USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.925 K(o=-0.93,f=-0.08) USER MOD Single : A 26 ASN : amide:sc= -0.168 K(o=-0.17,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot -63:sc= 1.45 USER MOD Single : A 35 GLN : amide:sc= -0.209 K(o=-0.21,f=-3.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -1.23 X(o=-1.2,f=-1.2) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= -0.0234 (180deg=-0.189) USER MOD Single : A 47 SER OG : rot -85:sc= 0.773 USER MOD Single : A 48 ASN : amide:sc= -0.0926 K(o=-0.093,f=-2.3!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.15) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -74:sc= 0.854 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 109 SER OG : rot 74:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 1.001 -2.400 -1.681 1.00 0.00 N ATOM 19 CA MET A 23 0.379 -3.504 -2.458 1.00 0.00 C ATOM 20 C MET A 23 -0.454 -2.976 -3.645 1.00 0.00 C ATOM 21 O MET A 23 -0.238 -3.391 -4.775 1.00 0.00 O ATOM 22 CB MET A 23 -0.510 -4.370 -1.520 1.00 0.00 C ATOM 23 CG MET A 23 -1.199 -5.573 -2.195 1.00 0.00 C ATOM 24 SD MET A 23 -0.009 -6.768 -2.834 1.00 0.00 S ATOM 25 CE MET A 23 -1.069 -8.019 -3.557 1.00 0.00 C ATOM 0 HA MET A 23 1.181 -4.116 -2.871 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.106 -4.738 -0.700 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.277 -3.732 -1.081 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.855 -6.064 -1.476 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.829 -5.218 -3.011 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.456 -8.812 -3.985 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.717 -8.437 -2.786 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.680 -7.570 -4.340 1.00 0.00 H new ATOM 35 N LEU A 24 -1.376 -2.040 -3.353 1.00 0.00 N ATOM 36 CA LEU A 24 -2.269 -1.403 -4.364 1.00 0.00 C ATOM 37 C LEU A 24 -1.492 -0.599 -5.437 1.00 0.00 C ATOM 38 O LEU A 24 -1.924 -0.541 -6.594 1.00 0.00 O ATOM 39 CB LEU A 24 -3.335 -0.492 -3.677 1.00 0.00 C ATOM 40 CG LEU A 24 -2.834 0.829 -2.981 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.016 1.742 -2.605 1.00 0.00 C ATOM 42 CD2 LEU A 24 -1.957 0.558 -1.736 1.00 0.00 C ATOM 0 H LEU A 24 -1.531 -1.696 -2.405 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.774 -2.220 -4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.073 -0.215 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.853 -1.090 -2.927 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.208 1.338 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.640 2.646 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.569 2.011 -3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.678 1.216 -1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.642 1.506 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.532 -0.006 -1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.078 -0.017 -2.028 1.00 0.00 H new ATOM 54 N LEU A 25 -0.354 0.023 -5.039 1.00 0.00 N ATOM 55 CA LEU A 25 0.531 0.776 -5.970 1.00 0.00 C ATOM 56 C LEU A 25 1.131 -0.179 -7.008 1.00 0.00 C ATOM 57 O LEU A 25 1.070 0.070 -8.205 1.00 0.00 O ATOM 58 CB LEU A 25 1.684 1.508 -5.202 1.00 0.00 C ATOM 59 CG LEU A 25 1.380 2.921 -4.598 1.00 0.00 C ATOM 60 CD1 LEU A 25 1.106 3.957 -5.709 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.233 2.880 -3.567 1.00 0.00 C ATOM 0 H LEU A 25 -0.024 0.019 -4.074 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.077 1.530 -6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.009 0.859 -4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.528 1.610 -5.884 1.00 0.00 H new ATOM 0 HG LEU A 25 2.274 3.238 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.898 4.927 -5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.980 4.037 -6.356 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.246 3.639 -6.299 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.059 3.883 -3.176 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.675 2.515 -4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.503 2.213 -2.748 1.00 0.00 H new ATOM 73 N ASN A 26 1.680 -1.284 -6.489 1.00 0.00 N ATOM 74 CA ASN A 26 2.417 -2.296 -7.284 1.00 0.00 C ATOM 75 C ASN A 26 1.461 -3.063 -8.207 1.00 0.00 C ATOM 76 O ASN A 26 1.774 -3.315 -9.381 1.00 0.00 O ATOM 77 CB ASN A 26 3.159 -3.269 -6.325 1.00 0.00 C ATOM 78 CG ASN A 26 4.239 -2.586 -5.474 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.186 -1.385 -5.213 1.00 0.00 O ATOM 80 ND2 ASN A 26 5.208 -3.344 -4.998 1.00 0.00 N ATOM 0 H ASN A 26 1.629 -1.511 -5.496 1.00 0.00 H new ATOM 0 HA ASN A 26 3.150 -1.790 -7.913 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.431 -3.740 -5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.619 -4.064 -6.912 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.929 -2.936 -4.403 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.236 -4.338 -5.225 1.00 0.00 H new ATOM 87 N GLN A 27 0.291 -3.416 -7.648 1.00 0.00 N ATOM 88 CA GLN A 27 -0.813 -4.057 -8.372 1.00 0.00 C ATOM 89 C GLN A 27 -1.240 -3.207 -9.572 1.00 0.00 C ATOM 90 O GLN A 27 -1.258 -3.708 -10.709 1.00 0.00 O ATOM 91 CB GLN A 27 -2.015 -4.282 -7.408 1.00 0.00 C ATOM 92 CG GLN A 27 -1.964 -5.573 -6.562 1.00 0.00 C ATOM 93 CD GLN A 27 -2.227 -6.855 -7.368 1.00 0.00 C ATOM 94 OE1 GLN A 27 -1.679 -7.911 -7.059 1.00 0.00 O ATOM 95 NE2 GLN A 27 -3.112 -6.784 -8.365 1.00 0.00 N ATOM 0 H GLN A 27 0.085 -3.260 -6.661 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.473 -5.022 -8.747 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.079 -3.429 -6.732 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.932 -4.292 -7.997 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.985 -5.647 -6.089 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.700 -5.501 -5.762 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.549 -5.892 -8.596 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.351 -7.622 -8.895 1.00 0.00 H new ATOM 104 N LEU A 28 -1.565 -1.914 -9.318 1.00 0.00 N ATOM 105 CA LEU A 28 -2.047 -1.018 -10.374 1.00 0.00 C ATOM 106 C LEU A 28 -0.962 -0.768 -11.431 1.00 0.00 C ATOM 107 O LEU A 28 -1.254 -0.781 -12.619 1.00 0.00 O ATOM 108 CB LEU A 28 -2.566 0.329 -9.820 1.00 0.00 C ATOM 109 CG LEU A 28 -3.463 1.109 -10.831 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.803 0.389 -11.059 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.685 2.562 -10.408 1.00 0.00 C ATOM 0 H LEU A 28 -1.499 -1.481 -8.397 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.889 -1.527 -10.843 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.134 0.144 -8.909 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.715 0.952 -9.544 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.924 1.131 -11.778 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.405 0.957 -11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.617 -0.608 -11.458 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.338 0.307 -10.113 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.315 3.063 -11.143 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.174 2.587 -9.434 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.724 3.073 -10.345 1.00 0.00 H new ATOM 123 N ARG A 29 0.284 -0.561 -10.967 1.00 0.00 N ATOM 124 CA ARG A 29 1.467 -0.329 -11.830 1.00 0.00 C ATOM 125 C ARG A 29 1.677 -1.488 -12.817 1.00 0.00 C ATOM 126 O ARG A 29 2.066 -1.272 -13.975 1.00 0.00 O ATOM 127 CB ARG A 29 2.727 -0.152 -10.938 1.00 0.00 C ATOM 128 CG ARG A 29 4.059 0.070 -11.696 1.00 0.00 C ATOM 129 CD ARG A 29 5.259 0.187 -10.748 1.00 0.00 C ATOM 130 NE ARG A 29 6.529 0.307 -11.486 1.00 0.00 N ATOM 131 CZ ARG A 29 7.758 0.183 -10.951 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.924 -0.025 -9.650 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.827 0.296 -11.729 1.00 0.00 N ATOM 0 H ARG A 29 0.505 -0.549 -9.971 1.00 0.00 H new ATOM 0 HA ARG A 29 1.297 0.576 -12.414 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.563 0.696 -10.273 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.831 -1.036 -10.308 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.224 -0.758 -12.386 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.985 0.976 -12.297 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.130 1.056 -10.103 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.297 -0.688 -10.099 1.00 0.00 H new ATOM 0 HE ARG A 29 6.472 0.500 -12.486 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.112 -0.094 -9.037 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.864 -0.116 -9.264 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.715 0.476 -12.727 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.761 0.203 -11.329 1.00 0.00 H new ATOM 147 N GLU A 30 1.415 -2.716 -12.340 1.00 0.00 N ATOM 148 CA GLU A 30 1.544 -3.939 -13.144 1.00 0.00 C ATOM 149 C GLU A 30 0.437 -4.017 -14.225 1.00 0.00 C ATOM 150 O GLU A 30 0.726 -4.255 -15.403 1.00 0.00 O ATOM 151 CB GLU A 30 1.497 -5.179 -12.208 1.00 0.00 C ATOM 152 CG GLU A 30 1.671 -6.533 -12.929 1.00 0.00 C ATOM 153 CD GLU A 30 1.662 -7.730 -11.967 1.00 0.00 C ATOM 154 OE1 GLU A 30 2.725 -8.046 -11.396 1.00 0.00 O ATOM 155 OE2 GLU A 30 0.597 -8.358 -11.776 1.00 0.00 O ATOM 0 H GLU A 30 1.107 -2.887 -11.383 1.00 0.00 H new ATOM 0 HA GLU A 30 2.502 -3.921 -13.664 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.279 -5.080 -11.455 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.544 -5.183 -11.679 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.871 -6.655 -13.660 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.610 -6.526 -13.483 1.00 0.00 H new ATOM 162 N ILE A 31 -0.824 -3.784 -13.807 1.00 0.00 N ATOM 163 CA ILE A 31 -2.013 -3.987 -14.679 1.00 0.00 C ATOM 164 C ILE A 31 -2.289 -2.785 -15.622 1.00 0.00 C ATOM 165 O ILE A 31 -3.045 -2.925 -16.590 1.00 0.00 O ATOM 166 CB ILE A 31 -3.294 -4.327 -13.819 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.679 -3.147 -12.864 1.00 0.00 C ATOM 168 CG2 ILE A 31 -3.078 -5.640 -13.017 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.832 -3.426 -11.912 1.00 0.00 C ATOM 0 H ILE A 31 -1.052 -3.454 -12.869 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.781 -4.838 -15.319 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.127 -4.473 -14.507 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.802 -2.877 -12.276 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.934 -2.279 -13.472 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.970 -5.859 -12.430 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.887 -6.461 -13.708 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.225 -5.522 -12.349 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.017 -2.546 -11.296 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.728 -3.662 -12.485 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.578 -4.270 -11.271 1.00 0.00 H new ATOM 181 N THR A 32 -1.684 -1.611 -15.336 1.00 0.00 N ATOM 182 CA THR A 32 -1.764 -0.430 -16.230 1.00 0.00 C ATOM 183 C THR A 32 -0.526 -0.376 -17.135 1.00 0.00 C ATOM 184 O THR A 32 -0.632 -0.192 -18.347 1.00 0.00 O ATOM 185 CB THR A 32 -1.876 0.927 -15.437 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.748 1.094 -14.553 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.180 1.025 -14.634 1.00 0.00 C ATOM 0 H THR A 32 -1.133 -1.454 -14.492 1.00 0.00 H new ATOM 0 HA THR A 32 -2.671 -0.545 -16.823 1.00 0.00 H new ATOM 0 HB THR A 32 -1.880 1.726 -16.179 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.753 0.383 -13.879 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.211 1.977 -14.105 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.031 0.959 -15.312 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.226 0.208 -13.914 1.00 0.00 H new ATOM 195 N GLY A 33 0.642 -0.536 -16.505 1.00 0.00 N ATOM 196 CA GLY A 33 1.944 -0.374 -17.164 1.00 0.00 C ATOM 197 C GLY A 33 2.601 0.938 -16.760 1.00 0.00 C ATOM 198 O GLY A 33 3.773 1.171 -17.056 1.00 0.00 O ATOM 0 H GLY A 33 0.712 -0.783 -15.518 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.595 -1.207 -16.900 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.814 -0.402 -18.246 1.00 0.00 H new ATOM 202 N ILE A 34 1.822 1.793 -16.067 1.00 0.00 N ATOM 203 CA ILE A 34 2.259 3.110 -15.599 1.00 0.00 C ATOM 204 C ILE A 34 3.174 2.965 -14.374 1.00 0.00 C ATOM 205 O ILE A 34 2.730 2.551 -13.297 1.00 0.00 O ATOM 206 CB ILE A 34 1.010 4.011 -15.266 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.172 4.255 -16.571 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.413 5.358 -14.593 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.120 5.011 -16.362 1.00 0.00 C ATOM 0 H ILE A 34 0.857 1.578 -15.816 1.00 0.00 H new ATOM 0 HA ILE A 34 2.829 3.595 -16.392 1.00 0.00 H new ATOM 0 HB ILE A 34 0.395 3.479 -14.540 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.787 4.805 -17.284 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.057 3.291 -17.025 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.517 5.942 -14.384 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.940 5.156 -13.661 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.064 5.919 -15.263 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.630 5.132 -17.318 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.760 4.455 -15.677 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.903 5.992 -15.940 1.00 0.00 H new ATOM 221 N GLN A 35 4.457 3.309 -14.576 1.00 0.00 N ATOM 222 CA GLN A 35 5.501 3.227 -13.537 1.00 0.00 C ATOM 223 C GLN A 35 5.419 4.435 -12.578 1.00 0.00 C ATOM 224 O GLN A 35 6.016 4.419 -11.493 1.00 0.00 O ATOM 225 CB GLN A 35 6.901 3.161 -14.215 1.00 0.00 C ATOM 226 CG GLN A 35 7.043 2.091 -15.333 1.00 0.00 C ATOM 227 CD GLN A 35 6.859 0.652 -14.845 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.818 -0.009 -14.452 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.630 0.167 -14.854 1.00 0.00 N ATOM 0 H GLN A 35 4.803 3.655 -15.471 1.00 0.00 H new ATOM 0 HA GLN A 35 5.344 2.324 -12.948 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.129 4.139 -14.639 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.650 2.964 -13.448 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.310 2.296 -16.113 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.028 2.186 -15.789 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.857 0.743 -15.187 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.454 -0.783 -14.528 1.00 0.00 H new ATOM 238 N ASP A 36 4.672 5.469 -13.007 1.00 0.00 N ATOM 239 CA ASP A 36 4.539 6.741 -12.288 1.00 0.00 C ATOM 240 C ASP A 36 3.553 6.590 -11.107 1.00 0.00 C ATOM 241 O ASP A 36 2.362 6.346 -11.345 1.00 0.00 O ATOM 242 CB ASP A 36 4.035 7.833 -13.272 1.00 0.00 C ATOM 243 CG ASP A 36 4.241 9.261 -12.747 1.00 0.00 C ATOM 244 OD1 ASP A 36 3.513 9.685 -11.838 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.163 9.955 -13.230 1.00 0.00 O ATOM 0 H ASP A 36 4.138 5.440 -13.876 1.00 0.00 H new ATOM 0 HA ASP A 36 5.510 7.033 -11.888 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.556 7.724 -14.223 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.975 7.674 -13.469 1.00 0.00 H new ATOM 250 N PRO A 37 4.023 6.759 -9.818 1.00 0.00 N ATOM 251 CA PRO A 37 3.181 6.529 -8.614 1.00 0.00 C ATOM 252 C PRO A 37 2.057 7.576 -8.440 1.00 0.00 C ATOM 253 O PRO A 37 1.044 7.283 -7.792 1.00 0.00 O ATOM 254 CB PRO A 37 4.206 6.590 -7.450 1.00 0.00 C ATOM 255 CG PRO A 37 5.281 7.506 -7.955 1.00 0.00 C ATOM 256 CD PRO A 37 5.399 7.198 -9.434 1.00 0.00 C ATOM 0 HA PRO A 37 2.640 5.585 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.750 6.975 -6.538 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.602 5.602 -7.216 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.018 8.551 -7.790 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.225 7.329 -7.439 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.712 8.074 -10.001 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.135 6.417 -9.622 1.00 0.00 H new ATOM 264 N SER A 38 2.235 8.782 -9.033 1.00 0.00 N ATOM 265 CA SER A 38 1.269 9.902 -8.898 1.00 0.00 C ATOM 266 C SER A 38 -0.083 9.503 -9.491 1.00 0.00 C ATOM 267 O SER A 38 -1.119 9.608 -8.823 1.00 0.00 O ATOM 268 CB SER A 38 1.801 11.174 -9.604 1.00 0.00 C ATOM 269 OG SER A 38 3.136 11.425 -9.224 1.00 0.00 O ATOM 0 H SER A 38 3.044 9.005 -9.613 1.00 0.00 H new ATOM 0 HA SER A 38 1.144 10.122 -7.838 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.741 11.050 -10.685 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.176 12.029 -9.346 1.00 0.00 H new ATOM 0 HG SER A 38 3.460 12.230 -9.679 1.00 0.00 H new ATOM 275 N PHE A 39 -0.011 8.987 -10.730 1.00 0.00 N ATOM 276 CA PHE A 39 -1.170 8.512 -11.512 1.00 0.00 C ATOM 277 C PHE A 39 -1.918 7.398 -10.777 1.00 0.00 C ATOM 278 O PHE A 39 -3.149 7.345 -10.810 1.00 0.00 O ATOM 279 CB PHE A 39 -0.693 7.985 -12.903 1.00 0.00 C ATOM 280 CG PHE A 39 -0.192 9.059 -13.894 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.524 10.184 -13.468 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.451 8.933 -15.256 1.00 0.00 C ATOM 283 CE1 PHE A 39 0.960 11.134 -14.364 1.00 0.00 C ATOM 284 CE2 PHE A 39 -0.016 9.887 -16.151 1.00 0.00 C ATOM 285 CZ PHE A 39 0.691 10.990 -15.706 1.00 0.00 C ATOM 0 H PHE A 39 0.873 8.885 -11.228 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.850 9.353 -11.647 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.109 7.264 -12.742 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.518 7.445 -13.368 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.738 10.309 -12.417 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.000 8.076 -15.616 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.513 11.993 -14.014 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.228 9.773 -17.204 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.031 11.736 -16.410 1.00 0.00 H new ATOM 295 N LEU A 40 -1.142 6.523 -10.116 1.00 0.00 N ATOM 296 CA LEU A 40 -1.669 5.349 -9.408 1.00 0.00 C ATOM 297 C LEU A 40 -2.501 5.768 -8.182 1.00 0.00 C ATOM 298 O LEU A 40 -3.616 5.278 -7.988 1.00 0.00 O ATOM 299 CB LEU A 40 -0.505 4.404 -8.996 1.00 0.00 C ATOM 300 CG LEU A 40 0.520 4.020 -10.125 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.641 3.110 -9.573 1.00 0.00 C ATOM 302 CD2 LEU A 40 -0.170 3.385 -11.367 1.00 0.00 C ATOM 0 H LEU A 40 -0.128 6.612 -10.059 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.331 4.808 -10.084 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.045 4.875 -8.182 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.936 3.485 -8.599 1.00 0.00 H new ATOM 0 HG LEU A 40 0.977 4.949 -10.467 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.335 2.860 -10.375 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.176 3.632 -8.780 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.203 2.195 -9.174 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.583 3.139 -12.116 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.694 2.477 -11.068 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.883 4.093 -11.789 1.00 0.00 H new ATOM 314 N HIS A 41 -1.949 6.706 -7.388 1.00 0.00 N ATOM 315 CA HIS A 41 -2.647 7.283 -6.219 1.00 0.00 C ATOM 316 C HIS A 41 -3.922 8.024 -6.649 1.00 0.00 C ATOM 317 O HIS A 41 -4.961 7.844 -6.040 1.00 0.00 O ATOM 318 CB HIS A 41 -1.737 8.263 -5.419 1.00 0.00 C ATOM 319 CG HIS A 41 -0.647 7.617 -4.587 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.895 7.043 -3.358 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.695 7.498 -4.774 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.229 6.595 -2.845 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.204 6.858 -3.675 1.00 0.00 N ATOM 0 H HIS A 41 -1.013 7.084 -7.536 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.909 6.446 -5.572 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.271 8.953 -6.122 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.368 8.858 -4.759 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.255 7.844 -5.630 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.330 6.092 -1.894 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.186 6.624 -3.528 1.00 0.00 H new ATOM 332 N GLU A 42 -3.815 8.856 -7.707 1.00 0.00 N ATOM 333 CA GLU A 42 -4.940 9.665 -8.227 1.00 0.00 C ATOM 334 C GLU A 42 -6.066 8.791 -8.800 1.00 0.00 C ATOM 335 O GLU A 42 -7.238 9.180 -8.748 1.00 0.00 O ATOM 336 CB GLU A 42 -4.434 10.659 -9.295 1.00 0.00 C ATOM 337 CG GLU A 42 -3.463 11.722 -8.739 1.00 0.00 C ATOM 338 CD GLU A 42 -2.872 12.646 -9.817 1.00 0.00 C ATOM 339 OE1 GLU A 42 -1.896 12.242 -10.493 1.00 0.00 O ATOM 340 OE2 GLU A 42 -3.381 13.777 -10.001 1.00 0.00 O ATOM 0 H GLU A 42 -2.946 8.986 -8.225 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.358 10.220 -7.387 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.935 10.103 -10.089 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.290 11.161 -9.746 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.987 12.329 -8.001 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.648 11.219 -8.218 1.00 0.00 H new ATOM 347 N ALA A 43 -5.693 7.625 -9.348 1.00 0.00 N ATOM 348 CA ALA A 43 -6.651 6.646 -9.883 1.00 0.00 C ATOM 349 C ALA A 43 -7.411 5.957 -8.737 1.00 0.00 C ATOM 350 O ALA A 43 -8.634 5.808 -8.799 1.00 0.00 O ATOM 351 CB ALA A 43 -5.913 5.628 -10.754 1.00 0.00 C ATOM 0 H ALA A 43 -4.719 7.334 -9.433 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.386 7.160 -10.503 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.625 4.903 -11.149 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.423 6.143 -11.580 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.164 5.111 -10.154 1.00 0.00 H new ATOM 357 N LEU A 44 -6.654 5.577 -7.687 1.00 0.00 N ATOM 358 CA LEU A 44 -7.197 4.957 -6.450 1.00 0.00 C ATOM 359 C LEU A 44 -8.028 5.985 -5.655 1.00 0.00 C ATOM 360 O LEU A 44 -8.939 5.623 -4.915 1.00 0.00 O ATOM 361 CB LEU A 44 -6.033 4.352 -5.571 1.00 0.00 C ATOM 362 CG LEU A 44 -5.650 2.845 -5.828 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.801 1.904 -5.424 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.225 2.594 -7.274 1.00 0.00 C ATOM 0 H LEU A 44 -5.641 5.691 -7.669 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.857 4.137 -6.731 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.141 4.959 -5.726 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.311 4.456 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.788 2.626 -5.197 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.509 0.871 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.021 2.032 -4.364 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.689 2.143 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.971 1.542 -7.401 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.045 2.853 -7.944 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.356 3.208 -7.510 1.00 0.00 H new ATOM 376 N LYS A 45 -7.690 7.269 -5.827 1.00 0.00 N ATOM 377 CA LYS A 45 -8.379 8.401 -5.184 1.00 0.00 C ATOM 378 C LYS A 45 -9.735 8.665 -5.874 1.00 0.00 C ATOM 379 O LYS A 45 -10.759 8.830 -5.204 1.00 0.00 O ATOM 380 CB LYS A 45 -7.425 9.651 -5.202 1.00 0.00 C ATOM 381 CG LYS A 45 -8.076 11.038 -4.919 1.00 0.00 C ATOM 382 CD LYS A 45 -8.491 11.798 -6.215 1.00 0.00 C ATOM 383 CE LYS A 45 -7.293 12.322 -7.023 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.444 13.258 -6.250 1.00 0.00 N ATOM 0 H LYS A 45 -6.917 7.558 -6.427 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.607 8.171 -4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.639 9.488 -4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.942 9.696 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.955 10.898 -4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.375 11.652 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.082 11.133 -6.845 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.134 12.636 -5.946 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.687 11.479 -7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.657 12.825 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.778 13.734 -6.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.045 13.969 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.912 12.730 -5.529 1.00 0.00 H new ATOM 398 N ALA A 46 -9.730 8.665 -7.219 1.00 0.00 N ATOM 399 CA ALA A 46 -10.932 8.948 -8.041 1.00 0.00 C ATOM 400 C ALA A 46 -11.965 7.814 -7.928 1.00 0.00 C ATOM 401 O ALA A 46 -13.177 8.044 -8.016 1.00 0.00 O ATOM 402 CB ALA A 46 -10.527 9.174 -9.512 1.00 0.00 C ATOM 0 H ALA A 46 -8.895 8.469 -7.772 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.399 9.857 -7.662 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.417 9.381 -10.107 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.843 10.021 -9.575 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.034 8.280 -9.895 1.00 0.00 H new ATOM 408 N SER A 47 -11.466 6.592 -7.710 1.00 0.00 N ATOM 409 CA SER A 47 -12.291 5.372 -7.636 1.00 0.00 C ATOM 410 C SER A 47 -12.746 5.066 -6.197 1.00 0.00 C ATOM 411 O SER A 47 -13.363 4.024 -5.960 1.00 0.00 O ATOM 412 CB SER A 47 -11.449 4.211 -8.171 1.00 0.00 C ATOM 413 OG SER A 47 -10.282 4.030 -7.387 1.00 0.00 O ATOM 0 H SER A 47 -10.470 6.416 -7.578 1.00 0.00 H new ATOM 0 HA SER A 47 -13.194 5.516 -8.229 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.040 3.295 -8.167 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.170 4.406 -9.207 1.00 0.00 H new ATOM 0 HG SER A 47 -9.575 4.627 -7.710 1.00 0.00 H new ATOM 419 N ASN A 48 -12.388 5.963 -5.239 1.00 0.00 N ATOM 420 CA ASN A 48 -12.697 5.828 -3.791 1.00 0.00 C ATOM 421 C ASN A 48 -11.927 4.649 -3.144 1.00 0.00 C ATOM 422 O ASN A 48 -12.213 4.277 -2.004 1.00 0.00 O ATOM 423 CB ASN A 48 -14.232 5.690 -3.506 1.00 0.00 C ATOM 424 CG ASN A 48 -15.078 6.881 -3.989 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.761 7.525 -4.987 1.00 0.00 O ATOM 426 ND2 ASN A 48 -16.158 7.180 -3.279 1.00 0.00 N ATOM 0 H ASN A 48 -11.868 6.813 -5.456 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.360 6.757 -3.332 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.598 4.782 -3.985 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.380 5.566 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -16.750 7.962 -3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -16.396 6.627 -2.455 1.00 0.00 H new ATOM 433 N GLY A 49 -10.940 4.089 -3.871 1.00 0.00 N ATOM 434 CA GLY A 49 -10.131 2.948 -3.404 1.00 0.00 C ATOM 435 C GLY A 49 -10.326 1.683 -4.233 1.00 0.00 C ATOM 436 O GLY A 49 -9.742 0.642 -3.910 1.00 0.00 O ATOM 0 H GLY A 49 -10.681 4.417 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.078 3.227 -3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.384 2.735 -2.365 1.00 0.00 H new ATOM 440 N ASP A 50 -11.153 1.760 -5.295 1.00 0.00 N ATOM 441 CA ASP A 50 -11.455 0.607 -6.169 1.00 0.00 C ATOM 442 C ASP A 50 -10.419 0.503 -7.313 1.00 0.00 C ATOM 443 O ASP A 50 -10.398 1.325 -8.241 1.00 0.00 O ATOM 444 CB ASP A 50 -12.899 0.699 -6.735 1.00 0.00 C ATOM 445 CG ASP A 50 -13.245 -0.467 -7.684 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.079 -1.639 -7.288 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.637 -0.219 -8.837 1.00 0.00 O ATOM 0 H ASP A 50 -11.629 2.619 -5.571 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.390 -0.300 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.608 0.711 -5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -13.016 1.642 -7.268 1.00 0.00 H new ATOM 452 N ILE A 51 -9.572 -0.538 -7.245 1.00 0.00 N ATOM 453 CA ILE A 51 -8.469 -0.744 -8.201 1.00 0.00 C ATOM 454 C ILE A 51 -8.995 -1.088 -9.625 1.00 0.00 C ATOM 455 O ILE A 51 -8.281 -0.905 -10.620 1.00 0.00 O ATOM 456 CB ILE A 51 -7.486 -1.845 -7.653 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.164 -1.891 -8.483 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.170 -3.239 -7.611 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.054 -2.686 -7.842 1.00 0.00 C ATOM 0 H ILE A 51 -9.632 -1.260 -6.527 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.916 0.190 -8.299 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.224 -1.572 -6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.379 -2.316 -9.463 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.816 -0.871 -8.647 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.466 -3.978 -7.228 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.042 -3.197 -6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.482 -3.522 -8.616 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.174 -2.666 -8.485 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.807 -2.250 -6.874 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.378 -3.717 -7.703 1.00 0.00 H new ATOM 471 N THR A 52 -10.268 -1.533 -9.715 1.00 0.00 N ATOM 472 CA THR A 52 -10.919 -1.885 -10.993 1.00 0.00 C ATOM 473 C THR A 52 -11.213 -0.614 -11.837 1.00 0.00 C ATOM 474 O THR A 52 -10.849 -0.536 -13.024 1.00 0.00 O ATOM 475 CB THR A 52 -12.238 -2.665 -10.721 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.984 -3.752 -9.803 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.863 -3.211 -12.019 1.00 0.00 C ATOM 0 H THR A 52 -10.872 -1.658 -8.902 1.00 0.00 H new ATOM 0 HA THR A 52 -10.238 -2.519 -11.561 1.00 0.00 H new ATOM 0 HB THR A 52 -12.950 -1.967 -10.280 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.818 -4.239 -9.634 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.781 -3.748 -11.783 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.090 -2.383 -12.690 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.161 -3.889 -12.504 1.00 0.00 H new ATOM 485 N GLN A 53 -11.858 0.389 -11.201 1.00 0.00 N ATOM 486 CA GLN A 53 -12.099 1.702 -11.832 1.00 0.00 C ATOM 487 C GLN A 53 -10.771 2.402 -12.097 1.00 0.00 C ATOM 488 O GLN A 53 -10.607 3.008 -13.142 1.00 0.00 O ATOM 489 CB GLN A 53 -13.026 2.611 -10.963 1.00 0.00 C ATOM 490 CG GLN A 53 -14.516 2.218 -10.963 1.00 0.00 C ATOM 491 CD GLN A 53 -15.158 2.288 -12.354 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.666 3.332 -12.767 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.133 1.191 -13.084 1.00 0.00 N ATOM 0 H GLN A 53 -12.220 0.312 -10.251 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.613 1.525 -12.777 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.663 2.596 -9.935 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.937 3.638 -11.318 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.618 1.205 -10.573 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.059 2.877 -10.285 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.705 0.342 -12.714 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.541 1.191 -14.019 1.00 0.00 H new ATOM 502 N ALA A 54 -9.826 2.261 -11.150 1.00 0.00 N ATOM 503 CA ALA A 54 -8.484 2.868 -11.235 1.00 0.00 C ATOM 504 C ALA A 54 -7.739 2.478 -12.531 1.00 0.00 C ATOM 505 O ALA A 54 -7.279 3.359 -13.278 1.00 0.00 O ATOM 506 CB ALA A 54 -7.672 2.485 -9.991 1.00 0.00 C ATOM 0 H ALA A 54 -9.972 1.719 -10.298 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.605 3.951 -11.270 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.680 2.933 -10.052 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.180 2.849 -9.098 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.578 1.400 -9.938 1.00 0.00 H new ATOM 512 N VAL A 55 -7.653 1.155 -12.794 1.00 0.00 N ATOM 513 CA VAL A 55 -7.002 0.628 -14.013 1.00 0.00 C ATOM 514 C VAL A 55 -7.769 1.046 -15.263 1.00 0.00 C ATOM 515 O VAL A 55 -7.150 1.454 -16.240 1.00 0.00 O ATOM 516 CB VAL A 55 -6.791 -0.943 -13.990 1.00 0.00 C ATOM 517 CG1 VAL A 55 -8.111 -1.726 -13.829 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.010 -1.432 -15.244 1.00 0.00 C ATOM 0 H VAL A 55 -8.027 0.433 -12.178 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.006 1.071 -14.036 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.190 -1.152 -13.105 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.901 -2.796 -13.820 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.590 -1.443 -12.892 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.776 -1.494 -14.661 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.884 -2.514 -15.195 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.567 -1.172 -16.144 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.031 -0.953 -15.273 1.00 0.00 H new ATOM 528 N SER A 56 -9.119 0.997 -15.199 1.00 0.00 N ATOM 529 CA SER A 56 -9.982 1.373 -16.336 1.00 0.00 C ATOM 530 C SER A 56 -9.738 2.837 -16.763 1.00 0.00 C ATOM 531 O SER A 56 -9.615 3.121 -17.941 1.00 0.00 O ATOM 532 CB SER A 56 -11.475 1.144 -15.981 1.00 0.00 C ATOM 533 OG SER A 56 -12.335 1.409 -17.084 1.00 0.00 O ATOM 0 H SER A 56 -9.633 0.700 -14.369 1.00 0.00 H new ATOM 0 HA SER A 56 -9.725 0.735 -17.181 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.615 0.114 -15.652 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.751 1.786 -15.145 1.00 0.00 H new ATOM 0 HG SER A 56 -13.265 1.251 -16.819 1.00 0.00 H new ATOM 539 N LEU A 57 -9.612 3.737 -15.773 1.00 0.00 N ATOM 540 CA LEU A 57 -9.429 5.184 -16.017 1.00 0.00 C ATOM 541 C LEU A 57 -8.030 5.490 -16.580 1.00 0.00 C ATOM 542 O LEU A 57 -7.885 6.344 -17.467 1.00 0.00 O ATOM 543 CB LEU A 57 -9.697 5.972 -14.701 1.00 0.00 C ATOM 544 CG LEU A 57 -11.166 5.866 -14.147 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.300 6.473 -12.727 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.184 6.498 -15.130 1.00 0.00 C ATOM 0 H LEU A 57 -9.634 3.487 -14.784 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.147 5.504 -16.772 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.010 5.614 -13.935 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.464 7.023 -14.871 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.399 4.805 -14.061 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.331 6.377 -12.386 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.640 5.942 -12.041 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.023 7.527 -12.754 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.190 6.409 -14.719 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.943 7.551 -15.276 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.136 5.979 -16.087 1.00 0.00 H new ATOM 558 N LEU A 58 -7.014 4.766 -16.071 1.00 0.00 N ATOM 559 CA LEU A 58 -5.615 4.944 -16.516 1.00 0.00 C ATOM 560 C LEU A 58 -5.333 4.292 -17.883 1.00 0.00 C ATOM 561 O LEU A 58 -4.407 4.720 -18.568 1.00 0.00 O ATOM 562 CB LEU A 58 -4.623 4.401 -15.462 1.00 0.00 C ATOM 563 CG LEU A 58 -4.488 5.222 -14.137 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.378 4.633 -13.236 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.240 6.734 -14.408 1.00 0.00 C ATOM 0 H LEU A 58 -7.134 4.053 -15.352 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.469 6.018 -16.630 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.923 3.385 -15.204 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.638 4.335 -15.924 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.439 5.143 -13.610 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.303 5.220 -12.321 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.622 3.601 -12.986 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.426 4.662 -13.766 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.153 7.264 -13.460 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.319 6.855 -14.977 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.075 7.143 -14.977 1.00 0.00 H new ATOM 577 N THR A 59 -6.094 3.241 -18.257 1.00 0.00 N ATOM 578 CA THR A 59 -5.913 2.559 -19.558 1.00 0.00 C ATOM 579 C THR A 59 -6.689 3.274 -20.659 1.00 0.00 C ATOM 580 O THR A 59 -6.169 3.477 -21.757 1.00 0.00 O ATOM 581 CB THR A 59 -6.336 1.048 -19.505 1.00 0.00 C ATOM 582 OG1 THR A 59 -7.677 0.926 -18.985 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.357 0.211 -18.655 1.00 0.00 C ATOM 0 H THR A 59 -6.837 2.847 -17.679 1.00 0.00 H new ATOM 0 HA THR A 59 -4.847 2.598 -19.784 1.00 0.00 H new ATOM 0 HB THR A 59 -6.307 0.659 -20.523 1.00 0.00 H new ATOM 0 HG1 THR A 59 -7.668 1.083 -18.018 1.00 0.00 H new ATOM 0 HG21 THR A 59 -5.683 -0.829 -18.642 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.357 0.272 -19.085 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.338 0.598 -17.636 1.00 0.00 H new ATOM 1203 N ASP A 101 11.666 -11.371 -23.482 1.00 0.00 N ATOM 1204 CA ASP A 101 10.457 -12.124 -23.071 1.00 0.00 C ATOM 1205 C ASP A 101 10.638 -13.640 -23.226 1.00 0.00 C ATOM 1206 O ASP A 101 10.294 -14.409 -22.316 1.00 0.00 O ATOM 1207 CB ASP A 101 9.225 -11.649 -23.880 1.00 0.00 C ATOM 1208 CG ASP A 101 8.927 -10.161 -23.667 1.00 0.00 C ATOM 1209 OD1 ASP A 101 9.624 -9.316 -24.268 1.00 0.00 O ATOM 1210 OD2 ASP A 101 8.050 -9.825 -22.843 1.00 0.00 O ATOM 0 HA ASP A 101 10.295 -11.920 -22.013 1.00 0.00 H new ATOM 0 HB2 ASP A 101 9.396 -11.835 -24.940 1.00 0.00 H new ATOM 0 HB3 ASP A 101 8.354 -12.237 -23.590 1.00 0.00 H new ATOM 1215 N LEU A 102 11.165 -14.071 -24.400 1.00 0.00 N ATOM 1216 CA LEU A 102 11.408 -15.514 -24.682 1.00 0.00 C ATOM 1217 C LEU A 102 12.529 -16.055 -23.782 1.00 0.00 C ATOM 1218 O LEU A 102 12.493 -17.213 -23.379 1.00 0.00 O ATOM 1219 CB LEU A 102 11.646 -15.828 -26.223 1.00 0.00 C ATOM 1220 CG LEU A 102 12.996 -15.417 -26.956 1.00 0.00 C ATOM 1221 CD1 LEU A 102 13.385 -13.957 -26.690 1.00 0.00 C ATOM 1222 CD2 LEU A 102 14.178 -16.386 -26.655 1.00 0.00 C ATOM 0 H LEU A 102 11.429 -13.448 -25.163 1.00 0.00 H new ATOM 0 HA LEU A 102 10.492 -16.050 -24.434 1.00 0.00 H new ATOM 0 HB2 LEU A 102 11.533 -16.905 -26.348 1.00 0.00 H new ATOM 0 HB3 LEU A 102 10.831 -15.356 -26.772 1.00 0.00 H new ATOM 0 HG LEU A 102 12.786 -15.509 -28.022 1.00 0.00 H new ATOM 0 HD11 LEU A 102 14.313 -13.727 -27.213 1.00 0.00 H new ATOM 0 HD12 LEU A 102 12.594 -13.299 -27.049 1.00 0.00 H new ATOM 0 HD13 LEU A 102 13.525 -13.807 -25.619 1.00 0.00 H new ATOM 0 HD21 LEU A 102 15.069 -16.049 -27.185 1.00 0.00 H new ATOM 0 HD22 LEU A 102 14.376 -16.396 -25.583 1.00 0.00 H new ATOM 0 HD23 LEU A 102 13.917 -17.391 -26.986 1.00 0.00 H new ATOM 1234 N GLN A 103 13.501 -15.182 -23.447 1.00 0.00 N ATOM 1235 CA GLN A 103 14.612 -15.528 -22.543 1.00 0.00 C ATOM 1236 C GLN A 103 14.088 -15.790 -21.131 1.00 0.00 C ATOM 1237 O GLN A 103 14.474 -16.763 -20.511 1.00 0.00 O ATOM 1238 CB GLN A 103 15.674 -14.406 -22.514 1.00 0.00 C ATOM 1239 CG GLN A 103 16.388 -14.170 -23.861 1.00 0.00 C ATOM 1240 CD GLN A 103 17.442 -13.055 -23.825 1.00 0.00 C ATOM 1241 OE1 GLN A 103 18.062 -12.795 -22.790 1.00 0.00 O ATOM 1242 NE2 GLN A 103 17.660 -12.397 -24.955 1.00 0.00 N ATOM 0 H GLN A 103 13.536 -14.224 -23.794 1.00 0.00 H new ATOM 0 HA GLN A 103 15.083 -16.436 -22.921 1.00 0.00 H new ATOM 0 HB2 GLN A 103 15.196 -13.477 -22.203 1.00 0.00 H new ATOM 0 HB3 GLN A 103 16.421 -14.649 -21.758 1.00 0.00 H new ATOM 0 HG2 GLN A 103 16.867 -15.098 -24.173 1.00 0.00 H new ATOM 0 HG3 GLN A 103 15.642 -13.926 -24.617 1.00 0.00 H new ATOM 0 HE21 GLN A 103 17.131 -12.635 -25.794 1.00 0.00 H new ATOM 0 HE22 GLN A 103 18.357 -11.652 -24.985 1.00 0.00 H new ATOM 1251 N ALA A 104 13.188 -14.906 -20.661 1.00 0.00 N ATOM 1252 CA ALA A 104 12.569 -15.004 -19.325 1.00 0.00 C ATOM 1253 C ALA A 104 11.742 -16.295 -19.203 1.00 0.00 C ATOM 1254 O ALA A 104 11.857 -17.021 -18.215 1.00 0.00 O ATOM 1255 CB ALA A 104 11.690 -13.770 -19.066 1.00 0.00 C ATOM 0 H ALA A 104 12.868 -14.101 -21.199 1.00 0.00 H new ATOM 0 HA ALA A 104 13.358 -15.038 -18.573 1.00 0.00 H new ATOM 0 HB1 ALA A 104 11.236 -13.848 -18.078 1.00 0.00 H new ATOM 0 HB2 ALA A 104 12.303 -12.870 -19.113 1.00 0.00 H new ATOM 0 HB3 ALA A 104 10.907 -13.716 -19.822 1.00 0.00 H new ATOM 1261 N ALA A 105 10.933 -16.562 -20.249 1.00 0.00 N ATOM 1262 CA ALA A 105 10.054 -17.740 -20.336 1.00 0.00 C ATOM 1263 C ALA A 105 10.855 -19.059 -20.286 1.00 0.00 C ATOM 1264 O ALA A 105 10.641 -19.877 -19.392 1.00 0.00 O ATOM 1265 CB ALA A 105 9.199 -17.668 -21.615 1.00 0.00 C ATOM 0 H ALA A 105 10.873 -15.955 -21.067 1.00 0.00 H new ATOM 0 HA ALA A 105 9.395 -17.731 -19.468 1.00 0.00 H new ATOM 0 HB1 ALA A 105 8.552 -18.544 -21.670 1.00 0.00 H new ATOM 0 HB2 ALA A 105 8.587 -16.766 -21.593 1.00 0.00 H new ATOM 0 HB3 ALA A 105 9.851 -17.643 -22.488 1.00 0.00 H new ATOM 1271 N ILE A 106 11.798 -19.221 -21.237 1.00 0.00 N ATOM 1272 CA ILE A 106 12.614 -20.450 -21.393 1.00 0.00 C ATOM 1273 C ILE A 106 13.521 -20.676 -20.167 1.00 0.00 C ATOM 1274 O ILE A 106 13.642 -21.802 -19.693 1.00 0.00 O ATOM 1275 CB ILE A 106 13.486 -20.405 -22.717 1.00 0.00 C ATOM 1276 CG1 ILE A 106 12.563 -20.314 -23.985 1.00 0.00 C ATOM 1277 CG2 ILE A 106 14.465 -21.615 -22.824 1.00 0.00 C ATOM 1278 CD1 ILE A 106 11.624 -21.501 -24.196 1.00 0.00 C ATOM 0 H ILE A 106 12.018 -18.500 -21.924 1.00 0.00 H new ATOM 0 HA ILE A 106 11.921 -21.287 -21.470 1.00 0.00 H new ATOM 0 HB ILE A 106 14.100 -19.506 -22.668 1.00 0.00 H new ATOM 0 HG12 ILE A 106 11.964 -19.406 -23.914 1.00 0.00 H new ATOM 0 HG13 ILE A 106 13.195 -20.210 -24.867 1.00 0.00 H new ATOM 0 HG21 ILE A 106 15.039 -21.538 -23.747 1.00 0.00 H new ATOM 0 HG22 ILE A 106 15.145 -21.609 -21.972 1.00 0.00 H new ATOM 0 HG23 ILE A 106 13.896 -22.544 -22.827 1.00 0.00 H new ATOM 0 HD11 ILE A 106 11.031 -21.340 -25.096 1.00 0.00 H new ATOM 0 HD12 ILE A 106 12.210 -22.414 -24.305 1.00 0.00 H new ATOM 0 HD13 ILE A 106 10.960 -21.597 -23.337 1.00 0.00 H new ATOM 1290 N ALA A 107 14.141 -19.585 -19.661 1.00 0.00 N ATOM 1291 CA ALA A 107 15.050 -19.633 -18.481 1.00 0.00 C ATOM 1292 C ALA A 107 14.300 -20.065 -17.207 1.00 0.00 C ATOM 1293 O ALA A 107 14.846 -20.805 -16.380 1.00 0.00 O ATOM 1294 CB ALA A 107 15.732 -18.267 -18.261 1.00 0.00 C ATOM 0 H ALA A 107 14.030 -18.650 -20.053 1.00 0.00 H new ATOM 0 HA ALA A 107 15.817 -20.379 -18.689 1.00 0.00 H new ATOM 0 HB1 ALA A 107 16.391 -18.325 -17.395 1.00 0.00 H new ATOM 0 HB2 ALA A 107 16.315 -18.005 -19.144 1.00 0.00 H new ATOM 0 HB3 ALA A 107 14.972 -17.505 -18.089 1.00 0.00 H new ATOM 1300 N LEU A 108 13.042 -19.591 -17.074 1.00 0.00 N ATOM 1301 CA LEU A 108 12.151 -19.971 -15.963 1.00 0.00 C ATOM 1302 C LEU A 108 11.810 -21.469 -16.079 1.00 0.00 C ATOM 1303 O LEU A 108 11.909 -22.205 -15.108 1.00 0.00 O ATOM 1304 CB LEU A 108 10.872 -19.064 -15.978 1.00 0.00 C ATOM 1305 CG LEU A 108 9.968 -19.030 -14.684 1.00 0.00 C ATOM 1306 CD1 LEU A 108 9.072 -17.772 -14.674 1.00 0.00 C ATOM 1307 CD2 LEU A 108 9.095 -20.305 -14.518 1.00 0.00 C ATOM 0 H LEU A 108 12.620 -18.937 -17.733 1.00 0.00 H new ATOM 0 HA LEU A 108 12.646 -19.815 -15.004 1.00 0.00 H new ATOM 0 HB2 LEU A 108 11.190 -18.043 -16.189 1.00 0.00 H new ATOM 0 HB3 LEU A 108 10.247 -19.382 -16.813 1.00 0.00 H new ATOM 0 HG LEU A 108 10.652 -18.997 -13.836 1.00 0.00 H new ATOM 0 HD11 LEU A 108 8.458 -17.770 -13.773 1.00 0.00 H new ATOM 0 HD12 LEU A 108 9.698 -16.880 -14.689 1.00 0.00 H new ATOM 0 HD13 LEU A 108 8.427 -17.778 -15.553 1.00 0.00 H new ATOM 0 HD21 LEU A 108 8.497 -20.221 -13.611 1.00 0.00 H new ATOM 0 HD22 LEU A 108 8.435 -20.409 -15.379 1.00 0.00 H new ATOM 0 HD23 LEU A 108 9.740 -21.181 -14.447 1.00 0.00 H new ATOM 1319 N SER A 109 11.467 -21.901 -17.307 1.00 0.00 N ATOM 1320 CA SER A 109 11.077 -23.297 -17.605 1.00 0.00 C ATOM 1321 C SER A 109 12.263 -24.273 -17.446 1.00 0.00 C ATOM 1322 O SER A 109 12.069 -25.465 -17.169 1.00 0.00 O ATOM 1323 CB SER A 109 10.515 -23.370 -19.042 1.00 0.00 C ATOM 1324 OG SER A 109 9.484 -22.417 -19.229 1.00 0.00 O ATOM 0 H SER A 109 11.452 -21.292 -18.125 1.00 0.00 H new ATOM 0 HA SER A 109 10.313 -23.599 -16.889 1.00 0.00 H new ATOM 0 HB2 SER A 109 11.316 -23.191 -19.760 1.00 0.00 H new ATOM 0 HB3 SER A 109 10.130 -24.371 -19.236 1.00 0.00 H new ATOM 0 HG SER A 109 9.876 -21.522 -19.302 1.00 0.00 H new ATOM 1330 N LEU A 110 13.484 -23.748 -17.651 1.00 0.00 N ATOM 1331 CA LEU A 110 14.735 -24.531 -17.601 1.00 0.00 C ATOM 1332 C LEU A 110 15.177 -24.717 -16.142 1.00 0.00 C ATOM 1333 O LEU A 110 15.533 -25.827 -15.732 1.00 0.00 O ATOM 1334 CB LEU A 110 15.827 -23.802 -18.463 1.00 0.00 C ATOM 1335 CG LEU A 110 17.133 -24.606 -18.851 1.00 0.00 C ATOM 1336 CD1 LEU A 110 17.856 -23.954 -20.056 1.00 0.00 C ATOM 1337 CD2 LEU A 110 18.122 -24.759 -17.663 1.00 0.00 C ATOM 0 H LEU A 110 13.633 -22.760 -17.858 1.00 0.00 H new ATOM 0 HA LEU A 110 14.580 -25.526 -18.019 1.00 0.00 H new ATOM 0 HB2 LEU A 110 15.354 -23.469 -19.387 1.00 0.00 H new ATOM 0 HB3 LEU A 110 16.135 -22.907 -17.922 1.00 0.00 H new ATOM 0 HG LEU A 110 16.799 -25.605 -19.130 1.00 0.00 H new ATOM 0 HD11 LEU A 110 18.750 -24.529 -20.299 1.00 0.00 H new ATOM 0 HD12 LEU A 110 17.188 -23.940 -20.917 1.00 0.00 H new ATOM 0 HD13 LEU A 110 18.140 -22.933 -19.801 1.00 0.00 H new ATOM 0 HD21 LEU A 110 18.999 -25.319 -17.989 1.00 0.00 H new ATOM 0 HD22 LEU A 110 18.430 -23.772 -17.316 1.00 0.00 H new ATOM 0 HD23 LEU A 110 17.633 -25.293 -16.849 1.00 0.00 H new