USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 180:sc= 0.011 USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=0.011,f=-0.01) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 8 THR OG1 : rot -25:sc= 0.0116 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0107 X(o=0.011,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.2 K(o=-0.2,f=-1.7) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.452 K(o=-0.45,f=-0.97) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.062 K(o=-0.062,f=-1) USER MOD Single : B 9 SER OG : rot -89:sc= 0.0349 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.141 -0.381 -4.458 1.00 25.00 N ATOM 10 CA ILE A 2 1.453 0.064 -5.691 1.00 25.00 C ATOM 11 C ILE A 2 0.366 -0.928 -6.146 1.00 25.00 C ATOM 12 O ILE A 2 -0.633 -0.577 -6.754 1.00 25.00 O ATOM 13 CB ILE A 2 2.474 0.315 -6.824 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.847 1.189 -7.913 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.970 -1.027 -7.456 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.571 2.659 -7.484 1.00 25.00 C ATOM 0 HA ILE A 2 0.950 1.002 -5.457 1.00 25.00 H new ATOM 0 HB ILE A 2 3.332 0.827 -6.388 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.507 1.195 -8.780 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.908 0.734 -8.230 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.686 -0.813 -8.249 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.449 -1.635 -6.689 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.121 -1.569 -7.871 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.127 3.204 -8.317 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.885 2.668 -6.637 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.508 3.136 -7.197 1.00 25.00 H new ATOM 28 N VAL A 3 0.516 -2.193 -5.749 1.00 25.00 N ATOM 29 CA VAL A 3 -0.414 -3.251 -6.100 1.00 25.00 C ATOM 30 C VAL A 3 -1.800 -2.933 -5.583 1.00 25.00 C ATOM 31 O VAL A 3 -2.808 -3.122 -6.253 1.00 25.00 O ATOM 32 CB VAL A 3 0.056 -4.617 -5.480 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.923 -5.781 -5.743 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.455 -4.942 -6.041 1.00 25.00 C ATOM 0 H VAL A 3 1.295 -2.507 -5.170 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.440 -3.329 -7.187 1.00 25.00 H new ATOM 0 HB VAL A 3 0.086 -4.505 -4.396 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.536 -6.692 -5.287 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.895 -5.544 -5.311 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.031 -5.930 -6.817 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.803 -5.887 -5.625 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.402 -5.021 -7.127 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.150 -4.148 -5.769 1.00 25.00 H new ATOM 44 N GLU A 4 -1.849 -2.385 -4.394 1.00 25.00 N ATOM 45 CA GLU A 4 -3.146 -2.057 -3.783 1.00 25.00 C ATOM 46 C GLU A 4 -3.812 -0.913 -4.505 1.00 25.00 C ATOM 47 O GLU A 4 -5.032 -0.877 -4.662 1.00 25.00 O ATOM 48 CB GLU A 4 -2.941 -1.753 -2.302 1.00 25.00 C ATOM 49 CG GLU A 4 -4.132 -2.133 -1.467 1.00 25.00 C ATOM 50 CD GLU A 4 -3.969 -1.864 0.003 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.746 -2.732 0.808 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.066 -0.586 0.300 1.00 25.00 O ATOM 0 H GLU A 4 -1.033 -2.154 -3.827 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.815 -2.913 -3.872 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.063 -2.289 -1.942 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -2.738 -0.689 -2.177 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -5.004 -1.588 -1.830 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -4.337 -3.194 -1.610 1.00 25.00 H new ATOM 60 N GLN A 5 -3.021 0.043 -5.007 1.00 25.00 N ATOM 61 CA GLN A 5 -3.568 1.168 -5.746 1.00 25.00 C ATOM 62 C GLN A 5 -4.098 0.649 -7.099 1.00 25.00 C ATOM 63 O GLN A 5 -5.219 0.972 -7.510 1.00 25.00 O ATOM 64 CB GLN A 5 -2.508 2.268 -5.902 1.00 25.00 C ATOM 65 CG GLN A 5 -2.025 2.831 -4.553 1.00 25.00 C ATOM 66 CD GLN A 5 -1.103 4.001 -4.746 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.435 4.949 -5.424 1.00 25.00 O ATOM 68 NE2 GLN A 5 0.076 3.944 -4.153 1.00 25.00 N ATOM 0 H GLN A 5 -2.006 0.053 -4.911 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.399 1.621 -5.206 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.655 1.868 -6.449 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.920 3.080 -6.502 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.884 3.137 -3.956 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.511 2.049 -3.994 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.324 3.131 -3.589 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.738 4.713 -4.259 1.00 25.00 H new ATOM 77 N CYS A 6 -3.283 -0.155 -7.767 1.00 25.00 N ATOM 78 CA CYS A 6 -3.637 -0.671 -9.085 1.00 25.00 C ATOM 79 C CYS A 6 -4.833 -1.650 -8.998 1.00 25.00 C ATOM 80 O CYS A 6 -5.538 -1.915 -9.970 1.00 25.00 O ATOM 81 CB CYS A 6 -2.420 -1.364 -9.669 1.00 25.00 C ATOM 82 SG CYS A 6 -2.465 -1.705 -11.448 1.00 25.00 S ATOM 0 H CYS A 6 -2.375 -0.464 -7.421 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.942 0.154 -9.729 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.544 -0.750 -9.461 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.279 -2.308 -9.143 1.00 25.00 H new ATOM 87 N CYS A 7 -5.077 -2.179 -7.817 1.00 25.00 N ATOM 88 CA CYS A 7 -6.240 -3.074 -7.603 1.00 25.00 C ATOM 89 C CYS A 7 -7.489 -2.240 -7.223 1.00 25.00 C ATOM 90 O CYS A 7 -8.600 -2.538 -7.665 1.00 25.00 O ATOM 91 CB CYS A 7 -5.938 -4.071 -6.488 1.00 25.00 C ATOM 92 SG CYS A 7 -7.148 -5.397 -6.233 1.00 25.00 S ATOM 0 H CYS A 7 -4.505 -2.019 -6.988 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.436 -3.617 -8.528 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.970 -4.528 -6.693 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.838 -3.518 -5.554 1.00 25.00 H new ATOM 97 N THR A 8 -7.342 -1.225 -6.382 1.00 25.00 N ATOM 98 CA THR A 8 -8.534 -0.493 -5.877 1.00 25.00 C ATOM 99 C THR A 8 -8.983 0.603 -6.877 1.00 25.00 C ATOM 100 O THR A 8 -10.125 1.047 -6.806 1.00 25.00 O ATOM 101 CB THR A 8 -8.267 0.102 -4.468 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.488 0.446 -3.832 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.424 1.376 -4.560 1.00 25.00 C ATOM 0 H THR A 8 -6.446 -0.885 -6.034 1.00 25.00 H new ATOM 0 HA THR A 8 -9.352 -1.208 -5.785 1.00 25.00 H new ATOM 0 HB THR A 8 -7.737 -0.660 -3.896 1.00 25.00 H new ATOM 0 HG1 THR A 8 -10.173 0.619 -4.511 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.252 1.772 -3.559 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.467 1.146 -5.029 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.952 2.119 -5.158 1.00 25.00 H new ATOM 111 N SER A 9 -8.153 0.948 -7.848 1.00 25.00 N ATOM 112 CA SER A 9 -8.533 1.910 -8.899 1.00 25.00 C ATOM 113 C SER A 9 -8.222 1.289 -10.262 1.00 25.00 C ATOM 114 O SER A 9 -7.694 0.182 -10.327 1.00 25.00 O ATOM 115 CB SER A 9 -7.779 3.247 -8.685 1.00 25.00 C ATOM 116 OG SER A 9 -8.191 4.257 -9.616 1.00 25.00 O ATOM 0 H SER A 9 -7.206 0.581 -7.940 1.00 25.00 H new ATOM 0 HA SER A 9 -9.600 2.130 -8.854 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.951 3.600 -7.668 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.707 3.078 -8.786 1.00 25.00 H new ATOM 0 HG SER A 9 -7.692 5.083 -9.444 1.00 25.00 H new ATOM 122 N ILE A 10 -8.597 1.967 -11.337 1.00 25.00 N ATOM 123 CA ILE A 10 -8.398 1.440 -12.678 1.00 25.00 C ATOM 124 C ILE A 10 -6.993 1.839 -13.067 1.00 25.00 C ATOM 125 O ILE A 10 -6.599 3.003 -12.948 1.00 25.00 O ATOM 126 CB ILE A 10 -9.400 2.034 -13.686 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.858 1.583 -13.361 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.012 1.620 -15.085 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.224 0.120 -13.771 1.00 25.00 C ATOM 0 H ILE A 10 -9.041 2.885 -11.306 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.550 0.361 -12.689 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.369 3.121 -13.613 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.021 1.692 -12.289 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.548 2.264 -13.859 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.721 2.040 -15.799 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.011 1.988 -15.309 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.024 0.533 -15.159 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.259 -0.086 -13.499 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.102 0.003 -14.848 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.567 -0.578 -13.253 1.00 25.00 H new ATOM 141 N CYS A 11 -6.216 0.841 -13.499 1.00 25.00 N ATOM 142 CA CYS A 11 -4.831 1.056 -13.898 1.00 25.00 C ATOM 143 C CYS A 11 -4.708 1.286 -15.414 1.00 25.00 C ATOM 144 O CYS A 11 -5.108 0.461 -16.227 1.00 25.00 O ATOM 145 CB CYS A 11 -4.022 -0.186 -13.526 1.00 25.00 C ATOM 146 SG CYS A 11 -2.730 0.129 -12.299 1.00 25.00 S ATOM 0 H CYS A 11 -6.529 -0.126 -13.580 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.458 1.943 -13.386 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.699 -0.948 -13.140 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.564 -0.594 -14.427 1.00 25.00 H new ATOM 151 N SER A 12 -4.126 2.425 -15.753 1.00 25.00 N ATOM 152 CA SER A 12 -3.935 2.821 -17.158 1.00 25.00 C ATOM 153 C SER A 12 -2.587 2.331 -17.680 1.00 25.00 C ATOM 154 O SER A 12 -1.659 2.168 -16.922 1.00 25.00 O ATOM 155 CB SER A 12 -3.932 4.353 -17.253 1.00 25.00 C ATOM 156 OG SER A 12 -4.594 4.905 -16.130 1.00 25.00 O ATOM 0 H SER A 12 -3.772 3.102 -15.077 1.00 25.00 H new ATOM 0 HA SER A 12 -4.742 2.385 -17.746 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.907 4.721 -17.300 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.427 4.670 -18.171 1.00 25.00 H new ATOM 0 HG SER A 12 -4.588 5.883 -16.195 1.00 25.00 H new ATOM 162 N LEU A 13 -2.493 2.174 -18.988 1.00 25.00 N ATOM 163 CA LEU A 13 -1.243 1.744 -19.665 1.00 25.00 C ATOM 164 C LEU A 13 -0.024 2.560 -19.296 1.00 25.00 C ATOM 165 O LEU A 13 1.082 2.067 -19.197 1.00 25.00 O ATOM 166 CB LEU A 13 -1.422 1.871 -21.163 1.00 25.00 C ATOM 167 CG LEU A 13 -1.949 0.668 -21.919 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.205 1.056 -23.382 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.989 -0.465 -21.862 1.00 25.00 C ATOM 0 H LEU A 13 -3.271 2.336 -19.627 1.00 25.00 H new ATOM 0 HA LEU A 13 -1.070 0.718 -19.340 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -2.098 2.705 -21.349 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.457 2.140 -21.593 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.880 0.348 -21.451 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.584 0.191 -23.927 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.939 1.861 -23.422 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.274 1.392 -23.838 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.394 -1.314 -22.413 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.042 -0.162 -22.308 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.826 -0.752 -20.823 1.00 25.00 H new ATOM 181 N TYR A 14 -0.249 3.845 -19.118 1.00 25.00 N ATOM 182 CA TYR A 14 0.832 4.775 -18.862 1.00 25.00 C ATOM 183 C TYR A 14 1.337 4.643 -17.437 1.00 25.00 C ATOM 184 O TYR A 14 2.532 4.734 -17.149 1.00 25.00 O ATOM 185 CB TYR A 14 0.347 6.203 -19.090 1.00 25.00 C ATOM 186 CG TYR A 14 -0.640 6.273 -20.251 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.297 5.841 -21.554 1.00 25.00 C ATOM 188 CD2 TYR A 14 -1.949 6.753 -20.036 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.237 5.877 -22.622 1.00 25.00 C ATOM 190 CE2 TYR A 14 -2.877 6.804 -21.077 1.00 25.00 C ATOM 191 CZ TYR A 14 -2.535 6.377 -22.351 1.00 25.00 C ATOM 192 OH TYR A 14 -3.468 6.410 -23.348 1.00 25.00 O ATOM 0 H TYR A 14 -1.175 4.271 -19.146 1.00 25.00 H new ATOM 0 HA TYR A 14 1.648 4.544 -19.546 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -0.128 6.578 -18.183 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.199 6.851 -19.295 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.702 5.475 -21.743 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.238 7.086 -19.050 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -0.969 5.533 -23.610 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -3.872 7.180 -20.888 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.306 6.779 -22.999 1.00 25.00 H new ATOM 202 N GLN A 15 0.411 4.414 -16.527 1.00 25.00 N ATOM 203 CA GLN A 15 0.760 4.262 -15.124 1.00 25.00 C ATOM 204 C GLN A 15 1.497 2.924 -15.002 1.00 25.00 C ATOM 205 O GLN A 15 2.472 2.832 -14.320 1.00 25.00 O ATOM 206 CB GLN A 15 -0.511 4.249 -14.263 1.00 25.00 C ATOM 207 CG GLN A 15 -1.321 5.541 -14.348 1.00 25.00 C ATOM 208 CD GLN A 15 -1.882 5.964 -12.978 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.126 6.248 -12.075 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.178 6.016 -12.849 1.00 25.00 N ATOM 0 H GLN A 15 -0.585 4.329 -16.730 1.00 25.00 H new ATOM 0 HA GLN A 15 1.383 5.087 -14.779 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.140 3.415 -14.572 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.234 4.072 -13.224 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.691 6.338 -14.743 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.144 5.407 -15.050 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.779 5.768 -13.635 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.591 6.304 -11.962 1.00 25.00 H new ATOM 219 N LEU A 16 1.066 1.922 -15.734 1.00 25.00 N ATOM 220 CA LEU A 16 1.718 0.599 -15.706 1.00 25.00 C ATOM 221 C LEU A 16 3.142 0.675 -16.225 1.00 25.00 C ATOM 222 O LEU A 16 4.056 0.168 -15.589 1.00 25.00 O ATOM 223 CB LEU A 16 0.934 -0.426 -16.538 1.00 25.00 C ATOM 224 CG LEU A 16 -0.427 -0.822 -15.969 1.00 25.00 C ATOM 225 CD1 LEU A 16 -1.182 -1.673 -16.938 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.299 -1.581 -14.672 1.00 25.00 C ATOM 0 H LEU A 16 0.265 1.982 -16.363 1.00 25.00 H new ATOM 0 HA LEU A 16 1.734 0.277 -14.665 1.00 25.00 H new ATOM 0 HB2 LEU A 16 0.787 -0.021 -17.539 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.541 -1.325 -16.643 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.965 0.108 -15.785 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.148 -1.942 -16.510 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.337 -1.120 -17.864 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.613 -2.579 -17.147 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.291 -1.842 -14.304 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.277 -2.491 -14.838 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.209 -0.959 -13.935 1.00 25.00 H new ATOM 238 N GLU A 17 3.341 1.320 -17.367 1.00 25.00 N ATOM 239 CA GLU A 17 4.698 1.364 -17.918 1.00 25.00 C ATOM 240 C GLU A 17 5.592 2.284 -17.084 1.00 25.00 C ATOM 241 O GLU A 17 6.780 2.101 -17.008 1.00 25.00 O ATOM 242 CB GLU A 17 4.701 1.756 -19.387 1.00 25.00 C ATOM 243 CG GLU A 17 4.246 3.154 -19.715 1.00 25.00 C ATOM 244 CD GLU A 17 5.372 4.090 -20.025 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.787 4.925 -19.263 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.799 3.958 -21.227 1.00 25.00 O ATOM 0 H GLU A 17 2.623 1.799 -17.911 1.00 25.00 H new ATOM 0 HA GLU A 17 5.111 0.357 -17.863 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.713 1.629 -19.771 1.00 25.00 H new ATOM 0 HB3 GLU A 17 4.064 1.055 -19.927 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.569 3.117 -20.569 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.676 3.549 -18.874 1.00 25.00 H new ATOM 254 N ASN A 18 4.986 3.192 -16.341 1.00 25.00 N ATOM 255 CA ASN A 18 5.769 4.047 -15.436 1.00 25.00 C ATOM 256 C ASN A 18 6.388 3.220 -14.258 1.00 25.00 C ATOM 257 O ASN A 18 7.341 3.646 -13.647 1.00 25.00 O ATOM 258 CB ASN A 18 4.903 5.128 -14.792 1.00 25.00 C ATOM 259 CG ASN A 18 5.177 6.529 -15.360 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.274 7.040 -15.291 1.00 25.00 O ATOM 261 ND2 ASN A 18 4.178 7.098 -15.959 1.00 25.00 N ATOM 0 H ASN A 18 3.980 3.363 -16.337 1.00 25.00 H new ATOM 0 HA ASN A 18 6.549 4.492 -16.054 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.852 4.881 -14.940 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.080 5.136 -13.717 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.299 8.012 -16.396 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.271 6.632 -15.993 1.00 25.00 H new ATOM 268 N TYR A 19 5.867 2.044 -13.946 1.00 25.00 N ATOM 269 CA TYR A 19 6.462 1.211 -12.864 1.00 25.00 C ATOM 270 C TYR A 19 7.675 0.400 -13.379 1.00 25.00 C ATOM 271 O TYR A 19 8.456 -0.180 -12.605 1.00 25.00 O ATOM 272 CB TYR A 19 5.463 0.211 -12.256 1.00 25.00 C ATOM 273 CG TYR A 19 4.077 0.794 -11.920 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.890 2.122 -11.524 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.950 -0.034 -12.009 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.555 2.637 -11.269 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.639 0.457 -11.750 1.00 25.00 C ATOM 278 CZ TYR A 19 1.472 1.789 -11.382 1.00 25.00 C ATOM 279 OH TYR A 19 0.191 2.241 -11.173 1.00 25.00 O ATOM 0 H TYR A 19 5.052 1.635 -14.403 1.00 25.00 H new ATOM 0 HA TYR A 19 6.768 1.922 -12.096 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.332 -0.617 -12.952 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.896 -0.203 -11.346 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.745 2.771 -11.407 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.079 -1.071 -12.281 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.412 3.672 -10.994 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.784 -0.197 -11.838 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.441 1.502 -11.298 1.00 25.00 H new ATOM 289 N CYS A 20 7.774 0.253 -14.680 1.00 25.00 N ATOM 290 CA CYS A 20 8.806 -0.568 -15.292 1.00 25.00 C ATOM 291 C CYS A 20 9.836 0.245 -16.059 1.00 25.00 C ATOM 292 O CYS A 20 9.695 1.450 -16.237 1.00 25.00 O ATOM 293 CB CYS A 20 8.146 -1.613 -16.214 1.00 25.00 C ATOM 294 SG CYS A 20 8.025 -1.071 -17.930 1.00 25.00 S ATOM 0 H CYS A 20 7.144 0.697 -15.348 1.00 25.00 H new ATOM 0 HA CYS A 20 9.349 -1.066 -14.488 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.719 -2.539 -16.172 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.147 -1.839 -15.840 1.00 25.00 H new ATOM 299 N ASN A 21 10.937 -0.412 -16.491 1.00 25.00 N ATOM 300 CA ASN A 21 12.002 0.242 -17.192 1.00 25.00 C ATOM 301 C ASN A 21 11.641 0.542 -18.651 1.00 25.00 C ATOM 302 O ASN A 21 11.629 -0.278 -19.556 1.00 25.00 O ATOM 303 CB ASN A 21 13.283 -0.608 -17.104 1.00 25.00 C ATOM 304 CG ASN A 21 14.466 0.128 -17.622 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.633 0.494 -18.760 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.427 0.319 -16.729 1.00 25.00 N ATOM 307 OXT ASN A 21 11.406 1.807 -18.902 1.00 25.00 O ATOM 0 H ASN A 21 11.087 -1.411 -16.350 1.00 25.00 H new ATOM 0 HA ASN A 21 12.176 1.205 -16.711 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.458 -0.896 -16.067 1.00 25.00 H new ATOM 0 HB3 ASN A 21 13.149 -1.528 -17.672 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.298 0.772 -17.006 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.295 0.013 -15.765 1.00 25.00 H new ATOM 316 N PHE B 1 -5.501 -3.507 -25.844 1.00 25.00 N ATOM 317 CA PHE B 1 -5.361 -3.334 -24.387 1.00 25.00 C ATOM 318 C PHE B 1 -6.562 -2.687 -23.749 1.00 25.00 C ATOM 319 O PHE B 1 -7.168 -1.795 -24.320 1.00 25.00 O ATOM 320 CB PHE B 1 -4.127 -2.502 -24.061 1.00 25.00 C ATOM 321 CG PHE B 1 -3.707 -2.671 -22.612 1.00 25.00 C ATOM 322 CD1 PHE B 1 -2.863 -3.752 -22.270 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.206 -1.821 -21.619 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.496 -3.921 -20.955 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.846 -2.005 -20.287 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.958 -3.047 -19.959 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.644 -3.957 -26.224 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.325 -4.108 -26.045 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.633 -2.578 -26.293 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.264 -4.339 -23.976 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.306 -2.796 -24.715 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.333 -1.450 -24.261 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.512 -4.435 -23.029 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.875 -1.017 -21.888 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.843 -4.738 -20.685 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.242 -1.359 -19.517 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.631 -3.174 -18.938 1.00 25.00 H new ATOM 337 N VAL B 2 -6.901 -3.105 -22.496 1.00 25.00 N ATOM 338 CA VAL B 2 -8.020 -2.496 -21.788 1.00 25.00 C ATOM 339 C VAL B 2 -7.591 -2.225 -20.357 1.00 25.00 C ATOM 340 O VAL B 2 -6.977 -3.068 -19.700 1.00 25.00 O ATOM 341 CB VAL B 2 -9.280 -3.436 -21.773 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.456 -2.796 -20.991 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.738 -3.699 -23.235 1.00 25.00 C ATOM 0 H VAL B 2 -6.418 -3.843 -21.983 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.294 -1.574 -22.301 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.002 -4.367 -21.280 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.310 -3.473 -21.001 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.151 -2.612 -19.961 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.735 -1.853 -21.461 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.612 -4.351 -23.231 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.993 -2.753 -23.712 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.931 -4.178 -23.789 1.00 25.00 H new ATOM 353 N ASN B 3 -7.914 -1.025 -19.909 1.00 25.00 N ATOM 354 CA ASN B 3 -7.576 -0.591 -18.574 1.00 25.00 C ATOM 355 C ASN B 3 -8.610 -1.210 -17.649 1.00 25.00 C ATOM 356 O ASN B 3 -9.799 -1.059 -17.901 1.00 25.00 O ATOM 357 CB ASN B 3 -7.648 0.908 -18.465 1.00 25.00 C ATOM 358 CG ASN B 3 -6.660 1.629 -19.416 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.674 1.112 -19.822 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.952 2.866 -19.677 1.00 25.00 N ATOM 0 H ASN B 3 -8.416 -0.330 -20.461 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.561 -0.895 -18.318 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.664 1.235 -18.688 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.436 1.203 -17.437 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.323 3.429 -20.250 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.811 3.276 -19.309 1.00 25.00 H new ATOM 367 N GLN B 4 -8.169 -1.878 -16.597 1.00 25.00 N ATOM 368 CA GLN B 4 -9.059 -2.538 -15.650 1.00 25.00 C ATOM 369 C GLN B 4 -8.458 -2.350 -14.274 1.00 25.00 C ATOM 370 O GLN B 4 -7.382 -1.781 -14.161 1.00 25.00 O ATOM 371 CB GLN B 4 -9.151 -4.054 -15.935 1.00 25.00 C ATOM 372 CG GLN B 4 -9.667 -4.370 -17.303 1.00 25.00 C ATOM 373 CD GLN B 4 -9.865 -5.874 -17.524 1.00 25.00 C ATOM 374 OE1 GLN B 4 -10.915 -6.442 -17.218 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.863 -6.517 -18.038 1.00 25.00 N ATOM 0 H GLN B 4 -7.179 -1.980 -16.372 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.059 -2.112 -15.729 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.163 -4.499 -15.815 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.802 -4.517 -15.193 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -10.615 -3.856 -17.458 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -8.971 -3.985 -18.048 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.007 -6.018 -18.281 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.931 -7.522 -18.200 1.00 25.00 H new ATOM 384 N HIS B 5 -9.113 -2.867 -13.250 1.00 25.00 N ATOM 385 CA HIS B 5 -8.506 -2.966 -11.914 1.00 25.00 C ATOM 386 C HIS B 5 -7.606 -4.189 -12.085 1.00 25.00 C ATOM 387 O HIS B 5 -8.018 -5.134 -12.777 1.00 25.00 O ATOM 388 CB HIS B 5 -9.550 -3.285 -10.847 1.00 25.00 C ATOM 389 CG HIS B 5 -10.529 -2.163 -10.594 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.256 -1.108 -9.720 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.770 -1.884 -11.096 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.278 -0.262 -9.718 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.206 -0.694 -10.544 1.00 25.00 N ATOM 0 H HIS B 5 -10.065 -3.228 -13.307 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.011 -2.047 -11.601 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.102 -4.175 -11.148 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.040 -3.526 -9.914 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.404 -1.004 -9.169 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.316 -2.490 -11.803 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.339 0.641 -9.129 1.00 25.00 H new ATOM 402 N LEU B 6 -6.388 -4.194 -11.533 1.00 25.00 N ATOM 403 CA LEU B 6 -5.481 -5.339 -11.727 1.00 25.00 C ATOM 404 C LEU B 6 -4.904 -5.772 -10.371 1.00 25.00 C ATOM 405 O LEU B 6 -4.306 -4.970 -9.669 1.00 25.00 O ATOM 406 CB LEU B 6 -4.302 -4.946 -12.642 1.00 25.00 C ATOM 407 CG LEU B 6 -4.639 -4.512 -14.070 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.401 -3.916 -14.700 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.102 -5.645 -15.004 1.00 25.00 C ATOM 0 H LEU B 6 -6.010 -3.439 -10.961 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.048 -6.150 -12.183 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.758 -4.133 -12.161 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.621 -5.795 -12.699 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.467 -3.811 -13.969 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.627 -3.602 -15.719 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.076 -3.054 -14.118 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.607 -4.662 -14.718 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.317 -5.237 -15.992 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.315 -6.395 -15.084 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.002 -6.106 -14.598 1.00 25.00 H new ATOM 421 N CYS B 7 -5.128 -7.024 -9.997 1.00 25.00 N ATOM 422 CA CYS B 7 -4.623 -7.550 -8.740 1.00 25.00 C ATOM 423 C CYS B 7 -3.981 -8.904 -8.992 1.00 25.00 C ATOM 424 O CYS B 7 -4.284 -9.590 -9.994 1.00 25.00 O ATOM 425 CB CYS B 7 -5.792 -7.734 -7.761 1.00 25.00 C ATOM 426 SG CYS B 7 -7.101 -6.487 -7.946 1.00 25.00 S ATOM 0 H CYS B 7 -5.659 -7.696 -10.551 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.892 -6.859 -8.321 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.223 -8.725 -7.905 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.409 -7.698 -6.741 1.00 25.00 H new ATOM 431 N GLY B 8 -3.085 -9.272 -8.086 1.00 25.00 N ATOM 432 CA GLY B 8 -2.391 -10.544 -8.172 1.00 25.00 C ATOM 433 C GLY B 8 -1.748 -10.780 -9.537 1.00 25.00 C ATOM 434 O GLY B 8 -1.132 -9.855 -10.094 1.00 25.00 O ATOM 0 H GLY B 8 -2.823 -8.703 -7.281 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.621 -10.585 -7.402 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -3.094 -11.350 -7.963 1.00 25.00 H new ATOM 438 N SER B 9 -1.949 -11.970 -10.084 1.00 25.00 N ATOM 439 CA SER B 9 -1.410 -12.375 -11.372 1.00 25.00 C ATOM 440 C SER B 9 -1.719 -11.431 -12.523 1.00 25.00 C ATOM 441 O SER B 9 -0.963 -11.344 -13.460 1.00 25.00 O ATOM 442 CB SER B 9 -1.915 -13.771 -11.760 1.00 25.00 C ATOM 443 OG SER B 9 -1.170 -14.306 -12.828 1.00 25.00 O ATOM 0 H SER B 9 -2.505 -12.697 -9.633 1.00 25.00 H new ATOM 0 HA SER B 9 -0.330 -12.363 -11.224 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.849 -14.436 -10.899 1.00 25.00 H new ATOM 0 HB3 SER B 9 -2.967 -13.715 -12.040 1.00 25.00 H new ATOM 0 HG SER B 9 -1.581 -14.042 -13.678 1.00 25.00 H new ATOM 449 N HIS B 10 -2.805 -10.674 -12.467 1.00 25.00 N ATOM 450 CA HIS B 10 -3.136 -9.739 -13.556 1.00 25.00 C ATOM 451 C HIS B 10 -2.101 -8.631 -13.690 1.00 25.00 C ATOM 452 O HIS B 10 -1.880 -8.107 -14.767 1.00 25.00 O ATOM 453 CB HIS B 10 -4.500 -9.068 -13.285 1.00 25.00 C ATOM 454 CG HIS B 10 -5.667 -9.965 -13.550 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.659 -9.670 -14.484 1.00 25.00 N ATOM 456 CD2 HIS B 10 -6.040 -11.154 -13.012 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.552 -10.650 -14.473 1.00 25.00 C ATOM 458 NE2 HIS B 10 -7.195 -11.544 -13.592 1.00 25.00 N ATOM 0 H HIS B 10 -3.470 -10.681 -11.694 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.160 -10.325 -14.475 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.534 -8.737 -12.247 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.588 -8.177 -13.906 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.503 -11.697 -12.248 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.434 -10.700 -15.094 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -7.706 -12.400 -13.376 1.00 25.00 H new ATOM 467 N LEU B 11 -1.584 -8.206 -12.533 1.00 25.00 N ATOM 468 CA LEU B 11 -0.691 -7.078 -12.495 1.00 25.00 C ATOM 469 C LEU B 11 0.648 -7.406 -13.112 1.00 25.00 C ATOM 470 O LEU B 11 1.105 -6.728 -14.013 1.00 25.00 O ATOM 471 CB LEU B 11 -0.477 -6.617 -11.051 1.00 25.00 C ATOM 472 CG LEU B 11 -0.677 -5.117 -10.879 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.648 -4.776 -9.418 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.360 -4.326 -11.640 1.00 25.00 C ATOM 0 H LEU B 11 -1.775 -8.631 -11.626 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.154 -6.280 -13.075 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -1.168 -7.149 -10.397 1.00 25.00 H new ATOM 0 HB3 LEU B 11 0.531 -6.884 -10.734 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.648 -4.846 -11.293 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.791 -3.703 -9.292 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.446 -5.311 -8.904 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.314 -5.066 -8.996 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.185 -3.260 -11.493 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.354 -4.584 -11.275 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.291 -4.562 -12.702 1.00 25.00 H new ATOM 486 N VAL B 12 1.264 -8.523 -12.664 1.00 25.00 N ATOM 487 CA VAL B 12 2.583 -8.932 -13.129 1.00 25.00 C ATOM 488 C VAL B 12 2.512 -9.247 -14.616 1.00 25.00 C ATOM 489 O VAL B 12 3.436 -8.893 -15.390 1.00 25.00 O ATOM 490 CB VAL B 12 3.118 -10.168 -12.265 1.00 25.00 C ATOM 491 CG1 VAL B 12 1.997 -11.155 -11.952 1.00 25.00 C ATOM 492 CG2 VAL B 12 4.254 -10.877 -12.956 1.00 25.00 C ATOM 0 H VAL B 12 0.854 -9.154 -11.975 1.00 25.00 H new ATOM 0 HA VAL B 12 3.299 -8.122 -12.992 1.00 25.00 H new ATOM 0 HB VAL B 12 3.491 -9.760 -11.326 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.394 -11.982 -11.364 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.215 -10.650 -11.385 1.00 25.00 H new ATOM 0 HG13 VAL B 12 1.580 -11.539 -12.883 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.591 -11.710 -12.340 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.915 -11.253 -13.921 1.00 25.00 H new ATOM 0 HG23 VAL B 12 5.079 -10.181 -13.108 1.00 25.00 H new ATOM 502 N GLU B 13 1.421 -9.885 -15.041 1.00 25.00 N ATOM 503 CA GLU B 13 1.236 -10.204 -16.465 1.00 25.00 C ATOM 504 C GLU B 13 1.121 -8.921 -17.268 1.00 25.00 C ATOM 505 O GLU B 13 1.740 -8.786 -18.317 1.00 25.00 O ATOM 506 CB GLU B 13 -0.020 -11.051 -16.683 1.00 25.00 C ATOM 507 CG GLU B 13 0.147 -12.478 -16.270 1.00 25.00 C ATOM 508 CD GLU B 13 -1.149 -13.198 -16.228 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.225 -12.707 -16.401 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.032 -14.425 -15.877 1.00 25.00 O ATOM 0 H GLU B 13 0.660 -10.189 -14.434 1.00 25.00 H new ATOM 0 HA GLU B 13 2.102 -10.776 -16.798 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.846 -10.613 -16.123 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.295 -11.015 -17.737 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.819 -12.981 -16.966 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.617 -12.519 -15.287 1.00 25.00 H new ATOM 518 N ALA B 14 0.357 -7.959 -16.753 1.00 25.00 N ATOM 519 CA ALA B 14 0.188 -6.705 -17.492 1.00 25.00 C ATOM 520 C ALA B 14 1.519 -5.978 -17.612 1.00 25.00 C ATOM 521 O ALA B 14 1.863 -5.460 -18.655 1.00 25.00 O ATOM 522 CB ALA B 14 -0.857 -5.814 -16.792 1.00 25.00 C ATOM 0 H ALA B 14 -0.138 -8.015 -15.863 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.169 -6.934 -18.496 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.975 -4.885 -17.349 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.813 -6.337 -16.752 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.524 -5.590 -15.779 1.00 25.00 H new ATOM 528 N LEU B 15 2.263 -5.924 -16.509 1.00 25.00 N ATOM 529 CA LEU B 15 3.572 -5.260 -16.506 1.00 25.00 C ATOM 530 C LEU B 15 4.533 -5.907 -17.471 1.00 25.00 C ATOM 531 O LEU B 15 5.222 -5.181 -18.183 1.00 25.00 O ATOM 532 CB LEU B 15 4.186 -5.210 -15.121 1.00 25.00 C ATOM 533 CG LEU B 15 3.424 -4.296 -14.140 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.139 -4.235 -12.801 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.251 -2.920 -14.658 1.00 25.00 C ATOM 0 H LEU B 15 1.989 -6.326 -15.613 1.00 25.00 H new ATOM 0 HA LEU B 15 3.390 -4.236 -16.834 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.221 -6.220 -14.711 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.216 -4.863 -15.202 1.00 25.00 H new ATOM 0 HG LEU B 15 2.434 -4.736 -14.018 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.586 -3.585 -12.123 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.200 -5.237 -12.375 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.145 -3.839 -12.943 1.00 25.00 H new ATOM 0 HD21 LEU B 15 2.708 -2.321 -13.926 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.229 -2.474 -14.839 1.00 25.00 H new ATOM 0 HD23 LEU B 15 2.688 -2.951 -15.591 1.00 25.00 H new ATOM 547 N TYR B 16 4.579 -7.222 -17.532 1.00 25.00 N ATOM 548 CA TYR B 16 5.462 -7.870 -18.484 1.00 25.00 C ATOM 549 C TYR B 16 5.050 -7.533 -19.905 1.00 25.00 C ATOM 550 O TYR B 16 5.900 -7.202 -20.724 1.00 25.00 O ATOM 551 CB TYR B 16 5.441 -9.401 -18.308 1.00 25.00 C ATOM 552 CG TYR B 16 6.223 -10.116 -19.347 1.00 25.00 C ATOM 553 CD1 TYR B 16 7.617 -10.290 -19.193 1.00 25.00 C ATOM 554 CD2 TYR B 16 5.585 -10.657 -20.463 1.00 25.00 C ATOM 555 CE1 TYR B 16 8.361 -11.019 -20.190 1.00 25.00 C ATOM 556 CE2 TYR B 16 6.315 -11.371 -21.455 1.00 25.00 C ATOM 557 CZ TYR B 16 7.694 -11.535 -21.295 1.00 25.00 C ATOM 558 OH TYR B 16 8.424 -12.187 -22.239 1.00 25.00 O ATOM 0 H TYR B 16 4.029 -7.853 -16.949 1.00 25.00 H new ATOM 0 HA TYR B 16 6.471 -7.503 -18.296 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.838 -9.653 -17.325 1.00 25.00 H new ATOM 0 HB3 TYR B 16 4.409 -9.750 -18.334 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.123 -9.879 -18.332 1.00 25.00 H new ATOM 0 HD2 TYR B 16 4.518 -10.532 -20.577 1.00 25.00 H new ATOM 0 HE1 TYR B 16 9.426 -11.163 -20.079 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.811 -11.780 -22.318 1.00 25.00 H new ATOM 0 HH TYR B 16 7.831 -12.497 -22.955 1.00 25.00 H new ATOM 568 N LEU B 17 3.757 -7.567 -20.218 1.00 25.00 N ATOM 569 CA LEU B 17 3.318 -7.247 -21.589 1.00 25.00 C ATOM 570 C LEU B 17 3.612 -5.804 -21.976 1.00 25.00 C ATOM 571 O LEU B 17 4.032 -5.550 -23.097 1.00 25.00 O ATOM 572 CB LEU B 17 1.825 -7.511 -21.735 1.00 25.00 C ATOM 573 CG LEU B 17 1.475 -9.000 -21.769 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.054 -9.098 -21.728 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.991 -9.703 -23.008 1.00 25.00 C ATOM 0 H LEU B 17 3.008 -7.805 -19.568 1.00 25.00 H new ATOM 0 HA LEU B 17 3.885 -7.892 -22.260 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.297 -7.039 -20.906 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.467 -7.040 -22.650 1.00 25.00 H new ATOM 0 HG LEU B 17 1.948 -9.492 -20.919 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.352 -10.146 -21.750 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.424 -8.635 -20.813 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.475 -8.583 -22.591 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.710 -10.756 -22.972 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.557 -9.242 -23.895 1.00 25.00 H new ATOM 0 HD23 LEU B 17 3.077 -9.618 -23.049 1.00 25.00 H new ATOM 587 N VAL B 18 3.318 -4.848 -21.078 1.00 25.00 N ATOM 588 CA VAL B 18 3.504 -3.438 -21.390 1.00 25.00 C ATOM 589 C VAL B 18 4.985 -3.046 -21.465 1.00 25.00 C ATOM 590 O VAL B 18 5.386 -2.126 -22.179 1.00 25.00 O ATOM 591 CB VAL B 18 2.728 -2.489 -20.408 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.411 -2.337 -19.052 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.531 -1.116 -21.052 1.00 25.00 C ATOM 0 H VAL B 18 2.955 -5.032 -20.143 1.00 25.00 H new ATOM 0 HA VAL B 18 3.073 -3.302 -22.382 1.00 25.00 H new ATOM 0 HB VAL B 18 1.761 -2.957 -20.221 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.824 -1.669 -18.422 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.489 -3.313 -18.573 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.409 -1.920 -19.192 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.992 -0.465 -20.364 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.503 -0.678 -21.280 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.957 -1.225 -21.973 1.00 25.00 H new ATOM 603 N CYS B 19 5.830 -3.781 -20.749 1.00 25.00 N ATOM 604 CA CYS B 19 7.266 -3.444 -20.794 1.00 25.00 C ATOM 605 C CYS B 19 8.024 -4.237 -21.888 1.00 25.00 C ATOM 606 O CYS B 19 9.087 -3.816 -22.362 1.00 25.00 O ATOM 607 CB CYS B 19 7.918 -3.723 -19.438 1.00 25.00 C ATOM 608 SG CYS B 19 9.098 -2.414 -19.012 1.00 25.00 S ATOM 0 H CYS B 19 5.576 -4.573 -20.159 1.00 25.00 H new ATOM 0 HA CYS B 19 7.332 -2.383 -21.036 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.150 -3.792 -18.667 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.429 -4.685 -19.466 1.00 25.00 H new ATOM 613 N GLY B 20 7.478 -5.395 -22.253 1.00 25.00 N ATOM 614 CA GLY B 20 8.092 -6.245 -23.250 1.00 25.00 C ATOM 615 C GLY B 20 8.843 -7.423 -22.695 1.00 25.00 C ATOM 616 O GLY B 20 8.330 -8.539 -22.703 1.00 25.00 O ATOM 0 H GLY B 20 6.608 -5.760 -21.867 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.317 -6.610 -23.924 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.777 -5.644 -23.848 1.00 25.00 H new ATOM 620 N GLU B 21 10.081 -7.212 -22.238 1.00 25.00 N ATOM 621 CA GLU B 21 10.884 -8.350 -21.731 1.00 25.00 C ATOM 622 C GLU B 21 11.713 -8.061 -20.491 1.00 25.00 C ATOM 623 O GLU B 21 12.109 -8.954 -19.745 1.00 25.00 O ATOM 624 CB GLU B 21 11.843 -8.815 -22.839 1.00 25.00 C ATOM 625 CG GLU B 21 11.133 -9.375 -24.084 1.00 25.00 C ATOM 626 CD GLU B 21 12.094 -9.846 -25.122 1.00 25.00 C ATOM 627 OE1 GLU B 21 13.292 -9.841 -24.979 1.00 25.00 O ATOM 628 OE2 GLU B 21 11.542 -10.222 -26.210 1.00 25.00 O ATOM 0 H GLU B 21 10.543 -6.303 -22.204 1.00 25.00 H new ATOM 0 HA GLU B 21 10.157 -9.110 -21.445 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.471 -7.976 -23.138 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.505 -9.581 -22.435 1.00 25.00 H new ATOM 0 HG2 GLU B 21 10.487 -10.202 -23.789 1.00 25.00 H new ATOM 0 HG3 GLU B 21 10.491 -8.604 -24.510 1.00 25.00 H new ATOM 636 N ARG B 22 12.045 -6.803 -20.246 1.00 25.00 N ATOM 637 CA ARG B 22 12.846 -6.462 -19.093 1.00 25.00 C ATOM 638 C ARG B 22 12.069 -6.643 -17.803 1.00 25.00 C ATOM 639 O ARG B 22 12.654 -6.706 -16.745 1.00 25.00 O ATOM 640 CB ARG B 22 13.399 -5.029 -19.196 1.00 25.00 C ATOM 641 CG ARG B 22 14.297 -4.849 -20.413 1.00 25.00 C ATOM 642 CD ARG B 22 14.957 -3.484 -20.387 1.00 25.00 C ATOM 643 NE ARG B 22 15.897 -3.352 -19.277 1.00 25.00 N ATOM 644 CZ ARG B 22 16.664 -2.289 -19.028 1.00 25.00 C ATOM 645 NH1 ARG B 22 16.630 -1.249 -19.807 1.00 25.00 N ATOM 646 NH2 ARG B 22 17.449 -2.273 -17.989 1.00 25.00 N ATOM 0 H ARG B 22 11.772 -6.011 -20.828 1.00 25.00 H new ATOM 0 HA ARG B 22 13.691 -7.150 -19.076 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.570 -4.324 -19.250 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.961 -4.792 -18.293 1.00 25.00 H new ATOM 0 HG2 ARG B 22 15.059 -5.628 -20.429 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.710 -4.959 -21.325 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.481 -3.317 -21.328 1.00 25.00 H new ATOM 0 HD3 ARG B 22 14.191 -2.712 -20.307 1.00 25.00 H new ATOM 0 HE ARG B 22 15.974 -4.142 -18.636 1.00 25.00 H new ATOM 0 HH11 ARG B 22 16.012 -1.240 -20.619 1.00 25.00 H new ATOM 0 HH12 ARG B 22 17.221 -0.442 -19.607 1.00 25.00 H new ATOM 0 HH21 ARG B 22 17.480 -3.076 -17.361 1.00 25.00 H new ATOM 0 HH22 ARG B 22 18.033 -1.458 -17.804 1.00 25.00 H new ATOM 660 N GLY B 23 10.745 -6.724 -17.916 1.00 25.00 N ATOM 661 CA GLY B 23 9.952 -6.870 -16.710 1.00 25.00 C ATOM 662 C GLY B 23 9.931 -5.572 -15.921 1.00 25.00 C ATOM 663 O GLY B 23 10.134 -4.478 -16.505 1.00 25.00 O ATOM 0 H GLY B 23 10.222 -6.692 -18.791 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.934 -7.159 -16.971 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.362 -7.670 -16.093 1.00 25.00 H new ATOM 667 N PHE B 24 9.664 -5.682 -14.616 1.00 25.00 N ATOM 668 CA PHE B 24 9.528 -4.537 -13.759 1.00 25.00 C ATOM 669 C PHE B 24 10.316 -4.857 -12.510 1.00 25.00 C ATOM 670 O PHE B 24 10.826 -5.978 -12.354 1.00 25.00 O ATOM 671 CB PHE B 24 8.063 -4.286 -13.376 1.00 25.00 C ATOM 672 CG PHE B 24 7.401 -5.479 -12.730 1.00 25.00 C ATOM 673 CD1 PHE B 24 6.856 -6.492 -13.526 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.295 -5.578 -11.331 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.207 -7.591 -12.929 1.00 25.00 C ATOM 676 CE2 PHE B 24 6.648 -6.714 -10.742 1.00 25.00 C ATOM 677 CZ PHE B 24 6.110 -7.696 -11.541 1.00 25.00 C ATOM 0 H PHE B 24 9.539 -6.575 -14.139 1.00 25.00 H new ATOM 0 HA PHE B 24 9.886 -3.642 -14.267 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.014 -3.438 -12.693 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.504 -4.009 -14.269 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.933 -6.432 -14.602 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.700 -4.800 -10.701 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.779 -8.362 -13.553 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.583 -6.799 -9.667 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.614 -8.546 -11.095 1.00 25.00 H new