USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=21 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 1 MET N :NH3+ -175:sc= 1.09 (180deg=0.277) USER MOD Set 1.2: A 2 ASN : amide:sc= -2.07 K(o=-0.98,f=-4.9) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 52:sc= 0.352 USER MOD Single : A 4 GLN : amide:sc= 1.96 K(o=2,f=-6.1!) USER MOD Single : A 6 MET CE :methyl -175:sc= -1.26 (180deg=-1.37) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 2.5 (180deg=2.42) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.153 (180deg=-1.78!) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= 2.28 (180deg=0.116!) USER MOD Single : A 21 GLN : amide:sc= -0.67 K(o=-0.67,f=-2.2) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0157) USER MOD Single : A 27 MET CE :methyl 154:sc= -0.0456 (180deg=-0.184) USER MOD Single : A 31 SER OG : rot 180:sc= 0.795 USER MOD Single : A 32 ASN : amide:sc= -0.126 K(o=-0.13,f=-5.8!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1.24 K(o=1.2,f=-0.23) USER MOD Single : A 41 SER OG : rot -162:sc= 1.22 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0338 USER MOD Single : A 46 ASN : amide:sc= 1.33 K(o=1.3,f=-3.8!) USER MOD Single : A 49 ASN : amide:sc= -0.466 X(o=-0.47,f=-0.67!) USER MOD Single : A 54 SER OG : rot 80:sc= 1.08 USER MOD Single : A 55 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0187) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 59 CYS SG : rot -25:sc= -0.957 USER MOD Single : A 60 SER OG : rot 114:sc= 1.28 USER MOD Single : A 63 TYR OH : rot -30:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -146:sc= 2.41 (180deg=-2.36!) USER MOD Single : A 70 SER OG : rot -77:sc= 0.789 USER MOD Single : A 71 GLN : amide:sc= 0.851 K(o=0.85,f=-1.2) USER MOD Single : A 72 THR OG1 : rot 12:sc= 0.936 USER MOD Single : A 73 ASN : amide:sc= -0.0277 K(o=-0.028,f=-0.68) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.240 -1.340 13.989 1.00 13.28 N ATOM 2 CA MET A 1 8.701 -1.152 13.970 1.00 12.22 C ATOM 3 C MET A 1 9.216 -2.094 12.888 1.00 11.47 C ATOM 4 O MET A 1 8.736 -3.223 12.833 1.00 12.24 O ATOM 5 CB MET A 1 9.303 -1.444 15.355 1.00 13.32 C ATOM 6 CG MET A 1 10.667 -0.772 15.566 1.00 13.29 C ATOM 7 SD MET A 1 12.004 -1.321 14.477 1.00 13.13 S ATOM 8 CE MET A 1 13.336 -0.227 15.014 1.00 13.60 C ATOM 0 H1 MET A 1 6.811 -0.662 14.651 1.00 13.28 H new ATOM 0 H2 MET A 1 6.857 -1.182 13.035 1.00 13.28 H new ATOM 0 H3 MET A 1 7.019 -2.309 14.295 1.00 13.28 H new ATOM 0 HA MET A 1 8.989 -0.125 13.747 1.00 12.22 H new ATOM 0 HB2 MET A 1 8.612 -1.102 16.126 1.00 13.32 H new ATOM 0 HB3 MET A 1 9.411 -2.522 15.479 1.00 13.32 H new ATOM 0 HG2 MET A 1 10.542 0.304 15.440 1.00 13.29 H new ATOM 0 HG3 MET A 1 10.975 -0.939 16.598 1.00 13.29 H new ATOM 0 HE1 MET A 1 14.236 -0.439 14.437 1.00 13.60 H new ATOM 0 HE2 MET A 1 13.040 0.810 14.857 1.00 13.60 H new ATOM 0 HE3 MET A 1 13.537 -0.391 16.073 1.00 13.60 H new ATOM 17 N ASN A 2 10.013 -1.596 11.938 1.00 10.30 N ATOM 18 CA ASN A 2 10.060 -2.147 10.589 1.00 9.84 C ATOM 19 C ASN A 2 11.387 -1.741 9.959 1.00 8.39 C ATOM 20 O ASN A 2 11.958 -0.719 10.343 1.00 7.94 O ATOM 21 CB ASN A 2 8.915 -1.574 9.723 1.00 10.13 C ATOM 22 CG ASN A 2 7.586 -1.395 10.456 1.00 11.57 C ATOM 23 OD1 ASN A 2 7.458 -0.516 11.309 1.00 11.92 O ATOM 24 ND2 ASN A 2 6.577 -2.207 10.186 1.00 12.85 N ATOM 0 H ASN A 2 10.639 -0.804 12.085 1.00 10.30 H new ATOM 0 HA ASN A 2 9.956 -3.231 10.641 1.00 9.84 H new ATOM 0 HB2 ASN A 2 9.227 -0.609 9.325 1.00 10.13 H new ATOM 0 HB3 ASN A 2 8.758 -2.234 8.870 1.00 10.13 H new ATOM 0 HD21 ASN A 2 5.693 -2.105 10.684 1.00 12.85 H new ATOM 0 HD22 ASN A 2 6.683 -2.935 9.479 1.00 12.85 H new ATOM 31 N THR A 3 11.852 -2.490 8.959 1.00 8.11 N ATOM 32 CA THR A 3 12.989 -2.107 8.138 1.00 7.20 C ATOM 33 C THR A 3 12.551 -0.964 7.220 1.00 5.50 C ATOM 34 O THR A 3 12.318 -1.194 6.033 1.00 5.40 O ATOM 35 CB THR A 3 13.425 -3.336 7.329 1.00 8.30 C ATOM 36 OG1 THR A 3 12.281 -3.896 6.713 1.00 9.15 O ATOM 37 CG2 THR A 3 14.070 -4.392 8.231 1.00 9.62 C ATOM 0 H THR A 3 11.443 -3.387 8.698 1.00 8.11 H new ATOM 0 HA THR A 3 13.830 -1.767 8.741 1.00 7.20 H new ATOM 0 HB THR A 3 14.159 -3.025 6.585 1.00 8.30 H new ATOM 0 HG1 THR A 3 11.795 -3.196 6.229 1.00 9.15 H new ATOM 0 HG21 THR A 3 14.369 -5.251 7.630 1.00 9.62 H new ATOM 0 HG22 THR A 3 14.948 -3.967 8.718 1.00 9.62 H new ATOM 0 HG23 THR A 3 13.353 -4.711 8.988 1.00 9.62 H new ATOM 45 N GLN A 4 12.400 0.235 7.796 1.00 4.72 N ATOM 46 CA GLN A 4 11.726 1.382 7.222 1.00 3.39 C ATOM 47 C GLN A 4 10.214 1.140 7.226 1.00 2.81 C ATOM 48 O GLN A 4 9.747 0.058 6.870 1.00 3.49 O ATOM 49 CB GLN A 4 12.248 1.685 5.813 1.00 3.65 C ATOM 50 CG GLN A 4 11.992 3.148 5.447 1.00 3.86 C ATOM 51 CD GLN A 4 12.120 3.377 3.942 1.00 4.84 C ATOM 52 OE1 GLN A 4 12.634 2.522 3.222 1.00 5.81 O ATOM 53 NE2 GLN A 4 11.589 4.486 3.439 1.00 5.31 N ATOM 0 H GLN A 4 12.769 0.431 8.727 1.00 4.72 H new ATOM 0 HA GLN A 4 11.938 2.261 7.830 1.00 3.39 H new ATOM 0 HB2 GLN A 4 13.316 1.473 5.762 1.00 3.65 H new ATOM 0 HB3 GLN A 4 11.759 1.033 5.090 1.00 3.65 H new ATOM 0 HG2 GLN A 4 10.994 3.438 5.777 1.00 3.86 H new ATOM 0 HG3 GLN A 4 12.701 3.786 5.975 1.00 3.86 H new ATOM 0 HE21 GLN A 4 11.169 5.178 4.060 1.00 5.31 H new ATOM 0 HE22 GLN A 4 11.601 4.646 2.432 1.00 5.31 H new ATOM 62 N LEU A 5 9.426 2.153 7.597 1.00 2.42 N ATOM 63 CA LEU A 5 7.991 2.104 7.363 1.00 2.41 C ATOM 64 C LEU A 5 7.760 2.216 5.856 1.00 1.90 C ATOM 65 O LEU A 5 7.493 3.299 5.340 1.00 2.05 O ATOM 66 CB LEU A 5 7.244 3.208 8.135 1.00 2.81 C ATOM 67 CG LEU A 5 6.912 2.875 9.601 1.00 3.35 C ATOM 68 CD1 LEU A 5 5.920 1.709 9.721 1.00 2.99 C ATOM 69 CD2 LEU A 5 8.165 2.608 10.440 1.00 4.07 C ATOM 0 H LEU A 5 9.757 3.003 8.054 1.00 2.42 H new ATOM 0 HA LEU A 5 7.590 1.161 7.734 1.00 2.41 H new ATOM 0 HB2 LEU A 5 7.847 4.116 8.113 1.00 2.81 H new ATOM 0 HB3 LEU A 5 6.315 3.430 7.611 1.00 2.81 H new ATOM 0 HG LEU A 5 6.431 3.765 10.006 1.00 3.35 H new ATOM 0 HD11 LEU A 5 5.717 1.511 10.773 1.00 2.99 H new ATOM 0 HD12 LEU A 5 4.990 1.969 9.214 1.00 2.99 H new ATOM 0 HD13 LEU A 5 6.348 0.818 9.261 1.00 2.99 H new ATOM 0 HD21 LEU A 5 7.874 2.378 11.465 1.00 4.07 H new ATOM 0 HD22 LEU A 5 8.711 1.763 10.020 1.00 4.07 H new ATOM 0 HD23 LEU A 5 8.803 3.492 10.433 1.00 4.07 H new ATOM 81 N MET A 6 7.837 1.080 5.157 1.00 1.59 N ATOM 82 CA MET A 6 7.395 0.936 3.774 1.00 1.50 C ATOM 83 C MET A 6 6.033 1.616 3.590 1.00 1.05 C ATOM 84 O MET A 6 5.807 2.349 2.627 1.00 1.09 O ATOM 85 CB MET A 6 7.346 -0.559 3.432 1.00 1.83 C ATOM 86 CG MET A 6 6.998 -0.796 1.960 1.00 2.19 C ATOM 87 SD MET A 6 7.384 -2.453 1.344 1.00 2.27 S ATOM 88 CE MET A 6 6.043 -3.408 2.038 1.00 2.01 C ATOM 0 H MET A 6 8.217 0.218 5.549 1.00 1.59 H new ATOM 0 HA MET A 6 8.091 1.423 3.092 1.00 1.50 H new ATOM 0 HB2 MET A 6 8.311 -1.014 3.655 1.00 1.83 H new ATOM 0 HB3 MET A 6 6.607 -1.052 4.064 1.00 1.83 H new ATOM 0 HG2 MET A 6 5.933 -0.611 1.819 1.00 2.19 H new ATOM 0 HG3 MET A 6 7.532 -0.065 1.353 1.00 2.19 H new ATOM 0 HE1 MET A 6 6.196 -4.464 1.817 1.00 2.01 H new ATOM 0 HE2 MET A 6 6.014 -3.263 3.118 1.00 2.01 H new ATOM 0 HE3 MET A 6 5.099 -3.080 1.603 1.00 2.01 H new ATOM 98 N GLY A 7 5.161 1.412 4.577 1.00 1.01 N ATOM 99 CA GLY A 7 3.920 2.128 4.803 1.00 1.11 C ATOM 100 C GLY A 7 3.914 3.593 4.371 1.00 1.04 C ATOM 101 O GLY A 7 2.935 4.056 3.788 1.00 1.07 O ATOM 0 H GLY A 7 5.320 0.693 5.283 1.00 1.01 H new ATOM 0 HA2 GLY A 7 3.121 1.609 4.274 1.00 1.11 H new ATOM 0 HA3 GLY A 7 3.683 2.080 5.866 1.00 1.11 H new ATOM 105 N GLU A 8 4.985 4.335 4.652 1.00 1.14 N ATOM 106 CA GLU A 8 5.033 5.760 4.378 1.00 1.43 C ATOM 107 C GLU A 8 5.477 6.070 2.944 1.00 1.15 C ATOM 108 O GLU A 8 5.110 7.121 2.424 1.00 1.22 O ATOM 109 CB GLU A 8 5.855 6.486 5.446 1.00 2.24 C ATOM 110 CG GLU A 8 5.189 6.370 6.830 1.00 3.92 C ATOM 111 CD GLU A 8 3.939 7.232 6.995 1.00 5.74 C ATOM 112 OE1 GLU A 8 2.825 6.794 6.619 1.00 6.81 O ATOM 113 OE2 GLU A 8 4.049 8.300 7.629 1.00 6.66 O ATOM 0 H GLU A 8 5.836 3.962 5.073 1.00 1.14 H new ATOM 0 HA GLU A 8 4.017 6.150 4.441 1.00 1.43 H new ATOM 0 HB2 GLU A 8 6.859 6.064 5.486 1.00 2.24 H new ATOM 0 HB3 GLU A 8 5.961 7.537 5.176 1.00 2.24 H new ATOM 0 HG2 GLU A 8 4.924 5.328 7.008 1.00 3.92 H new ATOM 0 HG3 GLU A 8 5.914 6.650 7.595 1.00 3.92 H new ATOM 120 N ARG A 9 6.190 5.171 2.251 1.00 1.15 N ATOM 121 CA ARG A 9 6.357 5.344 0.805 1.00 1.38 C ATOM 122 C ARG A 9 5.099 4.872 0.076 1.00 1.02 C ATOM 123 O ARG A 9 4.696 5.453 -0.931 1.00 1.07 O ATOM 124 CB ARG A 9 7.628 4.700 0.253 1.00 1.95 C ATOM 125 CG ARG A 9 7.726 3.191 0.475 1.00 1.42 C ATOM 126 CD ARG A 9 8.714 2.623 -0.538 1.00 1.74 C ATOM 127 NE ARG A 9 9.202 1.308 -0.141 1.00 1.74 N ATOM 128 CZ ARG A 9 10.154 1.037 0.760 1.00 2.73 C ATOM 129 NH1 ARG A 9 10.839 2.020 1.344 1.00 3.43 N ATOM 130 NH2 ARG A 9 10.394 -0.239 1.076 1.00 3.70 N ATOM 0 H ARG A 9 6.643 4.349 2.650 1.00 1.15 H new ATOM 0 HA ARG A 9 6.489 6.410 0.619 1.00 1.38 H new ATOM 0 HB2 ARG A 9 7.686 4.901 -0.817 1.00 1.95 H new ATOM 0 HB3 ARG A 9 8.492 5.179 0.715 1.00 1.95 H new ATOM 0 HG2 ARG A 9 8.058 2.977 1.491 1.00 1.42 H new ATOM 0 HG3 ARG A 9 6.748 2.725 0.355 1.00 1.42 H new ATOM 0 HD2 ARG A 9 8.234 2.553 -1.514 1.00 1.74 H new ATOM 0 HD3 ARG A 9 9.557 3.306 -0.646 1.00 1.74 H new ATOM 0 HE ARG A 9 8.770 0.506 -0.600 1.00 1.74 H new ATOM 0 HH11 ARG A 9 10.640 2.992 1.106 1.00 3.43 H new ATOM 0 HH12 ARG A 9 11.562 1.801 2.029 1.00 3.43 H new ATOM 0 HH21 ARG A 9 9.856 -0.984 0.633 1.00 3.70 H new ATOM 0 HH22 ARG A 9 11.115 -0.468 1.760 1.00 3.70 H new ATOM 144 N ILE A 10 4.443 3.843 0.617 1.00 0.85 N ATOM 145 CA ILE A 10 3.093 3.481 0.225 1.00 0.86 C ATOM 146 C ILE A 10 2.210 4.736 0.332 1.00 0.76 C ATOM 147 O ILE A 10 1.574 5.115 -0.652 1.00 0.90 O ATOM 148 CB ILE A 10 2.631 2.271 1.063 1.00 1.05 C ATOM 149 CG1 ILE A 10 3.239 0.971 0.509 1.00 1.28 C ATOM 150 CG2 ILE A 10 1.108 2.177 1.124 1.00 1.10 C ATOM 151 CD1 ILE A 10 3.075 -0.233 1.444 1.00 1.55 C ATOM 0 H ILE A 10 4.839 3.241 1.339 1.00 0.85 H new ATOM 0 HA ILE A 10 3.027 3.151 -0.812 1.00 0.86 H new ATOM 0 HB ILE A 10 2.988 2.415 2.083 1.00 1.05 H new ATOM 0 HG12 ILE A 10 2.773 0.742 -0.449 1.00 1.28 H new ATOM 0 HG13 ILE A 10 4.300 1.129 0.318 1.00 1.28 H new ATOM 0 HG21 ILE A 10 0.820 1.313 1.723 1.00 1.10 H new ATOM 0 HG22 ILE A 10 0.705 3.083 1.578 1.00 1.10 H new ATOM 0 HG23 ILE A 10 0.709 2.068 0.115 1.00 1.10 H new ATOM 0 HD11 ILE A 10 3.528 -1.113 0.987 1.00 1.55 H new ATOM 0 HD12 ILE A 10 3.566 -0.025 2.395 1.00 1.55 H new ATOM 0 HD13 ILE A 10 2.015 -0.418 1.616 1.00 1.55 H new ATOM 163 N ARG A 11 2.209 5.416 1.488 1.00 0.74 N ATOM 164 CA ARG A 11 1.537 6.702 1.655 1.00 0.93 C ATOM 165 C ARG A 11 1.987 7.677 0.578 1.00 0.88 C ATOM 166 O ARG A 11 1.154 8.302 -0.063 1.00 1.03 O ATOM 167 CB ARG A 11 1.799 7.328 3.032 1.00 1.15 C ATOM 168 CG ARG A 11 1.200 8.743 3.134 1.00 1.58 C ATOM 169 CD ARG A 11 1.238 9.323 4.555 1.00 1.98 C ATOM 170 NE ARG A 11 -0.084 9.230 5.193 1.00 3.10 N ATOM 171 CZ ARG A 11 -0.549 8.169 5.864 1.00 3.85 C ATOM 172 NH1 ARG A 11 0.253 7.179 6.248 1.00 3.61 N ATOM 173 NH2 ARG A 11 -1.846 8.063 6.153 1.00 5.41 N ATOM 0 H ARG A 11 2.677 5.084 2.332 1.00 0.74 H new ATOM 0 HA ARG A 11 0.468 6.508 1.569 1.00 0.93 H new ATOM 0 HB2 ARG A 11 1.370 6.694 3.808 1.00 1.15 H new ATOM 0 HB3 ARG A 11 2.873 7.373 3.214 1.00 1.15 H new ATOM 0 HG2 ARG A 11 1.744 9.408 2.464 1.00 1.58 H new ATOM 0 HG3 ARG A 11 0.167 8.717 2.788 1.00 1.58 H new ATOM 0 HD2 ARG A 11 1.974 8.785 5.153 1.00 1.98 H new ATOM 0 HD3 ARG A 11 1.557 10.365 4.519 1.00 1.98 H new ATOM 0 HE ARG A 11 -0.698 10.041 5.118 1.00 3.10 H new ATOM 0 HH11 ARG A 11 1.249 7.217 6.032 1.00 3.61 H new ATOM 0 HH12 ARG A 11 -0.128 6.382 6.758 1.00 3.61 H new ATOM 0 HH21 ARG A 11 -2.495 8.795 5.862 1.00 5.41 H new ATOM 0 HH22 ARG A 11 -2.190 7.250 6.665 1.00 5.41 H new ATOM 187 N ALA A 12 3.295 7.850 0.411 1.00 0.76 N ATOM 188 CA ALA A 12 3.839 8.792 -0.559 1.00 0.82 C ATOM 189 C ALA A 12 3.192 8.585 -1.928 1.00 0.77 C ATOM 190 O ALA A 12 2.687 9.532 -2.538 1.00 0.88 O ATOM 191 CB ALA A 12 5.361 8.667 -0.649 1.00 0.90 C ATOM 0 H ALA A 12 4.004 7.343 0.942 1.00 0.76 H new ATOM 0 HA ALA A 12 3.607 9.802 -0.221 1.00 0.82 H new ATOM 0 HB1 ALA A 12 5.742 9.381 -1.380 1.00 0.90 H new ATOM 0 HB2 ALA A 12 5.801 8.876 0.326 1.00 0.90 H new ATOM 0 HB3 ALA A 12 5.625 7.656 -0.958 1.00 0.90 H new ATOM 197 N ARG A 13 3.181 7.347 -2.432 1.00 0.72 N ATOM 198 CA ARG A 13 2.607 7.121 -3.751 1.00 0.83 C ATOM 199 C ARG A 13 1.079 7.244 -3.741 1.00 0.86 C ATOM 200 O ARG A 13 0.483 7.822 -4.651 1.00 0.96 O ATOM 201 CB ARG A 13 3.097 5.840 -4.425 1.00 1.14 C ATOM 202 CG ARG A 13 2.798 5.987 -5.905 1.00 1.86 C ATOM 203 CD ARG A 13 3.666 5.019 -6.682 1.00 1.54 C ATOM 204 NE ARG A 13 3.237 5.119 -8.063 1.00 1.84 N ATOM 205 CZ ARG A 13 3.967 5.471 -9.135 1.00 2.27 C ATOM 206 NH1 ARG A 13 5.190 5.991 -8.976 1.00 2.73 N ATOM 207 NH2 ARG A 13 3.480 5.300 -10.366 1.00 3.32 N ATOM 0 H ARG A 13 3.549 6.519 -1.964 1.00 0.72 H new ATOM 0 HA ARG A 13 2.984 7.927 -4.381 1.00 0.83 H new ATOM 0 HB2 ARG A 13 4.165 5.698 -4.258 1.00 1.14 H new ATOM 0 HB3 ARG A 13 2.591 4.967 -4.012 1.00 1.14 H new ATOM 0 HG2 ARG A 13 1.744 5.786 -6.098 1.00 1.86 H new ATOM 0 HG3 ARG A 13 2.992 7.010 -6.229 1.00 1.86 H new ATOM 0 HD2 ARG A 13 4.721 5.274 -6.582 1.00 1.54 H new ATOM 0 HD3 ARG A 13 3.547 4.002 -6.309 1.00 1.54 H new ATOM 0 HE ARG A 13 2.259 4.894 -8.244 1.00 1.84 H new ATOM 0 HH11 ARG A 13 5.571 6.121 -8.039 1.00 2.73 H new ATOM 0 HH12 ARG A 13 5.741 6.257 -9.792 1.00 2.73 H new ATOM 0 HH21 ARG A 13 2.550 4.901 -10.496 1.00 3.32 H new ATOM 0 HH22 ARG A 13 4.037 5.569 -11.177 1.00 3.32 H new ATOM 221 N ARG A 14 0.442 6.756 -2.678 1.00 0.85 N ATOM 222 CA ARG A 14 -0.983 6.933 -2.431 1.00 0.91 C ATOM 223 C ARG A 14 -1.357 8.414 -2.523 1.00 0.98 C ATOM 224 O ARG A 14 -2.394 8.752 -3.084 1.00 1.01 O ATOM 225 CB ARG A 14 -1.273 6.328 -1.052 1.00 0.95 C ATOM 226 CG ARG A 14 -2.734 6.207 -0.615 1.00 0.97 C ATOM 227 CD ARG A 14 -2.784 5.473 0.741 1.00 1.29 C ATOM 228 NE ARG A 14 -2.177 4.133 0.641 1.00 2.64 N ATOM 229 CZ ARG A 14 -2.038 3.223 1.618 1.00 3.55 C ATOM 230 NH1 ARG A 14 -2.147 3.554 2.899 1.00 3.77 N ATOM 231 NH2 ARG A 14 -1.793 1.945 1.309 1.00 5.15 N ATOM 0 H ARG A 14 0.913 6.217 -1.952 1.00 0.85 H new ATOM 0 HA ARG A 14 -1.592 6.427 -3.180 1.00 0.91 H new ATOM 0 HB2 ARG A 14 -0.833 5.331 -1.025 1.00 0.95 H new ATOM 0 HB3 ARG A 14 -0.750 6.928 -0.307 1.00 0.95 H new ATOM 0 HG2 ARG A 14 -3.185 7.195 -0.527 1.00 0.97 H new ATOM 0 HG3 ARG A 14 -3.308 5.660 -1.363 1.00 0.97 H new ATOM 0 HD2 ARG A 14 -2.258 6.059 1.495 1.00 1.29 H new ATOM 0 HD3 ARG A 14 -3.819 5.383 1.072 1.00 1.29 H new ATOM 0 HE ARG A 14 -1.821 3.867 -0.277 1.00 2.64 H new ATOM 0 HH11 ARG A 14 -2.341 4.520 3.161 1.00 3.77 H new ATOM 0 HH12 ARG A 14 -2.037 2.842 3.621 1.00 3.77 H new ATOM 0 HH21 ARG A 14 -1.712 1.663 0.332 1.00 5.15 H new ATOM 0 HH22 ARG A 14 -1.687 1.252 2.050 1.00 5.15 H new ATOM 245 N LYS A 15 -0.505 9.282 -1.970 1.00 1.05 N ATOM 246 CA LYS A 15 -0.539 10.739 -1.982 1.00 1.15 C ATOM 247 C LYS A 15 -0.008 11.363 -3.291 1.00 1.22 C ATOM 248 O LYS A 15 -0.034 12.588 -3.444 1.00 1.61 O ATOM 249 CB LYS A 15 0.254 11.212 -0.748 1.00 1.09 C ATOM 250 CG LYS A 15 0.153 12.713 -0.421 1.00 1.60 C ATOM 251 CD LYS A 15 1.532 13.386 -0.255 1.00 2.18 C ATOM 252 CE LYS A 15 1.623 14.708 -1.025 1.00 3.61 C ATOM 253 NZ LYS A 15 1.734 14.482 -2.479 1.00 4.95 N ATOM 0 H LYS A 15 0.305 8.943 -1.452 1.00 1.05 H new ATOM 0 HA LYS A 15 -1.574 11.078 -1.937 1.00 1.15 H new ATOM 0 HB2 LYS A 15 -0.088 10.647 0.119 1.00 1.09 H new ATOM 0 HB3 LYS A 15 1.304 10.962 -0.897 1.00 1.09 H new ATOM 0 HG2 LYS A 15 -0.398 13.216 -1.215 1.00 1.60 H new ATOM 0 HG3 LYS A 15 -0.421 12.842 0.496 1.00 1.60 H new ATOM 0 HD2 LYS A 15 1.721 13.569 0.803 1.00 2.18 H new ATOM 0 HD3 LYS A 15 2.311 12.708 -0.605 1.00 2.18 H new ATOM 0 HE2 LYS A 15 0.741 15.313 -0.816 1.00 3.61 H new ATOM 0 HE3 LYS A 15 2.487 15.274 -0.677 1.00 3.61 H new ATOM 0 HZ1 LYS A 15 1.759 15.398 -2.972 1.00 4.95 H new ATOM 0 HZ2 LYS A 15 2.607 13.955 -2.683 1.00 4.95 H new ATOM 0 HZ3 LYS A 15 0.914 13.934 -2.809 1.00 4.95 H new ATOM 267 N LYS A 16 0.511 10.561 -4.227 1.00 1.26 N ATOM 268 CA LYS A 16 0.743 10.973 -5.610 1.00 1.32 C ATOM 269 C LYS A 16 -0.620 10.954 -6.300 1.00 1.14 C ATOM 270 O LYS A 16 -1.126 11.972 -6.784 1.00 1.04 O ATOM 271 CB LYS A 16 1.740 10.011 -6.302 1.00 1.50 C ATOM 272 CG LYS A 16 2.753 10.709 -7.221 1.00 1.79 C ATOM 273 CD LYS A 16 3.755 11.667 -6.546 1.00 2.36 C ATOM 274 CE LYS A 16 4.479 11.100 -5.312 1.00 3.29 C ATOM 275 NZ LYS A 16 3.742 11.358 -4.061 1.00 4.71 N ATOM 0 H LYS A 16 0.784 9.596 -4.040 1.00 1.26 H new ATOM 0 HA LYS A 16 1.185 11.968 -5.662 1.00 1.32 H new ATOM 0 HB2 LYS A 16 2.283 9.456 -5.537 1.00 1.50 H new ATOM 0 HB3 LYS A 16 1.178 9.282 -6.886 1.00 1.50 H new ATOM 0 HG2 LYS A 16 3.319 9.941 -7.749 1.00 1.79 H new ATOM 0 HG3 LYS A 16 2.199 11.271 -7.973 1.00 1.79 H new ATOM 0 HD2 LYS A 16 4.503 11.961 -7.282 1.00 2.36 H new ATOM 0 HD3 LYS A 16 3.224 12.572 -6.251 1.00 2.36 H new ATOM 0 HE2 LYS A 16 4.615 10.026 -5.436 1.00 3.29 H new ATOM 0 HE3 LYS A 16 5.473 11.541 -5.243 1.00 3.29 H new ATOM 0 HZ1 LYS A 16 4.379 11.226 -3.249 1.00 4.71 H new ATOM 0 HZ2 LYS A 16 3.384 12.334 -4.064 1.00 4.71 H new ATOM 0 HZ3 LYS A 16 2.943 10.696 -3.986 1.00 4.71 H new ATOM 289 N LEU A 17 -1.241 9.772 -6.282 1.00 1.15 N ATOM 290 CA LEU A 17 -2.545 9.556 -6.886 1.00 1.06 C ATOM 291 C LEU A 17 -3.610 10.345 -6.120 1.00 0.97 C ATOM 292 O LEU A 17 -4.507 10.921 -6.731 1.00 1.07 O ATOM 293 CB LEU A 17 -2.840 8.054 -6.954 1.00 1.05 C ATOM 294 CG LEU A 17 -1.753 7.257 -7.700 1.00 1.09 C ATOM 295 CD1 LEU A 17 -2.200 5.799 -7.818 1.00 1.42 C ATOM 296 CD2 LEU A 17 -1.466 7.801 -9.105 1.00 1.17 C ATOM 0 H LEU A 17 -0.847 8.939 -5.845 1.00 1.15 H new ATOM 0 HA LEU A 17 -2.556 9.928 -7.911 1.00 1.06 H new ATOM 0 HB2 LEU A 17 -2.938 7.663 -5.941 1.00 1.05 H new ATOM 0 HB3 LEU A 17 -3.799 7.900 -7.449 1.00 1.05 H new ATOM 0 HG LEU A 17 -0.833 7.349 -7.123 1.00 1.09 H new ATOM 0 HD11 LEU A 17 -1.437 5.226 -8.345 1.00 1.42 H new ATOM 0 HD12 LEU A 17 -2.344 5.381 -6.822 1.00 1.42 H new ATOM 0 HD13 LEU A 17 -3.138 5.750 -8.372 1.00 1.42 H new ATOM 0 HD21 LEU A 17 -0.692 7.197 -9.578 1.00 1.17 H new ATOM 0 HD22 LEU A 17 -2.376 7.759 -9.704 1.00 1.17 H new ATOM 0 HD23 LEU A 17 -1.126 8.834 -9.033 1.00 1.17 H new ATOM 308 N LYS A 18 -3.426 10.474 -4.804 1.00 0.98 N ATOM 309 CA LYS A 18 -4.268 11.151 -3.818 1.00 0.93 C ATOM 310 C LYS A 18 -5.455 10.263 -3.431 1.00 0.83 C ATOM 311 O LYS A 18 -6.519 10.738 -3.027 1.00 0.81 O ATOM 312 CB LYS A 18 -4.624 12.589 -4.240 1.00 0.99 C ATOM 313 CG LYS A 18 -3.334 13.412 -4.411 1.00 1.24 C ATOM 314 CD LYS A 18 -3.502 14.702 -5.226 1.00 1.46 C ATOM 315 CE LYS A 18 -3.968 14.520 -6.682 1.00 2.19 C ATOM 316 NZ LYS A 18 -3.418 13.315 -7.342 1.00 3.24 N ATOM 0 H LYS A 18 -2.603 10.067 -4.360 1.00 0.98 H new ATOM 0 HA LYS A 18 -3.700 11.295 -2.899 1.00 0.93 H new ATOM 0 HB2 LYS A 18 -5.185 12.576 -5.174 1.00 0.99 H new ATOM 0 HB3 LYS A 18 -5.265 13.051 -3.489 1.00 0.99 H new ATOM 0 HG2 LYS A 18 -2.949 13.669 -3.424 1.00 1.24 H new ATOM 0 HG3 LYS A 18 -2.582 12.788 -4.894 1.00 1.24 H new ATOM 0 HD2 LYS A 18 -4.219 15.343 -4.713 1.00 1.46 H new ATOM 0 HD3 LYS A 18 -2.549 15.231 -5.233 1.00 1.46 H new ATOM 0 HE2 LYS A 18 -5.057 14.468 -6.701 1.00 2.19 H new ATOM 0 HE3 LYS A 18 -3.681 15.400 -7.258 1.00 2.19 H new ATOM 0 HZ1 LYS A 18 -3.278 13.507 -8.354 1.00 3.24 H new ATOM 0 HZ2 LYS A 18 -2.507 13.067 -6.907 1.00 3.24 H new ATOM 0 HZ3 LYS A 18 -4.083 12.523 -7.229 1.00 3.24 H new ATOM 330 N ILE A 19 -5.241 8.947 -3.480 1.00 1.00 N ATOM 331 CA ILE A 19 -6.291 7.973 -3.194 1.00 0.95 C ATOM 332 C ILE A 19 -6.567 7.997 -1.688 1.00 0.94 C ATOM 333 O ILE A 19 -5.694 8.366 -0.899 1.00 1.03 O ATOM 334 CB ILE A 19 -5.920 6.580 -3.743 1.00 0.93 C ATOM 335 CG1 ILE A 19 -5.821 6.638 -5.278 1.00 0.99 C ATOM 336 CG2 ILE A 19 -6.982 5.537 -3.366 1.00 0.98 C ATOM 337 CD1 ILE A 19 -5.212 5.369 -5.883 1.00 1.06 C ATOM 0 H ILE A 19 -4.341 8.530 -3.718 1.00 1.00 H new ATOM 0 HA ILE A 19 -7.216 8.235 -3.707 1.00 0.95 H new ATOM 0 HB ILE A 19 -4.964 6.292 -3.307 1.00 0.93 H new ATOM 0 HG12 ILE A 19 -6.816 6.793 -5.696 1.00 0.99 H new ATOM 0 HG13 ILE A 19 -5.217 7.498 -5.566 1.00 0.99 H new ATOM 0 HG21 ILE A 19 -6.695 4.564 -3.766 1.00 0.98 H new ATOM 0 HG22 ILE A 19 -7.061 5.474 -2.281 1.00 0.98 H new ATOM 0 HG23 ILE A 19 -7.945 5.831 -3.784 1.00 0.98 H new ATOM 0 HD11 ILE A 19 -5.168 5.468 -6.968 1.00 1.06 H new ATOM 0 HD12 ILE A 19 -4.205 5.226 -5.490 1.00 1.06 H new ATOM 0 HD13 ILE A 19 -5.829 4.509 -5.622 1.00 1.06 H new ATOM 349 N ARG A 20 -7.808 7.703 -1.295 1.00 0.98 N ATOM 350 CA ARG A 20 -8.269 7.757 0.084 1.00 0.99 C ATOM 351 C ARG A 20 -8.141 6.363 0.714 1.00 0.83 C ATOM 352 O ARG A 20 -8.459 5.360 0.076 1.00 0.73 O ATOM 353 CB ARG A 20 -9.713 8.279 0.118 1.00 1.17 C ATOM 354 CG ARG A 20 -9.957 9.568 -0.695 1.00 1.89 C ATOM 355 CD ARG A 20 -9.210 10.813 -0.188 1.00 3.05 C ATOM 356 NE ARG A 20 -7.777 10.797 -0.539 1.00 4.66 N ATOM 357 CZ ARG A 20 -6.792 11.301 0.219 1.00 6.22 C ATOM 358 NH1 ARG A 20 -7.071 12.217 1.153 1.00 6.50 N ATOM 359 NH2 ARG A 20 -5.539 10.869 0.050 1.00 7.93 N ATOM 0 H ARG A 20 -8.536 7.414 -1.949 1.00 0.98 H new ATOM 0 HA ARG A 20 -7.657 8.444 0.668 1.00 0.99 H new ATOM 0 HB2 ARG A 20 -10.375 7.499 -0.258 1.00 1.17 H new ATOM 0 HB3 ARG A 20 -9.993 8.462 1.155 1.00 1.17 H new ATOM 0 HG2 ARG A 20 -9.667 9.386 -1.730 1.00 1.89 H new ATOM 0 HG3 ARG A 20 -11.026 9.781 -0.696 1.00 1.89 H new ATOM 0 HD2 ARG A 20 -9.673 11.706 -0.608 1.00 3.05 H new ATOM 0 HD3 ARG A 20 -9.314 10.879 0.895 1.00 3.05 H new ATOM 0 HE ARG A 20 -7.515 10.369 -1.427 1.00 4.66 H new ATOM 0 HH11 ARG A 20 -8.032 12.531 1.288 1.00 6.50 H new ATOM 0 HH12 ARG A 20 -6.323 12.601 1.730 1.00 6.50 H new ATOM 0 HH21 ARG A 20 -5.335 10.159 -0.653 1.00 7.93 H new ATOM 0 HH22 ARG A 20 -4.787 11.249 0.624 1.00 7.93 H new ATOM 373 N GLN A 21 -7.649 6.298 1.956 1.00 0.88 N ATOM 374 CA GLN A 21 -7.198 5.063 2.592 1.00 0.84 C ATOM 375 C GLN A 21 -8.278 3.975 2.624 1.00 0.65 C ATOM 376 O GLN A 21 -8.007 2.830 2.275 1.00 0.62 O ATOM 377 CB GLN A 21 -6.671 5.368 4.002 1.00 1.12 C ATOM 378 CG GLN A 21 -5.348 6.150 3.942 1.00 1.50 C ATOM 379 CD GLN A 21 -4.838 6.579 5.316 1.00 1.73 C ATOM 380 OE1 GLN A 21 -4.472 7.739 5.506 1.00 3.15 O ATOM 381 NE2 GLN A 21 -4.803 5.660 6.277 1.00 1.12 N ATOM 0 H GLN A 21 -7.553 7.118 2.555 1.00 0.88 H new ATOM 0 HA GLN A 21 -6.389 4.659 1.984 1.00 0.84 H new ATOM 0 HB2 GLN A 21 -7.413 5.945 4.554 1.00 1.12 H new ATOM 0 HB3 GLN A 21 -6.522 4.436 4.547 1.00 1.12 H new ATOM 0 HG2 GLN A 21 -4.591 5.533 3.457 1.00 1.50 H new ATOM 0 HG3 GLN A 21 -5.485 7.035 3.320 1.00 1.50 H new ATOM 0 HE21 GLN A 21 -5.114 4.708 6.084 1.00 1.12 H new ATOM 0 HE22 GLN A 21 -4.465 5.907 7.207 1.00 1.12 H new ATOM 390 N ALA A 22 -9.498 4.310 3.052 1.00 0.63 N ATOM 391 CA ALA A 22 -10.573 3.327 3.171 1.00 0.71 C ATOM 392 C ALA A 22 -10.931 2.740 1.800 1.00 0.66 C ATOM 393 O ALA A 22 -11.000 1.522 1.626 1.00 0.84 O ATOM 394 CB ALA A 22 -11.791 3.971 3.839 1.00 0.90 C ATOM 0 H ALA A 22 -9.764 5.257 3.322 1.00 0.63 H new ATOM 0 HA ALA A 22 -10.232 2.502 3.797 1.00 0.71 H new ATOM 0 HB1 ALA A 22 -12.590 3.235 3.926 1.00 0.90 H new ATOM 0 HB2 ALA A 22 -11.516 4.327 4.832 1.00 0.90 H new ATOM 0 HB3 ALA A 22 -12.135 4.811 3.235 1.00 0.90 H new ATOM 400 N ALA A 23 -11.146 3.624 0.821 1.00 0.73 N ATOM 401 CA ALA A 23 -11.441 3.237 -0.551 1.00 0.92 C ATOM 402 C ALA A 23 -10.327 2.339 -1.089 1.00 0.85 C ATOM 403 O ALA A 23 -10.590 1.291 -1.677 1.00 0.91 O ATOM 404 CB ALA A 23 -11.613 4.487 -1.418 1.00 1.09 C ATOM 0 H ALA A 23 -11.119 4.633 0.965 1.00 0.73 H new ATOM 0 HA ALA A 23 -12.374 2.673 -0.579 1.00 0.92 H new ATOM 0 HB1 ALA A 23 -11.834 4.191 -2.444 1.00 1.09 H new ATOM 0 HB2 ALA A 23 -12.434 5.089 -1.029 1.00 1.09 H new ATOM 0 HB3 ALA A 23 -10.694 5.072 -1.399 1.00 1.09 H new ATOM 410 N LEU A 24 -9.074 2.740 -0.857 1.00 0.76 N ATOM 411 CA LEU A 24 -7.937 1.917 -1.222 1.00 0.78 C ATOM 412 C LEU A 24 -8.044 0.545 -0.565 1.00 0.59 C ATOM 413 O LEU A 24 -7.942 -0.457 -1.259 1.00 0.69 O ATOM 414 CB LEU A 24 -6.626 2.611 -0.853 1.00 0.87 C ATOM 415 CG LEU A 24 -5.396 1.805 -1.287 1.00 0.97 C ATOM 416 CD1 LEU A 24 -5.218 1.738 -2.805 1.00 1.21 C ATOM 417 CD2 LEU A 24 -4.172 2.488 -0.712 1.00 1.28 C ATOM 0 H LEU A 24 -8.830 3.628 -0.419 1.00 0.76 H new ATOM 0 HA LEU A 24 -7.941 1.775 -2.303 1.00 0.78 H new ATOM 0 HB2 LEU A 24 -6.595 3.595 -1.320 1.00 0.87 H new ATOM 0 HB3 LEU A 24 -6.592 2.768 0.225 1.00 0.87 H new ATOM 0 HG LEU A 24 -5.529 0.785 -0.927 1.00 0.97 H new ATOM 0 HD11 LEU A 24 -4.329 1.153 -3.042 1.00 1.21 H new ATOM 0 HD12 LEU A 24 -6.093 1.267 -3.253 1.00 1.21 H new ATOM 0 HD13 LEU A 24 -5.105 2.746 -3.203 1.00 1.21 H new ATOM 0 HD21 LEU A 24 -3.278 1.937 -1.003 1.00 1.28 H new ATOM 0 HD22 LEU A 24 -4.111 3.507 -1.093 1.00 1.28 H new ATOM 0 HD23 LEU A 24 -4.245 2.511 0.375 1.00 1.28 H new ATOM 429 N GLY A 25 -8.262 0.484 0.751 1.00 0.39 N ATOM 430 CA GLY A 25 -8.466 -0.770 1.466 1.00 0.39 C ATOM 431 C GLY A 25 -9.430 -1.678 0.712 1.00 0.58 C ATOM 432 O GLY A 25 -9.088 -2.813 0.376 1.00 0.63 O ATOM 0 H GLY A 25 -8.301 1.309 1.350 1.00 0.39 H new ATOM 0 HA2 GLY A 25 -7.510 -1.277 1.597 1.00 0.39 H new ATOM 0 HA3 GLY A 25 -8.858 -0.565 2.462 1.00 0.39 H new ATOM 436 N LYS A 26 -10.610 -1.147 0.386 1.00 0.73 N ATOM 437 CA LYS A 26 -11.586 -1.884 -0.400 1.00 0.93 C ATOM 438 C LYS A 26 -11.004 -2.358 -1.739 1.00 0.99 C ATOM 439 O LYS A 26 -11.163 -3.528 -2.078 1.00 1.18 O ATOM 440 CB LYS A 26 -12.867 -1.062 -0.595 1.00 0.97 C ATOM 441 CG LYS A 26 -13.579 -0.817 0.743 1.00 2.85 C ATOM 442 CD LYS A 26 -14.846 0.041 0.588 1.00 3.29 C ATOM 443 CE LYS A 26 -15.868 -0.501 -0.425 1.00 3.19 C ATOM 444 NZ LYS A 26 -16.227 -1.913 -0.176 1.00 4.37 N ATOM 0 H LYS A 26 -10.907 -0.210 0.657 1.00 0.73 H new ATOM 0 HA LYS A 26 -11.850 -2.781 0.161 1.00 0.93 H new ATOM 0 HB2 LYS A 26 -12.622 -0.107 -1.060 1.00 0.97 H new ATOM 0 HB3 LYS A 26 -13.538 -1.585 -1.276 1.00 0.97 H new ATOM 0 HG2 LYS A 26 -13.845 -1.775 1.190 1.00 2.85 H new ATOM 0 HG3 LYS A 26 -12.892 -0.324 1.431 1.00 2.85 H new ATOM 0 HD2 LYS A 26 -15.330 0.129 1.561 1.00 3.29 H new ATOM 0 HD3 LYS A 26 -14.553 1.046 0.286 1.00 3.29 H new ATOM 0 HE2 LYS A 26 -16.770 0.110 -0.387 1.00 3.19 H new ATOM 0 HE3 LYS A 26 -15.460 -0.406 -1.432 1.00 3.19 H new ATOM 0 HZ1 LYS A 26 -16.931 -2.221 -0.877 1.00 4.37 H new ATOM 0 HZ2 LYS A 26 -15.377 -2.507 -0.255 1.00 4.37 H new ATOM 0 HZ3 LYS A 26 -16.627 -2.006 0.780 1.00 4.37 H new ATOM 458 N MET A 27 -10.359 -1.476 -2.512 1.00 0.91 N ATOM 459 CA MET A 27 -9.900 -1.840 -3.853 1.00 1.11 C ATOM 460 C MET A 27 -8.741 -2.848 -3.827 1.00 0.97 C ATOM 461 O MET A 27 -8.702 -3.752 -4.657 1.00 1.19 O ATOM 462 CB MET A 27 -9.631 -0.593 -4.716 1.00 1.37 C ATOM 463 CG MET A 27 -8.184 -0.100 -4.723 1.00 1.25 C ATOM 464 SD MET A 27 -7.836 1.328 -5.789 1.00 1.37 S ATOM 465 CE MET A 27 -9.038 2.557 -5.228 1.00 1.86 C ATOM 0 H MET A 27 -10.146 -0.518 -2.235 1.00 0.91 H new ATOM 0 HA MET A 27 -10.714 -2.372 -4.346 1.00 1.11 H new ATOM 0 HB2 MET A 27 -9.928 -0.811 -5.742 1.00 1.37 H new ATOM 0 HB3 MET A 27 -10.271 0.216 -4.364 1.00 1.37 H new ATOM 0 HG2 MET A 27 -7.904 0.157 -3.702 1.00 1.25 H new ATOM 0 HG3 MET A 27 -7.541 -0.924 -5.032 1.00 1.25 H new ATOM 0 HE1 MET A 27 -8.659 3.558 -5.436 1.00 1.86 H new ATOM 0 HE2 MET A 27 -9.981 2.410 -5.754 1.00 1.86 H new ATOM 0 HE3 MET A 27 -9.199 2.445 -4.156 1.00 1.86 H new ATOM 475 N VAL A 28 -7.788 -2.698 -2.898 1.00 0.66 N ATOM 476 CA VAL A 28 -6.715 -3.672 -2.717 1.00 0.56 C ATOM 477 C VAL A 28 -7.338 -4.996 -2.259 1.00 0.59 C ATOM 478 O VAL A 28 -6.943 -6.062 -2.724 1.00 0.74 O ATOM 479 CB VAL A 28 -5.654 -3.196 -1.700 1.00 0.43 C ATOM 480 CG1 VAL A 28 -4.469 -4.169 -1.694 1.00 0.52 C ATOM 481 CG2 VAL A 28 -5.027 -1.829 -1.999 1.00 0.61 C ATOM 0 H VAL A 28 -7.743 -1.905 -2.259 1.00 0.66 H new ATOM 0 HA VAL A 28 -6.197 -3.799 -3.667 1.00 0.56 H new ATOM 0 HB VAL A 28 -6.202 -3.139 -0.760 1.00 0.43 H new ATOM 0 HG11 VAL A 28 -3.723 -3.829 -0.975 1.00 0.52 H new ATOM 0 HG12 VAL A 28 -4.816 -5.164 -1.414 1.00 0.52 H new ATOM 0 HG13 VAL A 28 -4.024 -4.207 -2.688 1.00 0.52 H new ATOM 0 HG21 VAL A 28 -4.296 -1.587 -1.227 1.00 0.61 H new ATOM 0 HG22 VAL A 28 -4.533 -1.860 -2.970 1.00 0.61 H new ATOM 0 HG23 VAL A 28 -5.806 -1.067 -2.013 1.00 0.61 H new ATOM 491 N GLY A 29 -8.301 -4.912 -1.335 1.00 0.61 N ATOM 492 CA GLY A 29 -8.998 -6.054 -0.767 1.00 0.67 C ATOM 493 C GLY A 29 -8.463 -6.355 0.629 1.00 0.58 C ATOM 494 O GLY A 29 -8.121 -7.496 0.930 1.00 0.59 O ATOM 0 H GLY A 29 -8.620 -4.020 -0.956 1.00 0.61 H new ATOM 0 HA2 GLY A 29 -10.068 -5.849 -0.718 1.00 0.67 H new ATOM 0 HA3 GLY A 29 -8.869 -6.925 -1.410 1.00 0.67 H new ATOM 498 N VAL A 30 -8.405 -5.332 1.487 1.00 0.54 N ATOM 499 CA VAL A 30 -8.025 -5.455 2.887 1.00 0.48 C ATOM 500 C VAL A 30 -8.897 -4.519 3.732 1.00 0.61 C ATOM 501 O VAL A 30 -9.649 -3.707 3.191 1.00 0.69 O ATOM 502 CB VAL A 30 -6.534 -5.128 3.081 1.00 0.34 C ATOM 503 CG1 VAL A 30 -5.579 -6.042 2.322 1.00 0.36 C ATOM 504 CG2 VAL A 30 -6.203 -3.683 2.709 1.00 0.33 C ATOM 0 H VAL A 30 -8.627 -4.374 1.215 1.00 0.54 H new ATOM 0 HA VAL A 30 -8.183 -6.484 3.210 1.00 0.48 H new ATOM 0 HB VAL A 30 -6.379 -5.292 4.147 1.00 0.34 H new ATOM 0 HG11 VAL A 30 -4.551 -5.737 2.518 1.00 0.36 H new ATOM 0 HG12 VAL A 30 -5.722 -7.071 2.651 1.00 0.36 H new ATOM 0 HG13 VAL A 30 -5.781 -5.972 1.253 1.00 0.36 H new ATOM 0 HG21 VAL A 30 -5.139 -3.502 2.863 1.00 0.33 H new ATOM 0 HG22 VAL A 30 -6.452 -3.511 1.662 1.00 0.33 H new ATOM 0 HG23 VAL A 30 -6.781 -3.004 3.336 1.00 0.33 H new ATOM 514 N SER A 31 -8.779 -4.602 5.060 1.00 0.73 N ATOM 515 CA SER A 31 -9.475 -3.706 5.967 1.00 0.84 C ATOM 516 C SER A 31 -8.764 -2.351 6.051 1.00 0.80 C ATOM 517 O SER A 31 -7.576 -2.220 5.752 1.00 0.64 O ATOM 518 CB SER A 31 -9.567 -4.367 7.347 1.00 0.94 C ATOM 519 OG SER A 31 -8.269 -4.657 7.832 1.00 0.97 O ATOM 0 H SER A 31 -8.196 -5.295 5.530 1.00 0.73 H new ATOM 0 HA SER A 31 -10.481 -3.519 5.590 1.00 0.84 H new ATOM 0 HB2 SER A 31 -10.085 -3.706 8.042 1.00 0.94 H new ATOM 0 HB3 SER A 31 -10.153 -5.284 7.282 1.00 0.94 H new ATOM 0 HG SER A 31 -8.336 -5.077 8.715 1.00 0.97 H new ATOM 525 N ASN A 32 -9.493 -1.343 6.533 1.00 1.05 N ATOM 526 CA ASN A 32 -8.917 -0.069 6.944 1.00 1.14 C ATOM 527 C ASN A 32 -7.807 -0.298 7.974 1.00 1.07 C ATOM 528 O ASN A 32 -6.743 0.310 7.875 1.00 0.98 O ATOM 529 CB ASN A 32 -10.007 0.868 7.490 1.00 1.39 C ATOM 530 CG ASN A 32 -10.707 0.320 8.735 1.00 2.43 C ATOM 531 OD1 ASN A 32 -10.808 -0.893 8.914 1.00 3.92 O ATOM 532 ND2 ASN A 32 -11.198 1.198 9.602 1.00 2.60 N ATOM 0 H ASN A 32 -10.505 -1.392 6.648 1.00 1.05 H new ATOM 0 HA ASN A 32 -8.474 0.415 6.073 1.00 1.14 H new ATOM 0 HB2 ASN A 32 -9.561 1.834 7.728 1.00 1.39 H new ATOM 0 HB3 ASN A 32 -10.749 1.043 6.711 1.00 1.39 H new ATOM 0 HD21 ASN A 32 -11.674 0.872 10.443 1.00 2.60 H new ATOM 0 HD22 ASN A 32 -11.099 2.198 9.427 1.00 2.60 H new ATOM 539 N VAL A 33 -8.037 -1.191 8.946 1.00 1.13 N ATOM 540 CA VAL A 33 -7.020 -1.560 9.921 1.00 1.14 C ATOM 541 C VAL A 33 -5.790 -2.077 9.188 1.00 0.90 C ATOM 542 O VAL A 33 -4.696 -1.596 9.444 1.00 0.86 O ATOM 543 CB VAL A 33 -7.534 -2.599 10.935 1.00 1.37 C ATOM 544 CG1 VAL A 33 -6.392 -3.060 11.860 1.00 1.43 C ATOM 545 CG2 VAL A 33 -8.670 -2.011 11.780 1.00 1.62 C ATOM 0 H VAL A 33 -8.928 -1.671 9.072 1.00 1.13 H new ATOM 0 HA VAL A 33 -6.758 -0.672 10.496 1.00 1.14 H new ATOM 0 HB VAL A 33 -7.912 -3.456 10.378 1.00 1.37 H new ATOM 0 HG11 VAL A 33 -6.773 -3.794 12.570 1.00 1.43 H new ATOM 0 HG12 VAL A 33 -5.599 -3.510 11.263 1.00 1.43 H new ATOM 0 HG13 VAL A 33 -5.995 -2.202 12.403 1.00 1.43 H new ATOM 0 HG21 VAL A 33 -9.020 -2.760 12.491 1.00 1.62 H new ATOM 0 HG22 VAL A 33 -8.306 -1.138 12.322 1.00 1.62 H new ATOM 0 HG23 VAL A 33 -9.493 -1.716 11.129 1.00 1.62 H new ATOM 555 N ALA A 34 -5.953 -3.044 8.283 1.00 0.77 N ATOM 556 CA ALA A 34 -4.820 -3.612 7.564 1.00 0.60 C ATOM 557 C ALA A 34 -4.027 -2.521 6.838 1.00 0.46 C ATOM 558 O ALA A 34 -2.808 -2.445 6.986 1.00 0.47 O ATOM 559 CB ALA A 34 -5.306 -4.683 6.595 1.00 0.52 C ATOM 0 H ALA A 34 -6.857 -3.446 8.034 1.00 0.77 H new ATOM 0 HA ALA A 34 -4.145 -4.077 8.283 1.00 0.60 H new ATOM 0 HB1 ALA A 34 -4.454 -5.104 6.061 1.00 0.52 H new ATOM 0 HB2 ALA A 34 -5.812 -5.473 7.150 1.00 0.52 H new ATOM 0 HB3 ALA A 34 -6.000 -4.240 5.881 1.00 0.52 H new ATOM 565 N ILE A 35 -4.710 -1.645 6.087 1.00 0.45 N ATOM 566 CA ILE A 35 -4.038 -0.482 5.510 1.00 0.44 C ATOM 567 C ILE A 35 -3.280 0.292 6.597 1.00 0.49 C ATOM 568 O ILE A 35 -2.106 0.596 6.417 1.00 0.48 O ATOM 569 CB ILE A 35 -5.000 0.448 4.740 1.00 0.55 C ATOM 570 CG1 ILE A 35 -5.708 -0.220 3.552 1.00 0.51 C ATOM 571 CG2 ILE A 35 -4.227 1.656 4.201 1.00 0.62 C ATOM 572 CD1 ILE A 35 -4.778 -0.601 2.392 1.00 0.47 C ATOM 0 H ILE A 35 -5.704 -1.719 5.871 1.00 0.45 H new ATOM 0 HA ILE A 35 -3.324 -0.859 4.778 1.00 0.44 H new ATOM 0 HB ILE A 35 -5.766 0.734 5.460 1.00 0.55 H new ATOM 0 HG12 ILE A 35 -6.215 -1.118 3.905 1.00 0.51 H new ATOM 0 HG13 ILE A 35 -6.478 0.454 3.178 1.00 0.51 H new ATOM 0 HG21 ILE A 35 -4.908 2.311 3.658 1.00 0.62 H new ATOM 0 HG22 ILE A 35 -3.782 2.204 5.032 1.00 0.62 H new ATOM 0 HG23 ILE A 35 -3.440 1.314 3.529 1.00 0.62 H new ATOM 0 HD11 ILE A 35 -5.360 -1.066 1.597 1.00 0.47 H new ATOM 0 HD12 ILE A 35 -4.290 0.295 2.008 1.00 0.47 H new ATOM 0 HD13 ILE A 35 -4.023 -1.302 2.747 1.00 0.47 H new ATOM 584 N SER A 36 -3.935 0.623 7.713 1.00 0.62 N ATOM 585 CA SER A 36 -3.322 1.379 8.803 1.00 0.73 C ATOM 586 C SER A 36 -2.049 0.687 9.316 1.00 0.72 C ATOM 587 O SER A 36 -1.012 1.323 9.493 1.00 0.79 O ATOM 588 CB SER A 36 -4.346 1.580 9.932 1.00 0.97 C ATOM 589 OG SER A 36 -3.974 2.669 10.754 1.00 1.22 O ATOM 0 H SER A 36 -4.909 0.372 7.884 1.00 0.62 H new ATOM 0 HA SER A 36 -3.021 2.357 8.427 1.00 0.73 H new ATOM 0 HB2 SER A 36 -5.334 1.759 9.507 1.00 0.97 H new ATOM 0 HB3 SER A 36 -4.417 0.673 10.532 1.00 0.97 H new ATOM 0 HG SER A 36 -4.638 2.783 11.466 1.00 1.22 H new ATOM 595 N GLN A 37 -2.125 -0.626 9.536 1.00 0.73 N ATOM 596 CA GLN A 37 -1.028 -1.459 10.002 1.00 0.80 C ATOM 597 C GLN A 37 0.134 -1.386 9.017 1.00 0.75 C ATOM 598 O GLN A 37 1.283 -1.214 9.424 1.00 0.90 O ATOM 599 CB GLN A 37 -1.521 -2.904 10.158 1.00 0.84 C ATOM 600 CG GLN A 37 -2.508 -3.046 11.323 1.00 1.01 C ATOM 601 CD GLN A 37 -1.762 -3.091 12.644 1.00 2.12 C ATOM 602 OE1 GLN A 37 -1.636 -2.083 13.331 1.00 3.73 O ATOM 603 NE2 GLN A 37 -1.224 -4.258 12.971 1.00 2.27 N ATOM 0 H GLN A 37 -2.986 -1.153 9.388 1.00 0.73 H new ATOM 0 HA GLN A 37 -0.677 -1.100 10.970 1.00 0.80 H new ATOM 0 HB2 GLN A 37 -2.001 -3.226 9.234 1.00 0.84 H new ATOM 0 HB3 GLN A 37 -0.669 -3.563 10.321 1.00 0.84 H new ATOM 0 HG2 GLN A 37 -3.207 -2.209 11.321 1.00 1.01 H new ATOM 0 HG3 GLN A 37 -3.098 -3.954 11.200 1.00 1.01 H new ATOM 0 HE21 GLN A 37 -1.357 -5.068 12.366 1.00 2.27 H new ATOM 0 HE22 GLN A 37 -0.677 -4.345 13.827 1.00 2.27 H new ATOM 612 N TRP A 38 -0.170 -1.509 7.722 1.00 0.60 N ATOM 613 CA TRP A 38 0.829 -1.347 6.683 1.00 0.61 C ATOM 614 C TRP A 38 1.446 0.052 6.748 1.00 0.64 C ATOM 615 O TRP A 38 2.668 0.172 6.738 1.00 0.81 O ATOM 616 CB TRP A 38 0.211 -1.637 5.306 1.00 0.54 C ATOM 617 CG TRP A 38 -0.207 -3.043 5.024 1.00 0.54 C ATOM 618 CD1 TRP A 38 0.177 -4.172 5.663 1.00 0.66 C ATOM 619 CD2 TRP A 38 -1.041 -3.476 3.921 1.00 0.48 C ATOM 620 NE1 TRP A 38 -0.360 -5.269 5.019 1.00 0.64 N ATOM 621 CE2 TRP A 38 -1.097 -4.895 3.913 1.00 0.54 C ATOM 622 CE3 TRP A 38 -1.706 -2.793 2.889 1.00 0.44 C ATOM 623 CZ2 TRP A 38 -1.767 -5.603 2.906 1.00 0.53 C ATOM 624 CZ3 TRP A 38 -2.339 -3.483 1.846 1.00 0.47 C ATOM 625 CH2 TRP A 38 -2.366 -4.889 1.848 1.00 0.50 C ATOM 0 H TRP A 38 -1.106 -1.721 7.376 1.00 0.60 H new ATOM 0 HA TRP A 38 1.633 -2.065 6.843 1.00 0.61 H new ATOM 0 HB2 TRP A 38 -0.662 -0.995 5.186 1.00 0.54 H new ATOM 0 HB3 TRP A 38 0.932 -1.340 4.544 1.00 0.54 H new ATOM 0 HD1 TRP A 38 0.806 -4.209 6.540 1.00 0.66 H new ATOM 0 HE1 TRP A 38 -0.229 -6.234 5.322 1.00 0.64 H new ATOM 0 HE3 TRP A 38 -1.730 -1.713 2.900 1.00 0.44 H new ATOM 0 HZ2 TRP A 38 -1.824 -6.681 2.940 1.00 0.53 H new ATOM 0 HZ3 TRP A 38 -2.806 -2.935 1.041 1.00 0.47 H new ATOM 0 HH2 TRP A 38 -2.845 -5.421 1.040 1.00 0.50 H new ATOM 636 N GLU A 39 0.621 1.105 6.819 1.00 0.57 N ATOM 637 CA GLU A 39 1.099 2.478 6.911 1.00 0.71 C ATOM 638 C GLU A 39 2.039 2.679 8.103 1.00 0.77 C ATOM 639 O GLU A 39 3.087 3.305 7.961 1.00 1.00 O ATOM 640 CB GLU A 39 -0.048 3.487 7.009 1.00 0.98 C ATOM 641 CG GLU A 39 -0.856 3.660 5.716 1.00 1.35 C ATOM 642 CD GLU A 39 -1.697 4.927 5.762 1.00 1.37 C ATOM 643 OE1 GLU A 39 -1.741 5.552 6.848 1.00 2.15 O ATOM 644 OE2 GLU A 39 -2.181 5.351 4.690 1.00 2.59 O ATOM 0 H GLU A 39 -0.396 1.022 6.814 1.00 0.57 H new ATOM 0 HA GLU A 39 1.649 2.658 5.987 1.00 0.71 H new ATOM 0 HB2 GLU A 39 -0.723 3.174 7.805 1.00 0.98 H new ATOM 0 HB3 GLU A 39 0.360 4.455 7.300 1.00 0.98 H new ATOM 0 HG2 GLU A 39 -0.179 3.700 4.863 1.00 1.35 H new ATOM 0 HG3 GLU A 39 -1.503 2.795 5.569 1.00 1.35 H new ATOM 651 N ARG A 40 1.628 2.231 9.293 1.00 0.77 N ATOM 652 CA ARG A 40 2.330 2.547 10.527 1.00 0.91 C ATOM 653 C ARG A 40 2.061 1.548 11.645 1.00 1.56 C ATOM 654 O ARG A 40 1.619 1.931 12.727 1.00 2.60 O ATOM 655 CB ARG A 40 2.093 4.006 10.946 1.00 2.26 C ATOM 656 CG ARG A 40 0.612 4.414 10.923 1.00 2.14 C ATOM 657 CD ARG A 40 0.362 5.827 11.486 1.00 3.58 C ATOM 658 NE ARG A 40 1.458 6.793 11.261 1.00 5.31 N ATOM 659 CZ ARG A 40 1.970 7.173 10.077 1.00 6.99 C ATOM 660 NH1 ARG A 40 1.479 6.659 8.950 1.00 7.45 N ATOM 661 NH2 ARG A 40 2.977 8.049 10.037 1.00 8.69 N ATOM 0 H ARG A 40 0.804 1.643 9.421 1.00 0.77 H new ATOM 0 HA ARG A 40 3.395 2.447 10.320 1.00 0.91 H new ATOM 0 HB2 ARG A 40 2.488 4.157 11.951 1.00 2.26 H new ATOM 0 HB3 ARG A 40 2.654 4.663 10.281 1.00 2.26 H new ATOM 0 HG2 ARG A 40 0.245 4.369 9.898 1.00 2.14 H new ATOM 0 HG3 ARG A 40 0.034 3.692 11.500 1.00 2.14 H new ATOM 0 HD2 ARG A 40 -0.549 6.224 11.039 1.00 3.58 H new ATOM 0 HD3 ARG A 40 0.182 5.748 12.558 1.00 3.58 H new ATOM 0 HE ARG A 40 1.870 7.217 12.092 1.00 5.31 H new ATOM 0 HH11 ARG A 40 0.718 5.981 8.988 1.00 7.45 H new ATOM 0 HH12 ARG A 40 1.864 6.944 8.049 1.00 7.45 H new ATOM 0 HH21 ARG A 40 3.357 8.429 10.904 1.00 8.69 H new ATOM 0 HH22 ARG A 40 3.366 8.338 9.140 1.00 8.69 H new ATOM 675 N SER A 41 2.438 0.285 11.432 1.00 1.76 N ATOM 676 CA SER A 41 2.768 -0.587 12.548 1.00 2.88 C ATOM 677 C SER A 41 3.898 -1.562 12.214 1.00 1.37 C ATOM 678 O SER A 41 5.056 -1.293 12.537 1.00 1.65 O ATOM 679 CB SER A 41 1.523 -1.285 13.112 1.00 5.08 C ATOM 680 OG SER A 41 1.899 -1.961 14.297 1.00 6.24 O ATOM 0 H SER A 41 2.520 -0.146 10.511 1.00 1.76 H new ATOM 0 HA SER A 41 3.154 0.048 13.345 1.00 2.88 H new ATOM 0 HB2 SER A 41 0.740 -0.556 13.321 1.00 5.08 H new ATOM 0 HB3 SER A 41 1.118 -1.988 12.384 1.00 5.08 H new ATOM 0 HG SER A 41 1.218 -2.629 14.523 1.00 6.24 H new ATOM 686 N GLU A 42 3.591 -2.716 11.619 1.00 1.37 N ATOM 687 CA GLU A 42 4.406 -3.914 11.798 1.00 2.34 C ATOM 688 C GLU A 42 4.523 -4.722 10.507 1.00 2.50 C ATOM 689 O GLU A 42 5.606 -4.819 9.931 1.00 3.65 O ATOM 690 CB GLU A 42 3.862 -4.713 12.994 1.00 3.41 C ATOM 691 CG GLU A 42 2.367 -5.075 12.926 1.00 3.68 C ATOM 692 CD GLU A 42 1.771 -5.196 14.321 1.00 4.33 C ATOM 693 OE1 GLU A 42 2.241 -6.080 15.064 1.00 5.80 O ATOM 694 OE2 GLU A 42 0.864 -4.382 14.611 1.00 3.88 O ATOM 0 H GLU A 42 2.783 -2.844 11.009 1.00 1.37 H new ATOM 0 HA GLU A 42 5.433 -3.634 12.032 1.00 2.34 H new ATOM 0 HB2 GLU A 42 4.437 -5.635 13.084 1.00 3.41 H new ATOM 0 HB3 GLU A 42 4.037 -4.137 13.903 1.00 3.41 H new ATOM 0 HG2 GLU A 42 1.830 -4.312 12.362 1.00 3.68 H new ATOM 0 HG3 GLU A 42 2.241 -6.016 12.390 1.00 3.68 H new ATOM 701 N THR A 43 3.417 -5.302 10.047 1.00 1.88 N ATOM 702 CA THR A 43 3.422 -6.167 8.884 1.00 1.80 C ATOM 703 C THR A 43 3.787 -5.391 7.624 1.00 1.56 C ATOM 704 O THR A 43 3.435 -4.218 7.496 1.00 1.32 O ATOM 705 CB THR A 43 2.028 -6.763 8.689 1.00 1.78 C ATOM 706 OG1 THR A 43 1.068 -5.729 8.828 1.00 1.55 O ATOM 707 CG2 THR A 43 1.722 -7.856 9.715 1.00 2.20 C ATOM 0 H THR A 43 2.498 -5.182 10.473 1.00 1.88 H new ATOM 0 HA THR A 43 4.162 -6.950 9.050 1.00 1.80 H new ATOM 0 HB THR A 43 1.989 -7.211 7.696 1.00 1.78 H new ATOM 0 HG1 THR A 43 0.169 -6.098 8.703 1.00 1.55 H new ATOM 0 HG21 THR A 43 0.721 -8.251 9.539 1.00 2.20 H new ATOM 0 HG22 THR A 43 2.452 -8.660 9.619 1.00 2.20 H new ATOM 0 HG23 THR A 43 1.775 -7.437 10.720 1.00 2.20 H new ATOM 715 N GLU A 44 4.359 -6.111 6.660 1.00 1.72 N ATOM 716 CA GLU A 44 4.402 -5.707 5.268 1.00 1.54 C ATOM 717 C GLU A 44 3.377 -6.579 4.527 1.00 1.18 C ATOM 718 O GLU A 44 3.136 -7.713 4.944 1.00 1.34 O ATOM 719 CB GLU A 44 5.823 -5.889 4.695 1.00 2.09 C ATOM 720 CG GLU A 44 6.833 -4.886 5.287 1.00 2.70 C ATOM 721 CD GLU A 44 8.096 -4.697 4.442 1.00 3.76 C ATOM 722 OE1 GLU A 44 8.313 -5.441 3.458 1.00 4.80 O ATOM 723 OE2 GLU A 44 8.870 -3.758 4.736 1.00 4.33 O ATOM 0 H GLU A 44 4.812 -7.008 6.835 1.00 1.72 H new ATOM 0 HA GLU A 44 4.157 -4.651 5.152 1.00 1.54 H new ATOM 0 HB2 GLU A 44 6.165 -6.904 4.896 1.00 2.09 H new ATOM 0 HB3 GLU A 44 5.792 -5.771 3.612 1.00 2.09 H new ATOM 0 HG2 GLU A 44 6.342 -3.920 5.407 1.00 2.70 H new ATOM 0 HG3 GLU A 44 7.122 -5.223 6.283 1.00 2.70 H new ATOM 730 N PRO A 45 2.754 -6.064 3.458 1.00 0.87 N ATOM 731 CA PRO A 45 1.930 -6.846 2.547 1.00 0.75 C ATOM 732 C PRO A 45 2.781 -7.957 1.924 1.00 0.90 C ATOM 733 O PRO A 45 3.927 -7.710 1.552 1.00 1.23 O ATOM 734 CB PRO A 45 1.487 -5.851 1.469 1.00 0.72 C ATOM 735 CG PRO A 45 2.606 -4.812 1.467 1.00 0.83 C ATOM 736 CD PRO A 45 2.955 -4.726 2.945 1.00 0.87 C ATOM 0 HA PRO A 45 1.080 -7.317 3.042 1.00 0.75 H new ATOM 0 HB2 PRO A 45 1.383 -6.332 0.496 1.00 0.72 H new ATOM 0 HB3 PRO A 45 0.523 -5.403 1.708 1.00 0.72 H new ATOM 0 HG2 PRO A 45 3.457 -5.129 0.864 1.00 0.83 H new ATOM 0 HG3 PRO A 45 2.273 -3.853 1.069 1.00 0.83 H new ATOM 0 HD2 PRO A 45 3.985 -4.399 3.089 1.00 0.87 H new ATOM 0 HD3 PRO A 45 2.318 -4.007 3.459 1.00 0.87 H new ATOM 744 N ASN A 46 2.228 -9.165 1.778 1.00 0.73 N ATOM 745 CA ASN A 46 2.897 -10.252 1.071 1.00 0.84 C ATOM 746 C ASN A 46 2.506 -10.248 -0.397 1.00 0.83 C ATOM 747 O ASN A 46 1.555 -9.579 -0.782 1.00 0.78 O ATOM 748 CB ASN A 46 2.543 -11.612 1.685 1.00 0.95 C ATOM 749 CG ASN A 46 1.084 -11.984 1.416 1.00 1.14 C ATOM 750 OD1 ASN A 46 0.195 -11.154 1.592 1.00 1.61 O ATOM 751 ND2 ASN A 46 0.845 -13.206 0.951 1.00 1.76 N ATOM 0 H ASN A 46 1.309 -9.412 2.146 1.00 0.73 H new ATOM 0 HA ASN A 46 3.972 -10.094 1.163 1.00 0.84 H new ATOM 0 HB2 ASN A 46 3.198 -12.380 1.273 1.00 0.95 H new ATOM 0 HB3 ASN A 46 2.721 -11.585 2.760 1.00 0.95 H new ATOM 0 HD21 ASN A 46 -0.109 -13.488 0.724 1.00 1.76 H new ATOM 0 HD22 ASN A 46 1.615 -13.862 0.821 1.00 1.76 H new ATOM 758 N GLY A 47 3.248 -11.022 -1.192 1.00 0.92 N ATOM 759 CA GLY A 47 3.235 -11.047 -2.653 1.00 0.95 C ATOM 760 C GLY A 47 1.920 -10.601 -3.297 1.00 0.89 C ATOM 761 O GLY A 47 1.884 -9.590 -3.990 1.00 0.87 O ATOM 0 H GLY A 47 3.916 -11.690 -0.806 1.00 0.92 H new ATOM 0 HA2 GLY A 47 4.037 -10.406 -3.019 1.00 0.95 H new ATOM 0 HA3 GLY A 47 3.460 -12.060 -2.986 1.00 0.95 H new ATOM 765 N GLU A 48 0.841 -11.348 -3.072 1.00 0.89 N ATOM 766 CA GLU A 48 -0.474 -11.081 -3.639 1.00 0.86 C ATOM 767 C GLU A 48 -0.970 -9.671 -3.287 1.00 0.80 C ATOM 768 O GLU A 48 -1.363 -8.886 -4.151 1.00 0.82 O ATOM 769 CB GLU A 48 -1.427 -12.186 -3.154 1.00 0.87 C ATOM 770 CG GLU A 48 -1.540 -12.277 -1.620 1.00 1.88 C ATOM 771 CD GLU A 48 -2.000 -13.650 -1.155 1.00 2.76 C ATOM 772 OE1 GLU A 48 -2.879 -14.216 -1.836 1.00 3.65 O ATOM 773 OE2 GLU A 48 -1.444 -14.098 -0.129 1.00 3.63 O ATOM 0 H GLU A 48 0.860 -12.175 -2.476 1.00 0.89 H new ATOM 0 HA GLU A 48 -0.427 -11.100 -4.728 1.00 0.86 H new ATOM 0 HB2 GLU A 48 -2.418 -12.009 -3.573 1.00 0.87 H new ATOM 0 HB3 GLU A 48 -1.084 -13.145 -3.542 1.00 0.87 H new ATOM 0 HG2 GLU A 48 -0.572 -12.050 -1.173 1.00 1.88 H new ATOM 0 HG3 GLU A 48 -2.241 -11.522 -1.264 1.00 1.88 H new ATOM 780 N ASN A 49 -0.937 -9.342 -1.999 1.00 0.77 N ATOM 781 CA ASN A 49 -1.415 -8.070 -1.475 1.00 0.71 C ATOM 782 C ASN A 49 -0.488 -6.937 -1.894 1.00 0.63 C ATOM 783 O ASN A 49 -0.951 -5.841 -2.188 1.00 0.66 O ATOM 784 CB ASN A 49 -1.532 -8.146 0.055 1.00 0.75 C ATOM 785 CG ASN A 49 -2.914 -8.586 0.540 1.00 1.19 C ATOM 786 OD1 ASN A 49 -3.370 -8.147 1.589 1.00 1.79 O ATOM 787 ND2 ASN A 49 -3.606 -9.438 -0.209 1.00 1.18 N ATOM 0 H ASN A 49 -0.570 -9.964 -1.279 1.00 0.77 H new ATOM 0 HA ASN A 49 -2.402 -7.865 -1.889 1.00 0.71 H new ATOM 0 HB2 ASN A 49 -0.784 -8.842 0.435 1.00 0.75 H new ATOM 0 HB3 ASN A 49 -1.301 -7.168 0.478 1.00 0.75 H new ATOM 0 HD21 ASN A 49 -4.535 -9.738 0.086 1.00 1.18 H new ATOM 0 HD22 ASN A 49 -3.208 -9.792 -1.079 1.00 1.18 H new ATOM 794 N LEU A 50 0.816 -7.194 -1.933 1.00 0.60 N ATOM 795 CA LEU A 50 1.825 -6.260 -2.398 1.00 0.55 C ATOM 796 C LEU A 50 1.566 -5.944 -3.870 1.00 0.55 C ATOM 797 O LEU A 50 1.564 -4.779 -4.255 1.00 0.53 O ATOM 798 CB LEU A 50 3.212 -6.883 -2.170 1.00 0.59 C ATOM 799 CG LEU A 50 4.368 -6.026 -2.712 1.00 0.75 C ATOM 800 CD1 LEU A 50 4.410 -4.605 -2.137 1.00 1.37 C ATOM 801 CD2 LEU A 50 5.683 -6.736 -2.390 1.00 1.81 C ATOM 0 H LEU A 50 1.207 -8.087 -1.632 1.00 0.60 H new ATOM 0 HA LEU A 50 1.783 -5.321 -1.846 1.00 0.55 H new ATOM 0 HB2 LEU A 50 3.359 -7.042 -1.102 1.00 0.59 H new ATOM 0 HB3 LEU A 50 3.243 -7.863 -2.646 1.00 0.59 H new ATOM 0 HG LEU A 50 4.213 -5.917 -3.785 1.00 0.75 H new ATOM 0 HD11 LEU A 50 5.252 -4.063 -2.567 1.00 1.37 H new ATOM 0 HD12 LEU A 50 3.483 -4.087 -2.380 1.00 1.37 H new ATOM 0 HD13 LEU A 50 4.525 -4.654 -1.054 1.00 1.37 H new ATOM 0 HD21 LEU A 50 6.518 -6.144 -2.766 1.00 1.81 H new ATOM 0 HD22 LEU A 50 5.779 -6.853 -1.311 1.00 1.81 H new ATOM 0 HD23 LEU A 50 5.692 -7.718 -2.863 1.00 1.81 H new ATOM 813 N LEU A 51 1.317 -6.962 -4.697 1.00 0.59 N ATOM 814 CA LEU A 51 0.936 -6.773 -6.088 1.00 0.62 C ATOM 815 C LEU A 51 -0.341 -5.938 -6.170 1.00 0.61 C ATOM 816 O LEU A 51 -0.377 -4.963 -6.917 1.00 0.65 O ATOM 817 CB LEU A 51 0.768 -8.124 -6.799 1.00 0.69 C ATOM 818 CG LEU A 51 2.109 -8.808 -7.114 1.00 0.67 C ATOM 819 CD1 LEU A 51 1.873 -10.296 -7.398 1.00 1.85 C ATOM 820 CD2 LEU A 51 2.787 -8.173 -8.335 1.00 1.85 C ATOM 0 H LEU A 51 1.376 -7.940 -4.415 1.00 0.59 H new ATOM 0 HA LEU A 51 1.732 -6.233 -6.601 1.00 0.62 H new ATOM 0 HB2 LEU A 51 0.167 -8.785 -6.174 1.00 0.69 H new ATOM 0 HB3 LEU A 51 0.216 -7.974 -7.727 1.00 0.69 H new ATOM 0 HG LEU A 51 2.760 -8.683 -6.249 1.00 0.67 H new ATOM 0 HD11 LEU A 51 2.824 -10.779 -7.621 1.00 1.85 H new ATOM 0 HD12 LEU A 51 1.423 -10.766 -6.524 1.00 1.85 H new ATOM 0 HD13 LEU A 51 1.203 -10.402 -8.252 1.00 1.85 H new ATOM 0 HD21 LEU A 51 3.732 -8.679 -8.531 1.00 1.85 H new ATOM 0 HD22 LEU A 51 2.136 -8.270 -9.204 1.00 1.85 H new ATOM 0 HD23 LEU A 51 2.975 -7.117 -8.139 1.00 1.85 H new ATOM 832 N ALA A 52 -1.382 -6.290 -5.407 1.00 0.62 N ATOM 833 CA ALA A 52 -2.628 -5.528 -5.408 1.00 0.66 C ATOM 834 C ALA A 52 -2.388 -4.066 -5.017 1.00 0.61 C ATOM 835 O ALA A 52 -2.895 -3.156 -5.670 1.00 0.64 O ATOM 836 CB ALA A 52 -3.650 -6.211 -4.495 1.00 0.74 C ATOM 0 H ALA A 52 -1.383 -7.097 -4.783 1.00 0.62 H new ATOM 0 HA ALA A 52 -3.034 -5.512 -6.419 1.00 0.66 H new ATOM 0 HB1 ALA A 52 -4.579 -5.640 -4.498 1.00 0.74 H new ATOM 0 HB2 ALA A 52 -3.844 -7.221 -4.857 1.00 0.74 H new ATOM 0 HB3 ALA A 52 -3.256 -6.259 -3.480 1.00 0.74 H new ATOM 842 N LEU A 53 -1.589 -3.831 -3.976 1.00 0.57 N ATOM 843 CA LEU A 53 -1.180 -2.501 -3.552 1.00 0.56 C ATOM 844 C LEU A 53 -0.499 -1.774 -4.705 1.00 0.51 C ATOM 845 O LEU A 53 -0.929 -0.699 -5.106 1.00 0.53 O ATOM 846 CB LEU A 53 -0.221 -2.603 -2.356 1.00 0.59 C ATOM 847 CG LEU A 53 -0.856 -2.316 -1.001 1.00 0.83 C ATOM 848 CD1 LEU A 53 0.213 -2.646 0.041 1.00 1.16 C ATOM 849 CD2 LEU A 53 -1.275 -0.850 -0.832 1.00 2.12 C ATOM 0 H LEU A 53 -1.203 -4.576 -3.396 1.00 0.57 H new ATOM 0 HA LEU A 53 -2.063 -1.938 -3.250 1.00 0.56 H new ATOM 0 HB2 LEU A 53 0.207 -3.605 -2.336 1.00 0.59 H new ATOM 0 HB3 LEU A 53 0.604 -1.907 -2.509 1.00 0.59 H new ATOM 0 HG LEU A 53 -1.764 -2.910 -0.896 1.00 0.83 H new ATOM 0 HD11 LEU A 53 -0.183 -2.460 1.040 1.00 1.16 H new ATOM 0 HD12 LEU A 53 0.496 -3.695 -0.048 1.00 1.16 H new ATOM 0 HD13 LEU A 53 1.089 -2.019 -0.125 1.00 1.16 H new ATOM 0 HD21 LEU A 53 -1.720 -0.710 0.153 1.00 2.12 H new ATOM 0 HD22 LEU A 53 -0.400 -0.208 -0.929 1.00 2.12 H new ATOM 0 HD23 LEU A 53 -2.003 -0.589 -1.600 1.00 2.12 H new ATOM 861 N SER A 54 0.575 -2.357 -5.232 1.00 0.48 N ATOM 862 CA SER A 54 1.391 -1.739 -6.264 1.00 0.50 C ATOM 863 C SER A 54 0.553 -1.432 -7.505 1.00 0.48 C ATOM 864 O SER A 54 0.698 -0.369 -8.107 1.00 0.54 O ATOM 865 CB SER A 54 2.590 -2.631 -6.584 1.00 0.60 C ATOM 866 OG SER A 54 3.269 -2.950 -5.385 1.00 1.84 O ATOM 0 H SER A 54 0.903 -3.280 -4.949 1.00 0.48 H new ATOM 0 HA SER A 54 1.774 -0.787 -5.897 1.00 0.50 H new ATOM 0 HB2 SER A 54 2.257 -3.543 -7.081 1.00 0.60 H new ATOM 0 HB3 SER A 54 3.264 -2.121 -7.272 1.00 0.60 H new ATOM 0 HG SER A 54 2.798 -3.677 -4.926 1.00 1.84 H new ATOM 872 N LYS A 55 -0.362 -2.342 -7.853 1.00 0.48 N ATOM 873 CA LYS A 55 -1.348 -2.131 -8.896 1.00 0.49 C ATOM 874 C LYS A 55 -2.207 -0.916 -8.550 1.00 0.60 C ATOM 875 O LYS A 55 -2.294 0.009 -9.355 1.00 0.72 O ATOM 876 CB LYS A 55 -2.185 -3.406 -9.088 1.00 0.54 C ATOM 877 CG LYS A 55 -3.195 -3.319 -10.244 1.00 1.96 C ATOM 878 CD LYS A 55 -2.561 -3.071 -11.624 1.00 3.16 C ATOM 879 CE LYS A 55 -1.420 -4.037 -11.983 1.00 4.17 C ATOM 880 NZ LYS A 55 -1.815 -5.455 -11.860 1.00 4.72 N ATOM 0 H LYS A 55 -0.432 -3.256 -7.406 1.00 0.48 H new ATOM 0 HA LYS A 55 -0.854 -1.923 -9.845 1.00 0.49 H new ATOM 0 HB2 LYS A 55 -1.514 -4.246 -9.267 1.00 0.54 H new ATOM 0 HB3 LYS A 55 -2.722 -3.619 -8.164 1.00 0.54 H new ATOM 0 HG2 LYS A 55 -3.767 -4.246 -10.282 1.00 1.96 H new ATOM 0 HG3 LYS A 55 -3.902 -2.517 -10.033 1.00 1.96 H new ATOM 0 HD2 LYS A 55 -3.337 -3.146 -12.385 1.00 3.16 H new ATOM 0 HD3 LYS A 55 -2.180 -2.050 -11.657 1.00 3.16 H new ATOM 0 HE2 LYS A 55 -1.092 -3.842 -13.004 1.00 4.17 H new ATOM 0 HE3 LYS A 55 -0.567 -3.844 -11.332 1.00 4.17 H new ATOM 0 HZ1 LYS A 55 -1.039 -6.062 -12.194 1.00 4.72 H new ATOM 0 HZ2 LYS A 55 -2.021 -5.673 -10.864 1.00 4.72 H new ATOM 0 HZ3 LYS A 55 -2.663 -5.630 -12.435 1.00 4.72 H new ATOM 894 N ALA A 56 -2.826 -0.887 -7.363 1.00 0.64 N ATOM 895 CA ALA A 56 -3.647 0.255 -6.966 1.00 0.79 C ATOM 896 C ALA A 56 -2.875 1.580 -6.964 1.00 0.78 C ATOM 897 O ALA A 56 -3.412 2.636 -7.286 1.00 0.91 O ATOM 898 CB ALA A 56 -4.323 -0.024 -5.624 1.00 0.88 C ATOM 0 H ALA A 56 -2.773 -1.634 -6.670 1.00 0.64 H new ATOM 0 HA ALA A 56 -4.422 0.379 -7.722 1.00 0.79 H new ATOM 0 HB1 ALA A 56 -4.932 0.834 -5.338 1.00 0.88 H new ATOM 0 HB2 ALA A 56 -4.957 -0.906 -5.712 1.00 0.88 H new ATOM 0 HB3 ALA A 56 -3.563 -0.199 -4.863 1.00 0.88 H new ATOM 904 N LEU A 57 -1.595 1.496 -6.626 1.00 0.69 N ATOM 905 CA LEU A 57 -0.635 2.598 -6.608 1.00 0.72 C ATOM 906 C LEU A 57 0.002 2.840 -7.989 1.00 0.75 C ATOM 907 O LEU A 57 0.867 3.711 -8.123 1.00 0.87 O ATOM 908 CB LEU A 57 0.435 2.323 -5.541 1.00 0.71 C ATOM 909 CG LEU A 57 -0.128 2.227 -4.112 1.00 0.74 C ATOM 910 CD1 LEU A 57 0.948 1.653 -3.186 1.00 0.99 C ATOM 911 CD2 LEU A 57 -0.572 3.590 -3.577 1.00 0.95 C ATOM 0 H LEU A 57 -1.174 0.612 -6.342 1.00 0.69 H new ATOM 0 HA LEU A 57 -1.170 3.513 -6.355 1.00 0.72 H new ATOM 0 HB2 LEU A 57 0.947 1.392 -5.784 1.00 0.71 H new ATOM 0 HB3 LEU A 57 1.182 3.116 -5.575 1.00 0.71 H new ATOM 0 HG LEU A 57 -1.003 1.577 -4.141 1.00 0.74 H new ATOM 0 HD11 LEU A 57 0.555 1.582 -2.172 1.00 0.99 H new ATOM 0 HD12 LEU A 57 1.236 0.661 -3.534 1.00 0.99 H new ATOM 0 HD13 LEU A 57 1.820 2.307 -3.193 1.00 0.99 H new ATOM 0 HD21 LEU A 57 -0.962 3.474 -2.566 1.00 0.95 H new ATOM 0 HD22 LEU A 57 0.280 4.270 -3.562 1.00 0.95 H new ATOM 0 HD23 LEU A 57 -1.350 3.998 -4.222 1.00 0.95 H new ATOM 923 N GLN A 58 -0.426 2.088 -9.011 1.00 0.70 N ATOM 924 CA GLN A 58 0.013 2.184 -10.394 1.00 0.77 C ATOM 925 C GLN A 58 1.538 2.117 -10.502 1.00 0.80 C ATOM 926 O GLN A 58 2.165 3.083 -10.936 1.00 0.93 O ATOM 927 CB GLN A 58 -0.573 3.447 -11.044 1.00 0.93 C ATOM 928 CG GLN A 58 -2.106 3.468 -10.967 1.00 1.04 C ATOM 929 CD GLN A 58 -2.680 4.688 -11.679 1.00 2.01 C ATOM 930 OE1 GLN A 58 -3.225 5.589 -11.052 1.00 2.49 O ATOM 931 NE2 GLN A 58 -2.556 4.736 -13.002 1.00 3.54 N ATOM 0 H GLN A 58 -1.127 1.358 -8.879 1.00 0.70 H new ATOM 0 HA GLN A 58 -0.365 1.324 -10.946 1.00 0.77 H new ATOM 0 HB2 GLN A 58 -0.172 4.331 -10.548 1.00 0.93 H new ATOM 0 HB3 GLN A 58 -0.261 3.498 -12.087 1.00 0.93 H new ATOM 0 HG2 GLN A 58 -2.507 2.560 -11.417 1.00 1.04 H new ATOM 0 HG3 GLN A 58 -2.420 3.472 -9.923 1.00 1.04 H new ATOM 0 HE21 GLN A 58 -2.098 3.972 -13.499 1.00 3.54 H new ATOM 0 HE22 GLN A 58 -2.919 5.537 -13.520 1.00 3.54 H new ATOM 940 N CYS A 59 2.139 0.994 -10.091 1.00 0.74 N ATOM 941 CA CYS A 59 3.590 0.810 -10.042 1.00 0.71 C ATOM 942 C CYS A 59 3.944 -0.661 -9.788 1.00 0.60 C ATOM 943 O CYS A 59 3.049 -1.502 -9.697 1.00 0.58 O ATOM 944 CB CYS A 59 4.186 1.695 -8.948 1.00 0.75 C ATOM 945 SG CYS A 59 3.553 1.111 -7.367 1.00 0.80 S ATOM 0 H CYS A 59 1.619 0.174 -9.778 1.00 0.74 H new ATOM 0 HA CYS A 59 4.011 1.098 -11.005 1.00 0.71 H new ATOM 0 HB2 CYS A 59 5.275 1.645 -8.966 1.00 0.75 H new ATOM 0 HB3 CYS A 59 3.912 2.738 -9.108 1.00 0.75 H new ATOM 0 HG CYS A 59 2.416 0.508 -7.551 1.00 0.80 H new ATOM 951 N SER A 60 5.244 -0.979 -9.724 1.00 0.69 N ATOM 952 CA SER A 60 5.768 -2.333 -9.639 1.00 0.73 C ATOM 953 C SER A 60 5.964 -2.761 -8.172 1.00 0.66 C ATOM 954 O SER A 60 6.060 -1.906 -7.290 1.00 0.71 O ATOM 955 CB SER A 60 7.077 -2.339 -10.437 1.00 0.93 C ATOM 956 OG SER A 60 7.919 -1.308 -9.968 1.00 1.12 O ATOM 0 H SER A 60 5.978 -0.271 -9.731 1.00 0.69 H new ATOM 0 HA SER A 60 5.072 -3.061 -10.057 1.00 0.73 H new ATOM 0 HB2 SER A 60 7.574 -3.304 -10.334 1.00 0.93 H new ATOM 0 HB3 SER A 60 6.869 -2.199 -11.498 1.00 0.93 H new ATOM 0 HG SER A 60 8.714 -1.700 -9.549 1.00 1.12 H new ATOM 962 N PRO A 61 5.998 -4.074 -7.884 1.00 0.65 N ATOM 963 CA PRO A 61 6.099 -4.583 -6.522 1.00 0.66 C ATOM 964 C PRO A 61 7.471 -4.320 -5.902 1.00 0.83 C ATOM 965 O PRO A 61 7.550 -3.966 -4.731 1.00 0.90 O ATOM 966 CB PRO A 61 5.793 -6.080 -6.614 1.00 0.72 C ATOM 967 CG PRO A 61 6.211 -6.437 -8.041 1.00 0.76 C ATOM 968 CD PRO A 61 5.844 -5.176 -8.823 1.00 0.71 C ATOM 0 HA PRO A 61 5.396 -4.072 -5.864 1.00 0.66 H new ATOM 0 HB2 PRO A 61 6.355 -6.652 -5.875 1.00 0.72 H new ATOM 0 HB3 PRO A 61 4.737 -6.286 -6.441 1.00 0.72 H new ATOM 0 HG2 PRO A 61 7.276 -6.659 -8.108 1.00 0.76 H new ATOM 0 HG3 PRO A 61 5.679 -7.313 -8.412 1.00 0.76 H new ATOM 0 HD2 PRO A 61 6.495 -5.048 -9.688 1.00 0.71 H new ATOM 0 HD3 PRO A 61 4.822 -5.231 -9.198 1.00 0.71 H new ATOM 976 N ASP A 62 8.544 -4.505 -6.673 1.00 1.00 N ATOM 977 CA ASP A 62 9.934 -4.321 -6.267 1.00 1.35 C ATOM 978 C ASP A 62 10.159 -2.938 -5.643 1.00 1.28 C ATOM 979 O ASP A 62 10.722 -2.797 -4.555 1.00 1.49 O ATOM 980 CB ASP A 62 10.837 -4.535 -7.496 1.00 1.69 C ATOM 981 CG ASP A 62 10.621 -3.529 -8.628 1.00 1.67 C ATOM 982 OD1 ASP A 62 9.470 -3.043 -8.759 1.00 2.39 O ATOM 983 OD2 ASP A 62 11.604 -3.249 -9.339 1.00 2.33 O ATOM 0 H ASP A 62 8.460 -4.802 -7.645 1.00 1.00 H new ATOM 0 HA ASP A 62 10.186 -5.052 -5.499 1.00 1.35 H new ATOM 0 HB2 ASP A 62 11.878 -4.486 -7.178 1.00 1.69 H new ATOM 0 HB3 ASP A 62 10.669 -5.540 -7.884 1.00 1.69 H new ATOM 988 N TYR A 63 9.686 -1.919 -6.351 1.00 1.13 N ATOM 989 CA TYR A 63 9.741 -0.521 -5.989 1.00 1.07 C ATOM 990 C TYR A 63 9.252 -0.294 -4.569 1.00 0.80 C ATOM 991 O TYR A 63 9.930 0.337 -3.755 1.00 0.97 O ATOM 992 CB TYR A 63 8.917 0.252 -7.034 1.00 1.29 C ATOM 993 CG TYR A 63 8.448 1.639 -6.639 1.00 1.21 C ATOM 994 CD1 TYR A 63 9.320 2.586 -6.072 1.00 2.26 C ATOM 995 CD2 TYR A 63 7.061 1.868 -6.612 1.00 2.03 C ATOM 996 CE1 TYR A 63 8.789 3.698 -5.392 1.00 2.10 C ATOM 997 CE2 TYR A 63 6.536 2.968 -5.922 1.00 2.28 C ATOM 998 CZ TYR A 63 7.398 3.852 -5.265 1.00 1.42 C ATOM 999 OH TYR A 63 6.870 4.825 -4.472 1.00 1.82 O ATOM 0 H TYR A 63 9.226 -2.064 -7.250 1.00 1.13 H new ATOM 0 HA TYR A 63 10.769 -0.159 -5.995 1.00 1.07 H new ATOM 0 HB2 TYR A 63 9.514 0.340 -7.941 1.00 1.29 H new ATOM 0 HB3 TYR A 63 8.041 -0.345 -7.286 1.00 1.29 H new ATOM 0 HD1 TYR A 63 10.389 2.461 -6.158 1.00 2.26 H new ATOM 0 HD2 TYR A 63 6.396 1.191 -7.127 1.00 2.03 H new ATOM 0 HE1 TYR A 63 9.453 4.436 -4.966 1.00 2.10 H new ATOM 0 HE2 TYR A 63 5.469 3.133 -5.897 1.00 2.28 H new ATOM 0 HH TYR A 63 7.481 5.007 -3.727 1.00 1.82 H new ATOM 1009 N LEU A 64 8.062 -0.794 -4.269 1.00 0.76 N ATOM 1010 CA LEU A 64 7.526 -0.644 -2.931 1.00 1.06 C ATOM 1011 C LEU A 64 8.236 -1.583 -1.979 1.00 1.32 C ATOM 1012 O LEU A 64 8.645 -1.128 -0.915 1.00 1.57 O ATOM 1013 CB LEU A 64 6.011 -0.789 -2.936 1.00 1.32 C ATOM 1014 CG LEU A 64 5.471 0.486 -3.594 1.00 1.36 C ATOM 1015 CD1 LEU A 64 4.146 0.161 -4.280 1.00 1.62 C ATOM 1016 CD2 LEU A 64 5.231 1.612 -2.583 1.00 1.72 C ATOM 0 H LEU A 64 7.462 -1.297 -4.922 1.00 0.76 H new ATOM 0 HA LEU A 64 7.719 0.364 -2.564 1.00 1.06 H new ATOM 0 HB2 LEU A 64 5.705 -1.675 -3.492 1.00 1.32 H new ATOM 0 HB3 LEU A 64 5.625 -0.899 -1.922 1.00 1.32 H new ATOM 0 HG LEU A 64 6.220 0.831 -4.307 1.00 1.36 H new ATOM 0 HD11 LEU A 64 3.751 1.060 -4.752 1.00 1.62 H new ATOM 0 HD12 LEU A 64 4.307 -0.606 -5.037 1.00 1.62 H new ATOM 0 HD13 LEU A 64 3.433 -0.203 -3.540 1.00 1.62 H new ATOM 0 HD21 LEU A 64 4.849 2.491 -3.102 1.00 1.72 H new ATOM 0 HD22 LEU A 64 4.504 1.285 -1.840 1.00 1.72 H new ATOM 0 HD23 LEU A 64 6.169 1.862 -2.087 1.00 1.72 H new ATOM 1028 N LEU A 65 8.443 -2.844 -2.364 1.00 1.46 N ATOM 1029 CA LEU A 65 9.162 -3.817 -1.560 1.00 1.87 C ATOM 1030 C LEU A 65 10.381 -3.149 -0.930 1.00 2.26 C ATOM 1031 O LEU A 65 10.387 -2.957 0.288 1.00 2.90 O ATOM 1032 CB LEU A 65 9.511 -5.066 -2.382 1.00 1.79 C ATOM 1033 CG LEU A 65 10.187 -6.190 -1.580 1.00 1.95 C ATOM 1034 CD1 LEU A 65 9.401 -6.583 -0.322 1.00 3.90 C ATOM 1035 CD2 LEU A 65 10.329 -7.422 -2.479 1.00 1.69 C ATOM 0 H LEU A 65 8.110 -3.216 -3.253 1.00 1.46 H new ATOM 0 HA LEU A 65 8.525 -4.170 -0.749 1.00 1.87 H new ATOM 0 HB2 LEU A 65 8.598 -5.456 -2.831 1.00 1.79 H new ATOM 0 HB3 LEU A 65 10.169 -4.774 -3.200 1.00 1.79 H new ATOM 0 HG LEU A 65 11.158 -5.818 -1.254 1.00 1.95 H new ATOM 0 HD11 LEU A 65 9.928 -7.381 0.202 1.00 3.90 H new ATOM 0 HD12 LEU A 65 9.308 -5.718 0.334 1.00 3.90 H new ATOM 0 HD13 LEU A 65 8.408 -6.930 -0.607 1.00 3.90 H new ATOM 0 HD21 LEU A 65 10.808 -8.227 -1.921 1.00 1.69 H new ATOM 0 HD22 LEU A 65 9.342 -7.747 -2.810 1.00 1.69 H new ATOM 0 HD23 LEU A 65 10.938 -7.171 -3.347 1.00 1.69 H new ATOM 1047 N LYS A 66 11.344 -2.688 -1.737 1.00 2.10 N ATOM 1048 CA LYS A 66 12.523 -1.994 -1.225 1.00 2.61 C ATOM 1049 C LYS A 66 13.214 -1.239 -2.371 1.00 1.73 C ATOM 1050 O LYS A 66 14.392 -1.451 -2.644 1.00 2.34 O ATOM 1051 CB LYS A 66 13.464 -2.954 -0.445 1.00 4.39 C ATOM 1052 CG LYS A 66 13.120 -3.159 1.052 1.00 6.56 C ATOM 1053 CD LYS A 66 12.562 -4.553 1.415 1.00 8.33 C ATOM 1054 CE LYS A 66 11.837 -4.564 2.780 1.00 10.29 C ATOM 1055 NZ LYS A 66 10.422 -4.129 2.698 1.00 10.89 N ATOM 0 H LYS A 66 11.326 -2.786 -2.752 1.00 2.10 H new ATOM 0 HA LYS A 66 12.216 -1.250 -0.490 1.00 2.61 H new ATOM 0 HB2 LYS A 66 13.452 -3.926 -0.938 1.00 4.39 H new ATOM 0 HB3 LYS A 66 14.483 -2.573 -0.516 1.00 4.39 H new ATOM 0 HG2 LYS A 66 14.019 -2.980 1.642 1.00 6.56 H new ATOM 0 HG3 LYS A 66 12.390 -2.405 1.347 1.00 6.56 H new ATOM 0 HD2 LYS A 66 11.870 -4.878 0.637 1.00 8.33 H new ATOM 0 HD3 LYS A 66 13.379 -5.274 1.436 1.00 8.33 H new ATOM 0 HE2 LYS A 66 11.876 -5.571 3.196 1.00 10.29 H new ATOM 0 HE3 LYS A 66 12.370 -3.912 3.472 1.00 10.29 H new ATOM 0 HZ1 LYS A 66 10.165 -3.618 3.566 1.00 10.89 H new ATOM 0 HZ2 LYS A 66 10.299 -3.502 1.878 1.00 10.89 H new ATOM 0 HZ3 LYS A 66 9.808 -4.962 2.592 1.00 10.89 H new ATOM 1069 N GLY A 67 12.476 -0.326 -3.014 1.00 1.39 N ATOM 1070 CA GLY A 67 13.001 0.631 -3.982 1.00 2.30 C ATOM 1071 C GLY A 67 12.923 2.046 -3.432 1.00 1.60 C ATOM 1072 O GLY A 67 13.947 2.660 -3.138 1.00 2.01 O ATOM 0 H GLY A 67 11.471 -0.234 -2.868 1.00 1.39 H new ATOM 0 HA2 GLY A 67 14.036 0.384 -4.221 1.00 2.30 H new ATOM 0 HA3 GLY A 67 12.435 0.564 -4.911 1.00 2.30 H new ATOM 1076 N ASP A 68 11.689 2.529 -3.277 1.00 1.43 N ATOM 1077 CA ASP A 68 11.391 3.849 -2.713 1.00 2.43 C ATOM 1078 C ASP A 68 11.716 5.001 -3.670 1.00 2.52 C ATOM 1079 O ASP A 68 12.591 4.906 -4.530 1.00 3.13 O ATOM 1080 CB ASP A 68 12.066 4.034 -1.341 1.00 4.09 C ATOM 1081 CG ASP A 68 11.282 4.946 -0.415 1.00 5.45 C ATOM 1082 OD1 ASP A 68 10.677 5.919 -0.918 1.00 5.44 O ATOM 1083 OD2 ASP A 68 11.178 4.578 0.775 1.00 6.97 O ATOM 0 H ASP A 68 10.855 2.007 -3.544 1.00 1.43 H new ATOM 0 HA ASP A 68 10.312 3.885 -2.563 1.00 2.43 H new ATOM 0 HB2 ASP A 68 12.187 3.060 -0.867 1.00 4.09 H new ATOM 0 HB3 ASP A 68 13.066 4.444 -1.486 1.00 4.09 H new ATOM 1088 N LEU A 69 10.967 6.094 -3.517 1.00 3.38 N ATOM 1089 CA LEU A 69 11.136 7.344 -4.246 1.00 4.32 C ATOM 1090 C LEU A 69 11.443 8.504 -3.301 1.00 5.22 C ATOM 1091 O LEU A 69 11.775 9.595 -3.766 1.00 5.92 O ATOM 1092 CB LEU A 69 9.931 7.630 -5.157 1.00 5.34 C ATOM 1093 CG LEU A 69 8.564 7.798 -4.466 1.00 6.86 C ATOM 1094 CD1 LEU A 69 8.401 9.125 -3.713 1.00 8.62 C ATOM 1095 CD2 LEU A 69 7.473 7.738 -5.544 1.00 7.19 C ATOM 0 H LEU A 69 10.194 6.130 -2.852 1.00 3.38 H new ATOM 0 HA LEU A 69 12.002 7.236 -4.899 1.00 4.32 H new ATOM 0 HB2 LEU A 69 10.140 8.538 -5.722 1.00 5.34 H new ATOM 0 HB3 LEU A 69 9.850 6.817 -5.879 1.00 5.34 H new ATOM 0 HG LEU A 69 8.486 6.998 -3.730 1.00 6.86 H new ATOM 0 HD11 LEU A 69 7.413 9.165 -3.255 1.00 8.62 H new ATOM 0 HD12 LEU A 69 9.163 9.199 -2.937 1.00 8.62 H new ATOM 0 HD13 LEU A 69 8.511 9.955 -4.411 1.00 8.62 H new ATOM 0 HD21 LEU A 69 6.494 7.855 -5.078 1.00 7.19 H new ATOM 0 HD22 LEU A 69 7.630 8.540 -6.265 1.00 7.19 H new ATOM 0 HD23 LEU A 69 7.519 6.776 -6.055 1.00 7.19 H new ATOM 1107 N SER A 70 11.368 8.298 -1.981 1.00 5.81 N ATOM 1108 CA SER A 70 11.670 9.337 -1.003 1.00 7.30 C ATOM 1109 C SER A 70 13.187 9.490 -0.844 1.00 7.78 C ATOM 1110 O SER A 70 13.718 9.568 0.261 1.00 8.96 O ATOM 1111 CB SER A 70 10.927 9.075 0.316 1.00 8.65 C ATOM 1112 OG SER A 70 11.209 7.807 0.865 1.00 9.09 O ATOM 0 H SER A 70 11.096 7.407 -1.566 1.00 5.81 H new ATOM 0 HA SER A 70 11.303 10.299 -1.361 1.00 7.30 H new ATOM 0 HB2 SER A 70 11.197 9.846 1.038 1.00 8.65 H new ATOM 0 HB3 SER A 70 9.854 9.160 0.145 1.00 8.65 H new ATOM 0 HG SER A 70 10.705 7.121 0.380 1.00 9.09 H new ATOM 1118 N GLN A 71 13.885 9.646 -1.971 1.00 7.38 N ATOM 1119 CA GLN A 71 15.320 9.837 -2.079 1.00 8.22 C ATOM 1120 C GLN A 71 15.576 11.332 -1.888 1.00 9.25 C ATOM 1121 O GLN A 71 16.123 12.016 -2.750 1.00 9.84 O ATOM 1122 CB GLN A 71 15.809 9.319 -3.447 1.00 8.13 C ATOM 1123 CG GLN A 71 15.252 7.946 -3.871 1.00 7.77 C ATOM 1124 CD GLN A 71 15.567 6.795 -2.916 1.00 8.46 C ATOM 1125 OE1 GLN A 71 16.406 6.917 -2.030 1.00 9.37 O ATOM 1126 NE2 GLN A 71 14.904 5.655 -3.101 1.00 8.57 N ATOM 0 H GLN A 71 13.429 9.641 -2.884 1.00 7.38 H new ATOM 0 HA GLN A 71 15.873 9.277 -1.325 1.00 8.22 H new ATOM 0 HB2 GLN A 71 15.544 10.051 -4.210 1.00 8.13 H new ATOM 0 HB3 GLN A 71 16.897 9.260 -3.426 1.00 8.13 H new ATOM 0 HG2 GLN A 71 14.170 8.026 -3.974 1.00 7.77 H new ATOM 0 HG3 GLN A 71 15.648 7.699 -4.856 1.00 7.77 H new ATOM 0 HE21 GLN A 71 14.211 5.583 -3.846 1.00 8.57 H new ATOM 0 HE22 GLN A 71 15.089 4.854 -2.497 1.00 8.57 H new ATOM 1135 N THR A 72 15.070 11.837 -0.763 1.00 9.87 N ATOM 1136 CA THR A 72 14.924 13.248 -0.436 1.00 11.16 C ATOM 1137 C THR A 72 14.178 13.987 -1.550 1.00 10.92 C ATOM 1138 O THR A 72 14.750 14.765 -2.308 1.00 10.86 O ATOM 1139 CB THR A 72 16.258 13.901 -0.059 1.00 12.10 C ATOM 1140 OG1 THR A 72 17.263 13.740 -1.039 1.00 11.54 O ATOM 1141 CG2 THR A 72 16.799 13.335 1.257 1.00 13.15 C ATOM 0 H THR A 72 14.732 11.233 -0.014 1.00 9.87 H new ATOM 0 HA THR A 72 14.310 13.325 0.461 1.00 11.16 H new ATOM 0 HB THR A 72 16.031 14.963 0.035 1.00 12.10 H new ATOM 0 HG1 THR A 72 16.863 13.394 -1.864 1.00 11.54 H new ATOM 0 HG21 THR A 72 17.746 13.817 1.498 1.00 13.15 H new ATOM 0 HG22 THR A 72 16.082 13.523 2.056 1.00 13.15 H new ATOM 0 HG23 THR A 72 16.955 12.261 1.155 1.00 13.15 H new ATOM 1149 N ASN A 73 12.875 13.718 -1.631 1.00 11.33 N ATOM 1150 CA ASN A 73 12.004 14.140 -2.723 1.00 11.56 C ATOM 1151 C ASN A 73 10.791 14.911 -2.193 1.00 12.36 C ATOM 1152 O ASN A 73 9.691 14.376 -2.131 1.00 12.51 O ATOM 1153 CB ASN A 73 11.585 12.914 -3.550 1.00 11.21 C ATOM 1154 CG ASN A 73 10.702 13.302 -4.735 1.00 11.81 C ATOM 1155 OD1 ASN A 73 9.537 12.927 -4.808 1.00 12.38 O ATOM 1156 ND2 ASN A 73 11.249 14.062 -5.681 1.00 12.04 N ATOM 0 H ASN A 73 12.383 13.183 -0.915 1.00 11.33 H new ATOM 0 HA ASN A 73 12.551 14.822 -3.374 1.00 11.56 H new ATOM 0 HB2 ASN A 73 12.475 12.400 -3.913 1.00 11.21 H new ATOM 0 HB3 ASN A 73 11.049 12.212 -2.912 1.00 11.21 H new ATOM 0 HD21 ASN A 73 10.697 14.346 -6.490 1.00 12.04 H new ATOM 0 HD22 ASN A 73 12.221 14.361 -5.597 1.00 12.04 H new ATOM 1163 N VAL A 74 10.995 16.182 -1.836 1.00 13.18 N ATOM 1164 CA VAL A 74 9.969 17.230 -1.747 1.00 14.18 C ATOM 1165 C VAL A 74 8.674 16.862 -0.995 1.00 14.73 C ATOM 1166 O VAL A 74 7.596 17.352 -1.321 1.00 15.05 O ATOM 1167 CB VAL A 74 9.726 17.800 -3.165 1.00 14.05 C ATOM 1168 CG1 VAL A 74 8.878 16.885 -4.070 1.00 13.84 C ATOM 1169 CG2 VAL A 74 9.150 19.224 -3.127 1.00 15.48 C ATOM 0 H VAL A 74 11.923 16.527 -1.589 1.00 13.18 H new ATOM 0 HA VAL A 74 10.367 18.008 -1.095 1.00 14.18 H new ATOM 0 HB VAL A 74 10.715 17.845 -3.621 1.00 14.05 H new ATOM 0 HG11 VAL A 74 8.752 17.354 -5.046 1.00 13.84 H new ATOM 0 HG12 VAL A 74 9.381 15.925 -4.191 1.00 13.84 H new ATOM 0 HG13 VAL A 74 7.900 16.728 -3.614 1.00 13.84 H new ATOM 0 HG21 VAL A 74 8.996 19.582 -4.145 1.00 15.48 H new ATOM 0 HG22 VAL A 74 8.197 19.217 -2.597 1.00 15.48 H new ATOM 0 HG23 VAL A 74 9.847 19.885 -2.612 1.00 15.48 H new ATOM 1179 N ALA A 75 8.760 16.006 0.026 1.00 15.16 N ATOM 1180 CA ALA A 75 7.594 15.499 0.757 1.00 16.04 C ATOM 1181 C ALA A 75 6.553 14.818 -0.154 1.00 15.86 C ATOM 1182 O ALA A 75 5.391 14.679 0.228 1.00 16.80 O ATOM 1183 CB ALA A 75 6.973 16.610 1.615 1.00 17.58 C ATOM 0 H ALA A 75 9.648 15.642 0.372 1.00 15.16 H new ATOM 0 HA ALA A 75 7.951 14.712 1.422 1.00 16.04 H new ATOM 0 HB1 ALA A 75 6.109 16.216 2.150 1.00 17.58 H new ATOM 0 HB2 ALA A 75 7.710 16.971 2.332 1.00 17.58 H new ATOM 0 HB3 ALA A 75 6.658 17.432 0.973 1.00 17.58 H new ATOM 1189 N TYR A 76 7.008 14.354 -1.323 1.00 14.95 N ATOM 1190 CA TYR A 76 6.438 13.329 -2.181 1.00 14.94 C ATOM 1191 C TYR A 76 4.906 13.154 -2.119 1.00 16.21 C ATOM 1192 O TYR A 76 4.222 13.705 -2.989 1.00 16.63 O ATOM 1193 CB TYR A 76 7.226 12.030 -1.912 1.00 14.64 C ATOM 1194 CG TYR A 76 7.619 11.784 -0.456 1.00 15.07 C ATOM 1195 CD1 TYR A 76 6.644 11.522 0.529 1.00 15.96 C ATOM 1196 CD2 TYR A 76 8.956 11.983 -0.058 1.00 14.92 C ATOM 1197 CE1 TYR A 76 7.003 11.451 1.886 1.00 16.63 C ATOM 1198 CE2 TYR A 76 9.310 11.939 1.303 1.00 15.67 C ATOM 1199 CZ TYR A 76 8.333 11.663 2.274 1.00 16.50 C ATOM 1200 OH TYR A 76 8.664 11.614 3.594 1.00 17.44 O ATOM 1201 OXT TYR A 76 4.477 12.065 -1.742 1.00 16.63 O ATOM 0 H TYR A 76 7.868 14.728 -1.724 1.00 14.95 H new ATOM 0 HA TYR A 76 6.553 13.650 -3.216 1.00 14.94 H new ATOM 0 HB2 TYR A 76 6.628 11.186 -2.255 1.00 14.64 H new ATOM 0 HB3 TYR A 76 8.133 12.045 -2.517 1.00 14.64 H new ATOM 0 HD1 TYR A 76 5.614 11.375 0.238 1.00 15.96 H new ATOM 0 HD2 TYR A 76 9.715 12.171 -0.803 1.00 14.92 H new ATOM 0 HE1 TYR A 76 6.252 11.233 2.631 1.00 16.63 H new ATOM 0 HE2 TYR A 76 10.333 12.117 1.601 1.00 15.67 H new ATOM 0 HH TYR A 76 9.624 11.781 3.697 1.00 17.44 H new TER 1211 TYR A 76