USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 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 Set 1.1: A 33 GLN : amide:sc= -0.681 K(o=-20,f=-8) USER MOD Set 1.2: A 49 ASN : amide:sc= -4.62! C(o=-20!,f=-11!) USER MOD Set 1.3: A 51 ASN : amide:sc= -14.6! C(o=-20!,f=-8!) USER MOD Set 1.4: A 52 SER OG : rot -110:sc= 0 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= -0.929 K(o=-0.93,f=-0.29) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.33 (180deg=-1.44!) USER MOD Single : A 19 THR OG1 : rot -8:sc= 0.335! USER MOD Single : A 20 SER OG : rot 180:sc= 0.00122 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= -1.59! (180deg=-2.1!) USER MOD Single : A 30 GLN : amide:sc= -0.0677 X(o=-0.068,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.84 K(o=-1.8,f=0.005) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.061) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.964 -0.366 4.460 1.00 0.00 N ATOM 55 CA TRP A 4 1.563 -0.411 3.957 1.00 0.00 C ATOM 56 C TRP A 4 1.444 0.506 2.739 1.00 0.00 C ATOM 57 O TRP A 4 2.328 1.290 2.457 1.00 0.00 O ATOM 58 CB TRP A 4 0.610 0.050 5.062 1.00 0.00 C ATOM 59 CG TRP A 4 0.720 -0.893 6.216 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.763 -0.943 7.077 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.215 -1.925 6.644 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.530 -1.937 8.010 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.325 -2.573 7.789 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.470 -2.361 6.159 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.355 -3.618 8.429 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.158 -3.413 6.802 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.601 -4.039 7.934 1.00 0.00 C ATOM 0 HA TRP A 4 1.300 -1.429 3.669 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.859 1.063 5.377 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.415 0.075 4.691 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.637 -0.309 7.041 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.170 -2.171 8.769 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.905 -1.886 5.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.075 -4.096 9.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.116 -3.739 6.424 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.132 -4.843 8.422 1.00 0.00 H new ATOM 78 N VAL A 5 0.366 0.403 2.005 1.00 0.00 N ATOM 79 CA VAL A 5 0.194 1.257 0.788 1.00 0.00 C ATOM 80 C VAL A 5 -1.250 1.755 0.701 1.00 0.00 C ATOM 81 O VAL A 5 -2.163 1.134 1.208 1.00 0.00 O ATOM 82 CB VAL A 5 0.521 0.423 -0.450 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.650 1.341 -1.663 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.840 -0.319 -0.228 1.00 0.00 C ATOM 0 H VAL A 5 -0.405 -0.237 2.195 1.00 0.00 H new ATOM 0 HA VAL A 5 0.862 2.116 0.847 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.277 -0.298 -0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.883 0.746 -2.546 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.290 1.871 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.449 2.062 -1.490 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.075 -0.915 -1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.638 0.402 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.748 -0.974 0.638 1.00 0.00 H new ATOM 94 N SER A 6 -1.459 2.879 0.059 1.00 0.00 N ATOM 95 CA SER A 6 -2.841 3.440 -0.075 1.00 0.00 C ATOM 96 C SER A 6 -3.368 3.146 -1.498 1.00 0.00 C ATOM 97 O SER A 6 -2.580 3.028 -2.415 1.00 0.00 O ATOM 98 CB SER A 6 -2.775 4.955 0.147 1.00 0.00 C ATOM 99 OG SER A 6 -2.729 5.222 1.542 1.00 0.00 O ATOM 0 H SER A 6 -0.726 3.436 -0.381 1.00 0.00 H new ATOM 0 HA SER A 6 -3.509 2.987 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.894 5.368 -0.344 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.644 5.438 -0.299 1.00 0.00 H new ATOM 0 HG SER A 6 -2.685 6.190 1.689 1.00 0.00 H new ATOM 105 N PRO A 7 -4.678 3.044 -1.660 1.00 0.00 N ATOM 106 CA PRO A 7 -5.266 2.775 -2.990 1.00 0.00 C ATOM 107 C PRO A 7 -4.746 3.786 -4.027 1.00 0.00 C ATOM 108 O PRO A 7 -4.385 3.426 -5.129 1.00 0.00 O ATOM 109 CB PRO A 7 -6.795 2.913 -2.785 1.00 0.00 C ATOM 110 CG PRO A 7 -7.043 3.168 -1.267 1.00 0.00 C ATOM 111 CD PRO A 7 -5.666 3.182 -0.567 1.00 0.00 C ATOM 0 HA PRO A 7 -4.999 1.789 -3.370 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.189 3.736 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.309 2.009 -3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.559 4.116 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.679 2.389 -0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.515 4.108 -0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.579 2.365 0.149 1.00 0.00 H new ATOM 119 N LYS A 8 -4.717 5.045 -3.686 1.00 0.00 N ATOM 120 CA LYS A 8 -4.236 6.072 -4.659 1.00 0.00 C ATOM 121 C LYS A 8 -2.787 5.780 -5.062 1.00 0.00 C ATOM 122 O LYS A 8 -2.346 6.157 -6.129 1.00 0.00 O ATOM 123 CB LYS A 8 -4.320 7.459 -4.017 1.00 0.00 C ATOM 124 CG LYS A 8 -3.311 7.560 -2.870 1.00 0.00 C ATOM 125 CD LYS A 8 -3.646 8.769 -1.992 1.00 0.00 C ATOM 126 CE LYS A 8 -3.465 10.056 -2.799 1.00 0.00 C ATOM 127 NZ LYS A 8 -3.428 11.223 -1.870 1.00 0.00 N ATOM 0 H LYS A 8 -5.005 5.409 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.864 6.041 -5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.116 8.228 -4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.328 7.637 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.332 6.648 -2.273 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.301 7.657 -3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.672 8.696 -1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.999 8.784 -1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.543 10.009 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.282 10.170 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.305 12.099 -2.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.320 11.270 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.634 11.114 -1.208 1.00 0.00 H new ATOM 141 N GLU A 9 -2.042 5.116 -4.222 1.00 0.00 N ATOM 142 CA GLU A 9 -0.621 4.807 -4.567 1.00 0.00 C ATOM 143 C GLU A 9 -0.567 3.535 -5.419 1.00 0.00 C ATOM 144 O GLU A 9 0.356 3.324 -6.179 1.00 0.00 O ATOM 145 CB GLU A 9 0.181 4.601 -3.276 1.00 0.00 C ATOM 146 CG GLU A 9 0.541 5.960 -2.667 1.00 0.00 C ATOM 147 CD GLU A 9 1.655 6.609 -3.492 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.668 5.961 -3.695 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.474 7.742 -3.905 1.00 0.00 O ATOM 0 H GLU A 9 -2.353 4.774 -3.313 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.192 5.635 -5.131 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.402 4.016 -2.564 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.088 4.035 -3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.336 6.606 -2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.865 5.833 -1.634 1.00 0.00 H new ATOM 156 N LEU A 10 -1.552 2.685 -5.299 1.00 0.00 N ATOM 157 CA LEU A 10 -1.557 1.428 -6.104 1.00 0.00 C ATOM 158 C LEU A 10 -2.107 1.726 -7.500 1.00 0.00 C ATOM 159 O LEU A 10 -1.909 0.970 -8.430 1.00 0.00 O ATOM 160 CB LEU A 10 -2.452 0.390 -5.419 1.00 0.00 C ATOM 161 CG LEU A 10 -1.844 -0.032 -4.072 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.891 -0.809 -3.271 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.606 -0.921 -4.293 1.00 0.00 C ATOM 0 H LEU A 10 -2.353 2.806 -4.679 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.542 1.040 -6.184 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.448 0.805 -5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.568 -0.482 -6.063 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.540 0.861 -3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.466 -1.112 -2.314 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.761 -0.175 -3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.193 -1.695 -3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.189 -1.210 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.894 -1.815 -4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.142 -0.368 -4.861 1.00 0.00 H new ATOM 175 N ALA A 11 -2.807 2.820 -7.643 1.00 0.00 N ATOM 176 CA ALA A 11 -3.381 3.193 -8.969 1.00 0.00 C ATOM 177 C ALA A 11 -2.267 3.475 -9.994 1.00 0.00 C ATOM 178 O ALA A 11 -2.426 4.313 -10.860 1.00 0.00 O ATOM 179 CB ALA A 11 -4.247 4.445 -8.805 1.00 0.00 C ATOM 0 H ALA A 11 -3.008 3.478 -6.890 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.982 2.361 -9.335 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.670 4.724 -9.770 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.053 4.240 -8.101 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.635 5.264 -8.427 1.00 0.00 H new ATOM 185 N ASN A 12 -1.141 2.805 -9.912 1.00 0.00 N ATOM 186 CA ASN A 12 -0.041 3.075 -10.894 1.00 0.00 C ATOM 187 C ASN A 12 0.736 1.791 -11.212 1.00 0.00 C ATOM 188 O ASN A 12 1.546 1.766 -12.116 1.00 0.00 O ATOM 189 CB ASN A 12 0.918 4.111 -10.303 1.00 0.00 C ATOM 190 CG ASN A 12 2.023 4.420 -11.315 1.00 0.00 C ATOM 191 OD1 ASN A 12 3.174 4.551 -10.953 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.718 4.542 -12.579 1.00 0.00 N ATOM 0 H ASN A 12 -0.937 2.089 -9.214 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.483 3.451 -11.817 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.376 5.022 -10.051 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.353 3.733 -9.378 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.447 4.747 -13.262 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.751 4.432 -12.883 1.00 0.00 H new ATOM 199 N LEU A 13 0.501 0.720 -10.500 1.00 0.00 N ATOM 200 CA LEU A 13 1.240 -0.539 -10.809 1.00 0.00 C ATOM 201 C LEU A 13 0.580 -1.193 -12.040 1.00 0.00 C ATOM 202 O LEU A 13 -0.614 -1.064 -12.209 1.00 0.00 O ATOM 203 CB LEU A 13 1.159 -1.495 -9.611 1.00 0.00 C ATOM 204 CG LEU A 13 1.499 -0.750 -8.311 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.685 -1.765 -7.175 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.794 0.054 -8.491 1.00 0.00 C ATOM 0 H LEU A 13 -0.162 0.662 -9.727 1.00 0.00 H new ATOM 0 HA LEU A 13 2.288 -0.321 -11.013 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.158 -1.920 -9.543 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.849 -2.326 -9.753 1.00 0.00 H new ATOM 0 HG LEU A 13 0.684 -0.068 -8.067 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.926 -1.238 -6.252 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.764 -2.332 -7.039 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.497 -2.447 -7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.028 0.579 -7.565 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.611 -0.623 -8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.664 0.778 -9.296 1.00 0.00 H new ATOM 218 N PRO A 14 1.347 -1.873 -12.876 1.00 0.00 N ATOM 219 CA PRO A 14 0.774 -2.517 -14.078 1.00 0.00 C ATOM 220 C PRO A 14 -0.313 -3.528 -13.680 1.00 0.00 C ATOM 221 O PRO A 14 -1.472 -3.375 -14.015 1.00 0.00 O ATOM 222 CB PRO A 14 1.972 -3.221 -14.763 1.00 0.00 C ATOM 223 CG PRO A 14 3.213 -3.029 -13.844 1.00 0.00 C ATOM 224 CD PRO A 14 2.806 -2.058 -12.714 1.00 0.00 C ATOM 0 HA PRO A 14 0.294 -1.800 -14.744 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.762 -4.281 -14.908 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.155 -2.794 -15.749 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.536 -3.985 -13.431 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.052 -2.627 -14.412 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.045 -2.470 -11.734 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.336 -1.109 -12.799 1.00 0.00 H new ATOM 232 N GLY A 15 0.060 -4.562 -12.981 1.00 0.00 N ATOM 233 CA GLY A 15 -0.934 -5.598 -12.570 1.00 0.00 C ATOM 234 C GLY A 15 -2.205 -4.934 -12.036 1.00 0.00 C ATOM 235 O GLY A 15 -3.302 -5.410 -12.252 1.00 0.00 O ATOM 0 H GLY A 15 1.017 -4.737 -12.673 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.178 -6.235 -13.420 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.502 -6.242 -11.803 1.00 0.00 H new ATOM 239 N LEU A 16 -2.070 -3.841 -11.333 1.00 0.00 N ATOM 240 CA LEU A 16 -3.273 -3.149 -10.774 1.00 0.00 C ATOM 241 C LEU A 16 -3.730 -2.052 -11.762 1.00 0.00 C ATOM 242 O LEU A 16 -2.905 -1.493 -12.453 1.00 0.00 O ATOM 243 CB LEU A 16 -2.886 -2.506 -9.438 1.00 0.00 C ATOM 244 CG LEU A 16 -2.140 -3.527 -8.571 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.829 -2.896 -7.213 1.00 0.00 C ATOM 246 CD2 LEU A 16 -3.010 -4.776 -8.370 1.00 0.00 C ATOM 0 H LEU A 16 -1.178 -3.395 -11.120 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.085 -3.861 -10.623 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.257 -1.633 -9.612 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.779 -2.157 -8.919 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.213 -3.816 -9.066 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.298 -3.616 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.207 -2.012 -7.356 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.760 -2.609 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.474 -5.497 -7.753 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.940 -4.496 -7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.234 -5.223 -9.339 1.00 0.00 H new ATOM 258 N PRO A 17 -5.019 -1.755 -11.811 1.00 0.00 N ATOM 259 CA PRO A 17 -5.520 -0.709 -12.724 1.00 0.00 C ATOM 260 C PRO A 17 -4.770 0.608 -12.471 1.00 0.00 C ATOM 261 O PRO A 17 -3.971 0.714 -11.563 1.00 0.00 O ATOM 262 CB PRO A 17 -7.028 -0.578 -12.398 1.00 0.00 C ATOM 263 CG PRO A 17 -7.353 -1.604 -11.274 1.00 0.00 C ATOM 264 CD PRO A 17 -6.065 -2.409 -10.991 1.00 0.00 C ATOM 0 HA PRO A 17 -5.365 -0.955 -13.774 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.263 0.435 -12.072 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.631 -0.776 -13.284 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.690 -1.091 -10.373 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.160 -2.268 -11.583 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.809 -2.385 -9.932 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.185 -3.457 -11.266 1.00 0.00 H new ATOM 272 N LYS A 18 -5.024 1.610 -13.273 1.00 0.00 N ATOM 273 CA LYS A 18 -4.333 2.921 -13.092 1.00 0.00 C ATOM 274 C LYS A 18 -5.212 3.858 -12.263 1.00 0.00 C ATOM 275 O LYS A 18 -4.835 4.975 -11.968 1.00 0.00 O ATOM 276 CB LYS A 18 -4.075 3.546 -14.462 1.00 0.00 C ATOM 277 CG LYS A 18 -3.389 2.516 -15.380 1.00 0.00 C ATOM 278 CD LYS A 18 -2.507 3.232 -16.419 1.00 0.00 C ATOM 279 CE LYS A 18 -1.117 3.509 -15.833 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.481 2.221 -15.438 1.00 0.00 N ATOM 0 H LYS A 18 -5.684 1.576 -14.050 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.387 2.764 -12.574 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.015 3.874 -14.906 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.446 4.430 -14.357 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.781 1.835 -14.784 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.142 1.911 -15.886 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.416 2.618 -17.315 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.976 4.169 -16.721 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.497 4.024 -16.567 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.199 4.167 -14.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.546 2.279 -15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.670 2.035 -14.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.875 1.449 -16.013 1.00 0.00 H new ATOM 294 N THR A 19 -6.384 3.408 -11.891 1.00 0.00 N ATOM 295 CA THR A 19 -7.314 4.258 -11.079 1.00 0.00 C ATOM 296 C THR A 19 -7.665 3.529 -9.781 1.00 0.00 C ATOM 297 O THR A 19 -8.031 2.370 -9.787 1.00 0.00 O ATOM 298 CB THR A 19 -8.596 4.510 -11.878 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.426 3.359 -11.813 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.238 4.803 -13.336 1.00 0.00 C ATOM 0 H THR A 19 -6.741 2.480 -12.116 1.00 0.00 H new ATOM 0 HA THR A 19 -6.832 5.208 -10.847 1.00 0.00 H new ATOM 0 HB THR A 19 -9.127 5.364 -11.457 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.937 2.627 -11.383 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.150 4.982 -13.906 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.601 5.686 -13.384 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.708 3.950 -13.759 1.00 0.00 H new ATOM 308 N SER A 20 -7.552 4.198 -8.666 1.00 0.00 N ATOM 309 CA SER A 20 -7.877 3.546 -7.368 1.00 0.00 C ATOM 310 C SER A 20 -9.281 2.942 -7.434 1.00 0.00 C ATOM 311 O SER A 20 -9.579 1.965 -6.774 1.00 0.00 O ATOM 312 CB SER A 20 -7.821 4.586 -6.248 1.00 0.00 C ATOM 313 OG SER A 20 -8.482 5.769 -6.675 1.00 0.00 O ATOM 0 H SER A 20 -7.248 5.169 -8.599 1.00 0.00 H new ATOM 0 HA SER A 20 -7.153 2.756 -7.168 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.296 4.195 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.785 4.806 -5.992 1.00 0.00 H new ATOM 0 HG SER A 20 -8.450 6.438 -5.960 1.00 0.00 H new ATOM 319 N ALA A 21 -10.147 3.513 -8.224 1.00 0.00 N ATOM 320 CA ALA A 21 -11.530 2.970 -8.329 1.00 0.00 C ATOM 321 C ALA A 21 -11.466 1.483 -8.676 1.00 0.00 C ATOM 322 O ALA A 21 -12.225 0.682 -8.167 1.00 0.00 O ATOM 323 CB ALA A 21 -12.293 3.719 -9.424 1.00 0.00 C ATOM 0 H ALA A 21 -9.957 4.332 -8.801 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.045 3.100 -7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.305 3.321 -9.500 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.338 4.779 -9.176 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.780 3.591 -10.377 1.00 0.00 H new ATOM 329 N GLY A 22 -10.562 1.108 -9.536 1.00 0.00 N ATOM 330 CA GLY A 22 -10.446 -0.328 -9.916 1.00 0.00 C ATOM 331 C GLY A 22 -9.743 -1.093 -8.795 1.00 0.00 C ATOM 332 O GLY A 22 -10.019 -2.253 -8.553 1.00 0.00 O ATOM 0 H GLY A 22 -9.898 1.733 -9.993 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.435 -0.750 -10.095 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.885 -0.426 -10.846 1.00 0.00 H new ATOM 336 N VAL A 23 -8.838 -0.456 -8.104 1.00 0.00 N ATOM 337 CA VAL A 23 -8.120 -1.151 -6.998 1.00 0.00 C ATOM 338 C VAL A 23 -9.110 -1.481 -5.881 1.00 0.00 C ATOM 339 O VAL A 23 -9.242 -2.617 -5.473 1.00 0.00 O ATOM 340 CB VAL A 23 -7.019 -0.241 -6.450 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.253 -0.975 -5.347 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.056 0.128 -7.580 1.00 0.00 C ATOM 0 H VAL A 23 -8.565 0.515 -8.257 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.674 -2.071 -7.376 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.465 0.665 -6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.468 -0.327 -4.956 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.939 -1.240 -4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.805 -1.881 -5.756 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.271 0.776 -7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.609 -0.779 -7.988 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.601 0.650 -8.367 1.00 0.00 H new ATOM 352 N ILE A 24 -9.809 -0.498 -5.382 1.00 0.00 N ATOM 353 CA ILE A 24 -10.790 -0.764 -4.293 1.00 0.00 C ATOM 354 C ILE A 24 -11.818 -1.783 -4.785 1.00 0.00 C ATOM 355 O ILE A 24 -12.145 -2.729 -4.097 1.00 0.00 O ATOM 356 CB ILE A 24 -11.483 0.545 -3.899 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.453 1.465 -3.223 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.632 0.248 -2.927 1.00 0.00 C ATOM 359 CD1 ILE A 24 -11.056 2.856 -2.949 1.00 0.00 C ATOM 0 H ILE A 24 -9.743 0.475 -5.681 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.278 -1.166 -3.419 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.888 1.033 -4.785 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.119 1.018 -2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.574 1.564 -3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.123 1.180 -2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.354 -0.413 -3.408 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -12.237 -0.235 -2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.309 3.489 -2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.367 3.310 -3.890 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.920 2.755 -2.292 1.00 0.00 H new ATOM 371 N TYR A 25 -12.324 -1.608 -5.976 1.00 0.00 N ATOM 372 CA TYR A 25 -13.320 -2.582 -6.506 1.00 0.00 C ATOM 373 C TYR A 25 -12.672 -3.963 -6.577 1.00 0.00 C ATOM 374 O TYR A 25 -13.256 -4.958 -6.193 1.00 0.00 O ATOM 375 CB TYR A 25 -13.764 -2.153 -7.906 1.00 0.00 C ATOM 376 CG TYR A 25 -14.717 -3.182 -8.467 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.217 -4.299 -9.163 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.105 -3.025 -8.293 1.00 0.00 C ATOM 379 CE1 TYR A 25 -15.104 -5.258 -9.685 1.00 0.00 C ATOM 380 CE2 TYR A 25 -16.993 -3.984 -8.816 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.493 -5.102 -9.512 1.00 0.00 C ATOM 382 OH TYR A 25 -17.364 -6.043 -10.024 1.00 0.00 O ATOM 0 H TYR A 25 -12.092 -0.837 -6.602 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.189 -2.614 -5.849 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.249 -1.178 -7.863 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.897 -2.050 -8.559 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.152 -4.420 -9.296 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.489 -2.169 -7.758 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -14.720 -6.115 -10.219 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.058 -3.863 -8.684 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.286 -5.784 -9.815 1.00 0.00 H new ATOM 392 N VAL A 26 -11.464 -4.028 -7.063 1.00 0.00 N ATOM 393 CA VAL A 26 -10.762 -5.339 -7.158 1.00 0.00 C ATOM 394 C VAL A 26 -10.291 -5.762 -5.765 1.00 0.00 C ATOM 395 O VAL A 26 -10.008 -6.919 -5.519 1.00 0.00 O ATOM 396 CB VAL A 26 -9.556 -5.201 -8.093 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.705 -6.472 -8.036 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.046 -4.983 -9.526 1.00 0.00 C ATOM 0 H VAL A 26 -10.930 -3.227 -7.400 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.441 -6.094 -7.554 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.953 -4.350 -7.777 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.849 -6.367 -8.703 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.353 -6.629 -7.016 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.306 -7.326 -8.348 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.189 -4.885 -10.193 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.652 -5.834 -9.837 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.647 -4.075 -9.571 1.00 0.00 H new ATOM 408 N ALA A 27 -10.204 -4.835 -4.849 1.00 0.00 N ATOM 409 CA ALA A 27 -9.752 -5.189 -3.474 1.00 0.00 C ATOM 410 C ALA A 27 -10.742 -6.176 -2.860 1.00 0.00 C ATOM 411 O ALA A 27 -10.368 -7.078 -2.138 1.00 0.00 O ATOM 412 CB ALA A 27 -9.685 -3.926 -2.614 1.00 0.00 C ATOM 0 H ALA A 27 -10.426 -3.850 -4.994 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.762 -5.643 -3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.354 -4.187 -1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.980 -3.222 -3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.673 -3.468 -2.563 1.00 0.00 H new ATOM 418 N LYS A 28 -12.005 -6.018 -3.146 1.00 0.00 N ATOM 419 CA LYS A 28 -13.015 -6.953 -2.583 1.00 0.00 C ATOM 420 C LYS A 28 -12.857 -8.318 -3.254 1.00 0.00 C ATOM 421 O LYS A 28 -13.149 -9.345 -2.673 1.00 0.00 O ATOM 422 CB LYS A 28 -14.420 -6.405 -2.846 1.00 0.00 C ATOM 423 CG LYS A 28 -14.597 -5.082 -2.087 1.00 0.00 C ATOM 424 CD LYS A 28 -15.896 -4.381 -2.529 1.00 0.00 C ATOM 425 CE LYS A 28 -15.647 -3.546 -3.792 1.00 0.00 C ATOM 426 NZ LYS A 28 -16.881 -2.784 -4.132 1.00 0.00 N ATOM 0 H LYS A 28 -12.379 -5.282 -3.745 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.868 -7.055 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.568 -6.248 -3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.171 -7.126 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.625 -5.272 -1.014 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.743 -4.431 -2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.670 -5.123 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.262 -3.740 -1.727 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.816 -2.860 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.367 -4.195 -4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.714 -2.217 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.663 -3.448 -4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.129 -2.154 -3.342 1.00 0.00 H new ATOM 440 N LYS A 29 -12.387 -8.336 -4.473 1.00 0.00 N ATOM 441 CA LYS A 29 -12.198 -9.633 -5.181 1.00 0.00 C ATOM 442 C LYS A 29 -11.128 -10.448 -4.447 1.00 0.00 C ATOM 443 O LYS A 29 -10.812 -11.562 -4.819 1.00 0.00 O ATOM 444 CB LYS A 29 -11.756 -9.363 -6.626 1.00 0.00 C ATOM 445 CG LYS A 29 -12.038 -10.593 -7.496 1.00 0.00 C ATOM 446 CD LYS A 29 -11.342 -10.436 -8.851 1.00 0.00 C ATOM 447 CE LYS A 29 -11.792 -9.132 -9.515 1.00 0.00 C ATOM 448 NZ LYS A 29 -13.253 -8.935 -9.289 1.00 0.00 N ATOM 0 H LYS A 29 -12.126 -7.508 -5.008 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.133 -10.193 -5.195 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.287 -8.497 -7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.693 -9.124 -6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.682 -11.494 -6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.112 -10.711 -7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.260 -10.432 -8.717 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.581 -11.284 -9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.233 -8.291 -9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.580 -9.164 -10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.630 -8.280 -10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.743 -9.849 -9.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.407 -8.538 -8.340 1.00 0.00 H new ATOM 462 N GLN A 30 -10.569 -9.895 -3.404 1.00 0.00 N ATOM 463 CA GLN A 30 -9.518 -10.620 -2.631 1.00 0.00 C ATOM 464 C GLN A 30 -9.573 -10.161 -1.173 1.00 0.00 C ATOM 465 O GLN A 30 -9.850 -10.934 -0.278 1.00 0.00 O ATOM 466 CB GLN A 30 -8.141 -10.301 -3.217 1.00 0.00 C ATOM 467 CG GLN A 30 -8.061 -10.831 -4.650 1.00 0.00 C ATOM 468 CD GLN A 30 -6.609 -10.792 -5.128 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.878 -11.750 -4.968 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.155 -9.716 -5.712 1.00 0.00 N ATOM 0 H GLN A 30 -10.797 -8.965 -3.052 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.691 -11.695 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.970 -9.225 -3.206 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.360 -10.754 -2.606 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.442 -11.851 -4.693 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.688 -10.228 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.768 -8.912 -5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.188 -9.680 -6.034 1.00 0.00 H new ATOM 479 N GLY A 31 -9.322 -8.901 -0.929 1.00 0.00 N ATOM 480 CA GLY A 31 -9.371 -8.378 0.468 1.00 0.00 C ATOM 481 C GLY A 31 -7.977 -8.417 1.097 1.00 0.00 C ATOM 482 O GLY A 31 -7.795 -8.918 2.188 1.00 0.00 O ATOM 0 H GLY A 31 -9.084 -8.210 -1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.749 -7.356 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.063 -8.974 1.063 1.00 0.00 H new ATOM 486 N TRP A 32 -6.990 -7.884 0.426 1.00 0.00 N ATOM 487 CA TRP A 32 -5.616 -7.889 1.004 1.00 0.00 C ATOM 488 C TRP A 32 -5.674 -7.369 2.442 1.00 0.00 C ATOM 489 O TRP A 32 -6.475 -6.517 2.768 1.00 0.00 O ATOM 490 CB TRP A 32 -4.703 -6.981 0.177 1.00 0.00 C ATOM 491 CG TRP A 32 -4.818 -7.328 -1.272 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.578 -8.550 -1.799 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.151 -6.456 -2.389 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.767 -8.494 -3.169 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.116 -7.224 -3.585 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.485 -5.085 -2.484 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.401 -6.651 -4.832 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.770 -4.504 -3.738 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.729 -5.286 -4.909 1.00 0.00 C ATOM 0 H TRP A 32 -7.076 -7.448 -0.492 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.222 -8.905 0.991 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.976 -5.937 0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.670 -7.093 0.506 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.286 -9.428 -1.241 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.661 -9.293 -3.795 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.522 -4.479 -1.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.369 -7.254 -5.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.021 -3.455 -3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.950 -4.837 -5.866 1.00 0.00 H new ATOM 510 N GLN A 33 -4.832 -7.870 3.305 1.00 0.00 N ATOM 511 CA GLN A 33 -4.846 -7.393 4.718 1.00 0.00 C ATOM 512 C GLN A 33 -4.771 -5.865 4.732 1.00 0.00 C ATOM 513 O GLN A 33 -3.702 -5.288 4.753 1.00 0.00 O ATOM 514 CB GLN A 33 -3.642 -7.970 5.467 1.00 0.00 C ATOM 515 CG GLN A 33 -3.694 -7.530 6.931 1.00 0.00 C ATOM 516 CD GLN A 33 -2.639 -8.294 7.733 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.810 -8.529 8.913 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.549 -8.693 7.139 1.00 0.00 N ATOM 0 H GLN A 33 -4.137 -8.586 3.094 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.764 -7.721 5.206 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.647 -9.058 5.403 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.715 -7.628 5.006 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.516 -6.457 7.006 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.685 -7.718 7.343 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.406 -8.495 6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.839 -9.203 7.665 1.00 0.00 H new ATOM 527 N ASN A 34 -5.902 -5.206 4.710 1.00 0.00 N ATOM 528 CA ASN A 34 -5.909 -3.710 4.710 1.00 0.00 C ATOM 529 C ASN A 34 -6.188 -3.187 6.121 1.00 0.00 C ATOM 530 O ASN A 34 -7.209 -3.478 6.711 1.00 0.00 O ATOM 531 CB ASN A 34 -7.008 -3.210 3.759 1.00 0.00 C ATOM 532 CG ASN A 34 -8.245 -4.101 3.898 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.924 -4.066 4.905 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.567 -4.903 2.920 1.00 0.00 N ATOM 0 H ASN A 34 -6.825 -5.641 4.692 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.936 -3.347 4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.263 -2.176 3.992 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.649 -3.226 2.730 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.389 -5.501 3.001 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.996 -4.932 2.075 1.00 0.00 H new ATOM 541 N ARG A 35 -5.297 -2.396 6.659 1.00 0.00 N ATOM 542 CA ARG A 35 -5.526 -1.833 8.023 1.00 0.00 C ATOM 543 C ARG A 35 -6.387 -0.573 7.874 1.00 0.00 C ATOM 544 O ARG A 35 -6.104 0.288 7.065 1.00 0.00 O ATOM 545 CB ARG A 35 -4.166 -1.478 8.673 1.00 0.00 C ATOM 546 CG ARG A 35 -3.721 -2.590 9.641 1.00 0.00 C ATOM 547 CD ARG A 35 -4.404 -2.409 11.002 1.00 0.00 C ATOM 548 NE ARG A 35 -4.119 -3.594 11.859 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.341 -3.538 13.144 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.816 -2.447 13.677 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.087 -4.575 13.895 1.00 0.00 N ATOM 0 H ARG A 35 -4.423 -2.116 6.214 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.032 -2.559 8.659 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.412 -1.339 7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.249 -0.533 9.210 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.973 -3.566 9.226 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.638 -2.565 9.763 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.042 -1.501 11.485 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.480 -2.292 10.869 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.751 -4.449 11.442 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.014 -1.637 13.090 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.989 -2.404 14.681 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.715 -5.428 13.478 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.260 -4.532 14.899 1.00 0.00 H new ATOM 723 N GLU A 47 -5.996 1.040 4.005 1.00 0.00 N ATOM 724 CA GLU A 47 -4.557 0.869 3.649 1.00 0.00 C ATOM 725 C GLU A 47 -4.353 -0.544 3.098 1.00 0.00 C ATOM 726 O GLU A 47 -5.242 -1.367 3.157 1.00 0.00 O ATOM 727 CB GLU A 47 -3.696 1.062 4.903 1.00 0.00 C ATOM 728 CG GLU A 47 -3.558 2.555 5.206 1.00 0.00 C ATOM 729 CD GLU A 47 -2.662 2.749 6.431 1.00 0.00 C ATOM 730 OE1 GLU A 47 -2.824 2.002 7.382 1.00 0.00 O ATOM 731 OE2 GLU A 47 -1.831 3.641 6.398 1.00 0.00 O ATOM 0 HA GLU A 47 -4.267 1.605 2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.150 0.549 5.751 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.712 0.619 4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.133 3.073 4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.540 2.992 5.388 1.00 0.00 H new ATOM 738 N TYR A 48 -3.197 -0.830 2.554 1.00 0.00 N ATOM 739 CA TYR A 48 -2.937 -2.197 1.992 1.00 0.00 C ATOM 740 C TYR A 48 -1.551 -2.682 2.427 1.00 0.00 C ATOM 741 O TYR A 48 -0.558 -2.016 2.217 1.00 0.00 O ATOM 742 CB TYR A 48 -2.996 -2.138 0.466 1.00 0.00 C ATOM 743 CG TYR A 48 -4.397 -1.773 0.034 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.460 -2.663 0.280 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.641 -0.546 -0.614 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.768 -2.325 -0.120 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.947 -0.210 -1.013 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.011 -1.099 -0.767 1.00 0.00 C ATOM 749 OH TYR A 48 -8.291 -0.767 -1.160 1.00 0.00 O ATOM 0 H TYR A 48 -2.418 -0.176 2.473 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.694 -2.888 2.363 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.284 -1.402 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.712 -3.101 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.273 -3.604 0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.826 0.136 -0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.584 -3.007 0.070 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.134 0.731 -1.509 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.283 0.113 -1.591 1.00 0.00 H new ATOM 759 N ASN A 49 -1.474 -3.842 3.019 1.00 0.00 N ATOM 760 CA ASN A 49 -0.149 -4.366 3.454 1.00 0.00 C ATOM 761 C ASN A 49 0.600 -4.904 2.230 1.00 0.00 C ATOM 762 O ASN A 49 0.139 -5.798 1.548 1.00 0.00 O ATOM 763 CB ASN A 49 -0.354 -5.486 4.475 1.00 0.00 C ATOM 764 CG ASN A 49 0.975 -5.790 5.171 1.00 0.00 C ATOM 765 OD1 ASN A 49 2.006 -5.271 4.790 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.994 -6.615 6.181 1.00 0.00 N ATOM 0 H ASN A 49 -2.269 -4.448 3.220 1.00 0.00 H new ATOM 0 HA ASN A 49 0.434 -3.569 3.915 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.103 -5.190 5.210 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.730 -6.381 3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.874 -6.825 6.652 1.00 0.00 H new ATOM 0 HD22 ASN A 49 0.129 -7.050 6.500 1.00 0.00 H new ATOM 773 N ALA A 50 1.745 -4.349 1.938 1.00 0.00 N ATOM 774 CA ALA A 50 2.524 -4.798 0.748 1.00 0.00 C ATOM 775 C ALA A 50 2.793 -6.307 0.804 1.00 0.00 C ATOM 776 O ALA A 50 3.016 -6.938 -0.210 1.00 0.00 O ATOM 777 CB ALA A 50 3.858 -4.051 0.708 1.00 0.00 C ATOM 0 H ALA A 50 2.177 -3.598 2.477 1.00 0.00 H new ATOM 0 HA ALA A 50 1.942 -4.583 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.431 -4.376 -0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.673 -2.979 0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.422 -4.265 1.616 1.00 0.00 H new ATOM 783 N ASN A 51 2.793 -6.894 1.969 1.00 0.00 N ATOM 784 CA ASN A 51 3.070 -8.358 2.057 1.00 0.00 C ATOM 785 C ASN A 51 1.889 -9.153 1.489 1.00 0.00 C ATOM 786 O ASN A 51 2.023 -10.306 1.128 1.00 0.00 O ATOM 787 CB ASN A 51 3.315 -8.750 3.521 1.00 0.00 C ATOM 788 CG ASN A 51 1.995 -8.746 4.299 1.00 0.00 C ATOM 789 OD1 ASN A 51 1.895 -9.349 5.351 1.00 0.00 O ATOM 790 ND2 ASN A 51 0.974 -8.089 3.827 1.00 0.00 N ATOM 0 H ASN A 51 2.615 -6.428 2.859 1.00 0.00 H new ATOM 0 HA ASN A 51 3.960 -8.589 1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.770 -9.739 3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.017 -8.053 3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.092 -8.080 4.339 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.057 -7.583 2.945 1.00 0.00 H new ATOM 797 N SER A 52 0.730 -8.553 1.414 1.00 0.00 N ATOM 798 CA SER A 52 -0.461 -9.279 0.878 1.00 0.00 C ATOM 799 C SER A 52 -0.570 -9.062 -0.635 1.00 0.00 C ATOM 800 O SER A 52 -1.213 -9.822 -1.332 1.00 0.00 O ATOM 801 CB SER A 52 -1.718 -8.749 1.562 1.00 0.00 C ATOM 802 OG SER A 52 -1.760 -9.224 2.901 1.00 0.00 O ATOM 0 H SER A 52 0.556 -7.590 1.701 1.00 0.00 H new ATOM 0 HA SER A 52 -0.354 -10.346 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.720 -7.659 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.606 -9.075 1.020 1.00 0.00 H new ATOM 0 HG SER A 52 -2.482 -9.880 2.993 1.00 0.00 H new ATOM 808 N LEU A 53 0.049 -8.034 -1.151 1.00 0.00 N ATOM 809 CA LEU A 53 -0.031 -7.780 -2.619 1.00 0.00 C ATOM 810 C LEU A 53 0.724 -8.900 -3.367 1.00 0.00 C ATOM 811 O LEU A 53 1.688 -9.420 -2.843 1.00 0.00 O ATOM 812 CB LEU A 53 0.629 -6.431 -2.936 1.00 0.00 C ATOM 813 CG LEU A 53 -0.092 -5.294 -2.201 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.607 -3.971 -2.526 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.564 -5.218 -2.647 1.00 0.00 C ATOM 0 H LEU A 53 0.604 -7.362 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.075 -7.762 -2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.678 -6.455 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.604 -6.251 -4.011 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.060 -5.482 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.102 -3.156 -2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.646 -4.019 -2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.571 -3.795 -3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.063 -4.407 -2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.610 -5.033 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.062 -6.160 -2.420 1.00 0.00 H new ATOM 827 N PRO A 54 0.291 -9.246 -4.572 1.00 0.00 N ATOM 828 CA PRO A 54 0.975 -10.301 -5.349 1.00 0.00 C ATOM 829 C PRO A 54 2.449 -9.919 -5.554 1.00 0.00 C ATOM 830 O PRO A 54 3.007 -9.142 -4.806 1.00 0.00 O ATOM 831 CB PRO A 54 0.214 -10.366 -6.696 1.00 0.00 C ATOM 832 CG PRO A 54 -0.884 -9.263 -6.665 1.00 0.00 C ATOM 833 CD PRO A 54 -0.879 -8.643 -5.250 1.00 0.00 C ATOM 0 HA PRO A 54 0.970 -11.268 -4.847 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.897 -10.205 -7.530 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.234 -11.350 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.683 -8.501 -7.418 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.861 -9.688 -6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.793 -7.557 -5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.803 -8.868 -4.717 1.00 0.00 H new ATOM 841 N VAL A 55 3.081 -10.463 -6.561 1.00 0.00 N ATOM 842 CA VAL A 55 4.516 -10.136 -6.818 1.00 0.00 C ATOM 843 C VAL A 55 4.608 -8.972 -7.809 1.00 0.00 C ATOM 844 O VAL A 55 5.426 -8.086 -7.664 1.00 0.00 O ATOM 845 CB VAL A 55 5.214 -11.361 -7.411 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.718 -11.096 -7.506 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.967 -12.573 -6.511 1.00 0.00 C ATOM 0 H VAL A 55 2.664 -11.122 -7.219 1.00 0.00 H new ATOM 0 HA VAL A 55 4.998 -9.854 -5.882 1.00 0.00 H new ATOM 0 HB VAL A 55 4.816 -11.559 -8.406 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.215 -11.969 -7.929 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.895 -10.232 -8.146 1.00 0.00 H new ATOM 0 HG13 VAL A 55 7.116 -10.898 -6.511 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.464 -13.447 -6.933 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.365 -12.374 -5.516 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.896 -12.763 -6.442 1.00 0.00 H new ATOM 857 N GLU A 56 3.779 -8.969 -8.817 1.00 0.00 N ATOM 858 CA GLU A 56 3.826 -7.863 -9.817 1.00 0.00 C ATOM 859 C GLU A 56 3.600 -6.524 -9.113 1.00 0.00 C ATOM 860 O GLU A 56 4.223 -5.531 -9.433 1.00 0.00 O ATOM 861 CB GLU A 56 2.738 -8.074 -10.876 1.00 0.00 C ATOM 862 CG GLU A 56 1.418 -8.456 -10.200 1.00 0.00 C ATOM 863 CD GLU A 56 0.333 -8.631 -11.264 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.607 -8.338 -12.415 1.00 0.00 O ATOM 865 OE2 GLU A 56 -0.754 -9.056 -10.908 1.00 0.00 O ATOM 0 H GLU A 56 3.072 -9.683 -8.992 1.00 0.00 H new ATOM 0 HA GLU A 56 4.803 -7.859 -10.300 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.607 -7.164 -11.461 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.041 -8.858 -11.570 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.540 -9.380 -9.635 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.124 -7.684 -9.489 1.00 0.00 H new ATOM 872 N ALA A 57 2.712 -6.485 -8.159 1.00 0.00 N ATOM 873 CA ALA A 57 2.448 -5.209 -7.439 1.00 0.00 C ATOM 874 C ALA A 57 3.531 -4.988 -6.381 1.00 0.00 C ATOM 875 O ALA A 57 4.038 -3.895 -6.217 1.00 0.00 O ATOM 876 CB ALA A 57 1.075 -5.283 -6.765 1.00 0.00 C ATOM 0 H ALA A 57 2.158 -7.282 -7.847 1.00 0.00 H new ATOM 0 HA ALA A 57 2.461 -4.379 -8.146 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.878 -4.350 -6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.306 -5.441 -7.522 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.062 -6.111 -6.056 1.00 0.00 H new ATOM 882 N LYS A 58 3.893 -6.017 -5.664 1.00 0.00 N ATOM 883 CA LYS A 58 4.944 -5.863 -4.621 1.00 0.00 C ATOM 884 C LYS A 58 6.246 -5.397 -5.276 1.00 0.00 C ATOM 885 O LYS A 58 6.723 -4.310 -5.026 1.00 0.00 O ATOM 886 CB LYS A 58 5.173 -7.208 -3.927 1.00 0.00 C ATOM 887 CG LYS A 58 6.161 -7.028 -2.767 1.00 0.00 C ATOM 888 CD LYS A 58 6.411 -8.376 -2.072 1.00 0.00 C ATOM 889 CE LYS A 58 5.292 -8.672 -1.068 1.00 0.00 C ATOM 890 NZ LYS A 58 5.629 -9.904 -0.301 1.00 0.00 N ATOM 0 H LYS A 58 3.506 -6.956 -5.756 1.00 0.00 H new ATOM 0 HA LYS A 58 4.623 -5.125 -3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.227 -7.602 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.562 -7.935 -4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.102 -6.622 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.765 -6.308 -2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.462 -9.172 -2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.373 -8.356 -1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.166 -7.830 -0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.345 -8.803 -1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.809 -10.193 0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.877 -10.668 -0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.437 -9.713 0.326 1.00 0.00 H new ATOM 904 N ALA A 59 6.824 -6.212 -6.116 1.00 0.00 N ATOM 905 CA ALA A 59 8.093 -5.811 -6.786 1.00 0.00 C ATOM 906 C ALA A 59 7.933 -4.417 -7.394 1.00 0.00 C ATOM 907 O ALA A 59 8.794 -3.570 -7.266 1.00 0.00 O ATOM 908 CB ALA A 59 8.425 -6.816 -7.892 1.00 0.00 C ATOM 0 H ALA A 59 6.473 -7.136 -6.367 1.00 0.00 H new ATOM 0 HA ALA A 59 8.900 -5.796 -6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.353 -6.523 -8.383 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.541 -7.809 -7.458 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.617 -6.832 -8.624 1.00 0.00 H new ATOM 914 N ALA A 60 6.836 -4.170 -8.057 1.00 0.00 N ATOM 915 CA ALA A 60 6.625 -2.829 -8.674 1.00 0.00 C ATOM 916 C ALA A 60 6.506 -1.775 -7.573 1.00 0.00 C ATOM 917 O ALA A 60 6.895 -0.637 -7.745 1.00 0.00 O ATOM 918 CB ALA A 60 5.340 -2.848 -9.505 1.00 0.00 C ATOM 0 H ALA A 60 6.078 -4.838 -8.198 1.00 0.00 H new ATOM 0 HA ALA A 60 7.470 -2.587 -9.318 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.184 -1.868 -9.957 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.425 -3.600 -10.290 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.494 -3.089 -8.861 1.00 0.00 H new ATOM 924 N LEU A 61 5.974 -2.144 -6.441 1.00 0.00 N ATOM 925 CA LEU A 61 5.836 -1.162 -5.330 1.00 0.00 C ATOM 926 C LEU A 61 7.229 -0.686 -4.905 1.00 0.00 C ATOM 927 O LEU A 61 7.400 0.421 -4.435 1.00 0.00 O ATOM 928 CB LEU A 61 5.128 -1.832 -4.143 1.00 0.00 C ATOM 929 CG LEU A 61 4.807 -0.792 -3.048 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.492 -0.072 -3.366 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.673 -1.500 -1.695 1.00 0.00 C ATOM 0 H LEU A 61 5.629 -3.082 -6.238 1.00 0.00 H new ATOM 0 HA LEU A 61 5.247 -0.307 -5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.208 -2.308 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.760 -2.619 -3.732 1.00 0.00 H new ATOM 0 HG LEU A 61 5.616 -0.062 -3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.279 0.658 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.579 0.438 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.681 -0.799 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.446 -0.766 -0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.868 -2.234 -1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.609 -2.004 -1.454 1.00 0.00 H new