USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= -2.91! C(o=-3.5!,f=-3.1!) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.609 K(o=-3.5,f=-12!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -164:sc=-0.00436 (180deg=-0.367) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.493 K(o=-0.49,f=-1.4) USER MOD Single : A 11 SER OG : rot 97:sc= 1.38 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -139:sc= 1.28 (180deg=0.951) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0833 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= 1.23 (180deg=1.21) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -129:sc= 0.0799 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.167 12.469 -19.733 1.00 0.00 N ATOM 2 CA GLY A 1 5.646 12.491 -19.828 1.00 0.00 C ATOM 3 C GLY A 1 6.302 12.682 -18.479 1.00 0.00 C ATOM 4 O GLY A 1 5.951 11.996 -17.513 1.00 0.00 O ATOM 0 H1 GLY A 1 3.760 12.336 -20.681 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.870 11.686 -19.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.831 13.369 -19.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.994 11.558 -20.270 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.954 13.295 -20.497 1.00 0.00 H new ATOM 10 N SER A 2 7.248 13.619 -18.413 1.00 0.00 N ATOM 11 CA SER A 2 7.960 13.935 -17.178 1.00 0.00 C ATOM 12 C SER A 2 8.545 12.682 -16.523 1.00 0.00 C ATOM 13 O SER A 2 8.453 12.500 -15.307 1.00 0.00 O ATOM 14 CB SER A 2 7.033 14.666 -16.200 1.00 0.00 C ATOM 15 OG SER A 2 5.969 15.311 -16.888 1.00 0.00 O ATOM 0 H SER A 2 7.541 14.179 -19.214 1.00 0.00 H new ATOM 0 HA SER A 2 8.792 14.590 -17.436 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.627 13.956 -15.480 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.604 15.403 -15.635 1.00 0.00 H new ATOM 0 HG SER A 2 5.391 15.768 -16.242 1.00 0.00 H new ATOM 21 N MET A 3 9.130 11.812 -17.335 1.00 0.00 N ATOM 22 CA MET A 3 9.763 10.610 -16.819 1.00 0.00 C ATOM 23 C MET A 3 11.277 10.769 -16.828 1.00 0.00 C ATOM 24 O MET A 3 11.876 11.097 -15.805 1.00 0.00 O ATOM 25 CB MET A 3 9.350 9.385 -17.641 1.00 0.00 C ATOM 26 CG MET A 3 9.813 8.065 -17.045 1.00 0.00 C ATOM 27 SD MET A 3 10.821 7.104 -18.192 1.00 0.00 S ATOM 28 CE MET A 3 11.728 6.063 -17.053 1.00 0.00 C ATOM 0 H MET A 3 9.179 11.917 -18.348 1.00 0.00 H new ATOM 0 HA MET A 3 9.432 10.459 -15.792 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.264 9.370 -17.734 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.755 9.481 -18.648 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.386 8.261 -16.139 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.943 7.478 -16.751 1.00 0.00 H new ATOM 0 HE1 MET A 3 12.583 5.621 -17.565 1.00 0.00 H new ATOM 0 HE2 MET A 3 12.079 6.662 -16.213 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.076 5.270 -16.686 1.00 0.00 H new ATOM 38 N SER A 4 11.880 10.570 -17.999 1.00 0.00 N ATOM 39 CA SER A 4 13.331 10.608 -18.152 1.00 0.00 C ATOM 40 C SER A 4 14.004 9.632 -17.180 1.00 0.00 C ATOM 41 O SER A 4 14.031 8.428 -17.424 1.00 0.00 O ATOM 42 CB SER A 4 13.857 12.034 -17.955 1.00 0.00 C ATOM 43 OG SER A 4 12.947 12.991 -18.479 1.00 0.00 O ATOM 0 H SER A 4 11.377 10.378 -18.865 1.00 0.00 H new ATOM 0 HA SER A 4 13.579 10.295 -19.166 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.017 12.223 -16.893 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.824 12.140 -18.447 1.00 0.00 H new ATOM 0 HG SER A 4 13.304 13.893 -18.340 1.00 0.00 H new ATOM 49 N THR A 5 14.526 10.150 -16.076 1.00 0.00 N ATOM 50 CA THR A 5 15.176 9.314 -15.075 1.00 0.00 C ATOM 51 C THR A 5 14.363 9.275 -13.779 1.00 0.00 C ATOM 52 O THR A 5 14.757 8.643 -12.797 1.00 0.00 O ATOM 53 CB THR A 5 16.599 9.828 -14.781 1.00 0.00 C ATOM 54 OG1 THR A 5 17.006 10.745 -15.811 1.00 0.00 O ATOM 55 CG2 THR A 5 17.587 8.672 -14.705 1.00 0.00 C ATOM 0 H THR A 5 14.512 11.145 -15.851 1.00 0.00 H new ATOM 0 HA THR A 5 15.238 8.303 -15.477 1.00 0.00 H new ATOM 0 HB THR A 5 16.589 10.339 -13.818 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.910 11.071 -15.620 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.584 9.059 -14.497 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.289 7.990 -13.909 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.596 8.138 -15.655 1.00 0.00 H new ATOM 63 N LYS A 6 13.222 9.948 -13.786 1.00 0.00 N ATOM 64 CA LYS A 6 12.354 10.007 -12.618 1.00 0.00 C ATOM 65 C LYS A 6 11.189 9.036 -12.769 1.00 0.00 C ATOM 66 O LYS A 6 10.038 9.443 -12.947 1.00 0.00 O ATOM 67 CB LYS A 6 11.834 11.433 -12.410 1.00 0.00 C ATOM 68 CG LYS A 6 12.041 11.956 -10.999 1.00 0.00 C ATOM 69 CD LYS A 6 11.006 13.007 -10.641 1.00 0.00 C ATOM 70 CE LYS A 6 11.610 14.105 -9.785 1.00 0.00 C ATOM 71 NZ LYS A 6 11.383 15.451 -10.368 1.00 0.00 N ATOM 0 H LYS A 6 12.873 10.465 -14.593 1.00 0.00 H new ATOM 0 HA LYS A 6 12.935 9.717 -11.742 1.00 0.00 H new ATOM 0 HB2 LYS A 6 12.334 12.099 -13.113 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.770 11.461 -12.647 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.983 11.130 -10.291 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.040 12.382 -10.910 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.593 13.439 -11.552 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.179 12.539 -10.107 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.177 14.065 -8.785 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.681 13.933 -9.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.811 16.172 -9.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.818 15.498 -11.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.361 15.627 -10.448 1.00 0.00 H new ATOM 85 N ASN A 7 11.494 7.749 -12.712 1.00 0.00 N ATOM 86 CA ASN A 7 10.471 6.723 -12.832 1.00 0.00 C ATOM 87 C ASN A 7 9.905 6.382 -11.459 1.00 0.00 C ATOM 88 O ASN A 7 10.602 6.495 -10.450 1.00 0.00 O ATOM 89 CB ASN A 7 11.046 5.470 -13.519 1.00 0.00 C ATOM 90 CG ASN A 7 11.022 4.222 -12.646 1.00 0.00 C ATOM 91 OD1 ASN A 7 10.009 3.528 -12.555 1.00 0.00 O ATOM 92 ND2 ASN A 7 12.149 3.912 -12.025 1.00 0.00 N ATOM 0 H ASN A 7 12.440 7.391 -12.584 1.00 0.00 H new ATOM 0 HA ASN A 7 9.659 7.105 -13.451 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.480 5.275 -14.430 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.074 5.672 -13.819 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.199 3.073 -11.447 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.968 4.512 -12.125 1.00 0.00 H new ATOM 99 N PHE A 8 8.633 5.990 -11.440 1.00 0.00 N ATOM 100 CA PHE A 8 7.958 5.556 -10.221 1.00 0.00 C ATOM 101 C PHE A 8 7.946 6.651 -9.157 1.00 0.00 C ATOM 102 O PHE A 8 8.721 6.616 -8.200 1.00 0.00 O ATOM 103 CB PHE A 8 8.617 4.288 -9.675 1.00 0.00 C ATOM 104 CG PHE A 8 7.752 3.511 -8.721 1.00 0.00 C ATOM 105 CD1 PHE A 8 6.503 3.054 -9.113 1.00 0.00 C ATOM 106 CD2 PHE A 8 8.192 3.234 -7.437 1.00 0.00 C ATOM 107 CE1 PHE A 8 5.707 2.335 -8.242 1.00 0.00 C ATOM 108 CE2 PHE A 8 7.399 2.516 -6.560 1.00 0.00 C ATOM 109 CZ PHE A 8 6.157 2.066 -6.964 1.00 0.00 C ATOM 0 H PHE A 8 8.041 5.965 -12.271 1.00 0.00 H new ATOM 0 HA PHE A 8 6.921 5.339 -10.477 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.888 3.643 -10.511 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.543 4.561 -9.169 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.148 3.263 -10.111 1.00 0.00 H new ATOM 0 HD2 PHE A 8 9.163 3.582 -7.118 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.736 1.984 -8.559 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.751 2.307 -5.560 1.00 0.00 H new ATOM 0 HZ PHE A 8 5.538 1.504 -6.281 1.00 0.00 H new ATOM 119 N ARG A 9 7.065 7.624 -9.321 1.00 0.00 N ATOM 120 CA ARG A 9 6.920 8.676 -8.330 1.00 0.00 C ATOM 121 C ARG A 9 5.822 8.309 -7.338 1.00 0.00 C ATOM 122 O ARG A 9 4.707 7.963 -7.729 1.00 0.00 O ATOM 123 CB ARG A 9 6.633 10.034 -8.992 1.00 0.00 C ATOM 124 CG ARG A 9 5.390 10.065 -9.867 1.00 0.00 C ATOM 125 CD ARG A 9 4.338 11.007 -9.301 1.00 0.00 C ATOM 126 NE ARG A 9 3.281 10.281 -8.604 1.00 0.00 N ATOM 127 CZ ARG A 9 2.603 10.755 -7.558 1.00 0.00 C ATOM 128 NH1 ARG A 9 2.822 11.988 -7.112 1.00 0.00 N ATOM 129 NH2 ARG A 9 1.685 9.997 -6.972 1.00 0.00 N ATOM 0 H ARG A 9 6.443 7.707 -10.125 1.00 0.00 H new ATOM 0 HA ARG A 9 7.862 8.772 -7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.530 10.788 -8.212 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.494 10.317 -9.598 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.660 10.381 -10.875 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.975 9.060 -9.949 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.810 11.710 -8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.903 11.595 -10.109 1.00 0.00 H new ATOM 0 HE ARG A 9 3.045 9.347 -8.940 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.514 12.581 -7.571 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.298 12.341 -6.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.501 9.057 -7.322 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.164 10.355 -6.172 1.00 0.00 H new ATOM 143 N VAL A 10 6.148 8.356 -6.056 1.00 0.00 N ATOM 144 CA VAL A 10 5.198 8.010 -5.008 1.00 0.00 C ATOM 145 C VAL A 10 5.188 9.093 -3.941 1.00 0.00 C ATOM 146 O VAL A 10 6.241 9.491 -3.442 1.00 0.00 O ATOM 147 CB VAL A 10 5.537 6.649 -4.354 1.00 0.00 C ATOM 148 CG1 VAL A 10 4.600 6.348 -3.192 1.00 0.00 C ATOM 149 CG2 VAL A 10 5.477 5.528 -5.380 1.00 0.00 C ATOM 0 H VAL A 10 7.068 8.632 -5.714 1.00 0.00 H new ATOM 0 HA VAL A 10 4.213 7.930 -5.469 1.00 0.00 H new ATOM 0 HB VAL A 10 6.553 6.713 -3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.863 5.386 -2.753 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.694 7.129 -2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.572 6.314 -3.553 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.719 4.581 -4.898 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.474 5.475 -5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.196 5.724 -6.176 1.00 0.00 H new ATOM 159 N SER A 11 4.006 9.583 -3.613 1.00 0.00 N ATOM 160 CA SER A 11 3.860 10.606 -2.597 1.00 0.00 C ATOM 161 C SER A 11 4.019 9.999 -1.209 1.00 0.00 C ATOM 162 O SER A 11 3.601 8.867 -0.969 1.00 0.00 O ATOM 163 CB SER A 11 2.487 11.261 -2.730 1.00 0.00 C ATOM 164 OG SER A 11 1.729 10.638 -3.760 1.00 0.00 O ATOM 0 H SER A 11 3.129 9.286 -4.040 1.00 0.00 H new ATOM 0 HA SER A 11 4.635 11.360 -2.734 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.951 11.189 -1.783 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.605 12.322 -2.950 1.00 0.00 H new ATOM 0 HG SER A 11 1.124 9.975 -3.366 1.00 0.00 H new ATOM 170 N ASP A 12 4.638 10.733 -0.298 1.00 0.00 N ATOM 171 CA ASP A 12 4.733 10.269 1.074 1.00 0.00 C ATOM 172 C ASP A 12 3.401 10.467 1.770 1.00 0.00 C ATOM 173 O ASP A 12 2.656 11.397 1.456 1.00 0.00 O ATOM 174 CB ASP A 12 5.840 10.981 1.841 1.00 0.00 C ATOM 175 CG ASP A 12 6.152 10.285 3.153 1.00 0.00 C ATOM 176 OD1 ASP A 12 5.879 9.071 3.265 1.00 0.00 O ATOM 177 OD2 ASP A 12 6.662 10.947 4.080 1.00 0.00 O ATOM 0 H ASP A 12 5.075 11.637 -0.480 1.00 0.00 H new ATOM 0 HA ASP A 12 4.984 9.209 1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.740 11.021 1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.542 12.011 2.037 1.00 0.00 H new ATOM 182 N GLY A 13 3.100 9.585 2.701 1.00 0.00 N ATOM 183 CA GLY A 13 1.795 9.589 3.327 1.00 0.00 C ATOM 184 C GLY A 13 0.830 8.685 2.592 1.00 0.00 C ATOM 185 O GLY A 13 -0.258 8.382 3.086 1.00 0.00 O ATOM 0 H GLY A 13 3.736 8.862 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.885 9.262 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.402 10.605 3.346 1.00 0.00 H new ATOM 189 N ASP A 14 1.246 8.261 1.404 1.00 0.00 N ATOM 190 CA ASP A 14 0.485 7.310 0.605 1.00 0.00 C ATOM 191 C ASP A 14 0.558 5.940 1.253 1.00 0.00 C ATOM 192 O ASP A 14 1.450 5.675 2.064 1.00 0.00 O ATOM 193 CB ASP A 14 1.042 7.213 -0.822 1.00 0.00 C ATOM 194 CG ASP A 14 0.364 8.147 -1.809 1.00 0.00 C ATOM 195 OD1 ASP A 14 -0.707 8.698 -1.484 1.00 0.00 O ATOM 196 OD2 ASP A 14 0.908 8.340 -2.916 1.00 0.00 O ATOM 0 H ASP A 14 2.117 8.566 0.970 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.547 7.656 0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.109 7.434 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.936 6.187 -1.175 1.00 0.00 H new ATOM 201 N TRP A 15 -0.355 5.070 0.880 1.00 0.00 N ATOM 202 CA TRP A 15 -0.397 3.728 1.426 1.00 0.00 C ATOM 203 C TRP A 15 -0.362 2.727 0.288 1.00 0.00 C ATOM 204 O TRP A 15 -1.068 2.886 -0.702 1.00 0.00 O ATOM 205 CB TRP A 15 -1.655 3.525 2.286 1.00 0.00 C ATOM 206 CG TRP A 15 -2.938 3.721 1.532 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.472 4.904 1.121 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.848 2.701 1.101 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.653 4.686 0.456 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.910 3.339 0.434 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.864 1.312 1.213 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.978 2.628 -0.119 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.919 0.610 0.668 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.966 1.264 0.012 1.00 0.00 C ATOM 0 H TRP A 15 -1.084 5.269 0.195 1.00 0.00 H new ATOM 0 HA TRP A 15 0.470 3.577 2.069 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.640 2.519 2.705 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.627 4.220 3.125 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.030 5.874 1.293 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.244 5.409 0.045 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.063 0.793 1.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.783 3.135 -0.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.936 -0.467 0.750 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.779 0.684 -0.399 1.00 0.00 H new ATOM 225 N ILE A 16 0.476 1.715 0.407 1.00 0.00 N ATOM 226 CA ILE A 16 0.551 0.705 -0.629 1.00 0.00 C ATOM 227 C ILE A 16 -0.724 -0.127 -0.628 1.00 0.00 C ATOM 228 O ILE A 16 -1.433 -0.183 -1.629 1.00 0.00 O ATOM 229 CB ILE A 16 1.798 -0.196 -0.473 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.938 -0.728 0.956 1.00 0.00 C ATOM 231 CG2 ILE A 16 3.040 0.585 -0.867 1.00 0.00 C ATOM 232 CD1 ILE A 16 1.941 -2.239 1.035 1.00 0.00 C ATOM 0 H ILE A 16 1.105 1.572 1.197 1.00 0.00 H new ATOM 0 HA ILE A 16 0.648 1.213 -1.589 1.00 0.00 H new ATOM 0 HB ILE A 16 1.680 -1.057 -1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.863 -0.347 1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.119 -0.341 1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.919 -0.050 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.953 0.908 -1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.140 1.458 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.043 -2.549 2.075 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.006 -2.626 0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.776 -2.632 0.456 1.00 0.00 H new ATOM 243 N CYS A 17 -1.026 -0.693 0.529 1.00 0.00 N ATOM 244 CA CYS A 17 -2.194 -1.527 0.732 1.00 0.00 C ATOM 245 C CYS A 17 -2.450 -1.633 2.235 1.00 0.00 C ATOM 246 O CYS A 17 -1.594 -1.223 3.027 1.00 0.00 O ATOM 247 CB CYS A 17 -1.956 -2.900 0.101 1.00 0.00 C ATOM 248 SG CYS A 17 -2.419 -2.975 -1.655 1.00 0.00 S ATOM 0 H CYS A 17 -0.455 -0.582 1.367 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.073 -1.093 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.903 -3.161 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.525 -3.649 0.652 1.00 0.00 H new ATOM 253 N PRO A 18 -3.614 -2.152 2.665 1.00 0.00 N ATOM 254 CA PRO A 18 -3.938 -2.250 4.085 1.00 0.00 C ATOM 255 C PRO A 18 -2.991 -3.203 4.801 1.00 0.00 C ATOM 256 O PRO A 18 -2.635 -2.999 5.968 1.00 0.00 O ATOM 257 CB PRO A 18 -5.373 -2.799 4.101 1.00 0.00 C ATOM 258 CG PRO A 18 -5.889 -2.587 2.721 1.00 0.00 C ATOM 259 CD PRO A 18 -4.693 -2.689 1.823 1.00 0.00 C ATOM 0 HA PRO A 18 -3.844 -1.293 4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.387 -3.856 4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.986 -2.276 4.835 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.638 -3.336 2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.368 -1.612 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.498 -3.718 1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.821 -2.109 0.909 1.00 0.00 H new ATOM 267 N ASP A 19 -2.597 -4.246 4.088 1.00 0.00 N ATOM 268 CA ASP A 19 -1.688 -5.240 4.602 1.00 0.00 C ATOM 269 C ASP A 19 -0.975 -5.906 3.444 1.00 0.00 C ATOM 270 O ASP A 19 -1.433 -5.821 2.308 1.00 0.00 O ATOM 271 CB ASP A 19 -2.480 -6.270 5.386 1.00 0.00 C ATOM 272 CG ASP A 19 -1.610 -7.292 6.098 1.00 0.00 C ATOM 273 OD1 ASP A 19 -0.494 -6.940 6.534 1.00 0.00 O ATOM 274 OD2 ASP A 19 -2.040 -8.459 6.207 1.00 0.00 O ATOM 0 H ASP A 19 -2.905 -4.422 3.131 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.950 -4.776 5.256 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.100 -5.757 6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.156 -6.790 4.707 1.00 0.00 H new ATOM 279 N LYS A 20 0.118 -6.589 3.725 1.00 0.00 N ATOM 280 CA LYS A 20 0.864 -7.278 2.688 1.00 0.00 C ATOM 281 C LYS A 20 0.180 -8.588 2.290 1.00 0.00 C ATOM 282 O LYS A 20 0.840 -9.561 1.924 1.00 0.00 O ATOM 283 CB LYS A 20 2.299 -7.544 3.145 1.00 0.00 C ATOM 284 CG LYS A 20 2.397 -8.161 4.527 1.00 0.00 C ATOM 285 CD LYS A 20 3.545 -9.149 4.611 1.00 0.00 C ATOM 286 CE LYS A 20 3.046 -10.557 4.882 1.00 0.00 C ATOM 287 NZ LYS A 20 3.101 -10.893 6.328 1.00 0.00 N ATOM 0 H LYS A 20 0.510 -6.682 4.662 1.00 0.00 H new ATOM 0 HA LYS A 20 0.890 -6.631 1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.782 -8.206 2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.853 -6.605 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.536 -7.375 5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.462 -8.666 4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.108 -9.134 3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.231 -8.846 5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.021 -10.654 4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.648 -11.271 4.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.752 -11.862 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.083 -10.825 6.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.506 -10.228 6.862 1.00 0.00 H new ATOM 301 N LYS A 21 -1.148 -8.611 2.371 1.00 0.00 N ATOM 302 CA LYS A 21 -1.915 -9.745 1.886 1.00 0.00 C ATOM 303 C LYS A 21 -2.027 -9.640 0.380 1.00 0.00 C ATOM 304 O LYS A 21 -1.943 -10.638 -0.336 1.00 0.00 O ATOM 305 CB LYS A 21 -3.312 -9.817 2.516 1.00 0.00 C ATOM 306 CG LYS A 21 -3.816 -8.506 3.095 1.00 0.00 C ATOM 307 CD LYS A 21 -5.253 -8.635 3.573 1.00 0.00 C ATOM 308 CE LYS A 21 -5.405 -8.223 5.031 1.00 0.00 C ATOM 309 NZ LYS A 21 -4.638 -9.107 5.953 1.00 0.00 N ATOM 0 H LYS A 21 -1.710 -7.858 2.767 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.395 -10.660 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.019 -10.160 1.761 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.301 -10.567 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.179 -8.203 3.926 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.750 -7.722 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.899 -8.016 2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.585 -9.666 3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.066 -7.194 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.460 -8.245 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.208 -9.302 6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.417 -10.002 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.754 -8.635 6.231 1.00 0.00 H new ATOM 323 N CYS A 22 -2.209 -8.420 -0.101 1.00 0.00 N ATOM 324 CA CYS A 22 -2.123 -8.161 -1.511 1.00 0.00 C ATOM 325 C CYS A 22 -0.752 -7.604 -1.838 1.00 0.00 C ATOM 326 O CYS A 22 0.200 -8.342 -2.100 1.00 0.00 O ATOM 327 CB CYS A 22 -3.182 -7.160 -1.957 1.00 0.00 C ATOM 328 SG CYS A 22 -3.969 -6.142 -0.664 1.00 0.00 S ATOM 0 H CYS A 22 -2.416 -7.602 0.471 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.290 -9.101 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.726 -6.488 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.966 -7.709 -2.478 1.00 0.00 H new ATOM 333 N GLY A 23 -0.677 -6.293 -1.801 1.00 0.00 N ATOM 334 CA GLY A 23 0.580 -5.600 -2.023 1.00 0.00 C ATOM 335 C GLY A 23 0.580 -4.782 -3.299 1.00 0.00 C ATOM 336 O GLY A 23 1.333 -5.071 -4.230 1.00 0.00 O ATOM 0 H GLY A 23 -1.472 -5.680 -1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.783 -4.944 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.390 -6.329 -2.063 1.00 0.00 H new ATOM 340 N ASN A 24 -0.267 -3.769 -3.340 1.00 0.00 N ATOM 341 CA ASN A 24 -0.365 -2.876 -4.487 1.00 0.00 C ATOM 342 C ASN A 24 0.282 -1.533 -4.141 1.00 0.00 C ATOM 343 O ASN A 24 0.921 -1.405 -3.100 1.00 0.00 O ATOM 344 CB ASN A 24 -1.849 -2.712 -4.861 1.00 0.00 C ATOM 345 CG ASN A 24 -2.089 -1.919 -6.131 1.00 0.00 C ATOM 346 OD1 ASN A 24 -1.619 -2.281 -7.208 1.00 0.00 O ATOM 347 ND2 ASN A 24 -2.822 -0.822 -6.010 1.00 0.00 N ATOM 0 H ASN A 24 -0.908 -3.540 -2.580 1.00 0.00 H new ATOM 0 HA ASN A 24 0.164 -3.290 -5.346 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.294 -3.700 -4.974 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.367 -2.221 -4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.014 -0.244 -6.828 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.194 -0.555 -5.099 1.00 0.00 H new ATOM 354 N VAL A 25 0.160 -0.553 -5.025 1.00 0.00 N ATOM 355 CA VAL A 25 0.626 0.798 -4.746 1.00 0.00 C ATOM 356 C VAL A 25 -0.538 1.777 -4.862 1.00 0.00 C ATOM 357 O VAL A 25 -0.824 2.307 -5.942 1.00 0.00 O ATOM 358 CB VAL A 25 1.771 1.226 -5.693 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.118 0.858 -5.087 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.618 0.596 -7.072 1.00 0.00 C ATOM 0 H VAL A 25 -0.260 -0.670 -5.947 1.00 0.00 H new ATOM 0 HA VAL A 25 1.021 0.809 -3.730 1.00 0.00 H new ATOM 0 HB VAL A 25 1.720 2.308 -5.816 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.917 1.164 -5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.237 1.366 -4.130 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.166 -0.220 -4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.439 0.918 -7.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.634 -0.490 -6.980 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.671 0.909 -7.512 1.00 0.00 H new ATOM 370 N ASN A 26 -1.218 1.997 -3.749 1.00 0.00 N ATOM 371 CA ASN A 26 -2.436 2.794 -3.739 1.00 0.00 C ATOM 372 C ASN A 26 -2.151 4.248 -3.369 1.00 0.00 C ATOM 373 O ASN A 26 -1.056 4.589 -2.926 1.00 0.00 O ATOM 374 CB ASN A 26 -3.450 2.190 -2.767 1.00 0.00 C ATOM 375 CG ASN A 26 -4.174 0.988 -3.352 1.00 0.00 C ATOM 376 OD1 ASN A 26 -4.890 1.107 -4.342 1.00 0.00 O ATOM 377 ND2 ASN A 26 -3.966 -0.184 -2.769 1.00 0.00 N ATOM 0 H ASN A 26 -0.946 1.633 -2.836 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.852 2.783 -4.746 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.938 1.892 -1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.180 2.950 -2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.407 -1.025 -3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.365 -0.245 -1.947 1.00 0.00 H new ATOM 384 N PHE A 27 -3.143 5.103 -3.582 1.00 0.00 N ATOM 385 CA PHE A 27 -3.025 6.515 -3.283 1.00 0.00 C ATOM 386 C PHE A 27 -3.745 6.832 -1.980 1.00 0.00 C ATOM 387 O PHE A 27 -4.785 6.258 -1.695 1.00 0.00 O ATOM 388 CB PHE A 27 -3.624 7.336 -4.422 1.00 0.00 C ATOM 389 CG PHE A 27 -2.974 8.671 -4.617 1.00 0.00 C ATOM 390 CD1 PHE A 27 -1.682 8.766 -5.098 1.00 0.00 C ATOM 391 CD2 PHE A 27 -3.663 9.830 -4.326 1.00 0.00 C ATOM 392 CE1 PHE A 27 -1.088 9.999 -5.282 1.00 0.00 C ATOM 393 CE2 PHE A 27 -3.078 11.067 -4.509 1.00 0.00 C ATOM 394 CZ PHE A 27 -1.788 11.153 -4.987 1.00 0.00 C ATOM 0 H PHE A 27 -4.048 4.833 -3.966 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.971 6.770 -3.175 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.545 6.766 -5.348 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.686 7.485 -4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.131 7.867 -5.332 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.674 9.769 -3.950 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.077 10.061 -5.656 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.630 11.966 -4.278 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.326 12.119 -5.130 1.00 0.00 H new ATOM 404 N ALA A 28 -3.190 7.750 -1.214 1.00 0.00 N ATOM 405 CA ALA A 28 -3.742 8.159 0.082 1.00 0.00 C ATOM 406 C ALA A 28 -5.227 8.527 0.016 1.00 0.00 C ATOM 407 O ALA A 28 -5.966 8.286 0.968 1.00 0.00 O ATOM 408 CB ALA A 28 -2.946 9.325 0.650 1.00 0.00 C ATOM 0 H ALA A 28 -2.334 8.244 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.658 7.294 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.366 9.618 1.612 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.907 9.025 0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.994 10.168 -0.039 1.00 0.00 H new ATOM 414 N ARG A 29 -5.669 9.106 -1.098 1.00 0.00 N ATOM 415 CA ARG A 29 -7.062 9.503 -1.236 1.00 0.00 C ATOM 416 C ARG A 29 -7.935 8.304 -1.607 1.00 0.00 C ATOM 417 O ARG A 29 -9.153 8.419 -1.715 1.00 0.00 O ATOM 418 CB ARG A 29 -7.190 10.597 -2.293 1.00 0.00 C ATOM 419 CG ARG A 29 -6.874 10.111 -3.694 1.00 0.00 C ATOM 420 CD ARG A 29 -7.954 10.496 -4.679 1.00 0.00 C ATOM 421 NE ARG A 29 -9.255 9.924 -4.330 1.00 0.00 N ATOM 422 CZ ARG A 29 -10.382 10.630 -4.248 1.00 0.00 C ATOM 423 NH1 ARG A 29 -10.365 11.938 -4.459 1.00 0.00 N ATOM 424 NH2 ARG A 29 -11.524 10.027 -3.946 1.00 0.00 N ATOM 0 H ARG A 29 -5.086 9.308 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.407 9.891 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.204 10.996 -2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.520 11.418 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.921 10.530 -4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.760 9.027 -3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.036 11.582 -4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.669 10.162 -5.676 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.302 8.923 -4.138 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.488 12.407 -4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.229 12.476 -4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.540 9.021 -3.776 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.386 10.569 -3.884 1.00 0.00 H new ATOM 438 N ARG A 30 -7.298 7.161 -1.815 1.00 0.00 N ATOM 439 CA ARG A 30 -8.013 5.934 -2.126 1.00 0.00 C ATOM 440 C ARG A 30 -8.555 5.325 -0.849 1.00 0.00 C ATOM 441 O ARG A 30 -7.827 5.159 0.128 1.00 0.00 O ATOM 442 CB ARG A 30 -7.098 4.930 -2.833 1.00 0.00 C ATOM 443 CG ARG A 30 -6.949 5.177 -4.324 1.00 0.00 C ATOM 444 CD ARG A 30 -6.635 3.892 -5.077 1.00 0.00 C ATOM 445 NE ARG A 30 -5.774 4.134 -6.235 1.00 0.00 N ATOM 446 CZ ARG A 30 -6.224 4.430 -7.453 1.00 0.00 C ATOM 447 NH1 ARG A 30 -7.527 4.423 -7.709 1.00 0.00 N ATOM 448 NH2 ARG A 30 -5.365 4.699 -8.426 1.00 0.00 N ATOM 0 H ARG A 30 -6.284 7.059 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.838 6.175 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.112 4.962 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.490 3.925 -2.679 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.869 5.613 -4.715 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.154 5.903 -4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.148 3.187 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.565 3.428 -5.407 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.765 4.072 -6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.191 4.190 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.864 4.651 -8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.362 4.679 -8.241 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.707 4.926 -9.360 1.00 0.00 H new ATOM 462 N THR A 31 -9.830 5.006 -0.856 1.00 0.00 N ATOM 463 CA THR A 31 -10.466 4.410 0.299 1.00 0.00 C ATOM 464 C THR A 31 -10.356 2.893 0.249 1.00 0.00 C ATOM 465 O THR A 31 -10.613 2.199 1.236 1.00 0.00 O ATOM 466 CB THR A 31 -11.945 4.826 0.366 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.327 5.437 -0.879 1.00 0.00 O ATOM 468 CG2 THR A 31 -12.184 5.803 1.507 1.00 0.00 C ATOM 0 H THR A 31 -10.450 5.150 -1.653 1.00 0.00 H new ATOM 0 HA THR A 31 -9.955 4.767 1.193 1.00 0.00 H new ATOM 0 HB THR A 31 -12.548 3.935 0.544 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.270 5.701 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 31 -13.237 6.082 1.533 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.910 5.333 2.452 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.576 6.695 1.355 1.00 0.00 H new ATOM 476 N SER A 32 -9.964 2.385 -0.907 1.00 0.00 N ATOM 477 CA SER A 32 -9.849 0.957 -1.105 1.00 0.00 C ATOM 478 C SER A 32 -8.698 0.636 -2.049 1.00 0.00 C ATOM 479 O SER A 32 -8.253 1.491 -2.818 1.00 0.00 O ATOM 480 CB SER A 32 -11.161 0.403 -1.670 1.00 0.00 C ATOM 481 OG SER A 32 -12.057 1.451 -2.024 1.00 0.00 O ATOM 0 H SER A 32 -9.720 2.946 -1.723 1.00 0.00 H new ATOM 0 HA SER A 32 -9.646 0.488 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.951 -0.210 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.632 -0.246 -0.932 1.00 0.00 H new ATOM 0 HG SER A 32 -12.884 1.067 -2.383 1.00 0.00 H new ATOM 487 N CYS A 33 -8.215 -0.594 -1.956 1.00 0.00 N ATOM 488 CA CYS A 33 -7.242 -1.131 -2.883 1.00 0.00 C ATOM 489 C CYS A 33 -7.763 -0.999 -4.317 1.00 0.00 C ATOM 490 O CYS A 33 -8.930 -1.289 -4.592 1.00 0.00 O ATOM 491 CB CYS A 33 -7.024 -2.606 -2.571 1.00 0.00 C ATOM 492 SG CYS A 33 -6.071 -2.988 -1.060 1.00 0.00 S ATOM 0 H CYS A 33 -8.493 -1.250 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.306 -0.581 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.000 -3.085 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.515 -3.063 -3.420 1.00 0.00 H new ATOM 497 N ASP A 34 -6.900 -0.573 -5.219 1.00 0.00 N ATOM 498 CA ASP A 34 -7.278 -0.372 -6.615 1.00 0.00 C ATOM 499 C ASP A 34 -7.231 -1.678 -7.407 1.00 0.00 C ATOM 500 O ASP A 34 -8.129 -1.970 -8.201 1.00 0.00 O ATOM 501 CB ASP A 34 -6.358 0.665 -7.264 1.00 0.00 C ATOM 502 CG ASP A 34 -6.559 0.774 -8.764 1.00 0.00 C ATOM 503 OD1 ASP A 34 -7.718 0.947 -9.204 1.00 0.00 O ATOM 504 OD2 ASP A 34 -5.556 0.704 -9.505 1.00 0.00 O ATOM 0 H ASP A 34 -5.925 -0.357 -5.013 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.306 -0.009 -6.631 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.536 1.638 -6.807 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.320 0.402 -7.059 1.00 0.00 H new ATOM 509 N ARG A 35 -6.197 -2.472 -7.169 1.00 0.00 N ATOM 510 CA ARG A 35 -5.966 -3.684 -7.949 1.00 0.00 C ATOM 511 C ARG A 35 -6.556 -4.902 -7.243 1.00 0.00 C ATOM 512 O ARG A 35 -7.184 -5.760 -7.870 1.00 0.00 O ATOM 513 CB ARG A 35 -4.455 -3.863 -8.181 1.00 0.00 C ATOM 514 CG ARG A 35 -3.988 -5.312 -8.265 1.00 0.00 C ATOM 515 CD ARG A 35 -3.402 -5.655 -9.633 1.00 0.00 C ATOM 516 NE ARG A 35 -3.610 -4.595 -10.625 1.00 0.00 N ATOM 517 CZ ARG A 35 -4.589 -4.602 -11.532 1.00 0.00 C ATOM 518 NH1 ARG A 35 -5.451 -5.613 -11.584 1.00 0.00 N ATOM 519 NH2 ARG A 35 -4.707 -3.593 -12.385 1.00 0.00 N ATOM 0 H ARG A 35 -5.503 -2.300 -6.442 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.464 -3.588 -8.914 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.181 -3.354 -9.105 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.916 -3.369 -7.372 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.238 -5.495 -7.495 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.828 -5.975 -8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.333 -5.843 -9.528 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.854 -6.578 -9.995 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.967 -3.803 -10.622 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.366 -6.390 -10.928 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.197 -5.612 -12.280 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.050 -2.814 -12.347 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.455 -3.597 -13.079 1.00 0.00 H new ATOM 533 N CYS A 36 -6.350 -4.959 -5.939 1.00 0.00 N ATOM 534 CA CYS A 36 -6.782 -6.076 -5.123 1.00 0.00 C ATOM 535 C CYS A 36 -8.272 -5.990 -4.782 1.00 0.00 C ATOM 536 O CYS A 36 -9.039 -6.911 -5.076 1.00 0.00 O ATOM 537 CB CYS A 36 -5.928 -6.054 -3.878 1.00 0.00 C ATOM 538 SG CYS A 36 -4.686 -4.714 -3.924 1.00 0.00 S ATOM 0 H CYS A 36 -5.874 -4.225 -5.414 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.660 -7.015 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.566 -5.928 -3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.422 -7.013 -3.768 1.00 0.00 H new ATOM 543 N GLY A 37 -8.673 -4.893 -4.154 1.00 0.00 N ATOM 544 CA GLY A 37 -10.087 -4.664 -3.898 1.00 0.00 C ATOM 545 C GLY A 37 -10.487 -4.737 -2.428 1.00 0.00 C ATOM 546 O GLY A 37 -11.661 -4.938 -2.120 1.00 0.00 O ATOM 0 H GLY A 37 -8.050 -4.159 -3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.359 -3.682 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.667 -5.399 -4.456 1.00 0.00 H new ATOM 550 N ARG A 38 -9.534 -4.590 -1.519 1.00 0.00 N ATOM 551 CA ARG A 38 -9.859 -4.497 -0.096 1.00 0.00 C ATOM 552 C ARG A 38 -10.031 -3.031 0.281 1.00 0.00 C ATOM 553 O ARG A 38 -9.684 -2.156 -0.496 1.00 0.00 O ATOM 554 CB ARG A 38 -8.760 -5.136 0.760 1.00 0.00 C ATOM 555 CG ARG A 38 -9.201 -6.394 1.497 1.00 0.00 C ATOM 556 CD ARG A 38 -10.622 -6.278 2.032 1.00 0.00 C ATOM 557 NE ARG A 38 -11.537 -7.182 1.338 1.00 0.00 N ATOM 558 CZ ARG A 38 -12.796 -6.881 1.023 1.00 0.00 C ATOM 559 NH1 ARG A 38 -13.333 -5.733 1.420 1.00 0.00 N ATOM 560 NH2 ARG A 38 -13.530 -7.748 0.334 1.00 0.00 N ATOM 0 H ARG A 38 -8.539 -4.533 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.787 -5.038 0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.912 -5.381 0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.410 -4.405 1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.137 -7.249 0.824 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.518 -6.587 2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.629 -6.502 3.099 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.970 -5.251 1.920 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.189 -8.105 1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.781 -5.075 1.970 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.298 -5.509 1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.129 -8.641 0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.494 -7.520 0.091 1.00 0.00 H new ATOM 574 N GLU A 39 -10.573 -2.750 1.454 1.00 0.00 N ATOM 575 CA GLU A 39 -10.723 -1.368 1.887 1.00 0.00 C ATOM 576 C GLU A 39 -9.562 -0.958 2.787 1.00 0.00 C ATOM 577 O GLU A 39 -8.965 -1.796 3.469 1.00 0.00 O ATOM 578 CB GLU A 39 -12.058 -1.159 2.607 1.00 0.00 C ATOM 579 CG GLU A 39 -12.112 -1.771 3.996 1.00 0.00 C ATOM 580 CD GLU A 39 -12.822 -3.105 4.013 1.00 0.00 C ATOM 581 OE1 GLU A 39 -12.462 -3.985 3.205 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.745 -3.279 4.835 1.00 0.00 O ATOM 0 H GLU A 39 -10.912 -3.448 2.116 1.00 0.00 H new ATOM 0 HA GLU A 39 -10.714 -0.735 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.254 -0.090 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.857 -1.587 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.097 -1.898 4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.620 -1.084 4.673 1.00 0.00 H new ATOM 589 N LYS A 40 -9.243 0.331 2.784 1.00 0.00 N ATOM 590 CA LYS A 40 -8.182 0.861 3.631 1.00 0.00 C ATOM 591 C LYS A 40 -8.670 0.974 5.073 1.00 0.00 C ATOM 592 O LYS A 40 -8.860 2.074 5.598 1.00 0.00 O ATOM 593 CB LYS A 40 -7.715 2.230 3.121 1.00 0.00 C ATOM 594 CG LYS A 40 -6.438 2.726 3.784 1.00 0.00 C ATOM 595 CD LYS A 40 -6.466 4.233 3.992 1.00 0.00 C ATOM 596 CE LYS A 40 -6.433 4.595 5.468 1.00 0.00 C ATOM 597 NZ LYS A 40 -7.788 4.564 6.079 1.00 0.00 N ATOM 0 H LYS A 40 -9.706 1.030 2.203 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.336 0.175 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.556 2.172 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.507 2.960 3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.308 2.228 4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.580 2.459 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.613 4.687 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.365 4.647 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.781 3.900 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.004 5.590 5.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.702 4.427 7.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.275 5.463 5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.336 3.780 5.670 1.00 0.00 H new ATOM 611 N THR A 41 -8.882 -0.173 5.704 1.00 0.00 N ATOM 612 CA THR A 41 -9.348 -0.219 7.078 1.00 0.00 C ATOM 613 C THR A 41 -8.231 0.186 8.044 1.00 0.00 C ATOM 614 O THR A 41 -8.488 0.776 9.096 1.00 0.00 O ATOM 615 CB THR A 41 -9.886 -1.628 7.432 1.00 0.00 C ATOM 616 OG1 THR A 41 -10.352 -1.661 8.785 1.00 0.00 O ATOM 617 CG2 THR A 41 -8.824 -2.703 7.228 1.00 0.00 C ATOM 0 H THR A 41 -8.736 -1.089 5.280 1.00 0.00 H new ATOM 0 HA THR A 41 -10.166 0.494 7.179 1.00 0.00 H new ATOM 0 HB THR A 41 -10.716 -1.838 6.758 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.690 -2.557 8.993 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.238 -3.677 7.486 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.507 -2.708 6.185 1.00 0.00 H new ATOM 0 HG23 THR A 41 -7.966 -2.493 7.867 1.00 0.00 H new ATOM 625 N THR A 42 -6.990 -0.100 7.664 1.00 0.00 N ATOM 626 CA THR A 42 -5.841 0.227 8.492 1.00 0.00 C ATOM 627 C THR A 42 -5.584 1.733 8.517 1.00 0.00 C ATOM 628 O THR A 42 -5.130 2.319 7.530 1.00 0.00 O ATOM 629 CB THR A 42 -4.581 -0.497 7.991 1.00 0.00 C ATOM 630 OG1 THR A 42 -4.950 -1.449 6.981 1.00 0.00 O ATOM 631 CG2 THR A 42 -3.871 -1.205 9.136 1.00 0.00 C ATOM 0 H THR A 42 -6.757 -0.559 6.784 1.00 0.00 H new ATOM 0 HA THR A 42 -6.068 -0.107 9.505 1.00 0.00 H new ATOM 0 HB THR A 42 -3.897 0.240 7.570 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.563 -2.323 7.198 1.00 0.00 H new ATOM 0 HG21 THR A 42 -2.983 -1.710 8.757 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.579 -0.474 9.890 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.542 -1.938 9.582 1.00 0.00 H new ATOM 639 N GLY A 43 -5.896 2.352 9.642 1.00 0.00 N ATOM 640 CA GLY A 43 -5.647 3.767 9.811 1.00 0.00 C ATOM 641 C GLY A 43 -5.075 4.057 11.181 1.00 0.00 C ATOM 642 O GLY A 43 -4.675 3.127 11.883 1.00 0.00 O ATOM 0 H GLY A 43 -6.321 1.895 10.449 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.954 4.112 9.043 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.575 4.322 9.676 1.00 0.00 H new ATOM 646 N PRO A 44 -5.019 5.329 11.591 1.00 0.00 N ATOM 647 CA PRO A 44 -4.518 5.725 12.912 1.00 0.00 C ATOM 648 C PRO A 44 -5.529 5.436 14.023 1.00 0.00 C ATOM 649 O PRO A 44 -5.986 6.342 14.724 1.00 0.00 O ATOM 650 CB PRO A 44 -4.283 7.240 12.777 1.00 0.00 C ATOM 651 CG PRO A 44 -4.500 7.559 11.332 1.00 0.00 C ATOM 652 CD PRO A 44 -5.417 6.495 10.804 1.00 0.00 C ATOM 0 HA PRO A 44 -3.621 5.170 13.188 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.972 7.800 13.409 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.274 7.509 13.089 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -4.942 8.548 11.213 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.555 7.565 10.788 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.466 6.750 10.955 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -5.279 6.332 9.735 1.00 0.00 H new ATOM 660 N ILE A 45 -5.879 4.167 14.173 1.00 0.00 N ATOM 661 CA ILE A 45 -6.817 3.743 15.197 1.00 0.00 C ATOM 662 C ILE A 45 -6.084 2.930 16.252 1.00 0.00 C ATOM 663 O ILE A 45 -6.217 3.245 17.451 1.00 0.00 O ATOM 664 CB ILE A 45 -7.968 2.896 14.604 1.00 0.00 C ATOM 665 CG1 ILE A 45 -8.472 3.513 13.294 1.00 0.00 C ATOM 666 CG2 ILE A 45 -9.108 2.768 15.604 1.00 0.00 C ATOM 667 CD1 ILE A 45 -8.797 2.487 12.232 1.00 0.00 C ATOM 668 OXT ILE A 45 -5.351 1.992 15.870 1.00 0.00 O ATOM 0 H ILE A 45 -5.523 3.408 13.592 1.00 0.00 H new ATOM 0 HA ILE A 45 -7.252 4.637 15.644 1.00 0.00 H new ATOM 0 HB ILE A 45 -7.583 1.899 14.390 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -9.363 4.106 13.500 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -7.716 4.197 12.909 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -9.908 2.169 15.169 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -8.744 2.284 16.510 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -9.489 3.759 15.850 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -9.148 2.993 11.332 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.903 1.909 11.998 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -9.575 1.818 12.599 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.286 -4.177 -1.782 1.00 0.00 ZN