USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 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 138:sc= 0.00289! USER MOD Set 1.2: A 105 ASN : amide:sc= -12! C(o=-14!,f=-2.9!) USER MOD Set 1.3: A 106 CYS SG : rot -61:sc= -0.463 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -162:sc= -2.45! (180deg=-4.44!) USER MOD Set 1.5: A 136 CYS SG : rot -124:sc= 1.59 USER MOD Set 1.6: A 139 CYS SG : rot 94:sc= -0.419 USER MOD Set 2.1: A 81 TYR OH : rot 180:sc= 0.577 USER MOD Set 2.2: A 91 GLN : amide:sc= 0.588 X(o=1.2,f=0.95) USER MOD Set 3.1: A 87 THR OG1 : rot -54:sc= 0.477 USER MOD Set 3.2: A 90 GLN : amide:sc= -1.54 X(o=-1.1,f=-0.91) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 TYR OH : rot -99:sc= -0.112 USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ -138:sc=-0.00384 (180deg=-1.09) USER MOD Single : A 97 SER OG : rot -32:sc= 0.387 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+ -161:sc= 1.19 (180deg=0.949) USER MOD Single : A 116 GLN : amide:sc= -7.59! K(o=-7.6!,f=-1.5) USER MOD Single : A 118 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-9.4!) USER MOD Single : A 121 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0781) USER MOD Single : A 122 LYS NZ :NH3+ 166:sc= -0.0396 (180deg=-0.225) USER MOD Single : A 123 GLN : amide:sc= -0.228 K(o=-0.23,f=-0.81) USER MOD Single : A 126 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-0.079) USER MOD Single : A 127 ASN : amide:sc= -7.23! C(o=-7.2!,f=-4.1!) USER MOD Single : A 133 THR OG1 : rot 150:sc= -6.39! USER MOD Single : A 137 MET CE :methyl -122:sc= -0.982 (180deg=-1.41) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.145 4.122 -6.031 1.00 0.00 N ATOM 49 CA TYR A 81 53.598 5.468 -6.219 1.00 0.00 C ATOM 50 C TYR A 81 54.681 5.733 -5.230 1.00 0.00 C ATOM 51 O TYR A 81 55.008 4.859 -4.449 1.00 0.00 O ATOM 52 CB TYR A 81 52.432 6.441 -5.997 1.00 0.00 C ATOM 53 CG TYR A 81 51.534 6.045 -4.834 1.00 0.00 C ATOM 54 CD1 TYR A 81 51.898 6.262 -3.494 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.319 5.430 -5.088 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.061 5.884 -2.470 1.00 0.00 C ATOM 57 CE2 TYR A 81 49.498 5.053 -4.080 1.00 0.00 C ATOM 58 CZ TYR A 81 49.849 5.273 -2.779 1.00 0.00 C ATOM 59 OH TYR A 81 48.967 4.914 -1.788 1.00 0.00 O ATOM 0 HA TYR A 81 53.975 5.606 -7.232 1.00 0.00 H new ATOM 0 HB2 TYR A 81 52.830 7.440 -5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 81 51.834 6.495 -6.907 1.00 0.00 H new ATOM 0 HD1 TYR A 81 52.844 6.730 -3.266 1.00 0.00 H new ATOM 0 HD2 TYR A 81 50.021 5.248 -6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.340 6.059 -1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 81 48.557 4.574 -4.307 1.00 0.00 H new ATOM 0 HH TYR A 81 48.174 4.501 -2.190 1.00 0.00 H new ATOM 69 N SER A 82 55.218 6.905 -5.228 1.00 0.00 N ATOM 70 CA SER A 82 56.230 7.228 -4.276 1.00 0.00 C ATOM 71 C SER A 82 55.566 7.699 -2.977 1.00 0.00 C ATOM 72 O SER A 82 54.470 8.281 -3.024 1.00 0.00 O ATOM 73 CB SER A 82 57.151 8.295 -4.839 1.00 0.00 C ATOM 74 OG SER A 82 57.654 7.908 -6.117 1.00 0.00 O ATOM 0 H SER A 82 54.975 7.656 -5.873 1.00 0.00 H new ATOM 0 HA SER A 82 56.833 6.346 -4.061 1.00 0.00 H new ATOM 0 HB2 SER A 82 56.612 9.238 -4.926 1.00 0.00 H new ATOM 0 HB3 SER A 82 57.981 8.464 -4.153 1.00 0.00 H new ATOM 0 HG SER A 82 58.244 8.610 -6.463 1.00 0.00 H new ATOM 80 N LEU A 83 56.201 7.457 -1.832 1.00 0.00 N ATOM 81 CA LEU A 83 55.599 7.828 -0.562 1.00 0.00 C ATOM 82 C LEU A 83 56.666 7.958 0.528 1.00 0.00 C ATOM 83 O LEU A 83 57.815 7.521 0.349 1.00 0.00 O ATOM 84 CB LEU A 83 54.592 6.748 -0.123 1.00 0.00 C ATOM 85 CG LEU A 83 53.606 7.159 0.977 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.531 8.103 0.475 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.030 5.967 1.684 1.00 0.00 C ATOM 0 H LEU A 83 57.117 7.013 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 83 55.096 8.786 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.021 6.434 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.150 5.878 0.223 1.00 0.00 H new ATOM 0 HG LEU A 83 54.180 7.720 1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 83 51.861 8.361 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 83 52.995 9.010 0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 83 51.963 7.618 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.337 6.302 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.500 5.340 0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 83 53.834 5.393 2.143 1.00 0.00 H new ATOM 99 N TYR A 84 56.288 8.600 1.614 1.00 0.00 N ATOM 100 CA TYR A 84 57.070 8.665 2.834 1.00 0.00 C ATOM 101 C TYR A 84 56.983 7.365 3.512 1.00 0.00 C ATOM 102 O TYR A 84 55.878 6.918 3.892 1.00 0.00 O ATOM 103 CB TYR A 84 56.546 9.756 3.751 1.00 0.00 C ATOM 104 CG TYR A 84 57.403 10.982 3.801 1.00 0.00 C ATOM 105 CD1 TYR A 84 57.947 11.537 2.656 1.00 0.00 C ATOM 106 CD2 TYR A 84 57.689 11.564 5.013 1.00 0.00 C ATOM 107 CE1 TYR A 84 58.765 12.650 2.730 1.00 0.00 C ATOM 108 CE2 TYR A 84 58.495 12.673 5.107 1.00 0.00 C ATOM 109 CZ TYR A 84 59.039 13.215 3.964 1.00 0.00 C ATOM 110 OH TYR A 84 59.866 14.316 4.052 1.00 0.00 O ATOM 0 H TYR A 84 55.404 9.105 1.675 1.00 0.00 H new ATOM 0 HA TYR A 84 58.106 8.897 2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.545 10.039 3.425 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.450 9.352 4.759 1.00 0.00 H new ATOM 0 HD1 TYR A 84 57.731 11.096 1.694 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.270 11.139 5.913 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.187 13.075 1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 84 58.700 13.116 6.070 1.00 0.00 H new ATOM 0 HH TYR A 84 59.952 14.586 4.990 1.00 0.00 H new ATOM 120 N GLY A 85 58.138 6.759 3.681 1.00 0.00 N ATOM 121 CA GLY A 85 58.234 5.471 4.235 1.00 0.00 C ATOM 122 C GLY A 85 57.553 5.304 5.503 1.00 0.00 C ATOM 123 O GLY A 85 56.817 4.347 5.689 1.00 0.00 O ATOM 0 H GLY A 85 59.035 7.172 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.828 4.753 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.288 5.226 4.369 1.00 0.00 H new ATOM 127 N THR A 86 57.799 6.231 6.350 1.00 0.00 N ATOM 128 CA THR A 86 57.269 6.304 7.712 1.00 0.00 C ATOM 129 C THR A 86 55.746 5.930 7.802 1.00 0.00 C ATOM 130 O THR A 86 55.305 5.376 8.800 1.00 0.00 O ATOM 131 CB THR A 86 57.542 7.727 8.313 1.00 0.00 C ATOM 132 OG1 THR A 86 57.170 7.794 9.693 1.00 0.00 O ATOM 133 CG2 THR A 86 56.783 8.778 7.546 1.00 0.00 C ATOM 0 H THR A 86 58.408 7.018 6.126 1.00 0.00 H new ATOM 0 HA THR A 86 57.793 5.555 8.305 1.00 0.00 H new ATOM 0 HB THR A 86 58.613 7.913 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 86 57.354 8.693 10.038 1.00 0.00 H new ATOM 0 HG21 THR A 86 56.984 9.759 7.977 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.100 8.768 6.503 1.00 0.00 H new ATOM 0 HG23 THR A 86 55.715 8.569 7.602 1.00 0.00 H new ATOM 141 N THR A 87 54.972 6.175 6.740 1.00 0.00 N ATOM 142 CA THR A 87 53.555 5.898 6.780 1.00 0.00 C ATOM 143 C THR A 87 53.183 4.498 6.220 1.00 0.00 C ATOM 144 O THR A 87 52.090 4.041 6.421 1.00 0.00 O ATOM 145 CB THR A 87 52.746 6.985 6.054 1.00 0.00 C ATOM 146 OG1 THR A 87 53.099 7.028 4.671 1.00 0.00 O ATOM 147 CG2 THR A 87 53.002 8.339 6.662 1.00 0.00 C ATOM 0 H THR A 87 55.309 6.560 5.858 1.00 0.00 H new ATOM 0 HA THR A 87 53.291 5.901 7.837 1.00 0.00 H new ATOM 0 HB THR A 87 51.690 6.736 6.158 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.070 7.128 4.584 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.419 9.092 6.132 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.710 8.327 7.712 1.00 0.00 H new ATOM 0 HG23 THR A 87 54.062 8.579 6.583 1.00 0.00 H new ATOM 155 N LEU A 88 54.111 3.828 5.543 1.00 0.00 N ATOM 156 CA LEU A 88 53.888 2.483 4.880 1.00 0.00 C ATOM 157 C LEU A 88 53.196 1.415 5.719 1.00 0.00 C ATOM 158 O LEU A 88 52.593 0.484 5.173 1.00 0.00 O ATOM 159 CB LEU A 88 55.191 1.928 4.384 1.00 0.00 C ATOM 160 CG LEU A 88 55.474 2.054 2.909 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.637 1.086 2.126 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.188 3.447 2.459 1.00 0.00 C ATOM 0 H LEU A 88 55.060 4.181 5.420 1.00 0.00 H new ATOM 0 HA LEU A 88 53.195 2.709 4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.997 2.422 4.926 1.00 0.00 H new ATOM 0 HB3 LEU A 88 55.230 0.871 4.647 1.00 0.00 H new ATOM 0 HG LEU A 88 56.525 1.824 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.856 1.192 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.865 0.068 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.581 1.293 2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.394 3.534 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.140 3.682 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.821 4.144 3.009 1.00 0.00 H new ATOM 174 N GLU A 89 53.258 1.541 7.000 1.00 0.00 N ATOM 175 CA GLU A 89 52.623 0.593 7.884 1.00 0.00 C ATOM 176 C GLU A 89 51.083 0.755 7.819 1.00 0.00 C ATOM 177 O GLU A 89 50.325 -0.173 8.087 1.00 0.00 O ATOM 178 CB GLU A 89 53.205 0.772 9.275 1.00 0.00 C ATOM 179 CG GLU A 89 54.739 0.640 9.267 1.00 0.00 C ATOM 180 CD GLU A 89 55.368 0.849 10.603 1.00 0.00 C ATOM 181 OE1 GLU A 89 55.439 1.998 11.063 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.826 -0.132 11.202 1.00 0.00 O ATOM 0 H GLU A 89 53.747 2.299 7.475 1.00 0.00 H new ATOM 0 HA GLU A 89 52.822 -0.434 7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.925 1.751 9.664 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.778 0.028 9.947 1.00 0.00 H new ATOM 0 HG2 GLU A 89 55.007 -0.351 8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 89 55.153 1.363 8.564 1.00 0.00 H new ATOM 189 N GLN A 90 50.674 1.933 7.374 1.00 0.00 N ATOM 190 CA GLN A 90 49.285 2.305 7.119 1.00 0.00 C ATOM 191 C GLN A 90 48.899 1.809 5.721 1.00 0.00 C ATOM 192 O GLN A 90 47.759 1.421 5.460 1.00 0.00 O ATOM 193 CB GLN A 90 49.208 3.872 7.153 1.00 0.00 C ATOM 194 CG GLN A 90 48.632 4.551 5.878 1.00 0.00 C ATOM 195 CD GLN A 90 49.452 5.758 5.393 1.00 0.00 C ATOM 196 OE1 GLN A 90 49.211 6.899 5.795 1.00 0.00 O ATOM 197 NE2 GLN A 90 50.430 5.517 4.524 1.00 0.00 N ATOM 0 H GLN A 90 51.326 2.690 7.171 1.00 0.00 H new ATOM 0 HA GLN A 90 48.613 1.871 7.859 1.00 0.00 H new ATOM 0 HB2 GLN A 90 48.598 4.168 8.006 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.211 4.262 7.328 1.00 0.00 H new ATOM 0 HG2 GLN A 90 48.580 3.814 5.077 1.00 0.00 H new ATOM 0 HG3 GLN A 90 47.611 4.875 6.080 1.00 0.00 H new ATOM 0 HE21 GLN A 90 50.608 4.564 4.208 1.00 0.00 H new ATOM 0 HE22 GLN A 90 51.002 6.286 4.174 1.00 0.00 H new ATOM 206 N GLN A 91 49.901 1.781 4.868 1.00 0.00 N ATOM 207 CA GLN A 91 49.757 1.584 3.442 1.00 0.00 C ATOM 208 C GLN A 91 49.252 0.197 3.067 1.00 0.00 C ATOM 209 O GLN A 91 48.137 0.047 2.569 1.00 0.00 O ATOM 210 CB GLN A 91 51.109 1.850 2.774 1.00 0.00 C ATOM 211 CG GLN A 91 51.109 1.812 1.277 1.00 0.00 C ATOM 212 CD GLN A 91 50.193 2.822 0.686 1.00 0.00 C ATOM 213 OE1 GLN A 91 49.944 3.882 1.263 1.00 0.00 O ATOM 214 NE2 GLN A 91 49.692 2.515 -0.448 1.00 0.00 N ATOM 0 H GLN A 91 50.871 1.899 5.159 1.00 0.00 H new ATOM 0 HA GLN A 91 48.999 2.284 3.089 1.00 0.00 H new ATOM 0 HB2 GLN A 91 51.466 2.828 3.095 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.825 1.114 3.138 1.00 0.00 H new ATOM 0 HG2 GLN A 91 52.121 1.985 0.912 1.00 0.00 H new ATOM 0 HG3 GLN A 91 50.815 0.818 0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 91 49.929 1.625 -0.886 1.00 0.00 H new ATOM 0 HE22 GLN A 91 49.055 3.160 -0.916 1.00 0.00 H new ATOM 223 N TYR A 92 50.060 -0.801 3.316 1.00 0.00 N ATOM 224 CA TYR A 92 49.764 -2.139 2.849 1.00 0.00 C ATOM 225 C TYR A 92 48.979 -2.960 3.798 1.00 0.00 C ATOM 226 O TYR A 92 48.463 -4.015 3.436 1.00 0.00 O ATOM 227 CB TYR A 92 51.037 -2.853 2.471 1.00 0.00 C ATOM 228 CG TYR A 92 51.540 -2.333 1.201 1.00 0.00 C ATOM 229 CD1 TYR A 92 50.940 -2.693 0.032 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.528 -1.408 1.176 1.00 0.00 C ATOM 231 CE1 TYR A 92 51.307 -2.124 -1.157 1.00 0.00 C ATOM 232 CE2 TYR A 92 52.934 -0.841 0.002 1.00 0.00 C ATOM 233 CZ TYR A 92 52.308 -1.190 -1.163 1.00 0.00 C ATOM 234 OH TYR A 92 52.673 -0.593 -2.338 1.00 0.00 O ATOM 0 H TYR A 92 50.931 -0.717 3.840 1.00 0.00 H new ATOM 0 HA TYR A 92 49.127 -2.011 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.786 -2.718 3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 92 50.853 -3.924 2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 92 50.161 -3.441 0.044 1.00 0.00 H new ATOM 0 HD2 TYR A 92 53.003 -1.114 2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 92 50.815 -2.407 -2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.742 -0.124 -0.007 1.00 0.00 H new ATOM 0 HH TYR A 92 53.478 -1.028 -2.690 1.00 0.00 H new ATOM 244 N ASN A 93 48.914 -2.483 5.029 1.00 0.00 N ATOM 245 CA ASN A 93 48.300 -3.204 6.184 1.00 0.00 C ATOM 246 C ASN A 93 49.226 -4.330 6.582 1.00 0.00 C ATOM 247 O ASN A 93 48.926 -5.173 7.428 1.00 0.00 O ATOM 248 CB ASN A 93 46.875 -3.738 5.905 1.00 0.00 C ATOM 249 CG ASN A 93 45.870 -2.655 5.592 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.255 -2.092 6.493 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.677 -2.375 4.329 1.00 0.00 N ATOM 0 H ASN A 93 49.287 -1.568 5.282 1.00 0.00 H new ATOM 0 HA ASN A 93 48.179 -2.488 6.997 1.00 0.00 H new ATOM 0 HB2 ASN A 93 46.916 -4.436 5.069 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.531 -4.300 6.773 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.994 -1.665 4.062 1.00 0.00 H new ATOM 0 HD22 ASN A 93 46.209 -2.866 3.611 1.00 0.00 H new ATOM 258 N LYS A 94 50.348 -4.300 5.950 1.00 0.00 N ATOM 259 CA LYS A 94 51.420 -5.150 6.127 1.00 0.00 C ATOM 260 C LYS A 94 52.591 -4.171 6.065 1.00 0.00 C ATOM 261 O LYS A 94 52.786 -3.470 5.066 1.00 0.00 O ATOM 262 CB LYS A 94 51.392 -6.269 5.023 1.00 0.00 C ATOM 263 CG LYS A 94 52.020 -5.946 3.712 1.00 0.00 C ATOM 264 CD LYS A 94 53.386 -6.540 3.680 1.00 0.00 C ATOM 265 CE LYS A 94 53.382 -7.960 3.143 1.00 0.00 C ATOM 266 NZ LYS A 94 53.139 -8.035 1.683 1.00 0.00 N ATOM 0 H LYS A 94 50.531 -3.601 5.230 1.00 0.00 H new ATOM 0 HA LYS A 94 51.450 -5.728 7.051 1.00 0.00 H new ATOM 0 HB2 LYS A 94 51.886 -7.153 5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 94 50.352 -6.539 4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 94 51.416 -6.342 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 94 52.074 -4.866 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 94 54.035 -5.921 3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 94 53.806 -6.535 4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 94 54.340 -8.429 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 94 52.615 -8.535 3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 52.486 -8.818 1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 52.721 -7.141 1.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 54.040 -8.198 1.189 1.00 0.00 H new ATOM 280 N PRO A 95 53.253 -3.968 7.179 1.00 0.00 N ATOM 281 CA PRO A 95 54.265 -2.941 7.300 1.00 0.00 C ATOM 282 C PRO A 95 55.576 -3.345 6.687 1.00 0.00 C ATOM 283 O PRO A 95 55.716 -4.439 6.211 1.00 0.00 O ATOM 284 CB PRO A 95 54.419 -2.794 8.801 1.00 0.00 C ATOM 285 CG PRO A 95 54.128 -4.149 9.337 1.00 0.00 C ATOM 286 CD PRO A 95 53.090 -4.735 8.422 1.00 0.00 C ATOM 0 HA PRO A 95 53.980 -2.025 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 95 55.425 -2.469 9.067 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.728 -2.052 9.201 1.00 0.00 H new ATOM 0 HG2 PRO A 95 55.027 -4.765 9.354 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.760 -4.094 10.362 1.00 0.00 H new ATOM 0 HD2 PRO A 95 53.254 -5.800 8.260 1.00 0.00 H new ATOM 0 HD3 PRO A 95 52.086 -4.625 8.832 1.00 0.00 H new ATOM 294 N LEU A 96 56.542 -2.452 6.751 1.00 0.00 N ATOM 295 CA LEU A 96 57.890 -2.687 6.270 1.00 0.00 C ATOM 296 C LEU A 96 58.467 -3.928 6.876 1.00 0.00 C ATOM 297 O LEU A 96 58.974 -4.736 6.173 1.00 0.00 O ATOM 298 CB LEU A 96 58.752 -1.487 6.576 1.00 0.00 C ATOM 299 CG LEU A 96 58.442 -0.264 5.750 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.495 0.610 6.454 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.694 0.459 5.358 1.00 0.00 C ATOM 0 H LEU A 96 56.410 -1.522 7.148 1.00 0.00 H new ATOM 0 HA LEU A 96 57.859 -2.834 5.190 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.640 -1.235 7.631 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.797 -1.758 6.422 1.00 0.00 H new ATOM 0 HG LEU A 96 57.963 -0.586 4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.284 1.487 5.841 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.569 0.067 6.641 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.928 0.926 7.403 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.437 1.336 4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.229 0.773 6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.328 -0.204 4.770 1.00 0.00 H new ATOM 313 N SER A 97 58.293 -4.136 8.164 1.00 0.00 N ATOM 314 CA SER A 97 58.847 -5.323 8.820 1.00 0.00 C ATOM 315 C SER A 97 58.152 -6.636 8.343 1.00 0.00 C ATOM 316 O SER A 97 58.549 -7.730 8.739 1.00 0.00 O ATOM 317 CB SER A 97 58.776 -5.171 10.353 1.00 0.00 C ATOM 318 OG SER A 97 59.415 -6.246 11.027 1.00 0.00 O ATOM 0 H SER A 97 57.778 -3.509 8.782 1.00 0.00 H new ATOM 0 HA SER A 97 59.895 -5.404 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 97 59.244 -4.231 10.646 1.00 0.00 H new ATOM 0 HB3 SER A 97 57.733 -5.118 10.664 1.00 0.00 H new ATOM 0 HG SER A 97 59.317 -7.067 10.501 1.00 0.00 H new ATOM 324 N ASP A 98 57.134 -6.511 7.505 1.00 0.00 N ATOM 325 CA ASP A 98 56.430 -7.659 6.959 1.00 0.00 C ATOM 326 C ASP A 98 56.505 -7.639 5.431 1.00 0.00 C ATOM 327 O ASP A 98 56.312 -8.659 4.772 1.00 0.00 O ATOM 328 CB ASP A 98 54.963 -7.606 7.373 1.00 0.00 C ATOM 329 CG ASP A 98 54.198 -8.880 7.050 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.490 -9.938 7.654 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.249 -8.844 6.236 1.00 0.00 O ATOM 0 H ASP A 98 56.774 -5.612 7.185 1.00 0.00 H new ATOM 0 HA ASP A 98 56.895 -8.568 7.340 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.902 -7.416 8.445 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.482 -6.765 6.873 1.00 0.00 H new ATOM 336 N LEU A 99 56.815 -6.479 4.872 1.00 0.00 N ATOM 337 CA LEU A 99 56.803 -6.289 3.450 1.00 0.00 C ATOM 338 C LEU A 99 58.180 -6.564 2.926 1.00 0.00 C ATOM 339 O LEU A 99 59.169 -6.035 3.479 1.00 0.00 O ATOM 340 CB LEU A 99 56.396 -4.823 3.151 1.00 0.00 C ATOM 341 CG LEU A 99 56.182 -4.401 1.675 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.915 -4.977 1.130 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.155 -2.901 1.542 1.00 0.00 C ATOM 0 H LEU A 99 57.081 -5.649 5.402 1.00 0.00 H new ATOM 0 HA LEU A 99 56.092 -6.962 2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.472 -4.619 3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.162 -4.173 3.574 1.00 0.00 H new ATOM 0 HG LEU A 99 57.021 -4.791 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.790 -4.665 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.959 -6.065 1.179 1.00 0.00 H new ATOM 0 HD13 LEU A 99 54.070 -4.622 1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 99 56.004 -2.631 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.340 -2.497 2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.102 -2.488 1.890 1.00 0.00 H new ATOM 355 N LEU A 100 58.276 -7.421 1.921 1.00 0.00 N ATOM 356 CA LEU A 100 59.539 -7.654 1.305 1.00 0.00 C ATOM 357 C LEU A 100 59.868 -6.375 0.596 1.00 0.00 C ATOM 358 O LEU A 100 59.169 -5.928 -0.287 1.00 0.00 O ATOM 359 CB LEU A 100 59.516 -8.812 0.328 1.00 0.00 C ATOM 360 CG LEU A 100 60.872 -9.563 0.085 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.747 -10.540 -1.050 1.00 0.00 C ATOM 362 CD2 LEU A 100 62.034 -8.628 -0.183 1.00 0.00 C ATOM 0 H LEU A 100 57.497 -7.952 1.531 1.00 0.00 H new ATOM 0 HA LEU A 100 60.283 -7.929 2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.784 -9.539 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 100 59.158 -8.439 -0.632 1.00 0.00 H new ATOM 0 HG LEU A 100 61.087 -10.094 1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.700 -11.048 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.977 -11.275 -0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.474 -10.007 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.941 -9.211 -0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.824 -8.033 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 100 62.174 -7.967 0.672 1.00 0.00 H new ATOM 374 N ILE A 101 60.873 -5.794 1.018 1.00 0.00 N ATOM 375 CA ILE A 101 61.230 -4.518 0.611 1.00 0.00 C ATOM 376 C ILE A 101 62.678 -4.557 0.165 1.00 0.00 C ATOM 377 O ILE A 101 63.462 -5.270 0.763 1.00 0.00 O ATOM 378 CB ILE A 101 61.007 -3.659 1.838 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.752 -2.827 1.673 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.222 -2.821 2.202 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.289 -2.136 2.880 1.00 0.00 C ATOM 0 H ILE A 101 61.515 -6.205 1.695 1.00 0.00 H new ATOM 0 HA ILE A 101 60.658 -4.124 -0.230 1.00 0.00 H new ATOM 0 HB ILE A 101 60.860 -4.326 2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.929 -2.084 0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.951 -3.476 1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 101 62.002 -2.227 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.069 -3.477 2.405 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.468 -2.158 1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.386 -1.570 2.652 1.00 0.00 H new ATOM 0 HD12 ILE A 101 59.072 -2.868 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 101 60.065 -1.455 3.230 1.00 0.00 H new ATOM 393 N ARG A 102 63.044 -3.839 -0.887 1.00 0.00 N ATOM 394 CA ARG A 102 64.416 -3.938 -1.390 1.00 0.00 C ATOM 395 C ARG A 102 64.956 -2.617 -1.854 1.00 0.00 C ATOM 396 O ARG A 102 64.210 -1.701 -2.142 1.00 0.00 O ATOM 397 CB ARG A 102 64.520 -4.972 -2.537 1.00 0.00 C ATOM 398 CG ARG A 102 64.136 -6.400 -2.179 1.00 0.00 C ATOM 399 CD ARG A 102 63.962 -7.311 -3.385 1.00 0.00 C ATOM 400 NE ARG A 102 63.767 -8.717 -2.972 1.00 0.00 N ATOM 401 CZ ARG A 102 63.558 -9.752 -3.805 1.00 0.00 C ATOM 402 NH1 ARG A 102 63.439 -9.545 -5.104 1.00 0.00 N ATOM 403 NH2 ARG A 102 63.456 -10.995 -3.320 1.00 0.00 N ATOM 0 H ARG A 102 62.436 -3.199 -1.399 1.00 0.00 H new ATOM 0 HA ARG A 102 65.023 -4.271 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.885 -4.640 -3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.545 -4.974 -2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.902 -6.819 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 102 63.206 -6.384 -1.610 1.00 0.00 H new ATOM 0 HD2 ARG A 102 63.106 -6.980 -3.973 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.838 -7.237 -4.029 1.00 0.00 H new ATOM 0 HE ARG A 102 63.793 -8.919 -1.973 1.00 0.00 H new ATOM 0 HH11 ARG A 102 63.506 -8.598 -5.478 1.00 0.00 H new ATOM 0 HH12 ARG A 102 63.281 -10.332 -5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 102 63.537 -11.159 -2.317 1.00 0.00 H new ATOM 0 HH22 ARG A 102 63.297 -11.778 -3.954 1.00 0.00 H new ATOM 417 N CYS A 103 66.282 -2.540 -1.877 1.00 0.00 N ATOM 418 CA CYS A 103 66.990 -1.429 -2.377 1.00 0.00 C ATOM 419 C CYS A 103 66.573 -1.162 -3.862 1.00 0.00 C ATOM 420 O CYS A 103 66.318 -2.101 -4.605 1.00 0.00 O ATOM 421 CB CYS A 103 68.448 -1.755 -2.327 1.00 0.00 C ATOM 422 SG CYS A 103 69.462 -0.281 -2.151 1.00 0.00 S ATOM 0 H CYS A 103 66.887 -3.285 -1.532 1.00 0.00 H new ATOM 0 HA CYS A 103 66.771 -0.542 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.640 -2.429 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.733 -2.284 -3.236 1.00 0.00 H new ATOM 0 HG CYS A 103 70.416 -0.510 -1.299 1.00 0.00 H new ATOM 427 N ILE A 104 66.553 0.076 -4.288 1.00 0.00 N ATOM 428 CA ILE A 104 66.082 0.417 -5.631 1.00 0.00 C ATOM 429 C ILE A 104 67.147 0.191 -6.667 1.00 0.00 C ATOM 430 O ILE A 104 66.899 -0.188 -7.804 1.00 0.00 O ATOM 431 CB ILE A 104 65.560 1.892 -5.679 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.717 2.128 -6.901 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.689 2.898 -5.671 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.763 3.230 -6.707 1.00 0.00 C ATOM 0 H ILE A 104 66.856 0.875 -3.731 1.00 0.00 H new ATOM 0 HA ILE A 104 65.252 -0.249 -5.866 1.00 0.00 H new ATOM 0 HB ILE A 104 64.959 2.031 -4.780 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.363 2.353 -7.749 1.00 0.00 H new ATOM 0 HG13 ILE A 104 64.173 1.216 -7.148 1.00 0.00 H new ATOM 0 HG21 ILE A 104 66.278 3.907 -5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.278 2.777 -4.762 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.327 2.736 -6.540 1.00 0.00 H new ATOM 0 HD11 ILE A 104 63.175 3.366 -7.614 1.00 0.00 H new ATOM 0 HD12 ILE A 104 63.099 2.994 -5.876 1.00 0.00 H new ATOM 0 HD13 ILE A 104 64.308 4.148 -6.487 1.00 0.00 H new ATOM 446 N ASN A 105 68.319 0.376 -6.225 1.00 0.00 N ATOM 447 CA ASN A 105 69.505 0.337 -7.017 1.00 0.00 C ATOM 448 C ASN A 105 70.276 -0.910 -6.817 1.00 0.00 C ATOM 449 O ASN A 105 71.133 -1.229 -7.633 1.00 0.00 O ATOM 450 CB ASN A 105 70.374 1.559 -6.731 1.00 0.00 C ATOM 451 CG ASN A 105 70.194 2.107 -5.390 1.00 0.00 C ATOM 452 OD1 ASN A 105 70.180 3.306 -5.178 1.00 0.00 O ATOM 453 ND2 ASN A 105 70.160 1.248 -4.466 1.00 0.00 N ATOM 0 H ASN A 105 68.506 0.572 -5.242 1.00 0.00 H new ATOM 0 HA ASN A 105 69.197 0.355 -8.062 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.421 1.288 -6.866 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.148 2.334 -7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 105 70.119 1.548 -3.492 1.00 0.00 H new ATOM 0 HD22 ASN A 105 70.174 0.254 -4.693 1.00 0.00 H new ATOM 460 N CYS A 106 70.024 -1.623 -5.730 1.00 0.00 N ATOM 461 CA CYS A 106 70.709 -2.881 -5.620 1.00 0.00 C ATOM 462 C CYS A 106 69.780 -4.073 -5.560 1.00 0.00 C ATOM 463 O CYS A 106 70.197 -5.194 -5.809 1.00 0.00 O ATOM 464 CB CYS A 106 71.902 -2.953 -4.616 1.00 0.00 C ATOM 465 SG CYS A 106 71.555 -3.018 -2.822 1.00 0.00 S ATOM 0 H CYS A 106 69.396 -1.370 -4.967 1.00 0.00 H new ATOM 0 HA CYS A 106 71.225 -2.946 -6.578 1.00 0.00 H new ATOM 0 HB2 CYS A 106 72.491 -3.835 -4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 106 72.536 -2.085 -4.796 1.00 0.00 H new ATOM 0 HG CYS A 106 70.924 -1.940 -2.463 1.00 0.00 H new ATOM 470 N GLN A 107 68.502 -3.813 -5.247 1.00 0.00 N ATOM 471 CA GLN A 107 67.465 -4.821 -5.163 1.00 0.00 C ATOM 472 C GLN A 107 67.664 -5.805 -4.051 1.00 0.00 C ATOM 473 O GLN A 107 67.018 -6.851 -3.980 1.00 0.00 O ATOM 474 CB GLN A 107 67.201 -5.452 -6.473 1.00 0.00 C ATOM 475 CG GLN A 107 66.440 -4.520 -7.363 1.00 0.00 C ATOM 476 CD GLN A 107 67.236 -4.087 -8.550 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.199 -4.718 -9.591 1.00 0.00 O ATOM 478 NE2 GLN A 107 67.946 -2.999 -8.402 1.00 0.00 N ATOM 0 H GLN A 107 68.166 -2.872 -5.043 1.00 0.00 H new ATOM 0 HA GLN A 107 66.552 -4.293 -4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 107 68.143 -5.727 -6.947 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.634 -6.372 -6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.527 -5.010 -7.701 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.138 -3.642 -6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 107 67.944 -2.506 -7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 107 68.502 -2.643 -9.180 1.00 0.00 H new ATOM 487 N LYS A 108 68.515 -5.427 -3.165 1.00 0.00 N ATOM 488 CA LYS A 108 68.766 -6.119 -1.958 1.00 0.00 C ATOM 489 C LYS A 108 67.659 -5.818 -1.000 1.00 0.00 C ATOM 490 O LYS A 108 67.353 -4.670 -0.773 1.00 0.00 O ATOM 491 CB LYS A 108 70.014 -5.576 -1.381 1.00 0.00 C ATOM 492 CG LYS A 108 70.278 -6.087 -0.017 1.00 0.00 C ATOM 493 CD LYS A 108 71.138 -5.172 0.768 1.00 0.00 C ATOM 494 CE LYS A 108 70.312 -4.085 1.402 1.00 0.00 C ATOM 495 NZ LYS A 108 71.146 -3.314 2.331 1.00 0.00 N ATOM 0 H LYS A 108 69.081 -4.585 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 108 68.841 -7.191 -2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.852 -5.832 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.954 -4.488 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.332 -6.230 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.756 -7.064 -0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.666 -5.732 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.895 -4.730 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.904 -3.429 0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.465 -4.520 1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.537 -2.780 2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 71.750 -3.962 2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.743 -2.653 1.795 1.00 0.00 H new ATOM 509 N PRO A 109 67.061 -6.819 -0.429 1.00 0.00 N ATOM 510 CA PRO A 109 66.010 -6.620 0.522 1.00 0.00 C ATOM 511 C PRO A 109 66.501 -5.943 1.808 1.00 0.00 C ATOM 512 O PRO A 109 67.357 -6.463 2.512 1.00 0.00 O ATOM 513 CB PRO A 109 65.438 -8.002 0.780 1.00 0.00 C ATOM 514 CG PRO A 109 66.232 -8.953 -0.065 1.00 0.00 C ATOM 515 CD PRO A 109 67.362 -8.221 -0.670 1.00 0.00 C ATOM 0 HA PRO A 109 65.251 -5.939 0.137 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.515 -8.263 1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.381 -8.040 0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.600 -9.780 0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.601 -9.384 -0.843 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.310 -8.507 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.445 -8.431 -1.736 1.00 0.00 H new ATOM 523 N LEU A 110 65.948 -4.783 2.080 1.00 0.00 N ATOM 524 CA LEU A 110 66.338 -3.958 3.210 1.00 0.00 C ATOM 525 C LEU A 110 65.675 -4.475 4.421 1.00 0.00 C ATOM 526 O LEU A 110 64.481 -4.768 4.422 1.00 0.00 O ATOM 527 CB LEU A 110 65.933 -2.498 2.990 1.00 0.00 C ATOM 528 CG LEU A 110 66.173 -1.905 1.624 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.930 -0.420 1.670 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.566 -2.179 1.196 1.00 0.00 C ATOM 0 H LEU A 110 65.202 -4.376 1.516 1.00 0.00 H new ATOM 0 HA LEU A 110 67.422 -3.997 3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.870 -2.407 3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.466 -1.888 3.719 1.00 0.00 H new ATOM 0 HG LEU A 110 65.488 -2.357 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.104 0.008 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.900 -0.229 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.610 0.038 2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.735 -1.749 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.260 -1.734 1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.729 -3.256 1.155 1.00 0.00 H new ATOM 542 N SER A 111 66.437 -4.632 5.421 1.00 0.00 N ATOM 543 CA SER A 111 65.956 -5.097 6.675 1.00 0.00 C ATOM 544 C SER A 111 65.489 -3.861 7.467 1.00 0.00 C ATOM 545 O SER A 111 65.637 -2.730 6.945 1.00 0.00 O ATOM 546 CB SER A 111 67.094 -5.876 7.350 1.00 0.00 C ATOM 547 OG SER A 111 67.547 -6.908 6.484 1.00 0.00 O ATOM 0 H SER A 111 67.439 -4.440 5.404 1.00 0.00 H new ATOM 0 HA SER A 111 65.108 -5.777 6.597 1.00 0.00 H new ATOM 0 HB2 SER A 111 67.917 -5.202 7.590 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.747 -6.303 8.291 1.00 0.00 H new ATOM 0 HG SER A 111 68.274 -7.402 6.917 1.00 0.00 H new ATOM 553 N PRO A 112 64.864 -4.010 8.680 1.00 0.00 N ATOM 554 CA PRO A 112 64.403 -2.863 9.500 1.00 0.00 C ATOM 555 C PRO A 112 65.432 -1.733 9.593 1.00 0.00 C ATOM 556 O PRO A 112 65.062 -0.578 9.635 1.00 0.00 O ATOM 557 CB PRO A 112 64.144 -3.492 10.859 1.00 0.00 C ATOM 558 CG PRO A 112 63.659 -4.851 10.511 1.00 0.00 C ATOM 559 CD PRO A 112 64.507 -5.296 9.343 1.00 0.00 C ATOM 0 HA PRO A 112 63.528 -2.379 9.067 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.049 -3.529 11.465 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.402 -2.932 11.428 1.00 0.00 H new ATOM 0 HG2 PRO A 112 63.764 -5.533 11.355 1.00 0.00 H new ATOM 0 HG3 PRO A 112 62.602 -4.834 10.245 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.392 -5.840 9.671 1.00 0.00 H new ATOM 0 HD3 PRO A 112 63.957 -5.957 8.673 1.00 0.00 H new ATOM 567 N GLU A 113 66.710 -2.093 9.549 1.00 0.00 N ATOM 568 CA GLU A 113 67.824 -1.145 9.533 1.00 0.00 C ATOM 569 C GLU A 113 67.647 -0.057 8.455 1.00 0.00 C ATOM 570 O GLU A 113 67.710 1.137 8.748 1.00 0.00 O ATOM 571 CB GLU A 113 69.157 -1.904 9.316 1.00 0.00 C ATOM 572 CG GLU A 113 69.139 -2.886 8.135 1.00 0.00 C ATOM 573 CD GLU A 113 70.433 -3.641 7.963 1.00 0.00 C ATOM 574 OE1 GLU A 113 70.589 -4.722 8.566 1.00 0.00 O ATOM 575 OE2 GLU A 113 71.317 -3.185 7.221 1.00 0.00 O ATOM 0 H GLU A 113 67.009 -3.068 9.523 1.00 0.00 H new ATOM 0 HA GLU A 113 67.843 -0.641 10.499 1.00 0.00 H new ATOM 0 HB2 GLU A 113 69.954 -1.177 9.157 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.402 -2.452 10.226 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.327 -3.599 8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 113 68.923 -2.337 7.219 1.00 0.00 H new ATOM 582 N GLU A 114 67.380 -0.466 7.231 1.00 0.00 N ATOM 583 CA GLU A 114 67.294 0.451 6.132 1.00 0.00 C ATOM 584 C GLU A 114 65.875 0.904 5.883 1.00 0.00 C ATOM 585 O GLU A 114 65.629 1.944 5.299 1.00 0.00 O ATOM 586 CB GLU A 114 67.954 -0.211 4.993 1.00 0.00 C ATOM 587 CG GLU A 114 69.409 -0.356 5.300 1.00 0.00 C ATOM 588 CD GLU A 114 70.102 -1.393 4.522 1.00 0.00 C ATOM 589 OE1 GLU A 114 69.538 -2.496 4.308 1.00 0.00 O ATOM 590 OE2 GLU A 114 71.246 -1.153 4.119 1.00 0.00 O ATOM 0 H GLU A 114 67.218 -1.441 6.979 1.00 0.00 H new ATOM 0 HA GLU A 114 67.808 1.390 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 114 67.507 -1.189 4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.816 0.375 4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.901 0.601 5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.522 -0.581 6.361 1.00 0.00 H new ATOM 597 N LYS A 115 64.956 0.144 6.390 1.00 0.00 N ATOM 598 CA LYS A 115 63.554 0.516 6.417 1.00 0.00 C ATOM 599 C LYS A 115 63.370 1.703 7.328 1.00 0.00 C ATOM 600 O LYS A 115 62.672 2.642 7.007 1.00 0.00 O ATOM 601 CB LYS A 115 62.777 -0.666 6.930 1.00 0.00 C ATOM 602 CG LYS A 115 62.567 -1.732 5.876 1.00 0.00 C ATOM 603 CD LYS A 115 61.985 -3.049 6.399 1.00 0.00 C ATOM 604 CE LYS A 115 61.679 -3.929 5.220 1.00 0.00 C ATOM 605 NZ LYS A 115 61.413 -5.344 5.545 1.00 0.00 N ATOM 0 H LYS A 115 65.149 -0.767 6.806 1.00 0.00 H new ATOM 0 HA LYS A 115 63.202 0.789 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.304 -1.100 7.780 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.808 -0.327 7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.902 -1.337 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.523 -1.940 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.694 -3.540 7.065 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.081 -2.861 6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.812 -3.523 4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.518 -3.884 4.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.531 -5.925 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.080 -5.664 6.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.440 -5.442 5.898 1.00 0.00 H new ATOM 619 N GLN A 116 64.059 1.672 8.445 1.00 0.00 N ATOM 620 CA GLN A 116 64.043 2.737 9.438 1.00 0.00 C ATOM 621 C GLN A 116 64.684 3.982 8.911 1.00 0.00 C ATOM 622 O GLN A 116 64.469 5.055 9.407 1.00 0.00 O ATOM 623 CB GLN A 116 64.696 2.251 10.715 1.00 0.00 C ATOM 624 CG GLN A 116 63.732 1.822 11.855 1.00 0.00 C ATOM 625 CD GLN A 116 62.663 0.747 11.533 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.272 -0.024 12.409 1.00 0.00 O ATOM 627 NE2 GLN A 116 62.172 0.700 10.328 1.00 0.00 N ATOM 0 H GLN A 116 64.662 0.890 8.700 1.00 0.00 H new ATOM 0 HA GLN A 116 63.009 2.998 9.665 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.338 1.404 10.471 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.343 3.043 11.092 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.337 1.455 12.684 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.214 2.714 12.209 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.508 1.347 9.615 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.451 0.016 10.097 1.00 0.00 H new ATOM 636 N ARG A 117 65.393 3.835 7.851 1.00 0.00 N ATOM 637 CA ARG A 117 65.982 4.996 7.183 1.00 0.00 C ATOM 638 C ARG A 117 64.845 5.761 6.528 1.00 0.00 C ATOM 639 O ARG A 117 64.796 6.985 6.544 1.00 0.00 O ATOM 640 CB ARG A 117 66.975 4.572 6.081 1.00 0.00 C ATOM 641 CG ARG A 117 67.617 5.742 5.366 1.00 0.00 C ATOM 642 CD ARG A 117 68.849 5.328 4.621 1.00 0.00 C ATOM 643 NE ARG A 117 69.859 4.815 5.562 1.00 0.00 N ATOM 644 CZ ARG A 117 71.104 5.274 5.719 1.00 0.00 C ATOM 645 NH1 ARG A 117 71.633 6.125 4.849 1.00 0.00 N ATOM 646 NH2 ARG A 117 71.834 4.835 6.730 1.00 0.00 N ATOM 0 H ARG A 117 65.593 2.938 7.410 1.00 0.00 H new ATOM 0 HA ARG A 117 66.522 5.596 7.916 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.756 3.954 6.524 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.454 3.952 5.352 1.00 0.00 H new ATOM 0 HG2 ARG A 117 66.901 6.181 4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 117 67.872 6.515 6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 117 68.600 4.561 3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 117 69.252 6.177 4.069 1.00 0.00 H new ATOM 0 HE ARG A 117 69.580 4.031 6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 117 71.088 6.438 4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 117 72.585 6.466 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 117 71.446 4.152 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 117 72.786 5.179 6.859 1.00 0.00 H new ATOM 660 N HIS A 118 63.920 5.016 5.995 1.00 0.00 N ATOM 661 CA HIS A 118 62.805 5.563 5.286 1.00 0.00 C ATOM 662 C HIS A 118 61.676 5.915 6.240 1.00 0.00 C ATOM 663 O HIS A 118 60.765 6.664 5.900 1.00 0.00 O ATOM 664 CB HIS A 118 62.326 4.579 4.237 1.00 0.00 C ATOM 665 CG HIS A 118 63.430 4.164 3.232 1.00 0.00 C ATOM 666 ND1 HIS A 118 64.239 5.051 2.547 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.861 2.952 2.850 1.00 0.00 C ATOM 668 CE1 HIS A 118 65.096 4.361 1.811 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.911 3.085 1.949 1.00 0.00 N ATOM 0 H HIS A 118 63.921 3.997 6.043 1.00 0.00 H new ATOM 0 HA HIS A 118 63.125 6.480 4.791 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.944 3.687 4.734 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.494 5.020 3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.453 2.012 3.192 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.851 4.803 1.178 1.00 0.00 H new ATOM 0 HE2 HIS A 118 65.429 2.335 1.491 1.00 0.00 H new ATOM 677 N LEU A 119 61.745 5.371 7.433 1.00 0.00 N ATOM 678 CA LEU A 119 60.730 5.610 8.446 1.00 0.00 C ATOM 679 C LEU A 119 61.130 6.727 9.357 1.00 0.00 C ATOM 680 O LEU A 119 60.505 7.764 9.357 1.00 0.00 O ATOM 681 CB LEU A 119 60.452 4.365 9.266 1.00 0.00 C ATOM 682 CG LEU A 119 60.126 3.109 8.479 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.522 2.051 9.367 1.00 0.00 C ATOM 684 CD2 LEU A 119 59.219 3.417 7.336 1.00 0.00 C ATOM 0 H LEU A 119 62.499 4.753 7.732 1.00 0.00 H new ATOM 0 HA LEU A 119 59.818 5.888 7.918 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.323 4.163 9.890 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.620 4.575 9.938 1.00 0.00 H new ATOM 0 HG LEU A 119 61.061 2.718 8.077 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.299 1.163 8.775 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.227 1.793 10.157 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.602 2.431 9.812 1.00 0.00 H new ATOM 0 HD21 LEU A 119 59.000 2.501 6.788 1.00 0.00 H new ATOM 0 HD22 LEU A 119 58.290 3.844 7.714 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.703 4.132 6.670 1.00 0.00 H new ATOM 696 N ASP A 120 62.190 6.506 10.117 1.00 0.00 N ATOM 697 CA ASP A 120 62.744 7.527 11.039 1.00 0.00 C ATOM 698 C ASP A 120 63.012 8.822 10.336 1.00 0.00 C ATOM 699 O ASP A 120 62.523 9.894 10.732 1.00 0.00 O ATOM 700 CB ASP A 120 64.074 7.076 11.626 1.00 0.00 C ATOM 701 CG ASP A 120 63.959 6.110 12.775 1.00 0.00 C ATOM 702 OD1 ASP A 120 63.883 6.552 13.940 1.00 0.00 O ATOM 703 OD2 ASP A 120 63.972 4.899 12.555 1.00 0.00 O ATOM 0 H ASP A 120 62.700 5.623 10.124 1.00 0.00 H new ATOM 0 HA ASP A 120 61.994 7.660 11.818 1.00 0.00 H new ATOM 0 HB2 ASP A 120 64.665 6.612 10.837 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.624 7.955 11.962 1.00 0.00 H new ATOM 708 N LYS A 121 63.780 8.716 9.278 1.00 0.00 N ATOM 709 CA LYS A 121 64.222 9.866 8.526 1.00 0.00 C ATOM 710 C LYS A 121 63.254 10.198 7.428 1.00 0.00 C ATOM 711 O LYS A 121 63.481 11.106 6.638 1.00 0.00 O ATOM 712 CB LYS A 121 65.621 9.620 8.009 1.00 0.00 C ATOM 713 CG LYS A 121 66.571 9.325 9.161 1.00 0.00 C ATOM 714 CD LYS A 121 68.027 9.211 8.779 1.00 0.00 C ATOM 715 CE LYS A 121 68.292 8.207 7.708 1.00 0.00 C ATOM 716 NZ LYS A 121 69.740 8.060 7.492 1.00 0.00 N ATOM 0 H LYS A 121 64.117 7.825 8.913 1.00 0.00 H new ATOM 0 HA LYS A 121 64.252 10.738 9.179 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.615 8.783 7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 121 65.970 10.493 7.457 1.00 0.00 H new ATOM 0 HG2 LYS A 121 66.468 10.113 9.907 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.262 8.394 9.636 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.383 10.186 8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.605 8.946 9.664 1.00 0.00 H new ATOM 0 HE2 LYS A 121 67.860 7.246 7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 121 67.809 8.518 6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.908 7.521 6.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 70.176 9.001 7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 70.162 7.555 8.297 1.00 0.00 H new ATOM 730 N LYS A 122 62.184 9.424 7.397 1.00 0.00 N ATOM 731 CA LYS A 122 61.030 9.624 6.541 1.00 0.00 C ATOM 732 C LYS A 122 61.405 9.880 5.075 1.00 0.00 C ATOM 733 O LYS A 122 60.899 10.794 4.446 1.00 0.00 O ATOM 734 CB LYS A 122 60.198 10.766 7.094 1.00 0.00 C ATOM 735 CG LYS A 122 59.878 10.647 8.557 1.00 0.00 C ATOM 736 CD LYS A 122 59.053 11.807 9.053 1.00 0.00 C ATOM 737 CE LYS A 122 58.725 11.637 10.523 1.00 0.00 C ATOM 738 NZ LYS A 122 59.947 11.539 11.357 1.00 0.00 N ATOM 0 H LYS A 122 62.092 8.603 7.995 1.00 0.00 H new ATOM 0 HA LYS A 122 60.450 8.701 6.542 1.00 0.00 H new ATOM 0 HB2 LYS A 122 60.730 11.702 6.926 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.265 10.825 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.339 9.717 8.735 1.00 0.00 H new ATOM 0 HG3 LYS A 122 60.805 10.592 9.127 1.00 0.00 H new ATOM 0 HD2 LYS A 122 59.598 12.739 8.902 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.132 11.879 8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 122 58.123 12.481 10.860 1.00 0.00 H new ATOM 0 HE3 LYS A 122 58.121 10.740 10.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 59.695 11.662 12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 60.385 10.605 11.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 60.620 12.281 11.076 1.00 0.00 H new ATOM 752 N GLN A 123 62.324 9.101 4.562 1.00 0.00 N ATOM 753 CA GLN A 123 62.697 9.184 3.145 1.00 0.00 C ATOM 754 C GLN A 123 61.489 8.925 2.224 1.00 0.00 C ATOM 755 O GLN A 123 60.486 8.289 2.615 1.00 0.00 O ATOM 756 CB GLN A 123 63.717 8.135 2.801 1.00 0.00 C ATOM 757 CG GLN A 123 64.978 8.108 3.642 1.00 0.00 C ATOM 758 CD GLN A 123 65.878 9.287 3.449 1.00 0.00 C ATOM 759 OE1 GLN A 123 65.920 9.888 2.387 1.00 0.00 O ATOM 760 NE2 GLN A 123 66.618 9.604 4.467 1.00 0.00 N ATOM 0 H GLN A 123 62.836 8.397 5.093 1.00 0.00 H new ATOM 0 HA GLN A 123 63.089 10.190 2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 123 63.238 7.158 2.874 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.006 8.271 1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 123 64.697 8.050 4.694 1.00 0.00 H new ATOM 0 HG3 GLN A 123 65.535 7.200 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 123 66.547 9.072 5.334 1.00 0.00 H new ATOM 0 HE22 GLN A 123 67.270 10.385 4.400 1.00 0.00 H new ATOM 769 N ARG A 124 61.634 9.369 1.012 1.00 0.00 N ATOM 770 CA ARG A 124 60.655 9.217 -0.025 1.00 0.00 C ATOM 771 C ARG A 124 61.136 8.101 -0.976 1.00 0.00 C ATOM 772 O ARG A 124 62.117 8.279 -1.679 1.00 0.00 O ATOM 773 CB ARG A 124 60.578 10.556 -0.773 1.00 0.00 C ATOM 774 CG ARG A 124 59.608 10.653 -1.935 1.00 0.00 C ATOM 775 CD ARG A 124 58.157 10.727 -1.500 1.00 0.00 C ATOM 776 NE ARG A 124 57.295 11.043 -2.649 1.00 0.00 N ATOM 777 CZ ARG A 124 55.956 11.156 -2.631 1.00 0.00 C ATOM 778 NH1 ARG A 124 55.281 11.049 -1.490 1.00 0.00 N ATOM 779 NH2 ARG A 124 55.303 11.412 -3.759 1.00 0.00 N ATOM 0 H ARG A 124 62.470 9.867 0.705 1.00 0.00 H new ATOM 0 HA ARG A 124 59.674 8.952 0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 124 60.317 11.330 -0.051 1.00 0.00 H new ATOM 0 HB3 ARG A 124 61.575 10.791 -1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 124 59.848 11.536 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 124 59.742 9.788 -2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 124 57.854 9.777 -1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 124 58.040 11.488 -0.729 1.00 0.00 H new ATOM 0 HE ARG A 124 57.758 11.191 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 124 55.780 10.879 -0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 124 54.265 11.137 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 124 55.818 11.522 -4.633 1.00 0.00 H new ATOM 0 HH22 ARG A 124 54.287 11.499 -3.752 1.00 0.00 H new ATOM 793 N PHE A 125 60.499 6.954 -0.927 1.00 0.00 N ATOM 794 CA PHE A 125 60.821 5.815 -1.822 1.00 0.00 C ATOM 795 C PHE A 125 59.615 5.537 -2.708 1.00 0.00 C ATOM 796 O PHE A 125 58.691 6.349 -2.751 1.00 0.00 O ATOM 797 CB PHE A 125 61.217 4.510 -1.022 1.00 0.00 C ATOM 798 CG PHE A 125 60.265 4.105 0.080 1.00 0.00 C ATOM 799 CD1 PHE A 125 58.950 4.491 0.046 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.691 3.384 1.175 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.101 4.166 1.015 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.800 3.072 2.171 1.00 0.00 C ATOM 803 CZ PHE A 125 58.522 3.455 2.071 1.00 0.00 C ATOM 0 H PHE A 125 59.740 6.762 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 125 61.687 6.090 -2.424 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.300 3.684 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.206 4.658 -0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.595 5.075 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.721 3.066 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 125 57.068 4.476 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 125 60.131 2.517 3.036 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.822 3.189 2.849 1.00 0.00 H new ATOM 813 N HIS A 126 59.595 4.401 -3.355 1.00 0.00 N ATOM 814 CA HIS A 126 58.480 4.025 -4.162 1.00 0.00 C ATOM 815 C HIS A 126 57.736 2.870 -3.457 1.00 0.00 C ATOM 816 O HIS A 126 58.348 2.118 -2.748 1.00 0.00 O ATOM 817 CB HIS A 126 58.970 3.615 -5.550 1.00 0.00 C ATOM 818 CG HIS A 126 57.880 3.591 -6.559 1.00 0.00 C ATOM 819 ND1 HIS A 126 57.827 4.411 -7.653 1.00 0.00 N ATOM 820 CD2 HIS A 126 56.782 2.831 -6.605 1.00 0.00 C ATOM 821 CE1 HIS A 126 56.714 4.128 -8.321 1.00 0.00 C ATOM 822 NE2 HIS A 126 56.036 3.164 -7.726 1.00 0.00 N ATOM 0 H HIS A 126 60.352 3.717 -3.333 1.00 0.00 H new ATOM 0 HA HIS A 126 57.791 4.861 -4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.746 4.307 -5.876 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.428 2.627 -5.492 1.00 0.00 H new ATOM 0 HD2 HIS A 126 56.516 2.075 -5.881 1.00 0.00 H new ATOM 0 HE1 HIS A 126 56.405 4.621 -9.231 1.00 0.00 H new ATOM 0 HE2 HIS A 126 55.153 2.752 -8.026 1.00 0.00 H new ATOM 830 N ASN A 127 56.414 2.807 -3.610 1.00 0.00 N ATOM 831 CA ASN A 127 55.523 1.745 -3.044 1.00 0.00 C ATOM 832 C ASN A 127 55.068 0.852 -4.147 1.00 0.00 C ATOM 833 O ASN A 127 54.485 1.324 -5.100 1.00 0.00 O ATOM 834 CB ASN A 127 54.258 2.363 -2.423 1.00 0.00 C ATOM 835 CG ASN A 127 54.502 3.094 -1.147 1.00 0.00 C ATOM 836 OD1 ASN A 127 53.614 3.237 -0.331 1.00 0.00 O ATOM 837 ND2 ASN A 127 55.703 3.512 -0.945 1.00 0.00 N ATOM 0 H ASN A 127 55.899 3.506 -4.145 1.00 0.00 H new ATOM 0 HA ASN A 127 56.088 1.202 -2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.811 3.049 -3.142 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.531 1.571 -2.243 1.00 0.00 H new ATOM 0 HD21 ASN A 127 55.939 3.984 -0.072 1.00 0.00 H new ATOM 0 HD22 ASN A 127 56.419 3.371 -1.658 1.00 0.00 H new ATOM 844 N ILE A 128 55.326 -0.428 -4.043 1.00 0.00 N ATOM 845 CA ILE A 128 54.982 -1.338 -5.090 1.00 0.00 C ATOM 846 C ILE A 128 54.029 -2.396 -4.532 1.00 0.00 C ATOM 847 O ILE A 128 53.996 -2.616 -3.330 1.00 0.00 O ATOM 848 CB ILE A 128 56.274 -1.990 -5.720 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.191 -0.906 -6.317 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.898 -2.980 -6.797 1.00 0.00 C ATOM 851 CD1 ILE A 128 57.988 -0.075 -5.361 1.00 0.00 C ATOM 0 H ILE A 128 55.776 -0.859 -3.235 1.00 0.00 H new ATOM 0 HA ILE A 128 54.480 -0.799 -5.894 1.00 0.00 H new ATOM 0 HB ILE A 128 56.808 -2.512 -4.926 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.886 -1.392 -7.001 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.574 -0.234 -6.914 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.802 -3.419 -7.219 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.279 -3.767 -6.367 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.341 -2.469 -7.583 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.587 0.646 -5.917 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.313 0.456 -4.690 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.645 -0.720 -4.778 1.00 0.00 H new ATOM 863 N ARG A 129 53.248 -3.009 -5.368 1.00 0.00 N ATOM 864 CA ARG A 129 52.290 -3.973 -4.921 1.00 0.00 C ATOM 865 C ARG A 129 52.994 -5.248 -4.451 1.00 0.00 C ATOM 866 O ARG A 129 53.520 -6.033 -5.266 1.00 0.00 O ATOM 867 CB ARG A 129 51.312 -4.278 -6.036 1.00 0.00 C ATOM 868 CG ARG A 129 49.987 -4.834 -5.571 1.00 0.00 C ATOM 869 CD ARG A 129 49.275 -3.819 -4.696 1.00 0.00 C ATOM 870 NE ARG A 129 47.890 -4.205 -4.394 1.00 0.00 N ATOM 871 CZ ARG A 129 47.070 -3.562 -3.536 1.00 0.00 C ATOM 872 NH1 ARG A 129 47.485 -2.473 -2.900 1.00 0.00 N ATOM 873 NH2 ARG A 129 45.837 -4.015 -3.315 1.00 0.00 N ATOM 0 H ARG A 129 53.256 -2.856 -6.376 1.00 0.00 H new ATOM 0 HA ARG A 129 51.739 -3.562 -4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 129 51.130 -3.365 -6.603 1.00 0.00 H new ATOM 0 HB3 ARG A 129 51.771 -4.991 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.366 -5.083 -6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 129 50.146 -5.758 -5.015 1.00 0.00 H new ATOM 0 HD2 ARG A 129 49.826 -3.699 -3.763 1.00 0.00 H new ATOM 0 HD3 ARG A 129 49.277 -2.850 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 129 47.518 -5.026 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 129 48.428 -2.118 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 129 46.861 -1.991 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 129 45.508 -4.852 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 129 45.222 -3.525 -2.665 1.00 0.00 H new ATOM 887 N GLY A 130 53.085 -5.387 -3.152 1.00 0.00 N ATOM 888 CA GLY A 130 53.645 -6.566 -2.548 1.00 0.00 C ATOM 889 C GLY A 130 55.044 -6.356 -2.030 1.00 0.00 C ATOM 890 O GLY A 130 55.492 -7.074 -1.139 1.00 0.00 O ATOM 0 H GLY A 130 52.772 -4.683 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 130 53.004 -6.886 -1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.652 -7.374 -3.280 1.00 0.00 H new ATOM 894 N ARG A 131 55.739 -5.395 -2.593 1.00 0.00 N ATOM 895 CA ARG A 131 57.117 -5.111 -2.222 1.00 0.00 C ATOM 896 C ARG A 131 57.395 -3.674 -2.496 1.00 0.00 C ATOM 897 O ARG A 131 56.536 -2.993 -2.965 1.00 0.00 O ATOM 898 CB ARG A 131 58.048 -5.921 -3.108 1.00 0.00 C ATOM 899 CG ARG A 131 57.945 -5.537 -4.581 1.00 0.00 C ATOM 900 CD ARG A 131 59.300 -5.216 -5.139 1.00 0.00 C ATOM 901 NE ARG A 131 59.273 -4.967 -6.594 1.00 0.00 N ATOM 902 CZ ARG A 131 60.300 -4.489 -7.315 1.00 0.00 C ATOM 903 NH1 ARG A 131 61.428 -4.118 -6.711 1.00 0.00 N ATOM 904 NH2 ARG A 131 60.183 -4.372 -8.635 1.00 0.00 N ATOM 0 H ARG A 131 55.370 -4.784 -3.322 1.00 0.00 H new ATOM 0 HA ARG A 131 57.269 -5.354 -1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 131 59.075 -5.781 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.818 -6.981 -2.996 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.498 -6.355 -5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 131 57.286 -4.676 -4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.698 -4.337 -4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.980 -6.041 -4.928 1.00 0.00 H new ATOM 0 HE ARG A 131 58.406 -5.174 -7.090 1.00 0.00 H new ATOM 0 HH11 ARG A 131 61.514 -4.197 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 131 62.206 -3.755 -7.262 1.00 0.00 H new ATOM 0 HH21 ARG A 131 59.315 -4.645 -9.096 1.00 0.00 H new ATOM 0 HH22 ARG A 131 60.961 -4.009 -9.186 1.00 0.00 H new ATOM 918 N TRP A 132 58.572 -3.190 -2.205 1.00 0.00 N ATOM 919 CA TRP A 132 58.936 -1.979 -2.828 1.00 0.00 C ATOM 920 C TRP A 132 60.394 -1.876 -3.225 1.00 0.00 C ATOM 921 O TRP A 132 61.120 -2.883 -3.222 1.00 0.00 O ATOM 922 CB TRP A 132 58.413 -0.754 -2.134 1.00 0.00 C ATOM 923 CG TRP A 132 58.800 -0.389 -0.796 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.988 -0.017 0.140 1.00 0.00 C ATOM 925 CD2 TRP A 132 60.130 -0.264 -0.269 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.689 0.350 1.228 1.00 0.00 N ATOM 927 CE2 TRP A 132 60.039 0.185 0.979 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.344 -0.512 -0.756 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.194 0.402 1.779 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.448 -0.324 -0.029 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.386 0.134 1.217 1.00 0.00 C ATOM 0 H TRP A 132 59.256 -3.602 -1.570 1.00 0.00 H new ATOM 0 HA TRP A 132 58.407 -2.015 -3.781 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.663 0.094 -2.771 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.326 -0.840 -2.130 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.911 -0.003 0.060 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.288 0.696 2.100 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.439 -0.876 -1.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.118 0.766 2.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.411 -0.549 -0.462 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.295 0.291 1.779 1.00 0.00 H new ATOM 942 N THR A 133 60.827 -0.647 -3.560 1.00 0.00 N ATOM 943 CA THR A 133 62.153 -0.377 -3.916 1.00 0.00 C ATOM 944 C THR A 133 62.539 1.024 -3.227 1.00 0.00 C ATOM 945 O THR A 133 61.829 2.046 -3.357 1.00 0.00 O ATOM 946 CB THR A 133 62.183 -0.371 -5.459 1.00 0.00 C ATOM 947 OG1 THR A 133 63.448 -0.357 -5.984 1.00 0.00 O ATOM 948 CG2 THR A 133 61.334 0.734 -6.017 1.00 0.00 C ATOM 0 H THR A 133 60.221 0.174 -3.578 1.00 0.00 H new ATOM 0 HA THR A 133 62.889 -1.106 -3.577 1.00 0.00 H new ATOM 0 HB THR A 133 61.750 -1.321 -5.772 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.448 -0.817 -6.849 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.376 0.711 -7.106 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.302 0.600 -5.691 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.706 1.694 -5.660 1.00 0.00 H new ATOM 956 N GLY A 134 63.586 0.975 -2.417 1.00 0.00 N ATOM 957 CA GLY A 134 64.066 2.071 -1.575 1.00 0.00 C ATOM 958 C GLY A 134 65.542 2.303 -1.787 1.00 0.00 C ATOM 959 O GLY A 134 65.987 2.274 -2.868 1.00 0.00 O ATOM 0 H GLY A 134 64.153 0.133 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.513 2.982 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.876 1.840 -0.527 1.00 0.00 H new ATOM 963 N ARG A 135 66.296 2.521 -0.764 1.00 0.00 N ATOM 964 CA ARG A 135 67.760 2.630 -0.894 1.00 0.00 C ATOM 965 C ARG A 135 68.364 2.198 0.378 1.00 0.00 C ATOM 966 O ARG A 135 68.117 2.825 1.419 1.00 0.00 O ATOM 967 CB ARG A 135 68.299 4.058 -1.177 1.00 0.00 C ATOM 968 CG ARG A 135 67.988 4.708 -2.509 1.00 0.00 C ATOM 969 CD ARG A 135 66.690 5.457 -2.474 1.00 0.00 C ATOM 970 NE ARG A 135 66.727 6.605 -1.558 1.00 0.00 N ATOM 971 CZ ARG A 135 65.704 7.432 -1.338 1.00 0.00 C ATOM 972 NH1 ARG A 135 64.573 7.296 -2.022 1.00 0.00 N ATOM 973 NH2 ARG A 135 65.838 8.422 -0.473 1.00 0.00 N ATOM 0 H ARG A 135 65.947 2.632 0.188 1.00 0.00 H new ATOM 0 HA ARG A 135 68.024 2.013 -1.753 1.00 0.00 H new ATOM 0 HB2 ARG A 135 67.920 4.714 -0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 135 69.383 4.028 -1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 135 68.794 5.391 -2.777 1.00 0.00 H new ATOM 0 HG3 ARG A 135 67.946 3.944 -3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 135 66.448 5.805 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 135 65.892 4.780 -2.171 1.00 0.00 H new ATOM 0 HE ARG A 135 67.596 6.782 -1.055 1.00 0.00 H new ATOM 0 HH11 ARG A 135 64.484 6.557 -2.719 1.00 0.00 H new ATOM 0 HH12 ARG A 135 63.794 7.931 -1.850 1.00 0.00 H new ATOM 0 HH21 ARG A 135 66.720 8.551 0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 135 65.059 9.058 -0.301 1.00 0.00 H new ATOM 987 N CYS A 136 69.126 1.131 0.341 1.00 0.00 N ATOM 988 CA CYS A 136 69.822 0.717 1.515 1.00 0.00 C ATOM 989 C CYS A 136 70.885 1.752 1.881 1.00 0.00 C ATOM 990 O CYS A 136 71.156 2.633 1.102 1.00 0.00 O ATOM 991 CB CYS A 136 70.462 -0.636 1.319 1.00 0.00 C ATOM 992 SG CYS A 136 72.006 -0.790 0.394 1.00 0.00 S ATOM 0 H CYS A 136 69.273 0.547 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 136 69.102 0.636 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.636 -1.057 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.726 -1.272 0.827 1.00 0.00 H new ATOM 0 HG CYS A 136 71.845 -1.633 -0.582 1.00 0.00 H new ATOM 997 N MET A 137 71.490 1.623 3.031 1.00 0.00 N ATOM 998 CA MET A 137 72.538 2.575 3.527 1.00 0.00 C ATOM 999 C MET A 137 73.573 2.924 2.490 1.00 0.00 C ATOM 1000 O MET A 137 73.919 4.086 2.324 1.00 0.00 O ATOM 1001 CB MET A 137 73.258 2.007 4.723 1.00 0.00 C ATOM 1002 CG MET A 137 72.371 1.648 5.853 1.00 0.00 C ATOM 1003 SD MET A 137 73.234 0.782 7.170 1.00 0.00 S ATOM 1004 CE MET A 137 73.665 -0.729 6.286 1.00 0.00 C ATOM 0 H MET A 137 71.293 0.861 3.680 1.00 0.00 H new ATOM 0 HA MET A 137 71.995 3.483 3.790 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.810 1.119 4.413 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.993 2.734 5.069 1.00 0.00 H new ATOM 0 HG2 MET A 137 71.919 2.554 6.256 1.00 0.00 H new ATOM 0 HG3 MET A 137 71.558 1.022 5.486 1.00 0.00 H new ATOM 0 HE1 MET A 137 73.245 -1.589 6.808 1.00 0.00 H new ATOM 0 HE2 MET A 137 73.261 -0.686 5.274 1.00 0.00 H new ATOM 0 HE3 MET A 137 74.750 -0.827 6.240 1.00 0.00 H new ATOM 1014 N SER A 138 74.051 1.959 1.823 1.00 0.00 N ATOM 1015 CA SER A 138 75.069 2.186 0.821 1.00 0.00 C ATOM 1016 C SER A 138 74.532 2.998 -0.369 1.00 0.00 C ATOM 1017 O SER A 138 75.184 3.927 -0.847 1.00 0.00 O ATOM 1018 CB SER A 138 75.655 0.857 0.370 1.00 0.00 C ATOM 1019 OG SER A 138 76.182 0.154 1.494 1.00 0.00 O ATOM 0 H SER A 138 73.768 0.985 1.934 1.00 0.00 H new ATOM 0 HA SER A 138 75.863 2.783 1.270 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.887 0.257 -0.118 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.441 1.027 -0.365 1.00 0.00 H new ATOM 0 HG SER A 138 76.557 -0.702 1.198 1.00 0.00 H new ATOM 1025 N CYS A 139 73.314 2.723 -0.751 1.00 0.00 N ATOM 1026 CA CYS A 139 72.742 3.254 -1.913 1.00 0.00 C ATOM 1027 C CYS A 139 71.923 4.527 -1.669 1.00 0.00 C ATOM 1028 O CYS A 139 71.663 5.316 -2.581 1.00 0.00 O ATOM 1029 CB CYS A 139 71.927 2.198 -2.469 1.00 0.00 C ATOM 1030 SG CYS A 139 72.807 0.677 -2.953 1.00 0.00 S ATOM 0 H CYS A 139 72.692 2.103 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 139 73.526 3.572 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 139 71.162 1.934 -1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 139 71.410 2.589 -3.345 1.00 0.00 H new ATOM 0 HG CYS A 139 72.764 -0.179 -1.976 1.00 0.00 H new