USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 23 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-3.1!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.24! C(o=-1.2!,f=-6.2!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 THR OG1 : rot 180:sc= 0 USER MOD Single : B 15 ASN : amide:sc= 0.15 K(o=0.15,f=-4.6!) USER MOD Single : B 16 THR OG1 : rot 180:sc= 0 USER MOD Single : B 20 GLN : amide:sc= -0.0215 K(o=-0.022,f=-1.1) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-1.5) USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 13 17.520 -2.833 -18.759 1.00 0.00 N ATOM 16 CA ALA A 13 17.355 -1.680 -17.889 1.00 0.00 C ATOM 17 C ALA A 13 18.732 -1.145 -17.492 1.00 0.00 C ATOM 18 O ALA A 13 19.125 -1.231 -16.329 1.00 0.00 O ATOM 19 CB ALA A 13 16.511 -2.073 -16.675 1.00 0.00 C ATOM 0 HA ALA A 13 16.827 -0.880 -18.408 1.00 0.00 H new ATOM 0 HB1 ALA A 13 16.387 -1.209 -16.023 1.00 0.00 H new ATOM 0 HB2 ALA A 13 15.533 -2.419 -17.009 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.011 -2.872 -16.128 1.00 0.00 H new ATOM 25 N LEU A 14 19.429 -0.606 -18.481 1.00 0.00 N ATOM 26 CA LEU A 14 20.755 -0.056 -18.250 1.00 0.00 C ATOM 27 C LEU A 14 20.806 1.380 -18.773 1.00 0.00 C ATOM 28 O LEU A 14 19.915 1.811 -19.504 1.00 0.00 O ATOM 29 CB LEU A 14 21.825 -0.968 -18.853 1.00 0.00 C ATOM 30 CG LEU A 14 22.671 -1.762 -17.854 1.00 0.00 C ATOM 31 CD1 LEU A 14 23.461 -0.824 -16.939 1.00 0.00 C ATOM 32 CD2 LEU A 14 21.805 -2.743 -17.061 1.00 0.00 C ATOM 0 H LEU A 14 19.101 -0.538 -19.444 1.00 0.00 H new ATOM 0 HA LEU A 14 20.969 -0.014 -17.182 1.00 0.00 H new ATOM 0 HB2 LEU A 14 21.336 -1.673 -19.526 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.493 -0.358 -19.461 1.00 0.00 H new ATOM 0 HG LEU A 14 23.397 -2.353 -18.413 1.00 0.00 H new ATOM 0 HD11 LEU A 14 24.054 -1.413 -16.239 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.123 -0.201 -17.541 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.770 -0.189 -16.385 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.430 -3.294 -16.359 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.041 -2.192 -16.512 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.326 -3.442 -17.747 1.00 0.00 H new ATOM 43 N ASN A 15 21.857 2.083 -18.378 1.00 0.00 N ATOM 44 CA ASN A 15 22.036 3.463 -18.799 1.00 0.00 C ATOM 45 C ASN A 15 23.119 3.527 -19.876 1.00 0.00 C ATOM 46 O ASN A 15 24.308 3.434 -19.574 1.00 0.00 O ATOM 47 CB ASN A 15 22.481 4.342 -17.628 1.00 0.00 C ATOM 48 CG ASN A 15 22.779 5.768 -18.096 1.00 0.00 C ATOM 49 OD1 ASN A 15 22.782 6.073 -19.277 1.00 0.00 O ATOM 50 ND2 ASN A 15 23.028 6.621 -17.106 1.00 0.00 N ATOM 0 H ASN A 15 22.594 1.723 -17.771 1.00 0.00 H new ATOM 0 HA ASN A 15 21.082 3.826 -19.181 1.00 0.00 H new ATOM 0 HB2 ASN A 15 21.702 4.361 -16.866 1.00 0.00 H new ATOM 0 HB3 ASN A 15 23.370 3.914 -17.165 1.00 0.00 H new ATOM 0 HD21 ASN A 15 23.238 7.597 -17.315 1.00 0.00 H new ATOM 0 HD22 ASN A 15 23.009 6.299 -16.138 1.00 0.00 H new ATOM 56 N THR A 16 22.670 3.684 -21.114 1.00 0.00 N ATOM 57 CA THR A 16 23.587 3.761 -22.238 1.00 0.00 C ATOM 58 C THR A 16 23.148 4.859 -23.209 1.00 0.00 C ATOM 59 O THR A 16 21.987 4.908 -23.613 1.00 0.00 O ATOM 60 CB THR A 16 23.663 2.376 -22.882 1.00 0.00 C ATOM 61 OG1 THR A 16 24.854 1.808 -22.345 1.00 0.00 O ATOM 62 CG2 THR A 16 23.929 2.444 -24.387 1.00 0.00 C ATOM 0 H THR A 16 21.684 3.760 -21.362 1.00 0.00 H new ATOM 0 HA THR A 16 24.589 4.039 -21.913 1.00 0.00 H new ATOM 0 HB THR A 16 22.731 1.841 -22.702 1.00 0.00 H new ATOM 0 HG1 THR A 16 24.980 0.907 -22.709 1.00 0.00 H new ATOM 0 HG21 THR A 16 23.974 1.434 -24.795 1.00 0.00 H new ATOM 0 HG22 THR A 16 23.126 2.997 -24.874 1.00 0.00 H new ATOM 0 HG23 THR A 16 24.878 2.950 -24.566 1.00 0.00 H new ATOM 84 N ALA A 18 22.655 8.920 -24.583 1.00 0.00 N ATOM 85 CA ALA A 18 21.893 10.042 -24.060 1.00 0.00 C ATOM 86 C ALA A 18 20.608 9.523 -23.412 1.00 0.00 C ATOM 87 O ALA A 18 20.370 9.749 -22.227 1.00 0.00 O ATOM 88 CB ALA A 18 21.616 11.040 -25.187 1.00 0.00 C ATOM 0 HA ALA A 18 22.461 10.567 -23.291 1.00 0.00 H new ATOM 0 HB1 ALA A 18 21.045 11.882 -24.795 1.00 0.00 H new ATOM 0 HB2 ALA A 18 22.561 11.401 -25.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 21.045 10.549 -25.975 1.00 0.00 H new ATOM 94 N VAL A 19 19.813 8.834 -24.219 1.00 0.00 N ATOM 95 CA VAL A 19 18.559 8.280 -23.738 1.00 0.00 C ATOM 96 C VAL A 19 18.835 6.973 -22.994 1.00 0.00 C ATOM 97 O VAL A 19 19.812 6.284 -23.282 1.00 0.00 O ATOM 98 CB VAL A 19 17.582 8.108 -24.903 1.00 0.00 C ATOM 99 CG1 VAL A 19 17.226 9.461 -25.524 1.00 0.00 C ATOM 100 CG2 VAL A 19 18.148 7.154 -25.957 1.00 0.00 C ATOM 0 H VAL A 19 20.013 8.647 -25.202 1.00 0.00 H new ATOM 0 HA VAL A 19 18.087 8.963 -23.032 1.00 0.00 H new ATOM 0 HB VAL A 19 16.666 7.668 -24.510 1.00 0.00 H new ATOM 0 HG11 VAL A 19 16.530 9.311 -26.350 1.00 0.00 H new ATOM 0 HG12 VAL A 19 16.762 10.097 -24.770 1.00 0.00 H new ATOM 0 HG13 VAL A 19 18.132 9.940 -25.895 1.00 0.00 H new ATOM 0 HG21 VAL A 19 17.434 7.049 -26.774 1.00 0.00 H new ATOM 0 HG22 VAL A 19 19.086 7.554 -26.344 1.00 0.00 H new ATOM 0 HG23 VAL A 19 18.328 6.178 -25.505 1.00 0.00 H new ATOM 110 N GLN A 20 17.957 6.670 -22.048 1.00 0.00 N ATOM 111 CA GLN A 20 18.095 5.458 -21.260 1.00 0.00 C ATOM 112 C GLN A 20 16.892 4.540 -21.483 1.00 0.00 C ATOM 113 O GLN A 20 15.847 4.984 -21.957 1.00 0.00 O ATOM 114 CB GLN A 20 18.266 5.786 -19.774 1.00 0.00 C ATOM 115 CG GLN A 20 19.223 6.963 -19.580 1.00 0.00 C ATOM 116 CD GLN A 20 18.505 8.154 -18.940 1.00 0.00 C ATOM 117 OE1 GLN A 20 18.341 9.205 -19.536 1.00 0.00 O ATOM 118 NE2 GLN A 20 18.088 7.930 -17.697 1.00 0.00 N ATOM 0 H GLN A 20 17.148 7.244 -21.810 1.00 0.00 H new ATOM 0 HA GLN A 20 18.993 4.935 -21.589 1.00 0.00 H new ATOM 0 HB2 GLN A 20 17.297 6.025 -19.337 1.00 0.00 H new ATOM 0 HB3 GLN A 20 18.647 4.912 -19.246 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.059 6.657 -18.951 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.640 7.260 -20.542 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.259 7.026 -17.257 1.00 0.00 H new ATOM 0 HE22 GLN A 20 17.598 8.662 -17.184 1.00 0.00 H new ATOM 125 N LYS A 21 17.079 3.275 -21.133 1.00 0.00 N ATOM 126 CA LYS A 21 16.022 2.291 -21.289 1.00 0.00 C ATOM 127 C LYS A 21 15.687 1.688 -19.924 1.00 0.00 C ATOM 128 O LYS A 21 16.582 1.403 -19.129 1.00 0.00 O ATOM 129 CB LYS A 21 16.410 1.251 -22.342 1.00 0.00 C ATOM 130 CG LYS A 21 16.020 1.720 -23.746 1.00 0.00 C ATOM 131 CD LYS A 21 17.238 1.752 -24.671 1.00 0.00 C ATOM 132 CE LYS A 21 17.152 0.649 -25.728 1.00 0.00 C ATOM 133 NZ LYS A 21 16.548 1.171 -26.974 1.00 0.00 N ATOM 0 H LYS A 21 17.947 2.910 -20.742 1.00 0.00 H new ATOM 0 HA LYS A 21 15.113 2.764 -21.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 17.484 1.070 -22.301 1.00 0.00 H new ATOM 0 HB3 LYS A 21 15.918 0.304 -22.121 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.263 1.053 -24.159 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.574 2.713 -23.691 1.00 0.00 H new ATOM 0 HD2 LYS A 21 17.303 2.724 -25.159 1.00 0.00 H new ATOM 0 HD3 LYS A 21 18.148 1.628 -24.084 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.148 0.258 -25.936 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.556 -0.181 -25.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.497 0.410 -27.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.590 1.523 -26.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.132 1.948 -27.344 1.00 0.00 H new ATOM 142 N TRP A 22 14.394 1.509 -19.692 1.00 0.00 N ATOM 143 CA TRP A 22 13.930 0.944 -18.437 1.00 0.00 C ATOM 144 C TRP A 22 13.129 -0.320 -18.754 1.00 0.00 C ATOM 145 O TRP A 22 11.902 -0.322 -18.662 1.00 0.00 O ATOM 146 CB TRP A 22 13.128 1.974 -17.636 1.00 0.00 C ATOM 147 CG TRP A 22 13.953 3.173 -17.163 1.00 0.00 C ATOM 148 CD1 TRP A 22 13.767 4.467 -17.452 1.00 0.00 C ATOM 149 CD2 TRP A 22 15.110 3.134 -16.299 1.00 0.00 C ATOM 150 NE1 TRP A 22 14.714 5.264 -16.841 1.00 0.00 N ATOM 151 CE2 TRP A 22 15.557 4.427 -16.117 1.00 0.00 C ATOM 152 CE3 TRP A 22 15.756 2.043 -15.692 1.00 0.00 C ATOM 153 CZ2 TRP A 22 16.667 4.751 -15.329 1.00 0.00 C ATOM 154 CZ3 TRP A 22 16.864 2.382 -14.908 1.00 0.00 C ATOM 155 CH2 TRP A 22 17.327 3.679 -14.715 1.00 0.00 C ATOM 0 H TRP A 22 13.654 1.746 -20.353 1.00 0.00 H new ATOM 0 HA TRP A 22 14.773 0.672 -17.802 1.00 0.00 H new ATOM 0 HB2 TRP A 22 12.302 2.334 -18.250 1.00 0.00 H new ATOM 0 HB3 TRP A 22 12.689 1.482 -16.768 1.00 0.00 H new ATOM 0 HD1 TRP A 22 12.975 4.841 -18.084 1.00 0.00 H new ATOM 0 HE1 TRP A 22 14.783 6.279 -16.908 1.00 0.00 H new ATOM 0 HE3 TRP A 22 15.423 1.024 -15.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 16.997 5.771 -15.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 17.397 1.580 -14.418 1.00 0.00 H new ATOM 0 HH2 TRP A 22 18.192 3.859 -14.094 1.00 0.00 H new ATOM 165 N HIS A 23 13.856 -1.365 -19.121 1.00 0.00 N ATOM 166 CA HIS A 23 13.229 -2.633 -19.453 1.00 0.00 C ATOM 167 C HIS A 23 13.409 -3.614 -18.293 1.00 0.00 C ATOM 168 O HIS A 23 14.458 -4.242 -18.164 1.00 0.00 O ATOM 169 CB HIS A 23 13.769 -3.176 -20.778 1.00 0.00 C ATOM 170 CG HIS A 23 12.768 -3.992 -21.561 1.00 0.00 C ATOM 171 ND1 HIS A 23 13.088 -4.636 -22.744 1.00 0.00 N ATOM 172 CD2 HIS A 23 11.454 -4.261 -21.318 1.00 0.00 C ATOM 173 CE1 HIS A 23 12.006 -5.261 -23.185 1.00 0.00 C ATOM 174 NE2 HIS A 23 10.995 -5.028 -22.300 1.00 0.00 N ATOM 0 H HIS A 23 14.873 -1.360 -19.196 1.00 0.00 H new ATOM 0 HA HIS A 23 12.158 -2.487 -19.597 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.101 -2.340 -21.393 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.646 -3.791 -20.576 1.00 0.00 H new ATOM 0 HD2 HIS A 23 10.883 -3.910 -20.471 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.937 -5.851 -24.087 1.00 0.00 H new ATOM 0 HE2 HIS A 23 10.043 -5.384 -22.379 1.00 0.00 H new ATOM 181 N PHE A 24 12.368 -3.714 -17.479 1.00 0.00 N ATOM 182 CA PHE A 24 12.399 -4.608 -16.333 1.00 0.00 C ATOM 183 C PHE A 24 11.302 -5.669 -16.437 1.00 0.00 C ATOM 184 O PHE A 24 10.118 -5.358 -16.316 1.00 0.00 O ATOM 185 CB PHE A 24 12.147 -3.751 -15.090 1.00 0.00 C ATOM 186 CG PHE A 24 12.274 -4.516 -13.771 1.00 0.00 C ATOM 187 CD1 PHE A 24 13.498 -4.906 -13.327 1.00 0.00 C ATOM 188 CD2 PHE A 24 11.162 -4.806 -13.044 1.00 0.00 C ATOM 189 CE1 PHE A 24 13.615 -5.615 -12.102 1.00 0.00 C ATOM 190 CE2 PHE A 24 11.279 -5.515 -11.820 1.00 0.00 C ATOM 191 CZ PHE A 24 12.504 -5.905 -11.374 1.00 0.00 C ATOM 0 H PHE A 24 11.499 -3.192 -17.590 1.00 0.00 H new ATOM 0 HA PHE A 24 13.360 -5.120 -16.286 1.00 0.00 H new ATOM 0 HB2 PHE A 24 12.852 -2.920 -15.085 1.00 0.00 H new ATOM 0 HB3 PHE A 24 11.147 -3.321 -15.154 1.00 0.00 H new ATOM 0 HD1 PHE A 24 14.381 -4.677 -13.905 1.00 0.00 H new ATOM 0 HD2 PHE A 24 10.190 -4.497 -13.398 1.00 0.00 H new ATOM 0 HE1 PHE A 24 14.588 -5.924 -11.748 1.00 0.00 H new ATOM 0 HE2 PHE A 24 10.396 -5.745 -11.243 1.00 0.00 H new ATOM 0 HZ PHE A 24 12.594 -6.444 -10.443 1.00 0.00 H new ATOM 200 N VAL A 25 11.734 -6.902 -16.659 1.00 0.00 N ATOM 201 CA VAL A 25 10.805 -8.011 -16.781 1.00 0.00 C ATOM 202 C VAL A 25 11.156 -9.081 -15.746 1.00 0.00 C ATOM 203 O VAL A 25 12.122 -9.824 -15.919 1.00 0.00 O ATOM 204 CB VAL A 25 10.807 -8.542 -18.216 1.00 0.00 C ATOM 205 CG1 VAL A 25 10.083 -7.579 -19.158 1.00 0.00 C ATOM 206 CG2 VAL A 25 12.234 -8.812 -18.697 1.00 0.00 C ATOM 0 H VAL A 25 12.717 -7.157 -16.758 1.00 0.00 H new ATOM 0 HA VAL A 25 9.787 -7.680 -16.574 1.00 0.00 H new ATOM 0 HB VAL A 25 10.266 -9.488 -18.225 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.099 -7.980 -20.171 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.050 -7.459 -18.832 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.583 -6.611 -19.143 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.208 -9.189 -19.720 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.810 -7.887 -18.665 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.702 -9.553 -18.049 1.00 0.00 H new ATOM 216 N LEU A 26 10.353 -9.128 -14.693 1.00 0.00 N ATOM 217 CA LEU A 26 10.567 -10.096 -13.631 1.00 0.00 C ATOM 218 C LEU A 26 9.284 -10.901 -13.413 1.00 0.00 C ATOM 219 O LEU A 26 8.191 -10.338 -13.393 1.00 0.00 O ATOM 220 CB LEU A 26 11.078 -9.400 -12.367 1.00 0.00 C ATOM 221 CG LEU A 26 10.023 -8.685 -11.522 1.00 0.00 C ATOM 222 CD1 LEU A 26 9.246 -7.669 -12.360 1.00 0.00 C ATOM 223 CD2 LEU A 26 9.097 -9.691 -10.835 1.00 0.00 C ATOM 0 H LEU A 26 9.553 -8.511 -14.553 1.00 0.00 H new ATOM 0 HA LEU A 26 11.345 -10.806 -13.914 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.573 -10.143 -11.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.836 -8.673 -12.658 1.00 0.00 H new ATOM 0 HG LEU A 26 10.534 -8.129 -10.736 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.502 -7.175 -11.735 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.935 -6.926 -12.761 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.746 -8.182 -13.182 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.356 -9.156 -10.240 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.591 -10.294 -11.589 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.683 -10.341 -10.185 1.00 0.00 H new ATOM 248 N GLY A 28 6.461 -12.628 -14.466 1.00 0.00 N ATOM 249 CA GLY A 28 5.626 -12.741 -15.649 1.00 0.00 C ATOM 250 C GLY A 28 5.031 -11.384 -16.032 1.00 0.00 C ATOM 251 O GLY A 28 3.972 -11.321 -16.655 1.00 0.00 O ATOM 0 HA2 GLY A 28 6.216 -13.131 -16.479 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.823 -13.455 -15.465 1.00 0.00 H new ATOM 255 N TYR A 29 5.737 -10.333 -15.641 1.00 0.00 N ATOM 256 CA TYR A 29 5.290 -8.982 -15.935 1.00 0.00 C ATOM 257 C TYR A 29 6.092 -8.378 -17.089 1.00 0.00 C ATOM 258 O TYR A 29 7.201 -8.825 -17.379 1.00 0.00 O ATOM 259 CB TYR A 29 5.552 -8.166 -14.667 1.00 0.00 C ATOM 260 CG TYR A 29 4.476 -8.327 -13.590 1.00 0.00 C ATOM 261 CD1 TYR A 29 4.162 -9.583 -13.111 1.00 0.00 C ATOM 262 CD2 TYR A 29 3.819 -7.217 -13.100 1.00 0.00 C ATOM 263 CE1 TYR A 29 3.150 -9.735 -12.098 1.00 0.00 C ATOM 264 CE2 TYR A 29 2.807 -7.369 -12.087 1.00 0.00 C ATOM 265 CZ TYR A 29 2.523 -8.620 -11.636 1.00 0.00 C ATOM 266 OH TYR A 29 1.566 -8.763 -10.680 1.00 0.00 O ATOM 0 H TYR A 29 6.614 -10.390 -15.124 1.00 0.00 H new ATOM 0 HA TYR A 29 4.239 -8.980 -16.225 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.515 -8.460 -14.250 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.629 -7.112 -14.935 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.675 -10.452 -13.496 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.064 -6.235 -13.476 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.895 -10.712 -11.714 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.285 -6.509 -11.694 1.00 0.00 H new ATOM 0 HH TYR A 29 1.205 -7.883 -10.445 1.00 0.00 H new ATOM 275 N LYS A 30 5.501 -7.372 -17.716 1.00 0.00 N ATOM 276 CA LYS A 30 6.147 -6.703 -18.833 1.00 0.00 C ATOM 277 C LYS A 30 5.994 -5.189 -18.672 1.00 0.00 C ATOM 278 O LYS A 30 4.946 -4.629 -18.989 1.00 0.00 O ATOM 279 CB LYS A 30 5.609 -7.237 -20.161 1.00 0.00 C ATOM 280 CG LYS A 30 6.599 -8.213 -20.801 1.00 0.00 C ATOM 281 CD LYS A 30 7.558 -7.482 -21.744 1.00 0.00 C ATOM 282 CE LYS A 30 7.249 -7.816 -23.205 1.00 0.00 C ATOM 283 NZ LYS A 30 8.243 -7.184 -24.101 1.00 0.00 N ATOM 0 H LYS A 30 4.582 -7.004 -17.472 1.00 0.00 H new ATOM 0 HA LYS A 30 7.216 -6.918 -18.839 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.655 -7.737 -19.996 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.420 -6.407 -20.841 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.167 -8.723 -20.023 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.055 -8.979 -21.353 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.478 -6.406 -21.588 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.586 -7.762 -21.512 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.257 -8.897 -23.347 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.248 -7.469 -23.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.020 -7.420 -25.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.215 -6.152 -23.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.194 -7.535 -23.868 1.00 0.00 H new ATOM 292 N CYS A 31 7.056 -4.568 -18.179 1.00 0.00 N ATOM 293 CA CYS A 31 7.054 -3.130 -17.972 1.00 0.00 C ATOM 294 C CYS A 31 7.962 -2.492 -19.024 1.00 0.00 C ATOM 295 O CYS A 31 9.082 -2.950 -19.243 1.00 0.00 O ATOM 296 CB CYS A 31 7.481 -2.763 -16.550 1.00 0.00 C ATOM 297 SG CYS A 31 6.390 -1.559 -15.707 1.00 0.00 S ATOM 0 H CYS A 31 7.924 -5.035 -17.917 1.00 0.00 H new ATOM 0 HA CYS A 31 6.041 -2.745 -18.087 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.524 -3.673 -15.952 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.491 -2.355 -16.583 1.00 0.00 H new ATOM 301 N GLU A 32 7.445 -1.443 -19.648 1.00 0.00 N ATOM 302 CA GLU A 32 8.196 -0.737 -20.673 1.00 0.00 C ATOM 303 C GLU A 32 8.120 0.774 -20.439 1.00 0.00 C ATOM 304 O GLU A 32 7.077 1.387 -20.656 1.00 0.00 O ATOM 305 CB GLU A 32 7.693 -1.101 -22.070 1.00 0.00 C ATOM 306 CG GLU A 32 8.788 -0.892 -23.118 1.00 0.00 C ATOM 307 OE1 GLU A 32 9.301 -3.236 -22.982 1.00 0.00 O ATOM 308 OE2 GLU A 32 10.971 -1.798 -23.404 1.00 0.00 O ATOM 0 H GLU A 32 6.516 -1.065 -19.464 1.00 0.00 H new ATOM 0 HA GLU A 32 9.240 -1.044 -20.608 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.366 -2.141 -22.083 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.825 -0.490 -22.319 1.00 0.00 H new ATOM 314 N ILE A 33 9.240 1.329 -20.000 1.00 0.00 N ATOM 315 CA ILE A 33 9.314 2.756 -19.735 1.00 0.00 C ATOM 316 C ILE A 33 10.448 3.366 -20.562 1.00 0.00 C ATOM 317 O ILE A 33 11.611 3.308 -20.165 1.00 0.00 O ATOM 318 CB ILE A 33 9.441 3.016 -18.232 1.00 0.00 C ATOM 319 CG1 ILE A 33 8.268 2.398 -17.468 1.00 0.00 C ATOM 320 CG2 ILE A 33 9.587 4.512 -17.946 1.00 0.00 C ATOM 321 CD1 ILE A 33 8.609 2.224 -15.987 1.00 0.00 C ATOM 0 H ILE A 33 10.104 0.817 -19.821 1.00 0.00 H new ATOM 0 HA ILE A 33 8.392 3.249 -20.044 1.00 0.00 H new ATOM 0 HB ILE A 33 10.349 2.530 -17.876 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.388 3.033 -17.570 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.015 1.431 -17.903 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.675 4.670 -16.871 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.479 4.892 -18.443 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.710 5.041 -18.320 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.758 1.783 -15.467 1.00 0.00 H new ATOM 0 HD12 ILE A 33 9.475 1.569 -15.887 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.837 3.196 -15.550 1.00 0.00 H new ATOM 332 N LEU A 34 10.069 3.936 -21.697 1.00 0.00 N ATOM 333 CA LEU A 34 11.039 4.556 -22.583 1.00 0.00 C ATOM 334 C LEU A 34 10.917 6.077 -22.481 1.00 0.00 C ATOM 335 O LEU A 34 9.852 6.638 -22.735 1.00 0.00 O ATOM 336 CB LEU A 34 10.881 4.021 -24.007 1.00 0.00 C ATOM 337 CG LEU A 34 12.003 4.376 -24.986 1.00 0.00 C ATOM 338 CD1 LEU A 34 12.138 5.892 -25.139 1.00 0.00 C ATOM 339 CD2 LEU A 34 13.323 3.724 -24.567 1.00 0.00 C ATOM 0 H LEU A 34 9.104 3.981 -22.023 1.00 0.00 H new ATOM 0 HA LEU A 34 12.053 4.296 -22.280 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.798 2.935 -23.959 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.941 4.395 -24.412 1.00 0.00 H new ATOM 0 HG LEU A 34 11.741 3.975 -25.965 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.942 6.117 -25.840 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.202 6.304 -25.516 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.366 6.337 -24.170 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.103 3.992 -25.279 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.603 4.074 -23.573 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.204 2.641 -24.550 1.00 0.00 H new ATOM 350 N ALA A 35 12.023 6.704 -22.107 1.00 0.00 N ATOM 351 CA ALA A 35 12.055 8.150 -21.968 1.00 0.00 C ATOM 352 C ALA A 35 13.076 8.730 -22.948 1.00 0.00 C ATOM 353 O ALA A 35 12.714 9.467 -23.863 1.00 0.00 O ATOM 354 CB ALA A 35 12.367 8.516 -20.515 1.00 0.00 C ATOM 0 H ALA A 35 12.904 6.236 -21.896 1.00 0.00 H new ATOM 0 HA ALA A 35 11.084 8.581 -22.211 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.391 9.601 -20.410 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.596 8.105 -19.863 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.336 8.103 -20.236 1.00 0.00 H new ATOM 361 N THR B 12 -7.517 -0.187 -22.927 1.00 0.00 N ATOM 362 CA THR B 12 -8.757 -0.800 -22.483 1.00 0.00 C ATOM 363 C THR B 12 -8.497 -2.222 -21.978 1.00 0.00 C ATOM 364 O THR B 12 -7.644 -2.928 -22.514 1.00 0.00 O ATOM 365 CB THR B 12 -9.756 -0.739 -23.640 1.00 0.00 C ATOM 366 OG1 THR B 12 -10.963 -1.252 -23.084 1.00 0.00 O ATOM 367 CG2 THR B 12 -9.415 -1.722 -24.761 1.00 0.00 C ATOM 0 HA THR B 12 -9.185 -0.261 -21.638 1.00 0.00 H new ATOM 0 HB THR B 12 -9.784 0.274 -24.042 1.00 0.00 H new ATOM 0 HG1 THR B 12 -11.666 -1.247 -23.767 1.00 0.00 H new ATOM 0 HG21 THR B 12 -10.155 -1.638 -25.557 1.00 0.00 H new ATOM 0 HG22 THR B 12 -8.427 -1.491 -25.159 1.00 0.00 H new ATOM 0 HG23 THR B 12 -9.420 -2.738 -24.367 1.00 0.00 H new ATOM 375 N ALA B 13 -9.250 -2.599 -20.956 1.00 0.00 N ATOM 376 CA ALA B 13 -9.113 -3.923 -20.374 1.00 0.00 C ATOM 377 C ALA B 13 -10.310 -4.783 -20.784 1.00 0.00 C ATOM 378 O ALA B 13 -11.382 -4.684 -20.189 1.00 0.00 O ATOM 379 CB ALA B 13 -8.976 -3.802 -18.855 1.00 0.00 C ATOM 0 H ALA B 13 -9.957 -2.011 -20.516 1.00 0.00 H new ATOM 0 HA ALA B 13 -8.213 -4.413 -20.745 1.00 0.00 H new ATOM 0 HB1 ALA B 13 -8.873 -4.796 -18.419 1.00 0.00 H new ATOM 0 HB2 ALA B 13 -8.094 -3.207 -18.615 1.00 0.00 H new ATOM 0 HB3 ALA B 13 -9.863 -3.317 -18.447 1.00 0.00 H new ATOM 385 N LEU B 14 -10.086 -5.606 -21.797 1.00 0.00 N ATOM 386 CA LEU B 14 -11.133 -6.483 -22.294 1.00 0.00 C ATOM 387 C LEU B 14 -10.706 -7.940 -22.104 1.00 0.00 C ATOM 388 O LEU B 14 -9.567 -8.300 -22.396 1.00 0.00 O ATOM 389 CB LEU B 14 -11.486 -6.131 -23.740 1.00 0.00 C ATOM 390 CG LEU B 14 -12.892 -5.573 -23.971 1.00 0.00 C ATOM 391 CD1 LEU B 14 -13.946 -6.675 -23.848 1.00 0.00 C ATOM 392 CD2 LEU B 14 -13.178 -4.400 -23.033 1.00 0.00 C ATOM 0 H LEU B 14 -9.195 -5.684 -22.288 1.00 0.00 H new ATOM 0 HA LEU B 14 -12.050 -6.341 -21.722 1.00 0.00 H new ATOM 0 HB2 LEU B 14 -10.763 -5.400 -24.102 1.00 0.00 H new ATOM 0 HB3 LEU B 14 -11.367 -7.026 -24.350 1.00 0.00 H new ATOM 0 HG LEU B 14 -12.944 -5.190 -24.990 1.00 0.00 H new ATOM 0 HD11 LEU B 14 -14.936 -6.252 -24.017 1.00 0.00 H new ATOM 0 HD12 LEU B 14 -13.751 -7.449 -24.590 1.00 0.00 H new ATOM 0 HD13 LEU B 14 -13.903 -7.110 -22.850 1.00 0.00 H new ATOM 0 HD21 LEU B 14 -14.184 -4.023 -23.218 1.00 0.00 H new ATOM 0 HD22 LEU B 14 -13.101 -4.734 -21.998 1.00 0.00 H new ATOM 0 HD23 LEU B 14 -12.454 -3.606 -23.212 1.00 0.00 H new ATOM 403 N ASN B 15 -11.644 -8.738 -21.613 1.00 0.00 N ATOM 404 CA ASN B 15 -11.378 -10.148 -21.379 1.00 0.00 C ATOM 405 C ASN B 15 -12.005 -10.973 -22.504 1.00 0.00 C ATOM 406 O ASN B 15 -13.188 -10.822 -22.806 1.00 0.00 O ATOM 407 CB ASN B 15 -11.991 -10.612 -20.057 1.00 0.00 C ATOM 408 CG ASN B 15 -13.504 -10.385 -20.043 1.00 0.00 C ATOM 409 OD1 ASN B 15 -13.998 -9.301 -20.306 1.00 0.00 O ATOM 410 ND2 ASN B 15 -14.209 -11.466 -19.722 1.00 0.00 N ATOM 0 H ASN B 15 -12.588 -8.436 -21.371 1.00 0.00 H new ATOM 0 HA ASN B 15 -10.297 -10.286 -21.344 1.00 0.00 H new ATOM 0 HB2 ASN B 15 -11.777 -11.670 -19.905 1.00 0.00 H new ATOM 0 HB3 ASN B 15 -11.531 -10.072 -19.230 1.00 0.00 H new ATOM 0 HD21 ASN B 15 -15.227 -11.418 -19.685 1.00 0.00 H new ATOM 0 HD22 ASN B 15 -13.732 -12.343 -19.513 1.00 0.00 H new ATOM 416 N THR B 16 -11.184 -11.829 -23.095 1.00 0.00 N ATOM 417 CA THR B 16 -11.643 -12.678 -24.182 1.00 0.00 C ATOM 418 C THR B 16 -11.539 -14.153 -23.784 1.00 0.00 C ATOM 419 O THR B 16 -10.506 -14.785 -23.993 1.00 0.00 O ATOM 420 CB THR B 16 -10.832 -12.328 -25.431 1.00 0.00 C ATOM 421 OG1 THR B 16 -11.311 -13.235 -26.421 1.00 0.00 O ATOM 422 CG2 THR B 16 -9.351 -12.681 -25.287 1.00 0.00 C ATOM 0 H THR B 16 -10.204 -11.953 -22.842 1.00 0.00 H new ATOM 0 HA THR B 16 -12.696 -12.505 -24.402 1.00 0.00 H new ATOM 0 HB THR B 16 -10.931 -11.263 -25.641 1.00 0.00 H new ATOM 0 HG1 THR B 16 -10.839 -13.077 -27.265 1.00 0.00 H new ATOM 0 HG21 THR B 16 -8.822 -12.412 -26.201 1.00 0.00 H new ATOM 0 HG22 THR B 16 -8.926 -12.132 -24.447 1.00 0.00 H new ATOM 0 HG23 THR B 16 -9.248 -13.752 -25.110 1.00 0.00 H new ATOM 444 N ALA B 18 -10.852 -17.069 -21.608 1.00 0.00 N ATOM 445 CA ALA B 18 -9.997 -17.354 -20.467 1.00 0.00 C ATOM 446 C ALA B 18 -8.702 -16.547 -20.592 1.00 0.00 C ATOM 447 O ALA B 18 -7.667 -16.943 -20.060 1.00 0.00 O ATOM 448 CB ALA B 18 -9.740 -18.860 -20.386 1.00 0.00 C ATOM 0 HA ALA B 18 -10.483 -17.056 -19.538 1.00 0.00 H new ATOM 0 HB1 ALA B 18 -9.099 -19.074 -19.531 1.00 0.00 H new ATOM 0 HB2 ALA B 18 -10.688 -19.385 -20.270 1.00 0.00 H new ATOM 0 HB3 ALA B 18 -9.250 -19.195 -21.300 1.00 0.00 H new ATOM 454 N VAL B 19 -8.804 -15.430 -21.298 1.00 0.00 N ATOM 455 CA VAL B 19 -7.655 -14.565 -21.498 1.00 0.00 C ATOM 456 C VAL B 19 -7.925 -13.206 -20.849 1.00 0.00 C ATOM 457 O VAL B 19 -8.908 -12.543 -21.176 1.00 0.00 O ATOM 458 CB VAL B 19 -7.332 -14.461 -22.990 1.00 0.00 C ATOM 459 CG1 VAL B 19 -6.246 -13.413 -23.244 1.00 0.00 C ATOM 460 CG2 VAL B 19 -6.926 -15.822 -23.559 1.00 0.00 C ATOM 0 H VAL B 19 -9.665 -15.105 -21.738 1.00 0.00 H new ATOM 0 HA VAL B 19 -6.772 -14.985 -21.016 1.00 0.00 H new ATOM 0 HB VAL B 19 -8.236 -14.138 -23.507 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -6.035 -13.359 -24.312 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -6.590 -12.440 -22.892 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -5.338 -13.692 -22.709 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -6.702 -15.720 -24.621 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -6.043 -16.187 -23.035 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -7.744 -16.530 -23.427 1.00 0.00 H new ATOM 470 N GLN B 20 -7.037 -12.833 -19.940 1.00 0.00 N ATOM 471 CA GLN B 20 -7.167 -11.565 -19.242 1.00 0.00 C ATOM 472 C GLN B 20 -6.004 -10.639 -19.602 1.00 0.00 C ATOM 473 O GLN B 20 -4.842 -10.995 -19.415 1.00 0.00 O ATOM 474 CB GLN B 20 -7.250 -11.779 -17.729 1.00 0.00 C ATOM 475 CG GLN B 20 -6.164 -12.745 -17.251 1.00 0.00 C ATOM 476 CD GLN B 20 -6.733 -14.149 -17.042 1.00 0.00 C ATOM 477 OE1 GLN B 20 -6.701 -14.997 -17.919 1.00 0.00 O ATOM 478 NE2 GLN B 20 -7.254 -14.347 -15.835 1.00 0.00 N ATOM 0 H GLN B 20 -6.224 -13.387 -19.670 1.00 0.00 H new ATOM 0 HA GLN B 20 -8.095 -11.090 -19.560 1.00 0.00 H new ATOM 0 HB2 GLN B 20 -7.142 -10.823 -17.217 1.00 0.00 H new ATOM 0 HB3 GLN B 20 -8.232 -12.172 -17.467 1.00 0.00 H new ATOM 0 HG2 GLN B 20 -5.357 -12.781 -17.982 1.00 0.00 H new ATOM 0 HG3 GLN B 20 -5.733 -12.381 -16.318 1.00 0.00 H new ATOM 0 HE21 GLN B 20 -7.248 -13.594 -15.147 1.00 0.00 H new ATOM 0 HE22 GLN B 20 -7.659 -15.252 -15.597 1.00 0.00 H new ATOM 485 N LYS B 21 -6.358 -9.468 -20.112 1.00 0.00 N ATOM 486 CA LYS B 21 -5.358 -8.487 -20.499 1.00 0.00 C ATOM 487 C LYS B 21 -5.652 -7.160 -19.797 1.00 0.00 C ATOM 488 O LYS B 21 -6.716 -6.574 -19.990 1.00 0.00 O ATOM 489 CB LYS B 21 -5.282 -8.373 -22.023 1.00 0.00 C ATOM 490 CG LYS B 21 -4.223 -9.321 -22.592 1.00 0.00 C ATOM 491 CD LYS B 21 -3.736 -8.839 -23.960 1.00 0.00 C ATOM 492 CE LYS B 21 -2.244 -9.130 -24.143 1.00 0.00 C ATOM 493 NZ LYS B 21 -2.046 -10.247 -25.093 1.00 0.00 N ATOM 0 H LYS B 21 -7.323 -9.177 -20.266 1.00 0.00 H new ATOM 0 HA LYS B 21 -4.367 -8.806 -20.176 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -6.254 -8.605 -22.458 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -5.045 -7.347 -22.303 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -3.380 -9.386 -21.904 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -4.639 -10.325 -22.683 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -4.306 -9.332 -24.748 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -3.916 -7.769 -24.058 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -1.736 -8.238 -24.510 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -1.795 -9.379 -23.181 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -1.029 -10.431 -25.205 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -2.514 -11.101 -24.727 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -2.456 -9.995 -26.015 1.00 0.00 H new ATOM 502 N TRP B 22 -4.690 -6.725 -18.996 1.00 0.00 N ATOM 503 CA TRP B 22 -4.833 -5.478 -18.264 1.00 0.00 C ATOM 504 C TRP B 22 -3.733 -4.525 -18.736 1.00 0.00 C ATOM 505 O TRP B 22 -2.549 -4.845 -18.648 1.00 0.00 O ATOM 506 CB TRP B 22 -4.805 -5.722 -16.754 1.00 0.00 C ATOM 507 CG TRP B 22 -5.579 -6.966 -16.310 1.00 0.00 C ATOM 508 CD1 TRP B 22 -5.093 -8.179 -16.017 1.00 0.00 C ATOM 509 CD2 TRP B 22 -7.006 -7.067 -16.120 1.00 0.00 C ATOM 510 NE1 TRP B 22 -6.098 -9.052 -15.653 1.00 0.00 N ATOM 511 CE2 TRP B 22 -7.298 -8.355 -15.718 1.00 0.00 C ATOM 512 CE3 TRP B 22 -8.017 -6.104 -16.284 1.00 0.00 C ATOM 513 CZ2 TRP B 22 -8.598 -8.796 -15.445 1.00 0.00 C ATOM 514 CZ3 TRP B 22 -9.311 -6.561 -16.006 1.00 0.00 C ATOM 515 CH2 TRP B 22 -9.622 -7.853 -15.600 1.00 0.00 C ATOM 0 H TRP B 22 -3.809 -7.214 -18.838 1.00 0.00 H new ATOM 0 HA TRP B 22 -5.801 -5.020 -18.467 1.00 0.00 H new ATOM 0 HB2 TRP B 22 -3.768 -5.817 -16.431 1.00 0.00 H new ATOM 0 HB3 TRP B 22 -5.218 -4.850 -16.248 1.00 0.00 H new ATOM 0 HD1 TRP B 22 -4.046 -8.441 -16.060 1.00 0.00 H new ATOM 0 HE1 TRP B 22 -5.981 -10.029 -15.385 1.00 0.00 H new ATOM 0 HE3 TRP B 22 -7.812 -5.092 -16.599 1.00 0.00 H new ATOM 0 HZ2 TRP B 22 -8.801 -9.809 -15.132 1.00 0.00 H new ATOM 0 HZ3 TRP B 22 -10.125 -5.860 -16.115 1.00 0.00 H new ATOM 0 HH2 TRP B 22 -10.648 -8.129 -15.405 1.00 0.00 H new ATOM 525 N HIS B 23 -4.163 -3.371 -19.226 1.00 0.00 N ATOM 526 CA HIS B 23 -3.231 -2.370 -19.712 1.00 0.00 C ATOM 527 C HIS B 23 -3.328 -1.114 -18.843 1.00 0.00 C ATOM 528 O HIS B 23 -4.399 -0.521 -18.720 1.00 0.00 O ATOM 529 CB HIS B 23 -3.464 -2.083 -21.196 1.00 0.00 C ATOM 530 CG HIS B 23 -2.297 -2.445 -22.083 1.00 0.00 C ATOM 531 ND1 HIS B 23 -2.071 -3.733 -22.536 1.00 0.00 N ATOM 532 CD2 HIS B 23 -1.295 -1.675 -22.596 1.00 0.00 C ATOM 533 CE1 HIS B 23 -0.978 -3.726 -23.286 1.00 0.00 C ATOM 534 NE2 HIS B 23 -0.498 -2.450 -23.321 1.00 0.00 N ATOM 0 H HIS B 23 -5.146 -3.108 -19.296 1.00 0.00 H new ATOM 0 HA HIS B 23 -2.212 -2.749 -19.632 1.00 0.00 H new ATOM 0 HB2 HIS B 23 -4.344 -2.634 -21.528 1.00 0.00 H new ATOM 0 HB3 HIS B 23 -3.686 -1.023 -21.320 1.00 0.00 H new ATOM 0 HD2 HIS B 23 -1.171 -0.614 -22.439 1.00 0.00 H new ATOM 0 HE1 HIS B 23 -0.544 -4.581 -23.782 1.00 0.00 H new ATOM 0 HE2 HIS B 23 0.336 -2.142 -23.822 1.00 0.00 H new ATOM 541 N PHE B 24 -2.195 -0.745 -18.262 1.00 0.00 N ATOM 542 CA PHE B 24 -2.140 0.429 -17.409 1.00 0.00 C ATOM 543 C PHE B 24 -1.111 1.436 -17.928 1.00 0.00 C ATOM 544 O PHE B 24 0.081 1.310 -17.650 1.00 0.00 O ATOM 545 CB PHE B 24 -1.713 -0.048 -16.019 1.00 0.00 C ATOM 546 CG PHE B 24 -1.774 1.037 -14.943 1.00 0.00 C ATOM 547 CD1 PHE B 24 -2.878 1.825 -14.832 1.00 0.00 C ATOM 548 CD2 PHE B 24 -0.724 1.216 -14.096 1.00 0.00 C ATOM 549 CE1 PHE B 24 -2.935 2.831 -13.833 1.00 0.00 C ATOM 550 CE2 PHE B 24 -0.781 2.223 -13.097 1.00 0.00 C ATOM 551 CZ PHE B 24 -1.885 3.010 -12.987 1.00 0.00 C ATOM 0 H PHE B 24 -1.309 -1.239 -18.366 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.112 0.921 -17.390 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.352 -0.879 -15.719 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.695 -0.433 -16.075 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.711 1.685 -15.505 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.153 0.592 -14.184 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.812 3.455 -13.744 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.052 2.364 -12.424 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.928 3.777 -12.228 1.00 0.00 H new ATOM 560 N VAL B 25 -1.610 2.412 -18.672 1.00 0.00 N ATOM 561 CA VAL B 25 -0.750 3.440 -19.233 1.00 0.00 C ATOM 562 C VAL B 25 -0.923 4.734 -18.436 1.00 0.00 C ATOM 563 O VAL B 25 -2.046 5.159 -18.171 1.00 0.00 O ATOM 564 CB VAL B 25 -1.043 3.612 -20.724 1.00 0.00 C ATOM 565 CG1 VAL B 25 0.006 4.505 -21.390 1.00 0.00 C ATOM 566 CG2 VAL B 25 -1.133 2.256 -21.425 1.00 0.00 C ATOM 0 H VAL B 25 -2.599 2.513 -18.899 1.00 0.00 H new ATOM 0 HA VAL B 25 0.297 3.147 -19.154 1.00 0.00 H new ATOM 0 HB VAL B 25 -2.011 4.104 -20.820 1.00 0.00 H new ATOM 0 HG11 VAL B 25 -0.226 4.611 -22.450 1.00 0.00 H new ATOM 0 HG12 VAL B 25 0.000 5.487 -20.918 1.00 0.00 H new ATOM 0 HG13 VAL B 25 0.992 4.054 -21.278 1.00 0.00 H new ATOM 0 HG21 VAL B 25 -1.342 2.407 -22.484 1.00 0.00 H new ATOM 0 HG22 VAL B 25 -0.187 1.726 -21.314 1.00 0.00 H new ATOM 0 HG23 VAL B 25 -1.934 1.667 -20.977 1.00 0.00 H new ATOM 576 N LEU B 26 0.207 5.325 -18.075 1.00 0.00 N ATOM 577 CA LEU B 26 0.195 6.563 -17.314 1.00 0.00 C ATOM 578 C LEU B 26 1.020 7.619 -18.052 1.00 0.00 C ATOM 579 O LEU B 26 2.142 7.926 -17.652 1.00 0.00 O ATOM 580 CB LEU B 26 0.659 6.313 -15.878 1.00 0.00 C ATOM 581 CG LEU B 26 -0.436 5.950 -14.872 1.00 0.00 C ATOM 582 CD1 LEU B 26 0.169 5.452 -13.559 1.00 0.00 C ATOM 583 CD2 LEU B 26 -1.391 7.124 -14.655 1.00 0.00 C ATOM 0 H LEU B 26 1.137 4.969 -18.296 1.00 0.00 H new ATOM 0 HA LEU B 26 -0.820 6.951 -17.234 1.00 0.00 H new ATOM 0 HB2 LEU B 26 1.395 5.509 -15.890 1.00 0.00 H new ATOM 0 HB3 LEU B 26 1.170 7.207 -15.522 1.00 0.00 H new ATOM 0 HG LEU B 26 -1.023 5.130 -15.286 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -0.631 5.201 -12.862 1.00 0.00 H new ATOM 0 HD12 LEU B 26 0.775 4.566 -13.750 1.00 0.00 H new ATOM 0 HD13 LEU B 26 0.795 6.233 -13.127 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -2.159 6.840 -13.936 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -0.835 7.980 -14.272 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -1.861 7.391 -15.602 1.00 0.00 H new ATOM 608 N GLY B 28 3.398 8.604 -20.293 1.00 0.00 N ATOM 609 CA GLY B 28 4.537 8.054 -21.009 1.00 0.00 C ATOM 610 C GLY B 28 4.827 6.621 -20.560 1.00 0.00 C ATOM 611 O GLY B 28 5.282 5.799 -21.353 1.00 0.00 O ATOM 0 HA2 GLY B 28 4.339 8.070 -22.081 1.00 0.00 H new ATOM 0 HA3 GLY B 28 5.415 8.677 -20.837 1.00 0.00 H new ATOM 615 N TYR B 29 4.551 6.366 -19.290 1.00 0.00 N ATOM 616 CA TYR B 29 4.777 5.046 -18.726 1.00 0.00 C ATOM 617 C TYR B 29 3.836 4.014 -19.351 1.00 0.00 C ATOM 618 O TYR B 29 2.624 4.071 -19.149 1.00 0.00 O ATOM 619 CB TYR B 29 4.462 5.165 -17.233 1.00 0.00 C ATOM 620 CG TYR B 29 5.698 5.347 -16.350 1.00 0.00 C ATOM 621 CD1 TYR B 29 6.618 6.333 -16.643 1.00 0.00 C ATOM 622 CD2 TYR B 29 5.894 4.523 -15.260 1.00 0.00 C ATOM 623 CE1 TYR B 29 7.781 6.504 -15.812 1.00 0.00 C ATOM 624 CE2 TYR B 29 7.057 4.693 -14.428 1.00 0.00 C ATOM 625 CZ TYR B 29 7.943 5.675 -14.745 1.00 0.00 C ATOM 626 OH TYR B 29 9.042 5.836 -13.960 1.00 0.00 O ATOM 0 H TYR B 29 4.173 7.051 -18.635 1.00 0.00 H new ATOM 0 HA TYR B 29 5.800 4.719 -18.913 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.791 6.010 -17.080 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.927 4.271 -16.912 1.00 0.00 H new ATOM 0 HD1 TYR B 29 6.465 6.977 -17.496 1.00 0.00 H new ATOM 0 HD2 TYR B 29 5.175 3.750 -15.031 1.00 0.00 H new ATOM 0 HE1 TYR B 29 8.508 7.272 -16.030 1.00 0.00 H new ATOM 0 HE2 TYR B 29 7.222 4.055 -13.572 1.00 0.00 H new ATOM 0 HH TYR B 29 9.026 5.176 -13.236 1.00 0.00 H new ATOM 635 N LYS B 30 4.430 3.095 -20.099 1.00 0.00 N ATOM 636 CA LYS B 30 3.661 2.053 -20.756 1.00 0.00 C ATOM 637 C LYS B 30 3.998 0.701 -20.123 1.00 0.00 C ATOM 638 O LYS B 30 4.943 0.034 -20.542 1.00 0.00 O ATOM 639 CB LYS B 30 3.882 2.095 -22.269 1.00 0.00 C ATOM 640 CG LYS B 30 3.470 0.774 -22.922 1.00 0.00 C ATOM 641 CD LYS B 30 3.454 0.897 -24.446 1.00 0.00 C ATOM 642 CE LYS B 30 2.033 1.133 -24.962 1.00 0.00 C ATOM 643 NZ LYS B 30 2.002 1.075 -26.441 1.00 0.00 N ATOM 0 H LYS B 30 5.436 3.051 -20.264 1.00 0.00 H new ATOM 0 HA LYS B 30 2.594 2.218 -20.609 1.00 0.00 H new ATOM 0 HB2 LYS B 30 3.306 2.913 -22.701 1.00 0.00 H new ATOM 0 HB3 LYS B 30 4.932 2.297 -22.481 1.00 0.00 H new ATOM 0 HG2 LYS B 30 4.162 -0.014 -22.625 1.00 0.00 H new ATOM 0 HG3 LYS B 30 2.482 0.481 -22.567 1.00 0.00 H new ATOM 0 HD2 LYS B 30 4.098 1.720 -24.755 1.00 0.00 H new ATOM 0 HD3 LYS B 30 3.861 -0.011 -24.892 1.00 0.00 H new ATOM 0 HE2 LYS B 30 1.360 0.382 -24.549 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.673 2.104 -24.623 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 1.030 1.237 -26.774 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.629 1.808 -26.830 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 2.325 0.139 -26.759 1.00 0.00 H new ATOM 652 N CYS B 31 3.206 0.337 -19.125 1.00 0.00 N ATOM 653 CA CYS B 31 3.409 -0.923 -18.430 1.00 0.00 C ATOM 654 C CYS B 31 2.160 -1.785 -18.625 1.00 0.00 C ATOM 655 O CYS B 31 1.053 -1.363 -18.297 1.00 0.00 O ATOM 656 CB CYS B 31 3.728 -0.708 -16.949 1.00 0.00 C ATOM 657 SG CYS B 31 4.474 -2.151 -16.108 1.00 0.00 S ATOM 0 H CYS B 31 2.423 0.892 -18.781 1.00 0.00 H new ATOM 0 HA CYS B 31 4.274 -1.437 -18.849 1.00 0.00 H new ATOM 0 HB2 CYS B 31 4.407 0.139 -16.857 1.00 0.00 H new ATOM 0 HB3 CYS B 31 2.809 -0.437 -16.429 1.00 0.00 H new ATOM 661 N GLU B 32 2.381 -2.977 -19.159 1.00 0.00 N ATOM 662 CA GLU B 32 1.287 -3.903 -19.402 1.00 0.00 C ATOM 663 C GLU B 32 1.466 -5.168 -18.560 1.00 0.00 C ATOM 664 O GLU B 32 2.568 -5.708 -18.469 1.00 0.00 O ATOM 665 CB GLU B 32 1.179 -4.245 -20.890 1.00 0.00 C ATOM 666 CG GLU B 32 2.532 -4.685 -21.451 1.00 0.00 C ATOM 667 CD GLU B 32 3.360 -3.478 -21.896 1.00 0.00 C ATOM 668 OE1 GLU B 32 2.803 -2.508 -22.430 1.00 0.00 O ATOM 669 OE2 GLU B 32 4.626 -3.572 -21.669 1.00 0.00 O ATOM 0 H GLU B 32 3.301 -3.323 -19.430 1.00 0.00 H new ATOM 0 HA GLU B 32 0.355 -3.421 -19.105 1.00 0.00 H new ATOM 0 HB2 GLU B 32 0.447 -5.040 -21.032 1.00 0.00 H new ATOM 0 HB3 GLU B 32 0.818 -3.377 -21.441 1.00 0.00 H new ATOM 0 HG2 GLU B 32 3.079 -5.246 -20.693 1.00 0.00 H new ATOM 0 HG3 GLU B 32 2.378 -5.356 -22.296 1.00 0.00 H new ATOM 675 N ILE B 33 0.366 -5.605 -17.964 1.00 0.00 N ATOM 676 CA ILE B 33 0.386 -6.796 -17.133 1.00 0.00 C ATOM 677 C ILE B 33 -0.370 -7.920 -17.842 1.00 0.00 C ATOM 678 O ILE B 33 -1.510 -7.735 -18.268 1.00 0.00 O ATOM 679 CB ILE B 33 -0.147 -6.482 -15.734 1.00 0.00 C ATOM 680 CG1 ILE B 33 0.460 -5.185 -15.194 1.00 0.00 C ATOM 681 CG2 ILE B 33 0.080 -7.660 -14.784 1.00 0.00 C ATOM 682 CD1 ILE B 33 1.897 -5.409 -14.719 1.00 0.00 C ATOM 0 H ILE B 33 -0.546 -5.154 -18.041 1.00 0.00 H new ATOM 0 HA ILE B 33 1.409 -7.143 -16.988 1.00 0.00 H new ATOM 0 HB ILE B 33 -1.224 -6.328 -15.805 1.00 0.00 H new ATOM 0 HG12 ILE B 33 0.445 -4.421 -15.971 1.00 0.00 H new ATOM 0 HG13 ILE B 33 -0.146 -4.812 -14.368 1.00 0.00 H new ATOM 0 HG21 ILE B 33 -0.308 -7.411 -13.796 1.00 0.00 H new ATOM 0 HG22 ILE B 33 -0.437 -8.540 -15.166 1.00 0.00 H new ATOM 0 HG23 ILE B 33 1.147 -7.869 -14.712 1.00 0.00 H new ATOM 0 HD11 ILE B 33 2.305 -4.472 -14.340 1.00 0.00 H new ATOM 0 HD12 ILE B 33 1.906 -6.156 -13.925 1.00 0.00 H new ATOM 0 HD13 ILE B 33 2.505 -5.759 -15.553 1.00 0.00 H new ATOM 693 N LEU B 34 0.293 -9.063 -17.947 1.00 0.00 N ATOM 694 CA LEU B 34 -0.304 -10.218 -18.597 1.00 0.00 C ATOM 695 C LEU B 34 -0.476 -11.341 -17.572 1.00 0.00 C ATOM 696 O LEU B 34 0.382 -11.542 -16.716 1.00 0.00 O ATOM 697 CB LEU B 34 0.515 -10.624 -19.824 1.00 0.00 C ATOM 698 CG LEU B 34 -0.010 -11.826 -20.613 1.00 0.00 C ATOM 699 CD1 LEU B 34 0.141 -11.600 -22.119 1.00 0.00 C ATOM 700 CD2 LEU B 34 0.666 -13.119 -20.156 1.00 0.00 C ATOM 0 H LEU B 34 1.238 -9.214 -17.593 1.00 0.00 H new ATOM 0 HA LEU B 34 -1.298 -9.974 -18.973 1.00 0.00 H new ATOM 0 HB2 LEU B 34 0.572 -9.769 -20.498 1.00 0.00 H new ATOM 0 HB3 LEU B 34 1.533 -10.843 -19.501 1.00 0.00 H new ATOM 0 HG LEU B 34 -1.075 -11.931 -20.408 1.00 0.00 H new ATOM 0 HD11 LEU B 34 -0.239 -12.468 -22.657 1.00 0.00 H new ATOM 0 HD12 LEU B 34 -0.424 -10.715 -22.413 1.00 0.00 H new ATOM 0 HD13 LEU B 34 1.194 -11.455 -22.361 1.00 0.00 H new ATOM 0 HD21 LEU B 34 0.275 -13.957 -20.732 1.00 0.00 H new ATOM 0 HD22 LEU B 34 1.742 -13.042 -20.312 1.00 0.00 H new ATOM 0 HD23 LEU B 34 0.464 -13.281 -19.097 1.00 0.00 H new ATOM 711 N ALA B 35 -1.592 -12.045 -17.696 1.00 0.00 N ATOM 712 CA ALA B 35 -1.888 -13.143 -16.792 1.00 0.00 C ATOM 713 C ALA B 35 -1.983 -14.444 -17.591 1.00 0.00 C ATOM 714 O ALA B 35 -2.139 -15.521 -17.015 1.00 0.00 O ATOM 715 CB ALA B 35 -3.174 -12.838 -16.022 1.00 0.00 C ATOM 0 H ALA B 35 -2.302 -11.876 -18.409 1.00 0.00 H new ATOM 0 HA ALA B 35 -1.090 -13.263 -16.060 1.00 0.00 H new ATOM 0 HB1 ALA B 35 -3.396 -13.662 -15.344 1.00 0.00 H new ATOM 0 HB2 ALA B 35 -3.046 -11.920 -15.448 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -3.998 -12.714 -16.725 1.00 0.00 H new