USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=13 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=-0.54) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.181 K(o=-0.18,f=-0.79) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 22 TYR OH : rot -178:sc= -0.165 USER MOD Single : A 23 MET CE :methyl 169:sc= 0 (180deg=-0.105) USER MOD Single : A 26 SER OG : rot -97:sc= 0.45 USER MOD Single : A 27 GLN : amide:sc= -6.34! C(o=-6.3!,f=-4.2!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 32 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.024) USER MOD Single : A 38 MET CE :methyl -171:sc= 0 (180deg=-0.172) USER MOD Single : A 39 SER OG : rot 180:sc= -0.182 USER MOD Single : A 43 ASN : amide:sc= 0.64 K(o=0.64,f=-1.7!) USER MOD Single : A 45 GLN : amide:sc= 1.41 K(o=1.4,f=-0.65) USER MOD Single : A 50 SER OG : rot 31:sc= 0.357 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -113:sc= 0.00665 (180deg=-0.126) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -126:sc= -0.309 (180deg=-0.569) USER MOD Single : A 58 LYS NZ :NH3+ -163:sc= -0.012 (180deg=-0.219) USER MOD Single : A 60 HIS : no HD1:sc= -1.86! K(o=-1.9!,f=-1.3) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 1.17 (180deg=1.07) USER MOD Single : A 68 SER OG : rot -180:sc= 1.73 USER MOD Single : A 71 GLN : amide:sc= 0.397 X(o=0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.243 0.581 -11.246 1.00 0.00 N ATOM 74 CA PRO A 6 -3.874 0.450 -10.762 1.00 0.00 C ATOM 75 C PRO A 6 -3.246 -0.898 -11.125 1.00 0.00 C ATOM 76 O PRO A 6 -2.022 -1.021 -11.156 1.00 0.00 O ATOM 77 CB PRO A 6 -3.964 0.622 -9.243 1.00 0.00 C ATOM 78 CG PRO A 6 -5.215 1.477 -9.058 1.00 0.00 C ATOM 79 CD PRO A 6 -6.132 0.975 -10.169 1.00 0.00 C ATOM 0 HA PRO A 6 -3.228 1.195 -11.227 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.054 -0.338 -8.734 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.078 1.114 -8.841 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.659 1.337 -8.072 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.998 2.540 -9.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.737 0.134 -9.830 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.822 1.754 -10.493 1.00 0.00 H new ATOM 87 N LYS A 7 -4.081 -1.909 -11.399 1.00 0.00 N ATOM 88 CA LYS A 7 -3.616 -3.227 -11.809 1.00 0.00 C ATOM 89 C LYS A 7 -2.662 -3.106 -12.993 1.00 0.00 C ATOM 90 O LYS A 7 -1.756 -3.926 -13.127 1.00 0.00 O ATOM 91 CB LYS A 7 -4.804 -4.112 -12.199 1.00 0.00 C ATOM 92 CG LYS A 7 -5.644 -4.504 -10.983 1.00 0.00 C ATOM 93 CD LYS A 7 -6.745 -5.468 -11.429 1.00 0.00 C ATOM 94 CE LYS A 7 -7.552 -5.952 -10.225 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.551 -6.957 -10.636 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.096 -1.829 -11.341 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.090 -3.682 -10.970 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.430 -3.584 -12.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.440 -5.012 -12.694 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.015 -4.974 -10.227 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.083 -3.617 -10.526 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.405 -4.972 -12.141 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.303 -6.321 -11.945 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.882 -6.382 -9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.052 -5.107 -9.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.088 -7.273 -9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.202 -6.536 -11.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.068 -7.772 -11.065 1.00 0.00 H new ATOM 109 N ASN A 8 -2.859 -2.095 -13.844 1.00 0.00 N ATOM 110 CA ASN A 8 -1.979 -1.847 -14.971 1.00 0.00 C ATOM 111 C ASN A 8 -0.533 -1.698 -14.496 1.00 0.00 C ATOM 112 O ASN A 8 0.325 -2.484 -14.890 1.00 0.00 O ATOM 113 CB ASN A 8 -2.460 -0.608 -15.722 1.00 0.00 C ATOM 114 CG ASN A 8 -1.582 -0.290 -16.929 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.034 -1.185 -17.564 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.445 0.995 -17.250 1.00 0.00 N ATOM 0 H ASN A 8 -3.631 -1.433 -13.765 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.007 -2.695 -15.655 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.487 -0.761 -16.052 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.467 0.246 -15.045 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.869 1.263 -18.048 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.916 1.712 -16.698 1.00 0.00 H new ATOM 123 N ALA A 9 -0.267 -0.691 -13.650 1.00 0.00 N ATOM 124 CA ALA A 9 1.064 -0.473 -13.100 1.00 0.00 C ATOM 125 C ALA A 9 1.572 -1.727 -12.391 1.00 0.00 C ATOM 126 O ALA A 9 2.715 -2.137 -12.598 1.00 0.00 O ATOM 127 CB ALA A 9 1.037 0.717 -12.140 1.00 0.00 C ATOM 0 H ALA A 9 -0.965 -0.017 -13.336 1.00 0.00 H new ATOM 0 HA ALA A 9 1.750 -0.253 -13.918 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.034 0.877 -11.731 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.718 1.610 -12.677 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.340 0.513 -11.327 1.00 0.00 H new ATOM 133 N LEU A 10 0.721 -2.331 -11.551 1.00 0.00 N ATOM 134 CA LEU A 10 1.083 -3.502 -10.768 1.00 0.00 C ATOM 135 C LEU A 10 1.588 -4.632 -11.662 1.00 0.00 C ATOM 136 O LEU A 10 2.754 -5.009 -11.601 1.00 0.00 O ATOM 137 CB LEU A 10 -0.126 -3.932 -9.935 1.00 0.00 C ATOM 138 CG LEU A 10 -0.299 -3.122 -8.640 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.265 -1.701 -8.675 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.794 -3.004 -8.365 1.00 0.00 C ATOM 0 H LEU A 10 -0.237 -2.015 -11.401 1.00 0.00 H new ATOM 0 HA LEU A 10 1.904 -3.252 -10.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.028 -3.832 -10.540 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.026 -4.988 -9.683 1.00 0.00 H new ATOM 0 HG LEU A 10 0.260 -3.659 -7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.091 -1.217 -7.714 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.336 -1.739 -8.874 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.230 -1.132 -9.462 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.952 -2.433 -7.450 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.278 -2.495 -9.198 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.222 -4.000 -8.250 1.00 0.00 H new ATOM 152 N MET A 11 0.700 -5.177 -12.496 1.00 0.00 N ATOM 153 CA MET A 11 1.001 -6.283 -13.392 1.00 0.00 C ATOM 154 C MET A 11 2.179 -5.995 -14.319 1.00 0.00 C ATOM 155 O MET A 11 3.038 -6.854 -14.495 1.00 0.00 O ATOM 156 CB MET A 11 -0.259 -6.673 -14.160 1.00 0.00 C ATOM 157 CG MET A 11 -1.281 -7.158 -13.138 1.00 0.00 C ATOM 158 SD MET A 11 -2.902 -7.605 -13.793 1.00 0.00 S ATOM 159 CE MET A 11 -3.688 -7.887 -12.194 1.00 0.00 C ATOM 0 H MET A 11 -0.265 -4.852 -12.565 1.00 0.00 H new ATOM 0 HA MET A 11 1.320 -7.131 -12.787 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.648 -5.821 -14.718 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.040 -7.456 -14.886 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.867 -8.025 -12.623 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.416 -6.377 -12.390 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.726 -8.182 -12.346 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.159 -8.679 -11.663 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.654 -6.970 -11.605 1.00 0.00 H new ATOM 169 N GLN A 12 2.232 -4.802 -14.917 1.00 0.00 N ATOM 170 CA GLN A 12 3.337 -4.416 -15.768 1.00 0.00 C ATOM 171 C GLN A 12 4.661 -4.545 -15.017 1.00 0.00 C ATOM 172 O GLN A 12 5.586 -5.197 -15.496 1.00 0.00 O ATOM 173 CB GLN A 12 3.075 -2.994 -16.251 1.00 0.00 C ATOM 174 CG GLN A 12 4.165 -2.521 -17.208 1.00 0.00 C ATOM 175 CD GLN A 12 4.249 -3.380 -18.465 1.00 0.00 C ATOM 176 OE1 GLN A 12 3.246 -3.905 -18.936 1.00 0.00 O ATOM 177 NE2 GLN A 12 5.450 -3.530 -19.019 1.00 0.00 N ATOM 0 H GLN A 12 1.510 -4.088 -14.820 1.00 0.00 H new ATOM 0 HA GLN A 12 3.415 -5.075 -16.633 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.107 -2.950 -16.750 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.023 -2.321 -15.395 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.972 -1.486 -17.491 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.127 -2.537 -16.695 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.264 -3.079 -18.601 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.556 -4.096 -19.861 1.00 0.00 H new ATOM 186 N LEU A 13 4.753 -3.928 -13.838 1.00 0.00 N ATOM 187 CA LEU A 13 5.913 -4.046 -12.965 1.00 0.00 C ATOM 188 C LEU A 13 6.210 -5.509 -12.643 1.00 0.00 C ATOM 189 O LEU A 13 7.350 -5.957 -12.732 1.00 0.00 O ATOM 190 CB LEU A 13 5.674 -3.235 -11.691 1.00 0.00 C ATOM 191 CG LEU A 13 6.767 -3.465 -10.646 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.164 -3.174 -11.207 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.505 -2.537 -9.465 1.00 0.00 C ATOM 0 H LEU A 13 4.017 -3.329 -13.463 1.00 0.00 H new ATOM 0 HA LEU A 13 6.788 -3.646 -13.478 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.629 -2.175 -11.940 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.706 -3.504 -11.267 1.00 0.00 H new ATOM 0 HG LEU A 13 6.740 -4.512 -10.343 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.911 -3.350 -10.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.359 -3.830 -12.055 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.216 -2.135 -11.532 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.275 -2.686 -8.708 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.525 -1.501 -9.804 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.527 -2.759 -9.037 1.00 0.00 H new ATOM 205 N ASN A 14 5.168 -6.255 -12.267 1.00 0.00 N ATOM 206 CA ASN A 14 5.303 -7.657 -11.920 1.00 0.00 C ATOM 207 C ASN A 14 5.957 -8.424 -13.068 1.00 0.00 C ATOM 208 O ASN A 14 6.838 -9.250 -12.835 1.00 0.00 O ATOM 209 CB ASN A 14 3.917 -8.201 -11.578 1.00 0.00 C ATOM 210 CG ASN A 14 3.966 -9.668 -11.186 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.707 -10.056 -10.287 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.168 -10.488 -11.863 1.00 0.00 N ATOM 0 H ASN A 14 4.215 -5.899 -12.197 1.00 0.00 H new ATOM 0 HA ASN A 14 5.951 -7.780 -11.052 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.491 -7.620 -10.760 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.256 -8.076 -12.436 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.155 -11.484 -11.643 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.569 -10.121 -12.602 1.00 0.00 H new ATOM 219 N GLU A 15 5.521 -8.149 -14.299 1.00 0.00 N ATOM 220 CA GLU A 15 6.130 -8.682 -15.507 1.00 0.00 C ATOM 221 C GLU A 15 7.623 -8.344 -15.574 1.00 0.00 C ATOM 222 O GLU A 15 8.470 -9.230 -15.465 1.00 0.00 O ATOM 223 CB GLU A 15 5.359 -8.152 -16.721 1.00 0.00 C ATOM 224 CG GLU A 15 5.573 -9.018 -17.964 1.00 0.00 C ATOM 225 CD GLU A 15 6.987 -8.882 -18.532 1.00 0.00 C ATOM 226 OE1 GLU A 15 7.312 -7.776 -19.013 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 7.730 -9.887 -18.481 1.00 0.00 O ATOM 0 H GLU A 15 4.723 -7.540 -14.481 1.00 0.00 H new ATOM 0 HA GLU A 15 6.069 -9.770 -15.501 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.295 -8.114 -16.486 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.675 -7.131 -16.933 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.384 -10.062 -17.713 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.849 -8.737 -18.728 1.00 0.00 H new ATOM 296 N LEU A 20 14.229 -6.660 -8.931 1.00 0.00 N ATOM 297 CA LEU A 20 14.355 -5.298 -8.445 1.00 0.00 C ATOM 298 C LEU A 20 14.112 -5.158 -6.948 1.00 0.00 C ATOM 299 O LEU A 20 13.838 -6.144 -6.262 1.00 0.00 O ATOM 300 CB LEU A 20 13.432 -4.412 -9.273 1.00 0.00 C ATOM 301 CG LEU A 20 11.936 -4.388 -8.936 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.331 -5.772 -8.716 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.663 -3.556 -7.690 1.00 0.00 C ATOM 0 HA LEU A 20 15.389 -4.976 -8.572 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.803 -3.390 -9.201 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.531 -4.715 -10.315 1.00 0.00 H new ATOM 0 HG LEU A 20 11.464 -3.944 -9.813 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.271 -5.673 -8.482 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.449 -6.369 -9.621 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.841 -6.264 -7.888 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.594 -3.559 -7.478 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.202 -3.981 -6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.997 -2.532 -7.856 1.00 0.00 H new ATOM 315 N GLN A 21 14.210 -3.925 -6.441 1.00 0.00 N ATOM 316 CA GLN A 21 14.035 -3.688 -5.018 1.00 0.00 C ATOM 317 C GLN A 21 13.116 -2.504 -4.723 1.00 0.00 C ATOM 318 O GLN A 21 13.231 -1.449 -5.347 1.00 0.00 O ATOM 319 CB GLN A 21 15.403 -3.450 -4.380 1.00 0.00 C ATOM 320 CG GLN A 21 16.442 -4.449 -4.900 1.00 0.00 C ATOM 321 CD GLN A 21 17.707 -4.470 -4.047 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.811 -3.768 -3.044 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.685 -5.280 -4.439 1.00 0.00 N ATOM 0 H GLN A 21 14.407 -3.090 -6.992 1.00 0.00 H new ATOM 0 HA GLN A 21 13.558 -4.572 -4.594 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.734 -2.434 -4.593 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.321 -3.538 -3.297 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.004 -5.447 -4.920 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.704 -4.195 -5.927 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.570 -5.851 -5.276 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.551 -5.331 -3.903 1.00 0.00 H new ATOM 332 N TYR A 22 12.199 -2.683 -3.764 1.00 0.00 N ATOM 333 CA TYR A 22 11.377 -1.597 -3.240 1.00 0.00 C ATOM 334 C TYR A 22 11.928 -1.237 -1.867 1.00 0.00 C ATOM 335 O TYR A 22 12.139 -2.107 -1.025 1.00 0.00 O ATOM 336 CB TYR A 22 9.903 -2.018 -3.120 1.00 0.00 C ATOM 337 CG TYR A 22 9.044 -1.540 -4.272 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.382 -1.938 -5.571 1.00 0.00 C ATOM 339 CD2 TYR A 22 7.923 -0.714 -4.056 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.638 -1.484 -6.664 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.194 -0.240 -5.151 1.00 0.00 C ATOM 342 CZ TYR A 22 7.551 -0.616 -6.459 1.00 0.00 C ATOM 343 OH TYR A 22 6.847 -0.134 -7.519 1.00 0.00 O ATOM 0 H TYR A 22 12.010 -3.588 -3.332 1.00 0.00 H new ATOM 0 HA TYR A 22 11.414 -0.744 -3.918 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.847 -3.105 -3.062 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.496 -1.628 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.221 -2.599 -5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.629 -0.449 -3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.898 -1.799 -7.664 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.353 0.418 -4.992 1.00 0.00 H new ATOM 0 HH TYR A 22 6.150 0.475 -7.199 1.00 0.00 H new ATOM 353 N MET A 23 12.158 0.059 -1.651 1.00 0.00 N ATOM 354 CA MET A 23 12.691 0.574 -0.399 1.00 0.00 C ATOM 355 C MET A 23 11.849 1.754 0.079 1.00 0.00 C ATOM 356 O MET A 23 11.430 2.593 -0.718 1.00 0.00 O ATOM 357 CB MET A 23 14.179 0.908 -0.539 1.00 0.00 C ATOM 358 CG MET A 23 14.444 1.989 -1.586 1.00 0.00 C ATOM 359 SD MET A 23 16.196 2.280 -1.936 1.00 0.00 S ATOM 360 CE MET A 23 16.535 0.808 -2.932 1.00 0.00 C ATOM 0 H MET A 23 11.977 0.782 -2.348 1.00 0.00 H new ATOM 0 HA MET A 23 12.626 -0.194 0.371 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.565 1.239 0.425 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.726 0.005 -0.809 1.00 0.00 H new ATOM 0 HG2 MET A 23 13.943 1.710 -2.513 1.00 0.00 H new ATOM 0 HG3 MET A 23 13.994 2.922 -1.248 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.513 0.905 -3.404 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.527 -0.074 -2.292 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.770 0.705 -3.701 1.00 0.00 H new ATOM 370 N LEU A 24 11.599 1.816 1.391 1.00 0.00 N ATOM 371 CA LEU A 24 10.649 2.755 1.960 1.00 0.00 C ATOM 372 C LEU A 24 11.388 3.898 2.639 1.00 0.00 C ATOM 373 O LEU A 24 12.243 3.704 3.501 1.00 0.00 O ATOM 374 CB LEU A 24 9.750 1.985 2.936 1.00 0.00 C ATOM 375 CG LEU A 24 8.612 2.801 3.569 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.077 3.646 4.752 1.00 0.00 C ATOM 377 CD2 LEU A 24 7.895 3.686 2.557 1.00 0.00 C ATOM 0 H LEU A 24 12.052 1.215 2.080 1.00 0.00 H new ATOM 0 HA LEU A 24 10.027 3.201 1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.315 1.135 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.372 1.581 3.735 1.00 0.00 H new ATOM 0 HG LEU A 24 7.905 2.059 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.231 4.200 5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.489 2.996 5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.843 4.346 4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.101 4.240 3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.606 4.386 2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.465 3.065 1.771 1.00 0.00 H new ATOM 389 N LEU A 25 11.018 5.102 2.209 1.00 0.00 N ATOM 390 CA LEU A 25 11.457 6.386 2.718 1.00 0.00 C ATOM 391 C LEU A 25 10.207 7.072 3.249 1.00 0.00 C ATOM 392 O LEU A 25 9.127 6.496 3.154 1.00 0.00 O ATOM 393 CB LEU A 25 12.105 7.198 1.588 1.00 0.00 C ATOM 394 CG LEU A 25 13.246 6.454 0.888 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.780 7.302 -0.262 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.392 6.182 1.861 1.00 0.00 C ATOM 0 H LEU A 25 10.356 5.206 1.440 1.00 0.00 H new ATOM 0 HA LEU A 25 12.205 6.286 3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.343 7.457 0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.486 8.135 1.995 1.00 0.00 H new ATOM 0 HG LEU A 25 12.856 5.507 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.592 6.771 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.979 7.491 -0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.151 8.250 0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.192 5.653 1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.773 7.127 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.030 5.572 2.688 1.00 0.00 H new ATOM 408 N SER A 26 10.356 8.284 3.794 1.00 0.00 N ATOM 409 CA SER A 26 9.407 9.022 4.629 1.00 0.00 C ATOM 410 C SER A 26 8.256 8.293 5.301 1.00 0.00 C ATOM 411 O SER A 26 7.813 7.194 4.988 1.00 0.00 O ATOM 412 CB SER A 26 8.749 10.132 3.850 1.00 0.00 C ATOM 413 OG SER A 26 8.252 11.134 4.706 1.00 0.00 O ATOM 0 H SER A 26 11.214 8.816 3.650 1.00 0.00 H new ATOM 0 HA SER A 26 10.083 9.329 5.427 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.468 10.568 3.156 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.934 9.725 3.251 1.00 0.00 H new ATOM 0 HG SER A 26 7.297 10.984 4.866 1.00 0.00 H new ATOM 419 N GLN A 27 7.769 9.008 6.297 1.00 0.00 N ATOM 420 CA GLN A 27 6.822 8.558 7.263 1.00 0.00 C ATOM 421 C GLN A 27 6.729 9.642 8.332 1.00 0.00 C ATOM 422 O GLN A 27 7.256 9.495 9.434 1.00 0.00 O ATOM 423 CB GLN A 27 7.199 7.171 7.777 1.00 0.00 C ATOM 424 CG GLN A 27 6.507 6.802 9.090 1.00 0.00 C ATOM 425 CD GLN A 27 5.137 7.454 9.282 1.00 0.00 C ATOM 426 OE1 GLN A 27 4.813 7.921 10.372 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.313 7.496 8.236 1.00 0.00 N ATOM 0 H GLN A 27 8.050 9.976 6.450 1.00 0.00 H new ATOM 0 HA GLN A 27 5.826 8.420 6.841 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.945 6.429 7.020 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.279 7.125 7.918 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.391 5.719 9.135 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.152 7.088 9.921 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.604 7.102 7.341 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.391 7.922 8.330 1.00 0.00 H new ATOM 436 N THR A 28 6.051 10.739 8.006 1.00 0.00 N ATOM 437 CA THR A 28 5.963 11.876 8.913 1.00 0.00 C ATOM 438 C THR A 28 4.814 12.785 8.498 1.00 0.00 C ATOM 439 O THR A 28 4.274 12.658 7.401 1.00 0.00 O ATOM 440 CB THR A 28 7.303 12.621 8.939 1.00 0.00 C ATOM 441 OG1 THR A 28 7.221 13.782 9.738 1.00 0.00 O ATOM 442 CG2 THR A 28 7.745 13.004 7.529 1.00 0.00 C ATOM 0 H THR A 28 5.556 10.863 7.123 1.00 0.00 H new ATOM 0 HA THR A 28 5.756 11.527 9.925 1.00 0.00 H new ATOM 0 HB THR A 28 8.042 11.945 9.370 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.088 14.239 9.741 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.698 13.531 7.577 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.858 12.103 6.926 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.995 13.652 7.076 1.00 0.00 H new ATOM 450 N GLY A 29 4.448 13.701 9.390 1.00 0.00 N ATOM 451 CA GLY A 29 3.298 14.564 9.218 1.00 0.00 C ATOM 452 C GLY A 29 2.455 14.516 10.488 1.00 0.00 C ATOM 453 O GLY A 29 2.961 14.165 11.554 1.00 0.00 O ATOM 0 H GLY A 29 4.953 13.862 10.262 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.619 15.586 9.016 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.708 14.240 8.361 1.00 0.00 H new ATOM 457 N PRO A 30 1.167 14.865 10.396 1.00 0.00 N ATOM 458 CA PRO A 30 0.232 14.741 11.495 1.00 0.00 C ATOM 459 C PRO A 30 -0.093 13.262 11.699 1.00 0.00 C ATOM 460 O PRO A 30 0.228 12.426 10.851 1.00 0.00 O ATOM 461 CB PRO A 30 -1.004 15.525 11.065 1.00 0.00 C ATOM 462 CG PRO A 30 -0.972 15.389 9.542 1.00 0.00 C ATOM 463 CD PRO A 30 0.523 15.389 9.211 1.00 0.00 C ATOM 0 HA PRO A 30 0.624 15.124 12.437 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.917 15.108 11.490 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.953 16.567 11.380 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.456 14.470 9.211 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.490 16.215 9.055 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.735 14.769 8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.877 16.394 8.981 1.00 0.00 H new ATOM 471 N VAL A 31 -0.728 12.932 12.825 1.00 0.00 N ATOM 472 CA VAL A 31 -1.004 11.548 13.176 1.00 0.00 C ATOM 473 C VAL A 31 -2.048 10.900 12.268 1.00 0.00 C ATOM 474 O VAL A 31 -2.276 9.699 12.362 1.00 0.00 O ATOM 475 CB VAL A 31 -1.429 11.498 14.651 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.921 11.803 14.802 1.00 0.00 C ATOM 477 CG2 VAL A 31 -1.095 10.132 15.252 1.00 0.00 C ATOM 0 H VAL A 31 -1.060 13.612 13.509 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.095 10.964 13.029 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.874 12.263 15.193 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.196 11.761 15.856 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.130 12.799 14.412 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.501 11.066 14.246 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.401 10.110 16.298 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.624 9.353 14.702 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.021 9.958 15.185 1.00 0.00 H new ATOM 487 N HIS A 32 -2.686 11.678 11.386 1.00 0.00 N ATOM 488 CA HIS A 32 -3.787 11.171 10.579 1.00 0.00 C ATOM 489 C HIS A 32 -3.609 11.439 9.086 1.00 0.00 C ATOM 490 O HIS A 32 -4.461 11.045 8.291 1.00 0.00 O ATOM 491 CB HIS A 32 -5.098 11.720 11.147 1.00 0.00 C ATOM 492 CG HIS A 32 -5.163 13.224 11.242 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.402 13.944 12.419 1.00 0.00 N ATOM 494 CD2 HIS A 32 -5.000 14.101 10.208 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.375 15.235 12.061 1.00 0.00 C ATOM 496 NE2 HIS A 32 -5.133 15.359 10.743 1.00 0.00 N ATOM 0 H HIS A 32 -2.455 12.657 11.218 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.807 10.083 10.643 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.922 11.373 10.523 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.252 11.300 12.141 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.805 13.854 9.175 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.527 16.063 12.738 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.061 16.237 10.229 1.00 0.00 H new ATOM 504 N ALA A 33 -2.519 12.102 8.693 1.00 0.00 N ATOM 505 CA ALA A 33 -2.131 12.187 7.294 1.00 0.00 C ATOM 506 C ALA A 33 -0.627 11.938 7.192 1.00 0.00 C ATOM 507 O ALA A 33 0.161 12.880 7.155 1.00 0.00 O ATOM 508 CB ALA A 33 -2.541 13.537 6.705 1.00 0.00 C ATOM 0 H ALA A 33 -1.890 12.588 9.332 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.647 11.427 6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.243 13.583 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.622 13.653 6.780 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.051 14.339 7.257 1.00 0.00 H new ATOM 514 N PRO A 34 -0.218 10.664 7.147 1.00 0.00 N ATOM 515 CA PRO A 34 1.171 10.246 7.089 1.00 0.00 C ATOM 516 C PRO A 34 1.722 10.380 5.675 1.00 0.00 C ATOM 517 O PRO A 34 1.051 9.998 4.716 1.00 0.00 O ATOM 518 CB PRO A 34 1.152 8.780 7.514 1.00 0.00 C ATOM 519 CG PRO A 34 -0.191 8.292 6.982 1.00 0.00 C ATOM 520 CD PRO A 34 -1.099 9.509 7.162 1.00 0.00 C ATOM 0 HA PRO A 34 1.808 10.858 7.728 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.984 8.223 7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.222 8.672 8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.125 7.990 5.937 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.557 7.430 7.540 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.836 9.569 6.361 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.651 9.450 8.100 1.00 0.00 H new ATOM 528 N LEU A 35 2.936 10.918 5.531 1.00 0.00 N ATOM 529 CA LEU A 35 3.583 10.927 4.226 1.00 0.00 C ATOM 530 C LEU A 35 4.672 9.866 4.171 1.00 0.00 C ATOM 531 O LEU A 35 5.640 9.890 4.934 1.00 0.00 O ATOM 532 CB LEU A 35 4.168 12.307 3.905 1.00 0.00 C ATOM 533 CG LEU A 35 4.691 12.455 2.470 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.057 11.815 2.253 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.701 11.902 1.452 1.00 0.00 C ATOM 0 H LEU A 35 3.476 11.342 6.285 1.00 0.00 H new ATOM 0 HA LEU A 35 2.828 10.700 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.402 13.063 4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.983 12.513 4.599 1.00 0.00 H new ATOM 0 HG LEU A 35 4.806 13.528 2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.365 11.957 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.786 12.281 2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.998 10.749 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.106 12.024 0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.531 10.843 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.758 12.442 1.531 1.00 0.00 H new ATOM 547 N PHE A 36 4.457 8.938 3.233 1.00 0.00 N ATOM 548 CA PHE A 36 5.331 7.819 2.945 1.00 0.00 C ATOM 549 C PHE A 36 5.817 7.954 1.511 1.00 0.00 C ATOM 550 O PHE A 36 5.032 8.257 0.613 1.00 0.00 O ATOM 551 CB PHE A 36 4.575 6.496 3.065 1.00 0.00 C ATOM 552 CG PHE A 36 4.327 5.991 4.465 1.00 0.00 C ATOM 553 CD1 PHE A 36 5.306 5.219 5.107 1.00 0.00 C ATOM 554 CD2 PHE A 36 3.122 6.281 5.116 1.00 0.00 C ATOM 555 CE1 PHE A 36 5.059 4.710 6.391 1.00 0.00 C ATOM 556 CE2 PHE A 36 2.880 5.776 6.399 1.00 0.00 C ATOM 557 CZ PHE A 36 3.844 4.976 7.030 1.00 0.00 C ATOM 0 H PHE A 36 3.632 8.956 2.634 1.00 0.00 H new ATOM 0 HA PHE A 36 6.159 7.824 3.654 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.612 6.606 2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.132 5.734 2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.246 5.017 4.615 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.379 6.894 4.628 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.809 4.111 6.887 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.952 6.002 6.903 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.648 4.565 8.009 1.00 0.00 H new ATOM 567 N VAL A 37 7.112 7.733 1.291 1.00 0.00 N ATOM 568 CA VAL A 37 7.647 7.771 -0.055 1.00 0.00 C ATOM 569 C VAL A 37 8.396 6.483 -0.325 1.00 0.00 C ATOM 570 O VAL A 37 9.360 6.147 0.352 1.00 0.00 O ATOM 571 CB VAL A 37 8.514 9.016 -0.299 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.627 10.214 -0.568 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.342 9.449 0.888 1.00 0.00 C ATOM 0 H VAL A 37 7.796 7.529 2.020 1.00 0.00 H new ATOM 0 HA VAL A 37 6.822 7.851 -0.763 1.00 0.00 H new ATOM 0 HB VAL A 37 9.163 8.728 -1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.247 11.094 -0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.015 10.023 -1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.980 10.388 0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.921 10.334 0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.684 9.682 1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.019 8.644 1.172 1.00 0.00 H new ATOM 583 N MET A 38 7.936 5.758 -1.339 1.00 0.00 N ATOM 584 CA MET A 38 8.511 4.486 -1.706 1.00 0.00 C ATOM 585 C MET A 38 9.335 4.717 -2.954 1.00 0.00 C ATOM 586 O MET A 38 8.883 5.391 -3.879 1.00 0.00 O ATOM 587 CB MET A 38 7.394 3.490 -1.997 1.00 0.00 C ATOM 588 CG MET A 38 6.752 3.117 -0.670 1.00 0.00 C ATOM 589 SD MET A 38 5.530 1.791 -0.764 1.00 0.00 S ATOM 590 CE MET A 38 6.145 0.769 0.593 1.00 0.00 C ATOM 0 H MET A 38 7.152 6.044 -1.926 1.00 0.00 H new ATOM 0 HA MET A 38 9.129 4.085 -0.903 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.656 3.928 -2.669 1.00 0.00 H new ATOM 0 HB3 MET A 38 7.791 2.604 -2.493 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.537 2.820 0.026 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.274 4.003 -0.252 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.618 -0.185 0.598 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.213 0.593 0.461 1.00 0.00 H new ATOM 0 HE3 MET A 38 5.976 1.281 1.540 1.00 0.00 H new ATOM 600 N SER A 39 10.543 4.156 -2.981 1.00 0.00 N ATOM 601 CA SER A 39 11.399 4.306 -4.129 1.00 0.00 C ATOM 602 C SER A 39 11.795 2.926 -4.626 1.00 0.00 C ATOM 603 O SER A 39 12.149 2.048 -3.844 1.00 0.00 O ATOM 604 CB SER A 39 12.579 5.221 -3.796 1.00 0.00 C ATOM 605 OG SER A 39 13.521 4.572 -2.973 1.00 0.00 O ATOM 0 H SER A 39 10.938 3.600 -2.222 1.00 0.00 H new ATOM 0 HA SER A 39 10.878 4.800 -4.949 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.062 5.544 -4.718 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.215 6.118 -3.296 1.00 0.00 H new ATOM 0 HG SER A 39 14.263 5.183 -2.780 1.00 0.00 H new ATOM 611 N VAL A 40 11.728 2.750 -5.940 1.00 0.00 N ATOM 612 CA VAL A 40 11.982 1.468 -6.570 1.00 0.00 C ATOM 613 C VAL A 40 13.272 1.533 -7.374 1.00 0.00 C ATOM 614 O VAL A 40 13.501 2.505 -8.091 1.00 0.00 O ATOM 615 CB VAL A 40 10.781 1.077 -7.430 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.441 2.161 -8.449 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.073 -0.222 -8.187 1.00 0.00 C ATOM 0 H VAL A 40 11.495 3.495 -6.596 1.00 0.00 H new ATOM 0 HA VAL A 40 12.112 0.695 -5.813 1.00 0.00 H new ATOM 0 HB VAL A 40 9.934 0.944 -6.757 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.582 1.847 -9.042 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.203 3.088 -7.928 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.295 2.323 -9.106 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.210 -0.490 -8.796 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.941 -0.081 -8.830 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.276 -1.021 -7.474 1.00 0.00 H new ATOM 627 N GLU A 41 14.101 0.493 -7.242 1.00 0.00 N ATOM 628 CA GLU A 41 15.416 0.431 -7.857 1.00 0.00 C ATOM 629 C GLU A 41 15.515 -0.727 -8.841 1.00 0.00 C ATOM 630 O GLU A 41 15.341 -1.887 -8.466 1.00 0.00 O ATOM 631 CB GLU A 41 16.471 0.277 -6.754 1.00 0.00 C ATOM 632 CG GLU A 41 17.872 0.125 -7.351 1.00 0.00 C ATOM 633 CD GLU A 41 18.930 0.052 -6.249 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.070 -1.044 -5.660 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.590 1.084 -6.001 1.00 0.00 O ATOM 0 H GLU A 41 13.868 -0.337 -6.696 1.00 0.00 H new ATOM 0 HA GLU A 41 15.587 1.351 -8.415 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.444 1.146 -6.097 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.237 -0.593 -6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.915 -0.776 -7.962 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.084 0.967 -8.009 1.00 0.00 H new ATOM 642 N VAL A 42 15.800 -0.376 -10.101 1.00 0.00 N ATOM 643 CA VAL A 42 16.029 -1.311 -11.195 1.00 0.00 C ATOM 644 C VAL A 42 17.248 -0.850 -11.992 1.00 0.00 C ATOM 645 O VAL A 42 17.362 0.336 -12.288 1.00 0.00 O ATOM 646 CB VAL A 42 14.822 -1.344 -12.140 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.934 -2.580 -13.026 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.476 -1.386 -11.425 1.00 0.00 C ATOM 0 H VAL A 42 15.879 0.599 -10.390 1.00 0.00 H new ATOM 0 HA VAL A 42 16.187 -2.305 -10.777 1.00 0.00 H new ATOM 0 HB VAL A 42 14.847 -0.417 -12.713 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.082 -2.619 -13.705 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.857 -2.531 -13.604 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.943 -3.475 -12.403 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.673 -1.408 -12.162 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.422 -2.280 -10.803 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.369 -0.501 -10.798 1.00 0.00 H new ATOM 658 N ASN A 43 18.153 -1.770 -12.343 1.00 0.00 N ATOM 659 CA ASN A 43 19.360 -1.475 -13.109 1.00 0.00 C ATOM 660 C ASN A 43 20.189 -0.312 -12.537 1.00 0.00 C ATOM 661 O ASN A 43 21.023 0.256 -13.241 1.00 0.00 O ATOM 662 CB ASN A 43 18.979 -1.217 -14.575 1.00 0.00 C ATOM 663 CG ASN A 43 20.168 -1.363 -15.515 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.205 -1.915 -15.155 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.025 -0.864 -16.738 1.00 0.00 N ATOM 0 H ASN A 43 18.062 -2.756 -12.097 1.00 0.00 H new ATOM 0 HA ASN A 43 20.009 -2.348 -13.039 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.196 -1.914 -14.873 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.565 -0.213 -14.669 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.790 -0.933 -17.410 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.151 -0.412 -17.005 1.00 0.00 H new ATOM 672 N GLY A 44 19.976 0.052 -11.267 1.00 0.00 N ATOM 673 CA GLY A 44 20.702 1.151 -10.636 1.00 0.00 C ATOM 674 C GLY A 44 20.006 2.495 -10.811 1.00 0.00 C ATOM 675 O GLY A 44 20.570 3.532 -10.464 1.00 0.00 O ATOM 0 H GLY A 44 19.300 -0.405 -10.655 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.816 0.942 -9.572 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.705 1.208 -11.059 1.00 0.00 H new ATOM 679 N GLN A 45 18.786 2.480 -11.345 1.00 0.00 N ATOM 680 CA GLN A 45 17.965 3.662 -11.463 1.00 0.00 C ATOM 681 C GLN A 45 16.900 3.564 -10.387 1.00 0.00 C ATOM 682 O GLN A 45 16.262 2.525 -10.236 1.00 0.00 O ATOM 683 CB GLN A 45 17.314 3.703 -12.846 1.00 0.00 C ATOM 684 CG GLN A 45 18.312 4.266 -13.844 1.00 0.00 C ATOM 685 CD GLN A 45 17.785 4.262 -15.274 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.619 3.970 -15.525 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.652 4.589 -16.231 1.00 0.00 N ATOM 0 H GLN A 45 18.345 1.635 -11.708 1.00 0.00 H new ATOM 0 HA GLN A 45 18.557 4.569 -11.343 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.004 2.702 -13.147 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.416 4.321 -12.822 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.567 5.287 -13.559 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.232 3.683 -13.799 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.614 4.826 -15.988 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.354 4.602 -17.206 1.00 0.00 H new ATOM 696 N VAL A 46 16.714 4.653 -9.643 1.00 0.00 N ATOM 697 CA VAL A 46 15.778 4.664 -8.536 1.00 0.00 C ATOM 698 C VAL A 46 14.782 5.793 -8.751 1.00 0.00 C ATOM 699 O VAL A 46 15.161 6.912 -9.102 1.00 0.00 O ATOM 700 CB VAL A 46 16.516 4.804 -7.200 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.541 4.591 -6.044 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.650 3.789 -7.084 1.00 0.00 C ATOM 0 H VAL A 46 17.202 5.536 -9.792 1.00 0.00 H new ATOM 0 HA VAL A 46 15.237 3.718 -8.498 1.00 0.00 H new ATOM 0 HB VAL A 46 16.938 5.808 -7.157 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.072 4.692 -5.097 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.747 5.336 -6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.108 3.593 -6.113 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.154 3.914 -6.126 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.243 2.780 -7.151 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.364 3.947 -7.892 1.00 0.00 H new ATOM 712 N PHE A 47 13.503 5.491 -8.528 1.00 0.00 N ATOM 713 CA PHE A 47 12.423 6.443 -8.731 1.00 0.00 C ATOM 714 C PHE A 47 11.516 6.431 -7.512 1.00 0.00 C ATOM 715 O PHE A 47 11.169 5.367 -7.011 1.00 0.00 O ATOM 716 CB PHE A 47 11.675 6.093 -10.013 1.00 0.00 C ATOM 717 CG PHE A 47 12.450 6.461 -11.260 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.419 5.591 -11.788 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.196 7.688 -11.890 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.129 5.951 -12.940 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.922 8.052 -13.031 1.00 0.00 C ATOM 722 CZ PHE A 47 13.892 7.189 -13.553 1.00 0.00 C ATOM 0 H PHE A 47 13.191 4.577 -8.201 1.00 0.00 H new ATOM 0 HA PHE A 47 12.814 7.454 -8.846 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.462 5.024 -10.024 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.715 6.609 -10.021 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.616 4.645 -11.305 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.441 8.352 -11.495 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.860 5.274 -13.357 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.733 9.002 -13.509 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.457 7.477 -14.427 1.00 0.00 H new ATOM 732 N GLU A 48 11.143 7.622 -7.049 1.00 0.00 N ATOM 733 CA GLU A 48 10.482 7.823 -5.770 1.00 0.00 C ATOM 734 C GLU A 48 9.063 8.354 -5.974 1.00 0.00 C ATOM 735 O GLU A 48 8.835 9.253 -6.782 1.00 0.00 O ATOM 736 CB GLU A 48 11.323 8.804 -4.954 1.00 0.00 C ATOM 737 CG GLU A 48 10.899 8.803 -3.488 1.00 0.00 C ATOM 738 CD GLU A 48 11.512 9.983 -2.741 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.707 9.884 -2.384 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.787 10.981 -2.531 1.00 0.00 O1- ATOM 0 H GLU A 48 11.296 8.488 -7.565 1.00 0.00 H new ATOM 0 HA GLU A 48 10.397 6.876 -5.237 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.377 8.536 -5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.218 9.808 -5.366 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.812 8.850 -3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.208 7.870 -3.017 1.00 0.00 H new ATOM 747 N GLY A 49 8.108 7.788 -5.230 1.00 0.00 N ATOM 748 CA GLY A 49 6.703 8.170 -5.315 1.00 0.00 C ATOM 749 C GLY A 49 6.133 8.418 -3.922 1.00 0.00 C ATOM 750 O GLY A 49 6.381 7.630 -3.010 1.00 0.00 O ATOM 0 H GLY A 49 8.293 7.050 -4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.600 9.069 -5.922 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.135 7.383 -5.812 1.00 0.00 H new ATOM 754 N SER A 50 5.369 9.505 -3.754 1.00 0.00 N ATOM 755 CA SER A 50 4.839 9.903 -2.453 1.00 0.00 C ATOM 756 C SER A 50 3.356 9.589 -2.339 1.00 0.00 C ATOM 757 O SER A 50 2.548 10.068 -3.132 1.00 0.00 O ATOM 758 CB SER A 50 5.082 11.399 -2.218 1.00 0.00 C ATOM 759 OG SER A 50 4.416 12.177 -3.191 1.00 0.00 O ATOM 0 H SER A 50 5.104 10.129 -4.517 1.00 0.00 H new ATOM 0 HA SER A 50 5.363 9.330 -1.688 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.733 11.676 -1.223 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.151 11.607 -2.250 1.00 0.00 H new ATOM 0 HG SER A 50 3.605 11.711 -3.483 1.00 0.00 H new ATOM 765 N GLY A 51 3.008 8.775 -1.341 1.00 0.00 N ATOM 766 CA GLY A 51 1.632 8.413 -1.069 1.00 0.00 C ATOM 767 C GLY A 51 1.306 8.472 0.424 1.00 0.00 C ATOM 768 O GLY A 51 2.191 8.326 1.271 1.00 0.00 O ATOM 0 H GLY A 51 3.681 8.352 -0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.967 9.085 -1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.442 7.406 -1.442 1.00 0.00 H new ATOM 772 N PRO A 52 0.027 8.683 0.745 1.00 0.00 N ATOM 773 CA PRO A 52 -0.513 8.506 2.076 1.00 0.00 C ATOM 774 C PRO A 52 -0.765 7.015 2.306 1.00 0.00 C ATOM 775 O PRO A 52 -1.300 6.333 1.434 1.00 0.00 O ATOM 776 CB PRO A 52 -1.828 9.283 2.072 1.00 0.00 C ATOM 777 CG PRO A 52 -2.312 9.124 0.634 1.00 0.00 C ATOM 778 CD PRO A 52 -1.011 9.117 -0.173 1.00 0.00 C ATOM 0 HA PRO A 52 0.153 8.857 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.542 8.873 2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.679 10.330 2.335 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.875 8.201 0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.966 9.943 0.336 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.085 8.442 -1.026 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.792 10.109 -0.569 1.00 0.00 H new ATOM 786 N THR A 53 -0.382 6.504 3.477 1.00 0.00 N ATOM 787 CA THR A 53 -0.653 5.119 3.844 1.00 0.00 C ATOM 788 C THR A 53 -0.057 4.110 2.846 1.00 0.00 C ATOM 789 O THR A 53 -0.603 3.037 2.603 1.00 0.00 O ATOM 790 CB THR A 53 -2.154 4.998 4.136 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.432 5.759 5.287 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.673 3.580 4.364 1.00 0.00 C ATOM 0 H THR A 53 0.120 7.035 4.189 1.00 0.00 H new ATOM 0 HA THR A 53 -0.130 4.841 4.759 1.00 0.00 H new ATOM 0 HB THR A 53 -2.663 5.354 3.240 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.388 5.700 5.495 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.744 3.612 4.562 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.486 2.977 3.476 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.160 3.138 5.218 1.00 0.00 H new ATOM 800 N LYS A 54 1.092 4.481 2.265 1.00 0.00 N ATOM 801 CA LYS A 54 1.990 3.631 1.477 1.00 0.00 C ATOM 802 C LYS A 54 1.490 3.151 0.108 1.00 0.00 C ATOM 803 O LYS A 54 2.307 2.979 -0.795 1.00 0.00 O ATOM 804 CB LYS A 54 2.388 2.390 2.292 1.00 0.00 C ATOM 805 CG LYS A 54 2.807 2.697 3.734 1.00 0.00 C ATOM 806 CD LYS A 54 3.202 1.390 4.429 1.00 0.00 C ATOM 807 CE LYS A 54 3.435 1.601 5.923 1.00 0.00 C ATOM 808 NZ LYS A 54 2.172 1.876 6.638 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.438 5.438 2.338 1.00 0.00 H new ATOM 0 HA LYS A 54 2.826 4.296 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.548 1.695 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.210 1.884 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.644 3.395 3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.987 3.176 4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.418 0.647 4.283 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.107 0.992 3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.908 0.715 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.125 2.432 6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.180 2.853 6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.370 1.751 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.075 1.218 7.437 1.00 0.00 H new ATOM 822 N LYS A 55 0.187 2.929 -0.077 1.00 0.00 N ATOM 823 CA LYS A 55 -0.344 2.332 -1.302 1.00 0.00 C ATOM 824 C LYS A 55 0.072 3.106 -2.553 1.00 0.00 C ATOM 825 O LYS A 55 0.821 2.601 -3.386 1.00 0.00 O ATOM 826 CB LYS A 55 -1.865 2.249 -1.175 1.00 0.00 C ATOM 827 CG LYS A 55 -2.476 1.555 -2.391 1.00 0.00 C ATOM 828 CD LYS A 55 -3.995 1.606 -2.260 1.00 0.00 C ATOM 829 CE LYS A 55 -4.664 1.028 -3.506 1.00 0.00 C ATOM 830 NZ LYS A 55 -6.133 1.152 -3.428 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.526 3.157 0.616 1.00 0.00 H new ATOM 0 HA LYS A 55 0.074 1.332 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.129 1.704 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.281 3.252 -1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.158 2.048 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.135 0.521 -2.449 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.308 1.045 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.318 2.637 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.299 1.547 -4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.390 -0.021 -3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.561 0.752 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.481 0.636 -2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.393 2.156 -3.347 1.00 0.00 H new ATOM 844 N LYS A 56 -0.425 4.338 -2.672 1.00 0.00 N ATOM 845 CA LYS A 56 -0.145 5.220 -3.796 1.00 0.00 C ATOM 846 C LYS A 56 1.357 5.432 -4.005 1.00 0.00 C ATOM 847 O LYS A 56 1.794 5.595 -5.142 1.00 0.00 O ATOM 848 CB LYS A 56 -0.881 6.535 -3.548 1.00 0.00 C ATOM 849 CG LYS A 56 -0.743 7.538 -4.701 1.00 0.00 C ATOM 850 CD LYS A 56 -1.260 6.957 -6.016 1.00 0.00 C ATOM 851 CE LYS A 56 -1.430 8.062 -7.064 1.00 0.00 C ATOM 852 NZ LYS A 56 -0.159 8.746 -7.359 1.00 0.00 N1+ ATOM 0 H LYS A 56 -1.044 4.754 -1.976 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.500 4.764 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.938 6.326 -3.383 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.500 6.989 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.295 8.447 -4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.303 7.822 -4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.565 6.203 -6.385 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.214 6.457 -5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.831 7.632 -7.982 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.159 8.790 -6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.278 9.771 -7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.579 8.400 -6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.120 8.551 -8.342 1.00 0.00 H new ATOM 866 N ALA A 57 2.149 5.431 -2.924 1.00 0.00 N ATOM 867 CA ALA A 57 3.593 5.590 -3.031 1.00 0.00 C ATOM 868 C ALA A 57 4.189 4.534 -3.965 1.00 0.00 C ATOM 869 O ALA A 57 4.777 4.867 -4.993 1.00 0.00 O ATOM 870 CB ALA A 57 4.219 5.517 -1.640 1.00 0.00 C ATOM 0 H ALA A 57 1.808 5.321 -1.969 1.00 0.00 H new ATOM 0 HA ALA A 57 3.814 6.566 -3.462 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.299 5.636 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.812 6.312 -1.016 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.993 4.550 -1.190 1.00 0.00 H new ATOM 876 N LYS A 58 4.028 3.259 -3.598 1.00 0.00 N ATOM 877 CA LYS A 58 4.450 2.124 -4.408 1.00 0.00 C ATOM 878 C LYS A 58 3.848 2.157 -5.815 1.00 0.00 C ATOM 879 O LYS A 58 4.546 1.856 -6.780 1.00 0.00 O ATOM 880 CB LYS A 58 4.141 0.831 -3.633 1.00 0.00 C ATOM 881 CG LYS A 58 3.664 -0.333 -4.502 1.00 0.00 C ATOM 882 CD LYS A 58 3.261 -1.501 -3.596 1.00 0.00 C ATOM 883 CE LYS A 58 2.501 -2.557 -4.401 1.00 0.00 C ATOM 884 NZ LYS A 58 1.150 -2.079 -4.760 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.594 2.988 -2.716 1.00 0.00 H new ATOM 0 HA LYS A 58 5.525 2.172 -4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.037 0.522 -3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.378 1.045 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.818 -0.023 -5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.456 -0.642 -5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.149 -1.945 -3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.638 -1.138 -2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.057 -2.799 -5.307 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.423 -3.476 -3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.559 -2.887 -5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.720 -1.605 -3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.218 -1.407 -5.551 1.00 0.00 H new ATOM 898 N LEU A 59 2.568 2.523 -5.938 1.00 0.00 N ATOM 899 CA LEU A 59 1.895 2.646 -7.224 1.00 0.00 C ATOM 900 C LEU A 59 2.641 3.608 -8.149 1.00 0.00 C ATOM 901 O LEU A 59 3.161 3.214 -9.193 1.00 0.00 O ATOM 902 CB LEU A 59 0.447 3.089 -6.961 1.00 0.00 C ATOM 903 CG LEU A 59 -0.461 3.159 -8.198 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.275 4.439 -9.005 1.00 0.00 C ATOM 905 CD2 LEU A 59 -0.190 1.982 -9.120 1.00 0.00 C ATOM 0 H LEU A 59 1.971 2.742 -5.140 1.00 0.00 H new ATOM 0 HA LEU A 59 1.886 1.687 -7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.000 2.401 -6.243 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.467 4.072 -6.491 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.483 3.137 -7.819 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.944 4.427 -9.865 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.504 5.301 -8.378 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.757 4.505 -9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.841 2.045 -9.992 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.851 2.004 -9.442 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.385 1.051 -8.588 1.00 0.00 H new ATOM 917 N HIS A 60 2.691 4.882 -7.757 1.00 0.00 N ATOM 918 CA HIS A 60 3.339 5.917 -8.541 1.00 0.00 C ATOM 919 C HIS A 60 4.793 5.560 -8.845 1.00 0.00 C ATOM 920 O HIS A 60 5.265 5.770 -9.961 1.00 0.00 O ATOM 921 CB HIS A 60 3.233 7.242 -7.790 1.00 0.00 C ATOM 922 CG HIS A 60 3.452 8.459 -8.651 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.748 9.735 -8.170 1.00 0.00 N ATOM 924 CD2 HIS A 60 3.387 8.496 -10.015 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.846 10.514 -9.259 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.636 9.799 -10.380 1.00 0.00 N ATOM 0 H HIS A 60 2.281 5.218 -6.886 1.00 0.00 H new ATOM 0 HA HIS A 60 2.836 6.008 -9.503 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.247 7.308 -7.331 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.963 7.247 -6.980 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.181 7.667 -10.676 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.064 11.572 -9.238 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.658 10.160 -11.334 1.00 0.00 H new ATOM 934 N ALA A 61 5.507 5.021 -7.851 1.00 0.00 N ATOM 935 CA ALA A 61 6.877 4.567 -8.034 1.00 0.00 C ATOM 936 C ALA A 61 6.963 3.559 -9.176 1.00 0.00 C ATOM 937 O ALA A 61 7.819 3.690 -10.049 1.00 0.00 O ATOM 938 CB ALA A 61 7.383 3.972 -6.720 1.00 0.00 C ATOM 0 H ALA A 61 5.148 4.891 -6.905 1.00 0.00 H new ATOM 0 HA ALA A 61 7.511 5.411 -8.305 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.410 3.629 -6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.349 4.732 -5.939 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.752 3.130 -6.435 1.00 0.00 H new ATOM 944 N ALA A 62 6.080 2.552 -9.174 1.00 0.00 N ATOM 945 CA ALA A 62 6.031 1.550 -10.226 1.00 0.00 C ATOM 946 C ALA A 62 5.867 2.199 -11.593 1.00 0.00 C ATOM 947 O ALA A 62 6.600 1.875 -12.521 1.00 0.00 O ATOM 948 CB ALA A 62 4.877 0.583 -9.970 1.00 0.00 C ATOM 0 H ALA A 62 5.384 2.416 -8.441 1.00 0.00 H new ATOM 0 HA ALA A 62 6.973 1.002 -10.218 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.846 -0.165 -10.762 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.023 0.089 -9.010 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.937 1.134 -9.955 1.00 0.00 H new ATOM 954 N GLU A 63 4.907 3.118 -11.710 1.00 0.00 N ATOM 955 CA GLU A 63 4.624 3.812 -12.963 1.00 0.00 C ATOM 956 C GLU A 63 5.878 4.500 -13.513 1.00 0.00 C ATOM 957 O GLU A 63 6.298 4.249 -14.650 1.00 0.00 O ATOM 958 CB GLU A 63 3.517 4.841 -12.714 1.00 0.00 C ATOM 959 CG GLU A 63 2.179 4.177 -12.373 1.00 0.00 C ATOM 960 CD GLU A 63 1.396 3.838 -13.640 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.999 3.241 -14.558 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 0.196 4.182 -13.684 1.00 0.00 O ATOM 0 H GLU A 63 4.305 3.401 -10.937 1.00 0.00 H new ATOM 0 HA GLU A 63 4.298 3.086 -13.708 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.812 5.500 -11.898 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.396 5.465 -13.600 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.356 3.269 -11.797 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.589 4.843 -11.744 1.00 0.00 H new ATOM 969 N LYS A 64 6.474 5.377 -12.698 1.00 0.00 N ATOM 970 CA LYS A 64 7.665 6.103 -13.106 1.00 0.00 C ATOM 971 C LYS A 64 8.742 5.120 -13.540 1.00 0.00 C ATOM 972 O LYS A 64 9.179 5.128 -14.690 1.00 0.00 O ATOM 973 CB LYS A 64 8.204 6.943 -11.944 1.00 0.00 C ATOM 974 CG LYS A 64 7.275 8.086 -11.542 1.00 0.00 C ATOM 975 CD LYS A 64 7.931 8.860 -10.399 1.00 0.00 C ATOM 976 CE LYS A 64 7.015 9.982 -9.913 1.00 0.00 C ATOM 977 NZ LYS A 64 7.668 10.780 -8.860 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.147 5.596 -11.757 1.00 0.00 H new ATOM 0 HA LYS A 64 7.401 6.760 -13.935 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.366 6.296 -11.082 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.175 7.354 -12.222 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.094 8.745 -12.391 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.306 7.696 -11.229 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.154 8.182 -9.575 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.881 9.278 -10.734 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.749 10.627 -10.750 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.087 9.558 -9.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.965 11.398 -8.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.080 10.144 -8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.420 11.362 -9.281 1.00 0.00 H new ATOM 991 N ALA A 65 9.156 4.272 -12.598 1.00 0.00 N ATOM 992 CA ALA A 65 10.238 3.334 -12.806 1.00 0.00 C ATOM 993 C ALA A 65 10.021 2.425 -14.001 1.00 0.00 C ATOM 994 O ALA A 65 10.941 2.255 -14.787 1.00 0.00 O ATOM 995 CB ALA A 65 10.449 2.531 -11.536 1.00 0.00 C ATOM 0 H ALA A 65 8.742 4.223 -11.667 1.00 0.00 H new ATOM 0 HA ALA A 65 11.136 3.907 -13.037 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.263 1.822 -11.685 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.700 3.205 -10.717 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.535 1.989 -11.292 1.00 0.00 H new ATOM 1001 N LEU A 66 8.832 1.834 -14.162 1.00 0.00 N ATOM 1002 CA LEU A 66 8.585 0.968 -15.305 1.00 0.00 C ATOM 1003 C LEU A 66 8.875 1.720 -16.599 1.00 0.00 C ATOM 1004 O LEU A 66 9.582 1.200 -17.462 1.00 0.00 O ATOM 1005 CB LEU A 66 7.191 0.321 -15.227 1.00 0.00 C ATOM 1006 CG LEU A 66 6.012 1.128 -15.776 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.861 0.943 -17.286 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.726 0.626 -15.125 1.00 0.00 C ATOM 0 H LEU A 66 8.043 1.940 -13.525 1.00 0.00 H new ATOM 0 HA LEU A 66 9.275 0.124 -15.289 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.229 -0.628 -15.762 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.984 0.090 -14.182 1.00 0.00 H new ATOM 0 HG LEU A 66 6.196 2.180 -15.558 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.014 1.530 -17.642 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.770 1.277 -17.786 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.691 -0.110 -17.508 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.878 1.194 -15.509 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.590 -0.430 -15.356 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.790 0.756 -14.045 1.00 0.00 H new ATOM 1020 N ARG A 67 8.341 2.944 -16.752 1.00 0.00 N ATOM 1021 CA ARG A 67 8.581 3.715 -17.966 1.00 0.00 C ATOM 1022 C ARG A 67 10.053 4.056 -18.151 1.00 0.00 C ATOM 1023 O ARG A 67 10.567 4.017 -19.267 1.00 0.00 O ATOM 1024 CB ARG A 67 7.726 4.971 -17.965 1.00 0.00 C ATOM 1025 CG ARG A 67 6.263 4.548 -18.086 1.00 0.00 C ATOM 1026 CD ARG A 67 5.381 5.788 -18.194 1.00 0.00 C ATOM 1027 NE ARG A 67 3.964 5.428 -18.349 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.223 4.824 -17.417 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.734 4.501 -16.233 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.948 4.536 -17.664 1.00 0.00 N ATOM 0 H ARG A 67 7.752 3.407 -16.060 1.00 0.00 H new ATOM 0 HA ARG A 67 8.295 3.093 -18.814 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.884 5.538 -17.048 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.004 5.622 -18.794 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.128 3.915 -18.963 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.972 3.956 -17.218 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.506 6.404 -17.303 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.700 6.390 -19.045 1.00 0.00 H new ATOM 0 HE ARG A 67 3.513 5.657 -19.235 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.709 4.714 -16.023 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.151 4.040 -15.535 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.536 4.777 -18.566 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.382 4.075 -16.952 1.00 0.00 H new ATOM 1044 N SER A 68 10.744 4.394 -17.063 1.00 0.00 N ATOM 1045 CA SER A 68 12.177 4.629 -17.109 1.00 0.00 C ATOM 1046 C SER A 68 12.939 3.378 -17.552 1.00 0.00 C ATOM 1047 O SER A 68 13.729 3.405 -18.492 1.00 0.00 O ATOM 1048 CB SER A 68 12.658 5.110 -15.744 1.00 0.00 C ATOM 1049 OG SER A 68 11.936 6.266 -15.377 1.00 0.00 O ATOM 0 H SER A 68 10.328 4.510 -16.139 1.00 0.00 H new ATOM 0 HA SER A 68 12.378 5.402 -17.851 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.517 4.327 -14.999 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.725 5.329 -15.778 1.00 0.00 H new ATOM 0 HG SER A 68 12.244 6.580 -14.501 1.00 0.00 H new ATOM 1055 N PHE A 69 12.674 2.276 -16.849 1.00 0.00 N ATOM 1056 CA PHE A 69 13.307 0.976 -17.009 1.00 0.00 C ATOM 1057 C PHE A 69 13.216 0.430 -18.431 1.00 0.00 C ATOM 1058 O PHE A 69 14.205 -0.096 -18.938 1.00 0.00 O ATOM 1059 CB PHE A 69 12.651 0.022 -16.010 1.00 0.00 C ATOM 1060 CG PHE A 69 13.203 -1.384 -15.957 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.547 -1.655 -16.251 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.341 -2.429 -15.596 1.00 0.00 C ATOM 1063 CE1 PHE A 69 15.030 -2.965 -16.125 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.820 -3.744 -15.518 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.166 -4.015 -15.786 1.00 0.00 C ATOM 0 H PHE A 69 11.970 2.272 -16.111 1.00 0.00 H new ATOM 0 HA PHE A 69 14.375 1.078 -16.814 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.735 0.459 -15.015 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.588 -0.038 -16.243 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.205 -0.861 -16.572 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.304 -2.220 -15.377 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.078 -3.167 -16.291 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.150 -4.548 -15.251 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.537 -5.028 -15.732 1.00 0.00 H new ATOM 1075 N VAL A 70 12.053 0.542 -19.083 1.00 0.00 N ATOM 1076 CA VAL A 70 11.915 0.111 -20.475 1.00 0.00 C ATOM 1077 C VAL A 70 12.931 0.784 -21.405 1.00 0.00 C ATOM 1078 O VAL A 70 13.116 0.329 -22.532 1.00 0.00 O ATOM 1079 CB VAL A 70 10.478 0.245 -20.999 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.571 -0.735 -20.256 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.925 1.654 -20.857 1.00 0.00 C ATOM 0 H VAL A 70 11.202 0.924 -18.672 1.00 0.00 H new ATOM 0 HA VAL A 70 12.147 -0.954 -20.479 1.00 0.00 H new ATOM 0 HB VAL A 70 10.503 0.016 -22.064 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.551 -0.640 -20.628 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.924 -1.753 -20.420 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.591 -0.512 -19.189 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.907 1.686 -21.244 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.922 1.939 -19.805 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.549 2.348 -21.420 1.00 0.00 H new ATOM 1091 N GLN A 71 13.586 1.858 -20.948 1.00 0.00 N ATOM 1092 CA GLN A 71 14.596 2.566 -21.727 1.00 0.00 C ATOM 1093 C GLN A 71 16.008 2.179 -21.274 1.00 0.00 C ATOM 1094 O GLN A 71 16.982 2.526 -21.941 1.00 0.00 O ATOM 1095 CB GLN A 71 14.386 4.078 -21.595 1.00 0.00 C ATOM 1096 CG GLN A 71 12.965 4.473 -21.998 1.00 0.00 C ATOM 1097 CD GLN A 71 12.716 5.958 -21.766 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.401 6.805 -22.329 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.730 6.284 -20.932 1.00 0.00 N ATOM 0 H GLN A 71 13.426 2.258 -20.023 1.00 0.00 H new ATOM 0 HA GLN A 71 14.491 2.281 -22.774 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.575 4.386 -20.567 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.105 4.604 -22.223 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.804 4.235 -23.049 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.246 3.888 -21.425 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.181 5.552 -20.481 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.524 7.265 -20.744 1.00 0.00 H new ATOM 1108 N PHE A 72 16.123 1.464 -20.149 1.00 0.00 N ATOM 1109 CA PHE A 72 17.396 0.962 -19.644 1.00 0.00 C ATOM 1110 C PHE A 72 17.188 -0.369 -18.914 1.00 0.00 C ATOM 1111 O PHE A 72 17.416 -0.458 -17.706 1.00 0.00 O ATOM 1112 CB PHE A 72 18.032 1.969 -18.686 1.00 0.00 C ATOM 1113 CG PHE A 72 18.125 3.382 -19.217 1.00 0.00 C ATOM 1114 CD1 PHE A 72 19.244 3.786 -19.962 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.089 4.291 -18.957 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.322 5.098 -20.447 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.170 5.604 -19.441 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.288 6.006 -20.185 1.00 0.00 C ATOM 0 H PHE A 72 15.326 1.218 -19.562 1.00 0.00 H new ATOM 0 HA PHE A 72 18.061 0.811 -20.494 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.456 1.981 -17.760 1.00 0.00 H new ATOM 0 HB3 PHE A 72 19.035 1.625 -18.433 1.00 0.00 H new ATOM 0 HD1 PHE A 72 20.043 3.087 -20.161 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.229 3.979 -18.384 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.180 5.410 -21.024 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.373 6.305 -19.241 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.352 7.018 -20.557 1.00 0.00 H new ATOM 1128 N PRO A 73 16.754 -1.408 -19.632 1.00 0.00 N ATOM 1129 CA PRO A 73 16.545 -2.733 -19.097 1.00 0.00 C ATOM 1130 C PRO A 73 17.871 -3.437 -18.838 1.00 0.00 C ATOM 1131 O PRO A 73 18.942 -2.899 -19.122 1.00 0.00 O ATOM 1132 CB PRO A 73 15.720 -3.459 -20.151 1.00 0.00 C ATOM 1133 CG PRO A 73 16.204 -2.821 -21.450 1.00 0.00 C ATOM 1134 CD PRO A 73 16.429 -1.366 -21.035 1.00 0.00 C ATOM 0 HA PRO A 73 16.035 -2.710 -18.134 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.899 -4.534 -20.136 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.650 -3.312 -20.001 1.00 0.00 H new ATOM 0 HG2 PRO A 73 17.120 -3.286 -21.815 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.464 -2.907 -22.246 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.237 -0.915 -21.611 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.537 -0.765 -21.213 1.00 0.00 H new