USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=24 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 -80:sc= 2.4 USER MOD Set 1.2: A 105 ASN :FLIP amide:sc= -0.81 F(o=-10!,f=2.5) USER MOD Set 1.3: A 106 CYS SG : rot -63:sc= -1.16 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -153:sc= 1.42 (180deg=-2.15!) USER MOD Set 1.5: A 136 CYS SG : rot -41:sc= 0.331 USER MOD Set 1.6: A 138 SER OG : rot 180:sc= 0 USER MOD Set 1.7: A 139 CYS SG : rot 150:sc= 0.282 USER MOD Set 2.1: A 81 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 91 GLN : amide:sc= -0.738 K(o=-3.5,f=-5.4) USER MOD Set 2.3: A 92 TYR OH : rot -106:sc= 0.659 USER MOD Set 2.4: A 127 ASN : amide:sc= -3.42! C(o=-3.5!,f=-6.8!) USER MOD Set 3.1: A 86 THR OG1 : rot 108:sc= 0.83 USER MOD Set 3.2: A 122 LYS NZ :NH3+ 167:sc= 0.96 (180deg=-0.0511) USER MOD Single : A 82 SER OG : rot 47:sc= 2.11 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 THR OG1 : rot -44:sc= 0.773 USER MOD Single : A 90 GLN : amide:sc= -0.416 X(o=-0.42,f=-0.23) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ -123:sc= 1.18 (180deg=0.523) USER MOD Single : A 97 SER OG : rot -34:sc= 0.0518 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+ -166:sc= 1.21 (180deg=0.639) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.19 F(o=-7.5!,f=-1.2) USER MOD Single : A 118 HIS : no HE2:sc= 0.501 K(o=0.5,f=-4!) USER MOD Single : A 121 LYS NZ :NH3+ -175:sc= 0.504 (180deg=0.339) USER MOD Single : A 123 GLN : amide:sc= -5.95! C(o=-6!,f=-13!) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.38 F(o=-2.2,f=-0.38) USER MOD Single : A 133 THR OG1 : rot 72:sc= -6.39! USER MOD Single : A 137 MET CE :methyl -156:sc= -1.36 (180deg=-1.99) USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.001 4.355 -6.326 1.00 0.00 N ATOM 49 CA TYR A 81 53.382 5.737 -6.208 1.00 0.00 C ATOM 50 C TYR A 81 54.536 5.825 -5.273 1.00 0.00 C ATOM 51 O TYR A 81 55.006 4.807 -4.792 1.00 0.00 O ATOM 52 CB TYR A 81 52.201 6.594 -5.705 1.00 0.00 C ATOM 53 CG TYR A 81 51.430 5.973 -4.558 1.00 0.00 C ATOM 54 CD1 TYR A 81 51.846 6.095 -3.235 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.280 5.248 -4.817 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.126 5.519 -2.219 1.00 0.00 C ATOM 57 CE2 TYR A 81 49.553 4.678 -3.818 1.00 0.00 C ATOM 58 CZ TYR A 81 49.973 4.814 -2.511 1.00 0.00 C ATOM 59 OH TYR A 81 49.235 4.256 -1.486 1.00 0.00 O ATOM 0 HA TYR A 81 53.667 6.125 -7.186 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.580 7.566 -5.390 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.516 6.772 -6.534 1.00 0.00 H new ATOM 0 HD1 TYR A 81 52.745 6.649 -3.006 1.00 0.00 H new ATOM 0 HD2 TYR A 81 49.951 5.132 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.458 5.616 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 81 48.655 4.124 -4.046 1.00 0.00 H new ATOM 0 HH TYR A 81 48.454 3.795 -1.858 1.00 0.00 H new ATOM 69 N SER A 82 54.979 6.994 -5.003 1.00 0.00 N ATOM 70 CA SER A 82 56.070 7.177 -4.126 1.00 0.00 C ATOM 71 C SER A 82 55.509 7.723 -2.808 1.00 0.00 C ATOM 72 O SER A 82 54.638 8.601 -2.827 1.00 0.00 O ATOM 73 CB SER A 82 57.032 8.179 -4.752 1.00 0.00 C ATOM 74 OG SER A 82 58.218 8.339 -3.992 1.00 0.00 O ATOM 0 H SER A 82 54.592 7.856 -5.387 1.00 0.00 H new ATOM 0 HA SER A 82 56.605 6.245 -3.944 1.00 0.00 H new ATOM 0 HB2 SER A 82 57.291 7.850 -5.758 1.00 0.00 H new ATOM 0 HB3 SER A 82 56.534 9.144 -4.850 1.00 0.00 H new ATOM 0 HG SER A 82 58.573 7.458 -3.750 1.00 0.00 H new ATOM 80 N LEU A 83 55.999 7.246 -1.686 1.00 0.00 N ATOM 81 CA LEU A 83 55.452 7.673 -0.420 1.00 0.00 C ATOM 82 C LEU A 83 56.540 7.763 0.619 1.00 0.00 C ATOM 83 O LEU A 83 57.615 7.146 0.475 1.00 0.00 O ATOM 84 CB LEU A 83 54.432 6.644 0.062 1.00 0.00 C ATOM 85 CG LEU A 83 53.474 7.057 1.199 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.388 7.982 0.728 1.00 0.00 C ATOM 87 CD2 LEU A 83 52.902 5.860 1.885 1.00 0.00 C ATOM 0 H LEU A 83 56.763 6.573 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 83 54.988 8.649 -0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 83 53.827 6.346 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 83 54.978 5.759 0.389 1.00 0.00 H new ATOM 0 HG LEU A 83 54.069 7.613 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 83 51.742 8.242 1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 83 52.834 8.889 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 83 51.799 7.488 -0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.231 6.183 2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.347 5.258 1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.709 5.264 2.310 1.00 0.00 H new ATOM 99 N TYR A 84 56.277 8.550 1.630 1.00 0.00 N ATOM 100 CA TYR A 84 57.081 8.601 2.818 1.00 0.00 C ATOM 101 C TYR A 84 56.918 7.323 3.552 1.00 0.00 C ATOM 102 O TYR A 84 55.818 6.992 4.024 1.00 0.00 O ATOM 103 CB TYR A 84 56.679 9.788 3.680 1.00 0.00 C ATOM 104 CG TYR A 84 57.639 10.931 3.603 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.135 11.365 2.396 1.00 0.00 C ATOM 106 CD2 TYR A 84 58.085 11.536 4.752 1.00 0.00 C ATOM 107 CE1 TYR A 84 59.069 12.390 2.336 1.00 0.00 C ATOM 108 CE2 TYR A 84 59.009 12.564 4.716 1.00 0.00 C ATOM 109 CZ TYR A 84 59.504 12.982 3.501 1.00 0.00 C ATOM 110 OH TYR A 84 60.432 14.002 3.444 1.00 0.00 O ATOM 0 H TYR A 84 55.480 9.186 1.648 1.00 0.00 H new ATOM 0 HA TYR A 84 58.131 8.732 2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.691 10.132 3.373 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.596 9.463 4.717 1.00 0.00 H new ATOM 0 HD1 TYR A 84 57.793 10.902 1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.705 11.201 5.706 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.452 12.721 1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 84 59.339 13.034 5.631 1.00 0.00 H new ATOM 0 HH TYR A 84 60.633 14.313 4.352 1.00 0.00 H new ATOM 120 N GLY A 85 58.015 6.598 3.636 1.00 0.00 N ATOM 121 CA GLY A 85 58.032 5.303 4.209 1.00 0.00 C ATOM 122 C GLY A 85 57.462 5.204 5.527 1.00 0.00 C ATOM 123 O GLY A 85 56.755 4.262 5.819 1.00 0.00 O ATOM 0 H GLY A 85 58.924 6.913 3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.494 4.624 3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.064 4.956 4.251 1.00 0.00 H new ATOM 127 N THR A 86 57.778 6.170 6.307 1.00 0.00 N ATOM 128 CA THR A 86 57.312 6.339 7.673 1.00 0.00 C ATOM 129 C THR A 86 55.751 6.075 7.822 1.00 0.00 C ATOM 130 O THR A 86 55.275 5.800 8.920 1.00 0.00 O ATOM 131 CB THR A 86 57.684 7.785 8.116 1.00 0.00 C ATOM 132 OG1 THR A 86 57.317 8.076 9.465 1.00 0.00 O ATOM 133 CG2 THR A 86 57.057 8.786 7.183 1.00 0.00 C ATOM 0 H THR A 86 58.404 6.919 6.012 1.00 0.00 H new ATOM 0 HA THR A 86 57.794 5.601 8.315 1.00 0.00 H new ATOM 0 HB THR A 86 58.771 7.856 8.068 1.00 0.00 H new ATOM 0 HG1 THR A 86 58.123 8.117 10.022 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.322 9.795 7.500 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.421 8.617 6.170 1.00 0.00 H new ATOM 0 HG23 THR A 86 55.973 8.673 7.203 1.00 0.00 H new ATOM 141 N THR A 87 54.982 6.228 6.726 1.00 0.00 N ATOM 142 CA THR A 87 53.553 5.948 6.738 1.00 0.00 C ATOM 143 C THR A 87 53.141 4.529 6.230 1.00 0.00 C ATOM 144 O THR A 87 52.010 4.150 6.385 1.00 0.00 O ATOM 145 CB THR A 87 52.731 7.041 6.016 1.00 0.00 C ATOM 146 OG1 THR A 87 53.194 7.232 4.671 1.00 0.00 O ATOM 147 CG2 THR A 87 52.860 8.341 6.739 1.00 0.00 C ATOM 0 H THR A 87 55.338 6.545 5.824 1.00 0.00 H new ATOM 0 HA THR A 87 53.306 5.960 7.800 1.00 0.00 H new ATOM 0 HB THR A 87 51.692 6.713 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.174 7.248 4.662 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.278 9.104 6.223 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.489 8.229 7.758 1.00 0.00 H new ATOM 0 HG23 THR A 87 53.908 8.640 6.765 1.00 0.00 H new ATOM 155 N LEU A 88 54.050 3.784 5.610 1.00 0.00 N ATOM 156 CA LEU A 88 53.752 2.462 4.929 1.00 0.00 C ATOM 157 C LEU A 88 52.905 1.444 5.691 1.00 0.00 C ATOM 158 O LEU A 88 52.185 0.647 5.052 1.00 0.00 O ATOM 159 CB LEU A 88 55.032 1.819 4.452 1.00 0.00 C ATOM 160 CG LEU A 88 55.319 1.922 2.962 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.449 0.965 2.192 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.052 3.319 2.482 1.00 0.00 C ATOM 0 H LEU A 88 55.031 4.055 5.547 1.00 0.00 H new ATOM 0 HA LEU A 88 53.108 2.752 4.099 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.864 2.269 4.993 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.008 0.764 4.724 1.00 0.00 H new ATOM 0 HG LEU A 88 56.367 1.670 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.667 1.051 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.649 -0.054 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.400 1.204 2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.260 3.383 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.008 3.573 2.664 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.694 4.017 3.019 1.00 0.00 H new ATOM 174 N GLU A 89 52.957 1.446 7.002 1.00 0.00 N ATOM 175 CA GLU A 89 52.148 0.527 7.798 1.00 0.00 C ATOM 176 C GLU A 89 50.660 0.797 7.534 1.00 0.00 C ATOM 177 O GLU A 89 49.829 -0.121 7.479 1.00 0.00 O ATOM 178 CB GLU A 89 52.457 0.653 9.302 1.00 0.00 C ATOM 179 CG GLU A 89 53.946 0.592 9.669 1.00 0.00 C ATOM 180 CD GLU A 89 54.596 1.953 9.689 1.00 0.00 C ATOM 181 OE1 GLU A 89 54.623 2.638 8.657 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.068 2.367 10.766 1.00 0.00 O ATOM 0 H GLU A 89 53.549 2.071 7.549 1.00 0.00 H new ATOM 0 HA GLU A 89 52.395 -0.492 7.500 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.048 1.597 9.663 1.00 0.00 H new ATOM 0 HB3 GLU A 89 51.935 -0.144 9.832 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.056 0.127 10.649 1.00 0.00 H new ATOM 0 HG3 GLU A 89 54.467 -0.045 8.954 1.00 0.00 H new ATOM 189 N GLN A 90 50.378 2.055 7.302 1.00 0.00 N ATOM 190 CA GLN A 90 49.063 2.579 6.984 1.00 0.00 C ATOM 191 C GLN A 90 48.554 2.068 5.628 1.00 0.00 C ATOM 192 O GLN A 90 47.343 1.900 5.419 1.00 0.00 O ATOM 193 CB GLN A 90 49.166 4.133 7.058 1.00 0.00 C ATOM 194 CG GLN A 90 48.339 4.990 6.083 1.00 0.00 C ATOM 195 CD GLN A 90 48.941 5.163 4.670 1.00 0.00 C ATOM 196 OE1 GLN A 90 48.208 5.316 3.703 1.00 0.00 O ATOM 197 NE2 GLN A 90 50.266 5.133 4.538 1.00 0.00 N ATOM 0 H GLN A 90 51.093 2.782 7.330 1.00 0.00 H new ATOM 0 HA GLN A 90 48.319 2.228 7.699 1.00 0.00 H new ATOM 0 HB2 GLN A 90 48.892 4.432 8.070 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.214 4.399 6.920 1.00 0.00 H new ATOM 0 HG2 GLN A 90 47.349 4.544 5.985 1.00 0.00 H new ATOM 0 HG3 GLN A 90 48.201 5.978 6.523 1.00 0.00 H new ATOM 0 HE21 GLN A 90 50.858 5.004 5.359 1.00 0.00 H new ATOM 0 HE22 GLN A 90 50.689 5.239 3.616 1.00 0.00 H new ATOM 206 N GLN A 91 49.471 1.768 4.747 1.00 0.00 N ATOM 207 CA GLN A 91 49.119 1.389 3.402 1.00 0.00 C ATOM 208 C GLN A 91 48.813 -0.106 3.260 1.00 0.00 C ATOM 209 O GLN A 91 47.675 -0.495 2.987 1.00 0.00 O ATOM 210 CB GLN A 91 50.220 1.799 2.416 1.00 0.00 C ATOM 211 CG GLN A 91 49.853 1.548 0.965 1.00 0.00 C ATOM 212 CD GLN A 91 50.884 2.058 -0.016 1.00 0.00 C ATOM 213 OE1 GLN A 91 51.066 1.489 -1.088 1.00 0.00 O ATOM 214 NE2 GLN A 91 51.501 3.155 0.295 1.00 0.00 N ATOM 0 H GLN A 91 50.473 1.779 4.937 1.00 0.00 H new ATOM 0 HA GLN A 91 48.200 1.925 3.164 1.00 0.00 H new ATOM 0 HB2 GLN A 91 50.441 2.858 2.549 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.132 1.251 2.653 1.00 0.00 H new ATOM 0 HG2 GLN A 91 49.717 0.477 0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 91 48.895 2.024 0.753 1.00 0.00 H new ATOM 0 HE21 GLN A 91 51.325 3.601 1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 91 52.162 3.572 -0.361 1.00 0.00 H new ATOM 223 N TYR A 92 49.809 -0.943 3.473 1.00 0.00 N ATOM 224 CA TYR A 92 49.665 -2.347 3.142 1.00 0.00 C ATOM 225 C TYR A 92 48.962 -3.221 4.140 1.00 0.00 C ATOM 226 O TYR A 92 48.313 -4.177 3.736 1.00 0.00 O ATOM 227 CB TYR A 92 50.977 -2.976 2.730 1.00 0.00 C ATOM 228 CG TYR A 92 51.383 -2.534 1.388 1.00 0.00 C ATOM 229 CD1 TYR A 92 50.877 -3.158 0.256 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.200 -1.462 1.240 1.00 0.00 C ATOM 231 CE1 TYR A 92 51.176 -2.688 -0.996 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.531 -0.993 0.017 1.00 0.00 C ATOM 233 CZ TYR A 92 52.004 -1.599 -1.111 1.00 0.00 C ATOM 234 OH TYR A 92 52.263 -1.090 -2.349 1.00 0.00 O ATOM 0 H TYR A 92 50.713 -0.682 3.867 1.00 0.00 H new ATOM 0 HA TYR A 92 48.983 -2.307 2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.751 -2.714 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 92 50.883 -4.062 2.745 1.00 0.00 H new ATOM 0 HD1 TYR A 92 50.240 -4.024 0.363 1.00 0.00 H new ATOM 0 HD2 TYR A 92 52.594 -0.973 2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 92 50.768 -3.165 -1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.201 -0.152 -0.080 1.00 0.00 H new ATOM 0 HH TYR A 92 53.174 -1.331 -2.618 1.00 0.00 H new ATOM 244 N ASN A 93 49.094 -2.903 5.448 1.00 0.00 N ATOM 245 CA ASN A 93 48.647 -3.815 6.590 1.00 0.00 C ATOM 246 C ASN A 93 49.643 -4.954 6.710 1.00 0.00 C ATOM 247 O ASN A 93 49.528 -5.871 7.519 1.00 0.00 O ATOM 248 CB ASN A 93 47.229 -4.386 6.412 1.00 0.00 C ATOM 249 CG ASN A 93 46.138 -3.345 6.514 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.646 -3.064 7.602 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.731 -2.790 5.400 1.00 0.00 N ATOM 0 H ASN A 93 49.504 -2.025 5.766 1.00 0.00 H new ATOM 0 HA ASN A 93 48.615 -3.209 7.495 1.00 0.00 H new ATOM 0 HB2 ASN A 93 47.163 -4.875 5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 93 47.058 -5.154 7.167 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.981 -2.099 5.419 1.00 0.00 H new ATOM 0 HD22 ASN A 93 46.164 -3.049 4.513 1.00 0.00 H new ATOM 258 N LYS A 94 50.616 -4.805 5.905 1.00 0.00 N ATOM 259 CA LYS A 94 51.750 -5.618 5.681 1.00 0.00 C ATOM 260 C LYS A 94 52.849 -4.581 5.623 1.00 0.00 C ATOM 261 O LYS A 94 53.203 -4.077 4.566 1.00 0.00 O ATOM 262 CB LYS A 94 51.507 -6.281 4.331 1.00 0.00 C ATOM 263 CG LYS A 94 52.662 -6.874 3.543 1.00 0.00 C ATOM 264 CD LYS A 94 53.119 -8.167 4.113 1.00 0.00 C ATOM 265 CE LYS A 94 53.883 -9.006 3.113 1.00 0.00 C ATOM 266 NZ LYS A 94 54.291 -10.283 3.717 1.00 0.00 N ATOM 0 H LYS A 94 50.642 -3.988 5.295 1.00 0.00 H new ATOM 0 HA LYS A 94 51.973 -6.400 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 94 50.783 -7.080 4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 94 51.028 -5.540 3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 94 52.356 -7.022 2.507 1.00 0.00 H new ATOM 0 HG3 LYS A 94 53.493 -6.169 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 94 53.752 -7.974 4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 94 52.255 -8.729 4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 94 53.262 -9.193 2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 94 54.763 -8.462 2.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 55.324 -10.384 3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 54.005 -10.301 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 53.833 -11.068 3.211 1.00 0.00 H new ATOM 280 N PRO A 95 53.259 -4.118 6.781 1.00 0.00 N ATOM 281 CA PRO A 95 54.175 -3.007 6.888 1.00 0.00 C ATOM 282 C PRO A 95 55.568 -3.415 6.550 1.00 0.00 C ATOM 283 O PRO A 95 55.798 -4.542 6.256 1.00 0.00 O ATOM 284 CB PRO A 95 54.079 -2.615 8.344 1.00 0.00 C ATOM 285 CG PRO A 95 53.745 -3.881 9.044 1.00 0.00 C ATOM 286 CD PRO A 95 52.892 -4.664 8.098 1.00 0.00 C ATOM 0 HA PRO A 95 53.930 -2.196 6.202 1.00 0.00 H new ATOM 0 HB2 PRO A 95 55.018 -2.196 8.706 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.311 -1.858 8.502 1.00 0.00 H new ATOM 0 HG2 PRO A 95 54.648 -4.433 9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.214 -3.683 9.975 1.00 0.00 H new ATOM 0 HD2 PRO A 95 53.097 -5.733 8.162 1.00 0.00 H new ATOM 0 HD3 PRO A 95 51.831 -4.530 8.308 1.00 0.00 H new ATOM 294 N LEU A 96 56.488 -2.494 6.637 1.00 0.00 N ATOM 295 CA LEU A 96 57.894 -2.734 6.352 1.00 0.00 C ATOM 296 C LEU A 96 58.424 -3.953 7.069 1.00 0.00 C ATOM 297 O LEU A 96 59.070 -4.755 6.470 1.00 0.00 O ATOM 298 CB LEU A 96 58.688 -1.516 6.720 1.00 0.00 C ATOM 299 CG LEU A 96 58.416 -0.314 5.855 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.490 0.619 6.520 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.684 0.350 5.450 1.00 0.00 C ATOM 0 H LEU A 96 56.287 -1.533 6.913 1.00 0.00 H new ATOM 0 HA LEU A 96 57.995 -2.932 5.285 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.475 -1.258 7.757 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.749 -1.758 6.663 1.00 0.00 H new ATOM 0 HG LEU A 96 57.926 -0.655 4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.311 1.478 5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.546 0.113 6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.927 0.958 7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.459 1.215 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.225 0.675 6.339 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.299 -0.353 4.888 1.00 0.00 H new ATOM 313 N SER A 97 58.069 -4.135 8.319 1.00 0.00 N ATOM 314 CA SER A 97 58.537 -5.290 9.076 1.00 0.00 C ATOM 315 C SER A 97 57.950 -6.628 8.517 1.00 0.00 C ATOM 316 O SER A 97 58.372 -7.716 8.908 1.00 0.00 O ATOM 317 CB SER A 97 58.212 -5.106 10.578 1.00 0.00 C ATOM 318 OG SER A 97 58.851 -6.082 11.395 1.00 0.00 O ATOM 0 H SER A 97 57.459 -3.504 8.839 1.00 0.00 H new ATOM 0 HA SER A 97 59.619 -5.357 8.964 1.00 0.00 H new ATOM 0 HB2 SER A 97 58.523 -4.111 10.895 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.133 -5.164 10.723 1.00 0.00 H new ATOM 0 HG SER A 97 58.906 -6.931 10.908 1.00 0.00 H new ATOM 324 N ASP A 98 57.000 -6.540 7.600 1.00 0.00 N ATOM 325 CA ASP A 98 56.398 -7.727 7.030 1.00 0.00 C ATOM 326 C ASP A 98 56.563 -7.750 5.503 1.00 0.00 C ATOM 327 O ASP A 98 56.604 -8.812 4.889 1.00 0.00 O ATOM 328 CB ASP A 98 54.905 -7.759 7.349 1.00 0.00 C ATOM 329 CG ASP A 98 54.346 -9.176 7.354 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.303 -9.832 6.311 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.927 -9.650 8.440 1.00 0.00 O ATOM 0 H ASP A 98 56.632 -5.660 7.238 1.00 0.00 H new ATOM 0 HA ASP A 98 56.900 -8.593 7.462 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.734 -7.300 8.323 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.366 -7.160 6.615 1.00 0.00 H new ATOM 336 N LEU A 99 56.684 -6.581 4.899 1.00 0.00 N ATOM 337 CA LEU A 99 56.644 -6.436 3.470 1.00 0.00 C ATOM 338 C LEU A 99 58.036 -6.707 2.925 1.00 0.00 C ATOM 339 O LEU A 99 59.020 -6.205 3.503 1.00 0.00 O ATOM 340 CB LEU A 99 56.224 -4.975 3.158 1.00 0.00 C ATOM 341 CG LEU A 99 56.017 -4.538 1.688 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.758 -5.101 1.120 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.026 -3.032 1.577 1.00 0.00 C ATOM 0 H LEU A 99 56.814 -5.702 5.400 1.00 0.00 H new ATOM 0 HA LEU A 99 55.938 -7.130 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.292 -4.783 3.690 1.00 0.00 H new ATOM 0 HB3 LEU A 99 56.979 -4.319 3.590 1.00 0.00 H new ATOM 0 HG LEU A 99 56.847 -4.936 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.646 -4.773 0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.799 -6.190 1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 99 53.907 -4.753 1.705 1.00 0.00 H new ATOM 0 HD21 LEU A 99 55.879 -2.743 0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.222 -2.618 2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 99 56.983 -2.647 1.929 1.00 0.00 H new ATOM 355 N LEU A 100 58.154 -7.518 1.865 1.00 0.00 N ATOM 356 CA LEU A 100 59.455 -7.704 1.261 1.00 0.00 C ATOM 357 C LEU A 100 59.778 -6.380 0.641 1.00 0.00 C ATOM 358 O LEU A 100 59.007 -5.827 -0.105 1.00 0.00 O ATOM 359 CB LEU A 100 59.483 -8.801 0.200 1.00 0.00 C ATOM 360 CG LEU A 100 60.867 -9.499 -0.093 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.767 -10.429 -1.275 1.00 0.00 C ATOM 362 CD2 LEU A 100 62.005 -8.524 -0.330 1.00 0.00 C ATOM 0 H LEU A 100 57.389 -8.033 1.430 1.00 0.00 H new ATOM 0 HA LEU A 100 60.178 -8.023 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.773 -9.573 0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.118 -8.374 -0.734 1.00 0.00 H new ATOM 0 HG LEU A 100 61.099 -10.060 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.736 -10.896 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 100 60.025 -11.200 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.468 -9.864 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.924 -9.077 -0.525 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.772 -7.894 -1.189 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.138 -7.899 0.553 1.00 0.00 H new ATOM 374 N ILE A 101 60.857 -5.872 0.981 1.00 0.00 N ATOM 375 CA ILE A 101 61.196 -4.575 0.624 1.00 0.00 C ATOM 376 C ILE A 101 62.642 -4.571 0.164 1.00 0.00 C ATOM 377 O ILE A 101 63.453 -5.255 0.759 1.00 0.00 O ATOM 378 CB ILE A 101 60.949 -3.753 1.881 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.689 -2.921 1.719 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.150 -2.915 2.286 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.220 -2.251 2.938 1.00 0.00 C ATOM 0 H ILE A 101 61.564 -6.355 1.536 1.00 0.00 H new ATOM 0 HA ILE A 101 60.618 -4.160 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 101 60.796 -4.447 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.868 -2.165 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.892 -3.566 1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.913 -2.352 3.188 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.001 -3.568 2.479 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.399 -2.223 1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.316 -1.684 2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 101 59.002 -2.997 3.702 1.00 0.00 H new ATOM 0 HD13 ILE A 101 59.993 -1.574 3.302 1.00 0.00 H new ATOM 393 N ARG A 102 62.974 -3.853 -0.910 1.00 0.00 N ATOM 394 CA ARG A 102 64.344 -3.915 -1.434 1.00 0.00 C ATOM 395 C ARG A 102 64.874 -2.586 -1.869 1.00 0.00 C ATOM 396 O ARG A 102 64.124 -1.673 -2.131 1.00 0.00 O ATOM 397 CB ARG A 102 64.458 -4.872 -2.616 1.00 0.00 C ATOM 398 CG ARG A 102 64.073 -6.281 -2.335 1.00 0.00 C ATOM 399 CD ARG A 102 64.116 -7.139 -3.553 1.00 0.00 C ATOM 400 NE ARG A 102 63.756 -8.490 -3.227 1.00 0.00 N ATOM 401 CZ ARG A 102 64.473 -9.585 -3.537 1.00 0.00 C ATOM 402 NH1 ARG A 102 65.700 -9.469 -4.066 1.00 0.00 N ATOM 403 NH2 ARG A 102 63.982 -10.790 -3.285 1.00 0.00 N ATOM 0 H ARG A 102 62.339 -3.240 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 102 64.940 -4.274 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.833 -4.497 -3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.487 -4.859 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.743 -6.693 -1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 102 63.067 -6.302 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 102 63.434 -6.746 -4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 102 65.116 -7.117 -3.986 1.00 0.00 H new ATOM 0 HE ARG A 102 62.884 -8.631 -2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 102 66.097 -8.545 -4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 102 66.236 -10.305 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 102 63.061 -10.886 -2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 102 64.525 -11.621 -3.520 1.00 0.00 H new ATOM 417 N CYS A 103 66.199 -2.498 -1.921 1.00 0.00 N ATOM 418 CA CYS A 103 66.880 -1.373 -2.430 1.00 0.00 C ATOM 419 C CYS A 103 66.428 -1.093 -3.902 1.00 0.00 C ATOM 420 O CYS A 103 66.089 -2.023 -4.641 1.00 0.00 O ATOM 421 CB CYS A 103 68.343 -1.658 -2.429 1.00 0.00 C ATOM 422 SG CYS A 103 69.316 -0.162 -2.195 1.00 0.00 S ATOM 0 H CYS A 103 66.820 -3.239 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 103 66.655 -0.505 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.574 -2.369 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.622 -2.129 -3.371 1.00 0.00 H new ATOM 0 HG CYS A 103 69.397 0.483 -3.321 1.00 0.00 H new ATOM 427 N ILE A 104 66.459 0.145 -4.320 1.00 0.00 N ATOM 428 CA ILE A 104 65.984 0.534 -5.645 1.00 0.00 C ATOM 429 C ILE A 104 67.042 0.333 -6.691 1.00 0.00 C ATOM 430 O ILE A 104 66.784 -0.059 -7.834 1.00 0.00 O ATOM 431 CB ILE A 104 65.432 2.004 -5.647 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.489 2.200 -6.789 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.534 3.012 -5.777 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.545 3.294 -6.538 1.00 0.00 C ATOM 0 H ILE A 104 66.812 0.921 -3.760 1.00 0.00 H new ATOM 0 HA ILE A 104 65.153 -0.123 -5.901 1.00 0.00 H new ATOM 0 HB ILE A 104 64.922 2.152 -4.695 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.056 2.411 -7.696 1.00 0.00 H new ATOM 0 HG13 ILE A 104 63.936 1.277 -6.966 1.00 0.00 H new ATOM 0 HG21 ILE A 104 66.111 4.016 -5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.224 2.907 -4.940 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.070 2.847 -6.712 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.878 3.402 -7.393 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.959 3.071 -5.646 1.00 0.00 H new ATOM 0 HD13 ILE A 104 64.096 4.223 -6.388 1.00 0.00 H new ATOM 446 N ASN A 105 68.215 0.540 -6.254 1.00 0.00 N ATOM 447 CA ASN A 105 69.396 0.485 -7.041 1.00 0.00 C ATOM 448 C ASN A 105 70.130 -0.792 -6.846 1.00 0.00 C ATOM 449 O ASN A 105 70.918 -1.169 -7.689 1.00 0.00 O ATOM 450 CB ASN A 105 70.293 1.710 -6.768 1.00 0.00 C ATOM 451 CG ASN A 105 70.067 2.320 -5.459 1.00 0.00 C ATOM 452 OD1 ASN A 105 70.060 1.501 -4.488 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 69.994 3.540 -5.315 1.00 0.00 N flip ATOM 0 H ASN A 105 68.400 0.768 -5.277 1.00 0.00 H new ATOM 0 HA ASN A 105 69.099 0.517 -8.089 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.338 1.409 -6.844 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.119 2.457 -7.543 1.00 0.00 H new ATOM 0 HD21 ASN A 105 70.004 4.151 -6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 105 69.923 3.940 -4.379 1.00 0.00 H new ATOM 460 N CYS A 106 69.892 -1.492 -5.742 1.00 0.00 N ATOM 461 CA CYS A 106 70.577 -2.742 -5.651 1.00 0.00 C ATOM 462 C CYS A 106 69.674 -3.978 -5.647 1.00 0.00 C ATOM 463 O CYS A 106 70.160 -5.104 -5.831 1.00 0.00 O ATOM 464 CB CYS A 106 71.746 -2.817 -4.639 1.00 0.00 C ATOM 465 SG CYS A 106 71.361 -2.895 -2.858 1.00 0.00 S ATOM 0 H CYS A 106 69.282 -1.233 -4.967 1.00 0.00 H new ATOM 0 HA CYS A 106 71.088 -2.773 -6.614 1.00 0.00 H new ATOM 0 HB2 CYS A 106 72.342 -3.696 -4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 106 72.380 -1.946 -4.802 1.00 0.00 H new ATOM 0 HG CYS A 106 70.758 -1.801 -2.496 1.00 0.00 H new ATOM 470 N GLN A 107 68.361 -3.771 -5.410 1.00 0.00 N ATOM 471 CA GLN A 107 67.363 -4.835 -5.404 1.00 0.00 C ATOM 472 C GLN A 107 67.595 -5.862 -4.323 1.00 0.00 C ATOM 473 O GLN A 107 67.066 -6.985 -4.342 1.00 0.00 O ATOM 474 CB GLN A 107 67.208 -5.442 -6.745 1.00 0.00 C ATOM 475 CG GLN A 107 66.460 -4.531 -7.668 1.00 0.00 C ATOM 476 CD GLN A 107 67.310 -4.056 -8.804 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.369 -4.686 -9.862 1.00 0.00 O ATOM 478 NE2 GLN A 107 67.937 -2.930 -8.620 1.00 0.00 N ATOM 0 H GLN A 107 67.972 -2.848 -5.217 1.00 0.00 H new ATOM 0 HA GLN A 107 66.412 -4.366 -5.153 1.00 0.00 H new ATOM 0 HB2 GLN A 107 68.190 -5.662 -7.163 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.679 -6.391 -6.659 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.588 -5.052 -8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.092 -3.672 -7.108 1.00 0.00 H new ATOM 0 HE21 GLN A 107 67.859 -2.443 -7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 107 68.506 -2.535 -9.369 1.00 0.00 H new ATOM 487 N LYS A 108 68.355 -5.446 -3.379 1.00 0.00 N ATOM 488 CA LYS A 108 68.639 -6.160 -2.194 1.00 0.00 C ATOM 489 C LYS A 108 67.567 -5.860 -1.214 1.00 0.00 C ATOM 490 O LYS A 108 67.259 -4.715 -0.999 1.00 0.00 O ATOM 491 CB LYS A 108 69.889 -5.605 -1.644 1.00 0.00 C ATOM 492 CG LYS A 108 70.225 -6.127 -0.308 1.00 0.00 C ATOM 493 CD LYS A 108 71.141 -5.207 0.404 1.00 0.00 C ATOM 494 CE LYS A 108 70.368 -4.092 1.056 1.00 0.00 C ATOM 495 NZ LYS A 108 71.270 -3.278 1.874 1.00 0.00 N ATOM 0 H LYS A 108 68.824 -4.541 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 108 68.714 -7.230 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.708 -5.826 -2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.803 -4.520 -1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.313 -6.261 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.690 -7.108 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.704 -5.757 1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.867 -4.793 -0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.893 -3.473 0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.571 -4.503 1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.733 -2.833 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 72.016 -3.882 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.703 -2.539 1.283 1.00 0.00 H new ATOM 509 N PRO A 109 66.993 -6.852 -0.620 1.00 0.00 N ATOM 510 CA PRO A 109 65.990 -6.646 0.375 1.00 0.00 C ATOM 511 C PRO A 109 66.549 -5.971 1.631 1.00 0.00 C ATOM 512 O PRO A 109 67.567 -6.391 2.188 1.00 0.00 O ATOM 513 CB PRO A 109 65.412 -8.022 0.649 1.00 0.00 C ATOM 514 CG PRO A 109 66.155 -8.976 -0.243 1.00 0.00 C ATOM 515 CD PRO A 109 67.276 -8.252 -0.872 1.00 0.00 C ATOM 0 HA PRO A 109 65.217 -5.958 0.033 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.535 -8.294 1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.343 -8.044 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.527 -9.822 0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.488 -9.379 -1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.232 -8.548 -0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.332 -8.459 -1.941 1.00 0.00 H new ATOM 523 N LEU A 110 65.876 -4.923 2.040 1.00 0.00 N ATOM 524 CA LEU A 110 66.284 -4.091 3.149 1.00 0.00 C ATOM 525 C LEU A 110 65.627 -4.576 4.375 1.00 0.00 C ATOM 526 O LEU A 110 64.460 -4.983 4.352 1.00 0.00 O ATOM 527 CB LEU A 110 65.897 -2.633 2.890 1.00 0.00 C ATOM 528 CG LEU A 110 66.155 -2.070 1.510 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.923 -0.579 1.516 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.550 -2.368 1.102 1.00 0.00 C ATOM 0 H LEU A 110 65.008 -4.616 1.601 1.00 0.00 H new ATOM 0 HA LEU A 110 67.367 -4.144 3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.833 -2.526 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.430 -2.012 3.610 1.00 0.00 H new ATOM 0 HG LEU A 110 65.471 -2.531 0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.110 -0.178 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.892 -0.372 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.599 -0.108 2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.733 -1.961 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.242 -1.915 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.702 -3.447 1.086 1.00 0.00 H new ATOM 542 N SER A 111 66.351 -4.538 5.416 1.00 0.00 N ATOM 543 CA SER A 111 65.915 -5.004 6.674 1.00 0.00 C ATOM 544 C SER A 111 65.461 -3.754 7.476 1.00 0.00 C ATOM 545 O SER A 111 65.443 -2.654 6.889 1.00 0.00 O ATOM 546 CB SER A 111 67.094 -5.757 7.297 1.00 0.00 C ATOM 547 OG SER A 111 67.576 -6.758 6.398 1.00 0.00 O ATOM 0 H SER A 111 67.302 -4.168 5.422 1.00 0.00 H new ATOM 0 HA SER A 111 65.072 -5.694 6.640 1.00 0.00 H new ATOM 0 HB2 SER A 111 67.895 -5.058 7.536 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.784 -6.219 8.234 1.00 0.00 H new ATOM 0 HG SER A 111 68.330 -7.230 6.808 1.00 0.00 H new ATOM 553 N PRO A 112 65.076 -3.851 8.800 1.00 0.00 N ATOM 554 CA PRO A 112 64.616 -2.672 9.570 1.00 0.00 C ATOM 555 C PRO A 112 65.624 -1.534 9.524 1.00 0.00 C ATOM 556 O PRO A 112 65.257 -0.392 9.616 1.00 0.00 O ATOM 557 CB PRO A 112 64.490 -3.187 11.005 1.00 0.00 C ATOM 558 CG PRO A 112 64.311 -4.658 10.881 1.00 0.00 C ATOM 559 CD PRO A 112 65.046 -5.080 9.639 1.00 0.00 C ATOM 0 HA PRO A 112 63.687 -2.271 9.165 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.379 -2.947 11.588 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.642 -2.729 11.514 1.00 0.00 H new ATOM 0 HG2 PRO A 112 64.706 -5.171 11.758 1.00 0.00 H new ATOM 0 HG3 PRO A 112 63.254 -4.915 10.811 1.00 0.00 H new ATOM 0 HD2 PRO A 112 66.052 -5.429 9.871 1.00 0.00 H new ATOM 0 HD3 PRO A 112 64.534 -5.897 9.131 1.00 0.00 H new ATOM 567 N GLU A 113 66.875 -1.878 9.308 1.00 0.00 N ATOM 568 CA GLU A 113 67.958 -0.933 9.238 1.00 0.00 C ATOM 569 C GLU A 113 67.762 0.106 8.139 1.00 0.00 C ATOM 570 O GLU A 113 67.840 1.308 8.404 1.00 0.00 O ATOM 571 CB GLU A 113 69.312 -1.658 9.135 1.00 0.00 C ATOM 572 CG GLU A 113 69.342 -2.844 8.171 1.00 0.00 C ATOM 573 CD GLU A 113 70.626 -3.613 8.261 1.00 0.00 C ATOM 574 OE1 GLU A 113 70.735 -4.488 9.148 1.00 0.00 O ATOM 575 OE2 GLU A 113 71.555 -3.375 7.466 1.00 0.00 O ATOM 0 H GLU A 113 67.170 -2.845 9.174 1.00 0.00 H new ATOM 0 HA GLU A 113 67.960 -0.369 10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.069 -0.938 8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.595 -2.009 10.127 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.506 -3.509 8.389 1.00 0.00 H new ATOM 0 HG3 GLU A 113 69.206 -2.485 7.151 1.00 0.00 H new ATOM 582 N GLU A 114 67.475 -0.317 6.929 1.00 0.00 N ATOM 583 CA GLU A 114 67.296 0.639 5.863 1.00 0.00 C ATOM 584 C GLU A 114 65.865 1.104 5.783 1.00 0.00 C ATOM 585 O GLU A 114 65.568 2.156 5.263 1.00 0.00 O ATOM 586 CB GLU A 114 67.703 0.034 4.607 1.00 0.00 C ATOM 587 CG GLU A 114 69.081 -0.539 4.670 1.00 0.00 C ATOM 588 CD GLU A 114 69.067 -2.042 4.670 1.00 0.00 C ATOM 589 OE1 GLU A 114 68.262 -2.638 5.383 1.00 0.00 O ATOM 590 OE2 GLU A 114 69.890 -2.645 3.976 1.00 0.00 O ATOM 0 H GLU A 114 67.363 -1.295 6.662 1.00 0.00 H new ATOM 0 HA GLU A 114 67.915 1.513 6.066 1.00 0.00 H new ATOM 0 HB2 GLU A 114 66.997 -0.753 4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.660 0.782 3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.661 -0.182 3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.582 -0.181 5.570 1.00 0.00 H new ATOM 597 N LYS A 115 64.991 0.313 6.296 1.00 0.00 N ATOM 598 CA LYS A 115 63.594 0.673 6.419 1.00 0.00 C ATOM 599 C LYS A 115 63.461 1.861 7.353 1.00 0.00 C ATOM 600 O LYS A 115 62.765 2.811 7.062 1.00 0.00 O ATOM 601 CB LYS A 115 62.856 -0.521 6.963 1.00 0.00 C ATOM 602 CG LYS A 115 62.599 -1.620 5.930 1.00 0.00 C ATOM 603 CD LYS A 115 62.060 -2.929 6.534 1.00 0.00 C ATOM 604 CE LYS A 115 61.709 -3.915 5.435 1.00 0.00 C ATOM 605 NZ LYS A 115 61.555 -5.320 5.904 1.00 0.00 N ATOM 0 H LYS A 115 65.213 -0.617 6.651 1.00 0.00 H new ATOM 0 HA LYS A 115 63.175 0.953 5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.427 -0.942 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.901 -0.190 7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.887 -1.252 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.528 -1.831 5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.807 -3.365 7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.178 -2.721 7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.780 -3.598 4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.485 -3.882 4.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.553 -5.961 5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.346 -5.565 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.658 -5.417 6.422 1.00 0.00 H new ATOM 619 N GLN A 116 64.199 1.817 8.444 1.00 0.00 N ATOM 620 CA GLN A 116 64.249 2.885 9.445 1.00 0.00 C ATOM 621 C GLN A 116 64.909 4.104 8.909 1.00 0.00 C ATOM 622 O GLN A 116 64.858 5.136 9.502 1.00 0.00 O ATOM 623 CB GLN A 116 64.950 2.394 10.695 1.00 0.00 C ATOM 624 CG GLN A 116 64.040 1.976 11.880 1.00 0.00 C ATOM 625 CD GLN A 116 62.948 0.900 11.595 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.401 0.873 10.406 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.590 0.115 12.479 1.00 0.00 N flip ATOM 0 H GLN A 116 64.797 1.023 8.672 1.00 0.00 H new ATOM 0 HA GLN A 116 63.226 3.158 9.702 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.572 1.540 10.425 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.621 3.180 11.041 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.679 1.605 12.682 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.543 2.870 12.256 1.00 0.00 H new ATOM 0 HE21 GLN A 116 63.027 0.150 13.400 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.857 -0.568 12.288 1.00 0.00 H new ATOM 636 N ARG A 117 65.509 3.974 7.788 1.00 0.00 N ATOM 637 CA ARG A 117 66.064 5.116 7.111 1.00 0.00 C ATOM 638 C ARG A 117 64.849 5.911 6.616 1.00 0.00 C ATOM 639 O ARG A 117 64.584 7.024 7.060 1.00 0.00 O ATOM 640 CB ARG A 117 66.940 4.634 5.928 1.00 0.00 C ATOM 641 CG ARG A 117 68.304 5.285 5.797 1.00 0.00 C ATOM 642 CD ARG A 117 68.247 6.648 5.155 1.00 0.00 C ATOM 643 NE ARG A 117 69.550 7.330 5.276 1.00 0.00 N ATOM 644 CZ ARG A 117 70.039 8.296 4.477 1.00 0.00 C ATOM 645 NH1 ARG A 117 69.470 8.585 3.299 1.00 0.00 N ATOM 646 NH2 ARG A 117 71.145 8.936 4.836 1.00 0.00 N ATOM 0 H ARG A 117 65.637 3.086 7.303 1.00 0.00 H new ATOM 0 HA ARG A 117 66.701 5.726 7.752 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.082 3.557 6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.389 4.803 5.003 1.00 0.00 H new ATOM 0 HG2 ARG A 117 68.755 5.374 6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 117 68.954 4.639 5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 117 67.977 6.550 4.103 1.00 0.00 H new ATOM 0 HD3 ARG A 117 67.470 7.248 5.629 1.00 0.00 H new ATOM 0 HE ARG A 117 70.146 7.037 6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 117 68.647 8.068 2.990 1.00 0.00 H new ATOM 0 HH12 ARG A 117 69.860 9.322 2.711 1.00 0.00 H new ATOM 0 HH21 ARG A 117 71.614 8.694 5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 117 71.526 9.670 4.239 1.00 0.00 H new ATOM 660 N HIS A 118 64.023 5.218 5.857 1.00 0.00 N ATOM 661 CA HIS A 118 62.830 5.773 5.222 1.00 0.00 C ATOM 662 C HIS A 118 61.709 6.051 6.225 1.00 0.00 C ATOM 663 O HIS A 118 60.717 6.716 5.894 1.00 0.00 O ATOM 664 CB HIS A 118 62.327 4.810 4.163 1.00 0.00 C ATOM 665 CG HIS A 118 63.371 4.477 3.111 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.977 5.398 2.278 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.963 3.311 2.834 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.901 4.751 1.561 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.924 3.483 1.858 1.00 0.00 N ATOM 0 H HIS A 118 64.161 4.228 5.656 1.00 0.00 H new ATOM 0 HA HIS A 118 63.113 6.725 4.773 1.00 0.00 H new ATOM 0 HB2 HIS A 118 62.000 3.889 4.645 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.453 5.242 3.674 1.00 0.00 H new ATOM 0 HD1 HIS A 118 63.758 6.393 2.221 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.724 2.370 3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.545 5.219 0.831 1.00 0.00 H new ATOM 677 N LEU A 119 61.834 5.509 7.413 1.00 0.00 N ATOM 678 CA LEU A 119 60.856 5.738 8.458 1.00 0.00 C ATOM 679 C LEU A 119 61.302 6.849 9.386 1.00 0.00 C ATOM 680 O LEU A 119 60.600 7.825 9.547 1.00 0.00 O ATOM 681 CB LEU A 119 60.580 4.487 9.277 1.00 0.00 C ATOM 682 CG LEU A 119 60.245 3.206 8.527 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.656 2.180 9.459 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.334 3.459 7.373 1.00 0.00 C ATOM 0 H LEU A 119 62.607 4.902 7.684 1.00 0.00 H new ATOM 0 HA LEU A 119 59.934 6.028 7.954 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.455 4.293 9.897 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.753 4.705 9.953 1.00 0.00 H new ATOM 0 HG LEU A 119 61.178 2.812 8.123 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.424 1.273 8.901 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.374 1.949 10.246 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.743 2.575 9.905 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.120 2.519 6.865 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.403 3.897 7.733 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.812 4.147 6.676 1.00 0.00 H new ATOM 696 N ASP A 120 62.457 6.667 10.015 1.00 0.00 N ATOM 697 CA ASP A 120 63.043 7.692 10.940 1.00 0.00 C ATOM 698 C ASP A 120 63.214 9.040 10.277 1.00 0.00 C ATOM 699 O ASP A 120 62.620 10.026 10.699 1.00 0.00 O ATOM 700 CB ASP A 120 64.410 7.249 11.440 1.00 0.00 C ATOM 701 CG ASP A 120 65.152 8.292 12.269 1.00 0.00 C ATOM 702 OD1 ASP A 120 64.783 8.517 13.434 1.00 0.00 O ATOM 703 OD2 ASP A 120 66.140 8.889 11.767 1.00 0.00 O ATOM 0 H ASP A 120 63.025 5.825 9.916 1.00 0.00 H new ATOM 0 HA ASP A 120 62.338 7.786 11.766 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.288 6.347 12.040 1.00 0.00 H new ATOM 0 HB3 ASP A 120 65.026 6.980 10.582 1.00 0.00 H new ATOM 708 N LYS A 121 64.015 9.079 9.228 1.00 0.00 N ATOM 709 CA LYS A 121 64.330 10.344 8.574 1.00 0.00 C ATOM 710 C LYS A 121 63.324 10.595 7.500 1.00 0.00 C ATOM 711 O LYS A 121 63.252 11.689 6.928 1.00 0.00 O ATOM 712 CB LYS A 121 65.704 10.304 7.984 1.00 0.00 C ATOM 713 CG LYS A 121 66.683 9.605 8.853 1.00 0.00 C ATOM 714 CD LYS A 121 68.069 9.585 8.290 1.00 0.00 C ATOM 715 CE LYS A 121 68.872 8.553 9.028 1.00 0.00 C ATOM 716 NZ LYS A 121 68.788 8.745 10.506 1.00 0.00 N ATOM 0 H LYS A 121 64.458 8.260 8.811 1.00 0.00 H new ATOM 0 HA LYS A 121 64.298 11.147 9.310 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.664 9.806 7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 121 66.047 11.323 7.804 1.00 0.00 H new ATOM 0 HG2 LYS A 121 66.702 10.090 9.829 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.349 8.580 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.041 9.352 7.225 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.532 10.567 8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 121 68.512 7.557 8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 121 69.914 8.607 8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.420 8.069 10.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 69.075 9.715 10.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 67.810 8.584 10.822 1.00 0.00 H new ATOM 730 N LYS A 122 62.570 9.535 7.211 1.00 0.00 N ATOM 731 CA LYS A 122 61.403 9.564 6.361 1.00 0.00 C ATOM 732 C LYS A 122 61.766 9.759 4.857 1.00 0.00 C ATOM 733 O LYS A 122 60.926 10.152 4.089 1.00 0.00 O ATOM 734 CB LYS A 122 60.438 10.655 6.884 1.00 0.00 C ATOM 735 CG LYS A 122 60.202 10.603 8.398 1.00 0.00 C ATOM 736 CD LYS A 122 59.550 11.867 8.934 1.00 0.00 C ATOM 737 CE LYS A 122 58.022 11.836 8.948 1.00 0.00 C ATOM 738 NZ LYS A 122 57.470 10.879 9.958 1.00 0.00 N ATOM 0 H LYS A 122 62.770 8.605 7.580 1.00 0.00 H new ATOM 0 HA LYS A 122 60.904 8.596 6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 122 60.837 11.635 6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.480 10.554 6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.571 9.746 8.634 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.154 10.447 8.905 1.00 0.00 H new ATOM 0 HD2 LYS A 122 59.906 12.042 9.949 1.00 0.00 H new ATOM 0 HD3 LYS A 122 59.878 12.714 8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 122 57.645 12.837 9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 122 57.660 11.561 7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 56.452 11.054 10.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 57.616 9.904 9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 57.957 11.014 10.867 1.00 0.00 H new ATOM 752 N GLN A 123 63.006 9.349 4.463 1.00 0.00 N ATOM 753 CA GLN A 123 63.614 9.497 3.052 1.00 0.00 C ATOM 754 C GLN A 123 62.753 9.194 1.817 1.00 0.00 C ATOM 755 O GLN A 123 63.238 9.421 0.725 1.00 0.00 O ATOM 756 CB GLN A 123 64.892 8.645 2.859 1.00 0.00 C ATOM 757 CG GLN A 123 66.202 9.292 3.253 1.00 0.00 C ATOM 758 CD GLN A 123 66.306 9.536 4.703 1.00 0.00 C ATOM 759 OE1 GLN A 123 65.736 8.817 5.472 1.00 0.00 O ATOM 760 NE2 GLN A 123 67.068 10.509 5.090 1.00 0.00 N ATOM 0 H GLN A 123 63.647 8.893 5.112 1.00 0.00 H new ATOM 0 HA GLN A 123 63.779 10.574 3.071 1.00 0.00 H new ATOM 0 HB2 GLN A 123 64.779 7.726 3.434 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.955 8.358 1.809 1.00 0.00 H new ATOM 0 HG2 GLN A 123 67.027 8.653 2.937 1.00 0.00 H new ATOM 0 HG3 GLN A 123 66.309 10.238 2.722 1.00 0.00 H new ATOM 0 HE21 GLN A 123 67.535 11.097 4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 123 67.202 10.687 6.085 1.00 0.00 H new ATOM 769 N ARG A 124 61.554 8.684 1.969 1.00 0.00 N ATOM 770 CA ARG A 124 60.689 8.246 0.845 1.00 0.00 C ATOM 771 C ARG A 124 61.304 7.193 -0.103 1.00 0.00 C ATOM 772 O ARG A 124 62.513 6.961 -0.136 1.00 0.00 O ATOM 773 CB ARG A 124 59.916 9.398 0.079 1.00 0.00 C ATOM 774 CG ARG A 124 60.714 10.569 -0.542 1.00 0.00 C ATOM 775 CD ARG A 124 61.651 10.147 -1.673 1.00 0.00 C ATOM 776 NE ARG A 124 60.961 9.520 -2.807 1.00 0.00 N ATOM 777 CZ ARG A 124 61.571 8.774 -3.742 1.00 0.00 C ATOM 778 NH1 ARG A 124 62.873 8.551 -3.671 1.00 0.00 N ATOM 779 NH2 ARG A 124 60.876 8.273 -4.745 1.00 0.00 N ATOM 0 H ARG A 124 61.124 8.550 2.884 1.00 0.00 H new ATOM 0 HA ARG A 124 59.909 7.708 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 124 59.345 8.931 -0.723 1.00 0.00 H new ATOM 0 HB3 ARG A 124 59.196 9.827 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 124 60.013 11.313 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 124 61.299 11.053 0.240 1.00 0.00 H new ATOM 0 HD2 ARG A 124 62.194 11.022 -2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 124 62.391 9.451 -1.279 1.00 0.00 H new ATOM 0 HE ARG A 124 59.954 9.660 -2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 124 63.417 8.946 -2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 124 63.333 7.984 -4.383 1.00 0.00 H new ATOM 0 HH21 ARG A 124 59.874 8.452 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 124 61.341 7.706 -5.455 1.00 0.00 H new ATOM 793 N PHE A 125 60.439 6.540 -0.813 1.00 0.00 N ATOM 794 CA PHE A 125 60.777 5.499 -1.772 1.00 0.00 C ATOM 795 C PHE A 125 59.563 5.297 -2.673 1.00 0.00 C ATOM 796 O PHE A 125 58.629 6.114 -2.629 1.00 0.00 O ATOM 797 CB PHE A 125 61.148 4.177 -1.024 1.00 0.00 C ATOM 798 CG PHE A 125 60.202 3.805 0.095 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.864 4.060 -0.014 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.661 3.282 1.281 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.023 3.791 0.970 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.781 3.028 2.296 1.00 0.00 C ATOM 803 CZ PHE A 125 58.467 3.276 2.118 1.00 0.00 C ATOM 0 H PHE A 125 59.436 6.713 -0.749 1.00 0.00 H new ATOM 0 HA PHE A 125 61.642 5.786 -2.370 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.176 3.361 -1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.154 4.275 -0.615 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.484 4.492 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.713 3.073 1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 125 56.969 3.990 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 125 60.136 2.631 3.235 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.768 3.056 2.912 1.00 0.00 H new ATOM 813 N HIS A 126 59.541 4.241 -3.427 1.00 0.00 N ATOM 814 CA HIS A 126 58.402 3.929 -4.258 1.00 0.00 C ATOM 815 C HIS A 126 57.601 2.804 -3.557 1.00 0.00 C ATOM 816 O HIS A 126 58.175 2.051 -2.803 1.00 0.00 O ATOM 817 CB HIS A 126 58.898 3.478 -5.639 1.00 0.00 C ATOM 818 CG HIS A 126 57.811 3.409 -6.650 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.703 2.663 -6.654 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 57.763 4.169 -7.780 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 55.957 2.945 -7.783 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 56.643 3.869 -8.423 1.00 0.00 N flip ATOM 0 H HIS A 126 60.306 3.569 -3.489 1.00 0.00 H new ATOM 0 HA HIS A 126 57.759 4.798 -4.397 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.667 4.168 -5.986 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.366 2.498 -5.549 1.00 0.00 H new ATOM 0 HD2 HIS A 126 58.505 4.888 -8.096 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.016 2.503 -8.076 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.350 4.299 -9.301 1.00 0.00 H new ATOM 830 N ASN A 127 56.284 2.738 -3.765 1.00 0.00 N ATOM 831 CA ASN A 127 55.421 1.675 -3.197 1.00 0.00 C ATOM 832 C ASN A 127 54.970 0.757 -4.283 1.00 0.00 C ATOM 833 O ASN A 127 54.298 1.184 -5.219 1.00 0.00 O ATOM 834 CB ASN A 127 54.162 2.231 -2.534 1.00 0.00 C ATOM 835 CG ASN A 127 54.436 3.255 -1.494 1.00 0.00 C ATOM 836 OD1 ASN A 127 53.607 4.076 -1.204 1.00 0.00 O ATOM 837 ND2 ASN A 127 55.604 3.245 -0.962 1.00 0.00 N ATOM 0 H ASN A 127 55.776 3.417 -4.332 1.00 0.00 H new ATOM 0 HA ASN A 127 56.023 1.160 -2.448 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.521 2.667 -3.300 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.606 1.409 -2.084 1.00 0.00 H new ATOM 0 HD21 ASN A 127 55.854 3.950 -0.268 1.00 0.00 H new ATOM 0 HD22 ASN A 127 56.282 2.532 -1.233 1.00 0.00 H new ATOM 844 N ILE A 128 55.312 -0.491 -4.165 1.00 0.00 N ATOM 845 CA ILE A 128 54.998 -1.455 -5.155 1.00 0.00 C ATOM 846 C ILE A 128 54.058 -2.426 -4.495 1.00 0.00 C ATOM 847 O ILE A 128 54.109 -2.579 -3.286 1.00 0.00 O ATOM 848 CB ILE A 128 56.313 -2.158 -5.673 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.253 -1.110 -6.300 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.996 -3.253 -6.680 1.00 0.00 C ATOM 851 CD1 ILE A 128 58.040 -0.245 -5.359 1.00 0.00 C ATOM 0 H ILE A 128 55.823 -0.865 -3.365 1.00 0.00 H new ATOM 0 HA ILE A 128 54.532 -1.009 -6.034 1.00 0.00 H new ATOM 0 HB ILE A 128 56.809 -2.624 -4.822 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.957 -1.632 -6.948 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.655 -0.459 -6.938 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.923 -3.717 -7.017 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.363 -4.006 -6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.475 -2.822 -7.535 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.659 0.446 -5.931 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.356 0.320 -4.726 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.678 -0.872 -4.736 1.00 0.00 H new ATOM 863 N ARG A 129 53.169 -3.025 -5.205 1.00 0.00 N ATOM 864 CA ARG A 129 52.260 -3.882 -4.545 1.00 0.00 C ATOM 865 C ARG A 129 52.927 -5.194 -4.126 1.00 0.00 C ATOM 866 O ARG A 129 53.428 -5.961 -4.944 1.00 0.00 O ATOM 867 CB ARG A 129 50.913 -4.015 -5.284 1.00 0.00 C ATOM 868 CG ARG A 129 50.949 -4.603 -6.665 1.00 0.00 C ATOM 869 CD ARG A 129 51.021 -6.108 -6.607 1.00 0.00 C ATOM 870 NE ARG A 129 51.082 -6.722 -7.929 1.00 0.00 N ATOM 871 CZ ARG A 129 51.787 -7.832 -8.221 1.00 0.00 C ATOM 872 NH1 ARG A 129 52.396 -8.514 -7.256 1.00 0.00 N ATOM 873 NH2 ARG A 129 51.876 -8.254 -9.476 1.00 0.00 N ATOM 0 H ARG A 129 53.055 -2.940 -6.215 1.00 0.00 H new ATOM 0 HA ARG A 129 51.972 -3.411 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 129 50.250 -4.627 -4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 129 50.463 -3.024 -5.349 1.00 0.00 H new ATOM 0 HG2 ARG A 129 50.060 -4.298 -7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 129 51.811 -4.214 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 129 51.899 -6.403 -6.033 1.00 0.00 H new ATOM 0 HD3 ARG A 129 50.150 -6.489 -6.074 1.00 0.00 H new ATOM 0 HE ARG A 129 50.555 -6.281 -8.683 1.00 0.00 H new ATOM 0 HH11 ARG A 129 52.331 -8.197 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 129 52.928 -9.354 -7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 129 51.410 -7.738 -10.222 1.00 0.00 H new ATOM 0 HH22 ARG A 129 52.410 -9.095 -9.695 1.00 0.00 H new ATOM 887 N GLY A 130 53.063 -5.345 -2.850 1.00 0.00 N ATOM 888 CA GLY A 130 53.617 -6.556 -2.293 1.00 0.00 C ATOM 889 C GLY A 130 55.070 -6.405 -1.884 1.00 0.00 C ATOM 890 O GLY A 130 55.589 -7.209 -1.102 1.00 0.00 O ATOM 0 H GLY A 130 52.798 -4.643 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 130 53.029 -6.853 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.532 -7.359 -3.025 1.00 0.00 H new ATOM 894 N ARG A 131 55.746 -5.429 -2.447 1.00 0.00 N ATOM 895 CA ARG A 131 57.128 -5.149 -2.115 1.00 0.00 C ATOM 896 C ARG A 131 57.401 -3.713 -2.380 1.00 0.00 C ATOM 897 O ARG A 131 56.548 -3.032 -2.853 1.00 0.00 O ATOM 898 CB ARG A 131 58.055 -5.950 -3.005 1.00 0.00 C ATOM 899 CG ARG A 131 57.907 -5.598 -4.463 1.00 0.00 C ATOM 900 CD ARG A 131 59.242 -5.332 -5.076 1.00 0.00 C ATOM 901 NE ARG A 131 59.148 -5.157 -6.529 1.00 0.00 N ATOM 902 CZ ARG A 131 60.015 -4.490 -7.301 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.077 -3.888 -6.763 1.00 0.00 N ATOM 904 NH2 ARG A 131 59.819 -4.437 -8.616 1.00 0.00 N ATOM 0 H ARG A 131 55.353 -4.804 -3.151 1.00 0.00 H new ATOM 0 HA ARG A 131 57.294 -5.406 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 131 59.086 -5.779 -2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.854 -7.013 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.414 -6.414 -4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.271 -4.719 -4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.675 -4.437 -4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.916 -6.159 -4.852 1.00 0.00 H new ATOM 0 HE ARG A 131 58.347 -5.583 -6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.233 -3.934 -5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 131 61.733 -3.382 -7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 131 59.012 -4.903 -9.031 1.00 0.00 H new ATOM 0 HH22 ARG A 131 60.476 -3.930 -9.210 1.00 0.00 H new ATOM 918 N TRP A 132 58.567 -3.231 -2.088 1.00 0.00 N ATOM 919 CA TRP A 132 58.921 -2.025 -2.715 1.00 0.00 C ATOM 920 C TRP A 132 60.370 -1.919 -3.102 1.00 0.00 C ATOM 921 O TRP A 132 61.117 -2.907 -3.057 1.00 0.00 O ATOM 922 CB TRP A 132 58.385 -0.791 -2.027 1.00 0.00 C ATOM 923 CG TRP A 132 58.763 -0.437 -0.672 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.950 -0.084 0.276 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.093 -0.314 -0.146 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.663 0.257 1.381 1.00 0.00 N ATOM 927 CE2 TRP A 132 60.010 0.109 1.116 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.306 -0.550 -0.644 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.169 0.317 1.913 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.415 -0.371 0.082 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.359 0.063 1.339 1.00 0.00 C ATOM 0 H TRP A 132 59.252 -3.638 -1.451 1.00 0.00 H new ATOM 0 HA TRP A 132 58.393 -2.067 -3.668 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.647 0.058 -2.658 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.298 -0.873 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.873 -0.064 0.198 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.266 0.572 2.266 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.396 -0.896 -1.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.097 0.663 2.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.377 -0.583 -0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.270 0.212 1.899 1.00 0.00 H new ATOM 942 N THR A 133 60.765 -0.714 -3.486 1.00 0.00 N ATOM 943 CA THR A 133 62.077 -0.406 -3.810 1.00 0.00 C ATOM 944 C THR A 133 62.424 1.000 -3.140 1.00 0.00 C ATOM 945 O THR A 133 61.702 2.004 -3.292 1.00 0.00 O ATOM 946 CB THR A 133 62.161 -0.432 -5.334 1.00 0.00 C ATOM 947 OG1 THR A 133 63.448 -0.469 -5.785 1.00 0.00 O ATOM 948 CG2 THR A 133 61.354 0.672 -5.949 1.00 0.00 C ATOM 0 H THR A 133 60.128 0.078 -3.571 1.00 0.00 H new ATOM 0 HA THR A 133 62.817 -1.111 -3.431 1.00 0.00 H new ATOM 0 HB THR A 133 61.710 -1.367 -5.666 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.831 -1.354 -5.608 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.437 0.622 -7.035 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.309 0.563 -5.660 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.729 1.634 -5.600 1.00 0.00 H new ATOM 956 N GLY A 134 63.462 0.962 -2.323 1.00 0.00 N ATOM 957 CA GLY A 134 63.948 2.053 -1.492 1.00 0.00 C ATOM 958 C GLY A 134 65.394 2.292 -1.771 1.00 0.00 C ATOM 959 O GLY A 134 65.792 2.156 -2.857 1.00 0.00 O ATOM 0 H GLY A 134 64.023 0.117 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.375 2.958 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.806 1.812 -0.439 1.00 0.00 H new ATOM 963 N ARG A 135 66.179 2.599 -0.798 1.00 0.00 N ATOM 964 CA ARG A 135 67.632 2.781 -0.979 1.00 0.00 C ATOM 965 C ARG A 135 68.285 2.445 0.279 1.00 0.00 C ATOM 966 O ARG A 135 68.105 3.150 1.277 1.00 0.00 O ATOM 967 CB ARG A 135 67.992 4.220 -1.447 1.00 0.00 C ATOM 968 CG ARG A 135 67.556 4.470 -2.872 1.00 0.00 C ATOM 969 CD ARG A 135 67.808 5.842 -3.401 1.00 0.00 C ATOM 970 NE ARG A 135 69.249 6.143 -3.557 1.00 0.00 N ATOM 971 CZ ARG A 135 69.764 7.168 -4.261 1.00 0.00 C ATOM 972 NH1 ARG A 135 68.968 8.011 -4.906 1.00 0.00 N ATOM 973 NH2 ARG A 135 71.079 7.334 -4.308 1.00 0.00 N ATOM 0 H ARG A 135 65.860 2.738 0.161 1.00 0.00 H new ATOM 0 HA ARG A 135 67.985 2.121 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 135 67.516 4.947 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 135 69.068 4.371 -1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.064 3.754 -3.518 1.00 0.00 H new ATOM 0 HG3 ARG A 135 66.488 4.264 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 135 67.313 5.951 -4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 135 67.360 6.573 -2.728 1.00 0.00 H new ATOM 0 HE ARG A 135 69.908 5.520 -3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 135 67.956 7.885 -4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 135 69.368 8.785 -5.437 1.00 0.00 H new ATOM 0 HH21 ARG A 135 71.693 6.687 -3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 135 71.477 8.108 -4.840 1.00 0.00 H new ATOM 987 N CYS A 136 68.995 1.311 0.286 1.00 0.00 N ATOM 988 CA CYS A 136 69.662 0.908 1.482 1.00 0.00 C ATOM 989 C CYS A 136 70.686 1.946 1.897 1.00 0.00 C ATOM 990 O CYS A 136 71.004 2.809 1.139 1.00 0.00 O ATOM 991 CB CYS A 136 70.299 -0.481 1.380 1.00 0.00 C ATOM 992 SG CYS A 136 71.836 -0.712 0.420 1.00 0.00 S ATOM 0 H CYS A 136 69.108 0.685 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 136 68.897 0.834 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.497 -0.822 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.550 -1.151 0.959 1.00 0.00 H new ATOM 0 HG CYS A 136 71.770 -0.019 -0.678 1.00 0.00 H new ATOM 997 N MET A 137 71.229 1.822 3.068 1.00 0.00 N ATOM 998 CA MET A 137 72.171 2.826 3.611 1.00 0.00 C ATOM 999 C MET A 137 73.358 3.040 2.718 1.00 0.00 C ATOM 1000 O MET A 137 73.894 4.145 2.612 1.00 0.00 O ATOM 1001 CB MET A 137 72.598 2.432 4.990 1.00 0.00 C ATOM 1002 CG MET A 137 71.455 2.430 5.946 1.00 0.00 C ATOM 1003 SD MET A 137 71.845 1.699 7.546 1.00 0.00 S ATOM 1004 CE MET A 137 72.159 0.005 7.032 1.00 0.00 C ATOM 0 H MET A 137 71.051 1.036 3.693 1.00 0.00 H new ATOM 0 HA MET A 137 71.646 3.780 3.659 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.049 1.440 4.961 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.366 3.121 5.343 1.00 0.00 H new ATOM 0 HG2 MET A 137 71.119 3.456 6.098 1.00 0.00 H new ATOM 0 HG3 MET A 137 70.623 1.885 5.501 1.00 0.00 H new ATOM 0 HE1 MET A 137 71.997 -0.667 7.875 1.00 0.00 H new ATOM 0 HE2 MET A 137 71.481 -0.261 6.221 1.00 0.00 H new ATOM 0 HE3 MET A 137 73.189 -0.086 6.688 1.00 0.00 H new ATOM 1014 N SER A 138 73.741 2.002 2.099 1.00 0.00 N ATOM 1015 CA SER A 138 74.809 2.026 1.115 1.00 0.00 C ATOM 1016 C SER A 138 74.415 2.925 -0.097 1.00 0.00 C ATOM 1017 O SER A 138 75.175 3.816 -0.495 1.00 0.00 O ATOM 1018 CB SER A 138 75.090 0.600 0.622 1.00 0.00 C ATOM 1019 OG SER A 138 75.248 -0.311 1.715 1.00 0.00 O ATOM 0 H SER A 138 73.332 1.079 2.243 1.00 0.00 H new ATOM 0 HA SER A 138 75.704 2.436 1.583 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.271 0.266 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 138 75.992 0.596 0.011 1.00 0.00 H new ATOM 0 HG SER A 138 75.424 -1.211 1.368 1.00 0.00 H new ATOM 1025 N CYS A 139 73.193 2.741 -0.589 1.00 0.00 N ATOM 1026 CA CYS A 139 72.722 3.331 -1.777 1.00 0.00 C ATOM 1027 C CYS A 139 71.979 4.655 -1.578 1.00 0.00 C ATOM 1028 O CYS A 139 71.890 5.468 -2.491 1.00 0.00 O ATOM 1029 CB CYS A 139 71.847 2.339 -2.411 1.00 0.00 C ATOM 1030 SG CYS A 139 72.658 0.801 -2.924 1.00 0.00 S ATOM 0 H CYS A 139 72.499 2.149 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 139 73.578 3.595 -2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 139 71.044 2.092 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.384 2.795 -3.286 1.00 0.00 H new ATOM 0 HG CYS A 139 71.809 -0.181 -2.854 1.00 0.00 H new