USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 617 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 70 SER OG : rot -117:sc= 0.449 USER MOD Set 1.2: A 71 GLN : amide:sc= -0.244 K(o=0.2,f=-2.7) USER MOD Set 2.1: A 37 GLN : amide:sc= 1.89 K(o=2.6,f=-0.28) USER MOD Set 2.2: A 43 THR OG1 : rot -106:sc= 0.759 USER MOD Set 3.1: A 21 GLN : amide:sc= 0.47 K(o=1.5,f=0.028) USER MOD Set 3.2: A 36 SER OG : rot 180:sc= 0.987 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 129:sc= 0.201 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.293 K(o=-0.29,f=-2.1!) USER MOD Single : A 3 THR OG1 : rot -180:sc= 1.2 USER MOD Single : A 4 GLN : amide:sc= 0.302 K(o=0.3,f=-8.4!) USER MOD Single : A 6 MET CE :methyl 179:sc= 0 (180deg=-0.00417) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0.972 (180deg=0.711) USER MOD Single : A 27 MET CE :methyl 170:sc= -0.0822 (180deg=-0.203) USER MOD Single : A 31 SER OG : rot 180:sc= 0.808 USER MOD Single : A 32 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.33) USER MOD Single : A 41 SER OG : rot -55:sc= 0.00291 USER MOD Single : A 46 ASN : amide:sc= 0.207 K(o=0.21,f=-2.1!) USER MOD Single : A 49 ASN : amide:sc= 0.842 K(o=0.84,f=0.27) USER MOD Single : A 54 SER OG : rot -26:sc= 0.737 USER MOD Single : A 55 LYS NZ :NH3+ -178:sc= -0.016 (180deg=-0.0191) USER MOD Single : A 58 GLN : amide:sc= 0.411 K(o=0.41,f=-0.95) USER MOD Single : A 59 CYS SG : rot 165:sc= -0.359 USER MOD Single : A 60 SER OG : rot 129:sc= 1.43 USER MOD Single : A 63 TYR OH : rot 113:sc= 1.35 USER MOD Single : A 66 LYS NZ :NH3+ -168:sc= 1.92 (180deg=1.43) USER MOD Single : A 72 THR OG1 : rot 180:sc=-0.00955 USER MOD Single : A 73 ASN : amide:sc= 0.191 K(o=0.19,f=-5.9!) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 18.641 3.090 7.012 1.00 9.39 N ATOM 2 CA MET A 1 18.121 4.084 6.058 1.00 8.88 C ATOM 3 C MET A 1 17.332 3.309 5.009 1.00 8.00 C ATOM 4 O MET A 1 17.647 2.139 4.804 1.00 8.25 O ATOM 5 CB MET A 1 19.285 4.894 5.460 1.00 10.15 C ATOM 6 CG MET A 1 18.855 5.996 4.479 1.00 10.61 C ATOM 7 SD MET A 1 18.567 5.460 2.771 1.00 11.26 S ATOM 8 CE MET A 1 18.014 7.009 2.027 1.00 11.94 C ATOM 0 H1 MET A 1 19.663 3.234 7.140 1.00 9.39 H new ATOM 0 H2 MET A 1 18.158 3.201 7.926 1.00 9.39 H new ATOM 0 H3 MET A 1 18.470 2.133 6.644 1.00 9.39 H new ATOM 0 HA MET A 1 17.465 4.813 6.534 1.00 8.88 H new ATOM 0 HB2 MET A 1 19.850 5.349 6.273 1.00 10.15 H new ATOM 0 HB3 MET A 1 19.961 4.210 4.946 1.00 10.15 H new ATOM 0 HG2 MET A 1 17.941 6.455 4.855 1.00 10.61 H new ATOM 0 HG3 MET A 1 19.622 6.771 4.473 1.00 10.61 H new ATOM 0 HE1 MET A 1 17.795 6.848 0.971 1.00 11.94 H new ATOM 0 HE2 MET A 1 17.114 7.356 2.535 1.00 11.94 H new ATOM 0 HE3 MET A 1 18.798 7.760 2.124 1.00 11.94 H new ATOM 17 N ASN A 2 16.312 3.916 4.404 1.00 7.48 N ATOM 18 CA ASN A 2 15.492 3.329 3.356 1.00 7.19 C ATOM 19 C ASN A 2 14.821 4.478 2.605 1.00 6.85 C ATOM 20 O ASN A 2 14.798 5.605 3.103 1.00 6.93 O ATOM 21 CB ASN A 2 14.465 2.346 3.949 1.00 7.23 C ATOM 22 CG ASN A 2 13.612 2.934 5.076 1.00 7.04 C ATOM 23 OD1 ASN A 2 13.459 4.143 5.207 1.00 7.18 O ATOM 24 ND2 ASN A 2 13.069 2.076 5.934 1.00 7.62 N ATOM 0 H ASN A 2 16.027 4.866 4.642 1.00 7.48 H new ATOM 0 HA ASN A 2 16.102 2.747 2.665 1.00 7.19 H new ATOM 0 HB2 ASN A 2 13.806 2.001 3.152 1.00 7.23 H new ATOM 0 HB3 ASN A 2 14.993 1.471 4.327 1.00 7.23 H new ATOM 0 HD21 ASN A 2 12.514 2.420 6.717 1.00 7.62 H new ATOM 0 HD22 ASN A 2 13.207 1.073 5.809 1.00 7.62 H new ATOM 31 N THR A 3 14.276 4.212 1.414 1.00 7.14 N ATOM 32 CA THR A 3 13.469 5.194 0.696 1.00 7.43 C ATOM 33 C THR A 3 12.061 5.198 1.307 1.00 6.41 C ATOM 34 O THR A 3 11.083 4.734 0.706 1.00 6.94 O ATOM 35 CB THR A 3 13.538 4.976 -0.825 1.00 8.91 C ATOM 36 OG1 THR A 3 12.673 5.903 -1.444 1.00 10.36 O ATOM 37 CG2 THR A 3 13.236 3.541 -1.273 1.00 9.20 C ATOM 0 H THR A 3 14.382 3.321 0.929 1.00 7.14 H new ATOM 0 HA THR A 3 13.866 6.202 0.819 1.00 7.43 H new ATOM 0 HB THR A 3 14.569 5.141 -1.136 1.00 8.91 H new ATOM 0 HG1 THR A 3 12.701 5.778 -2.416 1.00 10.36 H new ATOM 0 HG21 THR A 3 13.307 3.476 -2.359 1.00 9.20 H new ATOM 0 HG22 THR A 3 13.957 2.859 -0.821 1.00 9.20 H new ATOM 0 HG23 THR A 3 12.230 3.266 -0.958 1.00 9.20 H new ATOM 45 N GLN A 4 12.014 5.709 2.544 1.00 5.33 N ATOM 46 CA GLN A 4 10.923 5.599 3.501 1.00 4.42 C ATOM 47 C GLN A 4 10.719 4.149 3.953 1.00 3.58 C ATOM 48 O GLN A 4 11.062 3.198 3.250 1.00 4.19 O ATOM 49 CB GLN A 4 9.620 6.252 2.992 1.00 5.25 C ATOM 50 CG GLN A 4 9.342 7.617 3.637 1.00 6.13 C ATOM 51 CD GLN A 4 8.906 7.511 5.099 1.00 6.54 C ATOM 52 OE1 GLN A 4 9.208 6.539 5.784 1.00 6.72 O ATOM 53 NE2 GLN A 4 8.181 8.508 5.596 1.00 7.45 N ATOM 0 H GLN A 4 12.795 6.246 2.921 1.00 5.33 H new ATOM 0 HA GLN A 4 11.213 6.170 4.383 1.00 4.42 H new ATOM 0 HB2 GLN A 4 9.679 6.373 1.910 1.00 5.25 H new ATOM 0 HB3 GLN A 4 8.783 5.584 3.193 1.00 5.25 H new ATOM 0 HG2 GLN A 4 10.240 8.231 3.575 1.00 6.13 H new ATOM 0 HG3 GLN A 4 8.566 8.130 3.069 1.00 6.13 H new ATOM 0 HE21 GLN A 4 7.941 9.307 5.008 1.00 7.45 H new ATOM 0 HE22 GLN A 4 7.864 8.474 6.565 1.00 7.45 H new ATOM 62 N LEU A 5 10.154 3.989 5.151 1.00 2.84 N ATOM 63 CA LEU A 5 9.631 2.717 5.623 1.00 2.35 C ATOM 64 C LEU A 5 8.520 2.342 4.644 1.00 1.72 C ATOM 65 O LEU A 5 7.706 3.204 4.316 1.00 1.64 O ATOM 66 CB LEU A 5 9.126 2.905 7.066 1.00 2.40 C ATOM 67 CG LEU A 5 9.001 1.637 7.929 1.00 2.24 C ATOM 68 CD1 LEU A 5 7.982 0.631 7.393 1.00 2.71 C ATOM 69 CD2 LEU A 5 10.353 0.948 8.153 1.00 2.99 C ATOM 0 H LEU A 5 10.048 4.749 5.823 1.00 2.84 H new ATOM 0 HA LEU A 5 10.371 1.917 5.654 1.00 2.35 H new ATOM 0 HB2 LEU A 5 9.799 3.596 7.574 1.00 2.40 H new ATOM 0 HB3 LEU A 5 8.148 3.385 7.024 1.00 2.40 H new ATOM 0 HG LEU A 5 8.629 1.993 8.890 1.00 2.24 H new ATOM 0 HD11 LEU A 5 7.947 -0.237 8.051 1.00 2.71 H new ATOM 0 HD12 LEU A 5 6.997 1.096 7.354 1.00 2.71 H new ATOM 0 HD13 LEU A 5 8.274 0.316 6.391 1.00 2.71 H new ATOM 0 HD21 LEU A 5 10.211 0.059 8.767 1.00 2.99 H new ATOM 0 HD22 LEU A 5 10.779 0.660 7.192 1.00 2.99 H new ATOM 0 HD23 LEU A 5 11.032 1.634 8.659 1.00 2.99 H new ATOM 81 N MET A 6 8.522 1.110 4.123 1.00 1.77 N ATOM 82 CA MET A 6 7.652 0.694 3.033 1.00 1.54 C ATOM 83 C MET A 6 6.211 1.148 3.273 1.00 1.03 C ATOM 84 O MET A 6 5.615 1.761 2.392 1.00 0.84 O ATOM 85 CB MET A 6 7.800 -0.814 2.791 1.00 2.16 C ATOM 86 CG MET A 6 6.879 -1.315 1.672 1.00 2.02 C ATOM 87 SD MET A 6 7.204 -2.998 1.084 1.00 2.24 S ATOM 88 CE MET A 6 6.952 -3.968 2.585 1.00 1.82 C ATOM 0 H MET A 6 9.139 0.369 4.456 1.00 1.77 H new ATOM 0 HA MET A 6 7.958 1.187 2.110 1.00 1.54 H new ATOM 0 HB2 MET A 6 8.835 -1.039 2.535 1.00 2.16 H new ATOM 0 HB3 MET A 6 7.575 -1.352 3.712 1.00 2.16 H new ATOM 0 HG2 MET A 6 5.849 -1.265 2.024 1.00 2.02 H new ATOM 0 HG3 MET A 6 6.960 -0.632 0.826 1.00 2.02 H new ATOM 0 HE1 MET A 6 7.102 -5.025 2.365 1.00 1.82 H new ATOM 0 HE2 MET A 6 7.665 -3.651 3.347 1.00 1.82 H new ATOM 0 HE3 MET A 6 5.937 -3.814 2.951 1.00 1.82 H new ATOM 98 N GLY A 7 5.685 0.925 4.476 1.00 1.16 N ATOM 99 CA GLY A 7 4.409 1.452 4.922 1.00 1.29 C ATOM 100 C GLY A 7 4.234 2.943 4.625 1.00 1.08 C ATOM 101 O GLY A 7 3.337 3.352 3.889 1.00 1.17 O ATOM 0 H GLY A 7 6.152 0.356 5.182 1.00 1.16 H new ATOM 0 HA2 GLY A 7 3.605 0.896 4.440 1.00 1.29 H new ATOM 0 HA3 GLY A 7 4.311 1.288 5.995 1.00 1.29 H new ATOM 105 N GLU A 8 5.081 3.789 5.201 1.00 1.25 N ATOM 106 CA GLU A 8 4.935 5.229 5.014 1.00 1.71 C ATOM 107 C GLU A 8 5.248 5.632 3.560 1.00 1.42 C ATOM 108 O GLU A 8 4.754 6.648 3.076 1.00 1.49 O ATOM 109 CB GLU A 8 5.737 6.001 6.069 1.00 2.56 C ATOM 110 CG GLU A 8 5.126 5.867 7.481 1.00 4.24 C ATOM 111 CD GLU A 8 3.827 6.651 7.670 1.00 5.97 C ATOM 112 OE1 GLU A 8 3.815 7.848 7.306 1.00 6.47 O ATOM 113 OE2 GLU A 8 2.826 6.102 8.190 1.00 7.38 O ATOM 0 H GLU A 8 5.864 3.510 5.792 1.00 1.25 H new ATOM 0 HA GLU A 8 3.894 5.509 5.175 1.00 1.71 H new ATOM 0 HB2 GLU A 8 6.763 5.634 6.083 1.00 2.56 H new ATOM 0 HB3 GLU A 8 5.779 7.054 5.792 1.00 2.56 H new ATOM 0 HG2 GLU A 8 4.936 4.813 7.686 1.00 4.24 H new ATOM 0 HG3 GLU A 8 5.855 6.208 8.216 1.00 4.24 H new ATOM 120 N ARG A 9 6.010 4.822 2.822 1.00 1.29 N ATOM 121 CA ARG A 9 6.190 4.982 1.381 1.00 1.38 C ATOM 122 C ARG A 9 4.875 4.688 0.635 1.00 1.04 C ATOM 123 O ARG A 9 4.492 5.435 -0.269 1.00 1.21 O ATOM 124 CB ARG A 9 7.429 4.184 0.918 1.00 1.77 C ATOM 125 CG ARG A 9 7.263 3.246 -0.276 1.00 1.49 C ATOM 126 CD ARG A 9 8.545 2.404 -0.437 1.00 1.59 C ATOM 127 NE ARG A 9 8.986 2.408 -1.827 1.00 2.76 N ATOM 128 CZ ARG A 9 9.462 3.477 -2.472 1.00 4.62 C ATOM 129 NH1 ARG A 9 10.128 4.461 -1.862 1.00 5.29 N ATOM 130 NH2 ARG A 9 9.221 3.521 -3.773 1.00 6.16 N ATOM 0 H ARG A 9 6.523 4.031 3.212 1.00 1.29 H new ATOM 0 HA ARG A 9 6.412 6.018 1.125 1.00 1.38 H new ATOM 0 HB2 ARG A 9 8.217 4.898 0.677 1.00 1.77 H new ATOM 0 HB3 ARG A 9 7.782 3.593 1.763 1.00 1.77 H new ATOM 0 HG2 ARG A 9 6.402 2.595 -0.126 1.00 1.49 H new ATOM 0 HG3 ARG A 9 7.074 3.821 -1.183 1.00 1.49 H new ATOM 0 HD2 ARG A 9 9.333 2.804 0.202 1.00 1.59 H new ATOM 0 HD3 ARG A 9 8.359 1.381 -0.111 1.00 1.59 H new ATOM 0 HE ARG A 9 8.927 1.531 -2.344 1.00 2.76 H new ATOM 0 HH11 ARG A 9 10.294 4.418 -0.857 1.00 5.29 H new ATOM 0 HH12 ARG A 9 10.471 5.256 -2.402 1.00 5.29 H new ATOM 0 HH21 ARG A 9 8.701 2.767 -4.221 1.00 6.16 H new ATOM 0 HH22 ARG A 9 9.556 4.309 -4.327 1.00 6.16 H new ATOM 144 N ILE A 10 4.143 3.642 1.037 1.00 0.69 N ATOM 145 CA ILE A 10 2.785 3.385 0.565 1.00 0.64 C ATOM 146 C ILE A 10 1.919 4.605 0.878 1.00 0.69 C ATOM 147 O ILE A 10 1.229 5.105 -0.006 1.00 0.79 O ATOM 148 CB ILE A 10 2.215 2.074 1.157 1.00 0.83 C ATOM 149 CG1 ILE A 10 2.915 0.869 0.509 1.00 1.11 C ATOM 150 CG2 ILE A 10 0.688 1.997 0.993 1.00 1.01 C ATOM 151 CD1 ILE A 10 2.746 -0.423 1.314 1.00 1.42 C ATOM 0 H ILE A 10 4.482 2.948 1.703 1.00 0.69 H new ATOM 0 HA ILE A 10 2.791 3.235 -0.515 1.00 0.64 H new ATOM 0 HB ILE A 10 2.414 2.059 2.229 1.00 0.83 H new ATOM 0 HG12 ILE A 10 2.517 0.720 -0.495 1.00 1.11 H new ATOM 0 HG13 ILE A 10 3.977 1.087 0.401 1.00 1.11 H new ATOM 0 HG21 ILE A 10 0.323 1.063 1.420 1.00 1.01 H new ATOM 0 HG22 ILE A 10 0.224 2.838 1.509 1.00 1.01 H new ATOM 0 HG23 ILE A 10 0.433 2.036 -0.066 1.00 1.01 H new ATOM 0 HD11 ILE A 10 3.262 -1.238 0.806 1.00 1.42 H new ATOM 0 HD12 ILE A 10 3.170 -0.290 2.309 1.00 1.42 H new ATOM 0 HD13 ILE A 10 1.686 -0.662 1.400 1.00 1.42 H new ATOM 163 N ARG A 11 1.974 5.112 2.113 1.00 0.83 N ATOM 164 CA ARG A 11 1.254 6.321 2.500 1.00 1.08 C ATOM 165 C ARG A 11 1.604 7.485 1.567 1.00 1.10 C ATOM 166 O ARG A 11 0.713 8.201 1.118 1.00 1.17 O ATOM 167 CB ARG A 11 1.567 6.676 3.956 1.00 1.37 C ATOM 168 CG ARG A 11 0.600 7.703 4.561 1.00 1.84 C ATOM 169 CD ARG A 11 1.174 8.087 5.926 1.00 1.85 C ATOM 170 NE ARG A 11 0.197 8.697 6.839 1.00 2.85 N ATOM 171 CZ ARG A 11 0.496 9.059 8.101 1.00 3.64 C ATOM 172 NH1 ARG A 11 1.748 8.964 8.555 1.00 3.61 N ATOM 173 NH2 ARG A 11 -0.467 9.514 8.913 1.00 5.11 N ATOM 0 H ARG A 11 2.518 4.695 2.868 1.00 0.83 H new ATOM 0 HA ARG A 11 0.184 6.133 2.411 1.00 1.08 H new ATOM 0 HB2 ARG A 11 1.540 5.767 4.556 1.00 1.37 H new ATOM 0 HB3 ARG A 11 2.583 7.067 4.015 1.00 1.37 H new ATOM 0 HG2 ARG A 11 0.511 8.578 3.917 1.00 1.84 H new ATOM 0 HG3 ARG A 11 -0.399 7.281 4.665 1.00 1.84 H new ATOM 0 HD2 ARG A 11 1.588 7.196 6.397 1.00 1.85 H new ATOM 0 HD3 ARG A 11 2.000 8.783 5.778 1.00 1.85 H new ATOM 0 HE ARG A 11 -0.752 8.854 6.501 1.00 2.85 H new ATOM 0 HH11 ARG A 11 2.487 8.615 7.944 1.00 3.61 H new ATOM 0 HH12 ARG A 11 1.966 9.240 9.512 1.00 3.61 H new ATOM 0 HH21 ARG A 11 -1.427 9.586 8.575 1.00 5.11 H new ATOM 0 HH22 ARG A 11 -0.241 9.788 9.869 1.00 5.11 H new ATOM 187 N ALA A 12 2.892 7.691 1.279 1.00 1.11 N ATOM 188 CA ALA A 12 3.353 8.747 0.386 1.00 1.26 C ATOM 189 C ALA A 12 2.733 8.598 -1.006 1.00 1.09 C ATOM 190 O ALA A 12 2.168 9.552 -1.541 1.00 1.21 O ATOM 191 CB ALA A 12 4.883 8.763 0.324 1.00 1.44 C ATOM 0 H ALA A 12 3.647 7.123 1.664 1.00 1.11 H new ATOM 0 HA ALA A 12 3.024 9.707 0.785 1.00 1.26 H new ATOM 0 HB1 ALA A 12 5.212 9.557 -0.347 1.00 1.44 H new ATOM 0 HB2 ALA A 12 5.286 8.941 1.321 1.00 1.44 H new ATOM 0 HB3 ALA A 12 5.242 7.803 -0.047 1.00 1.44 H new ATOM 197 N ARG A 13 2.808 7.404 -1.599 1.00 0.91 N ATOM 198 CA ARG A 13 2.163 7.157 -2.885 1.00 0.85 C ATOM 199 C ARG A 13 0.654 7.409 -2.790 1.00 0.79 C ATOM 200 O ARG A 13 0.076 8.073 -3.648 1.00 0.85 O ATOM 201 CB ARG A 13 2.472 5.737 -3.378 1.00 0.90 C ATOM 202 CG ARG A 13 3.939 5.551 -3.803 1.00 1.93 C ATOM 203 CD ARG A 13 4.342 6.316 -5.077 1.00 1.96 C ATOM 204 NE ARG A 13 3.533 5.899 -6.238 1.00 1.14 N ATOM 205 CZ ARG A 13 3.972 5.537 -7.458 1.00 1.71 C ATOM 206 NH1 ARG A 13 5.251 5.705 -7.816 1.00 2.49 N ATOM 207 NH2 ARG A 13 3.102 5.003 -8.320 1.00 2.69 N ATOM 0 H ARG A 13 3.305 6.602 -1.211 1.00 0.91 H new ATOM 0 HA ARG A 13 2.566 7.855 -3.619 1.00 0.85 H new ATOM 0 HB2 ARG A 13 2.236 5.025 -2.587 1.00 0.90 H new ATOM 0 HB3 ARG A 13 1.823 5.503 -4.222 1.00 0.90 H new ATOM 0 HG2 ARG A 13 4.584 5.871 -2.984 1.00 1.93 H new ATOM 0 HG3 ARG A 13 4.126 4.489 -3.959 1.00 1.93 H new ATOM 0 HD2 ARG A 13 4.220 7.387 -4.913 1.00 1.96 H new ATOM 0 HD3 ARG A 13 5.398 6.144 -5.287 1.00 1.96 H new ATOM 0 HE ARG A 13 2.522 5.883 -6.100 1.00 1.14 H new ATOM 0 HH11 ARG A 13 5.915 6.115 -7.159 1.00 2.49 H new ATOM 0 HH12 ARG A 13 5.562 5.423 -8.746 1.00 2.49 H new ATOM 0 HH21 ARG A 13 2.127 4.877 -8.048 1.00 2.69 H new ATOM 0 HH22 ARG A 13 3.413 4.722 -9.250 1.00 2.69 H new ATOM 221 N ARG A 14 0.012 6.905 -1.736 1.00 0.73 N ATOM 222 CA ARG A 14 -1.412 7.083 -1.508 1.00 0.72 C ATOM 223 C ARG A 14 -1.770 8.576 -1.450 1.00 0.84 C ATOM 224 O ARG A 14 -2.762 8.999 -2.045 1.00 0.86 O ATOM 225 CB ARG A 14 -1.834 6.323 -0.240 1.00 0.78 C ATOM 226 CG ARG A 14 -3.361 6.284 -0.161 1.00 0.85 C ATOM 227 CD ARG A 14 -3.923 5.571 1.073 1.00 1.09 C ATOM 228 NE ARG A 14 -3.400 6.101 2.335 1.00 1.37 N ATOM 229 CZ ARG A 14 -3.799 7.201 2.986 1.00 2.67 C ATOM 230 NH1 ARG A 14 -4.653 8.064 2.429 1.00 3.78 N ATOM 231 NH2 ARG A 14 -3.335 7.407 4.219 1.00 3.53 N ATOM 0 H ARG A 14 0.476 6.357 -1.012 1.00 0.73 H new ATOM 0 HA ARG A 14 -1.972 6.663 -2.344 1.00 0.72 H new ATOM 0 HB2 ARG A 14 -1.433 5.310 -0.259 1.00 0.78 H new ATOM 0 HB3 ARG A 14 -1.425 6.811 0.644 1.00 0.78 H new ATOM 0 HG2 ARG A 14 -3.738 7.307 -0.175 1.00 0.85 H new ATOM 0 HG3 ARG A 14 -3.744 5.791 -1.054 1.00 0.85 H new ATOM 0 HD2 ARG A 14 -5.009 5.659 1.072 1.00 1.09 H new ATOM 0 HD3 ARG A 14 -3.689 4.508 1.008 1.00 1.09 H new ATOM 0 HE ARG A 14 -2.644 5.570 2.768 1.00 1.37 H new ATOM 0 HH11 ARG A 14 -5.014 7.891 1.491 1.00 3.78 H new ATOM 0 HH12 ARG A 14 -4.944 8.896 2.942 1.00 3.78 H new ATOM 0 HH21 ARG A 14 -2.694 6.736 4.641 1.00 3.53 H new ATOM 0 HH22 ARG A 14 -3.621 8.236 4.740 1.00 3.53 H new ATOM 245 N LYS A 15 -0.962 9.376 -0.746 1.00 0.95 N ATOM 246 CA LYS A 15 -1.089 10.827 -0.707 1.00 1.02 C ATOM 247 C LYS A 15 -0.944 11.410 -2.113 1.00 1.06 C ATOM 248 O LYS A 15 -1.778 12.211 -2.525 1.00 1.20 O ATOM 249 CB LYS A 15 -0.034 11.441 0.226 1.00 1.00 C ATOM 250 CG LYS A 15 -0.351 11.266 1.716 1.00 2.46 C ATOM 251 CD LYS A 15 0.916 11.584 2.528 1.00 2.98 C ATOM 252 CE LYS A 15 0.637 11.904 4.003 1.00 4.77 C ATOM 253 NZ LYS A 15 0.102 13.271 4.188 1.00 5.32 N ATOM 0 H LYS A 15 -0.191 9.022 -0.180 1.00 0.95 H new ATOM 0 HA LYS A 15 -2.078 11.072 -0.321 1.00 1.02 H new ATOM 0 HB2 LYS A 15 0.934 10.987 0.014 1.00 1.00 H new ATOM 0 HB3 LYS A 15 0.058 12.505 0.006 1.00 1.00 H new ATOM 0 HG2 LYS A 15 -1.165 11.929 2.010 1.00 2.46 H new ATOM 0 HG3 LYS A 15 -0.682 10.247 1.915 1.00 2.46 H new ATOM 0 HD2 LYS A 15 1.596 10.734 2.472 1.00 2.98 H new ATOM 0 HD3 LYS A 15 1.427 12.432 2.071 1.00 2.98 H new ATOM 0 HE2 LYS A 15 -0.074 11.181 4.401 1.00 4.77 H new ATOM 0 HE3 LYS A 15 1.557 11.795 4.577 1.00 4.77 H new ATOM 0 HZ1 LYS A 15 -0.071 13.442 5.199 1.00 5.32 H new ATOM 0 HZ2 LYS A 15 0.791 13.964 3.832 1.00 5.32 H new ATOM 0 HZ3 LYS A 15 -0.790 13.369 3.663 1.00 5.32 H new ATOM 267 N LYS A 16 0.101 11.016 -2.850 1.00 1.03 N ATOM 268 CA LYS A 16 0.329 11.492 -4.211 1.00 1.07 C ATOM 269 C LYS A 16 -0.913 11.252 -5.077 1.00 0.95 C ATOM 270 O LYS A 16 -1.340 12.137 -5.816 1.00 0.98 O ATOM 271 CB LYS A 16 1.574 10.817 -4.815 1.00 1.16 C ATOM 272 CG LYS A 16 1.997 11.501 -6.124 1.00 1.62 C ATOM 273 CD LYS A 16 3.262 10.835 -6.685 1.00 2.07 C ATOM 274 CE LYS A 16 3.643 11.359 -8.080 1.00 3.15 C ATOM 275 NZ LYS A 16 3.983 12.798 -8.083 1.00 4.30 N ATOM 0 H LYS A 16 0.808 10.360 -2.517 1.00 1.03 H new ATOM 0 HA LYS A 16 0.513 12.566 -4.182 1.00 1.07 H new ATOM 0 HB2 LYS A 16 2.395 10.856 -4.099 1.00 1.16 H new ATOM 0 HB3 LYS A 16 1.365 9.764 -5.003 1.00 1.16 H new ATOM 0 HG2 LYS A 16 1.190 11.438 -6.854 1.00 1.62 H new ATOM 0 HG3 LYS A 16 2.183 12.560 -5.946 1.00 1.62 H new ATOM 0 HD2 LYS A 16 4.092 11.006 -5.999 1.00 2.07 H new ATOM 0 HD3 LYS A 16 3.107 9.757 -6.737 1.00 2.07 H new ATOM 0 HE2 LYS A 16 4.493 10.790 -8.456 1.00 3.15 H new ATOM 0 HE3 LYS A 16 2.814 11.186 -8.766 1.00 3.15 H new ATOM 0 HZ1 LYS A 16 4.231 13.094 -9.049 1.00 4.30 H new ATOM 0 HZ2 LYS A 16 3.165 13.349 -7.751 1.00 4.30 H new ATOM 0 HZ3 LYS A 16 4.792 12.965 -7.451 1.00 4.30 H new ATOM 289 N LEU A 17 -1.479 10.048 -4.980 1.00 0.86 N ATOM 290 CA LEU A 17 -2.673 9.647 -5.714 1.00 0.82 C ATOM 291 C LEU A 17 -3.931 10.301 -5.131 1.00 0.77 C ATOM 292 O LEU A 17 -4.930 10.443 -5.828 1.00 0.86 O ATOM 293 CB LEU A 17 -2.787 8.120 -5.678 1.00 0.91 C ATOM 294 CG LEU A 17 -1.615 7.416 -6.385 1.00 1.07 C ATOM 295 CD1 LEU A 17 -1.491 5.985 -5.864 1.00 1.38 C ATOM 296 CD2 LEU A 17 -1.823 7.375 -7.903 1.00 1.28 C ATOM 0 H LEU A 17 -1.111 9.313 -4.377 1.00 0.86 H new ATOM 0 HA LEU A 17 -2.586 9.983 -6.747 1.00 0.82 H new ATOM 0 HB2 LEU A 17 -2.831 7.788 -4.641 1.00 0.91 H new ATOM 0 HB3 LEU A 17 -3.723 7.819 -6.149 1.00 0.91 H new ATOM 0 HG LEU A 17 -0.706 7.979 -6.173 1.00 1.07 H new ATOM 0 HD11 LEU A 17 -0.661 5.486 -6.365 1.00 1.38 H new ATOM 0 HD12 LEU A 17 -1.308 6.004 -4.790 1.00 1.38 H new ATOM 0 HD13 LEU A 17 -2.415 5.443 -6.066 1.00 1.38 H new ATOM 0 HD21 LEU A 17 -0.978 6.871 -8.373 1.00 1.28 H new ATOM 0 HD22 LEU A 17 -2.741 6.832 -8.130 1.00 1.28 H new ATOM 0 HD23 LEU A 17 -1.899 8.392 -8.287 1.00 1.28 H new ATOM 308 N LYS A 18 -3.876 10.696 -3.855 1.00 0.76 N ATOM 309 CA LYS A 18 -4.933 11.342 -3.089 1.00 0.75 C ATOM 310 C LYS A 18 -6.055 10.349 -2.772 1.00 0.74 C ATOM 311 O LYS A 18 -7.233 10.699 -2.793 1.00 0.81 O ATOM 312 CB LYS A 18 -5.446 12.620 -3.777 1.00 0.81 C ATOM 313 CG LYS A 18 -4.307 13.568 -4.180 1.00 0.95 C ATOM 314 CD LYS A 18 -4.879 14.789 -4.910 1.00 1.69 C ATOM 315 CE LYS A 18 -3.741 15.692 -5.406 1.00 2.04 C ATOM 316 NZ LYS A 18 -4.247 16.847 -6.178 1.00 3.60 N ATOM 0 H LYS A 18 -3.033 10.561 -3.297 1.00 0.76 H new ATOM 0 HA LYS A 18 -4.511 11.667 -2.138 1.00 0.75 H new ATOM 0 HB2 LYS A 18 -6.018 12.347 -4.664 1.00 0.81 H new ATOM 0 HB3 LYS A 18 -6.128 13.141 -3.106 1.00 0.81 H new ATOM 0 HG2 LYS A 18 -3.757 13.887 -3.295 1.00 0.95 H new ATOM 0 HG3 LYS A 18 -3.599 13.047 -4.824 1.00 0.95 H new ATOM 0 HD2 LYS A 18 -5.489 14.465 -5.753 1.00 1.69 H new ATOM 0 HD3 LYS A 18 -5.532 15.349 -4.241 1.00 1.69 H new ATOM 0 HE2 LYS A 18 -3.165 16.050 -4.553 1.00 2.04 H new ATOM 0 HE3 LYS A 18 -3.061 15.110 -6.028 1.00 2.04 H new ATOM 0 HZ1 LYS A 18 -3.446 17.431 -6.494 1.00 3.60 H new ATOM 0 HZ2 LYS A 18 -4.775 16.506 -7.006 1.00 3.60 H new ATOM 0 HZ3 LYS A 18 -4.876 17.418 -5.577 1.00 3.60 H new ATOM 330 N ILE A 19 -5.684 9.105 -2.460 1.00 0.71 N ATOM 331 CA ILE A 19 -6.636 8.023 -2.221 1.00 0.73 C ATOM 332 C ILE A 19 -6.870 7.894 -0.709 1.00 0.72 C ATOM 333 O ILE A 19 -5.937 8.016 0.083 1.00 0.72 O ATOM 334 CB ILE A 19 -6.111 6.733 -2.887 1.00 0.69 C ATOM 335 CG1 ILE A 19 -6.087 6.900 -4.418 1.00 0.77 C ATOM 336 CG2 ILE A 19 -6.963 5.511 -2.522 1.00 0.79 C ATOM 337 CD1 ILE A 19 -5.367 5.748 -5.129 1.00 0.80 C ATOM 0 H ILE A 19 -4.709 8.821 -2.366 1.00 0.71 H new ATOM 0 HA ILE A 19 -7.607 8.230 -2.672 1.00 0.73 H new ATOM 0 HB ILE A 19 -5.101 6.564 -2.514 1.00 0.69 H new ATOM 0 HG12 ILE A 19 -7.110 6.967 -4.788 1.00 0.77 H new ATOM 0 HG13 ILE A 19 -5.595 7.840 -4.669 1.00 0.77 H new ATOM 0 HG21 ILE A 19 -6.558 4.626 -3.012 1.00 0.79 H new ATOM 0 HG22 ILE A 19 -6.948 5.367 -1.442 1.00 0.79 H new ATOM 0 HG23 ILE A 19 -7.989 5.671 -2.852 1.00 0.79 H new ATOM 0 HD11 ILE A 19 -5.381 5.919 -6.205 1.00 0.80 H new ATOM 0 HD12 ILE A 19 -4.335 5.696 -4.783 1.00 0.80 H new ATOM 0 HD13 ILE A 19 -5.873 4.809 -4.904 1.00 0.80 H new ATOM 349 N ARG A 20 -8.112 7.648 -0.279 1.00 0.83 N ATOM 350 CA ARG A 20 -8.418 7.394 1.128 1.00 0.91 C ATOM 351 C ARG A 20 -8.106 5.937 1.482 1.00 0.83 C ATOM 352 O ARG A 20 -8.329 5.052 0.659 1.00 0.74 O ATOM 353 CB ARG A 20 -9.869 7.780 1.469 1.00 1.11 C ATOM 354 CG ARG A 20 -10.955 7.261 0.515 1.00 2.29 C ATOM 355 CD ARG A 20 -12.349 7.751 0.932 1.00 2.87 C ATOM 356 NE ARG A 20 -12.497 9.205 0.740 1.00 3.04 N ATOM 357 CZ ARG A 20 -13.604 9.914 1.020 1.00 4.05 C ATOM 358 NH1 ARG A 20 -14.677 9.301 1.532 1.00 4.86 N ATOM 359 NH2 ARG A 20 -13.635 11.231 0.785 1.00 4.98 N ATOM 0 H ARG A 20 -8.926 7.620 -0.893 1.00 0.83 H new ATOM 0 HA ARG A 20 -7.780 8.029 1.742 1.00 0.91 H new ATOM 0 HB2 ARG A 20 -10.093 7.416 2.472 1.00 1.11 H new ATOM 0 HB3 ARG A 20 -9.935 8.868 1.502 1.00 1.11 H new ATOM 0 HG2 ARG A 20 -10.739 7.595 -0.500 1.00 2.29 H new ATOM 0 HG3 ARG A 20 -10.940 6.171 0.502 1.00 2.29 H new ATOM 0 HD2 ARG A 20 -13.108 7.228 0.350 1.00 2.87 H new ATOM 0 HD3 ARG A 20 -12.524 7.503 1.979 1.00 2.87 H new ATOM 0 HE ARG A 20 -11.696 9.713 0.365 1.00 3.04 H new ATOM 0 HH11 ARG A 20 -14.654 8.297 1.709 1.00 4.86 H new ATOM 0 HH12 ARG A 20 -15.518 9.838 1.745 1.00 4.86 H new ATOM 0 HH21 ARG A 20 -12.818 11.698 0.393 1.00 4.98 H new ATOM 0 HH22 ARG A 20 -14.476 11.767 0.998 1.00 4.98 H new ATOM 373 N GLN A 21 -7.624 5.675 2.706 1.00 0.89 N ATOM 374 CA GLN A 21 -7.326 4.319 3.171 1.00 0.88 C ATOM 375 C GLN A 21 -8.497 3.371 2.882 1.00 0.74 C ATOM 376 O GLN A 21 -8.293 2.254 2.423 1.00 0.76 O ATOM 377 CB GLN A 21 -7.036 4.301 4.680 1.00 1.06 C ATOM 378 CG GLN A 21 -5.723 4.970 5.127 1.00 1.33 C ATOM 379 CD GLN A 21 -5.505 4.765 6.631 1.00 1.61 C ATOM 380 OE1 GLN A 21 -6.455 4.504 7.359 1.00 3.11 O ATOM 381 NE2 GLN A 21 -4.278 4.871 7.136 1.00 1.14 N ATOM 0 H GLN A 21 -7.431 6.399 3.398 1.00 0.89 H new ATOM 0 HA GLN A 21 -6.442 3.982 2.630 1.00 0.88 H new ATOM 0 HB2 GLN A 21 -7.863 4.791 5.194 1.00 1.06 H new ATOM 0 HB3 GLN A 21 -7.023 3.264 5.014 1.00 1.06 H new ATOM 0 HG2 GLN A 21 -4.885 4.549 4.571 1.00 1.33 H new ATOM 0 HG3 GLN A 21 -5.754 6.035 4.899 1.00 1.33 H new ATOM 0 HE21 GLN A 21 -3.492 5.089 6.524 1.00 1.14 H new ATOM 0 HE22 GLN A 21 -4.124 4.735 8.135 1.00 1.14 H new ATOM 390 N ALA A 22 -9.731 3.819 3.130 1.00 0.65 N ATOM 391 CA ALA A 22 -10.929 3.026 2.878 1.00 0.63 C ATOM 392 C ALA A 22 -11.095 2.663 1.399 1.00 0.55 C ATOM 393 O ALA A 22 -11.651 1.607 1.080 1.00 0.79 O ATOM 394 CB ALA A 22 -12.156 3.782 3.395 1.00 0.70 C ATOM 0 H ALA A 22 -9.924 4.745 3.512 1.00 0.65 H new ATOM 0 HA ALA A 22 -10.825 2.083 3.414 1.00 0.63 H new ATOM 0 HB1 ALA A 22 -13.053 3.191 3.208 1.00 0.70 H new ATOM 0 HB2 ALA A 22 -12.052 3.955 4.466 1.00 0.70 H new ATOM 0 HB3 ALA A 22 -12.238 4.739 2.879 1.00 0.70 H new ATOM 400 N ALA A 23 -10.655 3.544 0.495 1.00 0.51 N ATOM 401 CA ALA A 23 -10.685 3.271 -0.935 1.00 0.50 C ATOM 402 C ALA A 23 -9.551 2.313 -1.293 1.00 0.46 C ATOM 403 O ALA A 23 -9.791 1.279 -1.918 1.00 0.48 O ATOM 404 CB ALA A 23 -10.609 4.570 -1.742 1.00 0.56 C ATOM 0 H ALA A 23 -10.272 4.458 0.737 1.00 0.51 H new ATOM 0 HA ALA A 23 -11.632 2.795 -1.192 1.00 0.50 H new ATOM 0 HB1 ALA A 23 -10.633 4.339 -2.807 1.00 0.56 H new ATOM 0 HB2 ALA A 23 -11.458 5.205 -1.489 1.00 0.56 H new ATOM 0 HB3 ALA A 23 -9.682 5.092 -1.505 1.00 0.56 H new ATOM 410 N LEU A 24 -8.321 2.639 -0.880 1.00 0.45 N ATOM 411 CA LEU A 24 -7.171 1.798 -1.186 1.00 0.44 C ATOM 412 C LEU A 24 -7.422 0.377 -0.683 1.00 0.40 C ATOM 413 O LEU A 24 -7.239 -0.586 -1.420 1.00 0.41 O ATOM 414 CB LEU A 24 -5.875 2.382 -0.592 1.00 0.53 C ATOM 415 CG LEU A 24 -4.613 1.640 -1.080 1.00 0.64 C ATOM 416 CD1 LEU A 24 -4.392 1.786 -2.591 1.00 0.81 C ATOM 417 CD2 LEU A 24 -3.359 2.171 -0.382 1.00 1.22 C ATOM 0 H LEU A 24 -8.103 3.474 -0.337 1.00 0.45 H new ATOM 0 HA LEU A 24 -7.040 1.767 -2.268 1.00 0.44 H new ATOM 0 HB2 LEU A 24 -5.799 3.436 -0.860 1.00 0.53 H new ATOM 0 HB3 LEU A 24 -5.923 2.333 0.496 1.00 0.53 H new ATOM 0 HG LEU A 24 -4.779 0.590 -0.838 1.00 0.64 H new ATOM 0 HD11 LEU A 24 -3.491 1.245 -2.881 1.00 0.81 H new ATOM 0 HD12 LEU A 24 -5.249 1.376 -3.125 1.00 0.81 H new ATOM 0 HD13 LEU A 24 -4.278 2.841 -2.842 1.00 0.81 H new ATOM 0 HD21 LEU A 24 -2.484 1.631 -0.744 1.00 1.22 H new ATOM 0 HD22 LEU A 24 -3.245 3.233 -0.598 1.00 1.22 H new ATOM 0 HD23 LEU A 24 -3.454 2.028 0.694 1.00 1.22 H new ATOM 429 N GLY A 25 -7.886 0.251 0.559 1.00 0.39 N ATOM 430 CA GLY A 25 -8.196 -1.022 1.177 1.00 0.40 C ATOM 431 C GLY A 25 -9.071 -1.858 0.261 1.00 0.40 C ATOM 432 O GLY A 25 -8.660 -2.940 -0.147 1.00 0.43 O ATOM 0 H GLY A 25 -8.058 1.050 1.169 1.00 0.39 H new ATOM 0 HA2 GLY A 25 -7.274 -1.559 1.399 1.00 0.40 H new ATOM 0 HA3 GLY A 25 -8.706 -0.858 2.126 1.00 0.40 H new ATOM 436 N LYS A 26 -10.254 -1.359 -0.105 1.00 0.45 N ATOM 437 CA LYS A 26 -11.138 -2.158 -0.941 1.00 0.58 C ATOM 438 C LYS A 26 -10.524 -2.444 -2.316 1.00 0.54 C ATOM 439 O LYS A 26 -10.731 -3.529 -2.852 1.00 0.61 O ATOM 440 CB LYS A 26 -12.556 -1.574 -1.008 1.00 0.79 C ATOM 441 CG LYS A 26 -12.664 -0.236 -1.755 1.00 1.57 C ATOM 442 CD LYS A 26 -14.116 0.263 -1.830 1.00 1.92 C ATOM 443 CE LYS A 26 -14.521 1.213 -0.691 1.00 3.28 C ATOM 444 NZ LYS A 26 -14.144 0.713 0.645 1.00 4.47 N ATOM 0 H LYS A 26 -10.609 -0.439 0.155 1.00 0.45 H new ATOM 0 HA LYS A 26 -11.248 -3.131 -0.461 1.00 0.58 H new ATOM 0 HB2 LYS A 26 -13.210 -2.299 -1.492 1.00 0.79 H new ATOM 0 HB3 LYS A 26 -12.927 -1.438 0.008 1.00 0.79 H new ATOM 0 HG2 LYS A 26 -12.049 0.511 -1.253 1.00 1.57 H new ATOM 0 HG3 LYS A 26 -12.267 -0.350 -2.764 1.00 1.57 H new ATOM 0 HD2 LYS A 26 -14.263 0.773 -2.782 1.00 1.92 H new ATOM 0 HD3 LYS A 26 -14.784 -0.598 -1.823 1.00 1.92 H new ATOM 0 HE2 LYS A 26 -14.054 2.184 -0.853 1.00 3.28 H new ATOM 0 HE3 LYS A 26 -15.599 1.369 -0.723 1.00 3.28 H new ATOM 0 HZ1 LYS A 26 -14.574 1.316 1.375 1.00 4.47 H new ATOM 0 HZ2 LYS A 26 -14.483 -0.264 0.758 1.00 4.47 H new ATOM 0 HZ3 LYS A 26 -13.109 0.734 0.744 1.00 4.47 H new ATOM 458 N MET A 27 -9.782 -1.491 -2.898 1.00 0.50 N ATOM 459 CA MET A 27 -9.236 -1.686 -4.236 1.00 0.56 C ATOM 460 C MET A 27 -8.099 -2.722 -4.242 1.00 0.50 C ATOM 461 O MET A 27 -7.957 -3.465 -5.210 1.00 0.62 O ATOM 462 CB MET A 27 -8.897 -0.334 -4.891 1.00 0.79 C ATOM 463 CG MET A 27 -7.437 0.102 -4.797 1.00 1.41 C ATOM 464 SD MET A 27 -7.018 1.643 -5.663 1.00 1.39 S ATOM 465 CE MET A 27 -8.273 2.796 -5.060 1.00 1.56 C ATOM 0 H MET A 27 -9.553 -0.595 -2.468 1.00 0.50 H new ATOM 0 HA MET A 27 -10.001 -2.128 -4.875 1.00 0.56 H new ATOM 0 HB2 MET A 27 -9.175 -0.382 -5.944 1.00 0.79 H new ATOM 0 HB3 MET A 27 -9.517 0.436 -4.432 1.00 0.79 H new ATOM 0 HG2 MET A 27 -7.178 0.216 -3.744 1.00 1.41 H new ATOM 0 HG3 MET A 27 -6.812 -0.698 -5.194 1.00 1.41 H new ATOM 0 HE1 MET A 27 -8.019 3.808 -5.375 1.00 1.56 H new ATOM 0 HE2 MET A 27 -9.245 2.522 -5.469 1.00 1.56 H new ATOM 0 HE3 MET A 27 -8.312 2.754 -3.972 1.00 1.56 H new ATOM 475 N VAL A 28 -7.286 -2.772 -3.180 1.00 0.42 N ATOM 476 CA VAL A 28 -6.254 -3.795 -3.022 1.00 0.45 C ATOM 477 C VAL A 28 -6.915 -5.126 -2.643 1.00 0.48 C ATOM 478 O VAL A 28 -6.670 -6.148 -3.278 1.00 0.59 O ATOM 479 CB VAL A 28 -5.215 -3.373 -1.964 1.00 0.49 C ATOM 480 CG1 VAL A 28 -4.110 -4.436 -1.846 1.00 0.63 C ATOM 481 CG2 VAL A 28 -4.507 -2.072 -2.354 1.00 0.55 C ATOM 0 H VAL A 28 -7.327 -2.105 -2.410 1.00 0.42 H new ATOM 0 HA VAL A 28 -5.724 -3.916 -3.967 1.00 0.45 H new ATOM 0 HB VAL A 28 -5.763 -3.248 -1.030 1.00 0.49 H new ATOM 0 HG11 VAL A 28 -3.384 -4.124 -1.095 1.00 0.63 H new ATOM 0 HG12 VAL A 28 -4.551 -5.388 -1.551 1.00 0.63 H new ATOM 0 HG13 VAL A 28 -3.611 -4.550 -2.808 1.00 0.63 H new ATOM 0 HG21 VAL A 28 -3.782 -1.807 -1.584 1.00 0.55 H new ATOM 0 HG22 VAL A 28 -3.992 -2.209 -3.305 1.00 0.55 H new ATOM 0 HG23 VAL A 28 -5.242 -1.273 -2.451 1.00 0.55 H new ATOM 491 N GLY A 29 -7.729 -5.094 -1.586 1.00 0.55 N ATOM 492 CA GLY A 29 -8.431 -6.232 -1.009 1.00 0.62 C ATOM 493 C GLY A 29 -8.100 -6.403 0.476 1.00 0.52 C ATOM 494 O GLY A 29 -7.869 -7.523 0.924 1.00 0.61 O ATOM 0 H GLY A 29 -7.923 -4.226 -1.087 1.00 0.55 H new ATOM 0 HA2 GLY A 29 -9.506 -6.097 -1.130 1.00 0.62 H new ATOM 0 HA3 GLY A 29 -8.161 -7.139 -1.550 1.00 0.62 H new ATOM 498 N VAL A 30 -8.102 -5.309 1.248 1.00 0.39 N ATOM 499 CA VAL A 30 -7.926 -5.312 2.698 1.00 0.39 C ATOM 500 C VAL A 30 -8.829 -4.241 3.330 1.00 0.42 C ATOM 501 O VAL A 30 -9.506 -3.498 2.621 1.00 0.36 O ATOM 502 CB VAL A 30 -6.450 -5.095 3.085 1.00 0.37 C ATOM 503 CG1 VAL A 30 -5.475 -6.078 2.447 1.00 0.41 C ATOM 504 CG2 VAL A 30 -5.938 -3.690 2.765 1.00 0.37 C ATOM 0 H VAL A 30 -8.230 -4.372 0.866 1.00 0.39 H new ATOM 0 HA VAL A 30 -8.217 -6.290 3.083 1.00 0.39 H new ATOM 0 HB VAL A 30 -6.470 -5.258 4.163 1.00 0.37 H new ATOM 0 HG11 VAL A 30 -4.461 -5.850 2.776 1.00 0.41 H new ATOM 0 HG12 VAL A 30 -5.734 -7.094 2.747 1.00 0.41 H new ATOM 0 HG13 VAL A 30 -5.532 -5.994 1.362 1.00 0.41 H new ATOM 0 HG21 VAL A 30 -4.893 -3.607 3.063 1.00 0.37 H new ATOM 0 HG22 VAL A 30 -6.026 -3.506 1.694 1.00 0.37 H new ATOM 0 HG23 VAL A 30 -6.530 -2.954 3.309 1.00 0.37 H new ATOM 514 N SER A 31 -8.840 -4.138 4.663 1.00 0.59 N ATOM 515 CA SER A 31 -9.595 -3.119 5.377 1.00 0.61 C ATOM 516 C SER A 31 -8.833 -1.788 5.413 1.00 0.61 C ATOM 517 O SER A 31 -7.613 -1.747 5.249 1.00 0.71 O ATOM 518 CB SER A 31 -9.881 -3.631 6.793 1.00 0.70 C ATOM 519 OG SER A 31 -8.662 -3.885 7.465 1.00 0.87 O ATOM 0 H SER A 31 -8.320 -4.766 5.275 1.00 0.59 H new ATOM 0 HA SER A 31 -10.535 -2.930 4.859 1.00 0.61 H new ATOM 0 HB2 SER A 31 -10.465 -2.895 7.345 1.00 0.70 H new ATOM 0 HB3 SER A 31 -10.478 -4.542 6.747 1.00 0.70 H new ATOM 0 HG SER A 31 -8.849 -4.210 8.370 1.00 0.87 H new ATOM 525 N ASN A 32 -9.545 -0.691 5.698 1.00 0.60 N ATOM 526 CA ASN A 32 -8.908 0.596 5.976 1.00 0.64 C ATOM 527 C ASN A 32 -7.896 0.446 7.118 1.00 0.65 C ATOM 528 O ASN A 32 -6.788 0.974 7.049 1.00 0.64 O ATOM 529 CB ASN A 32 -9.949 1.688 6.282 1.00 0.75 C ATOM 530 CG ASN A 32 -10.453 1.662 7.724 1.00 1.30 C ATOM 531 OD1 ASN A 32 -9.908 2.336 8.588 1.00 2.53 O ATOM 532 ND2 ASN A 32 -11.488 0.875 8.005 1.00 2.23 N ATOM 0 H ASN A 32 -10.564 -0.672 5.741 1.00 0.60 H new ATOM 0 HA ASN A 32 -8.372 0.914 5.082 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -9.511 2.665 6.076 1.00 0.75 H new ATOM 0 HB3 ASN A 32 -10.797 1.570 5.607 1.00 0.75 H new ATOM 0 HD21 ASN A 32 -11.845 0.823 8.959 1.00 2.23 H new ATOM 0 HD22 ASN A 32 -11.924 0.323 7.266 1.00 2.23 H new ATOM 539 N VAL A 33 -8.274 -0.314 8.150 1.00 0.69 N ATOM 540 CA VAL A 33 -7.404 -0.630 9.269 1.00 0.72 C ATOM 541 C VAL A 33 -6.149 -1.321 8.753 1.00 0.61 C ATOM 542 O VAL A 33 -5.053 -0.897 9.095 1.00 0.61 O ATOM 543 CB VAL A 33 -8.153 -1.496 10.297 1.00 0.82 C ATOM 544 CG1 VAL A 33 -7.200 -2.021 11.381 1.00 0.87 C ATOM 545 CG2 VAL A 33 -9.277 -0.687 10.957 1.00 0.94 C ATOM 0 H VAL A 33 -9.203 -0.728 8.226 1.00 0.69 H new ATOM 0 HA VAL A 33 -7.104 0.287 9.776 1.00 0.72 H new ATOM 0 HB VAL A 33 -8.579 -2.347 9.765 1.00 0.82 H new ATOM 0 HG11 VAL A 33 -7.758 -2.629 12.093 1.00 0.87 H new ATOM 0 HG12 VAL A 33 -6.421 -2.627 10.918 1.00 0.87 H new ATOM 0 HG13 VAL A 33 -6.743 -1.180 11.903 1.00 0.87 H new ATOM 0 HG21 VAL A 33 -9.798 -1.312 11.682 1.00 0.94 H new ATOM 0 HG22 VAL A 33 -8.852 0.179 11.464 1.00 0.94 H new ATOM 0 HG23 VAL A 33 -9.980 -0.352 10.195 1.00 0.94 H new ATOM 555 N ALA A 34 -6.291 -2.370 7.939 1.00 0.54 N ATOM 556 CA ALA A 34 -5.143 -3.082 7.396 1.00 0.47 C ATOM 557 C ALA A 34 -4.218 -2.140 6.621 1.00 0.40 C ATOM 558 O ALA A 34 -3.014 -2.140 6.864 1.00 0.42 O ATOM 559 CB ALA A 34 -5.611 -4.239 6.523 1.00 0.47 C ATOM 0 H ALA A 34 -7.194 -2.742 7.644 1.00 0.54 H new ATOM 0 HA ALA A 34 -4.565 -3.487 8.227 1.00 0.47 H new ATOM 0 HB1 ALA A 34 -4.745 -4.765 6.122 1.00 0.47 H new ATOM 0 HB2 ALA A 34 -6.209 -4.927 7.121 1.00 0.47 H new ATOM 0 HB3 ALA A 34 -6.215 -3.854 5.701 1.00 0.47 H new ATOM 565 N ILE A 35 -4.762 -1.310 5.718 1.00 0.39 N ATOM 566 CA ILE A 35 -3.955 -0.254 5.102 1.00 0.42 C ATOM 567 C ILE A 35 -3.235 0.556 6.185 1.00 0.50 C ATOM 568 O ILE A 35 -2.030 0.761 6.102 1.00 0.54 O ATOM 569 CB ILE A 35 -4.773 0.686 4.192 1.00 0.44 C ATOM 570 CG1 ILE A 35 -5.463 -0.015 3.012 1.00 0.41 C ATOM 571 CG2 ILE A 35 -3.877 1.810 3.645 1.00 0.49 C ATOM 572 CD1 ILE A 35 -4.506 -0.722 2.047 1.00 0.39 C ATOM 0 H ILE A 35 -5.732 -1.349 5.406 1.00 0.39 H new ATOM 0 HA ILE A 35 -3.227 -0.751 4.461 1.00 0.42 H new ATOM 0 HB ILE A 35 -5.563 1.085 4.828 1.00 0.44 H new ATOM 0 HG12 ILE A 35 -6.171 -0.746 3.403 1.00 0.41 H new ATOM 0 HG13 ILE A 35 -6.041 0.722 2.455 1.00 0.41 H new ATOM 0 HG21 ILE A 35 -4.466 2.466 3.004 1.00 0.49 H new ATOM 0 HG22 ILE A 35 -3.468 2.386 4.475 1.00 0.49 H new ATOM 0 HG23 ILE A 35 -3.061 1.376 3.067 1.00 0.49 H new ATOM 0 HD11 ILE A 35 -5.077 -1.189 1.245 1.00 0.39 H new ATOM 0 HD12 ILE A 35 -3.814 0.005 1.623 1.00 0.39 H new ATOM 0 HD13 ILE A 35 -3.945 -1.486 2.585 1.00 0.39 H new ATOM 584 N SER A 36 -3.959 1.034 7.199 1.00 0.59 N ATOM 585 CA SER A 36 -3.353 1.852 8.239 1.00 0.75 C ATOM 586 C SER A 36 -2.207 1.112 8.939 1.00 0.72 C ATOM 587 O SER A 36 -1.138 1.690 9.130 1.00 0.83 O ATOM 588 CB SER A 36 -4.412 2.358 9.229 1.00 0.95 C ATOM 589 OG SER A 36 -3.999 3.610 9.763 1.00 1.31 O ATOM 0 H SER A 36 -4.958 0.868 7.318 1.00 0.59 H new ATOM 0 HA SER A 36 -2.913 2.729 7.765 1.00 0.75 H new ATOM 0 HB2 SER A 36 -5.374 2.464 8.727 1.00 0.95 H new ATOM 0 HB3 SER A 36 -4.549 1.635 10.033 1.00 0.95 H new ATOM 0 HG SER A 36 -4.675 3.935 10.394 1.00 1.31 H new ATOM 595 N GLN A 37 -2.415 -0.160 9.292 1.00 0.65 N ATOM 596 CA GLN A 37 -1.392 -1.012 9.874 1.00 0.65 C ATOM 597 C GLN A 37 -0.173 -1.050 8.970 1.00 0.63 C ATOM 598 O GLN A 37 0.940 -0.824 9.441 1.00 0.74 O ATOM 599 CB GLN A 37 -1.893 -2.448 10.058 1.00 0.71 C ATOM 600 CG GLN A 37 -2.882 -2.612 11.214 1.00 0.79 C ATOM 601 CD GLN A 37 -2.586 -3.906 11.967 1.00 1.33 C ATOM 602 OE1 GLN A 37 -2.477 -4.969 11.359 1.00 2.68 O ATOM 603 NE2 GLN A 37 -2.397 -3.828 13.278 1.00 1.90 N ATOM 0 H GLN A 37 -3.315 -0.627 9.177 1.00 0.65 H new ATOM 0 HA GLN A 37 -1.138 -0.594 10.848 1.00 0.65 H new ATOM 0 HB2 GLN A 37 -2.369 -2.778 9.135 1.00 0.71 H new ATOM 0 HB3 GLN A 37 -1.038 -3.103 10.228 1.00 0.71 H new ATOM 0 HG2 GLN A 37 -2.808 -1.761 11.891 1.00 0.79 H new ATOM 0 HG3 GLN A 37 -3.903 -2.628 10.832 1.00 0.79 H new ATOM 0 HE21 GLN A 37 -2.494 -2.932 13.755 1.00 1.90 H new ATOM 0 HE22 GLN A 37 -2.154 -4.664 13.809 1.00 1.90 H new ATOM 612 N TRP A 38 -0.399 -1.346 7.687 1.00 0.53 N ATOM 613 CA TRP A 38 0.646 -1.354 6.683 1.00 0.58 C ATOM 614 C TRP A 38 1.420 -0.048 6.724 1.00 0.65 C ATOM 615 O TRP A 38 2.635 -0.069 6.872 1.00 0.76 O ATOM 616 CB TRP A 38 0.072 -1.653 5.299 1.00 0.53 C ATOM 617 CG TRP A 38 -0.451 -3.032 5.069 1.00 0.52 C ATOM 618 CD1 TRP A 38 -0.302 -4.129 5.848 1.00 0.59 C ATOM 619 CD2 TRP A 38 -1.141 -3.478 3.880 1.00 0.51 C ATOM 620 NE1 TRP A 38 -0.769 -5.235 5.165 1.00 0.59 N ATOM 621 CE2 TRP A 38 -1.271 -4.891 3.926 1.00 0.54 C ATOM 622 CE3 TRP A 38 -1.624 -2.813 2.741 1.00 0.51 C ATOM 623 CZ2 TRP A 38 -1.804 -5.617 2.852 1.00 0.56 C ATOM 624 CZ3 TRP A 38 -2.177 -3.520 1.665 1.00 0.53 C ATOM 625 CH2 TRP A 38 -2.255 -4.921 1.713 1.00 0.56 C ATOM 0 H TRP A 38 -1.321 -1.587 7.323 1.00 0.53 H new ATOM 0 HA TRP A 38 1.349 -2.156 6.906 1.00 0.58 H new ATOM 0 HB2 TRP A 38 -0.736 -0.947 5.107 1.00 0.53 H new ATOM 0 HB3 TRP A 38 0.849 -1.457 4.560 1.00 0.53 H new ATOM 0 HD1 TRP A 38 0.115 -4.138 6.844 1.00 0.59 H new ATOM 0 HE1 TRP A 38 -0.746 -6.187 5.530 1.00 0.59 H new ATOM 0 HE3 TRP A 38 -1.568 -1.735 2.694 1.00 0.51 H new ATOM 0 HZ2 TRP A 38 -1.868 -6.694 2.897 1.00 0.56 H new ATOM 0 HZ3 TRP A 38 -2.543 -2.988 0.799 1.00 0.53 H new ATOM 0 HH2 TRP A 38 -2.662 -5.467 0.875 1.00 0.56 H new ATOM 636 N GLU A 39 0.725 1.088 6.631 1.00 0.67 N ATOM 637 CA GLU A 39 1.381 2.379 6.692 1.00 0.82 C ATOM 638 C GLU A 39 2.226 2.525 7.969 1.00 0.89 C ATOM 639 O GLU A 39 3.400 2.871 7.891 1.00 1.28 O ATOM 640 CB GLU A 39 0.373 3.518 6.593 1.00 0.99 C ATOM 641 CG GLU A 39 -0.445 3.643 5.305 1.00 1.67 C ATOM 642 CD GLU A 39 -1.421 4.811 5.378 1.00 1.45 C ATOM 643 OE1 GLU A 39 -1.644 5.373 6.480 1.00 1.91 O ATOM 644 OE2 GLU A 39 -1.971 5.184 4.324 1.00 2.79 O ATOM 0 H GLU A 39 -0.287 1.132 6.514 1.00 0.67 H new ATOM 0 HA GLU A 39 2.051 2.437 5.834 1.00 0.82 H new ATOM 0 HB2 GLU A 39 -0.325 3.419 7.424 1.00 0.99 H new ATOM 0 HB3 GLU A 39 0.912 4.454 6.739 1.00 0.99 H new ATOM 0 HG2 GLU A 39 0.227 3.780 4.457 1.00 1.67 H new ATOM 0 HG3 GLU A 39 -0.994 2.718 5.130 1.00 1.67 H new ATOM 651 N ARG A 40 1.634 2.268 9.143 1.00 0.80 N ATOM 652 CA ARG A 40 2.324 2.400 10.427 1.00 0.93 C ATOM 653 C ARG A 40 3.516 1.438 10.524 1.00 1.21 C ATOM 654 O ARG A 40 4.495 1.755 11.196 1.00 1.87 O ATOM 655 CB ARG A 40 1.370 2.098 11.599 1.00 1.50 C ATOM 656 CG ARG A 40 0.706 3.295 12.296 1.00 1.47 C ATOM 657 CD ARG A 40 -0.387 3.978 11.473 1.00 2.31 C ATOM 658 NE ARG A 40 0.190 4.794 10.399 1.00 4.00 N ATOM 659 CZ ARG A 40 -0.461 5.201 9.304 1.00 5.54 C ATOM 660 NH1 ARG A 40 -1.735 4.885 9.067 1.00 5.88 N ATOM 661 NH2 ARG A 40 0.167 5.921 8.379 1.00 7.30 N ATOM 0 H ARG A 40 0.664 1.963 9.226 1.00 0.80 H new ATOM 0 HA ARG A 40 2.678 3.429 10.487 1.00 0.93 H new ATOM 0 HB2 ARG A 40 0.581 1.442 11.231 1.00 1.50 H new ATOM 0 HB3 ARG A 40 1.926 1.537 12.350 1.00 1.50 H new ATOM 0 HG2 ARG A 40 0.277 2.958 13.240 1.00 1.47 H new ATOM 0 HG3 ARG A 40 1.473 4.030 12.539 1.00 1.47 H new ATOM 0 HD2 ARG A 40 -1.049 3.225 11.046 1.00 2.31 H new ATOM 0 HD3 ARG A 40 -0.997 4.606 12.123 1.00 2.31 H new ATOM 0 HE ARG A 40 1.166 5.073 10.495 1.00 4.00 H new ATOM 0 HH11 ARG A 40 -2.251 4.312 9.734 1.00 5.88 H new ATOM 0 HH12 ARG A 40 -2.193 5.217 8.218 1.00 5.88 H new ATOM 0 HH21 ARG A 40 1.150 6.165 8.503 1.00 7.30 H new ATOM 0 HH22 ARG A 40 -0.334 6.229 7.546 1.00 7.30 H new ATOM 675 N SER A 41 3.400 0.254 9.919 1.00 1.13 N ATOM 676 CA SER A 41 4.262 -0.904 10.121 1.00 1.67 C ATOM 677 C SER A 41 3.847 -1.657 11.394 1.00 1.09 C ATOM 678 O SER A 41 4.691 -2.141 12.145 1.00 1.39 O ATOM 679 CB SER A 41 5.752 -0.535 10.098 1.00 2.75 C ATOM 680 OG SER A 41 6.529 -1.680 9.796 1.00 4.32 O ATOM 0 H SER A 41 2.662 0.071 9.239 1.00 1.13 H new ATOM 0 HA SER A 41 4.126 -1.583 9.279 1.00 1.67 H new ATOM 0 HB2 SER A 41 5.931 0.243 9.356 1.00 2.75 H new ATOM 0 HB3 SER A 41 6.049 -0.128 11.064 1.00 2.75 H new ATOM 0 HG SER A 41 6.320 -2.395 10.433 1.00 4.32 H new ATOM 686 N GLU A 42 2.537 -1.768 11.646 1.00 0.94 N ATOM 687 CA GLU A 42 2.021 -2.682 12.665 1.00 1.30 C ATOM 688 C GLU A 42 2.096 -4.105 12.103 1.00 1.26 C ATOM 689 O GLU A 42 2.566 -5.033 12.757 1.00 1.64 O ATOM 690 CB GLU A 42 0.575 -2.329 13.027 1.00 1.79 C ATOM 691 CG GLU A 42 0.425 -0.948 13.672 1.00 2.10 C ATOM 692 CD GLU A 42 -1.037 -0.528 13.738 1.00 2.41 C ATOM 693 OE1 GLU A 42 -1.846 -1.368 14.194 1.00 2.62 O ATOM 694 OE2 GLU A 42 -1.330 0.599 13.284 1.00 3.36 O ATOM 0 H GLU A 42 1.818 -1.235 11.157 1.00 0.94 H new ATOM 0 HA GLU A 42 2.617 -2.601 13.574 1.00 1.30 H new ATOM 0 HB2 GLU A 42 -0.037 -2.368 12.126 1.00 1.79 H new ATOM 0 HB3 GLU A 42 0.185 -3.084 13.710 1.00 1.79 H new ATOM 0 HG2 GLU A 42 0.847 -0.965 14.677 1.00 2.10 H new ATOM 0 HG3 GLU A 42 0.992 -0.213 13.101 1.00 2.10 H new ATOM 701 N THR A 43 1.637 -4.245 10.861 1.00 1.04 N ATOM 702 CA THR A 43 1.940 -5.340 9.958 1.00 0.95 C ATOM 703 C THR A 43 2.424 -4.665 8.671 1.00 0.94 C ATOM 704 O THR A 43 2.360 -3.440 8.590 1.00 0.99 O ATOM 705 CB THR A 43 0.682 -6.202 9.745 1.00 0.96 C ATOM 706 OG1 THR A 43 -0.435 -5.412 9.380 1.00 1.00 O ATOM 707 CG2 THR A 43 0.337 -6.990 11.013 1.00 1.17 C ATOM 0 H THR A 43 1.011 -3.558 10.441 1.00 1.04 H new ATOM 0 HA THR A 43 2.701 -6.021 10.340 1.00 0.95 H new ATOM 0 HB THR A 43 0.908 -6.894 8.933 1.00 0.96 H new ATOM 0 HG1 THR A 43 -1.049 -5.343 10.140 1.00 1.00 H new ATOM 0 HG21 THR A 43 -0.555 -7.591 10.837 1.00 1.17 H new ATOM 0 HG22 THR A 43 1.169 -7.644 11.273 1.00 1.17 H new ATOM 0 HG23 THR A 43 0.151 -6.296 11.833 1.00 1.17 H new ATOM 715 N GLU A 44 2.887 -5.425 7.674 1.00 1.03 N ATOM 716 CA GLU A 44 3.198 -4.923 6.340 1.00 1.17 C ATOM 717 C GLU A 44 2.737 -5.975 5.323 1.00 0.85 C ATOM 718 O GLU A 44 2.518 -7.126 5.707 1.00 0.92 O ATOM 719 CB GLU A 44 4.695 -4.568 6.218 1.00 1.79 C ATOM 720 CG GLU A 44 4.955 -3.106 6.632 1.00 3.32 C ATOM 721 CD GLU A 44 6.257 -2.536 6.074 1.00 3.77 C ATOM 722 OE1 GLU A 44 7.185 -3.341 5.849 1.00 3.71 O ATOM 723 OE2 GLU A 44 6.294 -1.305 5.845 1.00 4.89 O ATOM 0 H GLU A 44 3.058 -6.425 7.778 1.00 1.03 H new ATOM 0 HA GLU A 44 2.667 -3.992 6.139 1.00 1.17 H new ATOM 0 HB2 GLU A 44 5.283 -5.237 6.846 1.00 1.79 H new ATOM 0 HB3 GLU A 44 5.026 -4.723 5.191 1.00 1.79 H new ATOM 0 HG2 GLU A 44 4.123 -2.488 6.294 1.00 3.32 H new ATOM 0 HG3 GLU A 44 4.977 -3.044 7.720 1.00 3.32 H new ATOM 730 N PRO A 45 2.517 -5.585 4.058 1.00 0.71 N ATOM 731 CA PRO A 45 1.968 -6.455 3.025 1.00 0.63 C ATOM 732 C PRO A 45 2.898 -7.616 2.671 1.00 0.63 C ATOM 733 O PRO A 45 4.121 -7.489 2.711 1.00 0.77 O ATOM 734 CB PRO A 45 1.767 -5.560 1.800 1.00 0.62 C ATOM 735 CG PRO A 45 2.777 -4.433 2.029 1.00 0.67 C ATOM 736 CD PRO A 45 2.709 -4.243 3.534 1.00 0.78 C ATOM 0 HA PRO A 45 1.043 -6.913 3.376 1.00 0.63 H new ATOM 0 HB2 PRO A 45 1.964 -6.096 0.872 1.00 0.62 H new ATOM 0 HB3 PRO A 45 0.747 -5.182 1.739 1.00 0.62 H new ATOM 0 HG2 PRO A 45 3.778 -4.710 1.698 1.00 0.67 H new ATOM 0 HG3 PRO A 45 2.503 -3.525 1.491 1.00 0.67 H new ATOM 0 HD2 PRO A 45 3.624 -3.793 3.920 1.00 0.78 H new ATOM 0 HD3 PRO A 45 1.887 -3.585 3.815 1.00 0.78 H new ATOM 744 N ASN A 46 2.288 -8.729 2.262 1.00 0.62 N ATOM 745 CA ASN A 46 2.928 -9.932 1.740 1.00 0.63 C ATOM 746 C ASN A 46 2.624 -10.079 0.251 1.00 0.58 C ATOM 747 O ASN A 46 1.860 -9.297 -0.295 1.00 0.55 O ATOM 748 CB ASN A 46 2.384 -11.146 2.504 1.00 0.84 C ATOM 749 CG ASN A 46 0.878 -11.234 2.272 1.00 1.18 C ATOM 750 OD1 ASN A 46 0.120 -10.438 2.819 1.00 1.99 O ATOM 751 ND2 ASN A 46 0.446 -12.116 1.385 1.00 1.58 N ATOM 0 H ASN A 46 1.272 -8.818 2.289 1.00 0.62 H new ATOM 0 HA ASN A 46 4.008 -9.863 1.870 1.00 0.63 H new ATOM 0 HB2 ASN A 46 2.873 -12.058 2.162 1.00 0.84 H new ATOM 0 HB3 ASN A 46 2.598 -11.050 3.569 1.00 0.84 H new ATOM 0 HD21 ASN A 46 -0.543 -12.148 1.138 1.00 1.58 H new ATOM 0 HD22 ASN A 46 1.102 -12.764 0.949 1.00 1.58 H new ATOM 758 N GLY A 47 3.238 -11.072 -0.398 1.00 0.67 N ATOM 759 CA GLY A 47 3.419 -11.171 -1.843 1.00 0.61 C ATOM 760 C GLY A 47 2.257 -10.662 -2.696 1.00 0.52 C ATOM 761 O GLY A 47 2.351 -9.605 -3.321 1.00 0.51 O ATOM 0 H GLY A 47 3.641 -11.867 0.098 1.00 0.67 H new ATOM 0 HA2 GLY A 47 4.316 -10.616 -2.117 1.00 0.61 H new ATOM 0 HA3 GLY A 47 3.601 -12.215 -2.097 1.00 0.61 H new ATOM 765 N GLU A 48 1.169 -11.424 -2.775 1.00 0.60 N ATOM 766 CA GLU A 48 0.065 -11.080 -3.662 1.00 0.74 C ATOM 767 C GLU A 48 -0.545 -9.727 -3.273 1.00 0.63 C ATOM 768 O GLU A 48 -0.853 -8.919 -4.145 1.00 0.66 O ATOM 769 CB GLU A 48 -0.939 -12.241 -3.787 1.00 1.18 C ATOM 770 CG GLU A 48 -1.834 -12.489 -2.565 1.00 1.43 C ATOM 771 CD GLU A 48 -1.051 -12.459 -1.270 1.00 2.57 C ATOM 772 OE1 GLU A 48 -0.049 -13.201 -1.172 1.00 3.79 O ATOM 773 OE2 GLU A 48 -1.368 -11.568 -0.452 1.00 3.33 O ATOM 0 H GLU A 48 1.030 -12.280 -2.237 1.00 0.60 H new ATOM 0 HA GLU A 48 0.444 -10.940 -4.674 1.00 0.74 H new ATOM 0 HB2 GLU A 48 -1.579 -12.051 -4.649 1.00 1.18 H new ATOM 0 HB3 GLU A 48 -0.383 -13.155 -3.998 1.00 1.18 H new ATOM 0 HG2 GLU A 48 -2.618 -11.733 -2.531 1.00 1.43 H new ATOM 0 HG3 GLU A 48 -2.327 -13.456 -2.668 1.00 1.43 H new ATOM 780 N ASN A 49 -0.656 -9.438 -1.974 1.00 0.60 N ATOM 781 CA ASN A 49 -1.102 -8.138 -1.486 1.00 0.55 C ATOM 782 C ASN A 49 -0.152 -7.021 -1.910 1.00 0.46 C ATOM 783 O ASN A 49 -0.604 -5.928 -2.226 1.00 0.53 O ATOM 784 CB ASN A 49 -1.278 -8.139 0.039 1.00 0.61 C ATOM 785 CG ASN A 49 -2.702 -8.527 0.430 1.00 1.13 C ATOM 786 OD1 ASN A 49 -3.389 -7.804 1.140 1.00 2.09 O ATOM 787 ND2 ASN A 49 -3.180 -9.656 -0.063 1.00 0.87 N ATOM 0 H ASN A 49 -0.438 -10.103 -1.232 1.00 0.60 H new ATOM 0 HA ASN A 49 -2.074 -7.947 -1.941 1.00 0.55 H new ATOM 0 HB2 ASN A 49 -0.572 -8.837 0.489 1.00 0.61 H new ATOM 0 HB3 ASN A 49 -1.046 -7.150 0.435 1.00 0.61 H new ATOM 0 HD21 ASN A 49 -4.137 -9.939 0.146 1.00 0.87 H new ATOM 0 HD22 ASN A 49 -2.592 -10.245 -0.653 1.00 0.87 H new ATOM 794 N LEU A 50 1.154 -7.280 -1.920 1.00 0.42 N ATOM 795 CA LEU A 50 2.194 -6.366 -2.373 1.00 0.38 C ATOM 796 C LEU A 50 1.968 -6.087 -3.865 1.00 0.38 C ATOM 797 O LEU A 50 1.967 -4.932 -4.287 1.00 0.38 O ATOM 798 CB LEU A 50 3.575 -6.989 -2.061 1.00 0.40 C ATOM 799 CG LEU A 50 4.792 -6.048 -2.070 1.00 0.50 C ATOM 800 CD1 LEU A 50 4.949 -5.242 -3.359 1.00 1.30 C ATOM 801 CD2 LEU A 50 4.808 -5.110 -0.863 1.00 1.59 C ATOM 0 H LEU A 50 1.530 -8.172 -1.598 1.00 0.42 H new ATOM 0 HA LEU A 50 2.158 -5.408 -1.854 1.00 0.38 H new ATOM 0 HB2 LEU A 50 3.519 -7.459 -1.079 1.00 0.40 H new ATOM 0 HB3 LEU A 50 3.758 -7.784 -2.784 1.00 0.40 H new ATOM 0 HG LEU A 50 5.650 -6.718 -2.009 1.00 0.50 H new ATOM 0 HD11 LEU A 50 5.830 -4.604 -3.284 1.00 1.30 H new ATOM 0 HD12 LEU A 50 5.065 -5.923 -4.202 1.00 1.30 H new ATOM 0 HD13 LEU A 50 4.065 -4.623 -3.511 1.00 1.30 H new ATOM 0 HD21 LEU A 50 5.686 -4.466 -0.914 1.00 1.59 H new ATOM 0 HD22 LEU A 50 3.907 -4.497 -0.867 1.00 1.59 H new ATOM 0 HD23 LEU A 50 4.843 -5.698 0.054 1.00 1.59 H new ATOM 813 N LEU A 51 1.721 -7.124 -4.671 1.00 0.43 N ATOM 814 CA LEU A 51 1.362 -6.933 -6.075 1.00 0.52 C ATOM 815 C LEU A 51 0.066 -6.115 -6.204 1.00 0.52 C ATOM 816 O LEU A 51 -0.015 -5.179 -6.999 1.00 0.58 O ATOM 817 CB LEU A 51 1.244 -8.278 -6.812 1.00 0.66 C ATOM 818 CG LEU A 51 2.583 -8.794 -7.369 1.00 0.82 C ATOM 819 CD1 LEU A 51 3.555 -9.246 -6.273 1.00 2.23 C ATOM 820 CD2 LEU A 51 2.318 -9.977 -8.307 1.00 1.65 C ATOM 0 H LEU A 51 1.763 -8.099 -4.375 1.00 0.43 H new ATOM 0 HA LEU A 51 2.165 -6.369 -6.549 1.00 0.52 H new ATOM 0 HB2 LEU A 51 0.833 -9.022 -6.130 1.00 0.66 H new ATOM 0 HB3 LEU A 51 0.535 -8.172 -7.633 1.00 0.66 H new ATOM 0 HG LEU A 51 3.048 -7.962 -7.898 1.00 0.82 H new ATOM 0 HD11 LEU A 51 4.480 -9.599 -6.730 1.00 2.23 H new ATOM 0 HD12 LEU A 51 3.774 -8.407 -5.612 1.00 2.23 H new ATOM 0 HD13 LEU A 51 3.104 -10.054 -5.697 1.00 2.23 H new ATOM 0 HD21 LEU A 51 3.264 -10.346 -8.704 1.00 1.65 H new ATOM 0 HD22 LEU A 51 1.821 -10.775 -7.755 1.00 1.65 H new ATOM 0 HD23 LEU A 51 1.681 -9.653 -9.130 1.00 1.65 H new ATOM 832 N ALA A 52 -0.965 -6.462 -5.430 1.00 0.51 N ATOM 833 CA ALA A 52 -2.244 -5.767 -5.464 1.00 0.56 C ATOM 834 C ALA A 52 -2.064 -4.294 -5.075 1.00 0.50 C ATOM 835 O ALA A 52 -2.641 -3.406 -5.699 1.00 0.53 O ATOM 836 CB ALA A 52 -3.252 -6.498 -4.577 1.00 0.63 C ATOM 0 H ALA A 52 -0.932 -7.233 -4.764 1.00 0.51 H new ATOM 0 HA ALA A 52 -2.642 -5.773 -6.479 1.00 0.56 H new ATOM 0 HB1 ALA A 52 -4.208 -5.975 -4.605 1.00 0.63 H new ATOM 0 HB2 ALA A 52 -3.385 -7.517 -4.941 1.00 0.63 H new ATOM 0 HB3 ALA A 52 -2.883 -6.524 -3.552 1.00 0.63 H new ATOM 842 N LEU A 53 -1.227 -4.028 -4.074 1.00 0.46 N ATOM 843 CA LEU A 53 -0.800 -2.695 -3.686 1.00 0.46 C ATOM 844 C LEU A 53 -0.133 -2.000 -4.862 1.00 0.45 C ATOM 845 O LEU A 53 -0.525 -0.897 -5.228 1.00 0.51 O ATOM 846 CB LEU A 53 0.183 -2.782 -2.513 1.00 0.42 C ATOM 847 CG LEU A 53 -0.462 -2.623 -1.143 1.00 0.56 C ATOM 848 CD1 LEU A 53 0.595 -3.067 -0.136 1.00 1.31 C ATOM 849 CD2 LEU A 53 -0.842 -1.162 -0.863 1.00 1.86 C ATOM 0 H LEU A 53 -0.817 -4.761 -3.495 1.00 0.46 H new ATOM 0 HA LEU A 53 -1.674 -2.120 -3.380 1.00 0.46 H new ATOM 0 HB2 LEU A 53 0.693 -3.744 -2.552 1.00 0.42 H new ATOM 0 HB3 LEU A 53 0.945 -2.012 -2.635 1.00 0.42 H new ATOM 0 HG LEU A 53 -1.379 -3.210 -1.082 1.00 0.56 H new ATOM 0 HD11 LEU A 53 0.195 -2.978 0.874 1.00 1.31 H new ATOM 0 HD12 LEU A 53 0.867 -4.105 -0.328 1.00 1.31 H new ATOM 0 HD13 LEU A 53 1.478 -2.436 -0.234 1.00 1.31 H new ATOM 0 HD21 LEU A 53 -1.300 -1.088 0.124 1.00 1.86 H new ATOM 0 HD22 LEU A 53 0.053 -0.541 -0.896 1.00 1.86 H new ATOM 0 HD23 LEU A 53 -1.550 -0.819 -1.618 1.00 1.86 H new ATOM 861 N SER A 54 0.896 -2.615 -5.444 1.00 0.43 N ATOM 862 CA SER A 54 1.698 -1.948 -6.450 1.00 0.48 C ATOM 863 C SER A 54 0.835 -1.553 -7.649 1.00 0.59 C ATOM 864 O SER A 54 0.875 -0.400 -8.080 1.00 0.61 O ATOM 865 CB SER A 54 2.926 -2.788 -6.798 1.00 0.61 C ATOM 866 OG SER A 54 2.575 -3.993 -7.442 1.00 1.56 O ATOM 0 H SER A 54 1.187 -3.569 -5.233 1.00 0.43 H new ATOM 0 HA SER A 54 2.090 -1.011 -6.054 1.00 0.48 H new ATOM 0 HB2 SER A 54 3.589 -2.212 -7.443 1.00 0.61 H new ATOM 0 HB3 SER A 54 3.482 -3.012 -5.888 1.00 0.61 H new ATOM 0 HG SER A 54 1.667 -4.252 -7.179 1.00 1.56 H new ATOM 872 N LYS A 55 -0.020 -2.460 -8.136 1.00 0.69 N ATOM 873 CA LYS A 55 -0.990 -2.077 -9.156 1.00 0.80 C ATOM 874 C LYS A 55 -1.944 -1.000 -8.620 1.00 0.71 C ATOM 875 O LYS A 55 -2.157 0.007 -9.301 1.00 0.75 O ATOM 876 CB LYS A 55 -1.680 -3.289 -9.814 1.00 1.11 C ATOM 877 CG LYS A 55 -2.517 -4.165 -8.873 1.00 1.31 C ATOM 878 CD LYS A 55 -3.994 -3.751 -8.732 1.00 2.65 C ATOM 879 CE LYS A 55 -4.924 -4.509 -9.689 1.00 3.70 C ATOM 880 NZ LYS A 55 -4.584 -4.283 -11.108 1.00 4.52 N ATOM 0 H LYS A 55 -0.058 -3.438 -7.847 1.00 0.69 H new ATOM 0 HA LYS A 55 -0.452 -1.615 -9.984 1.00 0.80 H new ATOM 0 HB2 LYS A 55 -2.325 -2.927 -10.615 1.00 1.11 H new ATOM 0 HB3 LYS A 55 -0.916 -3.912 -10.278 1.00 1.11 H new ATOM 0 HG2 LYS A 55 -2.477 -5.194 -9.230 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -2.057 -4.152 -7.885 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -4.318 -3.925 -7.706 1.00 2.65 H new ATOM 0 HD3 LYS A 55 -4.085 -2.681 -8.918 1.00 2.65 H new ATOM 0 HE2 LYS A 55 -4.871 -5.576 -9.472 1.00 3.70 H new ATOM 0 HE3 LYS A 55 -5.954 -4.198 -9.512 1.00 3.70 H new ATOM 0 HZ1 LYS A 55 -5.262 -4.789 -11.712 1.00 4.52 H new ATOM 0 HZ2 LYS A 55 -4.627 -3.265 -11.317 1.00 4.52 H new ATOM 0 HZ3 LYS A 55 -3.623 -4.635 -11.295 1.00 4.52 H new ATOM 894 N ALA A 56 -2.492 -1.158 -7.404 1.00 0.67 N ATOM 895 CA ALA A 56 -3.391 -0.154 -6.837 1.00 0.63 C ATOM 896 C ALA A 56 -2.773 1.239 -6.734 1.00 0.58 C ATOM 897 O ALA A 56 -3.478 2.246 -6.798 1.00 0.59 O ATOM 898 CB ALA A 56 -3.909 -0.613 -5.477 1.00 0.64 C ATOM 0 H ALA A 56 -2.327 -1.966 -6.803 1.00 0.67 H new ATOM 0 HA ALA A 56 -4.223 -0.062 -7.535 1.00 0.63 H new ATOM 0 HB1 ALA A 56 -4.577 0.145 -5.067 1.00 0.64 H new ATOM 0 HB2 ALA A 56 -4.452 -1.551 -5.592 1.00 0.64 H new ATOM 0 HB3 ALA A 56 -3.069 -0.761 -4.799 1.00 0.64 H new ATOM 904 N LEU A 57 -1.454 1.280 -6.594 1.00 0.65 N ATOM 905 CA LEU A 57 -0.648 2.485 -6.470 1.00 0.61 C ATOM 906 C LEU A 57 0.027 2.886 -7.789 1.00 0.68 C ATOM 907 O LEU A 57 0.759 3.876 -7.808 1.00 0.76 O ATOM 908 CB LEU A 57 0.405 2.282 -5.372 1.00 0.60 C ATOM 909 CG LEU A 57 -0.203 2.050 -3.978 1.00 0.61 C ATOM 910 CD1 LEU A 57 0.899 1.538 -3.050 1.00 0.92 C ATOM 911 CD2 LEU A 57 -0.821 3.324 -3.390 1.00 0.77 C ATOM 0 H LEU A 57 -0.891 0.430 -6.562 1.00 0.65 H new ATOM 0 HA LEU A 57 -1.317 3.303 -6.202 1.00 0.61 H new ATOM 0 HB2 LEU A 57 1.032 1.429 -5.633 1.00 0.60 H new ATOM 0 HB3 LEU A 57 1.055 3.156 -5.336 1.00 0.60 H new ATOM 0 HG LEU A 57 -1.007 1.320 -4.073 1.00 0.61 H new ATOM 0 HD11 LEU A 57 0.487 1.367 -2.055 1.00 0.92 H new ATOM 0 HD12 LEU A 57 1.300 0.603 -3.442 1.00 0.92 H new ATOM 0 HD13 LEU A 57 1.697 2.278 -2.990 1.00 0.92 H new ATOM 0 HD21 LEU A 57 -1.236 3.106 -2.406 1.00 0.77 H new ATOM 0 HD22 LEU A 57 -0.053 4.092 -3.298 1.00 0.77 H new ATOM 0 HD23 LEU A 57 -1.614 3.681 -4.047 1.00 0.77 H new ATOM 923 N GLN A 58 -0.197 2.145 -8.880 1.00 0.79 N ATOM 924 CA GLN A 58 0.423 2.352 -10.183 1.00 0.95 C ATOM 925 C GLN A 58 1.953 2.332 -10.084 1.00 0.95 C ATOM 926 O GLN A 58 2.632 3.336 -10.317 1.00 1.12 O ATOM 927 CB GLN A 58 -0.116 3.611 -10.884 1.00 1.13 C ATOM 928 CG GLN A 58 -1.603 3.506 -11.251 1.00 1.43 C ATOM 929 CD GLN A 58 -2.526 3.741 -10.061 1.00 1.46 C ATOM 930 OE1 GLN A 58 -2.786 4.880 -9.693 1.00 2.24 O ATOM 931 NE2 GLN A 58 -3.028 2.678 -9.446 1.00 2.75 N ATOM 0 H GLN A 58 -0.842 1.355 -8.874 1.00 0.79 H new ATOM 0 HA GLN A 58 0.142 1.513 -10.819 1.00 0.95 H new ATOM 0 HB2 GLN A 58 0.032 4.473 -10.233 1.00 1.13 H new ATOM 0 HB3 GLN A 58 0.464 3.792 -11.789 1.00 1.13 H new ATOM 0 HG2 GLN A 58 -1.832 4.233 -12.031 1.00 1.43 H new ATOM 0 HG3 GLN A 58 -1.800 2.518 -11.668 1.00 1.43 H new ATOM 0 HE21 GLN A 58 -2.794 1.741 -9.774 1.00 2.75 H new ATOM 0 HE22 GLN A 58 -3.648 2.798 -8.645 1.00 2.75 H new ATOM 940 N CYS A 59 2.498 1.164 -9.751 1.00 0.82 N ATOM 941 CA CYS A 59 3.923 0.874 -9.780 1.00 0.83 C ATOM 942 C CYS A 59 4.118 -0.643 -9.819 1.00 0.69 C ATOM 943 O CYS A 59 3.153 -1.397 -9.718 1.00 0.61 O ATOM 944 CB CYS A 59 4.635 1.485 -8.569 1.00 0.92 C ATOM 945 SG CYS A 59 4.025 0.714 -7.053 1.00 0.72 S ATOM 0 H CYS A 59 1.938 0.369 -9.444 1.00 0.82 H new ATOM 0 HA CYS A 59 4.363 1.321 -10.672 1.00 0.83 H new ATOM 0 HB2 CYS A 59 5.712 1.338 -8.656 1.00 0.92 H new ATOM 0 HB3 CYS A 59 4.461 2.561 -8.537 1.00 0.92 H new ATOM 0 HG CYS A 59 4.837 0.981 -6.073 1.00 0.72 H new ATOM 951 N SER A 60 5.361 -1.090 -9.997 1.00 0.76 N ATOM 952 CA SER A 60 5.771 -2.484 -9.988 1.00 0.73 C ATOM 953 C SER A 60 6.005 -2.946 -8.542 1.00 0.66 C ATOM 954 O SER A 60 6.249 -2.116 -7.670 1.00 0.71 O ATOM 955 CB SER A 60 7.049 -2.540 -10.829 1.00 0.93 C ATOM 956 OG SER A 60 7.863 -1.434 -10.484 1.00 1.05 O ATOM 0 H SER A 60 6.143 -0.455 -10.159 1.00 0.76 H new ATOM 0 HA SER A 60 5.015 -3.151 -10.402 1.00 0.73 H new ATOM 0 HB2 SER A 60 7.581 -3.474 -10.647 1.00 0.93 H new ATOM 0 HB3 SER A 60 6.805 -2.514 -11.891 1.00 0.93 H new ATOM 0 HG SER A 60 8.767 -1.747 -10.270 1.00 1.05 H new ATOM 962 N PRO A 61 5.921 -4.249 -8.232 1.00 0.62 N ATOM 963 CA PRO A 61 6.097 -4.738 -6.869 1.00 0.59 C ATOM 964 C PRO A 61 7.442 -4.309 -6.274 1.00 0.64 C ATOM 965 O PRO A 61 7.498 -3.833 -5.138 1.00 0.67 O ATOM 966 CB PRO A 61 5.930 -6.260 -6.946 1.00 0.65 C ATOM 967 CG PRO A 61 6.179 -6.593 -8.419 1.00 0.69 C ATOM 968 CD PRO A 61 5.674 -5.349 -9.149 1.00 0.67 C ATOM 0 HA PRO A 61 5.360 -4.309 -6.191 1.00 0.59 H new ATOM 0 HB2 PRO A 61 6.641 -6.772 -6.297 1.00 0.65 H new ATOM 0 HB3 PRO A 61 4.933 -6.567 -6.632 1.00 0.65 H new ATOM 0 HG2 PRO A 61 7.235 -6.775 -8.618 1.00 0.69 H new ATOM 0 HG3 PRO A 61 5.638 -7.488 -8.727 1.00 0.69 H new ATOM 0 HD2 PRO A 61 6.201 -5.203 -10.092 1.00 0.67 H new ATOM 0 HD3 PRO A 61 4.614 -5.434 -9.387 1.00 0.67 H new ATOM 976 N ASP A 62 8.520 -4.427 -7.055 1.00 0.76 N ATOM 977 CA ASP A 62 9.860 -4.020 -6.647 1.00 1.01 C ATOM 978 C ASP A 62 9.881 -2.561 -6.179 1.00 0.89 C ATOM 979 O ASP A 62 10.671 -2.177 -5.322 1.00 0.99 O ATOM 980 CB ASP A 62 10.849 -4.225 -7.801 1.00 1.39 C ATOM 981 CG ASP A 62 10.771 -3.070 -8.783 1.00 1.60 C ATOM 982 OD1 ASP A 62 9.676 -2.919 -9.364 1.00 2.23 O ATOM 983 OD2 ASP A 62 11.763 -2.316 -8.870 1.00 2.52 O ATOM 0 H ASP A 62 8.482 -4.813 -7.998 1.00 0.76 H new ATOM 0 HA ASP A 62 10.161 -4.644 -5.806 1.00 1.01 H new ATOM 0 HB2 ASP A 62 11.862 -4.308 -7.408 1.00 1.39 H new ATOM 0 HB3 ASP A 62 10.629 -5.161 -8.314 1.00 1.39 H new ATOM 988 N TYR A 63 9.000 -1.717 -6.704 1.00 0.85 N ATOM 989 CA TYR A 63 8.990 -0.324 -6.316 1.00 0.85 C ATOM 990 C TYR A 63 8.673 -0.153 -4.831 1.00 0.86 C ATOM 991 O TYR A 63 9.015 0.867 -4.225 1.00 1.26 O ATOM 992 CB TYR A 63 7.980 0.404 -7.218 1.00 0.96 C ATOM 993 CG TYR A 63 7.834 1.896 -7.039 1.00 1.16 C ATOM 994 CD1 TYR A 63 7.110 2.399 -5.944 1.00 1.83 C ATOM 995 CD2 TYR A 63 8.247 2.781 -8.050 1.00 2.57 C ATOM 996 CE1 TYR A 63 7.060 3.777 -5.717 1.00 1.86 C ATOM 997 CE2 TYR A 63 8.270 4.157 -7.786 1.00 2.90 C ATOM 998 CZ TYR A 63 7.794 4.626 -6.553 1.00 1.83 C ATOM 999 OH TYR A 63 7.872 5.949 -6.260 1.00 2.26 O ATOM 0 H TYR A 63 8.293 -1.976 -7.392 1.00 0.85 H new ATOM 0 HA TYR A 63 9.980 0.112 -6.451 1.00 0.85 H new ATOM 0 HB2 TYR A 63 8.258 0.215 -8.255 1.00 0.96 H new ATOM 0 HB3 TYR A 63 7.002 -0.051 -7.063 1.00 0.96 H new ATOM 0 HD1 TYR A 63 6.594 1.722 -5.280 1.00 1.83 H new ATOM 0 HD2 TYR A 63 8.543 2.405 -9.018 1.00 2.57 H new ATOM 0 HE1 TYR A 63 6.465 4.180 -4.910 1.00 1.86 H new ATOM 0 HE2 TYR A 63 8.650 4.848 -8.524 1.00 2.90 H new ATOM 0 HH TYR A 63 8.794 6.177 -6.019 1.00 2.26 H new ATOM 1009 N LEU A 64 7.946 -1.098 -4.252 1.00 0.74 N ATOM 1010 CA LEU A 64 7.695 -1.145 -2.825 1.00 0.84 C ATOM 1011 C LEU A 64 8.680 -2.088 -2.149 1.00 0.99 C ATOM 1012 O LEU A 64 9.362 -1.696 -1.207 1.00 1.19 O ATOM 1013 CB LEU A 64 6.212 -1.426 -2.608 1.00 0.93 C ATOM 1014 CG LEU A 64 5.429 -0.276 -3.277 1.00 0.88 C ATOM 1015 CD1 LEU A 64 3.989 -0.723 -3.535 1.00 1.24 C ATOM 1016 CD2 LEU A 64 5.416 0.995 -2.422 1.00 1.28 C ATOM 0 H LEU A 64 7.510 -1.861 -4.769 1.00 0.74 H new ATOM 0 HA LEU A 64 7.883 -0.191 -2.333 1.00 0.84 H new ATOM 0 HB2 LEU A 64 5.934 -2.386 -3.044 1.00 0.93 H new ATOM 0 HB3 LEU A 64 5.982 -1.481 -1.544 1.00 0.93 H new ATOM 0 HG LEU A 64 5.933 -0.040 -4.214 1.00 0.88 H new ATOM 0 HD11 LEU A 64 3.435 0.088 -4.007 1.00 1.24 H new ATOM 0 HD12 LEU A 64 3.990 -1.592 -4.192 1.00 1.24 H new ATOM 0 HD13 LEU A 64 3.514 -0.984 -2.589 1.00 1.24 H new ATOM 0 HD21 LEU A 64 4.853 1.774 -2.936 1.00 1.28 H new ATOM 0 HD22 LEU A 64 4.947 0.782 -1.461 1.00 1.28 H new ATOM 0 HD23 LEU A 64 6.439 1.334 -2.259 1.00 1.28 H new ATOM 1028 N LEU A 65 8.768 -3.318 -2.658 1.00 1.17 N ATOM 1029 CA LEU A 65 9.563 -4.375 -2.055 1.00 1.47 C ATOM 1030 C LEU A 65 11.059 -4.039 -2.047 1.00 1.64 C ATOM 1031 O LEU A 65 11.744 -4.366 -1.082 1.00 2.00 O ATOM 1032 CB LEU A 65 9.260 -5.697 -2.773 1.00 1.85 C ATOM 1033 CG LEU A 65 9.942 -6.931 -2.160 1.00 1.73 C ATOM 1034 CD1 LEU A 65 9.543 -7.154 -0.696 1.00 3.64 C ATOM 1035 CD2 LEU A 65 9.540 -8.163 -2.978 1.00 2.13 C ATOM 0 H LEU A 65 8.283 -3.605 -3.508 1.00 1.17 H new ATOM 0 HA LEU A 65 9.286 -4.476 -1.006 1.00 1.47 H new ATOM 0 HB2 LEU A 65 8.182 -5.857 -2.772 1.00 1.85 H new ATOM 0 HB3 LEU A 65 9.568 -5.608 -3.815 1.00 1.85 H new ATOM 0 HG LEU A 65 11.019 -6.767 -2.185 1.00 1.73 H new ATOM 0 HD11 LEU A 65 10.052 -8.038 -0.311 1.00 3.64 H new ATOM 0 HD12 LEU A 65 9.828 -6.284 -0.105 1.00 3.64 H new ATOM 0 HD13 LEU A 65 8.465 -7.299 -0.631 1.00 3.64 H new ATOM 0 HD21 LEU A 65 10.015 -9.050 -2.558 1.00 2.13 H new ATOM 0 HD22 LEU A 65 8.457 -8.282 -2.948 1.00 2.13 H new ATOM 0 HD23 LEU A 65 9.862 -8.034 -4.011 1.00 2.13 H new ATOM 1047 N LYS A 66 11.574 -3.395 -3.103 1.00 1.59 N ATOM 1048 CA LYS A 66 12.960 -2.937 -3.150 1.00 1.90 C ATOM 1049 C LYS A 66 13.002 -1.468 -2.732 1.00 1.76 C ATOM 1050 O LYS A 66 13.935 -1.039 -2.059 1.00 2.23 O ATOM 1051 CB LYS A 66 13.593 -3.187 -4.543 1.00 2.47 C ATOM 1052 CG LYS A 66 13.861 -1.910 -5.361 1.00 3.15 C ATOM 1053 CD LYS A 66 14.475 -2.182 -6.738 1.00 4.10 C ATOM 1054 CE LYS A 66 14.345 -0.936 -7.629 1.00 5.15 C ATOM 1055 NZ LYS A 66 14.928 0.282 -7.027 1.00 5.61 N ATOM 0 H LYS A 66 11.039 -3.180 -3.944 1.00 1.59 H new ATOM 0 HA LYS A 66 13.566 -3.512 -2.450 1.00 1.90 H new ATOM 0 HB2 LYS A 66 14.533 -3.722 -4.410 1.00 2.47 H new ATOM 0 HB3 LYS A 66 12.934 -3.839 -5.116 1.00 2.47 H new ATOM 0 HG2 LYS A 66 12.924 -1.368 -5.491 1.00 3.15 H new ATOM 0 HG3 LYS A 66 14.529 -1.260 -4.796 1.00 3.15 H new ATOM 0 HD2 LYS A 66 15.525 -2.453 -6.630 1.00 4.10 H new ATOM 0 HD3 LYS A 66 13.974 -3.028 -7.208 1.00 4.10 H new ATOM 0 HE2 LYS A 66 14.833 -1.129 -8.584 1.00 5.15 H new ATOM 0 HE3 LYS A 66 13.291 -0.758 -7.840 1.00 5.15 H new ATOM 0 HZ1 LYS A 66 14.633 1.115 -7.575 1.00 5.61 H new ATOM 0 HZ2 LYS A 66 14.596 0.377 -6.046 1.00 5.61 H new ATOM 0 HZ3 LYS A 66 15.966 0.211 -7.036 1.00 5.61 H new ATOM 1069 N GLY A 67 12.021 -0.690 -3.203 1.00 1.51 N ATOM 1070 CA GLY A 67 12.047 0.756 -3.128 1.00 1.87 C ATOM 1071 C GLY A 67 12.371 1.345 -4.500 1.00 2.01 C ATOM 1072 O GLY A 67 13.512 1.246 -4.957 1.00 3.01 O ATOM 0 H GLY A 67 11.182 -1.061 -3.650 1.00 1.51 H new ATOM 0 HA2 GLY A 67 11.082 1.128 -2.782 1.00 1.87 H new ATOM 0 HA3 GLY A 67 12.792 1.077 -2.400 1.00 1.87 H new ATOM 1076 N ASP A 68 11.367 1.948 -5.148 1.00 1.73 N ATOM 1077 CA ASP A 68 11.501 2.884 -6.259 1.00 2.56 C ATOM 1078 C ASP A 68 12.149 2.256 -7.492 1.00 3.95 C ATOM 1079 O ASP A 68 13.371 2.267 -7.644 1.00 4.78 O ATOM 1080 CB ASP A 68 12.228 4.170 -5.836 1.00 3.08 C ATOM 1081 CG ASP A 68 11.391 5.072 -4.946 1.00 3.40 C ATOM 1082 OD1 ASP A 68 10.256 5.411 -5.357 1.00 4.43 O ATOM 1083 OD2 ASP A 68 11.778 5.275 -3.777 1.00 3.87 O ATOM 0 H ASP A 68 10.392 1.785 -4.895 1.00 1.73 H new ATOM 0 HA ASP A 68 10.486 3.156 -6.549 1.00 2.56 H new ATOM 0 HB2 ASP A 68 13.145 3.904 -5.311 1.00 3.08 H new ATOM 0 HB3 ASP A 68 12.521 4.723 -6.728 1.00 3.08 H new ATOM 1088 N LEU A 69 11.318 1.749 -8.406 1.00 5.11 N ATOM 1089 CA LEU A 69 11.741 1.285 -9.722 1.00 6.80 C ATOM 1090 C LEU A 69 12.683 2.296 -10.384 1.00 7.16 C ATOM 1091 O LEU A 69 13.715 1.917 -10.931 1.00 8.36 O ATOM 1092 CB LEU A 69 10.511 1.035 -10.609 1.00 7.98 C ATOM 1093 CG LEU A 69 10.842 0.470 -12.004 1.00 9.29 C ATOM 1094 CD1 LEU A 69 11.308 -0.988 -11.941 1.00 10.46 C ATOM 1095 CD2 LEU A 69 9.602 0.571 -12.899 1.00 9.90 C ATOM 0 H LEU A 69 10.316 1.649 -8.246 1.00 5.11 H new ATOM 0 HA LEU A 69 12.287 0.349 -9.600 1.00 6.80 H new ATOM 0 HB2 LEU A 69 9.843 0.342 -10.098 1.00 7.98 H new ATOM 0 HB3 LEU A 69 9.967 1.972 -10.729 1.00 7.98 H new ATOM 0 HG LEU A 69 11.660 1.060 -12.416 1.00 9.29 H new ATOM 0 HD11 LEU A 69 11.530 -1.343 -12.947 1.00 10.46 H new ATOM 0 HD12 LEU A 69 12.205 -1.057 -11.326 1.00 10.46 H new ATOM 0 HD13 LEU A 69 10.521 -1.603 -11.505 1.00 10.46 H new ATOM 0 HD21 LEU A 69 9.833 0.172 -13.887 1.00 9.90 H new ATOM 0 HD22 LEU A 69 8.787 -0.002 -12.457 1.00 9.90 H new ATOM 0 HD23 LEU A 69 9.303 1.615 -12.990 1.00 9.90 H new ATOM 1107 N SER A 70 12.302 3.578 -10.328 1.00 6.59 N ATOM 1108 CA SER A 70 12.813 4.653 -11.171 1.00 7.37 C ATOM 1109 C SER A 70 12.192 4.528 -12.563 1.00 8.73 C ATOM 1110 O SER A 70 11.427 3.596 -12.812 1.00 9.63 O ATOM 1111 CB SER A 70 14.346 4.703 -11.221 1.00 8.19 C ATOM 1112 OG SER A 70 14.758 5.949 -11.753 1.00 8.79 O ATOM 0 H SER A 70 11.599 3.903 -9.664 1.00 6.59 H new ATOM 0 HA SER A 70 12.519 5.605 -10.729 1.00 7.37 H new ATOM 0 HB2 SER A 70 14.758 4.568 -10.221 1.00 8.19 H new ATOM 0 HB3 SER A 70 14.728 3.888 -11.836 1.00 8.19 H new ATOM 0 HG SER A 70 15.242 5.802 -12.592 1.00 8.79 H new ATOM 1118 N GLN A 71 12.476 5.505 -13.434 1.00 9.24 N ATOM 1119 CA GLN A 71 11.985 5.612 -14.813 1.00 10.83 C ATOM 1120 C GLN A 71 10.540 5.102 -14.947 1.00 11.49 C ATOM 1121 O GLN A 71 10.193 4.398 -15.892 1.00 12.88 O ATOM 1122 CB GLN A 71 12.959 4.895 -15.772 1.00 12.05 C ATOM 1123 CG GLN A 71 14.221 5.705 -16.108 1.00 12.41 C ATOM 1124 CD GLN A 71 14.979 6.182 -14.875 1.00 11.92 C ATOM 1125 OE1 GLN A 71 15.707 5.424 -14.242 1.00 12.03 O ATOM 1126 NE2 GLN A 71 14.789 7.441 -14.487 1.00 11.77 N ATOM 0 H GLN A 71 13.086 6.282 -13.182 1.00 9.24 H new ATOM 0 HA GLN A 71 11.953 6.665 -15.093 1.00 10.83 H new ATOM 0 HB2 GLN A 71 13.258 3.946 -15.326 1.00 12.05 H new ATOM 0 HB3 GLN A 71 12.434 4.661 -16.698 1.00 12.05 H new ATOM 0 HG2 GLN A 71 14.884 5.093 -16.719 1.00 12.41 H new ATOM 0 HG3 GLN A 71 13.940 6.569 -16.710 1.00 12.41 H new ATOM 0 HE21 GLN A 71 14.180 8.055 -15.028 1.00 11.77 H new ATOM 0 HE22 GLN A 71 15.253 7.792 -13.649 1.00 11.77 H new ATOM 1135 N THR A 72 9.676 5.455 -13.992 1.00 10.85 N ATOM 1136 CA THR A 72 8.380 4.816 -13.795 1.00 11.84 C ATOM 1137 C THR A 72 7.327 5.494 -14.674 1.00 12.75 C ATOM 1138 O THR A 72 6.371 6.111 -14.212 1.00 12.78 O ATOM 1139 CB THR A 72 8.052 4.919 -12.314 1.00 11.45 C ATOM 1140 OG1 THR A 72 9.216 4.680 -11.539 1.00 10.93 O ATOM 1141 CG2 THR A 72 6.944 3.960 -11.870 1.00 12.34 C ATOM 0 H THR A 72 9.863 6.204 -13.326 1.00 10.85 H new ATOM 0 HA THR A 72 8.397 3.766 -14.088 1.00 11.84 H new ATOM 0 HB THR A 72 7.685 5.932 -12.152 1.00 11.45 H new ATOM 0 HG1 THR A 72 8.995 4.750 -10.587 1.00 10.93 H new ATOM 0 HG21 THR A 72 6.760 4.086 -10.803 1.00 12.34 H new ATOM 0 HG22 THR A 72 6.031 4.178 -12.424 1.00 12.34 H new ATOM 0 HG23 THR A 72 7.251 2.933 -12.067 1.00 12.34 H new ATOM 1149 N ASN A 73 7.585 5.381 -15.966 1.00 13.75 N ATOM 1150 CA ASN A 73 7.009 6.140 -17.064 1.00 14.85 C ATOM 1151 C ASN A 73 7.322 7.625 -16.902 1.00 14.62 C ATOM 1152 O ASN A 73 6.488 8.403 -16.446 1.00 14.72 O ATOM 1153 CB ASN A 73 5.509 5.891 -17.260 1.00 15.81 C ATOM 1154 CG ASN A 73 4.999 6.653 -18.485 1.00 16.63 C ATOM 1155 OD1 ASN A 73 5.772 7.251 -19.233 1.00 16.72 O ATOM 1156 ND2 ASN A 73 3.690 6.634 -18.714 1.00 17.53 N ATOM 0 H ASN A 73 8.262 4.696 -16.303 1.00 13.75 H new ATOM 0 HA ASN A 73 7.479 5.780 -17.979 1.00 14.85 H new ATOM 0 HB2 ASN A 73 5.324 4.824 -17.384 1.00 15.81 H new ATOM 0 HB3 ASN A 73 4.962 6.208 -16.372 1.00 15.81 H new ATOM 0 HD21 ASN A 73 3.307 7.122 -19.524 1.00 17.53 H new ATOM 0 HD22 ASN A 73 3.069 6.132 -18.080 1.00 17.53 H new ATOM 1163 N VAL A 74 8.519 8.012 -17.345 1.00 14.66 N ATOM 1164 CA VAL A 74 8.903 9.403 -17.550 1.00 15.04 C ATOM 1165 C VAL A 74 8.869 9.715 -19.052 1.00 16.21 C ATOM 1166 O VAL A 74 9.645 10.528 -19.541 1.00 16.34 O ATOM 1167 CB VAL A 74 10.276 9.629 -16.878 1.00 14.26 C ATOM 1168 CG1 VAL A 74 11.413 8.852 -17.566 1.00 15.05 C ATOM 1169 CG2 VAL A 74 10.643 11.113 -16.738 1.00 14.28 C ATOM 0 H VAL A 74 9.261 7.351 -17.575 1.00 14.66 H new ATOM 0 HA VAL A 74 8.207 10.101 -17.085 1.00 15.04 H new ATOM 0 HB VAL A 74 10.163 9.227 -15.871 1.00 14.26 H new ATOM 0 HG11 VAL A 74 12.353 9.050 -17.050 1.00 15.05 H new ATOM 0 HG12 VAL A 74 11.197 7.784 -17.530 1.00 15.05 H new ATOM 0 HG13 VAL A 74 11.495 9.171 -18.605 1.00 15.05 H new ATOM 0 HG21 VAL A 74 11.618 11.203 -16.259 1.00 14.28 H new ATOM 0 HG22 VAL A 74 10.680 11.573 -17.725 1.00 14.28 H new ATOM 0 HG23 VAL A 74 9.892 11.618 -16.130 1.00 14.28 H new ATOM 1179 N ALA A 75 7.984 9.033 -19.790 1.00 17.39 N ATOM 1180 CA ALA A 75 8.068 8.924 -21.243 1.00 18.76 C ATOM 1181 C ALA A 75 9.507 8.589 -21.658 1.00 19.02 C ATOM 1182 O ALA A 75 10.120 9.312 -22.441 1.00 19.72 O ATOM 1183 CB ALA A 75 7.532 10.197 -21.909 1.00 19.84 C ATOM 0 H ALA A 75 7.186 8.540 -19.389 1.00 17.39 H new ATOM 0 HA ALA A 75 7.436 8.106 -21.589 1.00 18.76 H new ATOM 0 HB1 ALA A 75 7.602 10.098 -22.992 1.00 19.84 H new ATOM 0 HB2 ALA A 75 6.490 10.345 -21.625 1.00 19.84 H new ATOM 0 HB3 ALA A 75 8.122 11.054 -21.584 1.00 19.84 H new ATOM 1189 N TYR A 76 10.044 7.509 -21.078 1.00 18.68 N ATOM 1190 CA TYR A 76 11.372 7.017 -21.408 1.00 19.18 C ATOM 1191 C TYR A 76 11.362 6.394 -22.806 1.00 20.60 C ATOM 1192 O TYR A 76 10.288 5.985 -23.250 1.00 21.17 O ATOM 1193 CB TYR A 76 11.856 6.014 -20.350 1.00 19.04 C ATOM 1194 CG TYR A 76 10.980 4.787 -20.161 1.00 19.77 C ATOM 1195 CD1 TYR A 76 11.072 3.709 -21.061 1.00 20.93 C ATOM 1196 CD2 TYR A 76 10.099 4.707 -19.067 1.00 19.54 C ATOM 1197 CE1 TYR A 76 10.274 2.566 -20.880 1.00 21.87 C ATOM 1198 CE2 TYR A 76 9.296 3.567 -18.891 1.00 20.47 C ATOM 1199 CZ TYR A 76 9.381 2.499 -19.797 1.00 21.64 C ATOM 1200 OH TYR A 76 8.607 1.393 -19.612 1.00 22.75 O ATOM 1201 OXT TYR A 76 12.446 6.115 -23.315 1.00 21.13 O ATOM 0 H TYR A 76 9.564 6.957 -20.367 1.00 18.68 H new ATOM 0 HA TYR A 76 12.072 7.852 -21.411 1.00 19.18 H new ATOM 0 HB2 TYR A 76 12.859 5.684 -20.620 1.00 19.04 H new ATOM 0 HB3 TYR A 76 11.937 6.532 -19.394 1.00 19.04 H new ATOM 0 HD1 TYR A 76 11.758 3.760 -21.894 1.00 20.93 H new ATOM 0 HD2 TYR A 76 10.040 5.523 -18.362 1.00 19.54 H new ATOM 0 HE1 TYR A 76 10.347 1.740 -21.572 1.00 21.87 H new ATOM 0 HE2 TYR A 76 8.612 3.513 -18.057 1.00 20.47 H new ATOM 0 HH TYR A 76 8.049 1.514 -18.816 1.00 22.75 H new TER 1211 TYR A 76