USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 331 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 5 GLN : amide:sc= 0.711 K(o=1.5,f=0.68) USER MOD Set 1.2: A 19 TYR OH : rot -168:sc= 0.818 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -16:sc= 0.806 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 15 GLN : amide:sc= 0.569 K(o=0.57,f=-4.6!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 21 ASN : amide:sc= -0.122 K(o=-0.12,f=-0.83) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.115 K(o=0.11,f=-2.5!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.237 K(o=0.24,f=-0.82) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot -49:sc= 0.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.916 2.243 -1.487 1.00 25.00 N ATOM 2 CA GLY A 1 3.048 0.981 -2.289 1.00 25.00 C ATOM 3 C GLY A 1 2.190 0.857 -3.578 1.00 25.00 C ATOM 4 O GLY A 1 1.133 1.449 -3.709 1.00 25.00 O ATOM 0 H1 GLY A 1 3.541 2.194 -0.657 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.185 3.058 -2.075 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.931 2.353 -1.172 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.095 0.869 -2.570 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.801 0.142 -1.639 1.00 25.00 H new ATOM 9 N ILE A 2 2.670 0.038 -4.506 1.00 25.00 N ATOM 10 CA ILE A 2 1.974 -0.189 -5.802 1.00 25.00 C ATOM 11 C ILE A 2 0.517 -0.715 -5.580 1.00 25.00 C ATOM 12 O ILE A 2 -0.437 -0.146 -6.076 1.00 25.00 O ATOM 13 CB ILE A 2 2.750 -1.211 -6.678 1.00 25.00 C ATOM 14 CG1 ILE A 2 4.277 -1.022 -6.582 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.256 -1.120 -8.146 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.093 -2.120 -7.350 1.00 25.00 C ATOM 0 H ILE A 2 3.538 -0.488 -4.401 1.00 25.00 H new ATOM 0 HA ILE A 2 1.933 0.772 -6.315 1.00 25.00 H new ATOM 0 HB ILE A 2 2.544 -2.211 -6.296 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.539 -0.041 -6.979 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.571 -1.030 -5.532 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.802 -1.838 -8.759 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.190 -1.345 -8.186 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.429 -0.113 -8.526 1.00 25.00 H new ATOM 0 HD11 ILE A 2 6.160 -1.924 -7.240 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.859 -3.102 -6.938 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.828 -2.098 -8.407 1.00 25.00 H new ATOM 28 N VAL A 3 0.364 -1.703 -4.706 1.00 25.00 N ATOM 29 CA VAL A 3 -0.942 -2.286 -4.429 1.00 25.00 C ATOM 30 C VAL A 3 -1.838 -1.359 -3.643 1.00 25.00 C ATOM 31 O VAL A 3 -3.039 -1.316 -3.833 1.00 25.00 O ATOM 32 CB VAL A 3 -0.789 -3.668 -3.700 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.540 -3.494 -2.151 1.00 25.00 C ATOM 34 CG2 VAL A 3 -2.067 -4.489 -3.948 1.00 25.00 C ATOM 0 H VAL A 3 1.131 -2.118 -4.176 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.427 -2.448 -5.392 1.00 25.00 H new ATOM 0 HB VAL A 3 0.082 -4.185 -4.103 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.440 -4.475 -1.686 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.374 -2.922 -1.991 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.382 -2.965 -1.704 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -1.982 -5.455 -3.449 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -2.928 -3.951 -3.552 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -2.198 -4.644 -5.019 1.00 25.00 H new ATOM 44 N GLU A 4 -1.241 -0.551 -2.809 1.00 25.00 N ATOM 45 CA GLU A 4 -2.003 0.381 -2.019 1.00 25.00 C ATOM 46 C GLU A 4 -2.642 1.348 -3.009 1.00 25.00 C ATOM 47 O GLU A 4 -3.836 1.510 -3.018 1.00 25.00 O ATOM 48 CB GLU A 4 -1.070 1.111 -1.015 1.00 25.00 C ATOM 49 CG GLU A 4 -1.808 1.912 0.044 1.00 25.00 C ATOM 50 CD GLU A 4 -2.435 3.129 -0.524 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.863 3.852 -1.290 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.647 3.291 -0.130 1.00 25.00 O ATOM 0 H GLU A 4 -0.233 -0.518 -2.658 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.771 -0.113 -1.423 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.436 0.374 -0.522 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.411 1.780 -1.568 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.575 1.288 0.503 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -1.113 2.196 0.835 1.00 25.00 H new ATOM 60 N GLN A 5 -1.835 1.910 -3.904 1.00 25.00 N ATOM 61 CA GLN A 5 -2.329 2.871 -4.885 1.00 25.00 C ATOM 62 C GLN A 5 -3.314 2.259 -5.886 1.00 25.00 C ATOM 63 O GLN A 5 -4.332 2.863 -6.191 1.00 25.00 O ATOM 64 CB GLN A 5 -1.146 3.458 -5.630 1.00 25.00 C ATOM 65 CG GLN A 5 -0.195 4.318 -4.740 1.00 25.00 C ATOM 66 CD GLN A 5 1.171 4.592 -5.352 1.00 25.00 C ATOM 67 OE1 GLN A 5 1.392 4.393 -6.524 1.00 25.00 O ATOM 68 NE2 GLN A 5 2.106 4.993 -4.548 1.00 25.00 N ATOM 0 H GLN A 5 -0.836 1.716 -3.970 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.876 3.642 -4.342 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.572 2.646 -6.077 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.516 4.075 -6.449 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -0.681 5.270 -4.527 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.056 3.811 -3.785 1.00 25.00 H new ATOM 0 HE21 GLN A 5 1.897 5.155 -3.563 1.00 25.00 H new ATOM 0 HE22 GLN A 5 3.051 5.147 -4.901 1.00 25.00 H new ATOM 77 N CYS A 6 -3.047 1.050 -6.341 1.00 25.00 N ATOM 78 CA CYS A 6 -3.888 0.444 -7.373 1.00 25.00 C ATOM 79 C CYS A 6 -5.201 -0.159 -6.824 1.00 25.00 C ATOM 80 O CYS A 6 -6.139 -0.384 -7.539 1.00 25.00 O ATOM 81 CB CYS A 6 -3.066 -0.602 -8.137 1.00 25.00 C ATOM 82 SG CYS A 6 -1.728 0.120 -9.143 1.00 25.00 S ATOM 0 H CYS A 6 -2.270 0.471 -6.024 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.203 1.237 -8.051 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.635 -1.306 -7.425 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.731 -1.172 -8.786 1.00 25.00 H new ATOM 87 N CYS A 7 -5.279 -0.369 -5.530 1.00 25.00 N ATOM 88 CA CYS A 7 -6.518 -0.869 -4.900 1.00 25.00 C ATOM 89 C CYS A 7 -7.408 0.270 -4.310 1.00 25.00 C ATOM 90 O CYS A 7 -8.617 0.232 -4.427 1.00 25.00 O ATOM 91 CB CYS A 7 -6.209 -1.974 -3.847 1.00 25.00 C ATOM 92 SG CYS A 7 -5.422 -3.437 -4.614 1.00 25.00 S ATOM 0 H CYS A 7 -4.511 -0.207 -4.879 1.00 25.00 H new ATOM 0 HA CYS A 7 -7.110 -1.323 -5.695 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.553 -1.569 -3.077 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -7.133 -2.275 -3.353 1.00 25.00 H new ATOM 97 N THR A 8 -6.778 1.301 -3.716 1.00 25.00 N ATOM 98 CA THR A 8 -7.522 2.421 -3.173 1.00 25.00 C ATOM 99 C THR A 8 -8.040 3.353 -4.309 1.00 25.00 C ATOM 100 O THR A 8 -9.028 4.047 -4.120 1.00 25.00 O ATOM 101 CB THR A 8 -6.687 3.265 -2.156 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.565 4.059 -1.363 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.709 4.228 -2.840 1.00 25.00 C ATOM 0 H THR A 8 -5.766 1.369 -3.607 1.00 25.00 H new ATOM 0 HA THR A 8 -8.367 1.989 -2.637 1.00 25.00 H new ATOM 0 HB THR A 8 -6.120 2.551 -1.559 1.00 25.00 H new ATOM 0 HG1 THR A 8 -7.042 4.587 -0.724 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.158 4.786 -2.083 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.009 3.661 -3.454 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.264 4.923 -3.471 1.00 25.00 H new ATOM 111 N SER A 9 -7.422 3.324 -5.469 1.00 25.00 N ATOM 112 CA SER A 9 -7.783 4.192 -6.606 1.00 25.00 C ATOM 113 C SER A 9 -7.406 3.527 -7.918 1.00 25.00 C ATOM 114 O SER A 9 -6.649 2.607 -7.937 1.00 25.00 O ATOM 115 CB SER A 9 -7.051 5.535 -6.519 1.00 25.00 C ATOM 116 OG SER A 9 -5.631 5.329 -6.564 1.00 25.00 O ATOM 0 H SER A 9 -6.644 2.696 -5.668 1.00 25.00 H new ATOM 0 HA SER A 9 -8.860 4.358 -6.565 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.359 6.179 -7.343 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.323 6.046 -5.596 1.00 25.00 H new ATOM 0 HG SER A 9 -5.431 4.386 -6.386 1.00 25.00 H new ATOM 122 N ILE A 10 -7.963 3.999 -9.026 1.00 25.00 N ATOM 123 CA ILE A 10 -7.614 3.477 -10.330 1.00 25.00 C ATOM 124 C ILE A 10 -6.232 4.035 -10.723 1.00 25.00 C ATOM 125 O ILE A 10 -6.124 5.124 -11.266 1.00 25.00 O ATOM 126 CB ILE A 10 -8.669 3.849 -11.473 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.095 3.574 -10.932 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.385 3.005 -12.786 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.334 2.117 -10.447 1.00 25.00 C ATOM 0 H ILE A 10 -8.659 4.744 -9.042 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.609 2.390 -10.252 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.578 4.903 -11.737 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.293 4.255 -10.105 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.817 3.805 -11.715 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.112 3.271 -13.554 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.380 3.222 -13.148 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.468 1.942 -12.560 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.358 2.017 -10.086 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.172 1.427 -11.275 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.640 1.884 -9.639 1.00 25.00 H new ATOM 141 N CYS A 11 -5.180 3.264 -10.453 1.00 25.00 N ATOM 142 CA CYS A 11 -3.806 3.688 -10.735 1.00 25.00 C ATOM 143 C CYS A 11 -3.568 3.762 -12.215 1.00 25.00 C ATOM 144 O CYS A 11 -4.205 3.068 -12.979 1.00 25.00 O ATOM 145 CB CYS A 11 -2.785 2.776 -10.069 1.00 25.00 C ATOM 146 SG CYS A 11 -2.769 1.039 -10.647 1.00 25.00 S ATOM 0 H CYS A 11 -5.252 2.336 -10.036 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.677 4.684 -10.312 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -1.793 3.199 -10.224 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.969 2.780 -8.995 1.00 25.00 H new ATOM 151 N SER A 12 -2.647 4.668 -12.621 1.00 25.00 N ATOM 152 CA SER A 12 -2.389 4.894 -14.030 1.00 25.00 C ATOM 153 C SER A 12 -1.240 4.024 -14.531 1.00 25.00 C ATOM 154 O SER A 12 -0.265 3.823 -13.861 1.00 25.00 O ATOM 155 CB SER A 12 -2.047 6.351 -14.225 1.00 25.00 C ATOM 156 OG SER A 12 -3.098 7.251 -13.834 1.00 25.00 O ATOM 0 H SER A 12 -2.086 5.239 -11.989 1.00 25.00 H new ATOM 0 HA SER A 12 -3.279 4.628 -14.601 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.150 6.584 -13.652 1.00 25.00 H new ATOM 0 HB3 SER A 12 -1.807 6.521 -15.275 1.00 25.00 H new ATOM 0 HG SER A 12 -2.810 8.176 -13.985 1.00 25.00 H new ATOM 162 N LEU A 13 -1.329 3.621 -15.810 1.00 25.00 N ATOM 163 CA LEU A 13 -0.235 2.879 -16.435 1.00 25.00 C ATOM 164 C LEU A 13 1.065 3.615 -16.357 1.00 25.00 C ATOM 165 O LEU A 13 2.191 2.953 -16.059 1.00 25.00 O ATOM 166 CB LEU A 13 -0.492 2.479 -17.865 1.00 25.00 C ATOM 167 CG LEU A 13 -1.804 1.652 -17.972 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.087 1.471 -19.466 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.646 0.237 -17.338 1.00 25.00 C ATOM 0 H LEU A 13 -2.131 3.794 -16.416 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.173 1.962 -15.849 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.564 3.369 -18.490 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.346 1.892 -18.241 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.604 2.172 -17.446 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.003 0.894 -19.596 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.204 2.448 -19.935 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.256 0.942 -19.932 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.584 -0.311 -17.432 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.855 -0.307 -17.854 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.389 0.337 -16.284 1.00 25.00 H new ATOM 181 N TYR A 14 1.129 4.942 -16.531 1.00 25.00 N ATOM 182 CA TYR A 14 2.396 5.707 -16.267 1.00 25.00 C ATOM 183 C TYR A 14 2.930 5.565 -14.831 1.00 25.00 C ATOM 184 O TYR A 14 4.112 5.521 -14.575 1.00 25.00 O ATOM 185 CB TYR A 14 2.205 7.193 -16.564 1.00 25.00 C ATOM 186 CG TYR A 14 3.539 7.959 -16.735 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.154 7.883 -17.930 1.00 25.00 C ATOM 188 CD2 TYR A 14 4.054 8.644 -15.681 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.523 8.610 -18.151 1.00 25.00 C ATOM 190 CE2 TYR A 14 5.248 9.324 -15.755 1.00 25.00 C ATOM 191 CZ TYR A 14 6.010 9.346 -16.912 1.00 25.00 C ATOM 192 OH TYR A 14 7.151 10.035 -17.016 1.00 25.00 O ATOM 0 H TYR A 14 0.346 5.515 -16.846 1.00 25.00 H new ATOM 0 HA TYR A 14 3.134 5.265 -16.937 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.612 7.302 -17.472 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.634 7.648 -15.755 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.704 7.321 -18.735 1.00 25.00 H new ATOM 0 HD2 TYR A 14 3.506 8.655 -14.750 1.00 25.00 H new ATOM 0 HE1 TYR A 14 6.065 8.591 -19.085 1.00 25.00 H new ATOM 0 HE2 TYR A 14 5.602 9.857 -14.885 1.00 25.00 H new ATOM 0 HH TYR A 14 7.355 10.462 -16.158 1.00 25.00 H new ATOM 202 N GLN A 15 2.016 5.470 -13.843 1.00 25.00 N ATOM 203 CA GLN A 15 2.459 5.293 -12.433 1.00 25.00 C ATOM 204 C GLN A 15 3.076 3.926 -12.208 1.00 25.00 C ATOM 205 O GLN A 15 4.058 3.782 -11.515 1.00 25.00 O ATOM 206 CB GLN A 15 1.300 5.518 -11.462 1.00 25.00 C ATOM 207 CG GLN A 15 0.852 6.975 -11.370 1.00 25.00 C ATOM 208 CD GLN A 15 -0.392 7.166 -10.498 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.428 6.610 -10.744 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.283 7.983 -9.489 1.00 25.00 N ATOM 0 H GLN A 15 1.006 5.510 -13.979 1.00 25.00 H new ATOM 0 HA GLN A 15 3.226 6.043 -12.240 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.453 4.905 -11.772 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.596 5.175 -10.471 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.667 7.575 -10.966 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.647 7.350 -12.373 1.00 25.00 H new ATOM 0 HE21 GLN A 15 0.607 8.444 -9.300 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -1.088 8.162 -8.888 1.00 25.00 H new ATOM 219 N LEU A 16 2.498 2.930 -12.858 1.00 25.00 N ATOM 220 CA LEU A 16 3.035 1.553 -12.782 1.00 25.00 C ATOM 221 C LEU A 16 4.452 1.497 -13.392 1.00 25.00 C ATOM 222 O LEU A 16 5.322 0.846 -12.861 1.00 25.00 O ATOM 223 CB LEU A 16 2.143 0.588 -13.535 1.00 25.00 C ATOM 224 CG LEU A 16 0.961 -0.001 -12.731 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.318 0.133 -13.469 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.220 -1.526 -12.500 1.00 25.00 C ATOM 0 H LEU A 16 1.667 3.031 -13.441 1.00 25.00 H new ATOM 0 HA LEU A 16 3.073 1.267 -11.731 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.743 1.100 -14.411 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.757 -0.236 -13.899 1.00 25.00 H new ATOM 0 HG LEU A 16 0.888 0.544 -11.790 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.127 -0.291 -12.875 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.521 1.187 -13.658 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.248 -0.398 -14.418 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.393 -1.954 -11.933 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.300 -2.031 -13.462 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.148 -1.657 -11.943 1.00 25.00 H new ATOM 238 N GLU A 17 4.690 2.288 -14.433 1.00 25.00 N ATOM 239 CA GLU A 17 6.035 2.428 -15.012 1.00 25.00 C ATOM 240 C GLU A 17 7.085 2.974 -14.061 1.00 25.00 C ATOM 241 O GLU A 17 8.248 2.703 -14.256 1.00 25.00 O ATOM 242 CB GLU A 17 6.026 3.294 -16.269 1.00 25.00 C ATOM 243 CG GLU A 17 5.468 2.599 -17.477 1.00 25.00 C ATOM 244 CD GLU A 17 5.105 3.573 -18.585 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.986 4.019 -18.759 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.129 4.013 -19.262 1.00 25.00 O ATOM 0 H GLU A 17 3.973 2.845 -14.898 1.00 25.00 H new ATOM 0 HA GLU A 17 6.317 1.403 -15.254 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.441 4.193 -16.076 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.045 3.617 -16.485 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.199 1.882 -17.851 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.583 2.031 -17.190 1.00 25.00 H new ATOM 254 N ASN A 18 6.688 3.625 -12.984 1.00 25.00 N ATOM 255 CA ASN A 18 7.672 4.113 -12.045 1.00 25.00 C ATOM 256 C ASN A 18 8.335 2.968 -11.261 1.00 25.00 C ATOM 257 O ASN A 18 9.377 3.127 -10.635 1.00 25.00 O ATOM 258 CB ASN A 18 7.045 5.057 -11.028 1.00 25.00 C ATOM 259 CG ASN A 18 6.388 6.259 -11.657 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.663 6.624 -12.815 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.492 6.863 -10.921 1.00 25.00 N ATOM 0 H ASN A 18 5.717 3.823 -12.744 1.00 25.00 H new ATOM 0 HA ASN A 18 8.420 4.635 -12.642 1.00 25.00 H new ATOM 0 HB2 ASN A 18 6.304 4.511 -10.444 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.814 5.394 -10.333 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.986 7.668 -11.291 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.299 6.529 -9.977 1.00 25.00 H new ATOM 268 N TYR A 19 7.696 1.793 -11.299 1.00 25.00 N ATOM 269 CA TYR A 19 8.144 0.573 -10.606 1.00 25.00 C ATOM 270 C TYR A 19 8.679 -0.375 -11.627 1.00 25.00 C ATOM 271 O TYR A 19 8.864 -1.549 -11.392 1.00 25.00 O ATOM 272 CB TYR A 19 6.953 -0.035 -9.852 1.00 25.00 C ATOM 273 CG TYR A 19 6.189 0.935 -8.972 1.00 25.00 C ATOM 274 CD1 TYR A 19 6.802 1.540 -7.833 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.838 1.313 -9.274 1.00 25.00 C ATOM 276 CE1 TYR A 19 6.133 2.497 -7.054 1.00 25.00 C ATOM 277 CE2 TYR A 19 4.125 2.241 -8.452 1.00 25.00 C ATOM 278 CZ TYR A 19 4.779 2.839 -7.350 1.00 25.00 C ATOM 279 OH TYR A 19 4.115 3.752 -6.568 1.00 25.00 O ATOM 0 H TYR A 19 6.832 1.658 -11.824 1.00 25.00 H new ATOM 0 HA TYR A 19 8.930 0.794 -9.884 1.00 25.00 H new ATOM 0 HB2 TYR A 19 6.263 -0.464 -10.579 1.00 25.00 H new ATOM 0 HB3 TYR A 19 7.315 -0.856 -9.233 1.00 25.00 H new ATOM 0 HD1 TYR A 19 7.808 1.253 -7.564 1.00 25.00 H new ATOM 0 HD2 TYR A 19 4.350 0.888 -10.139 1.00 25.00 H new ATOM 0 HE1 TYR A 19 6.643 2.975 -6.230 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.096 2.483 -8.671 1.00 25.00 H new ATOM 0 HH TYR A 19 3.159 3.731 -6.781 1.00 25.00 H new ATOM 289 N CYS A 20 8.930 0.148 -12.821 1.00 25.00 N ATOM 290 CA CYS A 20 9.353 -0.673 -13.970 1.00 25.00 C ATOM 291 C CYS A 20 10.557 0.120 -14.534 1.00 25.00 C ATOM 292 O CYS A 20 10.955 1.139 -13.933 1.00 25.00 O ATOM 293 CB CYS A 20 8.212 -0.817 -14.985 1.00 25.00 C ATOM 294 SG CYS A 20 7.759 -2.558 -15.203 1.00 25.00 S ATOM 0 H CYS A 20 8.850 1.143 -13.029 1.00 25.00 H new ATOM 0 HA CYS A 20 9.619 -1.698 -13.711 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.344 -0.251 -14.646 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.515 -0.393 -15.942 1.00 25.00 H new ATOM 299 N ASN A 21 11.158 -0.337 -15.649 1.00 25.00 N ATOM 300 CA ASN A 21 12.306 0.398 -16.221 1.00 25.00 C ATOM 301 C ASN A 21 11.874 1.742 -16.834 1.00 25.00 C ATOM 302 O ASN A 21 10.972 1.880 -17.597 1.00 25.00 O ATOM 303 CB ASN A 21 13.030 -0.452 -17.295 1.00 25.00 C ATOM 304 CG ASN A 21 14.319 0.200 -17.674 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.363 1.205 -18.321 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.424 -0.354 -17.193 1.00 25.00 N ATOM 307 OXT ASN A 21 12.544 2.768 -16.403 1.00 25.00 O ATOM 0 H ASN A 21 10.883 -1.178 -16.157 1.00 25.00 H new ATOM 0 HA ASN A 21 12.994 0.599 -15.400 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.218 -1.455 -16.912 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.395 -0.561 -18.174 1.00 25.00 H new ATOM 0 HD21 ASN A 21 16.331 0.077 -17.373 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.367 -1.211 -16.643 1.00 25.00 H new ATOM 316 N PHE B 1 -6.196 -3.496 -23.039 1.00 25.00 N ATOM 317 CA PHE B 1 -6.172 -3.789 -21.584 1.00 25.00 C ATOM 318 C PHE B 1 -7.130 -3.016 -20.757 1.00 25.00 C ATOM 319 O PHE B 1 -7.259 -1.801 -20.851 1.00 25.00 O ATOM 320 CB PHE B 1 -4.752 -3.593 -21.004 1.00 25.00 C ATOM 321 CG PHE B 1 -4.593 -4.187 -19.603 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.578 -5.534 -19.390 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.333 -3.303 -18.518 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.382 -6.055 -18.087 1.00 25.00 C ATOM 325 CE2 PHE B 1 -4.119 -3.823 -17.231 1.00 25.00 C ATOM 326 CZ PHE B 1 -4.163 -5.190 -17.013 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.491 -4.087 -23.524 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.142 -3.702 -23.419 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.972 -2.492 -23.195 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.488 -4.831 -21.526 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -4.025 -4.054 -21.673 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.523 -2.528 -20.970 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.717 -6.209 -20.221 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.300 -2.236 -18.684 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.402 -7.122 -17.924 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.919 -3.154 -16.407 1.00 25.00 H new ATOM 0 HZ PHE B 1 -4.029 -5.585 -16.017 1.00 25.00 H new ATOM 337 N VAL B 2 -7.820 -3.742 -19.875 1.00 25.00 N ATOM 338 CA VAL B 2 -8.760 -3.138 -18.961 1.00 25.00 C ATOM 339 C VAL B 2 -8.050 -2.496 -17.756 1.00 25.00 C ATOM 340 O VAL B 2 -7.233 -3.111 -17.076 1.00 25.00 O ATOM 341 CB VAL B 2 -9.789 -4.207 -18.500 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.789 -3.646 -17.493 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.528 -4.792 -19.747 1.00 25.00 C ATOM 0 H VAL B 2 -7.736 -4.754 -19.783 1.00 25.00 H new ATOM 0 HA VAL B 2 -9.284 -2.336 -19.481 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.245 -5.003 -17.992 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.488 -4.429 -17.200 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.256 -3.287 -16.613 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.338 -2.821 -17.947 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.250 -5.542 -19.423 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.048 -3.990 -20.271 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.802 -5.252 -20.417 1.00 25.00 H new ATOM 353 N ASN B 3 -8.453 -1.288 -17.428 1.00 25.00 N ATOM 354 CA ASN B 3 -7.933 -0.641 -16.234 1.00 25.00 C ATOM 355 C ASN B 3 -9.077 -0.469 -15.187 1.00 25.00 C ATOM 356 O ASN B 3 -10.172 -0.019 -15.464 1.00 25.00 O ATOM 357 CB ASN B 3 -7.307 0.728 -16.615 1.00 25.00 C ATOM 358 CG ASN B 3 -8.292 1.679 -17.175 1.00 25.00 C ATOM 359 OD1 ASN B 3 -8.974 1.398 -18.163 1.00 25.00 O ATOM 360 ND2 ASN B 3 -8.450 2.763 -16.528 1.00 25.00 N ATOM 0 H ASN B 3 -9.128 -0.738 -17.959 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.155 -1.260 -15.787 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -6.847 1.169 -15.731 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -6.511 0.567 -17.342 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -9.160 3.434 -16.822 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.867 2.961 -15.715 1.00 25.00 H new ATOM 367 N GLN B 4 -8.806 -0.988 -13.980 1.00 25.00 N ATOM 368 CA GLN B 4 -9.808 -1.077 -12.917 1.00 25.00 C ATOM 369 C GLN B 4 -9.001 -1.041 -11.594 1.00 25.00 C ATOM 370 O GLN B 4 -7.909 -0.554 -11.540 1.00 25.00 O ATOM 371 CB GLN B 4 -10.656 -2.323 -13.113 1.00 25.00 C ATOM 372 CG GLN B 4 -12.145 -2.021 -13.345 1.00 25.00 C ATOM 373 CD GLN B 4 -12.920 -3.171 -13.945 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.013 -4.227 -13.365 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.460 -2.960 -15.128 1.00 25.00 N ATOM 0 H GLN B 4 -7.891 -1.355 -13.718 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.528 -0.259 -12.915 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.271 -2.885 -13.964 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.555 -2.963 -12.236 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.602 -1.746 -12.394 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -12.231 -1.156 -14.003 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.356 -2.052 -15.581 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.982 -3.704 -15.591 1.00 25.00 H new ATOM 384 N HIS B 5 -9.565 -1.572 -10.532 1.00 25.00 N ATOM 385 CA HIS B 5 -8.830 -1.725 -9.238 1.00 25.00 C ATOM 386 C HIS B 5 -7.850 -2.862 -9.435 1.00 25.00 C ATOM 387 O HIS B 5 -8.202 -4.040 -9.306 1.00 25.00 O ATOM 388 CB HIS B 5 -9.802 -2.028 -8.067 1.00 25.00 C ATOM 389 CG HIS B 5 -10.697 -0.854 -7.734 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.324 0.188 -6.883 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.964 -0.528 -8.129 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.318 1.064 -6.800 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.311 0.647 -7.543 1.00 25.00 N ATOM 0 H HIS B 5 -10.526 -1.913 -10.511 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.315 -0.801 -8.975 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.419 -2.889 -8.326 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.226 -2.303 -7.183 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.428 0.264 -6.401 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.585 -1.108 -8.796 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.309 1.972 -6.215 1.00 25.00 H new ATOM 402 N LEU B 6 -6.622 -2.545 -9.820 1.00 25.00 N ATOM 403 CA LEU B 6 -5.641 -3.570 -10.217 1.00 25.00 C ATOM 404 C LEU B 6 -4.984 -4.213 -9.029 1.00 25.00 C ATOM 405 O LEU B 6 -3.876 -3.854 -8.650 1.00 25.00 O ATOM 406 CB LEU B 6 -4.568 -2.979 -11.132 1.00 25.00 C ATOM 407 CG LEU B 6 -5.056 -2.452 -12.497 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.979 -1.683 -13.162 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.526 -3.590 -13.401 1.00 25.00 C ATOM 0 H LEU B 6 -6.272 -1.588 -9.869 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.196 -4.337 -10.758 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.079 -2.161 -10.603 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.810 -3.742 -11.310 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.907 -1.796 -12.317 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.335 -1.316 -14.125 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.694 -0.838 -12.534 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -3.114 -2.328 -13.317 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.863 -3.182 -14.354 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.702 -4.282 -13.573 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.349 -4.119 -12.921 1.00 25.00 H new ATOM 421 N CYS B 7 -5.686 -5.127 -8.401 1.00 25.00 N ATOM 422 CA CYS B 7 -5.177 -5.805 -7.213 1.00 25.00 C ATOM 423 C CYS B 7 -4.671 -7.219 -7.645 1.00 25.00 C ATOM 424 O CYS B 7 -5.167 -7.846 -8.575 1.00 25.00 O ATOM 425 CB CYS B 7 -6.317 -5.894 -6.184 1.00 25.00 C ATOM 426 SG CYS B 7 -6.933 -4.211 -5.711 1.00 25.00 S ATOM 0 H CYS B 7 -6.618 -5.425 -8.689 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.347 -5.265 -6.756 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.137 -6.481 -6.597 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.967 -6.418 -5.295 1.00 25.00 H new ATOM 444 N SER B 9 -3.466 -10.655 -8.957 1.00 25.00 N ATOM 445 CA SER B 9 -3.203 -11.090 -10.344 1.00 25.00 C ATOM 446 C SER B 9 -3.197 -9.926 -11.332 1.00 25.00 C ATOM 447 O SER B 9 -2.304 -9.864 -12.197 1.00 25.00 O ATOM 448 CB SER B 9 -4.268 -12.120 -10.798 1.00 25.00 C ATOM 449 OG SER B 9 -4.021 -12.560 -12.134 1.00 25.00 O ATOM 0 HA SER B 9 -2.211 -11.542 -10.343 1.00 25.00 H new ATOM 0 HB2 SER B 9 -4.262 -12.976 -10.123 1.00 25.00 H new ATOM 0 HB3 SER B 9 -5.260 -11.673 -10.737 1.00 25.00 H new ATOM 0 HG SER B 9 -4.706 -13.210 -12.396 1.00 25.00 H new ATOM 455 N HIS B 10 -4.153 -9.005 -11.159 1.00 25.00 N ATOM 456 CA HIS B 10 -4.322 -7.869 -12.090 1.00 25.00 C ATOM 457 C HIS B 10 -3.132 -6.890 -12.009 1.00 25.00 C ATOM 458 O HIS B 10 -2.773 -6.270 -13.005 1.00 25.00 O ATOM 459 CB HIS B 10 -5.608 -7.064 -11.790 1.00 25.00 C ATOM 460 CG HIS B 10 -6.857 -7.914 -11.796 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.414 -8.481 -12.930 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.690 -8.275 -10.777 1.00 25.00 C ATOM 463 CE1 HIS B 10 -8.493 -9.164 -12.588 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.691 -9.023 -11.307 1.00 25.00 N ATOM 0 H HIS B 10 -4.821 -9.019 -10.389 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.383 -8.308 -13.086 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.509 -6.582 -10.817 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.713 -6.270 -12.530 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.574 -8.013 -9.736 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -9.109 -9.744 -13.259 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -9.475 -9.414 -10.785 1.00 25.00 H new ATOM 473 N LEU B 11 -2.592 -6.703 -10.818 1.00 25.00 N ATOM 474 CA LEU B 11 -1.459 -5.800 -10.652 1.00 25.00 C ATOM 475 C LEU B 11 -0.307 -6.388 -11.439 1.00 25.00 C ATOM 476 O LEU B 11 0.390 -5.701 -12.160 1.00 25.00 O ATOM 477 CB LEU B 11 -1.105 -5.728 -9.170 1.00 25.00 C ATOM 478 CG LEU B 11 -0.136 -4.602 -8.798 1.00 25.00 C ATOM 479 CD1 LEU B 11 -0.664 -4.066 -7.477 1.00 25.00 C ATOM 480 CD2 LEU B 11 1.292 -5.092 -8.599 1.00 25.00 C ATOM 0 H LEU B 11 -2.911 -7.155 -9.961 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.685 -4.794 -11.006 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.023 -5.603 -8.597 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -0.668 -6.680 -8.868 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.091 -3.860 -9.595 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.026 -3.251 -7.134 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.681 -3.698 -7.614 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.664 -4.864 -6.734 1.00 25.00 H new ATOM 0 HD21 LEU B 11 1.933 -4.250 -8.337 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.315 -5.829 -7.796 1.00 25.00 H new ATOM 0 HD23 LEU B 11 1.652 -5.549 -9.521 1.00 25.00 H new ATOM 492 N VAL B 12 -0.097 -7.686 -11.250 1.00 25.00 N ATOM 493 CA VAL B 12 1.032 -8.399 -11.844 1.00 25.00 C ATOM 494 C VAL B 12 0.964 -8.343 -13.342 1.00 25.00 C ATOM 495 O VAL B 12 1.971 -8.073 -13.991 1.00 25.00 O ATOM 496 CB VAL B 12 1.038 -9.904 -11.383 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.116 -10.765 -12.138 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.375 -9.975 -9.870 1.00 25.00 C ATOM 0 H VAL B 12 -0.704 -8.276 -10.681 1.00 25.00 H new ATOM 0 HA VAL B 12 1.948 -7.914 -11.507 1.00 25.00 H new ATOM 0 HB VAL B 12 0.049 -10.304 -11.605 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.075 -11.794 -11.780 1.00 25.00 H new ATOM 0 HG12 VAL B 12 1.913 -10.745 -13.209 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.108 -10.354 -11.949 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.380 -11.016 -9.547 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.357 -9.536 -9.695 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.625 -9.423 -9.304 1.00 25.00 H new ATOM 508 N GLU B 13 -0.221 -8.617 -13.880 1.00 25.00 N ATOM 509 CA GLU B 13 -0.428 -8.545 -15.284 1.00 25.00 C ATOM 510 C GLU B 13 -0.084 -7.130 -15.810 1.00 25.00 C ATOM 511 O GLU B 13 0.605 -6.988 -16.836 1.00 25.00 O ATOM 512 CB GLU B 13 -1.889 -8.985 -15.657 1.00 25.00 C ATOM 513 CG GLU B 13 -2.108 -9.280 -17.120 1.00 25.00 C ATOM 514 CD GLU B 13 -3.474 -9.830 -17.397 1.00 25.00 C ATOM 515 OE1 GLU B 13 -4.326 -10.049 -16.541 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.720 -10.028 -18.635 1.00 25.00 O ATOM 0 H GLU B 13 -1.044 -8.891 -13.343 1.00 25.00 H new ATOM 0 HA GLU B 13 0.247 -9.245 -15.777 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -2.144 -9.874 -15.080 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.579 -8.198 -15.352 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.964 -8.366 -17.697 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -1.357 -9.993 -17.460 1.00 25.00 H new ATOM 524 N ALA B 14 -0.541 -6.086 -15.105 1.00 25.00 N ATOM 525 CA ALA B 14 -0.284 -4.711 -15.531 1.00 25.00 C ATOM 526 C ALA B 14 1.231 -4.410 -15.574 1.00 25.00 C ATOM 527 O ALA B 14 1.732 -3.860 -16.548 1.00 25.00 O ATOM 528 CB ALA B 14 -1.007 -3.688 -14.595 1.00 25.00 C ATOM 0 H ALA B 14 -1.085 -6.169 -14.246 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.684 -4.604 -16.539 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.799 -2.674 -14.935 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.082 -3.866 -14.623 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.645 -3.810 -13.574 1.00 25.00 H new ATOM 534 N LEU B 15 1.963 -4.802 -14.518 1.00 25.00 N ATOM 535 CA LEU B 15 3.400 -4.583 -14.451 1.00 25.00 C ATOM 536 C LEU B 15 4.087 -5.224 -15.663 1.00 25.00 C ATOM 537 O LEU B 15 4.930 -4.596 -16.330 1.00 25.00 O ATOM 538 CB LEU B 15 3.943 -5.188 -13.162 1.00 25.00 C ATOM 539 CG LEU B 15 4.038 -4.241 -11.962 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.610 -5.046 -10.753 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.995 -3.063 -12.216 1.00 25.00 C ATOM 0 H LEU B 15 1.573 -5.273 -13.702 1.00 25.00 H new ATOM 0 HA LEU B 15 3.603 -3.512 -14.462 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.310 -6.031 -12.885 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.937 -5.589 -13.363 1.00 25.00 H new ATOM 0 HG LEU B 15 3.040 -3.844 -11.775 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.687 -4.392 -9.884 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.945 -5.878 -10.523 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.598 -5.431 -11.007 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.026 -2.423 -11.335 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.995 -3.445 -12.422 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.643 -2.486 -13.071 1.00 25.00 H new ATOM 553 N TYR B 16 3.714 -6.454 -15.955 1.00 25.00 N ATOM 554 CA TYR B 16 4.271 -7.165 -17.078 1.00 25.00 C ATOM 555 C TYR B 16 3.982 -6.489 -18.416 1.00 25.00 C ATOM 556 O TYR B 16 4.835 -6.362 -19.238 1.00 25.00 O ATOM 557 CB TYR B 16 3.749 -8.603 -17.049 1.00 25.00 C ATOM 558 CG TYR B 16 4.401 -9.517 -18.072 1.00 25.00 C ATOM 559 CD1 TYR B 16 5.722 -10.001 -17.859 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.740 -9.909 -19.223 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.354 -10.926 -18.806 1.00 25.00 C ATOM 562 CE2 TYR B 16 4.394 -10.752 -20.184 1.00 25.00 C ATOM 563 CZ TYR B 16 5.687 -11.265 -19.932 1.00 25.00 C ATOM 564 OH TYR B 16 6.239 -12.086 -20.876 1.00 25.00 O ATOM 0 H TYR B 16 3.022 -6.981 -15.423 1.00 25.00 H new ATOM 0 HA TYR B 16 5.357 -7.161 -16.985 1.00 25.00 H new ATOM 0 HB2 TYR B 16 3.909 -9.017 -16.053 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.673 -8.592 -17.221 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.269 -9.682 -16.984 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.727 -9.579 -19.399 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.336 -11.329 -18.607 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.893 -10.997 -21.109 1.00 25.00 H new ATOM 0 HH TYR B 16 7.143 -11.776 -21.091 1.00 25.00 H new ATOM 574 N LEU B 17 2.758 -5.991 -18.598 1.00 25.00 N ATOM 575 CA LEU B 17 2.432 -5.337 -19.858 1.00 25.00 C ATOM 576 C LEU B 17 3.122 -3.963 -20.018 1.00 25.00 C ATOM 577 O LEU B 17 3.465 -3.567 -21.125 1.00 25.00 O ATOM 578 CB LEU B 17 0.905 -5.165 -19.975 1.00 25.00 C ATOM 579 CG LEU B 17 0.139 -6.504 -20.076 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.363 -6.219 -20.061 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.533 -7.265 -21.321 1.00 25.00 C ATOM 0 H LEU B 17 2.002 -6.026 -17.914 1.00 25.00 H new ATOM 0 HA LEU B 17 2.805 -5.979 -20.656 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.542 -4.613 -19.108 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.682 -4.561 -20.854 1.00 25.00 H new ATOM 0 HG LEU B 17 0.397 -7.130 -19.222 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.912 -7.158 -20.132 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.628 -5.713 -19.133 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.621 -5.583 -20.908 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -0.022 -8.202 -21.365 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.303 -6.665 -22.202 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.602 -7.477 -21.295 1.00 25.00 H new ATOM 593 N VAL B 18 3.336 -3.211 -18.952 1.00 25.00 N ATOM 594 CA VAL B 18 3.995 -1.897 -19.102 1.00 25.00 C ATOM 595 C VAL B 18 5.490 -2.058 -19.315 1.00 25.00 C ATOM 596 O VAL B 18 6.115 -1.246 -19.996 1.00 25.00 O ATOM 597 CB VAL B 18 3.719 -0.868 -17.928 1.00 25.00 C ATOM 598 CG1 VAL B 18 2.210 -0.690 -17.740 1.00 25.00 C ATOM 599 CG2 VAL B 18 4.370 -1.294 -16.601 1.00 25.00 C ATOM 0 H VAL B 18 3.078 -3.463 -17.998 1.00 25.00 H new ATOM 0 HA VAL B 18 3.535 -1.460 -19.988 1.00 25.00 H new ATOM 0 HB VAL B 18 4.174 0.080 -18.215 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.025 0.018 -16.932 1.00 25.00 H new ATOM 0 HG12 VAL B 18 1.771 -0.311 -18.663 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.759 -1.650 -17.491 1.00 25.00 H new ATOM 0 HG21 VAL B 18 4.149 -0.553 -15.833 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.974 -2.263 -16.296 1.00 25.00 H new ATOM 0 HG23 VAL B 18 5.449 -1.369 -16.733 1.00 25.00 H new ATOM 609 N CYS B 19 6.100 -3.094 -18.714 1.00 25.00 N ATOM 610 CA CYS B 19 7.539 -3.284 -18.908 1.00 25.00 C ATOM 611 C CYS B 19 7.810 -3.958 -20.259 1.00 25.00 C ATOM 612 O CYS B 19 8.793 -3.639 -20.922 1.00 25.00 O ATOM 613 CB CYS B 19 8.087 -4.171 -17.809 1.00 25.00 C ATOM 614 SG CYS B 19 9.087 -3.296 -16.568 1.00 25.00 S ATOM 0 H CYS B 19 5.641 -3.782 -18.117 1.00 25.00 H new ATOM 0 HA CYS B 19 8.023 -2.308 -18.883 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.254 -4.663 -17.306 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.695 -4.955 -18.261 1.00 25.00 H new ATOM 619 N GLY B 20 6.970 -4.916 -20.596 1.00 25.00 N ATOM 620 CA GLY B 20 7.156 -5.709 -21.808 1.00 25.00 C ATOM 621 C GLY B 20 7.363 -7.181 -21.497 1.00 25.00 C ATOM 622 O GLY B 20 7.391 -7.621 -20.330 1.00 25.00 O ATOM 0 H GLY B 20 6.147 -5.170 -20.049 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.286 -5.594 -22.454 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.016 -5.331 -22.361 1.00 25.00 H new ATOM 626 N GLU B 21 7.510 -7.971 -22.571 1.00 25.00 N ATOM 627 CA GLU B 21 7.602 -9.417 -22.450 1.00 25.00 C ATOM 628 C GLU B 21 8.920 -9.796 -21.773 1.00 25.00 C ATOM 629 O GLU B 21 9.076 -10.941 -21.337 1.00 25.00 O ATOM 630 CB GLU B 21 7.465 -10.078 -23.839 1.00 25.00 C ATOM 631 CG GLU B 21 6.093 -9.871 -24.500 1.00 25.00 C ATOM 632 CD GLU B 21 5.986 -10.527 -25.876 1.00 25.00 C ATOM 633 OE1 GLU B 21 6.388 -10.026 -26.885 1.00 25.00 O ATOM 634 OE2 GLU B 21 5.432 -11.688 -25.851 1.00 25.00 O ATOM 0 H GLU B 21 7.567 -7.624 -23.529 1.00 25.00 H new ATOM 0 HA GLU B 21 6.785 -9.784 -21.829 1.00 25.00 H new ATOM 0 HB2 GLU B 21 8.237 -9.679 -24.497 1.00 25.00 H new ATOM 0 HB3 GLU B 21 7.651 -11.147 -23.741 1.00 25.00 H new ATOM 0 HG2 GLU B 21 5.318 -10.276 -23.849 1.00 25.00 H new ATOM 0 HG3 GLU B 21 5.901 -8.803 -24.597 1.00 25.00 H new ATOM 642 N ARG B 22 9.827 -8.830 -21.676 1.00 25.00 N ATOM 643 CA ARG B 22 11.124 -9.064 -21.053 1.00 25.00 C ATOM 644 C ARG B 22 10.960 -9.196 -19.536 1.00 25.00 C ATOM 645 O ARG B 22 11.889 -9.596 -18.864 1.00 25.00 O ATOM 646 CB ARG B 22 12.114 -7.936 -21.421 1.00 25.00 C ATOM 647 CG ARG B 22 11.748 -6.531 -21.017 1.00 25.00 C ATOM 648 CD ARG B 22 12.921 -5.894 -20.331 1.00 25.00 C ATOM 649 NE ARG B 22 12.908 -4.441 -20.521 1.00 25.00 N ATOM 650 CZ ARG B 22 13.925 -3.620 -20.282 1.00 25.00 C ATOM 651 NH1 ARG B 22 15.035 -4.074 -19.751 1.00 25.00 N ATOM 652 NH2 ARG B 22 13.834 -2.352 -20.620 1.00 25.00 N ATOM 0 H ARG B 22 9.688 -7.880 -22.020 1.00 25.00 H new ATOM 0 HA ARG B 22 11.538 -9.999 -21.431 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.078 -8.175 -20.972 1.00 25.00 H new ATOM 0 HB3 ARG B 22 12.253 -7.950 -22.502 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.465 -5.950 -21.894 1.00 25.00 H new ATOM 0 HG3 ARG B 22 10.885 -6.544 -20.351 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.896 -6.126 -19.266 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.848 -6.309 -20.726 1.00 25.00 H new ATOM 0 HE ARG B 22 12.044 -4.024 -20.867 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.122 -5.063 -19.519 1.00 25.00 H new ATOM 0 HH12 ARG B 22 15.811 -3.438 -19.570 1.00 25.00 H new ATOM 0 HH21 ARG B 22 12.985 -2.002 -21.064 1.00 25.00 H new ATOM 0 HH22 ARG B 22 14.613 -1.719 -20.438 1.00 25.00 H new ATOM 666 N GLY B 23 9.798 -8.831 -19.010 1.00 25.00 N ATOM 667 CA GLY B 23 9.548 -8.922 -17.585 1.00 25.00 C ATOM 668 C GLY B 23 9.958 -7.663 -16.833 1.00 25.00 C ATOM 669 O GLY B 23 10.491 -6.719 -17.350 1.00 25.00 O ATOM 0 H GLY B 23 9.015 -8.469 -19.554 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.487 -9.110 -17.418 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.091 -9.775 -17.179 1.00 25.00 H new ATOM 673 N PHE B 24 9.622 -7.670 -15.543 1.00 25.00 N ATOM 674 CA PHE B 24 9.892 -6.592 -14.584 1.00 25.00 C ATOM 675 C PHE B 24 10.704 -7.087 -13.376 1.00 25.00 C ATOM 676 O PHE B 24 10.949 -8.263 -13.274 1.00 25.00 O ATOM 677 CB PHE B 24 8.544 -5.972 -14.136 1.00 25.00 C ATOM 678 CG PHE B 24 7.601 -6.943 -13.409 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.721 -7.169 -12.018 1.00 25.00 C ATOM 680 CD2 PHE B 24 6.555 -7.578 -14.107 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.825 -8.030 -11.367 1.00 25.00 C ATOM 682 CE2 PHE B 24 5.678 -8.459 -13.463 1.00 25.00 C ATOM 683 CZ PHE B 24 5.799 -8.665 -12.074 1.00 25.00 C ATOM 0 H PHE B 24 9.134 -8.458 -15.117 1.00 25.00 H new ATOM 0 HA PHE B 24 10.501 -5.831 -15.072 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.749 -5.126 -13.480 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.031 -5.578 -15.013 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.503 -6.679 -11.457 1.00 25.00 H new ATOM 0 HD2 PHE B 24 6.427 -7.381 -15.161 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.929 -8.205 -10.306 1.00 25.00 H new ATOM 0 HE2 PHE B 24 4.915 -8.976 -14.026 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.103 -9.310 -11.558 1.00 25.00 H new