USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 307 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 24 ASN : amide:sc= 0.862 X(o=1.4,f=1.1) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.582 X(o=1.4,f=1.1) USER MOD Single : A 1 ALA N :NH3+ -111:sc= 0.0614 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot -93:sc= 1.1 USER MOD Single : A 7 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.31) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 10 GLN : amide:sc= 0.639 K(o=0.64,f=-1.6) USER MOD Single : A 11 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.16) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.22) USER MOD Single : A 22 ASN : amide:sc= -0.22 X(o=-0.22,f=-0.0034) USER MOD Single : A 29 ASN : amide:sc= 0.365 X(o=0.36,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0389) USER MOD Single : A 34 SER OG : rot -28:sc= 0.922 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.276 18.315 3.965 1.00 0.00 N ATOM 2 CA ALA A 1 -11.905 17.568 2.750 1.00 0.00 C ATOM 3 C ALA A 1 -12.798 16.344 2.543 1.00 0.00 C ATOM 4 O ALA A 1 -13.395 15.841 3.495 1.00 0.00 O ATOM 5 CB ALA A 1 -10.431 17.156 2.797 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.690 19.231 3.697 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.972 17.767 4.511 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.429 18.475 4.546 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.055 18.233 1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.178 16.606 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.806 18.047 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.258 16.522 3.667 1.00 0.00 H new ATOM 13 N VAL A 2 -12.882 15.867 1.295 1.00 0.00 N ATOM 14 CA VAL A 2 -13.670 14.698 0.928 1.00 0.00 C ATOM 15 C VAL A 2 -12.942 13.421 1.366 1.00 0.00 C ATOM 16 O VAL A 2 -12.257 12.772 0.580 1.00 0.00 O ATOM 17 CB VAL A 2 -14.065 14.756 -0.564 1.00 0.00 C ATOM 18 CG1 VAL A 2 -12.894 14.819 -1.558 1.00 0.00 C ATOM 19 CG2 VAL A 2 -15.000 13.594 -0.926 1.00 0.00 C ATOM 0 H VAL A 2 -12.396 16.292 0.506 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.619 14.689 1.463 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.582 15.710 -0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.282 14.857 -2.576 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.299 15.711 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.269 13.934 -1.441 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.265 13.655 -1.982 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.495 12.647 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.905 13.653 -0.321 1.00 0.00 H new ATOM 29 N ALA A 3 -13.102 13.064 2.645 1.00 0.00 N ATOM 30 CA ALA A 3 -12.525 11.864 3.238 1.00 0.00 C ATOM 31 C ALA A 3 -12.940 10.608 2.467 1.00 0.00 C ATOM 32 O ALA A 3 -12.117 9.724 2.242 1.00 0.00 O ATOM 33 CB ALA A 3 -12.950 11.767 4.705 1.00 0.00 C ATOM 0 H ALA A 3 -13.648 13.616 3.306 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.439 11.934 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -12.519 10.870 5.150 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -12.597 12.645 5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.037 11.716 4.766 1.00 0.00 H new ATOM 39 N GLN A 4 -14.212 10.536 2.056 1.00 0.00 N ATOM 40 CA GLN A 4 -14.750 9.432 1.277 1.00 0.00 C ATOM 41 C GLN A 4 -14.334 9.569 -0.190 1.00 0.00 C ATOM 42 O GLN A 4 -15.156 9.890 -1.047 1.00 0.00 O ATOM 43 CB GLN A 4 -16.276 9.387 1.438 1.00 0.00 C ATOM 44 CG GLN A 4 -16.673 9.032 2.875 1.00 0.00 C ATOM 45 CD GLN A 4 -18.186 8.888 3.013 1.00 0.00 C ATOM 46 OE1 GLN A 4 -18.843 9.738 3.608 1.00 0.00 O ATOM 47 NE2 GLN A 4 -18.743 7.806 2.464 1.00 0.00 N ATOM 0 H GLN A 4 -14.901 11.259 2.263 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.344 8.489 1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.701 10.354 1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.695 8.652 0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -16.189 8.101 3.169 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.316 9.805 3.555 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.161 7.124 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -19.751 7.662 2.530 1.00 0.00 H new ATOM 56 N SER A 5 -13.053 9.309 -0.475 1.00 0.00 N ATOM 57 CA SER A 5 -12.512 9.261 -1.826 1.00 0.00 C ATOM 58 C SER A 5 -11.394 8.218 -1.880 1.00 0.00 C ATOM 59 O SER A 5 -11.652 7.041 -1.633 1.00 0.00 O ATOM 60 CB SER A 5 -12.097 10.667 -2.290 1.00 0.00 C ATOM 61 OG SER A 5 -11.088 11.209 -1.463 1.00 0.00 O ATOM 0 H SER A 5 -12.355 9.123 0.245 1.00 0.00 H new ATOM 0 HA SER A 5 -13.271 8.940 -2.539 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.740 10.621 -3.319 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.966 11.325 -2.284 1.00 0.00 H new ATOM 0 HG SER A 5 -11.499 11.751 -0.758 1.00 0.00 H new ATOM 67 N PHE A 6 -10.161 8.637 -2.191 1.00 0.00 N ATOM 68 CA PHE A 6 -9.003 7.763 -2.312 1.00 0.00 C ATOM 69 C PHE A 6 -8.444 7.453 -0.921 1.00 0.00 C ATOM 70 O PHE A 6 -7.324 7.827 -0.577 1.00 0.00 O ATOM 71 CB PHE A 6 -7.974 8.412 -3.243 1.00 0.00 C ATOM 72 CG PHE A 6 -6.800 7.519 -3.595 1.00 0.00 C ATOM 73 CD1 PHE A 6 -7.003 6.371 -4.384 1.00 0.00 C ATOM 74 CD2 PHE A 6 -5.504 7.840 -3.149 1.00 0.00 C ATOM 75 CE1 PHE A 6 -5.907 5.576 -4.764 1.00 0.00 C ATOM 76 CE2 PHE A 6 -4.413 7.034 -3.514 1.00 0.00 C ATOM 77 CZ PHE A 6 -4.614 5.901 -4.320 1.00 0.00 C ATOM 0 H PHE A 6 -9.943 9.618 -2.368 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.283 6.809 -2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.474 8.715 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.597 9.320 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.001 6.101 -4.698 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.348 8.708 -2.525 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.059 4.715 -5.398 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.419 7.285 -3.175 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.775 5.280 -4.598 1.00 0.00 H new ATOM 87 N ASN A 7 -9.265 6.765 -0.126 1.00 0.00 N ATOM 88 CA ASN A 7 -9.022 6.408 1.262 1.00 0.00 C ATOM 89 C ASN A 7 -9.818 5.137 1.538 1.00 0.00 C ATOM 90 O ASN A 7 -9.235 4.082 1.767 1.00 0.00 O ATOM 91 CB ASN A 7 -9.459 7.545 2.200 1.00 0.00 C ATOM 92 CG ASN A 7 -8.669 8.833 1.982 1.00 0.00 C ATOM 93 OD1 ASN A 7 -9.157 9.763 1.343 1.00 0.00 O ATOM 94 ND2 ASN A 7 -7.447 8.893 2.513 1.00 0.00 N ATOM 0 H ASN A 7 -10.168 6.425 -0.458 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.960 6.242 1.441 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.520 7.746 2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.339 7.222 3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.881 9.733 2.396 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.079 8.099 3.037 1.00 0.00 H new ATOM 101 N MET A 8 -11.154 5.236 1.479 1.00 0.00 N ATOM 102 CA MET A 8 -12.046 4.088 1.559 1.00 0.00 C ATOM 103 C MET A 8 -11.742 3.099 0.431 1.00 0.00 C ATOM 104 O MET A 8 -11.787 1.890 0.649 1.00 0.00 O ATOM 105 CB MET A 8 -13.514 4.543 1.570 1.00 0.00 C ATOM 106 CG MET A 8 -13.964 5.243 0.283 1.00 0.00 C ATOM 107 SD MET A 8 -15.664 5.865 0.334 1.00 0.00 S ATOM 108 CE MET A 8 -15.828 6.412 -1.384 1.00 0.00 C ATOM 0 H MET A 8 -11.642 6.125 1.374 1.00 0.00 H new ATOM 0 HA MET A 8 -11.874 3.563 2.499 1.00 0.00 H new ATOM 0 HB2 MET A 8 -14.151 3.675 1.740 1.00 0.00 H new ATOM 0 HB3 MET A 8 -13.667 5.220 2.411 1.00 0.00 H new ATOM 0 HG2 MET A 8 -13.290 6.075 0.080 1.00 0.00 H new ATOM 0 HG3 MET A 8 -13.869 4.546 -0.549 1.00 0.00 H new ATOM 0 HE1 MET A 8 -16.823 6.829 -1.540 1.00 0.00 H new ATOM 0 HE2 MET A 8 -15.078 7.174 -1.596 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.681 5.563 -2.052 1.00 0.00 H new ATOM 118 N GLN A 9 -11.403 3.617 -0.759 1.00 0.00 N ATOM 119 CA GLN A 9 -10.912 2.827 -1.877 1.00 0.00 C ATOM 120 C GLN A 9 -9.706 1.996 -1.442 1.00 0.00 C ATOM 121 O GLN A 9 -9.688 0.787 -1.651 1.00 0.00 O ATOM 122 CB GLN A 9 -10.522 3.744 -3.042 1.00 0.00 C ATOM 123 CG GLN A 9 -11.737 4.411 -3.694 1.00 0.00 C ATOM 124 CD GLN A 9 -11.302 5.387 -4.786 1.00 0.00 C ATOM 125 OE1 GLN A 9 -11.447 6.598 -4.641 1.00 0.00 O ATOM 126 NE2 GLN A 9 -10.762 4.860 -5.887 1.00 0.00 N ATOM 0 H GLN A 9 -11.467 4.614 -0.966 1.00 0.00 H new ATOM 0 HA GLN A 9 -11.705 2.156 -2.207 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.839 4.513 -2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.983 3.165 -3.792 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.390 3.649 -4.120 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.316 4.940 -2.937 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.658 3.849 -5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.453 5.469 -6.645 1.00 0.00 H new ATOM 135 N GLN A 10 -8.707 2.645 -0.829 1.00 0.00 N ATOM 136 CA GLN A 10 -7.488 1.995 -0.369 1.00 0.00 C ATOM 137 C GLN A 10 -7.807 0.882 0.633 1.00 0.00 C ATOM 138 O GLN A 10 -7.268 -0.218 0.526 1.00 0.00 O ATOM 139 CB GLN A 10 -6.536 3.043 0.229 1.00 0.00 C ATOM 140 CG GLN A 10 -5.077 2.584 0.151 1.00 0.00 C ATOM 141 CD GLN A 10 -4.461 2.883 -1.215 1.00 0.00 C ATOM 142 OE1 GLN A 10 -4.630 2.116 -2.159 1.00 0.00 O ATOM 143 NE2 GLN A 10 -3.744 4.002 -1.320 1.00 0.00 N ATOM 0 H GLN A 10 -8.730 3.647 -0.640 1.00 0.00 H new ATOM 0 HA GLN A 10 -6.991 1.526 -1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.651 3.987 -0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.805 3.229 1.269 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.497 3.082 0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.022 1.513 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.629 4.612 -0.510 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.311 4.249 -2.210 1.00 0.00 H new ATOM 152 N GLN A 11 -8.700 1.163 1.591 1.00 0.00 N ATOM 153 CA GLN A 11 -9.165 0.170 2.548 1.00 0.00 C ATOM 154 C GLN A 11 -9.862 -0.999 1.848 1.00 0.00 C ATOM 155 O GLN A 11 -9.712 -2.133 2.292 1.00 0.00 O ATOM 156 CB GLN A 11 -10.074 0.806 3.610 1.00 0.00 C ATOM 157 CG GLN A 11 -9.361 1.870 4.457 1.00 0.00 C ATOM 158 CD GLN A 11 -8.093 1.343 5.125 1.00 0.00 C ATOM 159 OE1 GLN A 11 -6.991 1.779 4.803 1.00 0.00 O ATOM 160 NE2 GLN A 11 -8.244 0.400 6.057 1.00 0.00 N ATOM 0 H GLN A 11 -9.115 2.086 1.718 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.289 -0.230 3.058 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.935 1.259 3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.457 0.025 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.106 2.720 3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.045 2.236 5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.177 0.064 6.296 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.426 0.015 6.530 1.00 0.00 H new ATOM 169 N ARG A 12 -10.603 -0.743 0.763 1.00 0.00 N ATOM 170 CA ARG A 12 -11.243 -1.788 -0.029 1.00 0.00 C ATOM 171 C ARG A 12 -10.205 -2.647 -0.757 1.00 0.00 C ATOM 172 O ARG A 12 -10.373 -3.863 -0.826 1.00 0.00 O ATOM 173 CB ARG A 12 -12.285 -1.196 -0.995 1.00 0.00 C ATOM 174 CG ARG A 12 -13.735 -1.412 -0.529 1.00 0.00 C ATOM 175 CD ARG A 12 -14.165 -0.539 0.659 1.00 0.00 C ATOM 176 NE ARG A 12 -13.398 -0.804 1.884 1.00 0.00 N ATOM 177 CZ ARG A 12 -13.524 -1.884 2.674 1.00 0.00 C ATOM 178 NH1 ARG A 12 -14.413 -2.848 2.396 1.00 0.00 N ATOM 179 NH2 ARG A 12 -12.744 -2.003 3.756 1.00 0.00 N ATOM 0 H ARG A 12 -10.773 0.200 0.413 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.779 -2.447 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.101 -0.127 -1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.156 -1.646 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -14.404 -1.216 -1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -13.862 -2.460 -0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -14.053 0.511 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -15.224 -0.705 0.859 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.708 -0.105 2.160 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -15.009 -2.770 1.572 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -14.493 -3.660 3.008 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.061 -1.277 3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.833 -2.819 4.361 1.00 0.00 H new ATOM 193 N ARG A 13 -9.134 -2.041 -1.286 1.00 0.00 N ATOM 194 CA ARG A 13 -8.050 -2.789 -1.910 1.00 0.00 C ATOM 195 C ARG A 13 -7.396 -3.727 -0.891 1.00 0.00 C ATOM 196 O ARG A 13 -7.188 -4.899 -1.194 1.00 0.00 O ATOM 197 CB ARG A 13 -7.017 -1.848 -2.542 1.00 0.00 C ATOM 198 CG ARG A 13 -7.605 -1.045 -3.706 1.00 0.00 C ATOM 199 CD ARG A 13 -6.534 -0.150 -4.332 1.00 0.00 C ATOM 200 NE ARG A 13 -7.137 0.813 -5.265 1.00 0.00 N ATOM 201 CZ ARG A 13 -7.459 2.091 -4.993 1.00 0.00 C ATOM 202 NH1 ARG A 13 -7.144 2.664 -3.821 1.00 0.00 N ATOM 203 NH2 ARG A 13 -8.108 2.811 -5.917 1.00 0.00 N ATOM 0 H ARG A 13 -9.001 -1.030 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.470 -3.395 -2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.640 -1.162 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.166 -2.430 -2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.006 -1.724 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -8.436 -0.435 -3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.997 0.384 -3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.803 -0.764 -4.858 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.330 0.480 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.648 2.129 -3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.401 3.635 -3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.352 2.390 -6.813 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.358 3.781 -5.725 1.00 0.00 H new ATOM 217 N PHE A 14 -7.090 -3.225 0.314 1.00 0.00 N ATOM 218 CA PHE A 14 -6.546 -4.044 1.394 1.00 0.00 C ATOM 219 C PHE A 14 -7.521 -5.156 1.793 1.00 0.00 C ATOM 220 O PHE A 14 -7.115 -6.308 1.933 1.00 0.00 O ATOM 221 CB PHE A 14 -6.190 -3.178 2.612 1.00 0.00 C ATOM 222 CG PHE A 14 -5.193 -2.054 2.376 1.00 0.00 C ATOM 223 CD1 PHE A 14 -4.074 -2.240 1.541 1.00 0.00 C ATOM 224 CD2 PHE A 14 -5.337 -0.841 3.077 1.00 0.00 C ATOM 225 CE1 PHE A 14 -3.152 -1.198 1.355 1.00 0.00 C ATOM 226 CE2 PHE A 14 -4.424 0.207 2.876 1.00 0.00 C ATOM 227 CZ PHE A 14 -3.339 0.034 2.001 1.00 0.00 C ATOM 0 H PHE A 14 -7.214 -2.243 0.562 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.633 -4.512 1.025 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.110 -2.742 3.002 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.792 -3.830 3.390 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.925 -3.187 1.043 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.154 -0.716 3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.296 -1.345 0.713 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -4.556 1.145 3.394 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.650 0.847 1.826 1.00 0.00 H new ATOM 237 N TYR A 15 -8.803 -4.812 1.972 1.00 0.00 N ATOM 238 CA TYR A 15 -9.853 -5.748 2.346 1.00 0.00 C ATOM 239 C TYR A 15 -9.899 -6.915 1.361 1.00 0.00 C ATOM 240 O TYR A 15 -9.887 -8.065 1.783 1.00 0.00 O ATOM 241 CB TYR A 15 -11.199 -5.020 2.426 1.00 0.00 C ATOM 242 CG TYR A 15 -12.365 -5.885 2.862 1.00 0.00 C ATOM 243 CD1 TYR A 15 -13.078 -6.641 1.912 1.00 0.00 C ATOM 244 CD2 TYR A 15 -12.762 -5.908 4.212 1.00 0.00 C ATOM 245 CE1 TYR A 15 -14.167 -7.432 2.313 1.00 0.00 C ATOM 246 CE2 TYR A 15 -13.875 -6.669 4.606 1.00 0.00 C ATOM 247 CZ TYR A 15 -14.566 -7.446 3.661 1.00 0.00 C ATOM 248 OH TYR A 15 -15.622 -8.215 4.056 1.00 0.00 O ATOM 0 H TYR A 15 -9.138 -3.856 1.857 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.636 -6.159 3.332 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -11.104 -4.186 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -11.425 -4.596 1.448 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.787 -6.613 0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.210 -5.340 4.946 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.698 -8.029 1.586 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.200 -6.657 5.636 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.762 -8.108 5.020 1.00 0.00 H new ATOM 258 N GLU A 16 -9.930 -6.626 0.054 1.00 0.00 N ATOM 259 CA GLU A 16 -9.862 -7.647 -0.981 1.00 0.00 C ATOM 260 C GLU A 16 -8.580 -8.467 -0.814 1.00 0.00 C ATOM 261 O GLU A 16 -8.635 -9.691 -0.724 1.00 0.00 O ATOM 262 CB GLU A 16 -9.946 -6.983 -2.362 1.00 0.00 C ATOM 263 CG GLU A 16 -9.982 -8.019 -3.490 1.00 0.00 C ATOM 264 CD GLU A 16 -10.124 -7.340 -4.848 1.00 0.00 C ATOM 265 OE1 GLU A 16 -9.076 -6.928 -5.390 1.00 0.00 O ATOM 266 OE2 GLU A 16 -11.278 -7.241 -5.319 1.00 0.00 O ATOM 0 H GLU A 16 -10.003 -5.675 -0.308 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.705 -8.332 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.839 -6.360 -2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.089 -6.324 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.070 -8.615 -3.471 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.815 -8.705 -3.333 1.00 0.00 H new ATOM 273 N ALA A 17 -7.432 -7.785 -0.743 1.00 0.00 N ATOM 274 CA ALA A 17 -6.114 -8.386 -0.585 1.00 0.00 C ATOM 275 C ALA A 17 -5.868 -9.001 0.796 1.00 0.00 C ATOM 276 O ALA A 17 -4.734 -9.377 1.074 1.00 0.00 O ATOM 277 CB ALA A 17 -5.058 -7.316 -0.882 1.00 0.00 C ATOM 0 H ALA A 17 -7.399 -6.767 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.050 -9.217 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.063 -7.746 -0.769 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.184 -6.954 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.176 -6.486 -0.186 1.00 0.00 H new ATOM 283 N LEU A 18 -6.894 -9.121 1.649 1.00 0.00 N ATOM 284 CA LEU A 18 -6.828 -9.822 2.924 1.00 0.00 C ATOM 285 C LEU A 18 -7.890 -10.930 2.998 1.00 0.00 C ATOM 286 O LEU A 18 -7.611 -11.999 3.539 1.00 0.00 O ATOM 287 CB LEU A 18 -6.951 -8.785 4.049 1.00 0.00 C ATOM 288 CG LEU A 18 -6.907 -9.367 5.470 1.00 0.00 C ATOM 289 CD1 LEU A 18 -5.572 -10.065 5.759 1.00 0.00 C ATOM 290 CD2 LEU A 18 -7.106 -8.226 6.473 1.00 0.00 C ATOM 0 H LEU A 18 -7.813 -8.721 1.460 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.871 -10.333 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.145 -8.059 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.888 -8.242 3.923 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.699 -10.111 5.561 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.582 -10.463 6.774 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.427 -10.881 5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.757 -9.348 5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.077 -8.624 7.487 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.312 -7.490 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.071 -7.751 6.297 1.00 0.00 H new ATOM 302 N HIS A 19 -9.091 -10.698 2.449 1.00 0.00 N ATOM 303 CA HIS A 19 -10.235 -11.605 2.527 1.00 0.00 C ATOM 304 C HIS A 19 -10.306 -12.602 1.360 1.00 0.00 C ATOM 305 O HIS A 19 -10.857 -13.687 1.541 1.00 0.00 O ATOM 306 CB HIS A 19 -11.537 -10.795 2.604 1.00 0.00 C ATOM 307 CG HIS A 19 -11.737 -10.064 3.911 1.00 0.00 C ATOM 308 ND1 HIS A 19 -12.863 -10.253 4.699 1.00 0.00 N ATOM 309 CD2 HIS A 19 -10.975 -9.148 4.597 1.00 0.00 C ATOM 310 CE1 HIS A 19 -12.724 -9.481 5.790 1.00 0.00 C ATOM 311 NE2 HIS A 19 -11.592 -8.778 5.787 1.00 0.00 N ATOM 0 H HIS A 19 -9.295 -9.848 1.924 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.102 -12.197 3.432 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -11.549 -10.070 1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -12.380 -11.468 2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -10.024 -8.767 4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -13.453 -9.435 6.586 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -11.257 -8.122 6.492 1.00 0.00 H new ATOM 319 N ASP A 20 -9.788 -12.248 0.174 1.00 0.00 N ATOM 320 CA ASP A 20 -9.889 -13.056 -1.045 1.00 0.00 C ATOM 321 C ASP A 20 -9.441 -14.515 -0.819 1.00 0.00 C ATOM 322 O ASP A 20 -8.423 -14.728 -0.165 1.00 0.00 O ATOM 323 CB ASP A 20 -9.067 -12.390 -2.158 1.00 0.00 C ATOM 324 CG ASP A 20 -9.073 -13.197 -3.452 1.00 0.00 C ATOM 325 OD1 ASP A 20 -8.200 -14.082 -3.579 1.00 0.00 O ATOM 326 OD2 ASP A 20 -9.955 -12.916 -4.293 1.00 0.00 O ATOM 0 H ASP A 20 -9.278 -11.375 0.036 1.00 0.00 H new ATOM 0 HA ASP A 20 -10.937 -13.102 -1.342 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.465 -11.394 -2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.039 -12.261 -1.819 1.00 0.00 H new ATOM 331 N PRO A 21 -10.166 -15.523 -1.343 1.00 0.00 N ATOM 332 CA PRO A 21 -9.844 -16.940 -1.193 1.00 0.00 C ATOM 333 C PRO A 21 -8.375 -17.318 -1.421 1.00 0.00 C ATOM 334 O PRO A 21 -7.815 -18.071 -0.626 1.00 0.00 O ATOM 335 CB PRO A 21 -10.758 -17.675 -2.175 1.00 0.00 C ATOM 336 CG PRO A 21 -12.006 -16.799 -2.175 1.00 0.00 C ATOM 337 CD PRO A 21 -11.431 -15.387 -2.056 1.00 0.00 C ATOM 0 HA PRO A 21 -10.007 -17.223 -0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.313 -17.749 -3.167 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.975 -18.691 -1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.587 -16.923 -3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.667 -17.038 -1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -11.278 -14.945 -3.040 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.114 -14.732 -1.515 1.00 0.00 H new ATOM 345 N ASN A 22 -7.755 -16.819 -2.499 1.00 0.00 N ATOM 346 CA ASN A 22 -6.376 -17.152 -2.838 1.00 0.00 C ATOM 347 C ASN A 22 -5.432 -16.565 -1.789 1.00 0.00 C ATOM 348 O ASN A 22 -5.417 -15.351 -1.596 1.00 0.00 O ATOM 349 CB ASN A 22 -6.038 -16.634 -4.241 1.00 0.00 C ATOM 350 CG ASN A 22 -4.630 -17.047 -4.667 1.00 0.00 C ATOM 351 OD1 ASN A 22 -4.457 -18.048 -5.357 1.00 0.00 O ATOM 352 ND2 ASN A 22 -3.618 -16.279 -4.258 1.00 0.00 N ATOM 0 H ASN A 22 -8.199 -16.176 -3.155 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.254 -18.235 -2.842 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.764 -17.020 -4.957 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.120 -15.547 -4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.661 -16.516 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.802 -15.455 -3.686 1.00 0.00 H new ATOM 359 N LEU A 23 -4.654 -17.424 -1.118 1.00 0.00 N ATOM 360 CA LEU A 23 -3.806 -17.019 -0.007 1.00 0.00 C ATOM 361 C LEU A 23 -2.642 -17.990 0.178 1.00 0.00 C ATOM 362 O LEU A 23 -2.852 -19.200 0.249 1.00 0.00 O ATOM 363 CB LEU A 23 -4.655 -16.931 1.278 1.00 0.00 C ATOM 364 CG LEU A 23 -4.619 -15.517 1.862 1.00 0.00 C ATOM 365 CD1 LEU A 23 -5.760 -15.299 2.859 1.00 0.00 C ATOM 366 CD2 LEU A 23 -3.270 -15.226 2.528 1.00 0.00 C ATOM 0 H LEU A 23 -4.600 -18.419 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.382 -16.039 -0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.685 -17.211 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.282 -17.642 2.015 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.750 -14.821 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.707 -14.285 3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.716 -15.442 2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.670 -16.014 3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.275 -14.214 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.101 -15.939 3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.473 -15.317 1.790 1.00 0.00 H new ATOM 378 N ASN A 24 -1.422 -17.446 0.277 1.00 0.00 N ATOM 379 CA ASN A 24 -0.225 -18.186 0.662 1.00 0.00 C ATOM 380 C ASN A 24 0.856 -17.243 1.215 1.00 0.00 C ATOM 381 O ASN A 24 2.043 -17.502 1.027 1.00 0.00 O ATOM 382 CB ASN A 24 0.274 -19.060 -0.504 1.00 0.00 C ATOM 383 CG ASN A 24 0.618 -18.260 -1.760 1.00 0.00 C ATOM 384 OD1 ASN A 24 -0.180 -18.194 -2.692 1.00 0.00 O ATOM 385 ND2 ASN A 24 1.807 -17.657 -1.793 1.00 0.00 N ATOM 0 H ASN A 24 -1.242 -16.460 0.087 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.479 -18.866 1.475 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.156 -19.613 -0.182 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.491 -19.796 -0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.082 -17.117 -2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.441 -17.736 -0.998 1.00 0.00 H new ATOM 392 N GLU A 25 0.440 -16.165 1.905 1.00 0.00 N ATOM 393 CA GLU A 25 1.277 -15.193 2.613 1.00 0.00 C ATOM 394 C GLU A 25 2.054 -14.260 1.678 1.00 0.00 C ATOM 395 O GLU A 25 1.925 -13.040 1.787 1.00 0.00 O ATOM 396 CB GLU A 25 2.169 -15.895 3.656 1.00 0.00 C ATOM 397 CG GLU A 25 3.082 -14.942 4.445 1.00 0.00 C ATOM 398 CD GLU A 25 4.352 -14.560 3.680 1.00 0.00 C ATOM 399 OE1 GLU A 25 5.111 -15.492 3.335 1.00 0.00 O ATOM 400 OE2 GLU A 25 4.546 -13.347 3.452 1.00 0.00 O ATOM 0 H GLU A 25 -0.552 -15.940 1.985 1.00 0.00 H new ATOM 0 HA GLU A 25 0.606 -14.528 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.533 -16.435 4.357 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.787 -16.637 3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.527 -14.037 4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.360 -15.412 5.388 1.00 0.00 H new ATOM 407 N GLU A 26 2.871 -14.827 0.783 1.00 0.00 N ATOM 408 CA GLU A 26 3.727 -14.093 -0.138 1.00 0.00 C ATOM 409 C GLU A 26 2.902 -13.098 -0.955 1.00 0.00 C ATOM 410 O GLU A 26 3.263 -11.925 -1.036 1.00 0.00 O ATOM 411 CB GLU A 26 4.483 -15.097 -1.025 1.00 0.00 C ATOM 412 CG GLU A 26 5.669 -14.483 -1.784 1.00 0.00 C ATOM 413 CD GLU A 26 5.262 -13.486 -2.868 1.00 0.00 C ATOM 414 OE1 GLU A 26 4.389 -13.849 -3.686 1.00 0.00 O ATOM 415 OE2 GLU A 26 5.836 -12.376 -2.863 1.00 0.00 O ATOM 0 H GLU A 26 2.953 -15.839 0.682 1.00 0.00 H new ATOM 0 HA GLU A 26 4.462 -13.508 0.415 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.846 -15.915 -0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.787 -15.528 -1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.324 -13.982 -1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.249 -15.285 -2.241 1.00 0.00 H new ATOM 422 N GLN A 27 1.794 -13.572 -1.544 1.00 0.00 N ATOM 423 CA GLN A 27 0.925 -12.758 -2.385 1.00 0.00 C ATOM 424 C GLN A 27 0.452 -11.534 -1.606 1.00 0.00 C ATOM 425 O GLN A 27 0.557 -10.412 -2.096 1.00 0.00 O ATOM 426 CB GLN A 27 -0.290 -13.554 -2.893 1.00 0.00 C ATOM 427 CG GLN A 27 0.025 -14.974 -3.376 1.00 0.00 C ATOM 428 CD GLN A 27 1.230 -15.054 -4.309 1.00 0.00 C ATOM 429 OE1 GLN A 27 2.171 -15.797 -4.040 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.208 -14.295 -5.406 1.00 0.00 N ATOM 0 H GLN A 27 1.480 -14.537 -1.445 1.00 0.00 H new ATOM 0 HA GLN A 27 1.503 -12.444 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.028 -13.613 -2.093 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.752 -13.002 -3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.205 -15.611 -2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.848 -15.375 -3.890 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.407 -13.691 -5.593 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.992 -14.318 -6.058 1.00 0.00 H new ATOM 439 N ARG A 28 -0.056 -11.778 -0.390 1.00 0.00 N ATOM 440 CA ARG A 28 -0.527 -10.764 0.538 1.00 0.00 C ATOM 441 C ARG A 28 0.522 -9.689 0.736 1.00 0.00 C ATOM 442 O ARG A 28 0.355 -8.588 0.230 1.00 0.00 O ATOM 443 CB ARG A 28 -0.913 -11.408 1.882 1.00 0.00 C ATOM 444 CG ARG A 28 -2.425 -11.413 2.106 1.00 0.00 C ATOM 445 CD ARG A 28 -3.159 -12.110 0.957 1.00 0.00 C ATOM 446 NE ARG A 28 -4.584 -12.257 1.255 1.00 0.00 N ATOM 447 CZ ARG A 28 -5.543 -12.467 0.343 1.00 0.00 C ATOM 448 NH1 ARG A 28 -5.280 -12.453 -0.971 1.00 0.00 N ATOM 449 NH2 ARG A 28 -6.781 -12.719 0.770 1.00 0.00 N ATOM 0 H ARG A 28 -0.150 -12.724 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.414 -10.293 0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.539 -12.431 1.913 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.429 -10.867 2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.653 -11.918 3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.784 -10.388 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.034 -11.535 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.718 -13.091 0.781 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.869 -12.195 2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.330 -12.279 -1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.030 -12.616 -1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.979 -12.748 1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.529 -12.882 0.097 1.00 0.00 H new ATOM 463 N ASN A 29 1.589 -9.995 1.473 1.00 0.00 N ATOM 464 CA ASN A 29 2.550 -8.981 1.885 1.00 0.00 C ATOM 465 C ASN A 29 3.094 -8.189 0.690 1.00 0.00 C ATOM 466 O ASN A 29 3.269 -6.977 0.796 1.00 0.00 O ATOM 467 CB ASN A 29 3.677 -9.623 2.702 1.00 0.00 C ATOM 468 CG ASN A 29 3.178 -10.096 4.067 1.00 0.00 C ATOM 469 OD1 ASN A 29 3.342 -9.396 5.063 1.00 0.00 O ATOM 470 ND2 ASN A 29 2.565 -11.280 4.125 1.00 0.00 N ATOM 0 H ASN A 29 1.807 -10.938 1.795 1.00 0.00 H new ATOM 0 HA ASN A 29 2.033 -8.262 2.521 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.091 -10.468 2.152 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.485 -8.904 2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.215 -11.630 5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.446 -11.835 3.277 1.00 0.00 H new ATOM 477 N ALA A 30 3.330 -8.856 -0.449 1.00 0.00 N ATOM 478 CA ALA A 30 3.764 -8.204 -1.676 1.00 0.00 C ATOM 479 C ALA A 30 2.733 -7.185 -2.175 1.00 0.00 C ATOM 480 O ALA A 30 3.063 -6.009 -2.334 1.00 0.00 O ATOM 481 CB ALA A 30 4.058 -9.260 -2.744 1.00 0.00 C ATOM 0 H ALA A 30 3.222 -9.866 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 30 4.678 -7.649 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.383 -8.769 -3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.845 -9.926 -2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.156 -9.838 -2.942 1.00 0.00 H new ATOM 487 N LYS A 31 1.491 -7.621 -2.435 1.00 0.00 N ATOM 488 CA LYS A 31 0.481 -6.748 -3.020 1.00 0.00 C ATOM 489 C LYS A 31 0.071 -5.643 -2.040 1.00 0.00 C ATOM 490 O LYS A 31 -0.013 -4.485 -2.433 1.00 0.00 O ATOM 491 CB LYS A 31 -0.693 -7.545 -3.614 1.00 0.00 C ATOM 492 CG LYS A 31 -1.743 -8.033 -2.608 1.00 0.00 C ATOM 493 CD LYS A 31 -2.825 -8.884 -3.293 1.00 0.00 C ATOM 494 CE LYS A 31 -2.353 -10.310 -3.589 1.00 0.00 C ATOM 495 NZ LYS A 31 -3.422 -11.109 -4.210 1.00 0.00 N ATOM 0 H LYS A 31 1.170 -8.571 -2.248 1.00 0.00 H new ATOM 0 HA LYS A 31 0.921 -6.232 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.191 -6.923 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.291 -8.411 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.257 -8.619 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.207 -7.176 -2.120 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.709 -8.923 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.124 -8.404 -4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.488 -10.279 -4.251 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.029 -10.788 -2.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.072 -12.070 -4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.238 -11.158 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.713 -10.665 -5.104 1.00 0.00 H new ATOM 509 N ILE A 32 -0.147 -5.996 -0.767 1.00 0.00 N ATOM 510 CA ILE A 32 -0.425 -5.080 0.335 1.00 0.00 C ATOM 511 C ILE A 32 0.584 -3.931 0.326 1.00 0.00 C ATOM 512 O ILE A 32 0.184 -2.771 0.347 1.00 0.00 O ATOM 513 CB ILE A 32 -0.384 -5.847 1.675 1.00 0.00 C ATOM 514 CG1 ILE A 32 -1.517 -6.887 1.797 1.00 0.00 C ATOM 515 CG2 ILE A 32 -0.397 -4.902 2.887 1.00 0.00 C ATOM 516 CD1 ILE A 32 -2.856 -6.311 2.253 1.00 0.00 C ATOM 0 H ILE A 32 -0.133 -6.971 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.422 -4.656 0.214 1.00 0.00 H new ATOM 0 HB ILE A 32 0.564 -6.386 1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.654 -7.372 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.209 -7.660 2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.367 -5.488 3.806 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.473 -4.246 2.846 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.306 -4.301 2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.595 -7.110 2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.739 -5.852 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.191 -5.559 1.538 1.00 0.00 H new ATOM 528 N LYS A 33 1.884 -4.252 0.289 1.00 0.00 N ATOM 529 CA LYS A 33 2.958 -3.275 0.302 1.00 0.00 C ATOM 530 C LYS A 33 2.877 -2.345 -0.912 1.00 0.00 C ATOM 531 O LYS A 33 2.950 -1.129 -0.750 1.00 0.00 O ATOM 532 CB LYS A 33 4.282 -4.040 0.366 1.00 0.00 C ATOM 533 CG LYS A 33 5.512 -3.134 0.441 1.00 0.00 C ATOM 534 CD LYS A 33 6.788 -3.979 0.336 1.00 0.00 C ATOM 535 CE LYS A 33 6.982 -4.993 1.472 1.00 0.00 C ATOM 536 NZ LYS A 33 6.944 -4.357 2.799 1.00 0.00 N ATOM 0 H LYS A 33 2.215 -5.216 0.249 1.00 0.00 H new ATOM 0 HA LYS A 33 2.875 -2.626 1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.271 -4.696 1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.365 -4.679 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.484 -2.400 -0.364 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.509 -2.578 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.775 -4.515 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.649 -3.311 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.204 -5.754 1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.937 -5.502 1.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.163 -5.064 3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.646 -3.591 2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.996 -3.966 2.970 1.00 0.00 H new ATOM 550 N SER A 34 2.727 -2.906 -2.120 1.00 0.00 N ATOM 551 CA SER A 34 2.677 -2.121 -3.350 1.00 0.00 C ATOM 552 C SER A 34 1.472 -1.172 -3.373 1.00 0.00 C ATOM 553 O SER A 34 1.603 -0.024 -3.795 1.00 0.00 O ATOM 554 CB SER A 34 2.708 -3.044 -4.574 1.00 0.00 C ATOM 555 OG SER A 34 1.517 -3.791 -4.688 1.00 0.00 O ATOM 0 H SER A 34 2.638 -3.912 -2.266 1.00 0.00 H new ATOM 0 HA SER A 34 3.564 -1.489 -3.385 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.854 -2.449 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.558 -3.722 -4.498 1.00 0.00 H new ATOM 0 HG SER A 34 1.124 -3.918 -3.799 1.00 0.00 H new ATOM 561 N ILE A 35 0.308 -1.643 -2.908 1.00 0.00 N ATOM 562 CA ILE A 35 -0.900 -0.839 -2.765 1.00 0.00 C ATOM 563 C ILE A 35 -0.643 0.273 -1.741 1.00 0.00 C ATOM 564 O ILE A 35 -1.007 1.424 -1.977 1.00 0.00 O ATOM 565 CB ILE A 35 -2.088 -1.743 -2.370 1.00 0.00 C ATOM 566 CG1 ILE A 35 -2.419 -2.744 -3.496 1.00 0.00 C ATOM 567 CG2 ILE A 35 -3.342 -0.906 -2.069 1.00 0.00 C ATOM 568 CD1 ILE A 35 -3.216 -3.953 -2.990 1.00 0.00 C ATOM 0 H ILE A 35 0.183 -2.613 -2.617 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.160 -0.367 -3.712 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.792 -2.288 -1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.990 -2.236 -4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.493 -3.090 -3.955 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.163 -1.567 -1.794 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.134 -0.223 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.618 -0.333 -2.954 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.423 -4.626 -3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.636 -4.480 -2.232 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.156 -3.613 -2.556 1.00 0.00 H new ATOM 580 N ARG A 36 -0.002 -0.066 -0.614 1.00 0.00 N ATOM 581 CA ARG A 36 0.340 0.850 0.464 1.00 0.00 C ATOM 582 C ARG A 36 1.616 1.632 0.120 1.00 0.00 C ATOM 583 O ARG A 36 2.580 1.633 0.883 1.00 0.00 O ATOM 584 CB ARG A 36 0.473 0.018 1.747 1.00 0.00 C ATOM 585 CG ARG A 36 0.453 0.840 3.041 1.00 0.00 C ATOM 586 CD ARG A 36 0.329 -0.120 4.228 1.00 0.00 C ATOM 587 NE ARG A 36 -1.000 -0.749 4.264 1.00 0.00 N ATOM 588 CZ ARG A 36 -1.301 -1.922 4.844 1.00 0.00 C ATOM 589 NH1 ARG A 36 -0.381 -2.610 5.535 1.00 0.00 N ATOM 590 NH2 ARG A 36 -2.543 -2.410 4.727 1.00 0.00 N ATOM 0 H ARG A 36 0.300 -1.022 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.435 1.602 0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.339 -0.708 1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.404 -0.547 1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.364 1.432 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.383 1.540 3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.097 -0.890 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.504 0.422 5.158 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.762 -0.249 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.567 -2.244 5.627 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.629 -3.499 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.247 -1.892 4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.784 -3.300 5.163 1.00 0.00 H new ATOM 604 N ASP A 37 1.604 2.303 -1.038 1.00 0.00 N ATOM 605 CA ASP A 37 2.660 3.184 -1.518 1.00 0.00 C ATOM 606 C ASP A 37 2.160 4.627 -1.454 1.00 0.00 C ATOM 607 O ASP A 37 2.831 5.491 -0.893 1.00 0.00 O ATOM 608 CB ASP A 37 3.041 2.787 -2.949 1.00 0.00 C ATOM 609 CG ASP A 37 4.090 3.730 -3.533 1.00 0.00 C ATOM 610 OD1 ASP A 37 5.281 3.523 -3.215 1.00 0.00 O ATOM 611 OD2 ASP A 37 3.681 4.641 -4.285 1.00 0.00 O ATOM 0 H ASP A 37 0.822 2.240 -1.689 1.00 0.00 H new ATOM 0 HA ASP A 37 3.550 3.095 -0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.425 1.767 -2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.151 2.796 -3.579 1.00 0.00 H new ATOM 616 N ASP A 38 0.978 4.871 -2.030 1.00 0.00 N ATOM 617 CA ASP A 38 0.299 6.155 -2.025 1.00 0.00 C ATOM 618 C ASP A 38 -1.205 5.895 -2.019 1.00 0.00 C ATOM 619 O ASP A 38 -1.884 6.470 -1.141 1.00 0.00 O ATOM 620 CB ASP A 38 0.719 6.966 -3.257 1.00 0.00 C ATOM 621 CG ASP A 38 -0.006 8.308 -3.316 1.00 0.00 C ATOM 622 OD1 ASP A 38 0.390 9.203 -2.538 1.00 0.00 O ATOM 623 OD2 ASP A 38 -0.943 8.417 -4.138 1.00 0.00 O ATOM 624 OXT ASP A 38 -1.650 5.117 -2.892 1.00 0.00 O ATOM 0 H ASP A 38 0.456 4.150 -2.528 1.00 0.00 H new ATOM 0 HA ASP A 38 0.568 6.734 -1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.796 7.134 -3.234 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.504 6.395 -4.160 1.00 0.00 H new TER 629 ASP A 38