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 137 MET CE :methyl -116:sc= -0.541 (180deg=-1.03) USER MOD Set 1.2: A 138 SER OG : rot 180:sc=-0.00303 USER MOD Set 2.1: A 103 CYS SG : rot -92:sc= 2.46 USER MOD Set 2.2: A 105 ASN :FLIP amide:sc= -1.69 F(o=-10!,f=2.3) USER MOD Set 2.3: A 106 CYS SG : rot -61:sc= -0.643 USER MOD Set 2.4: A 108 LYS NZ :NH3+ -141:sc= 1.05 (180deg=-4.39!) USER MOD Set 2.5: A 136 CYS SG : rot -57:sc= 1.11 USER MOD Set 2.6: A 139 CYS SG : rot 153:sc= 0.0347 USER MOD Set 3.1: A 87 THR OG1 : rot -48:sc= 0.913 USER MOD Set 3.2: A 90 GLN : amide:sc= -0.562 X(o=0.35,f=0.52) USER MOD Set 4.1: A 86 THR OG1 : rot -110:sc= 0.959 USER MOD Set 4.2: A 122 LYS NZ :NH3+ -170:sc= 1.99 (180deg=0.967) USER MOD Set 5.1: A 81 TYR OH : rot 15:sc= 0 USER MOD Set 5.2: A 91 GLN :FLIP amide:sc= 0.743 F(o=-4.5,f=0.24) USER MOD Set 5.3: A 92 TYR OH : rot -103:sc= 0.825 USER MOD Set 5.4: A 127 ASN :FLIP amide:sc= -1.33 F(o=-4.5!,f=0.24) USER MOD Single : A 82 SER OG : rot 29:sc= 2.26 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ 154:sc= -0.239 (180deg=-1) 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+ -156:sc= 1.21 (180deg=0.37) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.54 F(o=-8.2!,f=-1.5) USER MOD Single : A 118 HIS : no HE2:sc= -2.7! C(o=-2.7!,f=-6.9!) USER MOD Single : A 121 LYS NZ :NH3+ -173:sc= 0.408 (180deg=0.196) USER MOD Single : A 123 GLN : amide:sc= -0.738 K(o=-0.74,f=-5.2!) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.278 F(o=-1.9,f=-0.28) USER MOD Single : A 133 THR OG1 : rot 106:sc= -6.48! USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.206 4.195 -6.486 1.00 0.00 N ATOM 49 CA TYR A 81 53.544 5.591 -6.350 1.00 0.00 C ATOM 50 C TYR A 81 54.635 5.715 -5.329 1.00 0.00 C ATOM 51 O TYR A 81 55.015 4.724 -4.731 1.00 0.00 O ATOM 52 CB TYR A 81 52.307 6.387 -5.896 1.00 0.00 C ATOM 53 CG TYR A 81 51.568 5.787 -4.700 1.00 0.00 C ATOM 54 CD1 TYR A 81 50.552 4.854 -4.901 1.00 0.00 C ATOM 55 CD2 TYR A 81 51.864 6.152 -3.378 1.00 0.00 C ATOM 56 CE1 TYR A 81 49.859 4.326 -3.869 1.00 0.00 C ATOM 57 CE2 TYR A 81 51.168 5.604 -2.332 1.00 0.00 C ATOM 58 CZ TYR A 81 50.163 4.698 -2.578 1.00 0.00 C ATOM 59 OH TYR A 81 49.441 4.189 -1.528 1.00 0.00 O ATOM 0 HA TYR A 81 53.881 5.990 -7.307 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.616 7.401 -5.644 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.614 6.464 -6.733 1.00 0.00 H new ATOM 0 HD1 TYR A 81 50.313 4.545 -5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 81 52.646 6.870 -3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 81 49.069 3.614 -4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 81 51.408 5.883 -1.317 1.00 0.00 H new ATOM 0 HH TYR A 81 48.922 3.415 -1.832 1.00 0.00 H new ATOM 69 N SER A 82 55.115 6.892 -5.112 1.00 0.00 N ATOM 70 CA SER A 82 56.135 7.112 -4.137 1.00 0.00 C ATOM 71 C SER A 82 55.455 7.547 -2.837 1.00 0.00 C ATOM 72 O SER A 82 54.406 8.205 -2.881 1.00 0.00 O ATOM 73 CB SER A 82 57.074 8.215 -4.629 1.00 0.00 C ATOM 74 OG SER A 82 58.160 8.435 -3.741 1.00 0.00 O ATOM 0 H SER A 82 54.813 7.732 -5.605 1.00 0.00 H new ATOM 0 HA SER A 82 56.716 6.205 -3.972 1.00 0.00 H new ATOM 0 HB2 SER A 82 57.460 7.948 -5.613 1.00 0.00 H new ATOM 0 HB3 SER A 82 56.512 9.141 -4.748 1.00 0.00 H new ATOM 0 HG SER A 82 58.374 7.601 -3.273 1.00 0.00 H new ATOM 80 N LEU A 83 56.035 7.227 -1.701 1.00 0.00 N ATOM 81 CA LEU A 83 55.425 7.595 -0.440 1.00 0.00 C ATOM 82 C LEU A 83 56.477 7.724 0.645 1.00 0.00 C ATOM 83 O LEU A 83 57.595 7.204 0.515 1.00 0.00 O ATOM 84 CB LEU A 83 54.418 6.521 -0.005 1.00 0.00 C ATOM 85 CG LEU A 83 53.468 6.912 1.137 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.432 7.920 0.712 1.00 0.00 C ATOM 87 CD2 LEU A 83 52.850 5.713 1.775 1.00 0.00 C ATOM 0 H LEU A 83 56.916 6.720 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 83 54.920 8.551 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 83 53.818 6.242 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 83 54.972 5.633 0.298 1.00 0.00 H new ATOM 0 HG LEU A 83 54.079 7.404 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 83 51.788 8.159 1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 83 52.927 8.827 0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 83 51.829 7.504 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.185 6.030 2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.280 5.157 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.633 5.074 2.184 1.00 0.00 H new ATOM 99 N TYR A 84 56.117 8.423 1.700 1.00 0.00 N ATOM 100 CA TYR A 84 56.909 8.516 2.898 1.00 0.00 C ATOM 101 C TYR A 84 56.773 7.245 3.634 1.00 0.00 C ATOM 102 O TYR A 84 55.681 6.900 4.096 1.00 0.00 O ATOM 103 CB TYR A 84 56.440 9.675 3.756 1.00 0.00 C ATOM 104 CG TYR A 84 57.422 10.802 3.824 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.151 11.170 2.718 1.00 0.00 C ATOM 106 CD2 TYR A 84 57.644 11.465 5.009 1.00 0.00 C ATOM 107 CE1 TYR A 84 59.087 12.188 2.788 1.00 0.00 C ATOM 108 CE2 TYR A 84 58.569 12.482 5.100 1.00 0.00 C ATOM 109 CZ TYR A 84 59.293 12.840 3.986 1.00 0.00 C ATOM 110 OH TYR A 84 60.217 13.864 4.066 1.00 0.00 O ATOM 0 H TYR A 84 55.246 8.952 1.745 1.00 0.00 H new ATOM 0 HA TYR A 84 57.954 8.694 2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.495 10.050 3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.243 9.313 4.765 1.00 0.00 H new ATOM 0 HD1 TYR A 84 57.991 10.658 1.781 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.081 11.182 5.886 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.651 12.469 1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 84 58.725 12.994 6.038 1.00 0.00 H new ATOM 0 HH TYR A 84 60.237 14.216 4.980 1.00 0.00 H new ATOM 120 N GLY A 85 57.876 6.549 3.738 1.00 0.00 N ATOM 121 CA GLY A 85 57.897 5.257 4.323 1.00 0.00 C ATOM 122 C GLY A 85 57.352 5.174 5.651 1.00 0.00 C ATOM 123 O GLY A 85 56.691 4.223 5.980 1.00 0.00 O ATOM 0 H GLY A 85 58.786 6.876 3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.343 4.575 3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 85 58.928 4.905 4.349 1.00 0.00 H new ATOM 127 N THR A 86 57.644 6.157 6.400 1.00 0.00 N ATOM 128 CA THR A 86 57.182 6.327 7.773 1.00 0.00 C ATOM 129 C THR A 86 55.628 6.055 7.926 1.00 0.00 C ATOM 130 O THR A 86 55.148 5.804 9.026 1.00 0.00 O ATOM 131 CB THR A 86 57.532 7.776 8.223 1.00 0.00 C ATOM 132 OG1 THR A 86 57.220 8.020 9.593 1.00 0.00 O ATOM 133 CG2 THR A 86 56.820 8.778 7.358 1.00 0.00 C ATOM 0 H THR A 86 58.241 6.922 6.086 1.00 0.00 H new ATOM 0 HA THR A 86 57.682 5.595 8.407 1.00 0.00 H new ATOM 0 HB THR A 86 58.611 7.885 8.110 1.00 0.00 H new ATOM 0 HG1 THR A 86 56.460 8.636 9.651 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.074 9.786 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.125 8.645 6.320 1.00 0.00 H new ATOM 0 HG23 THR A 86 55.743 8.630 7.441 1.00 0.00 H new ATOM 141 N THR A 87 54.863 6.191 6.825 1.00 0.00 N ATOM 142 CA THR A 87 53.443 5.907 6.839 1.00 0.00 C ATOM 143 C THR A 87 53.089 4.474 6.342 1.00 0.00 C ATOM 144 O THR A 87 51.979 4.054 6.491 1.00 0.00 O ATOM 145 CB THR A 87 52.636 6.949 6.027 1.00 0.00 C ATOM 146 OG1 THR A 87 53.031 6.917 4.657 1.00 0.00 O ATOM 147 CG2 THR A 87 52.863 8.343 6.560 1.00 0.00 C ATOM 0 H THR A 87 55.220 6.497 5.920 1.00 0.00 H new ATOM 0 HA THR A 87 53.158 5.970 7.889 1.00 0.00 H new ATOM 0 HB THR A 87 51.580 6.695 6.119 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.009 6.932 4.598 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.285 9.056 5.972 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.546 8.390 7.602 1.00 0.00 H new ATOM 0 HG23 THR A 87 53.922 8.591 6.491 1.00 0.00 H new ATOM 155 N LEU A 88 54.036 3.764 5.745 1.00 0.00 N ATOM 156 CA LEU A 88 53.812 2.448 5.051 1.00 0.00 C ATOM 157 C LEU A 88 52.981 1.400 5.769 1.00 0.00 C ATOM 158 O LEU A 88 52.290 0.607 5.103 1.00 0.00 O ATOM 159 CB LEU A 88 55.127 1.855 4.614 1.00 0.00 C ATOM 160 CG LEU A 88 55.407 1.867 3.124 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.591 0.817 2.433 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.060 3.206 2.549 1.00 0.00 C ATOM 0 H LEU A 88 55.009 4.069 5.714 1.00 0.00 H new ATOM 0 HA LEU A 88 53.187 2.724 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.930 2.394 5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.169 0.823 4.962 1.00 0.00 H new ATOM 0 HG LEU A 88 56.467 1.663 2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.802 0.837 1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.845 -0.164 2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.531 1.013 2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.264 3.206 1.478 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.003 3.411 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.660 3.976 3.033 1.00 0.00 H new ATOM 174 N GLU A 89 53.014 1.379 7.071 1.00 0.00 N ATOM 175 CA GLU A 89 52.241 0.408 7.829 1.00 0.00 C ATOM 176 C GLU A 89 50.738 0.649 7.575 1.00 0.00 C ATOM 177 O GLU A 89 49.929 -0.282 7.529 1.00 0.00 O ATOM 178 CB GLU A 89 52.557 0.491 9.332 1.00 0.00 C ATOM 179 CG GLU A 89 54.049 0.624 9.700 1.00 0.00 C ATOM 180 CD GLU A 89 54.461 2.077 9.781 1.00 0.00 C ATOM 181 OE1 GLU A 89 54.506 2.748 8.755 1.00 0.00 O ATOM 182 OE2 GLU A 89 54.638 2.585 10.910 1.00 0.00 O ATOM 0 H GLU A 89 53.566 2.020 7.640 1.00 0.00 H new ATOM 0 HA GLU A 89 52.511 -0.594 7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.022 1.344 9.749 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.161 -0.402 9.817 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.236 0.136 10.656 1.00 0.00 H new ATOM 0 HG3 GLU A 89 54.658 0.111 8.956 1.00 0.00 H new ATOM 189 N GLN A 90 50.425 1.908 7.329 1.00 0.00 N ATOM 190 CA GLN A 90 49.096 2.410 6.997 1.00 0.00 C ATOM 191 C GLN A 90 48.681 1.998 5.598 1.00 0.00 C ATOM 192 O GLN A 90 47.499 1.809 5.314 1.00 0.00 O ATOM 193 CB GLN A 90 49.137 3.967 7.141 1.00 0.00 C ATOM 194 CG GLN A 90 48.332 4.848 6.136 1.00 0.00 C ATOM 195 CD GLN A 90 48.986 5.088 4.737 1.00 0.00 C ATOM 196 OE1 GLN A 90 48.281 5.265 3.743 1.00 0.00 O ATOM 197 NE2 GLN A 90 50.299 5.092 4.646 1.00 0.00 N ATOM 0 H GLN A 90 51.125 2.650 7.356 1.00 0.00 H new ATOM 0 HA GLN A 90 48.353 1.985 7.672 1.00 0.00 H new ATOM 0 HB2 GLN A 90 48.788 4.213 8.144 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.181 4.274 7.082 1.00 0.00 H new ATOM 0 HG2 GLN A 90 47.357 4.385 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 90 48.154 5.818 6.600 1.00 0.00 H new ATOM 0 HE21 GLN A 90 50.868 4.944 5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 90 50.747 5.243 3.742 1.00 0.00 H new ATOM 206 N GLN A 91 49.650 1.821 4.752 1.00 0.00 N ATOM 207 CA GLN A 91 49.386 1.644 3.361 1.00 0.00 C ATOM 208 C GLN A 91 48.998 0.206 3.043 1.00 0.00 C ATOM 209 O GLN A 91 47.929 -0.041 2.470 1.00 0.00 O ATOM 210 CB GLN A 91 50.595 2.134 2.538 1.00 0.00 C ATOM 211 CG GLN A 91 50.221 2.693 1.184 1.00 0.00 C ATOM 212 CD GLN A 91 50.181 1.669 0.092 1.00 0.00 C ATOM 213 OE1 GLN A 91 51.237 1.601 -0.645 1.00 0.00 O flip ATOM 214 NE2 GLN A 91 49.171 1.003 -0.131 1.00 0.00 N flip ATOM 0 H GLN A 91 50.638 1.796 5.006 1.00 0.00 H new ATOM 0 HA GLN A 91 48.525 2.250 3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 91 51.123 2.901 3.105 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.289 1.305 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 91 49.244 3.170 1.257 1.00 0.00 H new ATOM 0 HG3 GLN A 91 50.936 3.470 0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 91 48.358 1.089 0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 91 49.146 0.365 -0.926 1.00 0.00 H new ATOM 223 N TYR A 92 49.818 -0.737 3.460 1.00 0.00 N ATOM 224 CA TYR A 92 49.572 -2.125 3.120 1.00 0.00 C ATOM 225 C TYR A 92 48.786 -2.889 4.121 1.00 0.00 C ATOM 226 O TYR A 92 48.218 -3.925 3.796 1.00 0.00 O ATOM 227 CB TYR A 92 50.853 -2.853 2.811 1.00 0.00 C ATOM 228 CG TYR A 92 51.336 -2.419 1.510 1.00 0.00 C ATOM 229 CD1 TYR A 92 50.752 -2.902 0.369 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.273 -1.443 1.416 1.00 0.00 C ATOM 231 CE1 TYR A 92 51.086 -2.401 -0.851 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.648 -0.948 0.210 1.00 0.00 C ATOM 233 CZ TYR A 92 52.037 -1.418 -0.930 1.00 0.00 C ATOM 234 OH TYR A 92 52.347 -0.871 -2.147 1.00 0.00 O ATOM 0 H TYR A 92 50.650 -0.573 4.027 1.00 0.00 H new ATOM 0 HA TYR A 92 48.949 -2.073 2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.599 -2.647 3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 92 50.685 -3.930 2.811 1.00 0.00 H new ATOM 0 HD1 TYR A 92 50.017 -3.690 0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 92 52.728 -1.054 2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 92 50.608 -2.773 -1.745 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.418 -0.193 0.145 1.00 0.00 H new ATOM 0 HH TYR A 92 53.194 -1.245 -2.468 1.00 0.00 H new ATOM 244 N ASN A 93 48.784 -2.394 5.352 1.00 0.00 N ATOM 245 CA ASN A 93 48.190 -3.081 6.543 1.00 0.00 C ATOM 246 C ASN A 93 49.136 -4.192 6.973 1.00 0.00 C ATOM 247 O ASN A 93 48.904 -4.926 7.942 1.00 0.00 O ATOM 248 CB ASN A 93 46.750 -3.637 6.322 1.00 0.00 C ATOM 249 CG ASN A 93 45.725 -2.574 5.962 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.109 -1.954 6.831 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.512 -2.377 4.689 1.00 0.00 N ATOM 0 H ASN A 93 49.197 -1.489 5.578 1.00 0.00 H new ATOM 0 HA ASN A 93 48.076 -2.330 7.325 1.00 0.00 H new ATOM 0 HB2 ASN A 93 46.778 -4.384 5.528 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.426 -4.147 7.229 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.818 -1.693 4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 93 46.040 -2.907 3.996 1.00 0.00 H new ATOM 258 N LYS A 94 50.210 -4.274 6.229 1.00 0.00 N ATOM 259 CA LYS A 94 51.290 -5.135 6.434 1.00 0.00 C ATOM 260 C LYS A 94 52.488 -4.201 6.325 1.00 0.00 C ATOM 261 O LYS A 94 52.679 -3.521 5.312 1.00 0.00 O ATOM 262 CB LYS A 94 51.252 -6.311 5.403 1.00 0.00 C ATOM 263 CG LYS A 94 51.732 -6.004 4.050 1.00 0.00 C ATOM 264 CD LYS A 94 53.110 -6.541 3.869 1.00 0.00 C ATOM 265 CE LYS A 94 53.126 -7.996 3.402 1.00 0.00 C ATOM 266 NZ LYS A 94 52.268 -8.228 2.218 1.00 0.00 N ATOM 0 H LYS A 94 50.337 -3.684 5.407 1.00 0.00 H new ATOM 0 HA LYS A 94 51.302 -5.657 7.391 1.00 0.00 H new ATOM 0 HB2 LYS A 94 51.848 -7.133 5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 94 50.225 -6.668 5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 94 51.062 -6.440 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 94 51.728 -4.926 3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 94 53.641 -5.926 3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 94 53.652 -6.461 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 94 54.150 -8.286 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 94 52.793 -8.638 4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 52.624 -9.048 1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 51.292 -8.413 2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 52.284 -7.386 1.607 1.00 0.00 H new ATOM 280 N PRO A 95 53.211 -4.032 7.405 1.00 0.00 N ATOM 281 CA PRO A 95 54.254 -3.036 7.476 1.00 0.00 C ATOM 282 C PRO A 95 55.538 -3.487 6.825 1.00 0.00 C ATOM 283 O PRO A 95 55.650 -4.613 6.390 1.00 0.00 O ATOM 284 CB PRO A 95 54.453 -2.869 8.976 1.00 0.00 C ATOM 285 CG PRO A 95 54.159 -4.218 9.538 1.00 0.00 C ATOM 286 CD PRO A 95 53.101 -4.814 8.650 1.00 0.00 C ATOM 0 HA PRO A 95 53.984 -2.120 6.950 1.00 0.00 H new ATOM 0 HB2 PRO A 95 55.470 -2.553 9.210 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.783 -2.113 9.385 1.00 0.00 H new ATOM 0 HG2 PRO A 95 55.054 -4.840 9.550 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.809 -4.144 10.567 1.00 0.00 H new ATOM 0 HD2 PRO A 95 53.277 -5.875 8.474 1.00 0.00 H new ATOM 0 HD3 PRO A 95 52.109 -4.725 9.093 1.00 0.00 H new ATOM 294 N LEU A 96 56.503 -2.594 6.802 1.00 0.00 N ATOM 295 CA LEU A 96 57.850 -2.838 6.301 1.00 0.00 C ATOM 296 C LEU A 96 58.437 -4.083 6.916 1.00 0.00 C ATOM 297 O LEU A 96 59.028 -4.869 6.232 1.00 0.00 O ATOM 298 CB LEU A 96 58.703 -1.642 6.631 1.00 0.00 C ATOM 299 CG LEU A 96 58.367 -0.381 5.882 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.508 0.499 6.701 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.618 0.312 5.462 1.00 0.00 C ATOM 0 H LEU A 96 56.373 -1.641 7.143 1.00 0.00 H new ATOM 0 HA LEU A 96 57.815 -2.989 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.621 -1.442 7.699 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.745 -1.895 6.433 1.00 0.00 H new ATOM 0 HG LEU A 96 57.806 -0.640 4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.277 1.405 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.583 -0.022 6.947 1.00 0.00 H new ATOM 0 HD13 LEU A 96 58.030 0.764 7.620 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.365 1.224 4.921 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.207 0.565 6.343 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.198 -0.345 4.814 1.00 0.00 H new ATOM 313 N SER A 97 58.187 -4.293 8.192 1.00 0.00 N ATOM 314 CA SER A 97 58.661 -5.471 8.920 1.00 0.00 C ATOM 315 C SER A 97 58.179 -6.784 8.247 1.00 0.00 C ATOM 316 O SER A 97 58.828 -7.836 8.354 1.00 0.00 O ATOM 317 CB SER A 97 58.139 -5.395 10.365 1.00 0.00 C ATOM 318 OG SER A 97 58.580 -6.477 11.172 1.00 0.00 O ATOM 0 H SER A 97 57.644 -3.649 8.767 1.00 0.00 H new ATOM 0 HA SER A 97 59.751 -5.480 8.911 1.00 0.00 H new ATOM 0 HB2 SER A 97 58.465 -4.457 10.814 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.049 -5.380 10.351 1.00 0.00 H new ATOM 0 HG SER A 97 58.220 -6.377 12.078 1.00 0.00 H new ATOM 324 N ASP A 98 57.077 -6.700 7.524 1.00 0.00 N ATOM 325 CA ASP A 98 56.478 -7.863 6.915 1.00 0.00 C ATOM 326 C ASP A 98 56.504 -7.778 5.392 1.00 0.00 C ATOM 327 O ASP A 98 56.343 -8.778 4.695 1.00 0.00 O ATOM 328 CB ASP A 98 55.040 -7.964 7.370 1.00 0.00 C ATOM 329 CG ASP A 98 54.393 -9.272 6.983 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.904 -10.341 7.367 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.338 -9.255 6.335 1.00 0.00 O ATOM 0 H ASP A 98 56.579 -5.828 7.346 1.00 0.00 H new ATOM 0 HA ASP A 98 57.050 -8.740 7.219 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.998 -7.850 8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.469 -7.141 6.940 1.00 0.00 H new ATOM 336 N LEU A 99 56.710 -6.595 4.875 1.00 0.00 N ATOM 337 CA LEU A 99 56.643 -6.362 3.459 1.00 0.00 C ATOM 338 C LEU A 99 58.018 -6.605 2.881 1.00 0.00 C ATOM 339 O LEU A 99 59.004 -6.106 3.443 1.00 0.00 O ATOM 340 CB LEU A 99 56.217 -4.901 3.252 1.00 0.00 C ATOM 341 CG LEU A 99 55.958 -4.409 1.821 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.617 -4.881 1.332 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.033 -2.910 1.756 1.00 0.00 C ATOM 0 H LEU A 99 56.929 -5.765 5.426 1.00 0.00 H new ATOM 0 HA LEU A 99 55.929 -7.022 2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.307 -4.736 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 99 56.989 -4.266 3.686 1.00 0.00 H new ATOM 0 HG LEU A 99 56.730 -4.826 1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.453 -4.522 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.590 -5.971 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 99 53.835 -4.494 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 99 55.847 -2.580 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.283 -2.479 2.419 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.024 -2.581 2.068 1.00 0.00 H new ATOM 355 N LEU A 100 58.116 -7.420 1.826 1.00 0.00 N ATOM 356 CA LEU A 100 59.396 -7.622 1.193 1.00 0.00 C ATOM 357 C LEU A 100 59.757 -6.302 0.599 1.00 0.00 C ATOM 358 O LEU A 100 58.988 -5.691 -0.099 1.00 0.00 O ATOM 359 CB LEU A 100 59.371 -8.696 0.116 1.00 0.00 C ATOM 360 CG LEU A 100 60.738 -9.453 -0.188 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.602 -10.363 -1.385 1.00 0.00 C ATOM 362 CD2 LEU A 100 61.917 -8.513 -0.420 1.00 0.00 C ATOM 0 H LEU A 100 57.338 -7.933 1.410 1.00 0.00 H new ATOM 0 HA LEU A 100 60.123 -7.972 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.628 -9.441 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.025 -8.237 -0.810 1.00 0.00 H new ATOM 0 HG LEU A 100 60.947 -10.035 0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.551 -10.867 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.828 -11.106 -1.191 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.328 -9.774 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.815 -9.098 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.706 -7.868 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.074 -7.901 0.468 1.00 0.00 H new ATOM 374 N ILE A 101 60.861 -5.856 0.908 1.00 0.00 N ATOM 375 CA ILE A 101 61.238 -4.572 0.575 1.00 0.00 C ATOM 376 C ILE A 101 62.688 -4.604 0.112 1.00 0.00 C ATOM 377 O ILE A 101 63.463 -5.343 0.670 1.00 0.00 O ATOM 378 CB ILE A 101 61.005 -3.778 1.844 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.734 -2.959 1.705 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.202 -2.944 2.242 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.248 -2.335 2.935 1.00 0.00 C ATOM 0 H ILE A 101 61.567 -6.384 1.421 1.00 0.00 H new ATOM 0 HA ILE A 101 60.682 -4.119 -0.246 1.00 0.00 H new ATOM 0 HB ILE A 101 60.871 -4.479 2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.906 -2.177 0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.949 -3.604 1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.976 -2.397 3.158 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.060 -3.595 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.434 -2.237 1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.337 -1.775 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 101 59.036 -3.107 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 101 60.008 -1.658 3.324 1.00 0.00 H new ATOM 393 N ARG A 102 63.048 -3.852 -0.929 1.00 0.00 N ATOM 394 CA ARG A 102 64.417 -3.941 -1.483 1.00 0.00 C ATOM 395 C ARG A 102 64.940 -2.618 -1.931 1.00 0.00 C ATOM 396 O ARG A 102 64.185 -1.699 -2.164 1.00 0.00 O ATOM 397 CB ARG A 102 64.485 -4.926 -2.679 1.00 0.00 C ATOM 398 CG ARG A 102 64.148 -6.369 -2.369 1.00 0.00 C ATOM 399 CD ARG A 102 63.970 -7.225 -3.613 1.00 0.00 C ATOM 400 NE ARG A 102 63.802 -8.645 -3.267 1.00 0.00 N ATOM 401 CZ ARG A 102 63.782 -9.667 -4.141 1.00 0.00 C ATOM 402 NH1 ARG A 102 63.888 -9.444 -5.450 1.00 0.00 N ATOM 403 NH2 ARG A 102 63.662 -10.910 -3.691 1.00 0.00 N ATOM 0 H ARG A 102 62.435 -3.188 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 102 65.039 -4.307 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.805 -4.573 -3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.491 -4.890 -3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.940 -6.796 -1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 102 63.232 -6.402 -1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 102 63.101 -6.880 -4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.836 -7.108 -4.265 1.00 0.00 H new ATOM 0 HE ARG A 102 63.691 -8.874 -2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 102 63.986 -8.490 -5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 102 63.872 -10.227 -6.104 1.00 0.00 H new ATOM 0 HH21 ARG A 102 63.586 -11.084 -2.689 1.00 0.00 H new ATOM 0 HH22 ARG A 102 63.646 -11.691 -4.347 1.00 0.00 H new ATOM 417 N CYS A 103 66.266 -2.537 -1.995 1.00 0.00 N ATOM 418 CA CYS A 103 66.932 -1.430 -2.528 1.00 0.00 C ATOM 419 C CYS A 103 66.493 -1.209 -3.999 1.00 0.00 C ATOM 420 O CYS A 103 66.316 -2.173 -4.746 1.00 0.00 O ATOM 421 CB CYS A 103 68.392 -1.683 -2.504 1.00 0.00 C ATOM 422 SG CYS A 103 69.302 -0.154 -2.218 1.00 0.00 S ATOM 0 H CYS A 103 66.889 -3.272 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 103 66.689 -0.548 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.628 -2.404 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.704 -2.126 -3.450 1.00 0.00 H new ATOM 0 HG CYS A 103 69.613 0.386 -3.359 1.00 0.00 H new ATOM 427 N ILE A 104 66.385 0.020 -4.406 1.00 0.00 N ATOM 428 CA ILE A 104 65.877 0.374 -5.714 1.00 0.00 C ATOM 429 C ILE A 104 66.911 0.169 -6.776 1.00 0.00 C ATOM 430 O ILE A 104 66.646 -0.256 -7.904 1.00 0.00 O ATOM 431 CB ILE A 104 65.320 1.847 -5.715 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.409 2.056 -6.884 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.424 2.866 -5.781 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.459 3.146 -6.659 1.00 0.00 C ATOM 0 H ILE A 104 66.649 0.824 -3.836 1.00 0.00 H new ATOM 0 HA ILE A 104 65.047 -0.293 -5.947 1.00 0.00 H new ATOM 0 HB ILE A 104 64.776 1.981 -4.780 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.004 2.273 -7.771 1.00 0.00 H new ATOM 0 HG13 ILE A 104 63.861 1.135 -7.084 1.00 0.00 H new ATOM 0 HG21 ILE A 104 65.995 3.868 -5.780 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.078 2.750 -4.917 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.000 2.719 -6.695 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.820 3.259 -7.535 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.844 2.919 -5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 104 64.004 4.074 -6.486 1.00 0.00 H new ATOM 446 N ASN A 105 68.078 0.422 -6.373 1.00 0.00 N ATOM 447 CA ASN A 105 69.233 0.357 -7.172 1.00 0.00 C ATOM 448 C ASN A 105 69.933 -0.940 -6.992 1.00 0.00 C ATOM 449 O ASN A 105 70.465 -1.460 -7.948 1.00 0.00 O ATOM 450 CB ASN A 105 70.158 1.585 -6.906 1.00 0.00 C ATOM 451 CG ASN A 105 69.900 2.238 -5.617 1.00 0.00 C ATOM 452 OD1 ASN A 105 69.852 1.442 -4.619 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 69.849 3.464 -5.510 1.00 0.00 N flip ATOM 0 H ASN A 105 68.275 0.700 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 105 68.937 0.406 -8.220 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.198 1.261 -6.940 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.024 2.312 -7.707 1.00 0.00 H new ATOM 0 HD21 ASN A 105 69.892 4.051 -6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 105 69.764 3.892 -4.588 1.00 0.00 H new ATOM 460 N CYS A 106 69.859 -1.552 -5.802 1.00 0.00 N ATOM 461 CA CYS A 106 70.613 -2.776 -5.691 1.00 0.00 C ATOM 462 C CYS A 106 69.768 -4.050 -5.670 1.00 0.00 C ATOM 463 O CYS A 106 70.299 -5.155 -5.842 1.00 0.00 O ATOM 464 CB CYS A 106 71.808 -2.790 -4.683 1.00 0.00 C ATOM 465 SG CYS A 106 71.462 -2.813 -2.893 1.00 0.00 S ATOM 0 H CYS A 106 69.334 -1.247 -4.982 1.00 0.00 H new ATOM 0 HA CYS A 106 71.127 -2.787 -6.652 1.00 0.00 H new ATOM 0 HB2 CYS A 106 72.419 -3.664 -4.910 1.00 0.00 H new ATOM 0 HB3 CYS A 106 72.420 -1.912 -4.888 1.00 0.00 H new ATOM 0 HG CYS A 106 70.800 -1.743 -2.565 1.00 0.00 H new ATOM 470 N GLN A 107 68.445 -3.894 -5.455 1.00 0.00 N ATOM 471 CA GLN A 107 67.481 -4.988 -5.429 1.00 0.00 C ATOM 472 C GLN A 107 67.663 -5.924 -4.268 1.00 0.00 C ATOM 473 O GLN A 107 67.055 -6.992 -4.186 1.00 0.00 O ATOM 474 CB GLN A 107 67.445 -5.717 -6.705 1.00 0.00 C ATOM 475 CG GLN A 107 66.736 -4.952 -7.764 1.00 0.00 C ATOM 476 CD GLN A 107 67.665 -4.418 -8.821 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.978 -5.096 -9.791 1.00 0.00 O ATOM 478 NE2 GLN A 107 68.060 -3.190 -8.686 1.00 0.00 N ATOM 0 H GLN A 107 68.019 -2.981 -5.293 1.00 0.00 H new ATOM 0 HA GLN A 107 66.510 -4.515 -5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 107 68.464 -5.928 -7.031 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.951 -6.678 -6.560 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.991 -5.595 -8.233 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.198 -4.122 -7.307 1.00 0.00 H new ATOM 0 HE21 GLN A 107 67.781 -2.652 -7.865 1.00 0.00 H new ATOM 0 HE22 GLN A 107 68.649 -2.762 -9.400 1.00 0.00 H new ATOM 487 N LYS A 108 68.461 -5.499 -3.371 1.00 0.00 N ATOM 488 CA LYS A 108 68.728 -6.173 -2.159 1.00 0.00 C ATOM 489 C LYS A 108 67.642 -5.856 -1.194 1.00 0.00 C ATOM 490 O LYS A 108 67.354 -4.707 -0.974 1.00 0.00 O ATOM 491 CB LYS A 108 69.983 -5.615 -1.626 1.00 0.00 C ATOM 492 CG LYS A 108 70.319 -6.098 -0.274 1.00 0.00 C ATOM 493 CD LYS A 108 71.291 -5.189 0.362 1.00 0.00 C ATOM 494 CE LYS A 108 70.593 -3.980 0.906 1.00 0.00 C ATOM 495 NZ LYS A 108 71.563 -3.092 1.565 1.00 0.00 N ATOM 0 H LYS A 108 68.976 -4.623 -3.464 1.00 0.00 H new ATOM 0 HA LYS A 108 68.796 -7.250 -2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.799 -5.865 -2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.907 -4.528 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.416 -6.160 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.734 -7.104 -0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.813 -5.708 1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 108 72.045 -4.886 -0.364 1.00 0.00 H new ATOM 0 HE2 LYS A 108 70.090 -3.447 0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.824 -4.283 1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 71.137 -2.690 2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 72.413 -3.635 1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.826 -2.323 0.917 1.00 0.00 H new ATOM 509 N PRO A 109 67.038 -6.846 -0.616 1.00 0.00 N ATOM 510 CA PRO A 109 66.007 -6.631 0.343 1.00 0.00 C ATOM 511 C PRO A 109 66.522 -5.940 1.617 1.00 0.00 C ATOM 512 O PRO A 109 67.510 -6.371 2.234 1.00 0.00 O ATOM 513 CB PRO A 109 65.394 -8.004 0.589 1.00 0.00 C ATOM 514 CG PRO A 109 66.153 -8.959 -0.291 1.00 0.00 C ATOM 515 CD PRO A 109 67.318 -8.247 -0.855 1.00 0.00 C ATOM 0 HA PRO A 109 65.251 -5.936 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.480 -8.288 1.638 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.332 -8.007 0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.480 -9.826 0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.511 -9.330 -1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.244 -8.555 -0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.432 -8.453 -1.919 1.00 0.00 H new ATOM 523 N LEU A 110 65.866 -4.860 1.963 1.00 0.00 N ATOM 524 CA LEU A 110 66.233 -4.007 3.068 1.00 0.00 C ATOM 525 C LEU A 110 65.474 -4.434 4.264 1.00 0.00 C ATOM 526 O LEU A 110 64.293 -4.746 4.186 1.00 0.00 O ATOM 527 CB LEU A 110 65.939 -2.535 2.724 1.00 0.00 C ATOM 528 CG LEU A 110 66.319 -2.043 1.354 1.00 0.00 C ATOM 529 CD1 LEU A 110 66.088 -0.556 1.270 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.746 -2.362 1.079 1.00 0.00 C ATOM 0 H LEU A 110 65.034 -4.539 1.467 1.00 0.00 H new ATOM 0 HA LEU A 110 67.301 -4.092 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.870 -2.368 2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.451 -1.912 3.457 1.00 0.00 H new ATOM 0 HG LEU A 110 65.701 -2.540 0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.364 -0.200 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 110 65.035 -0.340 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.698 -0.050 2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 110 68.014 -2.003 0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.377 -1.876 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.893 -3.441 1.127 1.00 0.00 H new ATOM 542 N SER A 111 66.152 -4.492 5.343 1.00 0.00 N ATOM 543 CA SER A 111 65.607 -4.931 6.580 1.00 0.00 C ATOM 544 C SER A 111 65.305 -3.685 7.418 1.00 0.00 C ATOM 545 O SER A 111 65.522 -2.569 6.909 1.00 0.00 O ATOM 546 CB SER A 111 66.635 -5.864 7.216 1.00 0.00 C ATOM 547 OG SER A 111 66.999 -6.882 6.287 1.00 0.00 O ATOM 0 H SER A 111 67.136 -4.228 5.399 1.00 0.00 H new ATOM 0 HA SER A 111 64.674 -5.486 6.479 1.00 0.00 H new ATOM 0 HB2 SER A 111 67.518 -5.299 7.515 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.223 -6.313 8.120 1.00 0.00 H new ATOM 0 HG SER A 111 67.660 -7.478 6.697 1.00 0.00 H new ATOM 553 N PRO A 112 64.739 -3.809 8.670 1.00 0.00 N ATOM 554 CA PRO A 112 64.437 -2.653 9.546 1.00 0.00 C ATOM 555 C PRO A 112 65.552 -1.608 9.574 1.00 0.00 C ATOM 556 O PRO A 112 65.274 -0.415 9.640 1.00 0.00 O ATOM 557 CB PRO A 112 64.272 -3.300 10.911 1.00 0.00 C ATOM 558 CG PRO A 112 63.656 -4.612 10.598 1.00 0.00 C ATOM 559 CD PRO A 112 64.299 -5.077 9.324 1.00 0.00 C ATOM 0 HA PRO A 112 63.563 -2.100 9.201 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.230 -3.417 11.419 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.636 -2.703 11.564 1.00 0.00 H new ATOM 0 HG2 PRO A 112 63.827 -5.325 11.404 1.00 0.00 H new ATOM 0 HG3 PRO A 112 62.577 -4.518 10.479 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.141 -5.741 9.519 1.00 0.00 H new ATOM 0 HD3 PRO A 112 63.597 -5.628 8.698 1.00 0.00 H new ATOM 567 N GLU A 113 66.797 -2.067 9.453 1.00 0.00 N ATOM 568 CA GLU A 113 67.956 -1.189 9.416 1.00 0.00 C ATOM 569 C GLU A 113 67.850 -0.135 8.304 1.00 0.00 C ATOM 570 O GLU A 113 68.116 1.046 8.525 1.00 0.00 O ATOM 571 CB GLU A 113 69.271 -1.983 9.271 1.00 0.00 C ATOM 572 CG GLU A 113 69.338 -2.974 8.101 1.00 0.00 C ATOM 573 CD GLU A 113 70.738 -3.490 7.879 1.00 0.00 C ATOM 574 OE1 GLU A 113 71.561 -2.771 7.269 1.00 0.00 O ATOM 575 OE2 GLU A 113 71.055 -4.611 8.315 1.00 0.00 O ATOM 0 H GLU A 113 67.026 -3.058 9.378 1.00 0.00 H new ATOM 0 HA GLU A 113 67.972 -0.667 10.373 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.091 -1.272 9.165 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.443 -2.533 10.196 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.669 -3.812 8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 113 68.982 -2.488 7.193 1.00 0.00 H new ATOM 582 N GLU A 114 67.440 -0.552 7.127 1.00 0.00 N ATOM 583 CA GLU A 114 67.355 0.325 6.003 1.00 0.00 C ATOM 584 C GLU A 114 65.954 0.900 5.861 1.00 0.00 C ATOM 585 O GLU A 114 65.770 2.001 5.380 1.00 0.00 O ATOM 586 CB GLU A 114 67.735 -0.485 4.839 1.00 0.00 C ATOM 587 CG GLU A 114 69.132 -1.020 4.962 1.00 0.00 C ATOM 588 CD GLU A 114 69.244 -2.432 4.494 1.00 0.00 C ATOM 589 OE1 GLU A 114 68.536 -3.304 5.021 1.00 0.00 O ATOM 590 OE2 GLU A 114 70.035 -2.698 3.607 1.00 0.00 O ATOM 0 H GLU A 114 67.158 -1.513 6.932 1.00 0.00 H new ATOM 0 HA GLU A 114 68.014 1.186 6.111 1.00 0.00 H new ATOM 0 HB2 GLU A 114 67.037 -1.315 4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.656 0.119 3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.810 -0.393 4.383 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.451 -0.959 6.002 1.00 0.00 H new ATOM 597 N LYS A 115 64.987 0.147 6.302 1.00 0.00 N ATOM 598 CA LYS A 115 63.580 0.567 6.352 1.00 0.00 C ATOM 599 C LYS A 115 63.421 1.778 7.226 1.00 0.00 C ATOM 600 O LYS A 115 62.686 2.696 6.899 1.00 0.00 O ATOM 601 CB LYS A 115 62.784 -0.586 6.910 1.00 0.00 C ATOM 602 CG LYS A 115 62.545 -1.690 5.892 1.00 0.00 C ATOM 603 CD LYS A 115 61.993 -3.000 6.476 1.00 0.00 C ATOM 604 CE LYS A 115 61.682 -3.949 5.348 1.00 0.00 C ATOM 605 NZ LYS A 115 61.587 -5.382 5.739 1.00 0.00 N ATOM 0 H LYS A 115 65.139 -0.800 6.649 1.00 0.00 H new ATOM 0 HA LYS A 115 63.228 0.832 5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.309 -1.000 7.771 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.824 -0.217 7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.849 -1.324 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.484 -1.904 5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.721 -3.446 7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.094 -2.802 7.060 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.739 -3.649 4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.453 -3.847 4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.778 -5.981 4.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.285 -5.586 6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.631 -5.581 6.098 1.00 0.00 H new ATOM 619 N GLN A 116 64.165 1.811 8.307 1.00 0.00 N ATOM 620 CA GLN A 116 64.127 2.917 9.243 1.00 0.00 C ATOM 621 C GLN A 116 64.710 4.149 8.663 1.00 0.00 C ATOM 622 O GLN A 116 64.516 5.214 9.171 1.00 0.00 O ATOM 623 CB GLN A 116 64.805 2.548 10.539 1.00 0.00 C ATOM 624 CG GLN A 116 63.862 2.323 11.736 1.00 0.00 C ATOM 625 CD GLN A 116 62.819 1.190 11.573 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.400 0.910 10.364 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.416 0.570 12.552 1.00 0.00 N flip ATOM 0 H GLN A 116 64.817 1.070 8.565 1.00 0.00 H new ATOM 0 HA GLN A 116 63.080 3.129 9.458 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.386 1.640 10.380 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.511 3.337 10.798 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.468 2.108 12.616 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.331 3.254 11.935 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.758 0.808 13.483 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.739 -0.184 12.435 1.00 0.00 H new ATOM 636 N ARG A 117 65.349 4.016 7.559 1.00 0.00 N ATOM 637 CA ARG A 117 65.900 5.186 6.907 1.00 0.00 C ATOM 638 C ARG A 117 64.731 5.942 6.285 1.00 0.00 C ATOM 639 O ARG A 117 64.654 7.165 6.305 1.00 0.00 O ATOM 640 CB ARG A 117 66.894 4.790 5.826 1.00 0.00 C ATOM 641 CG ARG A 117 67.799 5.903 5.367 1.00 0.00 C ATOM 642 CD ARG A 117 68.927 5.326 4.554 1.00 0.00 C ATOM 643 NE ARG A 117 69.653 4.364 5.378 1.00 0.00 N ATOM 644 CZ ARG A 117 69.552 3.044 5.272 1.00 0.00 C ATOM 645 NH1 ARG A 117 68.945 2.492 4.209 1.00 0.00 N ATOM 646 NH2 ARG A 117 70.050 2.278 6.236 1.00 0.00 N ATOM 0 H ARG A 117 65.511 3.131 7.080 1.00 0.00 H new ATOM 0 HA ARG A 117 66.433 5.804 7.629 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.508 3.970 6.199 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.343 4.410 4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 117 67.237 6.622 4.771 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.195 6.443 6.227 1.00 0.00 H new ATOM 0 HD2 ARG A 117 68.538 4.840 3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 117 69.596 6.119 4.220 1.00 0.00 H new ATOM 0 HE ARG A 117 70.285 4.733 6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 117 68.558 3.087 3.477 1.00 0.00 H new ATOM 0 HH12 ARG A 117 68.871 1.477 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 117 70.503 2.705 7.044 1.00 0.00 H new ATOM 0 HH22 ARG A 117 69.980 1.263 6.168 1.00 0.00 H new ATOM 660 N HIS A 118 63.784 5.181 5.826 1.00 0.00 N ATOM 661 CA HIS A 118 62.618 5.696 5.168 1.00 0.00 C ATOM 662 C HIS A 118 61.511 5.986 6.175 1.00 0.00 C ATOM 663 O HIS A 118 60.525 6.654 5.853 1.00 0.00 O ATOM 664 CB HIS A 118 62.146 4.692 4.134 1.00 0.00 C ATOM 665 CG HIS A 118 63.225 4.342 3.092 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.872 5.261 2.287 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.826 3.173 2.831 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.840 4.612 1.618 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.843 3.346 1.911 1.00 0.00 N ATOM 0 H HIS A 118 63.799 4.164 5.899 1.00 0.00 H new ATOM 0 HA HIS A 118 62.872 6.634 4.674 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.830 3.780 4.640 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.271 5.092 3.621 1.00 0.00 H new ATOM 0 HD1 HIS A 118 63.654 6.255 2.214 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.554 2.228 3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.525 5.081 0.928 1.00 0.00 H new ATOM 677 N LEU A 119 61.668 5.461 7.378 1.00 0.00 N ATOM 678 CA LEU A 119 60.708 5.687 8.458 1.00 0.00 C ATOM 679 C LEU A 119 61.161 6.807 9.372 1.00 0.00 C ATOM 680 O LEU A 119 60.443 7.760 9.581 1.00 0.00 O ATOM 681 CB LEU A 119 60.480 4.434 9.287 1.00 0.00 C ATOM 682 CG LEU A 119 60.184 3.151 8.533 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.653 2.088 9.465 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.232 3.395 7.415 1.00 0.00 C ATOM 0 H LEU A 119 62.457 4.869 7.638 1.00 0.00 H new ATOM 0 HA LEU A 119 59.769 5.966 7.980 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.365 4.269 9.901 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.651 4.625 9.968 1.00 0.00 H new ATOM 0 HG LEU A 119 61.120 2.792 8.106 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.449 1.178 8.900 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.394 1.878 10.237 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.733 2.440 9.932 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.038 2.459 6.892 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.297 3.789 7.813 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.663 4.116 6.721 1.00 0.00 H new ATOM 696 N ASP A 120 62.342 6.657 9.938 1.00 0.00 N ATOM 697 CA ASP A 120 62.942 7.695 10.818 1.00 0.00 C ATOM 698 C ASP A 120 63.218 8.973 10.068 1.00 0.00 C ATOM 699 O ASP A 120 62.648 10.017 10.364 1.00 0.00 O ATOM 700 CB ASP A 120 64.258 7.201 11.392 1.00 0.00 C ATOM 701 CG ASP A 120 65.019 8.250 12.193 1.00 0.00 C ATOM 702 OD1 ASP A 120 64.621 8.546 13.344 1.00 0.00 O ATOM 703 OD2 ASP A 120 66.036 8.790 11.684 1.00 0.00 O ATOM 0 H ASP A 120 62.924 5.829 9.816 1.00 0.00 H new ATOM 0 HA ASP A 120 62.221 7.891 11.612 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.063 6.341 12.033 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.891 6.853 10.575 1.00 0.00 H new ATOM 708 N LYS A 121 64.070 8.874 9.068 1.00 0.00 N ATOM 709 CA LYS A 121 64.500 10.042 8.306 1.00 0.00 C ATOM 710 C LYS A 121 63.490 10.352 7.256 1.00 0.00 C ATOM 711 O LYS A 121 63.468 11.450 6.686 1.00 0.00 O ATOM 712 CB LYS A 121 65.851 9.785 7.688 1.00 0.00 C ATOM 713 CG LYS A 121 66.783 9.162 8.671 1.00 0.00 C ATOM 714 CD LYS A 121 68.185 9.078 8.185 1.00 0.00 C ATOM 715 CE LYS A 121 68.981 8.203 9.116 1.00 0.00 C ATOM 716 NZ LYS A 121 68.758 8.550 10.559 1.00 0.00 N ATOM 0 H LYS A 121 64.483 7.994 8.758 1.00 0.00 H new ATOM 0 HA LYS A 121 64.586 10.900 8.973 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.740 9.131 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 121 66.273 10.723 7.326 1.00 0.00 H new ATOM 0 HG2 LYS A 121 66.761 9.738 9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.429 8.159 8.911 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.208 8.670 7.175 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.626 10.074 8.137 1.00 0.00 H new ATOM 0 HE2 LYS A 121 68.711 7.160 8.950 1.00 0.00 H new ATOM 0 HE3 LYS A 121 70.041 8.298 8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.414 8.003 11.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 68.927 9.566 10.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 67.779 8.321 10.824 1.00 0.00 H new ATOM 730 N LYS A 122 62.661 9.344 7.000 1.00 0.00 N ATOM 731 CA LYS A 122 61.509 9.430 6.131 1.00 0.00 C ATOM 732 C LYS A 122 61.941 9.762 4.711 1.00 0.00 C ATOM 733 O LYS A 122 61.253 10.448 4.003 1.00 0.00 O ATOM 734 CB LYS A 122 60.528 10.472 6.691 1.00 0.00 C ATOM 735 CG LYS A 122 60.291 10.330 8.175 1.00 0.00 C ATOM 736 CD LYS A 122 59.314 11.329 8.735 1.00 0.00 C ATOM 737 CE LYS A 122 59.243 11.212 10.256 1.00 0.00 C ATOM 738 NZ LYS A 122 58.907 9.835 10.734 1.00 0.00 N ATOM 0 H LYS A 122 62.784 8.418 7.409 1.00 0.00 H new ATOM 0 HA LYS A 122 61.000 8.467 6.094 1.00 0.00 H new ATOM 0 HB2 LYS A 122 60.913 11.471 6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.576 10.383 6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.925 9.324 8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.242 10.435 8.697 1.00 0.00 H new ATOM 0 HD2 LYS A 122 59.616 12.338 8.456 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.327 11.161 8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 122 60.201 11.512 10.681 1.00 0.00 H new ATOM 0 HE3 LYS A 122 58.496 11.911 10.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 58.709 9.861 11.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 58.068 9.486 10.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 59.710 9.199 10.553 1.00 0.00 H new ATOM 752 N GLN A 123 63.063 9.168 4.296 1.00 0.00 N ATOM 753 CA GLN A 123 63.705 9.422 2.975 1.00 0.00 C ATOM 754 C GLN A 123 62.755 9.279 1.786 1.00 0.00 C ATOM 755 O GLN A 123 62.981 9.897 0.756 1.00 0.00 O ATOM 756 CB GLN A 123 64.886 8.464 2.744 1.00 0.00 C ATOM 757 CG GLN A 123 65.937 8.414 3.829 1.00 0.00 C ATOM 758 CD GLN A 123 66.618 9.722 4.198 1.00 0.00 C ATOM 759 OE1 GLN A 123 66.063 10.811 4.081 1.00 0.00 O ATOM 760 NE2 GLN A 123 67.820 9.600 4.693 1.00 0.00 N ATOM 0 H GLN A 123 63.568 8.487 4.864 1.00 0.00 H new ATOM 0 HA GLN A 123 64.038 10.459 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 123 64.488 7.458 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 123 65.373 8.743 1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 123 65.474 8.009 4.729 1.00 0.00 H new ATOM 0 HG3 GLN A 123 66.707 7.707 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 123 68.247 8.677 4.774 1.00 0.00 H new ATOM 0 HE22 GLN A 123 68.332 10.427 4.999 1.00 0.00 H new ATOM 769 N ARG A 124 61.722 8.465 1.969 1.00 0.00 N ATOM 770 CA ARG A 124 60.717 8.076 0.964 1.00 0.00 C ATOM 771 C ARG A 124 61.295 7.079 -0.023 1.00 0.00 C ATOM 772 O ARG A 124 62.506 6.854 -0.054 1.00 0.00 O ATOM 773 CB ARG A 124 59.976 9.256 0.243 1.00 0.00 C ATOM 774 CG ARG A 124 60.651 9.856 -0.992 1.00 0.00 C ATOM 775 CD ARG A 124 59.837 11.005 -1.549 1.00 0.00 C ATOM 776 NE ARG A 124 58.514 10.578 -2.037 1.00 0.00 N ATOM 777 CZ ARG A 124 57.369 11.247 -1.845 1.00 0.00 C ATOM 778 NH1 ARG A 124 57.337 12.309 -1.052 1.00 0.00 N ATOM 779 NH2 ARG A 124 56.256 10.845 -2.439 1.00 0.00 N ATOM 0 H ARG A 124 61.545 8.028 2.874 1.00 0.00 H new ATOM 0 HA ARG A 124 59.925 7.595 1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 124 58.987 8.905 -0.050 1.00 0.00 H new ATOM 0 HB3 ARG A 124 59.828 10.056 0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 124 61.650 10.206 -0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 124 60.771 9.087 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 124 59.708 11.762 -0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 124 60.387 11.473 -2.365 1.00 0.00 H new ATOM 0 HE ARG A 124 58.466 9.705 -2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 124 58.187 12.622 -0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 124 56.462 12.814 -0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 124 56.269 10.024 -3.044 1.00 0.00 H new ATOM 0 HH22 ARG A 124 55.386 11.356 -2.291 1.00 0.00 H new ATOM 793 N PHE A 125 60.429 6.466 -0.764 1.00 0.00 N ATOM 794 CA PHE A 125 60.758 5.430 -1.730 1.00 0.00 C ATOM 795 C PHE A 125 59.545 5.221 -2.614 1.00 0.00 C ATOM 796 O PHE A 125 58.597 6.015 -2.552 1.00 0.00 O ATOM 797 CB PHE A 125 61.102 4.105 -0.982 1.00 0.00 C ATOM 798 CG PHE A 125 60.153 3.769 0.149 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.832 4.121 0.087 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.597 3.184 1.292 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.001 3.882 1.085 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.731 2.957 2.324 1.00 0.00 C ATOM 803 CZ PHE A 125 58.442 3.300 2.199 1.00 0.00 C ATOM 0 H PHE A 125 59.431 6.670 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 125 61.620 5.724 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.100 3.284 -1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.114 4.178 -0.583 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.459 4.607 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.634 2.898 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 125 56.961 4.159 0.998 1.00 0.00 H new ATOM 0 HE2 PHE A 125 60.084 2.502 3.238 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.755 3.103 3.008 1.00 0.00 H new ATOM 813 N HIS A 126 59.528 4.149 -3.341 1.00 0.00 N ATOM 814 CA HIS A 126 58.410 3.814 -4.164 1.00 0.00 C ATOM 815 C HIS A 126 57.580 2.727 -3.422 1.00 0.00 C ATOM 816 O HIS A 126 58.116 2.026 -2.607 1.00 0.00 O ATOM 817 CB HIS A 126 58.937 3.289 -5.495 1.00 0.00 C ATOM 818 CG HIS A 126 57.903 3.245 -6.547 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.746 2.586 -6.570 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 57.973 3.938 -7.716 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.087 2.861 -7.748 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.872 3.688 -8.399 1.00 0.00 N flip ATOM 0 H HIS A 126 60.295 3.477 -3.380 1.00 0.00 H new ATOM 0 HA HIS A 126 57.774 4.678 -4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.760 3.921 -5.828 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.343 2.288 -5.350 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.785 4.578 -8.029 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.129 2.478 -8.068 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.659 4.086 -9.314 1.00 0.00 H new ATOM 830 N ASN A 127 56.274 2.662 -3.666 1.00 0.00 N ATOM 831 CA ASN A 127 55.347 1.644 -3.082 1.00 0.00 C ATOM 832 C ASN A 127 54.857 0.707 -4.143 1.00 0.00 C ATOM 833 O ASN A 127 54.175 1.129 -5.064 1.00 0.00 O ATOM 834 CB ASN A 127 54.129 2.316 -2.453 1.00 0.00 C ATOM 835 CG ASN A 127 54.419 2.937 -1.133 1.00 0.00 C ATOM 836 OD1 ASN A 127 55.652 3.214 -0.886 1.00 0.00 O flip ATOM 837 ND2 ASN A 127 53.533 3.104 -0.310 1.00 0.00 N flip ATOM 0 H ASN A 127 55.801 3.320 -4.285 1.00 0.00 H new ATOM 0 HA ASN A 127 55.905 1.096 -2.323 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.753 3.081 -3.132 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.336 1.578 -2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 127 52.568 2.872 -0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 127 53.758 3.476 0.613 1.00 0.00 H new ATOM 844 N ILE A 128 55.179 -0.559 -4.017 1.00 0.00 N ATOM 845 CA ILE A 128 54.827 -1.525 -5.009 1.00 0.00 C ATOM 846 C ILE A 128 53.895 -2.545 -4.372 1.00 0.00 C ATOM 847 O ILE A 128 53.878 -2.675 -3.155 1.00 0.00 O ATOM 848 CB ILE A 128 56.111 -2.214 -5.606 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.041 -1.158 -6.238 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.724 -3.264 -6.634 1.00 0.00 C ATOM 851 CD1 ILE A 128 57.890 -0.351 -5.303 1.00 0.00 C ATOM 0 H ILE A 128 55.692 -0.940 -3.222 1.00 0.00 H new ATOM 0 HA ILE A 128 54.318 -1.036 -5.840 1.00 0.00 H new ATOM 0 HB ILE A 128 56.647 -2.708 -4.795 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.701 -1.666 -6.942 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.426 -0.469 -6.817 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.624 -3.729 -7.036 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.103 -4.024 -6.161 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.167 -2.792 -7.444 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.495 0.352 -5.876 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.250 0.199 -4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.544 -1.016 -4.739 1.00 0.00 H new ATOM 863 N ARG A 129 53.117 -3.237 -5.154 1.00 0.00 N ATOM 864 CA ARG A 129 52.175 -4.158 -4.614 1.00 0.00 C ATOM 865 C ARG A 129 52.871 -5.392 -4.059 1.00 0.00 C ATOM 866 O ARG A 129 53.375 -6.229 -4.806 1.00 0.00 O ATOM 867 CB ARG A 129 51.143 -4.545 -5.655 1.00 0.00 C ATOM 868 CG ARG A 129 49.922 -5.204 -5.063 1.00 0.00 C ATOM 869 CD ARG A 129 49.307 -4.265 -4.049 1.00 0.00 C ATOM 870 NE ARG A 129 48.029 -4.721 -3.504 1.00 0.00 N ATOM 871 CZ ARG A 129 47.276 -4.003 -2.654 1.00 0.00 C ATOM 872 NH1 ARG A 129 47.598 -2.736 -2.392 1.00 0.00 N ATOM 873 NH2 ARG A 129 46.194 -4.542 -2.093 1.00 0.00 N ATOM 0 H ARG A 129 53.121 -3.176 -6.172 1.00 0.00 H new ATOM 0 HA ARG A 129 51.660 -3.665 -3.790 1.00 0.00 H new ATOM 0 HB2 ARG A 129 50.837 -3.654 -6.203 1.00 0.00 H new ATOM 0 HB3 ARG A 129 51.600 -5.222 -6.376 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.202 -5.438 -5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 129 50.194 -6.147 -4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 129 50.010 -4.125 -3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 129 49.163 -3.290 -4.515 1.00 0.00 H new ATOM 0 HE ARG A 129 47.689 -5.640 -3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 129 48.414 -2.315 -2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 129 47.029 -2.188 -1.747 1.00 0.00 H new ATOM 0 HH21 ARG A 129 45.934 -5.504 -2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 129 45.626 -3.992 -1.448 1.00 0.00 H new ATOM 887 N GLY A 130 52.967 -5.443 -2.757 1.00 0.00 N ATOM 888 CA GLY A 130 53.522 -6.592 -2.101 1.00 0.00 C ATOM 889 C GLY A 130 54.953 -6.389 -1.690 1.00 0.00 C ATOM 890 O GLY A 130 55.456 -7.089 -0.809 1.00 0.00 O ATOM 0 H GLY A 130 52.666 -4.698 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 130 52.925 -6.826 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.458 -7.452 -2.767 1.00 0.00 H new ATOM 894 N ARG A 131 55.618 -5.456 -2.318 1.00 0.00 N ATOM 895 CA ARG A 131 56.999 -5.193 -2.023 1.00 0.00 C ATOM 896 C ARG A 131 57.281 -3.766 -2.332 1.00 0.00 C ATOM 897 O ARG A 131 56.425 -3.088 -2.820 1.00 0.00 O ATOM 898 CB ARG A 131 57.882 -6.054 -2.928 1.00 0.00 C ATOM 899 CG ARG A 131 57.902 -5.594 -4.382 1.00 0.00 C ATOM 900 CD ARG A 131 59.270 -5.062 -4.743 1.00 0.00 C ATOM 901 NE ARG A 131 59.343 -4.567 -6.122 1.00 0.00 N ATOM 902 CZ ARG A 131 60.349 -3.838 -6.633 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.412 -3.535 -5.888 1.00 0.00 N ATOM 904 NH2 ARG A 131 60.279 -3.409 -7.891 1.00 0.00 N ATOM 0 H ARG A 131 55.220 -4.861 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 131 57.202 -5.416 -0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 131 58.901 -6.047 -2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.532 -7.086 -2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.643 -6.425 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.150 -4.820 -4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.533 -4.256 -4.058 1.00 0.00 H new ATOM 0 HD3 ARG A 131 60.009 -5.851 -4.606 1.00 0.00 H new ATOM 0 HE ARG A 131 58.567 -4.795 -6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.466 -3.857 -4.922 1.00 0.00 H new ATOM 0 HH12 ARG A 131 62.171 -2.981 -6.284 1.00 0.00 H new ATOM 0 HH21 ARG A 131 59.464 -3.634 -8.462 1.00 0.00 H new ATOM 0 HH22 ARG A 131 61.040 -2.855 -8.284 1.00 0.00 H new ATOM 918 N TRP A 132 58.455 -3.288 -2.051 1.00 0.00 N ATOM 919 CA TRP A 132 58.821 -2.083 -2.683 1.00 0.00 C ATOM 920 C TRP A 132 60.274 -1.986 -3.078 1.00 0.00 C ATOM 921 O TRP A 132 61.026 -2.973 -3.010 1.00 0.00 O ATOM 922 CB TRP A 132 58.304 -0.845 -2.000 1.00 0.00 C ATOM 923 CG TRP A 132 58.706 -0.486 -0.659 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.910 -0.122 0.292 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.047 -0.364 -0.148 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.629 0.221 1.383 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.977 0.063 1.111 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.254 -0.608 -0.658 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.149 0.271 1.897 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.375 -0.431 0.053 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.335 0.009 1.312 1.00 0.00 C ATOM 0 H TRP A 132 59.140 -3.699 -1.417 1.00 0.00 H new ATOM 0 HA TRP A 132 58.288 -2.130 -3.632 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.560 -0.002 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.217 -0.921 -1.993 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.832 -0.096 0.225 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.240 0.545 2.268 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.330 -0.959 -1.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.089 0.623 2.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.330 -0.649 -0.402 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.253 0.155 1.862 1.00 0.00 H new ATOM 942 N THR A 133 60.668 -0.784 -3.487 1.00 0.00 N ATOM 943 CA THR A 133 61.983 -0.485 -3.845 1.00 0.00 C ATOM 944 C THR A 133 62.356 0.913 -3.175 1.00 0.00 C ATOM 945 O THR A 133 61.647 1.930 -3.316 1.00 0.00 O ATOM 946 CB THR A 133 62.016 -0.486 -5.373 1.00 0.00 C ATOM 947 OG1 THR A 133 63.272 -0.473 -5.873 1.00 0.00 O ATOM 948 CG2 THR A 133 61.172 0.602 -5.949 1.00 0.00 C ATOM 0 H THR A 133 60.033 0.010 -3.569 1.00 0.00 H new ATOM 0 HA THR A 133 62.727 -1.201 -3.495 1.00 0.00 H new ATOM 0 HB THR A 133 61.578 -1.434 -5.686 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.492 -1.359 -6.228 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.224 0.565 -7.037 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.138 0.468 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.537 1.568 -5.601 1.00 0.00 H new ATOM 956 N GLY A 134 63.409 0.868 -2.384 1.00 0.00 N ATOM 957 CA GLY A 134 63.900 1.946 -1.544 1.00 0.00 C ATOM 958 C GLY A 134 65.357 2.172 -1.790 1.00 0.00 C ATOM 959 O GLY A 134 65.795 1.970 -2.856 1.00 0.00 O ATOM 0 H GLY A 134 63.981 0.027 -2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.343 2.860 -1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.735 1.703 -0.494 1.00 0.00 H new ATOM 963 N ARG A 135 66.111 2.544 -0.814 1.00 0.00 N ATOM 964 CA ARG A 135 67.555 2.754 -0.986 1.00 0.00 C ATOM 965 C ARG A 135 68.263 2.442 0.271 1.00 0.00 C ATOM 966 O ARG A 135 68.093 3.134 1.297 1.00 0.00 O ATOM 967 CB ARG A 135 67.854 4.188 -1.466 1.00 0.00 C ATOM 968 CG ARG A 135 67.488 4.363 -2.923 1.00 0.00 C ATOM 969 CD ARG A 135 67.530 5.761 -3.415 1.00 0.00 C ATOM 970 NE ARG A 135 68.876 6.337 -3.354 1.00 0.00 N ATOM 971 CZ ARG A 135 69.152 7.631 -3.472 1.00 0.00 C ATOM 972 NH1 ARG A 135 68.182 8.505 -3.724 1.00 0.00 N ATOM 973 NH2 ARG A 135 70.406 8.044 -3.358 1.00 0.00 N ATOM 0 H ARG A 135 65.771 2.717 0.132 1.00 0.00 H new ATOM 0 HA ARG A 135 67.919 2.077 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 135 67.296 4.901 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 135 68.912 4.409 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.166 3.760 -3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 135 66.484 3.968 -3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 135 67.171 5.792 -4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 135 66.850 6.372 -2.822 1.00 0.00 H new ATOM 0 HE ARG A 135 69.658 5.698 -3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 135 67.220 8.183 -3.828 1.00 0.00 H new ATOM 0 HH12 ARG A 135 68.400 9.497 -3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 135 71.151 7.370 -3.181 1.00 0.00 H new ATOM 0 HH22 ARG A 135 70.626 9.036 -3.447 1.00 0.00 H new ATOM 987 N CYS A 136 69.008 1.347 0.251 1.00 0.00 N ATOM 988 CA CYS A 136 69.795 0.992 1.385 1.00 0.00 C ATOM 989 C CYS A 136 70.864 2.022 1.585 1.00 0.00 C ATOM 990 O CYS A 136 71.092 2.844 0.733 1.00 0.00 O ATOM 991 CB CYS A 136 70.436 -0.363 1.222 1.00 0.00 C ATOM 992 SG CYS A 136 71.960 -0.488 0.223 1.00 0.00 S ATOM 0 H CYS A 136 69.073 0.704 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 136 69.135 0.949 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.659 -0.747 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.695 -1.030 0.782 1.00 0.00 H new ATOM 0 HG CYS A 136 71.734 -0.029 -0.972 1.00 0.00 H new ATOM 997 N MET A 137 71.497 1.943 2.688 1.00 0.00 N ATOM 998 CA MET A 137 72.553 2.861 3.142 1.00 0.00 C ATOM 999 C MET A 137 73.518 3.223 2.043 1.00 0.00 C ATOM 1000 O MET A 137 73.723 4.400 1.734 1.00 0.00 O ATOM 1001 CB MET A 137 73.357 2.216 4.251 1.00 0.00 C ATOM 1002 CG MET A 137 72.615 1.180 5.069 1.00 0.00 C ATOM 1003 SD MET A 137 72.467 -0.419 4.248 1.00 0.00 S ATOM 1004 CE MET A 137 74.196 -0.884 4.085 1.00 0.00 C ATOM 0 H MET A 137 71.307 1.204 3.365 1.00 0.00 H new ATOM 0 HA MET A 137 72.047 3.764 3.483 1.00 0.00 H new ATOM 0 HB2 MET A 137 74.238 1.747 3.813 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.713 2.998 4.922 1.00 0.00 H new ATOM 0 HG2 MET A 137 73.129 1.044 6.020 1.00 0.00 H new ATOM 0 HG3 MET A 137 71.617 1.556 5.297 1.00 0.00 H new ATOM 0 HE1 MET A 137 74.459 -0.943 3.029 1.00 0.00 H new ATOM 0 HE2 MET A 137 74.821 -0.137 4.573 1.00 0.00 H new ATOM 0 HE3 MET A 137 74.358 -1.855 4.554 1.00 0.00 H new ATOM 1014 N SER A 138 74.053 2.226 1.453 1.00 0.00 N ATOM 1015 CA SER A 138 75.056 2.366 0.441 1.00 0.00 C ATOM 1016 C SER A 138 74.536 3.141 -0.781 1.00 0.00 C ATOM 1017 O SER A 138 75.274 3.911 -1.393 1.00 0.00 O ATOM 1018 CB SER A 138 75.497 0.980 0.052 1.00 0.00 C ATOM 1019 OG SER A 138 75.763 0.227 1.231 1.00 0.00 O ATOM 0 H SER A 138 73.807 1.257 1.657 1.00 0.00 H new ATOM 0 HA SER A 138 75.894 2.944 0.830 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.723 0.491 -0.539 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.390 1.031 -0.571 1.00 0.00 H new ATOM 0 HG SER A 138 76.049 -0.677 0.984 1.00 0.00 H new ATOM 1025 N CYS A 139 73.262 2.968 -1.075 1.00 0.00 N ATOM 1026 CA CYS A 139 72.637 3.521 -2.194 1.00 0.00 C ATOM 1027 C CYS A 139 71.930 4.859 -1.906 1.00 0.00 C ATOM 1028 O CYS A 139 71.776 5.711 -2.791 1.00 0.00 O ATOM 1029 CB CYS A 139 71.708 2.486 -2.671 1.00 0.00 C ATOM 1030 SG CYS A 139 72.510 0.956 -3.251 1.00 0.00 S ATOM 0 H CYS A 139 72.634 2.410 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 139 73.372 3.786 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 139 71.018 2.236 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.111 2.899 -3.484 1.00 0.00 H new ATOM 0 HG CYS A 139 71.690 -0.043 -3.112 1.00 0.00 H new