USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 HIS : no HD1:sc= -1.9 X(o=-1.9,f=-2.1) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.241 X(o=-0.24,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0397 X(o=-0.04,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.00401) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -177:sc= -1.25 (180deg=-1.35) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.838 4.076 -5.205 1.00 0.00 N ATOM 11 CA PHE A 2 1.819 4.490 -4.247 1.00 0.00 C ATOM 12 C PHE A 2 2.434 4.770 -2.879 1.00 0.00 C ATOM 13 O PHE A 2 1.763 4.663 -1.853 1.00 0.00 O ATOM 14 CB PHE A 2 0.740 3.413 -4.121 1.00 0.00 C ATOM 15 CG PHE A 2 0.168 2.978 -5.440 1.00 0.00 C ATOM 16 CD1 PHE A 2 0.805 2.010 -6.200 1.00 0.00 C ATOM 17 CD2 PHE A 2 -1.006 3.537 -5.919 1.00 0.00 C ATOM 18 CE1 PHE A 2 0.280 1.607 -7.413 1.00 0.00 C ATOM 19 CE2 PHE A 2 -1.535 3.137 -7.131 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.891 2.172 -7.879 1.00 0.00 C ATOM 0 HA PHE A 2 1.366 5.410 -4.616 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.162 2.545 -3.614 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.066 3.790 -3.491 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.721 1.566 -5.840 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -1.513 4.294 -5.339 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.785 0.851 -7.996 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.452 3.579 -7.493 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.302 1.859 -8.827 1.00 0.00 H new ATOM 30 N GLY A 3 3.715 5.130 -2.870 1.00 0.00 N ATOM 31 CA GLY A 3 4.395 5.419 -1.621 1.00 0.00 C ATOM 32 C GLY A 3 5.475 4.404 -1.299 1.00 0.00 C ATOM 33 O GLY A 3 6.438 4.715 -0.600 1.00 0.00 O ATOM 0 H GLY A 3 4.293 5.226 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.839 6.413 -1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.666 5.439 -0.811 1.00 0.00 H new ATOM 37 N CYS A 4 5.314 3.187 -1.811 1.00 0.00 N ATOM 38 CA CYS A 4 6.284 2.124 -1.574 1.00 0.00 C ATOM 39 C CYS A 4 7.216 1.964 -2.770 1.00 0.00 C ATOM 40 O CYS A 4 6.857 1.343 -3.771 1.00 0.00 O ATOM 41 CB CYS A 4 5.567 0.803 -1.288 1.00 0.00 C ATOM 42 SG CYS A 4 6.311 -0.169 0.062 1.00 0.00 S ATOM 0 H CYS A 4 4.522 2.913 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 4 6.882 2.398 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.527 1.013 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.563 0.200 -2.196 1.00 0.00 H new ATOM 47 N ASN A 5 8.414 2.530 -2.661 1.00 0.00 N ATOM 48 CA ASN A 5 9.397 2.451 -3.735 1.00 0.00 C ATOM 49 C ASN A 5 10.279 1.216 -3.578 1.00 0.00 C ATOM 50 O ASN A 5 10.637 0.568 -4.562 1.00 0.00 O ATOM 51 CB ASN A 5 10.265 3.711 -3.754 1.00 0.00 C ATOM 52 CG ASN A 5 9.621 4.844 -4.529 1.00 0.00 C ATOM 53 OD1 ASN A 5 9.654 4.867 -5.760 1.00 0.00 O ATOM 54 ND2 ASN A 5 9.031 5.791 -3.810 1.00 0.00 N ATOM 0 H ASN A 5 8.727 3.048 -1.840 1.00 0.00 H new ATOM 0 HA ASN A 5 8.859 2.373 -4.680 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.453 4.035 -2.730 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.233 3.476 -4.197 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.581 6.579 -4.276 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.028 5.731 -2.792 1.00 0.00 H new ATOM 61 N GLY A 6 10.627 0.896 -2.336 1.00 0.00 N ATOM 62 CA GLY A 6 11.466 -0.260 -2.077 1.00 0.00 C ATOM 63 C GLY A 6 11.460 -0.667 -0.614 1.00 0.00 C ATOM 64 O GLY A 6 10.952 0.066 0.233 1.00 0.00 O ATOM 0 H GLY A 6 10.344 1.415 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.123 -1.097 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.488 -0.040 -2.385 1.00 0.00 H new ATOM 68 N PRO A 7 12.024 -1.842 -0.286 1.00 0.00 N ATOM 69 CA PRO A 7 12.075 -2.336 1.094 1.00 0.00 C ATOM 70 C PRO A 7 12.651 -1.305 2.059 1.00 0.00 C ATOM 71 O PRO A 7 12.248 -1.231 3.219 1.00 0.00 O ATOM 72 CB PRO A 7 12.996 -3.555 1.002 1.00 0.00 C ATOM 73 CG PRO A 7 12.870 -4.020 -0.406 1.00 0.00 C ATOM 74 CD PRO A 7 12.653 -2.781 -1.233 1.00 0.00 C ATOM 0 HA PRO A 7 11.082 -2.564 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.026 -3.291 1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.695 -4.333 1.704 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.768 -4.549 -0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 7 12.036 -4.713 -0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.592 -2.389 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.009 -2.978 -2.090 1.00 0.00 H new ATOM 82 N TRP A 8 13.597 -0.510 1.569 1.00 0.00 N ATOM 83 CA TRP A 8 14.230 0.518 2.388 1.00 0.00 C ATOM 84 C TRP A 8 13.442 1.822 2.330 1.00 0.00 C ATOM 85 O TRP A 8 13.380 2.565 3.309 1.00 0.00 O ATOM 86 CB TRP A 8 15.668 0.756 1.922 1.00 0.00 C ATOM 87 CG TRP A 8 15.770 1.121 0.473 1.00 0.00 C ATOM 88 CD1 TRP A 8 15.801 2.381 -0.053 1.00 0.00 C ATOM 89 CD2 TRP A 8 15.854 0.220 -0.636 1.00 0.00 C ATOM 90 NE1 TRP A 8 15.899 2.317 -1.422 1.00 0.00 N ATOM 91 CE2 TRP A 8 15.934 1.001 -1.804 1.00 0.00 C ATOM 92 CE3 TRP A 8 15.871 -1.173 -0.755 1.00 0.00 C ATOM 93 CZ2 TRP A 8 16.028 0.436 -3.074 1.00 0.00 C ATOM 94 CZ3 TRP A 8 15.965 -1.733 -2.016 1.00 0.00 C ATOM 95 CH2 TRP A 8 16.043 -0.929 -3.160 1.00 0.00 C ATOM 0 H TRP A 8 13.942 -0.558 0.610 1.00 0.00 H new ATOM 0 HA TRP A 8 14.243 0.168 3.420 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.110 1.552 2.522 1.00 0.00 H new ATOM 0 HB3 TRP A 8 16.255 -0.144 2.105 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.755 3.294 0.523 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.939 3.118 -2.052 1.00 0.00 H new ATOM 0 HE3 TRP A 8 15.812 -1.800 0.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 16.087 1.053 -3.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 15.978 -2.808 -2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 8 16.117 -1.397 -4.131 1.00 0.00 H new ATOM 106 N ASP A 9 12.842 2.094 1.176 1.00 0.00 N ATOM 107 CA ASP A 9 12.056 3.309 0.991 1.00 0.00 C ATOM 108 C ASP A 9 10.580 2.976 0.803 1.00 0.00 C ATOM 109 O ASP A 9 10.186 2.409 -0.215 1.00 0.00 O ATOM 110 CB ASP A 9 12.572 4.095 -0.216 1.00 0.00 C ATOM 111 CG ASP A 9 13.692 5.048 0.151 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.306 4.859 1.223 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.957 5.984 -0.633 1.00 0.00 O ATOM 0 H ASP A 9 12.885 1.490 0.355 1.00 0.00 H new ATOM 0 HA ASP A 9 12.161 3.922 1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.926 3.398 -0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.750 4.658 -0.658 1.00 0.00 H new ATOM 118 N GLU A 10 9.767 3.332 1.794 1.00 0.00 N ATOM 119 CA GLU A 10 8.334 3.069 1.734 1.00 0.00 C ATOM 120 C GLU A 10 7.566 4.010 2.656 1.00 0.00 C ATOM 121 O GLU A 10 8.160 4.775 3.416 1.00 0.00 O ATOM 122 CB GLU A 10 8.045 1.617 2.121 1.00 0.00 C ATOM 123 CG GLU A 10 8.525 1.252 3.516 1.00 0.00 C ATOM 124 CD GLU A 10 10.035 1.153 3.609 1.00 0.00 C ATOM 125 OE1 GLU A 10 10.668 0.772 2.601 1.00 0.00 O ATOM 126 OE2 GLU A 10 10.585 1.458 4.688 1.00 0.00 O ATOM 0 H GLU A 10 10.076 3.802 2.645 1.00 0.00 H new ATOM 0 HA GLU A 10 8.003 3.242 0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.971 1.440 2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.521 0.955 1.397 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.170 2.000 4.225 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.084 0.299 3.810 1.00 0.00 H new ATOM 133 N ASP A 11 6.240 3.946 2.584 1.00 0.00 N ATOM 134 CA ASP A 11 5.386 4.790 3.412 1.00 0.00 C ATOM 135 C ASP A 11 4.297 3.961 4.084 1.00 0.00 C ATOM 136 O ASP A 11 3.977 2.860 3.639 1.00 0.00 O ATOM 137 CB ASP A 11 4.757 5.902 2.570 1.00 0.00 C ATOM 138 CG ASP A 11 5.124 7.285 3.071 1.00 0.00 C ATOM 139 OD1 ASP A 11 5.248 7.456 4.302 1.00 0.00 O ATOM 140 OD2 ASP A 11 5.288 8.197 2.234 1.00 0.00 O ATOM 0 H ASP A 11 5.733 3.318 1.960 1.00 0.00 H new ATOM 0 HA ASP A 11 6.004 5.243 4.187 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.080 5.796 1.534 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.673 5.791 2.579 1.00 0.00 H new ATOM 145 N ASP A 12 3.732 4.498 5.161 1.00 0.00 N ATOM 146 CA ASP A 12 2.681 3.807 5.898 1.00 0.00 C ATOM 147 C ASP A 12 1.303 4.347 5.527 1.00 0.00 C ATOM 148 O ASP A 12 0.337 3.590 5.422 1.00 0.00 O ATOM 149 CB ASP A 12 2.910 3.952 7.402 1.00 0.00 C ATOM 150 CG ASP A 12 2.946 5.402 7.843 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.233 6.273 6.994 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.686 5.668 9.034 1.00 0.00 O ATOM 0 H ASP A 12 3.985 5.410 5.542 1.00 0.00 H new ATOM 0 HA ASP A 12 2.718 2.751 5.629 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.118 3.431 7.939 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.849 3.469 7.672 1.00 0.00 H new ATOM 157 N MET A 13 1.215 5.660 5.340 1.00 0.00 N ATOM 158 CA MET A 13 -0.049 6.300 4.991 1.00 0.00 C ATOM 159 C MET A 13 -0.135 6.582 3.493 1.00 0.00 C ATOM 160 O MET A 13 -1.224 6.598 2.919 1.00 0.00 O ATOM 161 CB MET A 13 -0.215 7.602 5.775 1.00 0.00 C ATOM 162 CG MET A 13 -0.680 7.395 7.207 1.00 0.00 C ATOM 163 SD MET A 13 -2.378 6.797 7.305 1.00 0.00 S ATOM 164 CE MET A 13 -2.201 5.466 8.490 1.00 0.00 C ATOM 0 H MET A 13 2.003 6.302 5.424 1.00 0.00 H new ATOM 0 HA MET A 13 -0.854 5.614 5.254 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.736 8.135 5.784 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.932 8.239 5.257 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.019 6.683 7.700 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.598 8.336 7.751 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.170 4.996 8.656 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.500 4.726 8.104 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.825 5.865 9.432 1.00 0.00 H new ATOM 174 N GLN A 14 1.014 6.806 2.866 1.00 0.00 N ATOM 175 CA GLN A 14 1.059 7.092 1.434 1.00 0.00 C ATOM 176 C GLN A 14 0.393 5.979 0.629 1.00 0.00 C ATOM 177 O GLN A 14 -0.234 6.236 -0.400 1.00 0.00 O ATOM 178 CB GLN A 14 2.505 7.273 0.974 1.00 0.00 C ATOM 179 CG GLN A 14 2.637 8.077 -0.311 1.00 0.00 C ATOM 180 CD GLN A 14 3.576 9.260 -0.167 1.00 0.00 C ATOM 181 OE1 GLN A 14 3.283 10.214 0.555 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.709 9.203 -0.854 1.00 0.00 N ATOM 0 H GLN A 14 1.925 6.796 3.324 1.00 0.00 H new ATOM 0 HA GLN A 14 0.509 8.017 1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.070 7.769 1.763 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.957 6.292 0.827 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.999 7.426 -1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.653 8.434 -0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.910 8.393 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.379 9.970 -0.797 1.00 0.00 H new ATOM 191 N CYS A 15 0.530 4.746 1.102 1.00 0.00 N ATOM 192 CA CYS A 15 -0.061 3.598 0.422 1.00 0.00 C ATOM 193 C CYS A 15 -1.435 3.269 1.002 1.00 0.00 C ATOM 194 O CYS A 15 -2.305 2.750 0.302 1.00 0.00 O ATOM 195 CB CYS A 15 0.861 2.382 0.532 1.00 0.00 C ATOM 196 SG CYS A 15 1.594 1.862 -1.054 1.00 0.00 S ATOM 0 H CYS A 15 1.044 4.515 1.952 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.185 3.854 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.663 2.609 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.298 1.548 0.951 1.00 0.00 H new ATOM 201 N HIS A 16 -1.623 3.573 2.282 1.00 0.00 N ATOM 202 CA HIS A 16 -2.891 3.307 2.950 1.00 0.00 C ATOM 203 C HIS A 16 -3.963 4.296 2.501 1.00 0.00 C ATOM 204 O HIS A 16 -5.088 3.907 2.191 1.00 0.00 O ATOM 205 CB HIS A 16 -2.716 3.384 4.469 1.00 0.00 C ATOM 206 CG HIS A 16 -3.964 3.057 5.231 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.763 1.973 4.935 1.00 0.00 N ATOM 208 CD2 HIS A 16 -4.549 3.678 6.283 1.00 0.00 C ATOM 209 CE1 HIS A 16 -5.786 1.941 5.772 1.00 0.00 C ATOM 210 NE2 HIS A 16 -5.679 2.965 6.599 1.00 0.00 N ATOM 0 H HIS A 16 -0.914 4.003 2.876 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.212 2.302 2.677 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.925 2.698 4.771 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.387 4.388 4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.193 4.568 6.780 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.575 1.203 5.778 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.330 3.190 7.351 1.00 0.00 H new ATOM 219 N ASN A 17 -3.606 5.576 2.470 1.00 0.00 N ATOM 220 CA ASN A 17 -4.538 6.621 2.061 1.00 0.00 C ATOM 221 C ASN A 17 -5.077 6.358 0.658 1.00 0.00 C ATOM 222 O ASN A 17 -6.279 6.465 0.415 1.00 0.00 O ATOM 223 CB ASN A 17 -3.855 7.990 2.107 1.00 0.00 C ATOM 224 CG ASN A 17 -4.045 8.686 3.440 1.00 0.00 C ATOM 225 OD1 ASN A 17 -4.645 9.759 3.513 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.535 8.078 4.504 1.00 0.00 N ATOM 0 H ASN A 17 -2.678 5.915 2.723 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.376 6.615 2.758 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.789 7.868 1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.254 8.619 1.312 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.633 8.499 5.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.045 7.190 4.398 1.00 0.00 H new ATOM 233 N HIS A 18 -4.181 6.013 -0.262 1.00 0.00 N ATOM 234 CA HIS A 18 -4.570 5.736 -1.639 1.00 0.00 C ATOM 235 C HIS A 18 -5.497 4.527 -1.711 1.00 0.00 C ATOM 236 O HIS A 18 -6.539 4.569 -2.366 1.00 0.00 O ATOM 237 CB HIS A 18 -3.331 5.495 -2.503 1.00 0.00 C ATOM 238 CG HIS A 18 -3.644 5.262 -3.948 1.00 0.00 C ATOM 239 ND1 HIS A 18 -4.364 4.174 -4.396 1.00 0.00 N ATOM 240 CD2 HIS A 18 -3.333 5.984 -5.051 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.481 4.237 -5.711 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.865 5.325 -6.132 1.00 0.00 N ATOM 0 H HIS A 18 -3.182 5.919 -0.078 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.106 6.605 -2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.666 6.355 -2.418 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.789 4.633 -2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.771 6.906 -5.076 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.994 3.520 -6.335 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.795 5.628 -7.104 1.00 0.00 H new ATOM 251 N CYS A 19 -5.112 3.450 -1.033 1.00 0.00 N ATOM 252 CA CYS A 19 -5.910 2.229 -1.022 1.00 0.00 C ATOM 253 C CYS A 19 -7.262 2.467 -0.354 1.00 0.00 C ATOM 254 O CYS A 19 -8.254 1.823 -0.695 1.00 0.00 O ATOM 255 CB CYS A 19 -5.155 1.109 -0.301 1.00 0.00 C ATOM 256 SG CYS A 19 -4.589 -0.229 -1.401 1.00 0.00 S ATOM 0 H CYS A 19 -4.253 3.398 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.087 1.929 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.292 1.536 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.801 0.685 0.467 1.00 0.00 H new ATOM 261 N LYS A 20 -7.294 3.394 0.597 1.00 0.00 N ATOM 262 CA LYS A 20 -8.526 3.715 1.310 1.00 0.00 C ATOM 263 C LYS A 20 -9.497 4.468 0.405 1.00 0.00 C ATOM 264 O LYS A 20 -10.713 4.328 0.531 1.00 0.00 O ATOM 265 CB LYS A 20 -8.215 4.550 2.555 1.00 0.00 C ATOM 266 CG LYS A 20 -8.771 3.957 3.840 1.00 0.00 C ATOM 267 CD LYS A 20 -9.236 5.041 4.801 1.00 0.00 C ATOM 268 CE LYS A 20 -8.613 4.877 6.180 1.00 0.00 C ATOM 269 NZ LYS A 20 -7.742 6.031 6.538 1.00 0.00 N ATOM 0 H LYS A 20 -6.482 3.936 0.892 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.995 2.780 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.134 4.655 2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.622 5.552 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.605 3.296 3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.006 3.347 4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.976 6.020 4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.322 5.010 4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.402 4.773 6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.027 3.958 6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.337 5.880 7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.974 6.115 5.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.306 6.905 6.538 1.00 0.00 H new ATOM 283 N SER A 21 -8.951 5.267 -0.505 1.00 0.00 N ATOM 284 CA SER A 21 -9.768 6.043 -1.430 1.00 0.00 C ATOM 285 C SER A 21 -10.664 5.134 -2.266 1.00 0.00 C ATOM 286 O SER A 21 -11.743 5.539 -2.700 1.00 0.00 O ATOM 287 CB SER A 21 -8.877 6.883 -2.348 1.00 0.00 C ATOM 288 OG SER A 21 -9.487 8.125 -2.656 1.00 0.00 O ATOM 0 H SER A 21 -7.946 5.394 -0.622 1.00 0.00 H new ATOM 0 HA SER A 21 -10.404 6.706 -0.843 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.915 7.057 -1.866 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.678 6.334 -3.268 1.00 0.00 H new ATOM 0 HG SER A 21 -8.897 8.643 -3.242 1.00 0.00 H new ATOM 294 N ILE A 22 -10.213 3.904 -2.488 1.00 0.00 N ATOM 295 CA ILE A 22 -10.977 2.940 -3.272 1.00 0.00 C ATOM 296 C ILE A 22 -11.923 2.138 -2.384 1.00 0.00 C ATOM 297 O ILE A 22 -11.710 2.023 -1.177 1.00 0.00 O ATOM 298 CB ILE A 22 -10.050 1.967 -4.027 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.930 2.736 -4.731 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.849 1.148 -5.030 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.801 1.851 -5.213 1.00 0.00 C ATOM 0 H ILE A 22 -9.323 3.551 -2.136 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.558 3.511 -3.997 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.598 1.285 -3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.348 3.274 -5.582 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.528 3.484 -4.048 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.182 0.465 -5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.614 0.576 -4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.325 1.816 -5.748 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.043 2.463 -5.702 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.357 1.333 -4.363 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.189 1.119 -5.921 1.00 0.00 H new ATOM 313 N LYS A 23 -12.969 1.587 -2.990 1.00 0.00 N ATOM 314 CA LYS A 23 -13.950 0.796 -2.254 1.00 0.00 C ATOM 315 C LYS A 23 -13.695 -0.696 -2.438 1.00 0.00 C ATOM 316 O LYS A 23 -13.232 -1.131 -3.493 1.00 0.00 O ATOM 317 CB LYS A 23 -15.367 1.144 -2.716 1.00 0.00 C ATOM 318 CG LYS A 23 -15.645 2.637 -2.758 1.00 0.00 C ATOM 319 CD LYS A 23 -16.256 3.126 -1.454 1.00 0.00 C ATOM 320 CE LYS A 23 -17.763 3.280 -1.569 1.00 0.00 C ATOM 321 NZ LYS A 23 -18.481 2.032 -1.188 1.00 0.00 N ATOM 0 H LYS A 23 -13.160 1.673 -3.988 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.851 1.035 -1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.529 0.725 -3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.085 0.668 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.717 3.176 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.321 2.859 -3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.021 2.423 -0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.811 4.082 -1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.094 4.098 -0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.023 3.550 -2.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.506 2.179 -1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.185 1.256 -1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.254 1.788 -0.203 1.00 0.00 H new ATOM 335 N GLY A 24 -14.001 -1.476 -1.406 1.00 0.00 N ATOM 336 CA GLY A 24 -13.799 -2.911 -1.474 1.00 0.00 C ATOM 337 C GLY A 24 -12.746 -3.397 -0.499 1.00 0.00 C ATOM 338 O GLY A 24 -12.864 -4.488 0.059 1.00 0.00 O ATOM 0 H GLY A 24 -14.386 -1.139 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.742 -3.417 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.505 -3.185 -2.487 1.00 0.00 H new ATOM 342 N TYR A 25 -11.712 -2.587 -0.293 1.00 0.00 N ATOM 343 CA TYR A 25 -10.632 -2.944 0.621 1.00 0.00 C ATOM 344 C TYR A 25 -10.778 -2.207 1.948 1.00 0.00 C ATOM 345 O TYR A 25 -11.535 -1.241 2.054 1.00 0.00 O ATOM 346 CB TYR A 25 -9.270 -2.626 -0.003 1.00 0.00 C ATOM 347 CG TYR A 25 -9.246 -2.740 -1.512 1.00 0.00 C ATOM 348 CD1 TYR A 25 -9.065 -3.970 -2.133 1.00 0.00 C ATOM 349 CD2 TYR A 25 -9.406 -1.617 -2.313 1.00 0.00 C ATOM 350 CE1 TYR A 25 -9.043 -4.077 -3.510 1.00 0.00 C ATOM 351 CE2 TYR A 25 -9.386 -1.716 -3.692 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.203 -2.947 -4.285 1.00 0.00 C ATOM 353 OH TYR A 25 -9.182 -3.049 -5.657 1.00 0.00 O ATOM 0 H TYR A 25 -11.599 -1.680 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 25 -10.693 -4.016 0.808 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.979 -1.614 0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.523 -3.301 0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.940 -4.857 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.548 -0.651 -1.852 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.901 -5.040 -3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.513 -0.833 -4.301 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.310 -2.162 -6.053 1.00 0.00 H new ATOM 363 N LYS A 26 -10.046 -2.665 2.957 1.00 0.00 N ATOM 364 CA LYS A 26 -10.090 -2.048 4.277 1.00 0.00 C ATOM 365 C LYS A 26 -8.716 -1.515 4.673 1.00 0.00 C ATOM 366 O LYS A 26 -8.367 -1.486 5.852 1.00 0.00 O ATOM 367 CB LYS A 26 -10.579 -3.057 5.318 1.00 0.00 C ATOM 368 CG LYS A 26 -12.089 -3.073 5.486 1.00 0.00 C ATOM 369 CD LYS A 26 -12.500 -3.787 6.764 1.00 0.00 C ATOM 370 CE LYS A 26 -12.575 -5.292 6.563 1.00 0.00 C ATOM 371 NZ LYS A 26 -11.335 -5.977 7.023 1.00 0.00 N ATOM 0 H LYS A 26 -9.414 -3.463 2.886 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.787 -1.211 4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.243 -4.054 5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.117 -2.828 6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.465 -2.050 5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.546 -3.567 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.785 -3.560 7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.470 -3.414 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.432 -5.689 7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.740 -5.509 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.354 -6.971 6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.505 -5.504 6.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.280 -5.935 8.061 1.00 0.00 H new ATOM 385 N GLY A 27 -7.941 -1.095 3.677 1.00 0.00 N ATOM 386 CA GLY A 27 -6.614 -0.568 3.942 1.00 0.00 C ATOM 387 C GLY A 27 -5.587 -1.047 2.935 1.00 0.00 C ATOM 388 O GLY A 27 -5.939 -1.466 1.831 1.00 0.00 O ATOM 0 H GLY A 27 -8.208 -1.110 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.650 0.521 3.929 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.302 -0.865 4.943 1.00 0.00 H new ATOM 392 N GLY A 28 -4.315 -0.987 3.314 1.00 0.00 N ATOM 393 CA GLY A 28 -3.254 -1.421 2.424 1.00 0.00 C ATOM 394 C GLY A 28 -1.933 -1.602 3.144 1.00 0.00 C ATOM 395 O GLY A 28 -1.779 -1.181 4.291 1.00 0.00 O ATOM 0 H GLY A 28 -4.000 -0.645 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.540 -2.362 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.132 -0.690 1.625 1.00 0.00 H new ATOM 399 N TYR A 29 -0.976 -2.231 2.470 1.00 0.00 N ATOM 400 CA TYR A 29 0.340 -2.467 3.053 1.00 0.00 C ATOM 401 C TYR A 29 1.336 -2.925 1.991 1.00 0.00 C ATOM 402 O TYR A 29 0.946 -3.372 0.912 1.00 0.00 O ATOM 403 CB TYR A 29 0.244 -3.507 4.177 1.00 0.00 C ATOM 404 CG TYR A 29 0.122 -4.940 3.695 1.00 0.00 C ATOM 405 CD1 TYR A 29 -0.612 -5.260 2.558 1.00 0.00 C ATOM 406 CD2 TYR A 29 0.745 -5.974 4.384 1.00 0.00 C ATOM 407 CE1 TYR A 29 -0.721 -6.568 2.125 1.00 0.00 C ATOM 408 CE2 TYR A 29 0.640 -7.283 3.956 1.00 0.00 C ATOM 409 CZ TYR A 29 -0.094 -7.575 2.827 1.00 0.00 C ATOM 410 OH TYR A 29 -0.202 -8.878 2.397 1.00 0.00 O ATOM 0 H TYR A 29 -1.087 -2.586 1.520 1.00 0.00 H new ATOM 0 HA TYR A 29 0.700 -1.527 3.471 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.128 -3.423 4.810 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.618 -3.272 4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.105 -4.474 2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.321 -5.750 5.270 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.295 -6.800 1.240 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.131 -8.074 4.504 1.00 0.00 H new ATOM 0 HH TYR A 29 0.299 -9.465 3.001 1.00 0.00 H new ATOM 420 N CYS A 30 2.622 -2.809 2.304 1.00 0.00 N ATOM 421 CA CYS A 30 3.672 -3.210 1.376 1.00 0.00 C ATOM 422 C CYS A 30 3.987 -4.697 1.517 1.00 0.00 C ATOM 423 O CYS A 30 4.558 -5.130 2.517 1.00 0.00 O ATOM 424 CB CYS A 30 4.937 -2.383 1.610 1.00 0.00 C ATOM 425 SG CYS A 30 4.741 -0.603 1.273 1.00 0.00 S ATOM 0 H CYS A 30 2.962 -2.441 3.193 1.00 0.00 H new ATOM 0 HA CYS A 30 3.312 -3.028 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.256 -2.512 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.735 -2.775 0.979 1.00 0.00 H new ATOM 430 N ALA A 31 3.612 -5.470 0.503 1.00 0.00 N ATOM 431 CA ALA A 31 3.852 -6.908 0.501 1.00 0.00 C ATOM 432 C ALA A 31 5.204 -7.235 -0.125 1.00 0.00 C ATOM 433 O ALA A 31 5.946 -6.338 -0.525 1.00 0.00 O ATOM 434 CB ALA A 31 2.739 -7.625 -0.249 1.00 0.00 C ATOM 0 H ALA A 31 3.139 -5.122 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 31 3.863 -7.253 1.535 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.929 -8.698 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.784 -7.423 0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.705 -7.268 -1.278 1.00 0.00 H new ATOM 440 N LYS A 32 5.518 -8.526 -0.205 1.00 0.00 N ATOM 441 CA LYS A 32 6.784 -8.973 -0.783 1.00 0.00 C ATOM 442 C LYS A 32 7.958 -8.210 -0.175 1.00 0.00 C ATOM 443 O LYS A 32 8.598 -7.399 -0.845 1.00 0.00 O ATOM 444 CB LYS A 32 6.767 -8.785 -2.301 1.00 0.00 C ATOM 445 CG LYS A 32 5.810 -9.722 -3.019 1.00 0.00 C ATOM 446 CD LYS A 32 6.324 -10.089 -4.401 1.00 0.00 C ATOM 447 CE LYS A 32 5.483 -11.186 -5.034 1.00 0.00 C ATOM 448 NZ LYS A 32 4.299 -10.635 -5.749 1.00 0.00 N ATOM 0 H LYS A 32 4.915 -9.280 0.122 1.00 0.00 H new ATOM 0 HA LYS A 32 6.907 -10.032 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.493 -7.755 -2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.774 -8.940 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.673 -10.628 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.832 -9.248 -3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.314 -9.206 -5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.360 -10.419 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.096 -11.756 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.150 -11.880 -4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.752 -11.415 -6.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.701 -10.112 -5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.617 -9.993 -6.503 1.00 0.00 H new ATOM 462 N GLY A 33 8.230 -8.470 1.099 1.00 0.00 N ATOM 463 CA GLY A 33 9.320 -7.792 1.775 1.00 0.00 C ATOM 464 C GLY A 33 9.146 -6.286 1.773 1.00 0.00 C ATOM 465 O GLY A 33 10.114 -5.540 1.914 1.00 0.00 O ATOM 0 H GLY A 33 7.716 -9.137 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.385 -8.147 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.262 -8.048 1.290 1.00 0.00 H new ATOM 469 N GLY A 34 7.903 -5.838 1.610 1.00 0.00 N ATOM 470 CA GLY A 34 7.620 -4.416 1.589 1.00 0.00 C ATOM 471 C GLY A 34 8.055 -3.752 0.295 1.00 0.00 C ATOM 472 O GLY A 34 8.166 -2.528 0.225 1.00 0.00 O ATOM 0 H GLY A 34 7.086 -6.438 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.551 -4.260 1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.126 -3.936 2.427 1.00 0.00 H new ATOM 476 N PHE A 35 8.307 -4.560 -0.731 1.00 0.00 N ATOM 477 CA PHE A 35 8.738 -4.045 -2.028 1.00 0.00 C ATOM 478 C PHE A 35 7.582 -3.984 -3.027 1.00 0.00 C ATOM 479 O PHE A 35 7.769 -3.584 -4.176 1.00 0.00 O ATOM 480 CB PHE A 35 9.867 -4.918 -2.588 1.00 0.00 C ATOM 481 CG PHE A 35 10.556 -4.345 -3.799 1.00 0.00 C ATOM 482 CD1 PHE A 35 10.438 -3.001 -4.125 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.331 -5.159 -4.612 1.00 0.00 C ATOM 484 CE1 PHE A 35 11.078 -2.483 -5.235 1.00 0.00 C ATOM 485 CE2 PHE A 35 11.972 -4.646 -5.724 1.00 0.00 C ATOM 486 CZ PHE A 35 11.846 -3.306 -6.035 1.00 0.00 C ATOM 0 H PHE A 35 8.220 -5.575 -0.690 1.00 0.00 H new ATOM 0 HA PHE A 35 9.101 -3.028 -1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.608 -5.078 -1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.460 -5.896 -2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.839 -2.352 -3.504 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.435 -6.207 -4.373 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.978 -1.435 -5.477 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.571 -5.292 -6.349 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.347 -2.903 -6.902 1.00 0.00 H new ATOM 496 N VAL A 36 6.389 -4.388 -2.594 1.00 0.00 N ATOM 497 CA VAL A 36 5.220 -4.381 -3.471 1.00 0.00 C ATOM 498 C VAL A 36 3.960 -3.963 -2.718 1.00 0.00 C ATOM 499 O VAL A 36 3.493 -4.675 -1.834 1.00 0.00 O ATOM 500 CB VAL A 36 4.992 -5.771 -4.099 1.00 0.00 C ATOM 501 CG1 VAL A 36 3.743 -5.777 -4.968 1.00 0.00 C ATOM 502 CG2 VAL A 36 6.211 -6.201 -4.901 1.00 0.00 C ATOM 0 H VAL A 36 6.207 -4.722 -1.648 1.00 0.00 H new ATOM 0 HA VAL A 36 5.419 -3.655 -4.259 1.00 0.00 H new ATOM 0 HB VAL A 36 4.842 -6.489 -3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.605 -6.768 -5.399 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.875 -5.521 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.853 -5.045 -5.768 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.032 -7.184 -5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.396 -5.480 -5.697 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.080 -6.248 -4.245 1.00 0.00 H new ATOM 512 N CYS A 37 3.406 -2.812 -3.085 1.00 0.00 N ATOM 513 CA CYS A 37 2.191 -2.314 -2.447 1.00 0.00 C ATOM 514 C CYS A 37 0.952 -2.824 -3.178 1.00 0.00 C ATOM 515 O CYS A 37 0.922 -2.869 -4.408 1.00 0.00 O ATOM 516 CB CYS A 37 2.192 -0.783 -2.417 1.00 0.00 C ATOM 517 SG CYS A 37 2.112 -0.076 -0.739 1.00 0.00 S ATOM 0 H CYS A 37 3.777 -2.208 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 37 2.167 -2.685 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.094 -0.420 -2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.343 -0.418 -2.995 1.00 0.00 H new ATOM 522 N LYS A 38 -0.066 -3.213 -2.416 1.00 0.00 N ATOM 523 CA LYS A 38 -1.301 -3.724 -3.002 1.00 0.00 C ATOM 524 C LYS A 38 -2.516 -3.325 -2.168 1.00 0.00 C ATOM 525 O LYS A 38 -2.386 -2.680 -1.127 1.00 0.00 O ATOM 526 CB LYS A 38 -1.256 -5.255 -3.148 1.00 0.00 C ATOM 527 CG LYS A 38 -0.074 -5.929 -2.463 1.00 0.00 C ATOM 528 CD LYS A 38 -0.456 -6.455 -1.088 1.00 0.00 C ATOM 529 CE LYS A 38 -0.990 -7.877 -1.167 1.00 0.00 C ATOM 530 NZ LYS A 38 -2.077 -8.007 -2.176 1.00 0.00 N ATOM 0 H LYS A 38 -0.061 -3.185 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.394 -3.279 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.178 -5.672 -2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.233 -5.504 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.287 -6.751 -3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.747 -5.218 -2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.414 -6.427 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.211 -5.805 -0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.176 -8.557 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.365 -8.179 -0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.448 -8.978 -2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.843 -7.341 -1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.700 -7.793 -3.121 1.00 0.00 H new ATOM 544 N CYS A 39 -3.695 -3.718 -2.639 1.00 0.00 N ATOM 545 CA CYS A 39 -4.943 -3.413 -1.951 1.00 0.00 C ATOM 546 C CYS A 39 -5.654 -4.696 -1.526 1.00 0.00 C ATOM 547 O CYS A 39 -5.989 -5.537 -2.361 1.00 0.00 O ATOM 548 CB CYS A 39 -5.857 -2.586 -2.859 1.00 0.00 C ATOM 549 SG CYS A 39 -6.314 -0.953 -2.187 1.00 0.00 S ATOM 0 H CYS A 39 -3.812 -4.252 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.709 -2.835 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.362 -2.444 -3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.768 -3.154 -3.051 1.00 0.00 H new ATOM 554 N TYR A 40 -5.882 -4.838 -0.225 1.00 0.00 N ATOM 555 CA TYR A 40 -6.554 -6.018 0.308 1.00 0.00 C ATOM 556 C TYR A 40 -7.828 -5.629 1.050 1.00 0.00 C ATOM 557 O TYR A 40 -7.751 -4.753 1.938 1.00 0.00 O ATOM 558 CB TYR A 40 -5.618 -6.786 1.244 1.00 0.00 C ATOM 559 CG TYR A 40 -5.194 -5.994 2.459 1.00 0.00 C ATOM 560 CD1 TYR A 40 -5.953 -6.012 3.623 1.00 0.00 C ATOM 561 CD2 TYR A 40 -4.034 -5.229 2.444 1.00 0.00 C ATOM 562 CE1 TYR A 40 -5.568 -5.290 4.737 1.00 0.00 C ATOM 563 CE2 TYR A 40 -3.643 -4.505 3.553 1.00 0.00 C ATOM 564 CZ TYR A 40 -4.412 -4.539 4.697 1.00 0.00 C ATOM 565 OH TYR A 40 -4.025 -3.819 5.804 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.892 -6.203 0.738 1.00 0.00 O ATOM 0 H TYR A 40 -5.612 -4.152 0.480 1.00 0.00 H new ATOM 0 HA TYR A 40 -6.825 -6.661 -0.530 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.114 -7.700 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.730 -7.087 0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.858 -6.600 3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.428 -5.200 1.550 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.169 -5.314 5.634 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -2.739 -3.915 3.524 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.189 -3.346 5.611 1.00 0.00 H new