USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 277 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.38 X(o=-1.4,f=-1.9!) USER MOD Single : A 14 HIS : no HD1:sc= -0.274 X(o=-0.27,f=-0.41) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0272) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0664 USER MOD Single : A 36 LYS NZ :NH3+ -158:sc= -0.161 (180deg=-0.627) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -8.401 -0.284 9.540 1.00 1.00 N ATOM 31 CA CYS A 3 -7.635 -0.665 8.360 1.00 1.00 C ATOM 32 C CYS A 3 -6.408 0.214 8.187 1.00 1.00 C ATOM 33 O CYS A 3 -6.449 1.411 8.473 1.00 1.00 O ATOM 34 CB CYS A 3 -8.516 -0.592 7.112 1.00 1.00 C ATOM 35 SG CYS A 3 -9.708 -1.961 6.979 1.00 1.00 S ATOM 0 HA CYS A 3 -7.295 -1.691 8.499 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.060 0.353 7.116 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.879 -0.589 6.228 1.00 1.00 H new ATOM 40 N ILE A 4 -5.318 -0.380 7.718 1.00 1.00 N ATOM 41 CA ILE A 4 -4.078 0.353 7.506 1.00 1.00 C ATOM 42 C ILE A 4 -4.201 1.323 6.333 1.00 1.00 C ATOM 43 O ILE A 4 -4.875 1.031 5.345 1.00 1.00 O ATOM 44 CB ILE A 4 -2.895 -0.595 7.251 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.121 -1.394 5.966 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.705 -1.530 8.436 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.456 -0.779 4.752 1.00 1.00 C ATOM 0 H ILE A 4 -5.268 -1.370 7.477 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.889 0.915 8.420 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.989 -0.000 7.131 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.742 -2.407 6.105 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.192 -1.477 5.782 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.864 -2.196 8.243 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.505 -0.944 9.333 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.609 -2.120 8.582 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.656 -1.396 3.876 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -2.852 0.223 4.589 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.380 -0.721 4.917 1.00 1.00 H new ATOM 59 N PRO A 5 -3.548 2.494 6.427 1.00 1.00 N ATOM 60 CA PRO A 5 -3.591 3.504 5.366 1.00 1.00 C ATOM 61 C PRO A 5 -3.156 2.938 4.019 1.00 1.00 C ATOM 62 O PRO A 5 -2.223 2.138 3.942 1.00 1.00 O ATOM 63 CB PRO A 5 -2.597 4.571 5.839 1.00 1.00 C ATOM 64 CG PRO A 5 -2.495 4.384 7.310 1.00 1.00 C ATOM 65 CD PRO A 5 -2.720 2.925 7.567 1.00 1.00 C ATOM 0 HA PRO A 5 -4.600 3.886 5.210 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.627 4.446 5.358 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.948 5.573 5.593 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.516 4.696 7.674 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.237 4.989 7.831 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.779 2.376 7.609 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.229 2.759 8.517 1.00 1.00 H new ATOM 73 N LYS A 6 -3.839 3.355 2.957 1.00 1.00 N ATOM 74 CA LYS A 6 -3.524 2.886 1.618 1.00 1.00 C ATOM 75 C LYS A 6 -2.608 3.864 0.893 1.00 1.00 C ATOM 76 O LYS A 6 -2.656 3.989 -0.324 1.00 1.00 O ATOM 77 CB LYS A 6 -4.807 2.677 0.813 1.00 1.00 C ATOM 78 CG LYS A 6 -5.780 3.834 0.927 1.00 1.00 C ATOM 79 CD LYS A 6 -6.880 3.746 -0.115 1.00 1.00 C ATOM 80 CE LYS A 6 -7.403 5.123 -0.486 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.624 5.043 -1.331 1.00 1.00 N ATOM 0 H LYS A 6 -4.614 4.017 3.001 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.001 1.934 1.711 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.550 2.529 -0.236 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.297 1.764 1.153 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.222 3.841 1.923 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -5.242 4.775 0.810 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.500 3.247 -1.006 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.698 3.135 0.268 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.626 5.683 0.422 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -6.628 5.674 -1.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.949 6.003 -1.563 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.406 4.530 -2.209 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -9.372 4.539 -0.813 1.00 1.00 H new ATOM 95 N TRP A 7 -1.775 4.546 1.659 1.00 1.00 N ATOM 96 CA TRP A 7 -0.835 5.516 1.104 1.00 1.00 C ATOM 97 C TRP A 7 0.436 5.568 1.933 1.00 1.00 C ATOM 98 O TRP A 7 1.100 6.604 2.005 1.00 1.00 O ATOM 99 CB TRP A 7 -1.475 6.904 1.048 1.00 1.00 C ATOM 100 CG TRP A 7 -2.220 7.166 -0.220 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.384 6.578 -0.624 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.855 8.089 -1.252 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.763 7.073 -1.846 1.00 1.00 N ATOM 104 CE2 TRP A 7 -2.841 8.004 -2.255 1.00 1.00 C ATOM 105 CE3 TRP A 7 -0.791 8.977 -1.429 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -2.793 8.773 -3.413 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -0.745 9.740 -2.578 1.00 1.00 C ATOM 108 CH2 TRP A 7 -1.740 9.634 -3.559 1.00 1.00 C ATOM 0 H TRP A 7 -1.727 4.448 2.673 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.579 5.200 0.093 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -2.157 7.015 1.891 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.698 7.659 1.166 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.927 5.832 -0.063 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.595 6.794 -2.366 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -0.018 9.065 -0.680 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -3.559 8.693 -4.170 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 0.072 10.431 -2.724 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -1.674 10.244 -4.448 1.00 1.00 H new ATOM 119 N LYS A 8 0.780 4.447 2.560 1.00 1.00 N ATOM 120 CA LYS A 8 1.977 4.371 3.386 1.00 1.00 C ATOM 121 C LYS A 8 2.954 3.334 2.839 1.00 1.00 C ATOM 122 O LYS A 8 2.578 2.463 2.054 1.00 1.00 O ATOM 123 CB LYS A 8 1.606 4.022 4.830 1.00 1.00 C ATOM 124 CG LYS A 8 1.088 5.209 5.625 1.00 1.00 C ATOM 125 CD LYS A 8 2.124 6.318 5.712 1.00 1.00 C ATOM 126 CE LYS A 8 1.942 7.156 6.966 1.00 1.00 C ATOM 127 NZ LYS A 8 0.790 8.092 6.846 1.00 1.00 N ATOM 0 H LYS A 8 0.246 3.580 2.511 1.00 1.00 H new ATOM 0 HA LYS A 8 2.461 5.347 3.366 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.847 3.240 4.823 1.00 1.00 H new ATOM 0 HB3 LYS A 8 2.482 3.612 5.333 1.00 1.00 H new ATOM 0 HG2 LYS A 8 0.181 5.593 5.158 1.00 1.00 H new ATOM 0 HG3 LYS A 8 0.816 4.884 6.629 1.00 1.00 H new ATOM 0 HD2 LYS A 8 3.124 5.884 5.706 1.00 1.00 H new ATOM 0 HD3 LYS A 8 2.048 6.957 4.832 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.789 6.499 7.822 1.00 1.00 H new ATOM 0 HE3 LYS A 8 2.852 7.724 7.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.700 8.645 7.722 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.948 8.736 6.044 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -0.083 7.549 6.688 1.00 1.00 H new ATOM 141 N GLY A 9 4.210 3.432 3.262 1.00 1.00 N ATOM 142 CA GLY A 9 5.229 2.500 2.808 1.00 1.00 C ATOM 143 C GLY A 9 4.842 1.057 3.052 1.00 1.00 C ATOM 144 O GLY A 9 3.761 0.771 3.564 1.00 1.00 O ATOM 0 H GLY A 9 4.543 4.143 3.914 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.406 2.651 1.743 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.167 2.713 3.321 1.00 1.00 H new ATOM 148 N CYS A 10 5.732 0.140 2.679 1.00 1.00 N ATOM 149 CA CYS A 10 5.477 -1.279 2.859 1.00 1.00 C ATOM 150 C CYS A 10 6.667 -1.987 3.505 1.00 1.00 C ATOM 151 O CYS A 10 6.709 -3.217 3.547 1.00 1.00 O ATOM 152 CB CYS A 10 5.152 -1.931 1.519 1.00 1.00 C ATOM 153 SG CYS A 10 3.997 -3.336 1.639 1.00 1.00 S ATOM 0 H CYS A 10 6.632 0.358 2.252 1.00 1.00 H new ATOM 0 HA CYS A 10 4.622 -1.378 3.528 1.00 1.00 H new ATOM 0 HB2 CYS A 10 4.726 -1.179 0.855 1.00 1.00 H new ATOM 0 HB3 CYS A 10 6.079 -2.274 1.059 1.00 1.00 H new ATOM 158 N VAL A 11 7.630 -1.215 4.006 1.00 1.00 N ATOM 159 CA VAL A 11 8.806 -1.793 4.646 1.00 1.00 C ATOM 160 C VAL A 11 8.482 -2.275 6.058 1.00 1.00 C ATOM 161 O VAL A 11 9.134 -1.882 7.027 1.00 1.00 O ATOM 162 CB VAL A 11 9.969 -0.779 4.706 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.585 0.421 5.551 1.00 1.00 C ATOM 164 CG2 VAL A 11 11.228 -1.439 5.247 1.00 1.00 C ATOM 0 H VAL A 11 7.618 -0.195 3.981 1.00 1.00 H new ATOM 0 HA VAL A 11 9.113 -2.645 4.039 1.00 1.00 H new ATOM 0 HB VAL A 11 10.176 -0.432 3.694 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.416 1.125 5.582 1.00 1.00 H new ATOM 0 HG12 VAL A 11 8.713 0.909 5.116 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.349 0.093 6.563 1.00 1.00 H new ATOM 0 HG21 VAL A 11 12.036 -0.708 5.281 1.00 1.00 H new ATOM 0 HG22 VAL A 11 11.038 -1.817 6.251 1.00 1.00 H new ATOM 0 HG23 VAL A 11 11.514 -2.265 4.596 1.00 1.00 H new ATOM 174 N ASN A 12 7.471 -3.133 6.164 1.00 1.00 N ATOM 175 CA ASN A 12 7.046 -3.683 7.449 1.00 1.00 C ATOM 176 C ASN A 12 5.765 -4.493 7.275 1.00 1.00 C ATOM 177 O ASN A 12 5.578 -5.526 7.916 1.00 1.00 O ATOM 178 CB ASN A 12 6.815 -2.563 8.472 1.00 1.00 C ATOM 179 CG ASN A 12 6.345 -3.090 9.813 1.00 1.00 C ATOM 180 OD1 ASN A 12 6.180 -4.296 9.997 1.00 1.00 O ATOM 181 ND2 ASN A 12 6.123 -2.184 10.760 1.00 1.00 N ATOM 0 H ASN A 12 6.926 -3.465 5.368 1.00 1.00 H new ATOM 0 HA ASN A 12 7.838 -4.334 7.819 1.00 1.00 H new ATOM 0 HB2 ASN A 12 7.741 -2.004 8.609 1.00 1.00 H new ATOM 0 HB3 ASN A 12 6.076 -1.864 8.080 1.00 1.00 H new ATOM 0 HD21 ASN A 12 5.803 -2.479 11.683 1.00 1.00 H new ATOM 0 HD22 ASN A 12 6.273 -1.194 10.564 1.00 1.00 H new ATOM 188 N ARG A 13 4.889 -4.014 6.396 1.00 1.00 N ATOM 189 CA ARG A 13 3.625 -4.688 6.129 1.00 1.00 C ATOM 190 C ARG A 13 3.822 -5.838 5.148 1.00 1.00 C ATOM 191 O ARG A 13 3.409 -6.968 5.409 1.00 1.00 O ATOM 192 CB ARG A 13 2.606 -3.694 5.568 1.00 1.00 C ATOM 193 CG ARG A 13 2.555 -2.384 6.331 1.00 1.00 C ATOM 194 CD ARG A 13 2.200 -2.600 7.789 1.00 1.00 C ATOM 195 NE ARG A 13 1.360 -1.573 8.306 1.00 1.00 N ATOM 196 CZ ARG A 13 1.706 -0.750 9.266 1.00 1.00 C ATOM 197 NH1 ARG A 13 2.967 -0.630 9.666 1.00 1.00 N ATOM 198 NH2 ARG A 13 0.764 -0.050 9.805 1.00 1.00 N ATOM 0 H ARG A 13 5.033 -3.160 5.857 1.00 1.00 H new ATOM 0 HA ARG A 13 3.249 -5.094 7.068 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.847 -3.489 4.525 1.00 1.00 H new ATOM 0 HB3 ARG A 13 1.617 -4.152 5.582 1.00 1.00 H new ATOM 0 HG2 ARG A 13 3.521 -1.884 6.262 1.00 1.00 H new ATOM 0 HG3 ARG A 13 1.820 -1.723 5.871 1.00 1.00 H new ATOM 0 HD2 ARG A 13 1.700 -3.563 7.899 1.00 1.00 H new ATOM 0 HD3 ARG A 13 3.115 -2.647 8.379 1.00 1.00 H new ATOM 0 HE ARG A 13 0.428 -1.471 7.903 1.00 1.00 H new ATOM 0 HH11 ARG A 13 3.698 -1.187 9.223 1.00 1.00 H new ATOM 0 HH12 ARG A 13 3.205 0.019 10.416 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -0.197 -0.152 9.480 1.00 1.00 H new ATOM 0 HH22 ARG A 13 0.981 0.605 10.556 1.00 1.00 H new ATOM 212 N HIS A 14 4.452 -5.541 4.015 1.00 1.00 N ATOM 213 CA HIS A 14 4.706 -6.545 2.989 1.00 1.00 C ATOM 214 C HIS A 14 3.424 -7.293 2.628 1.00 1.00 C ATOM 215 O HIS A 14 3.286 -8.485 2.898 1.00 1.00 O ATOM 216 CB HIS A 14 5.779 -7.523 3.470 1.00 1.00 C ATOM 217 CG HIS A 14 7.092 -7.367 2.766 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.476 -6.198 2.143 1.00 1.00 N ATOM 219 CD2 HIS A 14 8.111 -8.240 2.589 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.675 -6.358 1.614 1.00 1.00 C ATOM 221 NE2 HIS A 14 9.083 -7.586 1.869 1.00 1.00 N ATOM 0 H HIS A 14 4.797 -4.609 3.785 1.00 1.00 H new ATOM 0 HA HIS A 14 5.064 -6.040 2.092 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.931 -7.384 4.540 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.419 -8.542 3.329 1.00 1.00 H new ATOM 0 HD2 HIS A 14 8.153 -9.258 2.946 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.228 -5.610 1.065 1.00 1.00 H new ATOM 0 HE2 HIS A 14 9.975 -7.986 1.579 1.00 1.00 H new ATOM 230 N GLY A 15 2.483 -6.577 2.017 1.00 1.00 N ATOM 231 CA GLY A 15 1.221 -7.182 1.632 1.00 1.00 C ATOM 232 C GLY A 15 0.300 -7.393 2.817 1.00 1.00 C ATOM 233 O GLY A 15 -0.550 -8.280 2.795 1.00 1.00 O ATOM 0 H GLY A 15 2.573 -5.589 1.782 1.00 1.00 H new ATOM 0 HA2 GLY A 15 0.725 -6.547 0.898 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.412 -8.140 1.148 1.00 1.00 H new ATOM 237 N ASP A 16 0.473 -6.581 3.852 1.00 1.00 N ATOM 238 CA ASP A 16 -0.343 -6.682 5.051 1.00 1.00 C ATOM 239 C ASP A 16 -1.420 -5.603 5.069 1.00 1.00 C ATOM 240 O ASP A 16 -1.921 -5.236 6.130 1.00 1.00 O ATOM 241 CB ASP A 16 0.532 -6.555 6.298 1.00 1.00 C ATOM 242 CG ASP A 16 0.840 -7.900 6.928 1.00 1.00 C ATOM 243 OD1 ASP A 16 0.675 -8.929 6.242 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.250 -7.922 8.108 1.00 1.00 O ATOM 0 H ASP A 16 1.175 -5.842 3.883 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.828 -7.658 5.048 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.466 -6.058 6.034 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.029 -5.921 7.028 1.00 1.00 H new ATOM 249 N CYS A 17 -1.771 -5.101 3.889 1.00 1.00 N ATOM 250 CA CYS A 17 -2.797 -4.067 3.784 1.00 1.00 C ATOM 251 C CYS A 17 -4.116 -4.564 4.374 1.00 1.00 C ATOM 252 O CYS A 17 -4.271 -5.757 4.639 1.00 1.00 O ATOM 253 CB CYS A 17 -3.004 -3.640 2.327 1.00 1.00 C ATOM 254 SG CYS A 17 -1.473 -3.547 1.328 1.00 1.00 S ATOM 0 H CYS A 17 -1.365 -5.390 2.999 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.457 -3.200 4.350 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.689 -4.342 1.851 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.489 -2.664 2.315 1.00 1.00 H new ATOM 259 N CYS A 18 -5.066 -3.654 4.581 1.00 1.00 N ATOM 260 CA CYS A 18 -6.361 -4.028 5.146 1.00 1.00 C ATOM 261 C CYS A 18 -7.068 -5.044 4.243 1.00 1.00 C ATOM 262 O CYS A 18 -6.951 -6.253 4.450 1.00 1.00 O ATOM 263 CB CYS A 18 -7.227 -2.782 5.375 1.00 1.00 C ATOM 264 SG CYS A 18 -9.031 -3.085 5.429 1.00 1.00 S ATOM 0 H CYS A 18 -4.965 -2.662 4.368 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.197 -4.502 6.114 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.925 -2.317 6.313 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.019 -2.064 4.582 1.00 1.00 H new ATOM 269 N GLU A 19 -7.788 -4.552 3.241 1.00 1.00 N ATOM 270 CA GLU A 19 -8.498 -5.426 2.313 1.00 1.00 C ATOM 271 C GLU A 19 -7.498 -6.157 1.424 1.00 1.00 C ATOM 272 O GLU A 19 -6.311 -6.226 1.744 1.00 1.00 O ATOM 273 CB GLU A 19 -9.473 -4.608 1.460 1.00 1.00 C ATOM 274 CG GLU A 19 -10.672 -4.085 2.238 1.00 1.00 C ATOM 275 CD GLU A 19 -11.357 -2.928 1.537 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.042 -3.171 0.522 1.00 1.00 O ATOM 277 OE2 GLU A 19 -11.209 -1.779 2.004 1.00 1.00 O ATOM 0 H GLU A 19 -7.896 -3.556 3.050 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.068 -6.162 2.880 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -8.939 -3.765 1.021 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.827 -5.226 0.635 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.388 -4.894 2.383 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.348 -3.765 3.228 1.00 1.00 H new ATOM 284 N GLY A 20 -7.971 -6.695 0.300 1.00 1.00 N ATOM 285 CA GLY A 20 -7.085 -7.394 -0.606 1.00 1.00 C ATOM 286 C GLY A 20 -6.229 -6.446 -1.420 1.00 1.00 C ATOM 287 O GLY A 20 -5.978 -6.688 -2.600 1.00 1.00 O ATOM 0 H GLY A 20 -8.947 -6.657 0.006 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.440 -8.063 -0.036 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.675 -8.016 -1.279 1.00 1.00 H new ATOM 291 N LEU A 21 -5.786 -5.362 -0.791 1.00 1.00 N ATOM 292 CA LEU A 21 -4.966 -4.368 -1.444 1.00 1.00 C ATOM 293 C LEU A 21 -3.573 -4.915 -1.733 1.00 1.00 C ATOM 294 O LEU A 21 -3.093 -5.820 -1.053 1.00 1.00 O ATOM 295 CB LEU A 21 -4.870 -3.138 -0.557 1.00 1.00 C ATOM 296 CG LEU A 21 -6.155 -2.752 0.186 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.875 -2.562 1.668 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.757 -1.486 -0.405 1.00 1.00 C ATOM 0 H LEU A 21 -5.990 -5.155 0.187 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.426 -4.101 -2.395 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.083 -3.304 0.178 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.560 -2.293 -1.171 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.874 -3.562 0.069 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.797 -2.288 2.180 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.489 -3.491 2.087 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.138 -1.770 1.800 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.668 -1.229 0.136 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -6.041 -0.668 -0.319 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.994 -1.652 -1.456 1.00 1.00 H new ATOM 310 N GLU A 22 -2.927 -4.354 -2.749 1.00 1.00 N ATOM 311 CA GLU A 22 -1.589 -4.778 -3.133 1.00 1.00 C ATOM 312 C GLU A 22 -0.569 -3.693 -2.788 1.00 1.00 C ATOM 313 O GLU A 22 -0.888 -2.502 -2.801 1.00 1.00 O ATOM 314 CB GLU A 22 -1.561 -5.107 -4.638 1.00 1.00 C ATOM 315 CG GLU A 22 -0.340 -4.588 -5.382 1.00 1.00 C ATOM 316 CD GLU A 22 0.920 -5.341 -5.029 1.00 1.00 C ATOM 317 OE1 GLU A 22 0.887 -6.149 -4.075 1.00 1.00 O ATOM 318 OE2 GLU A 22 1.949 -5.121 -5.703 1.00 1.00 O ATOM 0 H GLU A 22 -3.311 -3.603 -3.322 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.322 -5.677 -2.577 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -1.611 -6.189 -4.760 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.456 -4.693 -5.103 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -0.515 -4.663 -6.455 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -0.203 -3.531 -5.154 1.00 1.00 H new ATOM 325 N CYS A 23 0.648 -4.107 -2.493 1.00 1.00 N ATOM 326 CA CYS A 23 1.712 -3.168 -2.158 1.00 1.00 C ATOM 327 C CYS A 23 2.591 -2.899 -3.375 1.00 1.00 C ATOM 328 O CYS A 23 3.476 -3.690 -3.701 1.00 1.00 O ATOM 329 CB CYS A 23 2.556 -3.707 -1.001 1.00 1.00 C ATOM 330 SG CYS A 23 2.402 -2.745 0.533 1.00 1.00 S ATOM 0 H CYS A 23 0.929 -5.087 -2.477 1.00 1.00 H new ATOM 0 HA CYS A 23 1.256 -2.228 -1.847 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.266 -4.739 -0.802 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.603 -3.723 -1.305 1.00 1.00 H new ATOM 335 N TRP A 24 2.330 -1.783 -4.046 1.00 1.00 N ATOM 336 CA TRP A 24 3.092 -1.412 -5.235 1.00 1.00 C ATOM 337 C TRP A 24 4.461 -0.855 -4.859 1.00 1.00 C ATOM 338 O TRP A 24 4.578 -0.013 -3.969 1.00 1.00 O ATOM 339 CB TRP A 24 2.318 -0.383 -6.063 1.00 1.00 C ATOM 340 CG TRP A 24 1.143 -0.969 -6.790 1.00 1.00 C ATOM 341 CD1 TRP A 24 0.827 -2.292 -6.907 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.132 -0.249 -7.504 1.00 1.00 C ATOM 343 NE1 TRP A 24 -0.316 -2.439 -7.641 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.760 -1.200 -8.021 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.096 1.099 -7.751 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.876 -0.836 -8.772 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.204 1.459 -8.499 1.00 1.00 C ATOM 348 CH2 TRP A 24 -2.081 0.490 -9.001 1.00 1.00 C ATOM 0 H TRP A 24 1.599 -1.120 -3.789 1.00 1.00 H new ATOM 0 HA TRP A 24 3.241 -2.312 -5.832 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.969 0.414 -5.406 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.994 0.073 -6.787 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.398 -3.104 -6.481 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.765 -3.326 -7.869 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.578 1.851 -7.367 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.555 -1.581 -9.159 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.395 2.503 -8.698 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.937 0.801 -9.581 1.00 1.00 H new ATOM 359 N LYS A 25 5.494 -1.332 -5.547 1.00 1.00 N ATOM 360 CA LYS A 25 6.856 -0.885 -5.288 1.00 1.00 C ATOM 361 C LYS A 25 7.157 0.396 -6.049 1.00 1.00 C ATOM 362 O LYS A 25 6.419 0.786 -6.951 1.00 1.00 O ATOM 363 CB LYS A 25 7.857 -1.971 -5.687 1.00 1.00 C ATOM 364 CG LYS A 25 7.616 -2.542 -7.076 1.00 1.00 C ATOM 365 CD LYS A 25 8.921 -2.764 -7.822 1.00 1.00 C ATOM 366 CE LYS A 25 8.906 -4.071 -8.598 1.00 1.00 C ATOM 367 NZ LYS A 25 7.813 -4.104 -9.608 1.00 1.00 N ATOM 0 H LYS A 25 5.412 -2.028 -6.288 1.00 1.00 H new ATOM 0 HA LYS A 25 6.950 -0.687 -4.220 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.865 -1.558 -5.643 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.812 -2.780 -4.958 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.078 -3.486 -6.994 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.982 -1.862 -7.645 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.094 -1.935 -8.508 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.749 -2.770 -7.114 1.00 1.00 H new ATOM 0 HE2 LYS A 25 9.865 -4.208 -9.097 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.785 -4.903 -7.905 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 7.888 -4.974 -10.173 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 6.893 -4.084 -9.124 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 7.893 -3.277 -10.234 1.00 1.00 H new ATOM 381 N ARG A 26 8.248 1.054 -5.673 1.00 1.00 N ATOM 382 CA ARG A 26 8.654 2.294 -6.313 1.00 1.00 C ATOM 383 C ARG A 26 10.173 2.381 -6.404 1.00 1.00 C ATOM 384 O ARG A 26 10.889 1.858 -5.550 1.00 1.00 O ATOM 385 CB ARG A 26 8.105 3.496 -5.538 1.00 1.00 C ATOM 386 CG ARG A 26 6.932 4.178 -6.226 1.00 1.00 C ATOM 387 CD ARG A 26 7.216 5.648 -6.490 1.00 1.00 C ATOM 388 NE ARG A 26 8.040 5.843 -7.680 1.00 1.00 N ATOM 389 CZ ARG A 26 8.724 6.956 -7.936 1.00 1.00 C ATOM 390 NH1 ARG A 26 8.686 7.976 -7.087 1.00 1.00 N ATOM 391 NH2 ARG A 26 9.447 7.049 -9.043 1.00 1.00 N ATOM 0 H ARG A 26 8.868 0.745 -4.924 1.00 1.00 H new ATOM 0 HA ARG A 26 8.245 2.307 -7.323 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.793 3.167 -4.547 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.905 4.223 -5.396 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.718 3.673 -7.168 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.041 4.085 -5.605 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.274 6.183 -6.610 1.00 1.00 H new ATOM 0 HD3 ARG A 26 7.720 6.080 -5.626 1.00 1.00 H new ATOM 0 HE ARG A 26 8.095 5.081 -8.355 1.00 1.00 H new ATOM 0 HH11 ARG A 26 8.131 7.909 -6.234 1.00 1.00 H new ATOM 0 HH12 ARG A 26 9.212 8.827 -7.288 1.00 1.00 H new ATOM 0 HH21 ARG A 26 9.479 6.268 -9.698 1.00 1.00 H new ATOM 0 HH22 ARG A 26 9.971 7.902 -9.240 1.00 1.00 H new ATOM 405 N ARG A 27 10.656 3.043 -7.446 1.00 1.00 N ATOM 406 CA ARG A 27 12.091 3.200 -7.654 1.00 1.00 C ATOM 407 C ARG A 27 12.752 3.848 -6.440 1.00 1.00 C ATOM 408 O ARG A 27 13.700 3.306 -5.872 1.00 1.00 O ATOM 409 CB ARG A 27 12.356 4.039 -8.905 1.00 1.00 C ATOM 410 CG ARG A 27 12.514 3.211 -10.170 1.00 1.00 C ATOM 411 CD ARG A 27 13.124 4.027 -11.298 1.00 1.00 C ATOM 412 NE ARG A 27 13.197 3.266 -12.543 1.00 1.00 N ATOM 413 CZ ARG A 27 13.370 3.821 -13.740 1.00 1.00 C ATOM 414 NH1 ARG A 27 13.489 5.138 -13.859 1.00 1.00 N ATOM 415 NH2 ARG A 27 13.424 3.057 -14.821 1.00 1.00 N ATOM 0 H ARG A 27 10.076 3.481 -8.162 1.00 1.00 H new ATOM 0 HA ARG A 27 12.524 2.209 -7.791 1.00 1.00 H new ATOM 0 HB2 ARG A 27 11.535 4.743 -9.041 1.00 1.00 H new ATOM 0 HB3 ARG A 27 13.259 4.629 -8.752 1.00 1.00 H new ATOM 0 HG2 ARG A 27 13.144 2.346 -9.963 1.00 1.00 H new ATOM 0 HG3 ARG A 27 11.541 2.830 -10.480 1.00 1.00 H new ATOM 0 HD2 ARG A 27 12.530 4.927 -11.457 1.00 1.00 H new ATOM 0 HD3 ARG A 27 14.124 4.351 -11.012 1.00 1.00 H new ATOM 0 HE ARG A 27 13.110 2.251 -12.492 1.00 1.00 H new ATOM 0 HH11 ARG A 27 13.448 5.731 -13.030 1.00 1.00 H new ATOM 0 HH12 ARG A 27 13.621 5.557 -14.779 1.00 1.00 H new ATOM 0 HH21 ARG A 27 13.333 2.045 -14.735 1.00 1.00 H new ATOM 0 HH22 ARG A 27 13.557 3.481 -15.739 1.00 1.00 H new ATOM 429 N ARG A 28 12.240 5.009 -6.043 1.00 1.00 N ATOM 430 CA ARG A 28 12.779 5.726 -4.896 1.00 1.00 C ATOM 431 C ARG A 28 12.451 4.990 -3.599 1.00 1.00 C ATOM 432 O ARG A 28 13.284 4.258 -3.061 1.00 1.00 O ATOM 433 CB ARG A 28 12.219 7.149 -4.850 1.00 1.00 C ATOM 434 CG ARG A 28 12.957 8.126 -5.749 1.00 1.00 C ATOM 435 CD ARG A 28 12.087 9.322 -6.109 1.00 1.00 C ATOM 436 NE ARG A 28 12.662 10.580 -5.637 1.00 1.00 N ATOM 437 CZ ARG A 28 13.603 11.257 -6.293 1.00 1.00 C ATOM 438 NH1 ARG A 28 14.083 10.801 -7.444 1.00 1.00 N ATOM 439 NH2 ARG A 28 14.066 12.395 -5.795 1.00 1.00 N ATOM 0 H ARG A 28 11.454 5.472 -6.499 1.00 1.00 H new ATOM 0 HA ARG A 28 13.863 5.776 -5.001 1.00 1.00 H new ATOM 0 HB2 ARG A 28 11.168 7.126 -5.139 1.00 1.00 H new ATOM 0 HB3 ARG A 28 12.259 7.513 -3.823 1.00 1.00 H new ATOM 0 HG2 ARG A 28 13.861 8.471 -5.248 1.00 1.00 H new ATOM 0 HG3 ARG A 28 13.272 7.617 -6.660 1.00 1.00 H new ATOM 0 HD2 ARG A 28 11.960 9.365 -7.191 1.00 1.00 H new ATOM 0 HD3 ARG A 28 11.095 9.192 -5.676 1.00 1.00 H new ATOM 0 HE ARG A 28 12.323 10.962 -4.754 1.00 1.00 H new ATOM 0 HH11 ARG A 28 13.731 9.926 -7.832 1.00 1.00 H new ATOM 0 HH12 ARG A 28 14.804 11.326 -7.940 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.702 12.751 -4.911 1.00 1.00 H new ATOM 0 HH22 ARG A 28 14.787 12.915 -6.296 1.00 1.00 H new ATOM 453 N SER A 29 11.232 5.181 -3.104 1.00 1.00 N ATOM 454 CA SER A 29 10.797 4.531 -1.875 1.00 1.00 C ATOM 455 C SER A 29 10.616 3.031 -2.091 1.00 1.00 C ATOM 456 O SER A 29 10.521 2.566 -3.226 1.00 1.00 O ATOM 457 CB SER A 29 9.488 5.148 -1.380 1.00 1.00 C ATOM 458 OG SER A 29 8.693 5.598 -2.464 1.00 1.00 O ATOM 0 H SER A 29 10.529 5.781 -3.536 1.00 1.00 H new ATOM 0 HA SER A 29 11.568 4.683 -1.120 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.933 4.412 -0.799 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.705 5.983 -0.713 1.00 1.00 H new ATOM 0 HG SER A 29 7.861 5.986 -2.121 1.00 1.00 H new ATOM 464 N PHE A 30 10.565 2.280 -0.997 1.00 1.00 N ATOM 465 CA PHE A 30 10.395 0.831 -1.072 1.00 1.00 C ATOM 466 C PHE A 30 9.114 0.477 -1.825 1.00 1.00 C ATOM 467 O PHE A 30 9.154 0.137 -3.006 1.00 1.00 O ATOM 468 CB PHE A 30 10.379 0.192 0.325 1.00 1.00 C ATOM 469 CG PHE A 30 10.564 1.162 1.456 1.00 1.00 C ATOM 470 CD1 PHE A 30 9.494 1.899 1.937 1.00 1.00 C ATOM 471 CD2 PHE A 30 11.809 1.337 2.039 1.00 1.00 C ATOM 472 CE1 PHE A 30 9.663 2.791 2.977 1.00 1.00 C ATOM 473 CE2 PHE A 30 11.985 2.229 3.078 1.00 1.00 C ATOM 474 CZ PHE A 30 10.909 2.958 3.548 1.00 1.00 C ATOM 0 H PHE A 30 10.639 2.648 -0.049 1.00 1.00 H new ATOM 0 HA PHE A 30 11.249 0.430 -1.617 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.431 -0.329 0.461 1.00 1.00 H new ATOM 0 HB3 PHE A 30 11.166 -0.560 0.376 1.00 1.00 H new ATOM 0 HD1 PHE A 30 8.517 1.774 1.494 1.00 1.00 H new ATOM 0 HD2 PHE A 30 12.652 0.768 1.676 1.00 1.00 H new ATOM 0 HE1 PHE A 30 8.820 3.358 3.344 1.00 1.00 H new ATOM 0 HE2 PHE A 30 12.961 2.357 3.522 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.043 3.657 4.360 1.00 1.00 H new ATOM 484 N GLU A 31 7.978 0.558 -1.135 1.00 1.00 N ATOM 485 CA GLU A 31 6.689 0.244 -1.744 1.00 1.00 C ATOM 486 C GLU A 31 5.558 0.971 -1.021 1.00 1.00 C ATOM 487 O GLU A 31 5.802 1.867 -0.217 1.00 1.00 O ATOM 488 CB GLU A 31 6.434 -1.259 -1.718 1.00 1.00 C ATOM 489 CG GLU A 31 7.662 -2.095 -2.040 1.00 1.00 C ATOM 490 CD GLU A 31 7.355 -3.580 -2.085 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.171 -3.939 -2.256 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.300 -4.386 -1.951 1.00 1.00 O ATOM 0 H GLU A 31 7.925 0.838 -0.156 1.00 1.00 H new ATOM 0 HA GLU A 31 6.718 0.580 -2.780 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.064 -1.538 -0.731 1.00 1.00 H new ATOM 0 HB3 GLU A 31 5.646 -1.497 -2.433 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.070 -1.782 -3.001 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.432 -1.908 -1.291 1.00 1.00 H new ATOM 499 N VAL A 32 4.321 0.580 -1.317 1.00 1.00 N ATOM 500 CA VAL A 32 3.155 1.196 -0.695 1.00 1.00 C ATOM 501 C VAL A 32 1.884 0.415 -1.020 1.00 1.00 C ATOM 502 O VAL A 32 1.718 -0.071 -2.138 1.00 1.00 O ATOM 503 CB VAL A 32 2.979 2.657 -1.153 1.00 1.00 C ATOM 504 CG1 VAL A 32 2.850 2.731 -2.667 1.00 1.00 C ATOM 505 CG2 VAL A 32 1.778 3.303 -0.474 1.00 1.00 C ATOM 0 H VAL A 32 4.102 -0.160 -1.984 1.00 1.00 H new ATOM 0 HA VAL A 32 3.324 1.180 0.382 1.00 1.00 H new ATOM 0 HB VAL A 32 3.868 3.214 -0.857 1.00 1.00 H new ATOM 0 HG11 VAL A 32 2.727 3.770 -2.971 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.748 2.322 -3.129 1.00 1.00 H new ATOM 0 HG13 VAL A 32 1.982 2.154 -2.987 1.00 1.00 H new ATOM 0 HG21 VAL A 32 1.678 4.333 -0.816 1.00 1.00 H new ATOM 0 HG22 VAL A 32 0.875 2.747 -0.726 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.921 3.291 0.607 1.00 1.00 H new ATOM 515 N CYS A 33 0.988 0.312 -0.048 1.00 1.00 N ATOM 516 CA CYS A 33 -0.262 -0.395 -0.234 1.00 1.00 C ATOM 517 C CYS A 33 -1.149 0.337 -1.234 1.00 1.00 C ATOM 518 O CYS A 33 -0.964 1.528 -1.477 1.00 1.00 O ATOM 519 CB CYS A 33 -0.999 -0.546 1.092 1.00 1.00 C ATOM 520 SG CYS A 33 -0.459 -1.967 2.101 1.00 1.00 S ATOM 0 H CYS A 33 1.109 0.714 0.882 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.031 -1.386 -0.624 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.866 0.367 1.673 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.066 -0.644 0.891 1.00 1.00 H new ATOM 525 N VAL A 34 -2.113 -0.367 -1.807 1.00 1.00 N ATOM 526 CA VAL A 34 -3.027 0.223 -2.774 1.00 1.00 C ATOM 527 C VAL A 34 -4.141 -0.745 -3.157 1.00 1.00 C ATOM 528 O VAL A 34 -3.894 -1.934 -3.361 1.00 1.00 O ATOM 529 CB VAL A 34 -2.279 0.670 -4.048 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.577 -0.502 -4.707 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.232 1.346 -5.023 1.00 1.00 C ATOM 0 H VAL A 34 -2.284 -1.355 -1.618 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.471 1.096 -2.295 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.519 1.395 -3.755 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.058 -0.159 -5.602 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.856 -0.932 -4.012 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.312 -1.259 -4.981 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.684 1.653 -5.914 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.020 0.648 -5.305 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.676 2.222 -4.550 1.00 1.00 H new ATOM 541 N PRO A 35 -5.389 -0.256 -3.254 1.00 1.00 N ATOM 542 CA PRO A 35 -6.545 -1.085 -3.608 1.00 1.00 C ATOM 543 C PRO A 35 -6.386 -1.754 -4.970 1.00 1.00 C ATOM 544 O PRO A 35 -5.875 -1.151 -5.914 1.00 1.00 O ATOM 545 CB PRO A 35 -7.702 -0.078 -3.638 1.00 1.00 C ATOM 546 CG PRO A 35 -7.048 1.233 -3.817 1.00 1.00 C ATOM 547 CD PRO A 35 -5.790 1.134 -3.024 1.00 1.00 C ATOM 0 HA PRO A 35 -6.690 -1.906 -2.905 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.393 -0.291 -4.454 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.280 -0.110 -2.714 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.840 1.432 -4.868 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.681 2.045 -3.458 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.034 1.839 -3.370 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.958 1.340 -1.967 1.00 1.00 H new ATOM 555 N LYS A 36 -6.829 -3.003 -5.064 1.00 1.00 N ATOM 556 CA LYS A 36 -6.736 -3.753 -6.311 1.00 1.00 C ATOM 557 C LYS A 36 -7.514 -3.055 -7.424 1.00 1.00 C ATOM 558 O LYS A 36 -6.928 -2.377 -8.268 1.00 1.00 O ATOM 559 CB LYS A 36 -7.266 -5.178 -6.115 1.00 1.00 C ATOM 560 CG LYS A 36 -6.247 -6.126 -5.506 1.00 1.00 C ATOM 561 CD LYS A 36 -5.411 -6.808 -6.576 1.00 1.00 C ATOM 562 CE LYS A 36 -6.217 -7.850 -7.333 1.00 1.00 C ATOM 563 NZ LYS A 36 -6.779 -8.888 -6.424 1.00 1.00 N ATOM 0 H LYS A 36 -7.255 -3.517 -4.293 1.00 1.00 H new ATOM 0 HA LYS A 36 -5.686 -3.801 -6.601 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -8.147 -5.144 -5.474 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.587 -5.573 -7.079 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -5.594 -5.574 -4.830 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -6.761 -6.880 -4.909 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -5.033 -6.061 -7.274 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -4.544 -7.281 -6.115 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -7.029 -7.360 -7.870 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -5.583 -8.327 -8.080 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -6.988 -9.749 -6.968 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -6.087 -9.108 -5.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -7.654 -8.532 -5.989 1.00 1.00 H new ATOM 577 N THR A 37 -8.832 -3.223 -7.417 1.00 1.00 N ATOM 578 CA THR A 37 -9.689 -2.609 -8.425 1.00 1.00 C ATOM 579 C THR A 37 -9.754 -1.093 -8.232 1.00 1.00 C ATOM 580 O THR A 37 -10.375 -0.609 -7.287 1.00 1.00 O ATOM 581 CB THR A 37 -11.100 -3.199 -8.347 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.061 -4.607 -8.506 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.042 -2.643 -9.391 1.00 1.00 C ATOM 0 H THR A 37 -9.331 -3.780 -6.723 1.00 1.00 H new ATOM 0 HA THR A 37 -9.264 -2.818 -9.407 1.00 1.00 H new ATOM 0 HB THR A 37 -11.476 -2.922 -7.362 1.00 1.00 H new ATOM 0 HG1 THR A 37 -11.971 -4.968 -8.452 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.023 -3.104 -9.278 1.00 1.00 H new ATOM 0 HG22 THR A 37 -12.131 -1.564 -9.263 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.652 -2.859 -10.385 1.00 1.00 H new