USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 725 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 82 HIS :FLIP no HD1:sc= -1.61 F(o=-5.9!,f=-5.1) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -3.45! K(o=-5.1!,f=-6.9) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.0422 X(o=-5.1,f=-5.3) USER MOD Set 2.1: A 45 THR OG1 : rot 54:sc= 0.696 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.369 F(o=0.046,f=1.1) USER MOD Set 3.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 65 HIS :FLIP no HD1:sc= -1.58 F(o=-2.9,f=-1.6) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.22! C(o=-4.2!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -36:sc= -1.42 USER MOD Single : A 25 LYS NZ :NH3+ 172:sc=-0.00655 (180deg=-0.103) USER MOD Single : A 30 GLN : amide:sc= -2.8! C(o=-2.8!,f=-6!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 19:sc= 0.881 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 167:sc= -0.0266 (180deg=-0.204) USER MOD Single : A 56 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 58 THR OG1 : rot -131:sc= -3.31! USER MOD Single : A 67 GLN : amide:sc= -4.7! X(o=-4.7!,f=-4.3) USER MOD Single : A 68 THR OG1 : rot 95:sc= 0.0218 USER MOD Single : A 70 THR OG1 : rot -71:sc= 1.55 USER MOD Single : A 73 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0611 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0154 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.827 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.231 F(o=-0.87,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.426 5.345 -7.056 1.00 0.30 N ATOM 60 CA LEU A 6 -11.569 4.522 -7.894 1.00 0.23 C ATOM 61 C LEU A 6 -11.309 3.177 -7.230 1.00 0.22 C ATOM 62 O LEU A 6 -11.775 2.139 -7.701 1.00 0.31 O ATOM 63 CB LEU A 6 -10.251 5.261 -8.125 1.00 0.21 C ATOM 64 CG LEU A 6 -9.061 4.435 -8.620 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.335 3.850 -9.998 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.814 5.307 -8.639 1.00 0.29 C ATOM 0 HA LEU A 6 -12.061 4.338 -8.849 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.433 6.057 -8.847 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.964 5.739 -7.189 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.903 3.600 -7.938 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.473 3.268 -10.324 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.212 3.204 -9.951 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.517 4.658 -10.707 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.965 4.721 -8.991 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.972 6.154 -9.307 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.610 5.672 -7.632 1.00 0.29 H new ATOM 78 N LEU A 7 -10.580 3.201 -6.127 1.00 0.16 N ATOM 79 CA LEU A 7 -10.235 1.976 -5.432 1.00 0.15 C ATOM 80 C LEU A 7 -11.390 1.482 -4.586 1.00 0.20 C ATOM 81 O LEU A 7 -11.609 0.290 -4.470 1.00 0.22 O ATOM 82 CB LEU A 7 -9.014 2.189 -4.554 1.00 0.14 C ATOM 83 CG LEU A 7 -7.901 1.169 -4.769 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.381 -0.200 -4.324 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.481 1.137 -6.231 1.00 0.19 C ATOM 0 H LEU A 7 -10.218 4.052 -5.696 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.010 1.221 -6.185 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.617 3.187 -4.740 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.322 2.158 -3.509 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.033 1.456 -4.175 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.587 -0.931 -4.477 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.646 -0.167 -3.267 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.255 -0.487 -4.908 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.686 0.403 -6.365 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.336 0.863 -6.849 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.120 2.122 -6.527 1.00 0.19 H new ATOM 97 N THR A 8 -12.132 2.407 -4.017 1.00 0.24 N ATOM 98 CA THR A 8 -13.258 2.084 -3.146 1.00 0.31 C ATOM 99 C THR A 8 -14.249 1.148 -3.843 1.00 0.35 C ATOM 100 O THR A 8 -14.826 0.254 -3.221 1.00 0.38 O ATOM 101 CB THR A 8 -13.962 3.378 -2.706 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.127 4.088 -1.784 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.320 3.111 -2.078 1.00 0.45 C ATOM 0 H THR A 8 -11.977 3.408 -4.141 1.00 0.24 H new ATOM 0 HA THR A 8 -12.875 1.566 -2.267 1.00 0.31 H new ATOM 0 HB THR A 8 -14.132 3.981 -3.598 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.576 4.914 -1.505 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.777 4.056 -1.784 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.962 2.607 -2.800 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.196 2.479 -1.199 1.00 0.45 H new ATOM 111 N SER A 9 -14.396 1.334 -5.147 1.00 0.36 N ATOM 112 CA SER A 9 -15.275 0.501 -5.949 1.00 0.42 C ATOM 113 C SER A 9 -14.712 -0.918 -6.080 1.00 0.39 C ATOM 114 O SER A 9 -15.440 -1.861 -6.393 1.00 0.43 O ATOM 115 CB SER A 9 -15.473 1.155 -7.313 1.00 0.49 C ATOM 116 OG SER A 9 -16.240 2.342 -7.192 1.00 1.16 O ATOM 0 H SER A 9 -13.913 2.061 -5.674 1.00 0.36 H new ATOM 0 HA SER A 9 -16.244 0.414 -5.458 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.504 1.386 -7.756 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.974 0.459 -7.986 1.00 0.49 H new ATOM 0 HG SER A 9 -16.355 2.749 -8.076 1.00 1.16 H new ATOM 122 N LYS A 10 -13.416 -1.062 -5.826 1.00 0.33 N ATOM 123 CA LYS A 10 -12.786 -2.366 -5.757 1.00 0.31 C ATOM 124 C LYS A 10 -13.189 -3.067 -4.479 1.00 0.28 C ATOM 125 O LYS A 10 -13.769 -4.150 -4.511 1.00 0.29 O ATOM 126 CB LYS A 10 -11.262 -2.240 -5.775 1.00 0.27 C ATOM 127 CG LYS A 10 -10.532 -3.559 -5.957 1.00 0.34 C ATOM 128 CD LYS A 10 -10.600 -4.069 -7.393 1.00 0.75 C ATOM 129 CE LYS A 10 -11.944 -4.706 -7.728 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.839 -5.675 -8.850 1.00 0.77 N ATOM 0 H LYS A 10 -12.780 -0.281 -5.664 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.113 -2.939 -6.625 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.974 -1.564 -6.580 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.935 -1.782 -4.841 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.488 -3.436 -5.667 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.963 -4.305 -5.289 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.414 -3.241 -8.077 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.807 -4.799 -7.553 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.334 -5.214 -6.846 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.659 -3.926 -7.989 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.775 -6.084 -9.044 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.492 -5.186 -9.700 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.176 -6.434 -8.592 1.00 0.77 H new ATOM 144 N LEU A 11 -12.891 -2.423 -3.356 1.00 0.24 N ATOM 145 CA LEU A 11 -13.124 -3.010 -2.036 1.00 0.23 C ATOM 146 C LEU A 11 -14.588 -3.350 -1.840 1.00 0.27 C ATOM 147 O LEU A 11 -14.927 -4.243 -1.067 1.00 0.28 O ATOM 148 CB LEU A 11 -12.663 -2.075 -0.912 1.00 0.21 C ATOM 149 CG LEU A 11 -11.186 -1.683 -0.941 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.355 -2.827 -1.482 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.976 -0.429 -1.768 1.00 0.19 C ATOM 0 H LEU A 11 -12.485 -1.488 -3.331 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.535 -3.926 -1.990 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.262 -1.165 -0.952 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.874 -2.554 0.044 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.864 -1.469 0.078 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.304 -2.537 -1.499 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.480 -3.702 -0.844 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.681 -3.067 -2.494 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.917 -0.170 -1.774 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.312 -0.607 -2.790 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.548 0.392 -1.336 1.00 0.19 H new ATOM 163 N ALA A 12 -15.447 -2.636 -2.544 1.00 0.30 N ATOM 164 CA ALA A 12 -16.877 -2.907 -2.526 1.00 0.35 C ATOM 165 C ALA A 12 -17.170 -4.343 -2.960 1.00 0.36 C ATOM 166 O ALA A 12 -18.156 -4.948 -2.533 1.00 0.40 O ATOM 167 CB ALA A 12 -17.593 -1.928 -3.440 1.00 0.38 C ATOM 0 H ALA A 12 -15.177 -1.855 -3.142 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.240 -2.784 -1.506 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.664 -2.133 -3.425 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.413 -0.910 -3.095 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.217 -2.038 -4.457 1.00 0.38 H new ATOM 173 N GLY A 13 -16.304 -4.879 -3.809 1.00 0.35 N ATOM 174 CA GLY A 13 -16.465 -6.237 -4.285 1.00 0.37 C ATOM 175 C GLY A 13 -15.775 -7.252 -3.396 1.00 0.34 C ATOM 176 O GLY A 13 -15.969 -8.457 -3.554 1.00 0.38 O ATOM 0 H GLY A 13 -15.487 -4.393 -4.179 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.527 -6.474 -4.344 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.065 -6.314 -5.296 1.00 0.37 H new ATOM 180 N LEU A 14 -14.965 -6.775 -2.460 1.00 0.29 N ATOM 181 CA LEU A 14 -14.236 -7.650 -1.565 1.00 0.26 C ATOM 182 C LEU A 14 -14.847 -7.677 -0.196 1.00 0.26 C ATOM 183 O LEU A 14 -15.766 -6.924 0.134 1.00 0.29 O ATOM 184 CB LEU A 14 -12.797 -7.193 -1.388 1.00 0.23 C ATOM 185 CG LEU A 14 -11.871 -7.371 -2.575 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.346 -8.506 -3.463 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.747 -6.065 -3.315 1.00 0.24 C ATOM 0 H LEU A 14 -14.799 -5.781 -2.304 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.276 -8.638 -2.024 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.807 -6.136 -1.121 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.371 -7.732 -0.542 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.876 -7.651 -2.228 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.667 -8.615 -4.308 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.365 -9.433 -2.890 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.349 -8.286 -3.830 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.081 -6.192 -4.169 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.730 -5.750 -3.665 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.340 -5.306 -2.647 1.00 0.24 H new ATOM 199 N THR A 15 -14.309 -8.568 0.584 1.00 0.25 N ATOM 200 CA THR A 15 -14.515 -8.585 2.005 1.00 0.26 C ATOM 201 C THR A 15 -13.275 -7.986 2.624 1.00 0.24 C ATOM 202 O THR A 15 -12.266 -7.890 1.931 1.00 0.21 O ATOM 203 CB THR A 15 -14.716 -10.026 2.498 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.498 -10.772 2.344 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.812 -10.695 1.692 1.00 0.31 C ATOM 0 H THR A 15 -13.704 -9.317 0.246 1.00 0.25 H new ATOM 0 HA THR A 15 -15.405 -8.020 2.281 1.00 0.26 H new ATOM 0 HB THR A 15 -14.997 -10.001 3.551 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.634 -11.689 2.662 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.951 -11.717 2.045 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.742 -10.140 1.812 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.532 -10.710 0.639 1.00 0.31 H new ATOM 213 N ALA A 16 -13.327 -7.580 3.883 1.00 0.26 N ATOM 214 CA ALA A 16 -12.178 -6.940 4.525 1.00 0.26 C ATOM 215 C ALA A 16 -10.879 -7.689 4.230 1.00 0.23 C ATOM 216 O ALA A 16 -9.860 -7.074 3.943 1.00 0.23 O ATOM 217 CB ALA A 16 -12.406 -6.831 6.024 1.00 0.31 C ATOM 0 H ALA A 16 -14.146 -7.679 4.482 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.078 -5.937 4.110 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.544 -6.353 6.489 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.298 -6.234 6.214 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.540 -7.827 6.445 1.00 0.31 H new ATOM 223 N THR A 17 -10.942 -9.016 4.250 1.00 0.24 N ATOM 224 CA THR A 17 -9.787 -9.856 3.972 1.00 0.24 C ATOM 225 C THR A 17 -9.316 -9.720 2.520 1.00 0.22 C ATOM 226 O THR A 17 -8.121 -9.602 2.257 1.00 0.28 O ATOM 227 CB THR A 17 -10.108 -11.332 4.279 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.431 -11.486 5.668 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.938 -12.232 3.928 1.00 0.30 C ATOM 0 H THR A 17 -11.794 -9.537 4.459 1.00 0.24 H new ATOM 0 HA THR A 17 -8.979 -9.517 4.620 1.00 0.24 H new ATOM 0 HB THR A 17 -10.963 -11.623 3.669 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.635 -12.426 5.854 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.194 -13.267 4.155 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.713 -12.139 2.865 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.065 -11.938 4.511 1.00 0.30 H new ATOM 237 N GLU A 18 -10.245 -9.731 1.577 1.00 0.20 N ATOM 238 CA GLU A 18 -9.903 -9.614 0.183 1.00 0.19 C ATOM 239 C GLU A 18 -9.486 -8.186 -0.141 1.00 0.17 C ATOM 240 O GLU A 18 -8.678 -7.952 -1.036 1.00 0.16 O ATOM 241 CB GLU A 18 -11.090 -10.035 -0.663 1.00 0.23 C ATOM 242 CG GLU A 18 -11.537 -11.462 -0.436 1.00 0.27 C ATOM 243 CD GLU A 18 -12.760 -11.810 -1.254 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.655 -12.689 -2.131 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.829 -11.200 -1.030 1.00 0.43 O ATOM 0 H GLU A 18 -11.244 -9.821 1.761 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.060 -10.268 -0.040 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.926 -9.367 -0.455 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.835 -9.909 -1.715 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.724 -12.142 -0.692 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.754 -11.610 0.622 1.00 0.27 H new ATOM 252 N GLN A 19 -10.044 -7.237 0.600 1.00 0.16 N ATOM 253 CA GLN A 19 -9.654 -5.844 0.496 1.00 0.16 C ATOM 254 C GLN A 19 -8.202 -5.688 0.902 1.00 0.15 C ATOM 255 O GLN A 19 -7.468 -4.875 0.339 1.00 0.17 O ATOM 256 CB GLN A 19 -10.548 -5.001 1.390 1.00 0.18 C ATOM 257 CG GLN A 19 -12.002 -5.104 1.007 1.00 0.20 C ATOM 258 CD GLN A 19 -12.928 -4.412 1.976 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.618 -4.259 3.151 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.094 -4.030 1.492 1.00 0.24 N ATOM 0 H GLN A 19 -10.777 -7.414 1.287 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.766 -5.508 -0.535 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.424 -5.318 2.426 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.233 -3.959 1.335 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.140 -4.674 0.015 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.279 -6.156 0.940 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.310 -4.177 0.506 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.780 -3.587 2.104 1.00 0.24 H new ATOM 269 N ARG A 20 -7.797 -6.473 1.892 1.00 0.18 N ATOM 270 CA ARG A 20 -6.383 -6.577 2.232 1.00 0.22 C ATOM 271 C ARG A 20 -5.633 -7.075 1.019 1.00 0.18 C ATOM 272 O ARG A 20 -4.696 -6.447 0.548 1.00 0.24 O ATOM 273 CB ARG A 20 -6.128 -7.583 3.351 1.00 0.38 C ATOM 274 CG ARG A 20 -7.145 -7.569 4.461 1.00 0.64 C ATOM 275 CD ARG A 20 -6.809 -8.617 5.501 1.00 0.46 C ATOM 276 NE ARG A 20 -7.749 -8.625 6.614 1.00 0.96 N ATOM 277 CZ ARG A 20 -7.653 -9.451 7.653 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.662 -10.331 7.713 1.00 0.94 N ATOM 279 NH2 ARG A 20 -8.540 -9.388 8.637 1.00 1.77 N ATOM 0 H ARG A 20 -8.419 -7.041 2.468 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.054 -5.590 2.558 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.096 -8.584 2.920 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.144 -7.388 3.777 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.172 -6.583 4.925 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.139 -7.757 4.054 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -6.800 -9.600 5.031 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -5.803 -8.437 5.881 1.00 0.46 H new ATOM 0 HE ARG A 20 -8.523 -7.961 6.596 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -5.973 -10.375 6.962 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.589 -10.964 8.510 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -9.297 -8.706 8.598 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -8.465 -10.022 9.433 1.00 1.77 H new ATOM 293 N ALA A 21 -6.112 -8.198 0.505 1.00 0.19 N ATOM 294 CA ALA A 21 -5.428 -8.952 -0.539 1.00 0.19 C ATOM 295 C ALA A 21 -5.183 -8.127 -1.792 1.00 0.16 C ATOM 296 O ALA A 21 -4.132 -8.239 -2.423 1.00 0.19 O ATOM 297 CB ALA A 21 -6.236 -10.191 -0.882 1.00 0.21 C ATOM 0 H ALA A 21 -6.994 -8.616 0.802 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.450 -9.236 -0.150 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.725 -10.754 -1.662 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.341 -10.814 0.006 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.223 -9.895 -1.236 1.00 0.21 H new ATOM 303 N VAL A 22 -6.147 -7.294 -2.141 1.00 0.12 N ATOM 304 CA VAL A 22 -6.085 -6.549 -3.387 1.00 0.12 C ATOM 305 C VAL A 22 -5.049 -5.434 -3.341 1.00 0.08 C ATOM 306 O VAL A 22 -4.297 -5.254 -4.295 1.00 0.10 O ATOM 307 CB VAL A 22 -7.462 -5.979 -3.794 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.397 -7.104 -4.200 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.074 -5.171 -2.659 1.00 0.16 C ATOM 0 H VAL A 22 -6.981 -7.116 -1.581 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.776 -7.266 -4.148 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.317 -5.314 -4.646 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.364 -6.689 -4.484 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.971 -7.644 -5.046 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.528 -7.788 -3.362 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.043 -4.781 -2.971 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.205 -5.811 -1.786 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.414 -4.342 -2.405 1.00 0.16 H new ATOM 319 N THR A 23 -4.983 -4.679 -2.254 1.00 0.06 N ATOM 320 CA THR A 23 -3.963 -3.654 -2.172 1.00 0.04 C ATOM 321 C THR A 23 -2.732 -4.132 -1.441 1.00 0.05 C ATOM 322 O THR A 23 -1.729 -3.458 -1.447 1.00 0.11 O ATOM 323 CB THR A 23 -4.454 -2.329 -1.599 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.373 -1.401 -1.518 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.100 -2.488 -0.242 1.00 0.05 C ATOM 0 H THR A 23 -5.601 -4.754 -1.446 1.00 0.06 H new ATOM 0 HA THR A 23 -3.691 -3.454 -3.208 1.00 0.04 H new ATOM 0 HB THR A 23 -5.218 -1.950 -2.277 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.550 -1.877 -1.280 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.431 -1.515 0.120 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.957 -3.156 -0.323 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.378 -2.908 0.458 1.00 0.05 H new ATOM 333 N ARG A 24 -2.784 -5.310 -0.846 1.00 0.04 N ATOM 334 CA ARG A 24 -1.555 -5.982 -0.438 1.00 0.05 C ATOM 335 C ARG A 24 -0.798 -6.324 -1.702 1.00 0.08 C ATOM 336 O ARG A 24 0.392 -6.621 -1.693 1.00 0.17 O ATOM 337 CB ARG A 24 -1.864 -7.244 0.369 1.00 0.06 C ATOM 338 CG ARG A 24 -0.642 -8.074 0.714 1.00 0.17 C ATOM 339 CD ARG A 24 -0.976 -9.551 0.713 1.00 0.27 C ATOM 340 NE ARG A 24 0.203 -10.393 0.902 1.00 1.17 N ATOM 341 CZ ARG A 24 0.629 -11.290 0.010 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.026 -11.468 -1.131 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.710 -12.010 0.265 1.00 2.38 N ATOM 0 H ARG A 24 -3.644 -5.817 -0.636 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.959 -5.335 0.206 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.368 -6.958 1.292 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.562 -7.862 -0.196 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.152 -7.876 -0.006 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.264 -7.783 1.694 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.696 -9.758 1.505 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.456 -9.811 -0.230 1.00 0.27 H new ATOM 0 HE ARG A 24 0.732 -10.289 1.768 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.861 -10.917 -1.331 1.00 1.37 H new ATOM 0 HH12 ARG A 24 0.306 -12.155 -1.808 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.215 -11.879 1.141 1.00 2.38 H new ATOM 0 HH22 ARG A 24 2.038 -12.696 -0.415 1.00 2.38 H new ATOM 357 N LYS A 25 -1.533 -6.234 -2.794 1.00 0.05 N ATOM 358 CA LYS A 25 -1.024 -6.416 -4.111 1.00 0.08 C ATOM 359 C LYS A 25 -0.806 -5.037 -4.760 1.00 0.07 C ATOM 360 O LYS A 25 0.117 -4.860 -5.553 1.00 0.11 O ATOM 361 CB LYS A 25 -2.037 -7.280 -4.870 1.00 0.12 C ATOM 362 CG LYS A 25 -2.015 -7.138 -6.373 1.00 0.22 C ATOM 363 CD LYS A 25 -0.687 -7.566 -6.977 1.00 0.50 C ATOM 364 CE LYS A 25 -0.722 -7.510 -8.495 1.00 0.68 C ATOM 365 NZ LYS A 25 -0.956 -6.131 -9.000 1.00 1.33 N ATOM 0 H LYS A 25 -2.531 -6.025 -2.772 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.059 -6.922 -4.120 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.857 -8.325 -4.619 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.037 -7.034 -4.514 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.817 -7.738 -6.804 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.215 -6.100 -6.640 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.108 -6.919 -6.606 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.449 -8.580 -6.655 1.00 0.50 H new ATOM 0 HE2 LYS A 25 0.221 -7.886 -8.893 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.509 -8.169 -8.863 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.838 -6.115 -10.033 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.922 -5.832 -8.757 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.272 -5.481 -8.563 1.00 1.33 H new ATOM 379 N LEU A 26 -1.647 -4.049 -4.403 1.00 0.04 N ATOM 380 CA LEU A 26 -1.492 -2.680 -4.906 1.00 0.04 C ATOM 381 C LEU A 26 -0.304 -1.966 -4.259 1.00 0.04 C ATOM 382 O LEU A 26 0.564 -1.480 -4.974 1.00 0.04 O ATOM 383 CB LEU A 26 -2.800 -1.890 -4.714 1.00 0.04 C ATOM 384 CG LEU A 26 -2.791 -0.408 -5.106 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.251 0.419 -3.958 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.005 -0.169 -6.385 1.00 0.04 C ATOM 0 H LEU A 26 -2.437 -4.177 -3.770 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.278 -2.736 -5.973 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.581 -2.386 -5.290 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.085 -1.959 -3.664 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.816 -0.097 -5.310 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.246 1.472 -4.239 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.883 0.281 -3.081 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.235 0.100 -3.726 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.022 0.893 -6.629 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.974 -0.492 -6.244 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.455 -0.736 -7.200 1.00 0.04 H new ATOM 398 N VAL A 27 -0.255 -1.893 -2.922 1.00 0.04 N ATOM 399 CA VAL A 27 0.869 -1.237 -2.245 1.00 0.04 C ATOM 400 C VAL A 27 2.166 -1.889 -2.698 1.00 0.05 C ATOM 401 O VAL A 27 3.191 -1.236 -2.884 1.00 0.05 O ATOM 402 CB VAL A 27 0.778 -1.294 -0.695 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.605 -2.712 -0.200 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.023 -0.686 -0.064 1.00 0.05 C ATOM 0 H VAL A 27 -0.967 -2.273 -2.298 1.00 0.04 H new ATOM 0 HA VAL A 27 0.837 -0.183 -2.520 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.098 -0.717 -0.401 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.545 -2.713 0.888 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.311 -3.133 -0.614 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.456 -3.314 -0.517 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.941 -0.735 1.022 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.903 -1.242 -0.387 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.117 0.355 -0.374 1.00 0.05 H new ATOM 414 N LEU A 28 2.065 -3.188 -2.902 1.00 0.05 N ATOM 415 CA LEU A 28 3.143 -3.990 -3.412 1.00 0.05 C ATOM 416 C LEU A 28 3.542 -3.493 -4.791 1.00 0.05 C ATOM 417 O LEU A 28 4.701 -3.208 -5.056 1.00 0.06 O ATOM 418 CB LEU A 28 2.663 -5.438 -3.481 1.00 0.06 C ATOM 419 CG LEU A 28 3.700 -6.511 -3.192 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.453 -6.172 -1.930 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.011 -7.859 -3.051 1.00 0.06 C ATOM 0 H LEU A 28 1.214 -3.718 -2.713 1.00 0.05 H new ATOM 0 HA LEU A 28 4.015 -3.921 -2.762 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.841 -5.559 -2.775 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.257 -5.616 -4.477 1.00 0.06 H new ATOM 0 HG LEU A 28 4.410 -6.560 -4.017 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.194 -6.946 -1.730 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.954 -5.212 -2.052 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.755 -6.113 -1.095 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.755 -8.628 -2.844 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.294 -7.817 -2.231 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.489 -8.099 -3.977 1.00 0.06 H new ATOM 433 N ASP A 29 2.544 -3.334 -5.637 1.00 0.04 N ATOM 434 CA ASP A 29 2.747 -2.930 -7.025 1.00 0.05 C ATOM 435 C ASP A 29 3.335 -1.535 -7.081 1.00 0.03 C ATOM 436 O ASP A 29 4.220 -1.244 -7.882 1.00 0.04 O ATOM 437 CB ASP A 29 1.417 -2.943 -7.765 1.00 0.07 C ATOM 438 CG ASP A 29 1.577 -2.821 -9.265 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.773 -3.860 -9.929 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.483 -1.695 -9.795 1.00 0.29 O ATOM 0 H ASP A 29 1.566 -3.480 -5.387 1.00 0.04 H new ATOM 0 HA ASP A 29 3.436 -3.631 -7.497 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.888 -3.868 -7.535 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.797 -2.123 -7.403 1.00 0.07 H new ATOM 445 N GLN A 30 2.818 -0.674 -6.226 1.00 0.03 N ATOM 446 CA GLN A 30 3.303 0.681 -6.109 1.00 0.03 C ATOM 447 C GLN A 30 4.742 0.702 -5.662 1.00 0.03 C ATOM 448 O GLN A 30 5.571 1.389 -6.246 1.00 0.04 O ATOM 449 CB GLN A 30 2.461 1.422 -5.103 1.00 0.03 C ATOM 450 CG GLN A 30 0.983 1.415 -5.433 1.00 0.04 C ATOM 451 CD GLN A 30 0.694 1.915 -6.833 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.487 3.105 -7.049 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.680 1.004 -7.792 1.00 0.06 N ATOM 0 H GLN A 30 2.049 -0.898 -5.594 1.00 0.03 H new ATOM 0 HA GLN A 30 3.236 1.160 -7.086 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.608 0.977 -4.119 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.807 2.454 -5.041 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.596 0.402 -5.327 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.451 2.037 -4.713 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.857 0.025 -7.568 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.492 1.281 -8.756 1.00 0.06 H new ATOM 462 N ALA A 31 5.022 -0.066 -4.626 1.00 0.02 N ATOM 463 CA ALA A 31 6.367 -0.177 -4.079 1.00 0.03 C ATOM 464 C ALA A 31 7.301 -0.702 -5.138 1.00 0.03 C ATOM 465 O ALA A 31 8.477 -0.350 -5.199 1.00 0.04 O ATOM 466 CB ALA A 31 6.353 -1.109 -2.885 1.00 0.03 C ATOM 0 H ALA A 31 4.327 -0.631 -4.138 1.00 0.02 H new ATOM 0 HA ALA A 31 6.713 0.805 -3.758 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.360 -1.192 -2.476 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.683 -0.713 -2.122 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.006 -2.094 -3.197 1.00 0.03 H new ATOM 472 N ALA A 32 6.737 -1.529 -5.986 1.00 0.03 N ATOM 473 CA ALA A 32 7.445 -2.096 -7.095 1.00 0.04 C ATOM 474 C ALA A 32 7.779 -1.009 -8.093 1.00 0.05 C ATOM 475 O ALA A 32 8.911 -0.906 -8.553 1.00 0.07 O ATOM 476 CB ALA A 32 6.580 -3.173 -7.719 1.00 0.05 C ATOM 0 H ALA A 32 5.764 -1.826 -5.920 1.00 0.03 H new ATOM 0 HA ALA A 32 8.382 -2.544 -6.765 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.104 -3.616 -8.566 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.370 -3.945 -6.979 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.643 -2.734 -8.062 1.00 0.05 H new ATOM 482 N SER A 33 6.798 -0.174 -8.379 1.00 0.05 N ATOM 483 CA SER A 33 6.973 0.943 -9.288 1.00 0.07 C ATOM 484 C SER A 33 8.116 1.830 -8.809 1.00 0.06 C ATOM 485 O SER A 33 8.933 2.305 -9.600 1.00 0.08 O ATOM 486 CB SER A 33 5.664 1.737 -9.348 1.00 0.10 C ATOM 487 OG SER A 33 5.837 2.992 -9.977 1.00 0.69 O ATOM 0 H SER A 33 5.859 -0.251 -7.989 1.00 0.05 H new ATOM 0 HA SER A 33 7.222 0.578 -10.285 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.914 1.160 -9.889 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.283 1.887 -8.338 1.00 0.10 H new ATOM 0 HG SER A 33 4.981 3.468 -9.998 1.00 0.69 H new ATOM 493 N VAL A 34 8.169 2.016 -7.499 1.00 0.04 N ATOM 494 CA VAL A 34 9.186 2.829 -6.868 1.00 0.04 C ATOM 495 C VAL A 34 10.538 2.198 -7.031 1.00 0.05 C ATOM 496 O VAL A 34 11.460 2.764 -7.617 1.00 0.07 O ATOM 497 CB VAL A 34 8.938 2.931 -5.365 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.839 3.969 -4.739 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.502 3.236 -5.084 1.00 0.04 C ATOM 0 H VAL A 34 7.503 1.604 -6.845 1.00 0.04 H new ATOM 0 HA VAL A 34 9.148 3.811 -7.340 1.00 0.04 H new ATOM 0 HB VAL A 34 9.174 1.965 -4.918 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.643 4.023 -3.668 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.881 3.694 -4.904 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.644 4.941 -5.193 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.348 3.304 -4.007 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.234 4.184 -5.549 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.875 2.442 -5.490 1.00 0.04 H new ATOM 509 N LEU A 35 10.624 1.004 -6.490 1.00 0.04 N ATOM 510 CA LEU A 35 11.870 0.296 -6.354 1.00 0.06 C ATOM 511 C LEU A 35 12.519 -0.052 -7.689 1.00 0.08 C ATOM 512 O LEU A 35 13.737 -0.217 -7.760 1.00 0.12 O ATOM 513 CB LEU A 35 11.598 -0.954 -5.550 1.00 0.05 C ATOM 514 CG LEU A 35 11.951 -0.902 -4.066 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.952 0.520 -3.516 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.944 -1.742 -3.326 1.00 0.06 C ATOM 0 H LEU A 35 9.818 0.493 -6.128 1.00 0.04 H new ATOM 0 HA LEU A 35 12.585 0.946 -5.849 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.538 -1.193 -5.640 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.150 -1.777 -6.003 1.00 0.05 H new ATOM 0 HG LEU A 35 12.962 -1.285 -3.931 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.209 0.500 -2.457 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.685 1.119 -4.056 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.962 0.959 -3.641 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.170 -1.725 -2.260 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.944 -1.341 -3.492 1.00 0.06 H new ATOM 0 HD23 LEU A 35 10.989 -2.768 -3.690 1.00 0.06 H new ATOM 528 N GLY A 36 11.726 -0.184 -8.741 1.00 0.08 N ATOM 529 CA GLY A 36 12.301 -0.487 -10.034 1.00 0.11 C ATOM 530 C GLY A 36 11.675 -1.695 -10.672 1.00 0.13 C ATOM 531 O GLY A 36 12.166 -2.204 -11.680 1.00 0.17 O ATOM 0 H GLY A 36 10.711 -0.089 -8.725 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.179 0.373 -10.693 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.372 -0.653 -9.922 1.00 0.11 H new ATOM 535 N TYR A 37 10.586 -2.143 -10.090 1.00 0.11 N ATOM 536 CA TYR A 37 9.995 -3.420 -10.433 1.00 0.14 C ATOM 537 C TYR A 37 8.803 -3.249 -11.358 1.00 0.17 C ATOM 538 O TYR A 37 8.245 -2.158 -11.480 1.00 0.24 O ATOM 539 CB TYR A 37 9.543 -4.115 -9.157 1.00 0.11 C ATOM 540 CG TYR A 37 10.581 -4.145 -8.069 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.194 -4.203 -6.749 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.938 -4.115 -8.360 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.121 -4.236 -5.738 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.879 -4.142 -7.357 1.00 0.13 C ATOM 545 CZ TYR A 37 12.468 -4.204 -6.044 1.00 0.12 C ATOM 546 OH TYR A 37 13.402 -4.240 -5.037 1.00 0.15 O ATOM 0 H TYR A 37 10.083 -1.633 -9.364 1.00 0.11 H new ATOM 0 HA TYR A 37 10.745 -4.018 -10.951 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.652 -3.613 -8.780 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.255 -5.139 -9.397 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.142 -4.223 -6.505 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.260 -4.070 -9.390 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.799 -4.287 -4.708 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.932 -4.115 -7.597 1.00 0.13 H new ATOM 0 HH TYR A 37 14.302 -4.211 -5.424 1.00 0.15 H new ATOM 556 N ALA A 38 8.407 -4.339 -11.991 1.00 0.21 N ATOM 557 CA ALA A 38 7.284 -4.321 -12.910 1.00 0.24 C ATOM 558 C ALA A 38 6.289 -5.417 -12.577 1.00 0.23 C ATOM 559 O ALA A 38 5.169 -5.428 -13.086 1.00 0.26 O ATOM 560 CB ALA A 38 7.774 -4.483 -14.337 1.00 0.33 C ATOM 0 H ALA A 38 8.849 -5.252 -11.884 1.00 0.21 H new ATOM 0 HA ALA A 38 6.780 -3.360 -12.810 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.923 -4.468 -15.018 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.451 -3.665 -14.584 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.301 -5.432 -14.435 1.00 0.33 H new ATOM 566 N SER A 39 6.687 -6.320 -11.693 1.00 0.21 N ATOM 567 CA SER A 39 5.877 -7.483 -11.376 1.00 0.23 C ATOM 568 C SER A 39 6.014 -7.831 -9.895 1.00 0.20 C ATOM 569 O SER A 39 5.811 -8.980 -9.498 1.00 0.25 O ATOM 570 CB SER A 39 6.321 -8.666 -12.241 1.00 0.32 C ATOM 571 OG SER A 39 6.268 -8.343 -13.622 1.00 1.15 O ATOM 0 H SER A 39 7.568 -6.268 -11.182 1.00 0.21 H new ATOM 0 HA SER A 39 4.831 -7.260 -11.584 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.337 -8.955 -11.972 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.681 -9.526 -12.041 1.00 0.32 H new ATOM 0 HG SER A 39 6.558 -9.116 -14.150 1.00 1.15 H new ATOM 577 N THR A 40 6.354 -6.818 -9.086 1.00 0.14 N ATOM 578 CA THR A 40 6.620 -6.986 -7.650 1.00 0.13 C ATOM 579 C THR A 40 7.582 -8.143 -7.395 1.00 0.16 C ATOM 580 O THR A 40 7.476 -8.857 -6.398 1.00 0.22 O ATOM 581 CB THR A 40 5.317 -7.176 -6.831 1.00 0.14 C ATOM 582 OG1 THR A 40 4.543 -8.270 -7.338 1.00 0.18 O ATOM 583 CG2 THR A 40 4.482 -5.909 -6.863 1.00 0.11 C ATOM 0 H THR A 40 6.453 -5.856 -9.410 1.00 0.14 H new ATOM 0 HA THR A 40 7.091 -6.063 -7.311 1.00 0.13 H new ATOM 0 HB THR A 40 5.602 -7.397 -5.802 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.113 -8.847 -7.889 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.571 -6.059 -6.284 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.053 -5.086 -6.434 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.221 -5.671 -7.894 1.00 0.11 H new ATOM 591 N GLU A 41 8.542 -8.284 -8.300 1.00 0.21 N ATOM 592 CA GLU A 41 9.444 -9.428 -8.330 1.00 0.26 C ATOM 593 C GLU A 41 10.286 -9.568 -7.060 1.00 0.25 C ATOM 594 O GLU A 41 10.482 -10.676 -6.569 1.00 0.40 O ATOM 595 CB GLU A 41 10.356 -9.350 -9.563 1.00 0.37 C ATOM 596 CG GLU A 41 10.971 -7.979 -9.808 1.00 0.47 C ATOM 597 CD GLU A 41 10.150 -7.140 -10.769 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.046 -6.702 -10.391 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.605 -6.910 -11.906 1.00 1.58 O ATOM 0 H GLU A 41 8.718 -7.603 -9.039 1.00 0.21 H new ATOM 0 HA GLU A 41 8.817 -10.317 -8.387 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.158 -10.080 -9.452 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.781 -9.639 -10.443 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.065 -7.451 -8.859 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.978 -8.102 -10.206 1.00 0.47 H new ATOM 606 N SER A 42 10.773 -8.462 -6.519 1.00 0.27 N ATOM 607 CA SER A 42 11.676 -8.531 -5.376 1.00 0.32 C ATOM 608 C SER A 42 11.069 -7.894 -4.136 1.00 0.28 C ATOM 609 O SER A 42 11.762 -7.248 -3.351 1.00 0.41 O ATOM 610 CB SER A 42 13.003 -7.855 -5.724 1.00 0.45 C ATOM 611 OG SER A 42 13.539 -8.385 -6.925 1.00 1.23 O ATOM 0 H SER A 42 10.564 -7.518 -6.845 1.00 0.27 H new ATOM 0 HA SER A 42 11.851 -9.583 -5.149 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.852 -6.781 -5.831 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.713 -7.997 -4.910 1.00 0.45 H new ATOM 0 HG SER A 42 14.387 -7.938 -7.130 1.00 1.23 H new ATOM 617 N LEU A 43 9.775 -8.067 -3.964 1.00 0.16 N ATOM 618 CA LEU A 43 9.097 -7.508 -2.816 1.00 0.12 C ATOM 619 C LEU A 43 8.650 -8.560 -1.824 1.00 0.13 C ATOM 620 O LEU A 43 8.585 -9.752 -2.133 1.00 0.19 O ATOM 621 CB LEU A 43 7.905 -6.715 -3.287 1.00 0.09 C ATOM 622 CG LEU A 43 8.268 -5.450 -4.035 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.043 -4.858 -4.656 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.916 -4.457 -3.099 1.00 0.10 C ATOM 0 H LEU A 43 9.175 -8.588 -4.603 1.00 0.16 H new ATOM 0 HA LEU A 43 9.809 -6.867 -2.296 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.294 -7.345 -3.933 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.292 -6.453 -2.425 1.00 0.09 H new ATOM 0 HG LEU A 43 8.979 -5.696 -4.824 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.311 -3.948 -5.193 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.605 -5.574 -5.351 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.319 -4.620 -3.877 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.172 -3.552 -3.649 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.223 -4.209 -2.295 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.821 -4.893 -2.676 1.00 0.10 H new ATOM 636 N ASP A 44 8.325 -8.086 -0.635 1.00 0.10 N ATOM 637 CA ASP A 44 7.850 -8.932 0.440 1.00 0.12 C ATOM 638 C ASP A 44 6.717 -8.217 1.147 1.00 0.12 C ATOM 639 O ASP A 44 6.756 -6.998 1.308 1.00 0.19 O ATOM 640 CB ASP A 44 8.965 -9.204 1.447 1.00 0.14 C ATOM 641 CG ASP A 44 8.814 -10.538 2.143 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.626 -11.449 1.871 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.890 -10.684 2.971 1.00 0.29 O ATOM 0 H ASP A 44 8.384 -7.098 -0.389 1.00 0.10 H new ATOM 0 HA ASP A 44 7.514 -9.882 0.025 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.926 -9.174 0.934 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.976 -8.409 2.193 1.00 0.14 H new ATOM 648 N THR A 45 5.710 -8.955 1.565 1.00 0.09 N ATOM 649 CA THR A 45 4.603 -8.360 2.289 1.00 0.08 C ATOM 650 C THR A 45 4.751 -8.606 3.777 1.00 0.08 C ATOM 651 O THR A 45 4.027 -8.037 4.586 1.00 0.11 O ATOM 652 CB THR A 45 3.253 -8.914 1.818 1.00 0.09 C ATOM 653 OG1 THR A 45 3.323 -10.340 1.694 1.00 0.15 O ATOM 654 CG2 THR A 45 2.849 -8.296 0.496 1.00 0.09 C ATOM 0 H THR A 45 5.634 -9.961 1.418 1.00 0.09 H new ATOM 0 HA THR A 45 4.625 -7.289 2.088 1.00 0.08 H new ATOM 0 HB THR A 45 2.498 -8.657 2.561 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.639 -10.727 2.537 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.888 -8.704 0.182 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.764 -7.215 0.610 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.603 -8.523 -0.257 1.00 0.09 H new ATOM 662 N HIS A 46 5.703 -9.452 4.133 1.00 0.07 N ATOM 663 CA HIS A 46 5.925 -9.797 5.524 1.00 0.08 C ATOM 664 C HIS A 46 7.189 -9.113 6.026 1.00 0.08 C ATOM 665 O HIS A 46 7.551 -9.225 7.200 1.00 0.12 O ATOM 666 CB HIS A 46 6.037 -11.316 5.694 1.00 0.12 C ATOM 667 CG HIS A 46 4.812 -12.076 5.277 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.219 -12.196 4.067 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.064 -12.844 6.143 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.138 -13.027 4.223 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.066 -13.404 5.484 1.00 0.33 N flip ATOM 0 H HIS A 46 6.334 -9.912 3.477 1.00 0.07 H new ATOM 0 HA HIS A 46 5.074 -9.452 6.112 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.887 -11.673 5.113 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.250 -11.538 6.740 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.263 -12.969 7.197 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.457 -13.324 3.439 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.360 -14.023 5.883 1.00 0.33 H new ATOM 680 N GLU A 47 7.848 -8.388 5.127 1.00 0.08 N ATOM 681 CA GLU A 47 9.055 -7.658 5.462 1.00 0.08 C ATOM 682 C GLU A 47 8.799 -6.172 5.254 1.00 0.07 C ATOM 683 O GLU A 47 7.995 -5.786 4.402 1.00 0.07 O ATOM 684 CB GLU A 47 10.236 -8.166 4.624 1.00 0.10 C ATOM 685 CG GLU A 47 10.760 -7.200 3.571 1.00 0.12 C ATOM 686 CD GLU A 47 11.881 -7.813 2.756 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.875 -7.672 1.516 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.767 -8.465 3.353 1.00 0.57 O ATOM 0 H GLU A 47 7.559 -8.293 4.153 1.00 0.08 H new ATOM 0 HA GLU A 47 9.319 -7.820 6.507 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.054 -8.419 5.298 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.935 -9.089 4.127 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.946 -6.908 2.908 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.117 -6.292 4.056 1.00 0.12 H new ATOM 695 N SER A 48 9.461 -5.346 6.042 1.00 0.07 N ATOM 696 CA SER A 48 9.134 -3.933 6.097 1.00 0.07 C ATOM 697 C SER A 48 9.849 -3.159 4.998 1.00 0.06 C ATOM 698 O SER A 48 10.959 -3.502 4.605 1.00 0.09 O ATOM 699 CB SER A 48 9.511 -3.379 7.464 1.00 0.11 C ATOM 700 OG SER A 48 9.127 -4.276 8.494 1.00 0.54 O ATOM 0 H SER A 48 10.228 -5.628 6.652 1.00 0.07 H new ATOM 0 HA SER A 48 8.062 -3.818 5.940 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.586 -3.207 7.508 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.027 -2.414 7.617 1.00 0.11 H new ATOM 0 HG SER A 48 9.380 -3.902 9.364 1.00 0.54 H new ATOM 706 N PHE A 49 9.182 -2.103 4.521 1.00 0.05 N ATOM 707 CA PHE A 49 9.676 -1.254 3.427 1.00 0.05 C ATOM 708 C PHE A 49 11.085 -0.757 3.687 1.00 0.06 C ATOM 709 O PHE A 49 11.819 -0.437 2.755 1.00 0.06 O ATOM 710 CB PHE A 49 8.758 -0.059 3.221 1.00 0.05 C ATOM 711 CG PHE A 49 7.363 -0.426 2.831 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.995 -0.500 1.499 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.414 -0.681 3.797 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.701 -0.820 1.145 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.127 -1.000 3.451 1.00 0.05 C ATOM 716 CZ PHE A 49 4.768 -1.069 2.126 1.00 0.04 C ATOM 0 H PHE A 49 8.276 -1.809 4.885 1.00 0.05 H new ATOM 0 HA PHE A 49 9.688 -1.871 2.529 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.726 0.525 4.141 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.183 0.584 2.450 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.728 -0.305 0.730 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.688 -0.629 4.840 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.421 -0.875 0.103 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.394 -1.197 4.220 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.753 -1.319 1.854 1.00 0.04 H new ATOM 726 N LYS A 50 11.422 -0.638 4.958 1.00 0.07 N ATOM 727 CA LYS A 50 12.780 -0.389 5.385 1.00 0.09 C ATOM 728 C LYS A 50 13.745 -1.287 4.631 1.00 0.09 C ATOM 729 O LYS A 50 14.698 -0.820 4.007 1.00 0.13 O ATOM 730 CB LYS A 50 12.868 -0.679 6.875 1.00 0.14 C ATOM 731 CG LYS A 50 14.127 -0.161 7.540 1.00 1.25 C ATOM 732 CD LYS A 50 14.208 1.359 7.508 1.00 2.09 C ATOM 733 CE LYS A 50 13.112 2.004 8.346 1.00 2.22 C ATOM 734 NZ LYS A 50 13.210 1.631 9.785 1.00 2.98 N ATOM 0 H LYS A 50 10.754 -0.712 5.725 1.00 0.07 H new ATOM 0 HA LYS A 50 13.048 0.648 5.181 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.003 -0.239 7.370 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.808 -1.757 7.027 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.157 -0.503 8.574 1.00 1.25 H new ATOM 0 HG3 LYS A 50 15.000 -0.581 7.040 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.183 1.678 7.877 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.128 1.705 6.478 1.00 2.09 H new ATOM 0 HE2 LYS A 50 13.173 3.088 8.249 1.00 2.22 H new ATOM 0 HE3 LYS A 50 12.138 1.704 7.960 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.595 2.253 10.348 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 12.910 0.643 9.909 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.194 1.736 10.105 1.00 2.98 H new ATOM 748 N ASP A 51 13.458 -2.573 4.682 1.00 0.10 N ATOM 749 CA ASP A 51 14.268 -3.583 4.017 1.00 0.12 C ATOM 750 C ASP A 51 14.139 -3.465 2.500 1.00 0.12 C ATOM 751 O ASP A 51 15.083 -3.737 1.759 1.00 0.20 O ATOM 752 CB ASP A 51 13.843 -4.980 4.469 1.00 0.18 C ATOM 753 CG ASP A 51 14.886 -6.036 4.153 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.426 -6.662 5.086 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.173 -6.246 2.954 1.00 0.58 O ATOM 0 H ASP A 51 12.656 -2.951 5.186 1.00 0.10 H new ATOM 0 HA ASP A 51 15.311 -3.421 4.290 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.655 -4.969 5.543 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.904 -5.245 3.984 1.00 0.18 H new ATOM 760 N LEU A 52 12.971 -3.019 2.052 1.00 0.08 N ATOM 761 CA LEU A 52 12.682 -2.865 0.633 1.00 0.07 C ATOM 762 C LEU A 52 13.496 -1.723 0.055 1.00 0.08 C ATOM 763 O LEU A 52 13.659 -1.608 -1.160 1.00 0.11 O ATOM 764 CB LEU A 52 11.190 -2.606 0.421 1.00 0.06 C ATOM 765 CG LEU A 52 10.278 -3.839 0.474 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.362 -4.522 1.812 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.839 -3.462 0.210 1.00 0.08 C ATOM 0 H LEU A 52 12.198 -2.754 2.663 1.00 0.08 H new ATOM 0 HA LEU A 52 12.954 -3.787 0.119 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.854 -1.897 1.178 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.059 -2.124 -0.548 1.00 0.06 H new ATOM 0 HG LEU A 52 10.623 -4.523 -0.302 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.705 -5.392 1.818 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.388 -4.841 1.994 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.054 -3.829 2.594 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.215 -4.355 0.254 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.505 -2.749 0.964 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.757 -3.010 -0.778 1.00 0.08 H new ATOM 779 N GLY A 53 14.001 -0.883 0.942 1.00 0.06 N ATOM 780 CA GLY A 53 14.888 0.174 0.539 1.00 0.06 C ATOM 781 C GLY A 53 14.262 1.545 0.624 1.00 0.07 C ATOM 782 O GLY A 53 14.842 2.523 0.150 1.00 0.12 O ATOM 0 H GLY A 53 13.807 -0.919 1.943 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.779 0.150 1.166 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.214 -0.006 -0.485 1.00 0.06 H new ATOM 786 N PHE A 54 13.080 1.639 1.219 1.00 0.05 N ATOM 787 CA PHE A 54 12.400 2.918 1.311 1.00 0.05 C ATOM 788 C PHE A 54 13.017 3.830 2.370 1.00 0.07 C ATOM 789 O PHE A 54 13.699 3.372 3.288 1.00 0.12 O ATOM 790 CB PHE A 54 10.908 2.712 1.564 1.00 0.04 C ATOM 791 CG PHE A 54 10.222 2.094 0.390 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.666 2.892 -0.585 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.156 0.722 0.250 1.00 0.05 C ATOM 794 CE1 PHE A 54 9.057 2.339 -1.685 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.542 0.155 -0.843 1.00 0.06 C ATOM 796 CZ PHE A 54 8.992 0.965 -1.820 1.00 0.04 C ATOM 0 H PHE A 54 12.580 0.855 1.639 1.00 0.05 H new ATOM 0 HA PHE A 54 12.526 3.423 0.353 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.773 2.076 2.439 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.443 3.671 1.792 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.709 3.966 -0.483 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.591 0.087 1.007 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.629 2.977 -2.444 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.490 -0.920 -0.938 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.514 0.526 -2.684 1.00 0.04 H new ATOM 806 N ASP A 55 12.749 5.125 2.224 1.00 0.08 N ATOM 807 CA ASP A 55 13.300 6.159 3.100 1.00 0.12 C ATOM 808 C ASP A 55 12.517 7.452 2.870 1.00 0.09 C ATOM 809 O ASP A 55 11.433 7.414 2.292 1.00 0.08 O ATOM 810 CB ASP A 55 14.790 6.389 2.805 1.00 0.22 C ATOM 811 CG ASP A 55 15.516 7.102 3.937 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.008 6.420 4.855 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.587 8.351 3.920 1.00 1.05 O ATOM 0 H ASP A 55 12.140 5.490 1.491 1.00 0.08 H new ATOM 0 HA ASP A 55 13.210 5.841 4.139 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.271 5.428 2.620 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.888 6.975 1.891 1.00 0.22 H new ATOM 818 N SER A 56 13.080 8.589 3.261 1.00 0.12 N ATOM 819 CA SER A 56 12.432 9.886 3.079 1.00 0.13 C ATOM 820 C SER A 56 12.546 10.361 1.620 1.00 0.12 C ATOM 821 O SER A 56 12.706 11.548 1.339 1.00 0.14 O ATOM 822 CB SER A 56 13.045 10.908 4.039 1.00 0.18 C ATOM 823 OG SER A 56 14.461 10.886 3.978 1.00 1.18 O ATOM 0 H SER A 56 13.994 8.640 3.711 1.00 0.12 H new ATOM 0 HA SER A 56 11.371 9.783 3.306 1.00 0.13 H new ATOM 0 HB2 SER A 56 12.683 11.906 3.791 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.719 10.695 5.057 1.00 0.18 H new ATOM 0 HG SER A 56 14.826 11.550 4.600 1.00 1.18 H new ATOM 829 N LEU A 57 12.427 9.404 0.711 1.00 0.11 N ATOM 830 CA LEU A 57 12.512 9.627 -0.718 1.00 0.11 C ATOM 831 C LEU A 57 11.535 8.715 -1.441 1.00 0.08 C ATOM 832 O LEU A 57 10.521 9.155 -1.977 1.00 0.08 O ATOM 833 CB LEU A 57 13.918 9.297 -1.184 1.00 0.14 C ATOM 834 CG LEU A 57 15.027 10.023 -0.437 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.372 9.410 -0.768 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.013 11.506 -0.769 1.00 0.21 C ATOM 0 H LEU A 57 12.265 8.428 0.957 1.00 0.11 H new ATOM 0 HA LEU A 57 12.271 10.667 -0.936 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.075 8.223 -1.085 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.999 9.534 -2.245 1.00 0.14 H new ATOM 0 HG LEU A 57 14.854 9.915 0.634 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.156 9.939 -0.227 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.375 8.360 -0.476 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.554 9.489 -1.840 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.813 12.008 -0.225 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.162 11.640 -1.840 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.053 11.935 -0.480 1.00 0.21 H new ATOM 848 N THR A 58 11.847 7.429 -1.416 1.00 0.06 N ATOM 849 CA THR A 58 11.058 6.422 -2.099 1.00 0.05 C ATOM 850 C THR A 58 9.706 6.220 -1.436 1.00 0.04 C ATOM 851 O THR A 58 8.694 6.053 -2.114 1.00 0.04 O ATOM 852 CB THR A 58 11.815 5.092 -2.114 1.00 0.05 C ATOM 853 OG1 THR A 58 12.459 4.909 -0.849 1.00 0.07 O ATOM 854 CG2 THR A 58 12.844 5.061 -3.226 1.00 0.07 C ATOM 0 H THR A 58 12.656 7.056 -0.920 1.00 0.06 H new ATOM 0 HA THR A 58 10.889 6.771 -3.118 1.00 0.05 H new ATOM 0 HB THR A 58 11.105 4.285 -2.293 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.396 4.661 -0.992 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.366 4.104 -3.212 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.345 5.188 -4.187 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.562 5.868 -3.080 1.00 0.07 H new ATOM 862 N ALA A 59 9.692 6.228 -0.109 1.00 0.04 N ATOM 863 CA ALA A 59 8.452 6.119 0.635 1.00 0.04 C ATOM 864 C ALA A 59 7.505 7.230 0.233 1.00 0.04 C ATOM 865 O ALA A 59 6.295 7.057 0.214 1.00 0.05 O ATOM 866 CB ALA A 59 8.717 6.196 2.129 1.00 0.04 C ATOM 0 H ALA A 59 10.527 6.309 0.471 1.00 0.04 H new ATOM 0 HA ALA A 59 7.999 5.155 0.405 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.775 6.112 2.670 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.378 5.381 2.424 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.188 7.150 2.366 1.00 0.04 H new ATOM 872 N LEU A 60 8.084 8.372 -0.091 1.00 0.05 N ATOM 873 CA LEU A 60 7.329 9.546 -0.474 1.00 0.07 C ATOM 874 C LEU A 60 6.603 9.316 -1.783 1.00 0.06 C ATOM 875 O LEU A 60 5.405 9.582 -1.879 1.00 0.07 O ATOM 876 CB LEU A 60 8.257 10.760 -0.580 1.00 0.09 C ATOM 877 CG LEU A 60 8.761 11.333 0.755 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.620 11.928 1.541 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.434 10.272 1.601 1.00 0.36 C ATOM 0 H LEU A 60 9.095 8.509 -0.095 1.00 0.05 H new ATOM 0 HA LEU A 60 6.583 9.742 0.296 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.121 10.482 -1.184 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.732 11.549 -1.118 1.00 0.09 H new ATOM 0 HG LEU A 60 9.490 12.106 0.514 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.996 12.328 2.482 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.160 12.730 0.964 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.878 11.156 1.746 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.777 10.715 2.536 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.724 9.474 1.817 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.287 9.862 1.060 1.00 0.36 H new ATOM 891 N GLU A 61 7.310 8.799 -2.780 1.00 0.05 N ATOM 892 CA GLU A 61 6.679 8.512 -4.060 1.00 0.05 C ATOM 893 C GLU A 61 5.806 7.270 -3.966 1.00 0.05 C ATOM 894 O GLU A 61 4.815 7.159 -4.671 1.00 0.06 O ATOM 895 CB GLU A 61 7.707 8.368 -5.183 1.00 0.07 C ATOM 896 CG GLU A 61 8.950 7.598 -4.790 1.00 0.11 C ATOM 897 CD GLU A 61 9.957 7.519 -5.915 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.921 6.535 -6.681 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.793 8.431 -6.036 1.00 0.44 O ATOM 0 H GLU A 61 8.303 8.573 -2.729 1.00 0.05 H new ATOM 0 HA GLU A 61 6.045 9.363 -4.307 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.236 7.869 -6.030 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.000 9.362 -5.522 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.412 8.075 -3.925 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.669 6.590 -4.486 1.00 0.11 H new ATOM 906 N LEU A 62 6.164 6.343 -3.090 1.00 0.04 N ATOM 907 CA LEU A 62 5.321 5.178 -2.831 1.00 0.03 C ATOM 908 C LEU A 62 4.021 5.593 -2.193 1.00 0.04 C ATOM 909 O LEU A 62 2.951 5.192 -2.628 1.00 0.05 O ATOM 910 CB LEU A 62 5.992 4.199 -1.894 1.00 0.03 C ATOM 911 CG LEU A 62 5.073 3.079 -1.427 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.512 2.323 -2.609 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.814 2.154 -0.502 1.00 0.04 C ATOM 0 H LEU A 62 7.027 6.371 -2.547 1.00 0.04 H new ATOM 0 HA LEU A 62 5.145 4.704 -3.797 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.857 3.764 -2.394 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.365 4.739 -1.024 1.00 0.03 H new ATOM 0 HG LEU A 62 4.237 3.517 -0.881 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.858 1.527 -2.254 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.943 3.005 -3.241 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.330 1.891 -3.186 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.147 1.357 -0.174 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.667 1.722 -1.026 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.166 2.712 0.365 1.00 0.04 H new ATOM 925 N ARG A 63 4.129 6.380 -1.146 1.00 0.05 N ATOM 926 CA ARG A 63 2.972 6.882 -0.454 1.00 0.06 C ATOM 927 C ARG A 63 2.138 7.655 -1.455 1.00 0.06 C ATOM 928 O ARG A 63 0.919 7.523 -1.507 1.00 0.08 O ATOM 929 CB ARG A 63 3.429 7.792 0.680 1.00 0.10 C ATOM 930 CG ARG A 63 2.361 8.752 1.167 1.00 0.15 C ATOM 931 CD ARG A 63 2.940 10.140 1.407 1.00 0.43 C ATOM 932 NE ARG A 63 3.618 10.669 0.217 1.00 0.21 N ATOM 933 CZ ARG A 63 3.288 11.812 -0.386 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.290 12.554 0.082 1.00 0.74 N ATOM 935 NH2 ARG A 63 3.955 12.212 -1.463 1.00 0.76 N ATOM 0 H ARG A 63 5.019 6.687 -0.754 1.00 0.05 H new ATOM 0 HA ARG A 63 2.380 6.071 -0.029 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.758 7.176 1.517 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.294 8.365 0.346 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.558 8.811 0.432 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.921 8.374 2.090 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.140 10.820 1.700 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.645 10.100 2.237 1.00 0.43 H new ATOM 0 HE ARG A 63 4.390 10.128 -0.173 1.00 0.21 H new ATOM 0 HH11 ARG A 63 1.772 12.250 0.906 1.00 0.74 H new ATOM 0 HH12 ARG A 63 2.042 13.427 -0.383 1.00 0.74 H new ATOM 0 HH21 ARG A 63 4.720 11.645 -1.829 1.00 0.76 H new ATOM 0 HH22 ARG A 63 3.702 13.086 -1.924 1.00 0.76 H new ATOM 949 N ASP A 64 2.842 8.426 -2.280 1.00 0.06 N ATOM 950 CA ASP A 64 2.235 9.159 -3.376 1.00 0.07 C ATOM 951 C ASP A 64 1.486 8.194 -4.281 1.00 0.06 C ATOM 952 O ASP A 64 0.362 8.459 -4.700 1.00 0.07 O ATOM 953 CB ASP A 64 3.316 9.885 -4.169 1.00 0.09 C ATOM 954 CG ASP A 64 2.764 10.951 -5.097 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.286 10.596 -6.195 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.781 12.143 -4.726 1.00 0.39 O ATOM 0 H ASP A 64 3.851 8.557 -2.203 1.00 0.06 H new ATOM 0 HA ASP A 64 1.534 9.892 -2.978 1.00 0.07 H new ATOM 0 HB2 ASP A 64 4.019 10.346 -3.475 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.877 9.158 -4.755 1.00 0.09 H new ATOM 961 N HIS A 65 2.115 7.049 -4.538 1.00 0.05 N ATOM 962 CA HIS A 65 1.510 5.996 -5.327 1.00 0.05 C ATOM 963 C HIS A 65 0.242 5.491 -4.668 1.00 0.05 C ATOM 964 O HIS A 65 -0.759 5.318 -5.334 1.00 0.06 O ATOM 965 CB HIS A 65 2.475 4.837 -5.511 1.00 0.04 C ATOM 966 CG HIS A 65 3.652 5.123 -6.386 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.875 4.575 -6.370 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.675 6.068 -7.390 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.618 5.181 -7.342 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.878 6.078 -7.943 1.00 0.05 N flip ATOM 0 H HIS A 65 3.054 6.833 -4.204 1.00 0.05 H new ATOM 0 HA HIS A 65 1.264 6.415 -6.303 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.838 4.528 -4.531 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.928 3.992 -5.930 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.846 6.698 -7.678 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.648 4.957 -7.577 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.177 6.683 -8.708 1.00 0.05 H new ATOM 979 N LEU A 66 0.277 5.275 -3.354 1.00 0.04 N ATOM 980 CA LEU A 66 -0.855 4.695 -2.651 1.00 0.04 C ATOM 981 C LEU A 66 -2.060 5.627 -2.671 1.00 0.05 C ATOM 982 O LEU A 66 -3.191 5.189 -2.832 1.00 0.06 O ATOM 983 CB LEU A 66 -0.450 4.406 -1.217 1.00 0.05 C ATOM 984 CG LEU A 66 0.919 3.775 -1.065 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.269 3.595 0.385 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.957 2.467 -1.784 1.00 0.38 C ATOM 0 H LEU A 66 1.077 5.494 -2.760 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.142 3.772 -3.155 1.00 0.04 H new ATOM 0 HB2 LEU A 66 -0.471 5.338 -0.652 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.192 3.745 -0.769 1.00 0.05 H new ATOM 0 HG LEU A 66 1.661 4.441 -1.506 1.00 0.18 H new ATOM 0 HD11 LEU A 66 2.256 3.140 0.467 1.00 0.44 H new ATOM 0 HD12 LEU A 66 1.274 4.565 0.881 1.00 0.44 H new ATOM 0 HD13 LEU A 66 0.531 2.948 0.860 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.944 2.018 -1.671 1.00 0.38 H new ATOM 0 HD22 LEU A 66 0.205 1.799 -1.365 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.750 2.627 -2.842 1.00 0.38 H new ATOM 998 N GLN A 67 -1.811 6.913 -2.509 1.00 0.05 N ATOM 999 CA GLN A 67 -2.882 7.908 -2.505 1.00 0.07 C ATOM 1000 C GLN A 67 -3.416 8.097 -3.901 1.00 0.07 C ATOM 1001 O GLN A 67 -4.586 8.396 -4.100 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.361 9.236 -1.992 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.477 9.058 -0.794 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.495 10.190 -0.595 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.164 10.547 0.534 1.00 0.14 O ATOM 1006 NE2 GLN A 67 0.008 10.733 -1.689 1.00 0.10 N ATOM 0 H GLN A 67 -0.876 7.300 -2.378 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.680 7.554 -1.852 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.805 9.739 -2.783 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.201 9.881 -1.732 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.099 8.967 0.096 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.926 8.123 -0.895 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.295 10.406 -2.606 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.700 11.479 -1.616 1.00 0.10 H new ATOM 1015 N THR A 68 -2.536 7.949 -4.863 1.00 0.06 N ATOM 1016 CA THR A 68 -2.897 8.000 -6.252 1.00 0.08 C ATOM 1017 C THR A 68 -3.687 6.754 -6.629 1.00 0.07 C ATOM 1018 O THR A 68 -4.715 6.819 -7.305 1.00 0.09 O ATOM 1019 CB THR A 68 -1.597 8.120 -7.066 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.198 9.493 -7.153 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.715 7.514 -8.451 1.00 0.10 C ATOM 0 H THR A 68 -1.542 7.789 -4.698 1.00 0.06 H new ATOM 0 HA THR A 68 -3.536 8.858 -6.463 1.00 0.08 H new ATOM 0 HB THR A 68 -0.833 7.550 -6.538 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.556 9.693 -6.440 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.769 7.627 -8.980 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.958 6.455 -8.365 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.503 8.023 -9.005 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.173 5.634 -6.171 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.793 4.339 -6.352 1.00 0.07 C ATOM 1031 C ALA A 69 -5.175 4.266 -5.717 1.00 0.10 C ATOM 1032 O ALA A 69 -6.142 3.885 -6.365 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.899 3.279 -5.753 1.00 0.08 C ATOM 0 H ALA A 69 -2.296 5.597 -5.652 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.921 4.174 -7.422 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.358 2.299 -5.885 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.930 3.296 -6.252 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.763 3.476 -4.690 1.00 0.08 H new ATOM 1039 N THR A 70 -5.261 4.637 -4.450 1.00 0.10 N ATOM 1040 CA THR A 70 -6.489 4.450 -3.692 1.00 0.13 C ATOM 1041 C THR A 70 -7.402 5.651 -3.818 1.00 0.14 C ATOM 1042 O THR A 70 -8.625 5.520 -3.911 1.00 0.16 O ATOM 1043 CB THR A 70 -6.185 4.205 -2.202 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.554 5.364 -1.635 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.260 3.018 -2.046 1.00 0.13 C ATOM 0 H THR A 70 -4.499 5.068 -3.926 1.00 0.10 H new ATOM 0 HA THR A 70 -6.991 3.576 -4.108 1.00 0.13 H new ATOM 0 HB THR A 70 -7.124 4.005 -1.685 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.643 5.445 -1.986 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.053 2.855 -0.988 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.734 2.130 -2.464 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.326 3.213 -2.573 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.789 6.817 -3.845 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.538 8.050 -3.867 1.00 0.15 C ATOM 1055 C GLY A 71 -7.770 8.572 -2.468 1.00 0.19 C ATOM 1056 O GLY A 71 -8.441 9.583 -2.264 1.00 0.31 O ATOM 0 H GLY A 71 -5.776 6.933 -3.852 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.999 8.796 -4.452 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.496 7.888 -4.361 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.180 7.881 -1.506 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.352 8.193 -0.098 1.00 0.17 C ATOM 1062 C LEU A 72 -6.196 9.059 0.387 1.00 0.17 C ATOM 1063 O LEU A 72 -5.370 9.503 -0.411 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.439 6.890 0.707 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.794 6.154 0.673 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.869 6.964 1.379 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.233 5.830 -0.744 1.00 0.32 C ATOM 0 H LEU A 72 -6.566 7.085 -1.681 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.277 8.752 0.044 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.671 6.209 0.340 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.197 7.113 1.746 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.655 5.211 1.202 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.815 6.424 1.341 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.582 7.121 2.419 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.982 7.928 0.884 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.192 5.312 -0.718 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.335 6.754 -1.314 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.488 5.191 -1.219 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.129 9.290 1.687 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.165 10.229 2.241 1.00 0.20 C ATOM 1081 C ASN A 73 -4.202 9.521 3.187 1.00 0.17 C ATOM 1082 O ASN A 73 -4.543 9.228 4.336 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.900 11.348 2.977 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.966 12.448 3.445 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.951 12.730 2.809 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.301 13.071 4.564 1.00 1.26 N ATOM 0 H ASN A 73 -6.729 8.841 2.379 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.585 10.657 1.423 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.657 11.775 2.319 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.423 10.930 3.837 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.708 13.816 4.930 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -6.152 12.806 5.060 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.005 9.231 2.693 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.002 8.544 3.483 1.00 0.09 C ATOM 1095 C LEU A 74 -0.956 9.532 4.022 1.00 0.13 C ATOM 1096 O LEU A 74 -1.163 10.745 3.960 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.365 7.427 2.655 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.327 6.309 2.229 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.059 6.652 0.933 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.572 5.009 2.083 1.00 0.42 C ATOM 0 H LEU A 74 -2.708 9.464 1.745 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.480 8.088 4.350 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.922 7.865 1.761 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.551 6.986 3.231 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.082 6.202 3.008 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.730 5.835 0.667 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.637 7.565 1.073 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.333 6.801 0.134 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.261 4.220 1.781 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.795 5.122 1.327 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.114 4.745 3.036 1.00 0.42 H new ATOM 1112 N SER A 75 0.176 9.028 4.527 1.00 0.15 N ATOM 1113 CA SER A 75 1.072 9.858 5.337 1.00 0.22 C ATOM 1114 C SER A 75 2.529 9.735 4.880 1.00 0.15 C ATOM 1115 O SER A 75 2.872 8.816 4.144 1.00 0.12 O ATOM 1116 CB SER A 75 0.945 9.469 6.816 1.00 0.35 C ATOM 1117 OG SER A 75 1.712 10.324 7.648 1.00 0.98 O ATOM 0 H SER A 75 0.489 8.067 4.392 1.00 0.15 H new ATOM 0 HA SER A 75 0.775 10.899 5.207 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.102 9.512 7.116 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.273 8.438 6.951 1.00 0.35 H new ATOM 0 HG SER A 75 1.608 10.050 8.583 1.00 0.98 H new ATOM 1123 N SER A 76 3.387 10.646 5.331 1.00 0.21 N ATOM 1124 CA SER A 76 4.783 10.669 4.896 1.00 0.22 C ATOM 1125 C SER A 76 5.543 9.447 5.421 1.00 0.18 C ATOM 1126 O SER A 76 6.323 8.824 4.697 1.00 0.23 O ATOM 1127 CB SER A 76 5.460 11.960 5.366 1.00 0.31 C ATOM 1128 OG SER A 76 6.717 12.144 4.738 1.00 1.32 O ATOM 0 H SER A 76 3.142 11.378 5.997 1.00 0.21 H new ATOM 0 HA SER A 76 4.802 10.635 3.807 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.815 12.811 5.148 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.593 11.930 6.447 1.00 0.31 H new ATOM 0 HG SER A 76 7.123 12.977 5.057 1.00 1.32 H new ATOM 1134 N THR A 77 5.280 9.085 6.669 1.00 0.15 N ATOM 1135 CA THR A 77 5.946 7.955 7.304 1.00 0.13 C ATOM 1136 C THR A 77 5.026 6.756 7.291 1.00 0.10 C ATOM 1137 O THR A 77 5.088 5.883 8.143 1.00 0.11 O ATOM 1138 CB THR A 77 6.349 8.291 8.745 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.326 9.087 9.363 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.667 9.035 8.756 1.00 0.21 C ATOM 0 H THR A 77 4.604 9.562 7.266 1.00 0.15 H new ATOM 0 HA THR A 77 6.853 7.728 6.744 1.00 0.13 H new ATOM 0 HB THR A 77 6.466 7.365 9.307 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.587 9.298 10.284 1.00 0.25 H new ATOM 0 HG21 THR A 77 7.944 9.269 9.784 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.440 8.413 8.304 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.568 9.960 8.188 1.00 0.21 H new ATOM 1148 N LEU A 78 4.187 6.749 6.282 1.00 0.08 N ATOM 1149 CA LEU A 78 3.141 5.760 6.095 1.00 0.06 C ATOM 1150 C LEU A 78 3.671 4.328 6.233 1.00 0.05 C ATOM 1151 O LEU A 78 3.228 3.569 7.097 1.00 0.06 O ATOM 1152 CB LEU A 78 2.555 6.008 4.705 1.00 0.06 C ATOM 1153 CG LEU A 78 1.329 5.208 4.295 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.730 3.975 3.515 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.487 4.863 5.506 1.00 0.09 C ATOM 0 H LEU A 78 4.211 7.452 5.543 1.00 0.08 H new ATOM 0 HA LEU A 78 2.378 5.861 6.867 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.303 7.066 4.633 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.339 5.816 3.973 1.00 0.06 H new ATOM 0 HG LEU A 78 0.715 5.823 3.636 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.837 3.417 3.232 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.272 4.273 2.617 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.370 3.346 4.133 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.386 4.291 5.191 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.078 4.269 6.203 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.161 5.781 5.996 1.00 0.09 H new ATOM 1167 N ILE A 79 4.618 3.973 5.382 1.00 0.05 N ATOM 1168 CA ILE A 79 5.170 2.620 5.353 1.00 0.05 C ATOM 1169 C ILE A 79 6.177 2.364 6.466 1.00 0.06 C ATOM 1170 O ILE A 79 6.832 1.322 6.500 1.00 0.07 O ATOM 1171 CB ILE A 79 5.842 2.365 4.005 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.051 3.267 3.825 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.877 2.592 2.864 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.591 3.237 2.425 1.00 0.05 C ATOM 0 H ILE A 79 5.027 4.606 4.694 1.00 0.05 H new ATOM 0 HA ILE A 79 4.334 1.937 5.505 1.00 0.05 H new ATOM 0 HB ILE A 79 6.165 1.324 3.995 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.778 4.290 4.083 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.834 2.961 4.519 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.382 2.403 1.917 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.029 1.914 2.964 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.522 3.622 2.887 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.454 3.899 2.354 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.892 2.220 2.173 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.820 3.570 1.730 1.00 0.05 H new ATOM 1186 N PHE A 80 6.305 3.311 7.368 1.00 0.08 N ATOM 1187 CA PHE A 80 7.156 3.141 8.526 1.00 0.10 C ATOM 1188 C PHE A 80 6.289 3.189 9.766 1.00 0.12 C ATOM 1189 O PHE A 80 6.704 2.831 10.868 1.00 0.19 O ATOM 1190 CB PHE A 80 8.239 4.212 8.545 1.00 0.11 C ATOM 1191 CG PHE A 80 9.111 4.156 7.323 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.388 5.303 6.600 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.628 2.946 6.882 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.165 5.245 5.459 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.407 2.880 5.744 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.676 4.031 5.031 1.00 0.14 C ATOM 0 H PHE A 80 5.828 4.212 7.322 1.00 0.08 H new ATOM 0 HA PHE A 80 7.665 2.178 8.491 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.774 5.196 8.613 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.855 4.088 9.435 1.00 0.11 H new ATOM 0 HD1 PHE A 80 8.993 6.252 6.931 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.418 2.043 7.437 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.374 6.146 4.901 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.804 1.932 5.413 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.285 3.985 4.140 1.00 0.14 H new ATOM 1206 N ASP A 81 5.061 3.631 9.548 1.00 0.11 N ATOM 1207 CA ASP A 81 4.022 3.566 10.544 1.00 0.13 C ATOM 1208 C ASP A 81 3.456 2.169 10.496 1.00 0.10 C ATOM 1209 O ASP A 81 3.201 1.522 11.511 1.00 0.12 O ATOM 1210 CB ASP A 81 2.914 4.560 10.217 1.00 0.18 C ATOM 1211 CG ASP A 81 2.207 5.081 11.450 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.368 4.346 12.012 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.484 6.227 11.863 1.00 0.82 O ATOM 0 H ASP A 81 4.762 4.047 8.666 1.00 0.11 H new ATOM 0 HA ASP A 81 4.422 3.807 11.529 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.337 5.399 9.665 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.186 4.082 9.562 1.00 0.18 H new ATOM 1218 N HIS A 82 3.291 1.718 9.265 1.00 0.06 N ATOM 1219 CA HIS A 82 2.788 0.409 8.958 1.00 0.05 C ATOM 1220 C HIS A 82 3.878 -0.324 8.206 1.00 0.05 C ATOM 1221 O HIS A 82 4.125 -0.050 7.036 1.00 0.05 O ATOM 1222 CB HIS A 82 1.515 0.540 8.128 1.00 0.05 C ATOM 1223 CG HIS A 82 0.554 1.514 8.729 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.400 2.839 8.509 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.319 1.190 9.745 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.545 3.292 9.393 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.963 2.277 10.127 1.00 0.11 N flip ATOM 0 H HIS A 82 3.511 2.272 8.438 1.00 0.06 H new ATOM 0 HA HIS A 82 2.531 -0.150 9.858 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.772 0.860 7.118 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.036 -0.435 8.041 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.455 0.203 10.162 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.891 4.312 9.476 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.665 2.325 10.865 1.00 0.11 H new ATOM 1236 N PRO A 83 4.539 -1.253 8.886 1.00 0.05 N ATOM 1237 CA PRO A 83 5.839 -1.781 8.470 1.00 0.06 C ATOM 1238 C PRO A 83 5.850 -2.410 7.086 1.00 0.05 C ATOM 1239 O PRO A 83 6.780 -2.196 6.309 1.00 0.06 O ATOM 1240 CB PRO A 83 6.154 -2.839 9.536 1.00 0.08 C ATOM 1241 CG PRO A 83 4.836 -3.166 10.155 1.00 0.09 C ATOM 1242 CD PRO A 83 4.052 -1.889 10.113 1.00 0.06 C ATOM 0 HA PRO A 83 6.571 -0.977 8.396 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.612 -3.723 9.092 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.855 -2.456 10.278 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.328 -3.958 9.604 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.959 -3.519 11.179 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.978 -2.074 10.075 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.238 -1.271 10.991 1.00 0.06 H new ATOM 1250 N THR A 84 4.829 -3.180 6.773 1.00 0.04 N ATOM 1251 CA THR A 84 4.833 -3.962 5.571 1.00 0.04 C ATOM 1252 C THR A 84 3.697 -3.554 4.672 1.00 0.03 C ATOM 1253 O THR A 84 2.739 -2.933 5.123 1.00 0.03 O ATOM 1254 CB THR A 84 4.712 -5.451 5.911 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.463 -5.697 6.572 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.853 -5.890 6.818 1.00 0.07 C ATOM 0 H THR A 84 3.987 -3.276 7.341 1.00 0.04 H new ATOM 0 HA THR A 84 5.774 -3.787 5.050 1.00 0.04 H new ATOM 0 HB THR A 84 4.759 -6.020 4.983 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.513 -6.544 7.062 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.748 -6.950 7.047 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.804 -5.720 6.314 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.825 -5.314 7.743 1.00 0.07 H new ATOM 1264 N PRO A 85 3.788 -3.888 3.378 1.00 0.04 N ATOM 1265 CA PRO A 85 2.692 -3.685 2.439 1.00 0.03 C ATOM 1266 C PRO A 85 1.447 -4.408 2.911 1.00 0.04 C ATOM 1267 O PRO A 85 0.333 -4.127 2.484 1.00 0.04 O ATOM 1268 CB PRO A 85 3.210 -4.292 1.130 1.00 0.04 C ATOM 1269 CG PRO A 85 4.691 -4.338 1.270 1.00 0.05 C ATOM 1270 CD PRO A 85 4.975 -4.473 2.736 1.00 0.04 C ATOM 0 HA PRO A 85 2.414 -2.636 2.333 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.800 -5.289 0.971 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.916 -3.686 0.273 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.107 -5.179 0.715 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.147 -3.433 0.868 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.112 -5.516 3.023 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.885 -3.943 3.018 1.00 0.04 H new ATOM 1278 N HIS A 86 1.660 -5.325 3.825 1.00 0.04 N ATOM 1279 CA HIS A 86 0.576 -6.036 4.470 1.00 0.04 C ATOM 1280 C HIS A 86 -0.096 -5.106 5.468 1.00 0.04 C ATOM 1281 O HIS A 86 -1.317 -4.978 5.497 1.00 0.06 O ATOM 1282 CB HIS A 86 1.130 -7.291 5.157 1.00 0.06 C ATOM 1283 CG HIS A 86 0.366 -7.752 6.371 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.318 -7.241 7.626 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.440 -8.866 6.385 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.509 -8.047 8.366 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.953 -9.019 7.592 1.00 0.16 N flip ATOM 0 H HIS A 86 2.589 -5.601 4.144 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.167 -6.352 3.738 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.150 -8.104 4.431 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.162 -7.099 5.449 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.625 -9.514 5.541 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.756 -7.909 9.408 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.587 -9.765 7.878 1.00 0.16 H new ATOM 1296 N ALA A 87 0.735 -4.441 6.256 1.00 0.03 N ATOM 1297 CA ALA A 87 0.269 -3.536 7.298 1.00 0.03 C ATOM 1298 C ALA A 87 -0.259 -2.264 6.685 1.00 0.03 C ATOM 1299 O ALA A 87 -1.044 -1.534 7.283 1.00 0.06 O ATOM 1300 CB ALA A 87 1.402 -3.212 8.254 1.00 0.04 C ATOM 0 H ALA A 87 1.750 -4.513 6.192 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.534 -4.025 7.850 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.042 -2.535 9.029 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.763 -4.131 8.715 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.216 -2.737 7.706 1.00 0.04 H new ATOM 1306 N VAL A 88 0.193 -2.012 5.484 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.189 -0.829 4.760 1.00 0.03 C ATOM 1308 C VAL A 88 -1.474 -1.064 4.006 1.00 0.03 C ATOM 1309 O VAL A 88 -2.366 -0.224 4.019 1.00 0.04 O ATOM 1310 CB VAL A 88 0.912 -0.415 3.783 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.420 0.665 2.847 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.152 0.036 4.534 1.00 0.03 C ATOM 0 H VAL A 88 0.837 -2.622 4.980 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.341 -0.026 5.481 1.00 0.03 H new ATOM 0 HB VAL A 88 1.180 -1.283 3.180 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.220 0.944 2.161 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.432 0.293 2.279 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.117 1.538 3.426 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.924 0.326 3.821 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.904 0.888 5.167 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.520 -0.782 5.154 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.572 -2.209 3.360 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.780 -2.553 2.640 1.00 0.04 C ATOM 1324 C ALA A 89 -3.969 -2.600 3.579 1.00 0.04 C ATOM 1325 O ALA A 89 -5.027 -2.093 3.241 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.633 -3.870 1.914 1.00 0.04 C ATOM 0 H ALA A 89 -0.834 -2.912 3.319 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.952 -1.775 1.896 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.558 -4.098 1.384 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.812 -3.802 1.200 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.423 -4.661 2.634 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.796 -3.168 4.773 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.893 -3.203 5.734 1.00 0.05 C ATOM 1334 C GLU A 90 -5.138 -1.801 6.267 1.00 0.05 C ATOM 1335 O GLU A 90 -6.249 -1.444 6.654 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.587 -4.162 6.878 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.254 -3.886 7.539 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.011 -4.740 8.763 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.153 -4.224 9.890 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.687 -5.935 8.604 1.00 0.30 O ATOM 0 H GLU A 90 -2.928 -3.600 5.091 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.791 -3.563 5.232 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.378 -4.093 7.625 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.594 -5.184 6.500 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.455 -4.059 6.818 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.206 -2.834 7.822 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.079 -1.007 6.277 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.171 0.388 6.632 1.00 0.05 C ATOM 1349 C HIS A 91 -4.999 1.139 5.599 1.00 0.05 C ATOM 1350 O HIS A 91 -5.596 2.173 5.895 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.773 0.995 6.756 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.779 2.485 6.798 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.152 3.215 7.902 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.476 3.378 5.839 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.078 4.500 7.618 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.669 4.630 6.371 1.00 0.09 N ATOM 0 H HIS A 91 -3.137 -1.317 6.039 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.668 0.476 7.598 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.298 0.615 7.661 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.165 0.665 5.914 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.143 3.153 4.837 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.313 5.310 8.293 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.521 5.513 5.883 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.029 0.617 4.389 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.804 1.221 3.327 1.00 0.06 C ATOM 1367 C LEU A 92 -7.282 0.943 3.528 1.00 0.08 C ATOM 1368 O LEU A 92 -8.121 1.640 2.982 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.303 0.746 1.958 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.212 1.635 1.343 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.265 2.165 2.407 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.427 0.876 0.296 1.00 0.09 C ATOM 0 H LEU A 92 -4.524 -0.226 4.118 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.671 2.302 3.358 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.916 -0.268 2.057 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.148 0.699 1.271 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.711 2.481 0.871 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.505 2.790 1.939 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.826 2.756 3.131 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.784 1.329 2.915 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.660 1.526 -0.126 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.955 0.007 0.754 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.100 0.548 -0.496 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.581 -0.040 4.375 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.964 -0.382 4.719 1.00 0.10 C ATOM 1386 C LEU A 93 -9.497 0.653 5.679 1.00 0.11 C ATOM 1387 O LEU A 93 -10.680 0.984 5.680 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.060 -1.757 5.377 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.908 -2.980 4.467 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.840 -2.767 3.413 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.558 -4.186 5.310 1.00 0.42 C ATOM 0 H LEU A 93 -6.881 -0.618 4.839 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.547 -0.403 3.799 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.295 -1.815 6.152 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.026 -1.826 5.877 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.855 -3.140 3.951 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.763 -3.657 2.788 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.106 -1.910 2.794 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.882 -2.580 3.898 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.449 -5.060 4.667 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.621 -4.003 5.836 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.352 -4.366 6.035 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.584 1.167 6.486 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.880 2.215 7.450 1.00 0.13 C ATOM 1405 C GLU A 94 -9.430 3.443 6.750 1.00 0.14 C ATOM 1406 O GLU A 94 -10.212 4.207 7.314 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.598 2.583 8.183 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.272 1.670 9.349 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.294 1.769 10.461 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -9.236 0.951 10.486 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.161 2.663 11.318 1.00 0.64 O ATOM 0 H GLU A 94 -7.609 0.867 6.491 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.629 1.852 8.154 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.769 2.563 7.476 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.681 3.607 8.548 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.220 0.640 8.997 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.287 1.923 9.741 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.002 3.618 5.515 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.371 4.764 4.718 1.00 0.14 C ATOM 1420 C GLN A 95 -10.738 4.543 4.078 1.00 0.15 C ATOM 1421 O GLN A 95 -11.448 5.487 3.734 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.315 4.932 3.635 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.909 4.630 4.122 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.387 5.663 5.087 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.694 6.848 4.983 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.622 5.206 6.053 1.00 0.13 N ATOM 0 H GLN A 95 -8.384 2.963 5.036 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.428 5.656 5.342 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.553 4.274 2.799 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.350 5.954 3.257 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.899 3.652 4.604 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.238 4.569 3.265 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.395 4.213 6.097 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.255 5.845 6.759 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.092 3.278 3.949 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.254 2.854 3.196 1.00 0.19 C ATOM 1437 C ILE A 96 -13.564 3.179 3.912 1.00 0.24 C ATOM 1438 O ILE A 96 -13.679 3.065 5.132 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.116 1.352 2.918 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.785 1.133 2.223 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.247 0.796 2.084 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.699 1.753 0.842 1.00 0.19 C ATOM 0 H ILE A 96 -10.573 2.508 4.370 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.295 3.405 2.257 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.160 0.817 3.867 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.990 1.545 2.845 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.602 0.062 2.141 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.090 -0.271 1.923 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.192 0.949 2.605 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.275 1.308 1.122 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.717 1.552 0.413 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.470 1.324 0.202 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.848 2.830 0.917 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.559 3.609 3.127 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.850 4.098 3.621 1.00 0.33 C ATOM 1456 C PRO A 97 -16.818 2.991 4.055 1.00 0.35 C ATOM 1457 O PRO A 97 -17.713 2.605 3.298 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.405 4.824 2.400 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.874 4.036 1.262 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.486 3.663 1.660 1.00 0.28 C ATOM 0 HA PRO A 97 -15.730 4.706 4.518 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.495 4.841 2.403 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.070 5.861 2.362 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.482 3.151 1.078 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.876 4.621 0.342 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.190 2.703 1.236 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.758 4.400 1.320 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.640 2.483 5.264 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.594 1.535 5.826 1.00 0.39 C ATOM 1470 C GLY A 98 -17.381 0.111 5.349 1.00 0.38 C ATOM 1471 O GLY A 98 -17.223 -0.802 6.156 1.00 0.42 O ATOM 0 H GLY A 98 -15.852 2.707 5.872 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.522 1.561 6.913 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.604 1.850 5.566 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.390 -0.073 4.033 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.189 -1.386 3.415 1.00 0.34 C ATOM 1477 C ILE A 99 -15.901 -2.049 3.887 1.00 0.37 C ATOM 1478 O ILE A 99 -15.818 -3.275 3.965 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.133 -1.277 1.878 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.600 0.097 1.479 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.501 -1.532 1.269 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.773 0.092 0.219 1.00 0.29 C ATOM 0 H ILE A 99 -17.536 0.681 3.362 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.041 -1.994 3.718 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.456 -2.039 1.492 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.441 0.777 1.346 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -15.996 0.492 2.296 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.437 -1.450 0.184 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.838 -2.533 1.538 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.211 -0.796 1.647 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.432 1.105 0.004 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.910 -0.561 0.353 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.378 -0.271 -0.612 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.903 -1.240 4.192 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.628 -1.763 4.603 1.00 0.28 C ATOM 1496 C GLY A 100 -13.403 -1.581 6.089 1.00 0.56 C ATOM 1497 O GLY A 100 -13.929 -0.596 6.654 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.733 -2.428 6.707 1.00 1.31 O ATOM 0 H GLY A 100 -14.957 -0.222 4.161 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.571 -2.822 4.353 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.833 -1.262 4.050 1.00 0.28 H new