USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=26 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 -77:sc= 1.35 USER MOD Set 1.2: A 105 ASN :FLIP amide:sc= -1.32 F(o=-3.3!,f=4.2) USER MOD Set 1.3: A 106 CYS SG : rot 62:sc= 0.643 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -152:sc= 1.4 (180deg=-2.49!) USER MOD Set 1.5: A 136 CYS SG : rot -111:sc= 1.49 USER MOD Set 1.6: A 139 CYS SG : rot 98:sc= 0.618 USER MOD Set 2.1: A 87 THR OG1 : rot -16:sc= 0.502 USER MOD Set 2.2: A 90 GLN :FLIP amide:sc= -1.45 F(o=-2.3!,f=-0.95) USER MOD Set 3.1: A 86 THR OG1 : rot 106:sc= 0.888 USER MOD Set 3.2: A 122 LYS NZ :NH3+ 173:sc= 0.65 (180deg=-0.35) USER MOD Set 4.1: A 81 TYR OH : rot -15:sc= 0.141 USER MOD Set 4.2: A 127 ASN :FLIP amide:sc= -2.06! F(o=-3.6,f=-1.9!) 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 91 GLN :FLIP amide:sc= -0.0292 F(o=-1.1,f=-0.029) USER MOD Single : A 92 TYR OH : rot -140:sc= 1.02 USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 94 LYS NZ :NH3+ -148:sc= 1.27 (180deg=1.15) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 115 LYS NZ :NH3+ -148:sc= 1.18 (180deg=0.896) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.57 F(o=-8.3!,f=-1.6) USER MOD Single : A 118 HIS : no HD1:sc= -2.95! C(o=-3!,f=-7!) USER MOD Single : A 121 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 GLN : amide:sc= -2.44 K(o=-2.4,f=-3!) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.291 F(o=-1.7,f=-0.29) USER MOD Single : A 133 THR OG1 : rot 42:sc= -5.63! USER MOD Single : A 137 MET CE :methyl -169:sc= -0.889 (180deg=-1.36!) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.485 4.317 -6.540 1.00 0.00 N ATOM 49 CA TYR A 81 53.761 5.728 -6.347 1.00 0.00 C ATOM 50 C TYR A 81 54.925 5.816 -5.406 1.00 0.00 C ATOM 51 O TYR A 81 55.362 4.798 -4.901 1.00 0.00 O ATOM 52 CB TYR A 81 52.523 6.424 -5.709 1.00 0.00 C ATOM 53 CG TYR A 81 52.079 5.799 -4.388 1.00 0.00 C ATOM 54 CD1 TYR A 81 51.458 4.565 -4.378 1.00 0.00 C ATOM 55 CD2 TYR A 81 52.296 6.425 -3.160 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.069 3.967 -3.228 1.00 0.00 C ATOM 57 CE2 TYR A 81 51.898 5.825 -1.993 1.00 0.00 C ATOM 58 CZ TYR A 81 51.289 4.599 -2.027 1.00 0.00 C ATOM 59 OH TYR A 81 50.892 4.008 -0.850 1.00 0.00 O ATOM 0 HA TYR A 81 53.980 6.218 -7.296 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.754 7.476 -5.543 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.693 6.388 -6.415 1.00 0.00 H new ATOM 0 HD1 TYR A 81 51.277 4.062 -5.317 1.00 0.00 H new ATOM 0 HD2 TYR A 81 52.781 7.389 -3.128 1.00 0.00 H new ATOM 0 HE1 TYR A 81 50.589 3.000 -3.254 1.00 0.00 H new ATOM 0 HE2 TYR A 81 52.065 6.319 -1.047 1.00 0.00 H new ATOM 0 HH TYR A 81 50.269 3.277 -1.045 1.00 0.00 H new ATOM 69 N SER A 82 55.420 6.977 -5.154 1.00 0.00 N ATOM 70 CA SER A 82 56.477 7.113 -4.203 1.00 0.00 C ATOM 71 C SER A 82 55.914 7.722 -2.916 1.00 0.00 C ATOM 72 O SER A 82 55.014 8.558 -2.983 1.00 0.00 O ATOM 73 CB SER A 82 57.603 7.962 -4.773 1.00 0.00 C ATOM 74 OG SER A 82 58.170 7.339 -5.921 1.00 0.00 O ATOM 0 H SER A 82 55.114 7.847 -5.590 1.00 0.00 H new ATOM 0 HA SER A 82 56.896 6.133 -3.975 1.00 0.00 H new ATOM 0 HB2 SER A 82 57.223 8.948 -5.039 1.00 0.00 H new ATOM 0 HB3 SER A 82 58.373 8.110 -4.016 1.00 0.00 H new ATOM 0 HG SER A 82 58.891 7.900 -6.275 1.00 0.00 H new ATOM 80 N LEU A 83 56.419 7.319 -1.759 1.00 0.00 N ATOM 81 CA LEU A 83 55.855 7.803 -0.507 1.00 0.00 C ATOM 82 C LEU A 83 56.912 7.867 0.596 1.00 0.00 C ATOM 83 O LEU A 83 58.017 7.311 0.459 1.00 0.00 O ATOM 84 CB LEU A 83 54.723 6.854 -0.051 1.00 0.00 C ATOM 85 CG LEU A 83 53.808 7.351 1.092 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.866 8.454 0.646 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.062 6.211 1.731 1.00 0.00 C ATOM 0 H LEU A 83 57.201 6.672 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 83 55.470 8.808 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.096 6.634 -0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.175 5.913 0.262 1.00 0.00 H new ATOM 0 HG LEU A 83 54.460 7.789 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 83 52.247 8.766 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 83 53.446 9.305 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 83 52.228 8.085 -0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.428 6.594 2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.443 5.716 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.774 5.496 2.143 1.00 0.00 H new ATOM 99 N TYR A 84 56.575 8.595 1.641 1.00 0.00 N ATOM 100 CA TYR A 84 57.303 8.642 2.893 1.00 0.00 C ATOM 101 C TYR A 84 57.168 7.324 3.566 1.00 0.00 C ATOM 102 O TYR A 84 56.047 6.912 3.929 1.00 0.00 O ATOM 103 CB TYR A 84 56.701 9.729 3.785 1.00 0.00 C ATOM 104 CG TYR A 84 57.520 10.980 3.916 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.026 11.630 2.811 1.00 0.00 C ATOM 106 CD2 TYR A 84 57.811 11.488 5.166 1.00 0.00 C ATOM 107 CE1 TYR A 84 58.795 12.764 2.952 1.00 0.00 C ATOM 108 CE2 TYR A 84 58.575 12.619 5.329 1.00 0.00 C ATOM 109 CZ TYR A 84 59.068 13.259 4.216 1.00 0.00 C ATOM 110 OH TYR A 84 59.837 14.397 4.359 1.00 0.00 O ATOM 0 H TYR A 84 55.751 9.196 1.641 1.00 0.00 H new ATOM 0 HA TYR A 84 58.354 8.864 2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.720 9.996 3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.543 9.313 4.780 1.00 0.00 H new ATOM 0 HD1 TYR A 84 57.817 11.246 1.823 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.428 10.983 6.040 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.184 13.266 2.079 1.00 0.00 H new ATOM 0 HE2 TYR A 84 58.785 13.000 6.318 1.00 0.00 H new ATOM 0 HH TYR A 84 59.932 14.610 5.311 1.00 0.00 H new ATOM 120 N GLY A 85 58.297 6.664 3.739 1.00 0.00 N ATOM 121 CA GLY A 85 58.334 5.371 4.326 1.00 0.00 C ATOM 122 C GLY A 85 57.610 5.265 5.594 1.00 0.00 C ATOM 123 O GLY A 85 56.826 4.345 5.799 1.00 0.00 O ATOM 0 H GLY A 85 59.211 7.026 3.469 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.916 4.652 3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.374 5.089 4.490 1.00 0.00 H new ATOM 127 N THR A 86 57.864 6.221 6.408 1.00 0.00 N ATOM 128 CA THR A 86 57.340 6.373 7.759 1.00 0.00 C ATOM 129 C THR A 86 55.792 6.090 7.835 1.00 0.00 C ATOM 130 O THR A 86 55.299 5.551 8.829 1.00 0.00 O ATOM 131 CB THR A 86 57.689 7.822 8.245 1.00 0.00 C ATOM 132 OG1 THR A 86 57.277 8.090 9.582 1.00 0.00 O ATOM 133 CG2 THR A 86 57.092 8.846 7.324 1.00 0.00 C ATOM 0 H THR A 86 58.487 6.986 6.151 1.00 0.00 H new ATOM 0 HA THR A 86 57.801 5.635 8.415 1.00 0.00 H new ATOM 0 HB THR A 86 58.777 7.887 8.227 1.00 0.00 H new ATOM 0 HG1 THR A 86 58.060 8.095 10.171 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.345 9.845 7.678 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.488 8.706 6.318 1.00 0.00 H new ATOM 0 HG23 THR A 86 56.008 8.731 7.306 1.00 0.00 H new ATOM 141 N THR A 87 55.063 6.375 6.750 1.00 0.00 N ATOM 142 CA THR A 87 53.629 6.191 6.724 1.00 0.00 C ATOM 143 C THR A 87 53.185 4.789 6.233 1.00 0.00 C ATOM 144 O THR A 87 52.037 4.441 6.342 1.00 0.00 O ATOM 145 CB THR A 87 52.896 7.301 5.929 1.00 0.00 C ATOM 146 OG1 THR A 87 53.460 7.482 4.626 1.00 0.00 O ATOM 147 CG2 THR A 87 52.896 8.618 6.669 1.00 0.00 C ATOM 0 H THR A 87 55.456 6.735 5.880 1.00 0.00 H new ATOM 0 HA THR A 87 53.330 6.269 7.769 1.00 0.00 H new ATOM 0 HB THR A 87 51.865 6.966 5.819 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.345 7.062 4.591 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.372 9.368 6.077 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.392 8.496 7.628 1.00 0.00 H new ATOM 0 HG23 THR A 87 53.923 8.941 6.837 1.00 0.00 H new ATOM 155 N LEU A 88 54.091 3.995 5.686 1.00 0.00 N ATOM 156 CA LEU A 88 53.743 2.648 5.127 1.00 0.00 C ATOM 157 C LEU A 88 53.016 1.689 6.058 1.00 0.00 C ATOM 158 O LEU A 88 52.351 0.765 5.587 1.00 0.00 O ATOM 159 CB LEU A 88 54.946 1.957 4.539 1.00 0.00 C ATOM 160 CG LEU A 88 55.210 2.194 3.074 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.154 1.532 2.261 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.204 3.649 2.778 1.00 0.00 C ATOM 0 H LEU A 88 55.079 4.237 5.605 1.00 0.00 H new ATOM 0 HA LEU A 88 53.020 2.897 4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.827 2.271 5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 88 54.834 0.884 4.696 1.00 0.00 H new ATOM 0 HG LEU A 88 56.187 1.779 2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.348 1.705 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.160 0.460 2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.180 1.945 2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.396 3.805 1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.232 4.069 3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.980 4.143 3.363 1.00 0.00 H new ATOM 174 N GLU A 89 53.078 1.905 7.340 1.00 0.00 N ATOM 175 CA GLU A 89 52.409 1.017 8.281 1.00 0.00 C ATOM 176 C GLU A 89 50.893 1.308 8.314 1.00 0.00 C ATOM 177 O GLU A 89 50.117 0.633 8.985 1.00 0.00 O ATOM 178 CB GLU A 89 53.063 1.114 9.650 1.00 0.00 C ATOM 179 CG GLU A 89 54.551 0.770 9.607 1.00 0.00 C ATOM 180 CD GLU A 89 55.214 0.853 10.943 1.00 0.00 C ATOM 181 OE1 GLU A 89 55.550 1.959 11.383 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.446 -0.198 11.568 1.00 0.00 O ATOM 0 H GLU A 89 53.580 2.682 7.769 1.00 0.00 H new ATOM 0 HA GLU A 89 52.520 -0.016 7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.937 2.124 10.040 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.556 0.440 10.341 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.673 -0.238 9.210 1.00 0.00 H new ATOM 0 HG3 GLU A 89 55.054 1.447 8.917 1.00 0.00 H new ATOM 189 N GLN A 90 50.514 2.306 7.552 1.00 0.00 N ATOM 190 CA GLN A 90 49.135 2.734 7.335 1.00 0.00 C ATOM 191 C GLN A 90 48.582 2.043 6.077 1.00 0.00 C ATOM 192 O GLN A 90 47.383 1.834 5.924 1.00 0.00 O ATOM 193 CB GLN A 90 49.206 4.266 7.070 1.00 0.00 C ATOM 194 CG GLN A 90 48.711 4.747 5.685 1.00 0.00 C ATOM 195 CD GLN A 90 49.312 6.073 5.231 1.00 0.00 C ATOM 196 OE1 GLN A 90 50.428 6.007 4.519 1.00 0.00 O flip ATOM 197 NE2 GLN A 90 48.774 7.147 5.514 1.00 0.00 N flip ATOM 0 H GLN A 90 51.185 2.876 7.037 1.00 0.00 H new ATOM 0 HA GLN A 90 48.497 2.489 8.184 1.00 0.00 H new ATOM 0 HB2 GLN A 90 48.621 4.773 7.837 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.240 4.587 7.194 1.00 0.00 H new ATOM 0 HG2 GLN A 90 48.944 3.983 4.943 1.00 0.00 H new ATOM 0 HG3 GLN A 90 47.626 4.844 5.713 1.00 0.00 H new ATOM 0 HE21 GLN A 90 47.915 7.158 6.064 1.00 0.00 H new ATOM 0 HE22 GLN A 90 49.188 8.024 5.198 1.00 0.00 H new ATOM 206 N GLN A 91 49.488 1.683 5.202 1.00 0.00 N ATOM 207 CA GLN A 91 49.116 1.352 3.842 1.00 0.00 C ATOM 208 C GLN A 91 48.844 -0.137 3.511 1.00 0.00 C ATOM 209 O GLN A 91 47.703 -0.514 3.264 1.00 0.00 O ATOM 210 CB GLN A 91 50.171 1.927 2.884 1.00 0.00 C ATOM 211 CG GLN A 91 49.790 1.801 1.422 1.00 0.00 C ATOM 212 CD GLN A 91 48.543 2.583 1.091 1.00 0.00 C ATOM 213 OE1 GLN A 91 48.375 3.724 1.727 1.00 0.00 O flip ATOM 214 NE2 GLN A 91 47.766 2.187 0.233 1.00 0.00 N flip ATOM 0 H GLN A 91 50.486 1.611 5.402 1.00 0.00 H new ATOM 0 HA GLN A 91 48.135 1.810 3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 91 50.331 2.979 3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.119 1.415 3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 91 50.614 2.154 0.801 1.00 0.00 H new ATOM 0 HG3 GLN A 91 49.634 0.750 1.178 1.00 0.00 H new ATOM 0 HE21 GLN A 91 47.934 1.297 -0.235 1.00 0.00 H new ATOM 0 HE22 GLN A 91 46.950 2.747 -0.014 1.00 0.00 H new ATOM 223 N TYR A 92 49.872 -0.960 3.529 1.00 0.00 N ATOM 224 CA TYR A 92 49.795 -2.303 2.923 1.00 0.00 C ATOM 225 C TYR A 92 49.051 -3.353 3.703 1.00 0.00 C ATOM 226 O TYR A 92 48.651 -4.361 3.122 1.00 0.00 O ATOM 227 CB TYR A 92 51.176 -2.845 2.628 1.00 0.00 C ATOM 228 CG TYR A 92 51.831 -2.265 1.423 1.00 0.00 C ATOM 229 CD1 TYR A 92 51.958 -0.918 1.276 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.342 -3.081 0.434 1.00 0.00 C ATOM 231 CE1 TYR A 92 52.568 -0.379 0.195 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.956 -2.545 -0.654 1.00 0.00 C ATOM 233 CZ TYR A 92 53.065 -1.183 -0.763 1.00 0.00 C ATOM 234 OH TYR A 92 53.693 -0.637 -1.823 1.00 0.00 O ATOM 0 H TYR A 92 50.774 -0.738 3.951 1.00 0.00 H new ATOM 0 HA TYR A 92 49.215 -2.123 2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.814 -2.665 3.493 1.00 0.00 H new ATOM 0 HB3 TYR A 92 51.108 -3.926 2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 92 51.563 -0.264 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 92 52.253 -4.153 0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 92 52.656 0.693 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.354 -3.187 -1.426 1.00 0.00 H new ATOM 0 HH TYR A 92 53.449 -1.127 -2.636 1.00 0.00 H new ATOM 244 N ASN A 93 48.903 -3.141 5.022 1.00 0.00 N ATOM 245 CA ASN A 93 48.358 -4.169 5.988 1.00 0.00 C ATOM 246 C ASN A 93 49.438 -5.222 6.172 1.00 0.00 C ATOM 247 O ASN A 93 49.236 -6.294 6.734 1.00 0.00 O ATOM 248 CB ASN A 93 47.069 -4.847 5.475 1.00 0.00 C ATOM 249 CG ASN A 93 45.919 -3.895 5.229 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.761 -2.873 5.918 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.116 -4.202 4.239 1.00 0.00 N ATOM 0 H ASN A 93 49.152 -2.259 5.470 1.00 0.00 H new ATOM 0 HA ASN A 93 48.098 -3.672 6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 93 47.294 -5.373 4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.755 -5.598 6.200 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.330 -3.593 4.012 1.00 0.00 H new ATOM 0 HD22 ASN A 93 45.278 -5.050 3.695 1.00 0.00 H new ATOM 258 N LYS A 94 50.580 -4.835 5.709 1.00 0.00 N ATOM 259 CA LYS A 94 51.775 -5.577 5.572 1.00 0.00 C ATOM 260 C LYS A 94 52.862 -4.504 5.620 1.00 0.00 C ATOM 261 O LYS A 94 53.291 -3.983 4.598 1.00 0.00 O ATOM 262 CB LYS A 94 51.690 -6.196 4.184 1.00 0.00 C ATOM 263 CG LYS A 94 52.912 -6.833 3.569 1.00 0.00 C ATOM 264 CD LYS A 94 53.215 -8.176 4.136 1.00 0.00 C ATOM 265 CE LYS A 94 54.029 -9.019 3.180 1.00 0.00 C ATOM 266 NZ LYS A 94 54.289 -10.358 3.722 1.00 0.00 N ATOM 0 H LYS A 94 50.704 -3.877 5.381 1.00 0.00 H new ATOM 0 HA LYS A 94 51.955 -6.354 6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 94 50.908 -6.955 4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 94 51.351 -5.417 3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 94 52.765 -6.924 2.493 1.00 0.00 H new ATOM 0 HG3 LYS A 94 53.771 -6.179 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 94 53.760 -8.060 5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 94 52.283 -8.690 4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 94 53.499 -9.107 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 94 54.976 -8.521 2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 55.211 -10.697 3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 54.298 -10.316 4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 53.543 -11.011 3.408 1.00 0.00 H new ATOM 280 N PRO A 95 53.204 -4.052 6.809 1.00 0.00 N ATOM 281 CA PRO A 95 54.134 -2.950 6.971 1.00 0.00 C ATOM 282 C PRO A 95 55.539 -3.360 6.650 1.00 0.00 C ATOM 283 O PRO A 95 55.779 -4.491 6.363 1.00 0.00 O ATOM 284 CB PRO A 95 54.019 -2.599 8.444 1.00 0.00 C ATOM 285 CG PRO A 95 53.597 -3.874 9.096 1.00 0.00 C ATOM 286 CD PRO A 95 52.730 -4.581 8.095 1.00 0.00 C ATOM 0 HA PRO A 95 53.905 -2.119 6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 95 54.969 -2.244 8.843 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.288 -1.807 8.608 1.00 0.00 H new ATOM 0 HG2 PRO A 95 54.462 -4.482 9.362 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.049 -3.679 10.018 1.00 0.00 H new ATOM 0 HD2 PRO A 95 52.847 -5.663 8.153 1.00 0.00 H new ATOM 0 HD3 PRO A 95 51.673 -4.366 8.254 1.00 0.00 H new ATOM 294 N LEU A 96 56.464 -2.438 6.743 1.00 0.00 N ATOM 295 CA LEU A 96 57.881 -2.703 6.511 1.00 0.00 C ATOM 296 C LEU A 96 58.361 -3.874 7.359 1.00 0.00 C ATOM 297 O LEU A 96 59.140 -4.655 6.912 1.00 0.00 O ATOM 298 CB LEU A 96 58.666 -1.463 6.838 1.00 0.00 C ATOM 299 CG LEU A 96 58.426 -0.300 5.902 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.450 0.646 6.459 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.696 0.375 5.545 1.00 0.00 C ATOM 0 H LEU A 96 56.263 -1.468 6.984 1.00 0.00 H new ATOM 0 HA LEU A 96 58.030 -2.969 5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.421 -1.151 7.853 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.728 -1.708 6.827 1.00 0.00 H new ATOM 0 HG LEU A 96 57.999 -0.701 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.302 1.469 5.760 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.502 0.135 6.624 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.822 1.037 7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.489 1.206 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.175 0.751 6.449 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.359 -0.335 5.052 1.00 0.00 H new ATOM 313 N SER A 97 57.810 -4.027 8.551 1.00 0.00 N ATOM 314 CA SER A 97 58.148 -5.143 9.429 1.00 0.00 C ATOM 315 C SER A 97 57.774 -6.509 8.811 1.00 0.00 C ATOM 316 O SER A 97 58.290 -7.549 9.228 1.00 0.00 O ATOM 317 CB SER A 97 57.431 -4.960 10.757 1.00 0.00 C ATOM 318 OG SER A 97 57.747 -3.690 11.317 1.00 0.00 O ATOM 0 H SER A 97 57.118 -3.386 8.940 1.00 0.00 H new ATOM 0 HA SER A 97 59.228 -5.144 9.575 1.00 0.00 H new ATOM 0 HB2 SER A 97 56.354 -5.043 10.611 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.721 -5.752 11.447 1.00 0.00 H new ATOM 0 HG SER A 97 57.278 -3.583 12.171 1.00 0.00 H new ATOM 324 N ASP A 98 56.902 -6.489 7.818 1.00 0.00 N ATOM 325 CA ASP A 98 56.417 -7.704 7.204 1.00 0.00 C ATOM 326 C ASP A 98 56.722 -7.716 5.701 1.00 0.00 C ATOM 327 O ASP A 98 56.978 -8.763 5.117 1.00 0.00 O ATOM 328 CB ASP A 98 54.896 -7.768 7.380 1.00 0.00 C ATOM 329 CG ASP A 98 54.308 -9.167 7.214 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.724 -9.932 6.323 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.409 -9.531 8.003 1.00 0.00 O ATOM 0 H ASP A 98 56.515 -5.634 7.420 1.00 0.00 H new ATOM 0 HA ASP A 98 56.909 -8.554 7.677 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.640 -7.393 8.371 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.429 -7.101 6.656 1.00 0.00 H new ATOM 336 N LEU A 99 56.758 -6.548 5.093 1.00 0.00 N ATOM 337 CA LEU A 99 56.785 -6.434 3.666 1.00 0.00 C ATOM 338 C LEU A 99 58.180 -6.717 3.142 1.00 0.00 C ATOM 339 O LEU A 99 59.172 -6.240 3.737 1.00 0.00 O ATOM 340 CB LEU A 99 56.370 -5.002 3.291 1.00 0.00 C ATOM 341 CG LEU A 99 56.248 -4.660 1.803 1.00 0.00 C ATOM 342 CD1 LEU A 99 55.031 -5.311 1.201 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.196 -3.164 1.606 1.00 0.00 C ATOM 0 H LEU A 99 56.769 -5.654 5.584 1.00 0.00 H new ATOM 0 HA LEU A 99 56.100 -7.157 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.408 -4.798 3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.093 -4.317 3.734 1.00 0.00 H new ATOM 0 HG LEU A 99 57.130 -5.047 1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.966 -5.053 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 99 55.107 -6.393 1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 99 54.137 -4.958 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 99 56.109 -2.940 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.334 -2.757 2.134 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.108 -2.713 1.999 1.00 0.00 H new ATOM 355 N LEU A 100 58.281 -7.527 2.088 1.00 0.00 N ATOM 356 CA LEU A 100 59.550 -7.709 1.436 1.00 0.00 C ATOM 357 C LEU A 100 59.830 -6.394 0.780 1.00 0.00 C ATOM 358 O LEU A 100 59.053 -5.893 -0.014 1.00 0.00 O ATOM 359 CB LEU A 100 59.530 -8.806 0.385 1.00 0.00 C ATOM 360 CG LEU A 100 60.887 -9.506 0.042 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.712 -10.449 -1.111 1.00 0.00 C ATOM 362 CD2 LEU A 100 62.013 -8.535 -0.277 1.00 0.00 C ATOM 0 H LEU A 100 57.507 -8.053 1.683 1.00 0.00 H new ATOM 0 HA LEU A 100 60.307 -8.012 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.830 -9.574 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.129 -8.382 -0.535 1.00 0.00 H new ATOM 0 HG LEU A 100 61.176 -10.048 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.665 -10.928 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.976 -11.210 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.368 -9.896 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.921 -9.093 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.736 -7.926 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.190 -7.888 0.582 1.00 0.00 H new ATOM 374 N ILE A 101 60.879 -5.843 1.126 1.00 0.00 N ATOM 375 CA ILE A 101 61.204 -4.556 0.736 1.00 0.00 C ATOM 376 C ILE A 101 62.637 -4.558 0.236 1.00 0.00 C ATOM 377 O ILE A 101 63.444 -5.287 0.769 1.00 0.00 O ATOM 378 CB ILE A 101 60.983 -3.716 1.984 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.724 -2.885 1.817 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.196 -2.874 2.337 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.176 -2.241 3.019 1.00 0.00 C ATOM 0 H ILE A 101 61.580 -6.287 1.719 1.00 0.00 H new ATOM 0 HA ILE A 101 60.607 -4.155 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 101 60.843 -4.385 2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.929 -2.107 1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.950 -3.527 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.987 -2.293 3.235 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.051 -3.525 2.517 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.422 -2.198 1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.279 -1.681 2.755 1.00 0.00 H new ATOM 0 HD12 ILE A 101 58.924 -3.003 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 101 59.918 -1.561 3.438 1.00 0.00 H new ATOM 393 N ARG A 102 62.958 -3.791 -0.802 1.00 0.00 N ATOM 394 CA ARG A 102 64.308 -3.868 -1.382 1.00 0.00 C ATOM 395 C ARG A 102 64.815 -2.536 -1.817 1.00 0.00 C ATOM 396 O ARG A 102 64.054 -1.635 -2.033 1.00 0.00 O ATOM 397 CB ARG A 102 64.326 -4.784 -2.608 1.00 0.00 C ATOM 398 CG ARG A 102 63.873 -6.199 -2.383 1.00 0.00 C ATOM 399 CD ARG A 102 63.599 -6.887 -3.689 1.00 0.00 C ATOM 400 NE ARG A 102 63.106 -8.243 -3.523 1.00 0.00 N ATOM 401 CZ ARG A 102 62.417 -8.904 -4.466 1.00 0.00 C ATOM 402 NH1 ARG A 102 62.086 -8.285 -5.601 1.00 0.00 N ATOM 403 NH2 ARG A 102 62.073 -10.173 -4.281 1.00 0.00 N ATOM 0 H ARG A 102 62.329 -3.126 -1.252 1.00 0.00 H new ATOM 0 HA ARG A 102 64.948 -4.261 -0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.694 -4.340 -3.377 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.341 -4.808 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.638 -6.747 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 102 62.973 -6.204 -1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 102 62.868 -6.307 -4.253 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.514 -6.909 -4.281 1.00 0.00 H new ATOM 0 HE ARG A 102 63.294 -8.719 -2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 102 62.357 -7.313 -5.749 1.00 0.00 H new ATOM 0 HH12 ARG A 102 61.562 -8.784 -6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 102 62.332 -10.651 -3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 102 61.549 -10.670 -5.002 1.00 0.00 H new ATOM 417 N CYS A 103 66.131 -2.437 -1.925 1.00 0.00 N ATOM 418 CA CYS A 103 66.784 -1.308 -2.465 1.00 0.00 C ATOM 419 C CYS A 103 66.257 -1.054 -3.913 1.00 0.00 C ATOM 420 O CYS A 103 65.791 -1.988 -4.579 1.00 0.00 O ATOM 421 CB CYS A 103 68.253 -1.592 -2.553 1.00 0.00 C ATOM 422 SG CYS A 103 69.224 -0.060 -2.706 1.00 0.00 S ATOM 0 H CYS A 103 66.770 -3.173 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 103 66.595 -0.441 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.572 -2.139 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.449 -2.235 -3.411 1.00 0.00 H new ATOM 0 HG CYS A 103 69.138 0.389 -3.923 1.00 0.00 H new ATOM 427 N ILE A 104 66.365 0.144 -4.406 1.00 0.00 N ATOM 428 CA ILE A 104 65.858 0.455 -5.720 1.00 0.00 C ATOM 429 C ILE A 104 66.914 0.243 -6.759 1.00 0.00 C ATOM 430 O ILE A 104 66.671 -0.296 -7.837 1.00 0.00 O ATOM 431 CB ILE A 104 65.238 1.876 -5.773 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.376 2.026 -6.990 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.285 2.953 -5.777 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.406 3.119 -6.835 1.00 0.00 C ATOM 0 H ILE A 104 66.800 0.928 -3.920 1.00 0.00 H new ATOM 0 HA ILE A 104 65.045 -0.236 -5.946 1.00 0.00 H new ATOM 0 HB ILE A 104 64.636 1.990 -4.872 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.004 2.217 -7.860 1.00 0.00 H new ATOM 0 HG13 ILE A 104 63.846 1.092 -7.178 1.00 0.00 H new ATOM 0 HG21 ILE A 104 65.802 3.930 -5.815 1.00 0.00 H new ATOM 0 HG22 ILE A 104 66.886 2.880 -4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 104 66.928 2.832 -6.649 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.799 3.197 -7.737 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.761 2.915 -5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 104 63.937 4.057 -6.673 1.00 0.00 H new ATOM 446 N ASN A 105 68.101 0.581 -6.381 1.00 0.00 N ATOM 447 CA ASN A 105 69.251 0.445 -7.206 1.00 0.00 C ATOM 448 C ASN A 105 69.843 -0.902 -6.975 1.00 0.00 C ATOM 449 O ASN A 105 70.441 -1.461 -7.871 1.00 0.00 O ATOM 450 CB ASN A 105 70.314 1.515 -6.875 1.00 0.00 C ATOM 451 CG ASN A 105 69.894 2.411 -5.826 1.00 0.00 C ATOM 452 OD1 ASN A 105 69.965 1.883 -4.703 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 69.431 3.527 -6.031 1.00 0.00 N flip ATOM 0 H ASN A 105 68.302 0.972 -5.460 1.00 0.00 H new ATOM 0 HA ASN A 105 68.948 0.572 -8.245 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.239 1.022 -6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.535 2.092 -7.773 1.00 0.00 H new ATOM 0 HD21 ASN A 105 69.403 3.901 -6.980 1.00 0.00 H new ATOM 0 HD22 ASN A 105 69.074 4.082 -5.253 1.00 0.00 H new ATOM 460 N CYS A 106 69.673 -1.467 -5.768 1.00 0.00 N ATOM 461 CA CYS A 106 70.272 -2.759 -5.565 1.00 0.00 C ATOM 462 C CYS A 106 69.324 -3.895 -5.895 1.00 0.00 C ATOM 463 O CYS A 106 69.737 -4.920 -6.430 1.00 0.00 O ATOM 464 CB CYS A 106 70.810 -3.046 -4.156 1.00 0.00 C ATOM 465 SG CYS A 106 72.203 -2.097 -3.584 1.00 0.00 S ATOM 0 H CYS A 106 69.161 -1.070 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 106 71.119 -2.712 -6.250 1.00 0.00 H new ATOM 0 HB2 CYS A 106 69.993 -2.898 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 106 71.083 -4.100 -4.111 1.00 0.00 H new ATOM 0 HG CYS A 106 71.883 -0.838 -3.544 1.00 0.00 H new ATOM 470 N GLN A 107 68.051 -3.711 -5.508 1.00 0.00 N ATOM 471 CA GLN A 107 67.024 -4.735 -5.537 1.00 0.00 C ATOM 472 C GLN A 107 67.286 -5.781 -4.482 1.00 0.00 C ATOM 473 O GLN A 107 66.749 -6.893 -4.500 1.00 0.00 O ATOM 474 CB GLN A 107 66.817 -5.315 -6.883 1.00 0.00 C ATOM 475 CG GLN A 107 66.273 -4.298 -7.811 1.00 0.00 C ATOM 476 CD GLN A 107 67.258 -3.936 -8.880 1.00 0.00 C ATOM 477 OE1 GLN A 107 68.054 -2.953 -8.594 1.00 0.00 O flip ATOM 478 NE2 GLN A 107 67.293 -4.537 -9.948 1.00 0.00 N flip ATOM 0 H GLN A 107 67.710 -2.815 -5.158 1.00 0.00 H new ATOM 0 HA GLN A 107 66.078 -4.251 -5.295 1.00 0.00 H new ATOM 0 HB2 GLN A 107 67.762 -5.699 -7.269 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.132 -6.160 -6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.360 -4.677 -8.271 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.000 -3.404 -7.251 1.00 0.00 H new ATOM 0 HE21 GLN A 107 66.644 -5.304 -10.123 1.00 0.00 H new ATOM 0 HE22 GLN A 107 67.971 -4.270 -10.661 1.00 0.00 H new ATOM 487 N LYS A 108 68.102 -5.371 -3.554 1.00 0.00 N ATOM 488 CA LYS A 108 68.468 -6.090 -2.387 1.00 0.00 C ATOM 489 C LYS A 108 67.459 -5.816 -1.344 1.00 0.00 C ATOM 490 O LYS A 108 67.195 -4.669 -1.059 1.00 0.00 O ATOM 491 CB LYS A 108 69.749 -5.519 -1.891 1.00 0.00 C ATOM 492 CG LYS A 108 70.164 -6.061 -0.571 1.00 0.00 C ATOM 493 CD LYS A 108 71.129 -5.154 0.111 1.00 0.00 C ATOM 494 CE LYS A 108 70.415 -4.034 0.826 1.00 0.00 C ATOM 495 NZ LYS A 108 71.379 -3.214 1.593 1.00 0.00 N ATOM 0 H LYS A 108 68.556 -4.459 -3.605 1.00 0.00 H new ATOM 0 HA LYS A 108 68.547 -7.156 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.534 -5.718 -2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.651 -4.436 -1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.286 -6.200 0.059 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.618 -7.043 -0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.724 -5.723 0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.821 -4.738 -0.621 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.890 -3.409 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.662 -4.445 1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.898 -2.787 2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 72.159 -3.816 1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.758 -2.462 0.982 1.00 0.00 H new ATOM 509 N PRO A 109 66.907 -6.822 -0.762 1.00 0.00 N ATOM 510 CA PRO A 109 65.955 -6.651 0.286 1.00 0.00 C ATOM 511 C PRO A 109 66.563 -5.955 1.534 1.00 0.00 C ATOM 512 O PRO A 109 67.651 -6.316 2.017 1.00 0.00 O ATOM 513 CB PRO A 109 65.434 -8.044 0.585 1.00 0.00 C ATOM 514 CG PRO A 109 66.134 -8.973 -0.369 1.00 0.00 C ATOM 515 CD PRO A 109 67.180 -8.211 -1.082 1.00 0.00 C ATOM 0 HA PRO A 109 65.147 -5.984 -0.014 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.639 -8.322 1.619 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.353 -8.092 0.451 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.577 -9.809 0.173 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.422 -9.394 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.177 -8.504 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.134 -8.386 -2.157 1.00 0.00 H new ATOM 523 N LEU A 110 65.866 -4.950 2.010 1.00 0.00 N ATOM 524 CA LEU A 110 66.304 -4.116 3.106 1.00 0.00 C ATOM 525 C LEU A 110 65.691 -4.599 4.362 1.00 0.00 C ATOM 526 O LEU A 110 64.536 -5.056 4.386 1.00 0.00 O ATOM 527 CB LEU A 110 65.920 -2.657 2.857 1.00 0.00 C ATOM 528 CG LEU A 110 66.149 -2.091 1.476 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.850 -0.609 1.482 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.562 -2.328 1.058 1.00 0.00 C ATOM 0 H LEU A 110 64.955 -4.682 1.637 1.00 0.00 H new ATOM 0 HA LEU A 110 67.390 -4.173 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.862 -2.545 3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.472 -2.040 3.567 1.00 0.00 H new ATOM 0 HG LEU A 110 65.486 -2.587 0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.015 -0.200 0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.812 -0.448 1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.507 -0.108 2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.720 -1.917 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.236 -1.841 1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.763 -3.399 1.045 1.00 0.00 H new ATOM 542 N SER A 111 66.444 -4.518 5.381 1.00 0.00 N ATOM 543 CA SER A 111 66.061 -4.969 6.655 1.00 0.00 C ATOM 544 C SER A 111 65.562 -3.742 7.431 1.00 0.00 C ATOM 545 O SER A 111 65.548 -2.637 6.854 1.00 0.00 O ATOM 546 CB SER A 111 67.296 -5.626 7.288 1.00 0.00 C ATOM 547 OG SER A 111 67.763 -6.697 6.474 1.00 0.00 O ATOM 0 H SER A 111 67.383 -4.120 5.352 1.00 0.00 H new ATOM 0 HA SER A 111 65.259 -5.707 6.643 1.00 0.00 H new ATOM 0 HB2 SER A 111 68.086 -4.885 7.413 1.00 0.00 H new ATOM 0 HB3 SER A 111 67.048 -5.998 8.282 1.00 0.00 H new ATOM 0 HG SER A 111 68.551 -7.104 6.890 1.00 0.00 H new ATOM 553 N PRO A 112 65.110 -3.876 8.721 1.00 0.00 N ATOM 554 CA PRO A 112 64.668 -2.720 9.531 1.00 0.00 C ATOM 555 C PRO A 112 65.677 -1.570 9.513 1.00 0.00 C ATOM 556 O PRO A 112 65.308 -0.431 9.665 1.00 0.00 O ATOM 557 CB PRO A 112 64.555 -3.300 10.933 1.00 0.00 C ATOM 558 CG PRO A 112 64.200 -4.720 10.714 1.00 0.00 C ATOM 559 CD PRO A 112 64.924 -5.147 9.471 1.00 0.00 C ATOM 0 HA PRO A 112 63.741 -2.289 9.151 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.493 -3.204 11.480 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.792 -2.785 11.516 1.00 0.00 H new ATOM 0 HG2 PRO A 112 64.497 -5.331 11.566 1.00 0.00 H new ATOM 0 HG3 PRO A 112 63.123 -4.838 10.597 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.879 -5.618 9.705 1.00 0.00 H new ATOM 0 HD3 PRO A 112 64.344 -5.870 8.897 1.00 0.00 H new ATOM 567 N GLU A 113 66.933 -1.893 9.249 1.00 0.00 N ATOM 568 CA GLU A 113 67.992 -0.924 9.176 1.00 0.00 C ATOM 569 C GLU A 113 67.767 0.107 8.076 1.00 0.00 C ATOM 570 O GLU A 113 67.679 1.304 8.363 1.00 0.00 O ATOM 571 CB GLU A 113 69.365 -1.608 9.084 1.00 0.00 C ATOM 572 CG GLU A 113 69.444 -2.798 8.129 1.00 0.00 C ATOM 573 CD GLU A 113 70.762 -3.504 8.245 1.00 0.00 C ATOM 574 OE1 GLU A 113 71.742 -3.125 7.580 1.00 0.00 O ATOM 575 OE2 GLU A 113 70.857 -4.443 9.068 1.00 0.00 O ATOM 0 H GLU A 113 67.240 -2.851 9.079 1.00 0.00 H new ATOM 0 HA GLU A 113 67.980 -0.359 10.108 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.101 -0.866 8.774 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.651 -1.944 10.080 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.635 -3.496 8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 113 69.302 -2.455 7.104 1.00 0.00 H new ATOM 582 N GLU A 114 67.613 -0.324 6.837 1.00 0.00 N ATOM 583 CA GLU A 114 67.411 0.628 5.771 1.00 0.00 C ATOM 584 C GLU A 114 65.976 1.136 5.770 1.00 0.00 C ATOM 585 O GLU A 114 65.701 2.274 5.413 1.00 0.00 O ATOM 586 CB GLU A 114 67.737 0.004 4.484 1.00 0.00 C ATOM 587 CG GLU A 114 69.123 -0.595 4.451 1.00 0.00 C ATOM 588 CD GLU A 114 69.106 -2.100 4.507 1.00 0.00 C ATOM 589 OE1 GLU A 114 68.383 -2.665 5.333 1.00 0.00 O ATOM 590 OE2 GLU A 114 69.804 -2.745 3.700 1.00 0.00 O ATOM 0 H GLU A 114 67.624 -1.303 6.552 1.00 0.00 H new ATOM 0 HA GLU A 114 68.070 1.481 5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 114 67.006 -0.775 4.269 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.651 0.749 3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.631 -0.275 3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.701 -0.211 5.291 1.00 0.00 H new ATOM 597 N LYS A 115 65.075 0.284 6.205 1.00 0.00 N ATOM 598 CA LYS A 115 63.661 0.625 6.384 1.00 0.00 C ATOM 599 C LYS A 115 63.509 1.786 7.330 1.00 0.00 C ATOM 600 O LYS A 115 62.756 2.708 7.074 1.00 0.00 O ATOM 601 CB LYS A 115 62.948 -0.577 6.954 1.00 0.00 C ATOM 602 CG LYS A 115 62.643 -1.653 5.926 1.00 0.00 C ATOM 603 CD LYS A 115 62.088 -2.946 6.531 1.00 0.00 C ATOM 604 CE LYS A 115 61.645 -3.884 5.428 1.00 0.00 C ATOM 605 NZ LYS A 115 61.452 -5.280 5.867 1.00 0.00 N ATOM 0 H LYS A 115 65.296 -0.681 6.451 1.00 0.00 H new ATOM 0 HA LYS A 115 63.235 0.906 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.559 -1.008 7.747 1.00 0.00 H new ATOM 0 HB3 LYS A 115 62.015 -0.251 7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.924 -1.262 5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.554 -1.883 5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.850 -3.427 7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.247 -2.719 7.187 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.711 -3.515 5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.386 -3.865 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.686 -5.925 5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.073 -5.478 6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.461 -5.422 6.148 1.00 0.00 H new ATOM 619 N GLN A 116 64.265 1.764 8.404 1.00 0.00 N ATOM 620 CA GLN A 116 64.220 2.812 9.394 1.00 0.00 C ATOM 621 C GLN A 116 64.819 4.070 8.895 1.00 0.00 C ATOM 622 O GLN A 116 64.690 5.104 9.509 1.00 0.00 O ATOM 623 CB GLN A 116 64.836 2.383 10.707 1.00 0.00 C ATOM 624 CG GLN A 116 63.819 2.220 11.853 1.00 0.00 C ATOM 625 CD GLN A 116 62.748 1.114 11.645 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.434 0.788 10.411 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.239 0.539 12.606 1.00 0.00 N flip ATOM 0 H GLN A 116 64.928 1.018 8.615 1.00 0.00 H new ATOM 0 HA GLN A 116 63.166 3.012 9.588 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.357 1.437 10.560 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.586 3.117 11.002 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.365 2.005 12.772 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.309 3.172 12.001 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.497 0.807 13.556 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.559 -0.206 12.453 1.00 0.00 H new ATOM 636 N ARG A 117 65.466 3.999 7.783 1.00 0.00 N ATOM 637 CA ARG A 117 65.946 5.214 7.184 1.00 0.00 C ATOM 638 C ARG A 117 64.718 5.928 6.636 1.00 0.00 C ATOM 639 O ARG A 117 64.486 7.103 6.893 1.00 0.00 O ATOM 640 CB ARG A 117 66.929 4.995 6.027 1.00 0.00 C ATOM 641 CG ARG A 117 67.623 6.276 5.662 1.00 0.00 C ATOM 642 CD ARG A 117 68.482 6.137 4.447 1.00 0.00 C ATOM 643 NE ARG A 117 69.074 7.416 4.053 1.00 0.00 N ATOM 644 CZ ARG A 117 70.254 7.885 4.477 1.00 0.00 C ATOM 645 NH1 ARG A 117 70.965 7.211 5.379 1.00 0.00 N ATOM 646 NH2 ARG A 117 70.713 9.031 4.000 1.00 0.00 N ATOM 0 H ARG A 117 65.675 3.140 7.274 1.00 0.00 H new ATOM 0 HA ARG A 117 66.489 5.778 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.667 4.245 6.309 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.395 4.606 5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 117 66.878 7.052 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.237 6.605 6.501 1.00 0.00 H new ATOM 0 HD2 ARG A 117 69.274 5.414 4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 117 67.887 5.743 3.624 1.00 0.00 H new ATOM 0 HE ARG A 117 68.545 7.997 3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 117 70.611 6.330 5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 117 71.863 7.576 5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 117 70.168 9.552 3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 117 71.611 9.393 4.320 1.00 0.00 H new ATOM 660 N HIS A 118 63.899 5.160 5.944 1.00 0.00 N ATOM 661 CA HIS A 118 62.688 5.654 5.316 1.00 0.00 C ATOM 662 C HIS A 118 61.617 5.971 6.355 1.00 0.00 C ATOM 663 O HIS A 118 60.702 6.750 6.105 1.00 0.00 O ATOM 664 CB HIS A 118 62.164 4.640 4.285 1.00 0.00 C ATOM 665 CG HIS A 118 63.188 4.295 3.202 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.831 5.231 2.424 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.746 3.118 2.867 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.756 4.608 1.699 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.742 3.323 1.919 1.00 0.00 N ATOM 0 H HIS A 118 64.058 4.163 5.800 1.00 0.00 H new ATOM 0 HA HIS A 118 62.932 6.581 4.797 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.870 3.726 4.801 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.268 5.042 3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.463 2.158 3.273 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.431 5.103 1.016 1.00 0.00 H new ATOM 0 HE2 HIS A 118 65.337 2.616 1.486 1.00 0.00 H new ATOM 677 N LEU A 119 61.741 5.374 7.520 1.00 0.00 N ATOM 678 CA LEU A 119 60.785 5.596 8.589 1.00 0.00 C ATOM 679 C LEU A 119 61.226 6.708 9.517 1.00 0.00 C ATOM 680 O LEU A 119 60.550 7.718 9.622 1.00 0.00 O ATOM 681 CB LEU A 119 60.526 4.324 9.382 1.00 0.00 C ATOM 682 CG LEU A 119 60.184 3.078 8.574 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.669 1.964 9.457 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.207 3.393 7.499 1.00 0.00 C ATOM 0 H LEU A 119 62.496 4.729 7.754 1.00 0.00 H new ATOM 0 HA LEU A 119 59.853 5.901 8.114 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.410 4.110 9.982 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.708 4.515 10.077 1.00 0.00 H new ATOM 0 HG LEU A 119 61.106 2.729 8.108 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.436 1.093 8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.431 1.699 10.190 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.768 2.296 9.973 1.00 0.00 H new ATOM 0 HD21 LEU A 119 58.980 2.487 6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.291 3.784 7.943 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.632 4.139 6.828 1.00 0.00 H new ATOM 696 N ASP A 120 62.361 6.517 10.182 1.00 0.00 N ATOM 697 CA ASP A 120 62.913 7.526 11.138 1.00 0.00 C ATOM 698 C ASP A 120 63.155 8.845 10.458 1.00 0.00 C ATOM 699 O ASP A 120 62.557 9.851 10.805 1.00 0.00 O ATOM 700 CB ASP A 120 64.245 7.081 11.696 1.00 0.00 C ATOM 701 CG ASP A 120 64.771 7.990 12.791 1.00 0.00 C ATOM 702 OD1 ASP A 120 65.497 8.952 12.486 1.00 0.00 O ATOM 703 OD2 ASP A 120 64.485 7.738 13.985 1.00 0.00 O ATOM 0 H ASP A 120 62.933 5.677 10.090 1.00 0.00 H new ATOM 0 HA ASP A 120 62.173 7.627 11.932 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.146 6.069 12.089 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.974 7.039 10.887 1.00 0.00 H new ATOM 708 N LYS A 121 64.019 8.819 9.448 1.00 0.00 N ATOM 709 CA LYS A 121 64.402 10.026 8.730 1.00 0.00 C ATOM 710 C LYS A 121 63.301 10.419 7.781 1.00 0.00 C ATOM 711 O LYS A 121 63.326 11.499 7.187 1.00 0.00 O ATOM 712 CB LYS A 121 65.679 9.803 7.948 1.00 0.00 C ATOM 713 CG LYS A 121 66.819 9.225 8.753 1.00 0.00 C ATOM 714 CD LYS A 121 68.069 9.141 7.902 1.00 0.00 C ATOM 715 CE LYS A 121 69.171 8.385 8.594 1.00 0.00 C ATOM 716 NZ LYS A 121 69.670 9.080 9.810 1.00 0.00 N ATOM 0 H LYS A 121 64.469 7.969 9.108 1.00 0.00 H new ATOM 0 HA LYS A 121 64.570 10.821 9.456 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.466 9.135 7.113 1.00 0.00 H new ATOM 0 HB3 LYS A 121 65.999 10.754 7.522 1.00 0.00 H new ATOM 0 HG2 LYS A 121 67.007 9.846 9.629 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.551 8.233 9.117 1.00 0.00 H new ATOM 0 HD2 LYS A 121 67.832 8.653 6.957 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.414 10.147 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 121 68.809 7.395 8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 121 69.998 8.240 7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 70.427 8.516 10.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 70.042 10.015 9.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 68.890 9.196 10.488 1.00 0.00 H new ATOM 730 N LYS A 122 62.346 9.496 7.632 1.00 0.00 N ATOM 731 CA LYS A 122 61.145 9.677 6.850 1.00 0.00 C ATOM 732 C LYS A 122 61.495 9.889 5.378 1.00 0.00 C ATOM 733 O LYS A 122 60.881 10.684 4.691 1.00 0.00 O ATOM 734 CB LYS A 122 60.338 10.847 7.427 1.00 0.00 C ATOM 735 CG LYS A 122 60.098 10.728 8.922 1.00 0.00 C ATOM 736 CD LYS A 122 59.409 11.942 9.499 1.00 0.00 C ATOM 737 CE LYS A 122 57.894 11.919 9.317 1.00 0.00 C ATOM 738 NZ LYS A 122 57.242 10.827 10.098 1.00 0.00 N ATOM 0 H LYS A 122 62.401 8.577 8.071 1.00 0.00 H new ATOM 0 HA LYS A 122 60.528 8.780 6.903 1.00 0.00 H new ATOM 0 HB2 LYS A 122 60.865 11.779 7.223 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.378 10.905 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.493 9.843 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.052 10.581 9.429 1.00 0.00 H new ATOM 0 HD2 LYS A 122 59.639 12.011 10.562 1.00 0.00 H new ATOM 0 HD3 LYS A 122 59.811 12.838 9.027 1.00 0.00 H new ATOM 0 HE2 LYS A 122 57.480 12.879 9.625 1.00 0.00 H new ATOM 0 HE3 LYS A 122 57.660 11.795 8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 56.209 10.926 10.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 57.526 9.905 9.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 57.537 10.888 11.093 1.00 0.00 H new ATOM 752 N GLN A 123 62.481 9.148 4.902 1.00 0.00 N ATOM 753 CA GLN A 123 62.914 9.249 3.505 1.00 0.00 C ATOM 754 C GLN A 123 61.811 8.730 2.564 1.00 0.00 C ATOM 755 O GLN A 123 60.886 7.996 2.982 1.00 0.00 O ATOM 756 CB GLN A 123 64.161 8.401 3.235 1.00 0.00 C ATOM 757 CG GLN A 123 65.284 8.478 4.232 1.00 0.00 C ATOM 758 CD GLN A 123 66.012 9.793 4.352 1.00 0.00 C ATOM 759 OE1 GLN A 123 65.470 10.871 4.121 1.00 0.00 O ATOM 760 NE2 GLN A 123 67.261 9.684 4.747 1.00 0.00 N ATOM 0 H GLN A 123 63.001 8.468 5.456 1.00 0.00 H new ATOM 0 HA GLN A 123 63.131 10.302 3.323 1.00 0.00 H new ATOM 0 HB2 GLN A 123 63.849 7.359 3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.557 8.686 2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 123 64.882 8.224 5.213 1.00 0.00 H new ATOM 0 HG3 GLN A 123 66.014 7.710 3.978 1.00 0.00 H new ATOM 0 HE21 GLN A 123 67.661 8.763 4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 123 67.830 10.521 4.876 1.00 0.00 H new ATOM 769 N ARG A 124 61.949 9.061 1.306 1.00 0.00 N ATOM 770 CA ARG A 124 61.008 8.652 0.297 1.00 0.00 C ATOM 771 C ARG A 124 61.550 7.476 -0.522 1.00 0.00 C ATOM 772 O ARG A 124 62.760 7.361 -0.764 1.00 0.00 O ATOM 773 CB ARG A 124 60.664 9.832 -0.627 1.00 0.00 C ATOM 774 CG ARG A 124 61.870 10.417 -1.357 1.00 0.00 C ATOM 775 CD ARG A 124 61.484 11.568 -2.264 1.00 0.00 C ATOM 776 NE ARG A 124 60.876 12.685 -1.529 1.00 0.00 N ATOM 777 CZ ARG A 124 60.316 13.762 -2.099 1.00 0.00 C ATOM 778 NH1 ARG A 124 60.359 13.926 -3.418 1.00 0.00 N ATOM 779 NH2 ARG A 124 59.750 14.689 -1.348 1.00 0.00 N ATOM 0 H ARG A 124 62.722 9.625 0.952 1.00 0.00 H new ATOM 0 HA ARG A 124 60.099 8.323 0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 124 59.931 9.503 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 124 60.193 10.618 -0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 124 62.603 10.761 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 124 62.350 9.636 -1.947 1.00 0.00 H new ATOM 0 HD2 ARG A 124 62.369 11.923 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 124 60.785 11.211 -3.020 1.00 0.00 H new ATOM 0 HE ARG A 124 60.880 12.638 -0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 124 60.820 13.230 -4.004 1.00 0.00 H new ATOM 0 HH12 ARG A 124 59.931 14.748 -3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 124 59.738 14.586 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 124 59.324 15.508 -1.783 1.00 0.00 H new ATOM 793 N PHE A 125 60.664 6.611 -0.904 1.00 0.00 N ATOM 794 CA PHE A 125 60.955 5.469 -1.763 1.00 0.00 C ATOM 795 C PHE A 125 59.769 5.263 -2.681 1.00 0.00 C ATOM 796 O PHE A 125 58.891 6.114 -2.715 1.00 0.00 O ATOM 797 CB PHE A 125 61.225 4.189 -0.930 1.00 0.00 C ATOM 798 CG PHE A 125 60.213 3.878 0.145 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.898 4.253 0.023 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.589 3.247 1.292 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.008 3.988 0.974 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.670 2.989 2.268 1.00 0.00 C ATOM 803 CZ PHE A 125 58.393 3.351 2.094 1.00 0.00 C ATOM 0 H PHE A 125 59.684 6.667 -0.627 1.00 0.00 H new ATOM 0 HA PHE A 125 61.857 5.668 -2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.276 3.339 -1.611 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.205 4.283 -0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.579 4.776 -0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.618 2.950 1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 125 56.977 4.284 0.847 1.00 0.00 H new ATOM 0 HE2 PHE A 125 59.973 2.494 3.179 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.665 3.129 2.860 1.00 0.00 H new ATOM 813 N HIS A 126 59.717 4.154 -3.365 1.00 0.00 N ATOM 814 CA HIS A 126 58.602 3.844 -4.216 1.00 0.00 C ATOM 815 C HIS A 126 57.765 2.727 -3.538 1.00 0.00 C ATOM 816 O HIS A 126 58.287 2.011 -2.727 1.00 0.00 O ATOM 817 CB HIS A 126 59.125 3.399 -5.586 1.00 0.00 C ATOM 818 CG HIS A 126 58.075 3.391 -6.636 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.971 2.652 -6.726 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 58.075 4.210 -7.726 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.275 3.003 -7.875 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.993 3.957 -8.432 1.00 0.00 N flip ATOM 0 H HIS A 126 60.445 3.440 -3.348 1.00 0.00 H new ATOM 0 HA HIS A 126 57.967 4.717 -4.365 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.933 4.063 -5.893 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.551 2.399 -5.499 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.832 4.941 -7.969 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.346 2.585 -8.234 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.743 4.437 -9.297 1.00 0.00 H new ATOM 830 N ASN A 127 56.468 2.655 -3.831 1.00 0.00 N ATOM 831 CA ASN A 127 55.513 1.625 -3.319 1.00 0.00 C ATOM 832 C ASN A 127 55.055 0.710 -4.438 1.00 0.00 C ATOM 833 O ASN A 127 54.516 1.182 -5.438 1.00 0.00 O ATOM 834 CB ASN A 127 54.282 2.302 -2.707 1.00 0.00 C ATOM 835 CG ASN A 127 54.509 2.789 -1.307 1.00 0.00 C ATOM 836 OD1 ASN A 127 55.740 3.011 -0.963 1.00 0.00 O flip ATOM 837 ND2 ASN A 127 53.575 2.927 -0.524 1.00 0.00 N flip ATOM 0 H ASN A 127 56.019 3.328 -4.452 1.00 0.00 H new ATOM 0 HA ASN A 127 56.032 1.038 -2.561 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.989 3.144 -3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.450 1.598 -2.709 1.00 0.00 H new ATOM 0 HD21 ASN A 127 52.620 2.743 -0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 127 53.753 3.226 0.435 1.00 0.00 H new ATOM 844 N ILE A 128 55.271 -0.596 -4.286 1.00 0.00 N ATOM 845 CA ILE A 128 54.949 -1.549 -5.308 1.00 0.00 C ATOM 846 C ILE A 128 53.959 -2.575 -4.720 1.00 0.00 C ATOM 847 O ILE A 128 53.728 -2.577 -3.538 1.00 0.00 O ATOM 848 CB ILE A 128 56.274 -2.213 -5.869 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.201 -1.114 -6.406 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.964 -3.196 -6.975 1.00 0.00 C ATOM 851 CD1 ILE A 128 58.060 -0.402 -5.415 1.00 0.00 C ATOM 0 H ILE A 128 55.675 -1.008 -3.445 1.00 0.00 H new ATOM 0 HA ILE A 128 54.468 -1.067 -6.159 1.00 0.00 H new ATOM 0 HB ILE A 128 56.762 -2.754 -5.058 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.852 -1.559 -7.159 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.586 -0.372 -6.915 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.892 -3.636 -7.341 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.315 -3.983 -6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.461 -2.678 -7.792 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.663 0.347 -5.928 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.430 0.087 -4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.715 -1.119 -4.920 1.00 0.00 H new ATOM 863 N ARG A 129 53.353 -3.413 -5.503 1.00 0.00 N ATOM 864 CA ARG A 129 52.378 -4.308 -4.944 1.00 0.00 C ATOM 865 C ARG A 129 53.034 -5.589 -4.448 1.00 0.00 C ATOM 866 O ARG A 129 53.452 -6.440 -5.236 1.00 0.00 O ATOM 867 CB ARG A 129 51.276 -4.593 -5.949 1.00 0.00 C ATOM 868 CG ARG A 129 49.972 -5.045 -5.325 1.00 0.00 C ATOM 869 CD ARG A 129 49.508 -4.010 -4.314 1.00 0.00 C ATOM 870 NE ARG A 129 48.105 -4.189 -3.911 1.00 0.00 N ATOM 871 CZ ARG A 129 47.623 -4.085 -2.657 1.00 0.00 C ATOM 872 NH1 ARG A 129 48.446 -4.025 -1.619 1.00 0.00 N ATOM 873 NH2 ARG A 129 46.315 -4.096 -2.451 1.00 0.00 N ATOM 0 H ARG A 129 53.508 -3.499 -6.508 1.00 0.00 H new ATOM 0 HA ARG A 129 51.921 -3.824 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 129 51.093 -3.693 -6.536 1.00 0.00 H new ATOM 0 HB3 ARG A 129 51.620 -5.361 -6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.215 -5.180 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 129 50.105 -6.011 -4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 129 50.144 -4.063 -3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 129 49.634 -3.014 -4.738 1.00 0.00 H new ATOM 0 HE ARG A 129 47.436 -4.412 -4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 129 49.455 -4.057 -1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 129 48.070 -3.946 -0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 129 45.675 -4.183 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 129 45.947 -4.017 -1.503 1.00 0.00 H new ATOM 887 N GLY A 130 53.175 -5.678 -3.154 1.00 0.00 N ATOM 888 CA GLY A 130 53.737 -6.851 -2.533 1.00 0.00 C ATOM 889 C GLY A 130 55.105 -6.591 -1.985 1.00 0.00 C ATOM 890 O GLY A 130 55.584 -7.313 -1.118 1.00 0.00 O ATOM 0 H GLY A 130 52.905 -4.943 -2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 130 53.081 -7.186 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.786 -7.660 -3.262 1.00 0.00 H new ATOM 894 N ARG A 131 55.754 -5.590 -2.520 1.00 0.00 N ATOM 895 CA ARG A 131 57.083 -5.224 -2.104 1.00 0.00 C ATOM 896 C ARG A 131 57.271 -3.780 -2.393 1.00 0.00 C ATOM 897 O ARG A 131 56.369 -3.143 -2.914 1.00 0.00 O ATOM 898 CB ARG A 131 58.098 -5.979 -2.945 1.00 0.00 C ATOM 899 CG ARG A 131 57.961 -5.642 -4.414 1.00 0.00 C ATOM 900 CD ARG A 131 59.283 -5.331 -5.037 1.00 0.00 C ATOM 901 NE ARG A 131 59.135 -5.091 -6.464 1.00 0.00 N ATOM 902 CZ ARG A 131 59.817 -4.205 -7.187 1.00 0.00 C ATOM 903 NH1 ARG A 131 60.782 -3.483 -6.626 1.00 0.00 N ATOM 904 NH2 ARG A 131 59.544 -4.061 -8.483 1.00 0.00 N ATOM 0 H ARG A 131 55.373 -5.002 -3.261 1.00 0.00 H new ATOM 0 HA ARG A 131 57.214 -5.450 -1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 131 59.105 -5.735 -2.607 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.965 -7.051 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.500 -6.480 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.294 -4.788 -4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.719 -4.454 -4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.972 -6.159 -4.872 1.00 0.00 H new ATOM 0 HE ARG A 131 58.443 -5.655 -6.958 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.003 -3.607 -5.638 1.00 0.00 H new ATOM 0 HH12 ARG A 131 61.302 -2.805 -7.184 1.00 0.00 H new ATOM 0 HH21 ARG A 131 58.816 -4.628 -8.917 1.00 0.00 H new ATOM 0 HH22 ARG A 131 60.063 -3.384 -9.041 1.00 0.00 H new ATOM 918 N TRP A 132 58.420 -3.249 -2.085 1.00 0.00 N ATOM 919 CA TRP A 132 58.776 -2.044 -2.714 1.00 0.00 C ATOM 920 C TRP A 132 60.236 -1.961 -3.116 1.00 0.00 C ATOM 921 O TRP A 132 60.951 -2.975 -3.114 1.00 0.00 O ATOM 922 CB TRP A 132 58.279 -0.812 -2.021 1.00 0.00 C ATOM 923 CG TRP A 132 58.667 -0.460 -0.670 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.860 -0.118 0.286 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.002 -0.323 -0.156 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.578 0.233 1.386 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.924 0.094 1.108 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.213 -0.542 -0.665 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.090 0.310 1.895 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.327 -0.351 0.055 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.275 0.071 1.311 1.00 0.00 C ATOM 0 H TRP A 132 59.096 -3.628 -1.422 1.00 0.00 H new ATOM 0 HA TRP A 132 58.226 -2.072 -3.654 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.555 0.032 -2.653 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.191 -0.871 -2.026 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.782 -0.113 0.219 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.186 0.548 2.273 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.300 -0.883 -1.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.024 0.651 2.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.288 -0.545 -0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.189 0.223 1.866 1.00 0.00 H new ATOM 942 N THR A 133 60.675 -0.753 -3.478 1.00 0.00 N ATOM 943 CA THR A 133 61.999 -0.497 -3.820 1.00 0.00 C ATOM 944 C THR A 133 62.371 0.931 -3.192 1.00 0.00 C ATOM 945 O THR A 133 61.652 1.933 -3.360 1.00 0.00 O ATOM 946 CB THR A 133 62.080 -0.569 -5.350 1.00 0.00 C ATOM 947 OG1 THR A 133 63.366 -0.670 -5.825 1.00 0.00 O ATOM 948 CG2 THR A 133 61.311 0.546 -5.980 1.00 0.00 C ATOM 0 H THR A 133 60.072 0.068 -3.530 1.00 0.00 H new ATOM 0 HA THR A 133 62.723 -1.212 -3.429 1.00 0.00 H new ATOM 0 HB THR A 133 61.603 -1.502 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.875 -1.290 -5.262 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.385 0.471 -7.065 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.265 0.480 -5.682 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.722 1.501 -5.653 1.00 0.00 H new ATOM 956 N GLY A 134 63.405 0.920 -2.377 1.00 0.00 N ATOM 957 CA GLY A 134 63.873 2.043 -1.582 1.00 0.00 C ATOM 958 C GLY A 134 65.303 2.361 -1.888 1.00 0.00 C ATOM 959 O GLY A 134 65.702 2.272 -2.974 1.00 0.00 O ATOM 0 H GLY A 134 63.974 0.084 -2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.252 2.917 -1.781 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.768 1.811 -0.522 1.00 0.00 H new ATOM 963 N ARG A 135 66.066 2.718 -0.938 1.00 0.00 N ATOM 964 CA ARG A 135 67.499 2.919 -1.140 1.00 0.00 C ATOM 965 C ARG A 135 68.162 2.449 0.071 1.00 0.00 C ATOM 966 O ARG A 135 67.959 3.030 1.139 1.00 0.00 O ATOM 967 CB ARG A 135 67.917 4.400 -1.392 1.00 0.00 C ATOM 968 CG ARG A 135 67.555 5.022 -2.745 1.00 0.00 C ATOM 969 CD ARG A 135 66.116 5.491 -2.822 1.00 0.00 C ATOM 970 NE ARG A 135 65.793 6.020 -4.155 1.00 0.00 N ATOM 971 CZ ARG A 135 64.714 6.758 -4.459 1.00 0.00 C ATOM 972 NH1 ARG A 135 63.903 7.204 -3.493 1.00 0.00 N ATOM 973 NH2 ARG A 135 64.477 7.087 -5.723 1.00 0.00 N ATOM 0 H ARG A 135 65.747 2.888 0.016 1.00 0.00 H new ATOM 0 HA ARG A 135 67.786 2.373 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 135 67.468 5.013 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 135 68.998 4.469 -1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.216 5.867 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 135 67.734 4.291 -3.533 1.00 0.00 H new ATOM 0 HD2 ARG A 135 65.449 4.662 -2.587 1.00 0.00 H new ATOM 0 HD3 ARG A 135 65.943 6.262 -2.071 1.00 0.00 H new ATOM 0 HE ARG A 135 66.443 5.809 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 135 64.103 6.984 -2.517 1.00 0.00 H new ATOM 0 HH12 ARG A 135 63.085 7.764 -3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 135 65.114 6.779 -6.458 1.00 0.00 H new ATOM 0 HH22 ARG A 135 63.658 7.648 -5.959 1.00 0.00 H new ATOM 987 N CYS A 136 68.908 1.357 -0.035 1.00 0.00 N ATOM 988 CA CYS A 136 69.624 0.900 1.118 1.00 0.00 C ATOM 989 C CYS A 136 70.634 1.963 1.563 1.00 0.00 C ATOM 990 O CYS A 136 70.917 2.864 0.821 1.00 0.00 O ATOM 991 CB CYS A 136 70.304 -0.451 0.879 1.00 0.00 C ATOM 992 SG CYS A 136 71.860 -0.521 -0.092 1.00 0.00 S ATOM 0 H CYS A 136 69.023 0.798 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 136 68.903 0.744 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.508 -0.891 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.580 -1.098 0.383 1.00 0.00 H new ATOM 0 HG CYS A 136 71.638 -1.118 -1.225 1.00 0.00 H new ATOM 997 N MET A 137 71.153 1.838 2.756 1.00 0.00 N ATOM 998 CA MET A 137 72.121 2.804 3.355 1.00 0.00 C ATOM 999 C MET A 137 73.215 3.228 2.403 1.00 0.00 C ATOM 1000 O MET A 137 73.532 4.400 2.291 1.00 0.00 O ATOM 1001 CB MET A 137 72.746 2.192 4.572 1.00 0.00 C ATOM 1002 CG MET A 137 71.743 1.855 5.617 1.00 0.00 C ATOM 1003 SD MET A 137 72.431 0.888 6.961 1.00 0.00 S ATOM 1004 CE MET A 137 72.899 -0.580 6.051 1.00 0.00 C ATOM 0 H MET A 137 70.930 1.058 3.374 1.00 0.00 H new ATOM 0 HA MET A 137 71.552 3.699 3.608 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.285 1.289 4.285 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.480 2.883 4.986 1.00 0.00 H new ATOM 0 HG2 MET A 137 71.321 2.776 6.018 1.00 0.00 H new ATOM 0 HG3 MET A 137 70.923 1.301 5.161 1.00 0.00 H new ATOM 0 HE1 MET A 137 73.166 -1.372 6.751 1.00 0.00 H new ATOM 0 HE2 MET A 137 72.062 -0.908 5.434 1.00 0.00 H new ATOM 0 HE3 MET A 137 73.754 -0.356 5.413 1.00 0.00 H new ATOM 1014 N SER A 138 73.733 2.287 1.713 1.00 0.00 N ATOM 1015 CA SER A 138 74.802 2.523 0.760 1.00 0.00 C ATOM 1016 C SER A 138 74.314 3.403 -0.431 1.00 0.00 C ATOM 1017 O SER A 138 75.042 4.262 -0.954 1.00 0.00 O ATOM 1018 CB SER A 138 75.295 1.173 0.265 1.00 0.00 C ATOM 1019 OG SER A 138 75.565 0.306 1.376 1.00 0.00 O ATOM 0 H SER A 138 73.440 1.312 1.777 1.00 0.00 H new ATOM 0 HA SER A 138 75.613 3.067 1.244 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.546 0.720 -0.385 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.198 1.304 -0.331 1.00 0.00 H new ATOM 0 HG SER A 138 75.880 -0.561 1.045 1.00 0.00 H new ATOM 1025 N CYS A 139 73.068 3.231 -0.792 1.00 0.00 N ATOM 1026 CA CYS A 139 72.505 3.851 -1.894 1.00 0.00 C ATOM 1027 C CYS A 139 71.811 5.133 -1.576 1.00 0.00 C ATOM 1028 O CYS A 139 71.889 6.086 -2.332 1.00 0.00 O ATOM 1029 CB CYS A 139 71.619 2.875 -2.502 1.00 0.00 C ATOM 1030 SG CYS A 139 72.518 1.466 -3.111 1.00 0.00 S ATOM 0 H CYS A 139 72.420 2.627 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 139 73.289 4.157 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 139 70.880 2.548 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.072 3.340 -3.322 1.00 0.00 H new ATOM 0 HG CYS A 139 72.466 0.507 -2.235 1.00 0.00 H new