USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 489 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 0 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 1 LYS NZ :NH3+ 161:sc= -0.661 (180deg=-1.22) USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.45) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -1.15 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 160:sc= 0.934 USER MOD Single : A 20 GLN : amide:sc= -0.0327 X(o=-0.033,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -161:sc= 0.0739 (180deg=0.026) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= -0.011 (180deg=-0.556) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -1.49 K(o=-1.5,f=-9.8!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.037) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 162:sc= 0.187 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 6.039 -9.252 -8.879 1.00 0.00 N ATOM 2 CA MET A 0 4.671 -9.221 -9.457 1.00 0.00 C ATOM 3 C MET A 0 3.622 -9.584 -8.409 1.00 0.00 C ATOM 4 O MET A 0 3.094 -10.696 -8.402 1.00 0.00 O ATOM 5 CB MET A 0 4.614 -10.204 -10.628 1.00 0.00 C ATOM 6 CG MET A 0 3.747 -9.726 -11.783 1.00 0.00 C ATOM 7 SD MET A 0 4.679 -9.500 -13.311 1.00 0.00 S ATOM 8 CE MET A 0 4.488 -11.113 -14.066 1.00 0.00 C ATOM 0 H1 MET A 0 6.732 -9.001 -9.613 1.00 0.00 H new ATOM 0 H2 MET A 0 6.101 -8.569 -8.097 1.00 0.00 H new ATOM 0 H3 MET A 0 6.243 -10.207 -8.522 1.00 0.00 H new ATOM 0 HA MET A 0 4.451 -8.212 -9.804 1.00 0.00 H new ATOM 0 HB2 MET A 0 5.626 -10.380 -10.993 1.00 0.00 H new ATOM 0 HB3 MET A 0 4.233 -11.161 -10.270 1.00 0.00 H new ATOM 0 HG2 MET A 0 2.948 -10.447 -11.954 1.00 0.00 H new ATOM 0 HG3 MET A 0 3.273 -8.783 -11.509 1.00 0.00 H new ATOM 0 HE1 MET A 0 5.011 -11.131 -15.022 1.00 0.00 H new ATOM 0 HE2 MET A 0 4.907 -11.874 -13.408 1.00 0.00 H new ATOM 0 HE3 MET A 0 3.429 -11.316 -14.227 1.00 0.00 H new ATOM 20 N LYS A 1 3.327 -8.636 -7.526 1.00 0.00 N ATOM 21 CA LYS A 1 2.342 -8.852 -6.472 1.00 0.00 C ATOM 22 C LYS A 1 1.539 -7.582 -6.211 1.00 0.00 C ATOM 23 O LYS A 1 2.050 -6.619 -5.638 1.00 0.00 O ATOM 24 CB LYS A 1 3.033 -9.306 -5.185 1.00 0.00 C ATOM 25 CG LYS A 1 3.191 -10.814 -5.078 1.00 0.00 C ATOM 26 CD LYS A 1 4.394 -11.187 -4.227 1.00 0.00 C ATOM 27 CE LYS A 1 5.653 -11.315 -5.069 1.00 0.00 C ATOM 28 NZ LYS A 1 6.143 -9.990 -5.541 1.00 0.00 N ATOM 0 H LYS A 1 3.756 -7.711 -7.519 1.00 0.00 H new ATOM 0 HA LYS A 1 1.657 -9.633 -6.803 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.017 -8.841 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.461 -8.947 -4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.289 -11.246 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.302 -11.241 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.545 -10.430 -3.457 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.200 -12.129 -3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.433 -11.803 -4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.452 -11.955 -5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.141 -10.069 -5.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.576 -9.680 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.055 -9.294 -4.774 1.00 0.00 H new ATOM 42 N ALA A 2 0.280 -7.586 -6.636 1.00 0.00 N ATOM 43 CA ALA A 2 -0.594 -6.435 -6.448 1.00 0.00 C ATOM 44 C ALA A 2 -1.532 -6.647 -5.265 1.00 0.00 C ATOM 45 O ALA A 2 -1.871 -7.780 -4.924 1.00 0.00 O ATOM 46 CB ALA A 2 -1.390 -6.168 -7.716 1.00 0.00 C ATOM 0 H ALA A 2 -0.158 -8.374 -7.113 1.00 0.00 H new ATOM 0 HA ALA A 2 0.028 -5.566 -6.232 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.039 -5.306 -7.563 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.705 -5.965 -8.540 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.997 -7.041 -7.955 1.00 0.00 H new ATOM 52 N ALA A 3 -1.949 -5.549 -4.641 1.00 0.00 N ATOM 53 CA ALA A 3 -2.848 -5.617 -3.495 1.00 0.00 C ATOM 54 C ALA A 3 -4.014 -4.647 -3.651 1.00 0.00 C ATOM 55 O ALA A 3 -3.891 -3.611 -4.306 1.00 0.00 O ATOM 56 CB ALA A 3 -2.086 -5.326 -2.210 1.00 0.00 C ATOM 0 H ALA A 3 -1.679 -4.603 -4.910 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.255 -6.627 -3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.769 -5.380 -1.362 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.292 -6.061 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.651 -4.328 -2.263 1.00 0.00 H new ATOM 62 N ARG A 4 -5.146 -4.990 -3.044 1.00 0.00 N ATOM 63 CA ARG A 4 -6.337 -4.150 -3.112 1.00 0.00 C ATOM 64 C ARG A 4 -6.505 -3.343 -1.829 1.00 0.00 C ATOM 65 O ARG A 4 -6.689 -3.906 -0.749 1.00 0.00 O ATOM 66 CB ARG A 4 -7.579 -5.010 -3.356 1.00 0.00 C ATOM 67 CG ARG A 4 -8.590 -4.367 -4.291 1.00 0.00 C ATOM 68 CD ARG A 4 -9.970 -4.982 -4.126 1.00 0.00 C ATOM 69 NE ARG A 4 -10.773 -4.858 -5.340 1.00 0.00 N ATOM 70 CZ ARG A 4 -12.099 -4.981 -5.368 1.00 0.00 C ATOM 71 NH1 ARG A 4 -12.772 -5.233 -4.252 1.00 0.00 N ATOM 72 NH2 ARG A 4 -12.753 -4.852 -6.514 1.00 0.00 N ATOM 0 H ARG A 4 -5.264 -5.844 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.217 -3.455 -3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.271 -5.969 -3.772 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.061 -5.217 -2.400 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.641 -3.296 -4.093 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.259 -4.484 -5.323 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.869 -6.035 -3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.487 -4.496 -3.298 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.290 -4.666 -6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.274 -5.333 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.787 -5.326 -4.279 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.241 -4.659 -7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.768 -4.946 -6.535 1.00 0.00 H new ATOM 86 N LEU A 5 -6.440 -2.022 -1.954 1.00 0.00 N ATOM 87 CA LEU A 5 -6.584 -1.138 -0.804 1.00 0.00 C ATOM 88 C LEU A 5 -8.039 -1.060 -0.355 1.00 0.00 C ATOM 89 O LEU A 5 -8.955 -1.278 -1.147 1.00 0.00 O ATOM 90 CB LEU A 5 -6.063 0.260 -1.142 1.00 0.00 C ATOM 91 CG LEU A 5 -4.635 0.545 -0.676 1.00 0.00 C ATOM 92 CD1 LEU A 5 -3.952 1.523 -1.619 1.00 0.00 C ATOM 93 CD2 LEU A 5 -4.637 1.080 0.749 1.00 0.00 C ATOM 0 H LEU A 5 -6.289 -1.540 -2.840 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.994 -1.549 0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.112 0.399 -2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.729 0.998 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.073 -0.389 -0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.937 1.714 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.919 1.098 -2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.511 2.459 -1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.613 1.278 1.065 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.214 2.004 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.086 0.342 1.414 1.00 0.00 H new ATOM 105 N LYS A 6 -8.243 -0.748 0.921 1.00 0.00 N ATOM 106 CA LYS A 6 -9.587 -0.644 1.474 1.00 0.00 C ATOM 107 C LYS A 6 -9.575 0.090 2.812 1.00 0.00 C ATOM 108 O LYS A 6 -10.368 -0.215 3.703 1.00 0.00 O ATOM 109 CB LYS A 6 -10.198 -2.038 1.644 1.00 0.00 C ATOM 110 CG LYS A 6 -11.177 -2.410 0.543 1.00 0.00 C ATOM 111 CD LYS A 6 -11.078 -3.884 0.180 1.00 0.00 C ATOM 112 CE LYS A 6 -12.344 -4.638 0.555 1.00 0.00 C ATOM 113 NZ LYS A 6 -12.612 -5.770 -0.375 1.00 0.00 N ATOM 0 H LYS A 6 -7.495 -0.563 1.590 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.197 -0.070 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.397 -2.776 1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.709 -2.087 2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.193 -2.182 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.980 -1.803 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.897 -3.985 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.224 -4.329 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.252 -5.018 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.191 -3.952 0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.483 -6.258 -0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.725 -5.405 -1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.815 -6.438 -0.348 1.00 0.00 H new ATOM 127 N PHE A 7 -8.673 1.058 2.953 1.00 0.00 N ATOM 128 CA PHE A 7 -8.574 1.821 4.192 1.00 0.00 C ATOM 129 C PHE A 7 -8.440 3.316 3.916 1.00 0.00 C ATOM 130 O PHE A 7 -7.342 3.815 3.672 1.00 0.00 O ATOM 131 CB PHE A 7 -7.385 1.334 5.020 1.00 0.00 C ATOM 132 CG PHE A 7 -7.524 -0.088 5.484 1.00 0.00 C ATOM 133 CD1 PHE A 7 -7.432 -1.136 4.582 1.00 0.00 C ATOM 134 CD2 PHE A 7 -7.748 -0.376 6.821 1.00 0.00 C ATOM 135 CE1 PHE A 7 -7.561 -2.445 5.005 1.00 0.00 C ATOM 136 CE2 PHE A 7 -7.879 -1.684 7.249 1.00 0.00 C ATOM 137 CZ PHE A 7 -7.785 -2.720 6.340 1.00 0.00 C ATOM 0 H PHE A 7 -8.006 1.330 2.231 1.00 0.00 H new ATOM 0 HA PHE A 7 -9.494 1.662 4.755 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.476 1.427 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.267 1.982 5.888 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.258 -0.927 3.537 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.821 0.430 7.536 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.487 -3.253 4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.055 -1.896 8.293 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.886 -3.743 6.672 1.00 0.00 H new ATOM 147 N ASP A 8 -9.565 4.025 3.964 1.00 0.00 N ATOM 148 CA ASP A 8 -9.574 5.464 3.728 1.00 0.00 C ATOM 149 C ASP A 8 -8.889 6.205 4.874 1.00 0.00 C ATOM 150 O ASP A 8 -9.528 6.951 5.617 1.00 0.00 O ATOM 151 CB ASP A 8 -11.011 5.966 3.564 1.00 0.00 C ATOM 152 CG ASP A 8 -11.849 5.735 4.806 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.981 4.565 5.224 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.375 6.723 5.360 1.00 0.00 O ATOM 0 H ASP A 8 -10.482 3.625 4.164 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.022 5.662 2.809 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.997 7.031 3.332 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.475 5.461 2.717 1.00 0.00 H new ATOM 159 N PHE A 9 -7.584 5.991 5.014 1.00 0.00 N ATOM 160 CA PHE A 9 -6.812 6.635 6.070 1.00 0.00 C ATOM 161 C PHE A 9 -5.942 7.753 5.503 1.00 0.00 C ATOM 162 O PHE A 9 -5.360 7.615 4.427 1.00 0.00 O ATOM 163 CB PHE A 9 -5.939 5.605 6.792 1.00 0.00 C ATOM 164 CG PHE A 9 -6.170 5.557 8.276 1.00 0.00 C ATOM 165 CD1 PHE A 9 -7.443 5.361 8.786 1.00 0.00 C ATOM 166 CD2 PHE A 9 -5.113 5.707 9.159 1.00 0.00 C ATOM 167 CE1 PHE A 9 -7.658 5.316 10.151 1.00 0.00 C ATOM 168 CE2 PHE A 9 -5.322 5.663 10.525 1.00 0.00 C ATOM 169 CZ PHE A 9 -6.596 5.467 11.021 1.00 0.00 C ATOM 0 H PHE A 9 -7.040 5.376 4.409 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.511 7.071 6.784 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.131 4.618 6.370 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.890 5.833 6.603 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.277 5.242 8.110 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.115 5.860 8.776 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.655 5.163 10.537 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.490 5.782 11.203 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.762 5.432 12.088 1.00 0.00 H new ATOM 179 N GLN A 10 -5.862 8.861 6.233 1.00 0.00 N ATOM 180 CA GLN A 10 -5.067 10.005 5.804 1.00 0.00 C ATOM 181 C GLN A 10 -3.640 9.911 6.336 1.00 0.00 C ATOM 182 O GLN A 10 -3.420 9.554 7.493 1.00 0.00 O ATOM 183 CB GLN A 10 -5.714 11.307 6.280 1.00 0.00 C ATOM 184 CG GLN A 10 -5.200 12.542 5.559 1.00 0.00 C ATOM 185 CD GLN A 10 -6.313 13.494 5.169 1.00 0.00 C ATOM 186 OE1 GLN A 10 -7.371 13.072 4.701 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.079 14.787 5.358 1.00 0.00 N ATOM 0 H GLN A 10 -6.339 8.990 7.125 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.029 10.000 4.715 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.793 11.238 6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.537 11.421 7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.489 13.063 6.200 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.658 12.237 4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.188 15.092 5.749 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.791 15.475 5.113 1.00 0.00 H new ATOM 196 N ALA A 11 -2.674 10.235 5.482 1.00 0.00 N ATOM 197 CA ALA A 11 -1.267 10.189 5.863 1.00 0.00 C ATOM 198 C ALA A 11 -0.841 11.484 6.547 1.00 0.00 C ATOM 199 O ALA A 11 -1.211 12.576 6.116 1.00 0.00 O ATOM 200 CB ALA A 11 -0.399 9.924 4.642 1.00 0.00 C ATOM 0 H ALA A 11 -2.840 10.533 4.521 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.134 9.373 6.574 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.649 9.892 4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.679 8.969 4.197 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.544 10.721 3.912 1.00 0.00 H new ATOM 206 N GLN A 12 -0.061 11.354 7.616 1.00 0.00 N ATOM 207 CA GLN A 12 0.414 12.511 8.360 1.00 0.00 C ATOM 208 C GLN A 12 1.830 12.891 7.937 1.00 0.00 C ATOM 209 O GLN A 12 2.166 14.072 7.848 1.00 0.00 O ATOM 210 CB GLN A 12 0.380 12.225 9.863 1.00 0.00 C ATOM 211 CG GLN A 12 0.830 10.821 10.237 1.00 0.00 C ATOM 212 CD GLN A 12 1.621 10.789 11.531 1.00 0.00 C ATOM 213 OE1 GLN A 12 1.093 11.085 12.603 1.00 0.00 O ATOM 214 NE2 GLN A 12 2.896 10.429 11.436 1.00 0.00 N ATOM 0 H GLN A 12 0.255 10.457 7.985 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.248 13.348 8.139 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.016 12.947 10.374 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.635 12.379 10.229 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.044 10.177 10.333 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.440 10.412 9.432 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.293 10.192 10.527 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.479 10.390 12.272 1.00 0.00 H new ATOM 223 N SER A 13 2.657 11.883 7.680 1.00 0.00 N ATOM 224 CA SER A 13 4.037 12.111 7.268 1.00 0.00 C ATOM 225 C SER A 13 4.115 12.422 5.775 1.00 0.00 C ATOM 226 O SER A 13 3.349 11.878 4.980 1.00 0.00 O ATOM 227 CB SER A 13 4.894 10.886 7.592 1.00 0.00 C ATOM 228 OG SER A 13 6.275 11.180 7.468 1.00 0.00 O ATOM 0 H SER A 13 2.395 10.900 7.750 1.00 0.00 H new ATOM 0 HA SER A 13 4.419 12.970 7.819 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.681 10.548 8.606 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.632 10.068 6.921 1.00 0.00 H new ATOM 0 HG SER A 13 6.800 10.381 7.682 1.00 0.00 H new ATOM 234 N PRO A 14 5.048 13.303 5.370 1.00 0.00 N ATOM 235 CA PRO A 14 5.221 13.680 3.963 1.00 0.00 C ATOM 236 C PRO A 14 5.555 12.480 3.084 1.00 0.00 C ATOM 237 O PRO A 14 5.240 12.462 1.894 1.00 0.00 O ATOM 238 CB PRO A 14 6.393 14.670 3.988 1.00 0.00 C ATOM 239 CG PRO A 14 7.080 14.430 5.289 1.00 0.00 C ATOM 240 CD PRO A 14 6.007 13.998 6.245 1.00 0.00 C ATOM 0 HA PRO A 14 4.308 14.101 3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.068 14.502 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.041 15.699 3.912 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.848 13.662 5.190 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.577 15.334 5.641 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.398 13.339 7.020 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.550 14.849 6.751 1.00 0.00 H new ATOM 248 N LYS A 15 6.192 11.476 3.679 1.00 0.00 N ATOM 249 CA LYS A 15 6.565 10.270 2.950 1.00 0.00 C ATOM 250 C LYS A 15 5.376 9.322 2.827 1.00 0.00 C ATOM 251 O LYS A 15 5.276 8.556 1.868 1.00 0.00 O ATOM 252 CB LYS A 15 7.729 9.566 3.651 1.00 0.00 C ATOM 253 CG LYS A 15 8.877 9.213 2.720 1.00 0.00 C ATOM 254 CD LYS A 15 10.199 9.143 3.467 1.00 0.00 C ATOM 255 CE LYS A 15 11.066 8.002 2.961 1.00 0.00 C ATOM 256 NZ LYS A 15 11.793 8.367 1.713 1.00 0.00 N ATOM 0 H LYS A 15 6.460 11.474 4.663 1.00 0.00 H new ATOM 0 HA LYS A 15 6.879 10.560 1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.103 10.208 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.361 8.654 4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.677 8.254 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.945 9.957 1.926 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.733 10.086 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.009 9.012 4.532 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.785 7.723 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.443 7.127 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.373 7.562 1.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.107 8.608 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.408 9.186 1.896 1.00 0.00 H new ATOM 270 N GLU A 16 4.475 9.381 3.803 1.00 0.00 N ATOM 271 CA GLU A 16 3.291 8.532 3.804 1.00 0.00 C ATOM 272 C GLU A 16 2.344 8.922 2.674 1.00 0.00 C ATOM 273 O GLU A 16 2.444 10.014 2.116 1.00 0.00 O ATOM 274 CB GLU A 16 2.568 8.633 5.148 1.00 0.00 C ATOM 275 CG GLU A 16 3.126 7.702 6.211 1.00 0.00 C ATOM 276 CD GLU A 16 2.343 7.764 7.508 1.00 0.00 C ATOM 277 OE1 GLU A 16 1.216 7.228 7.548 1.00 0.00 O ATOM 278 OE2 GLU A 16 2.858 8.349 8.484 1.00 0.00 O ATOM 0 H GLU A 16 4.544 10.009 4.604 1.00 0.00 H new ATOM 0 HA GLU A 16 3.611 7.502 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.630 9.660 5.508 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.511 8.410 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.117 6.679 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.167 7.961 6.406 1.00 0.00 H new ATOM 285 N LEU A 17 1.426 8.021 2.341 1.00 0.00 N ATOM 286 CA LEU A 17 0.463 8.272 1.275 1.00 0.00 C ATOM 287 C LEU A 17 -0.955 7.942 1.728 1.00 0.00 C ATOM 288 O LEU A 17 -1.191 6.918 2.368 1.00 0.00 O ATOM 289 CB LEU A 17 0.820 7.454 0.033 1.00 0.00 C ATOM 290 CG LEU A 17 0.153 7.919 -1.263 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.702 9.272 -1.689 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.355 6.890 -2.365 1.00 0.00 C ATOM 0 H LEU A 17 1.329 7.112 2.793 1.00 0.00 H new ATOM 0 HA LEU A 17 0.505 9.333 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.901 7.481 -0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.547 6.414 0.211 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.917 8.024 -1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.216 9.587 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.507 10.006 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.777 9.193 -1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.126 7.237 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.421 6.754 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.086 5.940 -2.061 1.00 0.00 H new ATOM 304 N THR A 18 -1.898 8.816 1.388 1.00 0.00 N ATOM 305 CA THR A 18 -3.294 8.616 1.758 1.00 0.00 C ATOM 306 C THR A 18 -3.990 7.730 0.730 1.00 0.00 C ATOM 307 O THR A 18 -4.010 8.040 -0.461 1.00 0.00 O ATOM 308 CB THR A 18 -4.010 9.965 1.866 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.477 10.730 2.932 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.503 9.842 2.092 1.00 0.00 C ATOM 0 H THR A 18 -1.720 9.669 0.857 1.00 0.00 H new ATOM 0 HA THR A 18 -3.332 8.121 2.728 1.00 0.00 H new ATOM 0 HB THR A 18 -3.846 10.453 0.905 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.698 11.675 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.944 10.837 2.159 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.953 9.300 1.260 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.687 9.301 3.020 1.00 0.00 H new ATOM 318 N LEU A 19 -4.547 6.619 1.199 1.00 0.00 N ATOM 319 CA LEU A 19 -5.232 5.679 0.320 1.00 0.00 C ATOM 320 C LEU A 19 -6.707 5.557 0.677 1.00 0.00 C ATOM 321 O LEU A 19 -7.097 5.753 1.827 1.00 0.00 O ATOM 322 CB LEU A 19 -4.576 4.302 0.407 1.00 0.00 C ATOM 323 CG LEU A 19 -3.171 4.212 -0.184 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.175 4.643 -1.643 1.00 0.00 C ATOM 325 CD2 LEU A 19 -2.200 5.061 0.622 1.00 0.00 C ATOM 0 H LEU A 19 -4.538 6.348 2.182 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.153 6.062 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.532 4.004 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.214 3.580 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.843 3.174 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.165 4.572 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.840 3.993 -2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.524 5.673 -1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.203 4.986 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.525 6.101 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.174 4.706 1.652 1.00 0.00 H new ATOM 337 N GLN A 20 -7.518 5.216 -0.319 1.00 0.00 N ATOM 338 CA GLN A 20 -8.950 5.046 -0.119 1.00 0.00 C ATOM 339 C GLN A 20 -9.412 3.709 -0.689 1.00 0.00 C ATOM 340 O GLN A 20 -8.692 3.070 -1.456 1.00 0.00 O ATOM 341 CB GLN A 20 -9.726 6.190 -0.772 1.00 0.00 C ATOM 342 CG GLN A 20 -10.980 6.583 -0.007 1.00 0.00 C ATOM 343 CD GLN A 20 -12.236 6.469 -0.848 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.455 7.258 -1.767 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.070 5.484 -0.535 1.00 0.00 N ATOM 0 H GLN A 20 -7.205 5.052 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.148 5.059 0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.074 7.059 -0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.004 5.899 -1.785 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.078 5.948 0.873 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.878 7.608 0.349 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.848 4.853 0.235 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.933 5.358 -1.065 1.00 0.00 H new ATOM 354 N LYS A 21 -10.612 3.289 -0.309 1.00 0.00 N ATOM 355 CA LYS A 21 -11.161 2.025 -0.783 1.00 0.00 C ATOM 356 C LYS A 21 -11.330 2.034 -2.298 1.00 0.00 C ATOM 357 O LYS A 21 -11.842 2.997 -2.870 1.00 0.00 O ATOM 358 CB LYS A 21 -12.503 1.743 -0.106 1.00 0.00 C ATOM 359 CG LYS A 21 -12.388 1.493 1.388 1.00 0.00 C ATOM 360 CD LYS A 21 -13.745 1.559 2.071 1.00 0.00 C ATOM 361 CE LYS A 21 -14.303 0.170 2.336 1.00 0.00 C ATOM 362 NZ LYS A 21 -13.626 -0.490 3.487 1.00 0.00 N ATOM 0 H LYS A 21 -11.223 3.804 0.325 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.458 1.233 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.170 2.588 -0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.963 0.874 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.940 0.514 1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.720 2.232 1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.654 2.101 3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.441 2.119 1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.372 0.240 2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.185 -0.445 1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.788 -1.516 3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.605 -0.298 3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.012 -0.117 4.378 1.00 0.00 H new ATOM 376 N GLY A 22 -10.898 0.954 -2.943 1.00 0.00 N ATOM 377 CA GLY A 22 -11.013 0.856 -4.386 1.00 0.00 C ATOM 378 C GLY A 22 -9.721 1.197 -5.109 1.00 0.00 C ATOM 379 O GLY A 22 -9.637 1.064 -6.330 1.00 0.00 O ATOM 0 H GLY A 22 -10.471 0.145 -2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.316 -0.156 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.802 1.525 -4.728 1.00 0.00 H new ATOM 383 N ASP A 23 -8.712 1.640 -4.363 1.00 0.00 N ATOM 384 CA ASP A 23 -7.428 2.002 -4.955 1.00 0.00 C ATOM 385 C ASP A 23 -6.551 0.771 -5.168 1.00 0.00 C ATOM 386 O ASP A 23 -6.482 -0.112 -4.313 1.00 0.00 O ATOM 387 CB ASP A 23 -6.700 3.011 -4.066 1.00 0.00 C ATOM 388 CG ASP A 23 -5.950 4.055 -4.869 1.00 0.00 C ATOM 389 OD1 ASP A 23 -4.772 3.811 -5.207 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.540 5.116 -5.162 1.00 0.00 O ATOM 0 H ASP A 23 -8.759 1.757 -3.351 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.624 2.455 -5.927 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.422 3.506 -3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.000 2.482 -3.419 1.00 0.00 H new ATOM 395 N ILE A 24 -5.877 0.723 -6.313 1.00 0.00 N ATOM 396 CA ILE A 24 -4.996 -0.392 -6.639 1.00 0.00 C ATOM 397 C ILE A 24 -3.545 0.070 -6.733 1.00 0.00 C ATOM 398 O ILE A 24 -3.228 0.997 -7.478 1.00 0.00 O ATOM 399 CB ILE A 24 -5.401 -1.060 -7.968 1.00 0.00 C ATOM 400 CG1 ILE A 24 -6.891 -1.404 -7.957 1.00 0.00 C ATOM 401 CG2 ILE A 24 -4.565 -2.309 -8.210 1.00 0.00 C ATOM 402 CD1 ILE A 24 -7.271 -2.404 -6.886 1.00 0.00 C ATOM 0 H ILE A 24 -5.925 1.445 -7.032 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.093 -1.121 -5.834 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.215 -0.359 -8.782 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.466 -0.490 -7.810 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.171 -1.803 -8.932 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.863 -2.769 -9.152 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.510 -2.038 -8.256 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.722 -3.016 -7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.342 -2.602 -6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.723 -3.333 -7.044 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.022 -1.999 -5.905 1.00 0.00 H new ATOM 414 N VAL A 25 -2.669 -0.578 -5.972 1.00 0.00 N ATOM 415 CA VAL A 25 -1.254 -0.224 -5.972 1.00 0.00 C ATOM 416 C VAL A 25 -0.369 -1.463 -6.062 1.00 0.00 C ATOM 417 O VAL A 25 -0.758 -2.550 -5.636 1.00 0.00 O ATOM 418 CB VAL A 25 -0.875 0.566 -4.707 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.578 1.913 -4.689 1.00 0.00 C ATOM 420 CG2 VAL A 25 -1.208 -0.235 -3.457 1.00 0.00 C ATOM 0 H VAL A 25 -2.913 -1.348 -5.349 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.089 0.400 -6.851 1.00 0.00 H new ATOM 0 HB VAL A 25 0.200 0.744 -4.720 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.298 2.458 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.284 2.489 -5.567 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.657 1.760 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.933 0.340 -2.573 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.277 -0.446 -3.434 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.653 -1.173 -3.467 1.00 0.00 H new ATOM 430 N TYR A 26 0.827 -1.286 -6.614 1.00 0.00 N ATOM 431 CA TYR A 26 1.777 -2.384 -6.755 1.00 0.00 C ATOM 432 C TYR A 26 2.887 -2.266 -5.717 1.00 0.00 C ATOM 433 O TYR A 26 3.683 -1.328 -5.747 1.00 0.00 O ATOM 434 CB TYR A 26 2.374 -2.393 -8.163 1.00 0.00 C ATOM 435 CG TYR A 26 1.343 -2.552 -9.256 1.00 0.00 C ATOM 436 CD1 TYR A 26 0.688 -3.762 -9.449 1.00 0.00 C ATOM 437 CD2 TYR A 26 1.022 -1.491 -10.095 1.00 0.00 C ATOM 438 CE1 TYR A 26 -0.256 -3.911 -10.447 1.00 0.00 C ATOM 439 CE2 TYR A 26 0.079 -1.633 -11.094 1.00 0.00 C ATOM 440 CZ TYR A 26 -0.557 -2.844 -11.267 1.00 0.00 C ATOM 441 OH TYR A 26 -1.497 -2.988 -12.261 1.00 0.00 O ATOM 0 H TYR A 26 1.162 -0.391 -6.972 1.00 0.00 H new ATOM 0 HA TYR A 26 1.245 -3.322 -6.592 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.920 -1.464 -8.323 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.098 -3.205 -8.237 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.921 -4.600 -8.808 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.518 -0.541 -9.963 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.756 -4.859 -10.584 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.159 -0.799 -11.737 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.592 -2.142 -12.747 1.00 0.00 H new ATOM 451 N ILE A 27 2.926 -3.219 -4.793 1.00 0.00 N ATOM 452 CA ILE A 27 3.931 -3.218 -3.736 1.00 0.00 C ATOM 453 C ILE A 27 5.255 -3.798 -4.223 1.00 0.00 C ATOM 454 O ILE A 27 5.296 -4.890 -4.791 1.00 0.00 O ATOM 455 CB ILE A 27 3.458 -4.019 -2.504 1.00 0.00 C ATOM 456 CG1 ILE A 27 1.951 -3.846 -2.289 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.225 -3.585 -1.266 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.503 -2.400 -2.258 1.00 0.00 C ATOM 0 H ILE A 27 2.274 -4.002 -4.754 1.00 0.00 H new ATOM 0 HA ILE A 27 4.079 -2.176 -3.451 1.00 0.00 H new ATOM 0 HB ILE A 27 3.657 -5.075 -2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.417 -4.366 -3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.669 -4.325 -1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.881 -4.158 -0.405 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.290 -3.762 -1.417 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.055 -2.523 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.425 -2.356 -2.102 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.009 -1.880 -1.444 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.753 -1.921 -3.205 1.00 0.00 H new ATOM 470 N HIS A 28 6.339 -3.065 -3.986 1.00 0.00 N ATOM 471 CA HIS A 28 7.668 -3.510 -4.388 1.00 0.00 C ATOM 472 C HIS A 28 8.266 -4.413 -3.315 1.00 0.00 C ATOM 473 O HIS A 28 8.726 -5.518 -3.600 1.00 0.00 O ATOM 474 CB HIS A 28 8.582 -2.308 -4.634 1.00 0.00 C ATOM 475 CG HIS A 28 9.900 -2.673 -5.244 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.015 -3.441 -6.383 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.165 -2.370 -4.867 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.294 -3.596 -6.680 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.011 -2.955 -5.777 1.00 0.00 N ATOM 0 H HIS A 28 6.322 -2.159 -3.517 1.00 0.00 H new ATOM 0 HA HIS A 28 7.579 -4.075 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.071 -1.602 -5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.758 -1.796 -3.688 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.454 -1.779 -4.011 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.685 -4.153 -7.519 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.029 -2.902 -5.758 1.00 0.00 H new ATOM 488 N LYS A 29 8.239 -3.934 -2.077 1.00 0.00 N ATOM 489 CA LYS A 29 8.760 -4.691 -0.946 1.00 0.00 C ATOM 490 C LYS A 29 7.741 -4.704 0.188 1.00 0.00 C ATOM 491 O LYS A 29 7.052 -3.712 0.424 1.00 0.00 O ATOM 492 CB LYS A 29 10.087 -4.099 -0.461 1.00 0.00 C ATOM 493 CG LYS A 29 10.147 -2.582 -0.537 1.00 0.00 C ATOM 494 CD LYS A 29 10.933 -1.997 0.625 1.00 0.00 C ATOM 495 CE LYS A 29 10.192 -2.168 1.941 1.00 0.00 C ATOM 496 NZ LYS A 29 11.128 -2.326 3.089 1.00 0.00 N ATOM 0 H LYS A 29 7.860 -3.020 -1.831 1.00 0.00 H new ATOM 0 HA LYS A 29 8.942 -5.715 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.257 -4.409 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.899 -4.516 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.609 -2.282 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.135 -2.176 -0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.906 -2.483 0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.117 -0.938 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.551 -1.303 2.112 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.541 -3.040 1.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.646 -2.054 3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.434 -3.318 3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.958 -1.716 2.946 1.00 0.00 H new ATOM 510 N GLU A 30 7.636 -5.834 0.877 1.00 0.00 N ATOM 511 CA GLU A 30 6.683 -5.968 1.972 1.00 0.00 C ATOM 512 C GLU A 30 7.363 -5.853 3.329 1.00 0.00 C ATOM 513 O GLU A 30 8.143 -6.721 3.721 1.00 0.00 O ATOM 514 CB GLU A 30 5.949 -7.307 1.873 1.00 0.00 C ATOM 515 CG GLU A 30 5.450 -7.624 0.473 1.00 0.00 C ATOM 516 CD GLU A 30 4.333 -8.650 0.472 1.00 0.00 C ATOM 517 OE1 GLU A 30 3.647 -8.781 1.506 1.00 0.00 O ATOM 518 OE2 GLU A 30 4.145 -9.322 -0.565 1.00 0.00 O ATOM 0 H GLU A 30 8.196 -6.667 0.698 1.00 0.00 H new ATOM 0 HA GLU A 30 5.966 -5.151 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.617 -8.103 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.102 -7.299 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.097 -6.707 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.279 -7.994 -0.130 1.00 0.00 H new ATOM 525 N VAL A 31 7.046 -4.783 4.052 1.00 0.00 N ATOM 526 CA VAL A 31 7.610 -4.566 5.377 1.00 0.00 C ATOM 527 C VAL A 31 6.617 -5.007 6.443 1.00 0.00 C ATOM 528 O VAL A 31 5.784 -4.226 6.899 1.00 0.00 O ATOM 529 CB VAL A 31 7.988 -3.093 5.627 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.379 -2.994 6.235 1.00 0.00 C ATOM 531 CG2 VAL A 31 7.904 -2.273 4.346 1.00 0.00 C ATOM 0 H VAL A 31 6.403 -4.055 3.742 1.00 0.00 H new ATOM 0 HA VAL A 31 8.522 -5.160 5.431 1.00 0.00 H new ATOM 0 HB VAL A 31 7.269 -2.680 6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.628 -1.947 6.404 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.400 -3.530 7.184 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.106 -3.434 5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.177 -1.239 4.557 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.589 -2.685 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.886 -2.308 3.958 1.00 0.00 H new ATOM 541 N ASP A 32 6.710 -6.267 6.819 1.00 0.00 N ATOM 542 CA ASP A 32 5.821 -6.844 7.822 1.00 0.00 C ATOM 543 C ASP A 32 6.094 -6.260 9.203 1.00 0.00 C ATOM 544 O ASP A 32 5.172 -6.052 9.992 1.00 0.00 O ATOM 545 CB ASP A 32 5.981 -8.365 7.859 1.00 0.00 C ATOM 546 CG ASP A 32 4.659 -9.079 8.065 1.00 0.00 C ATOM 547 OD1 ASP A 32 3.895 -9.208 7.086 1.00 0.00 O ATOM 548 OD2 ASP A 32 4.389 -9.509 9.206 1.00 0.00 O ATOM 0 H ASP A 32 7.397 -6.921 6.444 1.00 0.00 H new ATOM 0 HA ASP A 32 4.797 -6.597 7.543 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.432 -8.703 6.926 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.667 -8.636 8.662 1.00 0.00 H new ATOM 553 N LYS A 33 7.363 -5.998 9.491 1.00 0.00 N ATOM 554 CA LYS A 33 7.752 -5.437 10.780 1.00 0.00 C ATOM 555 C LYS A 33 7.042 -4.111 11.038 1.00 0.00 C ATOM 556 O LYS A 33 6.913 -3.680 12.184 1.00 0.00 O ATOM 557 CB LYS A 33 9.267 -5.235 10.836 1.00 0.00 C ATOM 558 CG LYS A 33 9.838 -4.590 9.584 1.00 0.00 C ATOM 559 CD LYS A 33 10.553 -5.606 8.708 1.00 0.00 C ATOM 560 CE LYS A 33 11.791 -5.008 8.059 1.00 0.00 C ATOM 561 NZ LYS A 33 13.029 -5.332 8.819 1.00 0.00 N ATOM 0 H LYS A 33 8.140 -6.164 8.851 1.00 0.00 H new ATOM 0 HA LYS A 33 7.456 -6.143 11.556 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.512 -4.615 11.699 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.749 -6.200 10.990 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.034 -4.121 9.017 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.533 -3.799 9.866 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.837 -6.470 9.309 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.873 -5.965 7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.883 -5.382 7.039 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.679 -3.926 7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.850 -4.906 8.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.953 -4.953 9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.151 -6.364 8.861 1.00 0.00 H new ATOM 575 N ASN A 34 6.588 -3.463 9.968 1.00 0.00 N ATOM 576 CA ASN A 34 5.902 -2.186 10.087 1.00 0.00 C ATOM 577 C ASN A 34 5.039 -1.911 8.852 1.00 0.00 C ATOM 578 O ASN A 34 4.391 -2.814 8.325 1.00 0.00 O ATOM 579 CB ASN A 34 6.929 -1.071 10.309 1.00 0.00 C ATOM 580 CG ASN A 34 7.901 -0.943 9.152 1.00 0.00 C ATOM 581 OD1 ASN A 34 8.619 -1.886 8.822 1.00 0.00 O ATOM 582 ND2 ASN A 34 7.928 0.228 8.528 1.00 0.00 N ATOM 0 H ASN A 34 6.684 -3.803 9.011 1.00 0.00 H new ATOM 0 HA ASN A 34 5.233 -2.220 10.947 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.408 -0.124 10.449 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.484 -1.269 11.226 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.562 0.372 7.742 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.315 0.984 8.835 1.00 0.00 H new ATOM 589 N TRP A 35 5.022 -0.660 8.409 1.00 0.00 N ATOM 590 CA TRP A 35 4.232 -0.255 7.256 1.00 0.00 C ATOM 591 C TRP A 35 4.761 -0.857 5.959 1.00 0.00 C ATOM 592 O TRP A 35 5.970 -0.973 5.762 1.00 0.00 O ATOM 593 CB TRP A 35 4.242 1.266 7.140 1.00 0.00 C ATOM 594 CG TRP A 35 3.955 1.969 8.433 1.00 0.00 C ATOM 595 CD1 TRP A 35 2.769 1.994 9.106 1.00 0.00 C ATOM 596 CD2 TRP A 35 4.872 2.751 9.206 1.00 0.00 C ATOM 597 NE1 TRP A 35 2.892 2.740 10.253 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.174 3.216 10.337 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.216 3.103 9.054 1.00 0.00 C ATOM 600 CZ2 TRP A 35 4.775 4.013 11.308 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.812 3.894 10.018 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.092 4.341 11.133 1.00 0.00 C ATOM 0 H TRP A 35 5.553 0.098 8.837 1.00 0.00 H new ATOM 0 HA TRP A 35 3.217 -0.622 7.408 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.216 1.587 6.770 1.00 0.00 H new ATOM 0 HB3 TRP A 35 3.503 1.570 6.399 1.00 0.00 H new ATOM 0 HD1 TRP A 35 1.865 1.499 8.784 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.150 2.912 10.931 1.00 0.00 H new ATOM 0 HE3 TRP A 35 6.779 2.763 8.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.222 4.360 12.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.850 4.172 9.910 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.586 4.957 11.870 1.00 0.00 H new ATOM 613 N LEU A 36 3.840 -1.221 5.072 1.00 0.00 N ATOM 614 CA LEU A 36 4.188 -1.791 3.785 1.00 0.00 C ATOM 615 C LEU A 36 4.677 -0.703 2.834 1.00 0.00 C ATOM 616 O LEU A 36 4.212 0.434 2.892 1.00 0.00 O ATOM 617 CB LEU A 36 2.963 -2.476 3.199 1.00 0.00 C ATOM 618 CG LEU A 36 3.192 -3.171 1.865 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.425 -4.653 2.090 1.00 0.00 C ATOM 620 CD2 LEU A 36 2.005 -2.940 0.942 1.00 0.00 C ATOM 0 H LEU A 36 2.836 -1.128 5.229 1.00 0.00 H new ATOM 0 HA LEU A 36 4.990 -2.517 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.598 -3.211 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.175 -1.733 3.074 1.00 0.00 H new ATOM 0 HG LEU A 36 4.078 -2.751 1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.588 -5.145 1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.301 -4.792 2.723 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.553 -5.089 2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.181 -3.442 -0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.102 -3.341 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.880 -1.871 0.770 1.00 0.00 H new ATOM 632 N GLU A 37 5.613 -1.051 1.957 1.00 0.00 N ATOM 633 CA GLU A 37 6.150 -0.086 1.004 1.00 0.00 C ATOM 634 C GLU A 37 5.654 -0.370 -0.410 1.00 0.00 C ATOM 635 O GLU A 37 5.871 -1.455 -0.949 1.00 0.00 O ATOM 636 CB GLU A 37 7.678 -0.101 1.033 1.00 0.00 C ATOM 637 CG GLU A 37 8.311 1.074 0.307 1.00 0.00 C ATOM 638 CD GLU A 37 9.801 1.185 0.565 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.187 1.389 1.735 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.581 1.069 -0.403 1.00 0.00 O ATOM 0 H GLU A 37 6.013 -1.987 1.886 1.00 0.00 H new ATOM 0 HA GLU A 37 5.797 0.902 1.298 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.014 -0.100 2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.033 -1.029 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.138 0.970 -0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.822 1.996 0.621 1.00 0.00 H new ATOM 647 N GLY A 38 4.992 0.617 -1.005 1.00 0.00 N ATOM 648 CA GLY A 38 4.477 0.462 -2.352 1.00 0.00 C ATOM 649 C GLY A 38 4.542 1.752 -3.145 1.00 0.00 C ATOM 650 O GLY A 38 4.761 2.823 -2.580 1.00 0.00 O ATOM 0 H GLY A 38 4.803 1.523 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.047 -0.309 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.444 0.118 -2.306 1.00 0.00 H new ATOM 654 N GLU A 39 4.353 1.653 -4.456 1.00 0.00 N ATOM 655 CA GLU A 39 4.394 2.826 -5.321 1.00 0.00 C ATOM 656 C GLU A 39 3.494 2.644 -6.538 1.00 0.00 C ATOM 657 O GLU A 39 3.149 1.521 -6.908 1.00 0.00 O ATOM 658 CB GLU A 39 5.829 3.110 -5.774 1.00 0.00 C ATOM 659 CG GLU A 39 6.664 1.859 -5.999 1.00 0.00 C ATOM 660 CD GLU A 39 5.957 0.829 -6.859 1.00 0.00 C ATOM 661 OE1 GLU A 39 5.490 1.193 -7.959 1.00 0.00 O ATOM 662 OE2 GLU A 39 5.870 -0.342 -6.432 1.00 0.00 O ATOM 0 H GLU A 39 4.170 0.775 -4.942 1.00 0.00 H new ATOM 0 HA GLU A 39 4.027 3.676 -4.745 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.800 3.687 -6.699 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.319 3.732 -5.025 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.606 2.136 -6.472 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.911 1.414 -5.035 1.00 0.00 H new ATOM 669 N HIS A 40 3.121 3.758 -7.157 1.00 0.00 N ATOM 670 CA HIS A 40 2.265 3.734 -8.336 1.00 0.00 C ATOM 671 C HIS A 40 2.561 4.927 -9.238 1.00 0.00 C ATOM 672 O HIS A 40 2.508 6.077 -8.801 1.00 0.00 O ATOM 673 CB HIS A 40 0.791 3.742 -7.923 1.00 0.00 C ATOM 674 CG HIS A 40 -0.141 3.355 -9.029 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.702 4.270 -9.895 1.00 0.00 N ATOM 676 CD2 HIS A 40 -0.610 2.143 -9.410 1.00 0.00 C ATOM 677 CE1 HIS A 40 -1.477 3.638 -10.759 1.00 0.00 C ATOM 678 NE2 HIS A 40 -1.437 2.347 -10.487 1.00 0.00 N ATOM 0 H HIS A 40 3.400 4.693 -6.860 1.00 0.00 H new ATOM 0 HA HIS A 40 2.471 2.819 -8.891 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.653 3.058 -7.086 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.527 4.738 -7.568 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.377 1.193 -8.952 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.046 4.099 -11.553 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -1.939 1.619 -10.995 1.00 0.00 H new ATOM 687 N HIS A 41 2.873 4.647 -10.499 1.00 0.00 N ATOM 688 CA HIS A 41 3.179 5.698 -11.464 1.00 0.00 C ATOM 689 C HIS A 41 4.320 6.585 -10.972 1.00 0.00 C ATOM 690 O HIS A 41 4.309 7.799 -11.179 1.00 0.00 O ATOM 691 CB HIS A 41 1.936 6.550 -11.731 1.00 0.00 C ATOM 692 CG HIS A 41 1.005 5.951 -12.739 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.318 6.321 -12.854 1.00 0.00 N ATOM 694 CD2 HIS A 41 1.213 5.002 -13.683 1.00 0.00 C ATOM 695 CE1 HIS A 41 -0.885 5.625 -13.824 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.023 4.819 -14.343 1.00 0.00 N ATOM 0 H HIS A 41 2.921 3.701 -10.877 1.00 0.00 H new ATOM 0 HA HIS A 41 3.494 5.219 -12.391 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.398 6.697 -10.794 1.00 0.00 H new ATOM 0 HB3 HIS A 41 2.248 7.535 -12.077 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.141 4.486 -13.880 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -1.915 5.702 -14.138 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -0.134 4.166 -15.110 1.00 0.00 H new ATOM 705 N GLY A 42 5.308 5.972 -10.326 1.00 0.00 N ATOM 706 CA GLY A 42 6.445 6.723 -9.823 1.00 0.00 C ATOM 707 C GLY A 42 6.210 7.311 -8.442 1.00 0.00 C ATOM 708 O GLY A 42 7.146 7.791 -7.803 1.00 0.00 O ATOM 0 H GLY A 42 5.342 4.969 -10.142 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.317 6.070 -9.789 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.677 7.529 -10.519 1.00 0.00 H new ATOM 712 N ARG A 43 4.964 7.272 -7.975 1.00 0.00 N ATOM 713 CA ARG A 43 4.629 7.804 -6.659 1.00 0.00 C ATOM 714 C ARG A 43 4.701 6.705 -5.605 1.00 0.00 C ATOM 715 O ARG A 43 4.048 5.671 -5.730 1.00 0.00 O ATOM 716 CB ARG A 43 3.231 8.429 -6.677 1.00 0.00 C ATOM 717 CG ARG A 43 3.232 9.926 -6.416 1.00 0.00 C ATOM 718 CD ARG A 43 2.942 10.237 -4.956 1.00 0.00 C ATOM 719 NE ARG A 43 2.580 11.638 -4.756 1.00 0.00 N ATOM 720 CZ ARG A 43 1.447 12.181 -5.195 1.00 0.00 C ATOM 721 NH1 ARG A 43 0.564 11.446 -5.859 1.00 0.00 N ATOM 722 NH2 ARG A 43 1.195 13.463 -4.969 1.00 0.00 N ATOM 0 H ARG A 43 4.174 6.879 -8.487 1.00 0.00 H new ATOM 0 HA ARG A 43 5.354 8.577 -6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.769 8.238 -7.645 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.613 7.938 -5.926 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.200 10.344 -6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.485 10.407 -7.047 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.131 9.599 -4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.819 10.000 -4.354 1.00 0.00 H new ATOM 0 HE ARG A 43 3.234 12.235 -4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.752 10.459 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.303 11.868 -6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.870 14.033 -4.459 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.327 13.879 -5.306 1.00 0.00 H new ATOM 736 N LEU A 44 5.504 6.928 -4.571 1.00 0.00 N ATOM 737 CA LEU A 44 5.660 5.943 -3.507 1.00 0.00 C ATOM 738 C LEU A 44 4.774 6.272 -2.310 1.00 0.00 C ATOM 739 O LEU A 44 4.747 7.406 -1.833 1.00 0.00 O ATOM 740 CB LEU A 44 7.129 5.850 -3.075 1.00 0.00 C ATOM 741 CG LEU A 44 7.608 6.944 -2.114 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.938 6.557 -1.487 1.00 0.00 C ATOM 743 CD2 LEU A 44 7.728 8.276 -2.839 1.00 0.00 C ATOM 0 H LEU A 44 6.055 7.778 -4.447 1.00 0.00 H new ATOM 0 HA LEU A 44 5.346 4.976 -3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.289 4.881 -2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.754 5.877 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 44 6.870 7.051 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.263 7.345 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.822 5.626 -0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.684 6.423 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.069 9.041 -2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.445 8.183 -3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.756 8.560 -3.242 1.00 0.00 H new ATOM 755 N GLY A 45 4.053 5.264 -1.829 1.00 0.00 N ATOM 756 CA GLY A 45 3.177 5.451 -0.688 1.00 0.00 C ATOM 757 C GLY A 45 3.244 4.287 0.277 1.00 0.00 C ATOM 758 O GLY A 45 3.110 3.131 -0.125 1.00 0.00 O ATOM 0 H GLY A 45 4.060 4.318 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.451 6.369 -0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.151 5.575 -1.035 1.00 0.00 H new ATOM 762 N ILE A 46 3.469 4.588 1.549 1.00 0.00 N ATOM 763 CA ILE A 46 3.574 3.554 2.568 1.00 0.00 C ATOM 764 C ILE A 46 2.434 3.639 3.578 1.00 0.00 C ATOM 765 O ILE A 46 1.932 4.722 3.882 1.00 0.00 O ATOM 766 CB ILE A 46 4.929 3.662 3.292 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.053 3.650 2.255 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.112 2.536 4.303 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.434 3.532 2.853 1.00 0.00 C ATOM 0 H ILE A 46 3.582 5.539 1.899 1.00 0.00 H new ATOM 0 HA ILE A 46 3.504 2.588 2.069 1.00 0.00 H new ATOM 0 HB ILE A 46 4.957 4.599 3.848 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.892 2.819 1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.000 4.565 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.078 2.643 4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.318 2.583 5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.071 1.576 3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.177 3.530 2.055 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.616 4.377 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.507 2.603 3.419 1.00 0.00 H new ATOM 781 N PHE A 47 2.037 2.479 4.091 1.00 0.00 N ATOM 782 CA PHE A 47 0.959 2.388 5.070 1.00 0.00 C ATOM 783 C PHE A 47 1.043 1.062 5.824 1.00 0.00 C ATOM 784 O PHE A 47 1.665 0.112 5.350 1.00 0.00 O ATOM 785 CB PHE A 47 -0.405 2.516 4.384 1.00 0.00 C ATOM 786 CG PHE A 47 -0.455 1.899 3.014 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.038 2.613 1.903 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.920 0.605 2.839 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.082 2.049 0.642 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.967 0.036 1.581 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.548 0.759 0.481 1.00 0.00 C ATOM 0 H PHE A 47 2.450 1.580 3.842 1.00 0.00 H new ATOM 0 HA PHE A 47 1.068 3.208 5.780 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.162 2.047 5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.665 3.572 4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.326 3.623 2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.249 0.035 3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.247 2.616 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.331 -0.973 1.458 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.585 0.316 -0.503 1.00 0.00 H new ATOM 801 N PRO A 48 0.421 0.976 7.011 1.00 0.00 N ATOM 802 CA PRO A 48 0.439 -0.246 7.822 1.00 0.00 C ATOM 803 C PRO A 48 -0.090 -1.456 7.060 1.00 0.00 C ATOM 804 O PRO A 48 -1.126 -1.384 6.399 1.00 0.00 O ATOM 805 CB PRO A 48 -0.469 0.087 9.014 1.00 0.00 C ATOM 806 CG PRO A 48 -1.237 1.299 8.601 1.00 0.00 C ATOM 807 CD PRO A 48 -0.345 2.051 7.657 1.00 0.00 C ATOM 0 HA PRO A 48 1.452 -0.519 8.116 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.138 -0.743 9.242 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.117 0.281 9.912 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.173 1.022 8.116 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -1.495 1.911 9.465 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.918 2.631 6.934 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.304 2.751 8.184 1.00 0.00 H new ATOM 815 N ALA A 49 0.634 -2.567 7.157 1.00 0.00 N ATOM 816 CA ALA A 49 0.250 -3.800 6.477 1.00 0.00 C ATOM 817 C ALA A 49 -1.176 -4.214 6.831 1.00 0.00 C ATOM 818 O ALA A 49 -1.828 -4.933 6.075 1.00 0.00 O ATOM 819 CB ALA A 49 1.226 -4.915 6.823 1.00 0.00 C ATOM 0 H ALA A 49 1.493 -2.639 7.702 1.00 0.00 H new ATOM 0 HA ALA A 49 0.284 -3.615 5.403 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.930 -5.830 6.310 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.230 -4.631 6.507 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.219 -5.084 7.900 1.00 0.00 H new ATOM 825 N ASN A 50 -1.654 -3.758 7.984 1.00 0.00 N ATOM 826 CA ASN A 50 -3.003 -4.086 8.433 1.00 0.00 C ATOM 827 C ASN A 50 -4.054 -3.236 7.716 1.00 0.00 C ATOM 828 O ASN A 50 -5.253 -3.407 7.937 1.00 0.00 O ATOM 829 CB ASN A 50 -3.119 -3.887 9.946 1.00 0.00 C ATOM 830 CG ASN A 50 -2.708 -5.122 10.724 1.00 0.00 C ATOM 831 OD1 ASN A 50 -1.632 -5.165 11.320 1.00 0.00 O ATOM 832 ND2 ASN A 50 -3.567 -6.135 10.722 1.00 0.00 N ATOM 0 H ASN A 50 -1.129 -3.162 8.624 1.00 0.00 H new ATOM 0 HA ASN A 50 -3.189 -5.132 8.189 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.495 -3.046 10.248 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -4.147 -3.628 10.198 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.346 -6.992 11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.448 -6.056 10.214 1.00 0.00 H new ATOM 839 N TYR A 51 -3.604 -2.321 6.859 1.00 0.00 N ATOM 840 CA TYR A 51 -4.516 -1.454 6.121 1.00 0.00 C ATOM 841 C TYR A 51 -4.500 -1.780 4.630 1.00 0.00 C ATOM 842 O TYR A 51 -4.688 -0.898 3.792 1.00 0.00 O ATOM 843 CB TYR A 51 -4.143 0.014 6.336 1.00 0.00 C ATOM 844 CG TYR A 51 -4.580 0.562 7.677 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.266 -0.101 8.857 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.306 1.744 7.762 1.00 0.00 C ATOM 847 CE1 TYR A 51 -4.663 0.398 10.083 1.00 0.00 C ATOM 848 CE2 TYR A 51 -5.707 2.249 8.984 1.00 0.00 C ATOM 849 CZ TYR A 51 -5.383 1.572 10.141 1.00 0.00 C ATOM 850 OH TYR A 51 -5.780 2.072 11.360 1.00 0.00 O ATOM 0 H TYR A 51 -2.616 -2.162 6.660 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.523 -1.628 6.499 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.062 0.122 6.244 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.592 0.614 5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.702 -1.021 8.815 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -5.561 2.277 6.858 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.410 -0.129 10.991 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.271 3.169 9.033 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.014 3.019 11.265 1.00 0.00 H new ATOM 860 N VAL A 52 -4.276 -3.049 4.305 1.00 0.00 N ATOM 861 CA VAL A 52 -4.239 -3.486 2.913 1.00 0.00 C ATOM 862 C VAL A 52 -4.577 -4.969 2.791 1.00 0.00 C ATOM 863 O VAL A 52 -4.463 -5.723 3.758 1.00 0.00 O ATOM 864 CB VAL A 52 -2.857 -3.226 2.279 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.777 -4.025 2.994 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.878 -3.556 0.793 1.00 0.00 C ATOM 0 H VAL A 52 -4.117 -3.792 4.985 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.989 -2.904 2.378 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.624 -2.167 2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.811 -3.827 2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.743 -3.733 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.003 -5.089 2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.894 -3.366 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.136 -4.606 0.657 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.619 -2.932 0.292 1.00 0.00 H new ATOM 876 N GLU A 53 -4.991 -5.382 1.597 1.00 0.00 N ATOM 877 CA GLU A 53 -5.344 -6.775 1.348 1.00 0.00 C ATOM 878 C GLU A 53 -4.485 -7.362 0.233 1.00 0.00 C ATOM 879 O GLU A 53 -4.481 -6.859 -0.891 1.00 0.00 O ATOM 880 CB GLU A 53 -6.825 -6.890 0.983 1.00 0.00 C ATOM 881 CG GLU A 53 -7.507 -8.109 1.582 1.00 0.00 C ATOM 882 CD GLU A 53 -8.848 -8.403 0.939 1.00 0.00 C ATOM 883 OE1 GLU A 53 -9.447 -7.470 0.363 1.00 0.00 O ATOM 884 OE2 GLU A 53 -9.300 -9.565 1.011 1.00 0.00 O ATOM 0 H GLU A 53 -5.090 -4.771 0.786 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.158 -7.341 2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.344 -5.992 1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.921 -6.927 -0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.857 -8.976 1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.648 -7.953 2.652 1.00 0.00 H new ATOM 891 N VAL A 54 -3.756 -8.426 0.551 1.00 0.00 N ATOM 892 CA VAL A 54 -2.891 -9.080 -0.424 1.00 0.00 C ATOM 893 C VAL A 54 -3.698 -9.955 -1.379 1.00 0.00 C ATOM 894 O VAL A 54 -4.389 -10.880 -0.954 1.00 0.00 O ATOM 895 CB VAL A 54 -1.815 -9.943 0.267 1.00 0.00 C ATOM 896 CG1 VAL A 54 -2.456 -11.072 1.061 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.832 -10.492 -0.756 1.00 0.00 C ATOM 0 H VAL A 54 -3.747 -8.854 1.477 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.400 -8.289 -0.991 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.265 -9.311 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.678 -11.667 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.113 -10.653 1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.036 -11.705 0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.081 -11.098 -0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.366 -11.107 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.344 -9.665 -1.272 1.00 0.00 H new ATOM 907 N LEU A 55 -3.603 -9.655 -2.670 1.00 0.00 N ATOM 908 CA LEU A 55 -4.323 -10.414 -3.686 1.00 0.00 C ATOM 909 C LEU A 55 -3.938 -9.950 -5.089 1.00 0.00 C ATOM 910 O LEU A 55 -4.704 -9.250 -5.752 1.00 0.00 O ATOM 911 CB LEU A 55 -5.832 -10.271 -3.484 1.00 0.00 C ATOM 912 CG LEU A 55 -6.361 -8.836 -3.567 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.538 -8.753 -4.528 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.761 -8.333 -2.187 1.00 0.00 C ATOM 0 H LEU A 55 -3.035 -8.892 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.047 -11.464 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.343 -10.875 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.094 -10.684 -2.510 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.563 -8.198 -3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.899 -7.726 -4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.220 -9.069 -5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.339 -9.404 -4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.134 -7.312 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.542 -8.974 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.894 -8.352 -1.527 1.00 0.00 H new ATOM 926 N PRO A 56 -2.740 -10.336 -5.560 1.00 0.00 N ATOM 927 CA PRO A 56 -2.255 -9.956 -6.891 1.00 0.00 C ATOM 928 C PRO A 56 -3.272 -10.257 -7.987 1.00 0.00 C ATOM 929 O PRO A 56 -4.072 -11.185 -7.868 1.00 0.00 O ATOM 930 CB PRO A 56 -1.005 -10.821 -7.072 1.00 0.00 C ATOM 931 CG PRO A 56 -0.531 -11.095 -5.687 1.00 0.00 C ATOM 932 CD PRO A 56 -1.766 -11.171 -4.832 1.00 0.00 C ATOM 0 HA PRO A 56 -2.065 -8.885 -6.965 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.236 -11.745 -7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.245 -10.301 -7.655 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.031 -12.028 -5.645 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.136 -10.306 -5.340 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.118 -12.197 -4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.583 -10.790 -3.827 1.00 0.00 H new ATOM 940 N LEU A 57 -3.236 -9.465 -9.054 1.00 0.00 N ATOM 941 CA LEU A 57 -4.155 -9.646 -10.172 1.00 0.00 C ATOM 942 C LEU A 57 -3.418 -10.159 -11.405 1.00 0.00 C ATOM 943 O LEU A 57 -3.977 -10.902 -12.211 1.00 0.00 O ATOM 944 CB LEU A 57 -4.862 -8.329 -10.496 1.00 0.00 C ATOM 945 CG LEU A 57 -5.781 -7.799 -9.393 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.003 -6.914 -8.432 1.00 0.00 C ATOM 947 CD2 LEU A 57 -6.951 -7.036 -9.996 1.00 0.00 C ATOM 0 H LEU A 57 -2.580 -8.692 -9.168 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.899 -10.388 -9.882 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.107 -7.573 -10.714 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.450 -8.463 -11.404 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.176 -8.648 -8.835 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.672 -6.546 -7.654 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.199 -7.491 -7.976 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.580 -6.070 -8.976 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.594 -6.666 -9.198 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.575 -6.195 -10.578 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.523 -7.700 -10.645 1.00 0.00 H new ATOM 959 N GLU A 58 -2.159 -9.757 -11.543 1.00 0.00 N ATOM 960 CA GLU A 58 -1.342 -10.175 -12.676 1.00 0.00 C ATOM 961 C GLU A 58 -0.879 -11.618 -12.510 1.00 0.00 C ATOM 962 O GLU A 58 -1.232 -12.490 -13.304 1.00 0.00 O ATOM 963 CB GLU A 58 -0.129 -9.253 -12.823 1.00 0.00 C ATOM 964 CG GLU A 58 -0.336 -8.130 -13.827 1.00 0.00 C ATOM 965 CD GLU A 58 0.665 -8.173 -14.965 1.00 0.00 C ATOM 966 OE1 GLU A 58 0.833 -9.254 -15.567 1.00 0.00 O ATOM 967 OE2 GLU A 58 1.281 -7.125 -15.253 1.00 0.00 O ATOM 0 H GLU A 58 -1.682 -9.142 -10.884 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.953 -10.109 -13.576 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.108 -8.821 -11.851 1.00 0.00 H new ATOM 0 HB3 GLU A 58 0.733 -9.846 -13.127 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.345 -8.193 -14.233 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.257 -7.171 -13.315 1.00 0.00 H new TER 974 GLU A 58