USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.5 K(o=-2.5,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0274 USER MOD Single : A 20 SER OG : rot 170:sc= -0.411 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.376) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.0475 (180deg=-0.385) USER MOD Single : A 30 GLN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.45) USER MOD Single : A 48 TYR OH : rot 130:sc= -0.0617 USER MOD Single : A 49 ASN : amide:sc= -1.19! C(o=-1.2!,f=-10!) USER MOD Single : A 51 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.9!) USER MOD Single : A 52 SER OG : rot 160:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.964 -0.586 4.421 1.00 0.00 N ATOM 55 CA TRP A 4 1.559 -0.574 3.926 1.00 0.00 C ATOM 56 C TRP A 4 1.475 0.370 2.728 1.00 0.00 C ATOM 57 O TRP A 4 2.348 1.186 2.513 1.00 0.00 O ATOM 58 CB TRP A 4 0.628 -0.093 5.041 1.00 0.00 C ATOM 59 CG TRP A 4 0.706 -1.051 6.185 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.766 -1.177 7.017 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.285 -2.022 6.633 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.490 -2.160 7.952 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.240 -2.712 7.759 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.580 -2.370 6.179 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.493 -3.712 8.415 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.319 -3.376 6.836 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.776 -4.045 7.951 1.00 0.00 C ATOM 0 HA TRP A 4 1.255 -1.577 3.626 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.915 0.907 5.367 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.396 -0.027 4.674 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.679 -0.603 6.961 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.132 -2.442 8.693 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.004 -1.863 5.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.074 -4.222 9.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.306 -3.635 6.483 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.347 -4.815 8.449 1.00 0.00 H new ATOM 78 N VAL A 5 0.440 0.255 1.936 1.00 0.00 N ATOM 79 CA VAL A 5 0.301 1.134 0.733 1.00 0.00 C ATOM 80 C VAL A 5 -1.129 1.671 0.653 1.00 0.00 C ATOM 81 O VAL A 5 -2.066 1.039 1.099 1.00 0.00 O ATOM 82 CB VAL A 5 0.616 0.315 -0.517 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.633 1.233 -1.735 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.986 -0.347 -0.361 1.00 0.00 C ATOM 0 H VAL A 5 -0.319 -0.413 2.070 1.00 0.00 H new ATOM 0 HA VAL A 5 0.992 1.974 0.806 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.146 -0.453 -0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.858 0.649 -2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.342 1.707 -1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.396 2.000 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.211 -0.932 -1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.748 0.421 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.976 -1.003 0.510 1.00 0.00 H new ATOM 94 N SER A 6 -1.300 2.842 0.093 1.00 0.00 N ATOM 95 CA SER A 6 -2.666 3.442 -0.016 1.00 0.00 C ATOM 96 C SER A 6 -3.233 3.180 -1.430 1.00 0.00 C ATOM 97 O SER A 6 -2.471 3.042 -2.366 1.00 0.00 O ATOM 98 CB SER A 6 -2.551 4.952 0.220 1.00 0.00 C ATOM 99 OG SER A 6 -2.480 5.204 1.617 1.00 0.00 O ATOM 0 H SER A 6 -0.548 3.412 -0.296 1.00 0.00 H new ATOM 0 HA SER A 6 -3.333 2.997 0.722 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.663 5.343 -0.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.410 5.466 -0.211 1.00 0.00 H new ATOM 0 HG SER A 6 -2.405 6.169 1.772 1.00 0.00 H new ATOM 105 N PRO A 7 -4.551 3.127 -1.562 1.00 0.00 N ATOM 106 CA PRO A 7 -5.184 2.895 -2.879 1.00 0.00 C ATOM 107 C PRO A 7 -4.635 3.881 -3.924 1.00 0.00 C ATOM 108 O PRO A 7 -4.325 3.509 -5.039 1.00 0.00 O ATOM 109 CB PRO A 7 -6.699 3.111 -2.635 1.00 0.00 C ATOM 110 CG PRO A 7 -6.899 3.347 -1.108 1.00 0.00 C ATOM 111 CD PRO A 7 -5.506 3.288 -0.442 1.00 0.00 C ATOM 0 HA PRO A 7 -4.979 1.899 -3.270 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.061 3.966 -3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.268 2.243 -2.966 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.369 4.314 -0.928 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.558 2.588 -0.686 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.301 4.197 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.438 2.455 0.257 1.00 0.00 H new ATOM 119 N LYS A 8 -4.528 5.133 -3.575 1.00 0.00 N ATOM 120 CA LYS A 8 -4.017 6.141 -4.550 1.00 0.00 C ATOM 121 C LYS A 8 -2.616 5.750 -5.032 1.00 0.00 C ATOM 122 O LYS A 8 -2.204 6.105 -6.118 1.00 0.00 O ATOM 123 CB LYS A 8 -3.955 7.514 -3.873 1.00 0.00 C ATOM 124 CG LYS A 8 -2.879 7.499 -2.781 1.00 0.00 C ATOM 125 CD LYS A 8 -3.063 8.707 -1.860 1.00 0.00 C ATOM 126 CE LYS A 8 -1.971 8.700 -0.789 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.958 10.014 -0.085 1.00 0.00 N ATOM 0 H LYS A 8 -4.772 5.503 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.689 6.179 -5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.729 8.285 -4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.924 7.762 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.945 6.576 -2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.888 7.522 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.015 9.630 -2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.047 8.675 -1.392 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.151 7.895 -0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.000 8.510 -1.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.216 10.010 0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.767 10.773 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.882 10.177 0.363 1.00 0.00 H new ATOM 141 N GLU A 9 -1.876 5.027 -4.235 1.00 0.00 N ATOM 142 CA GLU A 9 -0.502 4.625 -4.655 1.00 0.00 C ATOM 143 C GLU A 9 -0.575 3.363 -5.519 1.00 0.00 C ATOM 144 O GLU A 9 0.294 3.102 -6.327 1.00 0.00 O ATOM 145 CB GLU A 9 0.344 4.350 -3.411 1.00 0.00 C ATOM 146 CG GLU A 9 0.779 5.675 -2.779 1.00 0.00 C ATOM 147 CD GLU A 9 1.643 5.395 -1.548 1.00 0.00 C ATOM 148 OE1 GLU A 9 1.146 4.765 -0.631 1.00 0.00 O ATOM 149 OE2 GLU A 9 2.787 5.818 -1.544 1.00 0.00 O ATOM 0 H GLU A 9 -2.162 4.698 -3.313 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.048 5.428 -5.235 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.229 3.764 -2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.220 3.759 -3.678 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.339 6.268 -3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.096 6.260 -2.496 1.00 0.00 H new ATOM 156 N LEU A 10 -1.606 2.578 -5.360 1.00 0.00 N ATOM 157 CA LEU A 10 -1.730 1.336 -6.177 1.00 0.00 C ATOM 158 C LEU A 10 -2.307 1.697 -7.548 1.00 0.00 C ATOM 159 O LEU A 10 -2.128 0.984 -8.516 1.00 0.00 O ATOM 160 CB LEU A 10 -2.670 0.353 -5.471 1.00 0.00 C ATOM 161 CG LEU A 10 -2.089 -0.052 -4.109 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.146 -0.837 -3.325 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.838 -0.929 -4.296 1.00 0.00 C ATOM 0 H LEU A 10 -2.367 2.742 -4.701 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.750 0.875 -6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.650 0.810 -5.335 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.814 -0.532 -6.091 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.808 0.848 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.739 -1.128 -2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.027 -0.212 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.425 -1.730 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.439 -1.207 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.104 -1.830 -4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.083 -0.372 -4.851 1.00 0.00 H new ATOM 175 N ALA A 11 -3.004 2.797 -7.628 1.00 0.00 N ATOM 176 CA ALA A 11 -3.604 3.232 -8.926 1.00 0.00 C ATOM 177 C ALA A 11 -2.509 3.544 -9.964 1.00 0.00 C ATOM 178 O ALA A 11 -2.702 4.372 -10.831 1.00 0.00 O ATOM 179 CB ALA A 11 -4.451 4.484 -8.686 1.00 0.00 C ATOM 0 H ALA A 11 -3.187 3.421 -6.842 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.223 2.424 -9.315 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.894 4.810 -9.627 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.243 4.256 -7.972 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.821 5.279 -8.287 1.00 0.00 H new ATOM 185 N ASN A 12 -1.361 2.913 -9.890 1.00 0.00 N ATOM 186 CA ASN A 12 -0.282 3.218 -10.886 1.00 0.00 C ATOM 187 C ASN A 12 0.560 1.969 -11.180 1.00 0.00 C ATOM 188 O ASN A 12 1.394 1.980 -12.063 1.00 0.00 O ATOM 189 CB ASN A 12 0.626 4.315 -10.325 1.00 0.00 C ATOM 190 CG ASN A 12 -0.211 5.551 -9.992 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.276 6.483 -10.768 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.860 5.599 -8.860 1.00 0.00 N ATOM 0 H ASN A 12 -1.125 2.208 -9.192 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.749 3.550 -11.813 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.137 3.957 -9.431 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.397 4.570 -11.052 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.421 6.419 -8.628 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.806 4.817 -8.208 1.00 0.00 H new ATOM 199 N LEU A 13 0.355 0.890 -10.470 1.00 0.00 N ATOM 200 CA LEU A 13 1.159 -0.335 -10.756 1.00 0.00 C ATOM 201 C LEU A 13 0.555 -1.029 -11.995 1.00 0.00 C ATOM 202 O LEU A 13 -0.639 -0.953 -12.194 1.00 0.00 O ATOM 203 CB LEU A 13 1.096 -1.282 -9.548 1.00 0.00 C ATOM 204 CG LEU A 13 1.450 -0.522 -8.260 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.608 -1.517 -7.106 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.766 0.248 -8.447 1.00 0.00 C ATOM 0 H LEU A 13 -0.325 0.804 -9.714 1.00 0.00 H new ATOM 0 HA LEU A 13 2.200 -0.072 -10.944 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.097 -1.710 -9.464 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.788 -2.112 -9.691 1.00 0.00 H new ATOM 0 HG LEU A 13 0.650 0.183 -8.034 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.859 -0.978 -6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.673 -2.059 -6.962 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.404 -2.223 -7.341 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.008 0.783 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.568 -0.453 -8.681 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.658 0.961 -9.265 1.00 0.00 H new ATOM 218 N PRO A 14 1.373 -1.679 -12.809 1.00 0.00 N ATOM 219 CA PRO A 14 0.863 -2.356 -14.021 1.00 0.00 C ATOM 220 C PRO A 14 -0.190 -3.414 -13.653 1.00 0.00 C ATOM 221 O PRO A 14 -1.355 -3.282 -13.973 1.00 0.00 O ATOM 222 CB PRO A 14 2.110 -3.009 -14.669 1.00 0.00 C ATOM 223 CG PRO A 14 3.314 -2.760 -13.715 1.00 0.00 C ATOM 224 CD PRO A 14 2.836 -1.797 -12.608 1.00 0.00 C ATOM 0 HA PRO A 14 0.369 -1.663 -14.702 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.951 -4.077 -14.816 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.303 -2.577 -15.651 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.662 -3.698 -13.283 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.154 -2.330 -14.261 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.068 -2.188 -11.617 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.325 -0.827 -12.690 1.00 0.00 H new ATOM 232 N GLY A 15 0.222 -4.469 -13.003 1.00 0.00 N ATOM 233 CA GLY A 15 -0.735 -5.554 -12.625 1.00 0.00 C ATOM 234 C GLY A 15 -2.040 -4.956 -12.096 1.00 0.00 C ATOM 235 O GLY A 15 -3.109 -5.495 -12.301 1.00 0.00 O ATOM 0 H GLY A 15 1.187 -4.629 -12.715 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.941 -6.183 -13.491 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.287 -6.194 -11.865 1.00 0.00 H new ATOM 239 N LEU A 16 -1.962 -3.846 -11.412 1.00 0.00 N ATOM 240 CA LEU A 16 -3.196 -3.208 -10.862 1.00 0.00 C ATOM 241 C LEU A 16 -3.687 -2.130 -11.851 1.00 0.00 C ATOM 242 O LEU A 16 -2.880 -1.549 -12.547 1.00 0.00 O ATOM 243 CB LEU A 16 -2.842 -2.553 -9.523 1.00 0.00 C ATOM 244 CG LEU A 16 -2.056 -3.543 -8.658 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.835 -2.928 -7.275 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.846 -4.853 -8.519 1.00 0.00 C ATOM 0 H LEU A 16 -1.094 -3.351 -11.209 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.981 -3.951 -10.719 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.251 -1.653 -9.692 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.751 -2.245 -9.006 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.095 -3.756 -9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.276 -3.626 -6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.272 -2.000 -7.375 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.799 -2.719 -6.811 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.283 -5.554 -7.903 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.808 -4.649 -8.050 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.008 -5.287 -9.506 1.00 0.00 H new ATOM 258 N PRO A 17 -4.984 -1.870 -11.899 1.00 0.00 N ATOM 259 CA PRO A 17 -5.514 -0.843 -12.815 1.00 0.00 C ATOM 260 C PRO A 17 -4.765 0.482 -12.603 1.00 0.00 C ATOM 261 O PRO A 17 -3.870 0.577 -11.786 1.00 0.00 O ATOM 262 CB PRO A 17 -7.013 -0.717 -12.456 1.00 0.00 C ATOM 263 CG PRO A 17 -7.320 -1.782 -11.361 1.00 0.00 C ATOM 264 CD PRO A 17 -6.010 -2.549 -11.075 1.00 0.00 C ATOM 0 HA PRO A 17 -5.384 -1.105 -13.865 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.237 0.285 -12.091 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.634 -0.882 -13.337 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.689 -1.303 -10.454 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.098 -2.466 -11.700 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.754 -2.513 -10.016 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.101 -3.601 -11.345 1.00 0.00 H new ATOM 272 N LYS A 18 -5.125 1.503 -13.336 1.00 0.00 N ATOM 273 CA LYS A 18 -4.441 2.825 -13.191 1.00 0.00 C ATOM 274 C LYS A 18 -5.290 3.731 -12.302 1.00 0.00 C ATOM 275 O LYS A 18 -4.828 4.739 -11.805 1.00 0.00 O ATOM 276 CB LYS A 18 -4.292 3.478 -14.570 1.00 0.00 C ATOM 277 CG LYS A 18 -3.539 2.537 -15.531 1.00 0.00 C ATOM 278 CD LYS A 18 -2.013 2.706 -15.369 1.00 0.00 C ATOM 279 CE LYS A 18 -1.512 3.858 -16.250 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.037 3.999 -16.088 1.00 0.00 N ATOM 0 H LYS A 18 -5.868 1.479 -14.034 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.457 2.680 -12.746 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.276 3.712 -14.977 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.753 4.421 -14.477 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.819 1.503 -15.331 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.827 2.752 -16.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.770 2.905 -14.325 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.506 1.781 -15.644 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.758 3.665 -17.294 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.010 4.787 -15.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.305 4.779 -16.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.185 4.201 -15.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.430 3.115 -16.374 1.00 0.00 H new ATOM 294 N THR A 19 -6.533 3.377 -12.104 1.00 0.00 N ATOM 295 CA THR A 19 -7.439 4.206 -11.250 1.00 0.00 C ATOM 296 C THR A 19 -7.642 3.510 -9.905 1.00 0.00 C ATOM 297 O THR A 19 -7.913 2.327 -9.841 1.00 0.00 O ATOM 298 CB THR A 19 -8.789 4.355 -11.953 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.564 3.182 -11.741 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.558 4.552 -13.450 1.00 0.00 C ATOM 0 H THR A 19 -6.964 2.542 -12.500 1.00 0.00 H new ATOM 0 HA THR A 19 -6.997 5.189 -11.088 1.00 0.00 H new ATOM 0 HB THR A 19 -9.320 5.217 -11.550 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.430 3.277 -12.190 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.518 4.659 -13.955 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.961 5.450 -13.611 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.030 3.688 -13.853 1.00 0.00 H new ATOM 308 N SER A 20 -7.509 4.232 -8.829 1.00 0.00 N ATOM 309 CA SER A 20 -7.690 3.612 -7.488 1.00 0.00 C ATOM 310 C SER A 20 -9.050 2.907 -7.428 1.00 0.00 C ATOM 311 O SER A 20 -9.231 1.945 -6.707 1.00 0.00 O ATOM 312 CB SER A 20 -7.619 4.703 -6.412 1.00 0.00 C ATOM 313 OG SER A 20 -6.696 5.703 -6.822 1.00 0.00 O ATOM 0 H SER A 20 -7.282 5.226 -8.820 1.00 0.00 H new ATOM 0 HA SER A 20 -6.902 2.880 -7.312 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.604 5.142 -6.257 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.308 4.272 -5.460 1.00 0.00 H new ATOM 0 HG SER A 20 -6.764 6.476 -6.224 1.00 0.00 H new ATOM 319 N ALA A 21 -10.007 3.380 -8.178 1.00 0.00 N ATOM 320 CA ALA A 21 -11.353 2.742 -8.164 1.00 0.00 C ATOM 321 C ALA A 21 -11.224 1.256 -8.501 1.00 0.00 C ATOM 322 O ALA A 21 -11.683 0.400 -7.773 1.00 0.00 O ATOM 323 CB ALA A 21 -12.253 3.423 -9.197 1.00 0.00 C ATOM 0 H ALA A 21 -9.914 4.182 -8.801 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.791 2.850 -7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.238 2.956 -9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.351 4.481 -8.953 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.813 3.318 -10.189 1.00 0.00 H new ATOM 329 N GLY A 22 -10.606 0.948 -9.605 1.00 0.00 N ATOM 330 CA GLY A 22 -10.449 -0.481 -10.000 1.00 0.00 C ATOM 331 C GLY A 22 -9.761 -1.256 -8.875 1.00 0.00 C ATOM 332 O GLY A 22 -10.062 -2.406 -8.629 1.00 0.00 O ATOM 0 H GLY A 22 -10.202 1.624 -10.253 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.425 -0.919 -10.212 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.862 -0.553 -10.916 1.00 0.00 H new ATOM 336 N VAL A 23 -8.839 -0.639 -8.190 1.00 0.00 N ATOM 337 CA VAL A 23 -8.137 -1.351 -7.085 1.00 0.00 C ATOM 338 C VAL A 23 -9.133 -1.672 -5.971 1.00 0.00 C ATOM 339 O VAL A 23 -9.415 -2.819 -5.693 1.00 0.00 O ATOM 340 CB VAL A 23 -7.023 -0.465 -6.527 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.277 -1.220 -5.425 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.047 -0.106 -7.650 1.00 0.00 C ATOM 0 H VAL A 23 -8.542 0.324 -8.346 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.707 -2.276 -7.470 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.455 0.447 -6.115 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.482 -0.590 -5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.972 -1.477 -4.626 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.845 -2.132 -5.837 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.252 0.526 -7.253 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.614 -1.018 -8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.578 0.430 -8.436 1.00 0.00 H new ATOM 352 N ILE A 24 -9.666 -0.670 -5.329 1.00 0.00 N ATOM 353 CA ILE A 24 -10.642 -0.928 -4.233 1.00 0.00 C ATOM 354 C ILE A 24 -11.729 -1.877 -4.742 1.00 0.00 C ATOM 355 O ILE A 24 -12.146 -2.785 -4.051 1.00 0.00 O ATOM 356 CB ILE A 24 -11.263 0.397 -3.781 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.135 1.388 -3.460 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.118 0.162 -2.529 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.701 2.630 -2.765 1.00 0.00 C ATOM 0 H ILE A 24 -9.469 0.313 -5.515 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.136 -1.387 -3.384 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.895 0.801 -4.572 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.393 0.911 -2.819 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.624 1.678 -4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.560 1.105 -2.208 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.911 -0.550 -2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.492 -0.236 -1.730 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.890 3.324 -2.543 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.425 3.115 -3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.191 2.336 -1.837 1.00 0.00 H new ATOM 371 N TYR A 25 -12.183 -1.686 -5.950 1.00 0.00 N ATOM 372 CA TYR A 25 -13.232 -2.590 -6.501 1.00 0.00 C ATOM 373 C TYR A 25 -12.680 -4.015 -6.559 1.00 0.00 C ATOM 374 O TYR A 25 -13.349 -4.970 -6.216 1.00 0.00 O ATOM 375 CB TYR A 25 -13.613 -2.130 -7.910 1.00 0.00 C ATOM 376 CG TYR A 25 -14.863 -2.850 -8.355 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.130 -2.318 -8.047 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.762 -4.051 -9.082 1.00 0.00 C ATOM 379 CE1 TYR A 25 -17.295 -2.988 -8.464 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.927 -4.721 -9.500 1.00 0.00 C ATOM 381 CZ TYR A 25 -17.194 -4.190 -9.191 1.00 0.00 C ATOM 382 OH TYR A 25 -18.337 -4.847 -9.601 1.00 0.00 O ATOM 0 H TYR A 25 -11.874 -0.945 -6.578 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.116 -2.563 -5.863 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.778 -1.053 -7.920 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.797 -2.334 -8.603 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.208 -1.396 -7.491 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.790 -4.458 -9.319 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -18.267 -2.581 -8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -15.849 -5.643 -10.058 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.090 -5.659 -10.091 1.00 0.00 H new ATOM 392 N VAL A 26 -11.456 -4.159 -6.988 1.00 0.00 N ATOM 393 CA VAL A 26 -10.836 -5.512 -7.072 1.00 0.00 C ATOM 394 C VAL A 26 -10.466 -5.987 -5.665 1.00 0.00 C ATOM 395 O VAL A 26 -10.341 -7.169 -5.412 1.00 0.00 O ATOM 396 CB VAL A 26 -9.578 -5.426 -7.950 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.754 -6.712 -7.833 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.993 -5.225 -9.411 1.00 0.00 C ATOM 0 H VAL A 26 -10.854 -3.391 -7.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.537 -6.222 -7.511 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.971 -4.585 -7.614 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.867 -6.634 -8.461 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.453 -6.858 -6.796 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.356 -7.561 -8.159 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.103 -5.164 -10.037 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.606 -6.066 -9.734 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.566 -4.302 -9.503 1.00 0.00 H new ATOM 408 N ALA A 27 -10.294 -5.079 -4.743 1.00 0.00 N ATOM 409 CA ALA A 27 -9.938 -5.493 -3.358 1.00 0.00 C ATOM 410 C ALA A 27 -10.958 -6.522 -2.873 1.00 0.00 C ATOM 411 O ALA A 27 -10.656 -7.382 -2.072 1.00 0.00 O ATOM 412 CB ALA A 27 -9.956 -4.276 -2.431 1.00 0.00 C ATOM 0 H ALA A 27 -10.384 -4.074 -4.889 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.939 -5.928 -3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.695 -4.586 -1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.234 -3.540 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.953 -3.835 -2.429 1.00 0.00 H new ATOM 418 N LYS A 28 -12.166 -6.444 -3.362 1.00 0.00 N ATOM 419 CA LYS A 28 -13.202 -7.423 -2.936 1.00 0.00 C ATOM 420 C LYS A 28 -12.876 -8.787 -3.549 1.00 0.00 C ATOM 421 O LYS A 28 -13.142 -9.821 -2.968 1.00 0.00 O ATOM 422 CB LYS A 28 -14.580 -6.954 -3.418 1.00 0.00 C ATOM 423 CG LYS A 28 -15.105 -5.853 -2.492 1.00 0.00 C ATOM 424 CD LYS A 28 -14.061 -4.740 -2.368 1.00 0.00 C ATOM 425 CE LYS A 28 -14.714 -3.488 -1.778 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.378 -3.834 -0.489 1.00 0.00 N ATOM 0 H LYS A 28 -12.478 -5.746 -4.037 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.214 -7.502 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.511 -6.580 -4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.276 -7.793 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.037 -5.448 -2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.327 -6.267 -1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.239 -5.068 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.637 -4.515 -3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.963 -2.715 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.444 -3.082 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.567 -2.964 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.275 -4.324 -0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.756 -4.456 0.066 1.00 0.00 H new ATOM 440 N LYS A 29 -12.299 -8.796 -4.720 1.00 0.00 N ATOM 441 CA LYS A 29 -11.954 -10.090 -5.371 1.00 0.00 C ATOM 442 C LYS A 29 -10.898 -10.814 -4.530 1.00 0.00 C ATOM 443 O LYS A 29 -10.523 -11.933 -4.814 1.00 0.00 O ATOM 444 CB LYS A 29 -11.397 -9.829 -6.772 1.00 0.00 C ATOM 445 CG LYS A 29 -12.508 -9.273 -7.666 1.00 0.00 C ATOM 446 CD LYS A 29 -11.986 -9.124 -9.098 1.00 0.00 C ATOM 447 CE LYS A 29 -13.166 -8.934 -10.055 1.00 0.00 C ATOM 448 NZ LYS A 29 -13.897 -10.224 -10.203 1.00 0.00 N ATOM 0 H LYS A 29 -12.052 -7.962 -5.253 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.849 -10.707 -5.448 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.569 -9.122 -6.720 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.002 -10.752 -7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.370 -9.940 -7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.844 -8.308 -7.288 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.310 -8.271 -9.163 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.413 -10.007 -9.381 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.837 -8.165 -9.674 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.809 -8.592 -11.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.424 -10.224 -11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.217 -11.011 -10.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.561 -10.339 -9.411 1.00 0.00 H new ATOM 462 N GLN A 30 -10.418 -10.178 -3.493 1.00 0.00 N ATOM 463 CA GLN A 30 -9.385 -10.817 -2.624 1.00 0.00 C ATOM 464 C GLN A 30 -9.536 -10.283 -1.198 1.00 0.00 C ATOM 465 O GLN A 30 -9.906 -11.002 -0.291 1.00 0.00 O ATOM 466 CB GLN A 30 -7.989 -10.475 -3.150 1.00 0.00 C ATOM 467 CG GLN A 30 -7.834 -11.003 -4.578 1.00 0.00 C ATOM 468 CD GLN A 30 -6.364 -10.929 -4.993 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.613 -11.861 -4.782 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.918 -9.852 -5.580 1.00 0.00 N ATOM 0 H GLN A 30 -10.698 -9.239 -3.209 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.517 -11.899 -2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.837 -9.396 -3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.229 -10.915 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.188 -12.032 -4.637 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.446 -10.416 -5.263 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.548 -9.070 -5.757 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.939 -9.793 -5.862 1.00 0.00 H new ATOM 479 N GLY A 31 -9.262 -9.021 -0.997 1.00 0.00 N ATOM 480 CA GLY A 31 -9.398 -8.423 0.367 1.00 0.00 C ATOM 481 C GLY A 31 -8.038 -8.396 1.066 1.00 0.00 C ATOM 482 O GLY A 31 -7.889 -8.886 2.168 1.00 0.00 O ATOM 0 H GLY A 31 -8.948 -8.375 -1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.797 -7.411 0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.108 -9.002 0.958 1.00 0.00 H new ATOM 486 N TRP A 32 -7.045 -7.819 0.444 1.00 0.00 N ATOM 487 CA TRP A 32 -5.706 -7.759 1.092 1.00 0.00 C ATOM 488 C TRP A 32 -5.858 -7.174 2.497 1.00 0.00 C ATOM 489 O TRP A 32 -6.589 -6.226 2.707 1.00 0.00 O ATOM 490 CB TRP A 32 -4.769 -6.871 0.270 1.00 0.00 C ATOM 491 CG TRP A 32 -4.839 -7.256 -1.171 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.571 -8.487 -1.662 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.163 -6.419 -2.319 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.729 -8.469 -3.036 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.090 -7.217 -3.492 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.518 -5.057 -2.455 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.357 -6.681 -4.760 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.786 -4.513 -3.729 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.706 -5.324 -4.879 1.00 0.00 C ATOM 0 H TRP A 32 -7.104 -7.389 -0.479 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.285 -8.763 1.151 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.048 -5.824 0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.746 -6.972 0.633 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.280 -9.346 -1.076 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.595 -9.281 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.584 -4.429 -1.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.295 -7.306 -5.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.054 -3.471 -3.823 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.913 -4.903 -5.852 1.00 0.00 H new ATOM 510 N GLN A 33 -5.178 -7.730 3.462 1.00 0.00 N ATOM 511 CA GLN A 33 -5.290 -7.204 4.854 1.00 0.00 C ATOM 512 C GLN A 33 -5.157 -5.679 4.842 1.00 0.00 C ATOM 513 O GLN A 33 -4.068 -5.142 4.861 1.00 0.00 O ATOM 514 CB GLN A 33 -4.178 -7.806 5.715 1.00 0.00 C ATOM 515 CG GLN A 33 -4.293 -7.275 7.145 1.00 0.00 C ATOM 516 CD GLN A 33 -3.309 -8.020 8.048 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.679 -8.955 8.729 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.060 -7.642 8.083 1.00 0.00 N ATOM 0 H GLN A 33 -4.550 -8.525 3.348 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.261 -7.477 5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.251 -8.894 5.713 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.203 -7.551 5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.083 -6.206 7.165 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.311 -7.407 7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.749 -6.857 7.511 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.395 -8.132 8.682 1.00 0.00 H new ATOM 527 N ASN A 34 -6.263 -4.977 4.809 1.00 0.00 N ATOM 528 CA ASN A 34 -6.220 -3.479 4.797 1.00 0.00 C ATOM 529 C ASN A 34 -6.567 -2.947 6.191 1.00 0.00 C ATOM 530 O ASN A 34 -7.669 -3.126 6.671 1.00 0.00 O ATOM 531 CB ASN A 34 -7.250 -2.953 3.786 1.00 0.00 C ATOM 532 CG ASN A 34 -8.539 -3.768 3.903 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.737 -4.720 3.175 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.430 -3.431 4.793 1.00 0.00 N ATOM 0 H ASN A 34 -7.200 -5.379 4.790 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.221 -3.145 4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.455 -1.899 3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.852 -3.025 2.774 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.294 -3.967 4.878 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.263 -2.632 5.404 1.00 0.00 H new ATOM 541 N ARG A 35 -5.644 -2.290 6.846 1.00 0.00 N ATOM 542 CA ARG A 35 -5.941 -1.749 8.208 1.00 0.00 C ATOM 543 C ARG A 35 -6.536 -0.345 8.090 1.00 0.00 C ATOM 544 O ARG A 35 -6.104 0.455 7.285 1.00 0.00 O ATOM 545 CB ARG A 35 -4.657 -1.699 9.050 1.00 0.00 C ATOM 546 CG ARG A 35 -3.650 -0.702 8.453 1.00 0.00 C ATOM 547 CD ARG A 35 -2.376 -0.675 9.315 1.00 0.00 C ATOM 548 NE ARG A 35 -1.756 0.686 9.253 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.523 1.273 8.110 1.00 0.00 C ATOM 550 NH1 ARG A 35 -1.648 0.615 6.991 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.108 2.510 8.090 1.00 0.00 N ATOM 0 H ARG A 35 -4.703 -2.105 6.500 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.660 -2.405 8.698 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.899 -1.410 10.073 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.209 -2.691 9.097 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.403 -0.988 7.430 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.092 0.293 8.408 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.618 -0.929 10.347 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.669 -1.424 8.960 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.511 1.164 10.120 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.930 -0.365 7.005 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.464 1.081 6.102 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.967 3.015 8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.925 2.972 7.199 1.00 0.00 H new ATOM 723 N GLU A 47 -6.021 1.157 4.044 1.00 0.00 N ATOM 724 CA GLU A 47 -4.578 0.923 3.727 1.00 0.00 C ATOM 725 C GLU A 47 -4.432 -0.484 3.146 1.00 0.00 C ATOM 726 O GLU A 47 -5.368 -1.256 3.146 1.00 0.00 O ATOM 727 CB GLU A 47 -3.753 1.030 5.017 1.00 0.00 C ATOM 728 CG GLU A 47 -3.499 2.502 5.356 1.00 0.00 C ATOM 729 CD GLU A 47 -4.823 3.183 5.708 1.00 0.00 C ATOM 730 OE1 GLU A 47 -5.463 2.741 6.648 1.00 0.00 O ATOM 731 OE2 GLU A 47 -5.175 4.136 5.032 1.00 0.00 O ATOM 0 HA GLU A 47 -4.224 1.663 3.010 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.282 0.545 5.838 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.804 0.507 4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.805 2.578 6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.033 3.006 4.509 1.00 0.00 H new ATOM 738 N TYR A 48 -3.271 -0.826 2.647 1.00 0.00 N ATOM 739 CA TYR A 48 -3.065 -2.193 2.065 1.00 0.00 C ATOM 740 C TYR A 48 -1.722 -2.758 2.532 1.00 0.00 C ATOM 741 O TYR A 48 -0.695 -2.122 2.414 1.00 0.00 O ATOM 742 CB TYR A 48 -3.080 -2.100 0.539 1.00 0.00 C ATOM 743 CG TYR A 48 -4.465 -1.709 0.081 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.544 -2.592 0.274 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.680 -0.462 -0.536 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.837 -2.229 -0.150 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.972 -0.099 -0.959 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.051 -0.983 -0.766 1.00 0.00 C ATOM 749 OH TYR A 48 -8.318 -0.626 -1.182 1.00 0.00 O ATOM 0 H TYR A 48 -2.453 -0.218 2.616 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.865 -2.853 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.350 -1.365 0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.795 -3.057 0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.380 -3.549 0.748 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.853 0.216 -0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.664 -2.907 -0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.136 0.858 -1.432 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.533 0.268 -0.844 1.00 0.00 H new ATOM 759 N ASN A 49 -1.718 -3.955 3.053 1.00 0.00 N ATOM 760 CA ASN A 49 -0.436 -4.558 3.517 1.00 0.00 C ATOM 761 C ASN A 49 0.364 -5.027 2.298 1.00 0.00 C ATOM 762 O ASN A 49 -0.042 -5.920 1.581 1.00 0.00 O ATOM 763 CB ASN A 49 -0.735 -5.750 4.430 1.00 0.00 C ATOM 764 CG ASN A 49 0.573 -6.440 4.818 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.642 -5.990 4.455 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.534 -7.522 5.547 1.00 0.00 N ATOM 0 H ASN A 49 -2.544 -4.540 3.177 1.00 0.00 H new ATOM 0 HA ASN A 49 0.143 -3.819 4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.259 -5.413 5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.393 -6.455 3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.401 -7.990 5.812 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.363 -7.900 5.852 1.00 0.00 H new ATOM 773 N ALA A 50 1.492 -4.419 2.050 1.00 0.00 N ATOM 774 CA ALA A 50 2.317 -4.810 0.871 1.00 0.00 C ATOM 775 C ALA A 50 2.616 -6.312 0.901 1.00 0.00 C ATOM 776 O ALA A 50 2.842 -6.925 -0.124 1.00 0.00 O ATOM 777 CB ALA A 50 3.634 -4.031 0.892 1.00 0.00 C ATOM 0 H ALA A 50 1.880 -3.664 2.616 1.00 0.00 H new ATOM 0 HA ALA A 50 1.762 -4.579 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.239 -4.315 0.031 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.425 -2.962 0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.178 -4.260 1.809 1.00 0.00 H new ATOM 783 N ASN A 51 2.627 -6.909 2.059 1.00 0.00 N ATOM 784 CA ASN A 51 2.920 -8.369 2.135 1.00 0.00 C ATOM 785 C ASN A 51 1.750 -9.161 1.551 1.00 0.00 C ATOM 786 O ASN A 51 1.894 -10.302 1.159 1.00 0.00 O ATOM 787 CB ASN A 51 3.129 -8.770 3.596 1.00 0.00 C ATOM 788 CG ASN A 51 4.354 -8.046 4.155 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.927 -7.199 3.498 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.784 -8.345 5.351 1.00 0.00 N ATOM 0 H ASN A 51 2.447 -6.453 2.953 1.00 0.00 H new ATOM 0 HA ASN A 51 3.822 -8.587 1.564 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.246 -8.518 4.183 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.265 -9.849 3.672 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.600 -7.868 5.734 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.304 -9.056 5.903 1.00 0.00 H new ATOM 797 N SER A 52 0.588 -8.566 1.491 1.00 0.00 N ATOM 798 CA SER A 52 -0.597 -9.284 0.935 1.00 0.00 C ATOM 799 C SER A 52 -0.691 -9.043 -0.576 1.00 0.00 C ATOM 800 O SER A 52 -1.354 -9.772 -1.287 1.00 0.00 O ATOM 801 CB SER A 52 -1.862 -8.764 1.620 1.00 0.00 C ATOM 802 OG SER A 52 -1.951 -9.322 2.924 1.00 0.00 O ATOM 0 H SER A 52 0.408 -7.612 1.804 1.00 0.00 H new ATOM 0 HA SER A 52 -0.494 -10.354 1.116 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.837 -7.676 1.678 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.742 -9.032 1.036 1.00 0.00 H new ATOM 0 HG SER A 52 -2.548 -8.774 3.474 1.00 0.00 H new ATOM 808 N LEU A 53 -0.037 -8.026 -1.075 1.00 0.00 N ATOM 809 CA LEU A 53 -0.099 -7.751 -2.540 1.00 0.00 C ATOM 810 C LEU A 53 0.623 -8.887 -3.296 1.00 0.00 C ATOM 811 O LEU A 53 1.561 -9.451 -2.770 1.00 0.00 O ATOM 812 CB LEU A 53 0.610 -6.421 -2.837 1.00 0.00 C ATOM 813 CG LEU A 53 -0.190 -5.237 -2.265 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.586 -3.937 -2.518 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.576 -5.145 -2.939 1.00 0.00 C ATOM 0 H LEU A 53 0.535 -7.377 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.139 -7.693 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.611 -6.432 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.729 -6.299 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.330 -5.388 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.025 -3.094 -2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.558 -3.993 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.727 -3.800 -3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.128 -4.302 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.450 -5.001 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.130 -6.066 -2.759 1.00 0.00 H new ATOM 827 N PRO A 54 0.190 -9.196 -4.510 1.00 0.00 N ATOM 828 CA PRO A 54 0.841 -10.259 -5.300 1.00 0.00 C ATOM 829 C PRO A 54 2.329 -9.923 -5.480 1.00 0.00 C ATOM 830 O PRO A 54 2.905 -9.190 -4.704 1.00 0.00 O ATOM 831 CB PRO A 54 0.091 -10.269 -6.656 1.00 0.00 C ATOM 832 CG PRO A 54 -0.954 -9.117 -6.617 1.00 0.00 C ATOM 833 CD PRO A 54 -0.949 -8.534 -5.188 1.00 0.00 C ATOM 0 HA PRO A 54 0.795 -11.237 -4.821 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.788 -10.127 -7.482 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.401 -11.228 -6.816 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.703 -8.347 -7.346 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.945 -9.490 -6.876 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.824 -7.451 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.888 -8.739 -4.674 1.00 0.00 H new ATOM 841 N VAL A 55 2.951 -10.451 -6.502 1.00 0.00 N ATOM 842 CA VAL A 55 4.397 -10.159 -6.741 1.00 0.00 C ATOM 843 C VAL A 55 4.522 -9.053 -7.791 1.00 0.00 C ATOM 844 O VAL A 55 5.386 -8.202 -7.712 1.00 0.00 O ATOM 845 CB VAL A 55 5.090 -11.421 -7.255 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.596 -11.174 -7.352 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.825 -12.579 -6.289 1.00 0.00 C ATOM 0 H VAL A 55 2.519 -11.074 -7.184 1.00 0.00 H new ATOM 0 HA VAL A 55 4.864 -9.837 -5.810 1.00 0.00 H new ATOM 0 HB VAL A 55 4.699 -11.673 -8.241 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.089 -12.074 -7.718 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.786 -10.350 -8.040 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.987 -10.921 -6.367 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.319 -13.479 -6.655 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.215 -12.327 -5.303 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.752 -12.757 -6.220 1.00 0.00 H new ATOM 857 N GLU A 56 3.667 -9.064 -8.775 1.00 0.00 N ATOM 858 CA GLU A 56 3.732 -8.020 -9.837 1.00 0.00 C ATOM 859 C GLU A 56 3.521 -6.634 -9.222 1.00 0.00 C ATOM 860 O GLU A 56 4.107 -5.661 -9.654 1.00 0.00 O ATOM 861 CB GLU A 56 2.643 -8.286 -10.879 1.00 0.00 C ATOM 862 CG GLU A 56 2.818 -9.693 -11.454 1.00 0.00 C ATOM 863 CD GLU A 56 1.727 -9.961 -12.491 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.925 -9.596 -13.638 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.710 -10.525 -12.121 1.00 0.00 O ATOM 0 H GLU A 56 2.924 -9.753 -8.890 1.00 0.00 H new ATOM 0 HA GLU A 56 4.712 -8.054 -10.313 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.658 -8.188 -10.424 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.700 -7.546 -11.677 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.802 -9.790 -11.913 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.765 -10.433 -10.655 1.00 0.00 H new ATOM 872 N ALA A 57 2.685 -6.529 -8.224 1.00 0.00 N ATOM 873 CA ALA A 57 2.443 -5.198 -7.597 1.00 0.00 C ATOM 874 C ALA A 57 3.579 -4.871 -6.627 1.00 0.00 C ATOM 875 O ALA A 57 4.023 -3.744 -6.537 1.00 0.00 O ATOM 876 CB ALA A 57 1.116 -5.226 -6.838 1.00 0.00 C ATOM 0 H ALA A 57 2.161 -7.304 -7.817 1.00 0.00 H new ATOM 0 HA ALA A 57 2.402 -4.435 -8.374 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.939 -4.253 -6.379 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.306 -5.454 -7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.157 -5.991 -6.062 1.00 0.00 H new ATOM 882 N LYS A 58 4.055 -5.843 -5.901 1.00 0.00 N ATOM 883 CA LYS A 58 5.162 -5.575 -4.940 1.00 0.00 C ATOM 884 C LYS A 58 6.401 -5.111 -5.707 1.00 0.00 C ATOM 885 O LYS A 58 6.903 -4.028 -5.494 1.00 0.00 O ATOM 886 CB LYS A 58 5.480 -6.851 -4.162 1.00 0.00 C ATOM 887 CG LYS A 58 4.367 -7.106 -3.139 1.00 0.00 C ATOM 888 CD LYS A 58 4.622 -8.427 -2.397 1.00 0.00 C ATOM 889 CE LYS A 58 5.610 -8.200 -1.250 1.00 0.00 C ATOM 890 NZ LYS A 58 5.764 -9.461 -0.469 1.00 0.00 N ATOM 0 H LYS A 58 3.727 -6.808 -5.931 1.00 0.00 H new ATOM 0 HA LYS A 58 4.860 -4.795 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.564 -7.697 -4.845 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.440 -6.753 -3.656 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.322 -6.283 -2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.401 -7.144 -3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.684 -8.822 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.018 -9.171 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.576 -7.884 -1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.253 -7.400 -0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.435 -9.307 0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.842 -9.744 -0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.123 -10.213 -1.091 1.00 0.00 H new ATOM 904 N ALA A 59 6.899 -5.916 -6.606 1.00 0.00 N ATOM 905 CA ALA A 59 8.102 -5.501 -7.382 1.00 0.00 C ATOM 906 C ALA A 59 7.875 -4.098 -7.948 1.00 0.00 C ATOM 907 O ALA A 59 8.730 -3.240 -7.869 1.00 0.00 O ATOM 908 CB ALA A 59 8.336 -6.486 -8.530 1.00 0.00 C ATOM 0 H ALA A 59 6.527 -6.838 -6.836 1.00 0.00 H new ATOM 0 HA ALA A 59 8.975 -5.496 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.216 -6.182 -9.097 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.493 -7.486 -8.125 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.466 -6.493 -9.187 1.00 0.00 H new ATOM 914 N ALA A 60 6.722 -3.857 -8.509 1.00 0.00 N ATOM 915 CA ALA A 60 6.436 -2.508 -9.070 1.00 0.00 C ATOM 916 C ALA A 60 6.354 -1.499 -7.923 1.00 0.00 C ATOM 917 O ALA A 60 6.718 -0.349 -8.064 1.00 0.00 O ATOM 918 CB ALA A 60 5.103 -2.538 -9.822 1.00 0.00 C ATOM 0 H ALA A 60 5.967 -4.536 -8.603 1.00 0.00 H new ATOM 0 HA ALA A 60 7.230 -2.219 -9.759 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.894 -1.550 -10.232 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.159 -3.263 -10.634 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.305 -2.822 -9.136 1.00 0.00 H new ATOM 924 N LEU A 61 5.879 -1.928 -6.785 1.00 0.00 N ATOM 925 CA LEU A 61 5.774 -1.004 -5.622 1.00 0.00 C ATOM 926 C LEU A 61 7.177 -0.549 -5.214 1.00 0.00 C ATOM 927 O LEU A 61 7.520 0.611 -5.328 1.00 0.00 O ATOM 928 CB LEU A 61 5.103 -1.737 -4.450 1.00 0.00 C ATOM 929 CG LEU A 61 4.835 -0.763 -3.283 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.525 -0.001 -3.516 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.726 -1.555 -1.976 1.00 0.00 C ATOM 0 H LEU A 61 5.559 -2.881 -6.611 1.00 0.00 H new ATOM 0 HA LEU A 61 5.175 -0.134 -5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.165 -2.183 -4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.741 -2.553 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 61 5.658 -0.051 -3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.349 0.682 -2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.594 0.567 -4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.699 -0.709 -3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.537 -0.870 -1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.906 -2.269 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.658 -2.091 -1.796 1.00 0.00 H new