USER MOD reduce.3.24.130724 H: found=0, std=0, add=557, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 558 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 24 THR OG1 : rot -70:sc= 2.05 USER MOD Set 1.2: A 26 THR OG1 : rot -101:sc= 0.872 USER MOD Set 2.1: A 11 GLN :FLIP amide:sc= -1.05 F(o=-3.5!,f=-1.7) USER MOD Set 2.2: A 14 ASN : amide:sc= -0.667 K(o=-1.7,f=-7.9!) USER MOD Set 2.3: A 15 SER OG : rot 48:sc= -0.028 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 165:sc= -0.362 (180deg=-0.715) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.35) USER MOD Single : A 30 TYR OH : rot -125:sc= 0.135 USER MOD Single : A 31 SER OG : rot 180:sc= -1.55! USER MOD Single : A 40 SER OG : rot 105:sc= 0.145 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 51 SER OG : rot 77:sc= 1.08 USER MOD Single : A 52 SER OG : rot 82:sc= 1.17 USER MOD Single : A 58 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 60 THR OG1 : rot -69:sc= 1.14 USER MOD Single : A 64 TYR OH : rot 165:sc= -1.06 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 ASN : amide:sc= 0.5 K(o=0.5,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -5.532 -6.502 -5.605 1.00 0.57 N ATOM 32 CA GLU A 3 -4.763 -6.298 -4.395 1.00 0.47 C ATOM 33 C GLU A 3 -3.702 -7.379 -4.302 1.00 0.42 C ATOM 34 O GLU A 3 -3.768 -8.384 -5.013 1.00 0.50 O ATOM 35 CB GLU A 3 -5.675 -6.322 -3.166 1.00 0.58 C ATOM 36 CG GLU A 3 -6.724 -5.220 -3.171 1.00 0.70 C ATOM 37 CD GLU A 3 -7.594 -5.226 -1.934 1.00 1.26 C ATOM 38 OE1 GLU A 3 -8.585 -5.988 -1.902 1.00 1.35 O ATOM 39 OE2 GLU A 3 -7.283 -4.477 -0.983 1.00 1.99 O ATOM 0 HA GLU A 3 -4.282 -5.320 -4.427 1.00 0.47 H new ATOM 0 HB2 GLU A 3 -6.175 -7.289 -3.112 1.00 0.58 H new ATOM 0 HB3 GLU A 3 -5.065 -6.228 -2.268 1.00 0.58 H new ATOM 0 HG2 GLU A 3 -6.227 -4.253 -3.254 1.00 0.70 H new ATOM 0 HG3 GLU A 3 -7.355 -5.331 -4.053 1.00 0.70 H new ATOM 46 N TRP A 4 -2.741 -7.196 -3.420 1.00 0.36 N ATOM 47 CA TRP A 4 -1.598 -8.090 -3.361 1.00 0.38 C ATOM 48 C TRP A 4 -1.320 -8.493 -1.928 1.00 0.34 C ATOM 49 O TRP A 4 -1.771 -7.831 -0.993 1.00 0.34 O ATOM 50 CB TRP A 4 -0.361 -7.418 -3.965 1.00 0.45 C ATOM 51 CG TRP A 4 -0.493 -7.120 -5.429 1.00 0.57 C ATOM 52 CD1 TRP A 4 -0.193 -7.956 -6.467 1.00 1.00 C ATOM 53 CD2 TRP A 4 -0.968 -5.904 -6.018 1.00 0.51 C ATOM 54 NE1 TRP A 4 -0.451 -7.333 -7.663 1.00 1.17 N ATOM 55 CE2 TRP A 4 -0.927 -6.074 -7.414 1.00 0.84 C ATOM 56 CE3 TRP A 4 -1.425 -4.688 -5.500 1.00 0.53 C ATOM 57 CZ2 TRP A 4 -1.324 -5.073 -8.296 1.00 0.89 C ATOM 58 CZ3 TRP A 4 -1.819 -3.697 -6.379 1.00 0.60 C ATOM 59 CH2 TRP A 4 -1.768 -3.894 -7.763 1.00 0.65 C ATOM 0 H TRP A 4 -2.726 -6.440 -2.736 1.00 0.36 H new ATOM 0 HA TRP A 4 -1.829 -8.984 -3.941 1.00 0.38 H new ATOM 0 HB2 TRP A 4 -0.165 -6.489 -3.430 1.00 0.45 H new ATOM 0 HB3 TRP A 4 0.504 -8.063 -3.811 1.00 0.45 H new ATOM 0 HD1 TRP A 4 0.191 -8.960 -6.362 1.00 1.00 H new ATOM 0 HE1 TRP A 4 -0.311 -7.742 -8.587 1.00 1.17 H new ATOM 0 HE3 TRP A 4 -1.469 -4.526 -4.433 1.00 0.53 H new ATOM 0 HZ2 TRP A 4 -1.283 -5.222 -9.365 1.00 0.89 H new ATOM 0 HZ3 TRP A 4 -2.173 -2.753 -5.990 1.00 0.60 H new ATOM 0 HH2 TRP A 4 -2.085 -3.100 -8.423 1.00 0.65 H new ATOM 70 N THR A 5 -0.584 -9.581 -1.763 1.00 0.37 N ATOM 71 CA THR A 5 -0.141 -9.997 -0.450 1.00 0.39 C ATOM 72 C THR A 5 1.275 -9.472 -0.231 1.00 0.35 C ATOM 73 O THR A 5 2.258 -10.019 -0.742 1.00 0.44 O ATOM 74 CB THR A 5 -0.218 -11.537 -0.268 1.00 0.55 C ATOM 75 OG1 THR A 5 0.324 -11.914 1.003 1.00 1.13 O ATOM 76 CG2 THR A 5 0.510 -12.278 -1.383 1.00 1.11 C ATOM 0 H THR A 5 -0.283 -10.189 -2.525 1.00 0.37 H new ATOM 0 HA THR A 5 -0.808 -9.577 0.303 1.00 0.39 H new ATOM 0 HB THR A 5 -1.270 -11.819 -0.313 1.00 0.55 H new ATOM 0 HG1 THR A 5 0.268 -12.887 1.107 1.00 1.13 H new ATOM 0 HG21 THR A 5 0.432 -13.352 -1.217 1.00 1.11 H new ATOM 0 HG22 THR A 5 0.059 -12.025 -2.343 1.00 1.11 H new ATOM 0 HG23 THR A 5 1.560 -11.987 -1.388 1.00 1.11 H new ATOM 84 N LEU A 6 1.365 -8.376 0.497 1.00 0.30 N ATOM 85 CA LEU A 6 2.613 -7.648 0.624 1.00 0.34 C ATOM 86 C LEU A 6 3.476 -8.200 1.741 1.00 0.42 C ATOM 87 O LEU A 6 2.977 -8.795 2.700 1.00 0.75 O ATOM 88 CB LEU A 6 2.341 -6.165 0.869 1.00 0.42 C ATOM 89 CG LEU A 6 1.498 -5.475 -0.201 1.00 0.47 C ATOM 90 CD1 LEU A 6 1.329 -4.004 0.131 1.00 0.66 C ATOM 91 CD2 LEU A 6 2.133 -5.642 -1.573 1.00 0.53 C ATOM 0 H LEU A 6 0.585 -7.968 1.012 1.00 0.30 H new ATOM 0 HA LEU A 6 3.156 -7.769 -0.313 1.00 0.34 H new ATOM 0 HB2 LEU A 6 1.838 -6.058 1.830 1.00 0.42 H new ATOM 0 HB3 LEU A 6 3.296 -5.645 0.949 1.00 0.42 H new ATOM 0 HG LEU A 6 0.514 -5.943 -0.221 1.00 0.47 H new ATOM 0 HD11 LEU A 6 0.726 -3.524 -0.640 1.00 0.66 H new ATOM 0 HD12 LEU A 6 0.832 -3.904 1.096 1.00 0.66 H new ATOM 0 HD13 LEU A 6 2.308 -3.526 0.176 1.00 0.66 H new ATOM 0 HD21 LEU A 6 1.518 -5.144 -2.322 1.00 0.53 H new ATOM 0 HD22 LEU A 6 3.129 -5.200 -1.569 1.00 0.53 H new ATOM 0 HD23 LEU A 6 2.208 -6.703 -1.813 1.00 0.53 H new ATOM 103 N ASP A 7 4.771 -8.004 1.587 1.00 0.38 N ATOM 104 CA ASP A 7 5.743 -8.308 2.623 1.00 0.44 C ATOM 105 C ASP A 7 6.642 -7.095 2.792 1.00 0.39 C ATOM 106 O ASP A 7 7.558 -6.876 1.999 1.00 0.46 O ATOM 107 CB ASP A 7 6.571 -9.533 2.238 1.00 0.58 C ATOM 108 CG ASP A 7 7.624 -9.876 3.273 1.00 1.30 C ATOM 109 OD1 ASP A 7 7.270 -10.465 4.316 1.00 1.67 O ATOM 110 OD2 ASP A 7 8.805 -9.531 3.063 1.00 2.12 O ATOM 0 H ASP A 7 5.183 -7.627 0.734 1.00 0.38 H new ATOM 0 HA ASP A 7 5.233 -8.534 3.560 1.00 0.44 H new ATOM 0 HB2 ASP A 7 5.908 -10.387 2.104 1.00 0.58 H new ATOM 0 HB3 ASP A 7 7.056 -9.352 1.279 1.00 0.58 H new ATOM 115 N ILE A 8 6.340 -6.284 3.792 1.00 0.35 N ATOM 116 CA ILE A 8 7.006 -5.001 3.969 1.00 0.32 C ATOM 117 C ILE A 8 7.767 -4.959 5.289 1.00 0.30 C ATOM 118 O ILE A 8 7.198 -5.237 6.347 1.00 0.35 O ATOM 119 CB ILE A 8 5.979 -3.844 3.930 1.00 0.37 C ATOM 120 CG1 ILE A 8 5.262 -3.811 2.577 1.00 0.52 C ATOM 121 CG2 ILE A 8 6.653 -2.509 4.205 1.00 0.44 C ATOM 122 CD1 ILE A 8 6.193 -3.634 1.394 1.00 0.91 C ATOM 0 H ILE A 8 5.634 -6.492 4.498 1.00 0.35 H new ATOM 0 HA ILE A 8 7.714 -4.880 3.149 1.00 0.32 H new ATOM 0 HB ILE A 8 5.241 -4.019 4.713 1.00 0.37 H new ATOM 0 HG12 ILE A 8 4.702 -4.737 2.451 1.00 0.52 H new ATOM 0 HG13 ILE A 8 4.536 -2.998 2.581 1.00 0.52 H new ATOM 0 HG21 ILE A 8 5.910 -1.712 4.172 1.00 0.44 H new ATOM 0 HG22 ILE A 8 7.117 -2.532 5.191 1.00 0.44 H new ATOM 0 HG23 ILE A 8 7.416 -2.324 3.449 1.00 0.44 H new ATOM 0 HD11 ILE A 8 5.611 -3.620 0.472 1.00 0.91 H new ATOM 0 HD12 ILE A 8 6.735 -2.694 1.495 1.00 0.91 H new ATOM 0 HD13 ILE A 8 6.903 -4.460 1.363 1.00 0.91 H new ATOM 134 N PRO A 9 9.071 -4.635 5.233 1.00 0.26 N ATOM 135 CA PRO A 9 9.903 -4.471 6.427 1.00 0.26 C ATOM 136 C PRO A 9 9.451 -3.298 7.297 1.00 0.27 C ATOM 137 O PRO A 9 8.875 -2.324 6.810 1.00 0.32 O ATOM 138 CB PRO A 9 11.307 -4.202 5.862 1.00 0.29 C ATOM 139 CG PRO A 9 11.255 -4.666 4.450 1.00 0.35 C ATOM 140 CD PRO A 9 9.846 -4.429 4.000 1.00 0.29 C ATOM 0 HA PRO A 9 9.851 -5.347 7.074 1.00 0.26 H new ATOM 0 HB2 PRO A 9 11.558 -3.143 5.919 1.00 0.29 H new ATOM 0 HB3 PRO A 9 12.068 -4.741 6.426 1.00 0.29 H new ATOM 0 HG2 PRO A 9 11.962 -4.115 3.830 1.00 0.35 H new ATOM 0 HG3 PRO A 9 11.519 -5.721 4.374 1.00 0.35 H new ATOM 0 HD2 PRO A 9 9.712 -3.423 3.602 1.00 0.29 H new ATOM 0 HD3 PRO A 9 9.550 -5.125 3.215 1.00 0.29 H new ATOM 148 N ALA A 10 9.743 -3.397 8.583 1.00 0.30 N ATOM 149 CA ALA A 10 9.369 -2.374 9.553 1.00 0.33 C ATOM 150 C ALA A 10 10.609 -1.645 10.034 1.00 0.35 C ATOM 151 O ALA A 10 10.627 -1.024 11.101 1.00 0.43 O ATOM 152 CB ALA A 10 8.627 -2.999 10.726 1.00 0.41 C ATOM 0 H ALA A 10 10.246 -4.187 8.987 1.00 0.30 H new ATOM 0 HA ALA A 10 8.703 -1.657 9.073 1.00 0.33 H new ATOM 0 HB1 ALA A 10 8.355 -2.222 11.440 1.00 0.41 H new ATOM 0 HB2 ALA A 10 7.724 -3.491 10.365 1.00 0.41 H new ATOM 0 HB3 ALA A 10 9.269 -3.732 11.214 1.00 0.41 H new ATOM 158 N GLN A 11 11.648 -1.739 9.227 1.00 0.34 N ATOM 159 CA GLN A 11 12.920 -1.111 9.516 1.00 0.40 C ATOM 160 C GLN A 11 12.998 0.226 8.786 1.00 0.35 C ATOM 161 O GLN A 11 11.971 0.872 8.575 1.00 0.37 O ATOM 162 CB GLN A 11 14.053 -2.053 9.098 1.00 0.53 C ATOM 163 CG GLN A 11 13.976 -2.487 7.641 1.00 0.96 C ATOM 164 CD GLN A 11 14.898 -3.647 7.317 1.00 0.90 C ATOM 165 OE1 GLN A 11 15.376 -3.685 6.085 1.00 1.61 O flip ATOM 166 NE2 GLN A 11 15.178 -4.498 8.164 1.00 0.90 N flip ATOM 0 H GLN A 11 11.632 -2.256 8.348 1.00 0.34 H new ATOM 0 HA GLN A 11 13.019 -0.918 10.584 1.00 0.40 H new ATOM 0 HB2 GLN A 11 15.009 -1.558 9.271 1.00 0.53 H new ATOM 0 HB3 GLN A 11 14.032 -2.938 9.734 1.00 0.53 H new ATOM 0 HG2 GLN A 11 12.950 -2.769 7.406 1.00 0.96 H new ATOM 0 HG3 GLN A 11 14.228 -1.641 7.002 1.00 0.96 H new ATOM 0 HE21 GLN A 11 14.787 -4.430 9.104 1.00 0.90 H new ATOM 0 HE22 GLN A 11 15.801 -5.270 7.925 1.00 0.90 H new ATOM 175 N SER A 12 14.199 0.643 8.417 1.00 0.38 N ATOM 176 CA SER A 12 14.386 1.886 7.684 1.00 0.40 C ATOM 177 C SER A 12 13.506 1.932 6.425 1.00 0.36 C ATOM 178 O SER A 12 13.442 0.979 5.639 1.00 0.34 O ATOM 179 CB SER A 12 15.861 2.039 7.320 1.00 0.50 C ATOM 180 OG SER A 12 16.683 1.924 8.474 1.00 1.30 O ATOM 0 H SER A 12 15.062 0.137 8.614 1.00 0.38 H new ATOM 0 HA SER A 12 14.082 2.717 8.320 1.00 0.40 H new ATOM 0 HB2 SER A 12 16.141 1.278 6.592 1.00 0.50 H new ATOM 0 HB3 SER A 12 16.024 3.007 6.847 1.00 0.50 H new ATOM 0 HG SER A 12 17.623 2.023 8.217 1.00 1.30 H new ATOM 186 N MET A 13 12.811 3.062 6.282 1.00 0.42 N ATOM 187 CA MET A 13 11.855 3.312 5.200 1.00 0.46 C ATOM 188 C MET A 13 12.433 2.998 3.824 1.00 0.42 C ATOM 189 O MET A 13 11.713 2.544 2.931 1.00 0.45 O ATOM 190 CB MET A 13 11.413 4.780 5.249 1.00 0.61 C ATOM 191 CG MET A 13 10.343 5.143 4.231 1.00 0.68 C ATOM 192 SD MET A 13 8.716 4.512 4.675 1.00 1.29 S ATOM 193 CE MET A 13 8.373 5.469 6.149 1.00 1.00 C ATOM 0 H MET A 13 12.898 3.846 6.929 1.00 0.42 H new ATOM 0 HA MET A 13 11.004 2.647 5.351 1.00 0.46 H new ATOM 0 HB2 MET A 13 11.038 5.002 6.248 1.00 0.61 H new ATOM 0 HB3 MET A 13 12.284 5.416 5.087 1.00 0.61 H new ATOM 0 HG2 MET A 13 10.293 6.228 4.134 1.00 0.68 H new ATOM 0 HG3 MET A 13 10.627 4.748 3.255 1.00 0.68 H new ATOM 0 HE1 MET A 13 7.313 5.396 6.392 1.00 1.00 H new ATOM 0 HE2 MET A 13 8.963 5.082 6.980 1.00 1.00 H new ATOM 0 HE3 MET A 13 8.634 6.513 5.974 1.00 1.00 H new ATOM 203 N ASN A 14 13.731 3.244 3.657 1.00 0.41 N ATOM 204 CA ASN A 14 14.410 3.003 2.382 1.00 0.45 C ATOM 205 C ASN A 14 14.259 1.549 1.943 1.00 0.41 C ATOM 206 O ASN A 14 14.171 1.258 0.751 1.00 0.47 O ATOM 207 CB ASN A 14 15.900 3.364 2.467 1.00 0.52 C ATOM 208 CG ASN A 14 16.702 2.459 3.391 1.00 1.32 C ATOM 209 OD1 ASN A 14 16.176 1.903 4.356 1.00 2.26 O ATOM 210 ND2 ASN A 14 17.984 2.309 3.104 1.00 1.85 N ATOM 0 H ASN A 14 14.337 3.611 4.391 1.00 0.41 H new ATOM 0 HA ASN A 14 13.936 3.646 1.640 1.00 0.45 H new ATOM 0 HB2 ASN A 14 16.332 3.320 1.467 1.00 0.52 H new ATOM 0 HB3 ASN A 14 15.995 4.394 2.811 1.00 0.52 H new ATOM 0 HD21 ASN A 14 18.572 1.717 3.690 1.00 1.85 H new ATOM 0 HD22 ASN A 14 18.385 2.785 2.296 1.00 1.85 H new ATOM 217 N SER A 15 14.212 0.652 2.917 1.00 0.36 N ATOM 218 CA SER A 15 14.112 -0.773 2.650 1.00 0.36 C ATOM 219 C SER A 15 12.683 -1.151 2.282 1.00 0.32 C ATOM 220 O SER A 15 12.456 -1.885 1.326 1.00 0.32 O ATOM 221 CB SER A 15 14.552 -1.571 3.876 1.00 0.38 C ATOM 222 OG SER A 15 15.770 -1.061 4.399 1.00 1.20 O ATOM 0 H SER A 15 14.242 0.891 3.908 1.00 0.36 H new ATOM 0 HA SER A 15 14.767 -1.010 1.811 1.00 0.36 H new ATOM 0 HB2 SER A 15 13.776 -1.528 4.641 1.00 0.38 H new ATOM 0 HB3 SER A 15 14.677 -2.620 3.607 1.00 0.38 H new ATOM 0 HG SER A 15 15.712 -0.085 4.472 1.00 1.20 H new ATOM 228 N ALA A 16 11.728 -0.629 3.045 1.00 0.31 N ATOM 229 CA ALA A 16 10.321 -0.955 2.842 1.00 0.32 C ATOM 230 C ALA A 16 9.848 -0.550 1.452 1.00 0.30 C ATOM 231 O ALA A 16 9.196 -1.329 0.758 1.00 0.29 O ATOM 232 CB ALA A 16 9.465 -0.278 3.896 1.00 0.38 C ATOM 0 H ALA A 16 11.903 0.022 3.810 1.00 0.31 H new ATOM 0 HA ALA A 16 10.217 -2.036 2.933 1.00 0.32 H new ATOM 0 HB1 ALA A 16 8.418 -0.531 3.731 1.00 0.38 H new ATOM 0 HB2 ALA A 16 9.769 -0.619 4.886 1.00 0.38 H new ATOM 0 HB3 ALA A 16 9.592 0.802 3.829 1.00 0.38 H new ATOM 238 N LEU A 17 10.193 0.666 1.048 1.00 0.31 N ATOM 239 CA LEU A 17 9.778 1.182 -0.250 1.00 0.33 C ATOM 240 C LEU A 17 10.419 0.387 -1.385 1.00 0.32 C ATOM 241 O LEU A 17 9.754 0.033 -2.357 1.00 0.35 O ATOM 242 CB LEU A 17 10.130 2.667 -0.372 1.00 0.38 C ATOM 243 CG LEU A 17 9.459 3.579 0.659 1.00 0.46 C ATOM 244 CD1 LEU A 17 9.859 5.027 0.428 1.00 0.92 C ATOM 245 CD2 LEU A 17 7.944 3.433 0.600 1.00 0.73 C ATOM 0 H LEU A 17 10.758 1.312 1.599 1.00 0.31 H new ATOM 0 HA LEU A 17 8.696 1.072 -0.328 1.00 0.33 H new ATOM 0 HB2 LEU A 17 11.211 2.777 -0.283 1.00 0.38 H new ATOM 0 HB3 LEU A 17 9.856 3.009 -1.370 1.00 0.38 H new ATOM 0 HG LEU A 17 9.796 3.279 1.651 1.00 0.46 H new ATOM 0 HD11 LEU A 17 9.373 5.661 1.169 1.00 0.92 H new ATOM 0 HD12 LEU A 17 10.941 5.125 0.520 1.00 0.92 H new ATOM 0 HD13 LEU A 17 9.550 5.335 -0.571 1.00 0.92 H new ATOM 0 HD21 LEU A 17 7.486 4.089 1.340 1.00 0.73 H new ATOM 0 HD22 LEU A 17 7.591 3.705 -0.394 1.00 0.73 H new ATOM 0 HD23 LEU A 17 7.670 2.400 0.812 1.00 0.73 H new ATOM 257 N GLN A 18 11.706 0.091 -1.247 1.00 0.34 N ATOM 258 CA GLN A 18 12.425 -0.677 -2.260 1.00 0.39 C ATOM 259 C GLN A 18 11.883 -2.105 -2.355 1.00 0.33 C ATOM 260 O GLN A 18 11.785 -2.675 -3.445 1.00 0.34 O ATOM 261 CB GLN A 18 13.920 -0.701 -1.941 1.00 0.49 C ATOM 262 CG GLN A 18 14.763 -1.352 -3.024 1.00 1.07 C ATOM 263 CD GLN A 18 16.242 -1.318 -2.705 1.00 1.51 C ATOM 264 OE1 GLN A 18 16.778 -2.238 -2.087 1.00 2.06 O ATOM 265 NE2 GLN A 18 16.913 -0.259 -3.131 1.00 2.19 N ATOM 0 H GLN A 18 12.273 0.370 -0.446 1.00 0.34 H new ATOM 0 HA GLN A 18 12.274 -0.192 -3.224 1.00 0.39 H new ATOM 0 HB2 GLN A 18 14.267 0.321 -1.788 1.00 0.49 H new ATOM 0 HB3 GLN A 18 14.074 -1.234 -1.003 1.00 0.49 H new ATOM 0 HG2 GLN A 18 14.446 -2.387 -3.154 1.00 1.07 H new ATOM 0 HG3 GLN A 18 14.587 -0.843 -3.972 1.00 1.07 H new ATOM 0 HE21 GLN A 18 16.429 0.481 -3.640 1.00 2.19 H new ATOM 0 HE22 GLN A 18 17.914 -0.183 -2.950 1.00 2.19 H new ATOM 274 N ALA A 19 11.524 -2.671 -1.210 1.00 0.29 N ATOM 275 CA ALA A 19 10.942 -4.006 -1.168 1.00 0.28 C ATOM 276 C ALA A 19 9.585 -4.016 -1.861 1.00 0.26 C ATOM 277 O ALA A 19 9.265 -4.938 -2.607 1.00 0.28 O ATOM 278 CB ALA A 19 10.811 -4.490 0.269 1.00 0.31 C ATOM 0 H ALA A 19 11.626 -2.226 -0.298 1.00 0.29 H new ATOM 0 HA ALA A 19 11.607 -4.688 -1.699 1.00 0.28 H new ATOM 0 HB1 ALA A 19 10.374 -5.489 0.278 1.00 0.31 H new ATOM 0 HB2 ALA A 19 11.796 -4.521 0.734 1.00 0.31 H new ATOM 0 HB3 ALA A 19 10.168 -3.808 0.826 1.00 0.31 H new ATOM 284 N LEU A 20 8.809 -2.963 -1.636 1.00 0.27 N ATOM 285 CA LEU A 20 7.485 -2.847 -2.228 1.00 0.32 C ATOM 286 C LEU A 20 7.596 -2.720 -3.740 1.00 0.33 C ATOM 287 O LEU A 20 6.769 -3.249 -4.485 1.00 0.36 O ATOM 288 CB LEU A 20 6.750 -1.634 -1.654 1.00 0.38 C ATOM 289 CG LEU A 20 5.323 -1.431 -2.171 1.00 0.58 C ATOM 290 CD1 LEU A 20 4.444 -2.613 -1.796 1.00 1.03 C ATOM 291 CD2 LEU A 20 4.741 -0.145 -1.619 1.00 0.95 C ATOM 0 H LEU A 20 9.076 -2.175 -1.046 1.00 0.27 H new ATOM 0 HA LEU A 20 6.918 -3.746 -1.989 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.716 -1.730 -0.569 1.00 0.38 H new ATOM 0 HB3 LEU A 20 7.331 -0.739 -1.877 1.00 0.38 H new ATOM 0 HG LEU A 20 5.358 -1.360 -3.258 1.00 0.58 H new ATOM 0 HD11 LEU A 20 3.434 -2.449 -2.172 1.00 1.03 H new ATOM 0 HD12 LEU A 20 4.852 -3.523 -2.235 1.00 1.03 H new ATOM 0 HD13 LEU A 20 4.415 -2.715 -0.711 1.00 1.03 H new ATOM 0 HD21 LEU A 20 3.726 -0.014 -1.995 1.00 0.95 H new ATOM 0 HD22 LEU A 20 4.721 -0.193 -0.530 1.00 0.95 H new ATOM 0 HD23 LEU A 20 5.356 0.698 -1.934 1.00 0.95 H new ATOM 303 N ALA A 21 8.657 -2.045 -4.174 1.00 0.33 N ATOM 304 CA ALA A 21 8.876 -1.754 -5.584 1.00 0.39 C ATOM 305 C ALA A 21 8.988 -3.042 -6.386 1.00 0.38 C ATOM 306 O ALA A 21 8.222 -3.283 -7.318 1.00 0.44 O ATOM 307 CB ALA A 21 10.132 -0.909 -5.755 1.00 0.44 C ATOM 0 H ALA A 21 9.386 -1.686 -3.558 1.00 0.33 H new ATOM 0 HA ALA A 21 8.021 -1.192 -5.960 1.00 0.39 H new ATOM 0 HB1 ALA A 21 10.287 -0.697 -6.813 1.00 0.44 H new ATOM 0 HB2 ALA A 21 10.017 0.028 -5.210 1.00 0.44 H new ATOM 0 HB3 ALA A 21 10.992 -1.453 -5.364 1.00 0.44 H new ATOM 313 N LYS A 22 9.937 -3.879 -5.987 1.00 0.36 N ATOM 314 CA LYS A 22 10.190 -5.143 -6.665 1.00 0.42 C ATOM 315 C LYS A 22 8.985 -6.072 -6.575 1.00 0.37 C ATOM 316 O LYS A 22 8.668 -6.787 -7.523 1.00 0.47 O ATOM 317 CB LYS A 22 11.411 -5.828 -6.049 1.00 0.53 C ATOM 318 CG LYS A 22 12.702 -5.037 -6.188 1.00 1.22 C ATOM 319 CD LYS A 22 13.826 -5.663 -5.375 1.00 1.84 C ATOM 320 CE LYS A 22 14.074 -7.113 -5.767 1.00 2.65 C ATOM 321 NZ LYS A 22 15.110 -7.748 -4.912 1.00 3.41 N ATOM 0 H LYS A 22 10.549 -3.703 -5.190 1.00 0.36 H new ATOM 0 HA LYS A 22 10.378 -4.928 -7.717 1.00 0.42 H new ATOM 0 HB2 LYS A 22 11.219 -6.007 -4.991 1.00 0.53 H new ATOM 0 HB3 LYS A 22 11.543 -6.803 -6.518 1.00 0.53 H new ATOM 0 HG2 LYS A 22 12.992 -4.992 -7.238 1.00 1.22 H new ATOM 0 HG3 LYS A 22 12.539 -4.011 -5.858 1.00 1.22 H new ATOM 0 HD2 LYS A 22 14.741 -5.087 -5.518 1.00 1.84 H new ATOM 0 HD3 LYS A 22 13.579 -5.611 -4.315 1.00 1.84 H new ATOM 0 HE2 LYS A 22 13.143 -7.675 -5.688 1.00 2.65 H new ATOM 0 HE3 LYS A 22 14.386 -7.159 -6.810 1.00 2.65 H new ATOM 0 HZ1 LYS A 22 15.250 -8.734 -5.211 1.00 3.41 H new ATOM 0 HZ2 LYS A 22 16.005 -7.227 -5.007 1.00 3.41 H new ATOM 0 HZ3 LYS A 22 14.801 -7.727 -3.919 1.00 3.41 H new ATOM 335 N GLN A 23 8.305 -6.039 -5.438 1.00 0.33 N ATOM 336 CA GLN A 23 7.246 -7.000 -5.158 1.00 0.39 C ATOM 337 C GLN A 23 5.924 -6.641 -5.834 1.00 0.40 C ATOM 338 O GLN A 23 5.051 -7.499 -5.974 1.00 0.49 O ATOM 339 CB GLN A 23 7.058 -7.143 -3.648 1.00 0.52 C ATOM 340 CG GLN A 23 8.224 -7.855 -2.977 1.00 0.76 C ATOM 341 CD GLN A 23 8.182 -7.792 -1.462 1.00 0.78 C ATOM 342 OE1 GLN A 23 6.992 -7.768 -0.887 1.00 1.52 O flip ATOM 343 NE2 GLN A 23 9.224 -7.792 -0.806 1.00 1.29 N flip ATOM 0 H GLN A 23 8.467 -5.359 -4.695 1.00 0.33 H new ATOM 0 HA GLN A 23 7.558 -7.956 -5.579 1.00 0.39 H new ATOM 0 HB2 GLN A 23 6.938 -6.154 -3.205 1.00 0.52 H new ATOM 0 HB3 GLN A 23 6.139 -7.694 -3.451 1.00 0.52 H new ATOM 0 HG2 GLN A 23 8.230 -8.899 -3.289 1.00 0.76 H new ATOM 0 HG3 GLN A 23 9.158 -7.413 -3.325 1.00 0.76 H new ATOM 0 HE21 GLN A 23 10.126 -7.811 -1.282 1.00 1.29 H new ATOM 0 HE22 GLN A 23 9.185 -7.773 0.213 1.00 1.29 H new ATOM 352 N THR A 24 5.757 -5.388 -6.250 1.00 0.38 N ATOM 353 CA THR A 24 4.522 -4.984 -6.922 1.00 0.47 C ATOM 354 C THR A 24 4.784 -4.454 -8.329 1.00 0.48 C ATOM 355 O THR A 24 3.880 -3.916 -8.974 1.00 0.76 O ATOM 356 CB THR A 24 3.749 -3.927 -6.114 1.00 0.54 C ATOM 357 OG1 THR A 24 4.583 -2.791 -5.851 1.00 0.62 O ATOM 358 CG2 THR A 24 3.247 -4.511 -4.804 1.00 0.62 C ATOM 0 H THR A 24 6.447 -4.645 -6.137 1.00 0.38 H new ATOM 0 HA THR A 24 3.912 -5.884 -6.996 1.00 0.47 H new ATOM 0 HB THR A 24 2.891 -3.610 -6.706 1.00 0.54 H new ATOM 0 HG1 THR A 24 5.279 -3.038 -5.206 1.00 0.62 H new ATOM 0 HG21 THR A 24 2.704 -3.746 -4.249 1.00 0.62 H new ATOM 0 HG22 THR A 24 2.583 -5.350 -5.011 1.00 0.62 H new ATOM 0 HG23 THR A 24 4.094 -4.856 -4.211 1.00 0.62 H new ATOM 366 N ASP A 25 6.023 -4.617 -8.794 1.00 0.41 N ATOM 367 CA ASP A 25 6.423 -4.191 -10.141 1.00 0.49 C ATOM 368 C ASP A 25 6.240 -2.686 -10.316 1.00 0.49 C ATOM 369 O ASP A 25 5.686 -2.224 -11.319 1.00 0.72 O ATOM 370 CB ASP A 25 5.626 -4.943 -11.219 1.00 0.68 C ATOM 371 CG ASP A 25 5.857 -6.437 -11.186 1.00 1.29 C ATOM 372 OD1 ASP A 25 6.890 -6.898 -11.715 1.00 1.57 O ATOM 373 OD2 ASP A 25 5.004 -7.159 -10.621 1.00 2.11 O ATOM 0 H ASP A 25 6.775 -5.045 -8.254 1.00 0.41 H new ATOM 0 HA ASP A 25 7.480 -4.431 -10.259 1.00 0.49 H new ATOM 0 HB2 ASP A 25 4.563 -4.742 -11.085 1.00 0.68 H new ATOM 0 HB3 ASP A 25 5.901 -4.559 -12.201 1.00 0.68 H new ATOM 378 N THR A 26 6.713 -1.919 -9.343 1.00 0.34 N ATOM 379 CA THR A 26 6.561 -0.477 -9.376 1.00 0.40 C ATOM 380 C THR A 26 7.896 0.230 -9.156 1.00 0.38 C ATOM 381 O THR A 26 8.818 -0.327 -8.559 1.00 0.40 O ATOM 382 CB THR A 26 5.549 -0.011 -8.308 1.00 0.46 C ATOM 383 OG1 THR A 26 5.838 -0.639 -7.053 1.00 0.76 O ATOM 384 CG2 THR A 26 4.123 -0.338 -8.726 1.00 0.72 C ATOM 0 H THR A 26 7.204 -2.274 -8.523 1.00 0.34 H new ATOM 0 HA THR A 26 6.188 -0.213 -10.366 1.00 0.40 H new ATOM 0 HB THR A 26 5.639 1.070 -8.205 1.00 0.46 H new ATOM 0 HG1 THR A 26 5.222 -1.388 -6.913 1.00 0.76 H new ATOM 0 HG21 THR A 26 3.431 0.001 -7.955 1.00 0.72 H new ATOM 0 HG22 THR A 26 3.895 0.165 -9.666 1.00 0.72 H new ATOM 0 HG23 THR A 26 4.020 -1.415 -8.857 1.00 0.72 H new ATOM 392 N GLN A 27 7.995 1.448 -9.662 1.00 0.41 N ATOM 393 CA GLN A 27 9.164 2.282 -9.454 1.00 0.44 C ATOM 394 C GLN A 27 8.853 3.341 -8.411 1.00 0.46 C ATOM 395 O GLN A 27 7.948 4.154 -8.600 1.00 0.47 O ATOM 396 CB GLN A 27 9.589 2.954 -10.762 1.00 0.50 C ATOM 397 CG GLN A 27 10.312 2.030 -11.728 1.00 1.05 C ATOM 398 CD GLN A 27 11.655 1.574 -11.192 1.00 1.67 C ATOM 399 OE1 GLN A 27 11.763 0.537 -10.541 1.00 2.39 O ATOM 400 NE2 GLN A 27 12.685 2.366 -11.440 1.00 2.31 N ATOM 0 H GLN A 27 7.267 1.885 -10.228 1.00 0.41 H new ATOM 0 HA GLN A 27 9.984 1.654 -9.106 1.00 0.44 H new ATOM 0 HB2 GLN A 27 8.704 3.357 -11.255 1.00 0.50 H new ATOM 0 HB3 GLN A 27 10.237 3.799 -10.530 1.00 0.50 H new ATOM 0 HG2 GLN A 27 9.689 1.159 -11.929 1.00 1.05 H new ATOM 0 HG3 GLN A 27 10.458 2.544 -12.678 1.00 1.05 H new ATOM 0 HE21 GLN A 27 12.553 3.218 -11.985 1.00 2.31 H new ATOM 0 HE22 GLN A 27 13.611 2.124 -11.087 1.00 2.31 H new ATOM 409 N LEU A 28 9.601 3.339 -7.322 1.00 0.51 N ATOM 410 CA LEU A 28 9.353 4.262 -6.229 1.00 0.55 C ATOM 411 C LEU A 28 10.503 5.248 -6.113 1.00 0.58 C ATOM 412 O LEU A 28 11.665 4.855 -6.019 1.00 0.71 O ATOM 413 CB LEU A 28 9.152 3.521 -4.899 1.00 0.69 C ATOM 414 CG LEU A 28 7.771 2.881 -4.695 1.00 0.78 C ATOM 415 CD1 LEU A 28 7.551 1.716 -5.647 1.00 1.51 C ATOM 416 CD2 LEU A 28 7.605 2.427 -3.255 1.00 1.30 C ATOM 0 H LEU A 28 10.387 2.707 -7.171 1.00 0.51 H new ATOM 0 HA LEU A 28 8.433 4.804 -6.448 1.00 0.55 H new ATOM 0 HB2 LEU A 28 9.909 2.740 -4.821 1.00 0.69 H new ATOM 0 HB3 LEU A 28 9.331 4.221 -4.083 1.00 0.69 H new ATOM 0 HG LEU A 28 7.018 3.638 -4.916 1.00 0.78 H new ATOM 0 HD11 LEU A 28 6.564 1.287 -5.475 1.00 1.51 H new ATOM 0 HD12 LEU A 28 7.619 2.069 -6.676 1.00 1.51 H new ATOM 0 HD13 LEU A 28 8.312 0.956 -5.474 1.00 1.51 H new ATOM 0 HD21 LEU A 28 6.621 1.976 -3.127 1.00 1.30 H new ATOM 0 HD22 LEU A 28 8.375 1.694 -3.014 1.00 1.30 H new ATOM 0 HD23 LEU A 28 7.700 3.285 -2.590 1.00 1.30 H new ATOM 428 N LEU A 29 10.172 6.527 -6.139 1.00 0.53 N ATOM 429 CA LEU A 29 11.167 7.579 -6.063 1.00 0.60 C ATOM 430 C LEU A 29 11.130 8.239 -4.694 1.00 0.63 C ATOM 431 O LEU A 29 10.101 8.774 -4.273 1.00 0.66 O ATOM 432 CB LEU A 29 10.945 8.625 -7.161 1.00 0.65 C ATOM 433 CG LEU A 29 11.307 8.189 -8.589 1.00 1.17 C ATOM 434 CD1 LEU A 29 12.711 7.605 -8.636 1.00 1.90 C ATOM 435 CD2 LEU A 29 10.291 7.193 -9.137 1.00 2.03 C ATOM 0 H LEU A 29 9.212 6.863 -6.213 1.00 0.53 H new ATOM 0 HA LEU A 29 12.149 7.130 -6.214 1.00 0.60 H new ATOM 0 HB2 LEU A 29 9.896 8.920 -7.147 1.00 0.65 H new ATOM 0 HB3 LEU A 29 11.529 9.512 -6.914 1.00 0.65 H new ATOM 0 HG LEU A 29 11.282 9.075 -9.223 1.00 1.17 H new ATOM 0 HD11 LEU A 29 12.946 7.303 -9.657 1.00 1.90 H new ATOM 0 HD12 LEU A 29 13.429 8.356 -8.306 1.00 1.90 H new ATOM 0 HD13 LEU A 29 12.766 6.737 -7.979 1.00 1.90 H new ATOM 0 HD21 LEU A 29 10.575 6.904 -10.149 1.00 2.03 H new ATOM 0 HD22 LEU A 29 10.268 6.309 -8.500 1.00 2.03 H new ATOM 0 HD23 LEU A 29 9.303 7.653 -9.155 1.00 2.03 H new ATOM 447 N TYR A 30 12.258 8.182 -4.008 1.00 0.65 N ATOM 448 CA TYR A 30 12.382 8.726 -2.667 1.00 0.72 C ATOM 449 C TYR A 30 13.839 9.041 -2.374 1.00 0.77 C ATOM 450 O TYR A 30 14.738 8.493 -3.011 1.00 0.82 O ATOM 451 CB TYR A 30 11.835 7.732 -1.631 1.00 0.72 C ATOM 452 CG TYR A 30 12.497 6.367 -1.672 1.00 0.69 C ATOM 453 CD1 TYR A 30 12.062 5.388 -2.556 1.00 0.65 C ATOM 454 CD2 TYR A 30 13.549 6.056 -0.818 1.00 0.80 C ATOM 455 CE1 TYR A 30 12.661 4.142 -2.595 1.00 0.71 C ATOM 456 CE2 TYR A 30 14.154 4.812 -0.852 1.00 0.88 C ATOM 457 CZ TYR A 30 13.704 3.858 -1.742 1.00 0.83 C ATOM 458 OH TYR A 30 14.299 2.617 -1.780 1.00 0.96 O ATOM 0 H TYR A 30 13.114 7.757 -4.365 1.00 0.65 H new ATOM 0 HA TYR A 30 11.798 9.644 -2.604 1.00 0.72 H new ATOM 0 HB2 TYR A 30 11.962 8.156 -0.635 1.00 0.72 H new ATOM 0 HB3 TYR A 30 10.764 7.609 -1.791 1.00 0.72 H new ATOM 0 HD1 TYR A 30 11.242 5.603 -3.225 1.00 0.65 H new ATOM 0 HD2 TYR A 30 13.900 6.798 -0.116 1.00 0.80 H new ATOM 0 HE1 TYR A 30 12.312 3.394 -3.292 1.00 0.71 H new ATOM 0 HE2 TYR A 30 14.974 4.589 -0.186 1.00 0.88 H new ATOM 0 HH TYR A 30 14.274 2.215 -0.887 1.00 0.96 H new ATOM 468 N SER A 31 14.070 9.930 -1.428 1.00 0.85 N ATOM 469 CA SER A 31 15.423 10.277 -1.041 1.00 0.97 C ATOM 470 C SER A 31 15.791 9.591 0.271 1.00 0.88 C ATOM 471 O SER A 31 15.206 9.875 1.318 1.00 0.85 O ATOM 472 CB SER A 31 15.562 11.796 -0.910 1.00 1.20 C ATOM 473 OG SER A 31 16.890 12.152 -0.576 1.00 1.78 O ATOM 0 H SER A 31 13.340 10.424 -0.914 1.00 0.85 H new ATOM 0 HA SER A 31 16.109 9.931 -1.815 1.00 0.97 H new ATOM 0 HB2 SER A 31 15.277 12.274 -1.847 1.00 1.20 H new ATOM 0 HB3 SER A 31 14.879 12.164 -0.144 1.00 1.20 H new ATOM 0 HG SER A 31 16.958 13.127 -0.499 1.00 1.78 H new ATOM 479 N PRO A 32 16.762 8.661 0.223 1.00 0.96 N ATOM 480 CA PRO A 32 17.204 7.903 1.403 1.00 0.99 C ATOM 481 C PRO A 32 17.811 8.799 2.484 1.00 1.01 C ATOM 482 O PRO A 32 17.734 8.497 3.675 1.00 1.05 O ATOM 483 CB PRO A 32 18.267 6.949 0.844 1.00 1.23 C ATOM 484 CG PRO A 32 18.705 7.562 -0.442 1.00 1.37 C ATOM 485 CD PRO A 32 17.502 8.273 -0.990 1.00 1.12 C ATOM 0 HA PRO A 32 16.370 7.397 1.889 1.00 0.99 H new ATOM 0 HB2 PRO A 32 19.103 6.843 1.535 1.00 1.23 H new ATOM 0 HB3 PRO A 32 17.857 5.952 0.685 1.00 1.23 H new ATOM 0 HG2 PRO A 32 19.530 8.256 -0.283 1.00 1.37 H new ATOM 0 HG3 PRO A 32 19.059 6.801 -1.137 1.00 1.37 H new ATOM 0 HD2 PRO A 32 17.784 9.141 -1.585 1.00 1.12 H new ATOM 0 HD3 PRO A 32 16.909 7.624 -1.634 1.00 1.12 H new ATOM 493 N GLU A 33 18.417 9.897 2.058 1.00 1.09 N ATOM 494 CA GLU A 33 19.027 10.844 2.980 1.00 1.26 C ATOM 495 C GLU A 33 17.965 11.712 3.660 1.00 1.23 C ATOM 496 O GLU A 33 18.110 12.101 4.819 1.00 1.39 O ATOM 497 CB GLU A 33 20.030 11.722 2.230 1.00 1.48 C ATOM 498 CG GLU A 33 19.393 12.586 1.154 1.00 1.99 C ATOM 499 CD GLU A 33 20.400 13.189 0.205 1.00 2.43 C ATOM 500 OE1 GLU A 33 21.264 13.965 0.654 1.00 2.96 O ATOM 501 OE2 GLU A 33 20.325 12.897 -1.008 1.00 2.83 O ATOM 0 H GLU A 33 18.500 10.155 1.075 1.00 1.09 H new ATOM 0 HA GLU A 33 19.549 10.284 3.756 1.00 1.26 H new ATOM 0 HB2 GLU A 33 20.543 12.365 2.945 1.00 1.48 H new ATOM 0 HB3 GLU A 33 20.787 11.085 1.773 1.00 1.48 H new ATOM 0 HG2 GLU A 33 18.683 11.984 0.587 1.00 1.99 H new ATOM 0 HG3 GLU A 33 18.825 13.386 1.628 1.00 1.99 H new ATOM 508 N ASP A 34 16.883 11.982 2.936 1.00 1.12 N ATOM 509 CA ASP A 34 15.874 12.946 3.377 1.00 1.23 C ATOM 510 C ASP A 34 14.852 12.306 4.315 1.00 1.17 C ATOM 511 O ASP A 34 14.041 12.995 4.930 1.00 1.38 O ATOM 512 CB ASP A 34 15.166 13.552 2.161 1.00 1.33 C ATOM 513 CG ASP A 34 14.236 14.694 2.526 1.00 1.71 C ATOM 514 OD1 ASP A 34 14.738 15.790 2.857 1.00 2.22 O ATOM 515 OD2 ASP A 34 13.004 14.505 2.472 1.00 2.14 O ATOM 0 H ASP A 34 16.680 11.546 2.037 1.00 1.12 H new ATOM 0 HA ASP A 34 16.384 13.733 3.932 1.00 1.23 H new ATOM 0 HB2 ASP A 34 15.914 13.911 1.454 1.00 1.33 H new ATOM 0 HB3 ASP A 34 14.596 12.774 1.654 1.00 1.33 H new ATOM 520 N ILE A 35 14.917 10.993 4.457 1.00 0.97 N ATOM 521 CA ILE A 35 13.961 10.282 5.299 1.00 0.97 C ATOM 522 C ILE A 35 14.535 10.029 6.689 1.00 1.02 C ATOM 523 O ILE A 35 13.875 9.434 7.539 1.00 1.09 O ATOM 524 CB ILE A 35 13.534 8.938 4.671 1.00 0.88 C ATOM 525 CG1 ILE A 35 14.764 8.078 4.363 1.00 0.78 C ATOM 526 CG2 ILE A 35 12.713 9.179 3.411 1.00 0.95 C ATOM 527 CD1 ILE A 35 14.433 6.730 3.759 1.00 0.82 C ATOM 0 H ILE A 35 15.613 10.399 4.006 1.00 0.97 H new ATOM 0 HA ILE A 35 13.082 10.921 5.383 1.00 0.97 H new ATOM 0 HB ILE A 35 12.912 8.400 5.386 1.00 0.88 H new ATOM 0 HG12 ILE A 35 15.414 8.623 3.678 1.00 0.78 H new ATOM 0 HG13 ILE A 35 15.328 7.925 5.283 1.00 0.78 H new ATOM 0 HG21 ILE A 35 12.419 8.222 2.980 1.00 0.95 H new ATOM 0 HG22 ILE A 35 11.821 9.753 3.662 1.00 0.95 H new ATOM 0 HG23 ILE A 35 13.310 9.735 2.688 1.00 0.95 H new ATOM 0 HD11 ILE A 35 15.355 6.180 3.569 1.00 0.82 H new ATOM 0 HD12 ILE A 35 13.809 6.165 4.451 1.00 0.82 H new ATOM 0 HD13 ILE A 35 13.897 6.873 2.821 1.00 0.82 H new ATOM 539 N GLY A 36 15.779 10.462 6.897 1.00 1.08 N ATOM 540 CA GLY A 36 16.399 10.420 8.217 1.00 1.25 C ATOM 541 C GLY A 36 16.481 9.029 8.826 1.00 1.17 C ATOM 542 O GLY A 36 16.697 8.888 10.031 1.00 1.40 O ATOM 0 H GLY A 36 16.376 10.846 6.165 1.00 1.08 H new ATOM 0 HA2 GLY A 36 17.405 10.833 8.146 1.00 1.25 H new ATOM 0 HA3 GLY A 36 15.836 11.066 8.891 1.00 1.25 H new ATOM 546 N GLY A 37 16.327 8.002 8.001 1.00 0.97 N ATOM 547 CA GLY A 37 16.345 6.643 8.498 1.00 0.96 C ATOM 548 C GLY A 37 15.153 6.331 9.384 1.00 0.88 C ATOM 549 O GLY A 37 15.287 5.652 10.403 1.00 1.05 O ATOM 0 H GLY A 37 16.190 8.088 6.994 1.00 0.97 H new ATOM 0 HA2 GLY A 37 16.358 5.952 7.655 1.00 0.96 H new ATOM 0 HA3 GLY A 37 17.264 6.477 9.060 1.00 0.96 H new ATOM 553 N LEU A 38 13.987 6.824 8.990 1.00 0.77 N ATOM 554 CA LEU A 38 12.758 6.578 9.735 1.00 0.83 C ATOM 555 C LEU A 38 12.287 5.149 9.517 1.00 0.66 C ATOM 556 O LEU A 38 12.452 4.597 8.432 1.00 0.67 O ATOM 557 CB LEU A 38 11.658 7.550 9.296 1.00 1.06 C ATOM 558 CG LEU A 38 11.799 8.983 9.813 1.00 1.05 C ATOM 559 CD1 LEU A 38 10.742 9.881 9.191 1.00 1.72 C ATOM 560 CD2 LEU A 38 11.683 9.003 11.329 1.00 1.20 C ATOM 0 H LEU A 38 13.865 7.399 8.156 1.00 0.77 H new ATOM 0 HA LEU A 38 12.966 6.732 10.794 1.00 0.83 H new ATOM 0 HB2 LEU A 38 11.634 7.576 8.207 1.00 1.06 H new ATOM 0 HB3 LEU A 38 10.697 7.156 9.626 1.00 1.06 H new ATOM 0 HG LEU A 38 12.781 9.361 9.529 1.00 1.05 H new ATOM 0 HD11 LEU A 38 10.858 10.896 9.571 1.00 1.72 H new ATOM 0 HD12 LEU A 38 10.858 9.883 8.107 1.00 1.72 H new ATOM 0 HD13 LEU A 38 9.751 9.508 9.449 1.00 1.72 H new ATOM 0 HD21 LEU A 38 11.785 10.027 11.688 1.00 1.20 H new ATOM 0 HD22 LEU A 38 10.710 8.610 11.625 1.00 1.20 H new ATOM 0 HD23 LEU A 38 12.471 8.387 11.762 1.00 1.20 H new ATOM 572 N ARG A 39 11.714 4.551 10.553 1.00 0.68 N ATOM 573 CA ARG A 39 11.156 3.211 10.441 1.00 0.59 C ATOM 574 C ARG A 39 9.789 3.264 9.774 1.00 0.52 C ATOM 575 O ARG A 39 8.962 4.120 10.088 1.00 0.62 O ATOM 576 CB ARG A 39 11.040 2.540 11.811 1.00 0.66 C ATOM 577 CG ARG A 39 10.326 3.384 12.853 1.00 0.76 C ATOM 578 CD ARG A 39 10.091 2.601 14.135 1.00 1.12 C ATOM 579 NE ARG A 39 9.064 1.571 13.963 1.00 2.00 N ATOM 580 CZ ARG A 39 8.957 0.482 14.722 1.00 2.70 C ATOM 581 NH1 ARG A 39 9.855 0.221 15.666 1.00 2.71 N ATOM 582 NH2 ARG A 39 7.956 -0.358 14.515 1.00 3.77 N ATOM 0 H ARG A 39 11.624 4.972 11.478 1.00 0.68 H new ATOM 0 HA ARG A 39 11.834 2.618 9.828 1.00 0.59 H new ATOM 0 HB2 ARG A 39 10.509 1.595 11.698 1.00 0.66 H new ATOM 0 HB3 ARG A 39 12.040 2.302 12.174 1.00 0.66 H new ATOM 0 HG2 ARG A 39 10.918 4.273 13.071 1.00 0.76 H new ATOM 0 HG3 ARG A 39 9.371 3.727 12.454 1.00 0.76 H new ATOM 0 HD2 ARG A 39 11.024 2.135 14.452 1.00 1.12 H new ATOM 0 HD3 ARG A 39 9.790 3.285 14.929 1.00 1.12 H new ATOM 0 HE ARG A 39 8.385 1.696 13.212 1.00 2.00 H new ATOM 0 HH11 ARG A 39 10.637 0.858 15.816 1.00 2.71 H new ATOM 0 HH12 ARG A 39 9.762 -0.616 16.241 1.00 2.71 H new ATOM 0 HH21 ARG A 39 7.275 -0.169 13.779 1.00 3.77 H new ATOM 0 HH22 ARG A 39 7.865 -1.195 15.091 1.00 3.77 H new ATOM 596 N SER A 40 9.568 2.353 8.852 1.00 0.45 N ATOM 597 CA SER A 40 8.328 2.306 8.107 1.00 0.50 C ATOM 598 C SER A 40 7.241 1.554 8.866 1.00 0.49 C ATOM 599 O SER A 40 7.524 0.730 9.740 1.00 0.48 O ATOM 600 CB SER A 40 8.587 1.638 6.759 1.00 0.56 C ATOM 601 OG SER A 40 9.406 0.489 6.921 1.00 0.50 O ATOM 0 H SER A 40 10.238 1.627 8.598 1.00 0.45 H new ATOM 0 HA SER A 40 7.972 3.326 7.960 1.00 0.50 H new ATOM 0 HB2 SER A 40 7.640 1.355 6.299 1.00 0.56 H new ATOM 0 HB3 SER A 40 9.071 2.344 6.084 1.00 0.56 H new ATOM 0 HG SER A 40 8.859 -0.319 6.828 1.00 0.50 H new ATOM 607 N SER A 41 5.995 1.854 8.534 1.00 0.59 N ATOM 608 CA SER A 41 4.866 1.162 9.121 1.00 0.68 C ATOM 609 C SER A 41 4.563 -0.079 8.288 1.00 0.65 C ATOM 610 O SER A 41 3.890 -0.001 7.259 1.00 0.66 O ATOM 611 CB SER A 41 3.650 2.097 9.175 1.00 0.85 C ATOM 612 OG SER A 41 2.585 1.531 9.923 1.00 1.54 O ATOM 0 H SER A 41 5.743 2.575 7.858 1.00 0.59 H new ATOM 0 HA SER A 41 5.101 0.858 10.141 1.00 0.68 H new ATOM 0 HB2 SER A 41 3.942 3.048 9.620 1.00 0.85 H new ATOM 0 HB3 SER A 41 3.310 2.310 8.162 1.00 0.85 H new ATOM 0 HG SER A 41 1.828 2.154 9.938 1.00 1.54 H new ATOM 618 N ALA A 42 5.102 -1.209 8.731 1.00 0.69 N ATOM 619 CA ALA A 42 5.015 -2.460 7.991 1.00 0.72 C ATOM 620 C ALA A 42 3.572 -2.868 7.732 1.00 0.63 C ATOM 621 O ALA A 42 2.817 -3.150 8.663 1.00 0.66 O ATOM 622 CB ALA A 42 5.740 -3.563 8.743 1.00 0.84 C ATOM 0 H ALA A 42 5.611 -1.283 9.612 1.00 0.69 H new ATOM 0 HA ALA A 42 5.492 -2.303 7.024 1.00 0.72 H new ATOM 0 HB1 ALA A 42 5.669 -4.494 8.181 1.00 0.84 H new ATOM 0 HB2 ALA A 42 6.789 -3.292 8.865 1.00 0.84 H new ATOM 0 HB3 ALA A 42 5.283 -3.695 9.724 1.00 0.84 H new ATOM 628 N LEU A 43 3.198 -2.895 6.467 1.00 0.59 N ATOM 629 CA LEU A 43 1.891 -3.377 6.079 1.00 0.54 C ATOM 630 C LEU A 43 2.043 -4.652 5.261 1.00 0.45 C ATOM 631 O LEU A 43 2.059 -4.622 4.032 1.00 0.51 O ATOM 632 CB LEU A 43 1.136 -2.312 5.277 1.00 0.65 C ATOM 633 CG LEU A 43 -0.314 -2.660 4.934 1.00 0.83 C ATOM 634 CD1 LEU A 43 -1.137 -2.838 6.200 1.00 1.42 C ATOM 635 CD2 LEU A 43 -0.927 -1.588 4.047 1.00 1.42 C ATOM 0 H LEU A 43 3.784 -2.588 5.691 1.00 0.59 H new ATOM 0 HA LEU A 43 1.312 -3.593 6.977 1.00 0.54 H new ATOM 0 HB2 LEU A 43 1.145 -1.380 5.842 1.00 0.65 H new ATOM 0 HB3 LEU A 43 1.678 -2.127 4.349 1.00 0.65 H new ATOM 0 HG LEU A 43 -0.318 -3.603 4.387 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -2.165 -3.085 5.934 1.00 1.42 H new ATOM 0 HD12 LEU A 43 -0.713 -3.644 6.799 1.00 1.42 H new ATOM 0 HD13 LEU A 43 -1.124 -1.913 6.776 1.00 1.42 H new ATOM 0 HD21 LEU A 43 -1.958 -1.854 3.814 1.00 1.42 H new ATOM 0 HD22 LEU A 43 -0.908 -0.630 4.567 1.00 1.42 H new ATOM 0 HD23 LEU A 43 -0.355 -1.510 3.122 1.00 1.42 H new ATOM 647 N LYS A 44 2.175 -5.767 5.954 1.00 0.43 N ATOM 648 CA LYS A 44 2.277 -7.053 5.296 1.00 0.43 C ATOM 649 C LYS A 44 0.946 -7.784 5.374 1.00 0.41 C ATOM 650 O LYS A 44 0.564 -8.318 6.418 1.00 0.50 O ATOM 651 CB LYS A 44 3.423 -7.891 5.880 1.00 0.61 C ATOM 652 CG LYS A 44 3.473 -7.936 7.400 1.00 0.88 C ATOM 653 CD LYS A 44 4.656 -8.766 7.873 1.00 1.15 C ATOM 654 CE LYS A 44 4.775 -8.767 9.387 1.00 1.77 C ATOM 655 NZ LYS A 44 5.909 -9.606 9.854 1.00 2.43 N ATOM 0 H LYS A 44 2.214 -5.807 6.972 1.00 0.43 H new ATOM 0 HA LYS A 44 2.513 -6.889 4.245 1.00 0.43 H new ATOM 0 HB2 LYS A 44 3.337 -8.910 5.503 1.00 0.61 H new ATOM 0 HB3 LYS A 44 4.369 -7.494 5.511 1.00 0.61 H new ATOM 0 HG2 LYS A 44 3.550 -6.924 7.797 1.00 0.88 H new ATOM 0 HG3 LYS A 44 2.547 -8.360 7.787 1.00 0.88 H new ATOM 0 HD2 LYS A 44 4.547 -9.790 7.516 1.00 1.15 H new ATOM 0 HD3 LYS A 44 5.574 -8.372 7.437 1.00 1.15 H new ATOM 0 HE2 LYS A 44 4.910 -7.745 9.741 1.00 1.77 H new ATOM 0 HE3 LYS A 44 3.847 -9.136 9.824 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 5.956 -9.580 10.893 1.00 2.43 H new ATOM 0 HZ2 LYS A 44 5.768 -10.587 9.538 1.00 2.43 H new ATOM 0 HZ3 LYS A 44 6.798 -9.239 9.458 1.00 2.43 H new ATOM 669 N GLY A 45 0.242 -7.781 4.257 1.00 0.37 N ATOM 670 CA GLY A 45 -1.087 -8.333 4.197 1.00 0.37 C ATOM 671 C GLY A 45 -1.684 -8.119 2.827 1.00 0.33 C ATOM 672 O GLY A 45 -0.956 -7.820 1.881 1.00 0.34 O ATOM 0 H GLY A 45 0.578 -7.397 3.374 1.00 0.37 H new ATOM 0 HA2 GLY A 45 -1.056 -9.398 4.425 1.00 0.37 H new ATOM 0 HA3 GLY A 45 -1.717 -7.864 4.953 1.00 0.37 H new ATOM 676 N ARG A 46 -2.993 -8.251 2.713 1.00 0.35 N ATOM 677 CA ARG A 46 -3.654 -8.078 1.429 1.00 0.36 C ATOM 678 C ARG A 46 -4.252 -6.682 1.314 1.00 0.34 C ATOM 679 O ARG A 46 -5.191 -6.333 2.030 1.00 0.48 O ATOM 680 CB ARG A 46 -4.732 -9.145 1.224 1.00 0.49 C ATOM 681 CG ARG A 46 -5.584 -8.917 -0.018 1.00 0.97 C ATOM 682 CD ARG A 46 -6.326 -10.178 -0.428 1.00 1.13 C ATOM 683 NE ARG A 46 -5.413 -11.182 -0.971 1.00 1.77 N ATOM 684 CZ ARG A 46 -5.179 -12.363 -0.404 1.00 2.26 C ATOM 685 NH1 ARG A 46 -5.784 -12.696 0.731 1.00 2.15 N ATOM 686 NH2 ARG A 46 -4.327 -13.209 -0.966 1.00 3.27 N ATOM 0 H ARG A 46 -3.617 -8.476 3.487 1.00 0.35 H new ATOM 0 HA ARG A 46 -2.906 -8.195 0.645 1.00 0.36 H new ATOM 0 HB2 ARG A 46 -4.255 -10.123 1.154 1.00 0.49 H new ATOM 0 HB3 ARG A 46 -5.380 -9.169 2.100 1.00 0.49 H new ATOM 0 HG2 ARG A 46 -6.301 -8.119 0.174 1.00 0.97 H new ATOM 0 HG3 ARG A 46 -4.949 -8.585 -0.839 1.00 0.97 H new ATOM 0 HD2 ARG A 46 -6.851 -10.590 0.434 1.00 1.13 H new ATOM 0 HD3 ARG A 46 -7.082 -9.931 -1.173 1.00 1.13 H new ATOM 0 HE ARG A 46 -4.924 -10.964 -1.839 1.00 1.77 H new ATOM 0 HH11 ARG A 46 -6.433 -12.045 1.173 1.00 2.15 H new ATOM 0 HH12 ARG A 46 -5.600 -13.603 1.160 1.00 2.15 H new ATOM 0 HH21 ARG A 46 -3.852 -12.954 -1.832 1.00 3.27 H new ATOM 0 HH22 ARG A 46 -4.147 -14.115 -0.533 1.00 3.27 H new ATOM 700 N HIS A 47 -3.678 -5.885 0.425 1.00 0.32 N ATOM 701 CA HIS A 47 -4.160 -4.534 0.164 1.00 0.45 C ATOM 702 C HIS A 47 -3.760 -4.081 -1.232 1.00 0.43 C ATOM 703 O HIS A 47 -2.869 -4.661 -1.857 1.00 0.46 O ATOM 704 CB HIS A 47 -3.620 -3.541 1.197 1.00 0.68 C ATOM 705 CG HIS A 47 -4.531 -3.318 2.367 1.00 1.01 C ATOM 706 ND1 HIS A 47 -5.769 -2.727 2.252 1.00 1.79 N ATOM 707 CD2 HIS A 47 -4.378 -3.608 3.680 1.00 1.21 C ATOM 708 CE1 HIS A 47 -6.334 -2.652 3.443 1.00 1.98 C ATOM 709 NE2 HIS A 47 -5.511 -3.183 4.328 1.00 1.57 N ATOM 0 H HIS A 47 -2.868 -6.154 -0.134 1.00 0.32 H new ATOM 0 HA HIS A 47 -5.247 -4.557 0.238 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -2.658 -3.901 1.563 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -3.437 -2.585 0.705 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -3.522 -4.086 4.134 1.00 1.21 H new ATOM 0 HE1 HIS A 47 -7.304 -2.228 3.657 1.00 1.98 H new ATOM 0 HE2 HIS A 47 -5.688 -3.264 5.329 1.00 1.57 H new ATOM 718 N ASP A 48 -4.446 -3.055 -1.714 1.00 0.47 N ATOM 719 CA ASP A 48 -4.160 -2.453 -3.013 1.00 0.55 C ATOM 720 C ASP A 48 -2.962 -1.511 -2.921 1.00 0.48 C ATOM 721 O ASP A 48 -2.651 -1.015 -1.840 1.00 0.44 O ATOM 722 CB ASP A 48 -5.406 -1.711 -3.520 1.00 0.70 C ATOM 723 CG ASP A 48 -5.085 -0.450 -4.301 1.00 1.20 C ATOM 724 OD1 ASP A 48 -4.769 -0.565 -5.507 1.00 1.80 O ATOM 725 OD2 ASP A 48 -5.155 0.653 -3.722 1.00 1.86 O ATOM 0 H ASP A 48 -5.219 -2.614 -1.216 1.00 0.47 H new ATOM 0 HA ASP A 48 -3.906 -3.240 -3.723 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -5.986 -2.383 -4.153 1.00 0.70 H new ATOM 0 HB3 ASP A 48 -6.036 -1.451 -2.669 1.00 0.70 H new ATOM 730 N LEU A 49 -2.300 -1.263 -4.045 1.00 0.50 N ATOM 731 CA LEU A 49 -1.058 -0.497 -4.061 1.00 0.51 C ATOM 732 C LEU A 49 -1.258 0.893 -3.445 1.00 0.42 C ATOM 733 O LEU A 49 -0.605 1.237 -2.455 1.00 0.43 O ATOM 734 CB LEU A 49 -0.546 -0.384 -5.506 1.00 0.61 C ATOM 735 CG LEU A 49 0.965 -0.152 -5.681 1.00 0.73 C ATOM 736 CD1 LEU A 49 1.366 1.247 -5.267 1.00 1.16 C ATOM 737 CD2 LEU A 49 1.751 -1.185 -4.892 1.00 1.18 C ATOM 0 H LEU A 49 -2.605 -1.584 -4.964 1.00 0.50 H new ATOM 0 HA LEU A 49 -0.315 -1.018 -3.457 1.00 0.51 H new ATOM 0 HB2 LEU A 49 -0.815 -1.298 -6.036 1.00 0.61 H new ATOM 0 HB3 LEU A 49 -1.076 0.435 -5.993 1.00 0.61 H new ATOM 0 HG LEU A 49 1.198 -0.262 -6.740 1.00 0.73 H new ATOM 0 HD11 LEU A 49 2.440 1.373 -5.405 1.00 1.16 H new ATOM 0 HD12 LEU A 49 0.834 1.974 -5.880 1.00 1.16 H new ATOM 0 HD13 LEU A 49 1.114 1.402 -4.218 1.00 1.16 H new ATOM 0 HD21 LEU A 49 2.819 -1.009 -5.025 1.00 1.18 H new ATOM 0 HD22 LEU A 49 1.499 -1.104 -3.835 1.00 1.18 H new ATOM 0 HD23 LEU A 49 1.501 -2.184 -5.250 1.00 1.18 H new ATOM 749 N GLN A 50 -2.181 1.672 -4.015 1.00 0.41 N ATOM 750 CA GLN A 50 -2.446 3.035 -3.553 1.00 0.42 C ATOM 751 C GLN A 50 -2.873 3.042 -2.091 1.00 0.39 C ATOM 752 O GLN A 50 -2.454 3.900 -1.310 1.00 0.41 O ATOM 753 CB GLN A 50 -3.534 3.691 -4.412 1.00 0.52 C ATOM 754 CG GLN A 50 -3.917 5.090 -3.951 1.00 1.21 C ATOM 755 CD GLN A 50 -4.983 5.734 -4.821 1.00 1.67 C ATOM 756 OE1 GLN A 50 -4.981 5.409 -6.104 1.00 2.15 O flip ATOM 757 NE2 GLN A 50 -5.793 6.527 -4.343 1.00 2.39 N flip ATOM 0 H GLN A 50 -2.760 1.379 -4.802 1.00 0.41 H new ATOM 0 HA GLN A 50 -1.522 3.605 -3.649 1.00 0.42 H new ATOM 0 HB2 GLN A 50 -3.189 3.740 -5.445 1.00 0.52 H new ATOM 0 HB3 GLN A 50 -4.422 3.059 -4.403 1.00 0.52 H new ATOM 0 HG2 GLN A 50 -4.276 5.042 -2.923 1.00 1.21 H new ATOM 0 HG3 GLN A 50 -3.028 5.721 -3.949 1.00 1.21 H new ATOM 0 HE21 GLN A 50 -5.761 6.751 -3.348 1.00 2.39 H new ATOM 0 HE22 GLN A 50 -6.496 6.960 -4.941 1.00 2.39 H new ATOM 766 N SER A 51 -3.712 2.084 -1.734 1.00 0.41 N ATOM 767 CA SER A 51 -4.189 1.958 -0.367 1.00 0.46 C ATOM 768 C SER A 51 -3.035 1.666 0.591 1.00 0.41 C ATOM 769 O SER A 51 -2.933 2.277 1.654 1.00 0.43 O ATOM 770 CB SER A 51 -5.234 0.851 -0.283 1.00 0.57 C ATOM 771 OG SER A 51 -6.234 1.027 -1.272 1.00 1.33 O ATOM 0 H SER A 51 -4.078 1.380 -2.375 1.00 0.41 H new ATOM 0 HA SER A 51 -4.643 2.904 -0.072 1.00 0.46 H new ATOM 0 HB2 SER A 51 -4.754 -0.119 -0.413 1.00 0.57 H new ATOM 0 HB3 SER A 51 -5.691 0.850 0.707 1.00 0.57 H new ATOM 0 HG SER A 51 -5.887 0.740 -2.142 1.00 1.33 H new ATOM 777 N SER A 52 -2.170 0.736 0.205 1.00 0.40 N ATOM 778 CA SER A 52 -1.016 0.371 1.018 1.00 0.43 C ATOM 779 C SER A 52 -0.084 1.563 1.202 1.00 0.41 C ATOM 780 O SER A 52 0.409 1.812 2.305 1.00 0.45 O ATOM 781 CB SER A 52 -0.269 -0.795 0.371 1.00 0.49 C ATOM 782 OG SER A 52 -1.140 -1.896 0.168 1.00 1.21 O ATOM 0 H SER A 52 -2.247 0.218 -0.671 1.00 0.40 H new ATOM 0 HA SER A 52 -1.369 0.063 2.002 1.00 0.43 H new ATOM 0 HB2 SER A 52 0.154 -0.479 -0.582 1.00 0.49 H new ATOM 0 HB3 SER A 52 0.565 -1.096 1.005 1.00 0.49 H new ATOM 0 HG SER A 52 -1.652 -1.761 -0.657 1.00 1.21 H new ATOM 788 N LEU A 53 0.140 2.305 0.119 1.00 0.39 N ATOM 789 CA LEU A 53 0.974 3.498 0.165 1.00 0.41 C ATOM 790 C LEU A 53 0.429 4.481 1.189 1.00 0.40 C ATOM 791 O LEU A 53 1.170 5.014 2.007 1.00 0.46 O ATOM 792 CB LEU A 53 1.033 4.175 -1.206 1.00 0.44 C ATOM 793 CG LEU A 53 1.709 3.368 -2.313 1.00 0.51 C ATOM 794 CD1 LEU A 53 1.596 4.096 -3.642 1.00 0.70 C ATOM 795 CD2 LEU A 53 3.169 3.116 -1.975 1.00 0.56 C ATOM 0 H LEU A 53 -0.247 2.098 -0.802 1.00 0.39 H new ATOM 0 HA LEU A 53 1.981 3.194 0.452 1.00 0.41 H new ATOM 0 HB2 LEU A 53 0.016 4.408 -1.520 1.00 0.44 H new ATOM 0 HB3 LEU A 53 1.559 5.124 -1.100 1.00 0.44 H new ATOM 0 HG LEU A 53 1.202 2.407 -2.396 1.00 0.51 H new ATOM 0 HD11 LEU A 53 2.082 3.509 -4.421 1.00 0.70 H new ATOM 0 HD12 LEU A 53 0.544 4.233 -3.894 1.00 0.70 H new ATOM 0 HD13 LEU A 53 2.080 5.070 -3.566 1.00 0.70 H new ATOM 0 HD21 LEU A 53 3.634 2.540 -2.775 1.00 0.56 H new ATOM 0 HD22 LEU A 53 3.687 4.069 -1.866 1.00 0.56 H new ATOM 0 HD23 LEU A 53 3.235 2.558 -1.041 1.00 0.56 H new ATOM 807 N ARG A 54 -0.877 4.691 1.145 1.00 0.38 N ATOM 808 CA ARG A 54 -1.539 5.639 2.028 1.00 0.43 C ATOM 809 C ARG A 54 -1.368 5.245 3.490 1.00 0.42 C ATOM 810 O ARG A 54 -1.049 6.081 4.331 1.00 0.48 O ATOM 811 CB ARG A 54 -3.021 5.727 1.663 1.00 0.51 C ATOM 812 CG ARG A 54 -3.799 6.760 2.464 1.00 1.10 C ATOM 813 CD ARG A 54 -5.220 6.900 1.940 1.00 1.31 C ATOM 814 NE ARG A 54 -5.942 5.630 1.975 1.00 1.87 N ATOM 815 CZ ARG A 54 -6.453 5.032 0.896 1.00 2.48 C ATOM 816 NH1 ARG A 54 -6.336 5.594 -0.301 1.00 2.70 N ATOM 817 NH2 ARG A 54 -7.086 3.873 1.019 1.00 3.38 N ATOM 0 H ARG A 54 -1.506 4.212 0.500 1.00 0.38 H new ATOM 0 HA ARG A 54 -1.077 6.618 1.897 1.00 0.43 H new ATOM 0 HB2 ARG A 54 -3.109 5.964 0.603 1.00 0.51 H new ATOM 0 HB3 ARG A 54 -3.479 4.749 1.810 1.00 0.51 H new ATOM 0 HG2 ARG A 54 -3.822 6.469 3.514 1.00 1.10 H new ATOM 0 HG3 ARG A 54 -3.292 7.723 2.411 1.00 1.10 H new ATOM 0 HD2 ARG A 54 -5.756 7.638 2.537 1.00 1.31 H new ATOM 0 HD3 ARG A 54 -5.194 7.275 0.917 1.00 1.31 H new ATOM 0 HE ARG A 54 -6.063 5.173 2.879 1.00 1.87 H new ATOM 0 HH11 ARG A 54 -5.854 6.487 -0.400 1.00 2.70 H new ATOM 0 HH12 ARG A 54 -6.728 5.132 -1.122 1.00 2.70 H new ATOM 0 HH21 ARG A 54 -7.182 3.439 1.937 1.00 3.38 H new ATOM 0 HH22 ARG A 54 -7.477 3.415 0.195 1.00 3.38 H new ATOM 831 N ILE A 55 -1.564 3.967 3.784 1.00 0.42 N ATOM 832 CA ILE A 55 -1.460 3.471 5.155 1.00 0.47 C ATOM 833 C ILE A 55 -0.021 3.539 5.667 1.00 0.49 C ATOM 834 O ILE A 55 0.226 3.938 6.805 1.00 0.59 O ATOM 835 CB ILE A 55 -1.979 2.019 5.264 1.00 0.56 C ATOM 836 CG1 ILE A 55 -3.444 1.947 4.825 1.00 0.59 C ATOM 837 CG2 ILE A 55 -1.821 1.498 6.687 1.00 0.66 C ATOM 838 CD1 ILE A 55 -4.011 0.543 4.808 1.00 1.24 C ATOM 0 H ILE A 55 -1.796 3.253 3.094 1.00 0.42 H new ATOM 0 HA ILE A 55 -2.082 4.117 5.775 1.00 0.47 H new ATOM 0 HB ILE A 55 -1.386 1.388 4.603 1.00 0.56 H new ATOM 0 HG12 ILE A 55 -4.044 2.563 5.495 1.00 0.59 H new ATOM 0 HG13 ILE A 55 -3.536 2.378 3.828 1.00 0.59 H new ATOM 0 HG21 ILE A 55 -2.192 0.475 6.743 1.00 0.66 H new ATOM 0 HG22 ILE A 55 -0.768 1.518 6.967 1.00 0.66 H new ATOM 0 HG23 ILE A 55 -2.390 2.128 7.370 1.00 0.66 H new ATOM 0 HD11 ILE A 55 -5.052 0.575 4.487 1.00 1.24 H new ATOM 0 HD12 ILE A 55 -3.437 -0.073 4.116 1.00 1.24 H new ATOM 0 HD13 ILE A 55 -3.953 0.115 5.809 1.00 1.24 H new ATOM 850 N LEU A 56 0.923 3.159 4.818 1.00 0.45 N ATOM 851 CA LEU A 56 2.329 3.122 5.196 1.00 0.52 C ATOM 852 C LEU A 56 2.895 4.537 5.325 1.00 0.53 C ATOM 853 O LEU A 56 3.646 4.835 6.255 1.00 0.65 O ATOM 854 CB LEU A 56 3.116 2.311 4.151 1.00 0.57 C ATOM 855 CG LEU A 56 4.566 1.955 4.507 1.00 0.75 C ATOM 856 CD1 LEU A 56 5.020 0.751 3.696 1.00 1.04 C ATOM 857 CD2 LEU A 56 5.502 3.125 4.245 1.00 1.63 C ATOM 0 H LEU A 56 0.739 2.870 3.857 1.00 0.45 H new ATOM 0 HA LEU A 56 2.425 2.640 6.169 1.00 0.52 H new ATOM 0 HB2 LEU A 56 2.575 1.384 3.961 1.00 0.57 H new ATOM 0 HB3 LEU A 56 3.123 2.874 3.218 1.00 0.57 H new ATOM 0 HG LEU A 56 4.601 1.717 5.570 1.00 0.75 H new ATOM 0 HD11 LEU A 56 6.050 0.505 3.955 1.00 1.04 H new ATOM 0 HD12 LEU A 56 4.377 -0.101 3.918 1.00 1.04 H new ATOM 0 HD13 LEU A 56 4.959 0.984 2.633 1.00 1.04 H new ATOM 0 HD21 LEU A 56 6.521 2.841 4.507 1.00 1.63 H new ATOM 0 HD22 LEU A 56 5.460 3.395 3.190 1.00 1.63 H new ATOM 0 HD23 LEU A 56 5.196 3.978 4.850 1.00 1.63 H new ATOM 869 N LEU A 57 2.520 5.401 4.392 1.00 0.51 N ATOM 870 CA LEU A 57 3.047 6.757 4.329 1.00 0.63 C ATOM 871 C LEU A 57 2.481 7.613 5.463 1.00 0.72 C ATOM 872 O LEU A 57 3.220 8.370 6.104 1.00 1.16 O ATOM 873 CB LEU A 57 2.700 7.357 2.955 1.00 0.80 C ATOM 874 CG LEU A 57 3.402 8.661 2.553 1.00 1.29 C ATOM 875 CD1 LEU A 57 2.867 9.847 3.337 1.00 1.68 C ATOM 876 CD2 LEU A 57 4.908 8.533 2.727 1.00 2.17 C ATOM 0 H LEU A 57 1.844 5.183 3.660 1.00 0.51 H new ATOM 0 HA LEU A 57 4.130 6.736 4.451 1.00 0.63 H new ATOM 0 HB2 LEU A 57 2.922 6.608 2.195 1.00 0.80 H new ATOM 0 HB3 LEU A 57 1.624 7.531 2.926 1.00 0.80 H new ATOM 0 HG LEU A 57 3.189 8.842 1.499 1.00 1.29 H new ATOM 0 HD11 LEU A 57 3.387 10.753 3.026 1.00 1.68 H new ATOM 0 HD12 LEU A 57 1.800 9.958 3.146 1.00 1.68 H new ATOM 0 HD13 LEU A 57 3.030 9.682 4.402 1.00 1.68 H new ATOM 0 HD21 LEU A 57 5.388 9.467 2.437 1.00 2.17 H new ATOM 0 HD22 LEU A 57 5.137 8.316 3.770 1.00 2.17 H new ATOM 0 HD23 LEU A 57 5.279 7.724 2.098 1.00 2.17 H new ATOM 888 N GLN A 58 1.169 7.499 5.685 1.00 0.61 N ATOM 889 CA GLN A 58 0.464 8.290 6.698 1.00 0.79 C ATOM 890 C GLN A 58 1.215 8.298 8.029 1.00 1.05 C ATOM 891 O GLN A 58 1.330 7.271 8.704 1.00 2.03 O ATOM 892 CB GLN A 58 -0.950 7.745 6.896 1.00 0.90 C ATOM 893 CG GLN A 58 -1.836 8.626 7.763 1.00 1.29 C ATOM 894 CD GLN A 58 -3.253 8.095 7.871 1.00 1.60 C ATOM 895 OE1 GLN A 58 -3.399 6.782 7.816 1.00 2.30 O flip ATOM 896 NE2 GLN A 58 -4.208 8.860 8.006 1.00 1.85 N flip ATOM 0 H GLN A 58 0.566 6.858 5.169 1.00 0.61 H new ATOM 0 HA GLN A 58 0.410 9.318 6.341 1.00 0.79 H new ATOM 0 HB2 GLN A 58 -1.421 7.622 5.921 1.00 0.90 H new ATOM 0 HB3 GLN A 58 -0.887 6.755 7.347 1.00 0.90 H new ATOM 0 HG2 GLN A 58 -1.403 8.702 8.760 1.00 1.29 H new ATOM 0 HG3 GLN A 58 -1.859 9.633 7.348 1.00 1.29 H new ATOM 0 HE21 GLN A 58 -4.053 9.867 8.044 1.00 1.85 H new ATOM 0 HE22 GLN A 58 -5.154 8.486 8.080 1.00 1.85 H new ATOM 905 N GLY A 59 1.722 9.467 8.393 1.00 0.97 N ATOM 906 CA GLY A 59 2.501 9.599 9.607 1.00 1.28 C ATOM 907 C GLY A 59 3.808 10.327 9.365 1.00 1.13 C ATOM 908 O GLY A 59 4.483 10.731 10.308 1.00 1.42 O ATOM 0 H GLY A 59 1.607 10.332 7.865 1.00 0.97 H new ATOM 0 HA2 GLY A 59 1.919 10.138 10.355 1.00 1.28 H new ATOM 0 HA3 GLY A 59 2.707 8.610 10.015 1.00 1.28 H new ATOM 912 N THR A 60 4.175 10.476 8.099 1.00 0.95 N ATOM 913 CA THR A 60 5.408 11.167 7.737 1.00 0.99 C ATOM 914 C THR A 60 5.138 12.550 7.134 1.00 1.06 C ATOM 915 O THR A 60 6.069 13.259 6.747 1.00 1.25 O ATOM 916 CB THR A 60 6.232 10.333 6.740 1.00 1.04 C ATOM 917 OG1 THR A 60 5.405 9.955 5.633 1.00 0.99 O ATOM 918 CG2 THR A 60 6.802 9.087 7.405 1.00 1.21 C ATOM 0 H THR A 60 3.637 10.128 7.305 1.00 0.95 H new ATOM 0 HA THR A 60 5.973 11.299 8.660 1.00 0.99 H new ATOM 0 HB THR A 60 7.065 10.942 6.388 1.00 1.04 H new ATOM 0 HG1 THR A 60 4.736 9.304 5.932 1.00 0.99 H new ATOM 0 HG21 THR A 60 7.379 8.518 6.677 1.00 1.21 H new ATOM 0 HG22 THR A 60 7.449 9.380 8.232 1.00 1.21 H new ATOM 0 HG23 THR A 60 5.986 8.471 7.783 1.00 1.21 H new ATOM 926 N GLY A 61 3.864 12.939 7.086 1.00 1.08 N ATOM 927 CA GLY A 61 3.479 14.211 6.483 1.00 1.32 C ATOM 928 C GLY A 61 3.916 14.371 5.033 1.00 1.26 C ATOM 929 O GLY A 61 4.068 15.493 4.546 1.00 1.35 O ATOM 0 H GLY A 61 3.086 12.393 7.456 1.00 1.08 H new ATOM 0 HA2 GLY A 61 2.395 14.313 6.538 1.00 1.32 H new ATOM 0 HA3 GLY A 61 3.906 15.023 7.071 1.00 1.32 H new ATOM 933 N LEU A 62 4.102 13.261 4.332 1.00 1.16 N ATOM 934 CA LEU A 62 4.552 13.305 2.948 1.00 1.11 C ATOM 935 C LEU A 62 3.372 13.111 1.997 1.00 1.07 C ATOM 936 O LEU A 62 2.267 12.779 2.425 1.00 1.14 O ATOM 937 CB LEU A 62 5.609 12.225 2.700 1.00 1.10 C ATOM 938 CG LEU A 62 6.838 12.295 3.612 1.00 1.19 C ATOM 939 CD1 LEU A 62 7.796 11.160 3.298 1.00 1.23 C ATOM 940 CD2 LEU A 62 7.538 13.636 3.466 1.00 1.28 C ATOM 0 H LEU A 62 3.949 12.321 4.698 1.00 1.16 H new ATOM 0 HA LEU A 62 4.995 14.283 2.760 1.00 1.11 H new ATOM 0 HB2 LEU A 62 5.142 11.247 2.820 1.00 1.10 H new ATOM 0 HB3 LEU A 62 5.941 12.294 1.664 1.00 1.10 H new ATOM 0 HG LEU A 62 6.505 12.193 4.645 1.00 1.19 H new ATOM 0 HD11 LEU A 62 8.664 11.224 3.955 1.00 1.23 H new ATOM 0 HD12 LEU A 62 7.293 10.206 3.454 1.00 1.23 H new ATOM 0 HD13 LEU A 62 8.120 11.234 2.260 1.00 1.23 H new ATOM 0 HD21 LEU A 62 8.408 13.666 4.122 1.00 1.28 H new ATOM 0 HD22 LEU A 62 7.858 13.769 2.433 1.00 1.28 H new ATOM 0 HD23 LEU A 62 6.851 14.437 3.739 1.00 1.28 H new ATOM 952 N ARG A 63 3.601 13.345 0.716 1.00 1.01 N ATOM 953 CA ARG A 63 2.574 13.134 -0.292 1.00 1.03 C ATOM 954 C ARG A 63 3.063 12.133 -1.331 1.00 0.92 C ATOM 955 O ARG A 63 4.140 12.298 -1.909 1.00 0.87 O ATOM 956 CB ARG A 63 2.185 14.451 -0.978 1.00 1.15 C ATOM 957 CG ARG A 63 1.107 15.250 -0.251 1.00 1.51 C ATOM 958 CD ARG A 63 1.577 15.768 1.096 1.00 1.78 C ATOM 959 NE ARG A 63 0.538 16.540 1.778 1.00 2.51 N ATOM 960 CZ ARG A 63 0.709 17.168 2.939 1.00 3.28 C ATOM 961 NH1 ARG A 63 1.868 17.080 3.577 1.00 3.53 N ATOM 962 NH2 ARG A 63 -0.289 17.861 3.472 1.00 4.21 N ATOM 0 H ARG A 63 4.491 13.682 0.348 1.00 1.01 H new ATOM 0 HA ARG A 63 1.689 12.738 0.207 1.00 1.03 H new ATOM 0 HB2 ARG A 63 3.076 15.072 -1.076 1.00 1.15 H new ATOM 0 HB3 ARG A 63 1.838 14.231 -1.987 1.00 1.15 H new ATOM 0 HG2 ARG A 63 0.801 16.091 -0.873 1.00 1.51 H new ATOM 0 HG3 ARG A 63 0.228 14.622 -0.108 1.00 1.51 H new ATOM 0 HD2 ARG A 63 1.876 14.928 1.723 1.00 1.78 H new ATOM 0 HD3 ARG A 63 2.460 16.392 0.957 1.00 1.78 H new ATOM 0 HE ARG A 63 -0.378 16.601 1.334 1.00 2.51 H new ATOM 0 HH11 ARG A 63 2.629 16.531 3.178 1.00 3.53 H new ATOM 0 HH12 ARG A 63 1.998 17.562 4.467 1.00 3.53 H new ATOM 0 HH21 ARG A 63 -1.188 17.913 2.992 1.00 4.21 H new ATOM 0 HH22 ARG A 63 -0.158 18.342 4.362 1.00 4.21 H new ATOM 976 N TYR A 64 2.279 11.091 -1.555 1.00 0.96 N ATOM 977 CA TYR A 64 2.649 10.058 -2.510 1.00 0.91 C ATOM 978 C TYR A 64 1.915 10.254 -3.834 1.00 0.89 C ATOM 979 O TYR A 64 0.690 10.370 -3.871 1.00 0.94 O ATOM 980 CB TYR A 64 2.388 8.652 -1.944 1.00 0.92 C ATOM 981 CG TYR A 64 0.927 8.305 -1.734 1.00 0.97 C ATOM 982 CD1 TYR A 64 0.227 8.767 -0.626 1.00 1.02 C ATOM 983 CD2 TYR A 64 0.253 7.502 -2.645 1.00 1.06 C ATOM 984 CE1 TYR A 64 -1.102 8.439 -0.433 1.00 1.14 C ATOM 985 CE2 TYR A 64 -1.075 7.172 -2.462 1.00 1.18 C ATOM 986 CZ TYR A 64 -1.749 7.640 -1.354 1.00 1.20 C ATOM 987 OH TYR A 64 -3.069 7.304 -1.166 1.00 1.37 O ATOM 0 H TYR A 64 1.384 10.938 -1.090 1.00 0.96 H new ATOM 0 HA TYR A 64 3.719 10.147 -2.696 1.00 0.91 H new ATOM 0 HB2 TYR A 64 2.826 7.918 -2.620 1.00 0.92 H new ATOM 0 HB3 TYR A 64 2.908 8.558 -0.991 1.00 0.92 H new ATOM 0 HD1 TYR A 64 0.730 9.393 0.096 1.00 1.02 H new ATOM 0 HD2 TYR A 64 0.777 7.129 -3.512 1.00 1.06 H new ATOM 0 HE1 TYR A 64 -1.631 8.806 0.434 1.00 1.14 H new ATOM 0 HE2 TYR A 64 -1.584 6.550 -3.184 1.00 1.18 H new ATOM 0 HH TYR A 64 -3.437 6.946 -2.000 1.00 1.37 H new ATOM 997 N GLN A 65 2.676 10.326 -4.910 1.00 0.90 N ATOM 998 CA GLN A 65 2.113 10.420 -6.247 1.00 0.93 C ATOM 999 C GLN A 65 2.173 9.062 -6.928 1.00 0.87 C ATOM 1000 O GLN A 65 3.256 8.576 -7.254 1.00 0.86 O ATOM 1001 CB GLN A 65 2.890 11.439 -7.083 1.00 1.03 C ATOM 1002 CG GLN A 65 2.832 12.858 -6.547 1.00 1.59 C ATOM 1003 CD GLN A 65 3.729 13.798 -7.325 1.00 2.07 C ATOM 1004 OE1 GLN A 65 3.314 14.400 -8.316 1.00 2.64 O ATOM 1005 NE2 GLN A 65 4.973 13.922 -6.887 1.00 2.63 N ATOM 0 H GLN A 65 3.696 10.321 -4.884 1.00 0.90 H new ATOM 0 HA GLN A 65 1.076 10.744 -6.164 1.00 0.93 H new ATOM 0 HB2 GLN A 65 3.933 11.126 -7.139 1.00 1.03 H new ATOM 0 HB3 GLN A 65 2.499 11.431 -8.101 1.00 1.03 H new ATOM 0 HG2 GLN A 65 1.805 13.220 -6.590 1.00 1.59 H new ATOM 0 HG3 GLN A 65 3.127 12.861 -5.498 1.00 1.59 H new ATOM 0 HE21 GLN A 65 5.277 13.405 -6.062 1.00 2.63 H new ATOM 0 HE22 GLN A 65 5.627 14.534 -7.375 1.00 2.63 H new ATOM 1014 N ILE A 66 1.022 8.444 -7.126 1.00 0.88 N ATOM 1015 CA ILE A 66 0.970 7.151 -7.790 1.00 0.86 C ATOM 1016 C ILE A 66 0.458 7.306 -9.221 1.00 0.98 C ATOM 1017 O ILE A 66 -0.682 7.712 -9.452 1.00 1.11 O ATOM 1018 CB ILE A 66 0.109 6.127 -7.007 1.00 0.92 C ATOM 1019 CG1 ILE A 66 -0.043 4.832 -7.815 1.00 1.02 C ATOM 1020 CG2 ILE A 66 -1.251 6.716 -6.648 1.00 1.28 C ATOM 1021 CD1 ILE A 66 -0.820 3.752 -7.102 1.00 1.13 C ATOM 0 H ILE A 66 0.115 8.813 -6.839 1.00 0.88 H new ATOM 0 HA ILE A 66 1.987 6.759 -7.820 1.00 0.86 H new ATOM 0 HB ILE A 66 0.619 5.890 -6.074 1.00 0.92 H new ATOM 0 HG12 ILE A 66 -0.540 5.060 -8.758 1.00 1.02 H new ATOM 0 HG13 ILE A 66 0.948 4.451 -8.061 1.00 1.02 H new ATOM 0 HG21 ILE A 66 -1.834 5.977 -6.099 1.00 1.28 H new ATOM 0 HG22 ILE A 66 -1.112 7.601 -6.028 1.00 1.28 H new ATOM 0 HG23 ILE A 66 -1.780 6.992 -7.560 1.00 1.28 H new ATOM 0 HD11 ILE A 66 -0.884 2.869 -7.738 1.00 1.13 H new ATOM 0 HD12 ILE A 66 -0.314 3.493 -6.172 1.00 1.13 H new ATOM 0 HD13 ILE A 66 -1.824 4.113 -6.880 1.00 1.13 H new ATOM 1033 N ASP A 67 1.321 7.010 -10.178 1.00 1.04 N ATOM 1034 CA ASP A 67 0.983 7.141 -11.587 1.00 1.25 C ATOM 1035 C ASP A 67 1.461 5.920 -12.362 1.00 1.20 C ATOM 1036 O ASP A 67 2.644 5.804 -12.677 1.00 1.13 O ATOM 1037 CB ASP A 67 1.619 8.409 -12.168 1.00 1.45 C ATOM 1038 CG ASP A 67 1.224 8.646 -13.610 1.00 1.82 C ATOM 1039 OD1 ASP A 67 0.112 9.160 -13.855 1.00 2.29 O ATOM 1040 OD2 ASP A 67 2.030 8.313 -14.508 1.00 2.28 O ATOM 0 H ASP A 67 2.268 6.675 -10.004 1.00 1.04 H new ATOM 0 HA ASP A 67 -0.101 7.214 -11.678 1.00 1.25 H new ATOM 0 HB2 ASP A 67 1.322 9.269 -11.567 1.00 1.45 H new ATOM 0 HB3 ASP A 67 2.704 8.332 -12.100 1.00 1.45 H new ATOM 1045 N GLY A 68 0.537 5.015 -12.660 1.00 1.28 N ATOM 1046 CA GLY A 68 0.883 3.798 -13.375 1.00 1.30 C ATOM 1047 C GLY A 68 1.880 2.935 -12.626 1.00 1.14 C ATOM 1048 O GLY A 68 1.533 2.282 -11.641 1.00 1.18 O ATOM 0 H GLY A 68 -0.450 5.101 -12.419 1.00 1.28 H new ATOM 0 HA2 GLY A 68 -0.023 3.221 -13.559 1.00 1.30 H new ATOM 0 HA3 GLY A 68 1.297 4.060 -14.349 1.00 1.30 H new ATOM 1052 N ASN A 69 3.124 2.945 -13.085 1.00 1.03 N ATOM 1053 CA ASN A 69 4.184 2.177 -12.442 1.00 0.94 C ATOM 1054 C ASN A 69 5.125 3.105 -11.691 1.00 0.75 C ATOM 1055 O ASN A 69 6.168 2.684 -11.202 1.00 0.69 O ATOM 1056 CB ASN A 69 4.991 1.374 -13.468 1.00 1.06 C ATOM 1057 CG ASN A 69 4.197 0.261 -14.125 1.00 1.67 C ATOM 1058 OD1 ASN A 69 3.551 0.467 -15.153 1.00 2.35 O ATOM 1059 ND2 ASN A 69 4.256 -0.932 -13.553 1.00 2.29 N ATOM 0 H ASN A 69 3.425 3.477 -13.901 1.00 1.03 H new ATOM 0 HA ASN A 69 3.711 1.484 -11.746 1.00 0.94 H new ATOM 0 HB2 ASN A 69 5.359 2.051 -14.239 1.00 1.06 H new ATOM 0 HB3 ASN A 69 5.864 0.945 -12.977 1.00 1.06 H new ATOM 0 HD21 ASN A 69 3.755 -1.720 -13.964 1.00 2.29 H new ATOM 0 HD22 ASN A 69 4.802 -1.063 -12.702 1.00 2.29 H new ATOM 1066 N THR A 70 4.757 4.371 -11.607 1.00 0.74 N ATOM 1067 CA THR A 70 5.593 5.363 -10.959 1.00 0.68 C ATOM 1068 C THR A 70 4.983 5.813 -9.636 1.00 0.63 C ATOM 1069 O THR A 70 3.821 6.214 -9.579 1.00 0.71 O ATOM 1070 CB THR A 70 5.797 6.590 -11.868 1.00 0.85 C ATOM 1071 OG1 THR A 70 6.223 6.162 -13.169 1.00 0.97 O ATOM 1072 CG2 THR A 70 6.830 7.542 -11.281 1.00 0.89 C ATOM 0 H THR A 70 3.881 4.736 -11.981 1.00 0.74 H new ATOM 0 HA THR A 70 6.559 4.897 -10.765 1.00 0.68 H new ATOM 0 HB THR A 70 4.847 7.119 -11.945 1.00 0.85 H new ATOM 0 HG1 THR A 70 6.350 6.944 -13.745 1.00 0.97 H new ATOM 0 HG21 THR A 70 6.953 8.399 -11.944 1.00 0.89 H new ATOM 0 HG22 THR A 70 6.494 7.886 -10.303 1.00 0.89 H new ATOM 0 HG23 THR A 70 7.783 7.024 -11.176 1.00 0.89 H new ATOM 1080 N VAL A 71 5.766 5.716 -8.576 1.00 0.56 N ATOM 1081 CA VAL A 71 5.363 6.203 -7.272 1.00 0.58 C ATOM 1082 C VAL A 71 6.373 7.231 -6.782 1.00 0.57 C ATOM 1083 O VAL A 71 7.520 6.899 -6.488 1.00 0.57 O ATOM 1084 CB VAL A 71 5.252 5.060 -6.238 1.00 0.60 C ATOM 1085 CG1 VAL A 71 4.809 5.595 -4.885 1.00 0.68 C ATOM 1086 CG2 VAL A 71 4.291 3.982 -6.723 1.00 0.65 C ATOM 0 H VAL A 71 6.696 5.298 -8.596 1.00 0.56 H new ATOM 0 HA VAL A 71 4.377 6.657 -7.375 1.00 0.58 H new ATOM 0 HB VAL A 71 6.240 4.614 -6.124 1.00 0.60 H new ATOM 0 HG11 VAL A 71 4.738 4.772 -4.174 1.00 0.68 H new ATOM 0 HG12 VAL A 71 5.536 6.323 -4.526 1.00 0.68 H new ATOM 0 HG13 VAL A 71 3.835 6.074 -4.984 1.00 0.68 H new ATOM 0 HG21 VAL A 71 4.229 3.188 -5.979 1.00 0.65 H new ATOM 0 HG22 VAL A 71 3.303 4.416 -6.873 1.00 0.65 H new ATOM 0 HG23 VAL A 71 4.653 3.569 -7.665 1.00 0.65 H new ATOM 1096 N THR A 72 5.951 8.479 -6.706 1.00 0.63 N ATOM 1097 CA THR A 72 6.841 9.555 -6.315 1.00 0.66 C ATOM 1098 C THR A 72 6.464 10.087 -4.937 1.00 0.70 C ATOM 1099 O THR A 72 5.398 10.678 -4.757 1.00 0.78 O ATOM 1100 CB THR A 72 6.793 10.709 -7.337 1.00 0.75 C ATOM 1101 OG1 THR A 72 6.949 10.192 -8.669 1.00 0.76 O ATOM 1102 CG2 THR A 72 7.882 11.731 -7.053 1.00 0.80 C ATOM 0 H THR A 72 4.996 8.773 -6.910 1.00 0.63 H new ATOM 0 HA THR A 72 7.853 9.152 -6.283 1.00 0.66 H new ATOM 0 HB THR A 72 5.825 11.202 -7.250 1.00 0.75 H new ATOM 0 HG1 THR A 72 6.916 10.930 -9.312 1.00 0.76 H new ATOM 0 HG21 THR A 72 7.827 12.535 -7.787 1.00 0.80 H new ATOM 0 HG22 THR A 72 7.743 12.143 -6.053 1.00 0.80 H new ATOM 0 HG23 THR A 72 8.858 11.249 -7.114 1.00 0.80 H new ATOM 1110 N VAL A 73 7.334 9.865 -3.964 1.00 0.70 N ATOM 1111 CA VAL A 73 7.096 10.333 -2.611 1.00 0.76 C ATOM 1112 C VAL A 73 7.745 11.697 -2.414 1.00 0.90 C ATOM 1113 O VAL A 73 8.965 11.807 -2.297 1.00 1.01 O ATOM 1114 CB VAL A 73 7.642 9.343 -1.562 1.00 0.79 C ATOM 1115 CG1 VAL A 73 7.283 9.799 -0.156 1.00 0.89 C ATOM 1116 CG2 VAL A 73 7.113 7.939 -1.823 1.00 0.75 C ATOM 0 H VAL A 73 8.213 9.362 -4.088 1.00 0.70 H new ATOM 0 HA VAL A 73 6.018 10.412 -2.471 1.00 0.76 H new ATOM 0 HB VAL A 73 8.728 9.320 -1.646 1.00 0.79 H new ATOM 0 HG11 VAL A 73 7.677 9.087 0.569 1.00 0.89 H new ATOM 0 HG12 VAL A 73 7.715 10.782 0.029 1.00 0.89 H new ATOM 0 HG13 VAL A 73 6.199 9.855 -0.057 1.00 0.89 H new ATOM 0 HG21 VAL A 73 7.510 7.255 -1.072 1.00 0.75 H new ATOM 0 HG22 VAL A 73 6.024 7.945 -1.770 1.00 0.75 H new ATOM 0 HG23 VAL A 73 7.426 7.611 -2.814 1.00 0.75 H new ATOM 1126 N THR A 74 6.928 12.737 -2.402 1.00 0.97 N ATOM 1127 CA THR A 74 7.425 14.091 -2.256 1.00 1.15 C ATOM 1128 C THR A 74 6.973 14.681 -0.923 1.00 1.11 C ATOM 1129 O THR A 74 5.972 14.247 -0.346 1.00 0.99 O ATOM 1130 CB THR A 74 6.954 14.994 -3.422 1.00 1.38 C ATOM 1131 OG1 THR A 74 7.505 16.309 -3.281 1.00 1.87 O ATOM 1132 CG2 THR A 74 5.433 15.082 -3.472 1.00 1.47 C ATOM 0 H THR A 74 5.914 12.667 -2.492 1.00 0.97 H new ATOM 0 HA THR A 74 8.514 14.050 -2.279 1.00 1.15 H new ATOM 0 HB THR A 74 7.305 14.548 -4.353 1.00 1.38 H new ATOM 0 HG1 THR A 74 7.203 16.872 -4.024 1.00 1.87 H new ATOM 0 HG21 THR A 74 5.133 15.723 -4.301 1.00 1.47 H new ATOM 0 HG22 THR A 74 5.015 14.085 -3.614 1.00 1.47 H new ATOM 0 HG23 THR A 74 5.062 15.501 -2.537 1.00 1.47 H new