USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 474 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 19 MET CE :methyl -114:sc= -8.26! (180deg=-3.38!) USER MOD Set 1.2: A 33 HIS : no HD1:sc= -1.29 K(o=-9.5,f=-7.8) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0835 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc=-0.00552 X(o=-0.0055,f=0) USER MOD Single : A 15 SER OG : rot 48:sc= 0.704 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.276 K(o=0.28,f=-1.1) USER MOD Single : A 25 GLN : amide:sc= -2.76 K(o=-2.8,f=-3.7!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.677 USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= -0.0893 (180deg=-0.449) USER MOD Single : A 46 LYS NZ :NH3+ 152:sc= 0.34 (180deg=0.0934) USER MOD Single : A 48 TYR OH : rot -126:sc= 1.03 USER MOD Single : A 51 GLN : amide:sc= -3.84 K(o=-3.8,f=-14!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -105:sc= -0.0455 (180deg=-1.18) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0525) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.247 25.076 13.793 1.00 0.00 N ATOM 2 CA GLY A 1 9.162 23.719 13.285 1.00 0.00 C ATOM 3 C GLY A 1 10.348 23.349 12.417 1.00 0.00 C ATOM 4 O GLY A 1 11.193 24.192 12.116 1.00 0.00 O ATOM 0 H1 GLY A 1 9.288 25.056 14.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.104 25.533 13.421 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.410 25.613 13.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.098 23.024 14.122 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.244 23.607 12.707 1.00 0.00 H new ATOM 8 N SER A 2 10.414 22.083 12.016 1.00 0.00 N ATOM 9 CA SER A 2 11.510 21.602 11.183 1.00 0.00 C ATOM 10 C SER A 2 10.979 20.984 9.892 1.00 0.00 C ATOM 11 O SER A 2 10.213 20.021 9.922 1.00 0.00 O ATOM 12 CB SER A 2 12.347 20.574 11.947 1.00 0.00 C ATOM 13 OG SER A 2 12.990 21.168 13.062 1.00 0.00 O ATOM 0 H SER A 2 9.722 21.373 12.254 1.00 0.00 H new ATOM 0 HA SER A 2 12.140 22.454 10.927 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.708 19.758 12.284 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.093 20.141 11.281 1.00 0.00 H new ATOM 0 HG SER A 2 13.517 20.491 13.535 1.00 0.00 H new ATOM 19 N SER A 3 11.393 21.546 8.761 1.00 0.00 N ATOM 20 CA SER A 3 10.957 21.053 7.459 1.00 0.00 C ATOM 21 C SER A 3 12.009 20.133 6.847 1.00 0.00 C ATOM 22 O SER A 3 13.131 20.038 7.342 1.00 0.00 O ATOM 23 CB SER A 3 10.676 22.224 6.516 1.00 0.00 C ATOM 24 OG SER A 3 11.822 23.044 6.365 1.00 0.00 O ATOM 0 H SER A 3 12.029 22.342 8.719 1.00 0.00 H new ATOM 0 HA SER A 3 10.039 20.482 7.602 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.366 21.845 5.542 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.849 22.818 6.905 1.00 0.00 H new ATOM 0 HG SER A 3 11.617 23.784 5.756 1.00 0.00 H new ATOM 30 N GLY A 4 11.636 19.456 5.765 1.00 0.00 N ATOM 31 CA GLY A 4 12.557 18.552 5.101 1.00 0.00 C ATOM 32 C GLY A 4 12.151 17.099 5.250 1.00 0.00 C ATOM 33 O GLY A 4 12.153 16.344 4.278 1.00 0.00 O ATOM 0 H GLY A 4 10.712 19.518 5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.609 18.805 4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.557 18.691 5.512 1.00 0.00 H new ATOM 37 N SER A 5 11.804 16.705 6.471 1.00 0.00 N ATOM 38 CA SER A 5 11.399 15.332 6.745 1.00 0.00 C ATOM 39 C SER A 5 10.302 14.886 5.783 1.00 0.00 C ATOM 40 O SER A 5 9.213 15.461 5.757 1.00 0.00 O ATOM 41 CB SER A 5 10.912 15.199 8.189 1.00 0.00 C ATOM 42 OG SER A 5 12.002 15.160 9.094 1.00 0.00 O ATOM 0 H SER A 5 11.795 17.318 7.286 1.00 0.00 H new ATOM 0 HA SER A 5 12.267 14.689 6.602 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.261 16.038 8.435 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.316 14.292 8.293 1.00 0.00 H new ATOM 0 HG SER A 5 11.664 15.076 10.010 1.00 0.00 H new ATOM 48 N SER A 6 10.596 13.858 4.994 1.00 0.00 N ATOM 49 CA SER A 6 9.637 13.337 4.027 1.00 0.00 C ATOM 50 C SER A 6 9.227 11.911 4.383 1.00 0.00 C ATOM 51 O SER A 6 9.816 11.285 5.263 1.00 0.00 O ATOM 52 CB SER A 6 10.231 13.372 2.618 1.00 0.00 C ATOM 53 OG SER A 6 9.213 13.321 1.634 1.00 0.00 O ATOM 0 H SER A 6 11.491 13.369 5.005 1.00 0.00 H new ATOM 0 HA SER A 6 8.750 13.970 4.055 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.819 14.281 2.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.911 12.531 2.486 1.00 0.00 H new ATOM 0 HG SER A 6 9.619 13.346 0.742 1.00 0.00 H new ATOM 59 N GLY A 7 8.210 11.404 3.692 1.00 0.00 N ATOM 60 CA GLY A 7 7.737 10.057 3.949 1.00 0.00 C ATOM 61 C GLY A 7 6.779 9.566 2.883 1.00 0.00 C ATOM 62 O GLY A 7 5.673 10.090 2.742 1.00 0.00 O ATOM 0 H GLY A 7 7.706 11.903 2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.590 9.381 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.242 10.028 4.919 1.00 0.00 H new ATOM 66 N TYR A 8 7.202 8.558 2.127 1.00 0.00 N ATOM 67 CA TYR A 8 6.375 7.999 1.065 1.00 0.00 C ATOM 68 C TYR A 8 5.987 6.557 1.379 1.00 0.00 C ATOM 69 O TYR A 8 4.838 6.270 1.716 1.00 0.00 O ATOM 70 CB TYR A 8 7.115 8.060 -0.272 1.00 0.00 C ATOM 71 CG TYR A 8 7.041 9.413 -0.943 1.00 0.00 C ATOM 72 CD1 TYR A 8 7.872 10.454 -0.546 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.141 9.651 -1.974 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.808 11.692 -1.155 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.071 10.886 -2.590 1.00 0.00 C ATOM 76 CZ TYR A 8 6.906 11.903 -2.177 1.00 0.00 C ATOM 77 OH TYR A 8 6.839 13.134 -2.788 1.00 0.00 O ATOM 0 H TYR A 8 8.113 8.112 2.231 1.00 0.00 H new ATOM 0 HA TYR A 8 5.465 8.595 0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.161 7.800 -0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.699 7.308 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.580 10.292 0.253 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.485 8.857 -2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.460 12.490 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.366 11.054 -3.391 1.00 0.00 H new ATOM 0 HH TYR A 8 6.153 13.115 -3.488 1.00 0.00 H new ATOM 87 N CYS A 9 6.954 5.653 1.265 1.00 0.00 N ATOM 88 CA CYS A 9 6.716 4.240 1.536 1.00 0.00 C ATOM 89 C CYS A 9 5.851 4.063 2.780 1.00 0.00 C ATOM 90 O CYS A 9 5.702 4.986 3.582 1.00 0.00 O ATOM 91 CB CYS A 9 8.045 3.503 1.715 1.00 0.00 C ATOM 92 SG CYS A 9 7.873 1.704 1.942 1.00 0.00 S ATOM 0 H CYS A 9 7.910 5.874 0.987 1.00 0.00 H new ATOM 0 HA CYS A 9 6.185 3.816 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.672 3.690 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.566 3.919 2.578 1.00 0.00 H new ATOM 97 N ILE A 10 5.284 2.871 2.935 1.00 0.00 N ATOM 98 CA ILE A 10 4.436 2.572 4.082 1.00 0.00 C ATOM 99 C ILE A 10 5.164 2.852 5.392 1.00 0.00 C ATOM 100 O ILE A 10 4.538 3.066 6.430 1.00 0.00 O ATOM 101 CB ILE A 10 3.970 1.105 4.070 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.169 0.167 3.918 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.966 0.877 2.949 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.861 -1.271 4.275 1.00 0.00 C ATOM 0 H ILE A 10 5.397 2.097 2.281 1.00 0.00 H new ATOM 0 HA ILE A 10 3.564 3.222 4.008 1.00 0.00 H new ATOM 0 HB ILE A 10 3.481 0.887 5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.525 0.209 2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.982 0.524 4.551 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.646 -0.165 2.954 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.101 1.523 3.098 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.431 1.109 1.991 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.757 -1.878 4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.534 -1.326 5.313 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.070 -1.646 3.625 1.00 0.00 H new ATOM 116 N CYS A 11 6.492 2.851 5.336 1.00 0.00 N ATOM 117 CA CYS A 11 7.308 3.106 6.518 1.00 0.00 C ATOM 118 C CYS A 11 7.521 4.604 6.719 1.00 0.00 C ATOM 119 O CYS A 11 8.355 5.020 7.521 1.00 0.00 O ATOM 120 CB CYS A 11 8.659 2.400 6.392 1.00 0.00 C ATOM 121 SG CYS A 11 9.621 2.891 4.925 1.00 0.00 S ATOM 0 H CYS A 11 7.026 2.676 4.485 1.00 0.00 H new ATOM 0 HA CYS A 11 6.779 2.712 7.386 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.249 2.605 7.285 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.493 1.323 6.360 1.00 0.00 H new ATOM 126 N ASN A 12 6.760 5.408 5.984 1.00 0.00 N ATOM 127 CA ASN A 12 6.865 6.859 6.081 1.00 0.00 C ATOM 128 C ASN A 12 8.320 7.307 5.983 1.00 0.00 C ATOM 129 O ASN A 12 8.788 8.108 6.792 1.00 0.00 O ATOM 130 CB ASN A 12 6.256 7.349 7.396 1.00 0.00 C ATOM 131 CG ASN A 12 4.742 7.411 7.345 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.058 6.444 7.678 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.211 8.554 6.925 1.00 0.00 N ATOM 0 H ASN A 12 6.064 5.079 5.315 1.00 0.00 H new ATOM 0 HA ASN A 12 6.313 7.294 5.248 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.563 6.685 8.205 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.650 8.338 7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.198 8.655 6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.817 9.330 6.659 1.00 0.00 H new ATOM 140 N GLN A 13 9.029 6.784 4.987 1.00 0.00 N ATOM 141 CA GLN A 13 10.430 7.130 4.784 1.00 0.00 C ATOM 142 C GLN A 13 10.654 7.699 3.387 1.00 0.00 C ATOM 143 O GLN A 13 9.837 7.502 2.487 1.00 0.00 O ATOM 144 CB GLN A 13 11.317 5.901 4.996 1.00 0.00 C ATOM 145 CG GLN A 13 11.370 5.431 6.440 1.00 0.00 C ATOM 146 CD GLN A 13 12.499 6.074 7.222 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.569 5.488 7.384 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.264 7.286 7.711 1.00 0.00 N ATOM 0 H GLN A 13 8.656 6.120 4.309 1.00 0.00 H new ATOM 0 HA GLN A 13 10.699 7.893 5.514 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.951 5.087 4.371 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.328 6.131 4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.421 5.657 6.927 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.489 4.348 6.461 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.362 7.734 7.552 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.986 7.769 8.246 1.00 0.00 H new ATOM 157 N VAL A 14 11.766 8.406 3.212 1.00 0.00 N ATOM 158 CA VAL A 14 12.097 9.003 1.924 1.00 0.00 C ATOM 159 C VAL A 14 12.126 7.951 0.822 1.00 0.00 C ATOM 160 O VAL A 14 12.275 6.759 1.091 1.00 0.00 O ATOM 161 CB VAL A 14 13.460 9.719 1.971 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.374 10.975 2.825 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.536 8.781 2.495 1.00 0.00 C ATOM 0 H VAL A 14 12.453 8.579 3.946 1.00 0.00 H new ATOM 0 HA VAL A 14 11.318 9.734 1.704 1.00 0.00 H new ATOM 0 HB VAL A 14 13.731 10.015 0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.346 11.468 2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.633 11.653 2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.081 10.706 3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.492 9.303 2.522 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.274 8.452 3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.614 7.914 1.839 1.00 0.00 H new ATOM 173 N SER A 15 11.985 8.400 -0.421 1.00 0.00 N ATOM 174 CA SER A 15 11.991 7.496 -1.566 1.00 0.00 C ATOM 175 C SER A 15 13.418 7.209 -2.023 1.00 0.00 C ATOM 176 O SER A 15 13.966 7.917 -2.869 1.00 0.00 O ATOM 177 CB SER A 15 11.185 8.094 -2.720 1.00 0.00 C ATOM 178 OG SER A 15 11.692 9.364 -3.093 1.00 0.00 O ATOM 0 H SER A 15 11.865 9.384 -0.661 1.00 0.00 H new ATOM 0 HA SER A 15 11.530 6.557 -1.259 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.216 7.421 -3.577 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.139 8.188 -2.427 1.00 0.00 H new ATOM 0 HG SER A 15 12.665 9.310 -3.196 1.00 0.00 H new ATOM 184 N TYR A 16 14.015 6.166 -1.457 1.00 0.00 N ATOM 185 CA TYR A 16 15.380 5.785 -1.804 1.00 0.00 C ATOM 186 C TYR A 16 15.443 4.327 -2.246 1.00 0.00 C ATOM 187 O TYR A 16 14.446 3.607 -2.196 1.00 0.00 O ATOM 188 CB TYR A 16 16.312 6.009 -0.612 1.00 0.00 C ATOM 189 CG TYR A 16 16.100 5.024 0.516 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.152 5.262 1.503 1.00 0.00 C ATOM 191 CD2 TYR A 16 16.848 3.855 0.593 1.00 0.00 C ATOM 192 CE1 TYR A 16 14.956 4.365 2.536 1.00 0.00 C ATOM 193 CE2 TYR A 16 16.658 2.952 1.621 1.00 0.00 C ATOM 194 CZ TYR A 16 15.711 3.212 2.590 1.00 0.00 C ATOM 195 OH TYR A 16 15.518 2.315 3.616 1.00 0.00 O ATOM 0 H TYR A 16 13.576 5.569 -0.756 1.00 0.00 H new ATOM 0 HA TYR A 16 15.705 6.411 -2.635 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.345 5.942 -0.952 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.166 7.020 -0.232 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.558 6.163 1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 16 17.590 3.649 -0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.216 4.566 3.297 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.247 2.048 1.666 1.00 0.00 H new ATOM 0 HH TYR A 16 16.128 1.556 3.506 1.00 0.00 H new ATOM 205 N GLY A 17 16.624 3.897 -2.681 1.00 0.00 N ATOM 206 CA GLY A 17 16.797 2.527 -3.126 1.00 0.00 C ATOM 207 C GLY A 17 15.769 2.119 -4.162 1.00 0.00 C ATOM 208 O GLY A 17 14.990 2.948 -4.631 1.00 0.00 O ATOM 0 H GLY A 17 17.464 4.474 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.797 2.408 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.729 1.858 -2.268 1.00 0.00 H new ATOM 212 N GLU A 18 15.767 0.839 -4.521 1.00 0.00 N ATOM 213 CA GLU A 18 14.828 0.325 -5.511 1.00 0.00 C ATOM 214 C GLU A 18 13.393 0.417 -4.999 1.00 0.00 C ATOM 215 O GLU A 18 13.037 -0.215 -4.005 1.00 0.00 O ATOM 216 CB GLU A 18 15.164 -1.126 -5.860 1.00 0.00 C ATOM 217 CG GLU A 18 16.132 -1.263 -7.024 1.00 0.00 C ATOM 218 CD GLU A 18 16.020 -2.605 -7.721 1.00 0.00 C ATOM 219 OE1 GLU A 18 15.959 -3.635 -7.019 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.992 -2.623 -8.970 1.00 0.00 O ATOM 0 H GLU A 18 16.405 0.139 -4.141 1.00 0.00 H new ATOM 0 HA GLU A 18 14.915 0.937 -6.409 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.592 -1.612 -4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.242 -1.656 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.943 -0.467 -7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.151 -1.130 -6.662 1.00 0.00 H new ATOM 227 N MET A 19 12.576 1.209 -5.684 1.00 0.00 N ATOM 228 CA MET A 19 11.180 1.384 -5.299 1.00 0.00 C ATOM 229 C MET A 19 10.247 0.922 -6.414 1.00 0.00 C ATOM 230 O MET A 19 10.484 1.200 -7.590 1.00 0.00 O ATOM 231 CB MET A 19 10.902 2.849 -4.959 1.00 0.00 C ATOM 232 CG MET A 19 11.661 3.345 -3.739 1.00 0.00 C ATOM 233 SD MET A 19 10.798 4.672 -2.876 1.00 0.00 S ATOM 234 CE MET A 19 9.441 3.767 -2.136 1.00 0.00 C ATOM 0 H MET A 19 12.856 1.740 -6.509 1.00 0.00 H new ATOM 0 HA MET A 19 10.993 0.773 -4.416 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.165 3.468 -5.817 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.833 2.977 -4.788 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.820 2.514 -3.052 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.646 3.697 -4.047 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.501 4.094 -2.579 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.575 2.700 -2.315 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.421 3.955 -1.063 1.00 0.00 H new ATOM 244 N VAL A 20 9.186 0.216 -6.037 1.00 0.00 N ATOM 245 CA VAL A 20 8.217 -0.283 -7.005 1.00 0.00 C ATOM 246 C VAL A 20 6.978 0.605 -7.051 1.00 0.00 C ATOM 247 O VAL A 20 6.183 0.628 -6.112 1.00 0.00 O ATOM 248 CB VAL A 20 7.789 -1.726 -6.678 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.140 -1.792 -5.304 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.847 -2.258 -7.748 1.00 0.00 C ATOM 0 H VAL A 20 8.976 -0.023 -5.068 1.00 0.00 H new ATOM 0 HA VAL A 20 8.707 -0.269 -7.979 1.00 0.00 H new ATOM 0 HB VAL A 20 8.678 -2.356 -6.664 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.844 -2.819 -5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.851 -1.455 -4.549 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.260 -1.150 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.555 -3.279 -7.501 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.959 -1.628 -7.797 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.352 -2.249 -8.714 1.00 0.00 H new ATOM 260 N GLY A 21 6.820 1.335 -8.151 1.00 0.00 N ATOM 261 CA GLY A 21 5.675 2.214 -8.299 1.00 0.00 C ATOM 262 C GLY A 21 4.369 1.453 -8.405 1.00 0.00 C ATOM 263 O GLY A 21 4.182 0.648 -9.318 1.00 0.00 O ATOM 0 H GLY A 21 7.464 1.333 -8.942 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.629 2.892 -7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.806 2.830 -9.189 1.00 0.00 H new ATOM 267 N CYS A 22 3.462 1.705 -7.467 1.00 0.00 N ATOM 268 CA CYS A 22 2.166 1.037 -7.456 1.00 0.00 C ATOM 269 C CYS A 22 1.437 1.241 -8.781 1.00 0.00 C ATOM 270 O CYS A 22 1.319 2.365 -9.269 1.00 0.00 O ATOM 271 CB CYS A 22 1.308 1.561 -6.303 1.00 0.00 C ATOM 272 SG CYS A 22 -0.326 0.767 -6.172 1.00 0.00 S ATOM 0 H CYS A 22 3.601 2.368 -6.704 1.00 0.00 H new ATOM 0 HA CYS A 22 2.337 -0.030 -7.317 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.847 1.415 -5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.169 2.635 -6.426 1.00 0.00 H new ATOM 277 N ASP A 23 0.951 0.147 -9.357 1.00 0.00 N ATOM 278 CA ASP A 23 0.233 0.206 -10.625 1.00 0.00 C ATOM 279 C ASP A 23 -0.933 1.186 -10.544 1.00 0.00 C ATOM 280 O ASP A 23 -1.227 1.897 -11.504 1.00 0.00 O ATOM 281 CB ASP A 23 -0.279 -1.183 -11.010 1.00 0.00 C ATOM 282 CG ASP A 23 -0.813 -1.231 -12.428 1.00 0.00 C ATOM 283 OD1 ASP A 23 0.006 -1.219 -13.371 1.00 0.00 O ATOM 284 OD2 ASP A 23 -2.050 -1.279 -12.596 1.00 0.00 O ATOM 0 H ASP A 23 1.041 -0.791 -8.966 1.00 0.00 H new ATOM 0 HA ASP A 23 0.926 0.555 -11.391 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.529 -1.907 -10.905 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.067 -1.481 -10.318 1.00 0.00 H new ATOM 289 N ASN A 24 -1.595 1.217 -9.392 1.00 0.00 N ATOM 290 CA ASN A 24 -2.730 2.109 -9.186 1.00 0.00 C ATOM 291 C ASN A 24 -2.266 3.554 -9.032 1.00 0.00 C ATOM 292 O ASN A 24 -1.764 3.945 -7.978 1.00 0.00 O ATOM 293 CB ASN A 24 -3.524 1.682 -7.949 1.00 0.00 C ATOM 294 CG ASN A 24 -4.897 2.322 -7.894 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.516 2.579 -8.927 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.381 2.582 -6.685 1.00 0.00 N ATOM 0 H ASN A 24 -1.365 0.635 -8.587 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.374 2.044 -10.063 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.631 0.597 -7.946 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.965 1.949 -7.052 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.301 3.012 -6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.833 2.352 -5.856 1.00 0.00 H new ATOM 303 N GLN A 25 -2.437 4.341 -10.089 1.00 0.00 N ATOM 304 CA GLN A 25 -2.035 5.743 -10.070 1.00 0.00 C ATOM 305 C GLN A 25 -2.802 6.515 -9.002 1.00 0.00 C ATOM 306 O GLN A 25 -2.391 7.600 -8.591 1.00 0.00 O ATOM 307 CB GLN A 25 -2.267 6.380 -11.442 1.00 0.00 C ATOM 308 CG GLN A 25 -1.404 5.785 -12.543 1.00 0.00 C ATOM 309 CD GLN A 25 -2.021 4.546 -13.162 1.00 0.00 C ATOM 310 OE1 GLN A 25 -1.367 3.511 -13.290 1.00 0.00 O ATOM 311 NE2 GLN A 25 -3.287 4.645 -13.550 1.00 0.00 N ATOM 0 H GLN A 25 -2.851 4.032 -10.969 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.972 5.787 -9.831 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.317 6.266 -11.713 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.069 7.450 -11.375 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.245 6.534 -13.319 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.424 5.534 -12.136 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.792 5.523 -13.425 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.755 3.843 -13.973 1.00 0.00 H new ATOM 320 N ASP A 26 -3.918 5.948 -8.556 1.00 0.00 N ATOM 321 CA ASP A 26 -4.742 6.583 -7.534 1.00 0.00 C ATOM 322 C ASP A 26 -4.103 6.443 -6.156 1.00 0.00 C ATOM 323 O ASP A 26 -4.578 7.021 -5.177 1.00 0.00 O ATOM 324 CB ASP A 26 -6.143 5.970 -7.525 1.00 0.00 C ATOM 325 CG ASP A 26 -6.862 6.187 -6.208 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.941 7.350 -5.759 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.346 5.194 -5.626 1.00 0.00 O ATOM 0 H ASP A 26 -4.273 5.050 -8.886 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.820 7.644 -7.772 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.732 6.405 -8.333 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.070 4.901 -7.724 1.00 0.00 H new ATOM 332 N CYS A 27 -3.024 5.671 -6.085 1.00 0.00 N ATOM 333 CA CYS A 27 -2.320 5.453 -4.827 1.00 0.00 C ATOM 334 C CYS A 27 -1.715 6.754 -4.309 1.00 0.00 C ATOM 335 O CYS A 27 -1.091 7.515 -5.049 1.00 0.00 O ATOM 336 CB CYS A 27 -1.221 4.404 -5.009 1.00 0.00 C ATOM 337 SG CYS A 27 -0.810 3.486 -3.490 1.00 0.00 S ATOM 0 H CYS A 27 -2.618 5.185 -6.885 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.041 5.091 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.534 3.695 -5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.321 4.896 -5.378 1.00 0.00 H new ATOM 342 N PRO A 28 -1.903 7.017 -3.008 1.00 0.00 N ATOM 343 CA PRO A 28 -1.384 8.226 -2.361 1.00 0.00 C ATOM 344 C PRO A 28 0.136 8.210 -2.239 1.00 0.00 C ATOM 345 O PRO A 28 0.765 9.254 -2.062 1.00 0.00 O ATOM 346 CB PRO A 28 -2.032 8.193 -0.975 1.00 0.00 C ATOM 347 CG PRO A 28 -2.318 6.753 -0.725 1.00 0.00 C ATOM 348 CD PRO A 28 -2.637 6.155 -2.067 1.00 0.00 C ATOM 0 HA PRO A 28 -1.614 9.125 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.365 8.602 -0.216 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.945 8.788 -0.951 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.460 6.258 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.155 6.635 -0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.309 5.118 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.709 6.164 -2.266 1.00 0.00 H new ATOM 356 N ILE A 29 0.720 7.021 -2.334 1.00 0.00 N ATOM 357 CA ILE A 29 2.167 6.870 -2.235 1.00 0.00 C ATOM 358 C ILE A 29 2.789 6.629 -3.606 1.00 0.00 C ATOM 359 O ILE A 29 3.722 7.325 -4.006 1.00 0.00 O ATOM 360 CB ILE A 29 2.550 5.710 -1.298 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.774 5.809 0.017 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.049 5.712 -1.037 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.863 4.561 0.866 1.00 0.00 C ATOM 0 H ILE A 29 0.214 6.148 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 29 2.554 7.801 -1.822 1.00 0.00 H new ATOM 0 HB ILE A 29 2.287 4.770 -1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.152 6.656 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.727 6.015 -0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.304 4.886 -0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.583 5.597 -1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.336 6.654 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.290 4.703 1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.458 3.714 0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.906 4.365 1.117 1.00 0.00 H new ATOM 375 N GLU A 30 2.265 5.639 -4.322 1.00 0.00 N ATOM 376 CA GLU A 30 2.769 5.307 -5.650 1.00 0.00 C ATOM 377 C GLU A 30 4.251 4.947 -5.594 1.00 0.00 C ATOM 378 O GLU A 30 4.970 5.080 -6.584 1.00 0.00 O ATOM 379 CB GLU A 30 2.554 6.480 -6.609 1.00 0.00 C ATOM 380 CG GLU A 30 1.153 7.065 -6.550 1.00 0.00 C ATOM 381 CD GLU A 30 0.869 8.015 -7.698 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.147 7.644 -8.857 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.369 9.129 -7.437 1.00 0.00 O ATOM 0 H GLU A 30 1.492 5.053 -4.005 1.00 0.00 H new ATOM 0 HA GLU A 30 2.216 4.442 -6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.276 7.264 -6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.758 6.148 -7.627 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.424 6.255 -6.565 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.023 7.593 -5.605 1.00 0.00 H new ATOM 390 N TRP A 31 4.699 4.491 -4.430 1.00 0.00 N ATOM 391 CA TRP A 31 6.095 4.111 -4.245 1.00 0.00 C ATOM 392 C TRP A 31 6.272 3.290 -2.973 1.00 0.00 C ATOM 393 O TRP A 31 5.840 3.697 -1.894 1.00 0.00 O ATOM 394 CB TRP A 31 6.981 5.358 -4.189 1.00 0.00 C ATOM 395 CG TRP A 31 7.013 6.122 -5.478 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.277 7.228 -5.793 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.821 5.835 -6.624 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.579 7.647 -7.067 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.524 6.809 -7.597 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.768 4.852 -6.923 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.140 6.825 -8.846 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.378 4.869 -8.162 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.063 5.850 -9.111 1.00 0.00 C ATOM 0 H TRP A 31 4.117 4.375 -3.601 1.00 0.00 H new ATOM 0 HA TRP A 31 6.394 3.498 -5.095 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.623 6.014 -3.395 1.00 0.00 H new ATOM 0 HB3 TRP A 31 7.996 5.062 -3.925 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.563 7.704 -5.138 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.167 8.451 -7.540 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.019 4.092 -6.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.898 7.580 -9.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.110 4.113 -8.403 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.558 5.837 -10.071 1.00 0.00 H new ATOM 414 N PHE A 32 6.908 2.131 -3.106 1.00 0.00 N ATOM 415 CA PHE A 32 7.141 1.251 -1.967 1.00 0.00 C ATOM 416 C PHE A 32 8.475 0.524 -2.104 1.00 0.00 C ATOM 417 O PHE A 32 8.883 0.154 -3.206 1.00 0.00 O ATOM 418 CB PHE A 32 6.004 0.235 -1.839 1.00 0.00 C ATOM 419 CG PHE A 32 4.644 0.865 -1.744 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.021 1.373 -2.873 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.989 0.951 -0.527 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.770 1.953 -2.789 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.738 1.529 -0.437 1.00 0.00 C ATOM 424 CZ PHE A 32 2.127 2.032 -1.569 1.00 0.00 C ATOM 0 H PHE A 32 7.271 1.779 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 32 7.173 1.865 -1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.026 -0.433 -2.700 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.174 -0.379 -0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.519 1.315 -3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.462 0.561 0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.295 2.344 -3.677 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.238 1.588 0.518 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.149 2.486 -1.500 1.00 0.00 H new ATOM 434 N HIS A 33 9.152 0.323 -0.978 1.00 0.00 N ATOM 435 CA HIS A 33 10.441 -0.360 -0.972 1.00 0.00 C ATOM 436 C HIS A 33 10.267 -1.851 -1.244 1.00 0.00 C ATOM 437 O HIS A 33 9.231 -2.434 -0.924 1.00 0.00 O ATOM 438 CB HIS A 33 11.145 -0.153 0.370 1.00 0.00 C ATOM 439 CG HIS A 33 11.305 1.287 0.747 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.373 1.720 2.054 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.413 2.397 -0.021 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.513 3.034 2.074 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.542 3.469 0.827 1.00 0.00 N ATOM 0 H HIS A 33 8.830 0.623 -0.058 1.00 0.00 H new ATOM 0 HA HIS A 33 11.055 0.067 -1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.580 -0.663 1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.129 -0.621 0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.400 2.432 -1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.591 3.648 2.959 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.644 4.443 0.541 1.00 0.00 H new ATOM 451 N TYR A 34 11.287 -2.461 -1.838 1.00 0.00 N ATOM 452 CA TYR A 34 11.245 -3.884 -2.157 1.00 0.00 C ATOM 453 C TYR A 34 11.260 -4.727 -0.886 1.00 0.00 C ATOM 454 O TYR A 34 10.641 -5.789 -0.824 1.00 0.00 O ATOM 455 CB TYR A 34 12.429 -4.263 -3.047 1.00 0.00 C ATOM 456 CG TYR A 34 12.244 -3.878 -4.498 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.703 -2.647 -4.847 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.610 -4.746 -5.519 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.531 -2.292 -6.171 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.442 -4.399 -6.846 1.00 0.00 C ATOM 461 CZ TYR A 34 11.902 -3.171 -7.167 1.00 0.00 C ATOM 462 OH TYR A 34 11.734 -2.821 -8.487 1.00 0.00 O ATOM 0 H TYR A 34 12.152 -1.993 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 34 10.317 -4.083 -2.693 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.329 -3.782 -2.664 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.591 -5.339 -2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.412 -1.956 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.033 -5.708 -5.271 1.00 0.00 H new ATOM 0 HE1 TYR A 34 11.108 -1.331 -6.425 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.732 -5.086 -7.628 1.00 0.00 H new ATOM 0 HH TYR A 34 12.046 -3.551 -9.061 1.00 0.00 H new ATOM 472 N GLY A 35 11.972 -4.245 0.129 1.00 0.00 N ATOM 473 CA GLY A 35 12.054 -4.966 1.386 1.00 0.00 C ATOM 474 C GLY A 35 10.817 -4.782 2.242 1.00 0.00 C ATOM 475 O GLY A 35 10.460 -5.661 3.027 1.00 0.00 O ATOM 0 H GLY A 35 12.493 -3.369 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.197 -6.027 1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.929 -4.626 1.940 1.00 0.00 H new ATOM 479 N CYS A 36 10.162 -3.636 2.093 1.00 0.00 N ATOM 480 CA CYS A 36 8.958 -3.338 2.860 1.00 0.00 C ATOM 481 C CYS A 36 7.765 -4.126 2.328 1.00 0.00 C ATOM 482 O CYS A 36 6.910 -4.571 3.094 1.00 0.00 O ATOM 483 CB CYS A 36 8.656 -1.839 2.811 1.00 0.00 C ATOM 484 SG CYS A 36 9.615 -0.848 4.002 1.00 0.00 S ATOM 0 H CYS A 36 10.445 -2.898 1.448 1.00 0.00 H new ATOM 0 HA CYS A 36 9.133 -3.633 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.856 -1.472 1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.593 -1.687 3.000 1.00 0.00 H new ATOM 489 N VAL A 37 7.714 -4.295 1.011 1.00 0.00 N ATOM 490 CA VAL A 37 6.627 -5.030 0.376 1.00 0.00 C ATOM 491 C VAL A 37 6.990 -6.499 0.193 1.00 0.00 C ATOM 492 O VAL A 37 6.116 -7.361 0.114 1.00 0.00 O ATOM 493 CB VAL A 37 6.267 -4.427 -0.995 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.831 -2.978 -0.843 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.444 -4.541 -1.952 1.00 0.00 C ATOM 0 H VAL A 37 8.413 -3.933 0.363 1.00 0.00 H new ATOM 0 HA VAL A 37 5.764 -4.952 1.037 1.00 0.00 H new ATOM 0 HB VAL A 37 5.433 -4.990 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.581 -2.569 -1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.957 -2.927 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.643 -2.398 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.172 -4.110 -2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.299 -4.004 -1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.705 -5.591 -2.085 1.00 0.00 H new ATOM 505 N GLY A 38 8.289 -6.778 0.126 1.00 0.00 N ATOM 506 CA GLY A 38 8.746 -8.145 -0.047 1.00 0.00 C ATOM 507 C GLY A 38 8.928 -8.515 -1.506 1.00 0.00 C ATOM 508 O GLY A 38 8.121 -9.254 -2.072 1.00 0.00 O ATOM 0 H GLY A 38 9.032 -6.082 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.691 -8.278 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.028 -8.826 0.410 1.00 0.00 H new ATOM 512 N LEU A 39 9.989 -8.001 -2.117 1.00 0.00 N ATOM 513 CA LEU A 39 10.274 -8.280 -3.520 1.00 0.00 C ATOM 514 C LEU A 39 11.773 -8.446 -3.749 1.00 0.00 C ATOM 515 O LEU A 39 12.542 -7.494 -3.615 1.00 0.00 O ATOM 516 CB LEU A 39 9.733 -7.155 -4.405 1.00 0.00 C ATOM 517 CG LEU A 39 8.217 -7.124 -4.599 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.796 -5.846 -5.307 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.754 -8.346 -5.380 1.00 0.00 C ATOM 0 H LEU A 39 10.667 -7.389 -1.663 1.00 0.00 H new ATOM 0 HA LEU A 39 9.779 -9.214 -3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.044 -6.202 -3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.203 -7.233 -5.385 1.00 0.00 H new ATOM 0 HG LEU A 39 7.744 -7.144 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.714 -5.841 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.094 -4.984 -4.710 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.278 -5.795 -6.283 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.672 -8.307 -5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.236 -8.357 -6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.022 -9.250 -4.834 1.00 0.00 H new ATOM 531 N THR A 40 12.182 -9.663 -4.097 1.00 0.00 N ATOM 532 CA THR A 40 13.588 -9.954 -4.345 1.00 0.00 C ATOM 533 C THR A 40 14.057 -9.327 -5.654 1.00 0.00 C ATOM 534 O THR A 40 15.192 -8.864 -5.759 1.00 0.00 O ATOM 535 CB THR A 40 13.847 -11.472 -4.395 1.00 0.00 C ATOM 536 OG1 THR A 40 13.100 -12.062 -5.464 1.00 0.00 O ATOM 537 CG2 THR A 40 13.463 -12.129 -3.078 1.00 0.00 C ATOM 0 H THR A 40 11.559 -10.462 -4.213 1.00 0.00 H new ATOM 0 HA THR A 40 14.151 -9.523 -3.517 1.00 0.00 H new ATOM 0 HB THR A 40 14.912 -11.631 -4.566 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.272 -13.027 -5.490 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.654 -13.200 -3.136 1.00 0.00 H new ATOM 0 HG22 THR A 40 14.055 -11.698 -2.270 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.404 -11.960 -2.882 1.00 0.00 H new ATOM 545 N GLU A 41 13.175 -9.316 -6.648 1.00 0.00 N ATOM 546 CA GLU A 41 13.500 -8.745 -7.950 1.00 0.00 C ATOM 547 C GLU A 41 12.278 -8.072 -8.570 1.00 0.00 C ATOM 548 O GLU A 41 11.175 -8.148 -8.031 1.00 0.00 O ATOM 549 CB GLU A 41 14.029 -9.831 -8.890 1.00 0.00 C ATOM 550 CG GLU A 41 12.968 -10.824 -9.331 1.00 0.00 C ATOM 551 CD GLU A 41 12.761 -11.941 -8.326 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.686 -12.761 -8.151 1.00 0.00 O ATOM 553 OE2 GLU A 41 11.673 -11.995 -7.715 1.00 0.00 O ATOM 0 H GLU A 41 12.231 -9.695 -6.577 1.00 0.00 H new ATOM 0 HA GLU A 41 14.274 -7.991 -7.804 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.460 -9.358 -9.772 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.834 -10.370 -8.392 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.025 -10.299 -9.484 1.00 0.00 H new ATOM 0 HG3 GLU A 41 13.254 -11.253 -10.292 1.00 0.00 H new ATOM 560 N ALA A 42 12.486 -7.412 -9.705 1.00 0.00 N ATOM 561 CA ALA A 42 11.403 -6.727 -10.399 1.00 0.00 C ATOM 562 C ALA A 42 10.326 -7.711 -10.843 1.00 0.00 C ATOM 563 O ALA A 42 10.590 -8.674 -11.563 1.00 0.00 O ATOM 564 CB ALA A 42 11.945 -5.960 -11.595 1.00 0.00 C ATOM 0 H ALA A 42 13.394 -7.337 -10.163 1.00 0.00 H new ATOM 0 HA ALA A 42 10.949 -6.021 -9.704 1.00 0.00 H new ATOM 0 HB1 ALA A 42 11.125 -5.453 -12.104 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.672 -5.223 -11.255 1.00 0.00 H new ATOM 0 HB3 ALA A 42 12.427 -6.654 -12.284 1.00 0.00 H new ATOM 570 N PRO A 43 9.082 -7.466 -10.404 1.00 0.00 N ATOM 571 CA PRO A 43 7.940 -8.321 -10.744 1.00 0.00 C ATOM 572 C PRO A 43 7.549 -8.207 -12.213 1.00 0.00 C ATOM 573 O PRO A 43 7.018 -7.185 -12.648 1.00 0.00 O ATOM 574 CB PRO A 43 6.819 -7.786 -9.849 1.00 0.00 C ATOM 575 CG PRO A 43 7.192 -6.369 -9.579 1.00 0.00 C ATOM 576 CD PRO A 43 8.695 -6.337 -9.542 1.00 0.00 C ATOM 0 HA PRO A 43 8.160 -9.377 -10.590 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.851 -7.853 -10.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.744 -8.358 -8.924 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.807 -5.709 -10.356 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.771 -6.028 -8.633 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.086 -5.392 -9.918 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.075 -6.458 -8.527 1.00 0.00 H new ATOM 584 N LYS A 44 7.814 -9.264 -12.974 1.00 0.00 N ATOM 585 CA LYS A 44 7.488 -9.285 -14.395 1.00 0.00 C ATOM 586 C LYS A 44 6.053 -8.825 -14.631 1.00 0.00 C ATOM 587 O LYS A 44 5.808 -7.894 -15.397 1.00 0.00 O ATOM 588 CB LYS A 44 7.684 -10.692 -14.964 1.00 0.00 C ATOM 589 CG LYS A 44 9.133 -11.028 -15.269 1.00 0.00 C ATOM 590 CD LYS A 44 9.534 -10.557 -16.657 1.00 0.00 C ATOM 591 CE LYS A 44 8.960 -11.459 -17.740 1.00 0.00 C ATOM 592 NZ LYS A 44 9.496 -12.845 -17.648 1.00 0.00 N ATOM 0 H LYS A 44 8.254 -10.118 -12.630 1.00 0.00 H new ATOM 0 HA LYS A 44 8.160 -8.596 -14.906 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.293 -11.420 -14.253 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.097 -10.791 -15.877 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.780 -10.563 -14.525 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.282 -12.105 -15.192 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.186 -9.536 -16.810 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.621 -10.538 -16.736 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.874 -11.483 -17.655 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.193 -11.044 -18.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.382 -13.323 -18.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.505 -12.811 -17.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.976 -13.370 -16.916 1.00 0.00 H new ATOM 606 N GLY A 45 5.108 -9.483 -13.966 1.00 0.00 N ATOM 607 CA GLY A 45 3.710 -9.126 -14.117 1.00 0.00 C ATOM 608 C GLY A 45 3.370 -7.815 -13.435 1.00 0.00 C ATOM 609 O GLY A 45 4.247 -6.986 -13.193 1.00 0.00 O ATOM 0 H GLY A 45 5.286 -10.257 -13.326 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.469 -9.054 -15.178 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.089 -9.920 -13.702 1.00 0.00 H new ATOM 613 N LYS A 46 2.091 -7.626 -13.125 1.00 0.00 N ATOM 614 CA LYS A 46 1.636 -6.407 -12.467 1.00 0.00 C ATOM 615 C LYS A 46 1.665 -6.564 -10.950 1.00 0.00 C ATOM 616 O LYS A 46 1.199 -7.568 -10.412 1.00 0.00 O ATOM 617 CB LYS A 46 0.219 -6.054 -12.927 1.00 0.00 C ATOM 618 CG LYS A 46 0.164 -5.456 -14.322 1.00 0.00 C ATOM 619 CD LYS A 46 0.511 -3.977 -14.309 1.00 0.00 C ATOM 620 CE LYS A 46 1.982 -3.746 -14.619 1.00 0.00 C ATOM 621 NZ LYS A 46 2.236 -2.362 -15.106 1.00 0.00 N ATOM 0 H LYS A 46 1.352 -8.302 -13.319 1.00 0.00 H new ATOM 0 HA LYS A 46 2.314 -5.599 -12.744 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.397 -6.953 -12.902 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.218 -5.348 -12.221 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.857 -5.987 -14.974 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.834 -5.593 -14.738 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.103 -3.452 -15.041 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.273 -3.555 -13.332 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.575 -3.930 -13.723 1.00 0.00 H new ATOM 0 HE3 LYS A 46 2.311 -4.462 -15.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.207 -2.081 -14.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.114 -2.329 -16.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.564 -1.707 -14.657 1.00 0.00 H new ATOM 635 N TRP A 47 2.213 -5.565 -10.268 1.00 0.00 N ATOM 636 CA TRP A 47 2.301 -5.592 -8.812 1.00 0.00 C ATOM 637 C TRP A 47 1.476 -4.468 -8.196 1.00 0.00 C ATOM 638 O TRP A 47 1.507 -3.332 -8.668 1.00 0.00 O ATOM 639 CB TRP A 47 3.760 -5.474 -8.367 1.00 0.00 C ATOM 640 CG TRP A 47 3.919 -5.355 -6.881 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.130 -6.372 -5.995 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.879 -4.149 -6.109 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.223 -5.872 -4.718 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.073 -4.511 -4.762 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.699 -2.800 -6.425 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.091 -3.571 -3.735 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.717 -1.869 -5.405 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.913 -2.257 -4.073 1.00 0.00 C ATOM 0 H TRP A 47 2.603 -4.727 -10.699 1.00 0.00 H new ATOM 0 HA TRP A 47 1.899 -6.544 -8.466 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.311 -6.348 -8.716 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.209 -4.603 -8.844 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.212 -7.416 -6.259 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.378 -6.424 -3.875 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.548 -2.491 -7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.240 -3.869 -2.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.578 -0.824 -5.638 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.924 -1.505 -3.298 1.00 0.00 H new ATOM 659 N TYR A 48 0.739 -4.792 -7.139 1.00 0.00 N ATOM 660 CA TYR A 48 -0.096 -3.809 -6.460 1.00 0.00 C ATOM 661 C TYR A 48 0.242 -3.740 -4.974 1.00 0.00 C ATOM 662 O TYR A 48 0.164 -4.741 -4.260 1.00 0.00 O ATOM 663 CB TYR A 48 -1.576 -4.153 -6.642 1.00 0.00 C ATOM 664 CG TYR A 48 -2.057 -4.019 -8.069 1.00 0.00 C ATOM 665 CD1 TYR A 48 -1.893 -5.056 -8.978 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.677 -2.855 -8.507 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.331 -4.938 -10.283 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.120 -2.729 -9.809 1.00 0.00 C ATOM 669 CZ TYR A 48 -2.944 -3.772 -10.694 1.00 0.00 C ATOM 670 OH TYR A 48 -3.383 -3.651 -11.992 1.00 0.00 O ATOM 0 H TYR A 48 0.703 -5.728 -6.734 1.00 0.00 H new ATOM 0 HA TYR A 48 0.101 -2.834 -6.905 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.747 -5.175 -6.304 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.173 -3.502 -6.003 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.415 -5.970 -8.659 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.815 -2.035 -7.818 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.194 -5.754 -10.978 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.602 -1.818 -10.133 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.005 -2.840 -12.391 1.00 0.00 H new ATOM 680 N CYS A 49 0.618 -2.552 -4.513 1.00 0.00 N ATOM 681 CA CYS A 49 0.969 -2.349 -3.113 1.00 0.00 C ATOM 682 C CYS A 49 -0.064 -2.996 -2.194 1.00 0.00 C ATOM 683 O CYS A 49 -1.218 -3.208 -2.569 1.00 0.00 O ATOM 684 CB CYS A 49 1.078 -0.855 -2.804 1.00 0.00 C ATOM 685 SG CYS A 49 -0.525 -0.028 -2.552 1.00 0.00 S ATOM 0 H CYS A 49 0.687 -1.714 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 49 1.935 -2.821 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.687 -0.724 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.604 -0.363 -3.623 1.00 0.00 H new ATOM 690 N PRO A 50 0.358 -3.316 -0.962 1.00 0.00 N ATOM 691 CA PRO A 50 -0.515 -3.941 0.036 1.00 0.00 C ATOM 692 C PRO A 50 -1.590 -2.988 0.545 1.00 0.00 C ATOM 693 O PRO A 50 -2.523 -3.401 1.232 1.00 0.00 O ATOM 694 CB PRO A 50 0.449 -4.314 1.165 1.00 0.00 C ATOM 695 CG PRO A 50 1.584 -3.360 1.025 1.00 0.00 C ATOM 696 CD PRO A 50 1.719 -3.091 -0.448 1.00 0.00 C ATOM 0 HA PRO A 50 -1.061 -4.790 -0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.029 -4.221 2.140 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.786 -5.346 1.073 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.389 -2.439 1.574 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.503 -3.784 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.058 -2.073 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.441 -3.762 -0.914 1.00 0.00 H new ATOM 704 N GLN A 51 -1.451 -1.711 0.204 1.00 0.00 N ATOM 705 CA GLN A 51 -2.411 -0.699 0.628 1.00 0.00 C ATOM 706 C GLN A 51 -3.640 -0.701 -0.275 1.00 0.00 C ATOM 707 O GLN A 51 -4.746 -0.384 0.163 1.00 0.00 O ATOM 708 CB GLN A 51 -1.761 0.686 0.621 1.00 0.00 C ATOM 709 CG GLN A 51 -1.168 1.087 1.962 1.00 0.00 C ATOM 710 CD GLN A 51 -0.669 2.519 1.975 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.452 2.794 2.403 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.502 3.440 1.505 1.00 0.00 N ATOM 0 H GLN A 51 -0.683 -1.353 -0.364 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.728 -0.939 1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.976 0.706 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.505 1.426 0.326 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.921 0.962 2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.344 0.417 2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.422 3.167 1.160 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.222 4.421 1.489 1.00 0.00 H new ATOM 721 N CYS A 52 -3.439 -1.061 -1.538 1.00 0.00 N ATOM 722 CA CYS A 52 -4.529 -1.105 -2.505 1.00 0.00 C ATOM 723 C CYS A 52 -5.213 -2.469 -2.492 1.00 0.00 C ATOM 724 O CYS A 52 -6.422 -2.569 -2.278 1.00 0.00 O ATOM 725 CB CYS A 52 -4.007 -0.797 -3.909 1.00 0.00 C ATOM 726 SG CYS A 52 -3.623 0.961 -4.191 1.00 0.00 S ATOM 0 H CYS A 52 -2.530 -1.327 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.261 -0.348 -2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.108 -1.387 -4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.750 -1.117 -4.639 1.00 0.00 H new ATOM 731 N THR A 53 -4.431 -3.519 -2.723 1.00 0.00 N ATOM 732 CA THR A 53 -4.959 -4.877 -2.739 1.00 0.00 C ATOM 733 C THR A 53 -5.871 -5.126 -1.543 1.00 0.00 C ATOM 734 O THR A 53 -6.824 -5.901 -1.628 1.00 0.00 O ATOM 735 CB THR A 53 -3.827 -5.921 -2.733 1.00 0.00 C ATOM 736 OG1 THR A 53 -2.979 -5.731 -3.871 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.392 -7.333 -2.745 1.00 0.00 C ATOM 0 H THR A 53 -3.429 -3.454 -2.902 1.00 0.00 H new ATOM 0 HA THR A 53 -5.534 -4.981 -3.659 1.00 0.00 H new ATOM 0 HB THR A 53 -3.245 -5.788 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.261 -6.398 -3.859 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.573 -8.053 -2.741 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.013 -7.484 -1.862 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.996 -7.476 -3.641 1.00 0.00 H new ATOM 745 N ALA A 54 -5.574 -4.464 -0.430 1.00 0.00 N ATOM 746 CA ALA A 54 -6.370 -4.612 0.782 1.00 0.00 C ATOM 747 C ALA A 54 -7.680 -3.839 0.677 1.00 0.00 C ATOM 748 O ALA A 54 -8.728 -4.313 1.115 1.00 0.00 O ATOM 749 CB ALA A 54 -5.576 -4.147 1.994 1.00 0.00 C ATOM 0 H ALA A 54 -4.788 -3.820 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.611 -5.668 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.182 -4.263 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.670 -4.746 2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.306 -3.098 1.871 1.00 0.00 H new ATOM 755 N ALA A 55 -7.613 -2.647 0.094 1.00 0.00 N ATOM 756 CA ALA A 55 -8.795 -1.810 -0.070 1.00 0.00 C ATOM 757 C ALA A 55 -9.735 -2.386 -1.123 1.00 0.00 C ATOM 758 O ALA A 55 -10.941 -2.488 -0.903 1.00 0.00 O ATOM 759 CB ALA A 55 -8.389 -0.391 -0.441 1.00 0.00 C ATOM 0 H ALA A 55 -6.753 -2.239 -0.273 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.328 -1.787 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.281 0.223 -0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.764 0.027 0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.830 -0.405 -1.377 1.00 0.00 H new ATOM 765 N MET A 56 -9.174 -2.761 -2.268 1.00 0.00 N ATOM 766 CA MET A 56 -9.963 -3.328 -3.355 1.00 0.00 C ATOM 767 C MET A 56 -10.726 -4.563 -2.887 1.00 0.00 C ATOM 768 O MET A 56 -11.887 -4.761 -3.245 1.00 0.00 O ATOM 769 CB MET A 56 -9.059 -3.689 -4.536 1.00 0.00 C ATOM 770 CG MET A 56 -8.360 -2.490 -5.155 1.00 0.00 C ATOM 771 SD MET A 56 -7.697 -2.844 -6.794 1.00 0.00 S ATOM 772 CE MET A 56 -5.998 -3.246 -6.393 1.00 0.00 C ATOM 0 H MET A 56 -8.177 -2.682 -2.467 1.00 0.00 H new ATOM 0 HA MET A 56 -10.685 -2.577 -3.676 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.308 -4.405 -4.202 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.656 -4.186 -5.301 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.063 -1.660 -5.223 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.549 -2.169 -4.501 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.351 -2.415 -6.674 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.910 -3.428 -5.322 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.697 -4.140 -6.939 1.00 0.00 H new ATOM 782 N LYS A 57 -10.066 -5.392 -2.085 1.00 0.00 N ATOM 783 CA LYS A 57 -10.681 -6.608 -1.567 1.00 0.00 C ATOM 784 C LYS A 57 -11.860 -6.276 -0.658 1.00 0.00 C ATOM 785 O LYS A 57 -12.895 -6.942 -0.700 1.00 0.00 O ATOM 786 CB LYS A 57 -9.650 -7.438 -0.799 1.00 0.00 C ATOM 787 CG LYS A 57 -8.777 -8.302 -1.693 1.00 0.00 C ATOM 788 CD LYS A 57 -7.991 -9.322 -0.888 1.00 0.00 C ATOM 789 CE LYS A 57 -6.889 -8.661 -0.074 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.522 -9.468 1.123 1.00 0.00 N ATOM 0 H LYS A 57 -9.104 -5.243 -1.780 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.049 -7.188 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.013 -6.768 -0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.169 -8.077 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.401 -8.817 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.088 -7.669 -2.251 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.666 -9.858 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.555 -10.060 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.009 -8.521 -0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.216 -7.670 0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.768 -8.983 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.355 -9.580 1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.186 -10.405 0.821 1.00 0.00 H new ATOM 804 N ARG A 58 -11.698 -5.242 0.161 1.00 0.00 N ATOM 805 CA ARG A 58 -12.750 -4.822 1.079 1.00 0.00 C ATOM 806 C ARG A 58 -13.982 -4.348 0.314 1.00 0.00 C ATOM 807 O ARG A 58 -15.114 -4.569 0.743 1.00 0.00 O ATOM 808 CB ARG A 58 -12.242 -3.704 1.992 1.00 0.00 C ATOM 809 CG ARG A 58 -11.274 -4.184 3.061 1.00 0.00 C ATOM 810 CD ARG A 58 -10.913 -3.067 4.028 1.00 0.00 C ATOM 811 NE ARG A 58 -9.775 -3.420 4.872 1.00 0.00 N ATOM 812 CZ ARG A 58 -8.981 -2.524 5.448 1.00 0.00 C ATOM 813 NH1 ARG A 58 -9.201 -1.229 5.272 1.00 0.00 N ATOM 814 NH2 ARG A 58 -7.965 -2.924 6.202 1.00 0.00 N ATOM 0 H ARG A 58 -10.848 -4.680 0.208 1.00 0.00 H new ATOM 0 HA ARG A 58 -13.031 -5.681 1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.751 -2.944 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.094 -3.225 2.474 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.719 -5.013 3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.368 -4.565 2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.681 -2.162 3.466 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.774 -2.840 4.657 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.579 -4.409 5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.981 -0.918 4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.590 -0.543 5.715 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.793 -3.920 6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.356 -2.236 6.644 1.00 0.00 H new ATOM 828 N ARG A 59 -13.753 -3.694 -0.820 1.00 0.00 N ATOM 829 CA ARG A 59 -14.844 -3.187 -1.644 1.00 0.00 C ATOM 830 C ARG A 59 -15.316 -4.248 -2.634 1.00 0.00 C ATOM 831 O ARG A 59 -15.870 -3.929 -3.685 1.00 0.00 O ATOM 832 CB ARG A 59 -14.401 -1.932 -2.398 1.00 0.00 C ATOM 833 CG ARG A 59 -14.312 -0.694 -1.521 1.00 0.00 C ATOM 834 CD ARG A 59 -13.528 0.417 -2.202 1.00 0.00 C ATOM 835 NE ARG A 59 -13.071 1.427 -1.252 1.00 0.00 N ATOM 836 CZ ARG A 59 -12.696 2.651 -1.604 1.00 0.00 C ATOM 837 NH1 ARG A 59 -12.722 3.015 -2.879 1.00 0.00 N ATOM 838 NH2 ARG A 59 -12.292 3.515 -0.681 1.00 0.00 N ATOM 0 H ARG A 59 -12.822 -3.503 -1.189 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.675 -2.933 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -13.427 -2.116 -2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -15.101 -1.741 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.316 -0.341 -1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -13.835 -0.950 -0.575 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -12.668 -0.010 -2.718 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.153 0.889 -2.960 1.00 0.00 H new ATOM 0 HE ARG A 59 -13.038 1.179 -0.263 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -13.031 2.354 -3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -12.433 3.956 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -12.269 3.239 0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -12.004 4.455 -0.953 1.00 0.00 H new ATOM 852 N GLY A 60 -15.092 -5.513 -2.290 1.00 0.00 N ATOM 853 CA GLY A 60 -15.499 -6.601 -3.159 1.00 0.00 C ATOM 854 C GLY A 60 -16.957 -6.976 -2.974 1.00 0.00 C ATOM 855 O GLY A 60 -17.699 -7.109 -3.947 1.00 0.00 O ATOM 0 H GLY A 60 -14.636 -5.803 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.329 -6.316 -4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.875 -7.473 -2.962 1.00 0.00 H new ATOM 859 N SER A 61 -17.367 -7.149 -1.722 1.00 0.00 N ATOM 860 CA SER A 61 -18.744 -7.516 -1.412 1.00 0.00 C ATOM 861 C SER A 61 -19.234 -6.787 -0.165 1.00 0.00 C ATOM 862 O SER A 61 -18.447 -6.178 0.561 1.00 0.00 O ATOM 863 CB SER A 61 -18.858 -9.028 -1.211 1.00 0.00 C ATOM 864 OG SER A 61 -17.926 -9.485 -0.246 1.00 0.00 O ATOM 0 H SER A 61 -16.765 -7.041 -0.905 1.00 0.00 H new ATOM 0 HA SER A 61 -19.371 -7.220 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 61 -19.869 -9.281 -0.893 1.00 0.00 H new ATOM 0 HB3 SER A 61 -18.685 -9.538 -2.159 1.00 0.00 H new ATOM 0 HG SER A 61 -18.020 -10.454 -0.134 1.00 0.00 H new ATOM 870 N ARG A 62 -20.539 -6.853 0.077 1.00 0.00 N ATOM 871 CA ARG A 62 -21.135 -6.198 1.236 1.00 0.00 C ATOM 872 C ARG A 62 -20.793 -4.712 1.256 1.00 0.00 C ATOM 873 O ARG A 62 -20.330 -4.184 2.268 1.00 0.00 O ATOM 874 CB ARG A 62 -20.653 -6.862 2.527 1.00 0.00 C ATOM 875 CG ARG A 62 -21.452 -6.456 3.755 1.00 0.00 C ATOM 876 CD ARG A 62 -22.831 -7.098 3.759 1.00 0.00 C ATOM 877 NE ARG A 62 -22.780 -8.501 4.162 1.00 0.00 N ATOM 878 CZ ARG A 62 -23.814 -9.155 4.679 1.00 0.00 C ATOM 879 NH1 ARG A 62 -24.973 -8.536 4.855 1.00 0.00 N ATOM 880 NH2 ARG A 62 -23.690 -10.431 5.021 1.00 0.00 N ATOM 0 H ARG A 62 -21.204 -7.353 -0.513 1.00 0.00 H new ATOM 0 HA ARG A 62 -22.218 -6.302 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -20.706 -7.944 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -19.605 -6.610 2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -20.911 -6.747 4.655 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -21.554 -5.371 3.782 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -23.484 -6.549 4.437 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -23.269 -7.022 2.764 1.00 0.00 H new ATOM 0 HE ARG A 62 -21.902 -9.006 4.040 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -25.072 -7.555 4.593 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -25.765 -9.041 5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -22.800 -10.911 4.887 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -24.485 -10.932 5.418 1.00 0.00 H new ATOM 894 N HIS A 63 -21.023 -4.041 0.132 1.00 0.00 N ATOM 895 CA HIS A 63 -20.740 -2.615 0.020 1.00 0.00 C ATOM 896 C HIS A 63 -21.413 -2.021 -1.213 1.00 0.00 C ATOM 897 O HIS A 63 -21.769 -2.741 -2.146 1.00 0.00 O ATOM 898 CB HIS A 63 -19.231 -2.377 -0.044 1.00 0.00 C ATOM 899 CG HIS A 63 -18.814 -1.030 0.460 1.00 0.00 C ATOM 900 ND1 HIS A 63 -18.327 -0.036 -0.362 1.00 0.00 N ATOM 901 CD2 HIS A 63 -18.816 -0.514 1.712 1.00 0.00 C ATOM 902 CE1 HIS A 63 -18.045 1.033 0.362 1.00 0.00 C ATOM 903 NE2 HIS A 63 -18.334 0.769 1.624 1.00 0.00 N ATOM 0 H HIS A 63 -21.405 -4.462 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 63 -21.142 -2.120 0.904 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -18.725 -3.146 0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -18.898 -2.489 -1.076 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -19.137 -1.018 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -17.646 1.964 -0.014 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -18.218 1.414 2.406 1.00 0.00 H new ATOM 912 N LYS A 64 -21.587 -0.704 -1.211 1.00 0.00 N ATOM 913 CA LYS A 64 -22.217 -0.012 -2.329 1.00 0.00 C ATOM 914 C LYS A 64 -21.302 -0.003 -3.549 1.00 0.00 C ATOM 915 O LYS A 64 -20.192 0.528 -3.500 1.00 0.00 O ATOM 916 CB LYS A 64 -22.572 1.423 -1.933 1.00 0.00 C ATOM 917 CG LYS A 64 -23.710 2.015 -2.747 1.00 0.00 C ATOM 918 CD LYS A 64 -25.044 1.386 -2.380 1.00 0.00 C ATOM 919 CE LYS A 64 -25.546 1.889 -1.035 1.00 0.00 C ATOM 920 NZ LYS A 64 -26.057 3.285 -1.120 1.00 0.00 N ATOM 0 H LYS A 64 -21.300 -0.093 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 64 -23.131 -0.548 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -22.843 1.443 -0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -21.689 2.052 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -23.756 3.091 -2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -23.516 1.865 -3.809 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -25.779 1.613 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -24.940 0.301 -2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -26.339 1.233 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -24.738 1.842 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -26.542 3.532 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -25.261 3.937 -1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -26.725 3.362 -1.913 1.00 0.00 H new ATOM 934 N SER A 65 -21.774 -0.592 -4.642 1.00 0.00 N ATOM 935 CA SER A 65 -20.997 -0.653 -5.874 1.00 0.00 C ATOM 936 C SER A 65 -21.462 0.411 -6.863 1.00 0.00 C ATOM 937 O SER A 65 -22.637 0.774 -6.895 1.00 0.00 O ATOM 938 CB SER A 65 -21.114 -2.041 -6.508 1.00 0.00 C ATOM 939 OG SER A 65 -22.352 -2.191 -7.181 1.00 0.00 O ATOM 0 H SER A 65 -22.691 -1.034 -4.700 1.00 0.00 H new ATOM 0 HA SER A 65 -19.953 -0.462 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 65 -20.294 -2.194 -7.210 1.00 0.00 H new ATOM 0 HB3 SER A 65 -21.021 -2.806 -5.737 1.00 0.00 H new ATOM 0 HG SER A 65 -22.402 -3.085 -7.579 1.00 0.00 H new ATOM 945 N GLY A 66 -20.529 0.908 -7.670 1.00 0.00 N ATOM 946 CA GLY A 66 -20.861 1.926 -8.650 1.00 0.00 C ATOM 947 C GLY A 66 -20.147 1.716 -9.970 1.00 0.00 C ATOM 948 O GLY A 66 -19.393 0.759 -10.146 1.00 0.00 O ATOM 0 H GLY A 66 -19.549 0.624 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -21.938 1.925 -8.819 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -20.601 2.907 -8.252 1.00 0.00 H new ATOM 952 N PRO A 67 -20.384 2.625 -10.927 1.00 0.00 N ATOM 953 CA PRO A 67 -19.767 2.556 -12.255 1.00 0.00 C ATOM 954 C PRO A 67 -18.270 2.843 -12.215 1.00 0.00 C ATOM 955 O PRO A 67 -17.709 3.116 -11.154 1.00 0.00 O ATOM 956 CB PRO A 67 -20.500 3.644 -13.044 1.00 0.00 C ATOM 957 CG PRO A 67 -20.969 4.610 -12.011 1.00 0.00 C ATOM 958 CD PRO A 67 -21.271 3.792 -10.786 1.00 0.00 C ATOM 0 HA PRO A 67 -19.853 1.562 -12.693 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -19.838 4.125 -13.764 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -21.336 3.229 -13.607 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -20.205 5.359 -11.802 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -21.855 5.145 -12.351 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -21.063 4.347 -9.871 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -22.320 3.497 -10.748 1.00 0.00 H new ATOM 966 N SER A 68 -17.630 2.782 -13.378 1.00 0.00 N ATOM 967 CA SER A 68 -16.196 3.032 -13.476 1.00 0.00 C ATOM 968 C SER A 68 -15.925 4.442 -13.993 1.00 0.00 C ATOM 969 O SER A 68 -15.674 4.641 -15.182 1.00 0.00 O ATOM 970 CB SER A 68 -15.538 2.003 -14.397 1.00 0.00 C ATOM 971 OG SER A 68 -14.153 2.264 -14.546 1.00 0.00 O ATOM 0 H SER A 68 -18.081 2.562 -14.266 1.00 0.00 H new ATOM 0 HA SER A 68 -15.767 2.941 -12.478 1.00 0.00 H new ATOM 0 HB2 SER A 68 -15.681 1.002 -13.990 1.00 0.00 H new ATOM 0 HB3 SER A 68 -16.022 2.022 -15.373 1.00 0.00 H new ATOM 0 HG SER A 68 -13.755 1.592 -15.138 1.00 0.00 H new ATOM 977 N SER A 69 -15.979 5.417 -13.092 1.00 0.00 N ATOM 978 CA SER A 69 -15.743 6.809 -13.457 1.00 0.00 C ATOM 979 C SER A 69 -14.311 7.008 -13.943 1.00 0.00 C ATOM 980 O SER A 69 -14.081 7.438 -15.073 1.00 0.00 O ATOM 981 CB SER A 69 -16.021 7.725 -12.264 1.00 0.00 C ATOM 982 OG SER A 69 -15.651 9.063 -12.551 1.00 0.00 O ATOM 0 H SER A 69 -16.184 5.269 -12.104 1.00 0.00 H new ATOM 0 HA SER A 69 -16.423 7.066 -14.269 1.00 0.00 H new ATOM 0 HB2 SER A 69 -17.080 7.684 -12.009 1.00 0.00 H new ATOM 0 HB3 SER A 69 -15.469 7.371 -11.393 1.00 0.00 H new ATOM 0 HG SER A 69 -15.840 9.629 -11.773 1.00 0.00 H new ATOM 988 N GLY A 70 -13.350 6.693 -13.079 1.00 0.00 N ATOM 989 CA GLY A 70 -11.952 6.844 -13.437 1.00 0.00 C ATOM 990 C GLY A 70 -11.560 5.980 -14.620 1.00 0.00 C ATOM 991 O GLY A 70 -12.362 5.152 -15.048 1.00 0.00 O ATOM 0 H GLY A 70 -13.515 6.336 -12.138 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -11.751 7.889 -13.672 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -11.331 6.585 -12.580 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 9.776 1.267 3.253 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.349 1.299 -4.168 1.00 0.00 ZN