USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 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 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 163:sc= -0.0237 (180deg=-0.469) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.0403 (180deg=-0.56) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -165:sc= -0.0885 (180deg=-0.404) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -3.06! C(o=-3.1!,f=-4.2!) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0371 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.311 K(o=-0.31,f=-1.5) USER MOD Single : A 36 LYS NZ :NH3+ 163:sc= -0.0242 (180deg=-0.388) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 178:sc= -1.03 (180deg=-1.13) USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= -0.0101 (180deg=-0.449) USER MOD Single : A 54 ASN : amide:sc= -0.366 X(o=-0.37,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -13.275 -8.705 -11.765 1.00 0.00 N ATOM 2 CA ILE A 5 -12.124 -8.939 -12.643 1.00 0.00 C ATOM 3 C ILE A 5 -10.960 -8.132 -12.115 1.00 0.00 C ATOM 4 O ILE A 5 -10.576 -7.097 -12.687 1.00 0.00 O ATOM 5 CB ILE A 5 -12.509 -8.492 -14.127 1.00 0.00 C ATOM 6 CG1 ILE A 5 -13.249 -7.006 -14.105 1.00 0.00 C ATOM 7 CG2 ILE A 5 -13.481 -9.583 -14.818 1.00 0.00 C ATOM 8 CD1 ILE A 5 -13.149 -6.316 -15.474 1.00 0.00 C ATOM 0 HA ILE A 5 -11.847 -9.993 -12.663 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.592 -8.424 -14.713 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.297 -7.123 -13.829 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.787 -6.378 -13.343 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.731 -9.259 -15.828 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.974 -10.547 -14.861 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -14.395 -9.680 -14.231 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.642 -5.345 -15.429 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.100 -6.178 -15.736 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.634 -6.935 -16.229 1.00 0.00 H new ATOM 20 N MET A 6 -10.374 -8.632 -11.021 1.00 0.00 N ATOM 21 CA MET A 6 -9.191 -7.986 -10.371 1.00 0.00 C ATOM 22 C MET A 6 -9.410 -6.479 -10.225 1.00 0.00 C ATOM 23 O MET A 6 -8.471 -5.701 -10.134 1.00 0.00 O ATOM 24 CB MET A 6 -7.912 -8.260 -11.304 1.00 0.00 C ATOM 25 CG MET A 6 -7.588 -9.791 -11.334 1.00 0.00 C ATOM 26 SD MET A 6 -6.128 -10.095 -12.377 1.00 0.00 S ATOM 27 CE MET A 6 -6.192 -11.900 -12.349 1.00 0.00 C ATOM 0 H MET A 6 -10.689 -9.483 -10.555 1.00 0.00 H new ATOM 0 HA MET A 6 -9.042 -8.401 -9.374 1.00 0.00 H new ATOM 0 HB2 MET A 6 -8.106 -7.901 -12.315 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.052 -7.705 -10.928 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.405 -10.153 -10.322 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.443 -10.345 -11.720 1.00 0.00 H new ATOM 0 HE1 MET A 6 -5.369 -12.302 -12.939 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.107 -12.251 -11.321 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.139 -12.237 -12.770 1.00 0.00 H new ATOM 37 N GLN A 7 -10.691 -6.073 -10.253 1.00 0.00 N ATOM 38 CA GLN A 7 -11.042 -4.680 -10.191 1.00 0.00 C ATOM 39 C GLN A 7 -10.585 -4.090 -8.866 1.00 0.00 C ATOM 40 O GLN A 7 -10.008 -3.002 -8.828 1.00 0.00 O ATOM 41 CB GLN A 7 -12.591 -4.510 -10.342 1.00 0.00 C ATOM 42 CG GLN A 7 -12.994 -2.950 -10.393 1.00 0.00 C ATOM 43 CD GLN A 7 -14.490 -2.790 -10.539 1.00 0.00 C ATOM 44 OE1 GLN A 7 -15.243 -3.210 -9.667 1.00 0.00 O ATOM 45 NE2 GLN A 7 -14.958 -2.206 -11.587 1.00 0.00 N ATOM 0 H GLN A 7 -11.488 -6.706 -10.319 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.546 -4.154 -11.007 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -12.929 -5.007 -11.251 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -13.098 -4.994 -9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.657 -2.452 -9.484 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -12.488 -2.466 -11.228 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -14.322 -1.861 -12.306 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -15.965 -2.089 -11.699 1.00 0.00 H new ATOM 54 N ALA A 8 -10.854 -4.833 -7.775 1.00 0.00 N ATOM 55 CA ALA A 8 -10.500 -4.388 -6.413 1.00 0.00 C ATOM 56 C ALA A 8 -9.006 -4.194 -6.302 1.00 0.00 C ATOM 57 O ALA A 8 -8.525 -3.177 -5.774 1.00 0.00 O ATOM 58 CB ALA A 8 -10.982 -5.465 -5.368 1.00 0.00 C ATOM 0 H ALA A 8 -11.314 -5.742 -7.810 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.992 -3.438 -6.206 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.721 -5.138 -4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.063 -5.585 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.496 -6.418 -5.577 1.00 0.00 H new ATOM 64 N LYS A 9 -8.265 -5.191 -6.792 1.00 0.00 N ATOM 65 CA LYS A 9 -6.804 -5.146 -6.735 1.00 0.00 C ATOM 66 C LYS A 9 -6.244 -3.981 -7.584 1.00 0.00 C ATOM 67 O LYS A 9 -5.314 -3.283 -7.170 1.00 0.00 O ATOM 68 CB LYS A 9 -6.218 -6.508 -7.207 1.00 0.00 C ATOM 69 CG LYS A 9 -4.631 -6.526 -7.022 1.00 0.00 C ATOM 70 CD LYS A 9 -4.014 -7.928 -7.437 1.00 0.00 C ATOM 71 CE LYS A 9 -2.451 -7.908 -7.205 1.00 0.00 C ATOM 72 NZ LYS A 9 -1.874 -6.820 -8.052 1.00 0.00 N ATOM 0 H LYS A 9 -8.648 -6.030 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.503 -4.969 -5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.666 -7.321 -6.636 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.470 -6.676 -8.254 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.184 -5.737 -7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.382 -6.311 -5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.469 -8.725 -6.849 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.234 -8.138 -8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.224 -7.734 -6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.014 -8.871 -7.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.857 -6.990 -8.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.351 -6.809 -8.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.011 -5.903 -7.581 1.00 0.00 H new ATOM 86 N GLU A 10 -6.802 -3.815 -8.776 1.00 0.00 N ATOM 87 CA GLU A 10 -6.369 -2.746 -9.725 1.00 0.00 C ATOM 88 C GLU A 10 -6.667 -1.393 -9.134 1.00 0.00 C ATOM 89 O GLU A 10 -5.862 -0.473 -9.229 1.00 0.00 O ATOM 90 CB GLU A 10 -7.111 -2.964 -11.105 1.00 0.00 C ATOM 91 CG GLU A 10 -6.469 -4.201 -11.918 1.00 0.00 C ATOM 92 CD GLU A 10 -5.039 -3.829 -12.421 1.00 0.00 C ATOM 93 OE1 GLU A 10 -4.932 -2.835 -13.127 1.00 0.00 O ATOM 94 OE2 GLU A 10 -4.084 -4.511 -12.060 1.00 0.00 O ATOM 0 H GLU A 10 -7.560 -4.399 -9.128 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.294 -2.796 -9.900 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.170 -3.152 -10.927 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.045 -2.056 -11.705 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.420 -5.081 -11.277 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.105 -4.459 -12.765 1.00 0.00 H new ATOM 101 N ASP A 11 -7.856 -1.284 -8.551 1.00 0.00 N ATOM 102 CA ASP A 11 -8.298 -0.014 -7.910 1.00 0.00 C ATOM 103 C ASP A 11 -7.364 0.347 -6.765 1.00 0.00 C ATOM 104 O ASP A 11 -7.017 1.523 -6.570 1.00 0.00 O ATOM 105 CB ASP A 11 -9.788 -0.145 -7.395 1.00 0.00 C ATOM 106 CG ASP A 11 -10.774 0.141 -8.548 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.788 -0.627 -9.487 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.476 1.145 -8.479 1.00 0.00 O ATOM 0 H ASP A 11 -8.537 -2.041 -8.500 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.262 0.784 -8.651 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.958 -1.147 -7.001 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.961 0.554 -6.576 1.00 0.00 H new ATOM 113 N PHE A 12 -6.959 -0.684 -5.997 1.00 0.00 N ATOM 114 CA PHE A 12 -6.073 -0.494 -4.865 1.00 0.00 C ATOM 115 C PHE A 12 -4.716 0.012 -5.336 1.00 0.00 C ATOM 116 O PHE A 12 -4.175 0.989 -4.823 1.00 0.00 O ATOM 117 CB PHE A 12 -5.923 -1.837 -4.086 1.00 0.00 C ATOM 118 CG PHE A 12 -5.096 -1.559 -2.785 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.747 -1.007 -1.639 1.00 0.00 C ATOM 120 CD2 PHE A 12 -3.685 -1.803 -2.738 1.00 0.00 C ATOM 121 CE1 PHE A 12 -5.015 -0.727 -0.478 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.967 -1.519 -1.561 1.00 0.00 C ATOM 123 CZ PHE A 12 -3.629 -0.989 -0.434 1.00 0.00 C ATOM 0 H PHE A 12 -7.240 -1.652 -6.152 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.499 0.254 -4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.903 -2.242 -3.834 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.420 -2.581 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.808 -0.805 -1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.175 -2.203 -3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.512 -0.310 0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.904 -1.708 -1.521 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.072 -0.782 0.468 1.00 0.00 H new ATOM 133 N LYS A 13 -4.167 -0.679 -6.334 1.00 0.00 N ATOM 134 CA LYS A 13 -2.873 -0.337 -6.877 1.00 0.00 C ATOM 135 C LYS A 13 -2.890 1.054 -7.483 1.00 0.00 C ATOM 136 O LYS A 13 -1.948 1.852 -7.310 1.00 0.00 O ATOM 137 CB LYS A 13 -2.479 -1.392 -7.960 1.00 0.00 C ATOM 138 CG LYS A 13 -1.001 -1.087 -8.491 1.00 0.00 C ATOM 139 CD LYS A 13 -0.520 -2.158 -9.544 1.00 0.00 C ATOM 140 CE LYS A 13 0.947 -1.835 -10.024 1.00 0.00 C ATOM 141 NZ LYS A 13 1.329 -2.860 -10.971 1.00 0.00 N ATOM 0 H LYS A 13 -4.610 -1.483 -6.779 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.138 -0.342 -6.072 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.525 -2.396 -7.538 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.188 -1.361 -8.788 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.976 -0.096 -8.944 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.309 -1.070 -7.649 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.554 -3.154 -9.101 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.196 -2.166 -10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.991 -0.849 -10.487 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.633 -1.820 -9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.295 -2.677 -11.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.294 -3.791 -10.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.672 -2.850 -11.777 1.00 0.00 H new ATOM 155 N LYS A 14 -3.958 1.309 -8.224 1.00 0.00 N ATOM 156 CA LYS A 14 -4.125 2.562 -8.910 1.00 0.00 C ATOM 157 C LYS A 14 -4.117 3.702 -7.902 1.00 0.00 C ATOM 158 O LYS A 14 -3.616 4.796 -8.177 1.00 0.00 O ATOM 159 CB LYS A 14 -5.472 2.572 -9.703 1.00 0.00 C ATOM 160 CG LYS A 14 -5.614 3.925 -10.554 1.00 0.00 C ATOM 161 CD LYS A 14 -6.931 3.923 -11.424 1.00 0.00 C ATOM 162 CE LYS A 14 -7.031 5.256 -12.257 1.00 0.00 C ATOM 163 NZ LYS A 14 -8.228 5.185 -13.054 1.00 0.00 N ATOM 0 H LYS A 14 -4.725 0.650 -8.360 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.302 2.691 -9.613 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.515 1.710 -10.369 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.309 2.482 -9.011 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.623 4.781 -9.880 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.747 4.040 -11.204 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.931 3.064 -12.096 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.803 3.822 -10.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.064 6.120 -11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.154 5.376 -12.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.322 6.054 -13.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.173 4.364 -13.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.055 5.085 -12.431 1.00 0.00 H new ATOM 177 N MET A 15 -4.695 3.447 -6.746 1.00 0.00 N ATOM 178 CA MET A 15 -4.769 4.452 -5.707 1.00 0.00 C ATOM 179 C MET A 15 -3.363 4.690 -5.108 1.00 0.00 C ATOM 180 O MET A 15 -2.980 5.815 -4.844 1.00 0.00 O ATOM 181 CB MET A 15 -5.767 3.990 -4.580 1.00 0.00 C ATOM 182 CG MET A 15 -5.936 5.113 -3.450 1.00 0.00 C ATOM 183 SD MET A 15 -6.822 6.536 -4.167 1.00 0.00 S ATOM 184 CE MET A 15 -6.722 7.660 -2.763 1.00 0.00 C ATOM 0 H MET A 15 -5.120 2.552 -6.503 1.00 0.00 H new ATOM 0 HA MET A 15 -5.134 5.384 -6.138 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.738 3.767 -5.021 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.404 3.068 -4.127 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.489 4.713 -2.600 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.960 5.424 -3.078 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.428 8.479 -2.901 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.966 7.121 -1.847 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.711 8.061 -2.690 1.00 0.00 H new ATOM 194 N MET A 16 -2.636 3.590 -4.870 1.00 0.00 N ATOM 195 CA MET A 16 -1.286 3.638 -4.223 1.00 0.00 C ATOM 196 C MET A 16 -0.278 4.431 -5.042 1.00 0.00 C ATOM 197 O MET A 16 0.501 5.226 -4.488 1.00 0.00 O ATOM 198 CB MET A 16 -0.772 2.161 -4.047 1.00 0.00 C ATOM 199 CG MET A 16 -1.523 1.425 -2.866 1.00 0.00 C ATOM 200 SD MET A 16 -1.010 2.119 -1.243 1.00 0.00 S ATOM 201 CE MET A 16 0.375 0.997 -0.867 1.00 0.00 C ATOM 0 H MET A 16 -2.946 2.649 -5.110 1.00 0.00 H new ATOM 0 HA MET A 16 -1.384 4.142 -3.261 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.922 1.609 -4.975 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.300 2.168 -3.850 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.601 1.533 -2.990 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.304 0.358 -2.897 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.814 1.270 0.093 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.010 -0.029 -0.820 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.131 1.078 -1.648 1.00 0.00 H new ATOM 211 N GLU A 17 -0.283 4.213 -6.336 1.00 0.00 N ATOM 212 CA GLU A 17 0.657 4.908 -7.234 1.00 0.00 C ATOM 213 C GLU A 17 0.305 6.403 -7.336 1.00 0.00 C ATOM 214 O GLU A 17 1.187 7.261 -7.424 1.00 0.00 O ATOM 215 CB GLU A 17 0.644 4.199 -8.657 1.00 0.00 C ATOM 216 CG GLU A 17 -0.666 4.558 -9.500 1.00 0.00 C ATOM 217 CD GLU A 17 -0.783 3.741 -10.797 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.150 3.038 -11.136 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.819 3.855 -11.436 1.00 0.00 O ATOM 0 H GLU A 17 -0.918 3.566 -6.805 1.00 0.00 H new ATOM 0 HA GLU A 17 1.666 4.846 -6.828 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.529 4.499 -9.219 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.703 3.119 -8.523 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.548 4.382 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.655 5.620 -9.745 1.00 0.00 H new ATOM 226 N GLU A 18 -1.034 6.677 -7.306 1.00 0.00 N ATOM 227 CA GLU A 18 -1.566 8.058 -7.399 1.00 0.00 C ATOM 228 C GLU A 18 -1.522 8.755 -6.063 1.00 0.00 C ATOM 229 O GLU A 18 -1.614 9.988 -6.023 1.00 0.00 O ATOM 230 CB GLU A 18 -3.077 8.040 -7.904 1.00 0.00 C ATOM 231 CG GLU A 18 -3.169 7.625 -9.451 1.00 0.00 C ATOM 232 CD GLU A 18 -4.630 7.553 -9.945 1.00 0.00 C ATOM 233 OE1 GLU A 18 -5.532 7.819 -9.165 1.00 0.00 O ATOM 234 OE2 GLU A 18 -4.811 7.233 -11.108 1.00 0.00 O ATOM 0 H GLU A 18 -1.754 5.960 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.937 8.597 -8.108 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.656 7.339 -7.302 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.522 9.025 -7.762 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.618 8.347 -10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.689 6.657 -9.596 1.00 0.00 H new ATOM 241 N ALA A 19 -1.389 7.958 -4.978 1.00 0.00 N ATOM 242 CA ALA A 19 -1.361 8.505 -3.613 1.00 0.00 C ATOM 243 C ALA A 19 0.053 8.690 -3.179 1.00 0.00 C ATOM 244 O ALA A 19 0.289 8.986 -2.002 1.00 0.00 O ATOM 245 CB ALA A 19 -2.059 7.507 -2.624 1.00 0.00 C ATOM 0 H ALA A 19 -1.300 6.943 -5.026 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.885 9.461 -3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.035 7.918 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.094 7.356 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.533 6.552 -2.639 1.00 0.00 H new ATOM 251 N LYS A 20 1.013 8.457 -4.117 1.00 0.00 N ATOM 252 CA LYS A 20 2.444 8.511 -3.804 1.00 0.00 C ATOM 253 C LYS A 20 2.704 9.433 -2.601 1.00 0.00 C ATOM 254 O LYS A 20 2.332 10.615 -2.642 1.00 0.00 O ATOM 255 CB LYS A 20 3.224 9.047 -5.032 1.00 0.00 C ATOM 256 CG LYS A 20 4.814 8.757 -4.885 1.00 0.00 C ATOM 257 CD LYS A 20 5.602 9.195 -6.195 1.00 0.00 C ATOM 258 CE LYS A 20 5.597 10.784 -6.376 1.00 0.00 C ATOM 259 NZ LYS A 20 6.474 11.111 -7.466 1.00 0.00 N ATOM 0 H LYS A 20 0.808 8.231 -5.090 1.00 0.00 H new ATOM 0 HA LYS A 20 2.781 7.504 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.848 8.576 -5.940 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.054 10.119 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.207 9.297 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.977 7.696 -4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.630 8.837 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.148 8.727 -7.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.587 11.141 -6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.929 11.273 -5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.487 12.142 -7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.435 10.778 -7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.135 10.650 -8.335 1.00 0.00 H new ATOM 273 N PHE A 21 3.288 8.861 -1.549 1.00 0.00 N ATOM 274 CA PHE A 21 3.554 9.572 -0.291 1.00 0.00 C ATOM 275 C PHE A 21 4.920 9.254 0.185 1.00 0.00 C ATOM 276 O PHE A 21 5.618 8.393 -0.414 1.00 0.00 O ATOM 277 CB PHE A 21 2.459 9.142 0.749 1.00 0.00 C ATOM 278 CG PHE A 21 2.538 7.570 0.950 1.00 0.00 C ATOM 279 CD1 PHE A 21 1.844 6.684 0.056 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.307 7.009 2.001 1.00 0.00 C ATOM 281 CE1 PHE A 21 1.921 5.299 0.227 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.372 5.613 2.158 1.00 0.00 C ATOM 283 CZ PHE A 21 2.676 4.765 1.271 1.00 0.00 C ATOM 0 H PHE A 21 3.593 7.888 -1.541 1.00 0.00 H new ATOM 0 HA PHE A 21 3.505 10.652 -0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.618 9.653 1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.469 9.428 0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.258 7.092 -0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.843 7.654 2.681 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.395 4.642 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.957 5.189 2.961 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.728 3.694 1.401 1.00 0.00 H new ATOM 293 N ASN A 22 5.330 9.986 1.268 1.00 0.00 N ATOM 294 CA ASN A 22 6.655 9.832 1.858 1.00 0.00 C ATOM 295 C ASN A 22 6.997 8.306 1.956 1.00 0.00 C ATOM 296 O ASN A 22 6.402 7.600 2.774 1.00 0.00 O ATOM 297 CB ASN A 22 6.695 10.498 3.273 1.00 0.00 C ATOM 298 CG ASN A 22 6.523 12.004 3.104 1.00 0.00 C ATOM 299 OD1 ASN A 22 7.476 12.773 3.276 1.00 0.00 O ATOM 300 ND2 ASN A 22 5.378 12.453 2.713 1.00 0.00 N ATOM 0 H ASN A 22 4.746 10.681 1.733 1.00 0.00 H new ATOM 0 HA ASN A 22 7.397 10.326 1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.903 10.095 3.904 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.641 10.278 3.769 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.253 13.451 2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.598 11.810 2.574 1.00 0.00 H new ATOM 307 N PRO A 23 7.941 7.784 1.122 1.00 0.00 N ATOM 308 CA PRO A 23 8.323 6.300 1.134 1.00 0.00 C ATOM 309 C PRO A 23 8.809 5.812 2.498 1.00 0.00 C ATOM 310 O PRO A 23 8.628 4.632 2.841 1.00 0.00 O ATOM 311 CB PRO A 23 9.488 6.226 0.078 1.00 0.00 C ATOM 312 CG PRO A 23 9.274 7.441 -0.831 1.00 0.00 C ATOM 313 CD PRO A 23 8.743 8.535 0.073 1.00 0.00 C ATOM 0 HA PRO A 23 7.468 5.663 0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.464 6.262 0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.448 5.296 -0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.207 7.744 -1.307 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.567 7.214 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.553 9.109 0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.120 9.241 -0.477 1.00 0.00 H new ATOM 321 N ARG A 24 9.453 6.723 3.237 1.00 0.00 N ATOM 322 CA ARG A 24 10.027 6.396 4.574 1.00 0.00 C ATOM 323 C ARG A 24 8.945 6.264 5.637 1.00 0.00 C ATOM 324 O ARG A 24 9.245 5.866 6.772 1.00 0.00 O ATOM 325 CB ARG A 24 11.063 7.491 4.984 1.00 0.00 C ATOM 326 CG ARG A 24 10.358 8.948 5.070 1.00 0.00 C ATOM 327 CD ARG A 24 11.369 10.045 5.523 1.00 0.00 C ATOM 328 NE ARG A 24 10.652 11.331 5.570 1.00 0.00 N ATOM 329 CZ ARG A 24 10.434 12.084 4.469 1.00 0.00 C ATOM 330 NH1 ARG A 24 10.791 11.652 3.273 1.00 0.00 N ATOM 331 NH2 ARG A 24 9.813 13.207 4.588 1.00 0.00 N ATOM 0 H ARG A 24 9.596 7.690 2.946 1.00 0.00 H new ATOM 0 HA ARG A 24 10.528 5.431 4.500 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.504 7.238 5.948 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.876 7.518 4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.945 9.212 4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.524 8.909 5.770 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.782 9.802 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.207 10.101 4.829 1.00 0.00 H new ATOM 0 HE ARG A 24 10.306 11.666 6.469 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.237 10.740 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.621 12.230 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.493 13.518 5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.642 13.785 3.765 1.00 0.00 H new ATOM 345 N ALA A 25 7.680 6.562 5.250 1.00 0.00 N ATOM 346 CA ALA A 25 6.532 6.451 6.170 1.00 0.00 C ATOM 347 C ALA A 25 6.219 4.974 6.299 1.00 0.00 C ATOM 348 O ALA A 25 6.617 4.190 5.435 1.00 0.00 O ATOM 349 CB ALA A 25 5.302 7.241 5.628 1.00 0.00 C ATOM 0 H ALA A 25 7.435 6.879 4.312 1.00 0.00 H new ATOM 0 HA ALA A 25 6.771 6.882 7.142 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.470 7.142 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.564 8.294 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.011 6.840 4.657 1.00 0.00 H new ATOM 355 N THR A 26 5.508 4.621 7.370 1.00 0.00 N ATOM 356 CA THR A 26 5.118 3.236 7.657 1.00 0.00 C ATOM 357 C THR A 26 3.700 3.031 7.205 1.00 0.00 C ATOM 358 O THR A 26 2.963 3.991 6.909 1.00 0.00 O ATOM 359 CB THR A 26 5.256 2.967 9.211 1.00 0.00 C ATOM 360 OG1 THR A 26 4.320 3.783 9.904 1.00 0.00 O ATOM 361 CG2 THR A 26 6.719 3.317 9.714 1.00 0.00 C ATOM 0 H THR A 26 5.183 5.290 8.068 1.00 0.00 H new ATOM 0 HA THR A 26 5.765 2.538 7.126 1.00 0.00 H new ATOM 0 HB THR A 26 5.062 1.912 9.405 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.396 3.622 10.868 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.791 3.125 10.784 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.444 2.698 9.184 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.929 4.369 9.519 1.00 0.00 H new ATOM 369 N PHE A 27 3.316 1.762 7.157 1.00 0.00 N ATOM 370 CA PHE A 27 1.980 1.335 6.765 1.00 0.00 C ATOM 371 C PHE A 27 0.922 1.915 7.730 1.00 0.00 C ATOM 372 O PHE A 27 -0.125 2.383 7.297 1.00 0.00 O ATOM 373 CB PHE A 27 1.900 -0.207 6.736 1.00 0.00 C ATOM 374 CG PHE A 27 0.426 -0.618 6.350 1.00 0.00 C ATOM 375 CD1 PHE A 27 -0.026 -0.438 5.006 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.492 -1.121 7.333 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.340 -0.764 4.652 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.805 -1.442 6.961 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.228 -1.270 5.625 1.00 0.00 C ATOM 0 H PHE A 27 3.936 0.987 7.394 1.00 0.00 H new ATOM 0 HA PHE A 27 1.773 1.713 5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.609 -0.611 6.013 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.167 -0.620 7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.650 -0.048 4.260 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.172 -1.252 8.356 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.675 -0.628 3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.496 -1.822 7.699 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.239 -1.528 5.346 1.00 0.00 H new ATOM 389 N SER A 28 1.210 1.845 9.041 1.00 0.00 N ATOM 390 CA SER A 28 0.287 2.340 10.093 1.00 0.00 C ATOM 391 C SER A 28 -0.057 3.825 9.847 1.00 0.00 C ATOM 392 O SER A 28 -1.213 4.223 9.998 1.00 0.00 O ATOM 393 CB SER A 28 0.967 2.176 11.497 1.00 0.00 C ATOM 394 OG SER A 28 1.221 0.814 11.718 1.00 0.00 O ATOM 0 H SER A 28 2.077 1.450 9.405 1.00 0.00 H new ATOM 0 HA SER A 28 -0.635 1.760 10.063 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.896 2.745 11.535 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.319 2.571 12.279 1.00 0.00 H new ATOM 0 HG SER A 28 1.648 0.699 12.593 1.00 0.00 H new ATOM 400 N GLU A 29 0.944 4.613 9.456 1.00 0.00 N ATOM 401 CA GLU A 29 0.733 6.058 9.169 1.00 0.00 C ATOM 402 C GLU A 29 -0.097 6.247 7.909 1.00 0.00 C ATOM 403 O GLU A 29 -1.025 7.076 7.858 1.00 0.00 O ATOM 404 CB GLU A 29 2.125 6.755 8.998 1.00 0.00 C ATOM 405 CG GLU A 29 2.925 6.769 10.381 1.00 0.00 C ATOM 406 CD GLU A 29 4.333 7.396 10.223 1.00 0.00 C ATOM 407 OE1 GLU A 29 4.669 7.821 9.123 1.00 0.00 O ATOM 408 OE2 GLU A 29 5.044 7.435 11.210 1.00 0.00 O ATOM 0 H GLU A 29 1.904 4.293 9.328 1.00 0.00 H new ATOM 0 HA GLU A 29 0.191 6.507 10.002 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.708 6.232 8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.985 7.776 8.643 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.358 7.330 11.124 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.021 5.750 10.756 1.00 0.00 H new ATOM 415 N PHE A 30 0.245 5.475 6.870 1.00 0.00 N ATOM 416 CA PHE A 30 -0.461 5.546 5.593 1.00 0.00 C ATOM 417 C PHE A 30 -1.937 5.095 5.744 1.00 0.00 C ATOM 418 O PHE A 30 -2.860 5.747 5.232 1.00 0.00 O ATOM 419 CB PHE A 30 0.276 4.646 4.558 1.00 0.00 C ATOM 420 CG PHE A 30 -0.505 4.725 3.199 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.374 5.882 2.376 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.405 3.675 2.795 1.00 0.00 C ATOM 423 CE1 PHE A 30 -1.102 5.980 1.179 1.00 0.00 C ATOM 424 CE2 PHE A 30 -2.128 3.794 1.599 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.975 4.941 0.790 1.00 0.00 C ATOM 0 H PHE A 30 1.006 4.796 6.892 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.466 6.580 5.247 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.305 4.982 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.320 3.616 4.912 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.286 6.684 2.673 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.523 2.797 3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.994 6.854 0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.803 3.007 1.296 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.530 5.024 -0.133 1.00 0.00 H new ATOM 435 N ALA A 31 -2.120 3.957 6.445 1.00 0.00 N ATOM 436 CA ALA A 31 -3.455 3.366 6.686 1.00 0.00 C ATOM 437 C ALA A 31 -4.300 4.304 7.532 1.00 0.00 C ATOM 438 O ALA A 31 -5.476 4.441 7.284 1.00 0.00 O ATOM 439 CB ALA A 31 -3.313 1.984 7.403 1.00 0.00 C ATOM 0 H ALA A 31 -1.354 3.425 6.857 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.948 3.217 5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.302 1.560 7.575 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.732 1.307 6.777 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.806 2.120 8.358 1.00 0.00 H new ATOM 445 N ALA A 32 -3.677 4.944 8.527 1.00 0.00 N ATOM 446 CA ALA A 32 -4.384 5.892 9.439 1.00 0.00 C ATOM 447 C ALA A 32 -5.000 7.029 8.645 1.00 0.00 C ATOM 448 O ALA A 32 -6.117 7.481 8.955 1.00 0.00 O ATOM 449 CB ALA A 32 -3.360 6.480 10.488 1.00 0.00 C ATOM 0 H ALA A 32 -2.684 4.833 8.733 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.176 5.353 9.959 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.877 7.172 11.153 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.931 5.667 11.073 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.564 7.008 9.963 1.00 0.00 H new ATOM 455 N LYS A 33 -4.284 7.478 7.619 1.00 0.00 N ATOM 456 CA LYS A 33 -4.764 8.562 6.777 1.00 0.00 C ATOM 457 C LYS A 33 -5.924 8.104 5.851 1.00 0.00 C ATOM 458 O LYS A 33 -6.891 8.859 5.658 1.00 0.00 O ATOM 459 CB LYS A 33 -3.590 9.115 5.928 1.00 0.00 C ATOM 460 CG LYS A 33 -4.061 10.420 5.119 1.00 0.00 C ATOM 461 CD LYS A 33 -2.871 11.055 4.305 1.00 0.00 C ATOM 462 CE LYS A 33 -3.358 12.343 3.547 1.00 0.00 C ATOM 463 NZ LYS A 33 -2.224 12.895 2.847 1.00 0.00 N ATOM 0 H LYS A 33 -3.372 7.107 7.353 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.155 9.347 7.425 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.748 9.363 6.575 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.243 8.351 5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.869 10.155 4.437 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.461 11.157 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.054 11.309 4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.481 10.330 3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.156 12.096 2.847 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.764 13.070 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.516 13.751 2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.479 13.138 3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.859 12.194 2.171 1.00 0.00 H new ATOM 477 N HIS A 34 -5.778 6.888 5.275 1.00 0.00 N ATOM 478 CA HIS A 34 -6.780 6.335 4.323 1.00 0.00 C ATOM 479 C HIS A 34 -7.736 5.428 5.050 1.00 0.00 C ATOM 480 O HIS A 34 -8.558 4.786 4.432 1.00 0.00 O ATOM 481 CB HIS A 34 -6.027 5.557 3.179 1.00 0.00 C ATOM 482 CG HIS A 34 -5.256 6.553 2.334 1.00 0.00 C ATOM 483 ND1 HIS A 34 -4.016 7.035 2.713 1.00 0.00 N ATOM 484 CD2 HIS A 34 -5.551 7.168 1.144 1.00 0.00 C ATOM 485 CE1 HIS A 34 -3.617 7.899 1.765 1.00 0.00 C ATOM 486 NE2 HIS A 34 -4.518 8.013 0.786 1.00 0.00 N ATOM 0 H HIS A 34 -4.984 6.272 5.449 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.357 7.146 3.880 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.347 4.821 3.608 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.740 5.011 2.562 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.500 6.781 3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.455 7.015 0.573 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.681 8.437 1.791 1.00 0.00 H new ATOM 494 N ALA A 35 -7.580 5.313 6.379 1.00 0.00 N ATOM 495 CA ALA A 35 -8.413 4.396 7.207 1.00 0.00 C ATOM 496 C ALA A 35 -9.897 4.638 6.931 1.00 0.00 C ATOM 497 O ALA A 35 -10.694 3.691 6.899 1.00 0.00 O ATOM 498 CB ALA A 35 -8.128 4.634 8.739 1.00 0.00 C ATOM 0 H ALA A 35 -6.888 5.839 6.912 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.157 3.369 6.945 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.743 3.958 9.333 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.075 4.444 8.947 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.369 5.665 8.998 1.00 0.00 H new ATOM 504 N LYS A 36 -10.256 5.922 6.733 1.00 0.00 N ATOM 505 CA LYS A 36 -11.672 6.321 6.474 1.00 0.00 C ATOM 506 C LYS A 36 -12.050 6.086 5.042 1.00 0.00 C ATOM 507 O LYS A 36 -13.232 6.183 4.694 1.00 0.00 O ATOM 508 CB LYS A 36 -11.831 7.828 6.802 1.00 0.00 C ATOM 509 CG LYS A 36 -11.547 8.079 8.342 1.00 0.00 C ATOM 510 CD LYS A 36 -11.720 9.629 8.708 1.00 0.00 C ATOM 511 CE LYS A 36 -11.482 9.852 10.248 1.00 0.00 C ATOM 512 NZ LYS A 36 -10.083 9.445 10.558 1.00 0.00 N ATOM 0 H LYS A 36 -9.598 6.702 6.745 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.326 5.717 7.102 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -11.142 8.416 6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.838 8.159 6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -12.230 7.480 8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.536 7.753 8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.014 10.227 8.133 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.720 9.966 8.434 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.643 10.897 10.512 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -12.189 9.264 10.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.803 9.840 11.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.023 8.407 10.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.445 9.804 9.819 1.00 0.00 H new ATOM 526 N ASP A 37 -11.050 5.781 4.196 1.00 0.00 N ATOM 527 CA ASP A 37 -11.302 5.539 2.783 1.00 0.00 C ATOM 528 C ASP A 37 -12.138 4.250 2.655 1.00 0.00 C ATOM 529 O ASP A 37 -11.937 3.306 3.417 1.00 0.00 O ATOM 530 CB ASP A 37 -9.946 5.399 1.985 1.00 0.00 C ATOM 531 CG ASP A 37 -10.193 5.572 0.483 1.00 0.00 C ATOM 532 OD1 ASP A 37 -10.965 4.795 -0.054 1.00 0.00 O ATOM 533 OD2 ASP A 37 -9.623 6.479 -0.095 1.00 0.00 O ATOM 0 H ASP A 37 -10.072 5.699 4.472 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.846 6.382 2.358 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.233 6.147 2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.502 4.422 2.177 1.00 0.00 H new ATOM 538 N SER A 38 -13.086 4.242 1.714 1.00 0.00 N ATOM 539 CA SER A 38 -13.971 3.071 1.475 1.00 0.00 C ATOM 540 C SER A 38 -13.175 1.876 0.926 1.00 0.00 C ATOM 541 O SER A 38 -13.504 0.724 1.175 1.00 0.00 O ATOM 542 CB SER A 38 -15.091 3.474 0.481 1.00 0.00 C ATOM 543 OG SER A 38 -14.489 3.903 -0.737 1.00 0.00 O ATOM 0 H SER A 38 -13.270 5.032 1.096 1.00 0.00 H new ATOM 0 HA SER A 38 -14.413 2.765 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 38 -15.755 2.629 0.297 1.00 0.00 H new ATOM 0 HB3 SER A 38 -15.701 4.273 0.903 1.00 0.00 H new ATOM 0 HG SER A 38 -15.188 4.159 -1.375 1.00 0.00 H new ATOM 549 N ARG A 39 -12.119 2.174 0.185 1.00 0.00 N ATOM 550 CA ARG A 39 -11.235 1.132 -0.417 1.00 0.00 C ATOM 551 C ARG A 39 -10.446 0.403 0.648 1.00 0.00 C ATOM 552 O ARG A 39 -9.962 -0.708 0.410 1.00 0.00 O ATOM 553 CB ARG A 39 -10.248 1.794 -1.435 1.00 0.00 C ATOM 554 CG ARG A 39 -11.038 2.259 -2.753 1.00 0.00 C ATOM 555 CD ARG A 39 -10.048 2.952 -3.762 1.00 0.00 C ATOM 556 NE ARG A 39 -9.592 4.234 -3.160 1.00 0.00 N ATOM 557 CZ ARG A 39 -10.341 5.369 -3.211 1.00 0.00 C ATOM 558 NH1 ARG A 39 -11.537 5.356 -3.742 1.00 0.00 N ATOM 559 NH2 ARG A 39 -9.889 6.463 -2.678 1.00 0.00 N ATOM 0 H ARG A 39 -11.834 3.130 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.868 0.410 -0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.760 2.652 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.463 1.087 -1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.509 1.398 -3.227 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.837 2.950 -2.483 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.196 2.303 -3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.543 3.135 -4.716 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.686 4.263 -2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.916 4.489 -4.123 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.090 6.213 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.976 6.469 -2.223 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.447 7.316 -2.714 1.00 0.00 H new ATOM 573 N PHE A 40 -10.305 1.047 1.804 1.00 0.00 N ATOM 574 CA PHE A 40 -9.532 0.460 2.907 1.00 0.00 C ATOM 575 C PHE A 40 -10.288 -0.732 3.539 1.00 0.00 C ATOM 576 O PHE A 40 -9.733 -1.835 3.700 1.00 0.00 O ATOM 577 CB PHE A 40 -9.249 1.542 3.969 1.00 0.00 C ATOM 578 CG PHE A 40 -8.273 0.965 5.021 1.00 0.00 C ATOM 579 CD1 PHE A 40 -6.881 0.941 4.735 1.00 0.00 C ATOM 580 CD2 PHE A 40 -8.758 0.407 6.258 1.00 0.00 C ATOM 581 CE1 PHE A 40 -5.992 0.396 5.656 1.00 0.00 C ATOM 582 CE2 PHE A 40 -7.848 -0.134 7.174 1.00 0.00 C ATOM 583 CZ PHE A 40 -6.469 -0.140 6.880 1.00 0.00 C ATOM 0 H PHE A 40 -10.708 1.962 2.005 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.587 0.085 2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.819 2.427 3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -10.178 1.854 4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.514 1.346 3.803 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -9.816 0.406 6.477 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.934 0.381 5.438 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -8.203 -0.547 8.107 1.00 0.00 H new ATOM 0 HZ PHE A 40 -5.771 -0.556 7.592 1.00 0.00 H new ATOM 593 N LYS A 41 -11.543 -0.481 3.909 1.00 0.00 N ATOM 594 CA LYS A 41 -12.395 -1.506 4.567 1.00 0.00 C ATOM 595 C LYS A 41 -12.910 -2.518 3.546 1.00 0.00 C ATOM 596 O LYS A 41 -13.452 -3.557 3.932 1.00 0.00 O ATOM 597 CB LYS A 41 -13.619 -0.797 5.260 1.00 0.00 C ATOM 598 CG LYS A 41 -14.674 -0.284 4.166 1.00 0.00 C ATOM 599 CD LYS A 41 -15.899 0.462 4.841 1.00 0.00 C ATOM 600 CE LYS A 41 -17.056 0.671 3.776 1.00 0.00 C ATOM 601 NZ LYS A 41 -16.511 1.425 2.624 1.00 0.00 N ATOM 0 H LYS A 41 -12.004 0.418 3.770 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.796 -2.034 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.107 -1.491 5.945 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.268 0.045 5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.177 0.390 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -15.038 -1.132 3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -16.270 -0.120 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.577 1.426 5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -17.445 -0.293 3.447 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.888 1.215 4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.251 1.540 1.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -16.190 2.362 2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -15.708 0.904 2.217 1.00 0.00 H new ATOM 615 N ALA A 42 -12.759 -2.188 2.229 1.00 0.00 N ATOM 616 CA ALA A 42 -13.215 -3.061 1.124 1.00 0.00 C ATOM 617 C ALA A 42 -12.444 -4.373 1.165 1.00 0.00 C ATOM 618 O ALA A 42 -13.002 -5.429 0.867 1.00 0.00 O ATOM 619 CB ALA A 42 -13.022 -2.337 -0.258 1.00 0.00 C ATOM 0 H ALA A 42 -12.323 -1.321 1.915 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.277 -3.275 1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.361 -2.991 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.603 -1.415 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.967 -2.103 -0.402 1.00 0.00 H new ATOM 625 N ILE A 43 -11.171 -4.294 1.534 1.00 0.00 N ATOM 626 CA ILE A 43 -10.312 -5.488 1.612 1.00 0.00 C ATOM 627 C ILE A 43 -10.392 -6.013 3.041 1.00 0.00 C ATOM 628 O ILE A 43 -10.093 -5.291 3.999 1.00 0.00 O ATOM 629 CB ILE A 43 -8.819 -5.088 1.303 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.714 -4.384 -0.165 1.00 0.00 C ATOM 631 CG2 ILE A 43 -7.868 -6.429 1.335 1.00 0.00 C ATOM 632 CD1 ILE A 43 -7.327 -3.724 -0.384 1.00 0.00 C ATOM 0 H ILE A 43 -10.704 -3.422 1.785 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.637 -6.240 0.893 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.482 -4.381 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.889 -5.130 -0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.496 -3.631 -0.265 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -6.837 -6.149 1.121 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -7.922 -6.890 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -8.214 -7.139 0.584 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -7.294 -3.265 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -7.163 -2.960 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -6.547 -4.482 -0.310 1.00 0.00 H new ATOM 644 N GLU A 44 -10.798 -7.288 3.155 1.00 0.00 N ATOM 645 CA GLU A 44 -10.932 -7.975 4.453 1.00 0.00 C ATOM 646 C GLU A 44 -9.571 -8.281 5.056 1.00 0.00 C ATOM 647 O GLU A 44 -9.337 -8.057 6.251 1.00 0.00 O ATOM 648 CB GLU A 44 -11.725 -9.315 4.229 1.00 0.00 C ATOM 649 CG GLU A 44 -13.247 -8.985 3.787 1.00 0.00 C ATOM 650 CD GLU A 44 -13.326 -8.428 2.327 1.00 0.00 C ATOM 651 OE1 GLU A 44 -12.651 -8.978 1.462 1.00 0.00 O ATOM 652 OE2 GLU A 44 -14.043 -7.458 2.108 1.00 0.00 O ATOM 0 H GLU A 44 -11.042 -7.871 2.354 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.466 -7.325 5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.235 -9.914 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.723 -9.907 5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.851 -9.889 3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.675 -8.257 4.476 1.00 0.00 H new ATOM 659 N LYS A 45 -8.661 -8.816 4.214 1.00 0.00 N ATOM 660 CA LYS A 45 -7.310 -9.191 4.663 1.00 0.00 C ATOM 661 C LYS A 45 -6.437 -7.982 4.741 1.00 0.00 C ATOM 662 O LYS A 45 -6.415 -7.170 3.830 1.00 0.00 O ATOM 663 CB LYS A 45 -6.692 -10.207 3.659 1.00 0.00 C ATOM 664 CG LYS A 45 -7.533 -11.561 3.661 1.00 0.00 C ATOM 665 CD LYS A 45 -6.915 -12.615 2.621 1.00 0.00 C ATOM 666 CE LYS A 45 -7.776 -13.935 2.605 1.00 0.00 C ATOM 667 NZ LYS A 45 -7.754 -14.510 3.979 1.00 0.00 N ATOM 0 H LYS A 45 -8.839 -8.996 3.226 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.381 -9.644 5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.681 -9.778 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.656 -10.413 3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.537 -11.991 4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.570 -11.351 3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.888 -12.178 1.623 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.886 -12.847 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.799 -13.720 2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.370 -14.647 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.057 -15.504 3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.789 -14.456 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.400 -13.972 4.591 1.00 0.00 H new ATOM 681 N MET A 46 -5.706 -7.896 5.822 1.00 0.00 N ATOM 682 CA MET A 46 -4.772 -6.788 6.082 1.00 0.00 C ATOM 683 C MET A 46 -3.358 -7.190 5.692 1.00 0.00 C ATOM 684 O MET A 46 -2.508 -6.336 5.428 1.00 0.00 O ATOM 685 CB MET A 46 -4.837 -6.395 7.615 1.00 0.00 C ATOM 686 CG MET A 46 -4.773 -7.689 8.536 1.00 0.00 C ATOM 687 SD MET A 46 -4.673 -7.196 10.283 1.00 0.00 S ATOM 688 CE MET A 46 -4.609 -8.864 10.999 1.00 0.00 C ATOM 0 H MET A 46 -5.730 -8.593 6.566 1.00 0.00 H new ATOM 0 HA MET A 46 -5.058 -5.925 5.481 1.00 0.00 H new ATOM 0 HB2 MET A 46 -4.009 -5.729 7.859 1.00 0.00 H new ATOM 0 HB3 MET A 46 -5.757 -5.847 7.815 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.656 -8.307 8.373 1.00 0.00 H new ATOM 0 HG3 MET A 46 -3.907 -8.294 8.269 1.00 0.00 H new ATOM 0 HE1 MET A 46 -4.544 -8.792 12.085 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.510 -9.412 10.725 1.00 0.00 H new ATOM 0 HE3 MET A 46 -3.734 -9.390 10.617 1.00 0.00 H new ATOM 698 N LYS A 47 -3.097 -8.502 5.670 1.00 0.00 N ATOM 699 CA LYS A 47 -1.757 -9.049 5.313 1.00 0.00 C ATOM 700 C LYS A 47 -1.389 -8.716 3.897 1.00 0.00 C ATOM 701 O LYS A 47 -0.224 -8.423 3.598 1.00 0.00 O ATOM 702 CB LYS A 47 -1.756 -10.597 5.494 1.00 0.00 C ATOM 703 CG LYS A 47 -1.930 -10.965 7.029 1.00 0.00 C ATOM 704 CD LYS A 47 -1.921 -12.552 7.238 1.00 0.00 C ATOM 705 CE LYS A 47 -2.039 -12.896 8.772 1.00 0.00 C ATOM 706 NZ LYS A 47 -3.330 -12.340 9.264 1.00 0.00 N ATOM 0 H LYS A 47 -3.790 -9.217 5.894 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.021 -8.593 5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.564 -11.040 4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.823 -11.015 5.115 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.126 -10.513 7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.866 -10.550 7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.749 -13.004 6.691 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.002 -12.975 6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.004 -13.975 8.926 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.203 -12.468 9.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.575 -12.784 10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.238 -11.312 9.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.079 -12.535 8.570 1.00 0.00 H new ATOM 720 N ASP A 48 -2.397 -8.809 3.009 1.00 0.00 N ATOM 721 CA ASP A 48 -2.191 -8.528 1.584 1.00 0.00 C ATOM 722 C ASP A 48 -1.767 -7.062 1.389 1.00 0.00 C ATOM 723 O ASP A 48 -0.921 -6.755 0.548 1.00 0.00 O ATOM 724 CB ASP A 48 -3.498 -8.846 0.773 1.00 0.00 C ATOM 725 CG ASP A 48 -3.226 -8.696 -0.744 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.448 -9.484 -1.249 1.00 0.00 O ATOM 727 OD2 ASP A 48 -3.776 -7.787 -1.358 1.00 0.00 O ATOM 0 H ASP A 48 -3.351 -9.074 3.254 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.393 -9.168 1.208 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.835 -9.859 0.992 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.298 -8.171 1.076 1.00 0.00 H new ATOM 732 N ARG A 49 -2.372 -6.171 2.182 1.00 0.00 N ATOM 733 CA ARG A 49 -2.061 -4.723 2.091 1.00 0.00 C ATOM 734 C ARG A 49 -0.645 -4.466 2.513 1.00 0.00 C ATOM 735 O ARG A 49 0.058 -3.635 1.916 1.00 0.00 O ATOM 736 CB ARG A 49 -3.041 -3.907 2.989 1.00 0.00 C ATOM 737 CG ARG A 49 -4.522 -4.020 2.404 1.00 0.00 C ATOM 738 CD ARG A 49 -5.499 -3.111 3.193 1.00 0.00 C ATOM 739 NE ARG A 49 -5.574 -3.572 4.595 1.00 0.00 N ATOM 740 CZ ARG A 49 -6.477 -3.091 5.452 1.00 0.00 C ATOM 741 NH1 ARG A 49 -7.349 -2.224 5.040 1.00 0.00 N ATOM 742 NH2 ARG A 49 -6.480 -3.491 6.688 1.00 0.00 N ATOM 0 H ARG A 49 -3.070 -6.412 2.886 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.181 -4.406 1.055 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.013 -4.284 4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.732 -2.862 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.524 -3.736 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.860 -5.055 2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.160 -2.076 3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.488 -3.139 2.736 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.915 -4.280 4.918 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.341 -1.915 4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.043 -1.851 5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.792 -4.174 7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.171 -3.122 7.342 1.00 0.00 H new ATOM 756 N GLU A 50 -0.235 -5.178 3.576 1.00 0.00 N ATOM 757 CA GLU A 50 1.107 -5.013 4.117 1.00 0.00 C ATOM 758 C GLU A 50 2.138 -5.481 3.072 1.00 0.00 C ATOM 759 O GLU A 50 3.179 -4.847 2.869 1.00 0.00 O ATOM 760 CB GLU A 50 1.275 -5.842 5.441 1.00 0.00 C ATOM 761 CG GLU A 50 2.706 -5.540 6.131 1.00 0.00 C ATOM 762 CD GLU A 50 2.862 -6.349 7.421 1.00 0.00 C ATOM 763 OE1 GLU A 50 3.173 -7.523 7.321 1.00 0.00 O ATOM 764 OE2 GLU A 50 2.660 -5.783 8.483 1.00 0.00 O ATOM 0 H GLU A 50 -0.811 -5.862 4.066 1.00 0.00 H new ATOM 0 HA GLU A 50 1.269 -3.960 4.348 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.472 -5.594 6.135 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.189 -6.906 5.222 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.510 -5.790 5.439 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.793 -4.476 6.350 1.00 0.00 H new ATOM 771 N ALA A 51 1.837 -6.625 2.411 1.00 0.00 N ATOM 772 CA ALA A 51 2.739 -7.205 1.394 1.00 0.00 C ATOM 773 C ALA A 51 2.944 -6.210 0.248 1.00 0.00 C ATOM 774 O ALA A 51 4.067 -5.963 -0.186 1.00 0.00 O ATOM 775 CB ALA A 51 2.102 -8.544 0.847 1.00 0.00 C ATOM 0 H ALA A 51 0.982 -7.159 2.564 1.00 0.00 H new ATOM 0 HA ALA A 51 3.709 -7.420 1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.760 -8.980 0.096 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.973 -9.248 1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.132 -8.329 0.399 1.00 0.00 H new ATOM 781 N LEU A 52 1.831 -5.620 -0.217 1.00 0.00 N ATOM 782 CA LEU A 52 1.849 -4.625 -1.327 1.00 0.00 C ATOM 783 C LEU A 52 2.627 -3.408 -0.958 1.00 0.00 C ATOM 784 O LEU A 52 3.410 -2.895 -1.750 1.00 0.00 O ATOM 785 CB LEU A 52 0.379 -4.232 -1.669 1.00 0.00 C ATOM 786 CG LEU A 52 -0.379 -5.473 -2.420 1.00 0.00 C ATOM 787 CD1 LEU A 52 -1.943 -5.271 -2.365 1.00 0.00 C ATOM 788 CD2 LEU A 52 0.120 -5.607 -3.971 1.00 0.00 C ATOM 0 H LEU A 52 0.899 -5.809 0.153 1.00 0.00 H new ATOM 0 HA LEU A 52 2.334 -5.074 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.156 -3.968 -0.757 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.370 -3.350 -2.310 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.124 -6.395 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.435 -6.103 -2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.268 -5.232 -1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.207 -4.338 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.398 -6.438 -4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.104 -4.684 -4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.195 -5.788 -3.993 1.00 0.00 H new ATOM 800 N PHE A 53 2.407 -2.952 0.272 1.00 0.00 N ATOM 801 CA PHE A 53 3.090 -1.782 0.792 1.00 0.00 C ATOM 802 C PHE A 53 4.622 -1.989 0.752 1.00 0.00 C ATOM 803 O PHE A 53 5.362 -1.121 0.291 1.00 0.00 O ATOM 804 CB PHE A 53 2.622 -1.529 2.255 1.00 0.00 C ATOM 805 CG PHE A 53 3.621 -0.542 2.944 1.00 0.00 C ATOM 806 CD1 PHE A 53 3.642 0.825 2.572 1.00 0.00 C ATOM 807 CD2 PHE A 53 4.589 -1.026 3.908 1.00 0.00 C ATOM 808 CE1 PHE A 53 4.580 1.690 3.157 1.00 0.00 C ATOM 809 CE2 PHE A 53 5.514 -0.150 4.468 1.00 0.00 C ATOM 810 CZ PHE A 53 5.510 1.198 4.103 1.00 0.00 C ATOM 0 H PHE A 53 1.755 -3.382 0.928 1.00 0.00 H new ATOM 0 HA PHE A 53 2.846 -0.918 0.174 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.615 -1.112 2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.581 -2.469 2.805 1.00 0.00 H new ATOM 0 HD1 PHE A 53 2.940 1.200 1.842 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.592 -2.068 4.192 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.592 2.735 2.884 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.235 -0.513 5.185 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.226 1.873 4.548 1.00 0.00 H new ATOM 820 N ASN A 54 5.065 -3.152 1.231 1.00 0.00 N ATOM 821 CA ASN A 54 6.522 -3.476 1.275 1.00 0.00 C ATOM 822 C ASN A 54 7.098 -3.494 -0.151 1.00 0.00 C ATOM 823 O ASN A 54 8.198 -2.972 -0.402 1.00 0.00 O ATOM 824 CB ASN A 54 6.722 -4.884 1.953 1.00 0.00 C ATOM 825 CG ASN A 54 6.336 -4.818 3.446 1.00 0.00 C ATOM 826 OD1 ASN A 54 6.630 -3.837 4.135 1.00 0.00 O ATOM 827 ND2 ASN A 54 5.692 -5.799 3.977 1.00 0.00 N ATOM 0 H ASN A 54 4.458 -3.887 1.593 1.00 0.00 H new ATOM 0 HA ASN A 54 7.045 -2.716 1.856 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.111 -5.630 1.445 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.760 -5.200 1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.428 -5.762 4.962 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.446 -6.612 3.413 1.00 0.00 H new ATOM 834 N GLU A 55 6.333 -4.087 -1.079 1.00 0.00 N ATOM 835 CA GLU A 55 6.739 -4.172 -2.502 1.00 0.00 C ATOM 836 C GLU A 55 6.708 -2.819 -3.165 1.00 0.00 C ATOM 837 O GLU A 55 7.562 -2.501 -3.995 1.00 0.00 O ATOM 838 CB GLU A 55 5.792 -5.148 -3.267 1.00 0.00 C ATOM 839 CG GLU A 55 6.006 -6.658 -2.761 1.00 0.00 C ATOM 840 CD GLU A 55 5.024 -7.637 -3.446 1.00 0.00 C ATOM 841 OE1 GLU A 55 4.261 -7.204 -4.301 1.00 0.00 O ATOM 842 OE2 GLU A 55 5.060 -8.803 -3.099 1.00 0.00 O ATOM 0 H GLU A 55 5.430 -4.516 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 55 7.762 -4.546 -2.536 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.754 -4.851 -3.114 1.00 0.00 H new ATOM 0 HB3 GLU A 55 5.986 -5.087 -4.338 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.031 -6.968 -2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.869 -6.702 -1.681 1.00 0.00 H new ATOM 849 N PHE A 56 5.679 -2.018 -2.822 1.00 0.00 N ATOM 850 CA PHE A 56 5.494 -0.711 -3.421 1.00 0.00 C ATOM 851 C PHE A 56 6.687 0.193 -3.122 1.00 0.00 C ATOM 852 O PHE A 56 7.234 0.834 -4.018 1.00 0.00 O ATOM 853 CB PHE A 56 4.185 -0.069 -2.852 1.00 0.00 C ATOM 854 CG PHE A 56 4.000 1.343 -3.492 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.547 1.445 -4.836 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.340 2.543 -2.766 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.421 2.701 -5.440 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.202 3.792 -3.384 1.00 0.00 C ATOM 859 CZ PHE A 56 3.743 3.876 -4.715 1.00 0.00 C ATOM 0 H PHE A 56 4.971 -2.267 -2.131 1.00 0.00 H new ATOM 0 HA PHE A 56 5.413 -0.823 -4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.326 -0.701 -3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.245 0.013 -1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.300 0.552 -5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.700 2.478 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 56 3.078 2.775 -6.461 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.447 4.692 -2.841 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.636 4.842 -5.185 1.00 0.00 H new ATOM 869 N VAL A 57 7.087 0.227 -1.848 1.00 0.00 N ATOM 870 CA VAL A 57 8.227 1.058 -1.408 1.00 0.00 C ATOM 871 C VAL A 57 9.516 0.564 -2.062 1.00 0.00 C ATOM 872 O VAL A 57 10.327 1.369 -2.552 1.00 0.00 O ATOM 873 CB VAL A 57 8.363 0.988 0.177 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.750 1.701 0.672 1.00 0.00 C ATOM 875 CG2 VAL A 57 7.095 1.712 0.863 1.00 0.00 C ATOM 0 H VAL A 57 6.644 -0.307 -1.100 1.00 0.00 H new ATOM 0 HA VAL A 57 8.052 2.091 -1.707 1.00 0.00 H new ATOM 0 HB VAL A 57 8.390 -0.059 0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.822 1.642 1.758 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.602 1.190 0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.751 2.747 0.365 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.191 1.663 1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.058 2.755 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.178 1.208 0.556 1.00 0.00 H new ATOM 885 N ALA A 58 9.708 -0.769 -2.043 1.00 0.00 N ATOM 886 CA ALA A 58 10.919 -1.382 -2.613 1.00 0.00 C ATOM 887 C ALA A 58 10.993 -1.134 -4.116 1.00 0.00 C ATOM 888 O ALA A 58 12.060 -0.865 -4.655 1.00 0.00 O ATOM 889 CB ALA A 58 10.920 -2.928 -2.324 1.00 0.00 C ATOM 0 H ALA A 58 9.046 -1.434 -1.643 1.00 0.00 H new ATOM 0 HA ALA A 58 11.792 -0.926 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.818 -3.377 -2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.903 -3.097 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 58 10.039 -3.383 -2.776 1.00 0.00 H new ATOM 895 N ALA A 59 9.816 -1.220 -4.794 1.00 0.00 N ATOM 896 CA ALA A 59 9.719 -1.007 -6.254 1.00 0.00 C ATOM 897 C ALA A 59 9.847 0.478 -6.617 1.00 0.00 C ATOM 898 O ALA A 59 10.519 0.832 -7.597 1.00 0.00 O ATOM 899 CB ALA A 59 8.325 -1.549 -6.756 1.00 0.00 C ATOM 0 H ALA A 59 8.925 -1.436 -4.347 1.00 0.00 H new ATOM 0 HA ALA A 59 10.537 -1.542 -6.736 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.242 -1.397 -7.832 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.246 -2.613 -6.532 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.522 -1.012 -6.251 1.00 0.00 H new ATOM 905 N ALA A 60 9.171 1.351 -5.824 1.00 0.00 N ATOM 906 CA ALA A 60 9.178 2.815 -6.078 1.00 0.00 C ATOM 907 C ALA A 60 10.564 3.389 -5.873 1.00 0.00 C ATOM 908 O ALA A 60 11.021 4.241 -6.656 1.00 0.00 O ATOM 909 CB ALA A 60 8.163 3.519 -5.089 1.00 0.00 C ATOM 0 H ALA A 60 8.620 1.070 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 60 8.879 2.994 -7.111 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.164 4.594 -5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.161 3.124 -5.254 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.464 3.325 -4.060 1.00 0.00 H new ATOM 915 N ARG A 61 11.236 2.921 -4.797 1.00 0.00 N ATOM 916 CA ARG A 61 12.576 3.416 -4.476 1.00 0.00 C ATOM 917 C ARG A 61 13.587 2.936 -5.503 1.00 0.00 C ATOM 918 O ARG A 61 14.469 3.687 -5.941 1.00 0.00 O ATOM 919 CB ARG A 61 12.976 2.970 -3.040 1.00 0.00 C ATOM 920 CG ARG A 61 14.415 3.589 -2.627 1.00 0.00 C ATOM 921 CD ARG A 61 14.789 3.188 -1.186 1.00 0.00 C ATOM 922 NE ARG A 61 14.956 1.708 -1.122 1.00 0.00 N ATOM 923 CZ ARG A 61 15.198 1.080 0.029 1.00 0.00 C ATOM 924 NH1 ARG A 61 15.272 1.773 1.128 1.00 0.00 N ATOM 925 NH2 ARG A 61 15.352 -0.212 0.052 1.00 0.00 N ATOM 0 H ARG A 61 10.875 2.216 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 61 12.567 4.505 -4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.217 3.295 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 61 13.015 1.882 -2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.180 3.235 -3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.387 4.675 -2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 61 15.711 3.684 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.012 3.510 -0.492 1.00 0.00 H new ATOM 0 HE ARG A 61 14.883 1.162 -1.980 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.145 2.785 1.102 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.457 1.304 2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 61 15.288 -0.749 -0.813 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.537 -0.688 0.935 1.00 0.00 H new