USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 9:sc= 0.768 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0528 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 40:sc= 0.814 USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.108 (180deg=-0.529) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0483 K(o=-0.048,f=-0.84) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -1.29 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.941 0.767 -3.267 1.00 62.10 N ATOM 9 CA ASP A 2 0.066 0.261 -4.318 1.00 71.35 C ATOM 10 C ASP A 2 0.865 -0.087 -5.570 1.00 35.32 C ATOM 11 O ASP A 2 1.850 0.578 -5.894 1.00 65.54 O ATOM 12 CB ASP A 2 -1.011 1.293 -4.656 1.00 63.04 C ATOM 13 CG ASP A 2 -2.082 1.382 -3.588 1.00 61.13 C ATOM 14 OD1 ASP A 2 -2.945 2.280 -3.687 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.058 0.556 -2.651 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.414 -0.646 -3.951 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.546 2.271 -4.783 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.473 1.034 -5.609 1.00 63.04 H new ATOM 20 N ILE A 3 0.436 -1.133 -6.268 1.00 65.02 N ATOM 21 CA ILE A 3 1.112 -1.568 -7.484 1.00 62.21 C ATOM 22 C ILE A 3 0.670 -0.739 -8.686 1.00 1.00 C ATOM 23 O ILE A 3 -0.519 -0.657 -8.994 1.00 25.10 O ATOM 24 CB ILE A 3 0.843 -3.056 -7.775 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.278 -3.917 -6.587 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.566 -3.487 -9.042 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.201 -4.089 -5.539 1.00 33.10 C ATOM 0 H ILE A 3 -0.376 -1.695 -6.013 1.00 65.02 H new ATOM 0 HA ILE A 3 2.180 -1.425 -7.320 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.228 -3.194 -7.927 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.579 -4.899 -6.951 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.156 -3.466 -6.124 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.366 -4.541 -9.234 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.212 -2.891 -9.883 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.639 -3.338 -8.917 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.579 -4.710 -4.727 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.084 -3.113 -5.147 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.669 -4.568 -5.987 1.00 33.10 H new ATOM 39 N LYS A 4 1.636 -0.127 -9.363 1.00 42.23 N ATOM 40 CA LYS A 4 1.349 0.693 -10.533 1.00 60.33 C ATOM 41 C LYS A 4 0.912 -0.172 -11.710 1.00 34.13 C ATOM 42 O LYS A 4 1.502 -1.219 -11.978 1.00 0.02 O ATOM 43 CB LYS A 4 2.582 1.513 -10.921 1.00 0.52 C ATOM 44 CG LYS A 4 2.413 2.292 -12.213 1.00 53.23 C ATOM 45 CD LYS A 4 3.686 3.030 -12.591 1.00 21.10 C ATOM 46 CE LYS A 4 3.632 3.537 -14.024 1.00 14.23 C ATOM 47 NZ LYS A 4 4.701 4.538 -14.299 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.625 -0.184 -9.121 1.00 42.23 H new ATOM 0 HA LYS A 4 0.533 1.370 -10.279 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.813 2.209 -10.115 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.437 0.844 -11.019 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.135 1.610 -13.016 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.596 3.006 -12.104 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.836 3.870 -11.912 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.542 2.366 -12.471 1.00 21.10 H new ATOM 0 HE2 LYS A 4 3.736 2.697 -14.711 1.00 14.23 H new ATOM 0 HE3 LYS A 4 2.657 3.985 -14.214 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 4.630 4.859 -15.286 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 4.587 5.352 -13.661 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 5.633 4.103 -14.142 1.00 54.30 H new ATOM 61 N CYS A 5 -0.127 0.271 -12.411 1.00 10.41 N ATOM 62 CA CYS A 5 -0.644 -0.462 -13.560 1.00 21.11 C ATOM 63 C CYS A 5 -1.571 0.418 -14.394 1.00 1.33 C ATOM 64 O CYS A 5 -1.759 1.598 -14.096 1.00 73.11 O ATOM 65 CB CYS A 5 -1.390 -1.715 -13.099 1.00 60.55 C ATOM 66 SG CYS A 5 -2.720 -1.388 -11.897 1.00 4.21 S ATOM 0 H CYS A 5 -0.628 1.135 -12.203 1.00 10.41 H new ATOM 0 HA CYS A 5 0.202 -0.759 -14.180 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.816 -2.212 -13.970 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.675 -2.408 -12.655 1.00 60.55 H new ATOM 71 N SER A 6 -2.149 -0.165 -15.440 1.00 42.24 N ATOM 72 CA SER A 6 -3.054 0.566 -16.318 1.00 61.44 C ATOM 73 C SER A 6 -4.400 -0.144 -16.424 1.00 32.03 C ATOM 74 O SER A 6 -5.452 0.459 -16.215 1.00 63.32 O ATOM 75 CB SER A 6 -2.435 0.719 -17.709 1.00 50.22 C ATOM 76 OG SER A 6 -3.062 1.764 -18.433 1.00 20.54 O ATOM 0 H SER A 6 -2.006 -1.141 -15.699 1.00 42.24 H new ATOM 0 HA SER A 6 -3.217 1.555 -15.889 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.369 0.926 -17.616 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.531 -0.217 -18.259 1.00 50.22 H new ATOM 0 HG SER A 6 -2.648 1.843 -19.318 1.00 20.54 H new ATOM 82 N GLY A 7 -4.359 -1.433 -16.751 1.00 64.14 N ATOM 83 CA GLY A 7 -5.580 -2.206 -16.879 1.00 33.31 C ATOM 84 C GLY A 7 -5.936 -2.944 -15.603 1.00 44.41 C ATOM 85 O GLY A 7 -5.274 -2.783 -14.577 1.00 64.33 O ATOM 0 H GLY A 7 -3.501 -1.955 -16.929 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.400 -1.542 -17.152 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.468 -2.924 -17.691 1.00 33.31 H new ATOM 89 N THR A 8 -6.987 -3.755 -15.665 1.00 13.31 N ATOM 90 CA THR A 8 -7.432 -4.519 -14.506 1.00 70.34 C ATOM 91 C THR A 8 -6.570 -5.759 -14.300 1.00 24.33 C ATOM 92 O THR A 8 -6.018 -5.971 -13.219 1.00 53.31 O ATOM 93 CB THR A 8 -8.904 -4.950 -14.649 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.631 -3.970 -15.398 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.549 -5.131 -13.283 1.00 22.01 C ATOM 0 H THR A 8 -7.546 -3.900 -16.506 1.00 13.31 H new ATOM 0 HA THR A 8 -7.335 -3.864 -13.640 1.00 70.34 H new ATOM 0 HB THR A 8 -8.931 -5.904 -15.176 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.565 -4.252 -15.486 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.588 -5.435 -13.409 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.011 -5.898 -12.725 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.510 -4.190 -12.735 1.00 22.01 H new ATOM 103 N ARG A 9 -6.456 -6.575 -15.343 1.00 63.03 N ATOM 104 CA ARG A 9 -5.660 -7.795 -15.274 1.00 35.22 C ATOM 105 C ARG A 9 -4.255 -7.499 -14.760 1.00 62.21 C ATOM 106 O ARG A 9 -3.720 -8.234 -13.931 1.00 12.24 O ATOM 107 CB ARG A 9 -5.582 -8.455 -16.653 1.00 50.11 C ATOM 108 CG ARG A 9 -5.103 -7.520 -17.750 1.00 54.31 C ATOM 109 CD ARG A 9 -5.203 -8.171 -19.121 1.00 31.23 C ATOM 110 NE ARG A 9 -6.508 -7.949 -19.739 1.00 53.25 N ATOM 111 CZ ARG A 9 -6.861 -6.807 -20.319 1.00 74.41 C ATOM 112 NH1 ARG A 9 -6.010 -5.790 -20.360 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -8.065 -6.681 -20.861 1.00 42.11 N ATOM 0 H ARG A 9 -6.904 -6.414 -16.245 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.146 -8.478 -14.578 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.910 -9.312 -16.599 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.567 -8.839 -16.919 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.697 -6.606 -17.736 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -4.070 -7.231 -17.558 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.423 -7.773 -19.769 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.024 -9.242 -19.028 1.00 31.23 H new ATOM 0 HE ARG A 9 -7.185 -8.712 -19.724 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -5.083 -5.884 -19.946 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -6.283 -4.914 -20.806 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -8.721 -7.461 -20.833 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -8.335 -5.804 -21.306 1.00 42.11 H new ATOM 127 N GLN A 10 -3.662 -6.418 -15.259 1.00 2.21 N ATOM 128 CA GLN A 10 -2.319 -6.027 -14.851 1.00 65.23 C ATOM 129 C GLN A 10 -2.207 -5.967 -13.331 1.00 0.55 C ATOM 130 O GLN A 10 -1.141 -6.210 -12.766 1.00 51.15 O ATOM 131 CB GLN A 10 -1.954 -4.670 -15.455 1.00 4.11 C ATOM 132 CG GLN A 10 -1.571 -4.741 -16.924 1.00 74.01 C ATOM 133 CD GLN A 10 -0.581 -3.663 -17.322 1.00 42.22 C ATOM 134 OE1 GLN A 10 -0.952 -2.505 -17.516 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.687 -4.039 -17.445 1.00 2.11 N ATOM 0 H GLN A 10 -4.091 -5.798 -15.946 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.622 -6.780 -15.219 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.800 -3.992 -15.341 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.124 -4.242 -14.892 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.141 -5.720 -17.137 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -2.469 -4.648 -17.535 1.00 74.01 H new ATOM 0 HE21 GLN A 10 0.950 -5.010 -17.275 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.398 -3.357 -17.710 1.00 2.11 H new ATOM 144 N CYS A 11 -3.316 -5.642 -12.674 1.00 12.13 N ATOM 145 CA CYS A 11 -3.344 -5.549 -11.220 1.00 65.14 C ATOM 146 C CYS A 11 -3.544 -6.925 -10.590 1.00 41.34 C ATOM 147 O CYS A 11 -2.948 -7.240 -9.561 1.00 2.11 O ATOM 148 CB CYS A 11 -4.459 -4.603 -10.769 1.00 10.03 C ATOM 149 SG CYS A 11 -4.664 -4.502 -8.962 1.00 1.12 S ATOM 0 H CYS A 11 -4.207 -5.439 -13.127 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.384 -5.153 -10.888 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.253 -3.605 -11.157 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.399 -4.930 -11.213 1.00 10.03 H new ATOM 154 N TRP A 12 -4.386 -7.738 -11.216 1.00 72.32 N ATOM 155 CA TRP A 12 -4.666 -9.080 -10.718 1.00 3.31 C ATOM 156 C TRP A 12 -3.376 -9.871 -10.532 1.00 33.15 C ATOM 157 O TRP A 12 -3.224 -10.611 -9.561 1.00 61.15 O ATOM 158 CB TRP A 12 -5.598 -9.820 -11.679 1.00 71.44 C ATOM 159 CG TRP A 12 -6.935 -9.161 -11.834 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.393 -8.066 -11.158 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.988 -9.558 -12.718 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.667 -7.758 -11.570 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.054 -8.658 -12.527 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.134 -10.585 -13.656 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.248 -8.756 -13.237 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.320 -10.681 -14.360 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.363 -9.770 -14.148 1.00 44.03 C ATOM 0 H TRP A 12 -4.887 -7.492 -12.070 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.156 -8.986 -9.749 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.120 -9.890 -12.656 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.743 -10.839 -11.321 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.836 -7.522 -10.410 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.233 -6.985 -11.220 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.334 -11.291 -13.827 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.054 -8.056 -13.074 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.444 -11.471 -15.085 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.276 -9.870 -14.715 1.00 44.03 H new ATOM 178 N GLY A 13 -2.447 -9.710 -11.471 1.00 71.22 N ATOM 179 CA GLY A 13 -1.181 -10.416 -11.391 1.00 42.02 C ATOM 180 C GLY A 13 -0.514 -10.259 -10.039 1.00 40.21 C ATOM 181 O GLY A 13 -0.386 -11.213 -9.271 1.00 54.21 O ATOM 0 H GLY A 13 -2.549 -9.104 -12.285 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.346 -11.475 -11.591 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.512 -10.045 -12.168 1.00 42.02 H new ATOM 185 N PRO A 14 -0.074 -9.030 -9.731 1.00 4.43 N ATOM 186 CA PRO A 14 0.593 -8.722 -8.463 1.00 22.31 C ATOM 187 C PRO A 14 -0.363 -8.783 -7.276 1.00 31.34 C ATOM 188 O PRO A 14 0.051 -9.039 -6.145 1.00 32.04 O ATOM 189 CB PRO A 14 1.103 -7.294 -8.667 1.00 13.02 C ATOM 190 CG PRO A 14 0.193 -6.710 -9.692 1.00 33.44 C ATOM 191 CD PRO A 14 -0.192 -7.845 -10.599 1.00 22.03 C ATOM 0 HA PRO A 14 1.380 -9.440 -8.231 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.070 -6.725 -7.738 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.138 -7.288 -9.007 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.687 -6.267 -9.226 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.691 -5.917 -10.249 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.205 -7.727 -10.983 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.470 -7.912 -11.463 1.00 22.03 H new ATOM 199 N CYS A 15 -1.643 -8.545 -7.541 1.00 62.23 N ATOM 200 CA CYS A 15 -2.659 -8.573 -6.496 1.00 3.44 C ATOM 201 C CYS A 15 -2.808 -9.978 -5.920 1.00 30.12 C ATOM 202 O CYS A 15 -3.058 -10.148 -4.726 1.00 73.25 O ATOM 203 CB CYS A 15 -4.001 -8.091 -7.047 1.00 74.34 C ATOM 204 SG CYS A 15 -5.327 -7.998 -5.801 1.00 62.22 S ATOM 0 H CYS A 15 -2.001 -8.330 -8.472 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.341 -7.903 -5.697 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.866 -7.105 -7.492 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.315 -8.762 -7.847 1.00 74.34 H new ATOM 209 N LYS A 16 -2.654 -10.982 -6.775 1.00 64.42 N ATOM 210 CA LYS A 16 -2.770 -12.373 -6.354 1.00 3.12 C ATOM 211 C LYS A 16 -1.658 -12.739 -5.375 1.00 25.42 C ATOM 212 O LYS A 16 -1.892 -13.429 -4.383 1.00 50.24 O ATOM 213 CB LYS A 16 -2.722 -13.302 -7.569 1.00 71.40 C ATOM 214 CG LYS A 16 -3.667 -14.487 -7.467 1.00 31.03 C ATOM 215 CD LYS A 16 -3.126 -15.552 -6.529 1.00 10.24 C ATOM 216 CE LYS A 16 -1.864 -16.195 -7.084 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.654 -17.565 -6.538 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.448 -10.858 -7.766 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.729 -12.495 -5.850 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.966 -12.729 -8.464 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.704 -13.670 -7.694 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.640 -14.148 -7.112 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.821 -14.917 -8.457 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.912 -15.107 -5.557 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.885 -16.317 -6.369 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.929 -16.243 -8.171 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.003 -15.572 -6.843 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.784 -17.969 -6.940 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.567 -17.517 -5.503 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.464 -18.167 -6.789 1.00 44.01 H new ATOM 231 N LYS A 17 -0.448 -12.271 -5.661 1.00 20.43 N ATOM 232 CA LYS A 17 0.701 -12.547 -4.805 1.00 52.42 C ATOM 233 C LYS A 17 0.431 -12.100 -3.372 1.00 3.52 C ATOM 234 O LYS A 17 0.601 -12.874 -2.430 1.00 41.22 O ATOM 235 CB LYS A 17 1.946 -11.839 -5.345 1.00 61.20 C ATOM 236 CG LYS A 17 3.249 -12.481 -4.902 1.00 31.15 C ATOM 237 CD LYS A 17 3.661 -13.608 -5.834 1.00 5.45 C ATOM 238 CE LYS A 17 5.099 -14.037 -5.587 1.00 32.53 C ATOM 239 NZ LYS A 17 5.623 -14.884 -6.696 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.237 -11.699 -6.479 1.00 20.43 H new ATOM 0 HA LYS A 17 0.873 -13.623 -4.805 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.906 -11.831 -6.434 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.933 -10.799 -5.018 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.035 -11.727 -4.872 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.139 -12.867 -3.889 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.996 -14.460 -5.692 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.549 -13.285 -6.869 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.728 -13.154 -5.476 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.157 -14.589 -4.649 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.606 -15.156 -6.491 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 5.038 -15.739 -6.785 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 5.591 -14.348 -7.587 1.00 63.43 H new ATOM 253 N GLN A 18 0.008 -10.850 -3.216 1.00 3.42 N ATOM 254 CA GLN A 18 -0.287 -10.303 -1.897 1.00 74.11 C ATOM 255 C GLN A 18 -1.580 -10.889 -1.340 1.00 31.40 C ATOM 256 O GLN A 18 -1.645 -11.284 -0.176 1.00 41.21 O ATOM 257 CB GLN A 18 -0.391 -8.778 -1.966 1.00 50.14 C ATOM 258 CG GLN A 18 0.950 -8.070 -1.859 1.00 1.24 C ATOM 259 CD GLN A 18 1.402 -7.892 -0.424 1.00 33.51 C ATOM 260 OE1 GLN A 18 2.259 -8.630 0.066 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.829 -6.909 0.260 1.00 65.50 N ATOM 0 H GLN A 18 -0.138 -10.197 -3.986 1.00 3.42 H new ATOM 0 HA GLN A 18 0.530 -10.575 -1.228 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.867 -8.497 -2.906 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -1.041 -8.430 -1.163 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.702 -8.640 -2.405 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.880 -7.093 -2.338 1.00 1.24 H new ATOM 0 HE21 GLN A 18 0.124 -6.322 -0.185 1.00 65.50 H new ATOM 0 HE22 GLN A 18 1.094 -6.741 1.231 1.00 65.50 H new ATOM 270 N THR A 19 -2.610 -10.942 -2.180 1.00 31.11 N ATOM 271 CA THR A 19 -3.902 -11.478 -1.771 1.00 55.23 C ATOM 272 C THR A 19 -4.494 -12.368 -2.857 1.00 11.43 C ATOM 273 O THR A 19 -4.740 -11.921 -3.977 1.00 51.24 O ATOM 274 CB THR A 19 -4.900 -10.351 -1.446 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.310 -9.696 -2.652 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.279 -9.336 -0.498 1.00 74.11 C ATOM 0 H THR A 19 -2.574 -10.620 -3.147 1.00 31.11 H new ATOM 0 HA THR A 19 -3.730 -12.070 -0.872 1.00 55.23 H new ATOM 0 HB THR A 19 -5.769 -10.794 -0.961 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.980 -10.199 -3.426 1.00 72.12 H new ATOM 0 HG21 THR A 19 -5.002 -8.549 -0.283 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.995 -9.832 0.430 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.395 -8.899 -0.962 1.00 74.11 H new ATOM 284 N THR A 20 -4.724 -13.634 -2.517 1.00 61.13 N ATOM 285 CA THR A 20 -5.288 -14.588 -3.464 1.00 1.13 C ATOM 286 C THR A 20 -6.448 -13.974 -4.238 1.00 5.33 C ATOM 287 O THR A 20 -6.645 -14.268 -5.418 1.00 5.34 O ATOM 288 CB THR A 20 -5.779 -15.863 -2.750 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.623 -15.512 -1.648 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.604 -16.691 -2.253 1.00 3.31 C ATOM 0 H THR A 20 -4.528 -14.021 -1.594 1.00 61.13 H new ATOM 0 HA THR A 20 -4.491 -14.853 -4.159 1.00 1.13 H new ATOM 0 HB THR A 20 -6.346 -16.459 -3.465 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.932 -16.327 -1.200 1.00 10.11 H new ATOM 0 HG21 THR A 20 -4.975 -17.585 -1.753 1.00 3.31 H new ATOM 0 HG22 THR A 20 -3.980 -16.981 -3.098 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.014 -16.101 -1.551 1.00 3.31 H new ATOM 298 N CYS A 21 -7.214 -13.119 -3.569 1.00 64.14 N ATOM 299 CA CYS A 21 -8.356 -12.462 -4.195 1.00 5.11 C ATOM 300 C CYS A 21 -7.894 -11.432 -5.221 1.00 40.40 C ATOM 301 O CYS A 21 -7.551 -10.302 -4.873 1.00 21.12 O ATOM 302 CB CYS A 21 -9.226 -11.787 -3.133 1.00 1.52 C ATOM 303 SG CYS A 21 -10.333 -12.929 -2.242 1.00 50.33 S ATOM 0 H CYS A 21 -7.065 -12.864 -2.593 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.945 -13.221 -4.709 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.579 -11.289 -2.411 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.827 -11.013 -3.610 1.00 1.52 H new ATOM 308 N THR A 22 -7.890 -11.829 -6.490 1.00 14.00 N ATOM 309 CA THR A 22 -7.472 -10.943 -7.567 1.00 51.41 C ATOM 310 C THR A 22 -8.447 -9.783 -7.735 1.00 53.53 C ATOM 311 O THR A 22 -8.086 -8.725 -8.250 1.00 3.31 O ATOM 312 CB THR A 22 -7.357 -11.698 -8.905 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.326 -12.751 -8.957 1.00 3.21 O ATOM 314 CG2 THR A 22 -5.961 -12.277 -9.080 1.00 14.31 C ATOM 0 H THR A 22 -8.172 -12.760 -6.796 1.00 14.00 H new ATOM 0 HA THR A 22 -6.492 -10.554 -7.292 1.00 51.41 H new ATOM 0 HB THR A 22 -7.545 -10.992 -9.714 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.248 -13.225 -9.811 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.903 -12.806 -10.031 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.228 -11.470 -9.068 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.750 -12.971 -8.266 1.00 14.31 H new ATOM 322 N ASN A 23 -9.684 -9.987 -7.296 1.00 53.41 N ATOM 323 CA ASN A 23 -10.712 -8.958 -7.398 1.00 34.21 C ATOM 324 C ASN A 23 -10.189 -7.616 -6.893 1.00 20.55 C ATOM 325 O ASN A 23 -10.052 -7.405 -5.688 1.00 5.23 O ATOM 326 CB ASN A 23 -11.953 -9.366 -6.601 1.00 61.22 C ATOM 327 CG ASN A 23 -13.223 -8.746 -7.151 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.740 -9.174 -8.182 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.731 -7.729 -6.463 1.00 73.14 N ATOM 0 H ASN A 23 -9.999 -10.856 -6.866 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.982 -8.852 -8.449 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.048 -10.452 -6.612 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.827 -9.068 -5.560 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.583 -7.270 -6.785 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.269 -7.407 -5.613 1.00 73.14 H new ATOM 336 N SER A 24 -9.899 -6.712 -7.824 1.00 54.05 N ATOM 337 CA SER A 24 -9.389 -5.392 -7.475 1.00 34.31 C ATOM 338 C SER A 24 -9.785 -4.361 -8.526 1.00 44.51 C ATOM 339 O SER A 24 -10.378 -4.697 -9.552 1.00 53.52 O ATOM 340 CB SER A 24 -7.866 -5.432 -7.332 1.00 75.00 C ATOM 341 OG SER A 24 -7.365 -4.193 -6.862 1.00 22.34 O ATOM 0 H SER A 24 -10.009 -6.870 -8.826 1.00 54.05 H new ATOM 0 HA SER A 24 -9.829 -5.100 -6.521 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.583 -6.227 -6.642 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.413 -5.669 -8.295 1.00 75.00 H new ATOM 0 HG SER A 24 -7.962 -3.840 -6.170 1.00 22.34 H new ATOM 347 N LYS A 25 -9.454 -3.100 -8.265 1.00 3.11 N ATOM 348 CA LYS A 25 -9.774 -2.017 -9.188 1.00 42.00 C ATOM 349 C LYS A 25 -8.577 -1.090 -9.372 1.00 25.42 C ATOM 350 O LYS A 25 -8.114 -0.461 -8.420 1.00 61.41 O ATOM 351 CB LYS A 25 -10.975 -1.221 -8.675 1.00 42.44 C ATOM 352 CG LYS A 25 -12.313 -1.771 -9.140 1.00 20.30 C ATOM 353 CD LYS A 25 -12.793 -1.075 -10.403 1.00 61.22 C ATOM 354 CE LYS A 25 -12.341 -1.814 -11.654 1.00 34.25 C ATOM 355 NZ LYS A 25 -12.977 -3.157 -11.764 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.964 -2.803 -7.421 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.024 -2.456 -10.154 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.955 -1.211 -7.585 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.882 -0.186 -9.005 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.223 -2.841 -9.325 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.054 -1.645 -8.350 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -13.881 -1.008 -10.392 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -12.411 -0.054 -10.424 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -12.588 -1.222 -12.535 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -11.257 -1.925 -11.638 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -13.019 -3.440 -12.764 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -12.416 -3.852 -11.231 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -13.940 -3.118 -11.374 1.00 70.51 H new ATOM 369 N CYS A 26 -8.082 -1.007 -10.602 1.00 32.25 N ATOM 370 CA CYS A 26 -6.940 -0.156 -10.913 1.00 41.13 C ATOM 371 C CYS A 26 -7.394 1.265 -11.236 1.00 2.13 C ATOM 372 O CYS A 26 -7.860 1.542 -12.341 1.00 2.40 O ATOM 373 CB CYS A 26 -6.152 -0.733 -12.091 1.00 14.14 C ATOM 374 SG CYS A 26 -4.393 -0.257 -12.112 1.00 22.13 S ATOM 0 H CYS A 26 -8.455 -1.520 -11.401 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.294 -0.122 -10.036 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.223 -1.820 -12.064 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.617 -0.406 -13.021 1.00 14.14 H new ATOM 379 N MET A 27 -7.252 2.161 -10.265 1.00 14.44 N ATOM 380 CA MET A 27 -7.645 3.554 -10.447 1.00 2.23 C ATOM 381 C MET A 27 -6.481 4.492 -10.142 1.00 31.21 C ATOM 382 O MET A 27 -5.727 4.272 -9.197 1.00 4.41 O ATOM 383 CB MET A 27 -8.837 3.891 -9.549 1.00 42.02 C ATOM 384 CG MET A 27 -8.550 3.711 -8.066 1.00 64.14 C ATOM 385 SD MET A 27 -10.050 3.684 -7.068 1.00 13.43 S ATOM 386 CE MET A 27 -9.367 3.899 -5.426 1.00 12.31 C ATOM 0 H MET A 27 -6.868 1.948 -9.344 1.00 14.44 H new ATOM 0 HA MET A 27 -7.934 3.691 -11.489 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.138 4.923 -9.730 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.681 3.260 -9.827 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.002 2.781 -7.916 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.905 4.520 -7.724 1.00 64.14 H new ATOM 0 HE1 MET A 27 -10.174 3.903 -4.694 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.682 3.080 -5.207 1.00 12.31 H new ATOM 0 HE3 MET A 27 -8.828 4.845 -5.377 1.00 12.31 H new ATOM 396 N ASN A 28 -6.344 5.538 -10.951 1.00 52.54 N ATOM 397 CA ASN A 28 -5.270 6.508 -10.768 1.00 2.02 C ATOM 398 C ASN A 28 -3.905 5.836 -10.871 1.00 30.13 C ATOM 399 O ASN A 28 -2.964 6.206 -10.169 1.00 54.41 O ATOM 400 CB ASN A 28 -5.409 7.203 -9.412 1.00 14.20 C ATOM 401 CG ASN A 28 -6.787 7.803 -9.207 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.532 8.013 -10.165 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.130 8.084 -7.955 1.00 74.35 N ATOM 0 H ASN A 28 -6.962 5.735 -11.738 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.348 7.253 -11.560 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.206 6.486 -8.617 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.658 7.989 -9.331 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.044 8.491 -7.756 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.480 7.893 -7.193 1.00 74.35 H new ATOM 410 N GLY A 29 -3.804 4.846 -11.752 1.00 74.33 N ATOM 411 CA GLY A 29 -2.549 4.137 -11.931 1.00 71.42 C ATOM 412 C GLY A 29 -2.091 3.441 -10.665 1.00 42.04 C ATOM 413 O GLY A 29 -0.897 3.216 -10.469 1.00 24.02 O ATOM 0 H GLY A 29 -4.568 4.522 -12.345 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.662 3.400 -12.727 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.781 4.840 -12.254 1.00 71.42 H new ATOM 417 N LYS A 30 -3.042 3.100 -9.801 1.00 63.53 N ATOM 418 CA LYS A 30 -2.730 2.426 -8.547 1.00 43.44 C ATOM 419 C LYS A 30 -3.574 1.166 -8.383 1.00 71.13 C ATOM 420 O LYS A 30 -4.720 1.110 -8.830 1.00 11.40 O ATOM 421 CB LYS A 30 -2.967 3.368 -7.365 1.00 33.24 C ATOM 422 CG LYS A 30 -2.383 4.755 -7.567 1.00 74.01 C ATOM 423 CD LYS A 30 -1.954 5.377 -6.248 1.00 25.24 C ATOM 424 CE LYS A 30 -1.755 6.880 -6.380 1.00 11.40 C ATOM 425 NZ LYS A 30 -1.891 7.573 -5.069 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.035 3.280 -9.947 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.679 2.139 -8.569 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.039 3.456 -7.191 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.533 2.927 -6.467 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.526 4.696 -8.238 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.122 5.395 -8.049 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.707 5.174 -5.487 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.027 4.914 -5.911 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -0.768 7.081 -6.797 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -2.485 7.283 -7.082 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -1.749 8.595 -5.200 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -2.842 7.402 -4.683 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -1.178 7.206 -4.407 1.00 10.43 H new ATOM 439 N CYS A 31 -3.000 0.155 -7.738 1.00 43.43 N ATOM 440 CA CYS A 31 -3.699 -1.105 -7.514 1.00 4.11 C ATOM 441 C CYS A 31 -4.139 -1.231 -6.058 1.00 40.43 C ATOM 442 O CYS A 31 -3.309 -1.287 -5.150 1.00 21.25 O ATOM 443 CB CYS A 31 -2.801 -2.285 -7.891 1.00 55.25 C ATOM 444 SG CYS A 31 -3.500 -3.914 -7.474 1.00 65.24 S ATOM 0 H CYS A 31 -2.053 0.184 -7.361 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.587 -1.117 -8.146 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.604 -2.250 -8.962 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.841 -2.173 -7.386 1.00 55.25 H new ATOM 449 N LYS A 32 -5.449 -1.276 -5.843 1.00 74.21 N ATOM 450 CA LYS A 32 -6.001 -1.397 -4.499 1.00 53.14 C ATOM 451 C LYS A 32 -6.740 -2.721 -4.331 1.00 52.43 C ATOM 452 O LYS A 32 -7.904 -2.847 -4.714 1.00 3.45 O ATOM 453 CB LYS A 32 -6.948 -0.231 -4.207 1.00 62.41 C ATOM 454 CG LYS A 32 -7.489 -0.226 -2.788 1.00 24.11 C ATOM 455 CD LYS A 32 -8.806 -0.977 -2.690 1.00 63.34 C ATOM 456 CE LYS A 32 -9.643 -0.482 -1.520 1.00 71.20 C ATOM 457 NZ LYS A 32 -9.170 -1.041 -0.224 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.149 -1.230 -6.583 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.174 -1.371 -3.790 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.423 0.707 -4.390 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.784 -0.270 -4.905 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -6.759 -0.681 -2.118 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -7.630 0.802 -2.455 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -9.366 -0.855 -3.617 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -8.611 -2.043 -2.574 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -9.605 0.607 -1.481 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -10.685 -0.759 -1.676 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -9.766 -0.680 0.548 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.230 -2.079 -0.251 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -8.183 -0.755 -0.062 1.00 24.04 H new ATOM 471 N CYS A 33 -6.057 -3.705 -3.758 1.00 32.12 N ATOM 472 CA CYS A 33 -6.648 -5.020 -3.538 1.00 63.03 C ATOM 473 C CYS A 33 -7.851 -4.927 -2.603 1.00 61.42 C ATOM 474 O CYS A 33 -7.798 -4.253 -1.573 1.00 15.41 O ATOM 475 CB CYS A 33 -5.608 -5.979 -2.956 1.00 75.43 C ATOM 476 SG CYS A 33 -4.614 -6.849 -4.211 1.00 63.24 S ATOM 0 H CYS A 33 -5.093 -3.617 -3.437 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.987 -5.404 -4.500 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.939 -5.419 -2.302 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.117 -6.717 -2.335 1.00 75.43 H new ATOM 481 N TYR A 34 -8.931 -5.607 -2.969 1.00 11.34 N ATOM 482 CA TYR A 34 -10.147 -5.599 -2.164 1.00 13.21 C ATOM 483 C TYR A 34 -10.099 -6.685 -1.094 1.00 65.13 C ATOM 484 O TYR A 34 -10.594 -6.501 0.018 1.00 3.32 O ATOM 485 CB TYR A 34 -11.374 -5.799 -3.055 1.00 53.31 C ATOM 486 CG TYR A 34 -11.736 -4.578 -3.872 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.043 -4.688 -5.222 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.768 -3.316 -3.292 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.372 -3.576 -5.973 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.098 -2.198 -4.035 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.399 -2.333 -5.374 1.00 70.55 C ATOM 492 OH TYR A 34 -12.728 -1.223 -6.117 1.00 44.45 O ATOM 0 H TYR A 34 -8.990 -6.171 -3.817 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.219 -4.630 -1.669 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.190 -6.635 -3.729 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.225 -6.073 -2.431 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.024 -5.660 -5.693 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.531 -3.207 -2.244 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.607 -3.679 -7.022 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.120 -1.224 -3.569 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.702 -0.427 -5.546 1.00 44.45 H new ATOM 502 N GLY A 35 -9.498 -7.820 -1.438 1.00 60.11 N ATOM 503 CA GLY A 35 -9.396 -8.920 -0.497 1.00 31.44 C ATOM 504 C GLY A 35 -10.666 -9.745 -0.428 1.00 22.31 C ATOM 505 O GLY A 35 -11.649 -9.443 -1.106 1.00 24.14 O ATOM 0 H GLY A 35 -9.080 -7.997 -2.351 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.564 -9.563 -0.784 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.168 -8.526 0.494 1.00 31.44 H new ATOM 509 N CYS A 36 -10.647 -10.791 0.392 1.00 75.53 N ATOM 510 CA CYS A 36 -11.804 -11.663 0.545 1.00 65.11 C ATOM 511 C CYS A 36 -12.707 -11.175 1.675 1.00 41.33 C ATOM 512 O CYS A 36 -12.288 -11.099 2.831 1.00 10.24 O ATOM 513 CB CYS A 36 -11.353 -13.099 0.822 1.00 42.43 C ATOM 514 SG CYS A 36 -10.156 -13.749 -0.387 1.00 34.34 S ATOM 0 H CYS A 36 -9.842 -11.055 0.961 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.371 -11.640 -0.386 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.909 -13.144 1.817 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.229 -13.748 0.835 1.00 42.43 H new ATOM 519 N VAL A 37 -13.948 -10.845 1.332 1.00 53.23 N ATOM 520 CA VAL A 37 -14.911 -10.366 2.316 1.00 44.41 C ATOM 521 C VAL A 37 -16.025 -11.384 2.537 1.00 14.31 C ATOM 522 O VAL A 37 -16.479 -12.035 1.597 1.00 1.24 O ATOM 523 CB VAL A 37 -15.534 -9.026 1.886 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.513 -7.903 1.993 1.00 21.55 C ATOM 525 CG2 VAL A 37 -16.083 -9.124 0.470 1.00 35.32 C ATOM 0 H VAL A 37 -14.310 -10.901 0.380 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.365 -10.222 3.248 1.00 44.41 H new ATOM 0 HB VAL A 37 -16.361 -8.798 2.558 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.972 -6.964 1.685 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -14.172 -7.819 3.025 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.663 -8.121 1.346 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.520 -8.168 0.182 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.275 -9.375 -0.217 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.848 -9.899 0.429 1.00 35.32 H new