USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 572 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 36 LYS NZ :NH3+ -168:sc= 0.807 (180deg=-0.27) USER MOD Set 1.2: A 39 THR OG1 : rot -2:sc= 0.866 USER MOD Set 2.1: A 22 GLN : amide:sc= -2.83! K(o=-2.1!,f=0.2) USER MOD Set 2.2: A 34 THR OG1 : rot 83:sc= 0.769 USER MOD Set 3.1: A 11 GLN : amide:sc= -1.17 K(o=-0.87,f=-0.28) USER MOD Set 3.2: A 19 TYR OH : rot 180:sc= 0.306 USER MOD Set 4.1: A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 21 SER OG : rot -29:sc= 0.554 USER MOD Single : A 2 SER OG : rot 35:sc= 0.0493 USER MOD Single : A 5 GLN : amide:sc= -0.991 X(o=-0.99,f=-0.65) USER MOD Single : A 6 ASN : amide:sc= -0.667 K(o=-0.67,f=-4.5!) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.885 (180deg=-1.4) USER MOD Single : A 9 ASN : amide:sc= -1.97 K(o=-2,f=-0.099) USER MOD Single : A 10 TYR OH : rot 165:sc= -0.193 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -159:sc= -0.186 (180deg=-0.733) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.65) USER MOD Single : A 35 THR OG1 : rot 170:sc= -0.197 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 70:sc= 1.27 USER MOD Single : A 72 LYS NZ :NH3+ 166:sc= -0.0247 (180deg=-0.224) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 HIS : no HD1:sc= -0.711 K(o=-0.71,f=-0.11) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 CYS SG : rot 180:sc= 0 USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.13) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N SER A 2 -3.598 -5.661 0.581 1.00 15.14 N ATOM 21 CA SER A 2 -2.711 -5.630 -0.590 1.00 12.20 C ATOM 22 C SER A 2 -3.448 -5.197 -1.868 1.00 12.24 C ATOM 23 O SER A 2 -3.949 -6.025 -2.636 1.00 22.33 O ATOM 24 CB SER A 2 -2.044 -6.997 -0.803 1.00 61.21 C ATOM 25 OG SER A 2 -1.265 -7.371 0.326 1.00 53.43 O ATOM 0 HA SER A 2 -1.943 -4.884 -0.385 1.00 12.20 H new ATOM 0 HB2 SER A 2 -2.808 -7.752 -0.987 1.00 61.21 H new ATOM 0 HB3 SER A 2 -1.411 -6.961 -1.689 1.00 61.21 H new ATOM 0 HG SER A 2 -1.697 -7.047 1.144 1.00 53.43 H new ATOM 31 N TRP A 3 -3.509 -3.887 -2.094 1.00 52.02 N ATOM 32 CA TRP A 3 -4.112 -3.339 -3.315 1.00 31.33 C ATOM 33 C TRP A 3 -3.453 -3.925 -4.573 1.00 23.51 C ATOM 34 O TRP A 3 -4.040 -3.925 -5.653 1.00 53.14 O ATOM 35 CB TRP A 3 -4.015 -1.809 -3.316 1.00 50.31 C ATOM 36 CG TRP A 3 -4.790 -1.176 -2.192 1.00 33.13 C ATOM 37 CD1 TRP A 3 -4.313 -0.805 -0.966 1.00 23.01 C ATOM 38 CD2 TRP A 3 -6.187 -0.856 -2.191 1.00 62.14 C ATOM 39 NE1 TRP A 3 -5.328 -0.276 -0.207 1.00 72.21 N ATOM 40 CE2 TRP A 3 -6.488 -0.295 -0.935 1.00 41.00 C ATOM 41 CE3 TRP A 3 -7.214 -0.989 -3.131 1.00 63.41 C ATOM 42 CZ2 TRP A 3 -7.772 0.132 -0.598 1.00 71.25 C ATOM 43 CZ3 TRP A 3 -8.486 -0.567 -2.796 1.00 23.23 C ATOM 44 CH2 TRP A 3 -8.756 -0.010 -1.539 1.00 65.31 C ATOM 0 H TRP A 3 -3.149 -3.182 -1.450 1.00 52.02 H new ATOM 0 HA TRP A 3 -5.164 -3.622 -3.329 1.00 31.33 H new ATOM 0 HB2 TRP A 3 -2.968 -1.516 -3.240 1.00 50.31 H new ATOM 0 HB3 TRP A 3 -4.385 -1.426 -4.267 1.00 50.31 H new ATOM 0 HD1 TRP A 3 -3.288 -0.912 -0.642 1.00 23.01 H new ATOM 0 HE1 TRP A 3 -5.233 0.075 0.746 1.00 72.21 H new ATOM 0 HE3 TRP A 3 -7.016 -1.415 -4.103 1.00 63.41 H new ATOM 0 HZ2 TRP A 3 -7.983 0.560 0.371 1.00 71.25 H new ATOM 0 HZ3 TRP A 3 -9.286 -0.668 -3.515 1.00 23.23 H new ATOM 0 HH2 TRP A 3 -9.760 0.314 -1.308 1.00 65.31 H new ATOM 55 N MET A 4 -2.232 -4.432 -4.412 1.00 41.42 N ATOM 56 CA MET A 4 -1.530 -5.138 -5.486 1.00 12.24 C ATOM 57 C MET A 4 -2.397 -6.274 -6.057 1.00 33.44 C ATOM 58 O MET A 4 -2.700 -6.297 -7.248 1.00 22.50 O ATOM 59 CB MET A 4 -0.201 -5.707 -4.967 1.00 2.44 C ATOM 60 CG MET A 4 0.719 -4.662 -4.349 1.00 31.53 C ATOM 61 SD MET A 4 0.033 -3.933 -2.844 1.00 43.21 S ATOM 62 CE MET A 4 1.346 -2.798 -2.388 1.00 32.13 C ATOM 0 H MET A 4 -1.704 -4.367 -3.542 1.00 41.42 H new ATOM 0 HA MET A 4 -1.328 -4.424 -6.284 1.00 12.24 H new ATOM 0 HB2 MET A 4 -0.412 -6.476 -4.224 1.00 2.44 H new ATOM 0 HB3 MET A 4 0.321 -6.194 -5.791 1.00 2.44 H new ATOM 0 HG2 MET A 4 1.681 -5.120 -4.120 1.00 31.53 H new ATOM 0 HG3 MET A 4 0.907 -3.873 -5.077 1.00 31.53 H new ATOM 0 HE1 MET A 4 1.070 -2.271 -1.475 1.00 32.13 H new ATOM 0 HE2 MET A 4 2.267 -3.356 -2.221 1.00 32.13 H new ATOM 0 HE3 MET A 4 1.499 -2.077 -3.191 1.00 32.13 H new ATOM 72 N GLN A 5 -2.815 -7.203 -5.193 1.00 12.45 N ATOM 73 CA GLN A 5 -3.660 -8.324 -5.625 1.00 73.32 C ATOM 74 C GLN A 5 -5.037 -7.833 -6.098 1.00 12.25 C ATOM 75 O GLN A 5 -5.625 -8.416 -7.013 1.00 50.20 O ATOM 76 CB GLN A 5 -3.812 -9.374 -4.510 1.00 73.15 C ATOM 77 CG GLN A 5 -4.389 -8.837 -3.206 1.00 64.24 C ATOM 78 CD GLN A 5 -4.509 -9.902 -2.129 1.00 61.33 C ATOM 79 OE1 GLN A 5 -5.541 -10.546 -1.983 1.00 23.22 O ATOM 80 NE2 GLN A 5 -3.449 -10.106 -1.373 1.00 60.32 N ATOM 0 H GLN A 5 -2.586 -7.204 -4.199 1.00 12.45 H new ATOM 0 HA GLN A 5 -3.161 -8.800 -6.469 1.00 73.32 H new ATOM 0 HB2 GLN A 5 -4.453 -10.178 -4.871 1.00 73.15 H new ATOM 0 HB3 GLN A 5 -2.835 -9.812 -4.306 1.00 73.15 H new ATOM 0 HG2 GLN A 5 -3.756 -8.028 -2.841 1.00 64.24 H new ATOM 0 HG3 GLN A 5 -5.373 -8.410 -3.399 1.00 64.24 H new ATOM 0 HE21 GLN A 5 -2.604 -9.553 -1.519 1.00 60.32 H new ATOM 0 HE22 GLN A 5 -3.473 -10.817 -0.642 1.00 60.32 H new ATOM 89 N ASN A 6 -5.548 -6.760 -5.478 1.00 21.44 N ATOM 90 CA ASN A 6 -6.809 -6.141 -5.932 1.00 53.21 C ATOM 91 C ASN A 6 -6.773 -5.829 -7.444 1.00 22.43 C ATOM 92 O ASN A 6 -7.741 -6.085 -8.166 1.00 51.54 O ATOM 93 CB ASN A 6 -7.108 -4.857 -5.145 1.00 41.24 C ATOM 94 CG ASN A 6 -7.322 -5.111 -3.663 1.00 52.11 C ATOM 95 OD1 ASN A 6 -6.754 -6.030 -3.087 1.00 54.12 O ATOM 96 ND2 ASN A 6 -8.146 -4.299 -3.028 1.00 71.53 N ATOM 0 H ASN A 6 -5.118 -6.306 -4.672 1.00 21.44 H new ATOM 0 HA ASN A 6 -7.605 -6.862 -5.747 1.00 53.21 H new ATOM 0 HB2 ASN A 6 -6.282 -4.157 -5.273 1.00 41.24 H new ATOM 0 HB3 ASN A 6 -7.997 -4.381 -5.559 1.00 41.24 H new ATOM 0 HD21 ASN A 6 -8.323 -4.429 -2.032 1.00 71.53 H new ATOM 0 HD22 ASN A 6 -8.606 -3.541 -3.533 1.00 71.53 H new ATOM 103 N LEU A 7 -5.654 -5.271 -7.914 1.00 71.11 N ATOM 104 CA LEU A 7 -5.459 -5.005 -9.348 1.00 20.42 C ATOM 105 C LEU A 7 -5.116 -6.293 -10.113 1.00 0.31 C ATOM 106 O LEU A 7 -5.626 -6.530 -11.210 1.00 52.13 O ATOM 107 CB LEU A 7 -4.354 -3.952 -9.569 1.00 13.22 C ATOM 108 CG LEU A 7 -4.764 -2.485 -9.324 1.00 2.33 C ATOM 109 CD1 LEU A 7 -5.186 -2.249 -7.876 1.00 55.40 C ATOM 110 CD2 LEU A 7 -3.629 -1.543 -9.711 1.00 24.21 C ATOM 0 H LEU A 7 -4.868 -4.994 -7.326 1.00 71.11 H new ATOM 0 HA LEU A 7 -6.399 -4.613 -9.736 1.00 20.42 H new ATOM 0 HB2 LEU A 7 -3.516 -4.189 -8.913 1.00 13.22 H new ATOM 0 HB3 LEU A 7 -3.993 -4.042 -10.593 1.00 13.22 H new ATOM 0 HG LEU A 7 -5.628 -2.275 -9.955 1.00 2.33 H new ATOM 0 HD11 LEU A 7 -5.467 -1.204 -7.745 1.00 55.40 H new ATOM 0 HD12 LEU A 7 -6.037 -2.887 -7.637 1.00 55.40 H new ATOM 0 HD13 LEU A 7 -4.356 -2.488 -7.212 1.00 55.40 H new ATOM 0 HD21 LEU A 7 -3.935 -0.512 -9.532 1.00 24.21 H new ATOM 0 HD22 LEU A 7 -2.748 -1.770 -9.111 1.00 24.21 H new ATOM 0 HD23 LEU A 7 -3.392 -1.673 -10.767 1.00 24.21 H new ATOM 122 N LYS A 8 -4.270 -7.131 -9.511 1.00 20.52 N ATOM 123 CA LYS A 8 -3.827 -8.391 -10.132 1.00 53.44 C ATOM 124 C LYS A 8 -5.018 -9.222 -10.658 1.00 2.35 C ATOM 125 O LYS A 8 -4.907 -9.924 -11.666 1.00 54.43 O ATOM 126 CB LYS A 8 -3.008 -9.211 -9.112 1.00 4.50 C ATOM 127 CG LYS A 8 -2.040 -10.240 -9.717 1.00 45.15 C ATOM 128 CD LYS A 8 -2.755 -11.413 -10.393 1.00 53.53 C ATOM 129 CE LYS A 8 -1.785 -12.494 -10.858 1.00 32.33 C ATOM 130 NZ LYS A 8 -1.138 -13.193 -9.719 1.00 35.54 N ATOM 0 H LYS A 8 -3.873 -6.962 -8.587 1.00 20.52 H new ATOM 0 HA LYS A 8 -3.201 -8.144 -10.990 1.00 53.44 H new ATOM 0 HB2 LYS A 8 -2.436 -8.521 -8.492 1.00 4.50 H new ATOM 0 HB3 LYS A 8 -3.700 -9.733 -8.452 1.00 4.50 H new ATOM 0 HG2 LYS A 8 -1.401 -9.743 -10.447 1.00 45.15 H new ATOM 0 HG3 LYS A 8 -1.389 -10.623 -8.931 1.00 45.15 H new ATOM 0 HD2 LYS A 8 -3.473 -11.847 -9.697 1.00 53.53 H new ATOM 0 HD3 LYS A 8 -3.322 -11.045 -11.248 1.00 53.53 H new ATOM 0 HE2 LYS A 8 -2.319 -13.220 -11.472 1.00 32.33 H new ATOM 0 HE3 LYS A 8 -1.018 -12.045 -11.490 1.00 32.33 H new ATOM 0 HZ1 LYS A 8 -0.296 -13.702 -10.057 1.00 35.54 H new ATOM 0 HZ2 LYS A 8 -0.856 -12.497 -9.000 1.00 35.54 H new ATOM 0 HZ3 LYS A 8 -1.808 -13.870 -9.302 1.00 35.54 H new ATOM 144 N ASN A 9 -6.159 -9.126 -9.978 1.00 42.54 N ATOM 145 CA ASN A 9 -7.359 -9.900 -10.339 1.00 24.54 C ATOM 146 C ASN A 9 -7.766 -9.769 -11.827 1.00 53.45 C ATOM 147 O ASN A 9 -8.538 -10.587 -12.326 1.00 42.12 O ATOM 148 CB ASN A 9 -8.533 -9.485 -9.446 1.00 23.44 C ATOM 149 CG ASN A 9 -8.270 -9.737 -7.971 1.00 73.51 C ATOM 150 OD1 ASN A 9 -8.767 -9.020 -7.110 1.00 51.15 O ATOM 151 ND2 ASN A 9 -7.499 -10.761 -7.661 1.00 22.43 N ATOM 0 H ASN A 9 -6.284 -8.518 -9.169 1.00 42.54 H new ATOM 0 HA ASN A 9 -7.104 -10.948 -10.181 1.00 24.54 H new ATOM 0 HB2 ASN A 9 -8.742 -8.426 -9.597 1.00 23.44 H new ATOM 0 HB3 ASN A 9 -9.425 -10.032 -9.750 1.00 23.44 H new ATOM 0 HD21 ASN A 9 -7.303 -10.974 -6.683 1.00 22.43 H new ATOM 0 HD22 ASN A 9 -7.099 -11.340 -8.399 1.00 22.43 H new ATOM 158 N TYR A 10 -7.261 -8.754 -12.536 1.00 1.40 N ATOM 159 CA TYR A 10 -7.587 -8.587 -13.965 1.00 52.20 C ATOM 160 C TYR A 10 -6.332 -8.398 -14.843 1.00 42.35 C ATOM 161 O TYR A 10 -6.369 -7.692 -15.854 1.00 52.11 O ATOM 162 CB TYR A 10 -8.573 -7.417 -14.161 1.00 53.33 C ATOM 163 CG TYR A 10 -8.128 -6.088 -13.569 1.00 4.14 C ATOM 164 CD1 TYR A 10 -7.292 -5.225 -14.275 1.00 2.01 C ATOM 165 CD2 TYR A 10 -8.565 -5.687 -12.311 1.00 1.53 C ATOM 166 CE1 TYR A 10 -6.907 -4.009 -13.743 1.00 60.31 C ATOM 167 CE2 TYR A 10 -8.181 -4.473 -11.773 1.00 44.54 C ATOM 168 CZ TYR A 10 -7.354 -3.637 -12.492 1.00 51.51 C ATOM 169 OH TYR A 10 -6.978 -2.423 -11.961 1.00 54.24 O ATOM 0 H TYR A 10 -6.635 -8.044 -12.156 1.00 1.40 H new ATOM 0 HA TYR A 10 -8.063 -9.511 -14.293 1.00 52.20 H new ATOM 0 HB2 TYR A 10 -8.743 -7.282 -15.229 1.00 53.33 H new ATOM 0 HB3 TYR A 10 -9.530 -7.692 -13.718 1.00 53.33 H new ATOM 0 HD1 TYR A 10 -6.939 -5.511 -15.255 1.00 2.01 H new ATOM 0 HD2 TYR A 10 -9.216 -6.336 -11.744 1.00 1.53 H new ATOM 0 HE1 TYR A 10 -6.259 -3.353 -14.304 1.00 60.31 H new ATOM 0 HE2 TYR A 10 -8.528 -4.181 -10.793 1.00 44.54 H new ATOM 0 HH TYR A 10 -7.555 -2.206 -11.199 1.00 54.24 H new ATOM 179 N GLN A 11 -5.233 -9.066 -14.486 1.00 52.21 N ATOM 180 CA GLN A 11 -3.989 -8.973 -15.271 1.00 35.03 C ATOM 181 C GLN A 11 -4.099 -9.695 -16.624 1.00 32.01 C ATOM 182 O GLN A 11 -3.745 -10.868 -16.760 1.00 32.24 O ATOM 183 CB GLN A 11 -2.787 -9.509 -14.474 1.00 21.12 C ATOM 184 CG GLN A 11 -2.484 -8.684 -13.235 1.00 62.24 C ATOM 185 CD GLN A 11 -2.124 -7.242 -13.550 1.00 73.45 C ATOM 186 OE1 GLN A 11 -2.494 -6.330 -12.828 1.00 53.02 O ATOM 187 NE2 GLN A 11 -1.358 -7.031 -14.598 1.00 32.11 N ATOM 0 H GLN A 11 -5.173 -9.673 -13.668 1.00 52.21 H new ATOM 0 HA GLN A 11 -3.828 -7.915 -15.476 1.00 35.03 H new ATOM 0 HB2 GLN A 11 -2.984 -10.540 -14.179 1.00 21.12 H new ATOM 0 HB3 GLN A 11 -1.908 -9.524 -15.118 1.00 21.12 H new ATOM 0 HG2 GLN A 11 -3.351 -8.699 -12.575 1.00 62.24 H new ATOM 0 HG3 GLN A 11 -1.661 -9.147 -12.691 1.00 62.24 H new ATOM 0 HE21 GLN A 11 -1.066 -7.814 -15.182 1.00 32.11 H new ATOM 0 HE22 GLN A 11 -1.056 -6.084 -14.827 1.00 32.11 H new ATOM 196 N HIS A 12 -4.636 -8.985 -17.607 1.00 1.34 N ATOM 197 CA HIS A 12 -4.649 -9.438 -18.998 1.00 70.22 C ATOM 198 C HIS A 12 -4.065 -8.334 -19.890 1.00 55.14 C ATOM 199 O HIS A 12 -4.780 -7.416 -20.298 1.00 61.35 O ATOM 200 CB HIS A 12 -6.081 -9.789 -19.427 1.00 73.42 C ATOM 201 CG HIS A 12 -6.197 -10.266 -20.844 1.00 14.45 C ATOM 202 ND1 HIS A 12 -5.883 -11.549 -21.233 1.00 30.14 N ATOM 203 CD2 HIS A 12 -6.596 -9.623 -21.969 1.00 15.11 C ATOM 204 CE1 HIS A 12 -6.078 -11.677 -22.529 1.00 71.43 C ATOM 205 NE2 HIS A 12 -6.510 -10.525 -22.999 1.00 51.12 N ATOM 0 H HIS A 12 -5.077 -8.076 -17.466 1.00 1.34 H new ATOM 0 HA HIS A 12 -4.040 -10.336 -19.099 1.00 70.22 H new ATOM 0 HB2 HIS A 12 -6.469 -10.561 -18.762 1.00 73.42 H new ATOM 0 HB3 HIS A 12 -6.713 -8.910 -19.298 1.00 73.42 H new ATOM 0 HD2 HIS A 12 -6.920 -8.595 -22.041 1.00 15.11 H new ATOM 0 HE1 HIS A 12 -5.912 -12.574 -23.108 1.00 71.43 H new ATOM 0 HE2 HIS A 12 -6.743 -10.334 -23.973 1.00 51.12 H new ATOM 214 N LEU A 13 -2.763 -8.424 -20.168 1.00 10.35 N ATOM 215 CA LEU A 13 -2.014 -7.329 -20.803 1.00 20.42 C ATOM 216 C LEU A 13 -2.213 -6.015 -20.016 1.00 12.11 C ATOM 217 O LEU A 13 -2.987 -5.140 -20.406 1.00 4.11 O ATOM 218 CB LEU A 13 -2.416 -7.166 -22.279 1.00 40.22 C ATOM 219 CG LEU A 13 -1.554 -6.188 -23.102 1.00 43.43 C ATOM 220 CD1 LEU A 13 -0.080 -6.587 -23.049 1.00 43.23 C ATOM 221 CD2 LEU A 13 -2.044 -6.129 -24.550 1.00 52.13 C ATOM 0 H LEU A 13 -2.199 -9.249 -19.963 1.00 10.35 H new ATOM 0 HA LEU A 13 -0.953 -7.579 -20.782 1.00 20.42 H new ATOM 0 HB2 LEU A 13 -2.379 -8.145 -22.757 1.00 40.22 H new ATOM 0 HB3 LEU A 13 -3.452 -6.831 -22.319 1.00 40.22 H new ATOM 0 HG LEU A 13 -1.653 -5.195 -22.664 1.00 43.43 H new ATOM 0 HD11 LEU A 13 0.509 -5.883 -23.637 1.00 43.23 H new ATOM 0 HD12 LEU A 13 0.264 -6.573 -22.015 1.00 43.23 H new ATOM 0 HD13 LEU A 13 0.040 -7.590 -23.458 1.00 43.23 H new ATOM 0 HD21 LEU A 13 -1.424 -5.434 -25.116 1.00 52.13 H new ATOM 0 HD22 LEU A 13 -1.978 -7.121 -24.997 1.00 52.13 H new ATOM 0 HD23 LEU A 13 -3.080 -5.790 -24.570 1.00 52.13 H new ATOM 233 N ARG A 14 -1.511 -5.914 -18.890 1.00 32.42 N ATOM 234 CA ARG A 14 -1.691 -4.822 -17.919 1.00 21.34 C ATOM 235 C ARG A 14 -0.463 -4.761 -16.995 1.00 52.22 C ATOM 236 O ARG A 14 0.018 -5.801 -16.556 1.00 61.01 O ATOM 237 CB ARG A 14 -2.975 -5.069 -17.099 1.00 54.51 C ATOM 238 CG ARG A 14 -3.302 -3.986 -16.073 1.00 24.40 C ATOM 239 CD ARG A 14 -3.536 -2.629 -16.727 1.00 72.40 C ATOM 240 NE ARG A 14 -4.644 -2.657 -17.681 1.00 54.13 N ATOM 241 CZ ARG A 14 -4.731 -1.879 -18.728 1.00 64.11 C ATOM 242 NH1 ARG A 14 -3.781 -1.044 -19.010 1.00 55.33 N ATOM 243 NH2 ARG A 14 -5.769 -1.946 -19.497 1.00 61.43 N ATOM 0 H ARG A 14 -0.796 -6.588 -18.618 1.00 32.42 H new ATOM 0 HA ARG A 14 -1.789 -3.870 -18.441 1.00 21.34 H new ATOM 0 HB2 ARG A 14 -3.815 -5.163 -17.787 1.00 54.51 H new ATOM 0 HB3 ARG A 14 -2.879 -6.023 -16.581 1.00 54.51 H new ATOM 0 HG2 ARG A 14 -4.190 -4.275 -15.512 1.00 24.40 H new ATOM 0 HG3 ARG A 14 -2.484 -3.907 -15.357 1.00 24.40 H new ATOM 0 HD2 ARG A 14 -3.742 -1.887 -15.956 1.00 72.40 H new ATOM 0 HD3 ARG A 14 -2.627 -2.313 -17.238 1.00 72.40 H new ATOM 0 HE ARG A 14 -5.397 -3.326 -17.519 1.00 54.13 H new ATOM 0 HH11 ARG A 14 -2.956 -0.990 -18.413 1.00 55.33 H new ATOM 0 HH12 ARG A 14 -3.858 -0.441 -19.829 1.00 55.33 H new ATOM 0 HH21 ARG A 14 -6.518 -2.605 -19.286 1.00 61.43 H new ATOM 0 HH22 ARG A 14 -5.838 -1.340 -20.314 1.00 61.43 H new ATOM 257 N ASP A 15 0.047 -3.563 -16.695 1.00 61.45 N ATOM 258 CA ASP A 15 1.341 -3.456 -15.992 1.00 54.51 C ATOM 259 C ASP A 15 1.479 -2.209 -15.077 1.00 13.12 C ATOM 260 O ASP A 15 2.391 -1.398 -15.259 1.00 2.53 O ATOM 261 CB ASP A 15 2.464 -3.489 -17.043 1.00 62.00 C ATOM 262 CG ASP A 15 2.152 -2.623 -18.260 1.00 23.12 C ATOM 263 OD1 ASP A 15 1.502 -3.124 -19.204 1.00 64.20 O ATOM 264 OD2 ASP A 15 2.550 -1.436 -18.285 1.00 64.44 O ATOM 0 H ASP A 15 -0.397 -2.672 -16.918 1.00 61.45 H new ATOM 0 HA ASP A 15 1.410 -4.304 -15.310 1.00 54.51 H new ATOM 0 HB2 ASP A 15 3.394 -3.148 -16.587 1.00 62.00 H new ATOM 0 HB3 ASP A 15 2.626 -4.518 -17.365 1.00 62.00 H new ATOM 269 N PRO A 16 0.583 -2.030 -14.080 1.00 75.04 N ATOM 270 CA PRO A 16 0.693 -0.949 -13.093 1.00 22.00 C ATOM 271 C PRO A 16 1.332 -1.351 -11.716 1.00 32.24 C ATOM 272 O PRO A 16 2.522 -1.709 -11.630 1.00 21.23 O ATOM 273 CB PRO A 16 -0.779 -0.549 -12.931 1.00 43.00 C ATOM 274 CG PRO A 16 -1.557 -1.822 -13.131 1.00 64.11 C ATOM 275 CD PRO A 16 -0.655 -2.796 -13.872 1.00 13.52 C ATOM 0 HA PRO A 16 1.369 -0.161 -13.427 1.00 22.00 H new ATOM 0 HB2 PRO A 16 -0.966 -0.124 -11.945 1.00 43.00 H new ATOM 0 HB3 PRO A 16 -1.065 0.207 -13.663 1.00 43.00 H new ATOM 0 HG2 PRO A 16 -1.865 -2.238 -12.172 1.00 64.11 H new ATOM 0 HG3 PRO A 16 -2.466 -1.631 -13.702 1.00 64.11 H new ATOM 0 HD2 PRO A 16 -0.475 -3.699 -13.289 1.00 13.52 H new ATOM 0 HD3 PRO A 16 -1.096 -3.110 -14.818 1.00 13.52 H new ATOM 283 N SER A 17 0.519 -1.301 -10.644 1.00 1.41 N ATOM 284 CA SER A 17 1.025 -1.302 -9.255 1.00 24.25 C ATOM 285 C SER A 17 1.607 -2.650 -8.815 1.00 24.34 C ATOM 286 O SER A 17 2.751 -2.723 -8.363 1.00 61.11 O ATOM 287 CB SER A 17 -0.097 -0.901 -8.286 1.00 23.43 C ATOM 288 OG SER A 17 -0.590 0.402 -8.567 1.00 64.04 O ATOM 0 H SER A 17 -0.498 -1.259 -10.713 1.00 1.41 H new ATOM 0 HA SER A 17 1.839 -0.577 -9.230 1.00 24.25 H new ATOM 0 HB2 SER A 17 -0.912 -1.622 -8.354 1.00 23.43 H new ATOM 0 HB3 SER A 17 0.276 -0.937 -7.262 1.00 23.43 H new ATOM 0 HG SER A 17 -1.304 0.625 -7.934 1.00 64.04 H new ATOM 294 N GLU A 18 0.809 -3.703 -8.926 1.00 52.01 N ATOM 295 CA GLU A 18 1.207 -5.038 -8.460 1.00 2.01 C ATOM 296 C GLU A 18 2.595 -5.447 -8.988 1.00 41.42 C ATOM 297 O GLU A 18 3.411 -5.955 -8.231 1.00 63.41 O ATOM 298 CB GLU A 18 0.136 -6.089 -8.827 1.00 33.25 C ATOM 299 CG GLU A 18 -0.079 -6.314 -10.324 1.00 35.14 C ATOM 300 CD GLU A 18 -0.238 -5.021 -11.104 1.00 54.12 C ATOM 301 OE1 GLU A 18 -1.204 -4.270 -10.842 1.00 45.12 O ATOM 302 OE2 GLU A 18 0.636 -4.729 -11.942 1.00 62.33 O ATOM 0 H GLU A 18 -0.124 -3.665 -9.336 1.00 52.01 H new ATOM 0 HA GLU A 18 1.283 -4.993 -7.374 1.00 2.01 H new ATOM 0 HB2 GLU A 18 0.413 -7.039 -8.371 1.00 33.25 H new ATOM 0 HB3 GLU A 18 -0.812 -5.786 -8.383 1.00 33.25 H new ATOM 0 HG2 GLU A 18 0.766 -6.872 -10.726 1.00 35.14 H new ATOM 0 HG3 GLU A 18 -0.966 -6.930 -10.469 1.00 35.14 H new ATOM 309 N TYR A 19 2.878 -5.181 -10.266 1.00 64.43 N ATOM 310 CA TYR A 19 4.182 -5.521 -10.857 1.00 60.44 C ATOM 311 C TYR A 19 5.319 -4.668 -10.263 1.00 24.11 C ATOM 312 O TYR A 19 6.346 -5.210 -9.810 1.00 22.04 O ATOM 313 CB TYR A 19 4.151 -5.363 -12.386 1.00 32.43 C ATOM 314 CG TYR A 19 3.223 -6.333 -13.104 1.00 51.55 C ATOM 315 CD1 TYR A 19 2.552 -7.343 -12.417 1.00 74.32 C ATOM 316 CD2 TYR A 19 3.017 -6.232 -14.474 1.00 72.33 C ATOM 317 CE1 TYR A 19 1.707 -8.217 -13.076 1.00 0.51 C ATOM 318 CE2 TYR A 19 2.175 -7.103 -15.137 1.00 52.32 C ATOM 319 CZ TYR A 19 1.520 -8.091 -14.435 1.00 24.10 C ATOM 320 OH TYR A 19 0.677 -8.961 -15.098 1.00 44.33 O ATOM 0 H TYR A 19 2.227 -4.733 -10.912 1.00 64.43 H new ATOM 0 HA TYR A 19 4.380 -6.565 -10.613 1.00 60.44 H new ATOM 0 HB2 TYR A 19 3.847 -4.344 -12.627 1.00 32.43 H new ATOM 0 HB3 TYR A 19 5.162 -5.494 -12.772 1.00 32.43 H new ATOM 0 HD1 TYR A 19 2.694 -7.445 -11.351 1.00 74.32 H new ATOM 0 HD2 TYR A 19 3.525 -5.458 -15.031 1.00 72.33 H new ATOM 0 HE1 TYR A 19 1.196 -8.995 -12.528 1.00 0.51 H new ATOM 0 HE2 TYR A 19 2.030 -7.010 -16.203 1.00 52.32 H new ATOM 0 HH TYR A 19 0.656 -8.734 -16.051 1.00 44.33 H new ATOM 330 N MET A 20 5.138 -3.336 -10.247 1.00 45.44 N ATOM 331 CA MET A 20 6.159 -2.439 -9.676 1.00 74.24 C ATOM 332 C MET A 20 6.343 -2.688 -8.165 1.00 42.45 C ATOM 333 O MET A 20 7.321 -2.245 -7.563 1.00 71.21 O ATOM 334 CB MET A 20 5.812 -0.963 -9.936 1.00 64.45 C ATOM 335 CG MET A 20 4.557 -0.478 -9.224 1.00 23.24 C ATOM 336 SD MET A 20 4.202 1.263 -9.533 1.00 74.34 S ATOM 337 CE MET A 20 5.669 2.044 -8.861 1.00 20.51 C ATOM 0 H MET A 20 4.312 -2.864 -10.615 1.00 45.44 H new ATOM 0 HA MET A 20 7.102 -2.663 -10.175 1.00 74.24 H new ATOM 0 HB2 MET A 20 6.654 -0.344 -9.625 1.00 64.45 H new ATOM 0 HB3 MET A 20 5.687 -0.815 -11.009 1.00 64.45 H new ATOM 0 HG2 MET A 20 3.707 -1.080 -9.547 1.00 23.24 H new ATOM 0 HG3 MET A 20 4.670 -0.636 -8.151 1.00 23.24 H new ATOM 0 HE1 MET A 20 5.454 3.088 -8.635 1.00 20.51 H new ATOM 0 HE2 MET A 20 5.969 1.529 -7.948 1.00 20.51 H new ATOM 0 HE3 MET A 20 6.477 1.990 -9.591 1.00 20.51 H new ATOM 347 N SER A 21 5.383 -3.393 -7.561 1.00 20.02 N ATOM 348 CA SER A 21 5.474 -3.808 -6.147 1.00 55.11 C ATOM 349 C SER A 21 5.766 -5.315 -6.022 1.00 42.02 C ATOM 350 O SER A 21 5.989 -5.824 -4.924 1.00 61.21 O ATOM 351 CB SER A 21 4.167 -3.479 -5.408 1.00 12.54 C ATOM 352 OG SER A 21 4.219 -3.887 -4.048 1.00 73.23 O ATOM 0 H SER A 21 4.527 -3.693 -8.027 1.00 20.02 H new ATOM 0 HA SER A 21 6.298 -3.256 -5.695 1.00 55.11 H new ATOM 0 HB2 SER A 21 3.979 -2.407 -5.460 1.00 12.54 H new ATOM 0 HB3 SER A 21 3.333 -3.973 -5.905 1.00 12.54 H new ATOM 0 HG SER A 21 4.813 -4.662 -3.961 1.00 73.23 H new ATOM 358 N GLN A 22 5.751 -6.016 -7.154 1.00 32.10 N ATOM 359 CA GLN A 22 5.988 -7.466 -7.199 1.00 32.42 C ATOM 360 C GLN A 22 7.485 -7.795 -7.135 1.00 31.24 C ATOM 361 O GLN A 22 7.895 -8.754 -6.479 1.00 0.21 O ATOM 362 CB GLN A 22 5.369 -8.044 -8.485 1.00 54.11 C ATOM 363 CG GLN A 22 5.592 -9.538 -8.693 1.00 12.21 C ATOM 364 CD GLN A 22 4.845 -10.078 -9.906 1.00 12.34 C ATOM 365 OE1 GLN A 22 3.722 -10.558 -9.804 1.00 32.22 O ATOM 366 NE2 GLN A 22 5.455 -9.979 -11.070 1.00 74.55 N ATOM 0 H GLN A 22 5.575 -5.599 -8.068 1.00 32.10 H new ATOM 0 HA GLN A 22 5.516 -7.919 -6.327 1.00 32.42 H new ATOM 0 HB2 GLN A 22 4.296 -7.850 -8.473 1.00 54.11 H new ATOM 0 HB3 GLN A 22 5.780 -7.508 -9.341 1.00 54.11 H new ATOM 0 HG2 GLN A 22 6.658 -9.729 -8.813 1.00 12.21 H new ATOM 0 HG3 GLN A 22 5.269 -10.077 -7.802 1.00 12.21 H new ATOM 0 HE21 GLN A 22 6.390 -9.575 -11.123 1.00 74.55 H new ATOM 0 HE22 GLN A 22 4.992 -10.307 -11.918 1.00 74.55 H new ATOM 375 N VAL A 23 8.306 -7.006 -7.825 1.00 32.04 N ATOM 376 CA VAL A 23 9.759 -7.250 -7.830 1.00 52.22 C ATOM 377 C VAL A 23 10.550 -6.175 -7.063 1.00 23.31 C ATOM 378 O VAL A 23 10.232 -4.987 -7.112 1.00 51.30 O ATOM 379 CB VAL A 23 10.312 -7.349 -9.269 1.00 43.02 C ATOM 380 CG1 VAL A 23 10.030 -6.068 -10.042 1.00 65.33 C ATOM 381 CG2 VAL A 23 11.810 -7.673 -9.263 1.00 63.32 C ATOM 0 H VAL A 23 8.004 -6.205 -8.380 1.00 32.04 H new ATOM 0 HA VAL A 23 9.895 -8.203 -7.318 1.00 52.22 H new ATOM 0 HB VAL A 23 9.800 -8.168 -9.774 1.00 43.02 H new ATOM 0 HG11 VAL A 23 10.427 -6.158 -11.053 1.00 65.33 H new ATOM 0 HG12 VAL A 23 8.954 -5.901 -10.089 1.00 65.33 H new ATOM 0 HG13 VAL A 23 10.506 -5.227 -9.538 1.00 65.33 H new ATOM 0 HG21 VAL A 23 12.173 -7.737 -10.289 1.00 63.32 H new ATOM 0 HG22 VAL A 23 12.350 -6.887 -8.735 1.00 63.32 H new ATOM 0 HG23 VAL A 23 11.974 -8.626 -8.760 1.00 63.32 H new ATOM 391 N TYR A 24 11.590 -6.616 -6.356 1.00 64.30 N ATOM 392 CA TYR A 24 12.509 -5.709 -5.656 1.00 2.21 C ATOM 393 C TYR A 24 13.654 -5.241 -6.573 1.00 30.21 C ATOM 394 O TYR A 24 14.141 -4.117 -6.446 1.00 32.14 O ATOM 395 CB TYR A 24 13.087 -6.411 -4.419 1.00 51.30 C ATOM 396 CG TYR A 24 14.150 -5.604 -3.693 1.00 31.34 C ATOM 397 CD1 TYR A 24 13.799 -4.612 -2.784 1.00 23.14 C ATOM 398 CD2 TYR A 24 15.505 -5.835 -3.921 1.00 44.22 C ATOM 399 CE1 TYR A 24 14.764 -3.877 -2.125 1.00 40.55 C ATOM 400 CE2 TYR A 24 16.474 -5.103 -3.264 1.00 14.33 C ATOM 401 CZ TYR A 24 16.098 -4.127 -2.369 1.00 35.13 C ATOM 402 OH TYR A 24 17.062 -3.401 -1.712 1.00 32.34 O ATOM 0 H TYR A 24 11.821 -7.604 -6.250 1.00 64.30 H new ATOM 0 HA TYR A 24 11.944 -4.828 -5.352 1.00 2.21 H new ATOM 0 HB2 TYR A 24 12.275 -6.631 -3.726 1.00 51.30 H new ATOM 0 HB3 TYR A 24 13.515 -7.367 -4.722 1.00 51.30 H new ATOM 0 HD1 TYR A 24 12.755 -4.413 -2.591 1.00 23.14 H new ATOM 0 HD2 TYR A 24 15.802 -6.600 -4.623 1.00 44.22 H new ATOM 0 HE1 TYR A 24 14.476 -3.110 -1.422 1.00 40.55 H new ATOM 0 HE2 TYR A 24 17.520 -5.295 -3.451 1.00 14.33 H new ATOM 0 HH TYR A 24 17.950 -3.703 -1.997 1.00 32.34 H new ATOM 412 N GLY A 25 14.087 -6.117 -7.483 1.00 41.21 N ATOM 413 CA GLY A 25 15.201 -5.799 -8.379 1.00 70.25 C ATOM 414 C GLY A 25 14.900 -4.640 -9.329 1.00 21.02 C ATOM 415 O GLY A 25 15.224 -3.485 -9.037 1.00 1.14 O ATOM 0 H GLY A 25 13.687 -7.045 -7.618 1.00 41.21 H new ATOM 0 HA2 GLY A 25 16.079 -5.552 -7.782 1.00 70.25 H new ATOM 0 HA3 GLY A 25 15.452 -6.684 -8.964 1.00 70.25 H new ATOM 419 N ASP A 26 14.294 -4.947 -10.476 1.00 15.13 N ATOM 420 CA ASP A 26 13.865 -3.916 -11.430 1.00 2.31 C ATOM 421 C ASP A 26 12.338 -3.926 -11.619 1.00 13.02 C ATOM 422 O ASP A 26 11.797 -4.782 -12.325 1.00 14.43 O ATOM 423 CB ASP A 26 14.562 -4.107 -12.786 1.00 24.33 C ATOM 424 CG ASP A 26 16.019 -3.682 -12.754 1.00 4.00 C ATOM 425 OD1 ASP A 26 16.277 -2.464 -12.662 1.00 54.34 O ATOM 426 OD2 ASP A 26 16.909 -4.555 -12.834 1.00 40.41 O ATOM 0 H ASP A 26 14.087 -5.902 -10.770 1.00 15.13 H new ATOM 0 HA ASP A 26 14.152 -2.949 -11.017 1.00 2.31 H new ATOM 0 HB2 ASP A 26 14.499 -5.155 -13.079 1.00 24.33 H new ATOM 0 HB3 ASP A 26 14.035 -3.531 -13.546 1.00 24.33 H new ATOM 431 N PRO A 27 11.616 -2.980 -10.979 1.00 74.03 N ATOM 432 CA PRO A 27 10.156 -2.842 -11.148 1.00 12.42 C ATOM 433 C PRO A 27 9.730 -2.788 -12.626 1.00 34.51 C ATOM 434 O PRO A 27 8.709 -3.363 -13.013 1.00 43.40 O ATOM 435 CB PRO A 27 9.848 -1.518 -10.439 1.00 33.33 C ATOM 436 CG PRO A 27 10.917 -1.392 -9.408 1.00 53.31 C ATOM 437 CD PRO A 27 12.155 -1.984 -10.029 1.00 62.13 C ATOM 0 HA PRO A 27 9.614 -3.696 -10.742 1.00 12.42 H new ATOM 0 HB2 PRO A 27 9.867 -0.680 -11.136 1.00 33.33 H new ATOM 0 HB3 PRO A 27 8.857 -1.532 -9.985 1.00 33.33 H new ATOM 0 HG2 PRO A 27 11.077 -0.349 -9.135 1.00 53.31 H new ATOM 0 HG3 PRO A 27 10.645 -1.922 -8.495 1.00 53.31 H new ATOM 0 HD2 PRO A 27 12.752 -1.226 -10.536 1.00 62.13 H new ATOM 0 HD3 PRO A 27 12.798 -2.448 -9.281 1.00 62.13 H new ATOM 445 N LEU A 28 10.531 -2.113 -13.452 1.00 1.53 N ATOM 446 CA LEU A 28 10.248 -1.994 -14.889 1.00 41.12 C ATOM 447 C LEU A 28 10.419 -3.345 -15.611 1.00 21.04 C ATOM 448 O LEU A 28 9.766 -3.605 -16.627 1.00 2.45 O ATOM 449 CB LEU A 28 11.166 -0.933 -15.519 1.00 12.11 C ATOM 450 CG LEU A 28 10.891 -0.605 -16.997 1.00 53.05 C ATOM 451 CD1 LEU A 28 9.467 -0.082 -17.179 1.00 45.25 C ATOM 452 CD2 LEU A 28 11.913 0.403 -17.523 1.00 40.32 C ATOM 0 H LEU A 28 11.383 -1.639 -13.153 1.00 1.53 H new ATOM 0 HA LEU A 28 9.209 -1.685 -15.004 1.00 41.12 H new ATOM 0 HB2 LEU A 28 11.079 -0.014 -14.940 1.00 12.11 H new ATOM 0 HB3 LEU A 28 12.198 -1.271 -15.427 1.00 12.11 H new ATOM 0 HG LEU A 28 10.990 -1.523 -17.576 1.00 53.05 H new ATOM 0 HD11 LEU A 28 9.294 0.144 -18.231 1.00 45.25 H new ATOM 0 HD12 LEU A 28 8.756 -0.839 -16.849 1.00 45.25 H new ATOM 0 HD13 LEU A 28 9.334 0.823 -16.587 1.00 45.25 H new ATOM 0 HD21 LEU A 28 11.702 0.622 -18.570 1.00 40.32 H new ATOM 0 HD22 LEU A 28 11.851 1.322 -16.940 1.00 40.32 H new ATOM 0 HD23 LEU A 28 12.916 -0.016 -17.435 1.00 40.32 H new ATOM 464 N ALA A 29 11.292 -4.204 -15.077 1.00 73.33 N ATOM 465 CA ALA A 29 11.517 -5.537 -15.650 1.00 4.55 C ATOM 466 C ALA A 29 10.241 -6.387 -15.594 1.00 72.14 C ATOM 467 O ALA A 29 9.624 -6.655 -16.623 1.00 0.00 O ATOM 468 CB ALA A 29 12.662 -6.243 -14.934 1.00 13.22 C ATOM 0 H ALA A 29 11.854 -4.002 -14.250 1.00 73.33 H new ATOM 0 HA ALA A 29 11.790 -5.409 -16.698 1.00 4.55 H new ATOM 0 HB1 ALA A 29 12.813 -7.229 -15.373 1.00 13.22 H new ATOM 0 HB2 ALA A 29 13.574 -5.656 -15.039 1.00 13.22 H new ATOM 0 HB3 ALA A 29 12.419 -6.350 -13.877 1.00 13.22 H new ATOM 474 N TYR A 30 9.823 -6.777 -14.384 1.00 70.42 N ATOM 475 CA TYR A 30 8.589 -7.564 -14.214 1.00 45.20 C ATOM 476 C TYR A 30 7.375 -6.851 -14.821 1.00 73.41 C ATOM 477 O TYR A 30 6.430 -7.500 -15.261 1.00 21.03 O ATOM 478 CB TYR A 30 8.320 -7.872 -12.734 1.00 1.34 C ATOM 479 CG TYR A 30 9.194 -8.973 -12.157 1.00 35.42 C ATOM 480 CD1 TYR A 30 10.565 -8.980 -12.363 1.00 11.32 C ATOM 481 CD2 TYR A 30 8.644 -10.004 -11.398 1.00 74.25 C ATOM 482 CE1 TYR A 30 11.358 -9.976 -11.834 1.00 73.45 C ATOM 483 CE2 TYR A 30 9.435 -11.002 -10.863 1.00 43.54 C ATOM 484 CZ TYR A 30 10.793 -10.984 -11.083 1.00 33.45 C ATOM 485 OH TYR A 30 11.593 -11.973 -10.546 1.00 15.45 O ATOM 0 H TYR A 30 10.313 -6.565 -13.515 1.00 70.42 H new ATOM 0 HA TYR A 30 8.741 -8.503 -14.746 1.00 45.20 H new ATOM 0 HB2 TYR A 30 8.470 -6.962 -12.152 1.00 1.34 H new ATOM 0 HB3 TYR A 30 7.274 -8.156 -12.618 1.00 1.34 H new ATOM 0 HD1 TYR A 30 11.019 -8.193 -12.947 1.00 11.32 H new ATOM 0 HD2 TYR A 30 7.578 -10.023 -11.225 1.00 74.25 H new ATOM 0 HE1 TYR A 30 12.424 -9.966 -12.008 1.00 73.45 H new ATOM 0 HE2 TYR A 30 8.990 -11.792 -10.276 1.00 43.54 H new ATOM 0 HH TYR A 30 11.038 -12.606 -10.044 1.00 15.45 H new ATOM 495 N LEU A 31 7.400 -5.521 -14.826 1.00 30.41 N ATOM 496 CA LEU A 31 6.358 -4.730 -15.486 1.00 1.12 C ATOM 497 C LEU A 31 6.154 -5.217 -16.937 1.00 42.30 C ATOM 498 O LEU A 31 5.106 -5.776 -17.278 1.00 61.44 O ATOM 499 CB LEU A 31 6.746 -3.236 -15.431 1.00 61.13 C ATOM 500 CG LEU A 31 5.705 -2.221 -15.952 1.00 71.14 C ATOM 501 CD1 LEU A 31 5.928 -0.850 -15.313 1.00 51.14 C ATOM 502 CD2 LEU A 31 5.762 -2.097 -17.476 1.00 43.24 C ATOM 0 H LEU A 31 8.130 -4.965 -14.381 1.00 30.41 H new ATOM 0 HA LEU A 31 5.408 -4.858 -14.967 1.00 1.12 H new ATOM 0 HB2 LEU A 31 6.976 -2.984 -14.396 1.00 61.13 H new ATOM 0 HB3 LEU A 31 7.664 -3.103 -16.003 1.00 61.13 H new ATOM 0 HG LEU A 31 4.718 -2.590 -15.675 1.00 71.14 H new ATOM 0 HD11 LEU A 31 5.186 -0.147 -15.691 1.00 51.14 H new ATOM 0 HD12 LEU A 31 5.831 -0.933 -14.231 1.00 51.14 H new ATOM 0 HD13 LEU A 31 6.927 -0.491 -15.561 1.00 51.14 H new ATOM 0 HD21 LEU A 31 5.017 -1.375 -17.810 1.00 43.24 H new ATOM 0 HD22 LEU A 31 6.754 -1.760 -17.777 1.00 43.24 H new ATOM 0 HD23 LEU A 31 5.556 -3.067 -17.928 1.00 43.24 H new ATOM 514 N GLN A 32 7.183 -5.055 -17.767 1.00 45.23 N ATOM 515 CA GLN A 32 7.118 -5.475 -19.173 1.00 45.23 C ATOM 516 C GLN A 32 7.074 -7.008 -19.318 1.00 44.33 C ATOM 517 O GLN A 32 6.262 -7.547 -20.069 1.00 24.32 O ATOM 518 CB GLN A 32 8.318 -4.914 -19.953 1.00 42.14 C ATOM 519 CG GLN A 32 8.303 -3.398 -20.116 1.00 45.21 C ATOM 520 CD GLN A 32 7.099 -2.903 -20.901 1.00 12.22 C ATOM 521 OE1 GLN A 32 6.568 -3.599 -21.762 1.00 23.41 O ATOM 522 NE2 GLN A 32 6.673 -1.690 -20.625 1.00 11.44 N ATOM 0 H GLN A 32 8.072 -4.637 -17.494 1.00 45.23 H new ATOM 0 HA GLN A 32 6.192 -5.075 -19.586 1.00 45.23 H new ATOM 0 HB2 GLN A 32 9.237 -5.204 -19.443 1.00 42.14 H new ATOM 0 HB3 GLN A 32 8.343 -5.374 -20.941 1.00 42.14 H new ATOM 0 HG2 GLN A 32 8.306 -2.931 -19.131 1.00 45.21 H new ATOM 0 HG3 GLN A 32 9.216 -3.082 -20.621 1.00 45.21 H new ATOM 0 HE21 GLN A 32 7.137 -1.138 -19.903 1.00 11.44 H new ATOM 0 HE22 GLN A 32 5.878 -1.301 -21.132 1.00 11.44 H new ATOM 531 N GLU A 33 7.944 -7.704 -18.591 1.00 64.15 N ATOM 532 CA GLU A 33 8.068 -9.164 -18.711 1.00 1.25 C ATOM 533 C GLU A 33 6.787 -9.915 -18.301 1.00 1.44 C ATOM 534 O GLU A 33 6.404 -10.895 -18.946 1.00 11.11 O ATOM 535 CB GLU A 33 9.261 -9.672 -17.886 1.00 30.42 C ATOM 536 CG GLU A 33 10.605 -9.108 -18.341 1.00 30.24 C ATOM 537 CD GLU A 33 11.782 -9.697 -17.577 1.00 21.41 C ATOM 538 OE1 GLU A 33 12.153 -9.137 -16.521 1.00 33.32 O ATOM 539 OE2 GLU A 33 12.336 -10.718 -18.038 1.00 65.22 O ATOM 0 H GLU A 33 8.577 -7.285 -17.910 1.00 64.15 H new ATOM 0 HA GLU A 33 8.235 -9.373 -19.768 1.00 1.25 H new ATOM 0 HB2 GLU A 33 9.104 -9.413 -16.839 1.00 30.42 H new ATOM 0 HB3 GLU A 33 9.295 -10.760 -17.944 1.00 30.42 H new ATOM 0 HG2 GLU A 33 10.734 -9.304 -19.405 1.00 30.24 H new ATOM 0 HG3 GLU A 33 10.601 -8.025 -18.214 1.00 30.24 H new ATOM 546 N THR A 34 6.118 -9.462 -17.243 1.00 32.43 N ATOM 547 CA THR A 34 4.916 -10.154 -16.755 1.00 43.51 C ATOM 548 C THR A 34 3.670 -9.782 -17.577 1.00 71.45 C ATOM 549 O THR A 34 2.810 -10.625 -17.814 1.00 21.14 O ATOM 550 CB THR A 34 4.644 -9.878 -15.256 1.00 20.50 C ATOM 551 OG1 THR A 34 5.842 -10.079 -14.490 1.00 51.12 O ATOM 552 CG2 THR A 34 3.552 -10.798 -14.720 1.00 0.23 C ATOM 0 H THR A 34 6.378 -8.632 -16.711 1.00 32.43 H new ATOM 0 HA THR A 34 5.117 -11.218 -16.877 1.00 43.51 H new ATOM 0 HB THR A 34 4.314 -8.843 -15.162 1.00 20.50 H new ATOM 0 HG1 THR A 34 6.393 -9.269 -14.526 1.00 51.12 H new ATOM 0 HG21 THR A 34 3.381 -10.583 -13.665 1.00 0.23 H new ATOM 0 HG22 THR A 34 2.631 -10.633 -15.278 1.00 0.23 H new ATOM 0 HG23 THR A 34 3.863 -11.836 -14.833 1.00 0.23 H new ATOM 560 N THR A 35 3.565 -8.521 -18.018 1.00 64.11 N ATOM 561 CA THR A 35 2.457 -8.127 -18.911 1.00 34.25 C ATOM 562 C THR A 35 2.599 -8.819 -20.278 1.00 24.14 C ATOM 563 O THR A 35 1.611 -9.140 -20.942 1.00 52.23 O ATOM 564 CB THR A 35 2.373 -6.587 -19.104 1.00 13.41 C ATOM 565 OG1 THR A 35 1.134 -6.228 -19.733 1.00 2.34 O ATOM 566 CG2 THR A 35 3.529 -6.055 -19.944 1.00 54.14 C ATOM 0 H THR A 35 4.214 -7.770 -17.781 1.00 64.11 H new ATOM 0 HA THR A 35 1.532 -8.449 -18.433 1.00 34.25 H new ATOM 0 HB THR A 35 2.432 -6.138 -18.113 1.00 13.41 H new ATOM 0 HG1 THR A 35 1.023 -5.255 -19.705 1.00 2.34 H new ATOM 0 HG21 THR A 35 3.432 -4.975 -20.054 1.00 54.14 H new ATOM 0 HG22 THR A 35 4.473 -6.286 -19.451 1.00 54.14 H new ATOM 0 HG23 THR A 35 3.509 -6.523 -20.928 1.00 54.14 H new ATOM 574 N LYS A 36 3.851 -9.059 -20.678 1.00 71.41 N ATOM 575 CA LYS A 36 4.168 -9.832 -21.888 1.00 14.43 C ATOM 576 C LYS A 36 4.009 -11.345 -21.639 1.00 45.20 C ATOM 577 O LYS A 36 3.935 -12.136 -22.582 1.00 35.14 O ATOM 578 CB LYS A 36 5.609 -9.514 -22.326 1.00 13.01 C ATOM 579 CG LYS A 36 6.116 -10.267 -23.564 1.00 44.44 C ATOM 580 CD LYS A 36 5.459 -9.801 -24.872 1.00 1.53 C ATOM 581 CE LYS A 36 4.144 -10.518 -25.163 1.00 74.35 C ATOM 582 NZ LYS A 36 4.335 -11.988 -25.307 1.00 65.53 N ATOM 0 H LYS A 36 4.673 -8.725 -20.175 1.00 71.41 H new ATOM 0 HA LYS A 36 3.471 -9.551 -22.678 1.00 14.43 H new ATOM 0 HB2 LYS A 36 5.681 -8.444 -22.521 1.00 13.01 H new ATOM 0 HB3 LYS A 36 6.278 -9.732 -21.493 1.00 13.01 H new ATOM 0 HG2 LYS A 36 7.196 -10.138 -23.642 1.00 44.44 H new ATOM 0 HG3 LYS A 36 5.931 -11.333 -23.433 1.00 44.44 H new ATOM 0 HD2 LYS A 36 5.278 -8.727 -24.820 1.00 1.53 H new ATOM 0 HD3 LYS A 36 6.149 -9.968 -25.699 1.00 1.53 H new ATOM 0 HE2 LYS A 36 3.437 -10.321 -24.358 1.00 74.35 H new ATOM 0 HE3 LYS A 36 3.706 -10.117 -26.077 1.00 74.35 H new ATOM 0 HZ1 LYS A 36 3.471 -12.413 -25.701 1.00 65.53 H new ATOM 0 HZ2 LYS A 36 5.134 -12.173 -25.946 1.00 65.53 H new ATOM 0 HZ3 LYS A 36 4.533 -12.405 -24.375 1.00 65.53 H new ATOM 596 N PHE A 37 3.972 -11.727 -20.363 1.00 62.24 N ATOM 597 CA PHE A 37 3.790 -13.122 -19.950 1.00 11.02 C ATOM 598 C PHE A 37 4.996 -14.002 -20.335 1.00 12.50 C ATOM 599 O PHE A 37 4.953 -14.719 -21.336 1.00 64.51 O ATOM 600 CB PHE A 37 2.483 -13.692 -20.534 1.00 24.42 C ATOM 601 CG PHE A 37 2.079 -15.025 -19.956 1.00 63.35 C ATOM 602 CD1 PHE A 37 1.390 -15.088 -18.755 1.00 23.10 C ATOM 603 CD2 PHE A 37 2.385 -16.209 -20.612 1.00 5.21 C ATOM 604 CE1 PHE A 37 1.014 -16.301 -18.219 1.00 30.21 C ATOM 605 CE2 PHE A 37 2.010 -17.427 -20.079 1.00 14.22 C ATOM 606 CZ PHE A 37 1.325 -17.473 -18.882 1.00 72.35 C ATOM 0 H PHE A 37 4.068 -11.077 -19.583 1.00 62.24 H new ATOM 0 HA PHE A 37 3.721 -13.135 -18.862 1.00 11.02 H new ATOM 0 HB2 PHE A 37 1.679 -12.976 -20.364 1.00 24.42 H new ATOM 0 HB3 PHE A 37 2.595 -13.795 -21.613 1.00 24.42 H new ATOM 0 HD1 PHE A 37 1.145 -14.175 -18.233 1.00 23.10 H new ATOM 0 HD2 PHE A 37 2.922 -16.178 -21.549 1.00 5.21 H new ATOM 0 HE1 PHE A 37 0.477 -16.335 -17.282 1.00 30.21 H new ATOM 0 HE2 PHE A 37 2.253 -18.342 -20.599 1.00 14.22 H new ATOM 0 HZ PHE A 37 1.032 -18.425 -18.463 1.00 72.35 H new ATOM 616 N VAL A 38 6.082 -13.878 -19.546 1.00 74.24 N ATOM 617 CA VAL A 38 7.295 -14.733 -19.639 1.00 42.01 C ATOM 618 C VAL A 38 7.412 -15.529 -20.959 1.00 11.50 C ATOM 619 O VAL A 38 7.276 -16.753 -20.984 1.00 43.14 O ATOM 620 CB VAL A 38 7.380 -15.705 -18.428 1.00 4.54 C ATOM 621 CG1 VAL A 38 7.621 -14.926 -17.136 1.00 1.14 C ATOM 622 CG2 VAL A 38 6.111 -16.554 -18.308 1.00 72.11 C ATOM 0 H VAL A 38 6.148 -13.172 -18.813 1.00 74.24 H new ATOM 0 HA VAL A 38 8.136 -14.040 -19.623 1.00 42.01 H new ATOM 0 HB VAL A 38 8.221 -16.378 -18.596 1.00 4.54 H new ATOM 0 HG11 VAL A 38 7.678 -15.620 -16.298 1.00 1.14 H new ATOM 0 HG12 VAL A 38 8.557 -14.373 -17.214 1.00 1.14 H new ATOM 0 HG13 VAL A 38 6.800 -14.228 -16.974 1.00 1.14 H new ATOM 0 HG21 VAL A 38 6.201 -17.223 -17.452 1.00 72.11 H new ATOM 0 HG22 VAL A 38 5.249 -15.902 -18.170 1.00 72.11 H new ATOM 0 HG23 VAL A 38 5.979 -17.142 -19.216 1.00 72.11 H new ATOM 632 N THR A 39 7.676 -14.823 -22.055 1.00 43.43 N ATOM 633 CA THR A 39 7.638 -15.430 -23.393 1.00 1.34 C ATOM 634 C THR A 39 9.014 -15.931 -23.871 1.00 10.31 C ATOM 635 O THR A 39 9.164 -17.096 -24.239 1.00 44.00 O ATOM 636 CB THR A 39 7.088 -14.426 -24.439 1.00 45.31 C ATOM 637 OG1 THR A 39 5.843 -13.861 -23.988 1.00 42.02 O ATOM 638 CG2 THR A 39 6.877 -15.102 -25.791 1.00 41.13 C ATOM 0 H THR A 39 7.919 -13.832 -22.049 1.00 43.43 H new ATOM 0 HA THR A 39 6.976 -16.292 -23.306 1.00 1.34 H new ATOM 0 HB THR A 39 7.826 -13.632 -24.555 1.00 45.31 H new ATOM 0 HG1 THR A 39 5.598 -14.256 -23.125 1.00 42.02 H new ATOM 0 HG21 THR A 39 6.491 -14.375 -26.505 1.00 41.13 H new ATOM 0 HG22 THR A 39 7.827 -15.497 -26.153 1.00 41.13 H new ATOM 0 HG23 THR A 39 6.163 -15.918 -25.682 1.00 41.13 H new ATOM 646 N GLU A 40 10.015 -15.049 -23.863 1.00 53.22 N ATOM 647 CA GLU A 40 11.307 -15.330 -24.514 1.00 54.42 C ATOM 648 C GLU A 40 12.344 -15.959 -23.557 1.00 42.45 C ATOM 649 O GLU A 40 12.261 -15.811 -22.333 1.00 74.01 O ATOM 650 CB GLU A 40 11.866 -14.029 -25.113 1.00 31.13 C ATOM 651 CG GLU A 40 13.033 -14.241 -26.071 1.00 42.04 C ATOM 652 CD GLU A 40 12.662 -15.110 -27.265 1.00 44.42 C ATOM 653 OE1 GLU A 40 12.757 -16.351 -27.153 1.00 51.03 O ATOM 654 OE2 GLU A 40 12.263 -14.557 -28.313 1.00 12.50 O ATOM 0 H GLU A 40 9.961 -14.134 -23.415 1.00 53.22 H new ATOM 0 HA GLU A 40 11.122 -16.065 -25.298 1.00 54.42 H new ATOM 0 HB2 GLU A 40 11.066 -13.510 -25.640 1.00 31.13 H new ATOM 0 HB3 GLU A 40 12.189 -13.376 -24.302 1.00 31.13 H new ATOM 0 HG2 GLU A 40 13.386 -13.273 -26.427 1.00 42.04 H new ATOM 0 HG3 GLU A 40 13.860 -14.704 -25.533 1.00 42.04 H new ATOM 661 N ARG A 41 13.343 -16.649 -24.126 1.00 12.40 N ATOM 662 CA ARG A 41 14.397 -17.285 -23.313 1.00 60.21 C ATOM 663 C ARG A 41 15.236 -16.253 -22.534 1.00 74.33 C ATOM 664 O ARG A 41 15.890 -16.606 -21.554 1.00 62.13 O ATOM 665 CB ARG A 41 15.304 -18.235 -24.140 1.00 40.40 C ATOM 666 CG ARG A 41 15.173 -18.131 -25.661 1.00 33.40 C ATOM 667 CD ARG A 41 15.782 -16.854 -26.219 1.00 15.32 C ATOM 668 NE ARG A 41 15.703 -16.817 -27.676 1.00 35.12 N ATOM 669 CZ ARG A 41 16.147 -15.842 -28.417 1.00 20.40 C ATOM 670 NH1 ARG A 41 16.633 -14.773 -27.884 1.00 44.02 N ATOM 671 NH2 ARG A 41 16.074 -15.934 -29.704 1.00 14.24 N ATOM 0 H ARG A 41 13.446 -16.782 -25.132 1.00 12.40 H new ATOM 0 HA ARG A 41 13.874 -17.902 -22.582 1.00 60.21 H new ATOM 0 HB2 ARG A 41 16.342 -18.040 -23.870 1.00 40.40 H new ATOM 0 HB3 ARG A 41 15.085 -19.261 -23.846 1.00 40.40 H new ATOM 0 HG2 ARG A 41 15.658 -18.991 -26.123 1.00 33.40 H new ATOM 0 HG3 ARG A 41 14.119 -18.175 -25.934 1.00 33.40 H new ATOM 0 HD2 ARG A 41 15.263 -15.990 -25.803 1.00 15.32 H new ATOM 0 HD3 ARG A 41 16.824 -16.780 -25.908 1.00 15.32 H new ATOM 0 HE ARG A 41 15.269 -17.611 -28.147 1.00 35.12 H new ATOM 0 HH11 ARG A 41 16.674 -14.682 -26.869 1.00 44.02 H new ATOM 0 HH12 ARG A 41 16.977 -14.018 -28.478 1.00 44.02 H new ATOM 0 HH21 ARG A 41 15.671 -16.766 -30.134 1.00 14.24 H new ATOM 0 HH22 ARG A 41 16.420 -15.174 -30.290 1.00 14.24 H new ATOM 685 N GLU A 42 15.218 -14.984 -22.956 1.00 41.45 N ATOM 686 CA GLU A 42 15.775 -13.905 -22.125 1.00 24.34 C ATOM 687 C GLU A 42 15.026 -13.837 -20.789 1.00 13.41 C ATOM 688 O GLU A 42 15.633 -13.684 -19.730 1.00 22.21 O ATOM 689 CB GLU A 42 15.696 -12.542 -22.837 1.00 65.44 C ATOM 690 CG GLU A 42 16.773 -12.320 -23.900 1.00 64.41 C ATOM 691 CD GLU A 42 16.626 -13.221 -25.114 1.00 71.02 C ATOM 692 OE1 GLU A 42 17.152 -14.352 -25.095 1.00 53.02 O ATOM 693 OE2 GLU A 42 15.991 -12.796 -26.100 1.00 64.31 O ATOM 0 H GLU A 42 14.832 -14.680 -23.850 1.00 41.45 H new ATOM 0 HA GLU A 42 16.827 -14.130 -21.947 1.00 24.34 H new ATOM 0 HB2 GLU A 42 14.716 -12.447 -23.305 1.00 65.44 H new ATOM 0 HB3 GLU A 42 15.771 -11.751 -22.091 1.00 65.44 H new ATOM 0 HG2 GLU A 42 16.742 -11.280 -24.224 1.00 64.41 H new ATOM 0 HG3 GLU A 42 17.753 -12.485 -23.452 1.00 64.41 H new ATOM 700 N TYR A 43 13.701 -13.984 -20.862 1.00 1.01 N ATOM 701 CA TYR A 43 12.842 -14.021 -19.672 1.00 51.11 C ATOM 702 C TYR A 43 13.098 -15.303 -18.861 1.00 20.12 C ATOM 703 O TYR A 43 12.764 -15.393 -17.678 1.00 52.34 O ATOM 704 CB TYR A 43 11.358 -13.955 -20.081 1.00 5.53 C ATOM 705 CG TYR A 43 10.931 -12.670 -20.782 1.00 21.23 C ATOM 706 CD1 TYR A 43 11.819 -11.914 -21.547 1.00 21.04 C ATOM 707 CD2 TYR A 43 9.622 -12.214 -20.673 1.00 24.00 C ATOM 708 CE1 TYR A 43 11.413 -10.751 -22.175 1.00 44.14 C ATOM 709 CE2 TYR A 43 9.211 -11.056 -21.298 1.00 45.24 C ATOM 710 CZ TYR A 43 10.107 -10.327 -22.046 1.00 51.54 C ATOM 711 OH TYR A 43 9.693 -9.170 -22.666 1.00 13.22 O ATOM 0 H TYR A 43 13.194 -14.080 -21.742 1.00 1.01 H new ATOM 0 HA TYR A 43 13.081 -13.157 -19.052 1.00 51.11 H new ATOM 0 HB2 TYR A 43 11.142 -14.797 -20.739 1.00 5.53 H new ATOM 0 HB3 TYR A 43 10.746 -14.083 -19.188 1.00 5.53 H new ATOM 0 HD1 TYR A 43 12.842 -12.243 -21.651 1.00 21.04 H new ATOM 0 HD2 TYR A 43 8.912 -12.779 -20.086 1.00 24.00 H new ATOM 0 HE1 TYR A 43 12.115 -10.178 -22.763 1.00 44.14 H new ATOM 0 HE2 TYR A 43 8.189 -10.722 -21.201 1.00 45.24 H new ATOM 0 HH TYR A 43 8.744 -9.017 -22.473 1.00 13.22 H new ATOM 721 N TYR A 44 13.650 -16.316 -19.528 1.00 4.54 N ATOM 722 CA TYR A 44 14.046 -17.564 -18.858 1.00 34.41 C ATOM 723 C TYR A 44 15.538 -17.563 -18.440 1.00 30.12 C ATOM 724 O TYR A 44 15.989 -18.471 -17.738 1.00 54.24 O ATOM 725 CB TYR A 44 13.758 -18.769 -19.768 1.00 62.34 C ATOM 726 CG TYR A 44 12.299 -18.901 -20.180 1.00 31.04 C ATOM 727 CD1 TYR A 44 11.276 -18.823 -19.240 1.00 1.15 C ATOM 728 CD2 TYR A 44 11.946 -19.108 -21.511 1.00 61.03 C ATOM 729 CE1 TYR A 44 9.949 -18.946 -19.613 1.00 25.01 C ATOM 730 CE2 TYR A 44 10.623 -19.232 -21.890 1.00 21.02 C ATOM 731 CZ TYR A 44 9.629 -19.152 -20.940 1.00 71.33 C ATOM 732 OH TYR A 44 8.308 -19.278 -21.320 1.00 71.33 O ATOM 0 H TYR A 44 13.835 -16.301 -20.531 1.00 4.54 H new ATOM 0 HA TYR A 44 13.453 -17.640 -17.947 1.00 34.41 H new ATOM 0 HB2 TYR A 44 14.372 -18.688 -20.665 1.00 62.34 H new ATOM 0 HB3 TYR A 44 14.063 -19.680 -19.254 1.00 62.34 H new ATOM 0 HD1 TYR A 44 11.522 -18.664 -18.201 1.00 1.15 H new ATOM 0 HD2 TYR A 44 12.721 -19.173 -22.261 1.00 61.03 H new ATOM 0 HE1 TYR A 44 9.168 -18.881 -18.870 1.00 25.01 H new ATOM 0 HE2 TYR A 44 10.369 -19.391 -22.928 1.00 21.02 H new ATOM 0 HH TYR A 44 7.858 -18.412 -21.229 1.00 71.33 H new ATOM 742 N GLU A 45 16.299 -16.554 -18.874 1.00 31.25 N ATOM 743 CA GLU A 45 17.741 -16.469 -18.557 1.00 41.35 C ATOM 744 C GLU A 45 18.012 -15.454 -17.427 1.00 21.54 C ATOM 745 O GLU A 45 18.274 -15.840 -16.281 1.00 21.35 O ATOM 746 CB GLU A 45 18.532 -16.101 -19.833 1.00 15.45 C ATOM 747 CG GLU A 45 20.051 -16.313 -19.752 1.00 74.31 C ATOM 748 CD GLU A 45 20.800 -15.190 -19.042 1.00 41.22 C ATOM 749 OE1 GLU A 45 20.772 -14.042 -19.540 1.00 72.34 O ATOM 750 OE2 GLU A 45 21.456 -15.457 -18.011 1.00 13.15 O ATOM 0 H GLU A 45 15.949 -15.784 -19.444 1.00 31.25 H new ATOM 0 HA GLU A 45 18.075 -17.443 -18.200 1.00 41.35 H new ATOM 0 HB2 GLU A 45 18.144 -16.691 -20.663 1.00 15.45 H new ATOM 0 HB3 GLU A 45 18.341 -15.054 -20.069 1.00 15.45 H new ATOM 0 HG2 GLU A 45 20.249 -17.251 -19.234 1.00 74.31 H new ATOM 0 HG3 GLU A 45 20.447 -16.417 -20.762 1.00 74.31 H new ATOM 757 N ASP A 46 17.955 -14.162 -17.759 1.00 43.24 N ATOM 758 CA ASP A 46 18.123 -13.086 -16.771 1.00 1.04 C ATOM 759 C ASP A 46 17.802 -11.715 -17.390 1.00 31.11 C ATOM 760 O ASP A 46 18.078 -11.468 -18.566 1.00 74.44 O ATOM 761 CB ASP A 46 19.542 -13.082 -16.177 1.00 50.20 C ATOM 762 CG ASP A 46 19.725 -11.999 -15.121 1.00 4.23 C ATOM 763 OD1 ASP A 46 18.778 -11.753 -14.342 1.00 45.43 O ATOM 764 OD2 ASP A 46 20.812 -11.382 -15.063 1.00 40.34 O ATOM 0 H ASP A 46 17.793 -13.831 -18.710 1.00 43.24 H new ATOM 0 HA ASP A 46 17.418 -13.277 -15.962 1.00 1.04 H new ATOM 0 HB2 ASP A 46 19.751 -14.056 -15.735 1.00 50.20 H new ATOM 0 HB3 ASP A 46 20.268 -12.933 -16.977 1.00 50.20 H new ATOM 769 N PHE A 47 17.237 -10.818 -16.583 1.00 43.12 N ATOM 770 CA PHE A 47 16.818 -9.494 -17.064 1.00 71.35 C ATOM 771 C PHE A 47 16.868 -8.460 -15.923 1.00 23.42 C ATOM 772 O PHE A 47 17.581 -7.457 -16.003 1.00 13.40 O ATOM 773 CB PHE A 47 15.398 -9.580 -17.645 1.00 35.41 C ATOM 774 CG PHE A 47 15.044 -8.464 -18.600 1.00 74.51 C ATOM 775 CD1 PHE A 47 14.505 -7.270 -18.141 1.00 65.22 C ATOM 776 CD2 PHE A 47 15.247 -8.619 -19.965 1.00 25.20 C ATOM 777 CE1 PHE A 47 14.178 -6.258 -19.025 1.00 22.25 C ATOM 778 CE2 PHE A 47 14.922 -7.612 -20.850 1.00 52.42 C ATOM 779 CZ PHE A 47 14.387 -6.429 -20.381 1.00 51.43 C ATOM 0 H PHE A 47 17.057 -10.980 -15.592 1.00 43.12 H new ATOM 0 HA PHE A 47 17.505 -9.170 -17.846 1.00 71.35 H new ATOM 0 HB2 PHE A 47 15.288 -10.533 -18.163 1.00 35.41 H new ATOM 0 HB3 PHE A 47 14.682 -9.579 -16.823 1.00 35.41 H new ATOM 0 HD1 PHE A 47 14.339 -7.130 -17.083 1.00 65.22 H new ATOM 0 HD2 PHE A 47 15.666 -9.542 -20.339 1.00 25.20 H new ATOM 0 HE1 PHE A 47 13.759 -5.334 -18.656 1.00 22.25 H new ATOM 0 HE2 PHE A 47 15.086 -7.749 -21.909 1.00 52.42 H new ATOM 0 HZ PHE A 47 14.132 -5.639 -21.072 1.00 51.43 H new ATOM 789 N GLY A 48 16.109 -8.716 -14.861 1.00 33.10 N ATOM 790 CA GLY A 48 16.121 -7.846 -13.682 1.00 24.24 C ATOM 791 C GLY A 48 15.249 -8.401 -12.561 1.00 61.00 C ATOM 792 O GLY A 48 14.330 -7.737 -12.077 1.00 13.11 O ATOM 0 H GLY A 48 15.479 -9.515 -14.790 1.00 33.10 H new ATOM 0 HA2 GLY A 48 17.144 -7.732 -13.324 1.00 24.24 H new ATOM 0 HA3 GLY A 48 15.768 -6.853 -13.959 1.00 24.24 H new ATOM 1115 N PRO A 71 -1.904 -15.016 -3.143 1.00 31.42 N ATOM 1116 CA PRO A 71 -1.962 -16.468 -2.889 1.00 74.02 C ATOM 1117 C PRO A 71 -3.007 -17.214 -3.754 1.00 4.34 C ATOM 1118 O PRO A 71 -2.651 -17.923 -4.697 1.00 53.42 O ATOM 1119 CB PRO A 71 -2.322 -16.564 -1.391 1.00 31.41 C ATOM 1120 CG PRO A 71 -2.052 -15.204 -0.833 1.00 42.23 C ATOM 1121 CD PRO A 71 -2.311 -14.241 -1.960 1.00 2.51 C ATOM 0 HA PRO A 71 -1.018 -16.946 -3.149 1.00 74.02 H new ATOM 0 HB2 PRO A 71 -3.366 -16.845 -1.255 1.00 31.41 H new ATOM 0 HB3 PRO A 71 -1.720 -17.322 -0.889 1.00 31.41 H new ATOM 0 HG2 PRO A 71 -2.700 -14.994 0.018 1.00 42.23 H new ATOM 0 HG3 PRO A 71 -1.025 -15.124 -0.478 1.00 42.23 H new ATOM 0 HD2 PRO A 71 -3.359 -13.947 -2.009 1.00 2.51 H new ATOM 0 HD3 PRO A 71 -1.728 -13.326 -1.854 1.00 2.51 H new ATOM 1129 N LYS A 72 -4.294 -17.064 -3.427 1.00 13.11 N ATOM 1130 CA LYS A 72 -5.364 -17.804 -4.127 1.00 51.00 C ATOM 1131 C LYS A 72 -6.171 -16.914 -5.091 1.00 23.44 C ATOM 1132 O LYS A 72 -7.271 -17.282 -5.508 1.00 54.31 O ATOM 1133 CB LYS A 72 -6.315 -18.473 -3.108 1.00 33.11 C ATOM 1134 CG LYS A 72 -5.789 -19.786 -2.518 1.00 44.51 C ATOM 1135 CD LYS A 72 -4.526 -19.588 -1.682 1.00 51.35 C ATOM 1136 CE LYS A 72 -3.958 -20.912 -1.180 1.00 34.44 C ATOM 1137 NZ LYS A 72 -3.545 -21.804 -2.297 1.00 61.23 N ATOM 0 H LYS A 72 -4.625 -16.443 -2.688 1.00 13.11 H new ATOM 0 HA LYS A 72 -4.873 -18.569 -4.728 1.00 51.00 H new ATOM 0 HB2 LYS A 72 -6.505 -17.774 -2.294 1.00 33.11 H new ATOM 0 HB3 LYS A 72 -7.272 -18.665 -3.594 1.00 33.11 H new ATOM 0 HG2 LYS A 72 -6.564 -20.238 -1.898 1.00 44.51 H new ATOM 0 HG3 LYS A 72 -5.579 -20.486 -3.327 1.00 44.51 H new ATOM 0 HD2 LYS A 72 -3.773 -19.074 -2.279 1.00 51.35 H new ATOM 0 HD3 LYS A 72 -4.752 -18.945 -0.831 1.00 51.35 H new ATOM 0 HE2 LYS A 72 -3.100 -20.717 -0.536 1.00 34.44 H new ATOM 0 HE3 LYS A 72 -4.706 -21.419 -0.570 1.00 34.44 H new ATOM 0 HZ1 LYS A 72 -2.956 -22.576 -1.925 1.00 61.23 H new ATOM 0 HZ2 LYS A 72 -4.390 -22.202 -2.754 1.00 61.23 H new ATOM 0 HZ3 LYS A 72 -2.999 -21.258 -2.994 1.00 61.23 H new ATOM 1151 N LEU A 73 -5.628 -15.757 -5.464 1.00 73.31 N ATOM 1152 CA LEU A 73 -6.328 -14.853 -6.392 1.00 71.35 C ATOM 1153 C LEU A 73 -6.131 -15.289 -7.854 1.00 53.25 C ATOM 1154 O LEU A 73 -6.904 -14.913 -8.736 1.00 71.22 O ATOM 1155 CB LEU A 73 -5.867 -13.398 -6.204 1.00 1.12 C ATOM 1156 CG LEU A 73 -6.298 -12.716 -4.887 1.00 55.11 C ATOM 1157 CD1 LEU A 73 -7.820 -12.735 -4.732 1.00 64.15 C ATOM 1158 CD2 LEU A 73 -5.622 -13.362 -3.677 1.00 22.41 C ATOM 0 H LEU A 73 -4.719 -15.421 -5.147 1.00 73.31 H new ATOM 0 HA LEU A 73 -7.391 -14.910 -6.159 1.00 71.35 H new ATOM 0 HB2 LEU A 73 -4.779 -13.372 -6.264 1.00 1.12 H new ATOM 0 HB3 LEU A 73 -6.247 -12.807 -7.037 1.00 1.12 H new ATOM 0 HG LEU A 73 -5.973 -11.677 -4.934 1.00 55.11 H new ATOM 0 HD11 LEU A 73 -8.097 -12.249 -3.797 1.00 64.15 H new ATOM 0 HD12 LEU A 73 -8.277 -12.203 -5.566 1.00 64.15 H new ATOM 0 HD13 LEU A 73 -8.172 -13.767 -4.722 1.00 64.15 H new ATOM 0 HD21 LEU A 73 -5.947 -12.858 -2.767 1.00 22.41 H new ATOM 0 HD22 LEU A 73 -5.896 -14.416 -3.626 1.00 22.41 H new ATOM 0 HD23 LEU A 73 -4.540 -13.273 -3.774 1.00 22.41 H new ATOM 1170 N LEU A 74 -5.090 -16.081 -8.099 1.00 63.21 N ATOM 1171 CA LEU A 74 -4.822 -16.636 -9.431 1.00 11.40 C ATOM 1172 C LEU A 74 -5.397 -18.068 -9.526 1.00 13.03 C ATOM 1173 O LEU A 74 -4.920 -18.978 -8.844 1.00 2.30 O ATOM 1174 CB LEU A 74 -3.299 -16.631 -9.697 1.00 30.33 C ATOM 1175 CG LEU A 74 -2.852 -16.606 -11.178 1.00 64.41 C ATOM 1176 CD1 LEU A 74 -1.341 -16.385 -11.276 1.00 41.30 C ATOM 1177 CD2 LEU A 74 -3.245 -17.891 -11.905 1.00 10.05 C ATOM 0 H LEU A 74 -4.411 -16.357 -7.389 1.00 63.21 H new ATOM 0 HA LEU A 74 -5.307 -16.022 -10.190 1.00 11.40 H new ATOM 0 HB2 LEU A 74 -2.869 -15.763 -9.197 1.00 30.33 H new ATOM 0 HB3 LEU A 74 -2.869 -17.515 -9.227 1.00 30.33 H new ATOM 0 HG LEU A 74 -3.366 -15.776 -11.664 1.00 64.41 H new ATOM 0 HD11 LEU A 74 -1.043 -16.370 -12.324 1.00 41.30 H new ATOM 0 HD12 LEU A 74 -1.082 -15.434 -10.811 1.00 41.30 H new ATOM 0 HD13 LEU A 74 -0.821 -17.194 -10.762 1.00 41.30 H new ATOM 0 HD21 LEU A 74 -2.915 -17.838 -12.942 1.00 10.05 H new ATOM 0 HD22 LEU A 74 -2.773 -18.744 -11.417 1.00 10.05 H new ATOM 0 HD23 LEU A 74 -4.328 -18.010 -11.875 1.00 10.05 H new ATOM 1189 N PRO A 75 -6.441 -18.285 -10.359 1.00 21.41 N ATOM 1190 CA PRO A 75 -7.074 -19.614 -10.514 1.00 43.30 C ATOM 1191 C PRO A 75 -6.103 -20.679 -11.054 1.00 72.02 C ATOM 1192 O PRO A 75 -5.033 -20.358 -11.573 1.00 34.11 O ATOM 1193 CB PRO A 75 -8.212 -19.355 -11.516 1.00 23.35 C ATOM 1194 CG PRO A 75 -7.810 -18.107 -12.233 1.00 4.11 C ATOM 1195 CD PRO A 75 -7.081 -17.272 -11.217 1.00 13.41 C ATOM 0 HA PRO A 75 -7.414 -20.013 -9.558 1.00 43.30 H new ATOM 0 HB2 PRO A 75 -8.328 -20.189 -12.208 1.00 23.35 H new ATOM 0 HB3 PRO A 75 -9.167 -19.229 -11.006 1.00 23.35 H new ATOM 0 HG2 PRO A 75 -7.170 -18.334 -13.085 1.00 4.11 H new ATOM 0 HG3 PRO A 75 -8.682 -17.580 -12.620 1.00 4.11 H new ATOM 0 HD2 PRO A 75 -6.347 -16.616 -11.685 1.00 13.41 H new ATOM 0 HD3 PRO A 75 -7.763 -16.636 -10.652 1.00 13.41 H new ATOM 1203 N TYR A 76 -6.484 -21.953 -10.955 1.00 51.32 N ATOM 1204 CA TYR A 76 -5.577 -23.037 -11.344 1.00 10.32 C ATOM 1205 C TYR A 76 -5.362 -23.091 -12.873 1.00 51.11 C ATOM 1206 O TYR A 76 -6.176 -23.634 -13.625 1.00 31.23 O ATOM 1207 CB TYR A 76 -6.085 -24.393 -10.808 1.00 53.32 C ATOM 1208 CG TYR A 76 -7.460 -24.810 -11.311 1.00 74.35 C ATOM 1209 CD1 TYR A 76 -8.615 -24.199 -10.831 1.00 63.41 C ATOM 1210 CD2 TYR A 76 -7.601 -25.821 -12.261 1.00 43.32 C ATOM 1211 CE1 TYR A 76 -9.863 -24.578 -11.282 1.00 44.12 C ATOM 1212 CE2 TYR A 76 -8.847 -26.203 -12.716 1.00 63.11 C ATOM 1213 CZ TYR A 76 -9.974 -25.580 -12.225 1.00 21.23 C ATOM 1214 OH TYR A 76 -11.219 -25.957 -12.681 1.00 43.34 O ATOM 0 H TYR A 76 -7.396 -22.258 -10.616 1.00 51.32 H new ATOM 0 HA TYR A 76 -4.607 -22.829 -10.892 1.00 10.32 H new ATOM 0 HB2 TYR A 76 -5.366 -25.166 -11.079 1.00 53.32 H new ATOM 0 HB3 TYR A 76 -6.111 -24.349 -9.719 1.00 53.32 H new ATOM 0 HD1 TYR A 76 -8.533 -23.415 -10.093 1.00 63.41 H new ATOM 0 HD2 TYR A 76 -6.721 -26.313 -12.647 1.00 43.32 H new ATOM 0 HE1 TYR A 76 -10.749 -24.093 -10.899 1.00 44.12 H new ATOM 0 HE2 TYR A 76 -8.938 -26.987 -13.454 1.00 63.11 H new ATOM 0 HH TYR A 76 -11.122 -26.674 -13.342 1.00 43.34 H new ATOM 1224 N ASP A 77 -4.280 -22.462 -13.322 1.00 3.25 N ATOM 1225 CA ASP A 77 -3.768 -22.618 -14.687 1.00 14.24 C ATOM 1226 C ASP A 77 -2.328 -23.142 -14.637 1.00 43.32 C ATOM 1227 O ASP A 77 -1.456 -22.492 -14.063 1.00 55.34 O ATOM 1228 CB ASP A 77 -3.824 -21.288 -15.443 1.00 42.43 C ATOM 1229 CG ASP A 77 -5.243 -20.878 -15.789 1.00 50.44 C ATOM 1230 OD1 ASP A 77 -5.782 -21.390 -16.794 1.00 61.35 O ATOM 1231 OD2 ASP A 77 -5.830 -20.052 -15.060 1.00 11.42 O ATOM 0 H ASP A 77 -3.728 -21.825 -12.748 1.00 3.25 H new ATOM 0 HA ASP A 77 -4.394 -23.335 -15.218 1.00 14.24 H new ATOM 0 HB2 ASP A 77 -3.361 -20.509 -14.837 1.00 42.43 H new ATOM 0 HB3 ASP A 77 -3.239 -21.369 -16.359 1.00 42.43 H new ATOM 1236 N LYS A 78 -2.079 -24.300 -15.247 1.00 35.23 N ATOM 1237 CA LYS A 78 -0.783 -24.983 -15.114 1.00 13.10 C ATOM 1238 C LYS A 78 0.420 -24.070 -15.435 1.00 24.24 C ATOM 1239 O LYS A 78 1.180 -23.706 -14.538 1.00 60.22 O ATOM 1240 CB LYS A 78 -0.741 -26.242 -15.991 1.00 2.44 C ATOM 1241 CG LYS A 78 0.502 -27.098 -15.764 1.00 3.15 C ATOM 1242 CD LYS A 78 0.647 -27.484 -14.292 1.00 3.33 C ATOM 1243 CE LYS A 78 1.892 -28.323 -14.027 1.00 54.32 C ATOM 1244 NZ LYS A 78 2.062 -28.603 -12.576 1.00 71.51 N ATOM 0 H LYS A 78 -2.753 -24.788 -15.838 1.00 35.23 H new ATOM 0 HA LYS A 78 -0.693 -25.267 -14.065 1.00 13.10 H new ATOM 0 HB2 LYS A 78 -1.628 -26.843 -15.793 1.00 2.44 H new ATOM 0 HB3 LYS A 78 -0.783 -25.947 -17.039 1.00 2.44 H new ATOM 0 HG2 LYS A 78 0.443 -27.999 -16.375 1.00 3.15 H new ATOM 0 HG3 LYS A 78 1.387 -26.551 -16.088 1.00 3.15 H new ATOM 0 HD2 LYS A 78 0.687 -26.580 -13.685 1.00 3.33 H new ATOM 0 HD3 LYS A 78 -0.236 -28.041 -13.977 1.00 3.33 H new ATOM 0 HE2 LYS A 78 1.822 -29.263 -14.574 1.00 54.32 H new ATOM 0 HE3 LYS A 78 2.771 -27.800 -14.403 1.00 54.32 H new ATOM 0 HZ1 LYS A 78 2.918 -29.176 -12.431 1.00 71.51 H new ATOM 0 HZ2 LYS A 78 2.153 -27.706 -12.058 1.00 71.51 H new ATOM 0 HZ3 LYS A 78 1.234 -29.124 -12.223 1.00 71.51 H new ATOM 1258 N ARG A 79 0.595 -23.707 -16.707 1.00 1.43 N ATOM 1259 CA ARG A 79 1.739 -22.876 -17.119 1.00 74.53 C ATOM 1260 C ARG A 79 1.769 -21.525 -16.382 1.00 5.23 C ATOM 1261 O ARG A 79 2.828 -21.078 -15.938 1.00 45.03 O ATOM 1262 CB ARG A 79 1.732 -22.657 -18.640 1.00 5.25 C ATOM 1263 CG ARG A 79 2.046 -23.921 -19.435 1.00 43.30 C ATOM 1264 CD ARG A 79 2.029 -23.675 -20.940 1.00 10.24 C ATOM 1265 NE ARG A 79 2.357 -24.888 -21.688 1.00 0.30 N ATOM 1266 CZ ARG A 79 1.587 -25.430 -22.593 1.00 53.24 C ATOM 1267 NH1 ARG A 79 0.468 -24.872 -22.933 1.00 10.34 N ATOM 1268 NH2 ARG A 79 1.955 -26.521 -23.178 1.00 71.11 N ATOM 0 H ARG A 79 -0.032 -23.970 -17.467 1.00 1.43 H new ATOM 0 HA ARG A 79 2.644 -23.418 -16.844 1.00 74.53 H new ATOM 0 HB2 ARG A 79 0.754 -22.281 -18.941 1.00 5.25 H new ATOM 0 HB3 ARG A 79 2.461 -21.887 -18.892 1.00 5.25 H new ATOM 0 HG2 ARG A 79 3.025 -24.299 -19.142 1.00 43.30 H new ATOM 0 HG3 ARG A 79 1.319 -24.694 -19.187 1.00 43.30 H new ATOM 0 HD2 ARG A 79 1.044 -23.317 -21.240 1.00 10.24 H new ATOM 0 HD3 ARG A 79 2.742 -22.889 -21.189 1.00 10.24 H new ATOM 0 HE ARG A 79 3.248 -25.342 -21.489 1.00 0.30 H new ATOM 0 HH11 ARG A 79 0.179 -23.999 -22.492 1.00 10.34 H new ATOM 0 HH12 ARG A 79 -0.124 -25.306 -23.641 1.00 10.34 H new ATOM 0 HH21 ARG A 79 2.844 -26.956 -22.933 1.00 71.11 H new ATOM 0 HH22 ARG A 79 1.356 -26.947 -23.885 1.00 71.11 H new ATOM 1282 N LEU A 80 0.608 -20.886 -16.246 1.00 72.10 N ATOM 1283 CA LEU A 80 0.513 -19.591 -15.554 1.00 74.43 C ATOM 1284 C LEU A 80 1.040 -19.691 -14.112 1.00 33.21 C ATOM 1285 O LEU A 80 2.021 -19.037 -13.750 1.00 72.40 O ATOM 1286 CB LEU A 80 -0.941 -19.073 -15.546 1.00 52.11 C ATOM 1287 CG LEU A 80 -1.495 -18.579 -16.902 1.00 4.14 C ATOM 1288 CD1 LEU A 80 -1.600 -19.717 -17.914 1.00 11.21 C ATOM 1289 CD2 LEU A 80 -2.852 -17.897 -16.714 1.00 74.41 C ATOM 0 H LEU A 80 -0.280 -21.238 -16.603 1.00 72.10 H new ATOM 0 HA LEU A 80 1.134 -18.883 -16.102 1.00 74.43 H new ATOM 0 HB2 LEU A 80 -1.588 -19.871 -15.182 1.00 52.11 H new ATOM 0 HB3 LEU A 80 -1.010 -18.255 -14.829 1.00 52.11 H new ATOM 0 HG LEU A 80 -0.791 -17.848 -17.300 1.00 4.14 H new ATOM 0 HD11 LEU A 80 -1.993 -19.332 -18.855 1.00 11.21 H new ATOM 0 HD12 LEU A 80 -0.612 -20.147 -18.082 1.00 11.21 H new ATOM 0 HD13 LEU A 80 -2.270 -20.486 -17.529 1.00 11.21 H new ATOM 0 HD21 LEU A 80 -3.225 -17.556 -17.680 1.00 74.41 H new ATOM 0 HD22 LEU A 80 -3.558 -18.605 -16.282 1.00 74.41 H new ATOM 0 HD23 LEU A 80 -2.740 -17.043 -16.046 1.00 74.41 H new ATOM 1301 N ALA A 81 0.393 -20.526 -13.300 1.00 41.33 N ATOM 1302 CA ALA A 81 0.786 -20.712 -11.898 1.00 30.55 C ATOM 1303 C ALA A 81 2.239 -21.192 -11.771 1.00 64.21 C ATOM 1304 O ALA A 81 2.979 -20.729 -10.904 1.00 4.31 O ATOM 1305 CB ALA A 81 -0.157 -21.695 -11.211 1.00 10.03 C ATOM 0 H ALA A 81 -0.409 -21.087 -13.587 1.00 41.33 H new ATOM 0 HA ALA A 81 0.715 -19.742 -11.405 1.00 30.55 H new ATOM 0 HB1 ALA A 81 0.146 -21.824 -10.172 1.00 10.03 H new ATOM 0 HB2 ALA A 81 -1.175 -21.308 -11.247 1.00 10.03 H new ATOM 0 HB3 ALA A 81 -0.116 -22.657 -11.723 1.00 10.03 H new ATOM 1311 N TRP A 82 2.645 -22.110 -12.649 1.00 4.22 N ATOM 1312 CA TRP A 82 4.012 -22.646 -12.639 1.00 44.33 C ATOM 1313 C TRP A 82 5.062 -21.536 -12.827 1.00 21.33 C ATOM 1314 O TRP A 82 6.012 -21.436 -12.052 1.00 33.20 O ATOM 1315 CB TRP A 82 4.168 -23.722 -13.726 1.00 0.05 C ATOM 1316 CG TRP A 82 5.570 -24.251 -13.877 1.00 41.11 C ATOM 1317 CD1 TRP A 82 6.448 -24.565 -12.878 1.00 13.41 C ATOM 1318 CD2 TRP A 82 6.245 -24.549 -15.107 1.00 50.23 C ATOM 1319 NE1 TRP A 82 7.631 -25.015 -13.412 1.00 31.04 N ATOM 1320 CE2 TRP A 82 7.529 -25.019 -14.778 1.00 72.21 C ATOM 1321 CE3 TRP A 82 5.890 -24.452 -16.455 1.00 21.13 C ATOM 1322 CZ2 TRP A 82 8.454 -25.402 -15.746 1.00 31.20 C ATOM 1323 CZ3 TRP A 82 6.809 -24.834 -17.415 1.00 20.22 C ATOM 1324 CH2 TRP A 82 8.079 -25.300 -17.057 1.00 73.34 C ATOM 0 H TRP A 82 2.048 -22.500 -13.378 1.00 4.22 H new ATOM 0 HA TRP A 82 4.184 -23.097 -11.662 1.00 44.33 H new ATOM 0 HB2 TRP A 82 3.501 -24.553 -13.496 1.00 0.05 H new ATOM 0 HB3 TRP A 82 3.844 -23.307 -14.680 1.00 0.05 H new ATOM 0 HD1 TRP A 82 6.242 -24.473 -11.822 1.00 13.41 H new ATOM 0 HE1 TRP A 82 8.452 -25.300 -12.878 1.00 31.04 H new ATOM 0 HE3 TRP A 82 4.916 -24.085 -16.742 1.00 21.13 H new ATOM 0 HZ2 TRP A 82 9.433 -25.767 -15.471 1.00 31.20 H new ATOM 0 HZ3 TRP A 82 6.542 -24.772 -18.460 1.00 20.22 H new ATOM 0 HH2 TRP A 82 8.776 -25.585 -17.831 1.00 73.34 H new ATOM 1335 N HIS A 83 4.884 -20.696 -13.847 1.00 43.24 N ATOM 1336 CA HIS A 83 5.844 -19.618 -14.124 1.00 34.24 C ATOM 1337 C HIS A 83 5.835 -18.543 -13.024 1.00 52.34 C ATOM 1338 O HIS A 83 6.887 -18.154 -12.523 1.00 22.34 O ATOM 1339 CB HIS A 83 5.576 -18.984 -15.493 1.00 0.11 C ATOM 1340 CG HIS A 83 5.865 -19.904 -16.640 1.00 33.41 C ATOM 1341 ND1 HIS A 83 7.124 -20.405 -16.904 1.00 12.12 N ATOM 1342 CD2 HIS A 83 5.055 -20.415 -17.596 1.00 75.13 C ATOM 1343 CE1 HIS A 83 7.074 -21.179 -17.969 1.00 40.11 C ATOM 1344 NE2 HIS A 83 5.833 -21.201 -18.405 1.00 2.12 N ATOM 0 H HIS A 83 4.094 -20.737 -14.491 1.00 43.24 H new ATOM 0 HA HIS A 83 6.836 -20.069 -14.136 1.00 34.24 H new ATOM 0 HB2 HIS A 83 4.533 -18.670 -15.542 1.00 0.11 H new ATOM 0 HB3 HIS A 83 6.185 -18.086 -15.595 1.00 0.11 H new ATOM 0 HD2 HIS A 83 3.995 -20.237 -17.701 1.00 75.13 H new ATOM 0 HE1 HIS A 83 7.909 -21.705 -18.409 1.00 40.11 H new ATOM 0 HE2 HIS A 83 5.502 -21.721 -19.217 1.00 2.12 H new ATOM 1353 N PHE A 84 4.652 -18.075 -12.641 1.00 73.23 N ATOM 1354 CA PHE A 84 4.535 -17.076 -11.570 1.00 15.54 C ATOM 1355 C PHE A 84 5.133 -17.601 -10.251 1.00 71.24 C ATOM 1356 O PHE A 84 5.823 -16.873 -9.533 1.00 65.21 O ATOM 1357 CB PHE A 84 3.065 -16.664 -11.382 1.00 11.14 C ATOM 1358 CG PHE A 84 2.555 -15.721 -12.451 1.00 33.34 C ATOM 1359 CD1 PHE A 84 2.557 -16.089 -13.792 1.00 71.24 C ATOM 1360 CD2 PHE A 84 2.065 -14.467 -12.110 1.00 73.32 C ATOM 1361 CE1 PHE A 84 2.082 -15.229 -14.765 1.00 13.24 C ATOM 1362 CE2 PHE A 84 1.590 -13.605 -13.080 1.00 14.43 C ATOM 1363 CZ PHE A 84 1.597 -13.985 -14.408 1.00 32.43 C ATOM 0 H PHE A 84 3.763 -18.365 -13.049 1.00 73.23 H new ATOM 0 HA PHE A 84 5.106 -16.195 -11.862 1.00 15.54 H new ATOM 0 HB2 PHE A 84 2.444 -17.560 -11.374 1.00 11.14 H new ATOM 0 HB3 PHE A 84 2.952 -16.189 -10.407 1.00 11.14 H new ATOM 0 HD1 PHE A 84 2.935 -17.060 -14.077 1.00 71.24 H new ATOM 0 HD2 PHE A 84 2.055 -14.162 -11.074 1.00 73.32 H new ATOM 0 HE1 PHE A 84 2.090 -15.529 -15.802 1.00 13.24 H new ATOM 0 HE2 PHE A 84 1.213 -12.633 -12.799 1.00 14.43 H new ATOM 0 HZ PHE A 84 1.224 -13.312 -15.166 1.00 32.43 H new ATOM 1373 N LYS A 85 4.888 -18.875 -9.948 1.00 75.55 N ATOM 1374 CA LYS A 85 5.478 -19.511 -8.764 1.00 24.30 C ATOM 1375 C LYS A 85 6.987 -19.746 -8.958 1.00 2.41 C ATOM 1376 O LYS A 85 7.748 -19.762 -7.995 1.00 54.50 O ATOM 1377 CB LYS A 85 4.760 -20.835 -8.459 1.00 44.20 C ATOM 1378 CG LYS A 85 5.245 -21.534 -7.188 1.00 44.44 C ATOM 1379 CD LYS A 85 4.392 -22.755 -6.838 1.00 33.04 C ATOM 1380 CE LYS A 85 4.428 -23.818 -7.931 1.00 14.41 C ATOM 1381 NZ LYS A 85 3.577 -24.989 -7.590 1.00 34.42 N ATOM 0 H LYS A 85 4.288 -19.487 -10.501 1.00 75.55 H new ATOM 0 HA LYS A 85 5.350 -18.839 -7.915 1.00 24.30 H new ATOM 0 HB2 LYS A 85 3.691 -20.643 -8.369 1.00 44.20 H new ATOM 0 HB3 LYS A 85 4.892 -21.510 -9.304 1.00 44.20 H new ATOM 0 HG2 LYS A 85 6.282 -21.843 -7.319 1.00 44.44 H new ATOM 0 HG3 LYS A 85 5.225 -20.829 -6.357 1.00 44.44 H new ATOM 0 HD2 LYS A 85 4.746 -23.187 -5.902 1.00 33.04 H new ATOM 0 HD3 LYS A 85 3.361 -22.441 -6.674 1.00 33.04 H new ATOM 0 HE2 LYS A 85 4.089 -23.384 -8.872 1.00 14.41 H new ATOM 0 HE3 LYS A 85 5.456 -24.148 -8.084 1.00 14.41 H new ATOM 0 HZ1 LYS A 85 3.627 -25.690 -8.357 1.00 34.42 H new ATOM 0 HZ2 LYS A 85 3.916 -25.419 -6.706 1.00 34.42 H new ATOM 0 HZ3 LYS A 85 2.592 -24.679 -7.469 1.00 34.42 H new ATOM 1395 N GLU A 86 7.411 -19.915 -10.210 1.00 61.13 N ATOM 1396 CA GLU A 86 8.833 -20.079 -10.544 1.00 5.22 C ATOM 1397 C GLU A 86 9.628 -18.783 -10.290 1.00 55.04 C ATOM 1398 O GLU A 86 10.827 -18.821 -10.033 1.00 2.32 O ATOM 1399 CB GLU A 86 8.972 -20.514 -12.013 1.00 14.11 C ATOM 1400 CG GLU A 86 10.410 -20.693 -12.503 1.00 72.32 C ATOM 1401 CD GLU A 86 11.193 -21.761 -11.746 1.00 50.50 C ATOM 1402 OE1 GLU A 86 10.581 -22.726 -11.243 1.00 22.23 O ATOM 1403 OE2 GLU A 86 12.434 -21.653 -11.682 1.00 23.30 O ATOM 0 H GLU A 86 6.788 -19.943 -11.017 1.00 61.13 H new ATOM 0 HA GLU A 86 9.249 -20.850 -9.896 1.00 5.22 H new ATOM 0 HB2 GLU A 86 8.438 -21.455 -12.149 1.00 14.11 H new ATOM 0 HB3 GLU A 86 8.479 -19.774 -12.643 1.00 14.11 H new ATOM 0 HG2 GLU A 86 10.393 -20.951 -13.562 1.00 72.32 H new ATOM 0 HG3 GLU A 86 10.934 -19.741 -12.415 1.00 72.32 H new ATOM 1410 N PHE A 87 8.955 -17.635 -10.379 1.00 73.14 N ATOM 1411 CA PHE A 87 9.590 -16.339 -10.083 1.00 71.01 C ATOM 1412 C PHE A 87 9.366 -15.897 -8.622 1.00 75.01 C ATOM 1413 O PHE A 87 10.125 -15.087 -8.091 1.00 74.34 O ATOM 1414 CB PHE A 87 9.074 -15.254 -11.043 1.00 34.12 C ATOM 1415 CG PHE A 87 9.648 -15.349 -12.434 1.00 21.44 C ATOM 1416 CD1 PHE A 87 9.192 -16.306 -13.327 1.00 2.31 C ATOM 1417 CD2 PHE A 87 10.649 -14.479 -12.846 1.00 12.32 C ATOM 1418 CE1 PHE A 87 9.719 -16.395 -14.600 1.00 62.32 C ATOM 1419 CE2 PHE A 87 11.180 -14.564 -14.118 1.00 65.05 C ATOM 1420 CZ PHE A 87 10.714 -15.523 -14.997 1.00 64.03 C ATOM 0 H PHE A 87 7.974 -17.570 -10.652 1.00 73.14 H new ATOM 0 HA PHE A 87 10.662 -16.471 -10.226 1.00 71.01 H new ATOM 0 HB2 PHE A 87 7.988 -15.322 -11.103 1.00 34.12 H new ATOM 0 HB3 PHE A 87 9.310 -14.274 -10.629 1.00 34.12 H new ATOM 0 HD1 PHE A 87 8.414 -16.991 -13.023 1.00 2.31 H new ATOM 0 HD2 PHE A 87 11.017 -13.727 -12.164 1.00 12.32 H new ATOM 0 HE1 PHE A 87 9.354 -17.146 -15.285 1.00 62.32 H new ATOM 0 HE2 PHE A 87 11.959 -13.882 -14.425 1.00 65.05 H new ATOM 0 HZ PHE A 87 11.127 -15.591 -15.993 1.00 64.03 H new ATOM 1430 N CYS A 88 8.321 -16.422 -7.983 1.00 12.15 N ATOM 1431 CA CYS A 88 7.996 -16.059 -6.589 1.00 3.54 C ATOM 1432 C CYS A 88 8.639 -17.011 -5.572 1.00 75.22 C ATOM 1433 O CYS A 88 9.246 -16.579 -4.590 1.00 33.23 O ATOM 1434 CB CYS A 88 6.478 -16.060 -6.375 1.00 22.42 C ATOM 1435 SG CYS A 88 5.971 -15.713 -4.671 1.00 12.05 S ATOM 0 H CYS A 88 7.682 -17.099 -8.400 1.00 12.15 H new ATOM 0 HA CYS A 88 8.400 -15.060 -6.426 1.00 3.54 H new ATOM 0 HB2 CYS A 88 6.028 -15.318 -7.035 1.00 22.42 H new ATOM 0 HB3 CYS A 88 6.081 -17.031 -6.670 1.00 22.42 H new ATOM 0 HG CYS A 88 4.674 -15.734 -4.592 1.00 12.05 H new ATOM 1441 N TYR A 89 8.489 -18.308 -5.806 1.00 11.03 N ATOM 1442 CA TYR A 89 8.943 -19.336 -4.860 1.00 3.42 C ATOM 1443 C TYR A 89 10.260 -19.986 -5.335 1.00 12.24 C ATOM 1444 O TYR A 89 10.582 -21.119 -4.977 1.00 43.12 O ATOM 1445 CB TYR A 89 7.834 -20.392 -4.703 1.00 24.53 C ATOM 1446 CG TYR A 89 7.969 -21.267 -3.469 1.00 42.13 C ATOM 1447 CD1 TYR A 89 7.684 -20.761 -2.203 1.00 61.23 C ATOM 1448 CD2 TYR A 89 8.374 -22.596 -3.566 1.00 43.14 C ATOM 1449 CE1 TYR A 89 7.802 -21.550 -1.076 1.00 71.41 C ATOM 1450 CE2 TYR A 89 8.491 -23.389 -2.442 1.00 3.25 C ATOM 1451 CZ TYR A 89 8.205 -22.861 -1.200 1.00 51.34 C ATOM 1452 OH TYR A 89 8.322 -23.654 -0.078 1.00 22.41 O ATOM 0 H TYR A 89 8.053 -18.682 -6.649 1.00 11.03 H new ATOM 0 HA TYR A 89 9.143 -18.873 -3.894 1.00 3.42 H new ATOM 0 HB2 TYR A 89 6.869 -19.886 -4.670 1.00 24.53 H new ATOM 0 HB3 TYR A 89 7.829 -21.030 -5.587 1.00 24.53 H new ATOM 0 HD1 TYR A 89 7.365 -19.734 -2.101 1.00 61.23 H new ATOM 0 HD2 TYR A 89 8.600 -23.013 -4.536 1.00 43.14 H new ATOM 0 HE1 TYR A 89 7.579 -21.141 -0.102 1.00 71.41 H new ATOM 0 HE2 TYR A 89 8.805 -24.418 -2.535 1.00 3.25 H new ATOM 0 HH TYR A 89 8.615 -24.551 -0.341 1.00 22.41 H new ATOM 1462 N LYS A 90 11.025 -19.247 -6.132 1.00 52.20 N ATOM 1463 CA LYS A 90 12.308 -19.727 -6.652 1.00 74.13 C ATOM 1464 C LYS A 90 13.376 -19.812 -5.550 1.00 42.14 C ATOM 1465 O LYS A 90 13.723 -18.809 -4.927 1.00 4.52 O ATOM 1466 CB LYS A 90 12.796 -18.794 -7.771 1.00 15.31 C ATOM 1467 CG LYS A 90 14.201 -19.097 -8.314 1.00 20.43 C ATOM 1468 CD LYS A 90 14.221 -20.217 -9.362 1.00 42.35 C ATOM 1469 CE LYS A 90 13.993 -21.600 -8.764 1.00 74.40 C ATOM 1470 NZ LYS A 90 14.128 -22.671 -9.787 1.00 44.23 N ATOM 0 H LYS A 90 10.779 -18.305 -6.436 1.00 52.20 H new ATOM 0 HA LYS A 90 12.152 -20.732 -7.045 1.00 74.13 H new ATOM 0 HB2 LYS A 90 12.087 -18.843 -8.597 1.00 15.31 H new ATOM 0 HB3 LYS A 90 12.782 -17.769 -7.399 1.00 15.31 H new ATOM 0 HG2 LYS A 90 14.616 -18.190 -8.754 1.00 20.43 H new ATOM 0 HG3 LYS A 90 14.851 -19.374 -7.484 1.00 20.43 H new ATOM 0 HD2 LYS A 90 13.453 -20.020 -10.110 1.00 42.35 H new ATOM 0 HD3 LYS A 90 15.180 -20.205 -9.879 1.00 42.35 H new ATOM 0 HE2 LYS A 90 14.710 -21.772 -7.961 1.00 74.40 H new ATOM 0 HE3 LYS A 90 12.999 -21.645 -8.319 1.00 74.40 H new ATOM 0 HZ1 LYS A 90 14.101 -23.601 -9.322 1.00 44.23 H new ATOM 0 HZ2 LYS A 90 13.345 -22.602 -10.468 1.00 44.23 H new ATOM 0 HZ3 LYS A 90 15.033 -22.560 -10.288 1.00 44.23 H new ATOM 1484 N THR A 91 13.887 -21.018 -5.312 1.00 54.44 N ATOM 1485 CA THR A 91 15.017 -21.211 -4.393 1.00 20.12 C ATOM 1486 C THR A 91 16.242 -20.396 -4.846 1.00 23.32 C ATOM 1487 O THR A 91 16.450 -20.197 -6.045 1.00 75.33 O ATOM 1488 CB THR A 91 15.415 -22.704 -4.284 1.00 63.23 C ATOM 1489 OG1 THR A 91 16.534 -22.858 -3.396 1.00 40.44 O ATOM 1490 CG2 THR A 91 15.761 -23.290 -5.655 1.00 62.44 C ATOM 0 H THR A 91 13.541 -21.877 -5.739 1.00 54.44 H new ATOM 0 HA THR A 91 14.690 -20.862 -3.414 1.00 20.12 H new ATOM 0 HB THR A 91 14.558 -23.247 -3.885 1.00 63.23 H new ATOM 0 HG1 THR A 91 16.775 -23.806 -3.334 1.00 40.44 H new ATOM 0 HG21 THR A 91 16.036 -24.339 -5.544 1.00 62.44 H new ATOM 0 HG22 THR A 91 14.896 -23.210 -6.314 1.00 62.44 H new ATOM 0 HG23 THR A 91 16.598 -22.739 -6.085 1.00 62.44 H new ATOM 1498 N SER A 92 17.045 -19.933 -3.885 1.00 3.54 N ATOM 1499 CA SER A 92 18.216 -19.082 -4.174 1.00 14.12 C ATOM 1500 C SER A 92 19.087 -19.655 -5.308 1.00 35.02 C ATOM 1501 O SER A 92 19.414 -20.846 -5.320 1.00 21.13 O ATOM 1502 CB SER A 92 19.067 -18.897 -2.910 1.00 45.33 C ATOM 1503 OG SER A 92 18.324 -18.271 -1.872 1.00 5.04 O ATOM 0 H SER A 92 16.910 -20.131 -2.894 1.00 3.54 H new ATOM 0 HA SER A 92 17.835 -18.116 -4.504 1.00 14.12 H new ATOM 0 HB2 SER A 92 19.428 -19.867 -2.567 1.00 45.33 H new ATOM 0 HB3 SER A 92 19.945 -18.295 -3.145 1.00 45.33 H new ATOM 0 HG SER A 92 18.892 -18.168 -1.080 1.00 5.04 H new ATOM 1509 N ALA A 93 19.455 -18.793 -6.257 1.00 70.23 N ATOM 1510 CA ALA A 93 20.199 -19.201 -7.456 1.00 2.21 C ATOM 1511 C ALA A 93 21.605 -19.758 -7.150 1.00 23.21 C ATOM 1512 O ALA A 93 22.568 -19.003 -6.980 1.00 65.11 O ATOM 1513 CB ALA A 93 20.304 -18.022 -8.420 1.00 60.22 C ATOM 0 H ALA A 93 19.248 -17.795 -6.219 1.00 70.23 H new ATOM 0 HA ALA A 93 19.638 -20.018 -7.910 1.00 2.21 H new ATOM 0 HB1 ALA A 93 20.856 -18.327 -9.309 1.00 60.22 H new ATOM 0 HB2 ALA A 93 19.304 -17.697 -8.708 1.00 60.22 H new ATOM 0 HB3 ALA A 93 20.827 -17.199 -7.933 1.00 60.22 H new