.686 1.00 0.00 C ATOM 960 CD GLU A 63 1.591 4.190 -12.948 1.00 0.00 C ATOM 961 OE1 GLU A 63 2.180 3.764 -13.970 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 0.374 4.468 -12.883 1.00 0.00 O ATOM 0 H GLU A 63 4.608 3.571 -10.290 1.00 0.00 H new ATOM 0 HA GLU A 63 4.492 3.288 -13.054 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.085 5.664 -11.175 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.650 5.705 -12.872 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.600 3.421 -11.207 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.880 5.002 -10.974 1.00 0.00 H new ATOM 969 N LYS A 64 6.656 5.650 -12.175 1.00 0.00 N ATOM 970 CA LYS A 64 7.827 6.365 -12.668 1.00 0.00 C ATOM 971 C LYS A 64 8.958 5.397 -12.998 1.00 0.00 C ATOM 972 O LYS A 64 9.485 5.426 -14.107 1.00 0.00 O ATOM 973 CB LYS A 64 8.283 7.481 -11.722 1.00 0.00 C ATOM 974 CG LYS A 64 7.876 7.267 -10.268 1.00 0.00 C ATOM 975 CD LYS A 64 8.634 8.212 -9.336 1.00 0.00 C ATOM 976 CE LYS A 64 8.322 9.673 -9.666 1.00 0.00 C ATOM 977 NZ LYS A 64 9.071 10.581 -8.776 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.329 5.943 -11.254 1.00 0.00 H new ATOM 0 HA LYS A 64 7.532 6.862 -13.592 1.00 0.00 H new ATOM 0 HB2 LYS A 64 9.368 7.568 -11.776 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.870 8.428 -12.068 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.803 7.429 -10.160 1.00 0.00 H new ATOM 0 HG3 LYS A 64 8.073 6.234 -9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.363 8.003 -8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.706 8.036 -9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.580 9.879 -10.705 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.252 9.854 -9.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.543 11.470 -8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.195 10.132 -7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.004 10.782 -9.190 1.00 0.00 H new ATOM 991 N ALA A 65 9.327 4.543 -12.040 1.00 0.00 N ATOM 992 CA ALA A 65 10.410 3.591 -12.231 1.00 0.00 C ATOM 993 C ALA A 65 10.192 2.704 -13.451 1.00 0.00 C ATOM 994 O ALA A 65 11.149 2.421 -14.163 1.00 0.00 O ATOM 995 CB ALA A 65 10.579 2.750 -10.975 1.00 0.00 C ATOM 0 H ALA A 65 8.885 4.496 -11.122 1.00 0.00 H new ATOM 0 HA ALA A 65 11.324 4.156 -12.415 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.391 2.038 -11.121 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.813 3.399 -10.131 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.654 2.210 -10.772 1.00 0.00 H new ATOM 1001 N LEU A 66 8.953 2.263 -13.704 1.00 0.00 N ATOM 1002 CA LEU A 66 8.618 1.500 -14.900 1.00 0.00 C ATOM 1003 C LEU A 66 9.051 2.286 -16.133 1.00 0.00 C ATOM 1004 O LEU A 66 9.877 1.810 -16.911 1.00 0.00 O ATOM 1005 CB LEU A 66 7.101 1.236 -14.901 1.00 0.00 C ATOM 1006 CG LEU A 66 6.455 1.118 -16.289 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.990 -0.066 -17.089 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.951 0.941 -16.119 1.00 0.00 C ATOM 0 H LEU A 66 8.161 2.428 -13.083 1.00 0.00 H new ATOM 0 HA LEU A 66 9.138 0.542 -14.912 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.909 0.315 -14.350 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.609 2.042 -14.357 1.00 0.00 H new ATOM 0 HG LEU A 66 6.696 2.029 -16.838 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.498 -0.100 -18.061 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.065 0.046 -17.230 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.790 -0.991 -16.548 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.482 0.856 -17.099 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.754 0.037 -15.543 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.540 1.803 -15.593 1.00 0.00 H new ATOM 1020 N ARG A 67 8.497 3.489 -16.318 1.00 0.00 N ATOM 1021 CA ARG A 67 8.763 4.273 -17.511 1.00 0.00 C ATOM 1022 C ARG A 67 10.245 4.594 -17.671 1.00 0.00 C ATOM 1023 O ARG A 67 10.768 4.595 -18.783 1.00 0.00 O ATOM 1024 CB ARG A 67 7.908 5.534 -17.497 1.00 0.00 C ATOM 1025 CG ARG A 67 6.446 5.089 -17.562 1.00 0.00 C ATOM 1026 CD ARG A 67 5.544 6.303 -17.707 1.00 0.00 C ATOM 1027 NE ARG A 67 4.133 5.913 -17.825 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.409 5.330 -16.862 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.936 5.041 -15.674 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 2.133 5.027 -17.079 1.00 0.00 N ATOM 0 H ARG A 67 7.864 3.933 -15.653 1.00 0.00 H new ATOM 0 HA ARG A 67 8.490 3.676 -18.381 1.00 0.00 H new ATOM 0 HB2 ARG A 67 8.094 6.115 -16.594 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.153 6.175 -18.344 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.299 4.413 -18.404 1.00 0.00 H new ATOM 0 HG3 ARG A 67 6.184 4.536 -16.660 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.671 6.957 -16.844 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.840 6.874 -18.587 1.00 0.00 H new ATOM 0 HE ARG A 67 3.667 6.102 -18.713 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.912 5.264 -15.481 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.363 4.597 -14.956 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.705 5.239 -17.980 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.582 4.583 -16.344 1.00 0.00 H new ATOM 1044 N SER A 68 10.932 4.860 -16.561 1.00 0.00 N ATOM 1045 CA SER A 68 12.366 5.072 -16.583 1.00 0.00 C ATOM 1046 C SER A 68 13.122 3.808 -16.999 1.00 0.00 C ATOM 1047 O SER A 68 13.919 3.825 -17.934 1.00 0.00 O ATOM 1048 CB SER A 68 12.826 5.548 -15.206 1.00 0.00 C ATOM 1049 OG SER A 68 12.128 6.730 -14.874 1.00 0.00 O ATOM 0 H SER A 68 10.510 4.933 -15.635 1.00 0.00 H new ATOM 0 HA SER A 68 12.590 5.835 -17.328 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.639 4.777 -14.459 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.900 5.733 -15.211 1.00 0.00 H new ATOM 0 HG SER A 68 12.518 7.124 -14.066 1.00 0.00 H new ATOM 1055 N PHE A 69 12.858 2.706 -16.289 1.00 0.00 N ATOM 1056 CA PHE A 69 13.507 1.413 -16.458 1.00 0.00 C ATOM 1057 C PHE A 69 13.416 0.881 -17.886 1.00 0.00 C ATOM 1058 O PHE A 69 14.398 0.345 -18.391 1.00 0.00 O ATOM 1059 CB PHE A 69 12.863 0.451 -15.462 1.00 0.00 C ATOM 1060 CG PHE A 69 13.346 -0.980 -15.436 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.653 -1.341 -15.811 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.448 -1.967 -15.009 1.00 0.00 C ATOM 1063 CE1 PHE A 69 15.056 -2.679 -15.700 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.842 -3.309 -14.945 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.148 -3.668 -15.295 1.00 0.00 C ATOM 0 H PHE A 69 12.155 2.696 -15.550 1.00 0.00 H new ATOM 0 HA PHE A 69 14.575 1.518 -16.265 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.998 0.866 -14.463 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.791 0.437 -15.659 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.340 -0.594 -16.181 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.443 -1.690 -14.727 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.076 -2.951 -15.929 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.140 -4.065 -14.626 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.456 -4.702 -15.253 1.00 0.00 H new ATOM 1075 N VAL A 70 12.261 1.010 -18.551 1.00 0.00 N ATOM 1076 CA VAL A 70 12.132 0.586 -19.943 1.00 0.00 C ATOM 1077 C VAL A 70 13.164 1.246 -20.864 1.00 0.00 C ATOM 1078 O VAL A 70 13.353 0.788 -21.992 1.00 0.00 O ATOM 1079 CB VAL A 70 10.700 0.755 -20.471 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.754 -0.192 -19.731 1.00 0.00 C ATOM 1081 CG2 VAL A 70 10.182 2.181 -20.338 1.00 0.00 C ATOM 0 H VAL A 70 11.410 1.402 -18.148 1.00 0.00 H new ATOM 0 HA VAL A 70 12.352 -0.482 -19.953 1.00 0.00 H new ATOM 0 HB VAL A 70 10.730 0.514 -21.534 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.741 -0.065 -20.112 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.074 -1.222 -19.888 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.772 0.035 -18.665 1.00 0.00 H new ATOM 0 HG21 VAL A 70 9.166 2.237 -20.728 1.00 0.00 H new ATOM 0 HG22 VAL A 70 10.184 2.472 -19.288 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.825 2.856 -20.903 1.00 0.00 H new ATOM 1091 N GLN A 71 13.836 2.311 -20.407 1.00 0.00 N ATOM 1092 CA GLN A 71 14.859 2.996 -21.188 1.00 0.00 C ATOM 1093 C GLN A 71 16.262 2.603 -20.722 1.00 0.00 C ATOM 1094 O GLN A 71 17.245 2.968 -21.367 1.00 0.00 O ATOM 1095 CB GLN A 71 14.675 4.512 -21.081 1.00 0.00 C ATOM 1096 CG GLN A 71 13.283 4.943 -21.551 1.00 0.00 C ATOM 1097 CD GLN A 71 13.093 6.451 -21.451 1.00 0.00 C ATOM 1098 OE1 GLN A 71 14.053 7.206 -21.325 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.845 6.909 -21.510 1.00 0.00 N ATOM 0 H GLN A 71 13.681 2.717 -19.484 1.00 0.00 H new ATOM 0 HA GLN A 71 14.750 2.694 -22.230 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.825 4.826 -20.048 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.434 5.015 -21.680 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.134 4.626 -22.583 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.525 4.441 -20.950 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.067 6.258 -21.615 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.666 7.911 -21.450 1.00 0.00 H new ATOM 1108 N PHE A 72 16.361 1.870 -19.609 1.00 0.00 N ATOM 1109 CA PHE A 72 17.626 1.362 -19.099 1.00 0.00 C ATOM 1110 C PHE A 72 17.403 0.021 -18.394 1.00 0.00 C ATOM 1111 O PHE A 72 17.614 -0.094 -17.187 1.00 0.00 O ATOM 1112 CB PHE A 72 18.260 2.353 -18.121 1.00 0.00 C ATOM 1113 CG PHE A 72 18.362 3.776 -18.621 1.00 0.00 C ATOM 1114 CD1 PHE A 72 19.483 4.184 -19.357 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.336 4.692 -18.345 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.577 5.505 -19.815 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.430 6.012 -18.806 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.553 6.421 -19.539 1.00 0.00 C ATOM 0 H PHE A 72 15.556 1.614 -19.037 1.00 0.00 H new ATOM 0 HA PHE A 72 18.302 1.226 -19.943 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.680 2.350 -17.198 1.00 0.00 H new ATOM 0 HB3 PHE A 72 19.260 2.001 -17.869 1.00 0.00 H new ATOM 0 HD1 PHE A 72 20.274 3.480 -19.571 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.473 4.379 -17.776 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.441 5.818 -20.382 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.637 6.715 -18.597 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.629 7.440 -19.890 1.00 0.00 H new ATOM 1128 N PRO A 73 16.978 -1.004 -19.137 1.00 0.00 N ATOM 1129 CA PRO A 73 16.747 -2.333 -18.620 1.00 0.00 C ATOM 1130 C PRO A 73 18.071 -3.051 -18.343 1.00 0.00 C ATOM 1131 O PRO A 73 19.150 -2.511 -18.587 1.00 0.00 O ATOM 1132 CB PRO A 73 15.932 -3.043 -19.694 1.00 0.00 C ATOM 1133 CG PRO A 73 16.443 -2.392 -20.984 1.00 0.00 C ATOM 1134 CD PRO A 73 16.683 -0.946 -20.550 1.00 0.00 C ATOM 0 HA PRO A 73 16.218 -2.317 -17.667 1.00 0.00 H new ATOM 0 HB2 PRO A 73 16.103 -4.119 -19.688 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.861 -2.889 -19.559 1.00 0.00 H new ATOM 0 HG2 PRO A 73 17.357 -2.865 -21.343 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.712 -2.458 -21.790 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.510 -0.503 -21.105 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.805 -0.329 -20.741 1.00 0.00 H new