USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 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 Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0157 X(o=-0.016,f=-0.21) USER MOD Single : A 27 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.0052) USER MOD Single : A 32 THR OG1 : rot -68:sc= 1.44 USER MOD Single : A 35 GLN :FLIP amide:sc= -0.196 F(o=-1.7,f=-0.2) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.7) USER MOD Single : A 45 LYS NZ :NH3+ -162:sc= -0.0551 (180deg=-0.378) USER MOD Single : A 47 SER OG : rot 151:sc= -0.124 USER MOD Single : A 48 ASN : amide:sc= -0.0247 K(o=-0.025,f=-1.7!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.086) USER MOD Single : A 56 SER OG : rot 72:sc= 0.551 USER MOD Single : A 59 THR OG1 : rot -75:sc= 0.546 USER MOD Single : A 103 GLN : amide:sc= -0.0615 K(o=-0.062,f=-2.6) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.549 -2.331 -1.503 1.00 0.00 N ATOM 19 CA MET A 23 -0.145 -3.324 -2.357 1.00 0.00 C ATOM 20 C MET A 23 -0.872 -2.657 -3.541 1.00 0.00 C ATOM 21 O MET A 23 -0.656 -3.045 -4.678 1.00 0.00 O ATOM 22 CB MET A 23 -1.150 -4.169 -1.519 1.00 0.00 C ATOM 23 CG MET A 23 -2.004 -5.150 -2.349 1.00 0.00 C ATOM 24 SD MET A 23 -3.256 -6.004 -1.376 1.00 0.00 S ATOM 25 CE MET A 23 -4.171 -6.835 -2.675 1.00 0.00 C ATOM 0 HA MET A 23 0.620 -3.985 -2.765 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.595 -4.733 -0.770 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.815 -3.493 -0.981 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.492 -4.603 -3.156 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.349 -5.887 -2.814 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.986 -7.411 -2.235 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.580 -6.095 -3.363 1.00 0.00 H new ATOM 0 HE3 MET A 23 -3.505 -7.506 -3.218 1.00 0.00 H new ATOM 35 N LEU A 24 -1.706 -1.640 -3.246 1.00 0.00 N ATOM 36 CA LEU A 24 -2.462 -0.874 -4.274 1.00 0.00 C ATOM 37 C LEU A 24 -1.548 -0.326 -5.401 1.00 0.00 C ATOM 38 O LEU A 24 -1.921 -0.385 -6.589 1.00 0.00 O ATOM 39 CB LEU A 24 -3.285 0.282 -3.628 1.00 0.00 C ATOM 40 CG LEU A 24 -2.492 1.435 -2.920 1.00 0.00 C ATOM 41 CD1 LEU A 24 -3.367 2.689 -2.728 1.00 0.00 C ATOM 42 CD2 LEU A 24 -1.902 0.987 -1.563 1.00 0.00 C ATOM 0 H LEU A 24 -1.879 -1.322 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.154 -1.579 -4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.903 0.729 -4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.963 -0.157 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.663 1.688 -3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.785 3.467 -2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.704 3.050 -3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.232 2.439 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.362 1.818 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.709 0.674 -0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.219 0.153 -1.721 1.00 0.00 H new ATOM 54 N LEU A 25 -0.334 0.162 -5.016 1.00 0.00 N ATOM 55 CA LEU A 25 0.668 0.644 -5.985 1.00 0.00 C ATOM 56 C LEU A 25 1.093 -0.510 -6.888 1.00 0.00 C ATOM 57 O LEU A 25 1.028 -0.399 -8.104 1.00 0.00 O ATOM 58 CB LEU A 25 1.936 1.245 -5.287 1.00 0.00 C ATOM 59 CG LEU A 25 1.830 2.691 -4.702 1.00 0.00 C ATOM 60 CD1 LEU A 25 1.436 3.712 -5.783 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.882 2.764 -3.493 1.00 0.00 C ATOM 0 H LEU A 25 -0.036 0.228 -4.043 1.00 0.00 H new ATOM 0 HA LEU A 25 0.203 1.440 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.220 0.575 -4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.752 1.235 -6.009 1.00 0.00 H new ATOM 0 HG LEU A 25 2.825 2.955 -4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.372 4.705 -5.339 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.188 3.715 -6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.468 3.440 -6.205 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.842 3.789 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.117 2.448 -3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.248 2.107 -2.704 1.00 0.00 H new ATOM 73 N ASN A 26 1.487 -1.622 -6.244 1.00 0.00 N ATOM 74 CA ASN A 26 2.050 -2.811 -6.922 1.00 0.00 C ATOM 75 C ASN A 26 1.060 -3.416 -7.929 1.00 0.00 C ATOM 76 O ASN A 26 1.433 -3.710 -9.071 1.00 0.00 O ATOM 77 CB ASN A 26 2.450 -3.885 -5.878 1.00 0.00 C ATOM 78 CG ASN A 26 3.408 -3.374 -4.796 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.216 -2.472 -5.020 1.00 0.00 O ATOM 80 ND2 ASN A 26 3.332 -3.954 -3.608 1.00 0.00 N ATOM 0 H ASN A 26 1.425 -1.726 -5.231 1.00 0.00 H new ATOM 0 HA ASN A 26 2.934 -2.485 -7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.548 -4.266 -5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.916 -4.724 -6.395 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.951 -3.656 -2.854 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.654 -4.699 -3.447 1.00 0.00 H new ATOM 87 N GLN A 27 -0.206 -3.566 -7.483 1.00 0.00 N ATOM 88 CA GLN A 27 -1.293 -4.161 -8.279 1.00 0.00 C ATOM 89 C GLN A 27 -1.563 -3.326 -9.528 1.00 0.00 C ATOM 90 O GLN A 27 -1.481 -3.848 -10.642 1.00 0.00 O ATOM 91 CB GLN A 27 -2.596 -4.291 -7.435 1.00 0.00 C ATOM 92 CG GLN A 27 -2.493 -5.222 -6.208 1.00 0.00 C ATOM 93 CD GLN A 27 -2.181 -6.689 -6.536 1.00 0.00 C ATOM 94 OE1 GLN A 27 -1.495 -7.365 -5.774 1.00 0.00 O ATOM 95 NE2 GLN A 27 -2.725 -7.213 -7.627 1.00 0.00 N ATOM 0 H GLN A 27 -0.501 -3.274 -6.551 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.976 -5.159 -8.583 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.890 -3.298 -7.094 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.394 -4.655 -8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.717 -4.840 -5.544 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.433 -5.180 -5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.291 -6.631 -8.245 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.577 -8.198 -7.848 1.00 0.00 H new ATOM 104 N LEU A 28 -1.850 -2.016 -9.328 1.00 0.00 N ATOM 105 CA LEU A 28 -2.208 -1.103 -10.431 1.00 0.00 C ATOM 106 C LEU A 28 -1.051 -0.969 -11.433 1.00 0.00 C ATOM 107 O LEU A 28 -1.255 -1.127 -12.626 1.00 0.00 O ATOM 108 CB LEU A 28 -2.589 0.293 -9.881 1.00 0.00 C ATOM 109 CG LEU A 28 -3.373 1.190 -10.882 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.753 0.598 -11.178 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.502 2.620 -10.372 1.00 0.00 C ATOM 0 H LEU A 28 -1.839 -1.572 -8.410 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.068 -1.528 -10.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.191 0.163 -8.981 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.678 0.813 -9.583 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.802 1.219 -11.810 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.282 1.242 -11.880 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.637 -0.395 -11.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.323 0.524 -10.252 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.055 3.217 -11.097 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.034 2.620 -9.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.509 3.047 -10.232 1.00 0.00 H new ATOM 123 N ARG A 29 0.157 -0.703 -10.906 1.00 0.00 N ATOM 124 CA ARG A 29 1.403 -0.521 -11.697 1.00 0.00 C ATOM 125 C ARG A 29 1.702 -1.751 -12.567 1.00 0.00 C ATOM 126 O ARG A 29 2.243 -1.631 -13.672 1.00 0.00 O ATOM 127 CB ARG A 29 2.575 -0.259 -10.716 1.00 0.00 C ATOM 128 CG ARG A 29 3.940 0.107 -11.333 1.00 0.00 C ATOM 129 CD ARG A 29 5.006 0.335 -10.246 1.00 0.00 C ATOM 130 NE ARG A 29 6.311 0.742 -10.787 1.00 0.00 N ATOM 131 CZ ARG A 29 7.396 -0.044 -10.871 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.310 -1.344 -10.658 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.563 0.482 -11.205 1.00 0.00 N ATOM 0 H ARG A 29 0.305 -0.605 -9.902 1.00 0.00 H new ATOM 0 HA ARG A 29 1.276 0.327 -12.370 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.280 0.548 -10.045 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.709 -1.151 -10.103 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.264 -0.691 -12.001 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.837 1.008 -11.938 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.652 1.100 -9.555 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.129 -0.582 -9.670 1.00 0.00 H new ATOM 0 HE ARG A 29 6.399 1.700 -11.126 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.410 -1.764 -10.426 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.143 -1.928 -10.726 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.636 1.481 -11.397 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.390 -0.111 -11.270 1.00 0.00 H new ATOM 147 N GLU A 30 1.357 -2.936 -12.039 1.00 0.00 N ATOM 148 CA GLU A 30 1.485 -4.207 -12.758 1.00 0.00 C ATOM 149 C GLU A 30 0.511 -4.254 -13.952 1.00 0.00 C ATOM 150 O GLU A 30 0.917 -4.465 -15.096 1.00 0.00 O ATOM 151 CB GLU A 30 1.195 -5.380 -11.783 1.00 0.00 C ATOM 152 CG GLU A 30 1.436 -6.793 -12.350 1.00 0.00 C ATOM 153 CD GLU A 30 2.914 -7.079 -12.661 1.00 0.00 C ATOM 154 OE1 GLU A 30 3.688 -7.308 -11.710 1.00 0.00 O ATOM 155 OE2 GLU A 30 3.313 -7.084 -13.848 1.00 0.00 O ATOM 0 H GLU A 30 0.980 -3.036 -11.097 1.00 0.00 H new ATOM 0 HA GLU A 30 2.500 -4.298 -13.144 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.816 -5.253 -10.896 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.157 -5.311 -11.458 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.073 -7.531 -11.635 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.850 -6.917 -13.261 1.00 0.00 H new ATOM 162 N ILE A 31 -0.774 -4.019 -13.667 1.00 0.00 N ATOM 163 CA ILE A 31 -1.875 -4.277 -14.629 1.00 0.00 C ATOM 164 C ILE A 31 -2.181 -3.077 -15.559 1.00 0.00 C ATOM 165 O ILE A 31 -2.992 -3.207 -16.483 1.00 0.00 O ATOM 166 CB ILE A 31 -3.159 -4.741 -13.854 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.674 -3.620 -12.898 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.869 -6.059 -13.083 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.730 -4.059 -11.897 1.00 0.00 C ATOM 0 H ILE A 31 -1.089 -3.647 -12.771 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.540 -5.076 -15.291 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.952 -4.936 -14.577 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.824 -3.213 -12.350 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.083 -2.809 -13.501 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.766 -6.373 -12.549 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.576 -6.837 -13.789 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.061 -5.893 -12.370 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.022 -3.209 -11.280 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.602 -4.437 -12.430 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.324 -4.846 -11.262 1.00 0.00 H new ATOM 181 N THR A 32 -1.535 -1.920 -15.316 1.00 0.00 N ATOM 182 CA THR A 32 -1.581 -0.754 -16.231 1.00 0.00 C ATOM 183 C THR A 32 -0.245 -0.637 -16.982 1.00 0.00 C ATOM 184 O THR A 32 -0.208 -0.324 -18.178 1.00 0.00 O ATOM 185 CB THR A 32 -1.859 0.590 -15.468 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.837 0.819 -14.478 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.242 0.619 -14.792 1.00 0.00 C ATOM 0 H THR A 32 -0.967 -1.764 -14.483 1.00 0.00 H new ATOM 0 HA THR A 32 -2.402 -0.919 -16.929 1.00 0.00 H new ATOM 0 HB THR A 32 -1.845 1.383 -16.216 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.918 0.153 -13.764 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.377 1.572 -14.281 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.019 0.499 -15.547 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.311 -0.194 -14.069 1.00 0.00 H new ATOM 195 N GLY A 33 0.849 -0.887 -16.239 1.00 0.00 N ATOM 196 CA GLY A 33 2.220 -0.754 -16.750 1.00 0.00 C ATOM 197 C GLY A 33 2.802 0.629 -16.471 1.00 0.00 C ATOM 198 O GLY A 33 3.942 0.922 -16.853 1.00 0.00 O ATOM 0 H GLY A 33 0.804 -1.187 -15.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.853 -1.513 -16.291 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.226 -0.940 -17.824 1.00 0.00 H new ATOM 202 N ILE A 34 2.005 1.473 -15.786 1.00 0.00 N ATOM 203 CA ILE A 34 2.327 2.882 -15.536 1.00 0.00 C ATOM 204 C ILE A 34 3.332 3.028 -14.381 1.00 0.00 C ATOM 205 O ILE A 34 3.075 2.589 -13.253 1.00 0.00 O ATOM 206 CB ILE A 34 1.008 3.694 -15.245 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.091 3.682 -16.512 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.294 5.137 -14.767 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.220 4.421 -16.358 1.00 0.00 C ATOM 0 H ILE A 34 1.110 1.187 -15.388 1.00 0.00 H new ATOM 0 HA ILE A 34 2.798 3.291 -16.430 1.00 0.00 H new ATOM 0 HB ILE A 34 0.486 3.203 -14.424 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.642 4.119 -17.345 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.122 2.647 -16.779 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.352 5.652 -14.581 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.879 5.107 -13.848 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.854 5.671 -15.535 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.785 4.357 -17.288 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.798 3.972 -15.550 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.023 5.467 -16.125 1.00 0.00 H new ATOM 221 N GLN A 35 4.473 3.666 -14.686 1.00 0.00 N ATOM 222 CA GLN A 35 5.555 3.884 -13.718 1.00 0.00 C ATOM 223 C GLN A 35 5.276 5.128 -12.848 1.00 0.00 C ATOM 224 O GLN A 35 5.850 5.265 -11.763 1.00 0.00 O ATOM 225 CB GLN A 35 6.907 4.048 -14.465 1.00 0.00 C ATOM 226 CG GLN A 35 7.208 2.959 -15.523 1.00 0.00 C ATOM 227 CD GLN A 35 7.284 1.535 -14.969 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.809 1.373 -13.765 1.00 0.00 O flip ATOM 229 NE2 GLN A 35 6.922 0.578 -15.645 1.00 0.00 N flip ATOM 0 H GLN A 35 4.670 4.045 -15.612 1.00 0.00 H new ATOM 0 HA GLN A 35 5.609 3.015 -13.062 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.918 5.022 -14.955 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.712 4.052 -13.730 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.436 2.995 -16.292 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.154 3.196 -16.010 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.520 0.730 -16.570 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.023 -0.370 -15.282 1.00 0.00 H new ATOM 238 N ASP A 36 4.406 6.033 -13.347 1.00 0.00 N ATOM 239 CA ASP A 36 4.063 7.303 -12.672 1.00 0.00 C ATOM 240 C ASP A 36 3.291 7.016 -11.361 1.00 0.00 C ATOM 241 O ASP A 36 2.131 6.603 -11.426 1.00 0.00 O ATOM 242 CB ASP A 36 3.190 8.206 -13.590 1.00 0.00 C ATOM 243 CG ASP A 36 3.719 8.358 -15.025 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.690 9.100 -15.230 1.00 0.00 O ATOM 245 OD2 ASP A 36 3.168 7.723 -15.951 1.00 0.00 O ATOM 0 H ASP A 36 3.920 5.902 -14.234 1.00 0.00 H new ATOM 0 HA ASP A 36 4.993 7.824 -12.447 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.181 7.794 -13.630 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.113 9.195 -13.138 1.00 0.00 H new ATOM 250 N PRO A 37 3.905 7.238 -10.153 1.00 0.00 N ATOM 251 CA PRO A 37 3.254 6.920 -8.856 1.00 0.00 C ATOM 252 C PRO A 37 2.067 7.863 -8.565 1.00 0.00 C ATOM 253 O PRO A 37 1.109 7.474 -7.887 1.00 0.00 O ATOM 254 CB PRO A 37 4.380 7.081 -7.798 1.00 0.00 C ATOM 255 CG PRO A 37 5.647 7.347 -8.576 1.00 0.00 C ATOM 256 CD PRO A 37 5.241 7.841 -9.945 1.00 0.00 C ATOM 0 HA PRO A 37 2.828 5.917 -8.852 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.161 7.903 -7.117 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.477 6.181 -7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.261 8.089 -8.067 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.245 6.439 -8.657 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.199 8.930 -9.982 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.948 7.523 -10.711 1.00 0.00 H new ATOM 264 N SER A 38 2.149 9.109 -9.086 1.00 0.00 N ATOM 265 CA SER A 38 1.062 10.097 -8.992 1.00 0.00 C ATOM 266 C SER A 38 -0.183 9.569 -9.700 1.00 0.00 C ATOM 267 O SER A 38 -1.275 9.640 -9.152 1.00 0.00 O ATOM 268 CB SER A 38 1.498 11.448 -9.602 1.00 0.00 C ATOM 269 OG SER A 38 2.681 11.937 -8.983 1.00 0.00 O ATOM 0 H SER A 38 2.972 9.452 -9.582 1.00 0.00 H new ATOM 0 HA SER A 38 0.828 10.260 -7.940 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.668 11.328 -10.672 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.696 12.177 -9.486 1.00 0.00 H new ATOM 0 HG SER A 38 2.934 12.792 -9.390 1.00 0.00 H new ATOM 275 N PHE A 39 0.013 8.965 -10.895 1.00 0.00 N ATOM 276 CA PHE A 39 -1.097 8.369 -11.687 1.00 0.00 C ATOM 277 C PHE A 39 -1.777 7.255 -10.894 1.00 0.00 C ATOM 278 O PHE A 39 -3.001 7.131 -10.917 1.00 0.00 O ATOM 279 CB PHE A 39 -0.594 7.813 -13.046 1.00 0.00 C ATOM 280 CG PHE A 39 -0.335 8.856 -14.139 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.230 10.105 -13.851 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.648 8.574 -15.469 1.00 0.00 C ATOM 283 CE1 PHE A 39 0.472 11.024 -14.854 1.00 0.00 C ATOM 284 CE2 PHE A 39 -0.403 9.497 -16.468 1.00 0.00 C ATOM 285 CZ PHE A 39 0.154 10.721 -16.162 1.00 0.00 C ATOM 0 H PHE A 39 0.929 8.876 -11.335 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.817 9.161 -11.890 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.329 7.260 -12.872 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.328 7.098 -13.419 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.480 10.353 -12.830 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.088 7.621 -15.722 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.911 11.981 -14.614 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.649 9.259 -17.492 1.00 0.00 H new ATOM 0 HZ PHE A 39 0.341 11.441 -16.945 1.00 0.00 H new ATOM 295 N LEU A 40 -0.954 6.474 -10.180 1.00 0.00 N ATOM 296 CA LEU A 40 -1.411 5.305 -9.432 1.00 0.00 C ATOM 297 C LEU A 40 -2.299 5.709 -8.241 1.00 0.00 C ATOM 298 O LEU A 40 -3.430 5.223 -8.112 1.00 0.00 O ATOM 299 CB LEU A 40 -0.202 4.447 -8.977 1.00 0.00 C ATOM 300 CG LEU A 40 0.800 4.017 -10.103 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.976 3.194 -9.535 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.095 3.257 -11.254 1.00 0.00 C ATOM 0 H LEU A 40 0.050 6.640 -10.108 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.027 4.697 -10.095 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.350 5.005 -8.221 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.582 3.547 -8.494 1.00 0.00 H new ATOM 0 HG LEU A 40 1.208 4.936 -10.524 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.649 2.914 -10.345 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.518 3.792 -8.803 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.592 2.294 -9.055 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.829 2.980 -12.010 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.378 2.357 -10.860 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.663 3.899 -11.703 1.00 0.00 H new ATOM 314 N HIS A 41 -1.788 6.620 -7.398 1.00 0.00 N ATOM 315 CA HIS A 41 -2.536 7.141 -6.240 1.00 0.00 C ATOM 316 C HIS A 41 -3.807 7.886 -6.678 1.00 0.00 C ATOM 317 O HIS A 41 -4.882 7.598 -6.166 1.00 0.00 O ATOM 318 CB HIS A 41 -1.652 8.075 -5.372 1.00 0.00 C ATOM 319 CG HIS A 41 -0.593 7.377 -4.539 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.831 6.906 -3.268 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.717 7.117 -4.781 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.274 6.389 -2.772 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.230 6.504 -3.669 1.00 0.00 N ATOM 0 H HIS A 41 -0.853 7.014 -7.497 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.830 6.280 -5.640 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.160 8.794 -6.027 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.299 8.643 -4.704 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.257 7.351 -5.687 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.378 5.945 -1.793 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.193 6.189 -3.555 1.00 0.00 H new ATOM 332 N GLU A 42 -3.679 8.819 -7.639 1.00 0.00 N ATOM 333 CA GLU A 42 -4.808 9.662 -8.101 1.00 0.00 C ATOM 334 C GLU A 42 -5.902 8.827 -8.794 1.00 0.00 C ATOM 335 O GLU A 42 -7.068 9.237 -8.810 1.00 0.00 O ATOM 336 CB GLU A 42 -4.309 10.793 -9.035 1.00 0.00 C ATOM 337 CG GLU A 42 -3.352 11.796 -8.346 1.00 0.00 C ATOM 338 CD GLU A 42 -2.844 12.914 -9.276 1.00 0.00 C ATOM 339 OE1 GLU A 42 -1.870 12.686 -10.026 1.00 0.00 O ATOM 340 OE2 GLU A 42 -3.413 14.027 -9.258 1.00 0.00 O ATOM 0 H GLU A 42 -2.799 9.013 -8.117 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.254 10.116 -7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.800 10.348 -9.889 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.170 11.336 -9.425 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.865 12.248 -7.497 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.496 11.251 -7.948 1.00 0.00 H new ATOM 347 N ALA A 43 -5.520 7.677 -9.379 1.00 0.00 N ATOM 348 CA ALA A 43 -6.483 6.700 -9.912 1.00 0.00 C ATOM 349 C ALA A 43 -7.253 6.026 -8.769 1.00 0.00 C ATOM 350 O ALA A 43 -8.481 5.900 -8.828 1.00 0.00 O ATOM 351 CB ALA A 43 -5.765 5.659 -10.774 1.00 0.00 C ATOM 0 H ALA A 43 -4.545 7.402 -9.494 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.201 7.227 -10.541 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.491 4.944 -11.161 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.267 6.157 -11.606 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.025 5.134 -10.170 1.00 0.00 H new ATOM 357 N LEU A 44 -6.507 5.616 -7.717 1.00 0.00 N ATOM 358 CA LEU A 44 -7.082 5.026 -6.486 1.00 0.00 C ATOM 359 C LEU A 44 -7.926 6.071 -5.707 1.00 0.00 C ATOM 360 O LEU A 44 -8.803 5.697 -4.925 1.00 0.00 O ATOM 361 CB LEU A 44 -5.958 4.401 -5.583 1.00 0.00 C ATOM 362 CG LEU A 44 -5.616 2.884 -5.834 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.809 1.977 -5.492 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.141 2.621 -7.262 1.00 0.00 C ATOM 0 H LEU A 44 -5.490 5.685 -7.698 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.753 4.219 -6.780 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.047 4.983 -5.721 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.255 4.516 -4.541 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.790 2.641 -5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.540 0.937 -5.676 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.073 2.103 -4.442 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.662 2.247 -6.115 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.919 1.561 -7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.923 2.910 -7.964 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.242 3.205 -7.460 1.00 0.00 H new ATOM 376 N LYS A 45 -7.650 7.371 -5.925 1.00 0.00 N ATOM 377 CA LYS A 45 -8.462 8.481 -5.371 1.00 0.00 C ATOM 378 C LYS A 45 -9.773 8.605 -6.170 1.00 0.00 C ATOM 379 O LYS A 45 -10.862 8.721 -5.599 1.00 0.00 O ATOM 380 CB LYS A 45 -7.661 9.836 -5.399 1.00 0.00 C ATOM 381 CG LYS A 45 -6.918 10.263 -4.092 1.00 0.00 C ATOM 382 CD LYS A 45 -5.661 9.424 -3.710 1.00 0.00 C ATOM 383 CE LYS A 45 -5.980 8.091 -2.998 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.771 8.287 -1.756 1.00 0.00 N ATOM 0 H LYS A 45 -6.860 7.685 -6.489 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.697 8.261 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.924 9.774 -6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.356 10.632 -5.666 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.616 11.305 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.626 10.216 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.091 9.212 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.021 10.024 -3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.532 7.442 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.048 7.580 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.703 7.435 -1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.398 9.104 -1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.767 8.459 -2.002 1.00 0.00 H new ATOM 398 N ALA A 46 -9.639 8.550 -7.504 1.00 0.00 N ATOM 399 CA ALA A 46 -10.765 8.681 -8.450 1.00 0.00 C ATOM 400 C ALA A 46 -11.678 7.438 -8.439 1.00 0.00 C ATOM 401 O ALA A 46 -12.780 7.456 -8.993 1.00 0.00 O ATOM 402 CB ALA A 46 -10.216 8.949 -9.864 1.00 0.00 C ATOM 0 H ALA A 46 -8.739 8.412 -7.964 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.381 9.523 -8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.046 9.046 -10.564 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.635 9.871 -9.860 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.578 8.120 -10.170 1.00 0.00 H new ATOM 408 N SER A 47 -11.200 6.352 -7.815 1.00 0.00 N ATOM 409 CA SER A 47 -11.951 5.095 -7.691 1.00 0.00 C ATOM 410 C SER A 47 -12.391 4.834 -6.236 1.00 0.00 C ATOM 411 O SER A 47 -13.080 3.843 -5.973 1.00 0.00 O ATOM 412 CB SER A 47 -11.074 3.943 -8.194 1.00 0.00 C ATOM 413 OG SER A 47 -9.920 3.772 -7.383 1.00 0.00 O ATOM 0 H SER A 47 -10.278 6.321 -7.380 1.00 0.00 H new ATOM 0 HA SER A 47 -12.856 5.169 -8.293 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.654 3.020 -8.202 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.771 4.138 -9.223 1.00 0.00 H new ATOM 0 HG SER A 47 -9.643 2.832 -7.402 1.00 0.00 H new ATOM 419 N ASN A 48 -11.953 5.713 -5.301 1.00 0.00 N ATOM 420 CA ASN A 48 -12.247 5.614 -3.849 1.00 0.00 C ATOM 421 C ASN A 48 -11.608 4.356 -3.210 1.00 0.00 C ATOM 422 O ASN A 48 -12.030 3.918 -2.129 1.00 0.00 O ATOM 423 CB ASN A 48 -13.785 5.663 -3.562 1.00 0.00 C ATOM 424 CG ASN A 48 -14.450 7.001 -3.925 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.000 7.716 -4.828 1.00 0.00 O ATOM 426 ND2 ASN A 48 -15.525 7.351 -3.235 1.00 0.00 N ATOM 0 H ASN A 48 -11.378 6.522 -5.537 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.792 6.487 -3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.273 4.864 -4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -13.953 5.462 -2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -16.002 8.228 -3.444 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -15.876 6.743 -2.495 1.00 0.00 H new ATOM 433 N GLY A 49 -10.574 3.796 -3.869 1.00 0.00 N ATOM 434 CA GLY A 49 -9.859 2.617 -3.368 1.00 0.00 C ATOM 435 C GLY A 49 -10.136 1.354 -4.177 1.00 0.00 C ATOM 436 O GLY A 49 -9.624 0.283 -3.830 1.00 0.00 O ATOM 0 H GLY A 49 -10.217 4.149 -4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.788 2.819 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.141 2.444 -2.329 1.00 0.00 H new ATOM 440 N ASP A 50 -10.938 1.480 -5.257 1.00 0.00 N ATOM 441 CA ASP A 50 -11.306 0.338 -6.127 1.00 0.00 C ATOM 442 C ASP A 50 -10.272 0.175 -7.264 1.00 0.00 C ATOM 443 O ASP A 50 -10.147 1.049 -8.139 1.00 0.00 O ATOM 444 CB ASP A 50 -12.730 0.551 -6.708 1.00 0.00 C ATOM 445 CG ASP A 50 -13.241 -0.656 -7.517 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.869 -1.560 -6.923 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.019 -0.709 -8.743 1.00 0.00 O ATOM 0 H ASP A 50 -11.346 2.368 -5.550 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.306 -0.575 -5.532 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.423 0.752 -5.891 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.726 1.434 -7.347 1.00 0.00 H new ATOM 452 N ILE A 51 -9.553 -0.960 -7.264 1.00 0.00 N ATOM 453 CA ILE A 51 -8.446 -1.193 -8.203 1.00 0.00 C ATOM 454 C ILE A 51 -8.933 -1.200 -9.677 1.00 0.00 C ATOM 455 O ILE A 51 -8.281 -0.616 -10.537 1.00 0.00 O ATOM 456 CB ILE A 51 -7.658 -2.524 -7.875 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.322 -2.593 -8.692 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.521 -3.787 -8.087 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.244 -1.645 -8.189 1.00 0.00 C ATOM 0 H ILE A 51 -9.721 -1.733 -6.620 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.756 -0.358 -8.078 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.407 -2.499 -6.815 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.939 -3.613 -8.659 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.534 -2.365 -9.737 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.933 -4.673 -7.848 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.394 -3.744 -7.436 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.845 -3.836 -9.127 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.351 -1.751 -8.804 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.606 -0.618 -8.248 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.002 -1.886 -7.154 1.00 0.00 H new ATOM 471 N THR A 52 -10.115 -1.792 -9.922 1.00 0.00 N ATOM 472 CA THR A 52 -10.649 -2.030 -11.278 1.00 0.00 C ATOM 473 C THR A 52 -10.965 -0.696 -11.987 1.00 0.00 C ATOM 474 O THR A 52 -10.563 -0.479 -13.137 1.00 0.00 O ATOM 475 CB THR A 52 -11.935 -2.920 -11.206 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.699 -4.058 -10.361 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.397 -3.397 -12.596 1.00 0.00 C ATOM 0 H THR A 52 -10.733 -2.122 -9.180 1.00 0.00 H new ATOM 0 HA THR A 52 -9.888 -2.554 -11.856 1.00 0.00 H new ATOM 0 HB THR A 52 -12.730 -2.302 -10.788 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.509 -4.609 -10.320 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.292 -4.010 -12.491 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.620 -2.533 -13.222 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.606 -3.986 -13.060 1.00 0.00 H new ATOM 485 N GLN A 53 -11.664 0.201 -11.269 1.00 0.00 N ATOM 486 CA GLN A 53 -12.008 1.541 -11.768 1.00 0.00 C ATOM 487 C GLN A 53 -10.753 2.384 -11.970 1.00 0.00 C ATOM 488 O GLN A 53 -10.678 3.149 -12.928 1.00 0.00 O ATOM 489 CB GLN A 53 -12.999 2.237 -10.800 1.00 0.00 C ATOM 490 CG GLN A 53 -14.440 1.694 -10.855 1.00 0.00 C ATOM 491 CD GLN A 53 -15.119 1.967 -12.197 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.750 3.004 -12.385 1.00 0.00 O ATOM 493 NE2 GLN A 53 -14.985 1.053 -13.136 1.00 0.00 N ATOM 0 H GLN A 53 -12.006 0.015 -10.326 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.495 1.435 -12.737 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.625 2.133 -9.782 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.018 3.303 -11.026 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.427 0.620 -10.670 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.026 2.148 -10.056 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.454 0.202 -12.948 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.412 1.196 -14.051 1.00 0.00 H new ATOM 502 N ALA A 54 -9.767 2.219 -11.071 1.00 0.00 N ATOM 503 CA ALA A 54 -8.465 2.892 -11.182 1.00 0.00 C ATOM 504 C ALA A 54 -7.764 2.546 -12.519 1.00 0.00 C ATOM 505 O ALA A 54 -7.259 3.446 -13.220 1.00 0.00 O ATOM 506 CB ALA A 54 -7.598 2.523 -9.975 1.00 0.00 C ATOM 0 H ALA A 54 -9.851 1.618 -10.251 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.621 3.971 -11.183 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.632 3.021 -10.055 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.095 2.841 -9.059 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.449 1.444 -9.951 1.00 0.00 H new ATOM 512 N VAL A 55 -7.785 1.240 -12.881 1.00 0.00 N ATOM 513 CA VAL A 55 -7.213 0.747 -14.154 1.00 0.00 C ATOM 514 C VAL A 55 -7.954 1.380 -15.338 1.00 0.00 C ATOM 515 O VAL A 55 -7.327 1.921 -16.241 1.00 0.00 O ATOM 516 CB VAL A 55 -7.285 -0.827 -14.295 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.567 -1.338 -15.569 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.748 -1.547 -13.062 1.00 0.00 C ATOM 0 H VAL A 55 -8.195 0.506 -12.303 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.161 1.033 -14.153 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.345 -1.065 -14.387 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.645 -2.424 -15.620 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.034 -0.899 -16.451 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.516 -1.051 -15.534 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.820 -2.625 -13.210 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.705 -1.271 -12.905 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.335 -1.261 -12.189 1.00 0.00 H new ATOM 528 N SER A 56 -9.303 1.320 -15.283 1.00 0.00 N ATOM 529 CA SER A 56 -10.202 1.837 -16.341 1.00 0.00 C ATOM 530 C SER A 56 -9.913 3.320 -16.664 1.00 0.00 C ATOM 531 O SER A 56 -9.775 3.702 -17.829 1.00 0.00 O ATOM 532 CB SER A 56 -11.678 1.658 -15.897 1.00 0.00 C ATOM 533 OG SER A 56 -11.984 0.294 -15.624 1.00 0.00 O ATOM 0 H SER A 56 -9.804 0.908 -14.496 1.00 0.00 H new ATOM 0 HA SER A 56 -10.021 1.267 -17.252 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.866 2.258 -15.007 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.341 2.030 -16.678 1.00 0.00 H new ATOM 0 HG SER A 56 -11.550 0.022 -14.789 1.00 0.00 H new ATOM 539 N LEU A 57 -9.764 4.123 -15.603 1.00 0.00 N ATOM 540 CA LEU A 57 -9.578 5.579 -15.707 1.00 0.00 C ATOM 541 C LEU A 57 -8.192 5.947 -16.253 1.00 0.00 C ATOM 542 O LEU A 57 -8.054 6.943 -16.974 1.00 0.00 O ATOM 543 CB LEU A 57 -9.835 6.225 -14.323 1.00 0.00 C ATOM 544 CG LEU A 57 -11.308 6.097 -13.811 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.457 6.522 -12.339 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.282 6.885 -14.712 1.00 0.00 C ATOM 0 H LEU A 57 -9.769 3.781 -14.642 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.299 5.971 -16.425 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.169 5.766 -13.593 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.572 7.282 -14.375 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.568 5.040 -13.866 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.498 6.414 -12.033 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.827 5.890 -11.712 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.152 7.563 -12.228 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.298 6.777 -14.331 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.005 7.939 -14.713 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.233 6.496 -15.729 1.00 0.00 H new ATOM 558 N LEU A 58 -7.162 5.144 -15.911 1.00 0.00 N ATOM 559 CA LEU A 58 -5.804 5.345 -16.459 1.00 0.00 C ATOM 560 C LEU A 58 -5.715 4.927 -17.939 1.00 0.00 C ATOM 561 O LEU A 58 -5.181 5.673 -18.763 1.00 0.00 O ATOM 562 CB LEU A 58 -4.754 4.597 -15.610 1.00 0.00 C ATOM 563 CG LEU A 58 -4.500 5.176 -14.183 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.422 4.369 -13.434 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.119 6.681 -14.234 1.00 0.00 C ATOM 0 H LEU A 58 -7.243 4.359 -15.265 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.588 6.412 -16.411 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.068 3.558 -15.510 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.809 4.593 -16.154 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.436 5.087 -13.631 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.269 4.798 -12.444 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.746 3.333 -13.335 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.487 4.404 -13.993 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.950 7.048 -13.222 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.210 6.806 -14.822 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.930 7.246 -14.694 1.00 0.00 H new ATOM 577 N THR A 59 -6.283 3.751 -18.262 1.00 0.00 N ATOM 578 CA THR A 59 -6.260 3.182 -19.625 1.00 0.00 C ATOM 579 C THR A 59 -7.166 3.968 -20.595 1.00 0.00 C ATOM 580 O THR A 59 -7.069 3.793 -21.812 1.00 0.00 O ATOM 581 CB THR A 59 -6.677 1.671 -19.620 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.007 1.527 -19.078 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.693 0.814 -18.800 1.00 0.00 C ATOM 0 H THR A 59 -6.772 3.166 -17.585 1.00 0.00 H new ATOM 0 HA THR A 59 -5.232 3.264 -19.977 1.00 0.00 H new ATOM 0 HB THR A 59 -6.658 1.320 -20.652 1.00 0.00 H new ATOM 0 HG1 THR A 59 -7.976 1.631 -18.104 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.014 -0.227 -18.819 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.695 0.894 -19.231 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.673 1.169 -17.769 1.00 0.00 H new ATOM 1203 N ASP A 101 -73.878 2.628 -40.087 1.00 0.00 N ATOM 1204 CA ASP A 101 -74.729 3.823 -39.890 1.00 0.00 C ATOM 1205 C ASP A 101 -75.403 4.266 -41.187 1.00 0.00 C ATOM 1206 O ASP A 101 -76.593 4.597 -41.201 1.00 0.00 O ATOM 1207 CB ASP A 101 -73.911 4.997 -39.283 1.00 0.00 C ATOM 1208 CG ASP A 101 -72.849 5.609 -40.230 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -71.850 4.925 -40.537 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -73.025 6.762 -40.686 1.00 0.00 O ATOM 0 HA ASP A 101 -75.513 3.540 -39.187 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -74.602 5.783 -38.979 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -73.412 4.645 -38.380 1.00 0.00 H new ATOM 1215 N LEU A 102 -74.624 4.275 -42.279 1.00 0.00 N ATOM 1216 CA LEU A 102 -75.119 4.705 -43.594 1.00 0.00 C ATOM 1217 C LEU A 102 -76.061 3.648 -44.194 1.00 0.00 C ATOM 1218 O LEU A 102 -76.970 3.993 -44.948 1.00 0.00 O ATOM 1219 CB LEU A 102 -73.964 5.183 -44.558 1.00 0.00 C ATOM 1220 CG LEU A 102 -72.837 4.196 -45.065 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -72.102 3.466 -43.923 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -73.350 3.215 -46.141 1.00 0.00 C ATOM 0 H LEU A 102 -73.645 3.988 -42.276 1.00 0.00 H new ATOM 0 HA LEU A 102 -75.723 5.602 -43.454 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -74.445 5.595 -45.445 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -73.458 6.009 -44.058 1.00 0.00 H new ATOM 0 HG LEU A 102 -72.092 4.832 -45.543 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -71.343 2.806 -44.342 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -71.626 4.198 -43.270 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -72.817 2.878 -43.348 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -72.537 2.560 -46.454 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -74.161 2.614 -45.729 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -73.715 3.777 -47.001 1.00 0.00 H new ATOM 1234 N GLN A 103 -75.877 2.367 -43.805 1.00 0.00 N ATOM 1235 CA GLN A 103 -76.833 1.290 -44.140 1.00 0.00 C ATOM 1236 C GLN A 103 -78.188 1.548 -43.460 1.00 0.00 C ATOM 1237 O GLN A 103 -79.233 1.417 -44.099 1.00 0.00 O ATOM 1238 CB GLN A 103 -76.300 -0.120 -43.740 1.00 0.00 C ATOM 1239 CG GLN A 103 -75.218 -0.717 -44.669 1.00 0.00 C ATOM 1240 CD GLN A 103 -73.866 -0.008 -44.606 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -73.486 0.537 -43.574 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -73.125 -0.017 -45.702 1.00 0.00 N ATOM 0 H GLN A 103 -75.075 2.054 -43.258 1.00 0.00 H new ATOM 0 HA GLN A 103 -76.959 1.299 -45.223 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -75.893 -0.061 -42.730 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -77.143 -0.810 -43.705 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -75.076 -1.767 -44.412 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -75.582 -0.687 -45.696 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -73.467 -0.478 -46.545 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -72.212 0.437 -45.704 1.00 0.00 H new ATOM 1251 N ALA A 104 -78.145 1.931 -42.168 1.00 0.00 N ATOM 1252 CA ALA A 104 -79.354 2.214 -41.370 1.00 0.00 C ATOM 1253 C ALA A 104 -80.119 3.428 -41.929 1.00 0.00 C ATOM 1254 O ALA A 104 -81.345 3.390 -42.079 1.00 0.00 O ATOM 1255 CB ALA A 104 -78.967 2.442 -39.901 1.00 0.00 C ATOM 0 H ALA A 104 -77.274 2.052 -41.650 1.00 0.00 H new ATOM 0 HA ALA A 104 -80.018 1.352 -41.431 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -79.863 2.650 -39.317 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -78.479 1.549 -39.511 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -78.284 3.289 -39.832 1.00 0.00 H new ATOM 1261 N ALA A 105 -79.362 4.484 -42.262 1.00 0.00 N ATOM 1262 CA ALA A 105 -79.907 5.756 -42.757 1.00 0.00 C ATOM 1263 C ALA A 105 -80.610 5.591 -44.118 1.00 0.00 C ATOM 1264 O ALA A 105 -81.746 6.054 -44.291 1.00 0.00 O ATOM 1265 CB ALA A 105 -78.781 6.799 -42.833 1.00 0.00 C ATOM 0 H ALA A 105 -78.344 4.478 -42.194 1.00 0.00 H new ATOM 0 HA ALA A 105 -80.668 6.101 -42.057 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -79.184 7.743 -43.200 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -78.355 6.947 -41.841 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -78.004 6.447 -43.512 1.00 0.00 H new ATOM 1271 N ILE A 106 -79.933 4.910 -45.065 1.00 0.00 N ATOM 1272 CA ILE A 106 -80.469 4.674 -46.417 1.00 0.00 C ATOM 1273 C ILE A 106 -81.671 3.707 -46.368 1.00 0.00 C ATOM 1274 O ILE A 106 -82.642 3.909 -47.088 1.00 0.00 O ATOM 1275 CB ILE A 106 -79.356 4.118 -47.386 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -78.185 5.141 -47.546 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -79.935 3.731 -48.772 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -78.559 6.466 -48.195 1.00 0.00 C ATOM 0 H ILE A 106 -79.006 4.512 -44.914 1.00 0.00 H new ATOM 0 HA ILE A 106 -80.809 5.632 -46.809 1.00 0.00 H new ATOM 0 HB ILE A 106 -78.961 3.211 -46.929 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -77.766 5.344 -46.561 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -77.397 4.676 -48.138 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -79.135 3.353 -49.408 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -80.694 2.959 -48.646 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -80.384 4.609 -49.237 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -77.676 7.102 -48.258 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -78.947 6.284 -49.197 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -79.322 6.963 -47.595 1.00 0.00 H new ATOM 1290 N ALA A 107 -81.592 2.672 -45.502 1.00 0.00 N ATOM 1291 CA ALA A 107 -82.683 1.677 -45.329 1.00 0.00 C ATOM 1292 C ALA A 107 -83.971 2.347 -44.830 1.00 0.00 C ATOM 1293 O ALA A 107 -85.070 2.041 -45.302 1.00 0.00 O ATOM 1294 CB ALA A 107 -82.254 0.552 -44.374 1.00 0.00 C ATOM 0 H ALA A 107 -80.781 2.501 -44.908 1.00 0.00 H new ATOM 0 HA ALA A 107 -82.888 1.238 -46.305 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -83.070 -0.163 -44.264 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -81.379 0.044 -44.780 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -82.009 0.975 -43.400 1.00 0.00 H new ATOM 1300 N LEU A 108 -83.802 3.286 -43.885 1.00 0.00 N ATOM 1301 CA LEU A 108 -84.906 4.090 -43.339 1.00 0.00 C ATOM 1302 C LEU A 108 -85.510 4.961 -44.453 1.00 0.00 C ATOM 1303 O LEU A 108 -86.727 4.994 -44.634 1.00 0.00 O ATOM 1304 CB LEU A 108 -84.381 4.923 -42.128 1.00 0.00 C ATOM 1305 CG LEU A 108 -85.444 5.749 -41.313 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -85.113 5.782 -39.805 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -85.583 7.191 -41.847 1.00 0.00 C ATOM 0 H LEU A 108 -82.894 3.509 -43.478 1.00 0.00 H new ATOM 0 HA LEU A 108 -85.708 3.451 -42.970 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -83.882 4.241 -41.439 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -83.624 5.615 -42.496 1.00 0.00 H new ATOM 0 HG LEU A 108 -86.397 5.236 -41.447 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -85.871 6.362 -39.279 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -85.098 4.765 -39.414 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -84.136 6.242 -39.657 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -86.326 7.727 -41.257 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -84.623 7.701 -41.771 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -85.898 7.164 -42.890 1.00 0.00 H new ATOM 1319 N SER A 109 -84.627 5.604 -45.228 1.00 0.00 N ATOM 1320 CA SER A 109 -85.002 6.484 -46.356 1.00 0.00 C ATOM 1321 C SER A 109 -85.673 5.688 -47.511 1.00 0.00 C ATOM 1322 O SER A 109 -86.479 6.244 -48.269 1.00 0.00 O ATOM 1323 CB SER A 109 -83.725 7.217 -46.854 1.00 0.00 C ATOM 1324 OG SER A 109 -84.000 8.176 -47.869 1.00 0.00 O ATOM 0 H SER A 109 -83.619 5.531 -45.092 1.00 0.00 H new ATOM 0 HA SER A 109 -85.738 7.211 -46.012 1.00 0.00 H new ATOM 0 HB2 SER A 109 -83.245 7.714 -46.011 1.00 0.00 H new ATOM 0 HB3 SER A 109 -83.016 6.483 -47.237 1.00 0.00 H new ATOM 0 HG SER A 109 -83.165 8.608 -48.145 1.00 0.00 H new ATOM 1330 N LEU A 110 -85.340 4.385 -47.628 1.00 0.00 N ATOM 1331 CA LEU A 110 -85.843 3.513 -48.710 1.00 0.00 C ATOM 1332 C LEU A 110 -87.267 3.027 -48.370 1.00 0.00 C ATOM 1333 O LEU A 110 -88.163 3.057 -49.226 1.00 0.00 O ATOM 1334 CB LEU A 110 -84.842 2.325 -48.921 1.00 0.00 C ATOM 1335 CG LEU A 110 -84.919 1.499 -50.264 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -86.141 0.557 -50.340 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -84.860 2.434 -51.496 1.00 0.00 C ATOM 0 H LEU A 110 -84.716 3.909 -46.976 1.00 0.00 H new ATOM 0 HA LEU A 110 -85.907 4.066 -49.647 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -83.832 2.725 -48.836 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -84.979 1.627 -48.095 1.00 0.00 H new ATOM 0 HG LEU A 110 -84.041 0.853 -50.271 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -86.129 0.022 -51.289 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -86.100 -0.159 -49.519 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -87.057 1.143 -50.265 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -84.915 1.839 -52.407 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -85.699 3.129 -51.466 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -83.925 2.993 -51.484 1.00 0.00 H new