USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 489 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 26 CYS SG : rot -149:sc= 0.0626 USER MOD Set 1.2: A 28 ASN : amide:sc= -9.19! C(o=-15!,f=-16!) USER MOD Set 1.3: A 29 CYS SG : rot 69:sc= 0.686 USER MOD Set 1.4: A 59 CYS SG : rot -20:sc= -6.94! USER MOD Set 2.1: A 4 TYR OH : rot 119:sc= 0.653 USER MOD Set 2.2: A 14 GLN : amide:sc= 0 K(o=0.65,f=-0.89!) USER MOD Single : A 3 SER OG : rot 29:sc= 0.169 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -31:sc= 0.164 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.815 K(o=0.81,f=-0.074) USER MOD Single : A 15 TYR OH : rot 137:sc= -1.11! USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-9.4e-05) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -22.8! C(o=-30!,f=-23!) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= 0.0843 (180deg=0) USER MOD Single : A 34 SER OG : rot -171:sc= -1.65 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.45! C(o=-4.7!,f=-2.4!) USER MOD Single : A 41 HIS : no HE2:sc= -4.1! C(o=-4.1!,f=-5.9!) USER MOD Single : A 44 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0305) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.066) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 49 HIS : no HD1:sc= -2.23! C(o=-2.2!,f=-4!) USER MOD Single : A 50 ASN : amide:sc= -7! C(o=-7!,f=-12!) USER MOD Single : A 56 THR OG1 : rot -110:sc= -8.7! USER MOD Single : A 60 MET CE :methyl -144:sc= -0.144 (180deg=-1.21) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 51.401 -3.564 -10.600 1.00 2.20 N ATOM 29 CA SER A 3 50.024 -3.980 -10.219 1.00 2.14 C ATOM 30 C SER A 3 49.410 -2.869 -9.378 1.00 2.06 C ATOM 31 O SER A 3 48.317 -2.406 -9.636 1.00 2.37 O ATOM 32 CB SER A 3 50.078 -5.256 -9.380 1.00 2.93 C ATOM 33 OG SER A 3 50.805 -6.255 -10.083 1.00 3.02 O ATOM 0 HA SER A 3 49.433 -4.165 -11.116 1.00 2.14 H new ATOM 0 HB2 SER A 3 50.553 -5.053 -8.420 1.00 2.93 H new ATOM 0 HB3 SER A 3 49.068 -5.607 -9.168 1.00 2.93 H new ATOM 0 HG SER A 3 51.471 -5.829 -10.662 1.00 3.02 H new ATOM 39 N TYR A 4 50.135 -2.406 -8.394 1.00 1.78 N ATOM 40 CA TYR A 4 49.625 -1.289 -7.562 1.00 1.89 C ATOM 41 C TYR A 4 50.804 -0.617 -6.849 1.00 1.54 C ATOM 42 O TYR A 4 51.806 -1.247 -6.577 1.00 1.32 O ATOM 43 CB TYR A 4 48.602 -1.823 -6.559 1.00 2.08 C ATOM 44 CG TYR A 4 48.012 -0.667 -5.799 1.00 1.84 C ATOM 45 CD1 TYR A 4 46.950 0.053 -6.351 1.00 2.21 C ATOM 46 CD2 TYR A 4 48.529 -0.310 -4.552 1.00 1.60 C ATOM 47 CE1 TYR A 4 46.401 1.132 -5.654 1.00 2.50 C ATOM 48 CE2 TYR A 4 47.983 0.768 -3.853 1.00 1.77 C ATOM 49 CZ TYR A 4 46.917 1.491 -4.402 1.00 2.32 C ATOM 50 OH TYR A 4 46.377 2.557 -3.712 1.00 2.85 O ATOM 0 H TYR A 4 51.057 -2.756 -8.134 1.00 1.78 H new ATOM 0 HA TYR A 4 49.129 -0.547 -8.188 1.00 1.89 H new ATOM 0 HB2 TYR A 4 47.817 -2.372 -7.078 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.078 -2.522 -5.871 1.00 2.08 H new ATOM 0 HD1 TYR A 4 46.553 -0.224 -7.316 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.351 -0.868 -4.128 1.00 1.60 H new ATOM 0 HE1 TYR A 4 45.580 1.689 -6.080 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.383 1.044 -2.889 1.00 1.77 H new ATOM 0 HH TYR A 4 46.019 2.244 -2.855 1.00 2.85 H new ATOM 60 N SER A 5 50.713 0.645 -6.538 1.00 1.61 N ATOM 61 CA SER A 5 51.847 1.297 -5.819 1.00 1.32 C ATOM 62 C SER A 5 51.396 2.610 -5.179 1.00 1.17 C ATOM 63 O SER A 5 50.482 3.254 -5.654 1.00 1.32 O ATOM 64 CB SER A 5 52.963 1.561 -6.818 1.00 1.57 C ATOM 65 OG SER A 5 52.537 2.537 -7.758 1.00 1.92 O ATOM 0 H SER A 5 49.917 1.247 -6.746 1.00 1.61 H new ATOM 0 HA SER A 5 52.201 0.640 -5.025 1.00 1.32 H new ATOM 0 HB2 SER A 5 53.856 1.907 -6.298 1.00 1.57 H new ATOM 0 HB3 SER A 5 53.231 0.638 -7.332 1.00 1.57 H new ATOM 0 HG SER A 5 53.257 2.708 -8.401 1.00 1.92 H new ATOM 71 N LEU A 6 52.058 3.050 -4.137 1.00 0.99 N ATOM 72 CA LEU A 6 51.673 4.360 -3.539 1.00 0.94 C ATOM 73 C LEU A 6 52.793 5.368 -3.822 1.00 0.98 C ATOM 74 O LEU A 6 53.848 5.310 -3.222 1.00 1.08 O ATOM 75 CB LEU A 6 51.502 4.196 -2.026 1.00 0.98 C ATOM 76 CG LEU A 6 50.467 3.106 -1.743 1.00 1.16 C ATOM 77 CD1 LEU A 6 50.209 3.023 -0.237 1.00 1.73 C ATOM 78 CD2 LEU A 6 49.161 3.448 -2.463 1.00 1.74 C ATOM 0 H LEU A 6 52.834 2.567 -3.684 1.00 0.99 H new ATOM 0 HA LEU A 6 50.735 4.711 -3.969 1.00 0.94 H new ATOM 0 HB2 LEU A 6 52.456 3.934 -1.568 1.00 0.98 H new ATOM 0 HB3 LEU A 6 51.183 5.139 -1.581 1.00 0.98 H new ATOM 0 HG LEU A 6 50.843 2.147 -2.100 1.00 1.16 H new ATOM 0 HD11 LEU A 6 49.471 2.246 -0.037 1.00 1.73 H new ATOM 0 HD12 LEU A 6 51.139 2.782 0.279 1.00 1.73 H new ATOM 0 HD13 LEU A 6 49.833 3.981 0.121 1.00 1.73 H new ATOM 0 HD21 LEU A 6 48.421 2.673 -2.263 1.00 1.74 H new ATOM 0 HD22 LEU A 6 48.788 4.407 -2.104 1.00 1.74 H new ATOM 0 HD23 LEU A 6 49.342 3.508 -3.536 1.00 1.74 H new ATOM 90 N TYR A 7 52.582 6.297 -4.718 1.00 1.12 N ATOM 91 CA TYR A 7 53.652 7.297 -5.004 1.00 1.30 C ATOM 92 C TYR A 7 53.895 8.184 -3.783 1.00 1.41 C ATOM 93 O TYR A 7 55.013 8.541 -3.471 1.00 1.76 O ATOM 94 CB TYR A 7 53.277 8.181 -6.191 1.00 1.43 C ATOM 95 CG TYR A 7 54.449 9.083 -6.492 1.00 2.38 C ATOM 96 CD1 TYR A 7 55.499 8.618 -7.293 1.00 2.91 C ATOM 97 CD2 TYR A 7 54.496 10.375 -5.956 1.00 3.10 C ATOM 98 CE1 TYR A 7 56.595 9.446 -7.559 1.00 3.92 C ATOM 99 CE2 TYR A 7 55.592 11.204 -6.225 1.00 4.10 C ATOM 100 CZ TYR A 7 56.642 10.739 -7.026 1.00 4.45 C ATOM 101 OH TYR A 7 57.724 11.555 -7.289 1.00 5.51 O ATOM 0 H TYR A 7 51.724 6.406 -5.259 1.00 1.12 H new ATOM 0 HA TYR A 7 54.560 6.744 -5.245 1.00 1.30 H new ATOM 0 HB2 TYR A 7 53.035 7.569 -7.060 1.00 1.43 H new ATOM 0 HB3 TYR A 7 52.391 8.772 -5.960 1.00 1.43 H new ATOM 0 HD1 TYR A 7 55.463 7.620 -7.705 1.00 2.91 H new ATOM 0 HD2 TYR A 7 53.688 10.732 -5.335 1.00 3.10 H new ATOM 0 HE1 TYR A 7 57.405 9.087 -8.176 1.00 3.92 H new ATOM 0 HE2 TYR A 7 55.627 12.202 -5.815 1.00 4.10 H new ATOM 0 HH TYR A 7 57.598 12.419 -6.844 1.00 5.51 H new ATOM 111 N GLY A 8 52.843 8.579 -3.117 1.00 1.34 N ATOM 112 CA GLY A 8 52.995 9.484 -1.949 1.00 1.60 C ATOM 113 C GLY A 8 51.691 9.532 -1.148 1.00 1.56 C ATOM 114 O GLY A 8 50.815 8.706 -1.307 1.00 1.60 O ATOM 0 H GLY A 8 51.883 8.311 -3.335 1.00 1.34 H new ATOM 0 HA2 GLY A 8 53.809 9.136 -1.313 1.00 1.60 H new ATOM 0 HA3 GLY A 8 53.260 10.486 -2.287 1.00 1.60 H new ATOM 118 N THR A 9 51.583 10.482 -0.264 1.00 1.92 N ATOM 119 CA THR A 9 50.372 10.599 0.598 1.00 2.21 C ATOM 120 C THR A 9 49.075 10.690 -0.223 1.00 1.83 C ATOM 121 O THR A 9 48.061 10.155 0.173 1.00 1.99 O ATOM 122 CB THR A 9 50.501 11.859 1.459 1.00 2.96 C ATOM 123 OG1 THR A 9 51.727 11.817 2.175 1.00 3.33 O ATOM 124 CG2 THR A 9 49.333 11.931 2.444 1.00 3.88 C ATOM 0 H THR A 9 52.294 11.195 -0.098 1.00 1.92 H new ATOM 0 HA THR A 9 50.313 9.701 1.213 1.00 2.21 H new ATOM 0 HB THR A 9 50.484 12.740 0.818 1.00 2.96 H new ATOM 0 HG1 THR A 9 51.963 10.885 2.365 1.00 3.33 H new ATOM 0 HG21 THR A 9 49.427 12.828 3.055 1.00 3.88 H new ATOM 0 HG22 THR A 9 48.393 11.965 1.892 1.00 3.88 H new ATOM 0 HG23 THR A 9 49.345 11.051 3.087 1.00 3.88 H new ATOM 132 N THR A 10 49.056 11.381 -1.332 1.00 1.84 N ATOM 133 CA THR A 10 47.764 11.482 -2.077 1.00 1.81 C ATOM 134 C THR A 10 47.228 10.081 -2.398 1.00 1.49 C ATOM 135 O THR A 10 46.066 9.794 -2.189 1.00 2.12 O ATOM 136 CB THR A 10 47.988 12.251 -3.382 1.00 2.52 C ATOM 137 OG1 THR A 10 48.585 13.507 -3.093 1.00 3.25 O ATOM 138 CG2 THR A 10 46.647 12.471 -4.084 1.00 2.83 C ATOM 0 H THR A 10 49.852 11.867 -1.746 1.00 1.84 H new ATOM 0 HA THR A 10 47.037 12.008 -1.458 1.00 1.81 H new ATOM 0 HB THR A 10 48.646 11.677 -4.034 1.00 2.52 H new ATOM 0 HG1 THR A 10 48.731 14.000 -3.928 1.00 3.25 H new ATOM 0 HG21 THR A 10 46.808 13.018 -5.013 1.00 2.83 H new ATOM 0 HG22 THR A 10 46.190 11.507 -4.306 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.986 13.045 -3.434 1.00 2.83 H new ATOM 146 N LEU A 11 48.065 9.194 -2.862 1.00 1.04 N ATOM 147 CA LEU A 11 47.598 7.803 -3.142 1.00 1.34 C ATOM 148 C LEU A 11 47.258 7.108 -1.820 1.00 1.22 C ATOM 149 O LEU A 11 46.398 6.253 -1.749 1.00 1.32 O ATOM 150 CB LEU A 11 48.664 7.023 -3.910 1.00 1.96 C ATOM 151 CG LEU A 11 48.959 7.737 -5.234 1.00 2.55 C ATOM 152 CD1 LEU A 11 49.871 6.864 -6.101 1.00 3.16 C ATOM 153 CD2 LEU A 11 47.646 7.993 -5.980 1.00 3.40 C ATOM 0 H LEU A 11 49.050 9.370 -3.060 1.00 1.04 H new ATOM 0 HA LEU A 11 46.703 7.840 -3.764 1.00 1.34 H new ATOM 0 HB2 LEU A 11 49.574 6.946 -3.315 1.00 1.96 H new ATOM 0 HB3 LEU A 11 48.320 6.006 -4.101 1.00 1.96 H new ATOM 0 HG LEU A 11 49.455 8.685 -5.027 1.00 2.55 H new ATOM 0 HD11 LEU A 11 50.078 7.375 -7.041 1.00 3.16 H new ATOM 0 HD12 LEU A 11 50.807 6.680 -5.574 1.00 3.16 H new ATOM 0 HD13 LEU A 11 49.378 5.914 -6.306 1.00 3.16 H new ATOM 0 HD21 LEU A 11 47.855 8.501 -6.922 1.00 3.40 H new ATOM 0 HD22 LEU A 11 47.151 7.043 -6.182 1.00 3.40 H new ATOM 0 HD23 LEU A 11 46.996 8.618 -5.368 1.00 3.40 H new ATOM 165 N GLU A 12 47.947 7.477 -0.774 1.00 1.29 N ATOM 166 CA GLU A 12 47.711 6.864 0.567 1.00 1.43 C ATOM 167 C GLU A 12 46.237 6.945 0.932 1.00 1.25 C ATOM 168 O GLU A 12 45.748 6.180 1.729 1.00 1.35 O ATOM 169 CB GLU A 12 48.480 7.636 1.639 1.00 1.83 C ATOM 170 CG GLU A 12 48.312 6.923 2.982 1.00 2.39 C ATOM 171 CD GLU A 12 48.943 7.762 4.092 1.00 2.95 C ATOM 172 OE1 GLU A 12 49.407 8.851 3.794 1.00 3.44 O ATOM 173 OE2 GLU A 12 48.933 7.312 5.225 1.00 3.41 O ATOM 0 H GLU A 12 48.676 8.190 -0.792 1.00 1.29 H new ATOM 0 HA GLU A 12 48.041 5.826 0.521 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.536 7.697 1.375 1.00 1.83 H new ATOM 0 HB3 GLU A 12 48.108 8.658 1.706 1.00 1.83 H new ATOM 0 HG2 GLU A 12 47.254 6.763 3.190 1.00 2.39 H new ATOM 0 HG3 GLU A 12 48.781 5.940 2.944 1.00 2.39 H new ATOM 180 N GLN A 13 45.543 7.908 0.421 1.00 1.20 N ATOM 181 CA GLN A 13 44.124 8.079 0.818 1.00 1.39 C ATOM 182 C GLN A 13 43.345 6.771 0.637 1.00 1.34 C ATOM 183 O GLN A 13 42.525 6.425 1.465 1.00 1.55 O ATOM 184 CB GLN A 13 43.531 9.136 -0.107 1.00 1.50 C ATOM 185 CG GLN A 13 44.267 10.458 0.105 1.00 2.12 C ATOM 186 CD GLN A 13 43.662 11.527 -0.801 1.00 2.73 C ATOM 187 OE1 GLN A 13 42.637 12.101 -0.492 1.00 3.27 O ATOM 188 NE2 GLN A 13 44.264 11.808 -1.926 1.00 3.09 N ATOM 0 H GLN A 13 45.893 8.587 -0.255 1.00 1.20 H new ATOM 0 HA GLN A 13 44.061 8.370 1.867 1.00 1.39 H new ATOM 0 HB2 GLN A 13 43.620 8.819 -1.146 1.00 1.50 H new ATOM 0 HB3 GLN A 13 42.468 9.261 0.098 1.00 1.50 H new ATOM 0 HG2 GLN A 13 44.192 10.765 1.148 1.00 2.12 H new ATOM 0 HG3 GLN A 13 45.327 10.336 -0.116 1.00 2.12 H new ATOM 0 HE21 GLN A 13 45.124 11.322 -2.179 1.00 3.09 H new ATOM 0 HE22 GLN A 13 43.874 12.513 -2.551 1.00 3.09 H new ATOM 197 N GLN A 14 43.582 6.025 -0.408 1.00 1.19 N ATOM 198 CA GLN A 14 42.825 4.747 -0.550 1.00 1.32 C ATOM 199 C GLN A 14 43.226 3.767 0.565 1.00 1.27 C ATOM 200 O GLN A 14 42.389 3.167 1.210 1.00 1.40 O ATOM 201 CB GLN A 14 43.130 4.128 -1.916 1.00 1.43 C ATOM 202 CG GLN A 14 42.233 2.908 -2.137 1.00 2.00 C ATOM 203 CD GLN A 14 42.505 2.320 -3.523 1.00 2.08 C ATOM 204 OE1 GLN A 14 43.224 2.900 -4.311 1.00 2.47 O ATOM 205 NE2 GLN A 14 41.953 1.185 -3.856 1.00 2.41 N ATOM 0 H GLN A 14 44.248 6.236 -1.151 1.00 1.19 H new ATOM 0 HA GLN A 14 41.757 4.952 -0.470 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.964 4.862 -2.705 1.00 1.43 H new ATOM 0 HB3 GLN A 14 44.179 3.836 -1.968 1.00 1.43 H new ATOM 0 HG2 GLN A 14 42.424 2.159 -1.369 1.00 2.00 H new ATOM 0 HG3 GLN A 14 41.185 3.194 -2.051 1.00 2.00 H new ATOM 0 HE21 GLN A 14 41.349 0.698 -3.194 1.00 2.41 H new ATOM 0 HE22 GLN A 14 42.126 0.785 -4.778 1.00 2.41 H new ATOM 214 N TYR A 15 44.507 3.613 0.800 1.00 1.24 N ATOM 215 CA TYR A 15 44.982 2.687 1.877 1.00 1.27 C ATOM 216 C TYR A 15 44.837 3.321 3.265 1.00 1.26 C ATOM 217 O TYR A 15 44.872 2.642 4.271 1.00 1.31 O ATOM 218 CB TYR A 15 46.450 2.283 1.640 1.00 1.44 C ATOM 219 CG TYR A 15 46.570 1.352 0.440 1.00 1.67 C ATOM 220 CD1 TYR A 15 45.520 1.232 -0.487 1.00 2.06 C ATOM 221 CD2 TYR A 15 47.734 0.575 0.272 1.00 1.90 C ATOM 222 CE1 TYR A 15 45.635 0.356 -1.571 1.00 2.42 C ATOM 223 CE2 TYR A 15 47.841 -0.299 -0.816 1.00 2.17 C ATOM 224 CZ TYR A 15 46.794 -0.407 -1.737 1.00 2.33 C ATOM 225 OH TYR A 15 46.905 -1.270 -2.808 1.00 2.73 O ATOM 0 H TYR A 15 45.248 4.092 0.289 1.00 1.24 H new ATOM 0 HA TYR A 15 44.356 1.796 1.839 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.055 3.175 1.476 1.00 1.44 H new ATOM 0 HB3 TYR A 15 46.844 1.790 2.529 1.00 1.44 H new ATOM 0 HD1 TYR A 15 44.622 1.818 -0.362 1.00 2.06 H new ATOM 0 HD2 TYR A 15 48.543 0.654 0.983 1.00 1.90 H new ATOM 0 HE1 TYR A 15 44.826 0.269 -2.281 1.00 2.42 H new ATOM 0 HE2 TYR A 15 48.735 -0.892 -0.945 1.00 2.17 H new ATOM 0 HH TYR A 15 47.803 -1.198 -3.194 1.00 2.73 H new ATOM 235 N ASN A 16 44.739 4.614 3.332 1.00 1.33 N ATOM 236 CA ASN A 16 44.663 5.293 4.658 1.00 1.57 C ATOM 237 C ASN A 16 43.513 4.756 5.515 1.00 1.70 C ATOM 238 O ASN A 16 43.656 4.609 6.713 1.00 1.98 O ATOM 239 CB ASN A 16 44.459 6.793 4.439 1.00 1.71 C ATOM 240 CG ASN A 16 44.688 7.538 5.755 1.00 2.09 C ATOM 241 OD1 ASN A 16 45.780 7.533 6.288 1.00 2.49 O ATOM 242 ND2 ASN A 16 43.695 8.179 6.309 1.00 2.39 N ATOM 0 H ASN A 16 44.708 5.237 2.525 1.00 1.33 H new ATOM 0 HA ASN A 16 45.596 5.097 5.187 1.00 1.57 H new ATOM 0 HB2 ASN A 16 45.149 7.157 3.678 1.00 1.71 H new ATOM 0 HB3 ASN A 16 43.451 6.984 4.072 1.00 1.71 H new ATOM 0 HD21 ASN A 16 43.836 8.675 7.189 1.00 2.39 H new ATOM 0 HD22 ASN A 16 42.778 8.184 5.862 1.00 2.39 H new ATOM 249 N LYS A 17 42.372 4.474 4.946 1.00 1.65 N ATOM 250 CA LYS A 17 41.258 3.972 5.799 1.00 1.91 C ATOM 251 C LYS A 17 41.575 2.561 6.320 1.00 1.91 C ATOM 252 O LYS A 17 41.546 2.324 7.511 1.00 2.07 O ATOM 253 CB LYS A 17 39.919 4.014 5.030 1.00 2.06 C ATOM 254 CG LYS A 17 39.119 2.719 5.243 1.00 2.31 C ATOM 255 CD LYS A 17 37.843 2.771 4.401 1.00 2.88 C ATOM 256 CE LYS A 17 36.783 1.856 5.019 1.00 3.41 C ATOM 257 NZ LYS A 17 35.646 1.699 4.067 1.00 4.14 N ATOM 0 H LYS A 17 42.166 4.566 3.951 1.00 1.65 H new ATOM 0 HA LYS A 17 41.155 4.627 6.664 1.00 1.91 H new ATOM 0 HB2 LYS A 17 39.330 4.868 5.365 1.00 2.06 H new ATOM 0 HB3 LYS A 17 40.111 4.156 3.966 1.00 2.06 H new ATOM 0 HG2 LYS A 17 39.721 1.855 4.960 1.00 2.31 H new ATOM 0 HG3 LYS A 17 38.869 2.601 6.297 1.00 2.31 H new ATOM 0 HD2 LYS A 17 37.470 3.794 4.350 1.00 2.88 H new ATOM 0 HD3 LYS A 17 38.057 2.458 3.379 1.00 2.88 H new ATOM 0 HE2 LYS A 17 37.216 0.883 5.248 1.00 3.41 H new ATOM 0 HE3 LYS A 17 36.428 2.276 5.960 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 34.925 1.077 4.486 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 35.227 2.630 3.870 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 35.991 1.280 3.180 1.00 4.14 H new ATOM 271 N PRO A 18 41.863 1.625 5.446 1.00 1.84 N ATOM 272 CA PRO A 18 42.171 0.228 5.811 1.00 1.88 C ATOM 273 C PRO A 18 43.662 -0.115 5.684 1.00 1.58 C ATOM 274 O PRO A 18 44.010 -1.230 5.359 1.00 1.56 O ATOM 275 CB PRO A 18 41.374 -0.523 4.743 1.00 2.12 C ATOM 276 CG PRO A 18 41.381 0.380 3.533 1.00 2.10 C ATOM 277 CD PRO A 18 41.922 1.744 3.990 1.00 1.89 C ATOM 0 HA PRO A 18 41.928 -0.006 6.847 1.00 1.88 H new ATOM 0 HB2 PRO A 18 41.830 -1.487 4.517 1.00 2.12 H new ATOM 0 HB3 PRO A 18 40.357 -0.723 5.079 1.00 2.12 H new ATOM 0 HG2 PRO A 18 42.007 -0.038 2.744 1.00 2.10 H new ATOM 0 HG3 PRO A 18 40.376 0.482 3.123 1.00 2.10 H new ATOM 0 HD2 PRO A 18 42.938 1.919 3.636 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.311 2.569 3.623 1.00 1.89 H new ATOM 285 N LEU A 19 44.551 0.821 5.897 1.00 1.43 N ATOM 286 CA LEU A 19 45.999 0.490 5.722 1.00 1.25 C ATOM 287 C LEU A 19 46.372 -0.735 6.557 1.00 1.32 C ATOM 288 O LEU A 19 47.101 -1.594 6.101 1.00 1.27 O ATOM 289 CB LEU A 19 46.877 1.670 6.160 1.00 1.40 C ATOM 290 CG LEU A 19 48.352 1.340 5.885 1.00 1.32 C ATOM 291 CD1 LEU A 19 48.641 1.449 4.386 1.00 1.79 C ATOM 292 CD2 LEU A 19 49.253 2.323 6.635 1.00 1.62 C ATOM 0 H LEU A 19 44.345 1.780 6.178 1.00 1.43 H new ATOM 0 HA LEU A 19 46.168 0.280 4.666 1.00 1.25 H new ATOM 0 HB2 LEU A 19 46.588 2.572 5.620 1.00 1.40 H new ATOM 0 HB3 LEU A 19 46.730 1.872 7.221 1.00 1.40 H new ATOM 0 HG LEU A 19 48.552 0.324 6.225 1.00 1.32 H new ATOM 0 HD11 LEU A 19 49.689 1.214 4.199 1.00 1.79 H new ATOM 0 HD12 LEU A 19 48.009 0.747 3.842 1.00 1.79 H new ATOM 0 HD13 LEU A 19 48.431 2.464 4.048 1.00 1.79 H new ATOM 0 HD21 LEU A 19 50.298 2.084 6.436 1.00 1.62 H new ATOM 0 HD22 LEU A 19 49.043 3.338 6.299 1.00 1.62 H new ATOM 0 HD23 LEU A 19 49.061 2.248 7.705 1.00 1.62 H new ATOM 304 N SER A 20 45.885 -0.850 7.764 1.00 1.56 N ATOM 305 CA SER A 20 46.243 -2.054 8.565 1.00 1.73 C ATOM 306 C SER A 20 45.757 -3.298 7.820 1.00 1.83 C ATOM 307 O SER A 20 46.436 -4.303 7.745 1.00 2.08 O ATOM 308 CB SER A 20 45.568 -1.978 9.936 1.00 2.27 C ATOM 309 OG SER A 20 45.914 -0.751 10.564 1.00 2.30 O ATOM 0 H SER A 20 45.268 -0.178 8.221 1.00 1.56 H new ATOM 0 HA SER A 20 47.323 -2.102 8.704 1.00 1.73 H new ATOM 0 HB2 SER A 20 44.486 -2.051 9.826 1.00 2.27 H new ATOM 0 HB3 SER A 20 45.882 -2.818 10.556 1.00 2.27 H new ATOM 0 HG SER A 20 45.481 -0.699 11.442 1.00 2.30 H new ATOM 315 N ASP A 21 44.589 -3.216 7.244 1.00 1.81 N ATOM 316 CA ASP A 21 44.038 -4.362 6.465 1.00 2.15 C ATOM 317 C ASP A 21 44.959 -4.658 5.293 1.00 2.03 C ATOM 318 O ASP A 21 45.158 -5.790 4.901 1.00 2.38 O ATOM 319 CB ASP A 21 42.686 -3.974 5.907 1.00 2.61 C ATOM 320 CG ASP A 21 41.975 -5.215 5.364 1.00 2.82 C ATOM 321 OD1 ASP A 21 42.512 -6.299 5.525 1.00 3.21 O ATOM 322 OD2 ASP A 21 40.906 -5.061 4.796 1.00 3.16 O ATOM 0 H ASP A 21 43.986 -2.394 7.280 1.00 1.81 H new ATOM 0 HA ASP A 21 43.952 -5.234 7.114 1.00 2.15 H new ATOM 0 HB2 ASP A 21 42.081 -3.508 6.685 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.808 -3.237 5.113 1.00 2.61 H new ATOM 327 N LEU A 22 45.500 -3.623 4.718 1.00 1.80 N ATOM 328 CA LEU A 22 46.391 -3.794 3.550 1.00 1.92 C ATOM 329 C LEU A 22 47.751 -4.219 4.068 1.00 1.93 C ATOM 330 O LEU A 22 48.142 -3.880 5.168 1.00 2.59 O ATOM 331 CB LEU A 22 46.485 -2.470 2.798 1.00 2.04 C ATOM 332 CG LEU A 22 45.070 -1.999 2.447 1.00 1.87 C ATOM 333 CD1 LEU A 22 45.144 -0.716 1.635 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.355 -3.065 1.622 1.00 2.02 C ATOM 0 H LEU A 22 45.359 -2.657 5.014 1.00 1.80 H new ATOM 0 HA LEU A 22 46.008 -4.550 2.864 1.00 1.92 H new ATOM 0 HB2 LEU A 22 46.990 -1.723 3.411 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.078 -2.592 1.891 1.00 2.04 H new ATOM 0 HG LEU A 22 44.520 -1.822 3.371 1.00 1.87 H new ATOM 0 HD11 LEU A 22 44.136 -0.384 1.387 1.00 1.73 H new ATOM 0 HD12 LEU A 22 45.647 0.055 2.218 1.00 1.73 H new ATOM 0 HD13 LEU A 22 45.702 -0.898 0.717 1.00 1.73 H new ATOM 0 HD21 LEU A 22 43.350 -2.722 1.377 1.00 2.02 H new ATOM 0 HD22 LEU A 22 44.911 -3.247 0.702 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.293 -3.989 2.197 1.00 2.02 H new ATOM 346 N LEU A 23 48.445 -5.017 3.325 1.00 1.72 N ATOM 347 CA LEU A 23 49.739 -5.525 3.828 1.00 2.09 C ATOM 348 C LEU A 23 50.944 -4.729 3.335 1.00 1.62 C ATOM 349 O LEU A 23 51.253 -4.697 2.174 1.00 2.03 O ATOM 350 CB LEU A 23 49.862 -6.970 3.329 1.00 2.90 C ATOM 351 CG LEU A 23 51.261 -7.592 3.556 1.00 3.21 C ATOM 352 CD1 LEU A 23 51.953 -7.704 2.198 1.00 3.38 C ATOM 353 CD2 LEU A 23 52.168 -6.767 4.480 1.00 3.57 C ATOM 0 H LEU A 23 48.176 -5.339 2.395 1.00 1.72 H new ATOM 0 HA LEU A 23 49.745 -5.440 4.915 1.00 2.09 H new ATOM 0 HB2 LEU A 23 49.116 -7.584 3.834 1.00 2.90 H new ATOM 0 HB3 LEU A 23 49.631 -6.998 2.264 1.00 2.90 H new ATOM 0 HG LEU A 23 51.105 -8.557 4.039 1.00 3.21 H new ATOM 0 HD11 LEU A 23 52.943 -8.140 2.329 1.00 3.38 H new ATOM 0 HD12 LEU A 23 51.361 -8.339 1.539 1.00 3.38 H new ATOM 0 HD13 LEU A 23 52.049 -6.712 1.756 1.00 3.38 H new ATOM 0 HD21 LEU A 23 53.129 -7.269 4.589 1.00 3.57 H new ATOM 0 HD22 LEU A 23 52.322 -5.777 4.050 1.00 3.57 H new ATOM 0 HD23 LEU A 23 51.697 -6.668 5.458 1.00 3.57 H new ATOM 365 N ILE A 24 51.692 -4.191 4.257 1.00 1.27 N ATOM 366 CA ILE A 24 52.971 -3.499 3.898 1.00 1.12 C ATOM 367 C ILE A 24 54.121 -4.207 4.646 1.00 1.05 C ATOM 368 O ILE A 24 54.055 -4.377 5.848 1.00 1.29 O ATOM 369 CB ILE A 24 52.914 -2.041 4.333 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.686 -1.354 3.737 1.00 1.36 C ATOM 371 CG2 ILE A 24 54.178 -1.324 3.853 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.628 -1.606 2.235 1.00 1.37 C ATOM 0 H ILE A 24 51.474 -4.199 5.253 1.00 1.27 H new ATOM 0 HA ILE A 24 53.127 -3.538 2.820 1.00 1.12 H new ATOM 0 HB ILE A 24 52.848 -1.998 5.420 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.781 -1.731 4.213 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.727 -0.283 3.933 1.00 1.36 H new ATOM 0 HG21 ILE A 24 54.143 -0.279 4.162 1.00 2.16 H new ATOM 0 HG22 ILE A 24 55.055 -1.802 4.289 1.00 2.16 H new ATOM 0 HG23 ILE A 24 54.237 -1.380 2.766 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.750 -1.113 1.817 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.527 -1.207 1.764 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.566 -2.678 2.048 1.00 1.37 H new ATOM 384 N ARG A 25 55.168 -4.631 3.975 1.00 1.19 N ATOM 385 CA ARG A 25 56.274 -5.325 4.720 1.00 1.26 C ATOM 386 C ARG A 25 57.575 -5.265 3.912 1.00 1.30 C ATOM 387 O ARG A 25 57.567 -5.005 2.725 1.00 1.49 O ATOM 388 CB ARG A 25 55.895 -6.790 4.920 1.00 1.48 C ATOM 389 CG ARG A 25 56.773 -7.439 5.996 1.00 1.66 C ATOM 390 CD ARG A 25 56.390 -8.915 6.111 1.00 2.58 C ATOM 391 NE ARG A 25 54.955 -9.019 6.497 1.00 3.01 N ATOM 392 CZ ARG A 25 54.471 -10.154 6.922 1.00 3.85 C ATOM 393 NH1 ARG A 25 55.240 -11.206 6.997 1.00 4.11 N ATOM 394 NH2 ARG A 25 53.217 -10.236 7.273 1.00 4.65 N ATOM 0 H ARG A 25 55.305 -4.531 2.969 1.00 1.19 H new ATOM 0 HA ARG A 25 56.420 -4.831 5.680 1.00 1.26 H new ATOM 0 HB2 ARG A 25 54.846 -6.863 5.208 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.006 -7.330 3.980 1.00 1.48 H new ATOM 0 HG2 ARG A 25 57.827 -7.341 5.735 1.00 1.66 H new ATOM 0 HG3 ARG A 25 56.633 -6.936 6.953 1.00 1.66 H new ATOM 0 HD2 ARG A 25 56.562 -9.423 5.162 1.00 2.58 H new ATOM 0 HD3 ARG A 25 57.016 -9.409 6.854 1.00 2.58 H new ATOM 0 HE ARG A 25 54.349 -8.201 6.429 1.00 3.01 H new ATOM 0 HH11 ARG A 25 56.220 -11.142 6.723 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.860 -12.093 7.329 1.00 4.11 H new ATOM 0 HH21 ARG A 25 52.616 -9.414 7.215 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.837 -11.122 7.605 1.00 4.65 H new ATOM 408 N CYS A 26 58.688 -5.546 4.536 1.00 1.31 N ATOM 409 CA CYS A 26 59.980 -5.553 3.798 1.00 1.41 C ATOM 410 C CYS A 26 59.857 -6.506 2.601 1.00 1.57 C ATOM 411 O CYS A 26 59.312 -7.584 2.707 1.00 2.11 O ATOM 412 CB CYS A 26 61.069 -6.104 4.728 1.00 1.57 C ATOM 413 SG CYS A 26 62.229 -4.798 5.231 1.00 1.89 S ATOM 0 H CYS A 26 58.756 -5.771 5.528 1.00 1.31 H new ATOM 0 HA CYS A 26 60.227 -4.545 3.465 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.607 -6.544 5.612 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.613 -6.902 4.222 1.00 1.57 H new ATOM 0 HG CYS A 26 63.407 -5.314 5.421 1.00 1.89 H new ATOM 418 N ILE A 27 60.359 -6.111 1.467 1.00 1.45 N ATOM 419 CA ILE A 27 60.293 -6.972 0.256 1.00 1.64 C ATOM 420 C ILE A 27 61.060 -8.267 0.504 1.00 1.67 C ATOM 421 O ILE A 27 60.851 -9.260 -0.161 1.00 1.95 O ATOM 422 CB ILE A 27 60.981 -6.254 -0.911 1.00 1.67 C ATOM 423 CG1 ILE A 27 60.495 -6.824 -2.231 1.00 1.81 C ATOM 424 CG2 ILE A 27 62.495 -6.486 -0.858 1.00 2.00 C ATOM 425 CD1 ILE A 27 61.048 -5.959 -3.368 1.00 2.10 C ATOM 0 H ILE A 27 60.820 -5.212 1.326 1.00 1.45 H new ATOM 0 HA ILE A 27 59.247 -7.180 0.030 1.00 1.64 H new ATOM 0 HB ILE A 27 60.747 -5.192 -0.832 1.00 1.67 H new ATOM 0 HG12 ILE A 27 60.828 -7.856 -2.344 1.00 1.81 H new ATOM 0 HG13 ILE A 27 59.405 -6.836 -2.260 1.00 1.81 H new ATOM 0 HG21 ILE A 27 62.971 -5.971 -1.692 1.00 2.00 H new ATOM 0 HG22 ILE A 27 62.890 -6.098 0.081 1.00 2.00 H new ATOM 0 HG23 ILE A 27 62.702 -7.554 -0.925 1.00 2.00 H new ATOM 0 HD11 ILE A 27 60.708 -6.355 -4.325 1.00 2.10 H new ATOM 0 HD12 ILE A 27 60.693 -4.935 -3.252 1.00 2.10 H new ATOM 0 HD13 ILE A 27 62.138 -5.971 -3.337 1.00 2.10 H new ATOM 437 N ASN A 28 62.002 -8.243 1.408 1.00 1.47 N ATOM 438 CA ASN A 28 62.837 -9.466 1.618 1.00 1.57 C ATOM 439 C ASN A 28 62.929 -9.850 3.096 1.00 1.50 C ATOM 440 O ASN A 28 62.852 -11.010 3.445 1.00 1.65 O ATOM 441 CB ASN A 28 64.252 -9.178 1.083 1.00 1.59 C ATOM 442 CG ASN A 28 65.195 -8.808 2.234 1.00 1.79 C ATOM 443 OD1 ASN A 28 65.387 -9.585 3.148 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.792 -7.649 2.229 1.00 1.54 N ATOM 0 H ASN A 28 62.229 -7.446 2.002 1.00 1.47 H new ATOM 0 HA ASN A 28 62.372 -10.298 1.090 1.00 1.57 H new ATOM 0 HB2 ASN A 28 64.634 -10.054 0.559 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.215 -8.364 0.359 1.00 1.59 H new ATOM 0 HD21 ASN A 28 66.420 -7.395 2.992 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.631 -6.996 1.462 1.00 1.54 H new ATOM 451 N CYS A 29 63.121 -8.908 3.969 1.00 1.37 N ATOM 452 CA CYS A 29 63.237 -9.285 5.406 1.00 1.40 C ATOM 453 C CYS A 29 61.910 -9.873 5.866 1.00 1.47 C ATOM 454 O CYS A 29 61.856 -10.748 6.707 1.00 1.58 O ATOM 455 CB CYS A 29 63.569 -8.051 6.234 1.00 1.36 C ATOM 456 SG CYS A 29 65.024 -7.251 5.530 1.00 1.22 S ATOM 0 H CYS A 29 63.202 -7.913 3.761 1.00 1.37 H new ATOM 0 HA CYS A 29 64.031 -10.020 5.535 1.00 1.40 H new ATOM 0 HB2 CYS A 29 62.725 -7.362 6.239 1.00 1.36 H new ATOM 0 HB3 CYS A 29 63.757 -8.332 7.270 1.00 1.36 H new ATOM 0 HG CYS A 29 64.720 -6.734 4.377 1.00 1.22 H new ATOM 461 N GLN A 30 60.835 -9.383 5.317 1.00 1.57 N ATOM 462 CA GLN A 30 59.491 -9.892 5.712 1.00 1.73 C ATOM 463 C GLN A 30 59.322 -9.821 7.217 1.00 1.52 C ATOM 464 O GLN A 30 58.741 -10.690 7.836 1.00 1.60 O ATOM 465 CB GLN A 30 59.287 -11.323 5.228 1.00 2.31 C ATOM 466 CG GLN A 30 58.971 -11.278 3.740 1.00 2.81 C ATOM 467 CD GLN A 30 60.194 -10.793 2.983 1.00 2.89 C ATOM 468 OE1 GLN A 30 60.394 -9.514 2.874 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 60.986 -11.582 2.510 1.00 2.36 N flip ATOM 0 H GLN A 30 60.828 -8.649 4.609 1.00 1.57 H new ATOM 0 HA GLN A 30 58.738 -9.260 5.241 1.00 1.73 H new ATOM 0 HB2 GLN A 30 60.183 -11.917 5.409 1.00 2.31 H new ATOM 0 HB3 GLN A 30 58.473 -11.798 5.776 1.00 2.31 H new ATOM 0 HG2 GLN A 30 58.680 -12.268 3.388 1.00 2.81 H new ATOM 0 HG3 GLN A 30 58.127 -10.613 3.555 1.00 2.81 H new ATOM 0 HE21 GLN A 30 60.822 -12.585 2.600 1.00 2.36 H new ATOM 0 HE22 GLN A 30 61.815 -11.242 2.023 1.00 2.36 H new ATOM 478 N LYS A 31 59.770 -8.758 7.799 1.00 1.59 N ATOM 479 CA LYS A 31 59.583 -8.575 9.252 1.00 1.76 C ATOM 480 C LYS A 31 58.511 -7.508 9.398 1.00 1.63 C ATOM 481 O LYS A 31 58.258 -6.766 8.470 1.00 1.55 O ATOM 482 CB LYS A 31 60.890 -8.101 9.892 1.00 2.14 C ATOM 483 CG LYS A 31 61.652 -9.304 10.450 1.00 2.77 C ATOM 484 CD LYS A 31 62.028 -10.248 9.305 1.00 3.21 C ATOM 485 CE LYS A 31 62.899 -11.384 9.846 1.00 3.63 C ATOM 486 NZ LYS A 31 62.583 -12.645 9.116 1.00 4.30 N ATOM 0 H LYS A 31 60.263 -8.000 7.326 1.00 1.59 H new ATOM 0 HA LYS A 31 59.295 -9.504 9.744 1.00 1.76 H new ATOM 0 HB2 LYS A 31 61.501 -7.581 9.154 1.00 2.14 H new ATOM 0 HB3 LYS A 31 60.679 -7.389 10.690 1.00 2.14 H new ATOM 0 HG2 LYS A 31 62.550 -8.970 10.969 1.00 2.77 H new ATOM 0 HG3 LYS A 31 61.038 -9.829 11.181 1.00 2.77 H new ATOM 0 HD2 LYS A 31 61.128 -10.654 8.843 1.00 3.21 H new ATOM 0 HD3 LYS A 31 62.565 -9.701 8.530 1.00 3.21 H new ATOM 0 HE2 LYS A 31 63.954 -11.136 9.726 1.00 3.63 H new ATOM 0 HE3 LYS A 31 62.722 -11.515 10.913 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 63.435 -13.239 9.065 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 61.832 -13.159 9.620 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 62.261 -12.418 8.153 1.00 4.30 H new ATOM 500 N PRO A 32 57.890 -7.394 10.527 1.00 1.86 N ATOM 501 CA PRO A 32 56.852 -6.356 10.718 1.00 1.88 C ATOM 502 C PRO A 32 57.442 -5.000 10.357 1.00 1.60 C ATOM 503 O PRO A 32 58.576 -4.709 10.678 1.00 1.77 O ATOM 504 CB PRO A 32 56.518 -6.438 12.213 1.00 2.42 C ATOM 505 CG PRO A 32 57.629 -7.237 12.813 1.00 2.64 C ATOM 506 CD PRO A 32 58.088 -8.197 11.727 1.00 2.33 C ATOM 0 HA PRO A 32 55.966 -6.495 10.099 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.460 -5.445 12.660 1.00 2.42 H new ATOM 0 HB3 PRO A 32 55.553 -6.918 12.376 1.00 2.42 H new ATOM 0 HG2 PRO A 32 58.446 -6.590 13.133 1.00 2.64 H new ATOM 0 HG3 PRO A 32 57.288 -7.779 13.695 1.00 2.64 H new ATOM 0 HD2 PRO A 32 59.129 -8.494 11.855 1.00 2.33 H new ATOM 0 HD3 PRO A 32 57.496 -9.112 11.711 1.00 2.33 H new ATOM 514 N LEU A 33 56.715 -4.177 9.671 1.00 1.52 N ATOM 515 CA LEU A 33 57.292 -2.869 9.281 1.00 1.36 C ATOM 516 C LEU A 33 56.707 -1.832 10.214 1.00 1.51 C ATOM 517 O LEU A 33 55.507 -1.704 10.352 1.00 1.67 O ATOM 518 CB LEU A 33 56.903 -2.607 7.818 1.00 1.30 C ATOM 519 CG LEU A 33 57.750 -1.487 7.206 1.00 1.27 C ATOM 520 CD1 LEU A 33 59.152 -2.030 6.882 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.106 -1.020 5.901 1.00 1.22 C ATOM 0 H LEU A 33 55.757 -4.348 9.365 1.00 1.52 H new ATOM 0 HA LEU A 33 58.379 -2.841 9.357 1.00 1.36 H new ATOM 0 HB2 LEU A 33 57.030 -3.520 7.237 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.848 -2.339 7.763 1.00 1.30 H new ATOM 0 HG LEU A 33 57.817 -0.660 7.913 1.00 1.27 H new ATOM 0 HD11 LEU A 33 59.758 -1.236 6.446 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.625 -2.386 7.797 1.00 1.49 H new ATOM 0 HD13 LEU A 33 59.068 -2.853 6.173 1.00 1.49 H new ATOM 0 HD21 LEU A 33 57.707 -0.223 5.464 1.00 1.22 H new ATOM 0 HD22 LEU A 33 57.049 -1.856 5.204 1.00 1.22 H new ATOM 0 HD23 LEU A 33 56.102 -0.648 6.104 1.00 1.22 H new ATOM 533 N SER A 34 57.549 -1.094 10.867 1.00 1.76 N ATOM 534 CA SER A 34 57.045 -0.083 11.795 1.00 2.16 C ATOM 535 C SER A 34 56.277 0.913 10.959 1.00 1.87 C ATOM 536 O SER A 34 56.804 1.467 10.014 1.00 2.08 O ATOM 537 CB SER A 34 58.215 0.612 12.493 1.00 2.81 C ATOM 538 OG SER A 34 58.340 1.936 11.993 1.00 3.00 O ATOM 0 H SER A 34 58.564 -1.154 10.792 1.00 1.76 H new ATOM 0 HA SER A 34 56.413 -0.527 12.564 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.051 0.632 13.570 1.00 2.81 H new ATOM 0 HB3 SER A 34 59.137 0.057 12.321 1.00 2.81 H new ATOM 0 HG SER A 34 59.169 2.336 12.329 1.00 3.00 H new ATOM 544 N PRO A 35 55.049 1.146 11.276 1.00 1.68 N ATOM 545 CA PRO A 35 54.246 2.092 10.501 1.00 1.66 C ATOM 546 C PRO A 35 54.908 3.444 10.535 1.00 1.64 C ATOM 547 O PRO A 35 54.618 4.322 9.748 1.00 1.75 O ATOM 548 CB PRO A 35 52.869 2.088 11.156 1.00 1.96 C ATOM 549 CG PRO A 35 53.013 1.363 12.453 1.00 1.96 C ATOM 550 CD PRO A 35 54.307 0.560 12.398 1.00 1.89 C ATOM 0 HA PRO A 35 54.154 1.825 9.448 1.00 1.66 H new ATOM 0 HB2 PRO A 35 52.515 3.106 11.319 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.137 1.595 10.516 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.036 2.068 13.284 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.161 0.703 12.618 1.00 1.96 H new ATOM 0 HD2 PRO A 35 54.866 0.641 13.330 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.111 -0.500 12.235 1.00 1.89 H new ATOM 558 N GLU A 36 55.841 3.602 11.430 1.00 1.81 N ATOM 559 CA GLU A 36 56.560 4.894 11.478 1.00 1.95 C ATOM 560 C GLU A 36 57.335 5.003 10.177 1.00 1.85 C ATOM 561 O GLU A 36 57.401 6.043 9.553 1.00 1.94 O ATOM 562 CB GLU A 36 57.525 4.910 12.666 1.00 2.12 C ATOM 563 CG GLU A 36 56.728 4.857 13.971 1.00 2.36 C ATOM 564 CD GLU A 36 55.815 6.081 14.061 1.00 2.59 C ATOM 565 OE1 GLU A 36 56.055 7.028 13.330 1.00 2.87 O ATOM 566 OE2 GLU A 36 54.892 6.051 14.858 1.00 3.01 O ATOM 0 H GLU A 36 56.130 2.905 12.116 1.00 1.81 H new ATOM 0 HA GLU A 36 55.869 5.729 11.597 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.205 4.060 12.608 1.00 2.12 H new ATOM 0 HB3 GLU A 36 58.138 5.811 12.638 1.00 2.12 H new ATOM 0 HG2 GLU A 36 56.134 3.944 14.010 1.00 2.36 H new ATOM 0 HG3 GLU A 36 57.407 4.833 14.823 1.00 2.36 H new ATOM 573 N GLU A 37 57.883 3.899 9.744 1.00 1.70 N ATOM 574 CA GLU A 37 58.615 3.884 8.459 1.00 1.67 C ATOM 575 C GLU A 37 57.612 4.049 7.320 1.00 1.48 C ATOM 576 O GLU A 37 57.844 4.759 6.357 1.00 1.59 O ATOM 577 CB GLU A 37 59.316 2.532 8.320 1.00 1.67 C ATOM 578 CG GLU A 37 60.388 2.396 9.403 1.00 1.99 C ATOM 579 CD GLU A 37 61.112 1.058 9.240 1.00 1.90 C ATOM 580 OE1 GLU A 37 60.621 0.228 8.493 1.00 2.37 O ATOM 581 OE2 GLU A 37 62.135 0.879 9.881 1.00 2.26 O ATOM 0 H GLU A 37 57.851 3.005 10.234 1.00 1.70 H new ATOM 0 HA GLU A 37 59.346 4.692 8.425 1.00 1.67 H new ATOM 0 HB2 GLU A 37 58.590 1.724 8.409 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.769 2.446 7.332 1.00 1.67 H new ATOM 0 HG2 GLU A 37 61.100 3.218 9.330 1.00 1.99 H new ATOM 0 HG3 GLU A 37 59.932 2.457 10.391 1.00 1.99 H new ATOM 588 N LYS A 38 56.481 3.398 7.436 1.00 1.32 N ATOM 589 CA LYS A 38 55.457 3.512 6.382 1.00 1.27 C ATOM 590 C LYS A 38 54.983 4.943 6.338 1.00 1.38 C ATOM 591 O LYS A 38 54.731 5.493 5.289 1.00 1.50 O ATOM 592 CB LYS A 38 54.271 2.586 6.681 1.00 1.37 C ATOM 593 CG LYS A 38 54.769 1.142 6.732 1.00 1.46 C ATOM 594 CD LYS A 38 53.596 0.151 6.744 1.00 1.59 C ATOM 595 CE LYS A 38 52.750 0.288 8.014 1.00 1.90 C ATOM 596 NZ LYS A 38 51.501 -0.511 7.857 1.00 2.54 N ATOM 0 H LYS A 38 56.233 2.795 8.220 1.00 1.32 H new ATOM 0 HA LYS A 38 55.885 3.220 5.423 1.00 1.27 H new ATOM 0 HB2 LYS A 38 53.810 2.859 7.630 1.00 1.37 H new ATOM 0 HB3 LYS A 38 53.506 2.694 5.912 1.00 1.37 H new ATOM 0 HG2 LYS A 38 55.407 0.944 5.871 1.00 1.46 H new ATOM 0 HG3 LYS A 38 55.381 0.997 7.622 1.00 1.46 H new ATOM 0 HD2 LYS A 38 52.968 0.320 5.869 1.00 1.59 H new ATOM 0 HD3 LYS A 38 53.979 -0.867 6.670 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.313 -0.060 8.880 1.00 1.90 H new ATOM 0 HE3 LYS A 38 52.506 1.335 8.192 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 50.922 -0.422 8.716 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 50.964 -0.158 7.039 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 51.745 -1.511 7.706 1.00 2.54 H new ATOM 610 N GLN A 39 54.841 5.559 7.479 1.00 1.46 N ATOM 611 CA GLN A 39 54.350 6.944 7.461 1.00 1.71 C ATOM 612 C GLN A 39 55.283 7.816 6.644 1.00 1.74 C ATOM 613 O GLN A 39 54.845 8.603 5.828 1.00 1.79 O ATOM 614 CB GLN A 39 54.211 7.496 8.880 1.00 1.96 C ATOM 615 CG GLN A 39 53.573 8.875 8.771 1.00 2.19 C ATOM 616 CD GLN A 39 52.180 8.701 8.183 1.00 2.55 C ATOM 617 OE1 GLN A 39 52.076 8.584 6.888 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 51.201 8.597 8.896 1.00 3.07 N flip ATOM 0 H GLN A 39 55.041 5.165 8.398 1.00 1.46 H new ATOM 0 HA GLN A 39 53.363 6.951 6.999 1.00 1.71 H new ATOM 0 HB2 GLN A 39 53.595 6.835 9.490 1.00 1.96 H new ATOM 0 HB3 GLN A 39 55.186 7.561 9.364 1.00 1.96 H new ATOM 0 HG2 GLN A 39 53.517 9.348 9.751 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.176 9.525 8.137 1.00 2.19 H new ATOM 0 HE21 GLN A 39 51.294 8.690 9.907 1.00 3.07 H new ATOM 0 HE22 GLN A 39 50.286 8.416 8.483 1.00 3.07 H new ATOM 627 N ARG A 40 56.562 7.665 6.803 1.00 1.82 N ATOM 628 CA ARG A 40 57.471 8.476 5.965 1.00 1.99 C ATOM 629 C ARG A 40 57.245 8.066 4.514 1.00 1.81 C ATOM 630 O ARG A 40 57.251 8.882 3.601 1.00 1.83 O ATOM 631 CB ARG A 40 58.926 8.211 6.356 1.00 2.15 C ATOM 632 CG ARG A 40 59.163 8.682 7.791 1.00 2.77 C ATOM 633 CD ARG A 40 60.641 8.508 8.143 1.00 3.13 C ATOM 634 NE ARG A 40 61.452 9.475 7.350 1.00 3.94 N ATOM 635 CZ ARG A 40 62.752 9.370 7.323 1.00 4.40 C ATOM 636 NH1 ARG A 40 63.345 8.428 8.003 1.00 5.07 N ATOM 637 NH2 ARG A 40 63.459 10.210 6.618 1.00 4.47 N ATOM 0 H ARG A 40 57.009 7.029 7.463 1.00 1.82 H new ATOM 0 HA ARG A 40 57.269 9.538 6.104 1.00 1.99 H new ATOM 0 HB2 ARG A 40 59.149 7.148 6.270 1.00 2.15 H new ATOM 0 HB3 ARG A 40 59.598 8.734 5.675 1.00 2.15 H new ATOM 0 HG2 ARG A 40 58.873 9.728 7.895 1.00 2.77 H new ATOM 0 HG3 ARG A 40 58.543 8.109 8.481 1.00 2.77 H new ATOM 0 HD2 ARG A 40 60.795 8.675 9.209 1.00 3.13 H new ATOM 0 HD3 ARG A 40 60.960 7.488 7.930 1.00 3.13 H new ATOM 0 HE ARG A 40 60.990 10.220 6.828 1.00 3.94 H new ATOM 0 HH11 ARG A 40 62.792 7.773 8.556 1.00 5.07 H new ATOM 0 HH12 ARG A 40 64.361 8.346 7.982 1.00 5.07 H new ATOM 0 HH21 ARG A 40 62.995 10.948 6.088 1.00 4.47 H new ATOM 0 HH22 ARG A 40 64.476 10.129 6.596 1.00 4.47 H new ATOM 651 N HIS A 41 57.033 6.789 4.298 1.00 1.68 N ATOM 652 CA HIS A 41 56.808 6.311 2.913 1.00 1.59 C ATOM 653 C HIS A 41 55.561 7.000 2.380 1.00 1.52 C ATOM 654 O HIS A 41 55.535 7.551 1.297 1.00 1.52 O ATOM 655 CB HIS A 41 56.567 4.797 2.917 1.00 1.56 C ATOM 656 CG HIS A 41 57.733 4.098 3.554 1.00 1.94 C ATOM 657 ND1 HIS A 41 57.621 2.820 4.075 1.00 2.88 N ATOM 658 CD2 HIS A 41 59.025 4.491 3.797 1.00 2.25 C ATOM 659 CE1 HIS A 41 58.809 2.493 4.606 1.00 3.42 C ATOM 660 NE2 HIS A 41 59.705 3.474 4.463 1.00 3.04 N ATOM 0 H HIS A 41 57.008 6.069 5.020 1.00 1.68 H new ATOM 0 HA HIS A 41 57.678 6.535 2.295 1.00 1.59 H new ATOM 0 HB2 HIS A 41 55.651 4.567 3.462 1.00 1.56 H new ATOM 0 HB3 HIS A 41 56.430 4.439 1.897 1.00 1.56 H new ATOM 0 HD1 HIS A 41 56.787 2.234 4.058 1.00 2.88 H new ATOM 0 HD2 HIS A 41 59.450 5.443 3.515 1.00 2.25 H new ATOM 0 HE1 HIS A 41 59.016 1.550 5.091 1.00 3.42 H new ATOM 668 N LEU A 42 54.529 6.971 3.173 1.00 1.58 N ATOM 669 CA LEU A 42 53.250 7.617 2.798 1.00 1.66 C ATOM 670 C LEU A 42 53.427 9.132 2.711 1.00 1.75 C ATOM 671 O LEU A 42 52.805 9.792 1.902 1.00 1.80 O ATOM 672 CB LEU A 42 52.205 7.287 3.862 1.00 1.86 C ATOM 673 CG LEU A 42 52.004 5.769 3.947 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.970 5.446 5.030 1.00 1.81 C ATOM 675 CD2 LEU A 42 51.499 5.248 2.600 1.00 2.19 C ATOM 0 H LEU A 42 54.522 6.515 4.085 1.00 1.58 H new ATOM 0 HA LEU A 42 52.928 7.247 1.825 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.524 7.675 4.829 1.00 1.86 H new ATOM 0 HB3 LEU A 42 51.261 7.774 3.619 1.00 1.86 H new ATOM 0 HG LEU A 42 52.953 5.293 4.195 1.00 1.69 H new ATOM 0 HD11 LEU A 42 50.829 4.367 5.088 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.322 5.818 5.992 1.00 1.81 H new ATOM 0 HD13 LEU A 42 50.022 5.923 4.782 1.00 1.81 H new ATOM 0 HD21 LEU A 42 51.355 4.169 2.658 1.00 2.19 H new ATOM 0 HD22 LEU A 42 50.551 5.728 2.357 1.00 2.19 H new ATOM 0 HD23 LEU A 42 52.230 5.476 1.825 1.00 2.19 H new ATOM 687 N ASP A 43 54.249 9.698 3.558 1.00 1.82 N ATOM 688 CA ASP A 43 54.425 11.167 3.531 1.00 1.99 C ATOM 689 C ASP A 43 54.914 11.588 2.161 1.00 1.95 C ATOM 690 O ASP A 43 54.433 12.554 1.608 1.00 1.91 O ATOM 691 CB ASP A 43 55.445 11.584 4.594 1.00 2.19 C ATOM 692 CG ASP A 43 54.868 11.322 5.986 1.00 1.83 C ATOM 693 OD1 ASP A 43 53.677 11.070 6.074 1.00 2.19 O ATOM 694 OD2 ASP A 43 55.625 11.380 6.940 1.00 2.13 O ATOM 0 H ASP A 43 54.799 9.203 4.260 1.00 1.82 H new ATOM 0 HA ASP A 43 53.472 11.652 3.742 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.372 11.026 4.462 1.00 2.19 H new ATOM 0 HB3 ASP A 43 55.690 12.640 4.483 1.00 2.19 H new ATOM 699 N LYS A 44 55.828 10.849 1.584 1.00 2.03 N ATOM 700 CA LYS A 44 56.303 11.217 0.219 1.00 2.08 C ATOM 701 C LYS A 44 57.465 10.320 -0.195 1.00 2.20 C ATOM 702 O LYS A 44 58.595 10.758 -0.276 1.00 2.39 O ATOM 703 CB LYS A 44 56.790 12.669 0.214 1.00 2.28 C ATOM 704 CG LYS A 44 57.062 13.125 -1.216 1.00 2.54 C ATOM 705 CD LYS A 44 55.721 13.337 -1.919 1.00 2.18 C ATOM 706 CE LYS A 44 55.932 14.127 -3.210 1.00 2.40 C ATOM 707 NZ LYS A 44 56.067 15.576 -2.886 1.00 2.96 N ATOM 0 H LYS A 44 56.259 10.020 1.993 1.00 2.03 H new ATOM 0 HA LYS A 44 55.474 11.094 -0.478 1.00 2.08 H new ATOM 0 HB2 LYS A 44 56.041 13.314 0.673 1.00 2.28 H new ATOM 0 HB3 LYS A 44 57.697 12.759 0.811 1.00 2.28 H new ATOM 0 HG2 LYS A 44 57.640 14.049 -1.216 1.00 2.54 H new ATOM 0 HG3 LYS A 44 57.654 12.379 -1.746 1.00 2.54 H new ATOM 0 HD2 LYS A 44 55.261 12.374 -2.142 1.00 2.18 H new ATOM 0 HD3 LYS A 44 55.036 13.873 -1.262 1.00 2.18 H new ATOM 0 HE2 LYS A 44 56.825 13.773 -3.724 1.00 2.40 H new ATOM 0 HE3 LYS A 44 55.092 13.971 -3.887 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 56.041 16.132 -3.764 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 55.283 15.868 -2.268 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 56.971 15.740 -2.400 1.00 2.96 H new ATOM 721 N LYS A 45 57.209 9.078 -0.474 1.00 2.16 N ATOM 722 CA LYS A 45 58.327 8.191 -0.899 1.00 2.37 C ATOM 723 C LYS A 45 58.614 8.388 -2.369 1.00 2.47 C ATOM 724 O LYS A 45 57.714 8.517 -3.176 1.00 2.66 O ATOM 725 CB LYS A 45 57.997 6.723 -0.703 1.00 2.31 C ATOM 726 CG LYS A 45 59.275 5.917 -0.953 1.00 2.69 C ATOM 727 CD LYS A 45 58.977 4.430 -0.792 1.00 2.22 C ATOM 728 CE LYS A 45 60.277 3.631 -0.901 1.00 2.39 C ATOM 729 NZ LYS A 45 61.035 3.736 0.379 1.00 2.67 N ATOM 0 H LYS A 45 56.289 8.640 -0.428 1.00 2.16 H new ATOM 0 HA LYS A 45 59.186 8.457 -0.283 1.00 2.37 H new ATOM 0 HB2 LYS A 45 57.626 6.547 0.307 1.00 2.31 H new ATOM 0 HB3 LYS A 45 57.210 6.414 -1.391 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.653 6.117 -1.955 1.00 2.69 H new ATOM 0 HG3 LYS A 45 60.053 6.221 -0.252 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.505 4.246 0.173 1.00 2.22 H new ATOM 0 HD3 LYS A 45 58.273 4.105 -1.558 1.00 2.22 H new ATOM 0 HE2 LYS A 45 60.057 2.586 -1.121 1.00 2.39 H new ATOM 0 HE3 LYS A 45 60.881 4.010 -1.726 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 61.828 3.063 0.369 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 61.403 4.703 0.486 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 60.404 3.515 1.175 1.00 2.67 H new ATOM 743 N GLN A 46 59.853 8.376 -2.741 1.00 2.69 N ATOM 744 CA GLN A 46 60.157 8.522 -4.173 1.00 2.87 C ATOM 745 C GLN A 46 59.352 7.452 -4.918 1.00 2.61 C ATOM 746 O GLN A 46 58.735 7.717 -5.931 1.00 3.00 O ATOM 747 CB GLN A 46 61.650 8.279 -4.367 1.00 3.28 C ATOM 748 CG GLN A 46 62.030 8.557 -5.809 1.00 3.71 C ATOM 749 CD GLN A 46 63.519 8.300 -5.991 1.00 3.83 C ATOM 750 OE1 GLN A 46 64.270 8.252 -5.036 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.958 8.055 -7.183 1.00 4.24 N ATOM 0 H GLN A 46 60.658 8.273 -2.123 1.00 2.69 H new ATOM 0 HA GLN A 46 59.901 9.514 -4.546 1.00 2.87 H new ATOM 0 HB2 GLN A 46 62.223 8.923 -3.699 1.00 3.28 H new ATOM 0 HB3 GLN A 46 61.897 7.250 -4.108 1.00 3.28 H new ATOM 0 HG2 GLN A 46 61.454 7.919 -6.479 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.792 9.589 -6.068 1.00 3.71 H new ATOM 0 HE21 GLN A 46 63.322 8.097 -7.979 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.940 7.820 -7.326 1.00 4.24 H new ATOM 760 N ARG A 47 59.306 6.254 -4.382 1.00 2.22 N ATOM 761 CA ARG A 47 58.490 5.177 -5.016 1.00 2.31 C ATOM 762 C ARG A 47 58.157 4.071 -4.003 1.00 1.97 C ATOM 763 O ARG A 47 59.025 3.350 -3.554 1.00 2.14 O ATOM 764 CB ARG A 47 59.260 4.542 -6.173 1.00 2.57 C ATOM 765 CG ARG A 47 59.452 5.554 -7.302 1.00 3.35 C ATOM 766 CD ARG A 47 60.107 4.861 -8.498 1.00 3.42 C ATOM 767 NE ARG A 47 60.482 5.882 -9.515 1.00 3.40 N ATOM 768 CZ ARG A 47 61.476 5.657 -10.330 1.00 3.48 C ATOM 769 NH1 ARG A 47 62.137 4.534 -10.259 1.00 3.60 N ATOM 770 NH2 ARG A 47 61.809 6.555 -11.216 1.00 3.72 N ATOM 0 H ARG A 47 59.800 5.979 -3.533 1.00 2.22 H new ATOM 0 HA ARG A 47 57.569 5.634 -5.377 1.00 2.31 H new ATOM 0 HB2 ARG A 47 60.230 4.189 -5.823 1.00 2.57 H new ATOM 0 HB3 ARG A 47 58.719 3.671 -6.544 1.00 2.57 H new ATOM 0 HG2 ARG A 47 58.491 5.977 -7.594 1.00 3.35 H new ATOM 0 HG3 ARG A 47 60.074 6.382 -6.962 1.00 3.35 H new ATOM 0 HD2 ARG A 47 60.991 4.311 -8.175 1.00 3.42 H new ATOM 0 HD3 ARG A 47 59.421 4.134 -8.932 1.00 3.42 H new ATOM 0 HE ARG A 47 59.962 6.757 -9.575 1.00 3.40 H new ATOM 0 HH11 ARG A 47 61.877 3.832 -9.566 1.00 3.60 H new ATOM 0 HH12 ARG A 47 62.914 4.358 -10.896 1.00 3.60 H new ATOM 0 HH21 ARG A 47 61.292 7.433 -11.272 1.00 3.72 H new ATOM 0 HH22 ARG A 47 62.586 6.379 -11.853 1.00 3.72 H new ATOM 784 N PHE A 48 56.901 3.877 -3.705 1.00 1.61 N ATOM 785 CA PHE A 48 56.506 2.754 -2.798 1.00 1.32 C ATOM 786 C PHE A 48 55.792 1.779 -3.739 1.00 1.24 C ATOM 787 O PHE A 48 54.957 2.200 -4.508 1.00 1.22 O ATOM 788 CB PHE A 48 55.558 3.293 -1.707 1.00 1.14 C ATOM 789 CG PHE A 48 55.625 2.490 -0.411 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.857 2.087 0.139 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.433 2.164 0.255 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.886 1.362 1.340 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.470 1.437 1.453 1.00 1.16 C ATOM 794 CZ PHE A 48 55.697 1.038 1.994 1.00 1.11 C ATOM 0 H PHE A 48 56.128 4.447 -4.049 1.00 1.61 H new ATOM 0 HA PHE A 48 57.338 2.282 -2.275 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.808 4.333 -1.497 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.535 3.281 -2.083 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.780 2.336 -0.364 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.484 2.474 -0.157 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.832 1.054 1.760 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.550 1.185 1.959 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.724 0.479 2.918 1.00 1.11 H new ATOM 804 N HIS A 49 56.133 0.517 -3.765 1.00 1.30 N ATOM 805 CA HIS A 49 55.468 -0.380 -4.770 1.00 1.34 C ATOM 806 C HIS A 49 54.706 -1.552 -4.147 1.00 1.24 C ATOM 807 O HIS A 49 55.131 -2.165 -3.188 1.00 1.19 O ATOM 808 CB HIS A 49 56.524 -0.917 -5.734 1.00 1.63 C ATOM 809 CG HIS A 49 57.079 0.206 -6.565 1.00 2.16 C ATOM 810 ND1 HIS A 49 56.301 0.911 -7.470 1.00 2.89 N ATOM 811 CD2 HIS A 49 58.339 0.743 -6.658 1.00 2.79 C ATOM 812 CE1 HIS A 49 57.093 1.821 -8.065 1.00 3.74 C ATOM 813 NE2 HIS A 49 58.346 1.761 -7.607 1.00 3.73 N ATOM 0 H HIS A 49 56.821 0.074 -3.156 1.00 1.30 H new ATOM 0 HA HIS A 49 54.726 0.227 -5.289 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.327 -1.399 -5.176 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.085 -1.677 -6.381 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.195 0.424 -6.082 1.00 2.79 H new ATOM 0 HE1 HIS A 49 56.757 2.515 -8.821 1.00 3.74 H new ATOM 0 HE2 HIS A 49 59.138 2.337 -7.892 1.00 3.73 H new ATOM 821 N ASN A 50 53.572 -1.862 -4.733 1.00 1.31 N ATOM 822 CA ASN A 50 52.730 -2.994 -4.254 1.00 1.32 C ATOM 823 C ASN A 50 52.704 -4.140 -5.267 1.00 1.63 C ATOM 824 O ASN A 50 52.293 -3.981 -6.410 1.00 1.75 O ATOM 825 CB ASN A 50 51.300 -2.518 -4.028 1.00 1.31 C ATOM 826 CG ASN A 50 50.433 -3.695 -3.583 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.536 -4.105 -4.294 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.697 -4.292 -2.464 1.00 1.55 N ATOM 0 H ASN A 50 53.192 -1.365 -5.539 1.00 1.31 H new ATOM 0 HA ASN A 50 53.165 -3.354 -3.322 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.282 -1.734 -3.271 1.00 1.31 H new ATOM 0 HB3 ASN A 50 50.901 -2.085 -4.945 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.152 -5.106 -2.179 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.450 -3.948 -1.868 1.00 1.55 H new ATOM 835 N ILE A 51 53.089 -5.302 -4.819 1.00 1.84 N ATOM 836 CA ILE A 51 53.060 -6.518 -5.672 1.00 2.23 C ATOM 837 C ILE A 51 52.023 -7.451 -5.058 1.00 2.31 C ATOM 838 O ILE A 51 51.917 -7.550 -3.853 1.00 2.11 O ATOM 839 CB ILE A 51 54.432 -7.194 -5.671 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.501 -6.192 -6.105 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.421 -8.376 -6.641 1.00 2.95 C ATOM 842 CD1 ILE A 51 55.046 -5.491 -7.384 1.00 2.95 C ATOM 0 H ILE A 51 53.431 -5.461 -3.871 1.00 1.84 H new ATOM 0 HA ILE A 51 52.811 -6.269 -6.704 1.00 2.23 H new ATOM 0 HB ILE A 51 54.656 -7.549 -4.665 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.671 -5.460 -5.316 1.00 2.66 H new ATOM 0 HG13 ILE A 51 56.448 -6.704 -6.274 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.399 -8.857 -6.640 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.663 -9.095 -6.330 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.193 -8.020 -7.646 1.00 2.95 H new ATOM 0 HD11 ILE A 51 55.806 -4.775 -7.697 1.00 2.95 H new ATOM 0 HD12 ILE A 51 54.898 -6.230 -8.171 1.00 2.95 H new ATOM 0 HD13 ILE A 51 54.109 -4.967 -7.198 1.00 2.95 H new ATOM 854 N ARG A 52 51.225 -8.110 -5.842 1.00 2.70 N ATOM 855 CA ARG A 52 50.195 -8.977 -5.219 1.00 2.89 C ATOM 856 C ARG A 52 50.871 -9.932 -4.235 1.00 2.74 C ATOM 857 O ARG A 52 51.947 -10.442 -4.479 1.00 2.95 O ATOM 858 CB ARG A 52 49.480 -9.783 -6.305 1.00 3.43 C ATOM 859 CG ARG A 52 48.710 -8.832 -7.223 1.00 3.60 C ATOM 860 CD ARG A 52 47.898 -9.644 -8.234 1.00 4.27 C ATOM 861 NE ARG A 52 48.810 -10.536 -9.005 1.00 4.76 N ATOM 862 CZ ARG A 52 49.333 -10.123 -10.128 1.00 5.02 C ATOM 863 NH1 ARG A 52 49.061 -8.927 -10.574 1.00 5.33 N ATOM 864 NH2 ARG A 52 50.130 -10.907 -10.803 1.00 5.19 N ATOM 0 H ARG A 52 51.238 -8.089 -6.862 1.00 2.70 H new ATOM 0 HA ARG A 52 49.468 -8.361 -4.691 1.00 2.89 H new ATOM 0 HB2 ARG A 52 50.204 -10.357 -6.883 1.00 3.43 H new ATOM 0 HB3 ARG A 52 48.796 -10.500 -5.850 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.047 -8.198 -6.634 1.00 3.60 H new ATOM 0 HG3 ARG A 52 49.403 -8.172 -7.744 1.00 3.60 H new ATOM 0 HD2 ARG A 52 47.143 -10.237 -7.717 1.00 4.27 H new ATOM 0 HD3 ARG A 52 47.368 -8.975 -8.912 1.00 4.27 H new ATOM 0 HE ARG A 52 49.026 -11.470 -8.655 1.00 4.76 H new ATOM 0 HH11 ARG A 52 48.440 -8.315 -10.045 1.00 5.33 H new ATOM 0 HH12 ARG A 52 49.470 -8.605 -11.451 1.00 5.33 H new ATOM 0 HH21 ARG A 52 50.343 -11.841 -10.453 1.00 5.19 H new ATOM 0 HH22 ARG A 52 50.539 -10.585 -11.680 1.00 5.19 H new ATOM 878 N GLY A 53 50.235 -10.176 -3.124 1.00 2.47 N ATOM 879 CA GLY A 53 50.811 -11.098 -2.107 1.00 2.39 C ATOM 880 C GLY A 53 52.132 -10.545 -1.551 1.00 2.26 C ATOM 881 O GLY A 53 52.589 -10.969 -0.508 1.00 2.34 O ATOM 0 H GLY A 53 49.332 -9.772 -2.875 1.00 2.47 H new ATOM 0 HA2 GLY A 53 50.100 -11.238 -1.293 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.982 -12.078 -2.554 1.00 2.39 H new ATOM 885 N ARG A 54 52.769 -9.622 -2.230 1.00 2.12 N ATOM 886 CA ARG A 54 54.068 -9.098 -1.706 1.00 2.09 C ATOM 887 C ARG A 54 54.116 -7.561 -1.779 1.00 1.78 C ATOM 888 O ARG A 54 53.725 -6.963 -2.760 1.00 1.75 O ATOM 889 CB ARG A 54 55.197 -9.702 -2.545 1.00 2.42 C ATOM 890 CG ARG A 54 56.559 -9.326 -1.961 1.00 2.62 C ATOM 891 CD ARG A 54 57.653 -9.905 -2.861 1.00 2.74 C ATOM 892 NE ARG A 54 58.992 -9.681 -2.248 1.00 2.95 N ATOM 893 CZ ARG A 54 60.039 -10.282 -2.744 1.00 3.27 C ATOM 894 NH1 ARG A 54 59.908 -11.078 -3.770 1.00 3.50 N ATOM 895 NH2 ARG A 54 61.216 -10.092 -2.216 1.00 3.68 N ATOM 0 H ARG A 54 52.452 -9.215 -3.110 1.00 2.12 H new ATOM 0 HA ARG A 54 54.179 -9.379 -0.659 1.00 2.09 H new ATOM 0 HB2 ARG A 54 55.095 -10.787 -2.576 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.125 -9.346 -3.573 1.00 2.42 H new ATOM 0 HG2 ARG A 54 56.657 -8.242 -1.896 1.00 2.62 H new ATOM 0 HG3 ARG A 54 56.657 -9.716 -0.948 1.00 2.62 H new ATOM 0 HD2 ARG A 54 57.486 -10.972 -3.009 1.00 2.74 H new ATOM 0 HD3 ARG A 54 57.612 -9.436 -3.844 1.00 2.74 H new ATOM 0 HE ARG A 54 59.090 -9.061 -1.444 1.00 2.95 H new ATOM 0 HH11 ARG A 54 58.988 -11.230 -4.183 1.00 3.50 H new ATOM 0 HH12 ARG A 54 60.726 -11.548 -4.158 1.00 3.50 H new ATOM 0 HH21 ARG A 54 61.321 -9.472 -1.413 1.00 3.68 H new ATOM 0 HH22 ARG A 54 62.032 -10.563 -2.606 1.00 3.68 H new ATOM 909 N TRP A 55 54.615 -6.922 -0.749 1.00 1.59 N ATOM 910 CA TRP A 55 54.714 -5.427 -0.754 1.00 1.34 C ATOM 911 C TRP A 55 56.190 -5.019 -0.715 1.00 1.37 C ATOM 912 O TRP A 55 57.006 -5.704 -0.131 1.00 1.44 O ATOM 913 CB TRP A 55 53.990 -4.846 0.465 1.00 1.16 C ATOM 914 CG TRP A 55 52.952 -3.886 0.002 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.634 -4.158 -0.123 1.00 1.31 C ATOM 916 CD2 TRP A 55 53.130 -2.511 -0.425 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.988 -3.021 -0.569 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.872 -1.984 -0.776 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.252 -1.673 -0.532 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.731 -0.676 -1.219 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.114 -0.358 -0.983 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.853 0.143 -1.326 1.00 0.80 C ATOM 0 H TRP A 55 54.960 -7.373 0.099 1.00 1.59 H new ATOM 0 HA TRP A 55 54.247 -5.040 -1.660 1.00 1.34 H new ATOM 0 HB2 TRP A 55 53.530 -5.646 1.046 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.701 -4.344 1.121 1.00 1.16 H new ATOM 0 HD1 TRP A 55 51.164 -5.107 0.090 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.982 -2.957 -0.726 1.00 1.25 H new ATOM 0 HE3 TRP A 55 55.229 -2.048 -0.264 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.755 -0.295 -1.480 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 54.985 0.275 -1.067 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.750 1.161 -1.672 1.00 0.80 H new ATOM 933 N THR A 56 56.559 -3.921 -1.334 1.00 1.42 N ATOM 934 CA THR A 56 57.997 -3.530 -1.305 1.00 1.64 C ATOM 935 C THR A 56 58.166 -2.024 -1.109 1.00 1.58 C ATOM 936 O THR A 56 57.271 -1.237 -1.354 1.00 1.54 O ATOM 937 CB THR A 56 58.670 -3.948 -2.606 1.00 1.95 C ATOM 938 OG1 THR A 56 60.076 -3.869 -2.446 1.00 2.97 O ATOM 939 CG2 THR A 56 58.229 -3.020 -3.724 1.00 2.51 C ATOM 0 H THR A 56 55.939 -3.294 -1.846 1.00 1.42 H new ATOM 0 HA THR A 56 58.464 -4.038 -0.461 1.00 1.64 H new ATOM 0 HB THR A 56 58.388 -4.971 -2.857 1.00 1.95 H new ATOM 0 HG1 THR A 56 60.425 -3.126 -2.981 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.710 -3.318 -4.655 1.00 2.51 H new ATOM 0 HG22 THR A 56 57.147 -3.078 -3.840 1.00 2.51 H new ATOM 0 HG23 THR A 56 58.513 -1.996 -3.480 1.00 2.51 H new ATOM 947 N GLY A 57 59.329 -1.631 -0.667 1.00 1.68 N ATOM 948 CA GLY A 57 59.616 -0.189 -0.437 1.00 1.73 C ATOM 949 C GLY A 57 60.845 -0.084 0.460 1.00 1.86 C ATOM 950 O GLY A 57 61.963 -0.013 -0.008 1.00 2.16 O ATOM 0 H GLY A 57 60.104 -2.259 -0.453 1.00 1.68 H new ATOM 0 HA2 GLY A 57 59.793 0.319 -1.385 1.00 1.73 H new ATOM 0 HA3 GLY A 57 58.761 0.299 0.031 1.00 1.73 H new ATOM 954 N ARG A 58 60.650 -0.090 1.747 1.00 2.24 N ATOM 955 CA ARG A 58 61.813 -0.010 2.669 1.00 2.55 C ATOM 956 C ARG A 58 62.854 -1.068 2.432 1.00 1.60 C ATOM 957 O ARG A 58 64.033 -0.823 2.594 1.00 1.78 O ATOM 958 CB ARG A 58 61.361 -0.135 4.115 1.00 3.48 C ATOM 959 CG ARG A 58 62.610 -0.372 4.965 1.00 3.78 C ATOM 960 CD ARG A 58 62.268 -0.295 6.446 1.00 4.78 C ATOM 961 NE ARG A 58 61.744 1.069 6.748 1.00 5.18 N ATOM 962 CZ ARG A 58 62.497 2.122 6.553 1.00 4.98 C ATOM 963 NH1 ARG A 58 63.732 1.982 6.159 1.00 4.52 N ATOM 964 NH2 ARG A 58 62.016 3.317 6.759 1.00 5.42 N ATOM 0 H ARG A 58 59.738 -0.147 2.199 1.00 2.24 H new ATOM 0 HA ARG A 58 62.262 0.963 2.468 1.00 2.55 H new ATOM 0 HB2 ARG A 58 60.845 0.770 4.435 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.658 -0.960 4.227 1.00 3.48 H new ATOM 0 HG2 ARG A 58 63.035 -1.349 4.734 1.00 3.78 H new ATOM 0 HG3 ARG A 58 63.369 0.371 4.722 1.00 3.78 H new ATOM 0 HD2 ARG A 58 61.525 -1.050 6.701 1.00 4.78 H new ATOM 0 HD3 ARG A 58 63.152 -0.502 7.049 1.00 4.78 H new ATOM 0 HE ARG A 58 60.796 1.181 7.108 1.00 5.18 H new ATOM 0 HH11 ARG A 58 64.115 1.050 6.002 1.00 4.52 H new ATOM 0 HH12 ARG A 58 64.316 2.805 6.008 1.00 4.52 H new ATOM 0 HH21 ARG A 58 61.052 3.432 7.072 1.00 5.42 H new ATOM 0 HH22 ARG A 58 62.604 4.137 6.607 1.00 5.42 H new ATOM 978 N CYS A 59 62.472 -2.241 2.130 1.00 1.23 N ATOM 979 CA CYS A 59 63.506 -3.263 1.991 1.00 1.33 C ATOM 980 C CYS A 59 64.504 -2.809 0.944 1.00 1.72 C ATOM 981 O CYS A 59 65.681 -3.117 1.011 1.00 2.10 O ATOM 982 CB CYS A 59 62.883 -4.562 1.599 1.00 1.78 C ATOM 983 SG CYS A 59 63.985 -5.861 2.177 1.00 1.81 S ATOM 0 H CYS A 59 61.510 -2.541 1.974 1.00 1.23 H new ATOM 0 HA CYS A 59 64.023 -3.406 2.940 1.00 1.33 H new ATOM 0 HB2 CYS A 59 61.894 -4.667 2.045 1.00 1.78 H new ATOM 0 HB3 CYS A 59 62.753 -4.618 0.518 1.00 1.78 H new ATOM 0 HG CYS A 59 65.171 -5.367 2.377 1.00 1.81 H new ATOM 988 N MET A 60 64.061 -2.050 -0.011 1.00 2.25 N ATOM 989 CA MET A 60 65.022 -1.565 -1.027 1.00 2.82 C ATOM 990 C MET A 60 66.130 -0.849 -0.264 1.00 2.49 C ATOM 991 O MET A 60 67.296 -0.953 -0.588 1.00 2.60 O ATOM 992 CB MET A 60 64.328 -0.586 -1.978 1.00 3.75 C ATOM 993 CG MET A 60 65.277 -0.227 -3.123 1.00 4.44 C ATOM 994 SD MET A 60 64.540 1.085 -4.130 1.00 5.37 S ATOM 995 CE MET A 60 63.110 0.144 -4.718 1.00 5.65 C ATOM 0 H MET A 60 63.094 -1.749 -0.131 1.00 2.25 H new ATOM 0 HA MET A 60 65.417 -2.388 -1.623 1.00 2.82 H new ATOM 0 HB2 MET A 60 63.416 -1.032 -2.374 1.00 3.75 H new ATOM 0 HB3 MET A 60 64.034 0.315 -1.439 1.00 3.75 H new ATOM 0 HG2 MET A 60 66.237 0.102 -2.724 1.00 4.44 H new ATOM 0 HG3 MET A 60 65.471 -1.106 -3.738 1.00 4.44 H new ATOM 0 HE1 MET A 60 62.884 0.430 -5.745 1.00 5.65 H new ATOM 0 HE2 MET A 60 63.335 -0.922 -4.679 1.00 5.65 H new ATOM 0 HE3 MET A 60 62.249 0.357 -4.084 1.00 5.65 H new