USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 15 GLN : amide:sc= -0.0124 X(o=-0.012,f=-0.027) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 8 THR OG1 : rot -83:sc= 0.304 USER MOD Set 2.2: A 9 SER OG : rot 98:sc= 1.26 USER MOD Single : A 1 GLY N :NH3+ -143:sc= 0.146 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.063 X(o=-0.063,f=-0.066) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00115 X(o=-0.0012,f=-0.0012) USER MOD Single : A 21 ASN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : B 33 ASN : amide:sc= -0.0157 X(o=-0.016,f=-0.26) USER MOD Single : B 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 35 HIS : no HE2:sc= 0.527 K(o=0.53,f=-2.1!) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.099 1.822 -2.830 1.00 25.00 N ATOM 2 CA GLY A 1 4.007 1.372 -1.721 1.00 25.00 C ATOM 3 C GLY A 1 4.599 -0.017 -1.835 1.00 25.00 C ATOM 4 O GLY A 1 3.910 -0.937 -2.244 1.00 25.00 O ATOM 0 H1 GLY A 1 3.251 2.834 -3.014 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.307 1.278 -3.692 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.109 1.666 -2.553 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.828 2.085 -1.646 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.451 1.427 -0.785 1.00 25.00 H new ATOM 9 N ILE A 2 5.874 -0.133 -1.355 1.00 25.00 N ATOM 10 CA ILE A 2 6.563 -1.437 -1.410 1.00 25.00 C ATOM 11 C ILE A 2 5.750 -2.605 -0.811 1.00 25.00 C ATOM 12 O ILE A 2 5.765 -3.691 -1.319 1.00 25.00 O ATOM 13 CB ILE A 2 8.007 -1.379 -0.664 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.590 -2.798 -0.423 1.00 25.00 C ATOM 15 CG2 ILE A 2 7.976 -0.577 0.715 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.987 -2.806 0.117 1.00 25.00 C ATOM 0 H ILE A 2 6.415 0.629 -0.946 1.00 25.00 H new ATOM 0 HA ILE A 2 6.690 -1.633 -2.475 1.00 25.00 H new ATOM 0 HB ILE A 2 8.656 -0.833 -1.349 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.941 -3.332 0.272 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.573 -3.350 -1.363 1.00 25.00 H new ATOM 0 HG21 ILE A 2 8.972 -0.578 1.159 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.661 0.450 0.531 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.274 -1.055 1.398 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.317 -3.835 0.256 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.652 -2.303 -0.586 1.00 25.00 H new ATOM 0 HD13 ILE A 2 10.010 -2.285 1.074 1.00 25.00 H new ATOM 28 N VAL A 3 5.096 -2.374 0.317 1.00 25.00 N ATOM 29 CA VAL A 3 4.401 -3.437 1.017 1.00 25.00 C ATOM 30 C VAL A 3 3.173 -3.892 0.230 1.00 25.00 C ATOM 31 O VAL A 3 3.110 -5.083 -0.155 1.00 25.00 O ATOM 32 CB VAL A 3 3.962 -3.034 2.444 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.213 -4.204 3.133 1.00 25.00 C ATOM 34 CG2 VAL A 3 5.165 -2.635 3.289 1.00 25.00 C ATOM 0 H VAL A 3 5.033 -1.460 0.765 1.00 25.00 H new ATOM 0 HA VAL A 3 5.116 -4.255 1.105 1.00 25.00 H new ATOM 0 HB VAL A 3 3.292 -2.179 2.357 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.912 -3.903 4.136 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.329 -4.463 2.551 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.872 -5.070 3.197 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.831 -2.356 4.288 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.855 -3.476 3.359 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.670 -1.788 2.825 1.00 25.00 H new ATOM 44 N GLU A 4 2.263 -2.986 -0.094 1.00 25.00 N ATOM 45 CA GLU A 4 1.048 -3.384 -0.788 1.00 25.00 C ATOM 46 C GLU A 4 1.399 -3.979 -2.161 1.00 25.00 C ATOM 47 O GLU A 4 0.599 -4.771 -2.680 1.00 25.00 O ATOM 48 CB GLU A 4 0.045 -2.230 -0.939 1.00 25.00 C ATOM 49 CG GLU A 4 0.587 -0.933 -1.609 1.00 25.00 C ATOM 50 CD GLU A 4 -0.441 0.173 -1.645 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.615 0.003 -1.519 1.00 25.00 O ATOM 52 OE2 GLU A 4 0.056 1.314 -1.858 1.00 25.00 O ATOM 0 H GLU A 4 2.339 -1.989 0.108 1.00 25.00 H new ATOM 0 HA GLU A 4 0.559 -4.142 -0.176 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.804 -2.588 -1.521 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.333 -1.973 0.050 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.468 -0.589 -1.067 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.907 -1.160 -2.626 1.00 25.00 H new ATOM 60 N GLN A 5 2.539 -3.631 -2.729 1.00 25.00 N ATOM 61 CA GLN A 5 2.983 -4.217 -4.050 1.00 25.00 C ATOM 62 C GLN A 5 3.598 -5.576 -3.908 1.00 25.00 C ATOM 63 O GLN A 5 3.244 -6.491 -4.635 1.00 25.00 O ATOM 64 CB GLN A 5 4.066 -3.373 -4.719 1.00 25.00 C ATOM 65 CG GLN A 5 3.518 -2.116 -5.393 1.00 25.00 C ATOM 66 CD GLN A 5 2.670 -2.395 -6.578 1.00 25.00 C ATOM 67 OE1 GLN A 5 3.048 -3.095 -7.466 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.476 -1.895 -6.560 1.00 25.00 N ATOM 0 H GLN A 5 3.191 -2.956 -2.328 1.00 25.00 H new ATOM 0 HA GLN A 5 2.066 -4.254 -4.639 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.806 -3.084 -3.972 1.00 25.00 H new ATOM 0 HB3 GLN A 5 4.583 -3.980 -5.462 1.00 25.00 H new ATOM 0 HG2 GLN A 5 2.936 -1.549 -4.666 1.00 25.00 H new ATOM 0 HG3 GLN A 5 4.353 -1.484 -5.696 1.00 25.00 H new ATOM 0 HE21 GLN A 5 1.184 -1.300 -5.785 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.827 -2.096 -7.321 1.00 25.00 H new ATOM 77 N CYS A 6 4.418 -5.741 -2.913 1.00 25.00 N ATOM 78 CA CYS A 6 5.021 -7.048 -2.726 1.00 25.00 C ATOM 79 C CYS A 6 4.032 -8.080 -2.148 1.00 25.00 C ATOM 80 O CYS A 6 4.123 -9.288 -2.420 1.00 25.00 O ATOM 81 CB CYS A 6 6.256 -6.960 -1.840 1.00 25.00 C ATOM 82 SG CYS A 6 7.540 -6.008 -2.640 1.00 25.00 S ATOM 0 H CYS A 6 4.684 -5.025 -2.237 1.00 25.00 H new ATOM 0 HA CYS A 6 5.315 -7.394 -3.717 1.00 25.00 H new ATOM 0 HB2 CYS A 6 5.994 -6.499 -0.888 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.623 -7.962 -1.619 1.00 25.00 H new ATOM 87 N CYS A 7 3.023 -7.603 -1.439 1.00 25.00 N ATOM 88 CA CYS A 7 1.966 -8.463 -0.851 1.00 25.00 C ATOM 89 C CYS A 7 1.089 -9.075 -1.931 1.00 25.00 C ATOM 90 O CYS A 7 0.414 -10.067 -1.706 1.00 25.00 O ATOM 91 CB CYS A 7 1.103 -7.691 0.148 1.00 25.00 C ATOM 92 SG CYS A 7 1.961 -7.231 1.721 1.00 25.00 S ATOM 0 H CYS A 7 2.898 -6.609 -1.245 1.00 25.00 H new ATOM 0 HA CYS A 7 2.472 -9.267 -0.316 1.00 25.00 H new ATOM 0 HB2 CYS A 7 0.742 -6.781 -0.332 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.227 -8.292 0.391 1.00 25.00 H new ATOM 97 N THR A 8 1.154 -8.477 -3.105 1.00 25.00 N ATOM 98 CA THR A 8 0.466 -8.974 -4.317 1.00 25.00 C ATOM 99 C THR A 8 1.432 -9.362 -5.422 1.00 25.00 C ATOM 100 O THR A 8 1.009 -9.586 -6.521 1.00 25.00 O ATOM 101 CB THR A 8 -0.484 -7.845 -4.904 1.00 25.00 C ATOM 102 OG1 THR A 8 0.240 -6.629 -5.080 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.649 -7.507 -3.902 1.00 25.00 C ATOM 0 H THR A 8 1.688 -7.622 -3.263 1.00 25.00 H new ATOM 0 HA THR A 8 -0.095 -9.856 -4.007 1.00 25.00 H new ATOM 0 HB THR A 8 -0.875 -8.226 -5.848 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.271 -6.141 -4.231 1.00 25.00 H new ATOM 0 HG21 THR A 8 -2.283 -6.731 -4.330 1.00 25.00 H new ATOM 0 HG22 THR A 8 -2.243 -8.402 -3.720 1.00 25.00 H new ATOM 0 HG23 THR A 8 -1.228 -7.153 -2.961 1.00 25.00 H new ATOM 111 N SER A 9 2.734 -9.431 -5.125 1.00 25.00 N ATOM 112 CA SER A 9 3.731 -9.773 -6.158 1.00 25.00 C ATOM 113 C SER A 9 4.858 -10.665 -5.582 1.00 25.00 C ATOM 114 O SER A 9 4.791 -11.077 -4.473 1.00 25.00 O ATOM 115 CB SER A 9 4.367 -8.525 -6.754 1.00 25.00 C ATOM 116 OG SER A 9 3.408 -7.562 -7.059 1.00 25.00 O ATOM 0 H SER A 9 3.122 -9.259 -4.197 1.00 25.00 H new ATOM 0 HA SER A 9 3.194 -10.316 -6.935 1.00 25.00 H new ATOM 0 HB2 SER A 9 5.089 -8.111 -6.050 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.918 -8.791 -7.656 1.00 25.00 H new ATOM 0 HG SER A 9 3.363 -6.904 -6.334 1.00 25.00 H new ATOM 122 N ILE A 10 5.887 -10.951 -6.342 1.00 25.00 N ATOM 123 CA ILE A 10 7.024 -11.698 -5.838 1.00 25.00 C ATOM 124 C ILE A 10 8.136 -10.799 -5.221 1.00 25.00 C ATOM 125 O ILE A 10 8.657 -11.097 -4.167 1.00 25.00 O ATOM 126 CB ILE A 10 7.665 -12.574 -6.993 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.632 -13.582 -7.621 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.920 -13.322 -6.508 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.359 -14.875 -6.786 1.00 25.00 C ATOM 0 H ILE A 10 5.964 -10.677 -7.321 1.00 25.00 H new ATOM 0 HA ILE A 10 6.632 -12.330 -5.041 1.00 25.00 H new ATOM 0 HB ILE A 10 7.963 -11.877 -7.776 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.687 -13.060 -7.770 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.992 -13.877 -8.607 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.331 -13.912 -7.327 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.665 -12.602 -6.170 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.654 -13.983 -5.683 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.634 -15.499 -7.308 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.289 -15.429 -6.658 1.00 25.00 H new ATOM 0 HD13 ILE A 10 5.963 -14.600 -5.808 1.00 25.00 H new ATOM 141 N CYS A 11 8.402 -9.674 -5.875 1.00 25.00 N ATOM 142 CA CYS A 11 9.497 -8.737 -5.550 1.00 25.00 C ATOM 143 C CYS A 11 10.864 -9.434 -5.498 1.00 25.00 C ATOM 144 O CYS A 11 11.328 -9.870 -4.458 1.00 25.00 O ATOM 145 CB CYS A 11 9.212 -7.980 -4.258 1.00 25.00 C ATOM 146 SG CYS A 11 7.843 -6.827 -4.444 1.00 25.00 S ATOM 0 H CYS A 11 7.848 -9.369 -6.675 1.00 25.00 H new ATOM 0 HA CYS A 11 9.543 -8.011 -6.362 1.00 25.00 H new ATOM 0 HB2 CYS A 11 8.983 -8.691 -3.464 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.105 -7.436 -3.951 1.00 25.00 H new ATOM 151 N SER A 12 11.490 -9.523 -6.671 1.00 25.00 N ATOM 152 CA SER A 12 12.778 -10.170 -6.841 1.00 25.00 C ATOM 153 C SER A 12 13.836 -9.401 -6.095 1.00 25.00 C ATOM 154 O SER A 12 13.660 -8.259 -5.723 1.00 25.00 O ATOM 155 CB SER A 12 13.124 -10.199 -8.343 1.00 25.00 C ATOM 156 OG SER A 12 13.289 -8.863 -8.849 1.00 25.00 O ATOM 0 H SER A 12 11.107 -9.142 -7.536 1.00 25.00 H new ATOM 0 HA SER A 12 12.735 -11.186 -6.449 1.00 25.00 H new ATOM 0 HB2 SER A 12 14.040 -10.769 -8.500 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.333 -10.708 -8.894 1.00 25.00 H new ATOM 0 HG SER A 12 13.510 -8.900 -9.803 1.00 25.00 H new ATOM 162 N LEU A 13 15.008 -10.008 -5.936 1.00 25.00 N ATOM 163 CA LEU A 13 16.111 -9.340 -5.258 1.00 25.00 C ATOM 164 C LEU A 13 16.571 -8.087 -6.016 1.00 25.00 C ATOM 165 O LEU A 13 16.998 -7.108 -5.405 1.00 25.00 O ATOM 166 CB LEU A 13 17.302 -10.335 -5.112 1.00 25.00 C ATOM 167 CG LEU A 13 18.509 -9.806 -4.317 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.253 -9.440 -2.880 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.556 -10.917 -4.324 1.00 25.00 C ATOM 0 H LEU A 13 15.216 -10.951 -6.264 1.00 25.00 H new ATOM 0 HA LEU A 13 15.763 -9.022 -4.275 1.00 25.00 H new ATOM 0 HB2 LEU A 13 16.939 -11.242 -4.628 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.641 -10.619 -6.108 1.00 25.00 H new ATOM 0 HG LEU A 13 18.810 -8.878 -4.803 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.177 -9.081 -2.426 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.497 -8.656 -2.833 1.00 25.00 H new ATOM 0 HD13 LEU A 13 17.899 -10.317 -2.338 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.436 -10.591 -3.771 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.142 -11.810 -3.855 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.838 -11.145 -5.352 1.00 25.00 H new ATOM 181 N TYR A 14 16.463 -8.125 -7.333 1.00 25.00 N ATOM 182 CA TYR A 14 16.837 -6.969 -8.141 1.00 25.00 C ATOM 183 C TYR A 14 15.970 -5.759 -7.848 1.00 25.00 C ATOM 184 O TYR A 14 16.440 -4.634 -7.706 1.00 25.00 O ATOM 185 CB TYR A 14 16.746 -7.331 -9.600 1.00 25.00 C ATOM 186 CG TYR A 14 17.086 -6.176 -10.553 1.00 25.00 C ATOM 187 CD1 TYR A 14 18.382 -5.767 -10.687 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.098 -5.535 -11.340 1.00 25.00 C ATOM 189 CE1 TYR A 14 18.712 -4.702 -11.582 1.00 25.00 C ATOM 190 CE2 TYR A 14 16.439 -4.481 -12.212 1.00 25.00 C ATOM 191 CZ TYR A 14 17.748 -4.084 -12.343 1.00 25.00 C ATOM 192 OH TYR A 14 18.198 -3.105 -13.209 1.00 25.00 O ATOM 0 H TYR A 14 16.125 -8.929 -7.862 1.00 25.00 H new ATOM 0 HA TYR A 14 17.861 -6.698 -7.885 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.420 -8.164 -9.800 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.736 -7.680 -9.815 1.00 25.00 H new ATOM 0 HD1 TYR A 14 19.160 -6.250 -10.115 1.00 25.00 H new ATOM 0 HD2 TYR A 14 15.070 -5.858 -11.271 1.00 25.00 H new ATOM 0 HE1 TYR A 14 19.739 -4.377 -11.662 1.00 25.00 H new ATOM 0 HE2 TYR A 14 15.667 -3.983 -12.780 1.00 25.00 H new ATOM 0 HH TYR A 14 17.439 -2.730 -13.702 1.00 25.00 H new ATOM 202 N GLN A 15 14.690 -6.022 -7.669 1.00 25.00 N ATOM 203 CA GLN A 15 13.721 -4.995 -7.290 1.00 25.00 C ATOM 204 C GLN A 15 13.927 -4.580 -5.868 1.00 25.00 C ATOM 205 O GLN A 15 13.838 -3.374 -5.550 1.00 25.00 O ATOM 206 CB GLN A 15 12.282 -5.480 -7.472 1.00 25.00 C ATOM 207 CG GLN A 15 11.199 -4.417 -7.375 1.00 25.00 C ATOM 208 CD GLN A 15 9.817 -4.938 -7.661 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.576 -5.516 -8.694 1.00 25.00 O ATOM 210 NE2 GLN A 15 8.886 -4.696 -6.763 1.00 25.00 N ATOM 0 H GLN A 15 14.286 -6.952 -7.781 1.00 25.00 H new ATOM 0 HA GLN A 15 13.882 -4.142 -7.948 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.203 -5.962 -8.447 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.080 -6.244 -6.722 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.215 -3.984 -6.375 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.427 -3.613 -8.074 1.00 25.00 H new ATOM 0 HE21 GLN A 15 9.124 -4.205 -5.901 1.00 25.00 H new ATOM 0 HE22 GLN A 15 7.926 -4.999 -6.929 1.00 25.00 H new ATOM 219 N LEU A 16 14.118 -5.544 -4.986 1.00 25.00 N ATOM 220 CA LEU A 16 14.183 -5.199 -3.580 1.00 25.00 C ATOM 221 C LEU A 16 15.395 -4.278 -3.332 1.00 25.00 C ATOM 222 O LEU A 16 15.296 -3.322 -2.550 1.00 25.00 O ATOM 223 CB LEU A 16 14.354 -6.509 -2.779 1.00 25.00 C ATOM 224 CG LEU A 16 14.356 -6.443 -1.258 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.954 -6.126 -0.654 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.827 -7.780 -0.742 1.00 25.00 C ATOM 0 H LEU A 16 14.227 -6.534 -5.206 1.00 25.00 H new ATOM 0 HA LEU A 16 13.277 -4.679 -3.270 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.554 -7.186 -3.079 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.293 -6.967 -3.091 1.00 25.00 H new ATOM 0 HG LEU A 16 15.015 -5.629 -0.956 1.00 25.00 H new ATOM 0 HD11 LEU A 16 13.025 -6.093 0.433 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.608 -5.161 -1.024 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.247 -6.902 -0.948 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.840 -7.765 0.348 1.00 25.00 H new ATOM 0 HD22 LEU A 16 14.150 -8.562 -1.087 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.832 -7.980 -1.114 1.00 25.00 H new ATOM 238 N GLU A 17 16.516 -4.570 -4.006 1.00 25.00 N ATOM 239 CA GLU A 17 17.742 -3.758 -3.912 1.00 25.00 C ATOM 240 C GLU A 17 17.476 -2.317 -4.321 1.00 25.00 C ATOM 241 O GLU A 17 18.178 -1.402 -3.880 1.00 25.00 O ATOM 242 CB GLU A 17 18.839 -4.361 -4.860 1.00 25.00 C ATOM 243 CG GLU A 17 19.748 -5.404 -4.201 1.00 25.00 C ATOM 244 CD GLU A 17 21.068 -4.799 -3.712 1.00 25.00 C ATOM 245 OE1 GLU A 17 22.140 -5.206 -4.008 1.00 25.00 O ATOM 246 OE2 GLU A 17 20.914 -3.788 -2.948 1.00 25.00 O ATOM 0 H GLU A 17 16.601 -5.372 -4.630 1.00 25.00 H new ATOM 0 HA GLU A 17 18.083 -3.771 -2.877 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.347 -4.818 -5.719 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.457 -3.548 -5.242 1.00 25.00 H new ATOM 0 HG2 GLU A 17 19.225 -5.858 -3.359 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.958 -6.202 -4.914 1.00 25.00 H new ATOM 254 N ASN A 18 16.452 -2.067 -5.146 1.00 25.00 N ATOM 255 CA ASN A 18 16.160 -0.711 -5.576 1.00 25.00 C ATOM 256 C ASN A 18 15.575 0.131 -4.451 1.00 25.00 C ATOM 257 O ASN A 18 15.643 1.348 -4.532 1.00 25.00 O ATOM 258 CB ASN A 18 15.209 -0.757 -6.791 1.00 25.00 C ATOM 259 CG ASN A 18 15.073 0.589 -7.459 1.00 25.00 C ATOM 260 OD1 ASN A 18 14.123 1.296 -7.236 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.967 0.922 -8.354 1.00 25.00 N ATOM 0 H ASN A 18 15.825 -2.780 -5.520 1.00 25.00 H new ATOM 0 HA ASN A 18 17.095 -0.231 -5.866 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.580 -1.484 -7.514 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.227 -1.102 -6.469 1.00 25.00 H new ATOM 0 HD21 ASN A 18 15.866 1.792 -8.876 1.00 25.00 H new ATOM 0 HD22 ASN A 18 16.765 0.311 -8.530 1.00 25.00 H new ATOM 268 N TYR A 19 15.124 -0.492 -3.368 1.00 25.00 N ATOM 269 CA TYR A 19 14.659 0.225 -2.143 1.00 25.00 C ATOM 270 C TYR A 19 15.778 0.430 -1.149 1.00 25.00 C ATOM 271 O TYR A 19 15.570 1.122 -0.154 1.00 25.00 O ATOM 272 CB TYR A 19 13.559 -0.600 -1.469 1.00 25.00 C ATOM 273 CG TYR A 19 12.374 -0.954 -2.344 1.00 25.00 C ATOM 274 CD1 TYR A 19 11.521 0.002 -2.837 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.059 -2.321 -2.655 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.388 -0.391 -3.617 1.00 25.00 C ATOM 277 CE2 TYR A 19 11.006 -2.699 -3.413 1.00 25.00 C ATOM 278 CZ TYR A 19 10.147 -1.740 -3.899 1.00 25.00 C ATOM 279 OH TYR A 19 9.040 -2.139 -4.647 1.00 25.00 O ATOM 0 H TYR A 19 15.063 -1.508 -3.295 1.00 25.00 H new ATOM 0 HA TYR A 19 14.289 1.203 -2.451 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.000 -1.524 -1.096 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.195 -0.048 -0.603 1.00 25.00 H new ATOM 0 HD1 TYR A 19 11.705 1.047 -2.637 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.702 -3.093 -2.259 1.00 25.00 H new ATOM 0 HE1 TYR A 19 9.711 0.362 -3.992 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.840 -3.743 -3.635 1.00 25.00 H new ATOM 0 HH TYR A 19 8.802 -1.432 -5.282 1.00 25.00 H new ATOM 289 N CYS A 20 16.933 -0.182 -1.427 1.00 25.00 N ATOM 290 CA CYS A 20 18.100 -0.021 -0.544 1.00 25.00 C ATOM 291 C CYS A 20 19.239 0.680 -1.257 1.00 25.00 C ATOM 292 O CYS A 20 20.358 0.688 -0.741 1.00 25.00 O ATOM 293 CB CYS A 20 18.605 -1.364 -0.063 1.00 25.00 C ATOM 294 SG CYS A 20 17.581 -2.099 1.248 1.00 25.00 S ATOM 0 H CYS A 20 17.088 -0.782 -2.237 1.00 25.00 H new ATOM 0 HA CYS A 20 17.771 0.581 0.303 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.647 -2.051 -0.908 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.624 -1.249 0.305 1.00 25.00 H new ATOM 299 N ASN A 21 18.980 1.258 -2.439 1.00 25.00 N ATOM 300 CA ASN A 21 20.037 1.944 -3.227 1.00 25.00 C ATOM 301 C ASN A 21 21.290 0.996 -3.434 1.00 25.00 C ATOM 302 O ASN A 21 22.372 1.091 -2.941 1.00 25.00 O ATOM 303 CB ASN A 21 20.323 3.358 -2.607 1.00 25.00 C ATOM 304 CG ASN A 21 21.448 4.080 -3.262 1.00 25.00 C ATOM 305 OD1 ASN A 21 21.535 3.947 -4.568 1.00 25.00 O flip ATOM 306 ND2 ASN A 21 22.210 4.823 -2.699 1.00 25.00 N flip ATOM 307 OXT ASN A 21 21.040 0.014 -4.239 1.00 25.00 O ATOM 0 H ASN A 21 18.058 1.269 -2.875 1.00 25.00 H new ATOM 0 HA ASN A 21 19.702 2.148 -4.244 1.00 25.00 H new ATOM 0 HB2 ASN A 21 19.421 3.966 -2.679 1.00 25.00 H new ATOM 0 HB3 ASN A 21 20.545 3.242 -1.546 1.00 25.00 H new ATOM 0 HD21 ASN A 21 22.156 4.938 -1.687 1.00 25.00 H new ATOM 0 HD22 ASN A 21 22.909 5.338 -3.234 1.00 25.00 H new ATOM 316 N PHE B 31 20.366 -16.218 -1.680 1.00 25.00 N ATOM 317 CA PHE B 31 18.991 -15.573 -1.637 1.00 25.00 C ATOM 318 C PHE B 31 17.871 -16.465 -2.256 1.00 25.00 C ATOM 319 O PHE B 31 17.988 -17.199 -3.237 1.00 25.00 O ATOM 320 CB PHE B 31 19.023 -14.188 -2.344 1.00 25.00 C ATOM 321 CG PHE B 31 17.740 -13.372 -2.176 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.563 -12.542 -1.063 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.739 -13.450 -3.151 1.00 25.00 C ATOM 324 CE1 PHE B 31 16.427 -11.724 -0.948 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.579 -12.678 -3.004 1.00 25.00 C ATOM 326 CZ PHE B 31 15.433 -11.783 -1.928 1.00 25.00 C ATOM 0 HA PHE B 31 18.742 -15.446 -0.583 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.861 -13.612 -1.953 1.00 25.00 H new ATOM 0 HB3 PHE B 31 19.208 -14.339 -3.407 1.00 25.00 H new ATOM 0 HD1 PHE B 31 18.309 -12.530 -0.283 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.859 -14.098 -4.007 1.00 25.00 H new ATOM 0 HE1 PHE B 31 16.323 -11.054 -0.108 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.784 -12.771 -3.729 1.00 25.00 H new ATOM 0 HZ PHE B 31 14.562 -11.148 -1.860 1.00 25.00 H new ATOM 337 N VAL B 32 16.714 -16.421 -1.576 1.00 25.00 N ATOM 338 CA VAL B 32 15.537 -17.259 -1.944 1.00 25.00 C ATOM 339 C VAL B 32 14.367 -16.391 -2.331 1.00 25.00 C ATOM 340 O VAL B 32 14.107 -15.358 -1.721 1.00 25.00 O ATOM 341 CB VAL B 32 15.059 -18.285 -0.820 1.00 25.00 C ATOM 342 CG1 VAL B 32 16.137 -19.343 -0.582 1.00 25.00 C ATOM 343 CG2 VAL B 32 14.701 -17.538 0.488 1.00 25.00 C ATOM 0 H VAL B 32 16.558 -15.818 -0.768 1.00 25.00 H new ATOM 0 HA VAL B 32 15.884 -17.858 -2.786 1.00 25.00 H new ATOM 0 HB VAL B 32 14.157 -18.791 -1.165 1.00 25.00 H new ATOM 0 HG11 VAL B 32 15.801 -20.038 0.187 1.00 25.00 H new ATOM 0 HG12 VAL B 32 16.323 -19.888 -1.508 1.00 25.00 H new ATOM 0 HG13 VAL B 32 17.057 -18.858 -0.255 1.00 25.00 H new ATOM 0 HG21 VAL B 32 14.378 -18.257 1.241 1.00 25.00 H new ATOM 0 HG22 VAL B 32 15.577 -17.001 0.852 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.896 -16.829 0.294 1.00 25.00 H new ATOM 353 N ASN B 33 13.725 -16.784 -3.406 1.00 25.00 N ATOM 354 CA ASN B 33 12.656 -16.010 -3.995 1.00 25.00 C ATOM 355 C ASN B 33 11.319 -16.625 -3.618 1.00 25.00 C ATOM 356 O ASN B 33 11.091 -17.782 -3.891 1.00 25.00 O ATOM 357 CB ASN B 33 12.834 -15.970 -5.532 1.00 25.00 C ATOM 358 CG ASN B 33 13.942 -15.040 -5.986 1.00 25.00 C ATOM 359 OD1 ASN B 33 15.091 -15.189 -5.623 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.614 -14.138 -6.834 1.00 25.00 N ATOM 0 H ASN B 33 13.930 -17.653 -3.899 1.00 25.00 H new ATOM 0 HA ASN B 33 12.684 -14.988 -3.618 1.00 25.00 H new ATOM 0 HB2 ASN B 33 13.045 -16.977 -5.892 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.896 -15.657 -5.991 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.327 -13.521 -7.223 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.640 -14.037 -7.120 1.00 25.00 H new ATOM 367 N GLN B 34 10.433 -15.836 -3.033 1.00 25.00 N ATOM 368 CA GLN B 34 9.107 -16.285 -2.631 1.00 25.00 C ATOM 369 C GLN B 34 8.280 -14.998 -2.453 1.00 25.00 C ATOM 370 O GLN B 34 8.848 -13.905 -2.534 1.00 25.00 O ATOM 371 CB GLN B 34 9.186 -17.060 -1.314 1.00 25.00 C ATOM 372 CG GLN B 34 9.739 -16.253 -0.115 1.00 25.00 C ATOM 373 CD GLN B 34 9.779 -17.064 1.165 1.00 25.00 C ATOM 374 OE1 GLN B 34 8.770 -17.620 1.612 1.00 25.00 O ATOM 375 NE2 GLN B 34 10.922 -17.092 1.803 1.00 25.00 N ATOM 0 H GLN B 34 10.615 -14.855 -2.821 1.00 25.00 H new ATOM 0 HA GLN B 34 8.661 -16.954 -3.366 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.189 -17.421 -1.061 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.815 -17.938 -1.463 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.744 -15.903 -0.350 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.121 -15.368 0.039 1.00 25.00 H new ATOM 0 HE21 GLN B 34 11.738 -16.624 1.409 1.00 25.00 H new ATOM 0 HE22 GLN B 34 10.997 -17.582 2.694 1.00 25.00 H new ATOM 384 N HIS B 35 6.979 -15.104 -2.171 1.00 25.00 N ATOM 385 CA HIS B 35 6.146 -13.893 -1.949 1.00 25.00 C ATOM 386 C HIS B 35 6.582 -13.222 -0.644 1.00 25.00 C ATOM 387 O HIS B 35 6.834 -13.914 0.363 1.00 25.00 O ATOM 388 CB HIS B 35 4.651 -14.226 -1.912 1.00 25.00 C ATOM 389 CG HIS B 35 4.081 -14.605 -3.252 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.690 -13.679 -4.225 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.859 -15.820 -3.848 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.276 -14.335 -5.304 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.361 -15.615 -5.082 1.00 25.00 N ATOM 0 H HIS B 35 6.478 -15.989 -2.090 1.00 25.00 H new ATOM 0 HA HIS B 35 6.296 -13.210 -2.785 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.488 -15.046 -1.213 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.106 -13.365 -1.526 1.00 25.00 H new ATOM 0 HD1 HIS B 35 3.718 -12.665 -4.123 1.00 25.00 H new ATOM 0 HD2 HIS B 35 4.052 -16.784 -3.401 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.925 -13.879 -6.218 1.00 25.00 H new ATOM 402 N LEU B 36 6.715 -11.914 -0.639 1.00 25.00 N ATOM 403 CA LEU B 36 7.171 -11.213 0.537 1.00 25.00 C ATOM 404 C LEU B 36 6.109 -10.167 0.895 1.00 25.00 C ATOM 405 O LEU B 36 5.773 -9.308 0.102 1.00 25.00 O ATOM 406 CB LEU B 36 8.518 -10.536 0.212 1.00 25.00 C ATOM 407 CG LEU B 36 9.750 -11.400 -0.118 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.845 -10.510 -0.562 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.229 -12.265 1.102 1.00 25.00 C ATOM 0 H LEU B 36 6.513 -11.315 -1.439 1.00 25.00 H new ATOM 0 HA LEU B 36 7.315 -11.889 1.380 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.351 -9.871 -0.635 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.780 -9.908 1.064 1.00 25.00 H new ATOM 0 HG LEU B 36 9.470 -12.098 -0.907 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.725 -11.107 -0.800 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.530 -9.960 -1.448 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.088 -9.807 0.235 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.100 -12.853 0.812 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.494 -11.609 1.931 1.00 25.00 H new ATOM 0 HD23 LEU B 36 9.426 -12.934 1.411 1.00 25.00 H new ATOM 421 N CYS B 37 5.597 -10.230 2.106 1.00 25.00 N ATOM 422 CA CYS B 37 4.557 -9.262 2.575 1.00 25.00 C ATOM 423 C CYS B 37 4.776 -8.815 4.044 1.00 25.00 C ATOM 424 O CYS B 37 4.879 -7.627 4.297 1.00 25.00 O ATOM 425 CB CYS B 37 3.153 -9.935 2.492 1.00 25.00 C ATOM 426 SG CYS B 37 1.752 -8.826 2.978 1.00 25.00 S ATOM 0 H CYS B 37 5.865 -10.928 2.800 1.00 25.00 H new ATOM 0 HA CYS B 37 4.628 -8.385 1.931 1.00 25.00 H new ATOM 0 HB2 CYS B 37 2.989 -10.284 1.472 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.145 -10.815 3.135 1.00 25.00 H new ATOM 431 N GLY B 38 4.789 -9.744 5.005 1.00 25.00 N ATOM 432 CA GLY B 38 4.880 -9.381 6.432 1.00 25.00 C ATOM 433 C GLY B 38 6.325 -9.327 6.914 1.00 25.00 C ATOM 434 O GLY B 38 7.167 -8.728 6.303 1.00 25.00 O ATOM 0 H GLY B 38 4.738 -10.747 4.828 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.408 -8.411 6.591 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.326 -10.107 7.027 1.00 25.00 H new ATOM 438 N SER B 39 6.642 -10.007 8.021 1.00 25.00 N ATOM 439 CA SER B 39 7.981 -9.919 8.576 1.00 25.00 C ATOM 440 C SER B 39 9.087 -10.361 7.586 1.00 25.00 C ATOM 441 O SER B 39 10.155 -9.766 7.543 1.00 25.00 O ATOM 442 CB SER B 39 8.105 -10.759 9.829 1.00 25.00 C ATOM 443 OG SER B 39 7.070 -10.371 10.729 1.00 25.00 O ATOM 0 H SER B 39 6.000 -10.610 8.535 1.00 25.00 H new ATOM 0 HA SER B 39 8.129 -8.863 8.803 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.021 -11.818 9.586 1.00 25.00 H new ATOM 0 HB3 SER B 39 9.083 -10.614 10.289 1.00 25.00 H new ATOM 0 HG SER B 39 7.131 -10.905 11.548 1.00 25.00 H new ATOM 449 N HIS B 40 8.814 -11.340 6.762 1.00 25.00 N ATOM 450 CA HIS B 40 9.778 -11.834 5.778 1.00 25.00 C ATOM 451 C HIS B 40 10.315 -10.750 4.840 1.00 25.00 C ATOM 452 O HIS B 40 11.498 -10.769 4.476 1.00 25.00 O ATOM 453 CB HIS B 40 9.185 -12.992 4.971 1.00 25.00 C ATOM 454 CG HIS B 40 9.589 -14.328 5.452 1.00 25.00 C ATOM 455 ND1 HIS B 40 10.725 -14.989 4.998 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.064 -15.168 6.394 1.00 25.00 C ATOM 457 CE1 HIS B 40 10.848 -16.180 5.646 1.00 25.00 C ATOM 458 NE2 HIS B 40 9.867 -16.302 6.485 1.00 25.00 N ATOM 0 H HIS B 40 7.918 -11.827 6.744 1.00 25.00 H new ATOM 0 HA HIS B 40 10.633 -12.190 6.353 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.098 -12.921 4.998 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.485 -12.886 3.929 1.00 25.00 H new ATOM 0 HD2 HIS B 40 8.172 -14.982 6.973 1.00 25.00 H new ATOM 0 HE1 HIS B 40 11.633 -16.904 5.487 1.00 25.00 H new ATOM 0 HE2 HIS B 40 9.710 -17.095 7.107 1.00 25.00 H new ATOM 467 N LEU B 41 9.430 -9.817 4.501 1.00 25.00 N ATOM 468 CA LEU B 41 9.758 -8.711 3.643 1.00 25.00 C ATOM 469 C LEU B 41 10.719 -7.726 4.290 1.00 25.00 C ATOM 470 O LEU B 41 11.773 -7.442 3.774 1.00 25.00 O ATOM 471 CB LEU B 41 8.481 -7.957 3.222 1.00 25.00 C ATOM 472 CG LEU B 41 8.593 -6.698 2.355 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.265 -6.914 1.002 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.188 -6.157 2.089 1.00 25.00 C ATOM 0 H LEU B 41 8.462 -9.818 4.822 1.00 25.00 H new ATOM 0 HA LEU B 41 10.252 -9.139 2.771 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.846 -8.664 2.688 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.952 -7.679 4.133 1.00 25.00 H new ATOM 0 HG LEU B 41 9.220 -6.006 2.917 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.300 -5.970 0.458 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.279 -7.283 1.154 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.696 -7.644 0.426 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.254 -5.260 1.473 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.600 -6.913 1.569 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.707 -5.912 3.036 1.00 25.00 H new ATOM 486 N VAL B 42 10.346 -7.214 5.455 1.00 25.00 N ATOM 487 CA VAL B 42 11.158 -6.259 6.160 1.00 25.00 C ATOM 488 C VAL B 42 12.460 -6.915 6.625 1.00 25.00 C ATOM 489 O VAL B 42 13.520 -6.271 6.612 1.00 25.00 O ATOM 490 CB VAL B 42 10.338 -5.535 7.330 1.00 25.00 C ATOM 491 CG1 VAL B 42 10.047 -6.496 8.517 1.00 25.00 C ATOM 492 CG2 VAL B 42 11.098 -4.294 7.840 1.00 25.00 C ATOM 0 H VAL B 42 9.475 -7.454 5.928 1.00 25.00 H new ATOM 0 HA VAL B 42 11.441 -5.457 5.479 1.00 25.00 H new ATOM 0 HB VAL B 42 9.383 -5.225 6.905 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.489 -5.964 9.288 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.459 -7.343 8.164 1.00 25.00 H new ATOM 0 HG13 VAL B 42 10.988 -6.856 8.933 1.00 25.00 H new ATOM 0 HG21 VAL B 42 10.524 -3.817 8.634 1.00 25.00 H new ATOM 0 HG22 VAL B 42 12.071 -4.597 8.227 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.237 -3.590 7.020 1.00 25.00 H new ATOM 502 N GLU B 43 12.419 -8.205 6.948 1.00 25.00 N ATOM 503 CA GLU B 43 13.624 -8.924 7.293 1.00 25.00 C ATOM 504 C GLU B 43 14.565 -8.993 6.082 1.00 25.00 C ATOM 505 O GLU B 43 15.770 -8.710 6.208 1.00 25.00 O ATOM 506 CB GLU B 43 13.284 -10.318 7.768 1.00 25.00 C ATOM 507 CG GLU B 43 12.703 -10.401 9.213 1.00 25.00 C ATOM 508 CD GLU B 43 12.291 -11.805 9.568 1.00 25.00 C ATOM 509 OE1 GLU B 43 12.879 -12.515 10.322 1.00 25.00 O ATOM 510 OE2 GLU B 43 11.238 -12.263 8.941 1.00 25.00 O ATOM 0 H GLU B 43 11.566 -8.764 6.976 1.00 25.00 H new ATOM 0 HA GLU B 43 14.128 -8.393 8.100 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.563 -10.755 7.077 1.00 25.00 H new ATOM 0 HB3 GLU B 43 14.184 -10.931 7.719 1.00 25.00 H new ATOM 0 HG2 GLU B 43 13.449 -10.049 9.926 1.00 25.00 H new ATOM 0 HG3 GLU B 43 11.843 -9.737 9.298 1.00 25.00 H new ATOM 518 N ALA B 44 14.050 -9.373 4.910 1.00 25.00 N ATOM 519 CA ALA B 44 14.952 -9.503 3.771 1.00 25.00 C ATOM 520 C ALA B 44 15.441 -8.091 3.391 1.00 25.00 C ATOM 521 O ALA B 44 16.568 -7.918 3.033 1.00 25.00 O ATOM 522 CB ALA B 44 14.259 -10.193 2.549 1.00 25.00 C ATOM 0 H ALA B 44 13.068 -9.585 4.731 1.00 25.00 H new ATOM 0 HA ALA B 44 15.792 -10.140 4.049 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.967 -10.269 1.724 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.927 -11.191 2.835 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.399 -9.600 2.236 1.00 25.00 H new ATOM 528 N LEU B 45 14.574 -7.096 3.485 1.00 25.00 N ATOM 529 CA LEU B 45 14.959 -5.709 3.185 1.00 25.00 C ATOM 530 C LEU B 45 16.084 -5.281 4.105 1.00 25.00 C ATOM 531 O LEU B 45 16.996 -4.602 3.658 1.00 25.00 O ATOM 532 CB LEU B 45 13.770 -4.779 3.384 1.00 25.00 C ATOM 533 CG LEU B 45 13.930 -3.341 2.833 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.209 -3.356 1.347 1.00 25.00 C ATOM 535 CD2 LEU B 45 12.681 -2.539 3.185 1.00 25.00 C ATOM 0 H LEU B 45 13.600 -7.213 3.765 1.00 25.00 H new ATOM 0 HA LEU B 45 15.290 -5.654 2.148 1.00 25.00 H new ATOM 0 HB2 LEU B 45 12.898 -5.232 2.913 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.559 -4.716 4.451 1.00 25.00 H new ATOM 0 HG LEU B 45 14.791 -2.859 3.296 1.00 25.00 H new ATOM 0 HD11 LEU B 45 14.317 -2.333 0.987 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.130 -3.907 1.155 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.382 -3.839 0.826 1.00 25.00 H new ATOM 0 HD21 LEU B 45 12.781 -1.523 2.802 1.00 25.00 H new ATOM 0 HD22 LEU B 45 11.807 -3.011 2.737 1.00 25.00 H new ATOM 0 HD23 LEU B 45 12.561 -2.508 4.268 1.00 25.00 H new ATOM 547 N TYR B 46 15.979 -5.651 5.367 1.00 25.00 N ATOM 548 CA TYR B 46 16.924 -5.282 6.367 1.00 25.00 C ATOM 549 C TYR B 46 18.233 -5.971 6.074 1.00 25.00 C ATOM 550 O TYR B 46 19.283 -5.351 6.151 1.00 25.00 O ATOM 551 CB TYR B 46 16.443 -5.692 7.765 1.00 25.00 C ATOM 552 CG TYR B 46 17.550 -5.781 8.765 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.113 -4.631 9.317 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.039 -7.018 9.131 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.176 -4.713 10.245 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.130 -7.117 10.047 1.00 25.00 C ATOM 557 CZ TYR B 46 19.687 -5.941 10.607 1.00 25.00 C ATOM 558 OH TYR B 46 20.759 -6.088 11.463 1.00 25.00 O ATOM 0 H TYR B 46 15.214 -6.228 5.718 1.00 25.00 H new ATOM 0 HA TYR B 46 17.044 -4.199 6.351 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.704 -4.971 8.114 1.00 25.00 H new ATOM 0 HB3 TYR B 46 15.941 -6.657 7.701 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.731 -3.662 9.031 1.00 25.00 H new ATOM 0 HD2 TYR B 46 17.595 -7.914 8.723 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.589 -3.811 10.672 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.529 -8.085 10.312 1.00 25.00 H new ATOM 0 HH TYR B 46 20.954 -7.041 11.583 1.00 25.00 H new ATOM 568 N LEU B 47 18.192 -7.248 5.708 1.00 25.00 N ATOM 569 CA LEU B 47 19.403 -7.974 5.430 1.00 25.00 C ATOM 570 C LEU B 47 20.109 -7.410 4.182 1.00 25.00 C ATOM 571 O LEU B 47 21.319 -7.226 4.216 1.00 25.00 O ATOM 572 CB LEU B 47 19.069 -9.453 5.173 1.00 25.00 C ATOM 573 CG LEU B 47 18.826 -10.269 6.435 1.00 25.00 C ATOM 574 CD1 LEU B 47 18.079 -11.539 6.081 1.00 25.00 C ATOM 575 CD2 LEU B 47 20.107 -10.538 7.207 1.00 25.00 C ATOM 0 H LEU B 47 17.334 -7.789 5.600 1.00 25.00 H new ATOM 0 HA LEU B 47 20.063 -7.874 6.292 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.182 -9.509 4.542 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.887 -9.906 4.613 1.00 25.00 H new ATOM 0 HG LEU B 47 18.204 -9.684 7.112 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.905 -12.123 6.985 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.123 -11.283 5.625 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.671 -12.126 5.378 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.879 -11.123 8.098 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.802 -11.093 6.577 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.560 -9.591 7.501 1.00 25.00 H new ATOM 587 N VAL B 48 19.377 -7.138 3.084 1.00 25.00 N ATOM 588 CA VAL B 48 20.034 -6.664 1.854 1.00 25.00 C ATOM 589 C VAL B 48 20.542 -5.212 1.993 1.00 25.00 C ATOM 590 O VAL B 48 21.533 -4.836 1.374 1.00 25.00 O ATOM 591 CB VAL B 48 19.068 -6.796 0.634 1.00 25.00 C ATOM 592 CG1 VAL B 48 17.878 -5.860 0.748 1.00 25.00 C ATOM 593 CG2 VAL B 48 19.788 -6.575 -0.686 1.00 25.00 C ATOM 0 H VAL B 48 18.363 -7.235 3.023 1.00 25.00 H new ATOM 0 HA VAL B 48 20.905 -7.296 1.684 1.00 25.00 H new ATOM 0 HB VAL B 48 18.695 -7.820 0.649 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.232 -5.985 -0.121 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.317 -6.093 1.653 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.229 -4.829 0.794 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.080 -6.676 -1.508 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.221 -5.575 -0.701 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.580 -7.315 -0.797 1.00 25.00 H new ATOM 603 N CYS B 49 19.873 -4.440 2.832 1.00 25.00 N ATOM 604 CA CYS B 49 20.286 -3.055 3.060 1.00 25.00 C ATOM 605 C CYS B 49 21.572 -3.115 3.881 1.00 25.00 C ATOM 606 O CYS B 49 22.473 -2.302 3.642 1.00 25.00 O ATOM 607 CB CYS B 49 19.252 -2.288 3.882 1.00 25.00 C ATOM 608 SG CYS B 49 18.155 -1.161 2.974 1.00 25.00 S ATOM 0 H CYS B 49 19.054 -4.737 3.362 1.00 25.00 H new ATOM 0 HA CYS B 49 20.408 -2.551 2.101 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.632 -3.013 4.410 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.781 -1.710 4.639 1.00 25.00 H new ATOM 613 N GLY B 50 21.607 -4.033 4.825 1.00 25.00 N ATOM 614 CA GLY B 50 22.769 -4.194 5.689 1.00 25.00 C ATOM 615 C GLY B 50 22.998 -2.992 6.575 1.00 25.00 C ATOM 616 O GLY B 50 24.129 -2.693 6.914 1.00 25.00 O ATOM 0 H GLY B 50 20.845 -4.683 5.017 1.00 25.00 H new ATOM 0 HA2 GLY B 50 22.637 -5.080 6.310 1.00 25.00 H new ATOM 0 HA3 GLY B 50 23.654 -4.364 5.076 1.00 25.00 H new ATOM 620 N GLU B 51 21.921 -2.290 6.884 1.00 25.00 N ATOM 621 CA GLU B 51 22.003 -1.021 7.600 1.00 25.00 C ATOM 622 C GLU B 51 21.839 -1.200 9.118 1.00 25.00 C ATOM 623 O GLU B 51 21.071 -2.041 9.611 1.00 25.00 O ATOM 624 CB GLU B 51 20.965 0.002 7.113 1.00 25.00 C ATOM 625 CG GLU B 51 21.404 1.005 6.011 1.00 25.00 C ATOM 626 CD GLU B 51 22.458 1.978 6.482 1.00 25.00 C ATOM 627 OE1 GLU B 51 22.904 1.980 7.627 1.00 25.00 O ATOM 628 OE2 GLU B 51 22.854 2.835 5.565 1.00 25.00 O ATOM 0 H GLU B 51 20.971 -2.577 6.650 1.00 25.00 H new ATOM 0 HA GLU B 51 23.001 -0.640 7.386 1.00 25.00 H new ATOM 0 HB2 GLU B 51 20.100 -0.548 6.741 1.00 25.00 H new ATOM 0 HB3 GLU B 51 20.630 0.577 7.976 1.00 25.00 H new ATOM 0 HG2 GLU B 51 21.787 0.450 5.155 1.00 25.00 H new ATOM 0 HG3 GLU B 51 20.532 1.561 5.666 1.00 25.00 H new ATOM 636 N GLN B 52 22.489 -0.298 9.867 1.00 25.00 N ATOM 637 CA GLN B 52 22.419 -0.301 11.328 1.00 25.00 C ATOM 638 C GLN B 52 21.215 0.502 11.841 1.00 25.00 C ATOM 639 O GLN B 52 21.359 1.419 12.661 1.00 25.00 O ATOM 640 CB GLN B 52 23.778 0.170 11.939 1.00 25.00 C ATOM 641 CG GLN B 52 24.354 1.556 11.418 1.00 25.00 C ATOM 642 CD GLN B 52 25.646 1.948 12.035 1.00 25.00 C ATOM 643 OE1 GLN B 52 25.833 1.833 13.235 1.00 25.00 O ATOM 644 NE2 GLN B 52 26.542 2.462 11.236 1.00 25.00 N ATOM 0 H GLN B 52 23.071 0.445 9.479 1.00 25.00 H new ATOM 0 HA GLN B 52 22.254 -1.324 11.667 1.00 25.00 H new ATOM 0 HB2 GLN B 52 23.660 0.236 13.021 1.00 25.00 H new ATOM 0 HB3 GLN B 52 24.523 -0.602 11.746 1.00 25.00 H new ATOM 0 HG2 GLN B 52 24.482 1.500 10.337 1.00 25.00 H new ATOM 0 HG3 GLN B 52 23.620 2.338 11.612 1.00 25.00 H new ATOM 0 HE21 GLN B 52 26.349 2.542 10.238 1.00 25.00 H new ATOM 0 HE22 GLN B 52 27.435 2.784 11.610 1.00 25.00 H new ATOM 653 N GLY B 53 20.076 0.218 11.264 1.00 25.00 N ATOM 654 CA GLY B 53 18.872 0.958 11.573 1.00 25.00 C ATOM 655 C GLY B 53 17.702 -0.013 11.617 1.00 25.00 C ATOM 656 O GLY B 53 17.804 -1.082 12.264 1.00 25.00 O ATOM 0 H GLY B 53 19.953 -0.523 10.574 1.00 25.00 H new ATOM 0 HA2 GLY B 53 18.977 1.467 12.531 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.697 1.727 10.820 1.00 25.00 H new ATOM 660 N PHE B 54 16.619 0.351 10.912 1.00 25.00 N ATOM 661 CA PHE B 54 15.400 -0.497 10.791 1.00 25.00 C ATOM 662 C PHE B 54 14.585 -0.680 12.068 1.00 25.00 C ATOM 663 O PHE B 54 13.367 -0.880 12.000 1.00 25.00 O ATOM 664 CB PHE B 54 15.719 -1.858 10.154 1.00 25.00 C ATOM 665 CG PHE B 54 15.734 -1.833 8.650 1.00 25.00 C ATOM 666 CD1 PHE B 54 16.870 -1.346 7.946 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.596 -2.247 7.917 1.00 25.00 C ATOM 668 CE1 PHE B 54 16.863 -1.326 6.530 1.00 25.00 C ATOM 669 CE2 PHE B 54 14.620 -2.205 6.518 1.00 25.00 C ATOM 670 CZ PHE B 54 15.759 -1.759 5.839 1.00 25.00 C ATOM 0 H PHE B 54 16.554 1.235 10.408 1.00 25.00 H new ATOM 0 HA PHE B 54 14.753 0.078 10.128 1.00 25.00 H new ATOM 0 HB2 PHE B 54 16.690 -2.198 10.513 1.00 25.00 H new ATOM 0 HB3 PHE B 54 14.982 -2.588 10.489 1.00 25.00 H new ATOM 0 HD1 PHE B 54 17.734 -0.993 8.489 1.00 25.00 H new ATOM 0 HD2 PHE B 54 13.714 -2.594 8.434 1.00 25.00 H new ATOM 0 HE1 PHE B 54 17.729 -0.969 5.992 1.00 25.00 H new ATOM 0 HE2 PHE B 54 13.752 -2.520 5.958 1.00 25.00 H new ATOM 0 HZ PHE B 54 15.770 -1.755 4.759 1.00 25.00 H new