USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 493 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 103 CYS SG : rot 135:sc= 1.2 USER MOD Set 1.2: A 105 ASN :FLIP amide:sc= 0.994 F(o=-3.2!,f=1.2) USER MOD Set 1.3: A 106 CYS SG : rot -57:sc= 0.292 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -164:sc= -2.74 (180deg=-3.31!) USER MOD Set 1.5: A 136 CYS SG : rot -121:sc= 0.868 USER MOD Set 1.6: A 139 CYS SG : rot -101:sc= 0.54 USER MOD Set 2.1: A 81 TYR OH : rot 180:sc= -0.32 USER MOD Set 2.2: A 91 GLN : amide:sc= -1.05 K(o=-2.3,f=-3) USER MOD Set 2.3: A 127 ASN : amide:sc= -0.978! K(o=-2.3!,f=-3.7) USER MOD Set 3.1: A 86 THR OG1 : rot -110:sc= 0.242 USER MOD Set 3.2: A 122 LYS NZ :NH3+ -128:sc= 0.187 (180deg=-0.211) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 THR OG1 : rot -21:sc= 0.689 USER MOD Single : A 90 GLN :FLIP amide:sc= -1.25 F(o=-2.6!,f=-1.2) USER MOD Single : A 92 TYR OH : rot -179:sc= 0.883 USER MOD Single : A 93 ASN : amide:sc= 0.0881 X(o=0.088,f=0) USER MOD Single : A 94 LYS NZ :NH3+ 164:sc= 0.626 (180deg=0.467) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 115 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.07) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.22 F(o=-7.1!,f=-1.2) USER MOD Single : A 118 HIS : no HD1:sc= -2.45! C(o=-2.5!,f=-7.1!) USER MOD Single : A 121 LYS NZ :NH3+ 157:sc= -0.467 (180deg=-0.985) USER MOD Single : A 123 GLN :FLIP amide:sc= -0.316 F(o=-1.5,f=-0.32) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.172 F(o=-2,f=-0.17) USER MOD Single : A 133 THR OG1 : rot 158:sc= -6.22! USER MOD Single : A 137 MET CE :methyl -112:sc= -0.975 (180deg=-1.13) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.129 4.121 -6.299 1.00 0.00 N ATOM 49 CA TYR A 81 53.568 5.517 -6.275 1.00 0.00 C ATOM 50 C TYR A 81 54.725 5.643 -5.335 1.00 0.00 C ATOM 51 O TYR A 81 55.167 4.666 -4.808 1.00 0.00 O ATOM 52 CB TYR A 81 52.430 6.421 -5.781 1.00 0.00 C ATOM 53 CG TYR A 81 51.720 5.868 -4.564 1.00 0.00 C ATOM 54 CD1 TYR A 81 52.203 6.032 -3.256 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.567 5.155 -4.736 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.521 5.493 -2.194 1.00 0.00 C ATOM 57 CE2 TYR A 81 49.898 4.627 -3.688 1.00 0.00 C ATOM 58 CZ TYR A 81 50.366 4.792 -2.426 1.00 0.00 C ATOM 59 OH TYR A 81 49.671 4.256 -1.388 1.00 0.00 O ATOM 0 HA TYR A 81 53.857 5.820 -7.282 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.833 7.406 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.707 6.558 -6.585 1.00 0.00 H new ATOM 0 HD1 TYR A 81 53.115 6.585 -3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 81 50.181 5.010 -5.734 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.890 5.620 -1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 81 48.987 4.071 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 81 48.878 3.793 -1.730 1.00 0.00 H new ATOM 69 N SER A 82 55.192 6.826 -5.115 1.00 0.00 N ATOM 70 CA SER A 82 56.238 7.039 -4.170 1.00 0.00 C ATOM 71 C SER A 82 55.631 7.605 -2.881 1.00 0.00 C ATOM 72 O SER A 82 54.622 8.311 -2.939 1.00 0.00 O ATOM 73 CB SER A 82 57.265 7.995 -4.748 1.00 0.00 C ATOM 74 OG SER A 82 57.775 7.499 -5.980 1.00 0.00 O ATOM 0 H SER A 82 54.862 7.670 -5.583 1.00 0.00 H new ATOM 0 HA SER A 82 56.740 6.098 -3.945 1.00 0.00 H new ATOM 0 HB2 SER A 82 56.811 8.974 -4.904 1.00 0.00 H new ATOM 0 HB3 SER A 82 58.082 8.132 -4.039 1.00 0.00 H new ATOM 0 HG SER A 82 58.434 8.129 -6.339 1.00 0.00 H new ATOM 80 N LEU A 83 56.221 7.307 -1.738 1.00 0.00 N ATOM 81 CA LEU A 83 55.664 7.772 -0.474 1.00 0.00 C ATOM 82 C LEU A 83 56.773 7.912 0.565 1.00 0.00 C ATOM 83 O LEU A 83 57.918 7.488 0.337 1.00 0.00 O ATOM 84 CB LEU A 83 54.639 6.750 0.041 1.00 0.00 C ATOM 85 CG LEU A 83 53.664 7.206 1.139 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.577 8.105 0.596 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.086 6.026 1.858 1.00 0.00 C ATOM 0 H LEU A 83 57.074 6.753 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 83 55.186 8.738 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.050 6.408 -0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.187 5.886 0.417 1.00 0.00 H new ATOM 0 HG LEU A 83 54.233 7.798 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 83 51.912 8.402 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 83 53.027 8.993 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 83 52.007 7.569 -0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.399 6.371 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.548 5.396 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.890 5.451 2.318 1.00 0.00 H new ATOM 99 N TYR A 84 56.443 8.547 1.666 1.00 0.00 N ATOM 100 CA TYR A 84 57.300 8.619 2.828 1.00 0.00 C ATOM 101 C TYR A 84 57.173 7.336 3.549 1.00 0.00 C ATOM 102 O TYR A 84 56.056 6.941 3.924 1.00 0.00 O ATOM 103 CB TYR A 84 56.860 9.760 3.732 1.00 0.00 C ATOM 104 CG TYR A 84 57.776 10.946 3.749 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.330 11.450 2.590 1.00 0.00 C ATOM 106 CD2 TYR A 84 58.106 11.539 4.945 1.00 0.00 C ATOM 107 CE1 TYR A 84 59.196 12.532 2.632 1.00 0.00 C ATOM 108 CE2 TYR A 84 58.964 12.612 5.009 1.00 0.00 C ATOM 109 CZ TYR A 84 59.509 13.109 3.854 1.00 0.00 C ATOM 110 OH TYR A 84 60.381 14.178 3.916 1.00 0.00 O ATOM 0 H TYR A 84 55.556 9.037 1.782 1.00 0.00 H new ATOM 0 HA TYR A 84 58.333 8.798 2.531 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.869 10.090 3.419 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.763 9.381 4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 84 58.087 10.997 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.680 11.152 5.859 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.624 12.923 1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 84 59.206 13.059 5.962 1.00 0.00 H new ATOM 0 HH TYR A 84 60.488 14.459 4.849 1.00 0.00 H new ATOM 120 N GLY A 85 58.297 6.676 3.743 1.00 0.00 N ATOM 121 CA GLY A 85 58.307 5.407 4.365 1.00 0.00 C ATOM 122 C GLY A 85 57.632 5.380 5.652 1.00 0.00 C ATOM 123 O GLY A 85 56.846 4.488 5.918 1.00 0.00 O ATOM 0 H GLY A 85 59.217 7.020 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.833 4.684 3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.340 5.087 4.500 1.00 0.00 H new ATOM 127 N THR A 86 57.943 6.349 6.425 1.00 0.00 N ATOM 128 CA THR A 86 57.424 6.573 7.768 1.00 0.00 C ATOM 129 C THR A 86 55.861 6.374 7.859 1.00 0.00 C ATOM 130 O THR A 86 55.343 6.074 8.918 1.00 0.00 O ATOM 131 CB THR A 86 57.840 8.004 8.234 1.00 0.00 C ATOM 132 OG1 THR A 86 57.440 8.285 9.575 1.00 0.00 O ATOM 133 CG2 THR A 86 57.250 9.025 7.313 1.00 0.00 C ATOM 0 H THR A 86 58.609 7.068 6.142 1.00 0.00 H new ATOM 0 HA THR A 86 57.856 5.825 8.433 1.00 0.00 H new ATOM 0 HB THR A 86 58.929 8.047 8.204 1.00 0.00 H new ATOM 0 HG1 THR A 86 56.723 8.953 9.569 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.542 10.023 7.641 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.614 8.855 6.300 1.00 0.00 H new ATOM 0 HG23 THR A 86 56.163 8.942 7.326 1.00 0.00 H new ATOM 141 N THR A 87 55.136 6.536 6.739 1.00 0.00 N ATOM 142 CA THR A 87 53.695 6.336 6.720 1.00 0.00 C ATOM 143 C THR A 87 53.265 4.915 6.285 1.00 0.00 C ATOM 144 O THR A 87 52.124 4.567 6.390 1.00 0.00 O ATOM 145 CB THR A 87 52.953 7.396 5.880 1.00 0.00 C ATOM 146 OG1 THR A 87 53.474 7.455 4.551 1.00 0.00 O ATOM 147 CG2 THR A 87 53.064 8.752 6.508 1.00 0.00 C ATOM 0 H THR A 87 55.534 6.805 5.839 1.00 0.00 H new ATOM 0 HA THR A 87 53.398 6.456 7.762 1.00 0.00 H new ATOM 0 HB THR A 87 51.904 7.101 5.842 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.380 7.082 4.538 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.533 9.481 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.626 8.728 7.506 1.00 0.00 H new ATOM 0 HG23 THR A 87 54.114 9.035 6.579 1.00 0.00 H new ATOM 155 N LEU A 88 54.176 4.121 5.768 1.00 0.00 N ATOM 156 CA LEU A 88 53.866 2.761 5.241 1.00 0.00 C ATOM 157 C LEU A 88 53.099 1.815 6.155 1.00 0.00 C ATOM 158 O LEU A 88 52.446 0.892 5.660 1.00 0.00 O ATOM 159 CB LEU A 88 55.109 2.086 4.777 1.00 0.00 C ATOM 160 CG LEU A 88 55.410 2.139 3.306 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.491 1.242 2.581 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.232 3.517 2.785 1.00 0.00 C ATOM 0 H LEU A 88 55.160 4.377 5.690 1.00 0.00 H new ATOM 0 HA LEU A 88 53.178 2.969 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.952 2.526 5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.056 1.038 5.074 1.00 0.00 H new ATOM 0 HG LEU A 88 56.444 1.827 3.157 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.710 1.281 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.620 0.221 2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.462 1.560 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.455 3.534 1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.202 3.837 2.946 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.908 4.194 3.308 1.00 0.00 H new ATOM 174 N GLU A 89 53.128 2.020 7.447 1.00 0.00 N ATOM 175 CA GLU A 89 52.409 1.126 8.348 1.00 0.00 C ATOM 176 C GLU A 89 50.898 1.425 8.331 1.00 0.00 C ATOM 177 O GLU A 89 50.097 0.758 8.972 1.00 0.00 O ATOM 178 CB GLU A 89 53.021 1.130 9.743 1.00 0.00 C ATOM 179 CG GLU A 89 54.460 0.606 9.751 1.00 0.00 C ATOM 180 CD GLU A 89 55.092 0.629 11.109 1.00 0.00 C ATOM 181 OE1 GLU A 89 54.592 -0.057 12.014 1.00 0.00 O ATOM 182 OE2 GLU A 89 56.130 1.303 11.289 1.00 0.00 O ATOM 0 H GLU A 89 53.630 2.782 7.903 1.00 0.00 H new ATOM 0 HA GLU A 89 52.518 0.104 7.986 1.00 0.00 H new ATOM 0 HB2 GLU A 89 53.005 2.145 10.141 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.410 0.517 10.406 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.469 -0.416 9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 89 55.061 1.206 9.068 1.00 0.00 H new ATOM 189 N GLN A 90 50.563 2.425 7.563 1.00 0.00 N ATOM 190 CA GLN A 90 49.213 2.870 7.269 1.00 0.00 C ATOM 191 C GLN A 90 48.656 2.173 6.003 1.00 0.00 C ATOM 192 O GLN A 90 47.446 1.962 5.868 1.00 0.00 O ATOM 193 CB GLN A 90 49.328 4.391 7.004 1.00 0.00 C ATOM 194 CG GLN A 90 48.362 4.997 5.994 1.00 0.00 C ATOM 195 CD GLN A 90 49.004 6.090 5.119 1.00 0.00 C ATOM 196 OE1 GLN A 90 50.292 5.955 4.792 1.00 0.00 O flip ATOM 197 NE2 GLN A 90 48.333 7.036 4.711 1.00 0.00 N flip ATOM 0 H GLN A 90 51.266 2.993 7.091 1.00 0.00 H new ATOM 0 HA GLN A 90 48.538 2.634 8.092 1.00 0.00 H new ATOM 0 HB2 GLN A 90 49.194 4.910 7.953 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.343 4.599 6.667 1.00 0.00 H new ATOM 0 HG2 GLN A 90 47.976 4.206 5.351 1.00 0.00 H new ATOM 0 HG3 GLN A 90 47.510 5.420 6.525 1.00 0.00 H new ATOM 0 HE21 GLN A 90 47.351 7.116 4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 90 48.758 7.740 4.108 1.00 0.00 H new ATOM 206 N GLN A 91 49.541 1.775 5.121 1.00 0.00 N ATOM 207 CA GLN A 91 49.134 1.427 3.767 1.00 0.00 C ATOM 208 C GLN A 91 48.830 -0.070 3.482 1.00 0.00 C ATOM 209 O GLN A 91 47.687 -0.427 3.203 1.00 0.00 O ATOM 210 CB GLN A 91 50.168 1.961 2.787 1.00 0.00 C ATOM 211 CG GLN A 91 49.790 1.781 1.333 1.00 0.00 C ATOM 212 CD GLN A 91 50.856 2.246 0.387 1.00 0.00 C ATOM 213 OE1 GLN A 91 50.987 1.717 -0.715 1.00 0.00 O ATOM 214 NE2 GLN A 91 51.589 3.251 0.772 1.00 0.00 N ATOM 0 H GLN A 91 50.540 1.682 5.306 1.00 0.00 H new ATOM 0 HA GLN A 91 48.162 1.902 3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 91 50.324 3.022 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.119 1.460 2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 91 49.581 0.728 1.146 1.00 0.00 H new ATOM 0 HG3 GLN A 91 48.870 2.330 1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 91 51.448 3.661 1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 91 52.304 3.628 0.150 1.00 0.00 H new ATOM 223 N TYR A 92 49.841 -0.920 3.542 1.00 0.00 N ATOM 224 CA TYR A 92 49.742 -2.290 3.036 1.00 0.00 C ATOM 225 C TYR A 92 48.924 -3.256 3.875 1.00 0.00 C ATOM 226 O TYR A 92 48.255 -4.112 3.314 1.00 0.00 O ATOM 227 CB TYR A 92 51.119 -2.888 2.841 1.00 0.00 C ATOM 228 CG TYR A 92 51.862 -2.362 1.668 1.00 0.00 C ATOM 229 CD1 TYR A 92 52.199 -1.051 1.594 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.249 -3.195 0.635 1.00 0.00 C ATOM 231 CE1 TYR A 92 52.898 -0.562 0.547 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.954 -2.701 -0.426 1.00 0.00 C ATOM 233 CZ TYR A 92 53.275 -1.369 -0.451 1.00 0.00 C ATOM 234 OH TYR A 92 54.005 -0.854 -1.470 1.00 0.00 O ATOM 0 H TYR A 92 50.751 -0.688 3.939 1.00 0.00 H new ATOM 0 HA TYR A 92 49.205 -2.173 2.094 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.710 -2.707 3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 92 51.020 -3.968 2.737 1.00 0.00 H new ATOM 0 HD1 TYR A 92 51.902 -0.383 2.389 1.00 0.00 H new ATOM 0 HD2 TYR A 92 51.992 -4.244 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 92 53.154 0.487 0.515 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.254 -3.352 -1.234 1.00 0.00 H new ATOM 0 HH TYR A 92 54.191 -1.557 -2.127 1.00 0.00 H new ATOM 244 N ASN A 93 48.971 -3.097 5.213 1.00 0.00 N ATOM 245 CA ASN A 93 48.446 -4.109 6.216 1.00 0.00 C ATOM 246 C ASN A 93 49.455 -5.234 6.293 1.00 0.00 C ATOM 247 O ASN A 93 49.216 -6.302 6.847 1.00 0.00 O ATOM 248 CB ASN A 93 47.062 -4.702 5.869 1.00 0.00 C ATOM 249 CG ASN A 93 45.939 -3.689 5.842 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.308 -3.411 6.862 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.659 -3.155 4.691 1.00 0.00 N ATOM 0 H ASN A 93 49.371 -2.268 5.653 1.00 0.00 H new ATOM 0 HA ASN A 93 48.313 -3.586 7.163 1.00 0.00 H new ATOM 0 HB2 ASN A 93 47.122 -5.187 4.895 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.819 -5.477 6.596 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.896 -2.483 4.613 1.00 0.00 H new ATOM 0 HD22 ASN A 93 46.202 -3.408 3.866 1.00 0.00 H new ATOM 258 N LYS A 94 50.576 -4.923 5.745 1.00 0.00 N ATOM 259 CA LYS A 94 51.736 -5.732 5.560 1.00 0.00 C ATOM 260 C LYS A 94 52.854 -4.695 5.524 1.00 0.00 C ATOM 261 O LYS A 94 53.308 -4.269 4.471 1.00 0.00 O ATOM 262 CB LYS A 94 51.546 -6.416 4.210 1.00 0.00 C ATOM 263 CG LYS A 94 52.721 -7.038 3.489 1.00 0.00 C ATOM 264 CD LYS A 94 53.158 -8.333 4.082 1.00 0.00 C ATOM 265 CE LYS A 94 53.984 -9.141 3.105 1.00 0.00 C ATOM 266 NZ LYS A 94 54.482 -10.391 3.705 1.00 0.00 N ATOM 0 H LYS A 94 50.722 -3.985 5.371 1.00 0.00 H new ATOM 0 HA LYS A 94 51.933 -6.499 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 94 50.803 -7.201 4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 94 51.109 -5.680 3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 94 52.455 -7.196 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 94 53.558 -6.340 3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 94 53.741 -8.143 4.983 1.00 0.00 H new ATOM 0 HD3 LYS A 94 52.284 -8.909 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 94 53.381 -9.375 2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 94 54.828 -8.542 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 54.802 -11.034 2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 55.277 -10.178 4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 53.718 -10.845 4.246 1.00 0.00 H new ATOM 280 N PRO A 95 53.199 -4.169 6.686 1.00 0.00 N ATOM 281 CA PRO A 95 54.118 -3.056 6.784 1.00 0.00 C ATOM 282 C PRO A 95 55.523 -3.482 6.540 1.00 0.00 C ATOM 283 O PRO A 95 55.766 -4.618 6.323 1.00 0.00 O ATOM 284 CB PRO A 95 53.959 -2.580 8.217 1.00 0.00 C ATOM 285 CG PRO A 95 53.520 -3.789 8.976 1.00 0.00 C ATOM 286 CD PRO A 95 52.759 -4.651 8.004 1.00 0.00 C ATOM 0 HA PRO A 95 53.906 -2.285 6.044 1.00 0.00 H new ATOM 0 HB2 PRO A 95 54.897 -2.186 8.609 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.223 -1.780 8.288 1.00 0.00 H new ATOM 0 HG2 PRO A 95 54.378 -4.326 9.381 1.00 0.00 H new ATOM 0 HG3 PRO A 95 52.891 -3.509 9.821 1.00 0.00 H new ATOM 0 HD2 PRO A 95 52.990 -5.707 8.141 1.00 0.00 H new ATOM 0 HD3 PRO A 95 51.682 -4.541 8.131 1.00 0.00 H new ATOM 294 N LEU A 96 56.442 -2.558 6.628 1.00 0.00 N ATOM 295 CA LEU A 96 57.868 -2.823 6.450 1.00 0.00 C ATOM 296 C LEU A 96 58.319 -3.973 7.343 1.00 0.00 C ATOM 297 O LEU A 96 59.116 -4.775 6.944 1.00 0.00 O ATOM 298 CB LEU A 96 58.648 -1.576 6.783 1.00 0.00 C ATOM 299 CG LEU A 96 58.373 -0.405 5.874 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.443 0.534 6.503 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.624 0.277 5.452 1.00 0.00 C ATOM 0 H LEU A 96 56.231 -1.580 6.828 1.00 0.00 H new ATOM 0 HA LEU A 96 58.050 -3.106 5.413 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.422 -1.284 7.809 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.712 -1.807 6.745 1.00 0.00 H new ATOM 0 HG LEU A 96 57.904 -0.796 4.971 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.259 1.371 5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.502 0.027 6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.874 0.905 7.433 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.379 1.114 4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.152 0.646 6.332 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.260 -0.428 4.916 1.00 0.00 H new ATOM 313 N SER A 97 57.739 -4.079 8.517 1.00 0.00 N ATOM 314 CA SER A 97 58.033 -5.158 9.435 1.00 0.00 C ATOM 315 C SER A 97 57.660 -6.540 8.841 1.00 0.00 C ATOM 316 O SER A 97 58.186 -7.566 9.263 1.00 0.00 O ATOM 317 CB SER A 97 57.255 -4.912 10.716 1.00 0.00 C ATOM 318 OG SER A 97 57.454 -3.572 11.148 1.00 0.00 O ATOM 0 H SER A 97 57.046 -3.416 8.865 1.00 0.00 H new ATOM 0 HA SER A 97 59.105 -5.176 9.630 1.00 0.00 H new ATOM 0 HB2 SER A 97 56.194 -5.097 10.549 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.582 -5.606 11.490 1.00 0.00 H new ATOM 0 HG SER A 97 56.949 -3.416 11.974 1.00 0.00 H new ATOM 324 N ASP A 98 56.766 -6.555 7.859 1.00 0.00 N ATOM 325 CA ASP A 98 56.295 -7.801 7.281 1.00 0.00 C ATOM 326 C ASP A 98 56.538 -7.878 5.769 1.00 0.00 C ATOM 327 O ASP A 98 56.575 -8.973 5.191 1.00 0.00 O ATOM 328 CB ASP A 98 54.798 -7.947 7.527 1.00 0.00 C ATOM 329 CG ASP A 98 54.361 -9.398 7.428 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.903 -10.248 8.166 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.504 -9.720 6.617 1.00 0.00 O ATOM 0 H ASP A 98 56.355 -5.717 7.449 1.00 0.00 H new ATOM 0 HA ASP A 98 56.857 -8.602 7.761 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.550 -7.557 8.514 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.248 -7.349 6.800 1.00 0.00 H new ATOM 336 N LEU A 99 56.724 -6.735 5.136 1.00 0.00 N ATOM 337 CA LEU A 99 56.732 -6.647 3.704 1.00 0.00 C ATOM 338 C LEU A 99 58.130 -6.922 3.167 1.00 0.00 C ATOM 339 O LEU A 99 59.126 -6.447 3.765 1.00 0.00 O ATOM 340 CB LEU A 99 56.294 -5.217 3.327 1.00 0.00 C ATOM 341 CG LEU A 99 56.172 -4.856 1.839 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.928 -5.468 1.249 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.165 -3.348 1.646 1.00 0.00 C ATOM 0 H LEU A 99 56.873 -5.844 5.610 1.00 0.00 H new ATOM 0 HA LEU A 99 56.055 -7.385 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.326 -5.033 3.793 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.003 -4.523 3.779 1.00 0.00 H new ATOM 0 HG LEU A 99 57.040 -5.261 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.857 -5.202 0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.974 -6.553 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 99 54.052 -5.092 1.778 1.00 0.00 H new ATOM 0 HD21 LEU A 99 56.078 -3.117 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.319 -2.917 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.093 -2.927 2.034 1.00 0.00 H new ATOM 355 N LEU A 100 58.234 -7.701 2.081 1.00 0.00 N ATOM 356 CA LEU A 100 59.520 -7.890 1.456 1.00 0.00 C ATOM 357 C LEU A 100 59.794 -6.616 0.711 1.00 0.00 C ATOM 358 O LEU A 100 59.052 -6.202 -0.183 1.00 0.00 O ATOM 359 CB LEU A 100 59.585 -9.087 0.506 1.00 0.00 C ATOM 360 CG LEU A 100 60.997 -9.763 0.291 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.945 -10.809 -0.797 1.00 0.00 C ATOM 362 CD2 LEU A 100 62.102 -8.770 -0.032 1.00 0.00 C ATOM 0 H LEU A 100 57.457 -8.192 1.638 1.00 0.00 H new ATOM 0 HA LEU A 100 60.265 -8.110 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.899 -9.849 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.212 -8.767 -0.467 1.00 0.00 H new ATOM 0 HG LEU A 100 61.238 -10.229 1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.932 -11.255 -0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 100 60.228 -11.583 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.637 -10.345 -1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 100 63.043 -9.304 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.854 -8.235 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.203 -8.058 0.788 1.00 0.00 H new ATOM 374 N ILE A 101 60.806 -6.003 1.111 1.00 0.00 N ATOM 375 CA ILE A 101 61.156 -4.730 0.688 1.00 0.00 C ATOM 376 C ILE A 101 62.603 -4.770 0.223 1.00 0.00 C ATOM 377 O ILE A 101 63.406 -5.462 0.829 1.00 0.00 O ATOM 378 CB ILE A 101 60.957 -3.868 1.926 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.692 -3.044 1.767 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.179 -3.012 2.252 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.151 -2.413 2.977 1.00 0.00 C ATOM 0 H ILE A 101 61.459 -6.398 1.788 1.00 0.00 H new ATOM 0 HA ILE A 101 60.572 -4.342 -0.147 1.00 0.00 H new ATOM 0 HB ILE A 101 60.838 -4.524 2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.888 -2.260 1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.919 -3.687 1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.980 -2.418 3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.039 -3.658 2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.392 -2.348 1.414 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.249 -1.856 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 101 58.909 -3.182 3.711 1.00 0.00 H new ATOM 0 HD13 ILE A 101 59.893 -1.732 3.395 1.00 0.00 H new ATOM 393 N ARG A 102 62.945 -4.074 -0.845 1.00 0.00 N ATOM 394 CA ARG A 102 64.315 -4.147 -1.361 1.00 0.00 C ATOM 395 C ARG A 102 64.807 -2.818 -1.842 1.00 0.00 C ATOM 396 O ARG A 102 64.022 -1.926 -2.110 1.00 0.00 O ATOM 397 CB ARG A 102 64.428 -5.148 -2.515 1.00 0.00 C ATOM 398 CG ARG A 102 64.076 -6.585 -2.197 1.00 0.00 C ATOM 399 CD ARG A 102 63.819 -7.388 -3.455 1.00 0.00 C ATOM 400 NE ARG A 102 63.619 -8.808 -3.185 1.00 0.00 N ATOM 401 CZ ARG A 102 62.901 -9.642 -3.969 1.00 0.00 C ATOM 402 NH1 ARG A 102 62.178 -9.159 -4.973 1.00 0.00 N ATOM 403 NH2 ARG A 102 62.904 -10.952 -3.726 1.00 0.00 N ATOM 0 H ARG A 102 62.317 -3.463 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 102 64.931 -4.476 -0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.782 -4.809 -3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.451 -5.122 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.888 -7.043 -1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 102 63.191 -6.611 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 102 62.939 -6.991 -3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.661 -7.267 -4.137 1.00 0.00 H new ATOM 0 HE ARG A 102 64.051 -9.198 -2.347 1.00 0.00 H new ATOM 0 HH11 ARG A 102 62.163 -8.155 -5.154 1.00 0.00 H new ATOM 0 HH12 ARG A 102 61.637 -9.792 -5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 102 63.448 -11.325 -2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 102 62.362 -11.582 -4.318 1.00 0.00 H new ATOM 417 N CYS A 103 66.128 -2.693 -1.894 1.00 0.00 N ATOM 418 CA CYS A 103 66.769 -1.574 -2.436 1.00 0.00 C ATOM 419 C CYS A 103 66.340 -1.401 -3.908 1.00 0.00 C ATOM 420 O CYS A 103 66.172 -2.392 -4.623 1.00 0.00 O ATOM 421 CB CYS A 103 68.243 -1.804 -2.423 1.00 0.00 C ATOM 422 SG CYS A 103 69.153 -0.245 -2.381 1.00 0.00 S ATOM 0 H CYS A 103 66.770 -3.403 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 103 66.505 -0.692 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.511 -2.407 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.532 -2.372 -3.307 1.00 0.00 H new ATOM 0 HG CYS A 103 70.114 -0.327 -1.509 1.00 0.00 H new ATOM 427 N ILE A 104 66.213 -0.187 -4.361 1.00 0.00 N ATOM 428 CA ILE A 104 65.803 0.077 -5.736 1.00 0.00 C ATOM 429 C ILE A 104 66.952 -0.102 -6.663 1.00 0.00 C ATOM 430 O ILE A 104 66.824 -0.446 -7.835 1.00 0.00 O ATOM 431 CB ILE A 104 65.236 1.531 -5.878 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.355 1.634 -7.084 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.352 2.546 -6.038 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.396 2.737 -6.971 1.00 0.00 C ATOM 0 H ILE A 104 66.386 0.650 -3.804 1.00 0.00 H new ATOM 0 HA ILE A 104 65.018 -0.634 -5.995 1.00 0.00 H new ATOM 0 HB ILE A 104 64.672 1.741 -4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 104 64.971 1.779 -7.972 1.00 0.00 H new ATOM 0 HG13 ILE A 104 63.815 0.697 -7.220 1.00 0.00 H new ATOM 0 HG21 ILE A 104 65.925 3.544 -6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.003 2.512 -5.164 1.00 0.00 H new ATOM 0 HG23 ILE A 104 66.931 2.312 -6.931 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.777 2.775 -7.868 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.761 2.580 -6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 104 63.935 3.678 -6.862 1.00 0.00 H new ATOM 446 N ASN A 105 68.063 0.070 -6.090 1.00 0.00 N ATOM 447 CA ASN A 105 69.270 0.186 -6.776 1.00 0.00 C ATOM 448 C ASN A 105 70.009 -1.088 -6.736 1.00 0.00 C ATOM 449 O ASN A 105 70.684 -1.474 -7.688 1.00 0.00 O ATOM 450 CB ASN A 105 70.013 1.229 -6.048 1.00 0.00 C ATOM 451 CG ASN A 105 71.295 1.599 -6.648 1.00 0.00 C ATOM 452 OD1 ASN A 105 72.302 1.063 -6.119 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 71.373 2.435 -7.535 1.00 0.00 N flip ATOM 0 H ASN A 105 68.162 0.137 -5.077 1.00 0.00 H new ATOM 0 HA ASN A 105 69.125 0.435 -7.827 1.00 0.00 H new ATOM 0 HB2 ASN A 105 69.389 2.120 -5.980 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.190 0.885 -5.029 1.00 0.00 H new ATOM 0 HD21 ASN A 105 70.524 2.839 -7.931 1.00 0.00 H new ATOM 0 HD22 ASN A 105 72.287 2.729 -7.880 1.00 0.00 H new ATOM 460 N CYS A 106 69.886 -1.766 -5.649 1.00 0.00 N ATOM 461 CA CYS A 106 70.630 -2.999 -5.567 1.00 0.00 C ATOM 462 C CYS A 106 69.773 -4.251 -5.475 1.00 0.00 C ATOM 463 O CYS A 106 70.289 -5.380 -5.579 1.00 0.00 O ATOM 464 CB CYS A 106 71.822 -2.983 -4.579 1.00 0.00 C ATOM 465 SG CYS A 106 71.458 -2.895 -2.810 1.00 0.00 S ATOM 0 H CYS A 106 69.315 -1.519 -4.840 1.00 0.00 H new ATOM 0 HA CYS A 106 71.103 -3.062 -6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 106 72.413 -3.882 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 106 72.454 -2.132 -4.832 1.00 0.00 H new ATOM 0 HG CYS A 106 70.749 -1.833 -2.565 1.00 0.00 H new ATOM 470 N GLN A 107 68.454 -4.058 -5.276 1.00 0.00 N ATOM 471 CA GLN A 107 67.483 -5.133 -5.197 1.00 0.00 C ATOM 472 C GLN A 107 67.694 -6.036 -4.011 1.00 0.00 C ATOM 473 O GLN A 107 67.102 -7.104 -3.898 1.00 0.00 O ATOM 474 CB GLN A 107 67.395 -5.886 -6.469 1.00 0.00 C ATOM 475 CG GLN A 107 66.676 -5.106 -7.524 1.00 0.00 C ATOM 476 CD GLN A 107 67.578 -4.659 -8.645 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.778 -5.374 -9.638 1.00 0.00 O ATOM 478 NE2 GLN A 107 68.111 -3.483 -8.522 1.00 0.00 N ATOM 0 H GLN A 107 68.042 -3.132 -5.166 1.00 0.00 H new ATOM 0 HA GLN A 107 66.515 -4.659 -5.035 1.00 0.00 H new ATOM 0 HB2 GLN A 107 68.398 -6.131 -6.817 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.878 -6.830 -6.298 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.872 -5.716 -7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.212 -4.231 -7.068 1.00 0.00 H new ATOM 0 HE21 GLN A 107 67.924 -2.923 -7.691 1.00 0.00 H new ATOM 0 HE22 GLN A 107 68.717 -3.118 -9.257 1.00 0.00 H new ATOM 487 N LYS A 108 68.519 -5.570 -3.125 1.00 0.00 N ATOM 488 CA LYS A 108 68.785 -6.199 -1.890 1.00 0.00 C ATOM 489 C LYS A 108 67.639 -5.931 -0.982 1.00 0.00 C ATOM 490 O LYS A 108 67.273 -4.790 -0.802 1.00 0.00 O ATOM 491 CB LYS A 108 69.992 -5.557 -1.282 1.00 0.00 C ATOM 492 CG LYS A 108 70.244 -6.023 0.116 1.00 0.00 C ATOM 493 CD LYS A 108 71.051 -5.053 0.919 1.00 0.00 C ATOM 494 CE LYS A 108 70.178 -3.917 1.412 1.00 0.00 C ATOM 495 NZ LYS A 108 70.923 -3.039 2.348 1.00 0.00 N ATOM 0 H LYS A 108 69.042 -4.704 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 108 68.940 -7.268 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.865 -5.775 -1.897 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.864 -4.475 -1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.289 -6.193 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.763 -6.981 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.506 -5.564 1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.865 -4.657 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.824 -3.332 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.297 -4.321 1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.252 -2.444 2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 71.465 -3.624 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.575 -2.433 1.811 1.00 0.00 H new ATOM 509 N PRO A 109 67.075 -6.940 -0.408 1.00 0.00 N ATOM 510 CA PRO A 109 66.019 -6.766 0.527 1.00 0.00 C ATOM 511 C PRO A 109 66.521 -6.024 1.766 1.00 0.00 C ATOM 512 O PRO A 109 67.528 -6.400 2.378 1.00 0.00 O ATOM 513 CB PRO A 109 65.535 -8.165 0.846 1.00 0.00 C ATOM 514 CG PRO A 109 66.325 -9.089 -0.030 1.00 0.00 C ATOM 515 CD PRO A 109 67.441 -8.325 -0.616 1.00 0.00 C ATOM 0 HA PRO A 109 65.204 -6.158 0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.689 -8.400 1.899 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.467 -8.262 0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.704 -9.931 0.549 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.692 -9.501 -0.816 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.386 -8.564 -0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.563 -8.549 -1.676 1.00 0.00 H new ATOM 523 N LEU A 110 65.850 -4.961 2.093 1.00 0.00 N ATOM 524 CA LEU A 110 66.262 -4.092 3.151 1.00 0.00 C ATOM 525 C LEU A 110 65.655 -4.533 4.425 1.00 0.00 C ATOM 526 O LEU A 110 64.454 -4.797 4.509 1.00 0.00 O ATOM 527 CB LEU A 110 65.867 -2.657 2.856 1.00 0.00 C ATOM 528 CG LEU A 110 66.030 -2.124 1.457 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.664 -0.676 1.450 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.441 -2.256 1.040 1.00 0.00 C ATOM 0 H LEU A 110 64.991 -4.670 1.626 1.00 0.00 H new ATOM 0 HA LEU A 110 67.348 -4.137 3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.819 -2.542 3.131 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.444 -2.014 3.521 1.00 0.00 H new ATOM 0 HG LEU A 110 65.390 -2.683 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 110 65.778 -0.277 0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.629 -0.561 1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.318 -0.132 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.559 -1.870 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.076 -1.689 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.731 -3.307 1.064 1.00 0.00 H new ATOM 542 N SER A 111 66.478 -4.648 5.393 1.00 0.00 N ATOM 543 CA SER A 111 66.074 -5.026 6.707 1.00 0.00 C ATOM 544 C SER A 111 65.614 -3.745 7.449 1.00 0.00 C ATOM 545 O SER A 111 65.718 -2.644 6.857 1.00 0.00 O ATOM 546 CB SER A 111 67.278 -5.710 7.372 1.00 0.00 C ATOM 547 OG SER A 111 67.739 -6.787 6.566 1.00 0.00 O ATOM 0 H SER A 111 67.480 -4.480 5.301 1.00 0.00 H new ATOM 0 HA SER A 111 65.239 -5.726 6.718 1.00 0.00 H new ATOM 0 HB2 SER A 111 68.080 -4.987 7.519 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.997 -6.079 8.358 1.00 0.00 H new ATOM 0 HG SER A 111 68.507 -7.214 6.999 1.00 0.00 H new ATOM 553 N PRO A 112 65.052 -3.841 8.709 1.00 0.00 N ATOM 554 CA PRO A 112 64.621 -2.665 9.508 1.00 0.00 C ATOM 555 C PRO A 112 65.624 -1.501 9.465 1.00 0.00 C ATOM 556 O PRO A 112 65.233 -0.352 9.482 1.00 0.00 O ATOM 557 CB PRO A 112 64.520 -3.216 10.921 1.00 0.00 C ATOM 558 CG PRO A 112 64.136 -4.641 10.744 1.00 0.00 C ATOM 559 CD PRO A 112 64.743 -5.105 9.437 1.00 0.00 C ATOM 0 HA PRO A 112 63.692 -2.244 9.122 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.468 -3.124 11.450 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.775 -2.675 11.505 1.00 0.00 H new ATOM 0 HG2 PRO A 112 64.502 -5.245 11.575 1.00 0.00 H new ATOM 0 HG3 PRO A 112 63.051 -4.748 10.725 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.642 -5.699 9.604 1.00 0.00 H new ATOM 0 HD3 PRO A 112 64.049 -5.729 8.875 1.00 0.00 H new ATOM 567 N GLU A 113 66.903 -1.831 9.362 1.00 0.00 N ATOM 568 CA GLU A 113 67.991 -0.858 9.233 1.00 0.00 C ATOM 569 C GLU A 113 67.757 0.145 8.094 1.00 0.00 C ATOM 570 O GLU A 113 67.808 1.372 8.311 1.00 0.00 O ATOM 571 CB GLU A 113 69.334 -1.590 9.051 1.00 0.00 C ATOM 572 CG GLU A 113 69.277 -2.786 8.092 1.00 0.00 C ATOM 573 CD GLU A 113 70.592 -3.502 7.951 1.00 0.00 C ATOM 574 OE1 GLU A 113 70.983 -4.239 8.885 1.00 0.00 O ATOM 575 OE2 GLU A 113 71.245 -3.383 6.897 1.00 0.00 O ATOM 0 H GLU A 113 67.225 -2.799 9.365 1.00 0.00 H new ATOM 0 HA GLU A 113 68.018 -0.277 10.155 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.075 -0.880 8.683 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.680 -1.936 10.025 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.524 -3.490 8.446 1.00 0.00 H new ATOM 0 HG3 GLU A 113 68.953 -2.440 7.110 1.00 0.00 H new ATOM 582 N GLU A 114 67.463 -0.359 6.905 1.00 0.00 N ATOM 583 CA GLU A 114 67.269 0.480 5.757 1.00 0.00 C ATOM 584 C GLU A 114 65.841 0.975 5.695 1.00 0.00 C ATOM 585 O GLU A 114 65.542 2.029 5.178 1.00 0.00 O ATOM 586 CB GLU A 114 67.523 -0.327 4.591 1.00 0.00 C ATOM 587 CG GLU A 114 68.867 -1.005 4.602 1.00 0.00 C ATOM 588 CD GLU A 114 70.042 -0.086 4.555 1.00 0.00 C ATOM 589 OE1 GLU A 114 69.922 1.084 4.919 1.00 0.00 O ATOM 590 OE2 GLU A 114 71.108 -0.526 4.076 1.00 0.00 O ATOM 0 H GLU A 114 67.355 -1.356 6.721 1.00 0.00 H new ATOM 0 HA GLU A 114 67.935 1.341 5.810 1.00 0.00 H new ATOM 0 HB2 GLU A 114 66.745 -1.086 4.509 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.451 0.301 3.703 1.00 0.00 H new ATOM 0 HG2 GLU A 114 68.940 -1.617 5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 114 68.921 -1.683 3.750 1.00 0.00 H new ATOM 597 N LYS A 115 64.958 0.181 6.223 1.00 0.00 N ATOM 598 CA LYS A 115 63.550 0.525 6.332 1.00 0.00 C ATOM 599 C LYS A 115 63.375 1.745 7.195 1.00 0.00 C ATOM 600 O LYS A 115 62.642 2.650 6.860 1.00 0.00 O ATOM 601 CB LYS A 115 62.823 -0.661 6.910 1.00 0.00 C ATOM 602 CG LYS A 115 62.564 -1.754 5.882 1.00 0.00 C ATOM 603 CD LYS A 115 62.040 -3.067 6.470 1.00 0.00 C ATOM 604 CE LYS A 115 61.580 -3.970 5.341 1.00 0.00 C ATOM 605 NZ LYS A 115 61.355 -5.379 5.725 1.00 0.00 N ATOM 0 H LYS A 115 65.187 -0.739 6.599 1.00 0.00 H new ATOM 0 HA LYS A 115 63.139 0.762 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.407 -1.074 7.733 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.873 -0.330 7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.844 -1.385 5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.490 -1.956 5.343 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.822 -3.558 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.214 -2.869 7.153 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.654 -3.569 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.324 -3.940 4.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.143 -5.941 4.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.209 -5.754 6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.554 -5.435 6.386 1.00 0.00 H new ATOM 619 N GLN A 116 64.117 1.797 8.268 1.00 0.00 N ATOM 620 CA GLN A 116 64.098 2.913 9.191 1.00 0.00 C ATOM 621 C GLN A 116 64.752 4.132 8.589 1.00 0.00 C ATOM 622 O GLN A 116 64.617 5.227 9.065 1.00 0.00 O ATOM 623 CB GLN A 116 64.760 2.521 10.491 1.00 0.00 C ATOM 624 CG GLN A 116 63.804 2.210 11.670 1.00 0.00 C ATOM 625 CD GLN A 116 62.793 1.051 11.480 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.338 0.815 10.277 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.424 0.387 12.440 1.00 0.00 N flip ATOM 0 H GLN A 116 64.765 1.055 8.535 1.00 0.00 H new ATOM 0 HA GLN A 116 63.060 3.173 9.397 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.380 1.643 10.310 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.429 3.327 10.793 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.412 1.987 12.547 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.240 3.115 11.895 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.791 0.587 13.370 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.749 -0.367 12.310 1.00 0.00 H new ATOM 636 N ARG A 117 65.392 3.935 7.507 1.00 0.00 N ATOM 637 CA ARG A 117 66.038 5.045 6.782 1.00 0.00 C ATOM 638 C ARG A 117 64.894 5.797 6.082 1.00 0.00 C ATOM 639 O ARG A 117 64.934 7.019 5.886 1.00 0.00 O ATOM 640 CB ARG A 117 67.013 4.453 5.729 1.00 0.00 C ATOM 641 CG ARG A 117 68.193 5.281 5.216 1.00 0.00 C ATOM 642 CD ARG A 117 67.816 6.466 4.356 1.00 0.00 C ATOM 643 NE ARG A 117 69.021 7.034 3.717 1.00 0.00 N ATOM 644 CZ ARG A 117 69.451 8.307 3.786 1.00 0.00 C ATOM 645 NH1 ARG A 117 68.854 9.174 4.562 1.00 0.00 N ATOM 646 NH2 ARG A 117 70.502 8.695 3.077 1.00 0.00 N ATOM 0 H ARG A 117 65.505 3.021 7.069 1.00 0.00 H new ATOM 0 HA ARG A 117 66.605 5.705 7.439 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.422 3.534 6.149 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.417 4.169 4.862 1.00 0.00 H new ATOM 0 HG2 ARG A 117 68.765 5.640 6.072 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.852 4.630 4.642 1.00 0.00 H new ATOM 0 HD2 ARG A 117 67.101 6.158 3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 117 67.326 7.226 4.965 1.00 0.00 H new ATOM 0 HE ARG A 117 69.588 6.392 3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 117 68.052 8.888 5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 117 69.190 10.136 4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 117 70.987 8.028 2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 117 70.826 9.661 3.131 1.00 0.00 H new ATOM 660 N HIS A 118 63.879 5.041 5.737 1.00 0.00 N ATOM 661 CA HIS A 118 62.697 5.545 5.094 1.00 0.00 C ATOM 662 C HIS A 118 61.647 5.926 6.125 1.00 0.00 C ATOM 663 O HIS A 118 60.751 6.710 5.851 1.00 0.00 O ATOM 664 CB HIS A 118 62.143 4.502 4.137 1.00 0.00 C ATOM 665 CG HIS A 118 63.153 4.092 3.072 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.888 4.984 2.342 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.591 2.885 2.697 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.742 4.304 1.581 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.598 3.019 1.753 1.00 0.00 N ATOM 0 H HIS A 118 63.855 4.035 5.901 1.00 0.00 H new ATOM 0 HA HIS A 118 62.962 6.439 4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.838 3.621 4.702 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.249 4.896 3.653 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.216 1.945 3.074 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.458 4.756 0.911 1.00 0.00 H new ATOM 0 HE2 HIS A 118 65.116 2.271 1.291 1.00 0.00 H new ATOM 677 N LEU A 119 61.764 5.364 7.313 1.00 0.00 N ATOM 678 CA LEU A 119 60.802 5.630 8.375 1.00 0.00 C ATOM 679 C LEU A 119 61.283 6.733 9.286 1.00 0.00 C ATOM 680 O LEU A 119 60.719 7.798 9.299 1.00 0.00 O ATOM 681 CB LEU A 119 60.523 4.383 9.205 1.00 0.00 C ATOM 682 CG LEU A 119 60.187 3.110 8.453 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.608 2.073 9.381 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.257 3.386 7.335 1.00 0.00 C ATOM 0 H LEU A 119 62.513 4.721 7.570 1.00 0.00 H new ATOM 0 HA LEU A 119 59.879 5.943 7.888 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.398 4.188 9.826 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.696 4.605 9.880 1.00 0.00 H new ATOM 0 HG LEU A 119 61.113 2.714 8.036 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.375 1.170 8.817 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.332 1.838 10.161 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.697 2.461 9.837 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.032 2.457 6.811 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.335 3.815 7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.719 4.090 6.643 1.00 0.00 H new ATOM 696 N ASP A 120 62.361 6.464 10.001 1.00 0.00 N ATOM 697 CA ASP A 120 62.983 7.420 10.944 1.00 0.00 C ATOM 698 C ASP A 120 63.367 8.676 10.257 1.00 0.00 C ATOM 699 O ASP A 120 62.962 9.773 10.623 1.00 0.00 O ATOM 700 CB ASP A 120 64.274 6.848 11.528 1.00 0.00 C ATOM 701 CG ASP A 120 64.061 5.800 12.591 1.00 0.00 C ATOM 702 OD1 ASP A 120 62.994 5.791 13.236 1.00 0.00 O ATOM 703 OD2 ASP A 120 64.972 4.999 12.846 1.00 0.00 O ATOM 0 H ASP A 120 62.847 5.568 9.953 1.00 0.00 H new ATOM 0 HA ASP A 120 62.243 7.607 11.722 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.864 6.415 10.720 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.861 7.664 11.950 1.00 0.00 H new ATOM 708 N LYS A 121 64.160 8.498 9.250 1.00 0.00 N ATOM 709 CA LYS A 121 64.702 9.590 8.503 1.00 0.00 C ATOM 710 C LYS A 121 63.767 9.987 7.375 1.00 0.00 C ATOM 711 O LYS A 121 64.052 10.891 6.600 1.00 0.00 O ATOM 712 CB LYS A 121 66.092 9.216 8.031 1.00 0.00 C ATOM 713 CG LYS A 121 67.033 8.971 9.204 1.00 0.00 C ATOM 714 CD LYS A 121 68.447 8.600 8.792 1.00 0.00 C ATOM 715 CE LYS A 121 68.505 7.263 8.113 1.00 0.00 C ATOM 716 NZ LYS A 121 69.895 6.784 7.950 1.00 0.00 N ATOM 0 H LYS A 121 64.454 7.579 8.918 1.00 0.00 H new ATOM 0 HA LYS A 121 64.794 10.475 9.132 1.00 0.00 H new ATOM 0 HB2 LYS A 121 66.039 8.320 7.413 1.00 0.00 H new ATOM 0 HB3 LYS A 121 66.491 10.013 7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 121 67.069 9.868 9.822 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.625 8.173 9.824 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.841 9.364 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 121 69.089 8.587 9.673 1.00 0.00 H new ATOM 0 HE2 LYS A 121 67.937 6.536 8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 121 68.028 7.332 7.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.896 5.749 7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 70.312 7.213 7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 70.455 7.054 8.784 1.00 0.00 H new ATOM 730 N LYS A 122 62.660 9.263 7.317 1.00 0.00 N ATOM 731 CA LYS A 122 61.518 9.515 6.447 1.00 0.00 C ATOM 732 C LYS A 122 61.872 9.643 4.949 1.00 0.00 C ATOM 733 O LYS A 122 61.272 10.432 4.226 1.00 0.00 O ATOM 734 CB LYS A 122 60.769 10.741 6.948 1.00 0.00 C ATOM 735 CG LYS A 122 60.443 10.712 8.424 1.00 0.00 C ATOM 736 CD LYS A 122 59.665 11.932 8.857 1.00 0.00 C ATOM 737 CE LYS A 122 59.372 11.896 10.349 1.00 0.00 C ATOM 738 NZ LYS A 122 58.555 10.729 10.741 1.00 0.00 N ATOM 0 H LYS A 122 62.525 8.441 7.905 1.00 0.00 H new ATOM 0 HA LYS A 122 60.878 8.634 6.501 1.00 0.00 H new ATOM 0 HB2 LYS A 122 61.366 11.628 6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.841 10.840 6.385 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.866 9.815 8.650 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.367 10.649 8.998 1.00 0.00 H new ATOM 0 HD2 LYS A 122 60.231 12.832 8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.729 11.986 8.301 1.00 0.00 H new ATOM 0 HE2 LYS A 122 60.313 11.877 10.900 1.00 0.00 H new ATOM 0 HE3 LYS A 122 58.853 12.811 10.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 57.733 11.050 11.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 58.228 10.232 9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 59.128 10.083 11.320 1.00 0.00 H new ATOM 752 N GLN A 123 62.813 8.843 4.487 1.00 0.00 N ATOM 753 CA GLN A 123 63.171 8.838 3.069 1.00 0.00 C ATOM 754 C GLN A 123 62.024 8.399 2.141 1.00 0.00 C ATOM 755 O GLN A 123 61.157 7.581 2.508 1.00 0.00 O ATOM 756 CB GLN A 123 64.456 8.056 2.788 1.00 0.00 C ATOM 757 CG GLN A 123 65.653 8.957 2.510 1.00 0.00 C ATOM 758 CD GLN A 123 65.999 9.903 3.632 1.00 0.00 C ATOM 759 OE1 GLN A 123 65.855 9.465 4.853 1.00 0.00 O flip ATOM 760 NE2 GLN A 123 66.454 11.017 3.393 1.00 0.00 N flip ATOM 0 H GLN A 123 63.344 8.190 5.063 1.00 0.00 H new ATOM 0 HA GLN A 123 63.369 9.882 2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 123 64.680 7.417 3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.296 7.400 1.932 1.00 0.00 H new ATOM 0 HG2 GLN A 123 66.521 8.332 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 123 65.452 9.539 1.610 1.00 0.00 H new ATOM 0 HE21 GLN A 123 66.554 11.331 2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 123 66.732 11.630 4.160 1.00 0.00 H new ATOM 769 N ARG A 124 62.048 8.961 0.953 1.00 0.00 N ATOM 770 CA ARG A 124 61.036 8.777 -0.070 1.00 0.00 C ATOM 771 C ARG A 124 61.407 7.581 -0.955 1.00 0.00 C ATOM 772 O ARG A 124 62.468 7.566 -1.561 1.00 0.00 O ATOM 773 CB ARG A 124 61.015 10.052 -0.936 1.00 0.00 C ATOM 774 CG ARG A 124 59.837 10.210 -1.883 1.00 0.00 C ATOM 775 CD ARG A 124 58.563 10.511 -1.119 1.00 0.00 C ATOM 776 NE ARG A 124 57.442 10.827 -2.010 1.00 0.00 N ATOM 777 CZ ARG A 124 56.194 11.096 -1.615 1.00 0.00 C ATOM 778 NH1 ARG A 124 55.910 11.190 -0.331 1.00 0.00 N ATOM 779 NH2 ARG A 124 55.251 11.321 -2.515 1.00 0.00 N ATOM 0 H ARG A 124 62.801 9.583 0.659 1.00 0.00 H new ATOM 0 HA ARG A 124 60.063 8.594 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 124 61.037 10.916 -0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 124 61.932 10.080 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 124 60.040 11.014 -2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 124 59.709 9.298 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 124 58.302 9.653 -0.500 1.00 0.00 H new ATOM 0 HD3 ARG A 124 58.736 11.350 -0.444 1.00 0.00 H new ATOM 0 HE ARG A 124 57.630 10.843 -3.012 1.00 0.00 H new ATOM 0 HH11 ARG A 124 56.644 11.057 0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 124 54.956 11.395 -0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 124 55.477 11.289 -3.509 1.00 0.00 H new ATOM 0 HH22 ARG A 124 54.298 11.526 -2.215 1.00 0.00 H new ATOM 793 N PHE A 125 60.560 6.610 -1.014 1.00 0.00 N ATOM 794 CA PHE A 125 60.772 5.437 -1.867 1.00 0.00 C ATOM 795 C PHE A 125 59.550 5.215 -2.726 1.00 0.00 C ATOM 796 O PHE A 125 58.624 6.022 -2.693 1.00 0.00 O ATOM 797 CB PHE A 125 61.082 4.148 -1.040 1.00 0.00 C ATOM 798 CG PHE A 125 60.130 3.855 0.097 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.855 4.361 0.105 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.522 3.106 1.175 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.018 4.117 1.111 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.655 2.875 2.201 1.00 0.00 C ATOM 803 CZ PHE A 125 58.424 3.366 2.160 1.00 0.00 C ATOM 0 H PHE A 125 59.692 6.585 -0.480 1.00 0.00 H new ATOM 0 HA PHE A 125 61.643 5.635 -2.492 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.083 3.295 -1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.090 4.233 -0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.523 4.970 -0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.521 2.697 1.212 1.00 0.00 H new ATOM 0 HE1 PHE A 125 57.016 4.518 1.090 1.00 0.00 H new ATOM 0 HE2 PHE A 125 59.972 2.289 3.051 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.740 3.165 2.971 1.00 0.00 H new ATOM 813 N HIS A 126 59.524 4.124 -3.429 1.00 0.00 N ATOM 814 CA HIS A 126 58.407 3.764 -4.239 1.00 0.00 C ATOM 815 C HIS A 126 57.607 2.668 -3.490 1.00 0.00 C ATOM 816 O HIS A 126 58.181 1.918 -2.729 1.00 0.00 O ATOM 817 CB HIS A 126 58.922 3.239 -5.586 1.00 0.00 C ATOM 818 CG HIS A 126 57.867 3.184 -6.629 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.693 2.545 -6.621 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 57.926 3.860 -7.813 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.009 2.819 -7.791 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.800 3.623 -8.470 1.00 0.00 N flip ATOM 0 H HIS A 126 60.290 3.451 -3.455 1.00 0.00 H new ATOM 0 HA HIS A 126 57.759 4.620 -4.426 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.734 3.878 -5.932 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.339 2.242 -5.446 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.744 4.478 -8.154 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.036 2.453 -8.084 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.575 4.014 -9.385 1.00 0.00 H new ATOM 830 N ASN A 127 56.296 2.641 -3.669 1.00 0.00 N ATOM 831 CA ASN A 127 55.399 1.623 -3.104 1.00 0.00 C ATOM 832 C ASN A 127 54.838 0.810 -4.217 1.00 0.00 C ATOM 833 O ASN A 127 54.189 1.350 -5.104 1.00 0.00 O ATOM 834 CB ASN A 127 54.216 2.227 -2.324 1.00 0.00 C ATOM 835 CG ASN A 127 54.625 3.042 -1.140 1.00 0.00 C ATOM 836 OD1 ASN A 127 53.879 3.872 -0.661 1.00 0.00 O ATOM 837 ND2 ASN A 127 55.827 2.872 -0.718 1.00 0.00 N ATOM 0 H ASN A 127 55.805 3.341 -4.225 1.00 0.00 H new ATOM 0 HA ASN A 127 55.991 1.026 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.630 2.852 -2.998 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.564 1.420 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 127 56.185 3.445 0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 127 56.423 2.164 -1.147 1.00 0.00 H new ATOM 844 N ILE A 128 55.076 -0.475 -4.180 1.00 0.00 N ATOM 845 CA ILE A 128 54.668 -1.354 -5.227 1.00 0.00 C ATOM 846 C ILE A 128 53.651 -2.315 -4.633 1.00 0.00 C ATOM 847 O ILE A 128 53.578 -2.445 -3.434 1.00 0.00 O ATOM 848 CB ILE A 128 55.908 -2.121 -5.840 1.00 0.00 C ATOM 849 CG1 ILE A 128 56.947 -1.106 -6.366 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.454 -3.021 -6.974 1.00 0.00 C ATOM 851 CD1 ILE A 128 57.828 -0.459 -5.360 1.00 0.00 C ATOM 0 H ILE A 128 55.563 -0.938 -3.413 1.00 0.00 H new ATOM 0 HA ILE A 128 54.221 -0.795 -6.049 1.00 0.00 H new ATOM 0 HB ILE A 128 56.365 -2.731 -5.061 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.580 -1.615 -7.093 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.413 -0.322 -6.903 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.315 -3.545 -7.390 1.00 0.00 H new ATOM 0 HG22 ILE A 128 54.735 -3.748 -6.596 1.00 0.00 H new ATOM 0 HG23 ILE A 128 54.986 -2.418 -7.752 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.509 0.229 -5.861 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.219 0.091 -4.643 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.404 -1.222 -4.836 1.00 0.00 H new ATOM 863 N ARG A 129 52.857 -2.964 -5.403 1.00 0.00 N ATOM 864 CA ARG A 129 51.888 -3.803 -4.788 1.00 0.00 C ATOM 865 C ARG A 129 52.477 -5.156 -4.464 1.00 0.00 C ATOM 866 O ARG A 129 52.800 -5.942 -5.355 1.00 0.00 O ATOM 867 CB ARG A 129 50.633 -3.905 -5.610 1.00 0.00 C ATOM 868 CG ARG A 129 49.387 -4.125 -4.766 1.00 0.00 C ATOM 869 CD ARG A 129 49.214 -2.966 -3.781 1.00 0.00 C ATOM 870 NE ARG A 129 47.948 -3.017 -3.029 1.00 0.00 N ATOM 871 CZ ARG A 129 47.591 -2.150 -2.049 1.00 0.00 C ATOM 872 NH1 ARG A 129 48.344 -1.080 -1.778 1.00 0.00 N ATOM 873 NH2 ARG A 129 46.472 -2.344 -1.360 1.00 0.00 N ATOM 0 H ARG A 129 52.852 -2.937 -6.423 1.00 0.00 H new ATOM 0 HA ARG A 129 51.596 -3.342 -3.844 1.00 0.00 H new ATOM 0 HB2 ARG A 129 50.513 -2.993 -6.195 1.00 0.00 H new ATOM 0 HB3 ARG A 129 50.735 -4.727 -6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 129 48.510 -4.201 -5.409 1.00 0.00 H new ATOM 0 HG3 ARG A 129 49.467 -5.067 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 129 50.046 -2.971 -3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 129 49.265 -2.024 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 129 47.290 -3.761 -3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 129 49.197 -0.909 -2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 129 48.066 -0.435 -1.039 1.00 0.00 H new ATOM 0 HH21 ARG A 129 45.878 -3.147 -1.567 1.00 0.00 H new ATOM 0 HH22 ARG A 129 46.207 -1.690 -0.624 1.00 0.00 H new ATOM 887 N GLY A 130 52.679 -5.367 -3.184 1.00 0.00 N ATOM 888 CA GLY A 130 53.197 -6.613 -2.684 1.00 0.00 C ATOM 889 C GLY A 130 54.614 -6.481 -2.170 1.00 0.00 C ATOM 890 O GLY A 130 55.062 -7.287 -1.361 1.00 0.00 O ATOM 0 H GLY A 130 52.487 -4.675 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 130 52.554 -6.975 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.169 -7.360 -3.477 1.00 0.00 H new ATOM 894 N ARG A 131 55.336 -5.505 -2.676 1.00 0.00 N ATOM 895 CA ARG A 131 56.713 -5.264 -2.263 1.00 0.00 C ATOM 896 C ARG A 131 57.014 -3.826 -2.485 1.00 0.00 C ATOM 897 O ARG A 131 56.166 -3.106 -2.984 1.00 0.00 O ATOM 898 CB ARG A 131 57.649 -6.054 -3.165 1.00 0.00 C ATOM 899 CG ARG A 131 57.599 -5.594 -4.621 1.00 0.00 C ATOM 900 CD ARG A 131 58.958 -5.155 -5.117 1.00 0.00 C ATOM 901 NE ARG A 131 58.912 -4.739 -6.518 1.00 0.00 N ATOM 902 CZ ARG A 131 59.867 -4.073 -7.171 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.000 -3.747 -6.554 1.00 0.00 N ATOM 904 NH2 ARG A 131 59.703 -3.770 -8.449 1.00 0.00 N ATOM 0 H ARG A 131 54.992 -4.855 -3.383 1.00 0.00 H new ATOM 0 HA ARG A 131 56.842 -5.552 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 131 58.669 -5.959 -2.794 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.388 -7.111 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.229 -6.406 -5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 131 56.893 -4.769 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.320 -4.330 -4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.669 -5.973 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 131 58.073 -4.980 -7.045 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.142 -4.006 -5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 131 61.727 -3.238 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 131 58.848 -4.045 -8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 131 60.431 -3.261 -8.950 1.00 0.00 H new ATOM 918 N TRP A 132 58.200 -3.384 -2.148 1.00 0.00 N ATOM 919 CA TRP A 132 58.622 -2.189 -2.735 1.00 0.00 C ATOM 920 C TRP A 132 60.088 -2.152 -3.143 1.00 0.00 C ATOM 921 O TRP A 132 60.788 -3.175 -3.106 1.00 0.00 O ATOM 922 CB TRP A 132 58.155 -0.947 -2.035 1.00 0.00 C ATOM 923 CG TRP A 132 58.554 -0.608 -0.691 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.761 -0.275 0.271 1.00 0.00 C ATOM 925 CD2 TRP A 132 59.887 -0.473 -0.198 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.487 0.076 1.363 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.825 -0.057 1.068 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.089 -0.692 -0.725 1.00 0.00 C ATOM 929 CZ2 TRP A 132 60.998 0.159 1.837 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.209 -0.502 -0.023 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.173 -0.078 1.235 1.00 0.00 C ATOM 0 H TRP A 132 58.848 -3.828 -1.497 1.00 0.00 H new ATOM 0 HA TRP A 132 58.086 -2.184 -3.684 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.447 -0.107 -2.666 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.066 -0.982 -2.035 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.682 -0.275 0.216 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.104 0.387 2.256 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.161 -1.032 -1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 60.947 0.499 2.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.164 -0.697 -0.488 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.095 0.077 1.776 1.00 0.00 H new ATOM 942 N THR A 133 60.542 -0.965 -3.543 1.00 0.00 N ATOM 943 CA THR A 133 61.864 -0.723 -3.914 1.00 0.00 C ATOM 944 C THR A 133 62.243 0.686 -3.304 1.00 0.00 C ATOM 945 O THR A 133 61.542 1.703 -3.481 1.00 0.00 O ATOM 946 CB THR A 133 61.922 -0.797 -5.449 1.00 0.00 C ATOM 947 OG1 THR A 133 63.200 -0.814 -5.923 1.00 0.00 O ATOM 948 CG2 THR A 133 61.102 0.285 -6.077 1.00 0.00 C ATOM 0 H THR A 133 59.947 -0.139 -3.607 1.00 0.00 H new ATOM 0 HA THR A 133 62.589 -1.446 -3.540 1.00 0.00 H new ATOM 0 HB THR A 133 61.480 -1.750 -5.739 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.211 -1.206 -6.821 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.164 0.205 -7.162 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.063 0.182 -5.764 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.481 1.258 -5.763 1.00 0.00 H new ATOM 956 N GLY A 134 63.274 0.664 -2.507 1.00 0.00 N ATOM 957 CA GLY A 134 63.719 1.774 -1.711 1.00 0.00 C ATOM 958 C GLY A 134 65.123 2.095 -2.016 1.00 0.00 C ATOM 959 O GLY A 134 65.481 2.085 -3.127 1.00 0.00 O ATOM 0 H GLY A 134 63.854 -0.167 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.090 2.643 -1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.616 1.535 -0.653 1.00 0.00 H new ATOM 963 N ARG A 135 65.925 2.320 -1.027 1.00 0.00 N ATOM 964 CA ARG A 135 67.350 2.610 -1.197 1.00 0.00 C ATOM 965 C ARG A 135 68.056 2.384 0.071 1.00 0.00 C ATOM 966 O ARG A 135 67.869 3.131 1.034 1.00 0.00 O ATOM 967 CB ARG A 135 67.585 4.037 -1.744 1.00 0.00 C ATOM 968 CG ARG A 135 67.597 4.047 -3.255 1.00 0.00 C ATOM 969 CD ARG A 135 67.343 5.384 -3.884 1.00 0.00 C ATOM 970 NE ARG A 135 66.019 5.923 -3.555 1.00 0.00 N ATOM 971 CZ ARG A 135 65.637 7.187 -3.754 1.00 0.00 C ATOM 972 NH1 ARG A 135 66.505 8.096 -4.185 1.00 0.00 N ATOM 973 NH2 ARG A 135 64.388 7.536 -3.525 1.00 0.00 N ATOM 0 H ARG A 135 65.623 2.312 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 135 67.757 1.928 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 135 66.803 4.703 -1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 135 68.533 4.422 -1.367 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.564 3.679 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 135 66.844 3.345 -3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 135 68.109 6.087 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 135 67.436 5.295 -4.966 1.00 0.00 H new ATOM 0 HE ARG A 135 65.339 5.284 -3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 135 67.473 7.831 -4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 135 66.203 9.059 -4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 135 63.716 6.842 -3.197 1.00 0.00 H new ATOM 0 HH22 ARG A 135 64.092 8.500 -3.676 1.00 0.00 H new ATOM 987 N CYS A 136 68.823 1.296 0.114 1.00 0.00 N ATOM 988 CA CYS A 136 69.596 0.996 1.288 1.00 0.00 C ATOM 989 C CYS A 136 70.648 2.081 1.502 1.00 0.00 C ATOM 990 O CYS A 136 70.843 2.912 0.644 1.00 0.00 O ATOM 991 CB CYS A 136 70.289 -0.348 1.162 1.00 0.00 C ATOM 992 SG CYS A 136 71.803 -0.439 0.173 1.00 0.00 S ATOM 0 H CYS A 136 68.917 0.623 -0.647 1.00 0.00 H new ATOM 0 HA CYS A 136 68.915 0.958 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.526 -0.696 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.573 -1.054 0.741 1.00 0.00 H new ATOM 0 HG CYS A 136 71.638 -1.290 -0.796 1.00 0.00 H new ATOM 997 N MET A 137 71.341 2.038 2.610 1.00 0.00 N ATOM 998 CA MET A 137 72.378 3.048 2.983 1.00 0.00 C ATOM 999 C MET A 137 73.301 3.426 1.867 1.00 0.00 C ATOM 1000 O MET A 137 73.528 4.617 1.608 1.00 0.00 O ATOM 1001 CB MET A 137 73.217 2.574 4.138 1.00 0.00 C ATOM 1002 CG MET A 137 72.454 2.400 5.375 1.00 0.00 C ATOM 1003 SD MET A 137 73.407 1.679 6.716 1.00 0.00 S ATOM 1004 CE MET A 137 73.605 0.022 6.047 1.00 0.00 C ATOM 0 H MET A 137 71.222 1.304 3.308 1.00 0.00 H new ATOM 0 HA MET A 137 71.802 3.932 3.255 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.686 1.627 3.872 1.00 0.00 H new ATOM 0 HB3 MET A 137 74.020 3.290 4.312 1.00 0.00 H new ATOM 0 HG2 MET A 137 72.070 3.369 5.694 1.00 0.00 H new ATOM 0 HG3 MET A 137 71.591 1.766 5.173 1.00 0.00 H new ATOM 0 HE1 MET A 137 73.038 -0.685 6.653 1.00 0.00 H new ATOM 0 HE2 MET A 137 73.237 -0.003 5.021 1.00 0.00 H new ATOM 0 HE3 MET A 137 74.660 -0.252 6.061 1.00 0.00 H new ATOM 1014 N SER A 138 73.797 2.447 1.217 1.00 0.00 N ATOM 1015 CA SER A 138 74.750 2.657 0.168 1.00 0.00 C ATOM 1016 C SER A 138 74.130 3.429 -0.999 1.00 0.00 C ATOM 1017 O SER A 138 74.744 4.356 -1.552 1.00 0.00 O ATOM 1018 CB SER A 138 75.272 1.320 -0.306 1.00 0.00 C ATOM 1019 OG SER A 138 75.748 0.555 0.795 1.00 0.00 O ATOM 0 H SER A 138 73.562 1.469 1.387 1.00 0.00 H new ATOM 0 HA SER A 138 75.573 3.255 0.559 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.481 0.775 -0.821 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.076 1.471 -1.027 1.00 0.00 H new ATOM 0 HG SER A 138 76.081 -0.309 0.473 1.00 0.00 H new ATOM 1025 N CYS A 139 72.896 3.109 -1.292 1.00 0.00 N ATOM 1026 CA CYS A 139 72.230 3.583 -2.414 1.00 0.00 C ATOM 1027 C CYS A 139 71.401 4.848 -2.114 1.00 0.00 C ATOM 1028 O CYS A 139 71.069 5.615 -3.019 1.00 0.00 O ATOM 1029 CB CYS A 139 71.411 2.429 -2.902 1.00 0.00 C ATOM 1030 SG CYS A 139 72.365 0.924 -3.283 1.00 0.00 S ATOM 0 H CYS A 139 72.331 2.486 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 139 72.922 3.917 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 139 70.663 2.187 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 139 70.872 2.737 -3.798 1.00 0.00 H new ATOM 0 HG CYS A 139 72.534 0.831 -4.569 1.00 0.00 H new