USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 586 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 18 ASN : amide:sc= -0.0473 K(o=-0.086,f=-0.78) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.0389 K(o=-0.086,f=-0.61) USER MOD Single : A 16 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.15) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0207) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.867 X(o=-0.87,f=-1.1) USER MOD Single : A 37 THR OG1 : rot 120:sc= -0.734 USER MOD Single : A 40 SER OG : rot 78:sc= 0.327 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -127:sc= -1.43 (180deg=-4.02!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 60:sc= -1.22 USER MOD Single : A 50 GLN : amide:sc= -0.162 K(o=-0.16,f=-2!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 152:sc= -0.307 (180deg=-0.673) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.441 USER MOD Single : A 74 GLN : amide:sc= -3.76 K(o=-3.8,f=-4.9!) USER MOD Single : A 77 MET CE :methyl -173:sc=-0.00339 (180deg=-0.0806) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -17.849 -3.602 3.167 1.00 0.00 N ATOM 18 CA ASP A 15 -17.532 -2.864 1.948 1.00 0.00 C ATOM 19 C ASP A 15 -16.107 -2.315 1.997 1.00 0.00 C ATOM 20 O ASP A 15 -15.897 -1.118 2.203 1.00 0.00 O ATOM 21 CB ASP A 15 -18.531 -1.719 1.748 1.00 0.00 C ATOM 22 CG ASP A 15 -19.869 -2.202 1.222 1.00 0.00 C ATOM 23 OD1 ASP A 15 -20.596 -2.876 1.983 1.00 0.00 O ATOM 24 OD2 ASP A 15 -20.190 -1.907 0.052 1.00 0.00 O ATOM 0 HA ASP A 15 -17.605 -3.551 1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.682 -1.203 2.696 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.111 -0.992 1.052 1.00 0.00 H new ATOM 29 N HIS A 16 -15.130 -3.200 1.810 1.00 0.00 N ATOM 30 CA HIS A 16 -13.723 -2.809 1.833 1.00 0.00 C ATOM 31 C HIS A 16 -12.914 -3.624 0.829 1.00 0.00 C ATOM 32 O HIS A 16 -13.267 -4.762 0.514 1.00 0.00 O ATOM 33 CB HIS A 16 -13.138 -2.988 3.239 1.00 0.00 C ATOM 34 CG HIS A 16 -13.779 -2.116 4.274 1.00 0.00 C ATOM 35 ND1 HIS A 16 -14.623 -2.602 5.253 1.00 0.00 N ATOM 36 CD2 HIS A 16 -13.696 -0.780 4.483 1.00 0.00 C ATOM 37 CE1 HIS A 16 -15.030 -1.603 6.017 1.00 0.00 C ATOM 38 NE2 HIS A 16 -14.482 -0.488 5.569 1.00 0.00 N ATOM 0 H HIS A 16 -15.288 -4.193 1.641 1.00 0.00 H new ATOM 0 HA HIS A 16 -13.664 -1.757 1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.246 -4.031 3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.070 -2.775 3.208 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.118 -0.076 3.903 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.697 -1.685 6.863 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.621 0.441 5.967 1.00 0.00 H new ATOM 47 N ILE A 17 -11.827 -3.035 0.330 1.00 0.00 N ATOM 48 CA ILE A 17 -10.968 -3.713 -0.637 1.00 0.00 C ATOM 49 C ILE A 17 -9.744 -4.320 0.045 1.00 0.00 C ATOM 50 O ILE A 17 -8.989 -3.625 0.727 1.00 0.00 O ATOM 51 CB ILE A 17 -10.515 -2.767 -1.776 1.00 0.00 C ATOM 52 CG1 ILE A 17 -9.675 -1.608 -1.226 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.721 -2.237 -2.541 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.294 -0.583 -2.274 1.00 0.00 C ATOM 0 H ILE A 17 -11.523 -2.094 0.579 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.565 -4.512 -1.077 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.892 -3.339 -2.464 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.232 -1.112 -0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.767 -2.010 -0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.384 -1.574 -3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.273 -3.072 -2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.370 -1.686 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.701 0.207 -1.812 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.709 -1.064 -3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.197 -0.153 -2.707 1.00 0.00 H new ATOM 66 N ASN A 18 -9.560 -5.624 -0.144 1.00 0.00 N ATOM 67 CA ASN A 18 -8.435 -6.343 0.449 1.00 0.00 C ATOM 68 C ASN A 18 -7.184 -6.218 -0.420 1.00 0.00 C ATOM 69 O ASN A 18 -7.195 -6.588 -1.596 1.00 0.00 O ATOM 70 CB ASN A 18 -8.791 -7.820 0.635 1.00 0.00 C ATOM 71 CG ASN A 18 -9.511 -8.084 1.945 1.00 0.00 C ATOM 72 OD1 ASN A 18 -9.020 -7.731 3.017 1.00 0.00 O ATOM 73 ND2 ASN A 18 -10.681 -8.709 1.865 1.00 0.00 N ATOM 0 H ASN A 18 -10.179 -6.207 -0.706 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.225 -5.897 1.421 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.420 -8.146 -0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.880 -8.417 0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.209 -8.914 2.713 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -11.051 -8.984 0.955 1.00 0.00 H new ATOM 80 N LEU A 19 -6.107 -5.695 0.166 1.00 0.00 N ATOM 81 CA LEU A 19 -4.849 -5.521 -0.555 1.00 0.00 C ATOM 82 C LEU A 19 -3.720 -6.315 0.101 1.00 0.00 C ATOM 83 O LEU A 19 -3.350 -6.053 1.248 1.00 0.00 O ATOM 84 CB LEU A 19 -4.468 -4.037 -0.615 1.00 0.00 C ATOM 85 CG LEU A 19 -5.156 -3.229 -1.717 1.00 0.00 C ATOM 86 CD1 LEU A 19 -4.887 -3.846 -3.081 1.00 0.00 C ATOM 87 CD2 LEU A 19 -6.652 -3.137 -1.455 1.00 0.00 C ATOM 0 H LEU A 19 -6.082 -5.385 1.137 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.993 -5.898 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.701 -3.580 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.389 -3.961 -0.751 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.744 -2.220 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.385 -3.257 -3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.814 -3.857 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.270 -4.866 -3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.125 -2.559 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.080 -4.139 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.824 -2.647 -0.497 1.00 0.00 H new ATOM 99 N LYS A 20 -3.170 -7.278 -0.639 1.00 0.00 N ATOM 100 CA LYS A 20 -2.073 -8.103 -0.137 1.00 0.00 C ATOM 101 C LYS A 20 -0.728 -7.475 -0.499 1.00 0.00 C ATOM 102 O LYS A 20 -0.216 -7.676 -1.603 1.00 0.00 O ATOM 103 CB LYS A 20 -2.166 -9.523 -0.707 1.00 0.00 C ATOM 104 CG LYS A 20 -2.967 -10.482 0.162 1.00 0.00 C ATOM 105 CD LYS A 20 -4.386 -10.655 -0.357 1.00 0.00 C ATOM 106 CE LYS A 20 -5.101 -11.806 0.340 1.00 0.00 C ATOM 107 NZ LYS A 20 -5.965 -12.580 -0.596 1.00 0.00 N ATOM 0 H LYS A 20 -3.467 -7.505 -1.588 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.152 -8.159 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.620 -9.478 -1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.159 -9.919 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.469 -11.451 0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.996 -10.108 1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.945 -9.732 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.361 -10.838 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.363 -12.473 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.710 -11.414 1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.432 -13.353 -0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.686 -11.951 -1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.381 -12.977 -1.359 1.00 0.00 H new ATOM 121 N VAL A 21 -0.166 -6.706 0.433 1.00 0.00 N ATOM 122 CA VAL A 21 1.115 -6.037 0.213 1.00 0.00 C ATOM 123 C VAL A 21 2.289 -6.972 0.512 1.00 0.00 C ATOM 124 O VAL A 21 2.415 -7.490 1.624 1.00 0.00 O ATOM 125 CB VAL A 21 1.245 -4.768 1.085 1.00 0.00 C ATOM 126 CG1 VAL A 21 2.485 -3.973 0.701 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.002 -3.902 0.971 1.00 0.00 C ATOM 0 H VAL A 21 -0.579 -6.531 1.349 1.00 0.00 H new ATOM 0 HA VAL A 21 1.144 -5.751 -0.838 1.00 0.00 H new ATOM 0 HB VAL A 21 1.348 -5.082 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.556 -3.084 1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.372 -4.590 0.845 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.416 -3.675 -0.345 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.113 -3.015 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.142 -3.601 -0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.871 -4.469 1.305 1.00 0.00 H new ATOM 137 N ALA A 22 3.145 -7.179 -0.489 1.00 0.00 N ATOM 138 CA ALA A 22 4.310 -8.047 -0.343 1.00 0.00 C ATOM 139 C ALA A 22 5.578 -7.233 -0.088 1.00 0.00 C ATOM 140 O ALA A 22 5.976 -6.410 -0.915 1.00 0.00 O ATOM 141 CB ALA A 22 4.477 -8.916 -1.581 1.00 0.00 C ATOM 0 H ALA A 22 3.051 -6.755 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 22 4.146 -8.691 0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.349 -9.559 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.588 -9.532 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.614 -8.280 -2.456 1.00 0.00 H new ATOM 147 N GLY A 23 6.206 -7.471 1.062 1.00 0.00 N ATOM 148 CA GLY A 23 7.422 -6.758 1.418 1.00 0.00 C ATOM 149 C GLY A 23 8.666 -7.378 0.808 1.00 0.00 C ATOM 150 O GLY A 23 8.829 -8.599 0.818 1.00 0.00 O ATOM 0 H GLY A 23 5.892 -8.149 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.340 -5.722 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.524 -6.742 2.503 1.00 0.00 H new ATOM 154 N GLN A 24 9.547 -6.528 0.283 1.00 0.00 N ATOM 155 CA GLN A 24 10.793 -6.982 -0.336 1.00 0.00 C ATOM 156 C GLN A 24 11.703 -7.681 0.677 1.00 0.00 C ATOM 157 O GLN A 24 12.394 -8.641 0.336 1.00 0.00 O ATOM 158 CB GLN A 24 11.530 -5.795 -0.962 1.00 0.00 C ATOM 159 CG GLN A 24 12.701 -6.191 -1.851 1.00 0.00 C ATOM 160 CD GLN A 24 13.995 -5.504 -1.452 1.00 0.00 C ATOM 161 OE1 GLN A 24 14.984 -6.160 -1.125 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.995 -4.174 -1.477 1.00 0.00 N ATOM 0 H GLN A 24 9.421 -5.516 0.274 1.00 0.00 H new ATOM 0 HA GLN A 24 10.535 -7.703 -1.111 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.822 -5.211 -1.550 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.895 -5.146 -0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.838 -7.271 -1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.467 -5.943 -2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.153 -3.669 -1.754 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.837 -3.659 -1.219 1.00 0.00 H new ATOM 171 N ASP A 25 11.699 -7.194 1.919 1.00 0.00 N ATOM 172 CA ASP A 25 12.526 -7.776 2.977 1.00 0.00 C ATOM 173 C ASP A 25 12.198 -9.257 3.188 1.00 0.00 C ATOM 174 O ASP A 25 13.075 -10.051 3.536 1.00 0.00 O ATOM 175 CB ASP A 25 12.326 -7.011 4.291 1.00 0.00 C ATOM 176 CG ASP A 25 13.617 -6.853 5.069 1.00 0.00 C ATOM 177 OD1 ASP A 25 14.107 -7.862 5.619 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.139 -5.720 5.129 1.00 0.00 O ATOM 0 H ASP A 25 11.133 -6.399 2.217 1.00 0.00 H new ATOM 0 HA ASP A 25 13.568 -7.695 2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.912 -6.026 4.076 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.596 -7.536 4.907 1.00 0.00 H new ATOM 183 N GLY A 26 10.931 -9.615 2.980 1.00 0.00 N ATOM 184 CA GLY A 26 10.499 -10.993 3.155 1.00 0.00 C ATOM 185 C GLY A 26 9.290 -11.109 4.068 1.00 0.00 C ATOM 186 O GLY A 26 9.259 -11.959 4.960 1.00 0.00 O ATOM 0 H GLY A 26 10.194 -8.972 2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.259 -11.422 2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.320 -11.579 3.568 1.00 0.00 H new ATOM 190 N SER A 27 8.295 -10.249 3.847 1.00 0.00 N ATOM 191 CA SER A 27 7.080 -10.252 4.657 1.00 0.00 C ATOM 192 C SER A 27 5.841 -10.054 3.785 1.00 0.00 C ATOM 193 O SER A 27 5.939 -9.578 2.653 1.00 0.00 O ATOM 194 CB SER A 27 7.152 -9.155 5.723 1.00 0.00 C ATOM 195 OG SER A 27 6.552 -9.583 6.933 1.00 0.00 O ATOM 0 H SER A 27 8.308 -9.541 3.113 1.00 0.00 H new ATOM 0 HA SER A 27 7.002 -11.222 5.148 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.193 -8.887 5.904 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.650 -8.258 5.361 1.00 0.00 H new ATOM 0 HG SER A 27 6.612 -8.867 7.599 1.00 0.00 H new ATOM 201 N VAL A 28 4.678 -10.425 4.319 1.00 0.00 N ATOM 202 CA VAL A 28 3.420 -10.290 3.587 1.00 0.00 C ATOM 203 C VAL A 28 2.284 -9.865 4.517 1.00 0.00 C ATOM 204 O VAL A 28 1.733 -10.686 5.254 1.00 0.00 O ATOM 205 CB VAL A 28 3.032 -11.607 2.878 1.00 0.00 C ATOM 206 CG1 VAL A 28 1.845 -11.385 1.952 1.00 0.00 C ATOM 207 CG2 VAL A 28 4.217 -12.177 2.107 1.00 0.00 C ATOM 0 H VAL A 28 4.581 -10.821 5.254 1.00 0.00 H new ATOM 0 HA VAL A 28 3.575 -9.518 2.834 1.00 0.00 H new ATOM 0 HB VAL A 28 2.743 -12.332 3.639 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.586 -12.323 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.992 -11.031 2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.105 -10.641 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.920 -13.104 1.616 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.543 -11.457 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.037 -12.378 2.797 1.00 0.00 H new ATOM 217 N VAL A 29 1.939 -8.578 4.476 1.00 0.00 N ATOM 218 CA VAL A 29 0.867 -8.039 5.312 1.00 0.00 C ATOM 219 C VAL A 29 -0.390 -7.764 4.485 1.00 0.00 C ATOM 220 O VAL A 29 -0.305 -7.404 3.309 1.00 0.00 O ATOM 221 CB VAL A 29 1.297 -6.735 6.020 1.00 0.00 C ATOM 222 CG1 VAL A 29 0.246 -6.304 7.034 1.00 0.00 C ATOM 223 CG2 VAL A 29 2.654 -6.901 6.692 1.00 0.00 C ATOM 0 H VAL A 29 2.387 -7.889 3.872 1.00 0.00 H new ATOM 0 HA VAL A 29 0.648 -8.795 6.066 1.00 0.00 H new ATOM 0 HB VAL A 29 1.388 -5.955 5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.567 -5.384 7.522 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.702 -6.133 6.525 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.120 -7.087 7.782 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.933 -5.969 7.183 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.598 -7.699 7.433 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.403 -7.155 5.942 1.00 0.00 H new ATOM 233 N GLN A 30 -1.556 -7.933 5.112 1.00 0.00 N ATOM 234 CA GLN A 30 -2.834 -7.704 4.441 1.00 0.00 C ATOM 235 C GLN A 30 -3.585 -6.528 5.067 1.00 0.00 C ATOM 236 O GLN A 30 -3.870 -6.531 6.266 1.00 0.00 O ATOM 237 CB GLN A 30 -3.697 -8.967 4.508 1.00 0.00 C ATOM 238 CG GLN A 30 -4.849 -8.975 3.513 1.00 0.00 C ATOM 239 CD GLN A 30 -5.794 -10.147 3.715 1.00 0.00 C ATOM 240 OE1 GLN A 30 -5.448 -11.138 4.358 1.00 0.00 O ATOM 241 NE2 GLN A 30 -6.997 -10.042 3.160 1.00 0.00 N ATOM 0 H GLN A 30 -1.640 -8.228 6.085 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.628 -7.461 3.399 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.066 -9.837 4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.099 -9.069 5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.408 -8.044 3.604 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.448 -9.008 2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.245 -9.204 2.635 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.672 -10.800 3.259 1.00 0.00 H new ATOM 250 N PHE A 31 -3.908 -5.530 4.244 1.00 0.00 N ATOM 251 CA PHE A 31 -4.633 -4.348 4.708 1.00 0.00 C ATOM 252 C PHE A 31 -5.831 -4.055 3.805 1.00 0.00 C ATOM 253 O PHE A 31 -5.782 -4.295 2.597 1.00 0.00 O ATOM 254 CB PHE A 31 -3.699 -3.135 4.756 1.00 0.00 C ATOM 255 CG PHE A 31 -3.201 -2.819 6.139 1.00 0.00 C ATOM 256 CD1 PHE A 31 -3.949 -2.025 6.994 1.00 0.00 C ATOM 257 CD2 PHE A 31 -1.985 -3.316 6.583 1.00 0.00 C ATOM 258 CE1 PHE A 31 -3.494 -1.733 8.266 1.00 0.00 C ATOM 259 CE2 PHE A 31 -1.526 -3.028 7.854 1.00 0.00 C ATOM 260 CZ PHE A 31 -2.282 -2.235 8.696 1.00 0.00 C ATOM 0 H PHE A 31 -3.678 -5.517 3.250 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.002 -4.549 5.714 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.845 -3.317 4.103 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.224 -2.266 4.359 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.898 -1.630 6.663 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.390 -3.935 5.928 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.086 -1.113 8.923 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.578 -3.422 8.189 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.925 -2.008 9.690 1.00 0.00 H new ATOM 270 N LYS A 32 -6.907 -3.537 4.400 1.00 0.00 N ATOM 271 CA LYS A 32 -8.121 -3.216 3.651 1.00 0.00 C ATOM 272 C LYS A 32 -8.558 -1.770 3.891 1.00 0.00 C ATOM 273 O LYS A 32 -8.412 -1.243 4.996 1.00 0.00 O ATOM 274 CB LYS A 32 -9.253 -4.175 4.037 1.00 0.00 C ATOM 275 CG LYS A 32 -9.539 -4.218 5.532 1.00 0.00 C ATOM 276 CD LYS A 32 -11.032 -4.149 5.822 1.00 0.00 C ATOM 277 CE LYS A 32 -11.541 -5.434 6.459 1.00 0.00 C ATOM 278 NZ LYS A 32 -11.014 -5.622 7.842 1.00 0.00 N ATOM 0 H LYS A 32 -6.962 -3.331 5.398 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.898 -3.331 2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.161 -3.881 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.998 -5.179 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.128 -5.135 5.955 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.034 -3.386 6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.235 -3.308 6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.575 -3.962 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.631 -5.418 6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.250 -6.284 5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.536 -6.390 8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.004 -5.866 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.135 -4.741 8.382 1.00 0.00 H new ATOM 292 N ILE A 33 -9.098 -1.137 2.846 1.00 0.00 N ATOM 293 CA ILE A 33 -9.564 0.249 2.934 1.00 0.00 C ATOM 294 C ILE A 33 -10.805 0.476 2.068 1.00 0.00 C ATOM 295 O ILE A 33 -11.276 -0.439 1.389 1.00 0.00 O ATOM 296 CB ILE A 33 -8.465 1.250 2.503 1.00 0.00 C ATOM 297 CG1 ILE A 33 -7.850 0.842 1.160 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.389 1.354 3.574 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.117 1.969 0.462 1.00 0.00 C ATOM 0 H ILE A 33 -9.223 -1.563 1.928 1.00 0.00 H new ATOM 0 HA ILE A 33 -9.815 0.424 3.980 1.00 0.00 H new ATOM 0 HB ILE A 33 -8.927 2.230 2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.158 0.016 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.639 0.473 0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.625 2.062 3.254 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.836 1.699 4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -6.935 0.375 3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.708 1.608 -0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.810 2.788 0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.305 2.324 1.097 1.00 0.00 H new ATOM 311 N LYS A 34 -11.325 1.704 2.093 1.00 0.00 N ATOM 312 CA LYS A 34 -12.507 2.058 1.305 1.00 0.00 C ATOM 313 C LYS A 34 -12.107 2.461 -0.115 1.00 0.00 C ATOM 314 O LYS A 34 -11.028 3.015 -0.330 1.00 0.00 O ATOM 315 CB LYS A 34 -13.289 3.196 1.975 1.00 0.00 C ATOM 316 CG LYS A 34 -12.428 4.384 2.386 1.00 0.00 C ATOM 317 CD LYS A 34 -13.158 5.703 2.180 1.00 0.00 C ATOM 318 CE LYS A 34 -12.726 6.745 3.201 1.00 0.00 C ATOM 319 NZ LYS A 34 -13.684 7.884 3.275 1.00 0.00 N ATOM 0 H LYS A 34 -10.947 2.470 2.650 1.00 0.00 H new ATOM 0 HA LYS A 34 -13.151 1.180 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -14.064 3.542 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.795 2.805 2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -12.145 4.284 3.434 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -11.505 4.384 1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -12.963 6.075 1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -14.233 5.541 2.257 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.641 6.278 4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.736 7.120 2.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.353 8.571 3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.746 8.346 2.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -14.623 7.531 3.549 1.00 0.00 H new ATOM 333 N ARG A 35 -12.983 2.181 -1.079 1.00 0.00 N ATOM 334 CA ARG A 35 -12.722 2.511 -2.479 1.00 0.00 C ATOM 335 C ARG A 35 -13.142 3.950 -2.798 1.00 0.00 C ATOM 336 O ARG A 35 -13.947 4.189 -3.701 1.00 0.00 O ATOM 337 CB ARG A 35 -13.449 1.523 -3.400 1.00 0.00 C ATOM 338 CG ARG A 35 -12.847 1.433 -4.795 1.00 0.00 C ATOM 339 CD ARG A 35 -13.775 2.019 -5.850 1.00 0.00 C ATOM 340 NE ARG A 35 -14.871 1.109 -6.188 1.00 0.00 N ATOM 341 CZ ARG A 35 -16.122 1.229 -5.727 1.00 0.00 C ATOM 342 NH1 ARG A 35 -16.452 2.217 -4.896 1.00 0.00 N ATOM 343 NH2 ARG A 35 -17.049 0.353 -6.101 1.00 0.00 N ATOM 0 H ARG A 35 -13.881 1.726 -0.915 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.649 2.431 -2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.433 0.534 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.495 1.819 -3.483 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.894 1.962 -4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.637 0.390 -5.034 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.186 2.961 -5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.203 2.246 -6.749 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.668 0.332 -6.817 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.747 2.894 -4.603 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -17.409 2.296 -4.553 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.806 -0.407 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -18.004 0.440 -5.752 1.00 0.00 H new ATOM 357 N HIS A 36 -12.585 4.906 -2.051 1.00 0.00 N ATOM 358 CA HIS A 36 -12.890 6.324 -2.249 1.00 0.00 C ATOM 359 C HIS A 36 -11.863 7.213 -1.533 1.00 0.00 C ATOM 360 O HIS A 36 -12.206 8.277 -1.015 1.00 0.00 O ATOM 361 CB HIS A 36 -14.310 6.641 -1.746 1.00 0.00 C ATOM 362 CG HIS A 36 -15.380 6.491 -2.791 1.00 0.00 C ATOM 363 ND1 HIS A 36 -15.199 6.835 -4.116 1.00 0.00 N ATOM 364 CD2 HIS A 36 -16.653 6.034 -2.696 1.00 0.00 C ATOM 365 CE1 HIS A 36 -16.312 6.597 -4.788 1.00 0.00 C ATOM 366 NE2 HIS A 36 -17.209 6.110 -3.950 1.00 0.00 N ATOM 0 H HIS A 36 -11.918 4.722 -1.301 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.838 6.535 -3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.542 5.984 -0.908 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -14.329 7.662 -1.366 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -17.140 5.677 -1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -16.462 6.771 -5.843 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -18.160 5.835 -4.194 1.00 0.00 H new ATOM 375 N THR A 37 -10.600 6.772 -1.507 1.00 0.00 N ATOM 376 CA THR A 37 -9.530 7.533 -0.854 1.00 0.00 C ATOM 377 C THR A 37 -8.159 7.176 -1.435 1.00 0.00 C ATOM 378 O THR A 37 -7.924 6.034 -1.833 1.00 0.00 O ATOM 379 CB THR A 37 -9.522 7.283 0.661 1.00 0.00 C ATOM 380 OG1 THR A 37 -10.300 6.149 1.005 1.00 0.00 O ATOM 381 CG2 THR A 37 -10.044 8.456 1.458 1.00 0.00 C ATOM 0 H THR A 37 -10.295 5.895 -1.929 1.00 0.00 H new ATOM 0 HA THR A 37 -9.727 8.589 -1.041 1.00 0.00 H new ATOM 0 HB THR A 37 -8.474 7.121 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.732 5.485 1.448 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.013 8.217 2.521 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.424 9.332 1.265 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.072 8.667 1.164 1.00 0.00 H new ATOM 389 N PRO A 38 -7.233 8.157 -1.489 1.00 0.00 N ATOM 390 CA PRO A 38 -5.876 7.952 -2.023 1.00 0.00 C ATOM 391 C PRO A 38 -5.126 6.811 -1.334 1.00 0.00 C ATOM 392 O PRO A 38 -5.487 6.392 -0.232 1.00 0.00 O ATOM 393 CB PRO A 38 -5.175 9.286 -1.745 1.00 0.00 C ATOM 394 CG PRO A 38 -6.276 10.282 -1.638 1.00 0.00 C ATOM 395 CD PRO A 38 -7.440 9.547 -1.037 1.00 0.00 C ATOM 0 HA PRO A 38 -5.904 7.673 -3.076 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.592 9.242 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.485 9.545 -2.548 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.981 11.124 -1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -6.533 10.687 -2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.444 9.620 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.392 9.946 -1.387 1.00 0.00 H new ATOM 403 N LEU A 39 -4.072 6.319 -1.992 1.00 0.00 N ATOM 404 CA LEU A 39 -3.260 5.227 -1.447 1.00 0.00 C ATOM 405 C LEU A 39 -2.636 5.602 -0.100 1.00 0.00 C ATOM 406 O LEU A 39 -2.283 4.723 0.688 1.00 0.00 O ATOM 407 CB LEU A 39 -2.161 4.822 -2.434 1.00 0.00 C ATOM 408 CG LEU A 39 -2.530 3.673 -3.375 1.00 0.00 C ATOM 409 CD1 LEU A 39 -1.384 3.377 -4.331 1.00 0.00 C ATOM 410 CD2 LEU A 39 -2.899 2.429 -2.577 1.00 0.00 C ATOM 0 H LEU A 39 -3.761 6.659 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.927 4.380 -1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.894 5.692 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.273 4.539 -1.870 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.397 3.973 -3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.664 2.557 -4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.167 4.265 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.498 3.097 -3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.159 1.621 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.051 2.126 -1.963 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.752 2.649 -1.935 1.00 0.00 H new ATOM 422 N SER A 40 -2.506 6.907 0.160 1.00 0.00 N ATOM 423 CA SER A 40 -1.933 7.390 1.418 1.00 0.00 C ATOM 424 C SER A 40 -2.613 6.736 2.625 1.00 0.00 C ATOM 425 O SER A 40 -1.983 6.532 3.662 1.00 0.00 O ATOM 426 CB SER A 40 -2.068 8.913 1.517 1.00 0.00 C ATOM 427 OG SER A 40 -0.959 9.486 2.193 1.00 0.00 O ATOM 0 H SER A 40 -2.790 7.646 -0.484 1.00 0.00 H new ATOM 0 HA SER A 40 -0.877 7.119 1.426 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.147 9.339 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.988 9.165 2.044 1.00 0.00 H new ATOM 0 HG SER A 40 -0.192 9.529 1.585 1.00 0.00 H new ATOM 433 N LYS A 41 -3.902 6.410 2.482 1.00 0.00 N ATOM 434 CA LYS A 41 -4.664 5.778 3.560 1.00 0.00 C ATOM 435 C LYS A 41 -3.995 4.478 4.012 1.00 0.00 C ATOM 436 O LYS A 41 -3.582 4.354 5.165 1.00 0.00 O ATOM 437 CB LYS A 41 -6.102 5.500 3.104 1.00 0.00 C ATOM 438 CG LYS A 41 -7.099 6.567 3.533 1.00 0.00 C ATOM 439 CD LYS A 41 -6.775 7.922 2.921 1.00 0.00 C ATOM 440 CE LYS A 41 -6.599 8.989 3.991 1.00 0.00 C ATOM 441 NZ LYS A 41 -6.165 10.295 3.418 1.00 0.00 N ATOM 0 H LYS A 41 -4.438 6.574 1.630 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.687 6.464 4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.119 5.416 2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.420 4.537 3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.104 6.265 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.098 6.649 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.864 7.846 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.574 8.216 2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.539 9.123 4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.863 8.652 4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.058 10.991 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.255 10.174 2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.879 10.632 2.741 1.00 0.00 H new ATOM 455 N LEU A 42 -3.885 3.518 3.095 1.00 0.00 N ATOM 456 CA LEU A 42 -3.260 2.232 3.402 1.00 0.00 C ATOM 457 C LEU A 42 -1.768 2.400 3.682 1.00 0.00 C ATOM 458 O LEU A 42 -1.245 1.837 4.642 1.00 0.00 O ATOM 459 CB LEU A 42 -3.468 1.244 2.248 1.00 0.00 C ATOM 460 CG LEU A 42 -3.033 -0.198 2.541 1.00 0.00 C ATOM 461 CD1 LEU A 42 -3.935 -1.187 1.816 1.00 0.00 C ATOM 462 CD2 LEU A 42 -1.576 -0.412 2.149 1.00 0.00 C ATOM 0 H LEU A 42 -4.220 3.606 2.135 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.736 1.835 4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.524 1.241 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.918 1.604 1.378 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.126 -0.372 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.611 -2.204 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.964 -1.054 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.877 -1.012 0.742 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.288 -1.441 2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.453 -0.217 1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.942 0.269 2.717 1.00 0.00 H new ATOM 474 N MET A 43 -1.089 3.179 2.836 1.00 0.00 N ATOM 475 CA MET A 43 0.347 3.422 2.992 1.00 0.00 C ATOM 476 C MET A 43 0.675 3.939 4.395 1.00 0.00 C ATOM 477 O MET A 43 1.664 3.521 4.998 1.00 0.00 O ATOM 478 CB MET A 43 0.842 4.417 1.937 1.00 0.00 C ATOM 479 CG MET A 43 1.586 3.762 0.783 1.00 0.00 C ATOM 480 SD MET A 43 3.287 3.334 1.206 1.00 0.00 S ATOM 481 CE MET A 43 4.194 4.339 0.032 1.00 0.00 C ATOM 0 H MET A 43 -1.510 3.652 2.037 1.00 0.00 H new ATOM 0 HA MET A 43 0.860 2.471 2.851 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.011 4.969 1.542 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.498 5.144 2.415 1.00 0.00 H new ATOM 0 HG2 MET A 43 1.054 2.861 0.478 1.00 0.00 H new ATOM 0 HG3 MET A 43 1.587 4.437 -0.073 1.00 0.00 H new ATOM 0 HE1 MET A 43 4.891 3.711 -0.522 1.00 0.00 H new ATOM 0 HE2 MET A 43 3.496 4.807 -0.662 1.00 0.00 H new ATOM 0 HE3 MET A 43 4.747 5.112 0.566 1.00 0.00 H new ATOM 491 N LYS A 44 -0.160 4.843 4.909 1.00 0.00 N ATOM 492 CA LYS A 44 0.046 5.407 6.243 1.00 0.00 C ATOM 493 C LYS A 44 -0.121 4.336 7.321 1.00 0.00 C ATOM 494 O LYS A 44 0.794 4.090 8.108 1.00 0.00 O ATOM 495 CB LYS A 44 -0.934 6.559 6.499 1.00 0.00 C ATOM 496 CG LYS A 44 -0.425 7.916 6.035 1.00 0.00 C ATOM 497 CD LYS A 44 -1.337 9.042 6.499 1.00 0.00 C ATOM 498 CE LYS A 44 -0.861 10.392 5.984 1.00 0.00 C ATOM 499 NZ LYS A 44 -1.018 11.468 7.004 1.00 0.00 N ATOM 0 H LYS A 44 -0.983 5.199 4.423 1.00 0.00 H new ATOM 0 HA LYS A 44 1.065 5.791 6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.875 6.342 5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.150 6.609 7.566 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.581 8.079 6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.356 7.927 4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.353 8.856 6.151 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.372 9.058 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.187 10.319 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.423 10.657 5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.682 12.370 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.021 11.556 7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.461 11.229 7.849 1.00 0.00 H new ATOM 513 N ALA A 45 -1.296 3.705 7.350 1.00 0.00 N ATOM 514 CA ALA A 45 -1.591 2.660 8.334 1.00 0.00 C ATOM 515 C ALA A 45 -0.614 1.487 8.232 1.00 0.00 C ATOM 516 O ALA A 45 -0.273 0.870 9.240 1.00 0.00 O ATOM 517 CB ALA A 45 -3.022 2.167 8.169 1.00 0.00 C ATOM 0 H ALA A 45 -2.060 3.899 6.703 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.474 3.101 9.324 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.227 1.391 8.907 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.712 2.998 8.315 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.153 1.759 7.167 1.00 0.00 H new ATOM 523 N TYR A 46 -0.172 1.182 7.012 1.00 0.00 N ATOM 524 CA TYR A 46 0.763 0.080 6.780 1.00 0.00 C ATOM 525 C TYR A 46 2.076 0.299 7.535 1.00 0.00 C ATOM 526 O TYR A 46 2.447 -0.502 8.392 1.00 0.00 O ATOM 527 CB TYR A 46 1.037 -0.068 5.280 1.00 0.00 C ATOM 528 CG TYR A 46 1.710 -1.370 4.896 1.00 0.00 C ATOM 529 CD1 TYR A 46 0.959 -2.492 4.567 1.00 0.00 C ATOM 530 CD2 TYR A 46 3.096 -1.473 4.852 1.00 0.00 C ATOM 531 CE1 TYR A 46 1.568 -3.678 4.207 1.00 0.00 C ATOM 532 CE2 TYR A 46 3.712 -2.657 4.490 1.00 0.00 C ATOM 533 CZ TYR A 46 2.944 -3.756 4.170 1.00 0.00 C ATOM 534 OH TYR A 46 3.555 -4.936 3.808 1.00 0.00 O ATOM 0 H TYR A 46 -0.447 1.683 6.167 1.00 0.00 H new ATOM 0 HA TYR A 46 0.307 -0.836 7.155 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.094 0.013 4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.664 0.762 4.953 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.119 -2.436 4.593 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.701 -0.615 5.105 1.00 0.00 H new ATOM 0 HE1 TYR A 46 0.969 -4.541 3.956 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.790 -2.720 4.458 1.00 0.00 H new ATOM 0 HH TYR A 46 4.528 -4.821 3.832 1.00 0.00 H new ATOM 544 N SER A 47 2.770 1.392 7.213 1.00 0.00 N ATOM 545 CA SER A 47 4.041 1.718 7.864 1.00 0.00 C ATOM 546 C SER A 47 3.848 1.978 9.360 1.00 0.00 C ATOM 547 O SER A 47 4.764 1.764 10.157 1.00 0.00 O ATOM 548 CB SER A 47 4.680 2.944 7.203 1.00 0.00 C ATOM 549 OG SER A 47 5.905 2.607 6.578 1.00 0.00 O ATOM 0 H SER A 47 2.474 2.066 6.507 1.00 0.00 H new ATOM 0 HA SER A 47 4.703 0.860 7.747 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.995 3.361 6.465 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.851 3.717 7.952 1.00 0.00 H new ATOM 0 HG SER A 47 5.745 1.927 5.891 1.00 0.00 H new ATOM 555 N GLU A 48 2.656 2.446 9.727 1.00 0.00 N ATOM 556 CA GLU A 48 2.336 2.745 11.120 1.00 0.00 C ATOM 557 C GLU A 48 2.113 1.466 11.931 1.00 0.00 C ATOM 558 O GLU A 48 2.776 1.245 12.945 1.00 0.00 O ATOM 559 CB GLU A 48 1.091 3.635 11.189 1.00 0.00 C ATOM 560 CG GLU A 48 0.963 4.414 12.489 1.00 0.00 C ATOM 561 CD GLU A 48 -0.439 4.949 12.708 1.00 0.00 C ATOM 562 OE1 GLU A 48 -0.930 5.705 11.842 1.00 0.00 O ATOM 563 OE2 GLU A 48 -1.048 4.613 13.746 1.00 0.00 O ATOM 0 H GLU A 48 1.893 2.627 9.075 1.00 0.00 H new ATOM 0 HA GLU A 48 3.185 3.272 11.555 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.112 4.338 10.356 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.205 3.014 11.060 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.237 3.769 13.324 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.669 5.245 12.482 1.00 0.00 H new ATOM 570 N ARG A 49 1.174 0.634 11.481 1.00 0.00 N ATOM 571 CA ARG A 49 0.856 -0.620 12.168 1.00 0.00 C ATOM 572 C ARG A 49 2.091 -1.512 12.305 1.00 0.00 C ATOM 573 O ARG A 49 2.301 -2.130 13.348 1.00 0.00 O ATOM 574 CB ARG A 49 -0.247 -1.377 11.420 1.00 0.00 C ATOM 575 CG ARG A 49 -1.571 -1.428 12.167 1.00 0.00 C ATOM 576 CD ARG A 49 -1.851 -2.818 12.717 1.00 0.00 C ATOM 577 NE ARG A 49 -2.388 -2.769 14.076 1.00 0.00 N ATOM 578 CZ ARG A 49 -1.642 -2.576 15.168 1.00 0.00 C ATOM 579 NH1 ARG A 49 -0.325 -2.415 15.065 1.00 0.00 N ATOM 580 NH2 ARG A 49 -2.217 -2.543 16.366 1.00 0.00 N ATOM 0 H ARG A 49 0.619 0.805 10.643 1.00 0.00 H new ATOM 0 HA ARG A 49 0.505 -0.365 13.168 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -0.405 -0.905 10.450 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.090 -2.395 11.227 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.555 -0.709 12.986 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.379 -1.132 11.498 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.559 -3.330 12.065 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.931 -3.403 12.711 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.393 -2.889 14.198 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.122 -2.438 14.148 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.238 -2.268 15.903 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.226 -2.665 16.451 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -1.649 -2.396 17.200 1.00 0.00 H new ATOM 594 N GLN A 50 2.899 -1.578 11.247 1.00 0.00 N ATOM 595 CA GLN A 50 4.107 -2.401 11.259 1.00 0.00 C ATOM 596 C GLN A 50 5.194 -1.772 12.131 1.00 0.00 C ATOM 597 O GLN A 50 5.479 -2.267 13.223 1.00 0.00 O ATOM 598 CB GLN A 50 4.624 -2.617 9.833 1.00 0.00 C ATOM 599 CG GLN A 50 4.037 -3.843 9.153 1.00 0.00 C ATOM 600 CD GLN A 50 2.520 -3.820 9.126 1.00 0.00 C ATOM 601 OE1 GLN A 50 1.913 -3.174 8.275 1.00 0.00 O ATOM 602 NE2 GLN A 50 1.901 -4.525 10.067 1.00 0.00 N ATOM 0 H GLN A 50 2.740 -1.074 10.375 1.00 0.00 H new ATOM 0 HA GLN A 50 3.849 -3.370 11.687 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.395 -1.735 9.235 1.00 0.00 H new ATOM 0 HB3 GLN A 50 5.710 -2.711 9.859 1.00 0.00 H new ATOM 0 HG2 GLN A 50 4.415 -3.905 8.132 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.375 -4.740 9.673 1.00 0.00 H new ATOM 0 HE21 GLN A 50 2.445 -5.047 10.754 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.882 -4.544 10.102 1.00 0.00 H new ATOM 611 N GLY A 51 5.797 -0.683 11.649 1.00 0.00 N ATOM 612 CA GLY A 51 6.842 -0.015 12.408 1.00 0.00 C ATOM 613 C GLY A 51 8.011 0.420 11.542 1.00 0.00 C ATOM 614 O GLY A 51 9.168 0.273 11.937 1.00 0.00 O ATOM 0 H GLY A 51 5.580 -0.254 10.749 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.421 0.858 12.907 1.00 0.00 H new ATOM 0 HA3 GLY A 51 7.203 -0.685 13.188 1.00 0.00 H new ATOM 618 N LEU A 52 7.709 0.955 10.358 1.00 0.00 N ATOM 619 CA LEU A 52 8.739 1.411 9.435 1.00 0.00 C ATOM 620 C LEU A 52 8.840 2.940 9.454 1.00 0.00 C ATOM 621 O LEU A 52 8.526 3.576 10.462 1.00 0.00 O ATOM 622 CB LEU A 52 8.441 0.899 8.016 1.00 0.00 C ATOM 623 CG LEU A 52 8.244 -0.614 7.886 1.00 0.00 C ATOM 624 CD1 LEU A 52 9.374 -1.368 8.572 1.00 0.00 C ATOM 625 CD2 LEU A 52 6.896 -1.035 8.449 1.00 0.00 C ATOM 0 H LEU A 52 6.755 1.082 10.019 1.00 0.00 H new ATOM 0 HA LEU A 52 9.700 1.006 9.753 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.543 1.397 7.651 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.260 1.198 7.362 1.00 0.00 H new ATOM 0 HG LEU A 52 8.262 -0.866 6.826 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.212 -2.441 8.466 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.324 -1.097 8.112 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.396 -1.107 9.630 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.779 -2.114 8.345 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.841 -0.764 9.503 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.100 -0.530 7.903 1.00 0.00 H new ATOM 637 N SER A 53 9.278 3.525 8.338 1.00 0.00 N ATOM 638 CA SER A 53 9.421 4.975 8.231 1.00 0.00 C ATOM 639 C SER A 53 8.420 5.549 7.234 1.00 0.00 C ATOM 640 O SER A 53 8.403 5.162 6.066 1.00 0.00 O ATOM 641 CB SER A 53 10.847 5.340 7.806 1.00 0.00 C ATOM 642 OG SER A 53 11.267 6.552 8.409 1.00 0.00 O ATOM 0 H SER A 53 9.540 3.014 7.495 1.00 0.00 H new ATOM 0 HA SER A 53 9.219 5.407 9.211 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.529 4.537 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.893 5.435 6.721 1.00 0.00 H new ATOM 0 HG SER A 53 12.181 6.761 8.122 1.00 0.00 H new ATOM 648 N MET A 54 7.592 6.479 7.701 1.00 0.00 N ATOM 649 CA MET A 54 6.589 7.115 6.850 1.00 0.00 C ATOM 650 C MET A 54 7.240 7.911 5.714 1.00 0.00 C ATOM 651 O MET A 54 6.634 8.104 4.660 1.00 0.00 O ATOM 652 CB MET A 54 5.696 8.033 7.688 1.00 0.00 C ATOM 653 CG MET A 54 4.509 8.596 6.928 1.00 0.00 C ATOM 654 SD MET A 54 3.146 7.422 6.799 1.00 0.00 S ATOM 655 CE MET A 54 3.144 7.095 5.038 1.00 0.00 C ATOM 0 H MET A 54 7.595 6.810 8.666 1.00 0.00 H new ATOM 0 HA MET A 54 5.982 6.328 6.403 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.332 7.479 8.553 1.00 0.00 H new ATOM 0 HB3 MET A 54 6.296 8.859 8.069 1.00 0.00 H new ATOM 0 HG2 MET A 54 4.159 9.500 7.427 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.828 8.887 5.927 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.753 6.094 4.854 1.00 0.00 H new ATOM 0 HE2 MET A 54 2.516 7.828 4.533 1.00 0.00 H new ATOM 0 HE3 MET A 54 4.162 7.163 4.654 1.00 0.00 H new ATOM 665 N ARG A 55 8.473 8.374 5.933 1.00 0.00 N ATOM 666 CA ARG A 55 9.191 9.149 4.924 1.00 0.00 C ATOM 667 C ARG A 55 10.224 8.292 4.181 1.00 0.00 C ATOM 668 O ARG A 55 11.206 8.817 3.651 1.00 0.00 O ATOM 669 CB ARG A 55 9.878 10.352 5.580 1.00 0.00 C ATOM 670 CG ARG A 55 9.981 11.567 4.671 1.00 0.00 C ATOM 671 CD ARG A 55 9.029 12.673 5.101 1.00 0.00 C ATOM 672 NE ARG A 55 7.690 12.495 4.537 1.00 0.00 N ATOM 673 CZ ARG A 55 7.364 12.786 3.274 1.00 0.00 C ATOM 674 NH1 ARG A 55 8.282 13.256 2.432 1.00 0.00 N ATOM 675 NH2 ARG A 55 6.119 12.600 2.851 1.00 0.00 N ATOM 0 H ARG A 55 8.992 8.225 6.798 1.00 0.00 H new ATOM 0 HA ARG A 55 8.464 9.500 4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.328 10.628 6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.879 10.060 5.896 1.00 0.00 H new ATOM 0 HG2 ARG A 55 11.004 11.943 4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.759 11.274 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.964 12.693 6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.429 13.637 4.788 1.00 0.00 H new ATOM 0 HE ARG A 55 6.960 12.126 5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.241 13.396 2.750 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.026 13.476 1.469 1.00 0.00 H new ATOM 0 HH21 ARG A 55 5.412 12.235 3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 55 5.869 12.822 1.887 1.00 0.00 H new ATOM 689 N GLN A 56 9.992 6.977 4.124 1.00 0.00 N ATOM 690 CA GLN A 56 10.895 6.071 3.429 1.00 0.00 C ATOM 691 C GLN A 56 10.188 4.757 3.105 1.00 0.00 C ATOM 692 O GLN A 56 10.391 3.743 3.774 1.00 0.00 O ATOM 693 CB GLN A 56 12.145 5.808 4.280 1.00 0.00 C ATOM 694 CG GLN A 56 13.417 6.395 3.688 1.00 0.00 C ATOM 695 CD GLN A 56 14.464 5.340 3.385 1.00 0.00 C ATOM 696 OE1 GLN A 56 15.474 5.234 4.081 1.00 0.00 O ATOM 697 NE2 GLN A 56 14.230 4.553 2.340 1.00 0.00 N ATOM 0 H GLN A 56 9.186 6.522 4.552 1.00 0.00 H new ATOM 0 HA GLN A 56 11.202 6.538 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 56 11.991 6.225 5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.273 4.732 4.401 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.172 6.931 2.771 1.00 0.00 H new ATOM 0 HG3 GLN A 56 13.833 7.125 4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.380 4.675 1.790 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.901 3.827 2.088 1.00 0.00 H new ATOM 706 N ILE A 57 9.366 4.793 2.060 1.00 0.00 N ATOM 707 CA ILE A 57 8.615 3.618 1.609 1.00 0.00 C ATOM 708 C ILE A 57 8.440 3.634 0.088 1.00 0.00 C ATOM 709 O ILE A 57 8.541 4.685 -0.549 1.00 0.00 O ATOM 710 CB ILE A 57 7.215 3.535 2.270 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.315 3.678 3.792 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.521 2.226 1.912 1.00 0.00 C ATOM 713 CD1 ILE A 57 7.985 2.502 4.478 1.00 0.00 C ATOM 0 H ILE A 57 9.200 5.631 1.503 1.00 0.00 H new ATOM 0 HA ILE A 57 9.196 2.745 1.907 1.00 0.00 H new ATOM 0 HB ILE A 57 6.619 4.362 1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 57 7.870 4.587 4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.313 3.802 4.202 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.541 2.192 2.388 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.402 2.161 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.123 1.387 2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.018 2.678 5.553 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.419 1.593 4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.000 2.389 4.098 1.00 0.00 H new ATOM 725 N ARG A 58 8.173 2.460 -0.484 1.00 0.00 N ATOM 726 CA ARG A 58 7.977 2.322 -1.926 1.00 0.00 C ATOM 727 C ARG A 58 6.854 1.329 -2.227 1.00 0.00 C ATOM 728 O ARG A 58 6.790 0.257 -1.625 1.00 0.00 O ATOM 729 CB ARG A 58 9.275 1.856 -2.593 1.00 0.00 C ATOM 730 CG ARG A 58 9.488 2.433 -3.984 1.00 0.00 C ATOM 731 CD ARG A 58 10.064 1.401 -4.942 1.00 0.00 C ATOM 732 NE ARG A 58 11.519 1.285 -4.820 1.00 0.00 N ATOM 733 CZ ARG A 58 12.388 2.150 -5.353 1.00 0.00 C ATOM 734 NH1 ARG A 58 11.958 3.205 -6.041 1.00 0.00 N ATOM 735 NH2 ARG A 58 13.694 1.959 -5.194 1.00 0.00 N ATOM 0 H ARG A 58 8.087 1.586 0.034 1.00 0.00 H new ATOM 0 HA ARG A 58 7.697 3.296 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.118 2.134 -1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.270 0.768 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.539 2.801 -4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 58 10.161 3.288 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.606 0.431 -4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.807 1.675 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 58 11.893 0.494 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.957 3.359 -6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 58 12.629 3.859 -6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 58 14.031 1.154 -4.666 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.359 2.618 -5.600 1.00 0.00 H new ATOM 749 N PHE A 59 5.972 1.691 -3.161 1.00 0.00 N ATOM 750 CA PHE A 59 4.853 0.827 -3.538 1.00 0.00 C ATOM 751 C PHE A 59 4.905 0.480 -5.026 1.00 0.00 C ATOM 752 O PHE A 59 5.283 1.312 -5.854 1.00 0.00 O ATOM 753 CB PHE A 59 3.520 1.503 -3.200 1.00 0.00 C ATOM 754 CG PHE A 59 2.819 0.899 -2.012 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.512 0.632 -0.841 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.466 0.596 -2.068 1.00 0.00 C ATOM 757 CE1 PHE A 59 2.871 0.075 0.250 1.00 0.00 C ATOM 758 CE2 PHE A 59 0.821 0.039 -0.979 1.00 0.00 C ATOM 759 CZ PHE A 59 1.524 -0.222 0.181 1.00 0.00 C ATOM 0 H PHE A 59 6.011 2.575 -3.669 1.00 0.00 H new ATOM 0 HA PHE A 59 4.935 -0.099 -2.968 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.698 2.561 -3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.863 1.444 -4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.565 0.862 -0.780 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.911 0.797 -2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.423 -0.128 1.156 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.233 -0.192 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.021 -0.657 1.032 1.00 0.00 H new ATOM 769 N ARG A 60 4.527 -0.757 -5.357 1.00 0.00 N ATOM 770 CA ARG A 60 4.533 -1.219 -6.743 1.00 0.00 C ATOM 771 C ARG A 60 3.251 -1.976 -7.083 1.00 0.00 C ATOM 772 O ARG A 60 2.952 -3.010 -6.481 1.00 0.00 O ATOM 773 CB ARG A 60 5.746 -2.120 -6.994 1.00 0.00 C ATOM 774 CG ARG A 60 7.073 -1.378 -6.990 1.00 0.00 C ATOM 775 CD ARG A 60 7.846 -1.617 -8.277 1.00 0.00 C ATOM 776 NE ARG A 60 8.996 -0.722 -8.403 1.00 0.00 N ATOM 777 CZ ARG A 60 9.629 -0.475 -9.553 1.00 0.00 C ATOM 778 NH1 ARG A 60 9.232 -1.056 -10.682 1.00 0.00 N ATOM 779 NH2 ARG A 60 10.665 0.356 -9.573 1.00 0.00 N ATOM 0 H ARG A 60 4.213 -1.455 -4.683 1.00 0.00 H new ATOM 0 HA ARG A 60 4.592 -0.341 -7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.773 -2.898 -6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.623 -2.620 -7.955 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.894 -0.310 -6.864 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.671 -1.703 -6.139 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.188 -2.652 -8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.182 -1.475 -9.130 1.00 0.00 H new ATOM 0 HE ARG A 60 9.336 -0.258 -7.561 1.00 0.00 H new ATOM 0 HH11 ARG A 60 8.438 -1.696 -10.674 1.00 0.00 H new ATOM 0 HH12 ARG A 60 9.722 -0.861 -11.555 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.976 0.804 -8.711 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.150 0.546 -10.450 1.00 0.00 H new ATOM 793 N PHE A 61 2.504 -1.461 -8.059 1.00 0.00 N ATOM 794 CA PHE A 61 1.259 -2.091 -8.492 1.00 0.00 C ATOM 795 C PHE A 61 1.447 -2.752 -9.856 1.00 0.00 C ATOM 796 O PHE A 61 1.489 -2.071 -10.883 1.00 0.00 O ATOM 797 CB PHE A 61 0.129 -1.058 -8.554 1.00 0.00 C ATOM 798 CG PHE A 61 -1.225 -1.653 -8.844 1.00 0.00 C ATOM 799 CD1 PHE A 61 -1.685 -2.752 -8.134 1.00 0.00 C ATOM 800 CD2 PHE A 61 -2.037 -1.109 -9.828 1.00 0.00 C ATOM 801 CE1 PHE A 61 -2.927 -3.297 -8.402 1.00 0.00 C ATOM 802 CE2 PHE A 61 -3.279 -1.651 -10.099 1.00 0.00 C ATOM 803 CZ PHE A 61 -3.725 -2.745 -9.384 1.00 0.00 C ATOM 0 H PHE A 61 2.741 -0.608 -8.565 1.00 0.00 H new ATOM 0 HA PHE A 61 0.988 -2.857 -7.766 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.085 -0.524 -7.605 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.364 -0.322 -9.323 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.066 -3.187 -7.363 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -1.695 -0.252 -10.389 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -3.273 -4.154 -7.843 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -3.900 -1.219 -10.870 1.00 0.00 H new ATOM 0 HZ PHE A 61 -4.697 -3.168 -9.593 1.00 0.00 H new ATOM 813 N ASP A 62 1.571 -4.080 -9.853 1.00 0.00 N ATOM 814 CA ASP A 62 1.769 -4.848 -11.085 1.00 0.00 C ATOM 815 C ASP A 62 3.009 -4.359 -11.841 1.00 0.00 C ATOM 816 O ASP A 62 3.016 -4.294 -13.073 1.00 0.00 O ATOM 817 CB ASP A 62 0.525 -4.755 -11.979 1.00 0.00 C ATOM 818 CG ASP A 62 -0.475 -5.862 -11.698 1.00 0.00 C ATOM 819 OD1 ASP A 62 -0.940 -5.964 -10.543 1.00 0.00 O ATOM 820 OD2 ASP A 62 -0.794 -6.625 -12.634 1.00 0.00 O ATOM 0 H ASP A 62 1.538 -4.649 -9.007 1.00 0.00 H new ATOM 0 HA ASP A 62 1.927 -5.892 -10.814 1.00 0.00 H new ATOM 0 HB2 ASP A 62 0.044 -3.788 -11.828 1.00 0.00 H new ATOM 0 HB3 ASP A 62 0.829 -4.800 -13.025 1.00 0.00 H new ATOM 825 N GLY A 63 4.058 -4.015 -11.090 1.00 0.00 N ATOM 826 CA GLY A 63 5.291 -3.536 -11.694 1.00 0.00 C ATOM 827 C GLY A 63 5.224 -2.070 -12.098 1.00 0.00 C ATOM 828 O GLY A 63 5.903 -1.651 -13.037 1.00 0.00 O ATOM 0 H GLY A 63 4.073 -4.061 -10.071 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.112 -3.676 -10.991 1.00 0.00 H new ATOM 0 HA3 GLY A 63 5.517 -4.140 -12.573 1.00 0.00 H new ATOM 832 N GLN A 64 4.407 -1.286 -11.390 1.00 0.00 N ATOM 833 CA GLN A 64 4.262 0.137 -11.687 1.00 0.00 C ATOM 834 C GLN A 64 4.550 0.984 -10.447 1.00 0.00 C ATOM 835 O GLN A 64 3.747 1.021 -9.512 1.00 0.00 O ATOM 836 CB GLN A 64 2.852 0.431 -12.212 1.00 0.00 C ATOM 837 CG GLN A 64 2.459 -0.411 -13.416 1.00 0.00 C ATOM 838 CD GLN A 64 1.524 0.321 -14.360 1.00 0.00 C ATOM 839 OE1 GLN A 64 1.897 0.658 -15.483 1.00 0.00 O ATOM 840 NE2 GLN A 64 0.300 0.572 -13.907 1.00 0.00 N ATOM 0 H GLN A 64 3.838 -1.614 -10.609 1.00 0.00 H new ATOM 0 HA GLN A 64 4.987 0.399 -12.458 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.133 0.261 -11.411 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.787 1.485 -12.480 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.358 -0.706 -13.957 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.979 -1.327 -13.073 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.032 0.275 -12.969 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.372 1.062 -14.498 1.00 0.00 H new ATOM 849 N PRO A 65 5.713 1.673 -10.423 1.00 0.00 N ATOM 850 CA PRO A 65 6.120 2.522 -9.293 1.00 0.00 C ATOM 851 C PRO A 65 5.056 3.549 -8.909 1.00 0.00 C ATOM 852 O PRO A 65 4.552 4.281 -9.763 1.00 0.00 O ATOM 853 CB PRO A 65 7.376 3.231 -9.810 1.00 0.00 C ATOM 854 CG PRO A 65 7.918 2.326 -10.859 1.00 0.00 C ATOM 855 CD PRO A 65 6.726 1.668 -11.497 1.00 0.00 C ATOM 0 HA PRO A 65 6.282 1.933 -8.390 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.136 4.212 -10.219 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.100 3.388 -9.010 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.496 2.885 -11.595 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.588 1.583 -10.425 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.385 2.219 -12.373 1.00 0.00 H new ATOM 0 HD3 PRO A 65 6.956 0.655 -11.827 1.00 0.00 H new ATOM 863 N ILE A 66 4.725 3.596 -7.618 1.00 0.00 N ATOM 864 CA ILE A 66 3.722 4.533 -7.114 1.00 0.00 C ATOM 865 C ILE A 66 4.052 4.996 -5.694 1.00 0.00 C ATOM 866 O ILE A 66 4.587 4.231 -4.887 1.00 0.00 O ATOM 867 CB ILE A 66 2.304 3.915 -7.122 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.322 2.506 -6.516 1.00 0.00 C ATOM 869 CG2 ILE A 66 1.749 3.882 -8.539 1.00 0.00 C ATOM 870 CD1 ILE A 66 0.950 1.986 -6.139 1.00 0.00 C ATOM 0 H ILE A 66 5.137 2.996 -6.903 1.00 0.00 H new ATOM 0 HA ILE A 66 3.739 5.391 -7.787 1.00 0.00 H new ATOM 0 HB ILE A 66 1.653 4.539 -6.510 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.777 1.819 -7.230 1.00 0.00 H new ATOM 0 HG13 ILE A 66 2.955 2.510 -5.629 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.751 3.445 -8.529 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.696 4.897 -8.933 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.402 3.281 -9.172 1.00 0.00 H new ATOM 0 HD11 ILE A 66 1.043 0.985 -5.718 1.00 0.00 H new ATOM 0 HD12 ILE A 66 0.499 2.650 -5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.319 1.948 -7.027 1.00 0.00 H new ATOM 882 N ASN A 67 3.718 6.253 -5.395 1.00 0.00 N ATOM 883 CA ASN A 67 3.963 6.827 -4.071 1.00 0.00 C ATOM 884 C ASN A 67 2.688 6.800 -3.225 1.00 0.00 C ATOM 885 O ASN A 67 1.610 6.453 -3.722 1.00 0.00 O ATOM 886 CB ASN A 67 4.471 8.268 -4.200 1.00 0.00 C ATOM 887 CG ASN A 67 5.655 8.551 -3.295 1.00 0.00 C ATOM 888 OD1 ASN A 67 5.529 9.255 -2.294 1.00 0.00 O ATOM 889 ND2 ASN A 67 6.815 8.004 -3.642 1.00 0.00 N ATOM 0 H ASN A 67 3.276 6.894 -6.054 1.00 0.00 H new ATOM 0 HA ASN A 67 4.724 6.224 -3.575 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.756 8.458 -5.235 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.662 8.958 -3.960 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.645 8.162 -3.070 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.876 7.426 -4.480 1.00 0.00 H new ATOM 896 N GLU A 68 2.807 7.177 -1.948 1.00 0.00 N ATOM 897 CA GLU A 68 1.654 7.198 -1.044 1.00 0.00 C ATOM 898 C GLU A 68 0.742 8.404 -1.318 1.00 0.00 C ATOM 899 O GLU A 68 0.338 9.110 -0.392 1.00 0.00 O ATOM 900 CB GLU A 68 2.112 7.202 0.425 1.00 0.00 C ATOM 901 CG GLU A 68 3.088 8.319 0.772 1.00 0.00 C ATOM 902 CD GLU A 68 4.473 7.801 1.107 1.00 0.00 C ATOM 903 OE1 GLU A 68 5.244 7.519 0.167 1.00 0.00 O ATOM 904 OE2 GLU A 68 4.785 7.675 2.310 1.00 0.00 O ATOM 0 H GLU A 68 3.685 7.470 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 68 1.078 6.292 -1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.235 7.288 1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.579 6.243 0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 68 3.156 9.011 -0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.701 8.884 1.620 1.00 0.00 H new ATOM 911 N THR A 69 0.412 8.628 -2.593 1.00 0.00 N ATOM 912 CA THR A 69 -0.459 9.738 -2.981 1.00 0.00 C ATOM 913 C THR A 69 -1.298 9.391 -4.218 1.00 0.00 C ATOM 914 O THR A 69 -1.831 10.284 -4.881 1.00 0.00 O ATOM 915 CB THR A 69 0.370 11.002 -3.247 1.00 0.00 C ATOM 916 OG1 THR A 69 1.490 10.716 -4.071 1.00 0.00 O ATOM 917 CG2 THR A 69 0.883 11.658 -1.983 1.00 0.00 C ATOM 0 H THR A 69 0.735 8.055 -3.373 1.00 0.00 H new ATOM 0 HA THR A 69 -1.142 9.925 -2.152 1.00 0.00 H new ATOM 0 HB THR A 69 -0.313 11.690 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.000 11.538 -4.227 1.00 0.00 H new ATOM 0 HG21 THR A 69 1.461 12.545 -2.242 1.00 0.00 H new ATOM 0 HG22 THR A 69 0.040 11.945 -1.354 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.518 10.957 -1.441 1.00 0.00 H new ATOM 925 N ASP A 70 -1.415 8.094 -4.527 1.00 0.00 N ATOM 926 CA ASP A 70 -2.188 7.649 -5.687 1.00 0.00 C ATOM 927 C ASP A 70 -3.695 7.755 -5.439 1.00 0.00 C ATOM 928 O ASP A 70 -4.131 8.110 -4.344 1.00 0.00 O ATOM 929 CB ASP A 70 -1.823 6.207 -6.050 1.00 0.00 C ATOM 930 CG ASP A 70 -1.747 5.992 -7.549 1.00 0.00 C ATOM 931 OD1 ASP A 70 -2.802 5.732 -8.168 1.00 0.00 O ATOM 932 OD2 ASP A 70 -0.634 6.093 -8.105 1.00 0.00 O ATOM 0 H ASP A 70 -0.986 7.339 -3.991 1.00 0.00 H new ATOM 0 HA ASP A 70 -1.936 8.307 -6.518 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.863 5.953 -5.600 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.563 5.529 -5.625 1.00 0.00 H new ATOM 937 N THR A 71 -4.481 7.434 -6.471 1.00 0.00 N ATOM 938 CA THR A 71 -5.944 7.479 -6.389 1.00 0.00 C ATOM 939 C THR A 71 -6.592 6.709 -7.545 1.00 0.00 C ATOM 940 O THR A 71 -7.383 5.795 -7.311 1.00 0.00 O ATOM 941 CB THR A 71 -6.468 8.926 -6.375 1.00 0.00 C ATOM 942 OG1 THR A 71 -5.410 9.868 -6.502 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.243 9.262 -5.120 1.00 0.00 C ATOM 0 H THR A 71 -4.125 7.138 -7.380 1.00 0.00 H new ATOM 0 HA THR A 71 -6.219 7.001 -5.449 1.00 0.00 H new ATOM 0 HB THR A 71 -7.138 8.991 -7.232 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.778 10.776 -6.491 1.00 0.00 H new ATOM 0 HG21 THR A 71 -7.586 10.295 -5.170 1.00 0.00 H new ATOM 0 HG22 THR A 71 -8.103 8.598 -5.035 1.00 0.00 H new ATOM 0 HG23 THR A 71 -6.599 9.135 -4.250 1.00 0.00 H new ATOM 951 N PRO A 72 -6.278 7.064 -8.815 1.00 0.00 N ATOM 952 CA PRO A 72 -6.851 6.390 -9.990 1.00 0.00 C ATOM 953 C PRO A 72 -6.775 4.865 -9.897 1.00 0.00 C ATOM 954 O PRO A 72 -7.770 4.174 -10.121 1.00 0.00 O ATOM 955 CB PRO A 72 -5.991 6.902 -11.145 1.00 0.00 C ATOM 956 CG PRO A 72 -5.534 8.246 -10.701 1.00 0.00 C ATOM 957 CD PRO A 72 -5.352 8.150 -9.209 1.00 0.00 C ATOM 0 HA PRO A 72 -7.914 6.606 -10.100 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.147 6.239 -11.336 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -6.564 6.963 -12.070 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -4.600 8.522 -11.191 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -6.267 9.011 -10.956 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.321 7.913 -8.945 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -5.601 9.088 -8.713 1.00 0.00 H new ATOM 965 N ALA A 73 -5.593 4.346 -9.556 1.00 0.00 N ATOM 966 CA ALA A 73 -5.398 2.903 -9.424 1.00 0.00 C ATOM 967 C ALA A 73 -6.153 2.361 -8.210 1.00 0.00 C ATOM 968 O ALA A 73 -6.787 1.304 -8.281 1.00 0.00 O ATOM 969 CB ALA A 73 -3.915 2.571 -9.323 1.00 0.00 C ATOM 0 H ALA A 73 -4.760 4.903 -9.367 1.00 0.00 H new ATOM 0 HA ALA A 73 -5.800 2.423 -10.316 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -3.789 1.493 -9.225 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.403 2.916 -10.221 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.490 3.066 -8.450 1.00 0.00 H new ATOM 975 N GLN A 74 -6.090 3.101 -7.101 1.00 0.00 N ATOM 976 CA GLN A 74 -6.778 2.708 -5.872 1.00 0.00 C ATOM 977 C GLN A 74 -8.279 2.550 -6.120 1.00 0.00 C ATOM 978 O GLN A 74 -8.912 1.641 -5.582 1.00 0.00 O ATOM 979 CB GLN A 74 -6.528 3.744 -4.769 1.00 0.00 C ATOM 980 CG GLN A 74 -6.955 3.280 -3.382 1.00 0.00 C ATOM 981 CD GLN A 74 -8.444 3.444 -3.128 1.00 0.00 C ATOM 982 OE1 GLN A 74 -9.108 4.275 -3.747 1.00 0.00 O ATOM 983 NE2 GLN A 74 -8.975 2.650 -2.205 1.00 0.00 N ATOM 0 H GLN A 74 -5.569 3.975 -7.030 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.380 1.746 -5.548 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.466 3.990 -4.749 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -7.063 4.661 -5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -6.685 2.231 -3.258 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -6.401 3.843 -2.631 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -8.389 1.974 -1.715 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -9.969 2.716 -1.986 1.00 0.00 H new ATOM 992 N LEU A 75 -8.839 3.430 -6.950 1.00 0.00 N ATOM 993 CA LEU A 75 -10.259 3.375 -7.279 1.00 0.00 C ATOM 994 C LEU A 75 -10.533 2.257 -8.280 1.00 0.00 C ATOM 995 O LEU A 75 -11.599 1.641 -8.256 1.00 0.00 O ATOM 996 CB LEU A 75 -10.732 4.718 -7.842 1.00 0.00 C ATOM 997 CG LEU A 75 -11.757 5.458 -6.977 1.00 0.00 C ATOM 998 CD1 LEU A 75 -11.110 5.966 -5.696 1.00 0.00 C ATOM 999 CD2 LEU A 75 -12.385 6.607 -7.758 1.00 0.00 C ATOM 0 H LEU A 75 -8.330 4.188 -7.405 1.00 0.00 H new ATOM 0 HA LEU A 75 -10.814 3.167 -6.365 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -9.864 5.362 -7.981 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.165 4.549 -8.828 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.547 4.758 -6.704 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -11.854 6.489 -5.095 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -10.713 5.123 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -10.299 6.650 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -13.111 7.121 -7.128 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -11.608 7.308 -8.063 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -12.886 6.214 -8.643 1.00 0.00 H new ATOM 1011 N GLU A 76 -9.558 1.989 -9.153 1.00 0.00 N ATOM 1012 CA GLU A 76 -9.693 0.932 -10.153 1.00 0.00 C ATOM 1013 C GLU A 76 -9.947 -0.423 -9.483 1.00 0.00 C ATOM 1014 O GLU A 76 -10.621 -1.285 -10.049 1.00 0.00 O ATOM 1015 CB GLU A 76 -8.438 0.860 -11.033 1.00 0.00 C ATOM 1016 CG GLU A 76 -8.504 1.751 -12.265 1.00 0.00 C ATOM 1017 CD GLU A 76 -7.735 1.183 -13.442 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -6.507 1.404 -13.511 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -8.359 0.519 -14.296 1.00 0.00 O ATOM 0 H GLU A 76 -8.670 2.489 -9.186 1.00 0.00 H new ATOM 0 HA GLU A 76 -10.550 1.171 -10.783 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.570 1.143 -10.437 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.285 -0.172 -11.349 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.546 1.891 -12.551 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.106 2.735 -12.018 1.00 0.00 H new ATOM 1026 N MET A 77 -9.402 -0.601 -8.274 1.00 0.00 N ATOM 1027 CA MET A 77 -9.570 -1.848 -7.523 1.00 0.00 C ATOM 1028 C MET A 77 -11.043 -2.105 -7.188 1.00 0.00 C ATOM 1029 O MET A 77 -11.899 -1.239 -7.388 1.00 0.00 O ATOM 1030 CB MET A 77 -8.747 -1.804 -6.230 1.00 0.00 C ATOM 1031 CG MET A 77 -7.243 -1.760 -6.460 1.00 0.00 C ATOM 1032 SD MET A 77 -6.364 -0.848 -5.175 1.00 0.00 S ATOM 1033 CE MET A 77 -4.664 -1.161 -5.646 1.00 0.00 C ATOM 0 H MET A 77 -8.841 0.104 -7.796 1.00 0.00 H new ATOM 0 HA MET A 77 -9.215 -2.664 -8.153 1.00 0.00 H new ATOM 0 HB2 MET A 77 -9.042 -0.928 -5.652 1.00 0.00 H new ATOM 0 HB3 MET A 77 -8.987 -2.680 -5.627 1.00 0.00 H new ATOM 0 HG2 MET A 77 -6.857 -2.778 -6.505 1.00 0.00 H new ATOM 0 HG3 MET A 77 -7.042 -1.300 -7.428 1.00 0.00 H new ATOM 0 HE1 MET A 77 -3.996 -0.769 -4.879 1.00 0.00 H new ATOM 0 HE2 MET A 77 -4.507 -2.235 -5.749 1.00 0.00 H new ATOM 0 HE3 MET A 77 -4.454 -0.670 -6.596 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.330 -3.304 -6.674 1.00 0.00 N ATOM 1044 CA GLU A 78 -12.698 -3.682 -6.309 1.00 0.00 C ATOM 1045 C GLU A 78 -12.734 -4.431 -4.974 1.00 0.00 C ATOM 1046 O GLU A 78 -13.483 -4.056 -4.070 1.00 0.00 O ATOM 1047 CB GLU A 78 -13.323 -4.540 -7.412 1.00 0.00 C ATOM 1048 CG GLU A 78 -14.803 -4.825 -7.203 1.00 0.00 C ATOM 1049 CD GLU A 78 -15.309 -5.964 -8.068 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -15.305 -5.815 -9.309 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -15.711 -7.003 -7.505 1.00 0.00 O ATOM 0 H GLU A 78 -10.634 -4.029 -6.501 1.00 0.00 H new ATOM 0 HA GLU A 78 -13.278 -2.766 -6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -13.191 -4.037 -8.370 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -12.785 -5.486 -7.472 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -14.978 -5.066 -6.154 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -15.377 -3.925 -7.423 1.00 0.00 H new ATOM 1058 N ASP A 79 -11.929 -5.491 -4.856 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.883 -6.280 -3.626 1.00 0.00 C ATOM 1060 C ASP A 79 -10.559 -7.035 -3.487 1.00 0.00 C ATOM 1061 O ASP A 79 -9.813 -6.814 -2.535 1.00 0.00 O ATOM 1062 CB ASP A 79 -13.051 -7.269 -3.577 1.00 0.00 C ATOM 1063 CG ASP A 79 -13.712 -7.316 -2.211 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -12.982 -7.346 -1.196 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -14.960 -7.326 -2.155 1.00 0.00 O ATOM 0 H ASP A 79 -11.305 -5.819 -5.593 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.965 -5.584 -2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.792 -6.990 -4.327 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.692 -8.264 -3.838 1.00 0.00 H new ATOM 1070 N GLU A 80 -10.279 -7.931 -4.432 1.00 0.00 N ATOM 1071 CA GLU A 80 -9.048 -8.721 -4.402 1.00 0.00 C ATOM 1072 C GLU A 80 -7.969 -8.096 -5.287 1.00 0.00 C ATOM 1073 O GLU A 80 -8.160 -7.933 -6.494 1.00 0.00 O ATOM 1074 CB GLU A 80 -9.335 -10.158 -4.853 1.00 0.00 C ATOM 1075 CG GLU A 80 -9.796 -11.071 -3.724 1.00 0.00 C ATOM 1076 CD GLU A 80 -10.371 -12.386 -4.220 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -9.783 -12.985 -5.146 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -11.409 -12.820 -3.677 1.00 0.00 O ATOM 0 H GLU A 80 -10.887 -8.128 -5.227 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.677 -8.734 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -10.099 -10.140 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -8.434 -10.576 -5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -8.954 -11.276 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.549 -10.553 -3.130 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.833 -7.747 -4.677 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.719 -7.139 -5.407 1.00 0.00 C ATOM 1087 C ASP A 81 -4.377 -7.452 -4.735 1.00 0.00 C ATOM 1088 O ASP A 81 -4.328 -7.796 -3.551 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.915 -5.623 -5.509 1.00 0.00 C ATOM 1090 CG ASP A 81 -6.419 -5.193 -6.874 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -5.600 -5.122 -7.814 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -7.632 -4.926 -7.001 1.00 0.00 O ATOM 0 H ASP A 81 -6.661 -7.875 -3.680 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.703 -7.566 -6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.622 -5.299 -4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -4.969 -5.123 -5.300 1.00 0.00 H new ATOM 1097 N THR A 82 -3.292 -7.334 -5.504 1.00 0.00 N ATOM 1098 CA THR A 82 -1.948 -7.608 -4.993 1.00 0.00 C ATOM 1099 C THR A 82 -1.029 -6.400 -5.162 1.00 0.00 C ATOM 1100 O THR A 82 -1.198 -5.599 -6.084 1.00 0.00 O ATOM 1101 CB THR A 82 -1.337 -8.820 -5.705 1.00 0.00 C ATOM 1102 OG1 THR A 82 -1.794 -8.912 -7.047 1.00 0.00 O ATOM 1103 CG2 THR A 82 -1.646 -10.134 -5.021 1.00 0.00 C ATOM 0 H THR A 82 -3.319 -7.050 -6.483 1.00 0.00 H new ATOM 0 HA THR A 82 -2.043 -7.824 -3.929 1.00 0.00 H new ATOM 0 HB THR A 82 -0.260 -8.654 -5.672 1.00 0.00 H new ATOM 0 HG1 THR A 82 -1.388 -9.693 -7.478 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.184 -10.951 -5.576 1.00 0.00 H new ATOM 0 HG22 THR A 82 -1.251 -10.117 -4.005 1.00 0.00 H new ATOM 0 HG23 THR A 82 -2.725 -10.282 -4.989 1.00 0.00 H new ATOM 1111 N ILE A 83 -0.048 -6.282 -4.263 1.00 0.00 N ATOM 1112 CA ILE A 83 0.913 -5.179 -4.303 1.00 0.00 C ATOM 1113 C ILE A 83 2.301 -5.647 -3.859 1.00 0.00 C ATOM 1114 O ILE A 83 2.452 -6.745 -3.318 1.00 0.00 O ATOM 1115 CB ILE A 83 0.476 -3.996 -3.403 1.00 0.00 C ATOM 1116 CG1 ILE A 83 -1.049 -3.962 -3.247 1.00 0.00 C ATOM 1117 CG2 ILE A 83 0.982 -2.677 -3.974 1.00 0.00 C ATOM 1118 CD1 ILE A 83 -1.542 -2.886 -2.304 1.00 0.00 C ATOM 0 H ILE A 83 0.101 -6.939 -3.497 1.00 0.00 H new ATOM 0 HA ILE A 83 0.950 -4.838 -5.338 1.00 0.00 H new ATOM 0 HB ILE A 83 0.916 -4.140 -2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -1.502 -3.809 -4.227 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -1.390 -4.932 -2.886 1.00 0.00 H new ATOM 0 HG21 ILE A 83 0.666 -1.857 -3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.070 -2.698 -4.028 1.00 0.00 H new ATOM 0 HG23 ILE A 83 0.572 -2.532 -4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 83 -2.630 -2.924 -2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 83 -1.119 -3.049 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 83 -1.233 -1.908 -2.674 1.00 0.00 H new ATOM 1130 N ASP A 84 3.309 -4.803 -4.086 1.00 0.00 N ATOM 1131 CA ASP A 84 4.685 -5.121 -3.711 1.00 0.00 C ATOM 1132 C ASP A 84 5.371 -3.904 -3.096 1.00 0.00 C ATOM 1133 O ASP A 84 5.873 -3.035 -3.814 1.00 0.00 O ATOM 1134 CB ASP A 84 5.474 -5.599 -4.933 1.00 0.00 C ATOM 1135 CG ASP A 84 5.002 -6.948 -5.439 1.00 0.00 C ATOM 1136 OD1 ASP A 84 5.419 -7.977 -4.866 1.00 0.00 O ATOM 1137 OD2 ASP A 84 4.215 -6.975 -6.407 1.00 0.00 O ATOM 0 H ASP A 84 3.196 -3.891 -4.529 1.00 0.00 H new ATOM 0 HA ASP A 84 4.659 -5.920 -2.970 1.00 0.00 H new ATOM 0 HB2 ASP A 84 5.382 -4.863 -5.731 1.00 0.00 H new ATOM 0 HB3 ASP A 84 6.532 -5.661 -4.677 1.00 0.00 H new ATOM 1142 N VAL A 85 5.393 -3.845 -1.766 1.00 0.00 N ATOM 1143 CA VAL A 85 6.023 -2.732 -1.064 1.00 0.00 C ATOM 1144 C VAL A 85 7.536 -2.931 -0.960 1.00 0.00 C ATOM 1145 O VAL A 85 8.010 -3.910 -0.379 1.00 0.00 O ATOM 1146 CB VAL A 85 5.426 -2.527 0.348 1.00 0.00 C ATOM 1147 CG1 VAL A 85 5.671 -3.742 1.233 1.00 0.00 C ATOM 1148 CG2 VAL A 85 5.996 -1.269 0.987 1.00 0.00 C ATOM 0 H VAL A 85 4.983 -4.552 -1.156 1.00 0.00 H new ATOM 0 HA VAL A 85 5.821 -1.837 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 85 4.348 -2.406 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 85 5.240 -3.567 2.219 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.206 -4.619 0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 85 6.743 -3.910 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.566 -1.139 1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 85 7.079 -1.361 1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 85 5.752 -0.405 0.370 1.00 0.00 H new ATOM 1158 N PHE A 86 8.287 -1.993 -1.532 1.00 0.00 N ATOM 1159 CA PHE A 86 9.744 -2.054 -1.513 1.00 0.00 C ATOM 1160 C PHE A 86 10.314 -1.156 -0.420 1.00 0.00 C ATOM 1161 O PHE A 86 9.963 0.021 -0.326 1.00 0.00 O ATOM 1162 CB PHE A 86 10.305 -1.640 -2.876 1.00 0.00 C ATOM 1163 CG PHE A 86 10.783 -2.798 -3.707 1.00 0.00 C ATOM 1164 CD1 PHE A 86 10.005 -3.937 -3.849 1.00 0.00 C ATOM 1165 CD2 PHE A 86 12.012 -2.747 -4.344 1.00 0.00 C ATOM 1166 CE1 PHE A 86 10.444 -5.002 -4.611 1.00 0.00 C ATOM 1167 CE2 PHE A 86 12.456 -3.810 -5.107 1.00 0.00 C ATOM 1168 CZ PHE A 86 11.672 -4.939 -5.241 1.00 0.00 C ATOM 0 H PHE A 86 7.908 -1.179 -2.016 1.00 0.00 H new ATOM 0 HA PHE A 86 10.039 -3.081 -1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 86 9.535 -1.101 -3.428 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.132 -0.947 -2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 86 9.045 -3.992 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 86 12.630 -1.867 -4.243 1.00 0.00 H new ATOM 0 HE1 PHE A 86 9.828 -5.883 -4.714 1.00 0.00 H new ATOM 0 HE2 PHE A 86 13.416 -3.758 -5.599 1.00 0.00 H new ATOM 0 HZ PHE A 86 12.018 -5.771 -5.837 1.00 0.00 H new ATOM 1178 N GLN A 87 11.195 -1.720 0.404 1.00 0.00 N ATOM 1179 CA GLN A 87 11.816 -0.972 1.495 1.00 0.00 C ATOM 1180 C GLN A 87 13.295 -0.715 1.207 1.00 0.00 C ATOM 1181 O GLN A 87 13.982 -1.566 0.638 1.00 0.00 O ATOM 1182 CB GLN A 87 11.671 -1.737 2.814 1.00 0.00 C ATOM 1183 CG GLN A 87 10.250 -2.200 3.106 1.00 0.00 C ATOM 1184 CD GLN A 87 9.456 -1.198 3.926 1.00 0.00 C ATOM 1185 OE1 GLN A 87 10.023 -0.359 4.627 1.00 0.00 O ATOM 1186 NE2 GLN A 87 8.132 -1.284 3.846 1.00 0.00 N ATOM 0 H GLN A 87 11.495 -2.693 0.337 1.00 0.00 H new ATOM 0 HA GLN A 87 11.306 -0.012 1.579 1.00 0.00 H new ATOM 0 HB2 GLN A 87 12.329 -2.606 2.793 1.00 0.00 H new ATOM 0 HB3 GLN A 87 12.010 -1.100 3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 87 9.732 -2.382 2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 87 10.286 -3.150 3.639 1.00 0.00 H new ATOM 0 HE21 GLN A 87 7.702 -1.994 3.253 1.00 0.00 H new ATOM 0 HE22 GLN A 87 7.546 -0.640 4.377 1.00 0.00 H new