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 Set 1.1: A 33 GLN : amide:sc= -2.78! K(o=-21!,f=-14) USER MOD Set 1.2: A 49 ASN : amide:sc= -8.89! C(o=-21!,f=-25!) USER MOD Set 1.3: A 51 ASN : amide:sc= -9.22! C(o=-21!,f=-26!) USER MOD Set 1.4: A 52 SER OG : rot 57:sc= 0.226 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= -0.623 X(o=-0.62,f=-0.87) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -10:sc= 0.289! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= -0.136 (180deg=-0.845) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.279 (180deg=-1.44!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -2 K(o=-2,f=-0.48) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.977 -0.321 4.342 1.00 0.00 N ATOM 55 CA TRP A 4 1.571 -0.362 3.831 1.00 0.00 C ATOM 56 C TRP A 4 1.494 0.447 2.537 1.00 0.00 C ATOM 57 O TRP A 4 2.434 1.119 2.160 1.00 0.00 O ATOM 58 CB TRP A 4 0.622 0.237 4.871 1.00 0.00 C ATOM 59 CG TRP A 4 0.661 -0.590 6.116 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.673 -0.584 7.014 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.325 -1.542 6.614 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.373 -1.465 8.037 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.154 -2.081 7.839 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.581 -1.988 6.133 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.583 -3.030 8.561 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.325 -2.943 6.859 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.826 -3.462 8.070 1.00 0.00 C ATOM 0 HA TRP A 4 1.278 -1.395 3.641 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.912 1.264 5.094 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.393 0.271 4.476 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.570 0.013 6.943 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.978 -1.638 8.839 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.971 -1.595 5.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.198 -3.426 9.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.281 -3.277 6.484 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.400 -4.192 8.621 1.00 0.00 H new ATOM 78 N VAL A 5 0.385 0.384 1.846 1.00 0.00 N ATOM 79 CA VAL A 5 0.244 1.143 0.566 1.00 0.00 C ATOM 80 C VAL A 5 -1.169 1.724 0.472 1.00 0.00 C ATOM 81 O VAL A 5 -2.126 1.127 0.926 1.00 0.00 O ATOM 82 CB VAL A 5 0.494 0.191 -0.608 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.775 0.999 -1.874 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.700 -0.698 -0.295 1.00 0.00 C ATOM 0 H VAL A 5 -0.433 -0.163 2.114 1.00 0.00 H new ATOM 0 HA VAL A 5 0.967 1.958 0.535 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.388 -0.430 -0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.952 0.319 -2.707 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.083 1.633 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.656 1.622 -1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.879 -1.376 -1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.581 -0.075 -0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.501 -1.277 0.607 1.00 0.00 H new ATOM 94 N SER A 6 -1.309 2.887 -0.112 1.00 0.00 N ATOM 95 CA SER A 6 -2.661 3.514 -0.236 1.00 0.00 C ATOM 96 C SER A 6 -3.241 3.199 -1.633 1.00 0.00 C ATOM 97 O SER A 6 -2.487 3.014 -2.566 1.00 0.00 O ATOM 98 CB SER A 6 -2.514 5.031 -0.071 1.00 0.00 C ATOM 99 OG SER A 6 -2.416 5.344 1.312 1.00 0.00 O ATOM 0 H SER A 6 -0.543 3.431 -0.510 1.00 0.00 H new ATOM 0 HA SER A 6 -3.331 3.121 0.529 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.627 5.382 -0.599 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.370 5.541 -0.512 1.00 0.00 H new ATOM 0 HG SER A 6 -2.320 6.313 1.422 1.00 0.00 H new ATOM 105 N PRO A 7 -4.559 3.154 -1.757 1.00 0.00 N ATOM 106 CA PRO A 7 -5.197 2.872 -3.060 1.00 0.00 C ATOM 107 C PRO A 7 -4.681 3.849 -4.129 1.00 0.00 C ATOM 108 O PRO A 7 -4.365 3.461 -5.236 1.00 0.00 O ATOM 109 CB PRO A 7 -6.715 3.056 -2.811 1.00 0.00 C ATOM 110 CG PRO A 7 -6.903 3.394 -1.302 1.00 0.00 C ATOM 111 CD PRO A 7 -5.507 3.373 -0.642 1.00 0.00 C ATOM 0 HA PRO A 7 -4.972 1.871 -3.428 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.112 3.856 -3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.259 2.148 -3.072 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.368 4.373 -1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.563 2.668 -0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.300 4.311 -0.127 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.433 2.578 0.100 1.00 0.00 H new ATOM 119 N LYS A 8 -4.604 5.111 -3.808 1.00 0.00 N ATOM 120 CA LYS A 8 -4.119 6.107 -4.807 1.00 0.00 C ATOM 121 C LYS A 8 -2.689 5.764 -5.232 1.00 0.00 C ATOM 122 O LYS A 8 -2.252 6.114 -6.312 1.00 0.00 O ATOM 123 CB LYS A 8 -4.144 7.505 -4.185 1.00 0.00 C ATOM 124 CG LYS A 8 -3.551 7.445 -2.776 1.00 0.00 C ATOM 125 CD LYS A 8 -3.231 8.861 -2.291 1.00 0.00 C ATOM 126 CE LYS A 8 -4.527 9.663 -2.148 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.271 10.876 -1.322 1.00 0.00 N ATOM 0 H LYS A 8 -4.856 5.496 -2.898 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.769 6.083 -5.682 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.574 8.200 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.167 7.879 -4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.255 6.967 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.646 6.837 -2.777 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.711 8.819 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.562 9.355 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.899 9.951 -3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.298 9.049 -1.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.151 11.422 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.935 10.590 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.548 11.464 -1.784 1.00 0.00 H new ATOM 141 N GLU A 9 -1.952 5.085 -4.395 1.00 0.00 N ATOM 142 CA GLU A 9 -0.549 4.726 -4.757 1.00 0.00 C ATOM 143 C GLU A 9 -0.548 3.443 -5.591 1.00 0.00 C ATOM 144 O GLU A 9 0.338 3.212 -6.390 1.00 0.00 O ATOM 145 CB GLU A 9 0.265 4.505 -3.480 1.00 0.00 C ATOM 146 CG GLU A 9 0.585 5.857 -2.837 1.00 0.00 C ATOM 147 CD GLU A 9 1.635 6.586 -3.677 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.690 6.014 -3.898 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.367 7.704 -4.086 1.00 0.00 O ATOM 0 H GLU A 9 -2.259 4.763 -3.477 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.105 5.535 -5.337 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.295 3.882 -2.782 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.188 3.973 -3.712 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.320 6.460 -2.764 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.954 5.711 -1.822 1.00 0.00 H new ATOM 156 N LEU A 10 -1.534 2.606 -5.415 1.00 0.00 N ATOM 157 CA LEU A 10 -1.589 1.340 -6.202 1.00 0.00 C ATOM 158 C LEU A 10 -2.184 1.630 -7.581 1.00 0.00 C ATOM 159 O LEU A 10 -1.965 0.900 -8.528 1.00 0.00 O ATOM 160 CB LEU A 10 -2.473 0.323 -5.470 1.00 0.00 C ATOM 161 CG LEU A 10 -1.822 -0.084 -4.138 1.00 0.00 C ATOM 162 CD1 LEU A 10 -2.873 -0.735 -3.235 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.681 -1.087 -4.377 1.00 0.00 C ATOM 0 H LEU A 10 -2.304 2.744 -4.760 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.584 0.934 -6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.458 0.752 -5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.621 -0.558 -6.095 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.417 0.810 -3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.412 -1.024 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.678 -0.026 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.278 -1.620 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.233 -1.363 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.076 -1.979 -4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.076 -0.631 -5.015 1.00 0.00 H new ATOM 175 N ALA A 11 -2.946 2.685 -7.692 1.00 0.00 N ATOM 176 CA ALA A 11 -3.568 3.045 -9.002 1.00 0.00 C ATOM 177 C ALA A 11 -2.494 3.398 -10.044 1.00 0.00 C ATOM 178 O ALA A 11 -2.724 4.220 -10.909 1.00 0.00 O ATOM 179 CB ALA A 11 -4.493 4.248 -8.806 1.00 0.00 C ATOM 0 H ALA A 11 -3.167 3.319 -6.924 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.133 2.186 -9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.950 4.515 -9.759 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.273 3.994 -8.088 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.916 5.093 -8.431 1.00 0.00 H new ATOM 185 N ASN A 12 -1.323 2.808 -9.978 1.00 0.00 N ATOM 186 CA ASN A 12 -0.258 3.147 -10.976 1.00 0.00 C ATOM 187 C ASN A 12 0.579 1.909 -11.316 1.00 0.00 C ATOM 188 O ASN A 12 1.380 1.934 -12.228 1.00 0.00 O ATOM 189 CB ASN A 12 0.654 4.227 -10.393 1.00 0.00 C ATOM 190 CG ASN A 12 -0.164 5.488 -10.107 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.680 6.110 -11.014 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.304 5.895 -8.875 1.00 0.00 N ATOM 0 H ASN A 12 -1.060 2.111 -9.281 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.735 3.509 -11.887 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.120 3.868 -9.476 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.459 4.454 -11.092 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.847 6.735 -8.674 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.129 5.373 -8.113 1.00 0.00 H new ATOM 199 N LEU A 13 0.402 0.821 -10.613 1.00 0.00 N ATOM 200 CA LEU A 13 1.197 -0.397 -10.942 1.00 0.00 C ATOM 201 C LEU A 13 0.552 -1.071 -12.170 1.00 0.00 C ATOM 202 O LEU A 13 -0.647 -0.992 -12.326 1.00 0.00 O ATOM 203 CB LEU A 13 1.173 -1.365 -9.749 1.00 0.00 C ATOM 204 CG LEU A 13 1.513 -0.620 -8.450 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.768 -1.640 -7.340 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.771 0.234 -8.645 1.00 0.00 C ATOM 0 H LEU A 13 -0.250 0.724 -9.835 1.00 0.00 H new ATOM 0 HA LEU A 13 2.232 -0.129 -11.157 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.188 -1.825 -9.665 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.889 -2.171 -9.912 1.00 0.00 H new ATOM 0 HG LEU A 13 0.679 0.028 -8.181 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.010 -1.118 -6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.875 -2.247 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.601 -2.284 -7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.003 0.758 -7.718 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.608 -0.408 -8.918 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.598 0.961 -9.439 1.00 0.00 H new ATOM 218 N PRO A 14 1.338 -1.711 -13.020 1.00 0.00 N ATOM 219 CA PRO A 14 0.781 -2.371 -14.218 1.00 0.00 C ATOM 220 C PRO A 14 -0.268 -3.422 -13.820 1.00 0.00 C ATOM 221 O PRO A 14 -1.435 -3.304 -14.139 1.00 0.00 O ATOM 222 CB PRO A 14 1.998 -3.028 -14.917 1.00 0.00 C ATOM 223 CG PRO A 14 3.240 -2.784 -14.011 1.00 0.00 C ATOM 224 CD PRO A 14 2.807 -1.836 -12.874 1.00 0.00 C ATOM 0 HA PRO A 14 0.270 -1.668 -14.876 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.830 -4.096 -15.059 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.153 -2.596 -15.906 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.609 -3.726 -13.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.054 -2.344 -14.587 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.074 -2.242 -11.898 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.297 -0.866 -12.961 1.00 0.00 H new ATOM 232 N GLY A 15 0.147 -4.453 -13.139 1.00 0.00 N ATOM 233 CA GLY A 15 -0.808 -5.525 -12.728 1.00 0.00 C ATOM 234 C GLY A 15 -2.095 -4.908 -12.175 1.00 0.00 C ATOM 235 O GLY A 15 -3.178 -5.420 -12.383 1.00 0.00 O ATOM 0 H GLY A 15 1.113 -4.602 -12.847 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.040 -6.162 -13.582 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.348 -6.161 -11.972 1.00 0.00 H new ATOM 239 N LEU A 16 -1.989 -3.818 -11.464 1.00 0.00 N ATOM 240 CA LEU A 16 -3.209 -3.171 -10.885 1.00 0.00 C ATOM 241 C LEU A 16 -3.715 -2.082 -11.857 1.00 0.00 C ATOM 242 O LEU A 16 -2.920 -1.492 -12.558 1.00 0.00 O ATOM 243 CB LEU A 16 -2.825 -2.525 -9.548 1.00 0.00 C ATOM 244 CG LEU A 16 -2.050 -3.530 -8.688 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.829 -2.931 -7.298 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.846 -4.837 -8.564 1.00 0.00 C ATOM 0 H LEU A 16 -1.110 -3.344 -11.257 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.995 -3.910 -10.731 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.216 -1.638 -9.724 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.721 -2.197 -9.021 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.089 -3.744 -9.156 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.278 -3.640 -6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.258 -2.007 -7.387 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.793 -2.719 -6.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.289 -5.546 -7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.810 -4.633 -8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.006 -5.261 -9.555 1.00 0.00 H new ATOM 258 N PRO A 17 -5.013 -1.825 -11.884 1.00 0.00 N ATOM 259 CA PRO A 17 -5.564 -0.790 -12.782 1.00 0.00 C ATOM 260 C PRO A 17 -4.849 0.550 -12.538 1.00 0.00 C ATOM 261 O PRO A 17 -4.030 0.675 -11.648 1.00 0.00 O ATOM 262 CB PRO A 17 -7.068 -0.706 -12.425 1.00 0.00 C ATOM 263 CG PRO A 17 -7.341 -1.751 -11.304 1.00 0.00 C ATOM 264 CD PRO A 17 -6.024 -2.518 -11.053 1.00 0.00 C ATOM 0 HA PRO A 17 -5.423 -1.027 -13.836 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.326 0.297 -12.085 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.682 -0.914 -13.301 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.676 -1.256 -10.392 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.133 -2.437 -11.604 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.750 -2.497 -9.998 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.117 -3.566 -11.337 1.00 0.00 H new ATOM 272 N LYS A 18 -5.155 1.548 -13.325 1.00 0.00 N ATOM 273 CA LYS A 18 -4.500 2.883 -13.154 1.00 0.00 C ATOM 274 C LYS A 18 -5.425 3.813 -12.367 1.00 0.00 C ATOM 275 O LYS A 18 -5.158 4.990 -12.222 1.00 0.00 O ATOM 276 CB LYS A 18 -4.225 3.488 -14.532 1.00 0.00 C ATOM 277 CG LYS A 18 -3.636 2.414 -15.451 1.00 0.00 C ATOM 278 CD LYS A 18 -2.973 3.076 -16.660 1.00 0.00 C ATOM 279 CE LYS A 18 -4.033 3.800 -17.493 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.466 4.142 -18.829 1.00 0.00 N ATOM 0 H LYS A 18 -5.834 1.497 -14.084 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.563 2.762 -12.610 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.147 3.882 -14.959 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.533 4.325 -14.442 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.906 1.816 -14.906 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.421 1.734 -15.782 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.211 3.782 -16.329 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.469 2.325 -17.268 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.913 3.168 -17.610 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.357 4.706 -16.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.186 4.634 -19.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.639 4.760 -18.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.177 3.270 -19.317 1.00 0.00 H new ATOM 294 N THR A 19 -6.514 3.292 -11.861 1.00 0.00 N ATOM 295 CA THR A 19 -7.475 4.134 -11.079 1.00 0.00 C ATOM 296 C THR A 19 -7.841 3.411 -9.781 1.00 0.00 C ATOM 297 O THR A 19 -8.189 2.248 -9.784 1.00 0.00 O ATOM 298 CB THR A 19 -8.741 4.359 -11.910 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.562 3.202 -11.841 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.355 4.629 -13.366 1.00 0.00 C ATOM 0 H THR A 19 -6.782 2.312 -11.956 1.00 0.00 H new ATOM 0 HA THR A 19 -7.016 5.094 -10.845 1.00 0.00 H new ATOM 0 HB THR A 19 -9.288 5.216 -11.517 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.067 2.475 -11.409 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.256 4.789 -13.958 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.725 5.517 -13.417 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.808 3.773 -13.762 1.00 0.00 H new ATOM 308 N SER A 20 -7.762 4.092 -8.671 1.00 0.00 N ATOM 309 CA SER A 20 -8.103 3.445 -7.374 1.00 0.00 C ATOM 310 C SER A 20 -9.485 2.798 -7.474 1.00 0.00 C ATOM 311 O SER A 20 -9.762 1.803 -6.835 1.00 0.00 O ATOM 312 CB SER A 20 -8.116 4.499 -6.265 1.00 0.00 C ATOM 313 OG SER A 20 -9.018 5.540 -6.618 1.00 0.00 O ATOM 0 H SER A 20 -7.476 5.069 -8.607 1.00 0.00 H new ATOM 0 HA SER A 20 -7.359 2.682 -7.144 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.417 4.046 -5.320 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.114 4.904 -6.120 1.00 0.00 H new ATOM 0 HG SER A 20 -9.030 6.216 -5.909 1.00 0.00 H new ATOM 319 N ALA A 21 -10.355 3.354 -8.268 1.00 0.00 N ATOM 320 CA ALA A 21 -11.716 2.765 -8.404 1.00 0.00 C ATOM 321 C ALA A 21 -11.592 1.287 -8.772 1.00 0.00 C ATOM 322 O ALA A 21 -12.367 0.460 -8.332 1.00 0.00 O ATOM 323 CB ALA A 21 -12.488 3.503 -9.501 1.00 0.00 C ATOM 0 H ALA A 21 -10.184 4.189 -8.828 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.251 2.863 -7.460 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.484 3.071 -9.599 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.575 4.557 -9.239 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.956 3.407 -10.448 1.00 0.00 H new ATOM 329 N GLY A 22 -10.621 0.948 -9.571 1.00 0.00 N ATOM 330 CA GLY A 22 -10.443 -0.478 -9.966 1.00 0.00 C ATOM 331 C GLY A 22 -9.745 -1.234 -8.834 1.00 0.00 C ATOM 332 O GLY A 22 -10.043 -2.380 -8.565 1.00 0.00 O ATOM 0 H GLY A 22 -9.942 1.596 -9.969 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.411 -0.932 -10.179 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.853 -0.543 -10.880 1.00 0.00 H new ATOM 336 N VAL A 23 -8.820 -0.601 -8.165 1.00 0.00 N ATOM 337 CA VAL A 23 -8.108 -1.288 -7.051 1.00 0.00 C ATOM 338 C VAL A 23 -9.095 -1.575 -5.919 1.00 0.00 C ATOM 339 O VAL A 23 -9.256 -2.702 -5.497 1.00 0.00 O ATOM 340 CB VAL A 23 -6.983 -0.390 -6.528 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.221 -1.123 -5.423 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.024 -0.055 -7.672 1.00 0.00 C ATOM 0 H VAL A 23 -8.527 0.360 -8.341 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.685 -2.224 -7.415 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.408 0.531 -6.129 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.420 -0.486 -5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.904 -1.363 -4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.796 -2.043 -5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.223 0.584 -7.300 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.598 -0.976 -8.071 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.567 0.465 -8.461 1.00 0.00 H new ATOM 352 N ILE A 24 -9.758 -0.566 -5.424 1.00 0.00 N ATOM 353 CA ILE A 24 -10.735 -0.788 -4.322 1.00 0.00 C ATOM 354 C ILE A 24 -11.808 -1.772 -4.793 1.00 0.00 C ATOM 355 O ILE A 24 -12.172 -2.690 -4.087 1.00 0.00 O ATOM 356 CB ILE A 24 -11.371 0.549 -3.928 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.253 1.543 -3.584 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.279 0.354 -2.706 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.844 2.817 -2.972 1.00 0.00 C ATOM 0 H ILE A 24 -9.665 0.401 -5.735 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.228 -1.205 -3.452 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.969 0.931 -4.755 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.553 1.086 -2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.688 1.791 -4.483 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.728 1.308 -2.431 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.065 -0.361 -2.947 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.689 -0.024 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.040 3.513 -2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.525 3.281 -3.685 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.388 2.565 -2.062 1.00 0.00 H new ATOM 371 N TYR A 25 -12.313 -1.599 -5.984 1.00 0.00 N ATOM 372 CA TYR A 25 -13.351 -2.542 -6.487 1.00 0.00 C ATOM 373 C TYR A 25 -12.754 -3.949 -6.536 1.00 0.00 C ATOM 374 O TYR A 25 -13.381 -4.917 -6.153 1.00 0.00 O ATOM 375 CB TYR A 25 -13.796 -2.118 -7.891 1.00 0.00 C ATOM 376 CG TYR A 25 -14.689 -3.186 -8.485 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.014 -3.326 -8.031 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.193 -4.043 -9.487 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.844 -4.324 -8.581 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.023 -5.039 -10.036 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.348 -5.180 -9.583 1.00 0.00 C ATOM 382 OH TYR A 25 -17.162 -6.157 -10.121 1.00 0.00 O ATOM 0 H TYR A 25 -12.054 -0.851 -6.627 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.216 -2.531 -5.824 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.330 -1.169 -7.843 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.925 -1.962 -8.528 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.394 -2.670 -7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.176 -3.936 -9.834 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.861 -4.432 -8.234 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.643 -5.695 -10.805 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.665 -6.659 -10.801 1.00 0.00 H new ATOM 392 N VAL A 26 -11.543 -4.066 -7.004 1.00 0.00 N ATOM 393 CA VAL A 26 -10.894 -5.403 -7.078 1.00 0.00 C ATOM 394 C VAL A 26 -10.466 -5.836 -5.674 1.00 0.00 C ATOM 395 O VAL A 26 -10.293 -7.008 -5.403 1.00 0.00 O ATOM 396 CB VAL A 26 -9.666 -5.321 -7.994 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.851 -6.613 -7.893 1.00 0.00 C ATOM 398 CG2 VAL A 26 -10.125 -5.125 -9.442 1.00 0.00 C ATOM 0 H VAL A 26 -10.973 -3.290 -7.340 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.596 -6.132 -7.482 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.045 -4.480 -7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.981 -6.546 -8.546 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.522 -6.756 -6.864 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.469 -7.458 -8.197 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.254 -5.066 -10.095 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.748 -5.967 -9.743 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.700 -4.202 -9.520 1.00 0.00 H new ATOM 408 N ALA A 27 -10.300 -4.903 -4.776 1.00 0.00 N ATOM 409 CA ALA A 27 -9.891 -5.276 -3.394 1.00 0.00 C ATOM 410 C ALA A 27 -10.896 -6.283 -2.840 1.00 0.00 C ATOM 411 O ALA A 27 -10.562 -7.134 -2.042 1.00 0.00 O ATOM 412 CB ALA A 27 -9.865 -4.031 -2.504 1.00 0.00 C ATOM 0 H ALA A 27 -10.429 -3.904 -4.939 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.894 -5.716 -3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.565 -4.312 -1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.153 -3.310 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.858 -3.583 -2.476 1.00 0.00 H new ATOM 418 N LYS A 28 -12.125 -6.198 -3.266 1.00 0.00 N ATOM 419 CA LYS A 28 -13.149 -7.159 -2.773 1.00 0.00 C ATOM 420 C LYS A 28 -12.865 -8.534 -3.382 1.00 0.00 C ATOM 421 O LYS A 28 -13.138 -9.560 -2.790 1.00 0.00 O ATOM 422 CB LYS A 28 -14.544 -6.681 -3.193 1.00 0.00 C ATOM 423 CG LYS A 28 -14.641 -5.164 -3.015 1.00 0.00 C ATOM 424 CD LYS A 28 -14.264 -4.791 -1.579 1.00 0.00 C ATOM 425 CE LYS A 28 -14.696 -3.351 -1.296 1.00 0.00 C ATOM 426 NZ LYS A 28 -16.182 -3.259 -1.340 1.00 0.00 N ATOM 0 H LYS A 28 -12.464 -5.505 -3.934 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.110 -7.223 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.734 -6.948 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.306 -7.177 -2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.977 -4.662 -3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.653 -4.826 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.746 -5.471 -0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.188 -4.894 -1.436 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.331 -3.036 -0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.258 -2.677 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.502 -2.497 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.488 -3.054 -2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.595 -4.162 -1.030 1.00 0.00 H new ATOM 440 N LYS A 29 -12.313 -8.557 -4.565 1.00 0.00 N ATOM 441 CA LYS A 29 -12.003 -9.856 -5.225 1.00 0.00 C ATOM 442 C LYS A 29 -10.927 -10.591 -4.416 1.00 0.00 C ATOM 443 O LYS A 29 -10.558 -11.707 -4.725 1.00 0.00 O ATOM 444 CB LYS A 29 -11.494 -9.590 -6.649 1.00 0.00 C ATOM 445 CG LYS A 29 -11.645 -10.858 -7.501 1.00 0.00 C ATOM 446 CD LYS A 29 -11.222 -10.573 -8.953 1.00 0.00 C ATOM 447 CE LYS A 29 -9.699 -10.686 -9.093 1.00 0.00 C ATOM 448 NZ LYS A 29 -9.258 -12.044 -8.667 1.00 0.00 N ATOM 0 H LYS A 29 -12.063 -7.728 -5.104 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.901 -10.472 -5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.055 -8.770 -7.098 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.449 -9.283 -6.620 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.033 -11.659 -7.086 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.679 -11.201 -7.476 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.710 -11.278 -9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.548 -9.575 -9.245 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.404 -10.504 -10.126 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.210 -9.926 -8.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.394 -12.306 -9.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.063 -12.041 -7.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.008 -12.734 -8.874 1.00 0.00 H new ATOM 462 N GLN A 30 -10.424 -9.970 -3.382 1.00 0.00 N ATOM 463 CA GLN A 30 -9.371 -10.619 -2.544 1.00 0.00 C ATOM 464 C GLN A 30 -9.473 -10.086 -1.114 1.00 0.00 C ATOM 465 O GLN A 30 -9.760 -10.816 -0.186 1.00 0.00 O ATOM 466 CB GLN A 30 -7.989 -10.290 -3.113 1.00 0.00 C ATOM 467 CG GLN A 30 -7.845 -10.916 -4.501 1.00 0.00 C ATOM 468 CD GLN A 30 -6.380 -10.862 -4.938 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.618 -11.766 -4.662 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.952 -9.829 -5.612 1.00 0.00 N ATOM 0 H GLN A 30 -10.699 -9.035 -3.080 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.514 -11.700 -2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.857 -9.210 -3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.212 -10.669 -2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.192 -11.949 -4.483 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.469 -10.383 -5.218 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.593 -9.070 -5.843 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.977 -9.781 -5.907 1.00 0.00 H new ATOM 479 N GLY A 31 -9.251 -8.811 -0.932 1.00 0.00 N ATOM 480 CA GLY A 31 -9.344 -8.214 0.434 1.00 0.00 C ATOM 481 C GLY A 31 -7.971 -8.226 1.105 1.00 0.00 C ATOM 482 O GLY A 31 -7.812 -8.730 2.199 1.00 0.00 O ATOM 0 H GLY A 31 -9.008 -8.154 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.717 -7.192 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.058 -8.775 1.037 1.00 0.00 H new ATOM 486 N TRP A 32 -6.974 -7.671 0.468 1.00 0.00 N ATOM 487 CA TRP A 32 -5.621 -7.654 1.088 1.00 0.00 C ATOM 488 C TRP A 32 -5.727 -7.135 2.525 1.00 0.00 C ATOM 489 O TRP A 32 -6.603 -6.356 2.849 1.00 0.00 O ATOM 490 CB TRP A 32 -4.692 -6.735 0.291 1.00 0.00 C ATOM 491 CG TRP A 32 -4.745 -7.088 -1.159 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.475 -8.309 -1.674 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.034 -6.220 -2.293 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.606 -8.256 -3.051 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.944 -6.991 -3.483 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.372 -4.851 -2.404 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.179 -6.422 -4.744 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.607 -4.275 -3.670 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.510 -5.059 -4.837 1.00 0.00 C ATOM 0 H TRP A 32 -7.039 -7.231 -0.450 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.216 -8.666 1.087 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.987 -5.695 0.432 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.670 -6.829 0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.201 -9.184 -1.103 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.469 -9.055 -3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.451 -4.243 -1.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.106 -7.026 -5.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.862 -3.228 -3.745 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.690 -4.612 -5.804 1.00 0.00 H new ATOM 510 N GLN A 33 -4.845 -7.557 3.388 1.00 0.00 N ATOM 511 CA GLN A 33 -4.903 -7.083 4.800 1.00 0.00 C ATOM 512 C GLN A 33 -4.887 -5.554 4.821 1.00 0.00 C ATOM 513 O GLN A 33 -3.845 -4.935 4.906 1.00 0.00 O ATOM 514 CB GLN A 33 -3.693 -7.615 5.569 1.00 0.00 C ATOM 515 CG GLN A 33 -3.783 -7.171 7.031 1.00 0.00 C ATOM 516 CD GLN A 33 -2.753 -7.938 7.864 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.109 -8.689 8.751 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.482 -7.779 7.614 1.00 0.00 N ATOM 0 H GLN A 33 -4.088 -8.208 3.178 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.818 -7.446 5.269 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.660 -8.703 5.509 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.772 -7.243 5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.602 -6.099 7.108 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.786 -7.354 7.416 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.184 -7.149 6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.787 -8.285 8.163 1.00 0.00 H new ATOM 527 N ASN A 34 -6.038 -4.937 4.744 1.00 0.00 N ATOM 528 CA ASN A 34 -6.101 -3.443 4.758 1.00 0.00 C ATOM 529 C ASN A 34 -6.395 -2.956 6.178 1.00 0.00 C ATOM 530 O ASN A 34 -7.459 -3.189 6.717 1.00 0.00 O ATOM 531 CB ASN A 34 -7.220 -2.971 3.818 1.00 0.00 C ATOM 532 CG ASN A 34 -8.426 -3.901 3.952 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.152 -3.839 4.925 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.674 -4.768 3.008 1.00 0.00 N ATOM 0 H ASN A 34 -6.941 -5.405 4.672 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.146 -3.037 4.424 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.507 -1.948 4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.865 -2.965 2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.476 -5.393 3.087 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.065 -4.821 2.191 1.00 0.00 H new ATOM 541 N ARG A 35 -5.466 -2.265 6.784 1.00 0.00 N ATOM 542 CA ARG A 35 -5.702 -1.746 8.163 1.00 0.00 C ATOM 543 C ARG A 35 -6.431 -0.407 8.057 1.00 0.00 C ATOM 544 O ARG A 35 -6.033 0.471 7.322 1.00 0.00 O ATOM 545 CB ARG A 35 -4.350 -1.568 8.879 1.00 0.00 C ATOM 546 CG ARG A 35 -4.502 -0.674 10.141 1.00 0.00 C ATOM 547 CD ARG A 35 -4.170 0.801 9.833 1.00 0.00 C ATOM 548 NE ARG A 35 -3.687 1.476 11.082 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.369 1.418 12.195 1.00 0.00 C ATOM 550 NH1 ARG A 35 -5.587 0.949 12.203 1.00 0.00 N ATOM 551 NH2 ARG A 35 -3.851 1.890 13.295 1.00 0.00 N ATOM 0 H ARG A 35 -4.555 -2.038 6.384 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.309 -2.446 8.737 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.955 -2.543 9.165 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.629 -1.119 8.196 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.522 -0.747 10.519 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.843 -1.040 10.929 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.407 0.859 9.057 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.053 1.311 9.449 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.807 1.992 11.062 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.014 0.624 11.336 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.112 0.908 13.077 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.918 2.302 13.284 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.379 1.847 14.167 1.00 0.00 H new ATOM 723 N GLU A 47 -5.799 1.708 3.604 1.00 0.00 N ATOM 724 CA GLU A 47 -4.373 1.261 3.598 1.00 0.00 C ATOM 725 C GLU A 47 -4.290 -0.206 3.156 1.00 0.00 C ATOM 726 O GLU A 47 -5.225 -0.965 3.304 1.00 0.00 O ATOM 727 CB GLU A 47 -3.765 1.416 4.996 1.00 0.00 C ATOM 728 CG GLU A 47 -3.484 2.894 5.272 1.00 0.00 C ATOM 729 CD GLU A 47 -2.913 3.050 6.682 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.920 2.405 6.973 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.480 3.811 7.449 1.00 0.00 O ATOM 0 HA GLU A 47 -3.812 1.880 2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.448 1.019 5.747 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.842 0.840 5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.780 3.284 4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.401 3.474 5.173 1.00 0.00 H new ATOM 738 N TYR A 48 -3.171 -0.607 2.605 1.00 0.00 N ATOM 739 CA TYR A 48 -3.010 -2.024 2.142 1.00 0.00 C ATOM 740 C TYR A 48 -1.642 -2.550 2.583 1.00 0.00 C ATOM 741 O TYR A 48 -0.632 -1.910 2.389 1.00 0.00 O ATOM 742 CB TYR A 48 -3.098 -2.071 0.616 1.00 0.00 C ATOM 743 CG TYR A 48 -4.490 -1.678 0.178 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.577 -2.529 0.447 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.699 -0.462 -0.503 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.875 -2.166 0.037 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.995 -0.100 -0.915 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.084 -0.952 -0.645 1.00 0.00 C ATOM 749 OH TYR A 48 -8.354 -0.597 -1.048 1.00 0.00 O ATOM 0 H TYR A 48 -2.357 -0.012 2.454 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.798 -2.641 2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.363 -1.395 0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.862 -3.073 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.417 -3.461 0.968 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.865 0.192 -0.709 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.710 -2.819 0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.155 0.831 -1.438 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.435 0.380 -1.052 1.00 0.00 H new ATOM 759 N ASN A 49 -1.598 -3.716 3.168 1.00 0.00 N ATOM 760 CA ASN A 49 -0.288 -4.273 3.610 1.00 0.00 C ATOM 761 C ASN A 49 0.477 -4.781 2.385 1.00 0.00 C ATOM 762 O ASN A 49 0.046 -5.688 1.701 1.00 0.00 O ATOM 763 CB ASN A 49 -0.528 -5.426 4.587 1.00 0.00 C ATOM 764 CG ASN A 49 0.791 -5.808 5.260 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.842 -5.718 4.658 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.781 -6.233 6.494 1.00 0.00 N ATOM 0 H ASN A 49 -2.409 -4.305 3.358 1.00 0.00 H new ATOM 0 HA ASN A 49 0.295 -3.499 4.109 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.261 -5.133 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.941 -6.285 4.058 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.655 -6.489 6.952 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.101 -6.309 7.000 1.00 0.00 H new ATOM 773 N ALA A 50 1.603 -4.187 2.096 1.00 0.00 N ATOM 774 CA ALA A 50 2.397 -4.610 0.905 1.00 0.00 C ATOM 775 C ALA A 50 2.697 -6.113 0.958 1.00 0.00 C ATOM 776 O ALA A 50 2.927 -6.739 -0.058 1.00 0.00 O ATOM 777 CB ALA A 50 3.714 -3.834 0.874 1.00 0.00 C ATOM 0 H ALA A 50 2.010 -3.423 2.636 1.00 0.00 H new ATOM 0 HA ALA A 50 1.816 -4.401 0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.297 -4.141 0.005 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.506 -2.766 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.280 -4.042 1.782 1.00 0.00 H new ATOM 783 N ASN A 51 2.708 -6.698 2.123 1.00 0.00 N ATOM 784 CA ASN A 51 3.007 -8.157 2.210 1.00 0.00 C ATOM 785 C ASN A 51 1.836 -8.963 1.641 1.00 0.00 C ATOM 786 O ASN A 51 1.975 -10.120 1.299 1.00 0.00 O ATOM 787 CB ASN A 51 3.240 -8.549 3.673 1.00 0.00 C ATOM 788 CG ASN A 51 1.939 -8.398 4.466 1.00 0.00 C ATOM 789 OD1 ASN A 51 0.913 -8.050 3.916 1.00 0.00 O ATOM 790 ND2 ASN A 51 1.939 -8.648 5.745 1.00 0.00 N ATOM 0 H ASN A 51 2.525 -6.235 3.013 1.00 0.00 H new ATOM 0 HA ASN A 51 3.905 -8.373 1.631 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.594 -9.578 3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.016 -7.920 4.108 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.078 -8.551 6.284 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.800 -8.940 6.208 1.00 0.00 H new ATOM 797 N SER A 52 0.679 -8.362 1.540 1.00 0.00 N ATOM 798 CA SER A 52 -0.505 -9.093 0.998 1.00 0.00 C ATOM 799 C SER A 52 -0.615 -8.865 -0.515 1.00 0.00 C ATOM 800 O SER A 52 -1.333 -9.563 -1.203 1.00 0.00 O ATOM 801 CB SER A 52 -1.768 -8.576 1.688 1.00 0.00 C ATOM 802 OG SER A 52 -1.835 -9.111 3.003 1.00 0.00 O ATOM 0 H SER A 52 0.503 -7.394 1.810 1.00 0.00 H new ATOM 0 HA SER A 52 -0.390 -10.160 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.756 -7.487 1.726 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.652 -8.865 1.119 1.00 0.00 H new ATOM 0 HG SER A 52 -1.025 -8.867 3.497 1.00 0.00 H new ATOM 808 N LEU A 53 0.084 -7.894 -1.040 1.00 0.00 N ATOM 809 CA LEU A 53 0.005 -7.634 -2.507 1.00 0.00 C ATOM 810 C LEU A 53 0.639 -8.820 -3.265 1.00 0.00 C ATOM 811 O LEU A 53 1.549 -9.439 -2.751 1.00 0.00 O ATOM 812 CB LEU A 53 0.784 -6.353 -2.838 1.00 0.00 C ATOM 813 CG LEU A 53 0.029 -5.110 -2.329 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.898 -3.863 -2.551 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.308 -4.943 -3.085 1.00 0.00 C ATOM 0 H LEU A 53 0.703 -7.273 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.037 -7.518 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.774 -6.395 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.932 -6.279 -3.915 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.181 -5.235 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.367 -2.981 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.835 -3.970 -2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.109 -3.751 -3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.828 -4.060 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.111 -4.826 -4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.929 -5.825 -2.925 1.00 0.00 H new ATOM 827 N PRO A 54 0.168 -9.110 -4.469 1.00 0.00 N ATOM 828 CA PRO A 54 0.735 -10.222 -5.262 1.00 0.00 C ATOM 829 C PRO A 54 2.229 -9.963 -5.507 1.00 0.00 C ATOM 830 O PRO A 54 2.874 -9.255 -4.764 1.00 0.00 O ATOM 831 CB PRO A 54 -0.069 -10.218 -6.587 1.00 0.00 C ATOM 832 CG PRO A 54 -1.021 -8.989 -6.550 1.00 0.00 C ATOM 833 CD PRO A 54 -0.939 -8.383 -5.132 1.00 0.00 C ATOM 0 HA PRO A 54 0.661 -11.188 -4.762 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.603 -10.157 -7.443 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.638 -11.141 -6.693 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.727 -8.254 -7.299 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.043 -9.288 -6.781 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.740 -7.312 -5.171 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.877 -8.514 -4.592 1.00 0.00 H new ATOM 841 N VAL A 55 2.780 -10.531 -6.547 1.00 0.00 N ATOM 842 CA VAL A 55 4.228 -10.319 -6.850 1.00 0.00 C ATOM 843 C VAL A 55 4.369 -9.220 -7.906 1.00 0.00 C ATOM 844 O VAL A 55 5.280 -8.417 -7.865 1.00 0.00 O ATOM 845 CB VAL A 55 4.824 -11.618 -7.392 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.336 -11.456 -7.559 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.540 -12.756 -6.408 1.00 0.00 C ATOM 0 H VAL A 55 2.287 -11.136 -7.204 1.00 0.00 H new ATOM 0 HA VAL A 55 4.753 -10.024 -5.942 1.00 0.00 H new ATOM 0 HB VAL A 55 4.375 -11.849 -8.358 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.761 -12.382 -7.945 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.540 -10.644 -8.257 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.786 -11.226 -6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.964 -13.684 -6.792 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.990 -12.524 -5.443 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.463 -12.872 -6.287 1.00 0.00 H new ATOM 857 N GLU A 56 3.473 -9.182 -8.854 1.00 0.00 N ATOM 858 CA GLU A 56 3.552 -8.142 -9.920 1.00 0.00 C ATOM 859 C GLU A 56 3.447 -6.747 -9.299 1.00 0.00 C ATOM 860 O GLU A 56 4.070 -5.809 -9.755 1.00 0.00 O ATOM 861 CB GLU A 56 2.403 -8.344 -10.911 1.00 0.00 C ATOM 862 CG GLU A 56 2.520 -9.729 -11.552 1.00 0.00 C ATOM 863 CD GLU A 56 1.414 -9.903 -12.596 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.283 -9.565 -12.292 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.718 -10.372 -13.680 1.00 0.00 O ATOM 0 H GLU A 56 2.688 -9.828 -8.937 1.00 0.00 H new ATOM 0 HA GLU A 56 4.507 -8.232 -10.438 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.446 -8.248 -10.399 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.432 -7.572 -11.680 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.498 -9.844 -12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.439 -10.503 -10.789 1.00 0.00 H new ATOM 872 N ALA A 57 2.661 -6.596 -8.266 1.00 0.00 N ATOM 873 CA ALA A 57 2.518 -5.253 -7.632 1.00 0.00 C ATOM 874 C ALA A 57 3.710 -4.985 -6.711 1.00 0.00 C ATOM 875 O ALA A 57 4.302 -3.926 -6.747 1.00 0.00 O ATOM 876 CB ALA A 57 1.223 -5.209 -6.818 1.00 0.00 C ATOM 0 H ALA A 57 2.114 -7.341 -7.835 1.00 0.00 H new ATOM 0 HA ALA A 57 2.487 -4.490 -8.409 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.118 -4.228 -6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.373 -5.393 -7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.254 -5.975 -6.043 1.00 0.00 H new ATOM 882 N LYS A 58 4.066 -5.929 -5.886 1.00 0.00 N ATOM 883 CA LYS A 58 5.219 -5.713 -4.968 1.00 0.00 C ATOM 884 C LYS A 58 6.445 -5.287 -5.778 1.00 0.00 C ATOM 885 O LYS A 58 7.047 -4.266 -5.516 1.00 0.00 O ATOM 886 CB LYS A 58 5.528 -7.008 -4.217 1.00 0.00 C ATOM 887 CG LYS A 58 4.447 -7.247 -3.159 1.00 0.00 C ATOM 888 CD LYS A 58 4.712 -8.570 -2.422 1.00 0.00 C ATOM 889 CE LYS A 58 5.756 -8.361 -1.320 1.00 0.00 C ATOM 890 NZ LYS A 58 5.872 -9.603 -0.505 1.00 0.00 N ATOM 0 H LYS A 58 3.610 -6.838 -5.807 1.00 0.00 H new ATOM 0 HA LYS A 58 4.968 -4.931 -4.251 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.564 -7.846 -4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.508 -6.943 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.435 -6.421 -2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.465 -7.275 -3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.785 -8.945 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.062 -9.324 -3.127 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.721 -8.111 -1.761 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.468 -7.522 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.580 -9.462 0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.951 -9.822 -0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.165 -10.392 -1.115 1.00 0.00 H new ATOM 904 N ALA A 59 6.817 -6.058 -6.762 1.00 0.00 N ATOM 905 CA ALA A 59 8.001 -5.687 -7.585 1.00 0.00 C ATOM 906 C ALA A 59 7.849 -4.243 -8.061 1.00 0.00 C ATOM 907 O ALA A 59 8.734 -3.426 -7.894 1.00 0.00 O ATOM 908 CB ALA A 59 8.093 -6.617 -8.798 1.00 0.00 C ATOM 0 H ALA A 59 6.354 -6.926 -7.031 1.00 0.00 H new ATOM 0 HA ALA A 59 8.907 -5.783 -6.987 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.960 -6.345 -9.400 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.196 -7.648 -8.459 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.189 -6.521 -9.399 1.00 0.00 H new ATOM 914 N ALA A 60 6.729 -3.919 -8.647 1.00 0.00 N ATOM 915 CA ALA A 60 6.519 -2.527 -9.130 1.00 0.00 C ATOM 916 C ALA A 60 6.492 -1.577 -7.931 1.00 0.00 C ATOM 917 O ALA A 60 6.822 -0.413 -8.041 1.00 0.00 O ATOM 918 CB ALA A 60 5.188 -2.444 -9.881 1.00 0.00 C ATOM 0 H ALA A 60 5.951 -4.558 -8.812 1.00 0.00 H new ATOM 0 HA ALA A 60 7.330 -2.244 -9.801 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.033 -1.425 -10.235 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.207 -3.125 -10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.374 -2.723 -9.211 1.00 0.00 H new ATOM 924 N LEU A 61 6.107 -2.069 -6.786 1.00 0.00 N ATOM 925 CA LEU A 61 6.066 -1.200 -5.577 1.00 0.00 C ATOM 926 C LEU A 61 7.486 -0.726 -5.266 1.00 0.00 C ATOM 927 O LEU A 61 7.764 0.455 -5.224 1.00 0.00 O ATOM 928 CB LEU A 61 5.516 -2.013 -4.390 1.00 0.00 C ATOM 929 CG LEU A 61 4.974 -1.098 -3.266 1.00 0.00 C ATOM 930 CD1 LEU A 61 5.936 0.058 -2.970 1.00 0.00 C ATOM 931 CD2 LEU A 61 3.600 -0.527 -3.650 1.00 0.00 C ATOM 0 H LEU A 61 5.819 -3.036 -6.635 1.00 0.00 H new ATOM 0 HA LEU A 61 5.422 -0.338 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.720 -2.671 -4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.304 -2.651 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 61 4.878 -1.710 -2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.524 0.680 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.899 -0.342 -2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 61 6.070 0.659 -3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.235 0.114 -2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.691 0.056 -4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.897 -1.345 -3.809 1.00 0.00 H new