USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 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 -169:sc=-4.98e-06 (180deg=-0.144) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0989 F(o=-1.2!,f=-0.099) USER MOD Single : A 32 THR OG1 : rot -71:sc= 1.33 USER MOD Single : A 35 GLN : amide:sc= 0.52 K(o=0.52,f=-3!) USER MOD Single : A 38 SER OG : rot -70:sc= 0.267 USER MOD Single : A 41 HIS : no HD1:sc= -0.832 X(o=-0.83,f=-0.76) USER MOD Single : A 45 LYS NZ :NH3+ -150:sc= 0.0112 (180deg=-0.0159) USER MOD Single : A 47 SER OG : rot 164:sc= -0.0253 USER MOD Single : A 48 ASN : amide:sc=-0.00355 X(o=-0.0036,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -75:sc= 0.442 USER MOD Single : A 103 GLN : amide:sc= -0.173 K(o=-0.17,f=-3) USER MOD Single : A 109 SER OG : rot -22:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.193 -2.722 -1.770 1.00 0.00 N ATOM 19 CA MET A 23 -0.430 -3.764 -2.615 1.00 0.00 C ATOM 20 C MET A 23 -1.196 -3.133 -3.803 1.00 0.00 C ATOM 21 O MET A 23 -0.990 -3.518 -4.947 1.00 0.00 O ATOM 22 CB MET A 23 -1.353 -4.715 -1.780 1.00 0.00 C ATOM 23 CG MET A 23 -2.591 -4.069 -1.117 1.00 0.00 C ATOM 24 SD MET A 23 -2.178 -2.842 0.146 1.00 0.00 S ATOM 25 CE MET A 23 -1.494 -3.870 1.446 1.00 0.00 C ATOM 0 HA MET A 23 0.374 -4.376 -3.024 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.696 -5.517 -2.433 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.749 -5.176 -0.998 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.199 -3.595 -1.887 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.201 -4.852 -0.666 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.379 -3.279 2.355 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.165 -4.706 1.640 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.521 -4.250 1.135 1.00 0.00 H new ATOM 35 N LEU A 24 -2.024 -2.120 -3.499 1.00 0.00 N ATOM 36 CA LEU A 24 -2.811 -1.360 -4.492 1.00 0.00 C ATOM 37 C LEU A 24 -1.908 -0.627 -5.515 1.00 0.00 C ATOM 38 O LEU A 24 -2.205 -0.630 -6.721 1.00 0.00 O ATOM 39 CB LEU A 24 -3.792 -0.361 -3.782 1.00 0.00 C ATOM 40 CG LEU A 24 -3.175 0.820 -2.938 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.233 1.889 -2.605 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.471 0.334 -1.644 1.00 0.00 C ATOM 0 H LEU A 24 -2.170 -1.799 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.405 -2.081 -5.054 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.432 0.077 -4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.436 -0.941 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.410 1.271 -3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.773 2.687 -2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.638 2.301 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.038 1.436 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.067 1.191 -1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.191 -0.185 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.660 -0.346 -1.904 1.00 0.00 H new ATOM 54 N LEU A 25 -0.791 -0.035 -5.019 1.00 0.00 N ATOM 55 CA LEU A 25 0.198 0.695 -5.850 1.00 0.00 C ATOM 56 C LEU A 25 0.889 -0.258 -6.840 1.00 0.00 C ATOM 57 O LEU A 25 0.935 0.012 -8.042 1.00 0.00 O ATOM 58 CB LEU A 25 1.281 1.404 -4.962 1.00 0.00 C ATOM 59 CG LEU A 25 0.929 2.810 -4.362 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.555 3.816 -5.470 1.00 0.00 C ATOM 61 CD2 LEU A 25 -0.168 2.736 -3.289 1.00 0.00 C ATOM 0 H LEU A 25 -0.551 -0.051 -4.028 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.348 1.457 -6.407 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.524 0.738 -4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.186 1.512 -5.560 1.00 0.00 H new ATOM 0 HG LEU A 25 1.831 3.170 -3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.317 4.780 -5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.395 3.932 -6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.312 3.447 -6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.372 3.737 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.077 2.322 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.166 2.097 -2.471 1.00 0.00 H new ATOM 73 N ASN A 26 1.407 -1.368 -6.293 1.00 0.00 N ATOM 74 CA ASN A 26 2.240 -2.346 -7.024 1.00 0.00 C ATOM 75 C ASN A 26 1.418 -3.119 -8.059 1.00 0.00 C ATOM 76 O ASN A 26 1.873 -3.302 -9.199 1.00 0.00 O ATOM 77 CB ASN A 26 2.928 -3.327 -6.029 1.00 0.00 C ATOM 78 CG ASN A 26 4.086 -2.687 -5.246 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.846 -1.881 -5.783 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.219 -3.021 -3.974 1.00 0.00 N ATOM 0 H ASN A 26 1.259 -1.619 -5.315 1.00 0.00 H new ATOM 0 HA ASN A 26 3.011 -1.792 -7.560 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.184 -3.700 -5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.304 -4.189 -6.581 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.965 -2.608 -3.414 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.576 -3.691 -3.553 1.00 0.00 H new ATOM 87 N GLN A 27 0.210 -3.560 -7.655 1.00 0.00 N ATOM 88 CA GLN A 27 -0.707 -4.292 -8.541 1.00 0.00 C ATOM 89 C GLN A 27 -1.172 -3.409 -9.694 1.00 0.00 C ATOM 90 O GLN A 27 -1.141 -3.856 -10.848 1.00 0.00 O ATOM 91 CB GLN A 27 -1.923 -4.848 -7.786 1.00 0.00 C ATOM 92 CG GLN A 27 -1.594 -5.971 -6.776 1.00 0.00 C ATOM 93 CD GLN A 27 -2.795 -6.835 -6.424 1.00 0.00 C ATOM 94 OE1 GLN A 27 -3.627 -7.126 -7.423 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -2.949 -7.286 -5.287 1.00 0.00 N flip ATOM 0 H GLN A 27 -0.152 -3.419 -6.712 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.147 -5.138 -8.941 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.409 -4.030 -7.254 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.642 -5.229 -8.512 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.809 -6.604 -7.190 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.196 -5.525 -5.864 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.291 -7.041 -4.547 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.735 -7.905 -5.086 1.00 0.00 H new ATOM 104 N LEU A 28 -1.591 -2.149 -9.385 1.00 0.00 N ATOM 105 CA LEU A 28 -2.040 -1.213 -10.426 1.00 0.00 C ATOM 106 C LEU A 28 -0.905 -0.924 -11.415 1.00 0.00 C ATOM 107 O LEU A 28 -1.112 -0.988 -12.620 1.00 0.00 O ATOM 108 CB LEU A 28 -2.562 0.113 -9.838 1.00 0.00 C ATOM 109 CG LEU A 28 -3.313 1.020 -10.868 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.691 0.435 -11.236 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.425 2.457 -10.367 1.00 0.00 C ATOM 0 H LEU A 28 -1.623 -1.774 -8.437 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.868 -1.695 -10.946 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.234 -0.110 -9.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.721 0.670 -9.425 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.718 1.041 -11.781 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.185 1.091 -11.953 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.561 -0.553 -11.677 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.303 0.353 -10.338 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.952 3.060 -11.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.976 2.473 -9.427 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.427 2.866 -10.210 1.00 0.00 H new ATOM 123 N ARG A 29 0.303 -0.652 -10.880 1.00 0.00 N ATOM 124 CA ARG A 29 1.513 -0.364 -11.683 1.00 0.00 C ATOM 125 C ARG A 29 1.851 -1.523 -12.634 1.00 0.00 C ATOM 126 O ARG A 29 2.300 -1.298 -13.757 1.00 0.00 O ATOM 127 CB ARG A 29 2.707 -0.087 -10.731 1.00 0.00 C ATOM 128 CG ARG A 29 4.066 0.177 -11.421 1.00 0.00 C ATOM 129 CD ARG A 29 5.158 0.587 -10.425 1.00 0.00 C ATOM 130 NE ARG A 29 6.467 0.733 -11.085 1.00 0.00 N ATOM 131 CZ ARG A 29 7.658 0.715 -10.456 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.741 0.579 -9.132 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.768 0.839 -11.163 1.00 0.00 N ATOM 0 H ARG A 29 0.469 -0.625 -9.874 1.00 0.00 H new ATOM 0 HA ARG A 29 1.317 0.515 -12.296 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.461 0.775 -10.111 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.820 -0.940 -10.061 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.381 -0.721 -11.952 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.945 0.962 -12.167 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.883 1.528 -9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.230 -0.160 -9.635 1.00 0.00 H new ATOM 0 HE ARG A 29 6.472 0.857 -12.097 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.892 0.486 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.654 0.568 -8.677 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.718 0.947 -12.176 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.674 0.827 -10.696 1.00 0.00 H new ATOM 147 N GLU A 30 1.631 -2.756 -12.161 1.00 0.00 N ATOM 148 CA GLU A 30 1.901 -3.971 -12.939 1.00 0.00 C ATOM 149 C GLU A 30 0.881 -4.130 -14.095 1.00 0.00 C ATOM 150 O GLU A 30 1.268 -4.386 -15.240 1.00 0.00 O ATOM 151 CB GLU A 30 1.882 -5.205 -11.998 1.00 0.00 C ATOM 152 CG GLU A 30 2.292 -6.532 -12.665 1.00 0.00 C ATOM 153 CD GLU A 30 2.272 -7.717 -11.688 1.00 0.00 C ATOM 154 OE1 GLU A 30 1.180 -8.277 -11.446 1.00 0.00 O ATOM 155 OE2 GLU A 30 3.337 -8.081 -11.139 1.00 0.00 O ATOM 0 H GLU A 30 1.261 -2.939 -11.228 1.00 0.00 H new ATOM 0 HA GLU A 30 2.890 -3.890 -13.391 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.551 -5.015 -11.159 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.878 -5.316 -11.587 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.618 -6.740 -13.496 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.293 -6.429 -13.085 1.00 0.00 H new ATOM 162 N ILE A 31 -0.420 -3.923 -13.784 1.00 0.00 N ATOM 163 CA ILE A 31 -1.538 -4.187 -14.736 1.00 0.00 C ATOM 164 C ILE A 31 -1.782 -3.012 -15.720 1.00 0.00 C ATOM 165 O ILE A 31 -2.408 -3.203 -16.770 1.00 0.00 O ATOM 166 CB ILE A 31 -2.872 -4.558 -13.969 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.435 -3.346 -13.156 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.643 -5.791 -13.053 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.683 -3.638 -12.329 1.00 0.00 C ATOM 0 H ILE A 31 -0.728 -3.572 -12.877 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.231 -5.044 -15.335 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.624 -4.815 -14.715 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.654 -2.983 -12.488 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.661 -2.537 -13.851 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.569 -6.034 -12.532 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.333 -6.642 -13.659 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.866 -5.563 -12.324 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.992 -2.734 -11.805 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.487 -3.968 -12.987 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.464 -4.421 -11.603 1.00 0.00 H new ATOM 181 N THR A 32 -1.302 -1.802 -15.374 1.00 0.00 N ATOM 182 CA THR A 32 -1.401 -0.604 -16.250 1.00 0.00 C ATOM 183 C THR A 32 -0.080 -0.385 -16.996 1.00 0.00 C ATOM 184 O THR A 32 -0.068 -0.052 -18.187 1.00 0.00 O ATOM 185 CB THR A 32 -1.758 0.694 -15.444 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.736 0.981 -14.466 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.127 0.573 -14.749 1.00 0.00 C ATOM 0 H THR A 32 -0.836 -1.621 -14.485 1.00 0.00 H new ATOM 0 HA THR A 32 -2.207 -0.793 -16.959 1.00 0.00 H new ATOM 0 HB THR A 32 -1.812 1.515 -16.159 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.782 0.322 -13.742 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.339 1.491 -14.201 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.902 0.410 -15.498 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.110 -0.268 -14.056 1.00 0.00 H new ATOM 195 N GLY A 33 1.027 -0.589 -16.267 1.00 0.00 N ATOM 196 CA GLY A 33 2.385 -0.408 -16.795 1.00 0.00 C ATOM 197 C GLY A 33 2.984 0.934 -16.391 1.00 0.00 C ATOM 198 O GLY A 33 4.153 1.203 -16.685 1.00 0.00 O ATOM 0 H GLY A 33 1.004 -0.885 -15.291 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.024 -1.213 -16.433 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.363 -0.482 -17.882 1.00 0.00 H new ATOM 202 N ILE A 34 2.177 1.764 -15.687 1.00 0.00 N ATOM 203 CA ILE A 34 2.529 3.157 -15.356 1.00 0.00 C ATOM 204 C ILE A 34 3.522 3.211 -14.183 1.00 0.00 C ATOM 205 O ILE A 34 3.190 2.844 -13.055 1.00 0.00 O ATOM 206 CB ILE A 34 1.242 4.011 -15.040 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.266 3.944 -16.255 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.602 5.481 -14.681 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.042 4.683 -16.080 1.00 0.00 C ATOM 0 H ILE A 34 1.263 1.481 -15.334 1.00 0.00 H new ATOM 0 HA ILE A 34 3.013 3.592 -16.230 1.00 0.00 H new ATOM 0 HB ILE A 34 0.748 3.589 -14.164 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.776 4.345 -17.131 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.047 2.897 -16.465 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.689 6.038 -14.470 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.246 5.494 -13.802 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.123 5.943 -15.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.646 4.573 -16.981 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.582 4.270 -15.228 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.842 5.740 -15.904 1.00 0.00 H new ATOM 221 N GLN A 35 4.744 3.681 -14.490 1.00 0.00 N ATOM 222 CA GLN A 35 5.853 3.791 -13.523 1.00 0.00 C ATOM 223 C GLN A 35 5.733 5.063 -12.660 1.00 0.00 C ATOM 224 O GLN A 35 6.402 5.177 -11.634 1.00 0.00 O ATOM 225 CB GLN A 35 7.215 3.771 -14.272 1.00 0.00 C ATOM 226 CG GLN A 35 7.422 2.564 -15.215 1.00 0.00 C ATOM 227 CD GLN A 35 7.332 1.210 -14.506 1.00 0.00 C ATOM 228 OE1 GLN A 35 8.328 0.683 -14.016 1.00 0.00 O ATOM 229 NE2 GLN A 35 6.142 0.633 -14.445 1.00 0.00 N ATOM 0 H GLN A 35 4.993 3.999 -15.427 1.00 0.00 H new ATOM 0 HA GLN A 35 5.799 2.934 -12.852 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.306 4.688 -14.854 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.018 3.780 -13.535 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.674 2.600 -16.007 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.398 2.650 -15.693 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.331 1.092 -14.860 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.036 -0.270 -13.983 1.00 0.00 H new ATOM 238 N ASP A 36 4.891 6.016 -13.095 1.00 0.00 N ATOM 239 CA ASP A 36 4.619 7.254 -12.348 1.00 0.00 C ATOM 240 C ASP A 36 3.650 6.945 -11.182 1.00 0.00 C ATOM 241 O ASP A 36 2.486 6.597 -11.431 1.00 0.00 O ATOM 242 CB ASP A 36 4.025 8.335 -13.288 1.00 0.00 C ATOM 243 CG ASP A 36 3.606 9.620 -12.543 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.487 10.324 -11.997 1.00 0.00 O ATOM 245 OD2 ASP A 36 2.405 9.927 -12.486 1.00 0.00 O ATOM 0 H ASP A 36 4.380 5.949 -13.975 1.00 0.00 H new ATOM 0 HA ASP A 36 5.552 7.643 -11.940 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.761 8.588 -14.052 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.158 7.923 -13.805 1.00 0.00 H new ATOM 250 N PRO A 37 4.106 7.079 -9.889 1.00 0.00 N ATOM 251 CA PRO A 37 3.284 6.726 -8.708 1.00 0.00 C ATOM 252 C PRO A 37 2.130 7.723 -8.448 1.00 0.00 C ATOM 253 O PRO A 37 1.193 7.397 -7.716 1.00 0.00 O ATOM 254 CB PRO A 37 4.314 6.695 -7.551 1.00 0.00 C ATOM 255 CG PRO A 37 5.380 7.670 -7.969 1.00 0.00 C ATOM 256 CD PRO A 37 5.449 7.594 -9.486 1.00 0.00 C ATOM 0 HA PRO A 37 2.763 5.777 -8.837 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.857 6.987 -6.605 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.724 5.695 -7.411 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.135 8.680 -7.640 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.340 7.413 -7.522 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.649 8.572 -9.925 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.246 6.928 -9.815 1.00 0.00 H new ATOM 264 N SER A 38 2.203 8.919 -9.077 1.00 0.00 N ATOM 265 CA SER A 38 1.162 9.945 -8.945 1.00 0.00 C ATOM 266 C SER A 38 -0.129 9.457 -9.605 1.00 0.00 C ATOM 267 O SER A 38 -1.165 9.438 -8.961 1.00 0.00 O ATOM 268 CB SER A 38 1.635 11.283 -9.557 1.00 0.00 C ATOM 269 OG SER A 38 0.720 12.332 -9.297 1.00 0.00 O ATOM 0 H SER A 38 2.978 9.190 -9.682 1.00 0.00 H new ATOM 0 HA SER A 38 0.964 10.121 -7.888 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.612 11.544 -9.150 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.759 11.167 -10.634 1.00 0.00 H new ATOM 0 HG SER A 38 -0.100 12.186 -9.813 1.00 0.00 H new ATOM 275 N PHE A 39 -0.016 8.994 -10.874 1.00 0.00 N ATOM 276 CA PHE A 39 -1.142 8.417 -11.643 1.00 0.00 C ATOM 277 C PHE A 39 -1.802 7.246 -10.900 1.00 0.00 C ATOM 278 O PHE A 39 -3.014 7.059 -11.001 1.00 0.00 O ATOM 279 CB PHE A 39 -0.662 7.945 -13.054 1.00 0.00 C ATOM 280 CG PHE A 39 -0.745 8.991 -14.176 1.00 0.00 C ATOM 281 CD1 PHE A 39 -0.432 10.336 -13.954 1.00 0.00 C ATOM 282 CD2 PHE A 39 -1.152 8.617 -15.467 1.00 0.00 C ATOM 283 CE1 PHE A 39 -0.514 11.268 -14.977 1.00 0.00 C ATOM 284 CE2 PHE A 39 -1.234 9.550 -16.486 1.00 0.00 C ATOM 285 CZ PHE A 39 -0.917 10.874 -16.241 1.00 0.00 C ATOM 0 H PHE A 39 0.862 9.011 -11.393 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.886 9.204 -11.760 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.372 7.610 -12.971 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.255 7.079 -13.347 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.121 10.654 -12.970 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.405 7.586 -15.668 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.263 12.301 -14.788 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.546 9.244 -17.474 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.984 11.601 -17.037 1.00 0.00 H new ATOM 295 N LEU A 40 -0.981 6.469 -10.171 1.00 0.00 N ATOM 296 CA LEU A 40 -1.445 5.292 -9.427 1.00 0.00 C ATOM 297 C LEU A 40 -2.338 5.719 -8.249 1.00 0.00 C ATOM 298 O LEU A 40 -3.484 5.260 -8.121 1.00 0.00 O ATOM 299 CB LEU A 40 -0.236 4.447 -8.941 1.00 0.00 C ATOM 300 CG LEU A 40 0.815 4.047 -10.029 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.967 3.225 -9.415 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.166 3.303 -11.222 1.00 0.00 C ATOM 0 H LEU A 40 0.020 6.642 -10.083 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.043 4.669 -10.092 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.278 5.005 -8.158 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.619 3.535 -8.484 1.00 0.00 H new ATOM 0 HG LEU A 40 1.235 4.972 -10.423 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.682 2.961 -10.195 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.468 3.817 -8.649 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.567 2.315 -8.967 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.934 3.046 -11.951 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.315 2.392 -10.865 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.578 3.947 -11.691 1.00 0.00 H new ATOM 314 N HIS A 41 -1.799 6.624 -7.407 1.00 0.00 N ATOM 315 CA HIS A 41 -2.543 7.222 -6.276 1.00 0.00 C ATOM 316 C HIS A 41 -3.807 7.959 -6.751 1.00 0.00 C ATOM 317 O HIS A 41 -4.831 7.898 -6.080 1.00 0.00 O ATOM 318 CB HIS A 41 -1.647 8.208 -5.466 1.00 0.00 C ATOM 319 CG HIS A 41 -0.641 7.553 -4.547 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.986 7.005 -3.329 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.698 7.373 -4.661 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.094 6.516 -2.743 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.124 6.731 -3.527 1.00 0.00 N ATOM 0 H HIS A 41 -0.840 6.961 -7.490 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.841 6.396 -5.630 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.112 8.848 -6.167 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.292 8.855 -4.871 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.316 7.679 -5.492 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.123 6.023 -1.782 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.087 6.463 -3.325 1.00 0.00 H new ATOM 332 N GLU A 42 -3.718 8.650 -7.905 1.00 0.00 N ATOM 333 CA GLU A 42 -4.827 9.460 -8.445 1.00 0.00 C ATOM 334 C GLU A 42 -5.925 8.586 -9.054 1.00 0.00 C ATOM 335 O GLU A 42 -7.100 8.979 -9.072 1.00 0.00 O ATOM 336 CB GLU A 42 -4.311 10.472 -9.486 1.00 0.00 C ATOM 337 CG GLU A 42 -3.441 11.585 -8.882 1.00 0.00 C ATOM 338 CD GLU A 42 -3.113 12.690 -9.886 1.00 0.00 C ATOM 339 OE1 GLU A 42 -3.956 13.608 -10.048 1.00 0.00 O ATOM 340 OE2 GLU A 42 -2.041 12.633 -10.541 1.00 0.00 O ATOM 0 H GLU A 42 -2.880 8.662 -8.486 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.262 10.007 -7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.733 9.940 -10.242 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.163 10.924 -9.995 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.957 12.020 -8.026 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.513 11.152 -8.508 1.00 0.00 H new ATOM 347 N ALA A 43 -5.533 7.412 -9.565 1.00 0.00 N ATOM 348 CA ALA A 43 -6.480 6.414 -10.063 1.00 0.00 C ATOM 349 C ALA A 43 -7.262 5.812 -8.895 1.00 0.00 C ATOM 350 O ALA A 43 -8.472 5.612 -8.988 1.00 0.00 O ATOM 351 CB ALA A 43 -5.741 5.327 -10.840 1.00 0.00 C ATOM 0 H ALA A 43 -4.556 7.131 -9.643 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.185 6.896 -10.740 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.457 4.590 -11.205 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.218 5.775 -11.685 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.020 4.838 -10.185 1.00 0.00 H new ATOM 357 N LEU A 44 -6.538 5.565 -7.777 1.00 0.00 N ATOM 358 CA LEU A 44 -7.106 4.993 -6.533 1.00 0.00 C ATOM 359 C LEU A 44 -7.900 6.078 -5.763 1.00 0.00 C ATOM 360 O LEU A 44 -8.795 5.772 -4.980 1.00 0.00 O ATOM 361 CB LEU A 44 -5.973 4.344 -5.656 1.00 0.00 C ATOM 362 CG LEU A 44 -5.635 2.829 -5.948 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.793 1.903 -5.533 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.262 2.601 -7.411 1.00 0.00 C ATOM 0 H LEU A 44 -5.538 5.758 -7.713 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.805 4.196 -6.788 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.062 4.928 -5.789 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.259 4.434 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.765 2.578 -5.341 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.526 0.868 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.983 2.014 -4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.690 2.170 -6.091 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.037 1.546 -7.569 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.096 2.894 -8.049 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.386 3.200 -7.661 1.00 0.00 H new ATOM 376 N LYS A 45 -7.556 7.343 -6.027 1.00 0.00 N ATOM 377 CA LYS A 45 -8.225 8.532 -5.471 1.00 0.00 C ATOM 378 C LYS A 45 -9.627 8.693 -6.080 1.00 0.00 C ATOM 379 O LYS A 45 -10.630 8.737 -5.355 1.00 0.00 O ATOM 380 CB LYS A 45 -7.358 9.765 -5.809 1.00 0.00 C ATOM 381 CG LYS A 45 -7.942 11.153 -5.473 1.00 0.00 C ATOM 382 CD LYS A 45 -7.209 12.270 -6.256 1.00 0.00 C ATOM 383 CE LYS A 45 -7.488 12.215 -7.773 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.746 13.263 -8.538 1.00 0.00 N ATOM 0 H LYS A 45 -6.784 7.578 -6.650 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.337 8.428 -4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.407 9.663 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.138 9.741 -6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.005 11.172 -5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.855 11.338 -4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.517 13.241 -5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.136 12.184 -6.085 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.212 11.231 -8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.558 12.335 -7.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.294 13.532 -9.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.606 14.099 -7.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.821 12.889 -8.832 1.00 0.00 H new ATOM 398 N ALA A 46 -9.667 8.766 -7.426 1.00 0.00 N ATOM 399 CA ALA A 46 -10.900 8.997 -8.203 1.00 0.00 C ATOM 400 C ALA A 46 -11.857 7.800 -8.089 1.00 0.00 C ATOM 401 O ALA A 46 -13.080 7.962 -8.148 1.00 0.00 O ATOM 402 CB ALA A 46 -10.545 9.288 -9.675 1.00 0.00 C ATOM 0 H ALA A 46 -8.836 8.665 -8.009 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.415 9.865 -7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.460 9.458 -10.243 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.915 10.176 -9.729 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.009 8.437 -10.095 1.00 0.00 H new ATOM 408 N SER A 47 -11.277 6.599 -7.903 1.00 0.00 N ATOM 409 CA SER A 47 -12.033 5.352 -7.724 1.00 0.00 C ATOM 410 C SER A 47 -12.464 5.142 -6.260 1.00 0.00 C ATOM 411 O SER A 47 -13.162 4.169 -5.962 1.00 0.00 O ATOM 412 CB SER A 47 -11.165 4.179 -8.174 1.00 0.00 C ATOM 413 OG SER A 47 -10.034 4.016 -7.342 1.00 0.00 O ATOM 0 H SER A 47 -10.266 6.470 -7.873 1.00 0.00 H new ATOM 0 HA SER A 47 -12.939 5.415 -8.326 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.757 3.264 -8.166 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.840 4.340 -9.202 1.00 0.00 H new ATOM 0 HG SER A 47 -9.649 3.126 -7.484 1.00 0.00 H new ATOM 419 N ASN A 48 -11.996 6.038 -5.361 1.00 0.00 N ATOM 420 CA ASN A 48 -12.319 6.042 -3.914 1.00 0.00 C ATOM 421 C ASN A 48 -11.664 4.854 -3.170 1.00 0.00 C ATOM 422 O ASN A 48 -11.992 4.586 -2.008 1.00 0.00 O ATOM 423 CB ASN A 48 -13.858 6.091 -3.655 1.00 0.00 C ATOM 424 CG ASN A 48 -14.541 7.264 -4.353 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.630 8.361 -3.814 1.00 0.00 O ATOM 426 ND2 ASN A 48 -15.024 7.050 -5.568 1.00 0.00 N ATOM 0 H ASN A 48 -11.368 6.797 -5.627 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.892 6.958 -3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.309 5.159 -3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.039 6.158 -2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.482 7.807 -6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.938 6.128 -5.996 1.00 0.00 H new ATOM 433 N GLY A 49 -10.707 4.181 -3.842 1.00 0.00 N ATOM 434 CA GLY A 49 -10.001 3.026 -3.290 1.00 0.00 C ATOM 435 C GLY A 49 -10.465 1.727 -3.925 1.00 0.00 C ATOM 436 O GLY A 49 -10.665 0.722 -3.228 1.00 0.00 O ATOM 0 H GLY A 49 -10.408 4.431 -4.785 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.929 3.145 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.162 2.982 -2.213 1.00 0.00 H new ATOM 440 N ASP A 50 -10.638 1.746 -5.264 1.00 0.00 N ATOM 441 CA ASP A 50 -11.077 0.574 -6.045 1.00 0.00 C ATOM 442 C ASP A 50 -10.164 0.408 -7.272 1.00 0.00 C ATOM 443 O ASP A 50 -10.161 1.253 -8.168 1.00 0.00 O ATOM 444 CB ASP A 50 -12.556 0.730 -6.480 1.00 0.00 C ATOM 445 CG ASP A 50 -13.106 -0.553 -7.118 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.572 -1.442 -6.376 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.048 -0.699 -8.349 1.00 0.00 O ATOM 0 H ASP A 50 -10.476 2.577 -5.833 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.005 -0.318 -5.423 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.163 0.993 -5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.640 1.553 -7.190 1.00 0.00 H new ATOM 452 N ILE A 51 -9.416 -0.704 -7.321 1.00 0.00 N ATOM 453 CA ILE A 51 -8.365 -0.919 -8.334 1.00 0.00 C ATOM 454 C ILE A 51 -8.952 -1.243 -9.742 1.00 0.00 C ATOM 455 O ILE A 51 -8.275 -1.038 -10.756 1.00 0.00 O ATOM 456 CB ILE A 51 -7.351 -2.023 -7.850 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.060 -2.028 -8.728 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.008 -3.426 -7.803 1.00 0.00 C ATOM 459 CD1 ILE A 51 -4.898 -2.793 -8.134 1.00 0.00 C ATOM 0 H ILE A 51 -9.519 -1.478 -6.664 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.819 0.018 -8.446 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.059 -1.771 -6.831 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.300 -2.456 -9.701 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.750 -0.997 -8.900 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.276 -4.159 -7.464 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.851 -3.410 -7.113 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.359 -3.697 -8.799 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.045 -2.743 -8.811 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.626 -2.354 -7.174 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.185 -3.834 -7.988 1.00 0.00 H new ATOM 471 N THR A 52 -10.219 -1.713 -9.788 1.00 0.00 N ATOM 472 CA THR A 52 -10.924 -2.023 -11.053 1.00 0.00 C ATOM 473 C THR A 52 -11.320 -0.719 -11.784 1.00 0.00 C ATOM 474 O THR A 52 -11.047 -0.551 -12.988 1.00 0.00 O ATOM 475 CB THR A 52 -12.188 -2.908 -10.790 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.798 -4.117 -10.111 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.938 -3.257 -12.096 1.00 0.00 C ATOM 0 H THR A 52 -10.779 -1.887 -8.954 1.00 0.00 H new ATOM 0 HA THR A 52 -10.243 -2.588 -11.690 1.00 0.00 H new ATOM 0 HB THR A 52 -12.872 -2.332 -10.166 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.590 -4.669 -9.945 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.807 -3.872 -11.863 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.263 -2.339 -12.585 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.273 -3.807 -12.762 1.00 0.00 H new ATOM 485 N GLN A 53 -11.957 0.201 -11.034 1.00 0.00 N ATOM 486 CA GLN A 53 -12.268 1.556 -11.522 1.00 0.00 C ATOM 487 C GLN A 53 -10.970 2.286 -11.890 1.00 0.00 C ATOM 488 O GLN A 53 -10.916 2.957 -12.906 1.00 0.00 O ATOM 489 CB GLN A 53 -13.045 2.368 -10.449 1.00 0.00 C ATOM 490 CG GLN A 53 -14.500 1.934 -10.200 1.00 0.00 C ATOM 491 CD GLN A 53 -15.447 2.277 -11.354 1.00 0.00 C ATOM 492 OE1 GLN A 53 -16.011 3.374 -11.410 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.638 1.346 -12.273 1.00 0.00 N ATOM 0 H GLN A 53 -12.268 0.026 -10.079 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.898 1.467 -12.407 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.501 2.302 -9.507 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.045 3.417 -10.745 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.525 0.858 -10.028 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.862 2.411 -9.289 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -15.157 0.450 -12.198 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -16.266 1.524 -13.057 1.00 0.00 H new ATOM 502 N ALA A 54 -9.933 2.096 -11.051 1.00 0.00 N ATOM 503 CA ALA A 54 -8.620 2.743 -11.207 1.00 0.00 C ATOM 504 C ALA A 54 -7.959 2.406 -12.561 1.00 0.00 C ATOM 505 O ALA A 54 -7.571 3.316 -13.309 1.00 0.00 O ATOM 506 CB ALA A 54 -7.712 2.336 -10.044 1.00 0.00 C ATOM 0 H ALA A 54 -9.986 1.482 -10.238 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.771 3.822 -11.194 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.739 2.814 -10.158 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.163 2.650 -9.103 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.586 1.253 -10.042 1.00 0.00 H new ATOM 512 N VAL A 55 -7.846 1.088 -12.874 1.00 0.00 N ATOM 513 CA VAL A 55 -7.245 0.619 -14.140 1.00 0.00 C ATOM 514 C VAL A 55 -8.098 1.073 -15.342 1.00 0.00 C ATOM 515 O VAL A 55 -7.545 1.437 -16.375 1.00 0.00 O ATOM 516 CB VAL A 55 -7.010 -0.952 -14.166 1.00 0.00 C ATOM 517 CG1 VAL A 55 -8.321 -1.756 -14.017 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.225 -1.393 -15.429 1.00 0.00 C ATOM 0 H VAL A 55 -8.165 0.336 -12.263 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.259 1.077 -14.214 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.400 -1.181 -13.293 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.098 -2.823 -14.042 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.795 -1.506 -13.068 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.996 -1.507 -14.836 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.084 -2.474 -15.411 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.786 -1.115 -16.321 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.253 -0.900 -15.444 1.00 0.00 H new ATOM 528 N SER A 56 -9.438 1.090 -15.161 1.00 0.00 N ATOM 529 CA SER A 56 -10.385 1.562 -16.190 1.00 0.00 C ATOM 530 C SER A 56 -10.165 3.067 -16.511 1.00 0.00 C ATOM 531 O SER A 56 -10.177 3.476 -17.683 1.00 0.00 O ATOM 532 CB SER A 56 -11.840 1.306 -15.720 1.00 0.00 C ATOM 533 OG SER A 56 -12.782 1.673 -16.712 1.00 0.00 O ATOM 0 H SER A 56 -9.889 0.778 -14.301 1.00 0.00 H new ATOM 0 HA SER A 56 -10.205 1.003 -17.108 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.963 0.251 -15.474 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.033 1.871 -14.808 1.00 0.00 H new ATOM 0 HG SER A 56 -13.688 1.497 -16.383 1.00 0.00 H new ATOM 539 N LEU A 57 -9.920 3.867 -15.453 1.00 0.00 N ATOM 540 CA LEU A 57 -9.730 5.332 -15.558 1.00 0.00 C ATOM 541 C LEU A 57 -8.330 5.687 -16.102 1.00 0.00 C ATOM 542 O LEU A 57 -8.130 6.795 -16.613 1.00 0.00 O ATOM 543 CB LEU A 57 -9.976 6.000 -14.170 1.00 0.00 C ATOM 544 CG LEU A 57 -11.446 5.914 -13.623 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.554 6.421 -12.167 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.441 6.657 -14.543 1.00 0.00 C ATOM 0 H LEU A 57 -9.848 3.516 -14.498 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.458 5.720 -16.271 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.309 5.538 -13.442 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.694 7.051 -14.238 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.718 4.858 -13.621 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.588 6.343 -11.830 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.916 5.816 -11.523 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.234 7.462 -12.120 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.447 6.575 -14.132 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.160 7.708 -14.609 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.418 6.212 -15.538 1.00 0.00 H new ATOM 558 N LEU A 58 -7.358 4.762 -15.961 1.00 0.00 N ATOM 559 CA LEU A 58 -6.016 4.918 -16.568 1.00 0.00 C ATOM 560 C LEU A 58 -5.991 4.414 -18.018 1.00 0.00 C ATOM 561 O LEU A 58 -5.216 4.923 -18.835 1.00 0.00 O ATOM 562 CB LEU A 58 -4.937 4.205 -15.717 1.00 0.00 C ATOM 563 CG LEU A 58 -4.664 4.836 -14.311 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.598 4.051 -13.526 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.277 6.334 -14.412 1.00 0.00 C ATOM 0 H LEU A 58 -7.476 3.898 -15.432 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.786 5.983 -16.586 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.236 3.166 -15.578 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.003 4.195 -16.279 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.601 4.771 -13.758 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.439 4.523 -12.556 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.936 3.025 -13.379 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.663 4.048 -14.086 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.097 6.731 -13.413 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.373 6.437 -15.012 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.089 6.889 -14.882 1.00 0.00 H new ATOM 577 N THR A 59 -6.844 3.424 -18.346 1.00 0.00 N ATOM 578 CA THR A 59 -6.999 2.935 -19.735 1.00 0.00 C ATOM 579 C THR A 59 -7.987 3.820 -20.527 1.00 0.00 C ATOM 580 O THR A 59 -8.411 3.453 -21.626 1.00 0.00 O ATOM 581 CB THR A 59 -7.435 1.428 -19.783 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.650 1.219 -19.048 1.00 0.00 O ATOM 583 CG2 THR A 59 -6.336 0.495 -19.237 1.00 0.00 C ATOM 0 H THR A 59 -7.438 2.945 -17.669 1.00 0.00 H new ATOM 0 HA THR A 59 -6.021 3.004 -20.210 1.00 0.00 H new ATOM 0 HB THR A 59 -7.604 1.183 -20.832 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.459 1.243 -18.087 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.678 -0.539 -19.288 1.00 0.00 H new ATOM 0 HG22 THR A 59 -5.432 0.608 -19.836 1.00 0.00 H new ATOM 0 HG23 THR A 59 -6.120 0.755 -18.201 1.00 0.00 H new ATOM 1203 N ASP A 101 22.673 15.399 -8.224 1.00 0.00 N ATOM 1204 CA ASP A 101 24.082 15.511 -7.805 1.00 0.00 C ATOM 1205 C ASP A 101 24.796 14.164 -7.957 1.00 0.00 C ATOM 1206 O ASP A 101 25.686 14.012 -8.802 1.00 0.00 O ATOM 1207 CB ASP A 101 24.149 16.006 -6.327 1.00 0.00 C ATOM 1208 CG ASP A 101 25.556 15.916 -5.703 1.00 0.00 C ATOM 1209 OD1 ASP A 101 26.430 16.730 -6.052 1.00 0.00 O ATOM 1210 OD2 ASP A 101 25.792 15.023 -4.855 1.00 0.00 O ATOM 0 HA ASP A 101 24.588 16.234 -8.444 1.00 0.00 H new ATOM 0 HB2 ASP A 101 23.809 17.041 -6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 101 23.457 15.418 -5.725 1.00 0.00 H new ATOM 1215 N LEU A 102 24.369 13.182 -7.147 1.00 0.00 N ATOM 1216 CA LEU A 102 24.974 11.843 -7.141 1.00 0.00 C ATOM 1217 C LEU A 102 24.610 11.053 -8.413 1.00 0.00 C ATOM 1218 O LEU A 102 25.343 10.150 -8.788 1.00 0.00 O ATOM 1219 CB LEU A 102 24.693 11.050 -5.805 1.00 0.00 C ATOM 1220 CG LEU A 102 23.226 10.604 -5.403 1.00 0.00 C ATOM 1221 CD1 LEU A 102 22.222 11.773 -5.396 1.00 0.00 C ATOM 1222 CD2 LEU A 102 22.704 9.405 -6.236 1.00 0.00 C ATOM 0 H LEU A 102 23.602 13.293 -6.484 1.00 0.00 H new ATOM 0 HA LEU A 102 26.055 11.979 -7.163 1.00 0.00 H new ATOM 0 HB2 LEU A 102 25.302 10.146 -5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 102 25.074 11.661 -4.987 1.00 0.00 H new ATOM 0 HG LEU A 102 23.308 10.255 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 102 21.236 11.404 -5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 102 22.547 12.527 -4.679 1.00 0.00 H new ATOM 0 HD13 LEU A 102 22.172 12.216 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 102 21.695 9.149 -5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 102 22.689 9.675 -7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 102 23.361 8.547 -6.090 1.00 0.00 H new ATOM 1234 N GLN A 103 23.481 11.408 -9.080 1.00 0.00 N ATOM 1235 CA GLN A 103 23.120 10.826 -10.395 1.00 0.00 C ATOM 1236 C GLN A 103 24.180 11.199 -11.441 1.00 0.00 C ATOM 1237 O GLN A 103 24.689 10.327 -12.150 1.00 0.00 O ATOM 1238 CB GLN A 103 21.711 11.296 -10.871 1.00 0.00 C ATOM 1239 CG GLN A 103 20.510 10.571 -10.219 1.00 0.00 C ATOM 1240 CD GLN A 103 20.332 10.847 -8.724 1.00 0.00 C ATOM 1241 OE1 GLN A 103 20.675 11.920 -8.230 1.00 0.00 O ATOM 1242 NE2 GLN A 103 19.790 9.885 -7.989 1.00 0.00 N ATOM 0 H GLN A 103 22.810 12.091 -8.729 1.00 0.00 H new ATOM 0 HA GLN A 103 23.085 9.743 -10.280 1.00 0.00 H new ATOM 0 HB2 GLN A 103 21.618 12.364 -10.674 1.00 0.00 H new ATOM 0 HB3 GLN A 103 21.649 11.164 -11.951 1.00 0.00 H new ATOM 0 HG2 GLN A 103 19.599 10.865 -10.740 1.00 0.00 H new ATOM 0 HG3 GLN A 103 20.628 9.497 -10.365 1.00 0.00 H new ATOM 0 HE21 GLN A 103 19.514 9.005 -8.424 1.00 0.00 H new ATOM 0 HE22 GLN A 103 19.649 10.026 -6.989 1.00 0.00 H new ATOM 1251 N ALA A 104 24.520 12.503 -11.500 1.00 0.00 N ATOM 1252 CA ALA A 104 25.526 13.032 -12.438 1.00 0.00 C ATOM 1253 C ALA A 104 26.934 12.508 -12.106 1.00 0.00 C ATOM 1254 O ALA A 104 27.713 12.217 -13.013 1.00 0.00 O ATOM 1255 CB ALA A 104 25.518 14.567 -12.428 1.00 0.00 C ATOM 0 H ALA A 104 24.105 13.216 -10.900 1.00 0.00 H new ATOM 0 HA ALA A 104 25.262 12.683 -13.436 1.00 0.00 H new ATOM 0 HB1 ALA A 104 26.267 14.939 -13.127 1.00 0.00 H new ATOM 0 HB2 ALA A 104 24.533 14.928 -12.726 1.00 0.00 H new ATOM 0 HB3 ALA A 104 25.748 14.926 -11.425 1.00 0.00 H new ATOM 1261 N ALA A 105 27.231 12.397 -10.795 1.00 0.00 N ATOM 1262 CA ALA A 105 28.538 11.952 -10.287 1.00 0.00 C ATOM 1263 C ALA A 105 28.815 10.486 -10.657 1.00 0.00 C ATOM 1264 O ALA A 105 29.882 10.167 -11.192 1.00 0.00 O ATOM 1265 CB ALA A 105 28.604 12.161 -8.764 1.00 0.00 C ATOM 0 H ALA A 105 26.563 12.616 -10.056 1.00 0.00 H new ATOM 0 HA ALA A 105 29.315 12.554 -10.759 1.00 0.00 H new ATOM 0 HB1 ALA A 105 29.574 11.830 -8.393 1.00 0.00 H new ATOM 0 HB2 ALA A 105 28.470 13.218 -8.536 1.00 0.00 H new ATOM 0 HB3 ALA A 105 27.815 11.583 -8.283 1.00 0.00 H new ATOM 1271 N ILE A 106 27.828 9.609 -10.384 1.00 0.00 N ATOM 1272 CA ILE A 106 27.925 8.167 -10.670 1.00 0.00 C ATOM 1273 C ILE A 106 27.951 7.920 -12.190 1.00 0.00 C ATOM 1274 O ILE A 106 28.761 7.119 -12.666 1.00 0.00 O ATOM 1275 CB ILE A 106 26.739 7.375 -9.986 1.00 0.00 C ATOM 1276 CG1 ILE A 106 26.866 7.434 -8.421 1.00 0.00 C ATOM 1277 CG2 ILE A 106 26.642 5.906 -10.490 1.00 0.00 C ATOM 1278 CD1 ILE A 106 28.140 6.824 -7.848 1.00 0.00 C ATOM 0 H ILE A 106 26.942 9.882 -9.959 1.00 0.00 H new ATOM 0 HA ILE A 106 28.859 7.796 -10.249 1.00 0.00 H new ATOM 0 HB ILE A 106 25.810 7.866 -10.276 1.00 0.00 H new ATOM 0 HG12 ILE A 106 26.809 8.476 -8.107 1.00 0.00 H new ATOM 0 HG13 ILE A 106 26.009 6.922 -7.984 1.00 0.00 H new ATOM 0 HG21 ILE A 106 25.813 5.404 -9.991 1.00 0.00 H new ATOM 0 HG22 ILE A 106 26.474 5.901 -11.567 1.00 0.00 H new ATOM 0 HG23 ILE A 106 27.571 5.382 -10.265 1.00 0.00 H new ATOM 0 HD11 ILE A 106 28.130 6.915 -6.762 1.00 0.00 H new ATOM 0 HD12 ILE A 106 28.195 5.771 -8.123 1.00 0.00 H new ATOM 0 HD13 ILE A 106 29.007 7.349 -8.249 1.00 0.00 H new ATOM 1290 N ALA A 107 27.075 8.635 -12.928 1.00 0.00 N ATOM 1291 CA ALA A 107 26.977 8.539 -14.404 1.00 0.00 C ATOM 1292 C ALA A 107 28.327 8.875 -15.075 1.00 0.00 C ATOM 1293 O ALA A 107 28.835 8.093 -15.888 1.00 0.00 O ATOM 1294 CB ALA A 107 25.854 9.462 -14.930 1.00 0.00 C ATOM 0 H ALA A 107 26.415 9.296 -12.519 1.00 0.00 H new ATOM 0 HA ALA A 107 26.727 7.510 -14.663 1.00 0.00 H new ATOM 0 HB1 ALA A 107 25.794 9.380 -16.015 1.00 0.00 H new ATOM 0 HB2 ALA A 107 24.902 9.163 -14.491 1.00 0.00 H new ATOM 0 HB3 ALA A 107 26.073 10.494 -14.655 1.00 0.00 H new ATOM 1300 N LEU A 108 28.921 10.011 -14.661 1.00 0.00 N ATOM 1301 CA LEU A 108 30.196 10.525 -15.207 1.00 0.00 C ATOM 1302 C LEU A 108 31.339 9.549 -14.859 1.00 0.00 C ATOM 1303 O LEU A 108 32.176 9.228 -15.709 1.00 0.00 O ATOM 1304 CB LEU A 108 30.460 11.964 -14.626 1.00 0.00 C ATOM 1305 CG LEU A 108 31.371 12.946 -15.452 1.00 0.00 C ATOM 1306 CD1 LEU A 108 31.315 14.378 -14.868 1.00 0.00 C ATOM 1307 CD2 LEU A 108 32.834 12.460 -15.547 1.00 0.00 C ATOM 0 H LEU A 108 28.527 10.605 -13.931 1.00 0.00 H new ATOM 0 HA LEU A 108 30.143 10.599 -16.293 1.00 0.00 H new ATOM 0 HB2 LEU A 108 29.494 12.448 -14.483 1.00 0.00 H new ATOM 0 HB3 LEU A 108 30.907 11.847 -13.639 1.00 0.00 H new ATOM 0 HG LEU A 108 30.971 12.962 -16.466 1.00 0.00 H new ATOM 0 HD11 LEU A 108 31.953 15.036 -15.457 1.00 0.00 H new ATOM 0 HD12 LEU A 108 30.289 14.744 -14.899 1.00 0.00 H new ATOM 0 HD13 LEU A 108 31.664 14.364 -13.835 1.00 0.00 H new ATOM 0 HD21 LEU A 108 33.418 13.175 -16.127 1.00 0.00 H new ATOM 0 HD22 LEU A 108 33.255 12.376 -14.545 1.00 0.00 H new ATOM 0 HD23 LEU A 108 32.863 11.486 -16.036 1.00 0.00 H new ATOM 1319 N SER A 109 31.333 9.073 -13.600 1.00 0.00 N ATOM 1320 CA SER A 109 32.370 8.162 -13.072 1.00 0.00 C ATOM 1321 C SER A 109 32.182 6.716 -13.573 1.00 0.00 C ATOM 1322 O SER A 109 33.084 5.891 -13.421 1.00 0.00 O ATOM 1323 CB SER A 109 32.369 8.209 -11.525 1.00 0.00 C ATOM 1324 OG SER A 109 33.466 7.494 -10.974 1.00 0.00 O ATOM 0 H SER A 109 30.611 9.308 -12.919 1.00 0.00 H new ATOM 0 HA SER A 109 33.336 8.503 -13.444 1.00 0.00 H new ATOM 0 HB2 SER A 109 32.408 9.246 -11.193 1.00 0.00 H new ATOM 0 HB3 SER A 109 31.436 7.789 -11.149 1.00 0.00 H new ATOM 0 HG SER A 109 33.796 6.844 -11.630 1.00 0.00 H new ATOM 1330 N LEU A 110 31.004 6.406 -14.144 1.00 0.00 N ATOM 1331 CA LEU A 110 30.754 5.108 -14.801 1.00 0.00 C ATOM 1332 C LEU A 110 31.370 5.164 -16.204 1.00 0.00 C ATOM 1333 O LEU A 110 32.023 4.216 -16.646 1.00 0.00 O ATOM 1334 CB LEU A 110 29.224 4.795 -14.827 1.00 0.00 C ATOM 1335 CG LEU A 110 28.785 3.305 -15.118 1.00 0.00 C ATOM 1336 CD1 LEU A 110 27.338 3.048 -14.647 1.00 0.00 C ATOM 1337 CD2 LEU A 110 28.929 2.913 -16.612 1.00 0.00 C ATOM 0 H LEU A 110 30.205 7.040 -14.164 1.00 0.00 H new ATOM 0 HA LEU A 110 31.219 4.293 -14.247 1.00 0.00 H new ATOM 0 HB2 LEU A 110 28.806 5.086 -13.864 1.00 0.00 H new ATOM 0 HB3 LEU A 110 28.764 5.434 -15.581 1.00 0.00 H new ATOM 0 HG LEU A 110 29.467 2.675 -14.548 1.00 0.00 H new ATOM 0 HD11 LEU A 110 27.064 2.015 -14.860 1.00 0.00 H new ATOM 0 HD12 LEU A 110 27.267 3.228 -13.574 1.00 0.00 H new ATOM 0 HD13 LEU A 110 26.659 3.719 -15.173 1.00 0.00 H new ATOM 0 HD21 LEU A 110 28.612 1.879 -16.749 1.00 0.00 H new ATOM 0 HD22 LEU A 110 28.306 3.567 -17.222 1.00 0.00 H new ATOM 0 HD23 LEU A 110 29.970 3.017 -16.917 1.00 0.00 H new