USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 491 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 16 SER OG : rot -170:sc= 0.993 USER MOD Set 1.2: A 18 GLN : amide:sc= 0 X(o=2.3,f=2.2) USER MOD Set 1.3: A 19 THR OG1 : rot 75:sc= 1.32 USER MOD Single : A 5 THR OG1 : rot -66:sc= 1.11 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 154:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 18:sc= 0.292 USER MOD Single : A 37 LYS NZ :NH3+ 140:sc= 1.24 (180deg=0.27) USER MOD Single : A 42 MET CE :methyl 153:sc= -1.97 (180deg=-4!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : B 5 THR OG1 : rot -47:sc= 1.05 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 30:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0605 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN :FLIP amide:sc= -0.464 F(o=-3!,f=-0.46) USER MOD Single : B 19 THR OG1 : rot -150:sc= -0.622 USER MOD Single : B 21 SER OG : rot -173:sc= 0.618 USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 MET CE :methyl 159:sc= -1.91 (180deg=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -6.935 -0.060 -10.682 1.00 3.14 N ATOM 73 CA THR A 5 -6.895 0.139 -9.251 1.00 3.01 C ATOM 74 C THR A 5 -8.310 0.049 -8.759 1.00 2.85 C ATOM 75 O THR A 5 -9.249 0.173 -9.543 1.00 2.89 O ATOM 76 CB THR A 5 -6.304 1.500 -8.829 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.058 2.578 -9.394 1.00 3.55 O ATOM 78 CG2 THR A 5 -4.849 1.615 -9.240 1.00 3.52 C ATOM 0 HA THR A 5 -6.243 -0.621 -8.820 1.00 3.01 H new ATOM 0 HB THR A 5 -6.362 1.562 -7.742 1.00 3.29 H new ATOM 0 HG1 THR A 5 -6.961 2.569 -10.369 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.459 2.584 -8.930 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.272 0.822 -8.763 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.768 1.521 -10.323 1.00 3.52 H new ATOM 86 N LEU A 6 -8.486 -0.183 -7.486 1.00 2.72 N ATOM 87 CA LEU A 6 -9.829 -0.275 -6.959 1.00 2.62 C ATOM 88 C LEU A 6 -10.604 1.026 -7.192 1.00 2.85 C ATOM 89 O LEU A 6 -11.830 1.028 -7.260 1.00 2.79 O ATOM 90 CB LEU A 6 -9.803 -0.670 -5.501 1.00 2.55 C ATOM 91 CG LEU A 6 -10.261 -2.091 -5.246 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.416 -2.342 -3.757 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.560 -2.362 -5.990 1.00 2.25 C ATOM 0 H LEU A 6 -7.738 -0.310 -6.804 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.359 -1.059 -7.499 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.789 -0.551 -5.120 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.438 0.014 -4.937 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.504 -2.780 -5.621 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.746 -3.368 -3.593 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.459 -2.185 -3.260 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.155 -1.654 -3.347 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.881 -3.386 -5.800 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.329 -1.671 -5.644 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.402 -2.223 -7.060 1.00 2.25 H new ATOM 105 N TYR A 7 -9.861 2.121 -7.332 1.00 3.13 N ATOM 106 CA TYR A 7 -10.441 3.445 -7.593 1.00 3.41 C ATOM 107 C TYR A 7 -11.125 3.460 -8.955 1.00 3.42 C ATOM 108 O TYR A 7 -12.186 4.051 -9.144 1.00 3.50 O ATOM 109 CB TYR A 7 -9.351 4.520 -7.605 1.00 3.74 C ATOM 110 CG TYR A 7 -8.921 5.024 -6.250 1.00 3.86 C ATOM 111 CD1 TYR A 7 -9.819 5.645 -5.390 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.599 4.899 -5.843 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.410 6.124 -4.162 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.184 5.380 -4.619 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.093 5.991 -3.783 1.00 4.20 C ATOM 116 OH TYR A 7 -7.682 6.475 -2.564 1.00 4.39 O ATOM 0 H TYR A 7 -8.843 2.121 -7.269 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.161 3.652 -6.801 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.477 4.120 -8.119 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -9.707 5.367 -8.192 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -10.852 5.754 -5.687 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -6.885 4.418 -6.495 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.119 6.601 -3.502 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.152 5.278 -4.317 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.725 6.301 -2.449 1.00 4.39 H new ATOM 126 N ASP A 8 -10.490 2.760 -9.878 1.00 3.37 N ATOM 127 CA ASP A 8 -10.920 2.666 -11.265 1.00 3.45 C ATOM 128 C ASP A 8 -12.254 1.955 -11.348 1.00 3.21 C ATOM 129 O ASP A 8 -13.172 2.413 -12.030 1.00 3.31 O ATOM 130 CB ASP A 8 -9.844 1.914 -12.077 1.00 3.49 C ATOM 131 CG ASP A 8 -8.607 2.745 -12.371 1.00 3.79 C ATOM 132 OD1 ASP A 8 -8.713 3.762 -13.085 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.515 2.359 -11.900 1.00 3.72 O ATOM 0 H ASP A 8 -9.642 2.229 -9.681 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.045 3.665 -11.682 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.548 1.019 -11.529 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.279 1.581 -13.019 1.00 3.49 H new ATOM 138 N VAL A 9 -12.367 0.845 -10.632 1.00 2.91 N ATOM 139 CA VAL A 9 -13.590 0.078 -10.628 1.00 2.70 C ATOM 140 C VAL A 9 -14.669 0.854 -9.913 1.00 2.72 C ATOM 141 O VAL A 9 -15.809 0.915 -10.346 1.00 2.70 O ATOM 142 CB VAL A 9 -13.387 -1.278 -9.937 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.690 -2.030 -9.840 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.356 -2.105 -10.676 1.00 2.45 C ATOM 0 H VAL A 9 -11.623 0.461 -10.049 1.00 2.91 H new ATOM 0 HA VAL A 9 -13.887 -0.104 -11.661 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.022 -1.091 -8.927 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.522 -2.987 -9.347 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.405 -1.445 -9.262 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.086 -2.202 -10.841 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.227 -3.062 -10.170 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.693 -2.277 -11.698 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.405 -1.572 -10.692 1.00 2.45 H new ATOM 154 N ALA A 10 -14.269 1.463 -8.816 1.00 2.80 N ATOM 155 CA ALA A 10 -15.172 2.245 -7.983 1.00 2.91 C ATOM 156 C ALA A 10 -15.832 3.363 -8.770 1.00 3.14 C ATOM 157 O ALA A 10 -17.054 3.537 -8.723 1.00 3.12 O ATOM 158 CB ALA A 10 -14.397 2.802 -6.809 1.00 3.09 C ATOM 0 H ALA A 10 -13.309 1.432 -8.473 1.00 2.80 H new ATOM 0 HA ALA A 10 -15.970 1.596 -7.623 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.064 3.390 -6.178 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -13.978 1.981 -6.227 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.590 3.437 -7.174 1.00 3.09 H new ATOM 164 N GLU A 11 -15.032 4.083 -9.528 1.00 3.37 N ATOM 165 CA GLU A 11 -15.542 5.192 -10.316 1.00 3.64 C ATOM 166 C GLU A 11 -16.444 4.670 -11.412 1.00 3.52 C ATOM 167 O GLU A 11 -17.556 5.159 -11.615 1.00 3.57 O ATOM 168 CB GLU A 11 -14.399 6.000 -10.927 1.00 3.95 C ATOM 169 CG GLU A 11 -13.873 7.102 -10.030 1.00 4.31 C ATOM 170 CD GLU A 11 -12.826 7.946 -10.723 1.00 4.89 C ATOM 171 OE1 GLU A 11 -13.001 8.245 -11.925 1.00 5.24 O ATOM 172 OE2 GLU A 11 -11.828 8.310 -10.072 1.00 5.23 O ATOM 0 H GLU A 11 -14.029 3.923 -9.617 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.111 5.848 -9.657 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -13.580 5.323 -11.172 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.740 6.440 -11.864 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.700 7.738 -9.714 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.446 6.663 -9.128 1.00 4.31 H new ATOM 179 N TYR A 12 -15.935 3.683 -12.123 1.00 3.40 N ATOM 180 CA TYR A 12 -16.651 3.057 -13.214 1.00 3.35 C ATOM 181 C TYR A 12 -17.949 2.402 -12.738 1.00 3.08 C ATOM 182 O TYR A 12 -18.908 2.286 -13.504 1.00 3.11 O ATOM 183 CB TYR A 12 -15.746 2.020 -13.865 1.00 3.31 C ATOM 184 CG TYR A 12 -16.307 1.421 -15.125 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.532 2.221 -16.225 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.614 0.073 -15.213 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.049 1.706 -17.388 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.134 -0.460 -16.375 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.331 0.278 -17.431 1.00 3.64 C ATOM 190 OH TYR A 12 -17.874 -0.169 -18.620 1.00 3.82 O ATOM 0 H TYR A 12 -15.008 3.292 -11.958 1.00 3.40 H new ATOM 0 HA TYR A 12 -16.924 3.825 -13.937 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -14.785 2.483 -14.092 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.554 1.221 -13.149 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.297 3.274 -16.171 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.444 -0.569 -14.361 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.240 2.339 -18.242 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.383 -1.510 -16.410 1.00 3.34 H new ATOM 0 HH TYR A 12 -17.652 -1.115 -18.746 1.00 3.82 H new ATOM 200 N ALA A 13 -17.992 1.987 -11.475 1.00 2.87 N ATOM 201 CA ALA A 13 -19.180 1.335 -10.942 1.00 2.66 C ATOM 202 C ALA A 13 -20.174 2.377 -10.463 1.00 2.78 C ATOM 203 O ALA A 13 -21.388 2.161 -10.461 1.00 2.70 O ATOM 204 CB ALA A 13 -18.798 0.433 -9.792 1.00 2.47 C ATOM 0 H ALA A 13 -17.226 2.090 -10.809 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.639 0.739 -11.731 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.691 -0.052 -9.398 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.098 -0.326 -10.142 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.329 1.025 -9.006 1.00 2.47 H new ATOM 210 N GLY A 14 -19.638 3.517 -10.067 1.00 3.02 N ATOM 211 CA GLY A 14 -20.459 4.606 -9.599 1.00 3.22 C ATOM 212 C GLY A 14 -20.699 4.496 -8.123 1.00 3.21 C ATOM 213 O GLY A 14 -21.777 4.812 -7.619 1.00 3.28 O ATOM 0 H GLY A 14 -18.636 3.708 -10.062 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -19.973 5.556 -9.823 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.412 4.602 -10.128 1.00 3.22 H new ATOM 217 N VAL A 15 -19.677 4.023 -7.441 1.00 3.16 N ATOM 218 CA VAL A 15 -19.726 3.816 -6.005 1.00 3.22 C ATOM 219 C VAL A 15 -18.424 4.259 -5.383 1.00 3.39 C ATOM 220 O VAL A 15 -17.378 4.157 -6.019 1.00 3.33 O ATOM 221 CB VAL A 15 -19.985 2.347 -5.674 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.438 2.006 -5.895 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.119 1.484 -6.543 1.00 2.72 C ATOM 0 H VAL A 15 -18.785 3.770 -7.866 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.546 4.408 -5.598 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.745 2.169 -4.626 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.606 0.956 -5.655 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.060 2.629 -5.252 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.699 2.186 -6.938 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.301 0.435 -6.310 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.356 1.669 -7.591 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.071 1.720 -6.361 1.00 2.72 H new ATOM 233 N SER A 16 -18.475 4.785 -4.170 1.00 3.63 N ATOM 234 CA SER A 16 -17.257 5.252 -3.532 1.00 3.82 C ATOM 235 C SER A 16 -16.246 4.121 -3.452 1.00 3.58 C ATOM 236 O SER A 16 -16.612 2.953 -3.293 1.00 3.34 O ATOM 237 CB SER A 16 -17.520 5.866 -2.150 1.00 4.13 C ATOM 238 OG SER A 16 -17.793 4.877 -1.173 1.00 4.34 O ATOM 0 H SER A 16 -19.326 4.898 -3.619 1.00 3.63 H new ATOM 0 HA SER A 16 -16.844 6.051 -4.148 1.00 3.82 H new ATOM 0 HB2 SER A 16 -16.653 6.450 -1.842 1.00 4.13 H new ATOM 0 HB3 SER A 16 -18.362 6.555 -2.214 1.00 4.13 H new ATOM 0 HG SER A 16 -18.109 5.307 -0.351 1.00 4.34 H new ATOM 244 N TYR A 17 -14.991 4.484 -3.588 1.00 3.68 N ATOM 245 CA TYR A 17 -13.878 3.548 -3.540 1.00 3.49 C ATOM 246 C TYR A 17 -14.002 2.577 -2.380 1.00 3.42 C ATOM 247 O TYR A 17 -13.914 1.361 -2.550 1.00 3.16 O ATOM 248 CB TYR A 17 -12.610 4.360 -3.383 1.00 3.71 C ATOM 249 CG TYR A 17 -11.405 3.521 -3.142 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.906 2.738 -4.155 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.766 3.516 -1.913 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.798 1.975 -3.967 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.647 2.743 -1.712 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.165 1.974 -2.747 1.00 3.28 C ATOM 255 OH TYR A 17 -8.048 1.207 -2.567 1.00 3.16 O ATOM 0 H TYR A 17 -14.705 5.451 -3.738 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.868 2.956 -4.455 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.455 4.958 -4.281 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.732 5.056 -2.553 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.402 2.729 -5.114 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.150 4.124 -1.107 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.415 1.370 -4.775 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.151 2.739 -0.752 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.719 1.318 -1.650 1.00 3.16 H new ATOM 265 N GLN A 18 -14.231 3.137 -1.213 1.00 3.70 N ATOM 266 CA GLN A 18 -14.361 2.368 0.018 1.00 3.76 C ATOM 267 C GLN A 18 -15.545 1.392 -0.024 1.00 3.60 C ATOM 268 O GLN A 18 -15.564 0.402 0.705 1.00 3.59 O ATOM 269 CB GLN A 18 -14.480 3.322 1.210 1.00 4.16 C ATOM 270 CG GLN A 18 -14.691 4.775 0.807 1.00 4.57 C ATOM 271 CD GLN A 18 -15.120 5.646 1.961 1.00 5.01 C ATOM 272 OE1 GLN A 18 -14.294 6.135 2.726 1.00 5.50 O ATOM 273 NE2 GLN A 18 -16.418 5.861 2.080 1.00 5.22 N ATOM 0 H GLN A 18 -14.334 4.144 -1.084 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.463 1.760 0.129 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.312 3.003 1.839 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.576 3.249 1.815 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.766 5.168 0.385 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -15.445 4.823 0.021 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -17.068 5.434 1.421 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -16.770 6.454 2.831 1.00 5.22 H new ATOM 282 N THR A 19 -16.524 1.665 -0.884 1.00 3.52 N ATOM 283 CA THR A 19 -17.684 0.797 -1.022 1.00 3.39 C ATOM 284 C THR A 19 -17.278 -0.520 -1.665 1.00 3.07 C ATOM 285 O THR A 19 -17.387 -1.584 -1.054 1.00 3.08 O ATOM 286 CB THR A 19 -18.780 1.480 -1.873 1.00 3.36 C ATOM 287 OG1 THR A 19 -19.139 2.719 -1.272 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.017 0.620 -2.005 1.00 3.31 C ATOM 0 H THR A 19 -16.534 2.482 -1.495 1.00 3.52 H new ATOM 0 HA THR A 19 -18.086 0.602 -0.028 1.00 3.39 H new ATOM 0 HB THR A 19 -18.372 1.637 -2.872 1.00 3.36 H new ATOM 0 HG1 THR A 19 -18.434 3.379 -1.437 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.759 1.140 -2.611 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.755 -0.323 -2.484 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.430 0.422 -1.016 1.00 3.31 H new ATOM 296 N VAL A 20 -16.770 -0.433 -2.886 1.00 2.85 N ATOM 297 CA VAL A 20 -16.347 -1.606 -3.629 1.00 2.58 C ATOM 298 C VAL A 20 -15.107 -2.235 -3.006 1.00 2.57 C ATOM 299 O VAL A 20 -14.895 -3.441 -3.113 1.00 2.46 O ATOM 300 CB VAL A 20 -16.162 -1.294 -5.134 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.461 0.160 -5.424 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.786 -1.630 -5.663 1.00 2.31 C ATOM 0 H VAL A 20 -16.641 0.447 -3.385 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.144 -2.347 -3.565 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.873 -1.939 -5.650 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.324 0.355 -6.488 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.491 0.383 -5.144 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.784 0.792 -4.849 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.734 -1.384 -6.724 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.037 -1.055 -5.119 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.594 -2.694 -5.528 1.00 2.31 H new ATOM 312 N SER A 21 -14.289 -1.417 -2.361 1.00 2.73 N ATOM 313 CA SER A 21 -13.104 -1.918 -1.678 1.00 2.74 C ATOM 314 C SER A 21 -13.534 -2.924 -0.613 1.00 2.85 C ATOM 315 O SER A 21 -12.908 -3.973 -0.431 1.00 2.78 O ATOM 316 CB SER A 21 -12.314 -0.767 -1.045 1.00 2.97 C ATOM 317 OG SER A 21 -11.111 -1.223 -0.447 1.00 3.19 O ATOM 0 H SER A 21 -14.422 -0.408 -2.296 1.00 2.73 H new ATOM 0 HA SER A 21 -12.451 -2.409 -2.400 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.082 -0.022 -1.807 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.930 -0.273 -0.293 1.00 2.97 H new ATOM 0 HG SER A 21 -10.632 -0.463 -0.055 1.00 3.19 H new ATOM 323 N ARG A 22 -14.635 -2.605 0.064 1.00 3.06 N ATOM 324 CA ARG A 22 -15.188 -3.460 1.087 1.00 3.25 C ATOM 325 C ARG A 22 -15.775 -4.696 0.424 1.00 3.12 C ATOM 326 O ARG A 22 -15.766 -5.782 0.984 1.00 3.25 O ATOM 327 CB ARG A 22 -16.265 -2.696 1.873 1.00 3.54 C ATOM 328 CG ARG A 22 -17.458 -3.545 2.274 1.00 3.73 C ATOM 329 CD ARG A 22 -18.775 -2.814 2.056 1.00 3.83 C ATOM 330 NE ARG A 22 -18.840 -1.553 2.800 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.973 -0.984 3.222 1.00 4.17 C ATOM 332 NH1 ARG A 22 -21.148 -1.562 2.986 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.933 0.166 3.886 1.00 4.44 N ATOM 0 H ARG A 22 -15.161 -1.745 -0.088 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.410 -3.766 1.787 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.814 -2.275 2.771 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.615 -1.859 1.269 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.456 -4.469 1.696 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.368 -3.825 3.324 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.905 -2.613 0.993 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.600 -3.457 2.362 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.962 -1.078 3.010 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -21.189 -2.446 2.479 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -22.008 -1.121 3.312 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -19.037 0.615 4.074 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.798 0.600 4.208 1.00 4.44 H new ATOM 347 N VAL A 23 -16.260 -4.494 -0.791 1.00 2.91 N ATOM 348 CA VAL A 23 -16.875 -5.539 -1.586 1.00 2.82 C ATOM 349 C VAL A 23 -15.838 -6.586 -1.971 1.00 2.72 C ATOM 350 O VAL A 23 -16.039 -7.786 -1.790 1.00 2.86 O ATOM 351 CB VAL A 23 -17.519 -4.931 -2.859 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.037 -6.003 -3.793 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.637 -3.960 -2.499 1.00 2.76 C ATOM 0 H VAL A 23 -16.236 -3.587 -1.257 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.653 -6.019 -0.993 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.735 -4.382 -3.381 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.481 -5.536 -4.672 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.213 -6.647 -4.101 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.791 -6.599 -3.280 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.070 -3.549 -3.411 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.408 -4.486 -1.936 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.234 -3.149 -1.892 1.00 2.76 H new ATOM 363 N VAL A 24 -14.722 -6.105 -2.491 1.00 2.54 N ATOM 364 CA VAL A 24 -13.621 -6.955 -2.915 1.00 2.46 C ATOM 365 C VAL A 24 -12.967 -7.695 -1.740 1.00 2.68 C ATOM 366 O VAL A 24 -12.354 -8.753 -1.925 1.00 2.72 O ATOM 367 CB VAL A 24 -12.563 -6.103 -3.671 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.147 -6.596 -3.422 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.867 -6.085 -5.161 1.00 2.15 C ATOM 0 H VAL A 24 -14.553 -5.109 -2.632 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.029 -7.715 -3.582 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.623 -5.087 -3.282 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.442 -5.971 -3.970 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.926 -6.543 -2.356 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.056 -7.628 -3.761 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.118 -5.485 -5.678 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.847 -7.103 -5.549 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.854 -5.654 -5.326 1.00 2.15 H new ATOM 508 N THR A 34 -25.353 -2.472 -6.230 1.00 2.54 N ATOM 509 CA THR A 34 -24.015 -2.052 -5.882 1.00 2.50 C ATOM 510 C THR A 34 -22.997 -3.106 -6.267 1.00 2.40 C ATOM 511 O THR A 34 -22.003 -2.804 -6.921 1.00 2.28 O ATOM 512 CB THR A 34 -23.893 -1.781 -4.389 1.00 2.73 C ATOM 513 OG1 THR A 34 -25.027 -1.028 -3.949 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.607 -1.029 -4.118 1.00 2.75 C ATOM 0 HA THR A 34 -23.817 -1.133 -6.434 1.00 2.50 H new ATOM 0 HB THR A 34 -23.867 -2.722 -3.839 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.744 -1.097 -4.614 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.518 -0.834 -3.049 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.759 -1.628 -4.450 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.617 -0.083 -4.660 1.00 2.75 H new ATOM 522 N ARG A 35 -23.267 -4.349 -5.895 1.00 2.51 N ATOM 523 CA ARG A 35 -22.352 -5.431 -6.200 1.00 2.50 C ATOM 524 C ARG A 35 -22.316 -5.649 -7.700 1.00 2.38 C ATOM 525 O ARG A 35 -21.278 -5.960 -8.266 1.00 2.33 O ATOM 526 CB ARG A 35 -22.756 -6.711 -5.472 1.00 2.77 C ATOM 527 CG ARG A 35 -22.495 -6.657 -3.977 1.00 2.94 C ATOM 528 CD ARG A 35 -23.156 -7.814 -3.249 1.00 3.35 C ATOM 529 NE ARG A 35 -24.443 -7.430 -2.664 1.00 3.39 N ATOM 530 CZ ARG A 35 -25.499 -8.240 -2.565 1.00 3.73 C ATOM 531 NH1 ARG A 35 -25.441 -9.478 -3.041 1.00 4.16 N ATOM 532 NH2 ARG A 35 -26.614 -7.807 -1.986 1.00 3.92 N ATOM 0 H ARG A 35 -24.106 -4.628 -5.386 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.354 -5.161 -5.854 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.816 -6.899 -5.643 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -22.210 -7.552 -5.899 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.421 -6.678 -3.794 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.868 -5.714 -3.576 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -23.305 -8.641 -3.943 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -22.493 -8.174 -2.462 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.538 -6.479 -2.308 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -24.586 -9.814 -3.485 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -26.251 -10.093 -2.963 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -26.662 -6.857 -1.618 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -27.422 -8.425 -1.910 1.00 3.92 H new ATOM 546 N GLU A 36 -23.460 -5.444 -8.337 1.00 2.39 N ATOM 547 CA GLU A 36 -23.577 -5.608 -9.775 1.00 2.38 C ATOM 548 C GLU A 36 -22.748 -4.559 -10.488 1.00 2.27 C ATOM 549 O GLU A 36 -22.168 -4.818 -11.536 1.00 2.33 O ATOM 550 CB GLU A 36 -25.034 -5.483 -10.228 1.00 2.47 C ATOM 551 CG GLU A 36 -26.009 -6.348 -9.453 1.00 2.59 C ATOM 552 CD GLU A 36 -27.429 -6.225 -9.981 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.612 -6.229 -11.220 1.00 3.21 O ATOM 554 OE2 GLU A 36 -28.366 -6.115 -9.162 1.00 3.55 O ATOM 0 H GLU A 36 -24.325 -5.162 -7.875 1.00 2.39 H new ATOM 0 HA GLU A 36 -23.213 -6.604 -10.026 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.341 -4.441 -10.138 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -25.097 -5.744 -11.284 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.692 -7.389 -9.508 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.988 -6.063 -8.401 1.00 2.59 H new ATOM 561 N LYS A 37 -22.682 -3.375 -9.900 1.00 2.21 N ATOM 562 CA LYS A 37 -21.939 -2.281 -10.485 1.00 2.23 C ATOM 563 C LYS A 37 -20.453 -2.466 -10.262 1.00 2.19 C ATOM 564 O LYS A 37 -19.670 -2.294 -11.190 1.00 2.26 O ATOM 565 CB LYS A 37 -22.412 -0.944 -9.920 1.00 2.31 C ATOM 566 CG LYS A 37 -23.560 -0.337 -10.713 1.00 2.44 C ATOM 567 CD LYS A 37 -24.659 0.187 -9.805 1.00 2.48 C ATOM 568 CE LYS A 37 -24.229 1.439 -9.064 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.061 2.597 -9.984 1.00 2.84 N ATOM 0 H LYS A 37 -23.137 -3.151 -9.015 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.123 -2.278 -11.559 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.726 -1.083 -8.886 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.576 -0.245 -9.908 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.183 0.476 -11.334 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -23.973 -1.088 -11.387 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.548 0.403 -10.398 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -24.935 -0.584 -9.086 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -24.971 1.684 -8.304 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.290 1.249 -8.544 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.431 3.457 -9.531 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.052 2.726 -10.199 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.583 2.419 -10.866 1.00 2.84 H new ATOM 583 N VAL A 38 -20.063 -2.827 -9.042 1.00 2.13 N ATOM 584 CA VAL A 38 -18.649 -3.041 -8.747 1.00 2.10 C ATOM 585 C VAL A 38 -18.131 -4.204 -9.590 1.00 2.10 C ATOM 586 O VAL A 38 -17.077 -4.107 -10.216 1.00 2.14 O ATOM 587 CB VAL A 38 -18.399 -3.296 -7.245 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.143 -2.273 -6.405 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.784 -4.702 -6.836 1.00 2.12 C ATOM 0 H VAL A 38 -20.694 -2.975 -8.254 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.105 -2.132 -9.002 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.329 -3.190 -7.068 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.957 -2.465 -5.348 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.795 -1.272 -6.658 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.212 -2.346 -6.605 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.591 -4.837 -5.772 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.843 -4.862 -7.036 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -18.195 -5.421 -7.405 1.00 2.12 H new ATOM 599 N GLU A 39 -18.904 -5.288 -9.620 1.00 2.16 N ATOM 600 CA GLU A 39 -18.568 -6.468 -10.400 1.00 2.30 C ATOM 601 C GLU A 39 -18.516 -6.119 -11.870 1.00 2.42 C ATOM 602 O GLU A 39 -17.592 -6.523 -12.568 1.00 2.56 O ATOM 603 CB GLU A 39 -19.575 -7.590 -10.171 1.00 2.46 C ATOM 604 CG GLU A 39 -19.273 -8.436 -8.949 1.00 2.53 C ATOM 605 CD GLU A 39 -19.943 -9.793 -9.010 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.869 -9.972 -9.827 1.00 3.27 O ATOM 607 OE2 GLU A 39 -19.581 -10.683 -8.203 1.00 3.12 O ATOM 0 H GLU A 39 -19.780 -5.369 -9.103 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.589 -6.818 -10.074 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.570 -7.158 -10.067 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.597 -8.233 -11.051 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -18.195 -8.569 -8.859 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -19.605 -7.909 -8.054 1.00 2.53 H new ATOM 614 N ALA A 40 -19.512 -5.376 -12.346 1.00 2.42 N ATOM 615 CA ALA A 40 -19.525 -4.965 -13.738 1.00 2.60 C ATOM 616 C ALA A 40 -18.281 -4.161 -14.017 1.00 2.65 C ATOM 617 O ALA A 40 -17.505 -4.496 -14.899 1.00 2.86 O ATOM 618 CB ALA A 40 -20.748 -4.129 -14.078 1.00 2.61 C ATOM 0 H ALA A 40 -20.307 -5.053 -11.795 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.558 -5.863 -14.355 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.714 -3.845 -15.130 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.650 -4.710 -13.888 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.758 -3.231 -13.460 1.00 2.61 H new ATOM 624 N ALA A 41 -18.077 -3.123 -13.218 1.00 2.52 N ATOM 625 CA ALA A 41 -16.932 -2.257 -13.376 1.00 2.63 C ATOM 626 C ALA A 41 -15.616 -3.015 -13.419 1.00 2.66 C ATOM 627 O ALA A 41 -14.830 -2.841 -14.346 1.00 2.89 O ATOM 628 CB ALA A 41 -16.906 -1.260 -12.254 1.00 2.54 C ATOM 0 H ALA A 41 -18.698 -2.865 -12.451 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.037 -1.753 -14.337 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.043 -0.604 -12.370 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.819 -0.665 -12.275 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.837 -1.786 -11.302 1.00 2.54 H new ATOM 634 N MET A 42 -15.386 -3.870 -12.438 1.00 2.47 N ATOM 635 CA MET A 42 -14.153 -4.635 -12.394 1.00 2.49 C ATOM 636 C MET A 42 -14.084 -5.595 -13.573 1.00 2.73 C ATOM 637 O MET A 42 -13.015 -5.854 -14.096 1.00 2.88 O ATOM 638 CB MET A 42 -13.980 -5.379 -11.069 1.00 2.29 C ATOM 639 CG MET A 42 -15.082 -6.359 -10.750 1.00 2.26 C ATOM 640 SD MET A 42 -14.939 -7.015 -9.084 1.00 2.15 S ATOM 641 CE MET A 42 -14.987 -5.476 -8.176 1.00 2.02 C ATOM 0 H MET A 42 -16.030 -4.051 -11.668 1.00 2.47 H new ATOM 0 HA MET A 42 -13.326 -3.929 -12.467 1.00 2.49 H new ATOM 0 HB2 MET A 42 -13.031 -5.914 -11.089 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.917 -4.648 -10.263 1.00 2.29 H new ATOM 0 HG2 MET A 42 -16.048 -5.868 -10.864 1.00 2.26 H new ATOM 0 HG3 MET A 42 -15.055 -7.180 -11.466 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.384 -5.655 -7.177 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.979 -5.068 -8.098 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.627 -4.765 -8.698 1.00 2.02 H new ATOM 651 N ALA A 43 -15.237 -6.096 -14.003 1.00 2.80 N ATOM 652 CA ALA A 43 -15.284 -7.053 -15.104 1.00 3.09 C ATOM 653 C ALA A 43 -14.947 -6.390 -16.430 1.00 3.36 C ATOM 654 O ALA A 43 -14.199 -6.940 -17.236 1.00 3.60 O ATOM 655 CB ALA A 43 -16.648 -7.722 -15.185 1.00 3.15 C ATOM 0 H ALA A 43 -16.147 -5.857 -13.609 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.532 -7.816 -14.904 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.657 -8.430 -16.013 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.850 -8.250 -14.253 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.415 -6.965 -15.346 1.00 3.15 H new ATOM 661 N GLU A 44 -15.503 -5.208 -16.646 1.00 3.34 N ATOM 662 CA GLU A 44 -15.276 -4.467 -17.879 1.00 3.63 C ATOM 663 C GLU A 44 -13.844 -3.973 -17.948 1.00 3.73 C ATOM 664 O GLU A 44 -13.182 -4.066 -18.982 1.00 4.02 O ATOM 665 CB GLU A 44 -16.216 -3.272 -17.949 1.00 3.61 C ATOM 666 CG GLU A 44 -17.653 -3.589 -17.594 1.00 3.44 C ATOM 667 CD GLU A 44 -18.428 -4.246 -18.722 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.109 -5.397 -19.081 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.372 -3.610 -19.238 1.00 3.86 O ATOM 0 H GLU A 44 -16.118 -4.739 -15.981 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.466 -5.136 -18.718 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -15.850 -2.497 -17.276 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.186 -2.859 -18.957 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.667 -4.246 -16.724 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.159 -2.668 -17.306 1.00 3.44 H new ATOM 676 N LEU A 45 -13.372 -3.438 -16.833 1.00 3.50 N ATOM 677 CA LEU A 45 -12.010 -2.923 -16.755 1.00 3.59 C ATOM 678 C LEU A 45 -11.015 -4.051 -16.521 1.00 3.56 C ATOM 679 O LEU A 45 -9.814 -3.802 -16.405 1.00 3.63 O ATOM 680 CB LEU A 45 -11.880 -1.894 -15.626 1.00 3.41 C ATOM 681 CG LEU A 45 -13.028 -0.892 -15.497 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.657 0.213 -14.521 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.412 -0.322 -16.855 1.00 3.71 C ATOM 0 H LEU A 45 -13.909 -3.348 -15.970 1.00 3.50 H new ATOM 0 HA LEU A 45 -11.787 -2.442 -17.707 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.784 -2.430 -14.682 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -10.954 -1.338 -15.772 1.00 3.41 H new ATOM 0 HG LEU A 45 -13.900 -1.416 -15.104 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.484 0.919 -14.439 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.451 -0.220 -13.542 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -11.770 0.734 -14.881 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.231 0.387 -16.734 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -12.553 0.187 -17.292 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -13.728 -1.131 -17.513 1.00 3.71 H new ATOM 695 N ASN A 46 -11.527 -5.280 -16.451 1.00 3.49 N ATOM 696 CA ASN A 46 -10.713 -6.482 -16.211 1.00 3.50 C ATOM 697 C ASN A 46 -10.317 -6.557 -14.738 1.00 3.19 C ATOM 698 O ASN A 46 -10.637 -7.531 -14.060 1.00 3.08 O ATOM 699 CB ASN A 46 -9.467 -6.519 -17.111 1.00 3.80 C ATOM 700 CG ASN A 46 -8.537 -7.677 -16.792 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.978 -8.790 -16.509 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.238 -7.420 -16.845 1.00 3.81 N ATOM 0 H ASN A 46 -12.522 -5.475 -16.559 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.318 -7.353 -16.464 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.780 -6.588 -18.153 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.921 -5.582 -17.004 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.563 -8.159 -16.647 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -6.913 -6.483 -17.084 1.00 3.81 H new ATOM 1030 N THR B 5 5.988 -9.583 5.217 1.00 2.76 N ATOM 1031 CA THR B 5 6.065 -8.365 4.445 1.00 2.63 C ATOM 1032 C THR B 5 7.526 -8.135 4.179 1.00 2.52 C ATOM 1033 O THR B 5 8.369 -8.688 4.889 1.00 2.57 O ATOM 1034 CB THR B 5 5.517 -7.144 5.212 1.00 2.87 C ATOM 1035 OG1 THR B 5 6.052 -7.121 6.540 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.002 -7.139 5.275 1.00 2.93 C ATOM 0 HA THR B 5 5.468 -8.472 3.539 1.00 2.63 H new ATOM 0 HB THR B 5 5.829 -6.253 4.668 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.972 -8.012 6.941 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.664 -6.261 5.825 1.00 2.93 H new ATOM 0 HG22 THR B 5 3.596 -7.113 4.264 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.656 -8.040 5.782 1.00 2.93 H new ATOM 1044 N LEU B 6 7.865 -7.361 3.174 1.00 2.40 N ATOM 1045 CA LEU B 6 9.270 -7.095 2.936 1.00 2.35 C ATOM 1046 C LEU B 6 9.853 -6.392 4.164 1.00 2.56 C ATOM 1047 O LEU B 6 11.056 -6.406 4.416 1.00 2.56 O ATOM 1048 CB LEU B 6 9.459 -6.296 1.662 1.00 2.33 C ATOM 1049 CG LEU B 6 10.307 -6.977 0.612 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.679 -6.002 -0.492 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.548 -7.574 1.248 1.00 2.15 C ATOM 0 H LEU B 6 7.215 -6.916 2.526 1.00 2.40 H new ATOM 0 HA LEU B 6 9.810 -8.030 2.789 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.479 -6.080 1.235 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.915 -5.338 1.913 1.00 2.33 H new ATOM 0 HG LEU B 6 9.727 -7.784 0.165 1.00 2.21 H new ATOM 0 HD11 LEU B 6 11.289 -6.512 -1.237 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.772 -5.623 -0.963 1.00 2.35 H new ATOM 0 HD13 LEU B 6 11.243 -5.171 -0.069 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.151 -8.062 0.482 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.131 -6.783 1.720 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.255 -8.307 2.000 1.00 2.15 H new ATOM 1063 N TYR B 7 8.935 -5.803 4.925 1.00 2.79 N ATOM 1064 CA TYR B 7 9.217 -5.109 6.176 1.00 3.08 C ATOM 1065 C TYR B 7 9.783 -6.084 7.207 1.00 3.12 C ATOM 1066 O TYR B 7 10.729 -5.784 7.929 1.00 3.25 O ATOM 1067 CB TYR B 7 7.893 -4.577 6.727 1.00 3.33 C ATOM 1068 CG TYR B 7 7.712 -3.083 6.766 1.00 3.53 C ATOM 1069 CD1 TYR B 7 8.779 -2.272 6.420 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.510 -2.480 7.116 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.662 -0.903 6.415 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.386 -1.103 7.118 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.290 -0.345 6.913 1.00 4.03 C ATOM 1074 OH TYR B 7 7.350 1.049 6.756 1.00 4.28 O ATOM 0 H TYR B 7 7.945 -5.796 4.680 1.00 2.79 H new ATOM 0 HA TYR B 7 9.935 -4.310 5.991 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.085 -4.999 6.129 1.00 3.33 H new ATOM 0 HB3 TYR B 7 7.772 -4.958 7.741 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.722 -2.724 6.149 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.664 -3.093 7.389 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.464 -0.257 6.089 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.411 -0.684 7.317 1.00 3.93 H new ATOM 0 HH TYR B 7 6.507 1.449 7.055 1.00 4.28 H new ATOM 1084 N ASP B 8 9.179 -7.264 7.223 1.00 3.03 N ATOM 1085 CA ASP B 8 9.516 -8.342 8.148 1.00 3.14 C ATOM 1086 C ASP B 8 10.910 -8.847 7.870 1.00 2.96 C ATOM 1087 O ASP B 8 11.699 -9.078 8.784 1.00 3.10 O ATOM 1088 CB ASP B 8 8.503 -9.483 8.001 1.00 3.13 C ATOM 1089 CG ASP B 8 7.192 -9.219 8.709 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.226 -8.910 9.920 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.123 -9.288 8.068 1.00 3.29 O ATOM 0 H ASP B 8 8.425 -7.506 6.580 1.00 3.03 H new ATOM 0 HA ASP B 8 9.480 -7.961 9.169 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.308 -9.651 6.942 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.941 -10.400 8.394 1.00 3.13 H new ATOM 1096 N VAL B 9 11.206 -8.998 6.593 1.00 2.68 N ATOM 1097 CA VAL B 9 12.494 -9.479 6.164 1.00 2.52 C ATOM 1098 C VAL B 9 13.546 -8.448 6.490 1.00 2.58 C ATOM 1099 O VAL B 9 14.632 -8.762 6.955 1.00 2.60 O ATOM 1100 CB VAL B 9 12.491 -9.756 4.658 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.876 -10.119 4.184 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.501 -10.857 4.324 1.00 2.28 C ATOM 0 H VAL B 9 10.560 -8.790 5.831 1.00 2.68 H new ATOM 0 HA VAL B 9 12.715 -10.410 6.686 1.00 2.52 H new ATOM 0 HB VAL B 9 12.181 -8.849 4.139 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.854 -10.312 3.112 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.559 -9.295 4.390 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.217 -11.012 4.707 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.511 -11.042 3.250 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.780 -11.769 4.852 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.500 -10.552 4.630 1.00 2.28 H new ATOM 1112 N ALA B 10 13.180 -7.209 6.253 1.00 2.67 N ATOM 1113 CA ALA B 10 14.060 -6.080 6.504 1.00 2.84 C ATOM 1114 C ALA B 10 14.429 -5.993 7.972 1.00 3.09 C ATOM 1115 O ALA B 10 15.603 -5.873 8.327 1.00 3.13 O ATOM 1116 CB ALA B 10 13.360 -4.821 6.047 1.00 2.99 C ATOM 0 H ALA B 10 12.266 -6.951 5.881 1.00 2.67 H new ATOM 0 HA ALA B 10 14.989 -6.208 5.949 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.005 -3.961 6.227 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.140 -4.893 4.982 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.430 -4.700 6.602 1.00 2.99 H new ATOM 1122 N GLU B 11 13.424 -6.100 8.817 1.00 3.27 N ATOM 1123 CA GLU B 11 13.616 -6.037 10.256 1.00 3.56 C ATOM 1124 C GLU B 11 14.480 -7.203 10.699 1.00 3.49 C ATOM 1125 O GLU B 11 15.454 -7.037 11.430 1.00 3.61 O ATOM 1126 CB GLU B 11 12.267 -6.063 10.977 1.00 3.79 C ATOM 1127 CG GLU B 11 11.612 -4.697 11.092 1.00 4.20 C ATOM 1128 CD GLU B 11 11.937 -4.003 12.400 1.00 4.71 C ATOM 1129 OE1 GLU B 11 11.560 -4.528 13.470 1.00 4.85 O ATOM 1130 OE2 GLU B 11 12.581 -2.931 12.365 1.00 5.21 O ATOM 0 H GLU B 11 12.454 -6.233 8.530 1.00 3.27 H new ATOM 0 HA GLU B 11 14.117 -5.103 10.512 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.594 -6.736 10.446 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.407 -6.475 11.976 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.938 -4.071 10.262 1.00 4.20 H new ATOM 0 HG3 GLU B 11 10.531 -4.808 11.002 1.00 4.20 H new ATOM 1137 N TYR B 12 14.097 -8.385 10.245 1.00 3.31 N ATOM 1138 CA TYR B 12 14.809 -9.612 10.559 1.00 3.27 C ATOM 1139 C TYR B 12 16.244 -9.574 10.033 1.00 3.07 C ATOM 1140 O TYR B 12 17.139 -10.201 10.602 1.00 3.12 O ATOM 1141 CB TYR B 12 14.062 -10.789 9.947 1.00 3.15 C ATOM 1142 CG TYR B 12 14.629 -12.136 10.309 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.652 -12.582 11.623 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.131 -12.964 9.326 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.164 -13.823 11.940 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.643 -14.199 9.625 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.658 -14.632 10.938 1.00 3.42 C ATOM 1148 OH TYR B 12 16.164 -15.874 11.252 1.00 3.57 O ATOM 0 H TYR B 12 13.282 -8.521 9.647 1.00 3.31 H new ATOM 0 HA TYR B 12 14.856 -9.720 11.643 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.020 -10.749 10.265 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.068 -10.684 8.862 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.264 -11.949 12.408 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.120 -12.631 8.299 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.178 -14.159 12.966 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.032 -14.830 8.840 1.00 3.12 H new ATOM 0 HH TYR B 12 15.703 -16.225 12.043 1.00 3.57 H new ATOM 1158 N ALA B 13 16.464 -8.836 8.951 1.00 2.88 N ATOM 1159 CA ALA B 13 17.795 -8.741 8.371 1.00 2.72 C ATOM 1160 C ALA B 13 18.598 -7.688 9.117 1.00 2.94 C ATOM 1161 O ALA B 13 19.832 -7.725 9.159 1.00 2.90 O ATOM 1162 CB ALA B 13 17.711 -8.384 6.901 1.00 2.52 C ATOM 0 H ALA B 13 15.746 -8.301 8.463 1.00 2.88 H new ATOM 0 HA ALA B 13 18.290 -9.708 8.462 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.716 -8.317 6.485 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.149 -9.153 6.371 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.207 -7.424 6.788 1.00 2.52 H new ATOM 1168 N GLY B 14 17.867 -6.748 9.700 1.00 3.18 N ATOM 1169 CA GLY B 14 18.471 -5.677 10.461 1.00 3.46 C ATOM 1170 C GLY B 14 18.831 -4.518 9.575 1.00 3.50 C ATOM 1171 O GLY B 14 19.820 -3.817 9.802 1.00 3.66 O ATOM 0 H GLY B 14 16.849 -6.711 9.656 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.781 -5.345 11.237 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.365 -6.044 10.965 1.00 3.46 H new ATOM 1175 N VAL B 15 18.024 -4.343 8.545 1.00 3.38 N ATOM 1176 CA VAL B 15 18.235 -3.323 7.536 1.00 3.45 C ATOM 1177 C VAL B 15 16.923 -2.680 7.117 1.00 3.53 C ATOM 1178 O VAL B 15 15.875 -3.303 7.249 1.00 3.41 O ATOM 1179 CB VAL B 15 18.907 -3.931 6.310 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.336 -4.312 6.619 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.118 -5.134 5.856 1.00 2.87 C ATOM 0 H VAL B 15 17.193 -4.913 8.384 1.00 3.38 H new ATOM 0 HA VAL B 15 18.876 -2.556 7.970 1.00 3.45 H new ATOM 0 HB VAL B 15 18.927 -3.193 5.508 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.798 -4.744 5.731 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.892 -3.425 6.922 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.351 -5.043 7.428 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.595 -5.572 4.979 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.085 -5.871 6.658 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.103 -4.829 5.602 1.00 2.87 H new ATOM 1191 N SER B 16 16.969 -1.423 6.681 1.00 3.79 N ATOM 1192 CA SER B 16 15.765 -0.740 6.229 1.00 3.90 C ATOM 1193 C SER B 16 15.002 -1.598 5.231 1.00 3.60 C ATOM 1194 O SER B 16 15.551 -2.489 4.585 1.00 3.35 O ATOM 1195 CB SER B 16 16.110 0.606 5.584 1.00 4.20 C ATOM 1196 OG SER B 16 17.216 1.199 6.241 1.00 4.38 O ATOM 0 H SER B 16 17.820 -0.863 6.632 1.00 3.79 H new ATOM 0 HA SER B 16 15.138 -0.564 7.103 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.340 0.462 4.528 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.249 1.272 5.635 1.00 4.20 H new ATOM 0 HG SER B 16 17.426 2.057 5.817 1.00 4.38 H new ATOM 1202 N TYR B 17 13.740 -1.300 5.101 1.00 3.62 N ATOM 1203 CA TYR B 17 12.871 -2.021 4.199 1.00 3.38 C ATOM 1204 C TYR B 17 13.437 -1.979 2.797 1.00 3.32 C ATOM 1205 O TYR B 17 13.787 -3.007 2.217 1.00 3.10 O ATOM 1206 CB TYR B 17 11.533 -1.303 4.247 1.00 3.51 C ATOM 1207 CG TYR B 17 10.526 -1.808 3.278 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.962 -3.069 3.401 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.148 -1.017 2.234 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.035 -3.518 2.493 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.233 -1.445 1.328 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.650 -2.787 1.520 1.00 2.94 C ATOM 1213 OH TYR B 17 7.749 -3.124 0.526 1.00 2.85 O ATOM 0 H TYR B 17 13.279 -0.550 5.616 1.00 3.62 H new ATOM 0 HA TYR B 17 12.772 -3.069 4.483 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.125 -1.390 5.254 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.698 -0.242 4.060 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.256 -3.706 4.222 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.584 -0.035 2.126 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.623 -4.510 2.604 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.941 -0.824 0.494 1.00 3.26 H new ATOM 0 HH TYR B 17 7.642 -2.368 -0.089 1.00 2.85 H new ATOM 1223 N GLN B 18 13.614 -0.763 2.306 1.00 3.58 N ATOM 1224 CA GLN B 18 14.161 -0.568 0.978 1.00 3.64 C ATOM 1225 C GLN B 18 15.646 -0.839 0.913 1.00 3.63 C ATOM 1226 O GLN B 18 16.281 -0.465 -0.060 1.00 3.77 O ATOM 1227 CB GLN B 18 13.807 0.768 0.323 1.00 3.96 C ATOM 1228 CG GLN B 18 13.370 1.822 1.284 1.00 4.35 C ATOM 1229 CD GLN B 18 11.952 2.304 1.033 1.00 4.69 C ATOM 1230 OE1 GLN B 18 11.199 1.584 0.235 1.00 5.01 O flip ATOM 1231 NE2 GLN B 18 11.546 3.343 1.526 1.00 5.04 N flip ATOM 0 H GLN B 18 13.388 0.097 2.805 1.00 3.58 H new ATOM 0 HA GLN B 18 13.656 -1.324 0.377 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.675 1.131 -0.228 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.013 0.604 -0.405 1.00 3.96 H new ATOM 0 HG2 GLN B 18 13.441 1.432 2.299 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.052 2.670 1.220 1.00 4.35 H new ATOM 0 HE21 GLN B 18 12.151 3.885 2.143 1.00 5.04 H new ATOM 0 HE22 GLN B 18 10.602 3.670 1.321 1.00 5.04 H new ATOM 1240 N THR B 19 16.227 -1.351 2.008 1.00 3.52 N ATOM 1241 CA THR B 19 17.619 -1.779 2.000 1.00 3.47 C ATOM 1242 C THR B 19 17.532 -3.043 1.167 1.00 3.18 C ATOM 1243 O THR B 19 18.179 -3.212 0.151 1.00 3.24 O ATOM 1244 CB THR B 19 18.177 -2.127 3.421 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.271 -0.978 4.268 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.533 -2.826 3.342 1.00 3.34 C ATOM 0 H THR B 19 15.751 -1.475 2.902 1.00 3.52 H new ATOM 0 HA THR B 19 18.288 -1.003 1.629 1.00 3.47 H new ATOM 0 HB THR B 19 17.456 -2.813 3.865 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.008 -1.099 4.902 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.886 -3.050 4.349 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.432 -3.753 2.778 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.250 -2.174 2.843 1.00 3.34 H new ATOM 1254 N VAL B 20 16.683 -3.926 1.666 1.00 2.93 N ATOM 1255 CA VAL B 20 16.357 -5.172 1.022 1.00 2.66 C ATOM 1256 C VAL B 20 15.382 -5.004 -0.159 1.00 2.69 C ATOM 1257 O VAL B 20 15.396 -5.810 -1.074 1.00 2.62 O ATOM 1258 CB VAL B 20 15.872 -6.218 2.043 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.950 -5.674 3.453 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.485 -6.704 1.798 1.00 2.33 C ATOM 0 H VAL B 20 16.194 -3.786 2.550 1.00 2.93 H new ATOM 0 HA VAL B 20 17.280 -5.550 0.582 1.00 2.66 H new ATOM 0 HB VAL B 20 16.544 -7.067 1.919 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.602 -6.432 4.155 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.982 -5.411 3.685 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.322 -4.787 3.536 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.217 -7.437 2.558 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.792 -5.864 1.844 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.430 -7.167 0.813 1.00 2.33 H new ATOM 1270 N SER B 21 14.503 -3.998 -0.125 1.00 2.83 N ATOM 1271 CA SER B 21 13.567 -3.772 -1.250 1.00 2.87 C ATOM 1272 C SER B 21 14.360 -3.516 -2.519 1.00 3.09 C ATOM 1273 O SER B 21 13.924 -3.852 -3.617 1.00 3.10 O ATOM 1274 CB SER B 21 12.600 -2.607 -1.008 1.00 3.04 C ATOM 1275 OG SER B 21 11.869 -2.785 0.187 1.00 3.23 O ATOM 0 H SER B 21 14.413 -3.337 0.646 1.00 2.83 H new ATOM 0 HA SER B 21 12.959 -4.672 -1.345 1.00 2.87 H new ATOM 0 HB2 SER B 21 13.159 -1.672 -0.959 1.00 3.04 H new ATOM 0 HB3 SER B 21 11.911 -2.523 -1.849 1.00 3.04 H new ATOM 0 HG SER B 21 11.183 -2.089 0.258 1.00 3.23 H new ATOM 1281 N ARG B 22 15.533 -2.921 -2.346 1.00 3.32 N ATOM 1282 CA ARG B 22 16.436 -2.669 -3.451 1.00 3.59 C ATOM 1283 C ARG B 22 16.865 -4.020 -3.981 1.00 3.45 C ATOM 1284 O ARG B 22 16.908 -4.267 -5.174 1.00 3.63 O ATOM 1285 CB ARG B 22 17.667 -1.897 -2.967 1.00 3.86 C ATOM 1286 CG ARG B 22 17.522 -0.386 -2.951 1.00 4.07 C ATOM 1287 CD ARG B 22 18.828 0.263 -2.523 1.00 4.20 C ATOM 1288 NE ARG B 22 18.691 1.691 -2.259 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.723 2.531 -2.225 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.945 2.092 -2.513 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.533 3.812 -1.931 1.00 5.40 N ATOM 0 H ARG B 22 15.880 -2.603 -1.441 1.00 3.32 H new ATOM 0 HA ARG B 22 15.945 -2.074 -4.221 1.00 3.59 H new ATOM 0 HB2 ARG B 22 17.912 -2.232 -1.959 1.00 3.86 H new ATOM 0 HB3 ARG B 22 18.512 -2.157 -3.604 1.00 3.86 H new ATOM 0 HG2 ARG B 22 17.238 -0.030 -3.942 1.00 4.07 H new ATOM 0 HG3 ARG B 22 16.723 -0.097 -2.268 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.198 -0.234 -1.626 1.00 4.20 H new ATOM 0 HD3 ARG B 22 19.575 0.112 -3.302 1.00 4.20 H new ATOM 0 HE ARG B 22 17.757 2.065 -2.092 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.090 1.113 -2.759 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.737 2.734 -2.487 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.594 4.155 -1.730 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.326 4.453 -1.906 1.00 5.40 H new ATOM 1305 N VAL B 23 17.097 -4.903 -3.034 1.00 3.17 N ATOM 1306 CA VAL B 23 17.520 -6.257 -3.288 1.00 3.05 C ATOM 1307 C VAL B 23 16.421 -7.034 -4.014 1.00 3.00 C ATOM 1308 O VAL B 23 16.652 -7.653 -5.052 1.00 3.18 O ATOM 1309 CB VAL B 23 17.828 -6.932 -1.942 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.333 -8.340 -2.132 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.813 -6.096 -1.132 1.00 2.87 C ATOM 0 H VAL B 23 16.993 -4.690 -2.042 1.00 3.17 H new ATOM 0 HA VAL B 23 18.408 -6.249 -3.920 1.00 3.05 H new ATOM 0 HB VAL B 23 16.896 -6.996 -1.380 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.541 -8.786 -1.160 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.577 -8.931 -2.649 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.247 -8.322 -2.725 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.017 -6.592 -0.183 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.742 -5.986 -1.691 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.385 -5.112 -0.942 1.00 2.87 H new ATOM 1321 N VAL B 24 15.218 -6.975 -3.454 1.00 2.81 N ATOM 1322 CA VAL B 24 14.055 -7.648 -4.015 1.00 2.77 C ATOM 1323 C VAL B 24 13.644 -7.054 -5.366 1.00 3.04 C ATOM 1324 O VAL B 24 13.016 -7.731 -6.184 1.00 3.12 O ATOM 1325 CB VAL B 24 12.866 -7.624 -3.013 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.543 -7.964 -3.687 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.130 -8.591 -1.863 1.00 2.32 C ATOM 0 H VAL B 24 15.023 -6.458 -2.597 1.00 2.81 H new ATOM 0 HA VAL B 24 14.336 -8.686 -4.192 1.00 2.77 H new ATOM 0 HB VAL B 24 12.786 -6.608 -2.625 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.741 -7.935 -2.949 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.338 -7.238 -4.474 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.602 -8.962 -4.121 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.291 -8.566 -1.167 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.246 -9.601 -2.256 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.042 -8.297 -1.343 1.00 2.32 H new ATOM 1480 N ARG B 35 22.713 -8.275 0.383 1.00 2.50 N ATOM 1481 CA ARG B 35 21.908 -9.266 -0.306 1.00 2.44 C ATOM 1482 C ARG B 35 21.781 -10.552 0.505 1.00 2.25 C ATOM 1483 O ARG B 35 20.693 -11.095 0.636 1.00 2.20 O ATOM 1484 CB ARG B 35 22.500 -9.577 -1.688 1.00 2.67 C ATOM 1485 CG ARG B 35 22.427 -8.417 -2.666 1.00 2.98 C ATOM 1486 CD ARG B 35 22.838 -8.845 -4.069 1.00 3.19 C ATOM 1487 NE ARG B 35 23.573 -7.794 -4.776 1.00 3.34 N ATOM 1488 CZ ARG B 35 23.511 -7.596 -6.098 1.00 3.60 C ATOM 1489 NH1 ARG B 35 22.738 -8.369 -6.855 1.00 3.81 N ATOM 1490 NH2 ARG B 35 24.224 -6.621 -6.660 1.00 3.91 N ATOM 0 HA ARG B 35 20.911 -8.844 -0.430 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.542 -9.872 -1.567 1.00 2.67 H new ATOM 0 HB3 ARG B 35 21.974 -10.431 -2.114 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.412 -8.021 -2.688 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.076 -7.611 -2.325 1.00 2.98 H new ATOM 0 HD2 ARG B 35 23.457 -9.740 -4.007 1.00 3.19 H new ATOM 0 HD3 ARG B 35 21.949 -9.111 -4.641 1.00 3.19 H new ATOM 0 HE ARG B 35 24.169 -7.175 -4.227 1.00 3.34 H new ATOM 0 HH11 ARG B 35 22.190 -9.116 -6.428 1.00 3.81 H new ATOM 0 HH12 ARG B 35 22.693 -8.215 -7.862 1.00 3.81 H new ATOM 0 HH21 ARG B 35 24.817 -6.025 -6.083 1.00 3.91 H new ATOM 0 HH22 ARG B 35 24.177 -6.470 -7.668 1.00 3.91 H new ATOM 1504 N GLU B 36 22.889 -11.015 1.067 1.00 2.21 N ATOM 1505 CA GLU B 36 22.892 -12.255 1.839 1.00 2.13 C ATOM 1506 C GLU B 36 22.123 -12.103 3.147 1.00 2.03 C ATOM 1507 O GLU B 36 21.490 -13.048 3.613 1.00 2.06 O ATOM 1508 CB GLU B 36 24.320 -12.752 2.104 1.00 2.14 C ATOM 1509 CG GLU B 36 25.314 -11.656 2.438 1.00 2.40 C ATOM 1510 CD GLU B 36 26.039 -11.903 3.748 1.00 2.61 C ATOM 1511 OE1 GLU B 36 26.431 -13.059 4.005 1.00 2.82 O ATOM 1512 OE2 GLU B 36 26.218 -10.941 4.527 1.00 2.94 O ATOM 0 H GLU B 36 23.797 -10.554 1.005 1.00 2.21 H new ATOM 0 HA GLU B 36 22.382 -13.006 1.236 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.296 -13.467 2.927 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.673 -13.290 1.224 1.00 2.14 H new ATOM 0 HG2 GLU B 36 26.044 -11.576 1.633 1.00 2.40 H new ATOM 0 HG3 GLU B 36 24.791 -10.701 2.491 1.00 2.40 H new ATOM 1519 N LYS B 37 22.159 -10.907 3.726 1.00 2.03 N ATOM 1520 CA LYS B 37 21.467 -10.651 4.982 1.00 2.06 C ATOM 1521 C LYS B 37 19.962 -10.648 4.763 1.00 2.07 C ATOM 1522 O LYS B 37 19.212 -11.286 5.503 1.00 2.14 O ATOM 1523 CB LYS B 37 21.914 -9.312 5.575 1.00 2.19 C ATOM 1524 CG LYS B 37 23.088 -9.430 6.535 1.00 2.53 C ATOM 1525 CD LYS B 37 24.043 -8.255 6.395 1.00 2.52 C ATOM 1526 CE LYS B 37 23.364 -6.930 6.705 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.460 -6.575 8.149 1.00 3.10 N ATOM 0 H LYS B 37 22.659 -10.103 3.346 1.00 2.03 H new ATOM 0 HA LYS B 37 21.719 -11.446 5.684 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.186 -8.638 4.763 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.073 -8.857 6.098 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.718 -9.480 7.559 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.623 -10.360 6.344 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.890 -8.394 7.067 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.441 -8.230 5.381 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.820 -6.141 6.107 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.315 -6.984 6.414 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 22.984 -5.665 8.315 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 23.002 -7.314 8.719 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 24.461 -6.497 8.422 1.00 3.10 H new ATOM 1541 N VAL B 38 19.532 -9.936 3.734 1.00 2.07 N ATOM 1542 CA VAL B 38 18.117 -9.854 3.401 1.00 2.08 C ATOM 1543 C VAL B 38 17.623 -11.203 2.881 1.00 2.04 C ATOM 1544 O VAL B 38 16.540 -11.657 3.248 1.00 2.07 O ATOM 1545 CB VAL B 38 17.866 -8.737 2.389 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.645 -7.495 2.798 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.233 -9.160 0.993 1.00 2.21 C ATOM 0 H VAL B 38 20.143 -9.405 3.113 1.00 2.07 H new ATOM 0 HA VAL B 38 17.553 -9.612 4.302 1.00 2.08 H new ATOM 0 HB VAL B 38 16.800 -8.510 2.386 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.466 -6.699 2.076 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.318 -7.169 3.786 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.710 -7.726 2.826 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.041 -8.339 0.302 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.290 -9.423 0.959 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.634 -10.024 0.706 1.00 2.21 H new ATOM 1557 N GLU B 39 18.428 -11.837 2.026 1.00 2.06 N ATOM 1558 CA GLU B 39 18.100 -13.155 1.492 1.00 2.17 C ATOM 1559 C GLU B 39 17.961 -14.138 2.637 1.00 2.25 C ATOM 1560 O GLU B 39 17.068 -14.980 2.629 1.00 2.39 O ATOM 1561 CB GLU B 39 19.153 -13.655 0.495 1.00 2.31 C ATOM 1562 CG GLU B 39 18.698 -13.588 -0.958 1.00 2.51 C ATOM 1563 CD GLU B 39 19.144 -14.790 -1.774 1.00 2.75 C ATOM 1564 OE1 GLU B 39 18.574 -15.888 -1.589 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.073 -14.642 -2.597 1.00 3.00 O ATOM 0 H GLU B 39 19.312 -11.456 1.690 1.00 2.06 H new ATOM 0 HA GLU B 39 17.158 -13.073 0.950 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.061 -13.063 0.610 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.412 -14.685 0.739 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.611 -13.517 -0.990 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.090 -12.679 -1.415 1.00 2.51 H new ATOM 1572 N ALA B 40 18.846 -14.029 3.630 1.00 2.22 N ATOM 1573 CA ALA B 40 18.760 -14.896 4.794 1.00 2.38 C ATOM 1574 C ALA B 40 17.442 -14.653 5.488 1.00 2.45 C ATOM 1575 O ALA B 40 16.683 -15.582 5.744 1.00 2.65 O ATOM 1576 CB ALA B 40 19.888 -14.642 5.779 1.00 2.37 C ATOM 0 H ALA B 40 19.616 -13.360 3.648 1.00 2.22 H new ATOM 0 HA ALA B 40 18.840 -15.927 4.451 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.783 -15.312 6.633 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.845 -14.823 5.290 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.846 -13.608 6.122 1.00 2.37 H new ATOM 1582 N ALA B 41 17.171 -13.385 5.766 1.00 2.34 N ATOM 1583 CA ALA B 41 15.950 -12.996 6.438 1.00 2.45 C ATOM 1584 C ALA B 41 14.697 -13.513 5.741 1.00 2.47 C ATOM 1585 O ALA B 41 13.854 -14.152 6.367 1.00 2.68 O ATOM 1586 CB ALA B 41 15.900 -11.497 6.536 1.00 2.39 C ATOM 0 H ALA B 41 17.788 -12.607 5.532 1.00 2.34 H new ATOM 0 HA ALA B 41 15.963 -13.447 7.430 1.00 2.45 H new ATOM 0 HB1 ALA B 41 14.982 -11.196 7.041 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.760 -11.141 7.103 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.921 -11.066 5.535 1.00 2.39 H new ATOM 1592 N MET B 42 14.587 -13.261 4.444 1.00 2.31 N ATOM 1593 CA MET B 42 13.429 -13.711 3.686 1.00 2.35 C ATOM 1594 C MET B 42 13.365 -15.232 3.663 1.00 2.59 C ATOM 1595 O MET B 42 12.289 -15.808 3.632 1.00 2.74 O ATOM 1596 CB MET B 42 13.404 -13.136 2.264 1.00 2.21 C ATOM 1597 CG MET B 42 14.626 -13.450 1.437 1.00 2.23 C ATOM 1598 SD MET B 42 14.687 -12.481 -0.076 1.00 2.21 S ATOM 1599 CE MET B 42 14.613 -10.842 0.629 1.00 2.06 C ATOM 0 H MET B 42 15.281 -12.751 3.898 1.00 2.31 H new ATOM 0 HA MET B 42 12.542 -13.332 4.193 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.524 -13.518 1.747 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.292 -12.054 2.326 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.522 -13.257 2.027 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.631 -14.511 1.188 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.005 -10.120 -0.087 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.578 -10.594 0.865 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.211 -10.810 1.540 1.00 2.06 H new ATOM 1609 N ALA B 43 14.529 -15.876 3.692 1.00 2.65 N ATOM 1610 CA ALA B 43 14.593 -17.333 3.634 1.00 2.94 C ATOM 1611 C ALA B 43 14.093 -17.959 4.928 1.00 3.17 C ATOM 1612 O ALA B 43 13.337 -18.930 4.910 1.00 3.43 O ATOM 1613 CB ALA B 43 16.011 -17.799 3.338 1.00 2.97 C ATOM 0 H ALA B 43 15.436 -15.414 3.755 1.00 2.65 H new ATOM 0 HA ALA B 43 13.941 -17.660 2.824 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.035 -18.888 3.299 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.334 -17.394 2.379 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.681 -17.449 4.124 1.00 2.97 H new ATOM 1619 N GLU B 44 14.514 -17.389 6.048 1.00 3.13 N ATOM 1620 CA GLU B 44 14.123 -17.891 7.358 1.00 3.41 C ATOM 1621 C GLU B 44 12.649 -17.661 7.604 1.00 3.51 C ATOM 1622 O GLU B 44 11.938 -18.535 8.101 1.00 3.81 O ATOM 1623 CB GLU B 44 14.918 -17.186 8.442 1.00 3.38 C ATOM 1624 CG GLU B 44 16.407 -17.169 8.192 1.00 3.23 C ATOM 1625 CD GLU B 44 17.117 -18.376 8.780 1.00 3.42 C ATOM 1626 OE1 GLU B 44 16.672 -19.514 8.536 1.00 3.57 O ATOM 1627 OE2 GLU B 44 18.127 -18.180 9.495 1.00 3.67 O ATOM 0 H GLU B 44 15.129 -16.575 6.076 1.00 3.13 H new ATOM 0 HA GLU B 44 14.326 -18.962 7.383 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.562 -16.160 8.531 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.725 -17.674 9.397 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.590 -17.133 7.118 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.832 -16.260 8.618 1.00 3.23 H new ATOM 1634 N LEU B 45 12.198 -16.466 7.268 1.00 3.28 N ATOM 1635 CA LEU B 45 10.798 -16.111 7.446 1.00 3.36 C ATOM 1636 C LEU B 45 9.954 -16.653 6.302 1.00 3.35 C ATOM 1637 O LEU B 45 8.738 -16.458 6.280 1.00 3.40 O ATOM 1638 CB LEU B 45 10.631 -14.591 7.522 1.00 3.17 C ATOM 1639 CG LEU B 45 11.677 -13.843 8.351 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.250 -12.396 8.553 1.00 3.11 C ATOM 1641 CD2 LEU B 45 11.916 -14.537 9.684 1.00 3.47 C ATOM 0 H LEU B 45 12.777 -15.726 6.872 1.00 3.28 H new ATOM 0 HA LEU B 45 10.460 -16.556 8.382 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.647 -14.192 6.508 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.646 -14.374 7.934 1.00 3.17 H new ATOM 0 HG LEU B 45 12.621 -13.850 7.805 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.002 -11.874 9.144 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.148 -11.908 7.584 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.294 -12.368 9.076 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.664 -13.984 10.253 1.00 3.47 H new ATOM 0 HD22 LEU B 45 10.984 -14.572 10.248 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.272 -15.552 9.507 1.00 3.47 H new