USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 151:sc= 0.148 (180deg=-0.135) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0856 USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= -0.011 (180deg=-0.225) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.173 K(o=-0.17,f=-1) USER MOD Single : A 15 HIS : no HE2:sc= -1.24 K(o=-1.2,f=-1.9) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0672 USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.427 (180deg=-0.698) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00664 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc=0.000841 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.396 -1.698 -1.666 1.00 0.00 N ATOM 2 CA SER A 1 4.613 -2.993 -2.300 1.00 0.00 C ATOM 3 C SER A 1 3.384 -3.884 -2.152 1.00 0.00 C ATOM 4 O SER A 1 3.501 -5.089 -1.933 1.00 0.00 O ATOM 5 CB SER A 1 5.835 -3.685 -1.691 1.00 0.00 C ATOM 6 OG SER A 1 6.887 -2.762 -1.473 1.00 0.00 O ATOM 0 H1 SER A 1 5.306 -1.315 -1.338 1.00 0.00 H new ATOM 0 H2 SER A 1 3.972 -1.042 -2.353 1.00 0.00 H new ATOM 0 H3 SER A 1 3.756 -1.812 -0.854 1.00 0.00 H new ATOM 0 HA SER A 1 4.792 -2.824 -3.362 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.558 -4.155 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.176 -4.479 -2.355 1.00 0.00 H new ATOM 0 HG SER A 1 7.655 -3.228 -1.082 1.00 0.00 H new ATOM 12 N GLU A 2 2.205 -3.281 -2.274 1.00 0.00 N ATOM 13 CA GLU A 2 0.954 -4.019 -2.153 1.00 0.00 C ATOM 14 C GLU A 2 -0.036 -3.592 -3.233 1.00 0.00 C ATOM 15 O GLU A 2 -0.680 -2.548 -3.123 1.00 0.00 O ATOM 16 CB GLU A 2 0.340 -3.802 -0.768 1.00 0.00 C ATOM 17 CG GLU A 2 0.950 -4.678 0.312 1.00 0.00 C ATOM 18 CD GLU A 2 0.040 -4.842 1.514 1.00 0.00 C ATOM 19 OE1 GLU A 2 -1.175 -4.589 1.377 1.00 0.00 O ATOM 20 OE2 GLU A 2 0.543 -5.224 2.591 1.00 0.00 O ATOM 0 H GLU A 2 2.091 -2.284 -2.456 1.00 0.00 H new ATOM 0 HA GLU A 2 1.173 -5.079 -2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.460 -2.756 -0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.731 -3.997 -0.820 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.175 -5.660 -0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.897 -4.245 0.634 1.00 0.00 H new ATOM 27 N ASP A 3 -0.152 -4.406 -4.276 1.00 0.00 N ATOM 28 CA ASP A 3 -1.063 -4.114 -5.377 1.00 0.00 C ATOM 29 C ASP A 3 -2.248 -5.075 -5.370 1.00 0.00 C ATOM 30 O ASP A 3 -2.183 -6.163 -5.942 1.00 0.00 O ATOM 31 CB ASP A 3 -0.326 -4.203 -6.714 1.00 0.00 C ATOM 32 CG ASP A 3 0.838 -3.236 -6.800 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.794 -3.386 -6.011 1.00 0.00 O ATOM 34 OD2 ASP A 3 0.793 -2.329 -7.657 1.00 0.00 O ATOM 0 H ASP A 3 0.374 -5.274 -4.383 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.440 -3.100 -5.246 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.039 -5.220 -6.857 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.025 -3.998 -7.525 1.00 0.00 H new ATOM 39 N CYS A 4 -3.331 -4.665 -4.717 1.00 0.00 N ATOM 40 CA CYS A 4 -4.531 -5.489 -4.634 1.00 0.00 C ATOM 41 C CYS A 4 -5.679 -4.714 -3.992 1.00 0.00 C ATOM 42 O CYS A 4 -5.461 -3.706 -3.319 1.00 0.00 O ATOM 43 CB CYS A 4 -4.248 -6.760 -3.831 1.00 0.00 C ATOM 44 SG CYS A 4 -3.643 -6.452 -2.141 1.00 0.00 S ATOM 0 H CYS A 4 -3.402 -3.767 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.823 -5.765 -5.647 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.161 -7.353 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.511 -7.358 -4.366 1.00 0.00 H new ATOM 49 N ILE A 5 -6.900 -5.192 -4.206 1.00 0.00 N ATOM 50 CA ILE A 5 -8.081 -4.546 -3.648 1.00 0.00 C ATOM 51 C ILE A 5 -8.275 -4.925 -2.183 1.00 0.00 C ATOM 52 O ILE A 5 -8.299 -6.101 -1.819 1.00 0.00 O ATOM 53 CB ILE A 5 -9.351 -4.917 -4.435 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.085 -4.842 -5.940 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.501 -3.999 -4.049 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.341 -4.693 -6.770 1.00 0.00 C ATOM 0 H ILE A 5 -7.097 -6.024 -4.762 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.918 -3.471 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.629 -5.941 -4.185 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.424 -3.999 -6.142 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.558 -5.743 -6.253 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.392 -4.274 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.703 -4.098 -2.982 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.233 -2.966 -4.274 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.076 -4.646 -7.826 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.995 -5.548 -6.597 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.859 -3.777 -6.485 1.00 0.00 H new ATOM 68 N PRO A 6 -8.420 -3.907 -1.322 1.00 0.00 N ATOM 69 CA PRO A 6 -8.617 -4.109 0.116 1.00 0.00 C ATOM 70 C PRO A 6 -9.985 -4.702 0.436 1.00 0.00 C ATOM 71 O PRO A 6 -10.721 -5.111 -0.462 1.00 0.00 O ATOM 72 CB PRO A 6 -8.499 -2.696 0.692 1.00 0.00 C ATOM 73 CG PRO A 6 -8.873 -1.795 -0.434 1.00 0.00 C ATOM 74 CD PRO A 6 -8.402 -2.480 -1.687 1.00 0.00 C ATOM 0 HA PRO A 6 -7.897 -4.815 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.163 -2.560 1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.486 -2.494 1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.950 -1.630 -0.461 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.404 -0.817 -0.324 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.061 -2.272 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.403 -2.151 -1.974 1.00 0.00 H new ATOM 82 N LYS A 7 -10.320 -4.745 1.721 1.00 0.00 N ATOM 83 CA LYS A 7 -11.601 -5.286 2.160 1.00 0.00 C ATOM 84 C LYS A 7 -12.725 -4.284 1.924 1.00 0.00 C ATOM 85 O LYS A 7 -12.713 -3.182 2.473 1.00 0.00 O ATOM 86 CB LYS A 7 -11.539 -5.658 3.644 1.00 0.00 C ATOM 87 CG LYS A 7 -12.534 -6.734 4.043 1.00 0.00 C ATOM 88 CD LYS A 7 -12.447 -7.051 5.527 1.00 0.00 C ATOM 89 CE LYS A 7 -12.771 -5.832 6.377 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.540 -5.171 6.891 1.00 0.00 N ATOM 0 H LYS A 7 -9.722 -4.412 2.477 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.808 -6.182 1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.532 -6.000 3.883 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.723 -4.765 4.242 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.544 -6.405 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.345 -7.639 3.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.138 -7.859 5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.445 -7.407 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.346 -5.119 5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.400 -6.131 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.735 -4.165 7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.245 -5.628 7.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.780 -5.257 6.187 1.00 0.00 H new ATOM 104 N TRP A 8 -13.695 -4.672 1.104 1.00 0.00 N ATOM 105 CA TRP A 8 -14.828 -3.807 0.797 1.00 0.00 C ATOM 106 C TRP A 8 -14.362 -2.512 0.140 1.00 0.00 C ATOM 107 O TRP A 8 -14.371 -1.450 0.763 1.00 0.00 O ATOM 108 CB TRP A 8 -15.617 -3.493 2.069 1.00 0.00 C ATOM 109 CG TRP A 8 -15.938 -4.709 2.885 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.321 -5.933 2.415 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.905 -4.816 4.312 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.528 -6.795 3.465 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.279 -6.135 4.639 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.594 -3.929 5.345 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.351 -6.583 5.955 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.667 -4.375 6.651 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.042 -5.692 6.947 1.00 0.00 C ATOM 0 H TRP A 8 -13.720 -5.580 0.640 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.476 -4.335 0.097 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.045 -2.795 2.680 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.546 -2.991 1.797 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.443 -6.186 1.372 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.820 -7.769 3.383 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.302 -2.912 5.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.640 -7.598 6.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.431 -3.697 7.457 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.088 -6.010 7.978 1.00 0.00 H new ATOM 128 N LYS A 9 -13.954 -2.607 -1.121 1.00 0.00 N ATOM 129 CA LYS A 9 -13.485 -1.443 -1.863 1.00 0.00 C ATOM 130 C LYS A 9 -14.270 -1.273 -3.160 1.00 0.00 C ATOM 131 O LYS A 9 -14.280 -0.195 -3.754 1.00 0.00 O ATOM 132 CB LYS A 9 -11.992 -1.576 -2.171 1.00 0.00 C ATOM 133 CG LYS A 9 -11.253 -0.250 -2.185 1.00 0.00 C ATOM 134 CD LYS A 9 -11.356 0.460 -0.845 1.00 0.00 C ATOM 135 CE LYS A 9 -10.222 1.454 -0.652 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.534 2.453 0.407 1.00 0.00 N ATOM 0 H LYS A 9 -13.939 -3.479 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.644 -0.560 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.534 -2.230 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.871 -2.060 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.204 -0.420 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.663 0.388 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.312 0.980 -0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.338 -0.275 -0.040 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.310 0.918 -0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.028 1.970 -1.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.736 3.112 0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.390 2.982 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.694 1.963 1.310 1.00 0.00 H new ATOM 150 N GLY A 10 -14.928 -2.344 -3.594 1.00 0.00 N ATOM 151 CA GLY A 10 -15.707 -2.291 -4.817 1.00 0.00 C ATOM 152 C GLY A 10 -14.963 -2.872 -6.004 1.00 0.00 C ATOM 153 O GLY A 10 -13.988 -2.290 -6.480 1.00 0.00 O ATOM 0 H GLY A 10 -14.935 -3.247 -3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.640 -2.837 -4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.973 -1.256 -5.030 1.00 0.00 H new ATOM 157 N CYS A 11 -15.423 -4.023 -6.482 1.00 0.00 N ATOM 158 CA CYS A 11 -14.794 -4.685 -7.619 1.00 0.00 C ATOM 159 C CYS A 11 -15.823 -5.005 -8.699 1.00 0.00 C ATOM 160 O CYS A 11 -16.170 -6.166 -8.918 1.00 0.00 O ATOM 161 CB CYS A 11 -14.097 -5.970 -7.166 1.00 0.00 C ATOM 162 SG CYS A 11 -15.062 -6.961 -5.981 1.00 0.00 S ATOM 0 H CYS A 11 -16.229 -4.517 -6.100 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.052 -4.006 -8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.880 -6.581 -8.042 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.140 -5.711 -6.713 1.00 0.00 H new ATOM 167 N VAL A 12 -16.308 -3.967 -9.373 1.00 0.00 N ATOM 168 CA VAL A 12 -17.296 -4.136 -10.431 1.00 0.00 C ATOM 169 C VAL A 12 -16.627 -4.470 -11.760 1.00 0.00 C ATOM 170 O VAL A 12 -17.285 -4.891 -12.710 1.00 0.00 O ATOM 171 CB VAL A 12 -18.155 -2.869 -10.606 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.051 -2.661 -9.395 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.269 -1.655 -10.840 1.00 0.00 C ATOM 0 H VAL A 12 -16.032 -3.000 -9.205 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.939 -4.964 -10.133 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.792 -2.999 -11.481 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.650 -1.762 -9.536 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.710 -3.521 -9.278 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.436 -2.551 -8.502 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.891 -0.768 -10.962 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.606 -1.518 -9.986 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.674 -1.807 -11.741 1.00 0.00 H new ATOM 183 N ASN A 13 -15.312 -4.281 -11.818 1.00 0.00 N ATOM 184 CA ASN A 13 -14.552 -4.562 -13.030 1.00 0.00 C ATOM 185 C ASN A 13 -13.224 -5.233 -12.696 1.00 0.00 C ATOM 186 O ASN A 13 -12.351 -5.365 -13.554 1.00 0.00 O ATOM 187 CB ASN A 13 -14.302 -3.270 -13.811 1.00 0.00 C ATOM 188 CG ASN A 13 -13.098 -2.506 -13.295 1.00 0.00 C ATOM 189 OD1 ASN A 13 -11.971 -2.732 -13.733 1.00 0.00 O ATOM 190 ND2 ASN A 13 -13.334 -1.596 -12.357 1.00 0.00 N ATOM 0 H ASN A 13 -14.751 -3.934 -11.040 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.138 -5.244 -13.647 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.153 -3.508 -14.864 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -15.186 -2.635 -13.749 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.564 -1.051 -11.970 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -14.286 -1.442 -12.024 1.00 0.00 H new ATOM 197 N ARG A 14 -13.078 -5.655 -11.444 1.00 0.00 N ATOM 198 CA ARG A 14 -11.856 -6.311 -10.996 1.00 0.00 C ATOM 199 C ARG A 14 -12.155 -7.319 -9.890 1.00 0.00 C ATOM 200 O ARG A 14 -11.798 -7.107 -8.730 1.00 0.00 O ATOM 201 CB ARG A 14 -10.848 -5.274 -10.498 1.00 0.00 C ATOM 202 CG ARG A 14 -10.191 -4.479 -11.614 1.00 0.00 C ATOM 203 CD ARG A 14 -8.697 -4.317 -11.378 1.00 0.00 C ATOM 204 NE ARG A 14 -8.154 -3.157 -12.079 1.00 0.00 N ATOM 205 CZ ARG A 14 -7.997 -3.102 -13.397 1.00 0.00 C ATOM 206 NH1 ARG A 14 -8.340 -4.136 -14.153 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.497 -2.011 -13.962 1.00 0.00 N ATOM 0 H ARG A 14 -13.791 -5.554 -10.722 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.427 -6.845 -11.844 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.353 -4.585 -9.821 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.075 -5.780 -9.920 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.358 -4.981 -12.567 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.658 -3.497 -11.686 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.508 -4.216 -10.309 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.178 -5.216 -11.710 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.880 -2.344 -11.527 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.726 -4.977 -13.723 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.218 -4.091 -15.165 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.233 -1.213 -13.384 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.377 -1.970 -14.974 1.00 0.00 H new ATOM 221 N HIS A 15 -12.811 -8.415 -10.256 1.00 0.00 N ATOM 222 CA HIS A 15 -13.158 -9.456 -9.294 1.00 0.00 C ATOM 223 C HIS A 15 -11.921 -10.247 -8.881 1.00 0.00 C ATOM 224 O HIS A 15 -11.650 -10.420 -7.693 1.00 0.00 O ATOM 225 CB HIS A 15 -14.206 -10.398 -9.886 1.00 0.00 C ATOM 226 CG HIS A 15 -15.541 -9.752 -10.098 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.697 -8.542 -10.742 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.785 -10.154 -9.749 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.980 -8.228 -10.778 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.661 -9.190 -10.183 1.00 0.00 N ATOM 0 H HIS A 15 -13.113 -8.606 -11.211 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.573 -8.975 -8.408 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.841 -10.781 -10.839 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.327 -11.255 -9.224 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -14.941 -7.978 -11.130 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.041 -11.064 -9.226 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.400 -7.336 -11.219 1.00 0.00 H new ATOM 238 N GLY A 16 -11.173 -10.727 -9.870 1.00 0.00 N ATOM 239 CA GLY A 16 -9.974 -11.495 -9.589 1.00 0.00 C ATOM 240 C GLY A 16 -8.750 -10.618 -9.418 1.00 0.00 C ATOM 241 O GLY A 16 -7.731 -10.827 -10.076 1.00 0.00 O ATOM 0 H GLY A 16 -11.376 -10.598 -10.861 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.126 -12.082 -8.683 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.800 -12.201 -10.401 1.00 0.00 H new ATOM 245 N ASP A 17 -8.849 -9.632 -8.533 1.00 0.00 N ATOM 246 CA ASP A 17 -7.741 -8.719 -8.278 1.00 0.00 C ATOM 247 C ASP A 17 -7.709 -8.300 -6.811 1.00 0.00 C ATOM 248 O ASP A 17 -7.000 -7.365 -6.437 1.00 0.00 O ATOM 249 CB ASP A 17 -7.855 -7.482 -9.171 1.00 0.00 C ATOM 250 CG ASP A 17 -7.376 -7.743 -10.585 1.00 0.00 C ATOM 251 OD1 ASP A 17 -8.195 -8.187 -11.417 1.00 0.00 O ATOM 252 OD2 ASP A 17 -6.181 -7.505 -10.860 1.00 0.00 O ATOM 0 H ASP A 17 -9.685 -9.445 -7.980 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.812 -9.241 -8.509 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.893 -7.151 -9.197 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.272 -6.669 -8.737 1.00 0.00 H new ATOM 257 N CYS A 18 -8.480 -8.999 -5.985 1.00 0.00 N ATOM 258 CA CYS A 18 -8.541 -8.700 -4.559 1.00 0.00 C ATOM 259 C CYS A 18 -7.298 -9.217 -3.841 1.00 0.00 C ATOM 260 O CYS A 18 -6.617 -10.121 -4.327 1.00 0.00 O ATOM 261 CB CYS A 18 -9.796 -9.320 -3.940 1.00 0.00 C ATOM 262 SG CYS A 18 -11.315 -9.046 -4.907 1.00 0.00 S ATOM 0 H CYS A 18 -9.071 -9.777 -6.278 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.583 -7.617 -4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.640 -10.393 -3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.936 -8.909 -2.940 1.00 0.00 H new ATOM 267 N CYS A 19 -7.007 -8.637 -2.681 1.00 0.00 N ATOM 268 CA CYS A 19 -5.847 -9.038 -1.895 1.00 0.00 C ATOM 269 C CYS A 19 -5.930 -10.513 -1.514 1.00 0.00 C ATOM 270 O CYS A 19 -7.016 -11.089 -1.460 1.00 0.00 O ATOM 271 CB CYS A 19 -5.739 -8.179 -0.633 1.00 0.00 C ATOM 272 SG CYS A 19 -5.248 -6.453 -0.948 1.00 0.00 S ATOM 0 H CYS A 19 -7.559 -7.887 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.957 -8.889 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.701 -8.184 -0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.015 -8.634 0.042 1.00 0.00 H new ATOM 277 N GLU A 20 -4.775 -11.117 -1.252 1.00 0.00 N ATOM 278 CA GLU A 20 -4.719 -12.525 -0.877 1.00 0.00 C ATOM 279 C GLU A 20 -5.670 -12.819 0.280 1.00 0.00 C ATOM 280 O GLU A 20 -5.480 -12.332 1.393 1.00 0.00 O ATOM 281 CB GLU A 20 -3.291 -12.915 -0.489 1.00 0.00 C ATOM 282 CG GLU A 20 -3.142 -14.378 -0.108 1.00 0.00 C ATOM 283 CD GLU A 20 -1.751 -14.915 -0.385 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.870 -14.114 -0.764 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.543 -16.135 -0.223 1.00 0.00 O ATOM 0 H GLU A 20 -3.867 -10.654 -1.292 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.029 -13.117 -1.738 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.624 -12.696 -1.323 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.969 -12.296 0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.370 -14.499 0.951 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.872 -14.969 -0.660 1.00 0.00 H new ATOM 292 N GLY A 21 -6.695 -13.620 0.006 1.00 0.00 N ATOM 293 CA GLY A 21 -7.662 -13.965 1.032 1.00 0.00 C ATOM 294 C GLY A 21 -8.970 -13.217 0.871 1.00 0.00 C ATOM 295 O GLY A 21 -9.787 -13.175 1.792 1.00 0.00 O ATOM 0 H GLY A 21 -6.873 -14.036 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.854 -15.037 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.240 -13.746 2.013 1.00 0.00 H new ATOM 299 N LEU A 22 -9.170 -12.623 -0.300 1.00 0.00 N ATOM 300 CA LEU A 22 -10.389 -11.871 -0.579 1.00 0.00 C ATOM 301 C LEU A 22 -11.126 -12.455 -1.780 1.00 0.00 C ATOM 302 O LEU A 22 -10.509 -13.002 -2.693 1.00 0.00 O ATOM 303 CB LEU A 22 -10.056 -10.400 -0.836 1.00 0.00 C ATOM 304 CG LEU A 22 -9.473 -9.628 0.348 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.395 -8.143 0.030 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.304 -9.864 1.601 1.00 0.00 C ATOM 0 H LEU A 22 -8.504 -12.647 -1.072 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.039 -11.943 0.293 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.348 -10.347 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.965 -9.894 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.463 -9.993 0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.978 -7.609 0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.757 -7.990 -0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.395 -7.763 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.874 -9.307 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.326 -9.527 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.308 -10.927 1.840 1.00 0.00 H new ATOM 318 N GLU A 23 -12.450 -12.332 -1.772 1.00 0.00 N ATOM 319 CA GLU A 23 -13.271 -12.846 -2.862 1.00 0.00 C ATOM 320 C GLU A 23 -14.375 -11.857 -3.225 1.00 0.00 C ATOM 321 O GLU A 23 -15.229 -11.532 -2.399 1.00 0.00 O ATOM 322 CB GLU A 23 -13.885 -14.193 -2.475 1.00 0.00 C ATOM 323 CG GLU A 23 -14.471 -14.216 -1.074 1.00 0.00 C ATOM 324 CD GLU A 23 -15.530 -15.287 -0.901 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.157 -16.464 -0.713 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.731 -14.950 -0.955 1.00 0.00 O ATOM 0 H GLU A 23 -12.976 -11.881 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.630 -12.983 -3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.667 -14.445 -3.191 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.121 -14.966 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.671 -14.382 -0.353 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.905 -13.242 -0.850 1.00 0.00 H new ATOM 333 N CYS A 24 -14.351 -11.382 -4.465 1.00 0.00 N ATOM 334 CA CYS A 24 -15.347 -10.429 -4.939 1.00 0.00 C ATOM 335 C CYS A 24 -16.753 -11.012 -4.827 1.00 0.00 C ATOM 336 O CYS A 24 -17.088 -11.985 -5.501 1.00 0.00 O ATOM 337 CB CYS A 24 -15.060 -10.038 -6.390 1.00 0.00 C ATOM 338 SG CYS A 24 -15.886 -8.505 -6.925 1.00 0.00 S ATOM 0 H CYS A 24 -13.652 -11.642 -5.161 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.290 -9.539 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.984 -9.922 -6.517 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.372 -10.853 -7.043 1.00 0.00 H new ATOM 343 N TRP A 25 -17.570 -10.409 -3.971 1.00 0.00 N ATOM 344 CA TRP A 25 -18.940 -10.867 -3.770 1.00 0.00 C ATOM 345 C TRP A 25 -19.938 -9.877 -4.361 1.00 0.00 C ATOM 346 O TRP A 25 -19.691 -8.671 -4.386 1.00 0.00 O ATOM 347 CB TRP A 25 -19.220 -11.064 -2.279 1.00 0.00 C ATOM 348 CG TRP A 25 -20.553 -11.693 -2.003 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.618 -11.113 -1.375 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.960 -13.022 -2.345 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.663 -12.003 -1.306 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.285 -13.180 -1.894 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.335 -14.093 -2.989 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.993 -14.367 -2.067 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.039 -15.270 -3.160 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.357 -15.399 -2.701 1.00 0.00 C ATOM 0 H TRP A 25 -17.308 -9.602 -3.405 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.056 -11.821 -4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.436 -11.687 -1.849 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.171 -10.098 -1.777 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.636 -10.104 -0.990 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.573 -11.817 -0.885 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.320 -14.003 -3.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.008 -14.469 -1.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.565 -16.105 -3.656 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.881 -16.332 -2.851 1.00 0.00 H new ATOM 367 N LYS A 26 -21.066 -10.393 -4.836 1.00 0.00 N ATOM 368 CA LYS A 26 -22.103 -9.554 -5.425 1.00 0.00 C ATOM 369 C LYS A 26 -23.244 -9.325 -4.439 1.00 0.00 C ATOM 370 O LYS A 26 -23.645 -10.237 -3.717 1.00 0.00 O ATOM 371 CB LYS A 26 -22.643 -10.198 -6.704 1.00 0.00 C ATOM 372 CG LYS A 26 -23.047 -11.652 -6.530 1.00 0.00 C ATOM 373 CD LYS A 26 -21.928 -12.595 -6.941 1.00 0.00 C ATOM 374 CE LYS A 26 -21.953 -12.870 -8.437 1.00 0.00 C ATOM 375 NZ LYS A 26 -20.611 -13.258 -8.952 1.00 0.00 N ATOM 0 H LYS A 26 -21.286 -11.389 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.659 -8.589 -5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.506 -9.629 -7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.883 -10.132 -7.483 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -23.314 -11.834 -5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.935 -11.858 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -20.966 -12.162 -6.665 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -22.023 -13.534 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -22.667 -13.666 -8.648 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -22.301 -11.982 -8.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -20.670 -13.437 -9.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -19.935 -12.488 -8.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -20.289 -14.120 -8.468 1.00 0.00 H new ATOM 389 N ARG A 27 -23.762 -8.101 -4.415 1.00 0.00 N ATOM 390 CA ARG A 27 -24.856 -7.753 -3.517 1.00 0.00 C ATOM 391 C ARG A 27 -25.946 -6.986 -4.261 1.00 0.00 C ATOM 392 O ARG A 27 -25.675 -6.305 -5.250 1.00 0.00 O ATOM 393 CB ARG A 27 -24.337 -6.915 -2.347 1.00 0.00 C ATOM 394 CG ARG A 27 -23.766 -7.746 -1.210 1.00 0.00 C ATOM 395 CD ARG A 27 -22.926 -6.899 -0.267 1.00 0.00 C ATOM 396 NE ARG A 27 -23.753 -6.079 0.615 1.00 0.00 N ATOM 397 CZ ARG A 27 -24.366 -6.550 1.695 1.00 0.00 C ATOM 398 NH1 ARG A 27 -24.245 -7.828 2.025 1.00 0.00 N ATOM 399 NH2 ARG A 27 -25.100 -5.741 2.448 1.00 0.00 N ATOM 0 H ARG A 27 -23.442 -7.335 -5.007 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.284 -8.678 -3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.567 -6.235 -2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.150 -6.299 -1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.580 -8.212 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -23.156 -8.552 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -22.289 -7.548 0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -22.267 -6.255 -0.848 1.00 0.00 H new ATOM 0 HE ARG A 27 -23.866 -5.091 0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -23.680 -8.452 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -24.717 -8.187 2.855 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -25.194 -4.757 2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -25.571 -6.103 3.277 1.00 0.00 H new ATOM 413 N ARG A 28 -27.179 -7.103 -3.778 1.00 0.00 N ATOM 414 CA ARG A 28 -28.310 -6.422 -4.398 1.00 0.00 C ATOM 415 C ARG A 28 -28.509 -5.036 -3.791 1.00 0.00 C ATOM 416 O ARG A 28 -29.028 -4.131 -4.444 1.00 0.00 O ATOM 417 CB ARG A 28 -29.585 -7.252 -4.232 1.00 0.00 C ATOM 418 CG ARG A 28 -30.816 -6.605 -4.844 1.00 0.00 C ATOM 419 CD ARG A 28 -31.966 -7.593 -4.959 1.00 0.00 C ATOM 420 NE ARG A 28 -31.899 -8.368 -6.196 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.867 -9.179 -6.608 1.00 0.00 C ATOM 422 NH1 ARG A 28 -33.969 -9.322 -5.885 1.00 0.00 N ATOM 423 NH2 ARG A 28 -32.733 -9.850 -7.744 1.00 0.00 N ATOM 0 H ARG A 28 -27.420 -7.662 -2.960 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.095 -6.307 -5.460 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.434 -8.230 -4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.763 -7.420 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.124 -5.756 -4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.570 -6.215 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.949 -8.270 -4.105 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -32.913 -7.054 -4.919 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.063 -8.282 -6.775 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -34.075 -8.809 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -34.711 -9.945 -6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -31.886 -9.744 -8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.477 -10.472 -8.059 1.00 0.00 H new ATOM 437 N ARG A 29 -28.094 -4.879 -2.539 1.00 0.00 N ATOM 438 CA ARG A 29 -28.229 -3.604 -1.844 1.00 0.00 C ATOM 439 C ARG A 29 -27.030 -2.703 -2.124 1.00 0.00 C ATOM 440 O ARG A 29 -27.131 -1.478 -2.052 1.00 0.00 O ATOM 441 CB ARG A 29 -28.368 -3.833 -0.337 1.00 0.00 C ATOM 442 CG ARG A 29 -29.773 -4.219 0.093 1.00 0.00 C ATOM 443 CD ARG A 29 -30.663 -2.996 0.251 1.00 0.00 C ATOM 444 NE ARG A 29 -30.291 -2.195 1.415 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.031 -1.198 1.888 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.175 -0.880 1.299 1.00 0.00 N ATOM 447 NH2 ARG A 29 -30.625 -0.516 2.951 1.00 0.00 N ATOM 0 H ARG A 29 -27.662 -5.618 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.127 -3.110 -2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.675 -4.617 -0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -28.073 -2.925 0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.208 -4.894 -0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.729 -4.763 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -30.598 -2.382 -0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.701 -3.313 0.346 1.00 0.00 H new ATOM 0 HE ARG A 29 -29.415 -2.413 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.489 -1.401 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -32.741 -0.114 1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -29.744 -0.757 3.406 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -31.194 0.249 3.314 1.00 0.00 H new ATOM 461 N SER A 30 -25.896 -3.318 -2.443 1.00 0.00 N ATOM 462 CA SER A 30 -24.676 -2.571 -2.730 1.00 0.00 C ATOM 463 C SER A 30 -23.904 -3.212 -3.879 1.00 0.00 C ATOM 464 O SER A 30 -24.117 -4.379 -4.210 1.00 0.00 O ATOM 465 CB SER A 30 -23.792 -2.500 -1.484 1.00 0.00 C ATOM 466 OG SER A 30 -22.583 -1.812 -1.755 1.00 0.00 O ATOM 0 H SER A 30 -25.796 -4.331 -2.509 1.00 0.00 H new ATOM 0 HA SER A 30 -24.959 -1.560 -3.025 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.329 -1.995 -0.681 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.570 -3.508 -1.134 1.00 0.00 H new ATOM 0 HG SER A 30 -22.036 -1.779 -0.942 1.00 0.00 H new ATOM 472 N PHE A 31 -23.007 -2.441 -4.484 1.00 0.00 N ATOM 473 CA PHE A 31 -22.203 -2.932 -5.597 1.00 0.00 C ATOM 474 C PHE A 31 -21.261 -4.041 -5.140 1.00 0.00 C ATOM 475 O PHE A 31 -20.983 -4.182 -3.949 1.00 0.00 O ATOM 476 CB PHE A 31 -21.399 -1.787 -6.217 1.00 0.00 C ATOM 477 CG PHE A 31 -20.627 -0.984 -5.210 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.438 -1.464 -4.686 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.090 0.252 -4.788 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.724 -0.727 -3.760 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.380 0.994 -3.863 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.197 0.503 -3.347 1.00 0.00 C ATOM 0 H PHE A 31 -22.818 -1.473 -4.222 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.879 -3.341 -6.348 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.706 -2.196 -6.952 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.079 -1.125 -6.754 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.064 -2.426 -5.005 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.016 0.640 -5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.798 -1.112 -3.360 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -20.750 1.957 -3.544 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.643 1.080 -2.622 1.00 0.00 H new ATOM 492 N GLU A 32 -20.773 -4.827 -6.095 1.00 0.00 N ATOM 493 CA GLU A 32 -19.863 -5.925 -5.790 1.00 0.00 C ATOM 494 C GLU A 32 -18.587 -5.407 -5.132 1.00 0.00 C ATOM 495 O GLU A 32 -17.981 -4.444 -5.601 1.00 0.00 O ATOM 496 CB GLU A 32 -19.516 -6.698 -7.064 1.00 0.00 C ATOM 497 CG GLU A 32 -20.723 -7.017 -7.930 1.00 0.00 C ATOM 498 CD GLU A 32 -20.558 -8.309 -8.707 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.900 -9.234 -8.188 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.088 -8.393 -9.835 1.00 0.00 O ATOM 0 H GLU A 32 -20.993 -4.724 -7.086 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.364 -6.596 -5.092 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.803 -6.117 -7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -19.020 -7.629 -6.790 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.609 -7.087 -7.300 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.892 -6.197 -8.628 1.00 0.00 H new ATOM 507 N VAL A 33 -18.185 -6.054 -4.043 1.00 0.00 N ATOM 508 CA VAL A 33 -16.982 -5.660 -3.320 1.00 0.00 C ATOM 509 C VAL A 33 -16.175 -6.880 -2.890 1.00 0.00 C ATOM 510 O VAL A 33 -16.716 -7.978 -2.751 1.00 0.00 O ATOM 511 CB VAL A 33 -17.324 -4.820 -2.075 1.00 0.00 C ATOM 512 CG1 VAL A 33 -18.179 -3.621 -2.459 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.028 -5.675 -1.033 1.00 0.00 C ATOM 0 H VAL A 33 -18.675 -6.854 -3.642 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.386 -5.056 -4.004 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.395 -4.450 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.411 -3.039 -1.567 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.634 -2.997 -3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -19.105 -3.967 -2.918 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.262 -5.066 -0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -18.950 -6.076 -1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.377 -6.498 -0.737 1.00 0.00 H new ATOM 523 N CYS A 34 -14.879 -6.681 -2.679 1.00 0.00 N ATOM 524 CA CYS A 34 -13.996 -7.764 -2.264 1.00 0.00 C ATOM 525 C CYS A 34 -14.161 -8.061 -0.776 1.00 0.00 C ATOM 526 O CYS A 34 -13.653 -7.329 0.074 1.00 0.00 O ATOM 527 CB CYS A 34 -12.539 -7.406 -2.565 1.00 0.00 C ATOM 528 SG CYS A 34 -12.146 -7.322 -4.342 1.00 0.00 S ATOM 0 H CYS A 34 -14.416 -5.779 -2.789 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.268 -8.657 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.311 -6.443 -2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.890 -8.145 -2.095 1.00 0.00 H new ATOM 533 N VAL A 35 -14.874 -9.140 -0.469 1.00 0.00 N ATOM 534 CA VAL A 35 -15.106 -9.535 0.915 1.00 0.00 C ATOM 535 C VAL A 35 -14.136 -10.630 1.343 1.00 0.00 C ATOM 536 O VAL A 35 -13.629 -11.399 0.527 1.00 0.00 O ATOM 537 CB VAL A 35 -16.549 -10.032 1.123 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.534 -8.880 0.998 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.879 -11.137 0.132 1.00 0.00 C ATOM 0 H VAL A 35 -15.301 -9.756 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.943 -8.649 1.529 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.633 -10.441 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.548 -9.250 1.148 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.308 -8.125 1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.452 -8.438 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.902 -11.477 0.293 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.779 -10.756 -0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.193 -11.972 0.276 1.00 0.00 H new ATOM 549 N PRO A 36 -13.870 -10.705 2.656 1.00 0.00 N ATOM 550 CA PRO A 36 -12.960 -11.704 3.224 1.00 0.00 C ATOM 551 C PRO A 36 -13.534 -13.115 3.160 1.00 0.00 C ATOM 552 O PRO A 36 -14.670 -13.354 3.572 1.00 0.00 O ATOM 553 CB PRO A 36 -12.804 -11.256 4.679 1.00 0.00 C ATOM 554 CG PRO A 36 -14.048 -10.492 4.975 1.00 0.00 C ATOM 555 CD PRO A 36 -14.439 -9.821 3.687 1.00 0.00 C ATOM 0 HA PRO A 36 -12.019 -11.755 2.676 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.696 -12.111 5.347 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.918 -10.635 4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.839 -11.155 5.325 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.877 -9.757 5.761 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.521 -9.736 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.033 -8.812 3.620 1.00 0.00 H new ATOM 563 N LYS A 37 -12.743 -14.048 2.641 1.00 0.00 N ATOM 564 CA LYS A 37 -13.172 -15.437 2.524 1.00 0.00 C ATOM 565 C LYS A 37 -13.687 -15.961 3.861 1.00 0.00 C ATOM 566 O LYS A 37 -13.182 -15.592 4.921 1.00 0.00 O ATOM 567 CB LYS A 37 -12.014 -16.310 2.034 1.00 0.00 C ATOM 568 CG LYS A 37 -11.415 -15.844 0.718 1.00 0.00 C ATOM 569 CD LYS A 37 -10.368 -16.818 0.206 1.00 0.00 C ATOM 570 CE LYS A 37 -9.321 -17.119 1.267 1.00 0.00 C ATOM 571 NZ LYS A 37 -8.011 -17.492 0.664 1.00 0.00 N ATOM 0 H LYS A 37 -11.801 -13.867 2.294 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.984 -15.481 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.233 -16.323 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.366 -17.335 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.206 -15.735 -0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.964 -14.860 0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.852 -17.745 -0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.883 -16.402 -0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.191 -16.246 1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.672 -17.931 1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.265 -17.425 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.059 -18.467 0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.793 -16.845 -0.120 1.00 0.00 H new ATOM 585 N THR A 38 -14.696 -16.826 3.803 1.00 0.00 N ATOM 586 CA THR A 38 -15.279 -17.401 5.008 1.00 0.00 C ATOM 587 C THR A 38 -14.941 -18.883 5.130 1.00 0.00 C ATOM 588 O THR A 38 -14.594 -19.547 4.153 1.00 0.00 O ATOM 589 CB THR A 38 -16.810 -17.233 5.026 1.00 0.00 C ATOM 590 OG1 THR A 38 -17.320 -17.239 3.688 1.00 0.00 O ATOM 591 CG2 THR A 38 -17.204 -15.937 5.719 1.00 0.00 C ATOM 0 H THR A 38 -15.126 -17.143 2.934 1.00 0.00 H new ATOM 0 HA THR A 38 -14.851 -16.863 5.854 1.00 0.00 H new ATOM 0 HB THR A 38 -17.238 -18.068 5.581 1.00 0.00 H new ATOM 0 HG1 THR A 38 -18.294 -17.133 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 38 -18.290 -15.840 5.719 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.840 -15.949 6.746 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.765 -15.092 5.188 1.00 0.00 H new ATOM 599 N PRO A 39 -15.044 -19.415 6.356 1.00 0.00 N ATOM 600 CA PRO A 39 -14.754 -20.825 6.634 1.00 0.00 C ATOM 601 C PRO A 39 -15.797 -21.761 6.034 1.00 0.00 C ATOM 602 O PRO A 39 -16.782 -22.110 6.685 1.00 0.00 O ATOM 603 CB PRO A 39 -14.786 -20.899 8.163 1.00 0.00 C ATOM 604 CG PRO A 39 -15.668 -19.773 8.578 1.00 0.00 C ATOM 605 CD PRO A 39 -15.452 -18.682 7.567 1.00 0.00 C ATOM 0 HA PRO A 39 -13.806 -21.139 6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -15.179 -21.856 8.505 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -13.787 -20.795 8.585 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.713 -20.083 8.600 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.417 -19.430 9.582 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -16.361 -18.104 7.400 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.683 -17.981 7.891 1.00 0.00 H new ATOM 613 N LYS A 40 -15.576 -22.164 4.787 1.00 0.00 N ATOM 614 CA LYS A 40 -16.496 -23.061 4.098 1.00 0.00 C ATOM 615 C LYS A 40 -16.062 -24.515 4.259 1.00 0.00 C ATOM 616 O LYS A 40 -15.058 -24.941 3.687 1.00 0.00 O ATOM 617 CB LYS A 40 -16.573 -22.703 2.612 1.00 0.00 C ATOM 618 CG LYS A 40 -17.932 -22.975 1.991 1.00 0.00 C ATOM 619 CD LYS A 40 -18.964 -21.951 2.435 1.00 0.00 C ATOM 620 CE LYS A 40 -18.995 -20.751 1.501 1.00 0.00 C ATOM 621 NZ LYS A 40 -19.967 -19.719 1.956 1.00 0.00 N ATOM 0 H LYS A 40 -14.767 -21.883 4.233 1.00 0.00 H new ATOM 0 HA LYS A 40 -17.483 -22.943 4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -16.331 -21.647 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -15.815 -23.270 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -17.846 -22.959 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -18.267 -23.974 2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -19.950 -22.416 2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -18.737 -21.619 3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -17.999 -20.311 1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -19.258 -21.080 0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -19.958 -18.918 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.921 -20.131 1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -19.701 -19.386 2.905 1.00 0.00 H new ATOM 635 N THR A 41 -16.825 -25.273 5.040 1.00 0.00 N ATOM 636 CA THR A 41 -16.519 -26.678 5.275 1.00 0.00 C ATOM 637 C THR A 41 -17.259 -27.575 4.289 1.00 0.00 C ATOM 638 O THR A 41 -16.677 -28.494 3.712 1.00 0.00 O ATOM 639 CB THR A 41 -16.887 -27.100 6.710 1.00 0.00 C ATOM 640 OG1 THR A 41 -18.230 -26.703 7.009 1.00 0.00 O ATOM 641 CG2 THR A 41 -15.933 -26.479 7.719 1.00 0.00 C ATOM 0 H THR A 41 -17.660 -24.937 5.521 1.00 0.00 H new ATOM 0 HA THR A 41 -15.445 -26.795 5.133 1.00 0.00 H new ATOM 0 HB THR A 41 -16.806 -28.185 6.777 1.00 0.00 H new ATOM 0 HG1 THR A 41 -18.456 -26.977 7.922 1.00 0.00 H new ATOM 0 HG21 THR A 41 -16.213 -26.792 8.725 1.00 0.00 H new ATOM 0 HG22 THR A 41 -14.915 -26.807 7.507 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.986 -25.393 7.649 1.00 0.00 H new TER 649 THR A 41