USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=28 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 -76:sc= -0.354! USER MOD Set 1.2: A 105 ASN :FLIP amide:sc= -0.514 F(o=-9.8!,f=-0.75) USER MOD Set 1.3: A 106 CYS SG : rot 68:sc= 0.475 USER MOD Set 1.4: A 108 LYS NZ :NH3+ -155:sc= -2.08! (180deg=-4.15!) USER MOD Set 1.5: A 136 CYS SG : rot -39:sc= 0.977 USER MOD Set 1.6: A 139 CYS SG : rot -154:sc= 0.742 USER MOD Set 2.1: A 81 TYR OH : rot -38:sc= 1.07 USER MOD Set 2.2: A 91 GLN :FLIP amide:sc= 0.948 F(o=-3.6,f=0.44) USER MOD Set 2.3: A 127 ASN :FLIP amide:sc= -1.58 F(o=-3.6!,f=0.44) USER MOD Set 3.1: A 87 THR OG1 : rot -44:sc= 0.158 USER MOD Set 3.2: A 90 GLN :FLIP amide:sc= -1.03 F(o=-1.8!,f=-0.87) USER MOD Single : A 82 SER OG : rot 16:sc= 1.24 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 107:sc= 0.0505 USER MOD Single : A 92 TYR OH : rot 60:sc= -1.35 USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 94 LYS NZ :NH3+ 156:sc= 1.05 (180deg=0.0837) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN : amide:sc= -0.354 X(o=-0.35,f=0) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 115 LYS NZ :NH3+ -171:sc= 1.15 (180deg=1.06) USER MOD Single : A 116 GLN :FLIP amide:sc= -1.49 F(o=-7.8!,f=-1.5) USER MOD Single : A 118 HIS : no HE2:sc= -1.25 K(o=-1.3,f=-4.7!) USER MOD Single : A 121 LYS NZ :NH3+ -171:sc= 0.905 (180deg=0.817) USER MOD Single : A 122 LYS NZ :NH3+ 177:sc= 0.796 (180deg=0.764) USER MOD Single : A 123 GLN :FLIP amide:sc= -0.304 F(o=-3.8!,f=-0.3) USER MOD Single : A 126 HIS :FLIP no HD1:sc= -0.288 F(o=-1.7,f=-0.29) USER MOD Single : A 133 THR OG1 : rot 73:sc= -5.94! USER MOD Single : A 137 MET CE :methyl -126:sc= -1.26 (180deg=-1.75!) USER MOD Single : A 138 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N TYR A 81 53.711 3.973 -6.348 1.00 0.00 N ATOM 49 CA TYR A 81 54.033 5.392 -6.391 1.00 0.00 C ATOM 50 C TYR A 81 55.084 5.677 -5.363 1.00 0.00 C ATOM 51 O TYR A 81 55.380 4.822 -4.546 1.00 0.00 O ATOM 52 CB TYR A 81 52.807 6.279 -6.160 1.00 0.00 C ATOM 53 CG TYR A 81 51.977 5.915 -4.956 1.00 0.00 C ATOM 54 CD1 TYR A 81 52.290 6.372 -3.669 1.00 0.00 C ATOM 55 CD2 TYR A 81 50.849 5.125 -5.114 1.00 0.00 C ATOM 56 CE1 TYR A 81 51.501 6.045 -2.611 1.00 0.00 C ATOM 57 CE2 TYR A 81 50.058 4.815 -4.071 1.00 0.00 C ATOM 58 CZ TYR A 81 50.382 5.278 -2.808 1.00 0.00 C ATOM 59 OH TYR A 81 49.567 5.011 -1.750 1.00 0.00 O ATOM 0 HA TYR A 81 54.402 5.628 -7.389 1.00 0.00 H new ATOM 0 HB2 TYR A 81 53.139 7.312 -6.055 1.00 0.00 H new ATOM 0 HB3 TYR A 81 52.174 6.236 -7.046 1.00 0.00 H new ATOM 0 HD1 TYR A 81 53.164 6.988 -3.516 1.00 0.00 H new ATOM 0 HD2 TYR A 81 50.600 4.750 -6.096 1.00 0.00 H new ATOM 0 HE1 TYR A 81 51.755 6.388 -1.619 1.00 0.00 H new ATOM 0 HE2 TYR A 81 49.176 4.209 -4.218 1.00 0.00 H new ATOM 0 HH TYR A 81 50.110 4.857 -0.949 1.00 0.00 H new ATOM 69 N SER A 82 55.627 6.848 -5.378 1.00 0.00 N ATOM 70 CA SER A 82 56.651 7.194 -4.446 1.00 0.00 C ATOM 71 C SER A 82 55.987 7.745 -3.176 1.00 0.00 C ATOM 72 O SER A 82 54.972 8.453 -3.261 1.00 0.00 O ATOM 73 CB SER A 82 57.596 8.228 -5.072 1.00 0.00 C ATOM 74 OG SER A 82 58.757 8.451 -4.275 1.00 0.00 O ATOM 0 H SER A 82 55.377 7.590 -6.032 1.00 0.00 H new ATOM 0 HA SER A 82 57.244 6.317 -4.186 1.00 0.00 H new ATOM 0 HB2 SER A 82 57.898 7.888 -6.063 1.00 0.00 H new ATOM 0 HB3 SER A 82 57.064 9.170 -5.206 1.00 0.00 H new ATOM 0 HG SER A 82 58.845 7.730 -3.617 1.00 0.00 H new ATOM 80 N LEU A 83 56.532 7.424 -2.017 1.00 0.00 N ATOM 81 CA LEU A 83 55.924 7.837 -0.768 1.00 0.00 C ATOM 82 C LEU A 83 56.973 7.922 0.342 1.00 0.00 C ATOM 83 O LEU A 83 58.108 7.440 0.186 1.00 0.00 O ATOM 84 CB LEU A 83 54.848 6.808 -0.359 1.00 0.00 C ATOM 85 CG LEU A 83 53.947 7.190 0.822 1.00 0.00 C ATOM 86 CD1 LEU A 83 52.936 8.258 0.466 1.00 0.00 C ATOM 87 CD2 LEU A 83 53.301 5.988 1.438 1.00 0.00 C ATOM 0 H LEU A 83 57.390 6.882 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 83 55.476 8.820 -0.909 1.00 0.00 H new ATOM 0 HB2 LEU A 83 54.213 6.617 -1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 83 55.348 5.870 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 83 54.598 7.630 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 83 52.327 8.488 1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 83 53.457 9.158 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 83 52.295 7.898 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 83 52.671 6.300 2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 83 52.690 5.480 0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 83 54.071 5.307 1.801 1.00 0.00 H new ATOM 99 N TYR A 84 56.591 8.565 1.428 1.00 0.00 N ATOM 100 CA TYR A 84 57.347 8.595 2.657 1.00 0.00 C ATOM 101 C TYR A 84 57.182 7.306 3.330 1.00 0.00 C ATOM 102 O TYR A 84 56.050 6.880 3.610 1.00 0.00 O ATOM 103 CB TYR A 84 56.856 9.713 3.551 1.00 0.00 C ATOM 104 CG TYR A 84 57.842 10.819 3.719 1.00 0.00 C ATOM 105 CD1 TYR A 84 58.522 11.332 2.636 1.00 0.00 C ATOM 106 CD2 TYR A 84 58.102 11.335 4.967 1.00 0.00 C ATOM 107 CE1 TYR A 84 59.450 12.339 2.797 1.00 0.00 C ATOM 108 CE2 TYR A 84 59.022 12.341 5.146 1.00 0.00 C ATOM 109 CZ TYR A 84 59.699 12.841 4.059 1.00 0.00 C ATOM 110 OH TYR A 84 60.634 13.849 4.229 1.00 0.00 O ATOM 0 H TYR A 84 55.721 9.095 1.477 1.00 0.00 H new ATOM 0 HA TYR A 84 58.400 8.773 2.439 1.00 0.00 H new ATOM 0 HB2 TYR A 84 55.933 10.120 3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 84 56.612 9.303 4.531 1.00 0.00 H new ATOM 0 HD1 TYR A 84 58.326 10.941 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 84 57.573 10.942 5.823 1.00 0.00 H new ATOM 0 HE1 TYR A 84 59.979 12.733 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 84 59.211 12.736 6.133 1.00 0.00 H new ATOM 0 HH TYR A 84 60.688 14.089 5.178 1.00 0.00 H new ATOM 120 N GLY A 85 58.305 6.681 3.592 1.00 0.00 N ATOM 121 CA GLY A 85 58.319 5.402 4.170 1.00 0.00 C ATOM 122 C GLY A 85 57.559 5.302 5.391 1.00 0.00 C ATOM 123 O GLY A 85 56.744 4.424 5.532 1.00 0.00 O ATOM 0 H GLY A 85 59.230 7.067 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 85 57.926 4.685 3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 85 59.351 5.117 4.372 1.00 0.00 H new ATOM 127 N THR A 86 57.815 6.233 6.231 1.00 0.00 N ATOM 128 CA THR A 86 57.250 6.366 7.570 1.00 0.00 C ATOM 129 C THR A 86 55.671 6.188 7.615 1.00 0.00 C ATOM 130 O THR A 86 55.087 6.008 8.690 1.00 0.00 O ATOM 131 CB THR A 86 57.671 7.752 8.155 1.00 0.00 C ATOM 132 OG1 THR A 86 57.365 7.859 9.551 1.00 0.00 O ATOM 133 CG2 THR A 86 56.984 8.872 7.407 1.00 0.00 C ATOM 0 H THR A 86 58.466 6.986 6.011 1.00 0.00 H new ATOM 0 HA THR A 86 57.649 5.555 8.180 1.00 0.00 H new ATOM 0 HB THR A 86 58.751 7.835 8.034 1.00 0.00 H new ATOM 0 HG1 THR A 86 58.193 7.805 10.072 1.00 0.00 H new ATOM 0 HG21 THR A 86 57.288 9.831 7.827 1.00 0.00 H new ATOM 0 HG22 THR A 86 57.264 8.832 6.354 1.00 0.00 H new ATOM 0 HG23 THR A 86 55.903 8.762 7.499 1.00 0.00 H new ATOM 141 N THR A 87 54.999 6.320 6.473 1.00 0.00 N ATOM 142 CA THR A 87 53.576 6.119 6.424 1.00 0.00 C ATOM 143 C THR A 87 53.149 4.687 5.985 1.00 0.00 C ATOM 144 O THR A 87 52.006 4.321 6.134 1.00 0.00 O ATOM 145 CB THR A 87 52.860 7.205 5.597 1.00 0.00 C ATOM 146 OG1 THR A 87 53.396 7.280 4.273 1.00 0.00 O ATOM 147 CG2 THR A 87 52.986 8.558 6.260 1.00 0.00 C ATOM 0 H THR A 87 55.426 6.565 5.580 1.00 0.00 H new ATOM 0 HA THR A 87 53.245 6.218 7.458 1.00 0.00 H new ATOM 0 HB THR A 87 51.807 6.928 5.541 1.00 0.00 H new ATOM 0 HG1 THR A 87 54.375 7.245 4.314 1.00 0.00 H new ATOM 0 HG21 THR A 87 52.473 9.308 5.658 1.00 0.00 H new ATOM 0 HG22 THR A 87 52.537 8.520 7.252 1.00 0.00 H new ATOM 0 HG23 THR A 87 54.040 8.823 6.349 1.00 0.00 H new ATOM 155 N LEU A 88 54.072 3.896 5.461 1.00 0.00 N ATOM 156 CA LEU A 88 53.788 2.532 4.902 1.00 0.00 C ATOM 157 C LEU A 88 53.012 1.582 5.791 1.00 0.00 C ATOM 158 O LEU A 88 52.330 0.676 5.276 1.00 0.00 O ATOM 159 CB LEU A 88 55.055 1.869 4.489 1.00 0.00 C ATOM 160 CG LEU A 88 55.472 2.000 3.046 1.00 0.00 C ATOM 161 CD1 LEU A 88 54.664 1.076 2.191 1.00 0.00 C ATOM 162 CD2 LEU A 88 55.279 3.405 2.580 1.00 0.00 C ATOM 0 H LEU A 88 55.055 4.161 5.399 1.00 0.00 H new ATOM 0 HA LEU A 88 53.132 2.736 4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 88 55.859 2.265 5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 88 54.969 0.807 4.719 1.00 0.00 H new ATOM 0 HG LEU A 88 56.526 1.736 2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 88 54.973 1.179 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 88 54.822 0.048 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 88 53.607 1.327 2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 88 55.584 3.487 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 88 54.228 3.678 2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 88 55.884 4.077 3.189 1.00 0.00 H new ATOM 174 N GLU A 89 53.095 1.752 7.079 1.00 0.00 N ATOM 175 CA GLU A 89 52.350 0.905 7.996 1.00 0.00 C ATOM 176 C GLU A 89 50.821 1.099 7.778 1.00 0.00 C ATOM 177 O GLU A 89 50.014 0.207 8.057 1.00 0.00 O ATOM 178 CB GLU A 89 52.744 1.159 9.467 1.00 0.00 C ATOM 179 CG GLU A 89 54.260 1.123 9.768 1.00 0.00 C ATOM 180 CD GLU A 89 54.925 2.468 9.574 1.00 0.00 C ATOM 181 OE1 GLU A 89 55.102 2.888 8.428 1.00 0.00 O ATOM 182 OE2 GLU A 89 55.245 3.130 10.598 1.00 0.00 O ATOM 0 H GLU A 89 53.668 2.466 7.528 1.00 0.00 H new ATOM 0 HA GLU A 89 52.605 -0.132 7.780 1.00 0.00 H new ATOM 0 HB2 GLU A 89 52.355 2.133 9.766 1.00 0.00 H new ATOM 0 HB3 GLU A 89 52.250 0.414 10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 89 54.415 0.790 10.794 1.00 0.00 H new ATOM 0 HG3 GLU A 89 54.738 0.389 9.119 1.00 0.00 H new ATOM 189 N GLN A 90 50.474 2.258 7.237 1.00 0.00 N ATOM 190 CA GLN A 90 49.106 2.656 6.867 1.00 0.00 C ATOM 191 C GLN A 90 48.734 2.048 5.502 1.00 0.00 C ATOM 192 O GLN A 90 47.565 1.777 5.207 1.00 0.00 O ATOM 193 CB GLN A 90 49.109 4.211 6.736 1.00 0.00 C ATOM 194 CG GLN A 90 48.616 4.774 5.381 1.00 0.00 C ATOM 195 CD GLN A 90 49.417 5.978 4.889 1.00 0.00 C ATOM 196 OE1 GLN A 90 50.483 5.717 4.136 1.00 0.00 O flip ATOM 197 NE2 GLN A 90 49.090 7.126 5.184 1.00 0.00 N flip ATOM 0 H GLN A 90 51.161 2.984 7.032 1.00 0.00 H new ATOM 0 HA GLN A 90 48.390 2.312 7.613 1.00 0.00 H new ATOM 0 HB2 GLN A 90 48.485 4.625 7.528 1.00 0.00 H new ATOM 0 HB3 GLN A 90 50.124 4.569 6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 90 48.665 3.985 4.630 1.00 0.00 H new ATOM 0 HG3 GLN A 90 47.568 5.060 5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 90 48.266 7.289 5.763 1.00 0.00 H new ATOM 0 HE22 GLN A 90 49.642 7.916 4.849 1.00 0.00 H new ATOM 206 N GLN A 91 49.751 1.834 4.703 1.00 0.00 N ATOM 207 CA GLN A 91 49.595 1.513 3.297 1.00 0.00 C ATOM 208 C GLN A 91 49.134 0.075 3.054 1.00 0.00 C ATOM 209 O GLN A 91 47.999 -0.173 2.651 1.00 0.00 O ATOM 210 CB GLN A 91 50.936 1.721 2.587 1.00 0.00 C ATOM 211 CG GLN A 91 50.856 1.646 1.087 1.00 0.00 C ATOM 212 CD GLN A 91 50.241 2.869 0.511 1.00 0.00 C ATOM 213 OE1 GLN A 91 51.059 3.796 0.148 1.00 0.00 O flip ATOM 214 NE2 GLN A 91 49.037 2.971 0.365 1.00 0.00 N flip ATOM 0 H GLN A 91 50.723 1.877 5.010 1.00 0.00 H new ATOM 0 HA GLN A 91 48.822 2.174 2.904 1.00 0.00 H new ATOM 0 HB2 GLN A 91 51.338 2.694 2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 91 51.642 0.970 2.940 1.00 0.00 H new ATOM 0 HG2 GLN A 91 51.856 1.512 0.675 1.00 0.00 H new ATOM 0 HG3 GLN A 91 50.272 0.773 0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 91 48.421 2.215 0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 91 48.644 3.812 -0.057 1.00 0.00 H new ATOM 223 N TYR A 92 50.003 -0.864 3.341 1.00 0.00 N ATOM 224 CA TYR A 92 49.761 -2.243 2.969 1.00 0.00 C ATOM 225 C TYR A 92 49.075 -3.044 4.022 1.00 0.00 C ATOM 226 O TYR A 92 48.639 -4.163 3.777 1.00 0.00 O ATOM 227 CB TYR A 92 51.058 -2.901 2.547 1.00 0.00 C ATOM 228 CG TYR A 92 51.540 -2.322 1.260 1.00 0.00 C ATOM 229 CD1 TYR A 92 50.850 -2.540 0.080 1.00 0.00 C ATOM 230 CD2 TYR A 92 52.610 -1.480 1.241 1.00 0.00 C ATOM 231 CE1 TYR A 92 51.219 -1.906 -1.083 1.00 0.00 C ATOM 232 CE2 TYR A 92 53.010 -0.861 0.078 1.00 0.00 C ATOM 233 CZ TYR A 92 52.301 -1.069 -1.080 1.00 0.00 C ATOM 234 OH TYR A 92 52.639 -0.396 -2.224 1.00 0.00 O ATOM 0 H TYR A 92 50.883 -0.702 3.830 1.00 0.00 H new ATOM 0 HA TYR A 92 49.069 -2.218 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 92 51.813 -2.762 3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 92 50.909 -3.975 2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 92 50.009 -3.218 0.073 1.00 0.00 H new ATOM 0 HD2 TYR A 92 53.155 -1.294 2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 92 50.659 -2.068 -1.992 1.00 0.00 H new ATOM 0 HE2 TYR A 92 53.876 -0.216 0.076 1.00 0.00 H new ATOM 0 HH TYR A 92 51.893 0.176 -2.499 1.00 0.00 H new ATOM 244 N ASN A 93 49.035 -2.483 5.214 1.00 0.00 N ATOM 245 CA ASN A 93 48.470 -3.134 6.446 1.00 0.00 C ATOM 246 C ASN A 93 49.416 -4.221 6.903 1.00 0.00 C ATOM 247 O ASN A 93 49.198 -4.923 7.894 1.00 0.00 O ATOM 248 CB ASN A 93 47.035 -3.685 6.253 1.00 0.00 C ATOM 249 CG ASN A 93 46.008 -2.603 6.000 1.00 0.00 C ATOM 250 OD1 ASN A 93 45.773 -2.206 4.858 1.00 0.00 O ATOM 251 ND2 ASN A 93 45.383 -2.123 7.044 1.00 0.00 N ATOM 0 H ASN A 93 49.394 -1.544 5.389 1.00 0.00 H new ATOM 0 HA ASN A 93 48.380 -2.366 7.214 1.00 0.00 H new ATOM 0 HB2 ASN A 93 47.031 -4.383 5.416 1.00 0.00 H new ATOM 0 HB3 ASN A 93 46.747 -4.249 7.140 1.00 0.00 H new ATOM 0 HD21 ASN A 93 44.676 -1.397 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 93 45.602 -2.475 7.976 1.00 0.00 H new ATOM 258 N LYS A 94 50.473 -4.299 6.171 1.00 0.00 N ATOM 259 CA LYS A 94 51.561 -5.133 6.363 1.00 0.00 C ATOM 260 C LYS A 94 52.716 -4.133 6.234 1.00 0.00 C ATOM 261 O LYS A 94 52.939 -3.537 5.175 1.00 0.00 O ATOM 262 CB LYS A 94 51.511 -6.284 5.288 1.00 0.00 C ATOM 263 CG LYS A 94 52.302 -6.105 4.019 1.00 0.00 C ATOM 264 CD LYS A 94 53.573 -6.909 4.087 1.00 0.00 C ATOM 265 CE LYS A 94 53.393 -8.316 3.515 1.00 0.00 C ATOM 266 NZ LYS A 94 54.559 -9.174 3.693 1.00 0.00 N ATOM 0 H LYS A 94 50.587 -3.712 5.345 1.00 0.00 H new ATOM 0 HA LYS A 94 51.628 -5.678 7.304 1.00 0.00 H new ATOM 0 HB2 LYS A 94 51.852 -7.202 5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 94 50.468 -6.437 5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 94 51.707 -6.421 3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 94 52.536 -5.051 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 94 54.359 -6.392 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 94 53.903 -6.979 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 94 52.532 -8.785 3.991 1.00 0.00 H new ATOM 0 HE3 LYS A 94 53.167 -8.240 2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 54.263 -10.171 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 55.239 -8.999 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 55.007 -8.965 4.608 1.00 0.00 H new ATOM 280 N PRO A 95 53.321 -3.791 7.355 1.00 0.00 N ATOM 281 CA PRO A 95 54.325 -2.738 7.416 1.00 0.00 C ATOM 282 C PRO A 95 55.640 -3.211 6.881 1.00 0.00 C ATOM 283 O PRO A 95 55.766 -4.345 6.502 1.00 0.00 O ATOM 284 CB PRO A 95 54.442 -2.459 8.911 1.00 0.00 C ATOM 285 CG PRO A 95 54.122 -3.765 9.554 1.00 0.00 C ATOM 286 CD PRO A 95 53.108 -4.430 8.661 1.00 0.00 C ATOM 0 HA PRO A 95 54.054 -1.864 6.823 1.00 0.00 H new ATOM 0 HB2 PRO A 95 55.444 -2.120 9.175 1.00 0.00 H new ATOM 0 HB3 PRO A 95 53.748 -1.680 9.226 1.00 0.00 H new ATOM 0 HG2 PRO A 95 55.016 -4.380 9.654 1.00 0.00 H new ATOM 0 HG3 PRO A 95 53.722 -3.618 10.557 1.00 0.00 H new ATOM 0 HD2 PRO A 95 53.265 -5.507 8.610 1.00 0.00 H new ATOM 0 HD3 PRO A 95 52.092 -4.273 9.023 1.00 0.00 H new ATOM 294 N LEU A 96 56.622 -2.350 6.897 1.00 0.00 N ATOM 295 CA LEU A 96 57.976 -2.666 6.464 1.00 0.00 C ATOM 296 C LEU A 96 58.506 -3.858 7.200 1.00 0.00 C ATOM 297 O LEU A 96 59.074 -4.718 6.604 1.00 0.00 O ATOM 298 CB LEU A 96 58.862 -1.467 6.679 1.00 0.00 C ATOM 299 CG LEU A 96 58.648 -0.358 5.691 1.00 0.00 C ATOM 300 CD1 LEU A 96 57.497 0.453 6.043 1.00 0.00 C ATOM 301 CD2 LEU A 96 59.856 0.458 5.508 1.00 0.00 C ATOM 0 H LEU A 96 56.511 -1.388 7.216 1.00 0.00 H new ATOM 0 HA LEU A 96 57.962 -2.913 5.403 1.00 0.00 H new ATOM 0 HB2 LEU A 96 58.693 -1.080 7.684 1.00 0.00 H new ATOM 0 HB3 LEU A 96 59.903 -1.786 6.631 1.00 0.00 H new ATOM 0 HG LEU A 96 58.435 -0.823 4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 96 57.372 1.246 5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 96 56.604 -0.171 6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 96 57.650 0.894 7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 96 59.655 1.248 4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 96 60.143 0.903 6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 96 60.668 -0.171 5.142 1.00 0.00 H new ATOM 313 N SER A 97 58.203 -3.959 8.475 1.00 0.00 N ATOM 314 CA SER A 97 58.637 -5.077 9.305 1.00 0.00 C ATOM 315 C SER A 97 58.091 -6.429 8.770 1.00 0.00 C ATOM 316 O SER A 97 58.589 -7.504 9.116 1.00 0.00 O ATOM 317 CB SER A 97 58.153 -4.842 10.730 1.00 0.00 C ATOM 318 OG SER A 97 58.583 -3.571 11.206 1.00 0.00 O ATOM 0 H SER A 97 57.645 -3.267 8.975 1.00 0.00 H new ATOM 0 HA SER A 97 59.725 -5.134 9.280 1.00 0.00 H new ATOM 0 HB2 SER A 97 57.065 -4.899 10.764 1.00 0.00 H new ATOM 0 HB3 SER A 97 58.534 -5.628 11.383 1.00 0.00 H new ATOM 0 HG SER A 97 58.261 -3.439 12.122 1.00 0.00 H new ATOM 324 N ASP A 98 57.092 -6.360 7.915 1.00 0.00 N ATOM 325 CA ASP A 98 56.495 -7.540 7.355 1.00 0.00 C ATOM 326 C ASP A 98 56.665 -7.567 5.848 1.00 0.00 C ATOM 327 O ASP A 98 56.670 -8.628 5.242 1.00 0.00 O ATOM 328 CB ASP A 98 55.016 -7.561 7.692 1.00 0.00 C ATOM 329 CG ASP A 98 54.393 -8.926 7.485 1.00 0.00 C ATOM 330 OD1 ASP A 98 54.386 -9.739 8.426 1.00 0.00 O ATOM 331 OD2 ASP A 98 53.904 -9.216 6.388 1.00 0.00 O ATOM 0 H ASP A 98 56.677 -5.485 7.594 1.00 0.00 H new ATOM 0 HA ASP A 98 56.990 -8.415 7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 98 54.879 -7.256 8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 98 54.495 -6.830 7.073 1.00 0.00 H new ATOM 336 N LEU A 99 56.865 -6.406 5.247 1.00 0.00 N ATOM 337 CA LEU A 99 56.839 -6.278 3.814 1.00 0.00 C ATOM 338 C LEU A 99 58.188 -6.596 3.238 1.00 0.00 C ATOM 339 O LEU A 99 59.223 -6.147 3.769 1.00 0.00 O ATOM 340 CB LEU A 99 56.392 -4.841 3.451 1.00 0.00 C ATOM 341 CG LEU A 99 56.162 -4.484 1.964 1.00 0.00 C ATOM 342 CD1 LEU A 99 54.901 -5.113 1.448 1.00 0.00 C ATOM 343 CD2 LEU A 99 56.110 -2.988 1.773 1.00 0.00 C ATOM 0 H LEU A 99 57.049 -5.534 5.743 1.00 0.00 H new ATOM 0 HA LEU A 99 56.129 -6.987 3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 99 55.464 -4.639 3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 99 57.142 -4.154 3.843 1.00 0.00 H new ATOM 0 HG LEU A 99 57.003 -4.880 1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 99 54.763 -4.846 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 99 54.971 -6.197 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 99 54.051 -4.754 2.029 1.00 0.00 H new ATOM 0 HD21 LEU A 99 55.947 -2.761 0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 99 55.293 -2.574 2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 99 57.052 -2.547 2.098 1.00 0.00 H new ATOM 355 N LEU A 100 58.189 -7.408 2.197 1.00 0.00 N ATOM 356 CA LEU A 100 59.384 -7.698 1.499 1.00 0.00 C ATOM 357 C LEU A 100 59.708 -6.441 0.766 1.00 0.00 C ATOM 358 O LEU A 100 58.947 -5.954 -0.061 1.00 0.00 O ATOM 359 CB LEU A 100 59.224 -8.842 0.530 1.00 0.00 C ATOM 360 CG LEU A 100 60.524 -9.689 0.243 1.00 0.00 C ATOM 361 CD1 LEU A 100 60.295 -10.669 -0.873 1.00 0.00 C ATOM 362 CD2 LEU A 100 61.730 -8.822 -0.105 1.00 0.00 C ATOM 0 H LEU A 100 57.358 -7.872 1.830 1.00 0.00 H new ATOM 0 HA LEU A 100 60.171 -8.009 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 100 58.454 -9.512 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 100 58.857 -8.443 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 100 60.742 -10.221 1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 100 61.207 -11.239 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 100 59.489 -11.350 -0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 100 60.023 -10.130 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 100 62.594 -9.459 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 100 61.511 -8.236 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 100 61.947 -8.151 0.726 1.00 0.00 H new ATOM 374 N ILE A 101 60.776 -5.920 1.086 1.00 0.00 N ATOM 375 CA ILE A 101 61.132 -4.656 0.679 1.00 0.00 C ATOM 376 C ILE A 101 62.559 -4.706 0.193 1.00 0.00 C ATOM 377 O ILE A 101 63.345 -5.424 0.759 1.00 0.00 O ATOM 378 CB ILE A 101 60.946 -3.815 1.921 1.00 0.00 C ATOM 379 CG1 ILE A 101 59.716 -2.961 1.779 1.00 0.00 C ATOM 380 CG2 ILE A 101 62.180 -3.007 2.286 1.00 0.00 C ATOM 381 CD1 ILE A 101 59.249 -2.311 3.001 1.00 0.00 C ATOM 0 H ILE A 101 61.473 -6.379 1.672 1.00 0.00 H new ATOM 0 HA ILE A 101 60.548 -4.246 -0.145 1.00 0.00 H new ATOM 0 HB ILE A 101 60.800 -4.492 2.763 1.00 0.00 H new ATOM 0 HG12 ILE A 101 59.915 -2.191 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 101 58.909 -3.581 1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 101 61.981 -2.425 3.186 1.00 0.00 H new ATOM 0 HG22 ILE A 101 63.016 -3.682 2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 101 62.429 -2.333 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 101 58.358 -1.722 2.782 1.00 0.00 H new ATOM 0 HD12 ILE A 101 59.009 -3.068 3.747 1.00 0.00 H new ATOM 0 HD13 ILE A 101 60.031 -1.657 3.387 1.00 0.00 H new ATOM 393 N ARG A 102 62.899 -3.994 -0.867 1.00 0.00 N ATOM 394 CA ARG A 102 64.254 -4.109 -1.414 1.00 0.00 C ATOM 395 C ARG A 102 64.777 -2.790 -1.886 1.00 0.00 C ATOM 396 O ARG A 102 64.019 -1.890 -2.159 1.00 0.00 O ATOM 397 CB ARG A 102 64.295 -5.112 -2.588 1.00 0.00 C ATOM 398 CG ARG A 102 63.802 -6.516 -2.267 1.00 0.00 C ATOM 399 CD ARG A 102 63.516 -7.349 -3.513 1.00 0.00 C ATOM 400 NE ARG A 102 63.036 -8.693 -3.182 1.00 0.00 N ATOM 401 CZ ARG A 102 62.436 -9.543 -4.053 1.00 0.00 C ATOM 402 NH1 ARG A 102 62.255 -9.190 -5.317 1.00 0.00 N ATOM 403 NH2 ARG A 102 62.069 -10.757 -3.655 1.00 0.00 N ATOM 0 H ARG A 102 62.283 -3.347 -1.359 1.00 0.00 H new ATOM 0 HA ARG A 102 64.887 -4.468 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 102 63.695 -4.713 -3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 102 65.321 -5.180 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 102 64.549 -7.027 -1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 102 62.895 -6.448 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 102 62.772 -6.840 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 102 64.423 -7.426 -4.112 1.00 0.00 H new ATOM 0 HE ARG A 102 63.163 -9.015 -2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 102 62.567 -8.275 -5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 102 61.803 -9.834 -5.967 1.00 0.00 H new ATOM 0 HH21 ARG A 102 62.238 -11.051 -2.693 1.00 0.00 H new ATOM 0 HH22 ARG A 102 61.618 -11.394 -4.311 1.00 0.00 H new ATOM 417 N CYS A 103 66.098 -2.695 -1.941 1.00 0.00 N ATOM 418 CA CYS A 103 66.773 -1.574 -2.479 1.00 0.00 C ATOM 419 C CYS A 103 66.287 -1.326 -3.942 1.00 0.00 C ATOM 420 O CYS A 103 65.868 -2.270 -4.624 1.00 0.00 O ATOM 421 CB CYS A 103 68.246 -1.858 -2.518 1.00 0.00 C ATOM 422 SG CYS A 103 69.194 -0.313 -2.670 1.00 0.00 S ATOM 0 H CYS A 103 66.724 -3.424 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 103 66.568 -0.700 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 103 68.544 -2.386 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 103 68.473 -2.514 -3.358 1.00 0.00 H new ATOM 0 HG CYS A 103 69.117 0.125 -3.892 1.00 0.00 H new ATOM 427 N ILE A 104 66.385 -0.115 -4.437 1.00 0.00 N ATOM 428 CA ILE A 104 65.885 0.169 -5.764 1.00 0.00 C ATOM 429 C ILE A 104 66.939 -0.103 -6.798 1.00 0.00 C ATOM 430 O ILE A 104 66.680 -0.586 -7.883 1.00 0.00 O ATOM 431 CB ILE A 104 65.303 1.616 -5.878 1.00 0.00 C ATOM 432 CG1 ILE A 104 64.429 1.726 -7.095 1.00 0.00 C ATOM 433 CG2 ILE A 104 66.388 2.660 -5.965 1.00 0.00 C ATOM 434 CD1 ILE A 104 63.438 2.802 -6.969 1.00 0.00 C ATOM 0 H ILE A 104 66.800 0.680 -3.951 1.00 0.00 H new ATOM 0 HA ILE A 104 65.052 -0.507 -5.956 1.00 0.00 H new ATOM 0 HB ILE A 104 64.723 1.798 -4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 104 65.051 1.907 -7.972 1.00 0.00 H new ATOM 0 HG13 ILE A 104 63.916 0.779 -7.259 1.00 0.00 H new ATOM 0 HG21 ILE A 104 65.936 3.649 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 104 67.009 2.614 -5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 104 67.004 2.472 -6.845 1.00 0.00 H new ATOM 0 HD11 ILE A 104 62.829 2.844 -7.872 1.00 0.00 H new ATOM 0 HD12 ILE A 104 62.798 2.608 -6.108 1.00 0.00 H new ATOM 0 HD13 ILE A 104 63.950 3.754 -6.833 1.00 0.00 H new ATOM 446 N ASN A 105 68.132 0.158 -6.418 1.00 0.00 N ATOM 447 CA ASN A 105 69.290 -0.027 -7.240 1.00 0.00 C ATOM 448 C ASN A 105 69.864 -1.361 -6.952 1.00 0.00 C ATOM 449 O ASN A 105 70.465 -1.962 -7.821 1.00 0.00 O ATOM 450 CB ASN A 105 70.367 1.011 -6.912 1.00 0.00 C ATOM 451 CG ASN A 105 69.920 1.993 -5.963 1.00 0.00 C ATOM 452 OD1 ASN A 105 69.885 1.538 -4.801 1.00 0.00 O flip ATOM 453 ND2 ASN A 105 69.534 3.106 -6.274 1.00 0.00 N flip ATOM 0 H ASN A 105 68.349 0.522 -5.490 1.00 0.00 H new ATOM 0 HA ASN A 105 68.990 0.073 -8.283 1.00 0.00 H new ATOM 0 HB2 ASN A 105 71.247 0.503 -6.516 1.00 0.00 H new ATOM 0 HB3 ASN A 105 70.674 1.512 -7.830 1.00 0.00 H new ATOM 0 HD21 ASN A 105 69.592 3.413 -7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 105 69.153 3.731 -5.563 1.00 0.00 H new ATOM 460 N CYS A 106 69.691 -1.865 -5.718 1.00 0.00 N ATOM 461 CA CYS A 106 70.296 -3.132 -5.441 1.00 0.00 C ATOM 462 C CYS A 106 69.361 -4.298 -5.723 1.00 0.00 C ATOM 463 O CYS A 106 69.787 -5.336 -6.226 1.00 0.00 O ATOM 464 CB CYS A 106 70.862 -3.326 -4.017 1.00 0.00 C ATOM 465 SG CYS A 106 72.253 -2.299 -3.526 1.00 0.00 S ATOM 0 H CYS A 106 69.169 -1.432 -4.956 1.00 0.00 H new ATOM 0 HA CYS A 106 71.143 -3.123 -6.127 1.00 0.00 H new ATOM 0 HB2 CYS A 106 70.052 -3.156 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 106 71.162 -4.369 -3.914 1.00 0.00 H new ATOM 0 HG CYS A 106 71.867 -1.061 -3.434 1.00 0.00 H new ATOM 470 N GLN A 107 68.080 -4.105 -5.364 1.00 0.00 N ATOM 471 CA GLN A 107 67.054 -5.133 -5.348 1.00 0.00 C ATOM 472 C GLN A 107 67.269 -6.097 -4.196 1.00 0.00 C ATOM 473 O GLN A 107 66.646 -7.149 -4.092 1.00 0.00 O ATOM 474 CB GLN A 107 66.888 -5.825 -6.649 1.00 0.00 C ATOM 475 CG GLN A 107 66.374 -4.908 -7.700 1.00 0.00 C ATOM 476 CD GLN A 107 67.437 -4.585 -8.729 1.00 0.00 C ATOM 477 OE1 GLN A 107 67.606 -5.283 -9.726 1.00 0.00 O ATOM 478 NE2 GLN A 107 68.130 -3.513 -8.506 1.00 0.00 N ATOM 0 H GLN A 107 67.730 -3.193 -5.069 1.00 0.00 H new ATOM 0 HA GLN A 107 66.104 -4.625 -5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 107 67.845 -6.240 -6.965 1.00 0.00 H new ATOM 0 HB3 GLN A 107 66.201 -6.663 -6.530 1.00 0.00 H new ATOM 0 HG2 GLN A 107 65.516 -5.365 -8.194 1.00 0.00 H new ATOM 0 HG3 GLN A 107 66.022 -3.986 -7.238 1.00 0.00 H new ATOM 0 HE21 GLN A 107 67.959 -2.961 -7.666 1.00 0.00 H new ATOM 0 HE22 GLN A 107 68.847 -3.221 -9.171 1.00 0.00 H new ATOM 487 N LYS A 108 68.137 -5.667 -3.315 1.00 0.00 N ATOM 488 CA LYS A 108 68.464 -6.322 -2.088 1.00 0.00 C ATOM 489 C LYS A 108 67.407 -6.004 -1.096 1.00 0.00 C ATOM 490 O LYS A 108 67.128 -4.845 -0.868 1.00 0.00 O ATOM 491 CB LYS A 108 69.725 -5.718 -1.575 1.00 0.00 C ATOM 492 CG LYS A 108 70.107 -6.226 -0.232 1.00 0.00 C ATOM 493 CD LYS A 108 71.050 -5.299 0.452 1.00 0.00 C ATOM 494 CE LYS A 108 70.305 -4.138 1.071 1.00 0.00 C ATOM 495 NZ LYS A 108 71.233 -3.275 1.821 1.00 0.00 N ATOM 0 H LYS A 108 68.660 -4.801 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 108 68.558 -7.397 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 108 70.532 -5.923 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 108 69.610 -4.635 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 108 69.213 -6.353 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 108 70.568 -7.209 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 108 71.601 -5.837 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 108 71.784 -4.927 -0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 108 69.809 -3.559 0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 108 69.526 -4.510 1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 70.710 -2.762 2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 71.971 -3.860 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 71.674 -2.593 1.172 1.00 0.00 H new ATOM 509 N PRO A 109 66.835 -6.988 -0.489 1.00 0.00 N ATOM 510 CA PRO A 109 65.820 -6.774 0.478 1.00 0.00 C ATOM 511 C PRO A 109 66.350 -6.120 1.771 1.00 0.00 C ATOM 512 O PRO A 109 67.138 -6.715 2.516 1.00 0.00 O ATOM 513 CB PRO A 109 65.204 -8.138 0.719 1.00 0.00 C ATOM 514 CG PRO A 109 65.990 -9.099 -0.117 1.00 0.00 C ATOM 515 CD PRO A 109 67.141 -8.385 -0.695 1.00 0.00 C ATOM 0 HA PRO A 109 65.077 -6.061 0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 109 65.253 -8.408 1.774 1.00 0.00 H new ATOM 0 HB3 PRO A 109 64.151 -8.146 0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 109 66.331 -9.938 0.490 1.00 0.00 H new ATOM 0 HG3 PRO A 109 65.364 -9.512 -0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 109 68.072 -8.665 -0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 109 67.260 -8.614 -1.754 1.00 0.00 H new ATOM 523 N LEU A 110 65.908 -4.895 1.998 1.00 0.00 N ATOM 524 CA LEU A 110 66.314 -4.071 3.129 1.00 0.00 C ATOM 525 C LEU A 110 65.626 -4.576 4.347 1.00 0.00 C ATOM 526 O LEU A 110 64.446 -4.934 4.312 1.00 0.00 O ATOM 527 CB LEU A 110 65.929 -2.599 2.879 1.00 0.00 C ATOM 528 CG LEU A 110 66.193 -2.028 1.501 1.00 0.00 C ATOM 529 CD1 LEU A 110 65.932 -0.548 1.505 1.00 0.00 C ATOM 530 CD2 LEU A 110 67.596 -2.293 1.100 1.00 0.00 C ATOM 0 H LEU A 110 65.238 -4.431 1.385 1.00 0.00 H new ATOM 0 HA LEU A 110 67.395 -4.125 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 110 64.865 -2.490 3.089 1.00 0.00 H new ATOM 0 HB3 LEU A 110 66.462 -1.985 3.605 1.00 0.00 H new ATOM 0 HG LEU A 110 65.526 -2.507 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 110 66.123 -0.142 0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 110 64.893 -0.362 1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 110 66.590 -0.065 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 110 67.775 -1.878 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 110 68.273 -1.827 1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 110 67.772 -3.369 1.081 1.00 0.00 H new ATOM 542 N SER A 111 66.358 -4.664 5.383 1.00 0.00 N ATOM 543 CA SER A 111 65.869 -5.124 6.644 1.00 0.00 C ATOM 544 C SER A 111 65.461 -3.878 7.457 1.00 0.00 C ATOM 545 O SER A 111 65.612 -2.762 6.927 1.00 0.00 O ATOM 546 CB SER A 111 66.995 -5.928 7.288 1.00 0.00 C ATOM 547 OG SER A 111 67.472 -6.914 6.374 1.00 0.00 O ATOM 0 H SER A 111 67.347 -4.414 5.392 1.00 0.00 H new ATOM 0 HA SER A 111 64.994 -5.770 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 111 67.809 -5.263 7.577 1.00 0.00 H new ATOM 0 HB3 SER A 111 66.636 -6.407 8.199 1.00 0.00 H new ATOM 0 HG SER A 111 68.196 -7.425 6.793 1.00 0.00 H new ATOM 553 N PRO A 112 64.923 -4.005 8.730 1.00 0.00 N ATOM 554 CA PRO A 112 64.488 -2.842 9.546 1.00 0.00 C ATOM 555 C PRO A 112 65.521 -1.719 9.562 1.00 0.00 C ATOM 556 O PRO A 112 65.169 -0.562 9.591 1.00 0.00 O ATOM 557 CB PRO A 112 64.319 -3.435 10.939 1.00 0.00 C ATOM 558 CG PRO A 112 63.894 -4.832 10.678 1.00 0.00 C ATOM 559 CD PRO A 112 64.674 -5.276 9.467 1.00 0.00 C ATOM 0 HA PRO A 112 63.583 -2.382 9.150 1.00 0.00 H new ATOM 0 HB2 PRO A 112 65.250 -3.399 11.505 1.00 0.00 H new ATOM 0 HB3 PRO A 112 63.573 -2.891 11.518 1.00 0.00 H new ATOM 0 HG2 PRO A 112 64.104 -5.472 11.535 1.00 0.00 H new ATOM 0 HG3 PRO A 112 62.821 -4.887 10.494 1.00 0.00 H new ATOM 0 HD2 PRO A 112 65.606 -5.767 9.747 1.00 0.00 H new ATOM 0 HD3 PRO A 112 64.109 -5.986 8.863 1.00 0.00 H new ATOM 567 N GLU A 113 66.784 -2.095 9.468 1.00 0.00 N ATOM 568 CA GLU A 113 67.898 -1.160 9.407 1.00 0.00 C ATOM 569 C GLU A 113 67.743 -0.127 8.271 1.00 0.00 C ATOM 570 O GLU A 113 67.862 1.077 8.496 1.00 0.00 O ATOM 571 CB GLU A 113 69.222 -1.927 9.270 1.00 0.00 C ATOM 572 CG GLU A 113 69.237 -2.995 8.167 1.00 0.00 C ATOM 573 CD GLU A 113 70.550 -3.725 8.104 1.00 0.00 C ATOM 574 OE1 GLU A 113 71.508 -3.207 7.513 1.00 0.00 O ATOM 575 OE2 GLU A 113 70.648 -4.835 8.666 1.00 0.00 O ATOM 0 H GLU A 113 67.071 -3.073 9.431 1.00 0.00 H new ATOM 0 HA GLU A 113 67.903 -0.597 10.341 1.00 0.00 H new ATOM 0 HB2 GLU A 113 70.021 -1.212 9.075 1.00 0.00 H new ATOM 0 HB3 GLU A 113 69.448 -2.406 10.223 1.00 0.00 H new ATOM 0 HG2 GLU A 113 68.433 -3.710 8.344 1.00 0.00 H new ATOM 0 HG3 GLU A 113 69.038 -2.524 7.204 1.00 0.00 H new ATOM 582 N GLU A 114 67.442 -0.587 7.073 1.00 0.00 N ATOM 583 CA GLU A 114 67.337 0.295 5.945 1.00 0.00 C ATOM 584 C GLU A 114 65.897 0.735 5.707 1.00 0.00 C ATOM 585 O GLU A 114 65.637 1.759 5.106 1.00 0.00 O ATOM 586 CB GLU A 114 68.003 -0.378 4.785 1.00 0.00 C ATOM 587 CG GLU A 114 69.486 -0.424 5.000 1.00 0.00 C ATOM 588 CD GLU A 114 70.221 -1.402 4.153 1.00 0.00 C ATOM 589 OE1 GLU A 114 69.715 -2.512 3.908 1.00 0.00 O ATOM 590 OE2 GLU A 114 71.351 -1.098 3.736 1.00 0.00 O ATOM 0 H GLU A 114 67.267 -1.570 6.863 1.00 0.00 H new ATOM 0 HA GLU A 114 67.856 1.237 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 114 67.613 -1.389 4.668 1.00 0.00 H new ATOM 0 HB3 GLU A 114 67.777 0.159 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 114 69.894 0.570 4.816 1.00 0.00 H new ATOM 0 HG3 GLU A 114 69.678 -0.659 6.047 1.00 0.00 H new ATOM 597 N LYS A 115 64.981 -0.019 6.255 1.00 0.00 N ATOM 598 CA LYS A 115 63.557 0.334 6.290 1.00 0.00 C ATOM 599 C LYS A 115 63.359 1.534 7.170 1.00 0.00 C ATOM 600 O LYS A 115 62.595 2.435 6.858 1.00 0.00 O ATOM 601 CB LYS A 115 62.805 -0.842 6.860 1.00 0.00 C ATOM 602 CG LYS A 115 62.609 -1.957 5.864 1.00 0.00 C ATOM 603 CD LYS A 115 62.026 -3.240 6.453 1.00 0.00 C ATOM 604 CE LYS A 115 61.697 -4.183 5.325 1.00 0.00 C ATOM 605 NZ LYS A 115 61.376 -5.558 5.749 1.00 0.00 N ATOM 0 H LYS A 115 65.190 -0.912 6.701 1.00 0.00 H new ATOM 0 HA LYS A 115 63.195 0.569 5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 115 63.345 -1.226 7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 115 61.831 -0.505 7.216 1.00 0.00 H new ATOM 0 HG2 LYS A 115 61.951 -1.605 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 115 63.569 -2.188 5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 115 62.740 -3.701 7.135 1.00 0.00 H new ATOM 0 HD3 LYS A 115 61.130 -3.017 7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 115 60.850 -3.781 4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 115 62.543 -4.217 4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 115 61.313 -6.173 4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 115 62.123 -5.909 6.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 115 60.466 -5.563 6.252 1.00 0.00 H new ATOM 619 N GLN A 116 64.091 1.566 8.259 1.00 0.00 N ATOM 620 CA GLN A 116 64.052 2.668 9.196 1.00 0.00 C ATOM 621 C GLN A 116 64.639 3.886 8.614 1.00 0.00 C ATOM 622 O GLN A 116 64.455 4.958 9.110 1.00 0.00 O ATOM 623 CB GLN A 116 64.744 2.313 10.488 1.00 0.00 C ATOM 624 CG GLN A 116 63.807 2.117 11.675 1.00 0.00 C ATOM 625 CD GLN A 116 62.788 0.967 11.554 1.00 0.00 C ATOM 626 OE1 GLN A 116 62.346 0.639 10.359 1.00 0.00 O flip ATOM 627 NE2 GLN A 116 62.401 0.386 12.554 1.00 0.00 N flip ATOM 0 H GLN A 116 64.737 0.822 8.523 1.00 0.00 H new ATOM 0 HA GLN A 116 63.004 2.869 9.417 1.00 0.00 H new ATOM 0 HB2 GLN A 116 65.317 1.398 10.339 1.00 0.00 H new ATOM 0 HB3 GLN A 116 65.458 3.100 10.731 1.00 0.00 H new ATOM 0 HG2 GLN A 116 64.413 1.946 12.565 1.00 0.00 H new ATOM 0 HG3 GLN A 116 63.259 3.045 11.836 1.00 0.00 H new ATOM 0 HE21 GLN A 116 62.757 0.657 13.471 1.00 0.00 H new ATOM 0 HE22 GLN A 116 61.722 -0.370 12.474 1.00 0.00 H new ATOM 636 N ARG A 117 65.288 3.738 7.531 1.00 0.00 N ATOM 637 CA ARG A 117 65.819 4.894 6.871 1.00 0.00 C ATOM 638 C ARG A 117 64.659 5.659 6.269 1.00 0.00 C ATOM 639 O ARG A 117 64.607 6.886 6.280 1.00 0.00 O ATOM 640 CB ARG A 117 66.806 4.528 5.781 1.00 0.00 C ATOM 641 CG ARG A 117 67.379 5.735 5.126 1.00 0.00 C ATOM 642 CD ARG A 117 68.606 5.411 4.383 1.00 0.00 C ATOM 643 NE ARG A 117 69.648 4.934 5.307 1.00 0.00 N ATOM 644 CZ ARG A 117 70.760 5.600 5.642 1.00 0.00 C ATOM 645 NH1 ARG A 117 71.085 6.727 5.019 1.00 0.00 N ATOM 646 NH2 ARG A 117 71.549 5.122 6.598 1.00 0.00 N ATOM 0 H ARG A 117 65.472 2.846 7.073 1.00 0.00 H new ATOM 0 HA ARG A 117 66.358 5.498 7.601 1.00 0.00 H new ATOM 0 HB2 ARG A 117 67.611 3.928 6.206 1.00 0.00 H new ATOM 0 HB3 ARG A 117 66.309 3.910 5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 117 66.644 6.166 4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 117 67.597 6.491 5.880 1.00 0.00 H new ATOM 0 HD2 ARG A 117 68.396 4.647 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 117 68.960 6.292 3.848 1.00 0.00 H new ATOM 0 HE ARG A 117 69.511 4.016 5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 117 70.485 7.092 4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 117 71.934 7.228 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 117 71.306 4.252 7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 117 72.398 5.625 6.858 1.00 0.00 H new ATOM 660 N HIS A 118 63.717 4.908 5.819 1.00 0.00 N ATOM 661 CA HIS A 118 62.555 5.417 5.175 1.00 0.00 C ATOM 662 C HIS A 118 61.473 5.769 6.200 1.00 0.00 C ATOM 663 O HIS A 118 60.593 6.574 5.933 1.00 0.00 O ATOM 664 CB HIS A 118 62.063 4.386 4.168 1.00 0.00 C ATOM 665 CG HIS A 118 63.131 4.034 3.113 1.00 0.00 C ATOM 666 ND1 HIS A 118 63.803 4.970 2.371 1.00 0.00 N ATOM 667 CD2 HIS A 118 63.677 2.852 2.761 1.00 0.00 C ATOM 668 CE1 HIS A 118 64.728 4.339 1.633 1.00 0.00 C ATOM 669 NE2 HIS A 118 64.686 3.055 1.829 1.00 0.00 N ATOM 0 H HIS A 118 63.733 3.891 5.890 1.00 0.00 H new ATOM 0 HA HIS A 118 62.799 6.339 4.647 1.00 0.00 H new ATOM 0 HB2 HIS A 118 61.766 3.480 4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 118 61.174 4.768 3.667 1.00 0.00 H new ATOM 0 HD1 HIS A 118 63.629 5.975 2.379 1.00 0.00 H new ATOM 0 HD2 HIS A 118 63.374 1.890 3.147 1.00 0.00 H new ATOM 0 HE1 HIS A 118 65.417 4.833 0.964 1.00 0.00 H new ATOM 677 N LEU A 119 61.570 5.179 7.380 1.00 0.00 N ATOM 678 CA LEU A 119 60.594 5.411 8.457 1.00 0.00 C ATOM 679 C LEU A 119 61.069 6.466 9.443 1.00 0.00 C ATOM 680 O LEU A 119 60.404 7.463 9.660 1.00 0.00 O ATOM 681 CB LEU A 119 60.311 4.123 9.204 1.00 0.00 C ATOM 682 CG LEU A 119 59.897 2.939 8.362 1.00 0.00 C ATOM 683 CD1 LEU A 119 59.503 1.767 9.231 1.00 0.00 C ATOM 684 CD2 LEU A 119 58.780 3.319 7.462 1.00 0.00 C ATOM 0 H LEU A 119 62.317 4.530 7.627 1.00 0.00 H new ATOM 0 HA LEU A 119 59.682 5.773 7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 119 61.205 3.849 9.764 1.00 0.00 H new ATOM 0 HB3 LEU A 119 59.524 4.316 9.933 1.00 0.00 H new ATOM 0 HG LEU A 119 60.750 2.634 7.755 1.00 0.00 H new ATOM 0 HD11 LEU A 119 59.209 0.928 8.600 1.00 0.00 H new ATOM 0 HD12 LEU A 119 60.349 1.474 9.853 1.00 0.00 H new ATOM 0 HD13 LEU A 119 58.666 2.052 9.868 1.00 0.00 H new ATOM 0 HD21 LEU A 119 58.489 2.458 6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 119 57.929 3.649 8.058 1.00 0.00 H new ATOM 0 HD23 LEU A 119 59.100 4.129 6.807 1.00 0.00 H new ATOM 696 N ASP A 120 62.213 6.217 10.035 1.00 0.00 N ATOM 697 CA ASP A 120 62.834 7.115 11.023 1.00 0.00 C ATOM 698 C ASP A 120 63.237 8.412 10.376 1.00 0.00 C ATOM 699 O ASP A 120 62.740 9.482 10.725 1.00 0.00 O ATOM 700 CB ASP A 120 64.088 6.442 11.575 1.00 0.00 C ATOM 701 CG ASP A 120 64.906 7.291 12.527 1.00 0.00 C ATOM 702 OD1 ASP A 120 64.556 7.375 13.718 1.00 0.00 O ATOM 703 OD2 ASP A 120 65.952 7.833 12.116 1.00 0.00 O ATOM 0 H ASP A 120 62.760 5.376 9.852 1.00 0.00 H new ATOM 0 HA ASP A 120 62.116 7.318 11.818 1.00 0.00 H new ATOM 0 HB2 ASP A 120 63.794 5.527 12.089 1.00 0.00 H new ATOM 0 HB3 ASP A 120 64.722 6.148 10.739 1.00 0.00 H new ATOM 708 N LYS A 121 64.099 8.288 9.385 1.00 0.00 N ATOM 709 CA LYS A 121 64.677 9.438 8.704 1.00 0.00 C ATOM 710 C LYS A 121 63.763 9.881 7.590 1.00 0.00 C ATOM 711 O LYS A 121 63.941 10.944 6.980 1.00 0.00 O ATOM 712 CB LYS A 121 66.050 9.070 8.184 1.00 0.00 C ATOM 713 CG LYS A 121 66.841 8.322 9.217 1.00 0.00 C ATOM 714 CD LYS A 121 68.271 8.077 8.844 1.00 0.00 C ATOM 715 CE LYS A 121 68.882 7.110 9.840 1.00 0.00 C ATOM 716 NZ LYS A 121 68.624 7.508 11.257 1.00 0.00 N ATOM 0 H LYS A 121 64.420 7.389 9.027 1.00 0.00 H new ATOM 0 HA LYS A 121 64.785 10.272 9.398 1.00 0.00 H new ATOM 0 HB2 LYS A 121 65.950 8.459 7.287 1.00 0.00 H new ATOM 0 HB3 LYS A 121 66.587 9.974 7.896 1.00 0.00 H new ATOM 0 HG2 LYS A 121 66.813 8.880 10.153 1.00 0.00 H new ATOM 0 HG3 LYS A 121 66.357 7.363 9.403 1.00 0.00 H new ATOM 0 HD2 LYS A 121 68.332 7.668 7.836 1.00 0.00 H new ATOM 0 HD3 LYS A 121 68.826 9.015 8.841 1.00 0.00 H new ATOM 0 HE2 LYS A 121 68.478 6.112 9.667 1.00 0.00 H new ATOM 0 HE3 LYS A 121 69.957 7.052 9.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 69.185 6.907 11.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 68.894 8.503 11.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 67.613 7.391 11.472 1.00 0.00 H new ATOM 730 N LYS A 122 62.799 9.015 7.326 1.00 0.00 N ATOM 731 CA LYS A 122 61.690 9.251 6.439 1.00 0.00 C ATOM 732 C LYS A 122 62.108 9.433 4.980 1.00 0.00 C ATOM 733 O LYS A 122 61.438 10.131 4.216 1.00 0.00 O ATOM 734 CB LYS A 122 60.859 10.410 6.965 1.00 0.00 C ATOM 735 CG LYS A 122 60.460 10.231 8.408 1.00 0.00 C ATOM 736 CD LYS A 122 59.671 11.392 8.942 1.00 0.00 C ATOM 737 CE LYS A 122 59.314 11.173 10.404 1.00 0.00 C ATOM 738 NZ LYS A 122 60.513 11.103 11.270 1.00 0.00 N ATOM 0 H LYS A 122 62.774 8.087 7.748 1.00 0.00 H new ATOM 0 HA LYS A 122 61.069 8.355 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 122 61.426 11.335 6.861 1.00 0.00 H new ATOM 0 HB3 LYS A 122 59.962 10.515 6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 122 59.869 9.320 8.507 1.00 0.00 H new ATOM 0 HG3 LYS A 122 61.356 10.097 9.014 1.00 0.00 H new ATOM 0 HD2 LYS A 122 60.249 12.310 8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 122 58.761 11.520 8.356 1.00 0.00 H new ATOM 0 HE2 LYS A 122 58.670 11.984 10.744 1.00 0.00 H new ATOM 0 HE3 LYS A 122 58.743 10.250 10.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 122 60.219 11.004 12.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 122 61.091 10.283 10.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 122 61.072 11.973 11.160 1.00 0.00 H new ATOM 752 N GLN A 123 63.192 8.762 4.594 1.00 0.00 N ATOM 753 CA GLN A 123 63.645 8.743 3.201 1.00 0.00 C ATOM 754 C GLN A 123 62.530 8.241 2.274 1.00 0.00 C ATOM 755 O GLN A 123 61.897 7.220 2.538 1.00 0.00 O ATOM 756 CB GLN A 123 64.926 7.887 3.029 1.00 0.00 C ATOM 757 CG GLN A 123 66.255 8.658 3.116 1.00 0.00 C ATOM 758 CD GLN A 123 66.438 9.467 4.380 1.00 0.00 C ATOM 759 OE1 GLN A 123 67.205 8.961 5.289 1.00 0.00 O flip ATOM 760 NE2 GLN A 123 65.983 10.596 4.473 1.00 0.00 N flip ATOM 0 H GLN A 123 63.777 8.220 5.230 1.00 0.00 H new ATOM 0 HA GLN A 123 63.893 9.767 2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 123 64.927 7.109 3.792 1.00 0.00 H new ATOM 0 HB3 GLN A 123 64.880 7.385 2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 123 67.077 7.947 3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 123 66.327 9.328 2.259 1.00 0.00 H new ATOM 0 HE21 GLN A 123 65.381 10.965 3.737 1.00 0.00 H new ATOM 0 HE22 GLN A 123 66.205 11.170 5.286 1.00 0.00 H new ATOM 769 N ARG A 124 62.294 8.981 1.226 1.00 0.00 N ATOM 770 CA ARG A 124 61.248 8.686 0.267 1.00 0.00 C ATOM 771 C ARG A 124 61.713 7.597 -0.713 1.00 0.00 C ATOM 772 O ARG A 124 62.846 7.636 -1.204 1.00 0.00 O ATOM 773 CB ARG A 124 60.874 9.982 -0.475 1.00 0.00 C ATOM 774 CG ARG A 124 59.735 9.855 -1.480 1.00 0.00 C ATOM 775 CD ARG A 124 59.490 11.177 -2.198 1.00 0.00 C ATOM 776 NE ARG A 124 60.686 11.638 -2.930 1.00 0.00 N ATOM 777 CZ ARG A 124 60.877 12.875 -3.415 1.00 0.00 C ATOM 778 NH1 ARG A 124 59.911 13.788 -3.316 1.00 0.00 N ATOM 779 NH2 ARG A 124 62.023 13.188 -4.023 1.00 0.00 N ATOM 0 H ARG A 124 62.828 9.821 1.004 1.00 0.00 H new ATOM 0 HA ARG A 124 60.367 8.306 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 124 60.603 10.737 0.262 1.00 0.00 H new ATOM 0 HB3 ARG A 124 61.757 10.349 -0.997 1.00 0.00 H new ATOM 0 HG2 ARG A 124 59.973 9.080 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 124 58.826 9.542 -0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 124 58.660 11.063 -2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 124 59.195 11.935 -1.472 1.00 0.00 H new ATOM 0 HE ARG A 124 61.431 10.958 -3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 124 59.025 13.547 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 124 60.058 14.728 -3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 124 62.757 12.486 -4.120 1.00 0.00 H new ATOM 0 HH22 ARG A 124 62.165 14.129 -4.390 1.00 0.00 H new ATOM 793 N PHE A 125 60.842 6.657 -0.976 1.00 0.00 N ATOM 794 CA PHE A 125 61.093 5.509 -1.870 1.00 0.00 C ATOM 795 C PHE A 125 59.877 5.301 -2.767 1.00 0.00 C ATOM 796 O PHE A 125 59.015 6.180 -2.854 1.00 0.00 O ATOM 797 CB PHE A 125 61.341 4.213 -1.038 1.00 0.00 C ATOM 798 CG PHE A 125 60.311 3.917 0.032 1.00 0.00 C ATOM 799 CD1 PHE A 125 59.039 4.435 -0.029 1.00 0.00 C ATOM 800 CD2 PHE A 125 60.623 3.148 1.104 1.00 0.00 C ATOM 801 CE1 PHE A 125 58.138 4.182 0.914 1.00 0.00 C ATOM 802 CE2 PHE A 125 59.686 2.905 2.068 1.00 0.00 C ATOM 803 CZ PHE A 125 58.465 3.408 1.957 1.00 0.00 C ATOM 0 H PHE A 125 59.905 6.651 -0.572 1.00 0.00 H new ATOM 0 HA PHE A 125 61.977 5.717 -2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 125 61.382 3.365 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 125 62.320 4.288 -0.564 1.00 0.00 H new ATOM 0 HD1 PHE A 125 58.765 5.063 -0.864 1.00 0.00 H new ATOM 0 HD2 PHE A 125 61.613 2.727 1.196 1.00 0.00 H new ATOM 0 HE1 PHE A 125 57.145 4.599 0.840 1.00 0.00 H new ATOM 0 HE2 PHE A 125 59.942 2.300 2.925 1.00 0.00 H new ATOM 0 HZ PHE A 125 57.727 3.192 2.715 1.00 0.00 H new ATOM 813 N HIS A 126 59.779 4.147 -3.369 1.00 0.00 N ATOM 814 CA HIS A 126 58.649 3.789 -4.161 1.00 0.00 C ATOM 815 C HIS A 126 57.846 2.694 -3.395 1.00 0.00 C ATOM 816 O HIS A 126 58.417 1.977 -2.619 1.00 0.00 O ATOM 817 CB HIS A 126 59.157 3.270 -5.504 1.00 0.00 C ATOM 818 CG HIS A 126 58.116 3.256 -6.549 1.00 0.00 C ATOM 819 ND1 HIS A 126 56.944 2.627 -6.570 1.00 0.00 N flip ATOM 820 CD2 HIS A 126 58.200 3.947 -7.719 1.00 0.00 C flip ATOM 821 CE1 HIS A 126 56.288 2.916 -7.749 1.00 0.00 C flip ATOM 822 NE2 HIS A 126 57.090 3.726 -8.402 1.00 0.00 N flip ATOM 0 H HIS A 126 60.496 3.423 -3.318 1.00 0.00 H new ATOM 0 HA HIS A 126 57.992 4.640 -4.341 1.00 0.00 H new ATOM 0 HB2 HIS A 126 59.989 3.891 -5.836 1.00 0.00 H new ATOM 0 HB3 HIS A 126 59.546 2.260 -5.373 1.00 0.00 H new ATOM 0 HD2 HIS A 126 59.027 4.566 -8.033 1.00 0.00 H new ATOM 0 HE1 HIS A 126 55.322 2.554 -8.067 1.00 0.00 H new ATOM 0 HE2 HIS A 126 56.884 4.131 -9.315 1.00 0.00 H new ATOM 830 N ASN A 127 56.522 2.648 -3.582 1.00 0.00 N ATOM 831 CA ASN A 127 55.581 1.630 -2.976 1.00 0.00 C ATOM 832 C ASN A 127 55.097 0.735 -4.057 1.00 0.00 C ATOM 833 O ASN A 127 54.666 1.228 -5.053 1.00 0.00 O ATOM 834 CB ASN A 127 54.339 2.319 -2.382 1.00 0.00 C ATOM 835 CG ASN A 127 54.602 3.014 -1.099 1.00 0.00 C ATOM 836 OD1 ASN A 127 55.812 3.356 -0.885 1.00 0.00 O flip ATOM 837 ND2 ASN A 127 53.713 3.205 -0.280 1.00 0.00 N flip ATOM 0 H ASN A 127 56.037 3.325 -4.171 1.00 0.00 H new ATOM 0 HA ASN A 127 56.117 1.087 -2.197 1.00 0.00 H new ATOM 0 HB2 ASN A 127 53.954 3.040 -3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 127 53.559 1.573 -2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 127 52.757 2.917 -0.489 1.00 0.00 H new ATOM 0 HD22 ASN A 127 53.928 3.652 0.611 1.00 0.00 H new ATOM 844 N ILE A 128 55.202 -0.563 -3.898 1.00 0.00 N ATOM 845 CA ILE A 128 54.817 -1.476 -4.938 1.00 0.00 C ATOM 846 C ILE A 128 53.803 -2.520 -4.412 1.00 0.00 C ATOM 847 O ILE A 128 53.707 -2.777 -3.227 1.00 0.00 O ATOM 848 CB ILE A 128 56.094 -2.177 -5.588 1.00 0.00 C ATOM 849 CG1 ILE A 128 57.022 -1.137 -6.208 1.00 0.00 C ATOM 850 CG2 ILE A 128 55.705 -3.183 -6.666 1.00 0.00 C ATOM 851 CD1 ILE A 128 57.849 -0.310 -5.293 1.00 0.00 C ATOM 0 H ILE A 128 55.554 -1.009 -3.051 1.00 0.00 H new ATOM 0 HA ILE A 128 54.323 -0.904 -5.723 1.00 0.00 H new ATOM 0 HB ILE A 128 56.605 -2.704 -4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 128 57.695 -1.655 -6.891 1.00 0.00 H new ATOM 0 HG13 ILE A 128 56.413 -0.462 -6.810 1.00 0.00 H new ATOM 0 HG21 ILE A 128 56.605 -3.637 -7.082 1.00 0.00 H new ATOM 0 HG22 ILE A 128 55.076 -3.959 -6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 128 55.156 -2.674 -7.458 1.00 0.00 H new ATOM 0 HD11 ILE A 128 58.456 0.382 -5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 128 57.199 0.253 -4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 128 58.500 -0.958 -4.706 1.00 0.00 H new ATOM 863 N ARG A 129 53.043 -3.079 -5.309 1.00 0.00 N ATOM 864 CA ARG A 129 52.060 -4.099 -5.019 1.00 0.00 C ATOM 865 C ARG A 129 52.734 -5.342 -4.378 1.00 0.00 C ATOM 866 O ARG A 129 53.343 -6.161 -5.074 1.00 0.00 O ATOM 867 CB ARG A 129 51.414 -4.487 -6.347 1.00 0.00 C ATOM 868 CG ARG A 129 50.146 -5.298 -6.262 1.00 0.00 C ATOM 869 CD ARG A 129 49.057 -4.500 -5.590 1.00 0.00 C ATOM 870 NE ARG A 129 47.742 -5.116 -5.745 1.00 0.00 N ATOM 871 CZ ARG A 129 46.744 -5.025 -4.866 1.00 0.00 C ATOM 872 NH1 ARG A 129 46.960 -4.514 -3.666 1.00 0.00 N ATOM 873 NH2 ARG A 129 45.540 -5.483 -5.179 1.00 0.00 N ATOM 0 H ARG A 129 53.087 -2.833 -6.298 1.00 0.00 H new ATOM 0 HA ARG A 129 51.319 -3.724 -4.313 1.00 0.00 H new ATOM 0 HB2 ARG A 129 51.199 -3.574 -6.903 1.00 0.00 H new ATOM 0 HB3 ARG A 129 52.142 -5.051 -6.930 1.00 0.00 H new ATOM 0 HG2 ARG A 129 49.827 -5.592 -7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 129 50.330 -6.216 -5.704 1.00 0.00 H new ATOM 0 HD2 ARG A 129 49.286 -4.399 -4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 129 49.036 -3.494 -6.009 1.00 0.00 H new ATOM 0 HE ARG A 129 47.574 -5.658 -6.592 1.00 0.00 H new ATOM 0 HH11 ARG A 129 47.892 -4.188 -3.411 1.00 0.00 H new ATOM 0 HH12 ARG A 129 46.194 -4.446 -2.995 1.00 0.00 H new ATOM 0 HH21 ARG A 129 45.377 -5.905 -6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 129 44.777 -5.413 -4.506 1.00 0.00 H new ATOM 887 N GLY A 130 52.701 -5.407 -3.064 1.00 0.00 N ATOM 888 CA GLY A 130 53.205 -6.561 -2.355 1.00 0.00 C ATOM 889 C GLY A 130 54.623 -6.392 -1.830 1.00 0.00 C ATOM 890 O GLY A 130 55.037 -7.121 -0.939 1.00 0.00 O ATOM 0 H GLY A 130 52.329 -4.671 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 130 52.542 -6.779 -1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 130 53.175 -7.425 -3.019 1.00 0.00 H new ATOM 894 N ARG A 131 55.369 -5.471 -2.396 1.00 0.00 N ATOM 895 CA ARG A 131 56.768 -5.234 -2.009 1.00 0.00 C ATOM 896 C ARG A 131 57.104 -3.806 -2.308 1.00 0.00 C ATOM 897 O ARG A 131 56.269 -3.102 -2.762 1.00 0.00 O ATOM 898 CB ARG A 131 57.671 -6.085 -2.883 1.00 0.00 C ATOM 899 CG ARG A 131 57.560 -5.701 -4.347 1.00 0.00 C ATOM 900 CD ARG A 131 58.909 -5.461 -4.962 1.00 0.00 C ATOM 901 NE ARG A 131 58.789 -5.140 -6.387 1.00 0.00 N ATOM 902 CZ ARG A 131 59.558 -4.278 -7.066 1.00 0.00 C ATOM 903 NH1 ARG A 131 60.550 -3.629 -6.457 1.00 0.00 N ATOM 904 NH2 ARG A 131 59.332 -4.069 -8.355 1.00 0.00 N ATOM 0 H ARG A 131 55.036 -4.857 -3.140 1.00 0.00 H new ATOM 0 HA ARG A 131 56.902 -5.470 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 131 58.705 -5.974 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 131 57.409 -7.136 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 131 57.047 -6.493 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 131 56.951 -4.802 -4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 131 59.409 -4.643 -4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 131 59.532 -6.346 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 131 58.053 -5.616 -6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 131 60.729 -3.787 -5.465 1.00 0.00 H new ATOM 0 HH12 ARG A 131 61.130 -2.975 -6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 131 58.575 -4.564 -8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 131 59.915 -3.414 -8.875 1.00 0.00 H new ATOM 918 N TRP A 132 58.318 -3.365 -2.057 1.00 0.00 N ATOM 919 CA TRP A 132 58.715 -2.167 -2.709 1.00 0.00 C ATOM 920 C TRP A 132 60.168 -2.115 -3.153 1.00 0.00 C ATOM 921 O TRP A 132 60.855 -3.144 -3.197 1.00 0.00 O ATOM 922 CB TRP A 132 58.251 -0.909 -2.028 1.00 0.00 C ATOM 923 CG TRP A 132 58.655 -0.550 -0.695 1.00 0.00 C ATOM 924 CD1 TRP A 132 57.863 -0.167 0.257 1.00 0.00 C ATOM 925 CD2 TRP A 132 59.995 -0.432 -0.199 1.00 0.00 C ATOM 926 NE1 TRP A 132 58.591 0.178 1.339 1.00 0.00 N ATOM 927 CE2 TRP A 132 59.934 0.007 1.058 1.00 0.00 C ATOM 928 CE3 TRP A 132 61.197 -0.685 -0.716 1.00 0.00 C ATOM 929 CZ2 TRP A 132 61.112 0.210 1.835 1.00 0.00 C ATOM 930 CZ3 TRP A 132 62.321 -0.509 -0.011 1.00 0.00 C ATOM 931 CH2 TRP A 132 62.289 -0.062 1.243 1.00 0.00 C ATOM 0 H TRP A 132 59.004 -3.799 -1.439 1.00 0.00 H new ATOM 0 HA TRP A 132 58.159 -2.208 -3.646 1.00 0.00 H new ATOM 0 HB2 TRP A 132 58.542 -0.081 -2.674 1.00 0.00 H new ATOM 0 HB3 TRP A 132 57.162 -0.942 -2.024 1.00 0.00 H new ATOM 0 HD1 TRP A 132 56.786 -0.130 0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 132 58.211 0.512 2.225 1.00 0.00 H new ATOM 0 HE3 TRP A 132 61.266 -1.042 -1.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 132 61.062 0.566 2.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 132 63.273 -0.734 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 132 63.211 0.083 1.787 1.00 0.00 H new ATOM 942 N THR A 133 60.628 -0.906 -3.507 1.00 0.00 N ATOM 943 CA THR A 133 61.947 -0.666 -3.883 1.00 0.00 C ATOM 944 C THR A 133 62.330 0.745 -3.281 1.00 0.00 C ATOM 945 O THR A 133 61.610 1.745 -3.437 1.00 0.00 O ATOM 946 CB THR A 133 62.013 -0.754 -5.408 1.00 0.00 C ATOM 947 OG1 THR A 133 63.299 -0.804 -5.885 1.00 0.00 O ATOM 948 CG2 THR A 133 61.191 0.319 -6.056 1.00 0.00 C ATOM 0 H THR A 133 60.041 -0.072 -3.526 1.00 0.00 H new ATOM 0 HA THR A 133 62.670 -1.389 -3.505 1.00 0.00 H new ATOM 0 HB THR A 133 61.566 -1.707 -5.690 1.00 0.00 H new ATOM 0 HG1 THR A 133 63.685 -1.684 -5.694 1.00 0.00 H new ATOM 0 HG21 THR A 133 61.261 0.226 -7.140 1.00 0.00 H new ATOM 0 HG22 THR A 133 60.150 0.215 -5.749 1.00 0.00 H new ATOM 0 HG23 THR A 133 61.563 1.297 -5.751 1.00 0.00 H new ATOM 956 N GLY A 134 63.375 0.722 -2.495 1.00 0.00 N ATOM 957 CA GLY A 134 63.855 1.833 -1.709 1.00 0.00 C ATOM 958 C GLY A 134 65.272 2.126 -2.035 1.00 0.00 C ATOM 959 O GLY A 134 65.614 2.182 -3.155 1.00 0.00 O ATOM 0 H GLY A 134 63.945 -0.116 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 134 63.242 2.714 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 134 63.760 1.603 -0.648 1.00 0.00 H new ATOM 963 N ARG A 135 66.090 2.289 -1.062 1.00 0.00 N ATOM 964 CA ARG A 135 67.519 2.444 -1.255 1.00 0.00 C ATOM 965 C ARG A 135 68.235 2.246 -0.014 1.00 0.00 C ATOM 966 O ARG A 135 68.072 3.012 0.939 1.00 0.00 O ATOM 967 CB ARG A 135 67.931 3.701 -2.008 1.00 0.00 C ATOM 968 CG ARG A 135 67.148 4.904 -1.708 1.00 0.00 C ATOM 969 CD ARG A 135 67.216 5.799 -2.916 1.00 0.00 C ATOM 970 NE ARG A 135 66.540 7.078 -2.757 1.00 0.00 N ATOM 971 CZ ARG A 135 66.196 7.862 -3.781 1.00 0.00 C ATOM 972 NH1 ARG A 135 66.495 7.497 -5.026 1.00 0.00 N ATOM 973 NH2 ARG A 135 65.587 9.021 -3.564 1.00 0.00 N ATOM 0 H ARG A 135 65.800 2.322 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 135 67.820 1.647 -1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 135 68.979 3.907 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 135 67.862 3.501 -3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 135 66.114 4.642 -1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 135 67.547 5.413 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 135 68.263 5.983 -3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 135 66.780 5.275 -3.766 1.00 0.00 H new ATOM 0 HE ARG A 135 66.317 7.392 -1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 135 66.986 6.619 -5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 135 66.233 8.095 -5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 135 65.379 9.317 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 135 65.327 9.616 -4.351 1.00 0.00 H new ATOM 987 N CYS A 136 68.969 1.142 0.024 1.00 0.00 N ATOM 988 CA CYS A 136 69.728 0.772 1.195 1.00 0.00 C ATOM 989 C CYS A 136 70.720 1.873 1.597 1.00 0.00 C ATOM 990 O CYS A 136 70.913 2.800 0.864 1.00 0.00 O ATOM 991 CB CYS A 136 70.462 -0.553 0.955 1.00 0.00 C ATOM 992 SG CYS A 136 71.954 -0.584 -0.123 1.00 0.00 S ATOM 0 H CYS A 136 69.050 0.487 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 136 69.028 0.644 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 136 70.755 -0.944 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 136 69.741 -1.254 0.534 1.00 0.00 H new ATOM 0 HG CYS A 136 71.773 0.208 -1.138 1.00 0.00 H new ATOM 997 N MET A 137 71.351 1.738 2.749 1.00 0.00 N ATOM 998 CA MET A 137 72.336 2.743 3.272 1.00 0.00 C ATOM 999 C MET A 137 73.331 3.187 2.229 1.00 0.00 C ATOM 1000 O MET A 137 73.604 4.377 2.083 1.00 0.00 O ATOM 1001 CB MET A 137 73.110 2.182 4.434 1.00 0.00 C ATOM 1002 CG MET A 137 72.261 1.765 5.570 1.00 0.00 C ATOM 1003 SD MET A 137 73.187 0.922 6.854 1.00 0.00 S ATOM 1004 CE MET A 137 73.691 -0.530 5.918 1.00 0.00 C ATOM 0 H MET A 137 71.214 0.939 3.368 1.00 0.00 H new ATOM 0 HA MET A 137 71.741 3.603 3.580 1.00 0.00 H new ATOM 0 HB2 MET A 137 73.690 1.325 4.092 1.00 0.00 H new ATOM 0 HB3 MET A 137 73.822 2.931 4.780 1.00 0.00 H new ATOM 0 HG2 MET A 137 71.774 2.642 5.996 1.00 0.00 H new ATOM 0 HG3 MET A 137 71.472 1.108 5.206 1.00 0.00 H new ATOM 0 HE1 MET A 137 73.391 -1.431 6.454 1.00 0.00 H new ATOM 0 HE2 MET A 137 73.214 -0.515 4.938 1.00 0.00 H new ATOM 0 HE3 MET A 137 74.774 -0.525 5.794 1.00 0.00 H new ATOM 1014 N SER A 138 73.835 2.242 1.513 1.00 0.00 N ATOM 1015 CA SER A 138 74.817 2.513 0.479 1.00 0.00 C ATOM 1016 C SER A 138 74.208 3.368 -0.660 1.00 0.00 C ATOM 1017 O SER A 138 74.863 4.255 -1.209 1.00 0.00 O ATOM 1018 CB SER A 138 75.363 1.192 -0.070 1.00 0.00 C ATOM 1019 OG SER A 138 75.865 0.374 0.991 1.00 0.00 O ATOM 0 H SER A 138 73.590 1.257 1.614 1.00 0.00 H new ATOM 0 HA SER A 138 75.636 3.084 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 138 74.575 0.661 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 138 76.157 1.392 -0.789 1.00 0.00 H new ATOM 0 HG SER A 138 76.208 -0.466 0.622 1.00 0.00 H new ATOM 1025 N CYS A 139 72.943 3.122 -0.950 1.00 0.00 N ATOM 1026 CA CYS A 139 72.256 3.710 -2.016 1.00 0.00 C ATOM 1027 C CYS A 139 71.457 4.948 -1.658 1.00 0.00 C ATOM 1028 O CYS A 139 71.126 5.751 -2.515 1.00 0.00 O ATOM 1029 CB CYS A 139 71.428 2.667 -2.581 1.00 0.00 C ATOM 1030 SG CYS A 139 72.399 1.308 -3.201 1.00 0.00 S ATOM 0 H CYS A 139 72.369 2.476 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 139 72.977 4.096 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 139 70.736 2.302 -1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 139 70.825 3.081 -3.389 1.00 0.00 H new ATOM 0 HG CYS A 139 71.739 0.696 -4.139 1.00 0.00 H new