USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 Single : A 4 THR OG1 : rot 29:sc= 0.595 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -11:sc= 1.14 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-3.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0098 K(o=-0.0098,f=-1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -3.08! K(o=-3.1!,f=-0.58) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.18 (180deg=-1.03) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 13:sc= 0.464! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0358 K(o=-0.036,f=-0.58) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 7.226 -4.216 -7.340 1.00 0.00 N ATOM 2 CA THR A 4 6.144 -3.200 -7.464 1.00 0.00 C ATOM 3 C THR A 4 6.622 -1.873 -6.865 1.00 0.00 C ATOM 4 O THR A 4 7.766 -1.496 -7.015 1.00 0.00 O ATOM 5 CB THR A 4 4.899 -3.691 -6.720 1.00 0.00 C ATOM 6 OG1 THR A 4 4.795 -5.100 -6.853 1.00 0.00 O ATOM 7 CG2 THR A 4 3.655 -3.028 -7.312 1.00 0.00 C ATOM 0 HA THR A 4 5.897 -3.050 -8.515 1.00 0.00 H new ATOM 0 HB THR A 4 4.980 -3.431 -5.665 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.689 -5.485 -6.964 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.769 -3.378 -6.782 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.736 -1.946 -7.209 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.572 -3.287 -8.368 1.00 0.00 H new ATOM 17 N ILE A 5 5.762 -1.161 -6.188 1.00 0.00 N ATOM 18 CA ILE A 5 6.186 0.134 -5.591 1.00 0.00 C ATOM 19 C ILE A 5 7.201 -0.128 -4.480 1.00 0.00 C ATOM 20 O ILE A 5 7.508 -1.260 -4.159 1.00 0.00 O ATOM 21 CB ILE A 5 4.976 0.861 -5.015 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.730 0.536 -5.844 1.00 0.00 C ATOM 23 CG2 ILE A 5 5.228 2.368 -5.049 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.919 -0.552 -5.138 1.00 0.00 C ATOM 0 H ILE A 5 4.789 -1.420 -6.024 1.00 0.00 H new ATOM 0 HA ILE A 5 6.641 0.754 -6.363 1.00 0.00 H new ATOM 0 HB ILE A 5 4.818 0.537 -3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.122 1.432 -5.974 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.020 0.201 -6.840 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.364 2.891 -4.638 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.111 2.603 -4.455 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.388 2.687 -6.079 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.032 -0.784 -5.727 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.529 -1.449 -5.031 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.618 -0.199 -4.152 1.00 0.00 H new ATOM 36 N SER A 6 7.730 0.907 -3.893 1.00 0.00 N ATOM 37 CA SER A 6 8.730 0.716 -2.807 1.00 0.00 C ATOM 38 C SER A 6 8.374 1.612 -1.618 1.00 0.00 C ATOM 39 O SER A 6 8.590 2.808 -1.643 1.00 0.00 O ATOM 40 CB SER A 6 10.119 1.083 -3.325 1.00 0.00 C ATOM 41 OG SER A 6 10.251 0.636 -4.668 1.00 0.00 O ATOM 0 H SER A 6 7.513 1.878 -4.118 1.00 0.00 H new ATOM 0 HA SER A 6 8.724 -0.326 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.266 2.162 -3.272 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.886 0.625 -2.700 1.00 0.00 H new ATOM 0 HG SER A 6 11.141 0.871 -5.005 1.00 0.00 H new ATOM 47 N CYS A 7 7.827 1.043 -0.580 1.00 0.00 N ATOM 48 CA CYS A 7 7.453 1.862 0.608 1.00 0.00 C ATOM 49 C CYS A 7 8.017 1.225 1.880 1.00 0.00 C ATOM 50 O CYS A 7 8.318 0.048 1.920 1.00 0.00 O ATOM 51 CB CYS A 7 5.927 1.931 0.717 1.00 0.00 C ATOM 52 SG CYS A 7 5.267 0.275 1.044 1.00 0.00 S ATOM 0 H CYS A 7 7.623 0.047 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 7 7.864 2.865 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.640 2.613 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.504 2.327 -0.206 1.00 0.00 H new ATOM 57 N THR A 8 8.137 1.994 2.926 1.00 0.00 N ATOM 58 CA THR A 8 8.652 1.444 4.210 1.00 0.00 C ATOM 59 C THR A 8 7.643 1.763 5.315 1.00 0.00 C ATOM 60 O THR A 8 7.930 1.651 6.489 1.00 0.00 O ATOM 61 CB THR A 8 10.003 2.082 4.549 1.00 0.00 C ATOM 62 OG1 THR A 8 10.401 1.674 5.851 1.00 0.00 O ATOM 63 CG2 THR A 8 9.880 3.606 4.506 1.00 0.00 C ATOM 0 H THR A 8 7.899 2.986 2.946 1.00 0.00 H new ATOM 0 HA THR A 8 8.786 0.366 4.122 1.00 0.00 H new ATOM 0 HB THR A 8 10.748 1.762 3.821 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.650 1.232 6.299 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.843 4.056 4.748 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.574 3.918 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.135 3.932 5.232 1.00 0.00 H new ATOM 71 N ASN A 9 6.460 2.163 4.934 1.00 0.00 N ATOM 72 CA ASN A 9 5.414 2.496 5.938 1.00 0.00 C ATOM 73 C ASN A 9 4.040 2.274 5.303 1.00 0.00 C ATOM 74 O ASN A 9 3.805 2.639 4.168 1.00 0.00 O ATOM 75 CB ASN A 9 5.559 3.963 6.356 1.00 0.00 C ATOM 76 CG ASN A 9 5.002 4.150 7.768 1.00 0.00 C ATOM 77 OD1 ASN A 9 3.994 3.569 8.117 1.00 0.00 O ATOM 78 ND2 ASN A 9 5.621 4.942 8.600 1.00 0.00 N ATOM 0 H ASN A 9 6.173 2.274 3.961 1.00 0.00 H new ATOM 0 HA ASN A 9 5.522 1.862 6.818 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.608 4.259 6.325 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.026 4.606 5.656 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.258 5.074 9.544 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.467 5.429 8.306 1.00 0.00 H new ATOM 85 N GLU A 10 3.132 1.668 6.015 1.00 0.00 N ATOM 86 CA GLU A 10 1.781 1.416 5.439 1.00 0.00 C ATOM 87 C GLU A 10 1.114 2.744 5.078 1.00 0.00 C ATOM 88 O GLU A 10 0.173 2.787 4.311 1.00 0.00 O ATOM 89 CB GLU A 10 0.919 0.679 6.466 1.00 0.00 C ATOM 90 CG GLU A 10 1.049 1.366 7.828 1.00 0.00 C ATOM 91 CD GLU A 10 -0.106 0.933 8.731 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.166 -0.240 9.061 1.00 0.00 O ATOM 93 OE2 GLU A 10 -0.913 1.782 9.077 1.00 0.00 O ATOM 0 H GLU A 10 3.266 1.336 6.970 1.00 0.00 H new ATOM 0 HA GLU A 10 1.883 0.808 4.540 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.123 0.675 6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.233 -0.362 6.540 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.002 1.106 8.289 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.041 2.449 7.703 1.00 0.00 H new ATOM 100 N LYS A 11 1.586 3.826 5.631 1.00 0.00 N ATOM 101 CA LYS A 11 0.971 5.150 5.331 1.00 0.00 C ATOM 102 C LYS A 11 1.286 5.571 3.893 1.00 0.00 C ATOM 103 O LYS A 11 0.545 6.313 3.279 1.00 0.00 O ATOM 104 CB LYS A 11 1.531 6.195 6.297 1.00 0.00 C ATOM 105 CG LYS A 11 0.839 7.537 6.052 1.00 0.00 C ATOM 106 CD LYS A 11 1.758 8.676 6.493 1.00 0.00 C ATOM 107 CE LYS A 11 2.669 9.076 5.331 1.00 0.00 C ATOM 108 NZ LYS A 11 3.008 10.523 5.443 1.00 0.00 N ATOM 0 H LYS A 11 2.373 3.851 6.279 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.110 5.073 5.448 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.374 5.875 7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.607 6.297 6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.593 7.643 4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.100 7.579 6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.165 9.532 6.815 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.357 8.363 7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.579 8.476 5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.172 8.880 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.627 10.797 4.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.135 11.088 5.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.498 10.696 6.344 1.00 0.00 H new ATOM 122 N GLN A 12 2.385 5.123 3.355 1.00 0.00 N ATOM 123 CA GLN A 12 2.748 5.519 1.965 1.00 0.00 C ATOM 124 C GLN A 12 1.808 4.855 0.953 1.00 0.00 C ATOM 125 O GLN A 12 1.677 5.310 -0.167 1.00 0.00 O ATOM 126 CB GLN A 12 4.189 5.096 1.676 1.00 0.00 C ATOM 127 CG GLN A 12 5.143 6.219 2.087 1.00 0.00 C ATOM 128 CD GLN A 12 6.477 5.620 2.537 1.00 0.00 C ATOM 129 OE1 GLN A 12 7.108 4.888 1.800 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.935 5.900 3.725 1.00 0.00 N ATOM 0 H GLN A 12 3.048 4.500 3.817 1.00 0.00 H new ATOM 0 HA GLN A 12 2.653 6.601 1.872 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.428 4.184 2.222 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.308 4.873 0.616 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.302 6.899 1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.705 6.805 2.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.406 6.514 4.344 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.823 5.505 4.036 1.00 0.00 H new ATOM 139 N CYS A 13 1.154 3.787 1.321 1.00 0.00 N ATOM 140 CA CYS A 13 0.237 3.119 0.350 1.00 0.00 C ATOM 141 C CYS A 13 -1.208 3.552 0.611 1.00 0.00 C ATOM 142 O CYS A 13 -2.120 3.129 -0.072 1.00 0.00 O ATOM 143 CB CYS A 13 0.341 1.599 0.489 1.00 0.00 C ATOM 144 SG CYS A 13 2.051 1.133 0.861 1.00 0.00 S ATOM 0 H CYS A 13 1.213 3.351 2.241 1.00 0.00 H new ATOM 0 HA CYS A 13 0.527 3.411 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.321 1.251 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.015 1.117 -0.433 1.00 0.00 H new ATOM 149 N TYR A 14 -1.432 4.390 1.585 1.00 0.00 N ATOM 150 CA TYR A 14 -2.825 4.839 1.864 1.00 0.00 C ATOM 151 C TYR A 14 -3.419 5.498 0.615 1.00 0.00 C ATOM 152 O TYR A 14 -4.493 5.133 0.180 1.00 0.00 O ATOM 153 CB TYR A 14 -2.830 5.837 3.025 1.00 0.00 C ATOM 154 CG TYR A 14 -3.272 5.135 4.287 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.395 4.273 4.952 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.563 5.344 4.789 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.805 3.619 6.119 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.974 4.690 5.955 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.094 3.828 6.622 1.00 0.00 C ATOM 160 OH TYR A 14 -4.500 3.182 7.772 1.00 0.00 O ATOM 0 H TYR A 14 -0.716 4.781 2.197 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.429 3.973 2.135 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.834 6.260 3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.501 6.667 2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.400 4.112 4.565 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.241 6.010 4.276 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.127 2.953 6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.970 4.850 6.341 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.422 3.439 7.984 1.00 0.00 H new ATOM 170 N PRO A 15 -2.702 6.449 0.072 1.00 0.00 N ATOM 171 CA PRO A 15 -3.139 7.176 -1.130 1.00 0.00 C ATOM 172 C PRO A 15 -2.890 6.325 -2.377 1.00 0.00 C ATOM 173 O PRO A 15 -3.357 6.631 -3.456 1.00 0.00 O ATOM 174 CB PRO A 15 -2.257 8.427 -1.135 1.00 0.00 C ATOM 175 CG PRO A 15 -1.007 8.083 -0.292 1.00 0.00 C ATOM 176 CD PRO A 15 -1.392 6.888 0.601 1.00 0.00 C ATOM 0 HA PRO A 15 -4.202 7.415 -1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.976 8.700 -2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.789 9.279 -0.711 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.164 7.830 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.701 8.936 0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.651 6.091 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.463 7.180 1.649 1.00 0.00 H new ATOM 184 N HIS A 16 -2.158 5.256 -2.232 1.00 0.00 N ATOM 185 CA HIS A 16 -1.879 4.380 -3.403 1.00 0.00 C ATOM 186 C HIS A 16 -3.111 3.525 -3.702 1.00 0.00 C ATOM 187 O HIS A 16 -3.668 3.575 -4.780 1.00 0.00 O ATOM 188 CB HIS A 16 -0.690 3.470 -3.089 1.00 0.00 C ATOM 189 CG HIS A 16 -0.160 2.887 -4.369 1.00 0.00 C ATOM 190 ND1 HIS A 16 0.075 1.530 -4.525 1.00 0.00 N ATOM 191 CD2 HIS A 16 0.179 3.467 -5.563 1.00 0.00 C ATOM 192 CE1 HIS A 16 0.534 1.341 -5.777 1.00 0.00 C ATOM 193 NE2 HIS A 16 0.617 2.492 -6.453 1.00 0.00 N ATOM 0 H HIS A 16 -1.741 4.951 -1.353 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.644 4.996 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.092 4.036 -2.582 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.996 2.673 -2.412 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.116 4.523 -5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.802 0.378 -6.185 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.933 2.626 -7.413 1.00 0.00 H new ATOM 201 N CYS A 17 -3.542 2.740 -2.752 1.00 0.00 N ATOM 202 CA CYS A 17 -4.738 1.883 -2.983 1.00 0.00 C ATOM 203 C CYS A 17 -5.985 2.763 -3.066 1.00 0.00 C ATOM 204 O CYS A 17 -6.902 2.486 -3.813 1.00 0.00 O ATOM 205 CB CYS A 17 -4.883 0.891 -1.829 1.00 0.00 C ATOM 206 SG CYS A 17 -3.450 -0.213 -1.805 1.00 0.00 S ATOM 0 H CYS A 17 -3.118 2.656 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.620 1.335 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.960 1.426 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.800 0.313 -1.944 1.00 0.00 H new ATOM 211 N LYS A 18 -6.029 3.825 -2.308 1.00 0.00 N ATOM 212 CA LYS A 18 -7.220 4.718 -2.356 1.00 0.00 C ATOM 213 C LYS A 18 -7.358 5.296 -3.767 1.00 0.00 C ATOM 214 O LYS A 18 -8.437 5.359 -4.320 1.00 0.00 O ATOM 215 CB LYS A 18 -7.047 5.859 -1.351 1.00 0.00 C ATOM 216 CG LYS A 18 -8.412 6.476 -1.038 1.00 0.00 C ATOM 217 CD LYS A 18 -8.521 6.743 0.464 1.00 0.00 C ATOM 218 CE LYS A 18 -9.835 7.469 0.757 1.00 0.00 C ATOM 219 NZ LYS A 18 -10.750 6.560 1.504 1.00 0.00 N ATOM 0 H LYS A 18 -5.295 4.111 -1.660 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.114 4.149 -2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.587 5.485 -0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.378 6.617 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.538 7.406 -1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.208 5.804 -1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.481 5.804 1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.677 7.346 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.643 8.369 1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.302 7.787 -0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.736 6.850 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.617 5.584 1.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.536 6.611 2.521 1.00 0.00 H new ATOM 233 N LYS A 19 -6.269 5.716 -4.353 1.00 0.00 N ATOM 234 CA LYS A 19 -6.333 6.287 -5.728 1.00 0.00 C ATOM 235 C LYS A 19 -6.397 5.152 -6.750 1.00 0.00 C ATOM 236 O LYS A 19 -6.690 5.362 -7.909 1.00 0.00 O ATOM 237 CB LYS A 19 -5.084 7.133 -5.988 1.00 0.00 C ATOM 238 CG LYS A 19 -5.322 8.559 -5.488 1.00 0.00 C ATOM 239 CD LYS A 19 -5.849 9.420 -6.637 1.00 0.00 C ATOM 240 CE LYS A 19 -4.789 10.452 -7.030 1.00 0.00 C ATOM 241 NZ LYS A 19 -4.780 10.617 -8.511 1.00 0.00 N ATOM 0 H LYS A 19 -5.338 5.688 -3.938 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.222 6.911 -5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.224 6.697 -5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.854 7.143 -7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.038 8.553 -4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.394 8.979 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.095 8.792 -7.493 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.768 9.923 -6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.000 11.407 -6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.807 10.130 -6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.060 11.318 -8.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.559 9.706 -8.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.715 10.943 -8.830 1.00 0.00 H new ATOM 255 N GLU A 20 -6.121 3.949 -6.329 1.00 0.00 N ATOM 256 CA GLU A 20 -6.162 2.800 -7.276 1.00 0.00 C ATOM 257 C GLU A 20 -7.611 2.357 -7.485 1.00 0.00 C ATOM 258 O GLU A 20 -8.153 2.465 -8.567 1.00 0.00 O ATOM 259 CB GLU A 20 -5.353 1.637 -6.697 1.00 0.00 C ATOM 260 CG GLU A 20 -3.921 1.696 -7.231 1.00 0.00 C ATOM 261 CD GLU A 20 -3.851 0.985 -8.583 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.289 -0.152 -8.654 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.362 1.587 -9.524 1.00 0.00 O ATOM 0 H GLU A 20 -5.869 3.712 -5.370 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.736 3.103 -8.232 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.349 1.689 -5.608 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.815 0.688 -6.969 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.604 2.733 -7.337 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.238 1.224 -6.524 1.00 0.00 H new ATOM 270 N THR A 21 -8.242 1.857 -6.459 1.00 0.00 N ATOM 271 CA THR A 21 -9.654 1.403 -6.599 1.00 0.00 C ATOM 272 C THR A 21 -10.527 2.128 -5.572 1.00 0.00 C ATOM 273 O THR A 21 -11.738 2.041 -5.601 1.00 0.00 O ATOM 274 CB THR A 21 -9.729 -0.106 -6.357 1.00 0.00 C ATOM 275 OG1 THR A 21 -11.044 -0.453 -5.946 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.730 -0.499 -5.268 1.00 0.00 C ATOM 0 H THR A 21 -7.840 1.743 -5.528 1.00 0.00 H new ATOM 0 HA THR A 21 -10.011 1.629 -7.604 1.00 0.00 H new ATOM 0 HB THR A 21 -9.485 -0.636 -7.278 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.647 0.302 -6.108 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.784 -1.574 -5.096 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.722 -0.232 -5.586 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.971 0.029 -4.345 1.00 0.00 H new ATOM 284 N GLY A 22 -9.923 2.842 -4.663 1.00 0.00 N ATOM 285 CA GLY A 22 -10.720 3.572 -3.636 1.00 0.00 C ATOM 286 C GLY A 22 -10.653 2.819 -2.307 1.00 0.00 C ATOM 287 O GLY A 22 -11.632 2.706 -1.597 1.00 0.00 O ATOM 0 H GLY A 22 -8.912 2.952 -4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.334 4.584 -3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.756 3.664 -3.962 1.00 0.00 H new ATOM 291 N TYR A 23 -9.505 2.304 -1.963 1.00 0.00 N ATOM 292 CA TYR A 23 -9.378 1.560 -0.678 1.00 0.00 C ATOM 293 C TYR A 23 -8.093 1.997 0.038 1.00 0.00 C ATOM 294 O TYR A 23 -7.006 1.731 -0.437 1.00 0.00 O ATOM 295 CB TYR A 23 -9.317 0.057 -0.961 1.00 0.00 C ATOM 296 CG TYR A 23 -10.710 -0.520 -0.896 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.368 -0.618 0.335 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.344 -0.955 -2.067 1.00 0.00 C ATOM 299 CE1 TYR A 23 -12.659 -1.153 0.397 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.636 -1.489 -2.004 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.294 -1.589 -0.773 1.00 0.00 C ATOM 302 OH TYR A 23 -14.567 -2.116 -0.711 1.00 0.00 O ATOM 0 H TYR A 23 -8.650 2.366 -2.516 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.240 1.775 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.882 -0.122 -1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.673 -0.436 -0.233 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.879 -0.281 1.237 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.836 -0.878 -3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.166 -1.230 1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.126 -1.824 -2.906 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.861 -2.368 -1.611 1.00 0.00 H new ATOM 312 N PRO A 24 -8.250 2.652 1.163 1.00 0.00 N ATOM 313 CA PRO A 24 -7.110 3.132 1.963 1.00 0.00 C ATOM 314 C PRO A 24 -6.473 1.969 2.726 1.00 0.00 C ATOM 315 O PRO A 24 -5.276 1.926 2.929 1.00 0.00 O ATOM 316 CB PRO A 24 -7.743 4.142 2.925 1.00 0.00 C ATOM 317 CG PRO A 24 -9.243 3.776 3.014 1.00 0.00 C ATOM 318 CD PRO A 24 -9.572 2.972 1.743 1.00 0.00 C ATOM 0 HA PRO A 24 -6.315 3.572 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.272 4.092 3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.612 5.161 2.560 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.447 3.188 3.909 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.858 4.673 3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.133 2.068 1.978 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.180 3.554 1.050 1.00 0.00 H new ATOM 326 N ASN A 25 -7.265 1.019 3.144 1.00 0.00 N ATOM 327 CA ASN A 25 -6.703 -0.144 3.886 1.00 0.00 C ATOM 328 C ASN A 25 -5.591 -0.778 3.052 1.00 0.00 C ATOM 329 O ASN A 25 -5.847 -1.480 2.094 1.00 0.00 O ATOM 330 CB ASN A 25 -7.809 -1.175 4.129 1.00 0.00 C ATOM 331 CG ASN A 25 -7.776 -1.626 5.590 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.718 -1.758 6.174 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.898 -1.869 6.209 1.00 0.00 N ATOM 0 H ASN A 25 -8.275 0.998 3.004 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.301 0.188 4.843 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.781 -0.743 3.893 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.673 -2.032 3.470 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.888 -2.170 7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.785 -1.758 5.719 1.00 0.00 H new ATOM 340 N ALA A 26 -4.358 -0.535 3.399 1.00 0.00 N ATOM 341 CA ALA A 26 -3.237 -1.125 2.615 1.00 0.00 C ATOM 342 C ALA A 26 -2.142 -1.609 3.567 1.00 0.00 C ATOM 343 O ALA A 26 -2.140 -1.295 4.741 1.00 0.00 O ATOM 344 CB ALA A 26 -2.663 -0.065 1.673 1.00 0.00 C ATOM 0 H ALA A 26 -4.078 0.045 4.190 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.607 -1.969 2.033 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.843 -0.495 1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.442 0.277 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.294 0.779 2.256 1.00 0.00 H new ATOM 350 N LYS A 27 -1.210 -2.376 3.070 1.00 0.00 N ATOM 351 CA LYS A 27 -0.116 -2.882 3.947 1.00 0.00 C ATOM 352 C LYS A 27 1.235 -2.640 3.271 1.00 0.00 C ATOM 353 O LYS A 27 1.447 -3.011 2.133 1.00 0.00 O ATOM 354 CB LYS A 27 -0.305 -4.383 4.185 1.00 0.00 C ATOM 355 CG LYS A 27 -1.794 -4.687 4.367 1.00 0.00 C ATOM 356 CD LYS A 27 -2.354 -3.834 5.506 1.00 0.00 C ATOM 357 CE LYS A 27 -2.775 -4.742 6.664 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.324 -4.143 7.953 1.00 0.00 N ATOM 0 H LYS A 27 -1.159 -2.674 2.096 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.144 -2.356 4.901 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.092 -4.949 3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.252 -4.695 5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.334 -4.479 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.936 -5.745 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.602 -3.121 5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.208 -3.255 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.858 -4.867 6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.340 -5.734 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.609 -4.759 8.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.289 -4.046 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.759 -3.206 8.071 1.00 0.00 H new ATOM 372 N CYS A 28 2.152 -2.019 3.962 1.00 0.00 N ATOM 373 CA CYS A 28 3.490 -1.754 3.360 1.00 0.00 C ATOM 374 C CYS A 28 4.508 -2.746 3.926 1.00 0.00 C ATOM 375 O CYS A 28 4.863 -2.693 5.087 1.00 0.00 O ATOM 376 CB CYS A 28 3.922 -0.324 3.697 1.00 0.00 C ATOM 377 SG CYS A 28 5.574 -0.014 3.022 1.00 0.00 S ATOM 0 H CYS A 28 2.032 -1.684 4.918 1.00 0.00 H new ATOM 0 HA CYS A 28 3.435 -1.871 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.209 0.389 3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.926 -0.180 4.777 1.00 0.00 H new ATOM 382 N MET A 29 4.978 -3.655 3.114 1.00 0.00 N ATOM 383 CA MET A 29 5.971 -4.653 3.605 1.00 0.00 C ATOM 384 C MET A 29 6.986 -4.949 2.498 1.00 0.00 C ATOM 385 O MET A 29 6.652 -4.976 1.331 1.00 0.00 O ATOM 386 CB MET A 29 5.250 -5.948 3.995 1.00 0.00 C ATOM 387 CG MET A 29 3.997 -6.121 3.132 1.00 0.00 C ATOM 388 SD MET A 29 3.722 -7.881 2.813 1.00 0.00 S ATOM 389 CE MET A 29 2.941 -7.696 1.190 1.00 0.00 C ATOM 0 H MET A 29 4.717 -3.749 2.132 1.00 0.00 H new ATOM 0 HA MET A 29 6.488 -4.250 4.476 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.916 -6.801 3.862 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.976 -5.920 5.050 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.132 -5.693 3.638 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.114 -5.584 2.191 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.682 -8.679 0.797 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.037 -7.095 1.288 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.633 -7.203 0.507 1.00 0.00 H new ATOM 399 N ASN A 30 8.221 -5.171 2.857 1.00 0.00 N ATOM 400 CA ASN A 30 9.256 -5.466 1.825 1.00 0.00 C ATOM 401 C ASN A 30 9.084 -4.510 0.644 1.00 0.00 C ATOM 402 O ASN A 30 8.994 -4.924 -0.494 1.00 0.00 O ATOM 403 CB ASN A 30 9.095 -6.907 1.338 1.00 0.00 C ATOM 404 CG ASN A 30 10.469 -7.491 1.006 1.00 0.00 C ATOM 405 OD1 ASN A 30 11.461 -6.789 1.020 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.570 -8.757 0.703 1.00 0.00 N ATOM 0 H ASN A 30 8.558 -5.161 3.820 1.00 0.00 H new ATOM 0 HA ASN A 30 10.248 -5.337 2.258 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.608 -7.509 2.105 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.454 -6.935 0.457 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.481 -9.156 0.478 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.738 -9.347 0.691 1.00 0.00 H new ATOM 413 N ARG A 31 9.032 -3.232 0.904 1.00 0.00 N ATOM 414 CA ARG A 31 8.862 -2.253 -0.205 1.00 0.00 C ATOM 415 C ARG A 31 7.701 -2.699 -1.098 1.00 0.00 C ATOM 416 O ARG A 31 7.828 -2.775 -2.304 1.00 0.00 O ATOM 417 CB ARG A 31 10.147 -2.193 -1.036 1.00 0.00 C ATOM 418 CG ARG A 31 11.329 -1.841 -0.131 1.00 0.00 C ATOM 419 CD ARG A 31 11.905 -3.119 0.481 1.00 0.00 C ATOM 420 NE ARG A 31 12.060 -4.152 -0.581 1.00 0.00 N ATOM 421 CZ ARG A 31 12.896 -3.958 -1.564 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.155 -3.720 -1.314 1.00 0.00 N ATOM 423 NH2 ARG A 31 12.474 -4.001 -2.798 1.00 0.00 N ATOM 0 H ARG A 31 9.100 -2.824 1.837 1.00 0.00 H new ATOM 0 HA ARG A 31 8.651 -1.267 0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.322 -3.152 -1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.047 -1.448 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.097 -1.322 -0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.006 -1.161 0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.870 -2.911 0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.247 -3.487 1.268 1.00 0.00 H new ATOM 0 HE ARG A 31 11.512 -5.012 -0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.486 -3.686 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.808 -3.568 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.490 -4.186 -2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.128 -3.849 -3.566 1.00 0.00 H new ATOM 437 N LYS A 32 6.572 -3.001 -0.515 1.00 0.00 N ATOM 438 CA LYS A 32 5.411 -3.446 -1.336 1.00 0.00 C ATOM 439 C LYS A 32 4.120 -2.825 -0.794 1.00 0.00 C ATOM 440 O LYS A 32 3.834 -2.888 0.384 1.00 0.00 O ATOM 441 CB LYS A 32 5.305 -4.972 -1.278 1.00 0.00 C ATOM 442 CG LYS A 32 5.137 -5.527 -2.693 1.00 0.00 C ATOM 443 CD LYS A 32 4.930 -7.042 -2.626 1.00 0.00 C ATOM 444 CE LYS A 32 6.040 -7.744 -3.410 1.00 0.00 C ATOM 445 NZ LYS A 32 6.664 -8.791 -2.553 1.00 0.00 N ATOM 0 H LYS A 32 6.404 -2.959 0.490 1.00 0.00 H new ATOM 0 HA LYS A 32 5.556 -3.126 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.198 -5.392 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.457 -5.265 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.285 -5.054 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.017 -5.296 -3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.937 -7.375 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.956 -7.305 -3.039 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.632 -8.194 -4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.792 -7.020 -3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.419 -9.270 -3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.066 -8.349 -1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.943 -9.486 -2.274 1.00 0.00 H new ATOM 459 N CYS A 33 3.337 -2.233 -1.654 1.00 0.00 N ATOM 460 CA CYS A 33 2.057 -1.615 -1.203 1.00 0.00 C ATOM 461 C CYS A 33 0.893 -2.512 -1.638 1.00 0.00 C ATOM 462 O CYS A 33 0.510 -2.528 -2.791 1.00 0.00 O ATOM 463 CB CYS A 33 1.908 -0.233 -1.845 1.00 0.00 C ATOM 464 SG CYS A 33 2.930 0.966 -0.952 1.00 0.00 S ATOM 0 H CYS A 33 3.529 -2.150 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 33 2.055 -1.510 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.208 -0.273 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.863 0.078 -1.825 1.00 0.00 H new ATOM 469 N LYS A 34 0.336 -3.266 -0.729 1.00 0.00 N ATOM 470 CA LYS A 34 -0.794 -4.170 -1.098 1.00 0.00 C ATOM 471 C LYS A 34 -2.129 -3.475 -0.817 1.00 0.00 C ATOM 472 O LYS A 34 -2.222 -2.605 0.026 1.00 0.00 O ATOM 473 CB LYS A 34 -0.706 -5.456 -0.273 1.00 0.00 C ATOM 474 CG LYS A 34 -1.267 -6.627 -1.084 1.00 0.00 C ATOM 475 CD LYS A 34 -0.496 -7.902 -0.738 1.00 0.00 C ATOM 476 CE LYS A 34 -0.672 -8.928 -1.859 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.420 -10.108 -1.339 1.00 0.00 N ATOM 0 H LYS A 34 0.613 -3.296 0.252 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.731 -4.410 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.330 -5.654 0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.265 -5.343 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.327 -6.760 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.185 -6.417 -2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.561 -7.674 -0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.857 -8.313 0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.211 -8.481 -2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.301 -9.239 -2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.540 -10.806 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.888 -10.538 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.354 -9.804 -0.998 1.00 0.00 H new ATOM 491 N CYS A 35 -3.165 -3.856 -1.518 1.00 0.00 N ATOM 492 CA CYS A 35 -4.495 -3.220 -1.296 1.00 0.00 C ATOM 493 C CYS A 35 -5.483 -4.259 -0.758 1.00 0.00 C ATOM 494 O CYS A 35 -5.701 -5.292 -1.359 1.00 0.00 O ATOM 495 CB CYS A 35 -5.020 -2.660 -2.619 1.00 0.00 C ATOM 496 SG CYS A 35 -3.804 -1.512 -3.310 1.00 0.00 S ATOM 0 H CYS A 35 -3.146 -4.581 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.390 -2.412 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.210 -3.472 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.969 -2.149 -2.459 1.00 0.00 H new ATOM 501 N PHE A 36 -6.083 -3.992 0.371 1.00 0.00 N ATOM 502 CA PHE A 36 -7.056 -4.961 0.949 1.00 0.00 C ATOM 503 C PHE A 36 -8.464 -4.646 0.435 1.00 0.00 C ATOM 504 O PHE A 36 -9.451 -5.013 1.042 1.00 0.00 O ATOM 505 CB PHE A 36 -7.037 -4.852 2.475 1.00 0.00 C ATOM 506 CG PHE A 36 -6.167 -5.945 3.048 1.00 0.00 C ATOM 507 CD1 PHE A 36 -4.773 -5.853 2.953 1.00 0.00 C ATOM 508 CD2 PHE A 36 -6.755 -7.051 3.675 1.00 0.00 C ATOM 509 CE1 PHE A 36 -3.967 -6.868 3.485 1.00 0.00 C ATOM 510 CE2 PHE A 36 -5.949 -8.065 4.206 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.555 -7.973 4.111 1.00 0.00 C ATOM 0 H PHE A 36 -5.940 -3.143 0.918 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.779 -5.972 0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.657 -3.875 2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.050 -4.935 2.869 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.319 -5.000 2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.830 -7.121 3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.892 -6.798 3.412 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.402 -8.918 4.689 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.933 -8.755 4.521 1.00 0.00 H new ATOM 521 N GLY A 37 -8.566 -3.968 -0.677 1.00 0.00 N ATOM 522 CA GLY A 37 -9.913 -3.630 -1.224 1.00 0.00 C ATOM 523 C GLY A 37 -10.832 -4.848 -1.115 1.00 0.00 C ATOM 524 O GLY A 37 -12.029 -4.723 -0.942 1.00 0.00 O ATOM 0 H GLY A 37 -7.776 -3.634 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.339 -2.790 -0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.826 -3.319 -2.265 1.00 0.00 H new ATOM 528 N ARG A 38 -10.282 -6.026 -1.211 1.00 0.00 N ATOM 529 CA ARG A 38 -11.122 -7.253 -1.109 1.00 0.00 C ATOM 530 C ARG A 38 -10.246 -8.436 -0.689 1.00 0.00 C ATOM 531 O ARG A 38 -9.077 -8.437 -1.040 1.00 0.00 O ATOM 532 CB ARG A 38 -11.764 -7.549 -2.467 1.00 0.00 C ATOM 533 CG ARG A 38 -13.280 -7.676 -2.298 1.00 0.00 C ATOM 534 CD ARG A 38 -13.985 -6.901 -3.413 1.00 0.00 C ATOM 535 NE ARG A 38 -15.025 -7.765 -4.038 1.00 0.00 N ATOM 536 CZ ARG A 38 -16.225 -7.295 -4.247 1.00 0.00 C ATOM 537 NH1 ARG A 38 -17.034 -7.099 -3.242 1.00 0.00 N ATOM 538 NH2 ARG A 38 -16.616 -7.021 -5.461 1.00 0.00 N ATOM 539 OXT ARG A 38 -10.758 -9.320 -0.023 1.00 0.00 O ATOM 0 H ARG A 38 -9.286 -6.193 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.904 -7.097 -0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.532 -6.751 -3.173 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.355 -8.470 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -13.573 -8.725 -2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.582 -7.289 -1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.442 -5.998 -3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.261 -6.584 -4.164 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.800 -8.724 -4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.729 -7.313 -2.292 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.971 -6.732 -3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.984 -7.174 -6.247 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.554 -6.654 -5.624 1.00 0.00 H new TER 553 ARG A 38