USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 481 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 7 LYS NZ :NH3+ -170:sc= -3.66! (180deg=-4.07) USER MOD Set 1.2: A 61 THR OG1 : rot -94:sc= 0.0877! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.63 F(o=-3.1!,f=-1.6) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.22 F(o=-4.3!,f=-0.22) USER MOD Single : A 24 GLN : amide:sc= -0.0513 X(o=-0.051,f=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -94:sc= 1.23 USER MOD Single : A 33 ASN :FLIP amide:sc= -2.12! C(o=-4.4!,f=-2.1!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -5.3! C(o=-5.3!,f=-6.1!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 148:sc= -1.05 (180deg=-1.62) USER MOD Single : A 40 TYR OH : rot 30:sc= -0.805 USER MOD Single : A 41 GLN : amide:sc= -0.0962 X(o=-0.096,f=-0.096) USER MOD Single : A 42 ASN : amide:sc= -0.683! C(o=-0.68!,f=-11!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 156:sc= -0.176 (180deg=-1.04) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -149:sc= -0.221 (180deg=-1.17!) USER MOD Single : A 54 SER OG : rot 180:sc= -0.101 USER MOD Single : A 55 GLN : amide:sc= -0.251 K(o=-0.25,f=-1.6!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.274 -3.369 0.834 1.00 0.00 N ATOM 2 CA PRO A 1 -13.044 -3.654 1.619 1.00 0.00 C ATOM 3 C PRO A 1 -12.934 -2.645 2.769 1.00 0.00 C ATOM 4 O PRO A 1 -11.871 -2.423 3.315 1.00 0.00 O ATOM 5 CB PRO A 1 -11.834 -3.529 0.669 1.00 0.00 C ATOM 6 CG PRO A 1 -12.326 -2.658 -0.457 1.00 0.00 C ATOM 7 CD PRO A 1 -13.855 -2.824 -0.481 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.866 -2.700 1.326 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.824 -4.219 0.710 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.075 -4.657 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -10.978 -3.080 1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.513 -4.505 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.049 -1.616 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.885 -2.961 -1.407 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.340 -1.866 -0.669 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.153 -3.496 -1.285 1.00 0.00 H new ATOM 17 N GLU A 2 -14.026 -2.036 3.142 1.00 0.00 N ATOM 18 CA GLU A 2 -13.986 -1.045 4.255 1.00 0.00 C ATOM 19 C GLU A 2 -13.422 -1.715 5.511 1.00 0.00 C ATOM 20 O GLU A 2 -12.864 -1.068 6.375 1.00 0.00 O ATOM 21 CB GLU A 2 -15.402 -0.536 4.544 1.00 0.00 C ATOM 22 CG GLU A 2 -15.909 0.296 3.360 1.00 0.00 C ATOM 23 CD GLU A 2 -16.134 -0.612 2.149 1.00 0.00 C ATOM 24 OE1 GLU A 2 -17.112 -1.341 2.153 1.00 0.00 O ATOM 25 OE2 GLU A 2 -15.324 -0.563 1.238 1.00 0.00 O ATOM 0 H GLU A 2 -14.945 -2.182 2.724 1.00 0.00 H new ATOM 0 HA GLU A 2 -13.351 -0.206 3.969 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.071 -1.378 4.721 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -15.403 0.068 5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.839 0.798 3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.186 1.074 3.114 1.00 0.00 H new ATOM 32 N GLU A 3 -13.568 -3.006 5.619 1.00 0.00 N ATOM 33 CA GLU A 3 -13.047 -3.719 6.820 1.00 0.00 C ATOM 34 C GLU A 3 -11.525 -3.571 6.891 1.00 0.00 C ATOM 35 O GLU A 3 -10.975 -3.215 7.913 1.00 0.00 O ATOM 36 CB GLU A 3 -13.413 -5.204 6.726 1.00 0.00 C ATOM 37 CG GLU A 3 -12.884 -5.948 7.958 1.00 0.00 C ATOM 38 CD GLU A 3 -13.464 -7.364 7.992 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.350 -8.053 6.991 1.00 0.00 O ATOM 40 OE2 GLU A 3 -14.010 -7.735 9.017 1.00 0.00 O ATOM 0 H GLU A 3 -14.026 -3.599 4.927 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.491 -3.288 7.717 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.495 -5.318 6.658 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.989 -5.636 5.819 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.795 -5.991 7.930 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.158 -5.410 8.866 1.00 0.00 H new ATOM 47 N VAL A 4 -10.838 -3.849 5.817 1.00 0.00 N ATOM 48 CA VAL A 4 -9.351 -3.731 5.830 1.00 0.00 C ATOM 49 C VAL A 4 -8.951 -2.257 5.816 1.00 0.00 C ATOM 50 O VAL A 4 -8.108 -1.827 6.577 1.00 0.00 O ATOM 51 CB VAL A 4 -8.780 -4.435 4.600 1.00 0.00 C ATOM 52 CG1 VAL A 4 -7.251 -4.318 4.593 1.00 0.00 C ATOM 53 CG2 VAL A 4 -9.181 -5.909 4.647 1.00 0.00 C ATOM 0 H VAL A 4 -11.241 -4.153 4.931 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.955 -4.197 6.732 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.173 -3.970 3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.852 -4.822 3.713 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.967 -3.266 4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.846 -4.782 5.492 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.779 -6.423 3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.782 -6.366 5.553 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -10.268 -5.991 4.648 1.00 0.00 H new ATOM 63 N ILE A 5 -9.549 -1.470 4.965 1.00 0.00 N ATOM 64 CA ILE A 5 -9.187 -0.025 4.926 1.00 0.00 C ATOM 65 C ILE A 5 -9.315 0.551 6.335 1.00 0.00 C ATOM 66 O ILE A 5 -8.683 1.528 6.681 1.00 0.00 O ATOM 67 CB ILE A 5 -10.130 0.720 3.978 1.00 0.00 C ATOM 68 CG1 ILE A 5 -9.996 0.134 2.564 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.760 2.208 3.962 1.00 0.00 C ATOM 70 CD1 ILE A 5 -11.099 0.697 1.663 1.00 0.00 C ATOM 0 H ILE A 5 -10.266 -1.761 4.301 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.164 0.090 4.569 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.160 0.608 4.317 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.017 0.377 2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.065 -0.953 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.429 2.742 3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.855 2.617 4.968 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.732 2.324 3.619 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.000 0.278 0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.074 0.432 2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.010 1.782 1.613 1.00 0.00 H new ATOM 82 N SER A 6 -10.122 -0.062 7.152 1.00 0.00 N ATOM 83 CA SER A 6 -10.291 0.430 8.544 1.00 0.00 C ATOM 84 C SER A 6 -8.993 0.204 9.322 1.00 0.00 C ATOM 85 O SER A 6 -8.616 1.000 10.159 1.00 0.00 O ATOM 86 CB SER A 6 -11.436 -0.324 9.225 1.00 0.00 C ATOM 87 OG SER A 6 -11.747 0.310 10.459 1.00 0.00 O ATOM 0 H SER A 6 -10.674 -0.886 6.914 1.00 0.00 H new ATOM 0 HA SER A 6 -10.526 1.494 8.526 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.313 -0.337 8.578 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.151 -1.362 9.398 1.00 0.00 H new ATOM 0 HG SER A 6 -12.481 -0.169 10.897 1.00 0.00 H new ATOM 93 N LYS A 7 -8.311 -0.883 9.065 1.00 0.00 N ATOM 94 CA LYS A 7 -7.043 -1.154 9.812 1.00 0.00 C ATOM 95 C LYS A 7 -5.947 -0.193 9.334 1.00 0.00 C ATOM 96 O LYS A 7 -5.075 0.189 10.087 1.00 0.00 O ATOM 97 CB LYS A 7 -6.625 -2.636 9.620 1.00 0.00 C ATOM 98 CG LYS A 7 -5.809 -2.856 8.313 1.00 0.00 C ATOM 99 CD LYS A 7 -4.287 -2.773 8.587 1.00 0.00 C ATOM 100 CE LYS A 7 -3.738 -4.159 8.973 1.00 0.00 C ATOM 101 NZ LYS A 7 -4.725 -4.871 9.833 1.00 0.00 N ATOM 0 H LYS A 7 -8.573 -1.589 8.377 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.199 -0.986 10.878 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.030 -2.957 10.475 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.517 -3.263 9.599 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.053 -3.830 7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.090 -2.106 7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.771 -2.403 7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.093 -2.061 9.389 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.536 -4.743 8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.792 -4.051 9.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.287 -5.727 10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.025 -4.246 10.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.553 -5.138 9.263 1.00 0.00 H new ATOM 115 N ILE A 8 -5.986 0.201 8.089 1.00 0.00 N ATOM 116 CA ILE A 8 -4.947 1.138 7.570 1.00 0.00 C ATOM 117 C ILE A 8 -5.158 2.522 8.202 1.00 0.00 C ATOM 118 O ILE A 8 -4.237 3.309 8.306 1.00 0.00 O ATOM 119 CB ILE A 8 -5.060 1.210 6.023 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.367 -0.032 5.365 1.00 0.00 C ATOM 121 CG2 ILE A 8 -4.405 2.504 5.499 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.396 -0.892 4.624 1.00 0.00 C ATOM 0 H ILE A 8 -6.691 -0.085 7.410 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.949 0.786 7.831 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.117 1.210 5.757 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.595 0.300 4.671 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.871 -0.628 6.132 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.491 2.542 4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.908 3.368 5.933 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.352 2.518 5.780 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.897 -1.750 4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.153 -1.241 5.327 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.872 -0.298 3.844 1.00 0.00 H new ATOM 134 N MET A 9 -6.352 2.823 8.630 1.00 0.00 N ATOM 135 CA MET A 9 -6.600 4.153 9.259 1.00 0.00 C ATOM 136 C MET A 9 -5.756 4.272 10.531 1.00 0.00 C ATOM 137 O MET A 9 -5.708 5.310 11.161 1.00 0.00 O ATOM 138 CB MET A 9 -8.088 4.289 9.612 1.00 0.00 C ATOM 139 CG MET A 9 -8.912 4.481 8.334 1.00 0.00 C ATOM 140 SD MET A 9 -10.674 4.317 8.721 1.00 0.00 S ATOM 141 CE MET A 9 -10.966 6.028 9.236 1.00 0.00 C ATOM 0 H MET A 9 -7.165 2.209 8.573 1.00 0.00 H new ATOM 0 HA MET A 9 -6.325 4.944 8.562 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.427 3.400 10.144 1.00 0.00 H new ATOM 0 HB3 MET A 9 -8.236 5.137 10.281 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.713 5.463 7.904 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.622 3.742 7.587 1.00 0.00 H new ATOM 0 HE1 MET A 9 -12.011 6.149 9.522 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.327 6.266 10.086 1.00 0.00 H new ATOM 0 HE3 MET A 9 -10.736 6.701 8.410 1.00 0.00 H new ATOM 151 N GLU A 10 -5.093 3.215 10.914 1.00 0.00 N ATOM 152 CA GLU A 10 -4.258 3.264 12.148 1.00 0.00 C ATOM 153 C GLU A 10 -3.133 4.285 11.969 1.00 0.00 C ATOM 154 O GLU A 10 -2.742 4.962 12.900 1.00 0.00 O ATOM 155 CB GLU A 10 -3.654 1.878 12.404 1.00 0.00 C ATOM 156 CG GLU A 10 -2.703 1.498 11.258 1.00 0.00 C ATOM 157 CD GLU A 10 -2.311 0.024 11.384 1.00 0.00 C ATOM 158 OE1 GLU A 10 -3.183 -0.815 11.231 1.00 0.00 O ATOM 159 OE2 GLU A 10 -1.147 -0.239 11.633 1.00 0.00 O ATOM 0 H GLU A 10 -5.093 2.319 10.426 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.878 3.557 12.995 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.114 1.877 13.351 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.448 1.136 12.489 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.186 1.675 10.297 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.812 2.126 11.288 1.00 0.00 H new ATOM 166 N ASN A 11 -2.603 4.381 10.777 1.00 0.00 N ATOM 167 CA ASN A 11 -1.486 5.334 10.497 1.00 0.00 C ATOM 168 C ASN A 11 -1.975 6.419 9.526 1.00 0.00 C ATOM 169 O ASN A 11 -1.905 6.242 8.326 1.00 0.00 O ATOM 170 CB ASN A 11 -0.341 4.553 9.839 1.00 0.00 C ATOM 171 CG ASN A 11 0.340 3.650 10.874 1.00 0.00 C ATOM 172 OD1 ASN A 11 -0.073 3.663 12.113 1.00 0.00 O flip ATOM 173 ND2 ASN A 11 1.258 2.924 10.549 1.00 0.00 N flip ATOM 0 H ASN A 11 -2.902 3.830 9.972 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.148 5.800 11.422 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.726 3.951 9.016 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.386 5.246 9.414 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.582 2.913 9.582 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.705 2.325 11.243 1.00 0.00 H new ATOM 180 N PRO A 12 -2.461 7.537 10.021 1.00 0.00 N ATOM 181 CA PRO A 12 -2.949 8.641 9.142 1.00 0.00 C ATOM 182 C PRO A 12 -1.976 8.906 7.987 1.00 0.00 C ATOM 183 O PRO A 12 -2.318 9.509 6.990 1.00 0.00 O ATOM 184 CB PRO A 12 -3.031 9.839 10.095 1.00 0.00 C ATOM 185 CG PRO A 12 -3.350 9.227 11.422 1.00 0.00 C ATOM 186 CD PRO A 12 -2.604 7.885 11.450 1.00 0.00 C ATOM 0 HA PRO A 12 -3.902 8.415 8.662 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.091 10.389 10.125 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.803 10.543 9.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.026 9.872 12.239 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.424 9.081 11.538 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.634 7.975 11.940 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.166 7.125 11.993 1.00 0.00 H new ATOM 194 N ASP A 13 -0.767 8.438 8.122 1.00 0.00 N ATOM 195 CA ASP A 13 0.245 8.631 7.047 1.00 0.00 C ATOM 196 C ASP A 13 -0.115 7.739 5.859 1.00 0.00 C ATOM 197 O ASP A 13 -0.048 8.146 4.716 1.00 0.00 O ATOM 198 CB ASP A 13 1.625 8.238 7.580 1.00 0.00 C ATOM 199 CG ASP A 13 2.694 8.588 6.543 1.00 0.00 C ATOM 200 OD1 ASP A 13 2.704 7.961 5.496 1.00 0.00 O ATOM 201 OD2 ASP A 13 3.485 9.478 6.812 1.00 0.00 O ATOM 0 H ASP A 13 -0.434 7.925 8.939 1.00 0.00 H new ATOM 0 HA ASP A 13 0.260 9.674 6.732 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.827 8.760 8.516 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.651 7.170 7.798 1.00 0.00 H new ATOM 206 N VAL A 14 -0.505 6.521 6.127 1.00 0.00 N ATOM 207 CA VAL A 14 -0.883 5.589 5.029 1.00 0.00 C ATOM 208 C VAL A 14 -2.270 5.970 4.531 1.00 0.00 C ATOM 209 O VAL A 14 -2.549 5.938 3.350 1.00 0.00 O ATOM 210 CB VAL A 14 -0.892 4.161 5.581 1.00 0.00 C ATOM 211 CG1 VAL A 14 -1.234 3.164 4.472 1.00 0.00 C ATOM 212 CG2 VAL A 14 0.491 3.830 6.145 1.00 0.00 C ATOM 0 H VAL A 14 -0.578 6.131 7.067 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.173 5.649 4.204 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.644 4.090 6.367 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.237 2.153 4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.219 3.394 4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.490 3.233 3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.489 2.814 6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.236 3.911 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.735 4.529 6.945 1.00 0.00 H new ATOM 222 N ALA A 15 -3.135 6.344 5.424 1.00 0.00 N ATOM 223 CA ALA A 15 -4.500 6.747 5.009 1.00 0.00 C ATOM 224 C ALA A 15 -4.390 7.952 4.074 1.00 0.00 C ATOM 225 O ALA A 15 -5.125 8.083 3.116 1.00 0.00 O ATOM 226 CB ALA A 15 -5.300 7.122 6.252 1.00 0.00 C ATOM 0 H ALA A 15 -2.955 6.388 6.427 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.002 5.930 4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.307 7.421 5.960 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.356 6.264 6.921 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.810 7.950 6.764 1.00 0.00 H new ATOM 232 N MET A 16 -3.456 8.823 4.342 1.00 0.00 N ATOM 233 CA MET A 16 -3.265 10.011 3.467 1.00 0.00 C ATOM 234 C MET A 16 -2.574 9.547 2.190 1.00 0.00 C ATOM 235 O MET A 16 -2.835 10.037 1.110 1.00 0.00 O ATOM 236 CB MET A 16 -2.381 11.036 4.186 1.00 0.00 C ATOM 237 CG MET A 16 -3.196 11.773 5.257 1.00 0.00 C ATOM 238 SD MET A 16 -4.347 12.917 4.456 1.00 0.00 S ATOM 239 CE MET A 16 -4.642 13.982 5.889 1.00 0.00 C ATOM 0 H MET A 16 -2.815 8.761 5.133 1.00 0.00 H new ATOM 0 HA MET A 16 -4.224 10.473 3.233 1.00 0.00 H new ATOM 0 HB2 MET A 16 -1.530 10.535 4.646 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.980 11.750 3.467 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.745 11.057 5.869 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.530 12.319 5.925 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.339 14.774 5.616 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.065 13.391 6.701 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.700 14.423 6.214 1.00 0.00 H new ATOM 249 N ALA A 17 -1.700 8.587 2.313 1.00 0.00 N ATOM 250 CA ALA A 17 -0.994 8.066 1.115 1.00 0.00 C ATOM 251 C ALA A 17 -2.008 7.305 0.271 1.00 0.00 C ATOM 252 O ALA A 17 -1.968 7.319 -0.940 1.00 0.00 O ATOM 253 CB ALA A 17 0.131 7.127 1.553 1.00 0.00 C ATOM 0 H ALA A 17 -1.445 8.141 3.195 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.560 8.882 0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.649 6.745 0.673 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.836 7.672 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.289 6.294 2.117 1.00 0.00 H new ATOM 259 N PHE A 18 -2.934 6.653 0.916 1.00 0.00 N ATOM 260 CA PHE A 18 -3.978 5.900 0.169 1.00 0.00 C ATOM 261 C PHE A 18 -4.644 6.855 -0.833 1.00 0.00 C ATOM 262 O PHE A 18 -5.258 6.437 -1.794 1.00 0.00 O ATOM 263 CB PHE A 18 -5.019 5.369 1.179 1.00 0.00 C ATOM 264 CG PHE A 18 -4.776 3.901 1.489 1.00 0.00 C ATOM 265 CD1 PHE A 18 -3.472 3.434 1.699 1.00 0.00 C ATOM 266 CD2 PHE A 18 -5.857 3.010 1.576 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.249 2.084 1.992 1.00 0.00 C ATOM 268 CE2 PHE A 18 -5.633 1.661 1.869 1.00 0.00 C ATOM 269 CZ PHE A 18 -4.329 1.197 2.076 1.00 0.00 C ATOM 0 H PHE A 18 -3.013 6.609 1.932 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.543 5.059 -0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.969 5.952 2.099 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.023 5.498 0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.638 4.117 1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.864 3.367 1.416 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.243 1.726 2.153 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.466 0.977 1.936 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.156 0.155 2.301 1.00 0.00 H new ATOM 279 N GLN A 19 -4.519 8.139 -0.607 1.00 0.00 N ATOM 280 CA GLN A 19 -5.132 9.139 -1.532 1.00 0.00 C ATOM 281 C GLN A 19 -4.111 9.539 -2.600 1.00 0.00 C ATOM 282 O GLN A 19 -4.166 10.625 -3.143 1.00 0.00 O ATOM 283 CB GLN A 19 -5.542 10.379 -0.735 1.00 0.00 C ATOM 284 CG GLN A 19 -6.565 9.986 0.332 1.00 0.00 C ATOM 285 CD GLN A 19 -6.876 11.197 1.213 1.00 0.00 C ATOM 286 OE1 GLN A 19 -5.989 11.766 1.819 1.00 0.00 O ATOM 287 NE2 GLN A 19 -8.107 11.619 1.311 1.00 0.00 N ATOM 0 H GLN A 19 -4.015 8.539 0.184 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.009 8.703 -2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.667 10.829 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.967 11.129 -1.402 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.478 9.623 -0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.175 9.170 0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.852 11.142 0.803 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.324 12.426 1.896 1.00 0.00 H new ATOM 296 N ASN A 20 -3.186 8.661 -2.913 1.00 0.00 N ATOM 297 CA ASN A 20 -2.156 8.961 -3.956 1.00 0.00 C ATOM 298 C ASN A 20 -2.445 8.065 -5.165 1.00 0.00 C ATOM 299 O ASN A 20 -2.943 6.968 -5.009 1.00 0.00 O ATOM 300 CB ASN A 20 -0.760 8.648 -3.399 1.00 0.00 C ATOM 301 CG ASN A 20 -0.369 9.707 -2.364 1.00 0.00 C ATOM 302 OD1 ASN A 20 -1.263 10.132 -1.514 1.00 0.00 O flip ATOM 303 ND2 ASN A 20 0.761 10.152 -2.330 1.00 0.00 N flip ATOM 0 H ASN A 20 -3.101 7.739 -2.484 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.190 10.012 -4.244 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.754 7.659 -2.942 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.030 8.630 -4.209 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.460 9.820 -2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.011 10.858 -1.637 1.00 0.00 H new ATOM 310 N PRO A 21 -2.160 8.513 -6.361 1.00 0.00 N ATOM 311 CA PRO A 21 -2.430 7.704 -7.582 1.00 0.00 C ATOM 312 C PRO A 21 -1.506 6.484 -7.687 1.00 0.00 C ATOM 313 O PRO A 21 -1.943 5.387 -7.976 1.00 0.00 O ATOM 314 CB PRO A 21 -2.185 8.693 -8.735 1.00 0.00 C ATOM 315 CG PRO A 21 -1.204 9.678 -8.180 1.00 0.00 C ATOM 316 CD PRO A 21 -1.552 9.817 -6.694 1.00 0.00 C ATOM 0 HA PRO A 21 -3.437 7.287 -7.584 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -1.786 8.187 -9.614 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.109 9.183 -9.041 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.180 9.327 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.280 10.637 -8.692 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.666 10.013 -6.090 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.245 10.640 -6.519 1.00 0.00 H new ATOM 324 N ARG A 22 -0.236 6.665 -7.452 1.00 0.00 N ATOM 325 CA ARG A 22 0.705 5.513 -7.539 1.00 0.00 C ATOM 326 C ARG A 22 0.314 4.466 -6.491 1.00 0.00 C ATOM 327 O ARG A 22 0.476 3.280 -6.694 1.00 0.00 O ATOM 328 CB ARG A 22 2.141 5.998 -7.283 1.00 0.00 C ATOM 329 CG ARG A 22 2.404 7.300 -8.056 1.00 0.00 C ATOM 330 CD ARG A 22 2.103 7.105 -9.548 1.00 0.00 C ATOM 331 NE ARG A 22 2.684 8.240 -10.323 1.00 0.00 N ATOM 332 CZ ARG A 22 3.976 8.321 -10.506 1.00 0.00 C ATOM 333 NH1 ARG A 22 4.766 7.405 -10.016 1.00 0.00 N ATOM 334 NH2 ARG A 22 4.476 9.319 -11.182 1.00 0.00 N ATOM 0 H ARG A 22 0.190 7.558 -7.204 1.00 0.00 H new ATOM 0 HA ARG A 22 0.653 5.070 -8.533 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.293 6.162 -6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.852 5.232 -7.592 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.783 8.101 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.442 7.605 -7.925 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.523 6.161 -9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.026 7.053 -9.709 1.00 0.00 H new ATOM 0 HE ARG A 22 2.070 8.956 -10.712 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.376 6.624 -9.489 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.774 7.470 -10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.859 10.034 -11.567 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.484 9.384 -11.326 1.00 0.00 H new ATOM 348 N VAL A 23 -0.204 4.900 -5.374 1.00 0.00 N ATOM 349 CA VAL A 23 -0.614 3.937 -4.311 1.00 0.00 C ATOM 350 C VAL A 23 -1.909 3.246 -4.735 1.00 0.00 C ATOM 351 O VAL A 23 -1.996 2.035 -4.761 1.00 0.00 O ATOM 352 CB VAL A 23 -0.830 4.693 -2.997 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.307 3.724 -1.906 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.495 5.330 -2.571 1.00 0.00 C ATOM 0 H VAL A 23 -0.361 5.883 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 23 0.165 3.188 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.587 5.464 -3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.458 4.270 -0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.246 3.264 -2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.556 2.949 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.354 5.872 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.244 4.551 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.831 6.021 -3.344 1.00 0.00 H new ATOM 364 N GLN A 24 -2.915 4.004 -5.086 1.00 0.00 N ATOM 365 CA GLN A 24 -4.193 3.379 -5.528 1.00 0.00 C ATOM 366 C GLN A 24 -3.887 2.436 -6.689 1.00 0.00 C ATOM 367 O GLN A 24 -4.488 1.391 -6.840 1.00 0.00 O ATOM 368 CB GLN A 24 -5.167 4.467 -5.989 1.00 0.00 C ATOM 369 CG GLN A 24 -6.520 3.835 -6.321 1.00 0.00 C ATOM 370 CD GLN A 24 -7.532 4.935 -6.647 1.00 0.00 C ATOM 371 OE1 GLN A 24 -8.615 4.963 -6.098 1.00 0.00 O ATOM 372 NE2 GLN A 24 -7.222 5.849 -7.525 1.00 0.00 N ATOM 0 H GLN A 24 -2.906 5.024 -5.085 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.647 2.828 -4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.286 5.218 -5.208 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.768 4.979 -6.865 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.418 3.157 -7.169 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.872 3.241 -5.478 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.312 5.826 -7.986 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.889 6.587 -7.750 1.00 0.00 H new ATOM 381 N ALA A 25 -2.931 2.801 -7.500 1.00 0.00 N ATOM 382 CA ALA A 25 -2.543 1.939 -8.648 1.00 0.00 C ATOM 383 C ALA A 25 -1.744 0.751 -8.118 1.00 0.00 C ATOM 384 O ALA A 25 -1.793 -0.336 -8.657 1.00 0.00 O ATOM 385 CB ALA A 25 -1.676 2.750 -9.612 1.00 0.00 C ATOM 0 H ALA A 25 -2.399 3.667 -7.414 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.431 1.584 -9.171 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.388 2.124 -10.456 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.240 3.610 -9.973 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.781 3.095 -9.094 1.00 0.00 H new ATOM 391 N ALA A 26 -1.012 0.950 -7.056 1.00 0.00 N ATOM 392 CA ALA A 26 -0.215 -0.165 -6.479 1.00 0.00 C ATOM 393 C ALA A 26 -1.169 -1.189 -5.863 1.00 0.00 C ATOM 394 O ALA A 26 -1.031 -2.379 -6.063 1.00 0.00 O ATOM 395 CB ALA A 26 0.723 0.384 -5.401 1.00 0.00 C ATOM 0 H ALA A 26 -0.933 1.840 -6.563 1.00 0.00 H new ATOM 0 HA ALA A 26 0.379 -0.641 -7.259 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.308 -0.432 -4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.395 1.120 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.136 0.856 -4.614 1.00 0.00 H new ATOM 401 N LEU A 27 -2.143 -0.732 -5.122 1.00 0.00 N ATOM 402 CA LEU A 27 -3.117 -1.673 -4.498 1.00 0.00 C ATOM 403 C LEU A 27 -4.023 -2.243 -5.586 1.00 0.00 C ATOM 404 O LEU A 27 -4.232 -3.436 -5.671 1.00 0.00 O ATOM 405 CB LEU A 27 -3.971 -0.922 -3.471 1.00 0.00 C ATOM 406 CG LEU A 27 -3.069 -0.254 -2.416 1.00 0.00 C ATOM 407 CD1 LEU A 27 -3.883 0.785 -1.637 1.00 0.00 C ATOM 408 CD2 LEU A 27 -2.520 -1.304 -1.434 1.00 0.00 C ATOM 0 H LEU A 27 -2.306 0.255 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.580 -2.480 -4.000 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.576 -0.167 -3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.661 -1.613 -2.986 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.233 0.228 -2.924 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.247 1.259 -0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.261 1.541 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.721 0.294 -1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.885 -0.815 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.350 -1.798 -0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.936 -2.044 -1.981 1.00 0.00 H new ATOM 420 N MET A 28 -4.556 -1.401 -6.430 1.00 0.00 N ATOM 421 CA MET A 28 -5.436 -1.905 -7.519 1.00 0.00 C ATOM 422 C MET A 28 -4.641 -2.908 -8.355 1.00 0.00 C ATOM 423 O MET A 28 -5.141 -3.944 -8.747 1.00 0.00 O ATOM 424 CB MET A 28 -5.887 -0.731 -8.399 1.00 0.00 C ATOM 425 CG MET A 28 -6.978 -1.193 -9.372 1.00 0.00 C ATOM 426 SD MET A 28 -8.509 -1.511 -8.461 1.00 0.00 S ATOM 427 CE MET A 28 -9.415 -2.304 -9.811 1.00 0.00 C ATOM 0 H MET A 28 -4.420 -0.390 -6.412 1.00 0.00 H new ATOM 0 HA MET A 28 -6.319 -2.388 -7.100 1.00 0.00 H new ATOM 0 HB2 MET A 28 -6.265 0.078 -7.774 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.037 -0.335 -8.954 1.00 0.00 H new ATOM 0 HG2 MET A 28 -7.147 -0.431 -10.133 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.658 -2.096 -9.891 1.00 0.00 H new ATOM 0 HE1 MET A 28 -10.408 -2.589 -9.465 1.00 0.00 H new ATOM 0 HE2 MET A 28 -9.507 -1.609 -10.645 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.876 -3.193 -10.138 1.00 0.00 H new ATOM 437 N GLU A 29 -3.397 -2.609 -8.617 1.00 0.00 N ATOM 438 CA GLU A 29 -2.555 -3.544 -9.412 1.00 0.00 C ATOM 439 C GLU A 29 -2.174 -4.743 -8.541 1.00 0.00 C ATOM 440 O GLU A 29 -1.931 -5.826 -9.035 1.00 0.00 O ATOM 441 CB GLU A 29 -1.289 -2.820 -9.881 1.00 0.00 C ATOM 442 CG GLU A 29 -0.463 -3.749 -10.782 1.00 0.00 C ATOM 443 CD GLU A 29 0.640 -2.945 -11.476 1.00 0.00 C ATOM 444 OE1 GLU A 29 1.711 -2.827 -10.904 1.00 0.00 O ATOM 445 OE2 GLU A 29 0.394 -2.462 -12.569 1.00 0.00 O ATOM 0 H GLU A 29 -2.928 -1.755 -8.313 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.112 -3.890 -10.283 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.557 -1.914 -10.425 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.696 -2.511 -9.020 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.024 -4.551 -10.189 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.107 -4.218 -11.525 1.00 0.00 H new ATOM 452 N CYS A 30 -2.122 -4.565 -7.243 1.00 0.00 N ATOM 453 CA CYS A 30 -1.758 -5.710 -6.354 1.00 0.00 C ATOM 454 C CYS A 30 -2.715 -6.877 -6.607 1.00 0.00 C ATOM 455 O CYS A 30 -2.325 -8.028 -6.588 1.00 0.00 O ATOM 456 CB CYS A 30 -1.856 -5.277 -4.889 1.00 0.00 C ATOM 457 SG CYS A 30 -1.157 -6.569 -3.831 1.00 0.00 S ATOM 0 H CYS A 30 -2.314 -3.685 -6.765 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.737 -6.024 -6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.320 -4.340 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.897 -5.096 -4.621 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.238 -6.202 -2.587 1.00 0.00 H new ATOM 463 N SER A 31 -3.968 -6.589 -6.839 1.00 0.00 N ATOM 464 CA SER A 31 -4.954 -7.671 -7.088 1.00 0.00 C ATOM 465 C SER A 31 -4.437 -8.609 -8.183 1.00 0.00 C ATOM 466 O SER A 31 -4.757 -9.781 -8.211 1.00 0.00 O ATOM 467 CB SER A 31 -6.282 -7.056 -7.530 1.00 0.00 C ATOM 468 OG SER A 31 -6.134 -6.506 -8.832 1.00 0.00 O ATOM 0 H SER A 31 -4.349 -5.643 -6.866 1.00 0.00 H new ATOM 0 HA SER A 31 -5.100 -8.240 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.065 -7.814 -7.530 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.589 -6.281 -6.828 1.00 0.00 H new ATOM 0 HG SER A 31 -5.919 -5.552 -8.762 1.00 0.00 H new ATOM 474 N GLU A 32 -3.641 -8.103 -9.085 1.00 0.00 N ATOM 475 CA GLU A 32 -3.108 -8.968 -10.176 1.00 0.00 C ATOM 476 C GLU A 32 -2.130 -9.986 -9.587 1.00 0.00 C ATOM 477 O GLU A 32 -2.286 -11.178 -9.758 1.00 0.00 O ATOM 478 CB GLU A 32 -2.379 -8.101 -11.204 1.00 0.00 C ATOM 479 CG GLU A 32 -3.372 -7.139 -11.858 1.00 0.00 C ATOM 480 CD GLU A 32 -2.670 -6.357 -12.970 1.00 0.00 C ATOM 481 OE1 GLU A 32 -1.730 -6.887 -13.537 1.00 0.00 O ATOM 482 OE2 GLU A 32 -3.085 -5.240 -13.234 1.00 0.00 O ATOM 0 H GLU A 32 -3.337 -7.130 -9.114 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.933 -9.492 -10.660 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.579 -7.541 -10.720 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.914 -8.731 -11.962 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.216 -7.694 -12.267 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.773 -6.452 -11.113 1.00 0.00 H new ATOM 489 N ASN A 33 -1.125 -9.523 -8.891 1.00 0.00 N ATOM 490 CA ASN A 33 -0.131 -10.459 -8.284 1.00 0.00 C ATOM 491 C ASN A 33 1.020 -9.632 -7.680 1.00 0.00 C ATOM 492 O ASN A 33 1.197 -8.481 -8.024 1.00 0.00 O ATOM 493 CB ASN A 33 0.418 -11.412 -9.377 1.00 0.00 C ATOM 494 CG ASN A 33 -0.238 -12.795 -9.261 1.00 0.00 C ATOM 495 OD1 ASN A 33 -0.252 -13.402 -8.106 1.00 0.00 O flip ATOM 496 ND2 ASN A 33 -0.740 -13.325 -10.232 1.00 0.00 N flip ATOM 0 H ASN A 33 -0.949 -8.534 -8.716 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.604 -11.055 -7.503 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.225 -10.993 -10.364 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.499 -11.506 -9.277 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.729 -12.850 -11.135 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.173 -14.245 -10.144 1.00 0.00 H new ATOM 503 N PRO A 34 1.804 -10.211 -6.796 1.00 0.00 N ATOM 504 CA PRO A 34 2.958 -9.499 -6.164 1.00 0.00 C ATOM 505 C PRO A 34 3.814 -8.739 -7.190 1.00 0.00 C ATOM 506 O PRO A 34 4.687 -7.972 -6.835 1.00 0.00 O ATOM 507 CB PRO A 34 3.768 -10.634 -5.520 1.00 0.00 C ATOM 508 CG PRO A 34 2.755 -11.684 -5.192 1.00 0.00 C ATOM 509 CD PRO A 34 1.682 -11.597 -6.289 1.00 0.00 C ATOM 0 HA PRO A 34 2.628 -8.739 -5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.527 -11.016 -6.203 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.287 -10.291 -4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.212 -12.673 -5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.321 -11.513 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.857 -12.328 -7.078 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.686 -11.791 -5.890 1.00 0.00 H new ATOM 517 N MET A 35 3.577 -8.951 -8.457 1.00 0.00 N ATOM 518 CA MET A 35 4.383 -8.248 -9.493 1.00 0.00 C ATOM 519 C MET A 35 4.123 -6.747 -9.404 1.00 0.00 C ATOM 520 O MET A 35 4.764 -5.954 -10.064 1.00 0.00 O ATOM 521 CB MET A 35 4.008 -8.765 -10.892 1.00 0.00 C ATOM 522 CG MET A 35 2.501 -8.594 -11.154 1.00 0.00 C ATOM 523 SD MET A 35 2.156 -6.888 -11.663 1.00 0.00 S ATOM 524 CE MET A 35 2.431 -7.107 -13.440 1.00 0.00 C ATOM 0 H MET A 35 2.860 -9.581 -8.818 1.00 0.00 H new ATOM 0 HA MET A 35 5.442 -8.442 -9.321 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.577 -8.224 -11.649 1.00 0.00 H new ATOM 0 HB3 MET A 35 4.280 -9.817 -10.980 1.00 0.00 H new ATOM 0 HG2 MET A 35 2.176 -9.287 -11.930 1.00 0.00 H new ATOM 0 HG3 MET A 35 1.936 -8.836 -10.254 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.268 -6.159 -13.953 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.454 -7.441 -13.611 1.00 0.00 H new ATOM 0 HE3 MET A 35 1.736 -7.853 -13.827 1.00 0.00 H new ATOM 534 N ASN A 36 3.182 -6.350 -8.593 1.00 0.00 N ATOM 535 CA ASN A 36 2.879 -4.899 -8.464 1.00 0.00 C ATOM 536 C ASN A 36 4.140 -4.147 -8.048 1.00 0.00 C ATOM 537 O ASN A 36 4.637 -3.295 -8.758 1.00 0.00 O ATOM 538 CB ASN A 36 1.799 -4.679 -7.391 1.00 0.00 C ATOM 539 CG ASN A 36 1.994 -5.683 -6.251 1.00 0.00 C ATOM 540 OD1 ASN A 36 1.525 -6.801 -6.323 1.00 0.00 O ATOM 541 ND2 ASN A 36 2.671 -5.327 -5.194 1.00 0.00 N ATOM 0 H ASN A 36 2.611 -6.967 -8.015 1.00 0.00 H new ATOM 0 HA ASN A 36 2.522 -4.530 -9.425 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.857 -3.661 -7.006 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.808 -4.799 -7.829 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.806 -5.988 -4.429 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.065 -4.388 -5.133 1.00 0.00 H new ATOM 548 N ILE A 37 4.640 -4.443 -6.886 1.00 0.00 N ATOM 549 CA ILE A 37 5.847 -3.735 -6.395 1.00 0.00 C ATOM 550 C ILE A 37 6.999 -3.931 -7.377 1.00 0.00 C ATOM 551 O ILE A 37 7.759 -3.024 -7.635 1.00 0.00 O ATOM 552 CB ILE A 37 6.221 -4.270 -5.000 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.236 -3.324 -4.332 1.00 0.00 C ATOM 554 CG2 ILE A 37 6.826 -5.678 -5.109 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.612 -1.937 -4.093 1.00 0.00 C ATOM 0 H ILE A 37 4.263 -5.148 -6.253 1.00 0.00 H new ATOM 0 HA ILE A 37 5.641 -2.667 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 37 5.317 -4.320 -4.394 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.566 -3.748 -3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.120 -3.227 -4.963 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.085 -6.041 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.100 -6.352 -5.564 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.723 -5.642 -5.727 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.346 -1.284 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.305 -1.507 -5.046 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.743 -2.036 -3.443 1.00 0.00 H new ATOM 567 N MET A 38 7.128 -5.105 -7.929 1.00 0.00 N ATOM 568 CA MET A 38 8.231 -5.364 -8.899 1.00 0.00 C ATOM 569 C MET A 38 8.246 -4.283 -9.987 1.00 0.00 C ATOM 570 O MET A 38 9.169 -4.202 -10.774 1.00 0.00 O ATOM 571 CB MET A 38 8.014 -6.734 -9.545 1.00 0.00 C ATOM 572 CG MET A 38 8.171 -7.836 -8.492 1.00 0.00 C ATOM 573 SD MET A 38 9.915 -7.985 -8.027 1.00 0.00 S ATOM 574 CE MET A 38 9.750 -9.466 -7.001 1.00 0.00 C ATOM 0 H MET A 38 6.515 -5.900 -7.750 1.00 0.00 H new ATOM 0 HA MET A 38 9.185 -5.345 -8.372 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.020 -6.783 -9.990 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.732 -6.884 -10.351 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.568 -7.603 -7.614 1.00 0.00 H new ATOM 0 HG3 MET A 38 7.807 -8.785 -8.886 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.726 -9.743 -6.602 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.066 -9.264 -6.177 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.359 -10.285 -7.605 1.00 0.00 H new ATOM 584 N LYS A 39 7.229 -3.453 -10.038 1.00 0.00 N ATOM 585 CA LYS A 39 7.168 -2.369 -11.073 1.00 0.00 C ATOM 586 C LYS A 39 7.276 -0.999 -10.397 1.00 0.00 C ATOM 587 O LYS A 39 7.744 -0.045 -10.986 1.00 0.00 O ATOM 588 CB LYS A 39 5.830 -2.460 -11.815 1.00 0.00 C ATOM 589 CG LYS A 39 5.766 -3.775 -12.605 1.00 0.00 C ATOM 590 CD LYS A 39 4.333 -4.027 -13.095 1.00 0.00 C ATOM 591 CE LYS A 39 3.840 -2.838 -13.932 1.00 0.00 C ATOM 592 NZ LYS A 39 4.934 -2.370 -14.831 1.00 0.00 N ATOM 0 H LYS A 39 6.432 -3.481 -9.402 1.00 0.00 H new ATOM 0 HA LYS A 39 7.993 -2.491 -11.774 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.005 -2.411 -11.105 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.720 -1.612 -12.491 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.447 -3.731 -13.455 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.094 -4.602 -11.976 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.300 -4.939 -13.691 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.671 -4.180 -12.242 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.971 -3.131 -14.522 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.522 -2.027 -13.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.524 -1.998 -15.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.476 -1.619 -14.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.566 -3.166 -15.052 1.00 0.00 H new ATOM 606 N TYR A 40 6.842 -0.890 -9.165 1.00 0.00 N ATOM 607 CA TYR A 40 6.908 0.413 -8.446 1.00 0.00 C ATOM 608 C TYR A 40 8.185 0.470 -7.607 1.00 0.00 C ATOM 609 O TYR A 40 8.341 1.325 -6.758 1.00 0.00 O ATOM 610 CB TYR A 40 5.686 0.533 -7.532 1.00 0.00 C ATOM 611 CG TYR A 40 4.429 0.317 -8.345 1.00 0.00 C ATOM 612 CD1 TYR A 40 4.086 1.240 -9.338 1.00 0.00 C ATOM 613 CD2 TYR A 40 3.610 -0.799 -8.115 1.00 0.00 C ATOM 614 CE1 TYR A 40 2.931 1.051 -10.104 1.00 0.00 C ATOM 615 CE2 TYR A 40 2.454 -0.987 -8.881 1.00 0.00 C ATOM 616 CZ TYR A 40 2.115 -0.063 -9.876 1.00 0.00 C ATOM 617 OH TYR A 40 0.975 -0.249 -10.632 1.00 0.00 O ATOM 0 H TYR A 40 6.442 -1.657 -8.625 1.00 0.00 H new ATOM 0 HA TYR A 40 6.916 1.234 -9.163 1.00 0.00 H new ATOM 0 HB2 TYR A 40 5.744 -0.202 -6.730 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.664 1.516 -7.062 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.714 2.101 -9.514 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.872 -1.512 -7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.669 1.765 -10.871 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.823 -1.846 -8.704 1.00 0.00 H new ATOM 0 HH TYR A 40 1.106 0.139 -11.522 1.00 0.00 H new ATOM 627 N GLN A 41 9.106 -0.430 -7.838 1.00 0.00 N ATOM 628 CA GLN A 41 10.371 -0.411 -7.050 1.00 0.00 C ATOM 629 C GLN A 41 11.046 0.952 -7.222 1.00 0.00 C ATOM 630 O GLN A 41 11.822 1.383 -6.395 1.00 0.00 O ATOM 631 CB GLN A 41 11.316 -1.513 -7.546 1.00 0.00 C ATOM 632 CG GLN A 41 10.557 -2.835 -7.687 1.00 0.00 C ATOM 633 CD GLN A 41 11.550 -3.979 -7.905 1.00 0.00 C ATOM 634 OE1 GLN A 41 11.998 -4.208 -9.012 1.00 0.00 O ATOM 635 NE2 GLN A 41 11.916 -4.712 -6.890 1.00 0.00 N ATOM 0 H GLN A 41 9.036 -1.172 -8.534 1.00 0.00 H new ATOM 0 HA GLN A 41 10.144 -0.585 -5.998 1.00 0.00 H new ATOM 0 HB2 GLN A 41 11.747 -1.228 -8.506 1.00 0.00 H new ATOM 0 HB3 GLN A 41 12.144 -1.633 -6.848 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.963 -3.022 -6.792 1.00 0.00 H new ATOM 0 HG3 GLN A 41 9.862 -2.779 -8.525 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.541 -4.521 -5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 41 12.578 -5.477 -7.025 1.00 0.00 H new ATOM 644 N ASN A 42 10.749 1.635 -8.296 1.00 0.00 N ATOM 645 CA ASN A 42 11.362 2.975 -8.533 1.00 0.00 C ATOM 646 C ASN A 42 10.495 4.044 -7.866 1.00 0.00 C ATOM 647 O ASN A 42 10.976 5.079 -7.451 1.00 0.00 O ATOM 648 CB ASN A 42 11.431 3.244 -10.038 1.00 0.00 C ATOM 649 CG ASN A 42 10.029 3.138 -10.640 1.00 0.00 C ATOM 650 OD1 ASN A 42 9.123 2.625 -10.014 1.00 0.00 O ATOM 651 ND2 ASN A 42 9.810 3.605 -11.839 1.00 0.00 N ATOM 0 H ASN A 42 10.105 1.321 -9.022 1.00 0.00 H new ATOM 0 HA ASN A 42 12.368 3.000 -8.114 1.00 0.00 H new ATOM 0 HB2 ASN A 42 11.843 4.236 -10.222 1.00 0.00 H new ATOM 0 HB3 ASN A 42 12.099 2.527 -10.516 1.00 0.00 H new ATOM 0 HD21 ASN A 42 8.879 3.539 -12.250 1.00 0.00 H new ATOM 0 HD22 ASN A 42 10.570 4.036 -12.365 1.00 0.00 H new ATOM 658 N ASP A 43 9.216 3.799 -7.760 1.00 0.00 N ATOM 659 CA ASP A 43 8.312 4.796 -7.122 1.00 0.00 C ATOM 660 C ASP A 43 8.557 4.803 -5.605 1.00 0.00 C ATOM 661 O ASP A 43 7.939 4.068 -4.861 1.00 0.00 O ATOM 662 CB ASP A 43 6.855 4.412 -7.425 1.00 0.00 C ATOM 663 CG ASP A 43 5.946 5.633 -7.254 1.00 0.00 C ATOM 664 OD1 ASP A 43 6.101 6.328 -6.264 1.00 0.00 O ATOM 665 OD2 ASP A 43 5.113 5.851 -8.117 1.00 0.00 O ATOM 0 H ASP A 43 8.759 2.949 -8.089 1.00 0.00 H new ATOM 0 HA ASP A 43 8.510 5.793 -7.516 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.775 4.028 -8.442 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.534 3.613 -6.757 1.00 0.00 H new ATOM 670 N LYS A 44 9.469 5.620 -5.148 1.00 0.00 N ATOM 671 CA LYS A 44 9.781 5.673 -3.695 1.00 0.00 C ATOM 672 C LYS A 44 8.497 5.834 -2.871 1.00 0.00 C ATOM 673 O LYS A 44 8.396 5.339 -1.766 1.00 0.00 O ATOM 674 CB LYS A 44 10.720 6.857 -3.424 1.00 0.00 C ATOM 675 CG LYS A 44 11.298 6.754 -2.005 1.00 0.00 C ATOM 676 CD LYS A 44 12.021 8.057 -1.638 1.00 0.00 C ATOM 677 CE LYS A 44 13.217 8.288 -2.575 1.00 0.00 C ATOM 678 NZ LYS A 44 14.147 9.271 -1.952 1.00 0.00 N ATOM 0 H LYS A 44 10.015 6.258 -5.727 1.00 0.00 H new ATOM 0 HA LYS A 44 10.264 4.740 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.528 6.866 -4.155 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.178 7.796 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.498 6.558 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.991 5.915 -1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 44 11.329 8.896 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.364 8.011 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.735 7.347 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.871 8.658 -3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.958 9.430 -2.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.648 10.170 -1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.485 8.900 -1.041 1.00 0.00 H new ATOM 692 N GLU A 45 7.520 6.526 -3.390 1.00 0.00 N ATOM 693 CA GLU A 45 6.256 6.716 -2.622 1.00 0.00 C ATOM 694 C GLU A 45 5.606 5.354 -2.358 1.00 0.00 C ATOM 695 O GLU A 45 5.212 5.046 -1.253 1.00 0.00 O ATOM 696 CB GLU A 45 5.296 7.600 -3.431 1.00 0.00 C ATOM 697 CG GLU A 45 4.111 8.031 -2.556 1.00 0.00 C ATOM 698 CD GLU A 45 4.583 9.038 -1.502 1.00 0.00 C ATOM 699 OE1 GLU A 45 4.569 10.222 -1.795 1.00 0.00 O ATOM 700 OE2 GLU A 45 4.951 8.606 -0.422 1.00 0.00 O ATOM 0 H GLU A 45 7.541 6.967 -4.310 1.00 0.00 H new ATOM 0 HA GLU A 45 6.477 7.198 -1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.824 8.479 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.935 7.055 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.333 8.477 -3.176 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.671 7.161 -2.069 1.00 0.00 H new ATOM 707 N VAL A 46 5.494 4.538 -3.367 1.00 0.00 N ATOM 708 CA VAL A 46 4.870 3.198 -3.184 1.00 0.00 C ATOM 709 C VAL A 46 5.775 2.332 -2.316 1.00 0.00 C ATOM 710 O VAL A 46 5.317 1.499 -1.574 1.00 0.00 O ATOM 711 CB VAL A 46 4.697 2.519 -4.544 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.968 1.183 -4.368 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.882 3.424 -5.473 1.00 0.00 C ATOM 0 H VAL A 46 5.809 4.742 -4.315 1.00 0.00 H new ATOM 0 HA VAL A 46 3.898 3.319 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 46 5.680 2.340 -4.980 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.847 0.704 -5.339 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.550 0.535 -3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.987 1.359 -3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.761 2.937 -6.441 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.901 3.608 -5.034 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.403 4.372 -5.606 1.00 0.00 H new ATOM 723 N MET A 47 7.057 2.520 -2.408 1.00 0.00 N ATOM 724 CA MET A 47 7.986 1.696 -1.586 1.00 0.00 C ATOM 725 C MET A 47 7.735 1.991 -0.116 1.00 0.00 C ATOM 726 O MET A 47 7.592 1.103 0.689 1.00 0.00 O ATOM 727 CB MET A 47 9.436 2.043 -1.929 1.00 0.00 C ATOM 728 CG MET A 47 9.740 1.640 -3.372 1.00 0.00 C ATOM 729 SD MET A 47 11.370 2.274 -3.844 1.00 0.00 S ATOM 730 CE MET A 47 12.361 1.323 -2.662 1.00 0.00 C ATOM 0 H MET A 47 7.504 3.207 -3.015 1.00 0.00 H new ATOM 0 HA MET A 47 7.814 0.640 -1.793 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.604 3.112 -1.798 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.113 1.528 -1.248 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.717 0.555 -3.470 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.976 2.037 -4.041 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.380 1.225 -3.037 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.376 1.839 -1.702 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.924 0.332 -2.535 1.00 0.00 H new ATOM 740 N ASP A 48 7.679 3.236 0.236 1.00 0.00 N ATOM 741 CA ASP A 48 7.439 3.604 1.654 1.00 0.00 C ATOM 742 C ASP A 48 6.070 3.074 2.102 1.00 0.00 C ATOM 743 O ASP A 48 5.871 2.714 3.247 1.00 0.00 O ATOM 744 CB ASP A 48 7.462 5.137 1.758 1.00 0.00 C ATOM 745 CG ASP A 48 8.909 5.634 1.853 1.00 0.00 C ATOM 746 OD1 ASP A 48 9.759 5.050 1.201 1.00 0.00 O ATOM 747 OD2 ASP A 48 9.141 6.589 2.577 1.00 0.00 O ATOM 0 H ASP A 48 7.790 4.024 -0.402 1.00 0.00 H new ATOM 0 HA ASP A 48 8.207 3.170 2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.974 5.576 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.900 5.459 2.635 1.00 0.00 H new ATOM 752 N VAL A 49 5.126 3.042 1.209 1.00 0.00 N ATOM 753 CA VAL A 49 3.761 2.569 1.566 1.00 0.00 C ATOM 754 C VAL A 49 3.722 1.044 1.637 1.00 0.00 C ATOM 755 O VAL A 49 3.314 0.464 2.622 1.00 0.00 O ATOM 756 CB VAL A 49 2.801 3.065 0.481 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.403 2.466 0.687 1.00 0.00 C ATOM 758 CG2 VAL A 49 2.732 4.597 0.543 1.00 0.00 C ATOM 0 H VAL A 49 5.241 3.326 0.236 1.00 0.00 H new ATOM 0 HA VAL A 49 3.474 2.956 2.544 1.00 0.00 H new ATOM 0 HB VAL A 49 3.165 2.751 -0.497 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.733 2.829 -0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.462 1.379 0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.019 2.764 1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.051 4.962 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.371 4.906 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.725 5.013 0.375 1.00 0.00 H new ATOM 768 N PHE A 50 4.126 0.395 0.590 1.00 0.00 N ATOM 769 CA PHE A 50 4.097 -1.089 0.569 1.00 0.00 C ATOM 770 C PHE A 50 5.133 -1.630 1.554 1.00 0.00 C ATOM 771 O PHE A 50 4.994 -2.718 2.078 1.00 0.00 O ATOM 772 CB PHE A 50 4.361 -1.584 -0.872 1.00 0.00 C ATOM 773 CG PHE A 50 3.072 -2.147 -1.429 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.150 -1.292 -2.041 1.00 0.00 C ATOM 775 CD2 PHE A 50 2.785 -3.511 -1.298 1.00 0.00 C ATOM 776 CE1 PHE A 50 0.943 -1.799 -2.530 1.00 0.00 C ATOM 777 CE2 PHE A 50 1.576 -4.018 -1.783 1.00 0.00 C ATOM 778 CZ PHE A 50 0.655 -3.163 -2.400 1.00 0.00 C ATOM 0 H PHE A 50 4.479 0.832 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 50 3.118 -1.456 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.717 -0.764 -1.495 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.140 -2.347 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.371 -0.239 -2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.496 -4.170 -0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.233 -1.140 -3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.352 -5.070 -1.682 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.278 -3.556 -2.776 1.00 0.00 H new ATOM 788 N ASN A 51 6.156 -0.875 1.828 1.00 0.00 N ATOM 789 CA ASN A 51 7.183 -1.342 2.801 1.00 0.00 C ATOM 790 C ASN A 51 6.648 -1.109 4.207 1.00 0.00 C ATOM 791 O ASN A 51 7.005 -1.799 5.138 1.00 0.00 O ATOM 792 CB ASN A 51 8.489 -0.565 2.619 1.00 0.00 C ATOM 793 CG ASN A 51 9.546 -1.118 3.577 1.00 0.00 C ATOM 794 OD1 ASN A 51 9.947 -0.449 4.508 1.00 0.00 O ATOM 795 ND2 ASN A 51 10.016 -2.320 3.386 1.00 0.00 N ATOM 0 H ASN A 51 6.327 0.045 1.422 1.00 0.00 H new ATOM 0 HA ASN A 51 7.387 -2.400 2.636 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.835 -0.650 1.589 1.00 0.00 H new ATOM 0 HB3 ASN A 51 8.325 0.495 2.813 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.721 -2.699 4.019 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.679 -2.881 2.604 1.00 0.00 H new ATOM 802 N LYS A 52 5.770 -0.150 4.372 1.00 0.00 N ATOM 803 CA LYS A 52 5.202 0.099 5.724 1.00 0.00 C ATOM 804 C LYS A 52 4.123 -0.944 5.960 1.00 0.00 C ATOM 805 O LYS A 52 4.070 -1.607 6.975 1.00 0.00 O ATOM 806 CB LYS A 52 4.590 1.503 5.783 1.00 0.00 C ATOM 807 CG LYS A 52 3.867 1.698 7.129 1.00 0.00 C ATOM 808 CD LYS A 52 3.562 3.195 7.368 1.00 0.00 C ATOM 809 CE LYS A 52 4.756 3.884 8.044 1.00 0.00 C ATOM 810 NZ LYS A 52 5.013 3.249 9.368 1.00 0.00 N ATOM 0 H LYS A 52 5.427 0.464 3.633 1.00 0.00 H new ATOM 0 HA LYS A 52 5.978 0.033 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.370 2.255 5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.889 1.640 4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.939 1.126 7.136 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.485 1.313 7.940 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.342 3.684 6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.674 3.297 7.992 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.641 3.804 7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.551 4.947 8.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.401 3.957 10.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.122 2.873 9.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.696 2.473 9.254 1.00 0.00 H new ATOM 824 N ILE A 53 3.273 -1.094 4.995 1.00 0.00 N ATOM 825 CA ILE A 53 2.178 -2.089 5.079 1.00 0.00 C ATOM 826 C ILE A 53 2.772 -3.454 5.448 1.00 0.00 C ATOM 827 O ILE A 53 2.237 -4.180 6.258 1.00 0.00 O ATOM 828 CB ILE A 53 1.494 -2.134 3.683 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.169 -1.361 3.722 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.227 -3.571 3.209 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.405 0.093 4.152 1.00 0.00 C ATOM 0 H ILE A 53 3.291 -0.556 4.129 1.00 0.00 H new ATOM 0 HA ILE A 53 1.445 -1.825 5.841 1.00 0.00 H new ATOM 0 HB ILE A 53 2.182 -1.671 2.976 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.301 -1.384 2.739 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.520 -1.844 4.415 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.749 -3.548 2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.170 -4.112 3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.572 -4.073 3.921 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.546 0.625 4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.853 0.110 5.145 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.076 0.578 3.443 1.00 0.00 H new ATOM 843 N SER A 54 3.860 -3.810 4.831 1.00 0.00 N ATOM 844 CA SER A 54 4.485 -5.137 5.103 1.00 0.00 C ATOM 845 C SER A 54 5.301 -5.105 6.398 1.00 0.00 C ATOM 846 O SER A 54 5.314 -6.057 7.152 1.00 0.00 O ATOM 847 CB SER A 54 5.403 -5.497 3.930 1.00 0.00 C ATOM 848 OG SER A 54 6.678 -4.900 4.128 1.00 0.00 O ATOM 0 H SER A 54 4.349 -3.236 4.144 1.00 0.00 H new ATOM 0 HA SER A 54 3.698 -5.883 5.216 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.504 -6.579 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.968 -5.149 2.993 1.00 0.00 H new ATOM 0 HG SER A 54 7.267 -5.131 3.379 1.00 0.00 H new ATOM 854 N GLN A 55 5.989 -4.029 6.661 1.00 0.00 N ATOM 855 CA GLN A 55 6.805 -3.966 7.909 1.00 0.00 C ATOM 856 C GLN A 55 5.870 -3.990 9.118 1.00 0.00 C ATOM 857 O GLN A 55 6.202 -4.516 10.162 1.00 0.00 O ATOM 858 CB GLN A 55 7.641 -2.674 7.917 1.00 0.00 C ATOM 859 CG GLN A 55 8.885 -2.846 7.028 1.00 0.00 C ATOM 860 CD GLN A 55 9.900 -3.754 7.728 1.00 0.00 C ATOM 861 OE1 GLN A 55 10.005 -3.747 8.938 1.00 0.00 O ATOM 862 NE2 GLN A 55 10.655 -4.541 7.012 1.00 0.00 N ATOM 0 H GLN A 55 6.023 -3.197 6.073 1.00 0.00 H new ATOM 0 HA GLN A 55 7.479 -4.822 7.953 1.00 0.00 H new ATOM 0 HB2 GLN A 55 7.039 -1.840 7.557 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.943 -2.433 8.936 1.00 0.00 H new ATOM 0 HG2 GLN A 55 8.600 -3.276 6.067 1.00 0.00 H new ATOM 0 HG3 GLN A 55 9.334 -1.874 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 55 10.567 -4.547 5.996 1.00 0.00 H new ATOM 0 HE22 GLN A 55 11.334 -5.151 7.468 1.00 0.00 H new ATOM 871 N LEU A 56 4.701 -3.425 8.981 1.00 0.00 N ATOM 872 CA LEU A 56 3.726 -3.406 10.114 1.00 0.00 C ATOM 873 C LEU A 56 2.778 -4.604 9.981 1.00 0.00 C ATOM 874 O LEU A 56 2.283 -5.120 10.964 1.00 0.00 O ATOM 875 CB LEU A 56 2.925 -2.093 10.064 1.00 0.00 C ATOM 876 CG LEU A 56 3.726 -0.948 10.708 1.00 0.00 C ATOM 877 CD1 LEU A 56 5.127 -0.855 10.084 1.00 0.00 C ATOM 878 CD2 LEU A 56 2.981 0.373 10.486 1.00 0.00 C ATOM 0 H LEU A 56 4.376 -2.972 8.127 1.00 0.00 H new ATOM 0 HA LEU A 56 4.254 -3.470 11.066 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.690 -1.843 9.030 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.976 -2.219 10.585 1.00 0.00 H new ATOM 0 HG LEU A 56 3.830 -1.144 11.775 1.00 0.00 H new ATOM 0 HD11 LEU A 56 5.680 -0.040 10.551 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.659 -1.793 10.243 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.037 -0.666 9.014 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.544 1.189 10.940 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.876 0.556 9.417 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.993 0.315 10.943 1.00 0.00 H new ATOM 890 N PHE A 57 2.522 -5.047 8.770 1.00 0.00 N ATOM 891 CA PHE A 57 1.602 -6.214 8.552 1.00 0.00 C ATOM 892 C PHE A 57 2.347 -7.325 7.792 1.00 0.00 C ATOM 893 O PHE A 57 1.939 -7.719 6.717 1.00 0.00 O ATOM 894 CB PHE A 57 0.373 -5.762 7.731 1.00 0.00 C ATOM 895 CG PHE A 57 -0.017 -4.349 8.123 1.00 0.00 C ATOM 896 CD1 PHE A 57 -0.146 -4.015 9.475 1.00 0.00 C ATOM 897 CD2 PHE A 57 -0.250 -3.376 7.138 1.00 0.00 C ATOM 898 CE1 PHE A 57 -0.507 -2.714 9.845 1.00 0.00 C ATOM 899 CE2 PHE A 57 -0.610 -2.076 7.511 1.00 0.00 C ATOM 900 CZ PHE A 57 -0.738 -1.745 8.864 1.00 0.00 C ATOM 0 H PHE A 57 2.914 -4.647 7.917 1.00 0.00 H new ATOM 0 HA PHE A 57 1.271 -6.595 9.518 1.00 0.00 H new ATOM 0 HB2 PHE A 57 0.601 -5.804 6.666 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.462 -6.441 7.905 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.033 -4.762 10.234 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.151 -3.631 6.093 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -0.607 -2.459 10.890 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.789 -1.328 6.753 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.015 -0.741 9.151 1.00 0.00 H new ATOM 910 N PRO A 58 3.420 -7.847 8.341 1.00 0.00 N ATOM 911 CA PRO A 58 4.188 -8.941 7.677 1.00 0.00 C ATOM 912 C PRO A 58 3.250 -10.084 7.270 1.00 0.00 C ATOM 913 O PRO A 58 3.620 -10.990 6.549 1.00 0.00 O ATOM 914 CB PRO A 58 5.216 -9.392 8.743 1.00 0.00 C ATOM 915 CG PRO A 58 4.778 -8.744 10.028 1.00 0.00 C ATOM 916 CD PRO A 58 4.022 -7.475 9.630 1.00 0.00 C ATOM 0 HA PRO A 58 4.677 -8.619 6.758 1.00 0.00 H new ATOM 0 HB2 PRO A 58 5.232 -10.478 8.837 1.00 0.00 H new ATOM 0 HB3 PRO A 58 6.225 -9.081 8.471 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.139 -9.414 10.603 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.636 -8.505 10.656 1.00 0.00 H new ATOM 0 HD2 PRO A 58 3.266 -7.206 10.367 1.00 0.00 H new ATOM 0 HD3 PRO A 58 4.690 -6.619 9.533 1.00 0.00 H new ATOM 924 N GLY A 59 2.026 -10.023 7.725 1.00 0.00 N ATOM 925 CA GLY A 59 1.016 -11.066 7.381 1.00 0.00 C ATOM 926 C GLY A 59 -0.351 -10.388 7.282 1.00 0.00 C ATOM 927 O GLY A 59 -0.823 -10.079 6.207 1.00 0.00 O ATOM 0 H GLY A 59 1.678 -9.280 8.332 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.272 -11.547 6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.000 -11.846 8.142 1.00 0.00 H new ATOM 931 N MET A 60 -0.977 -10.136 8.402 1.00 0.00 N ATOM 932 CA MET A 60 -2.308 -9.459 8.390 1.00 0.00 C ATOM 933 C MET A 60 -2.731 -9.160 9.830 1.00 0.00 C ATOM 934 O MET A 60 -3.447 -9.924 10.447 1.00 0.00 O ATOM 935 CB MET A 60 -3.350 -10.368 7.731 1.00 0.00 C ATOM 936 CG MET A 60 -4.716 -9.674 7.721 1.00 0.00 C ATOM 937 SD MET A 60 -5.855 -10.605 6.666 1.00 0.00 S ATOM 938 CE MET A 60 -7.266 -9.482 6.809 1.00 0.00 C ATOM 0 H MET A 60 -0.622 -10.371 9.329 1.00 0.00 H new ATOM 0 HA MET A 60 -2.237 -8.530 7.824 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.046 -10.605 6.712 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.416 -11.312 8.272 1.00 0.00 H new ATOM 0 HG2 MET A 60 -5.111 -9.610 8.735 1.00 0.00 H new ATOM 0 HG3 MET A 60 -4.615 -8.653 7.354 1.00 0.00 H new ATOM 0 HE1 MET A 60 -8.100 -9.869 6.224 1.00 0.00 H new ATOM 0 HE2 MET A 60 -7.563 -9.402 7.855 1.00 0.00 H new ATOM 0 HE3 MET A 60 -6.987 -8.497 6.435 1.00 0.00 H new ATOM 948 N THR A 61 -2.294 -8.056 10.372 1.00 0.00 N ATOM 949 CA THR A 61 -2.674 -7.713 11.772 1.00 0.00 C ATOM 950 C THR A 61 -4.164 -7.372 11.827 1.00 0.00 C ATOM 951 O THR A 61 -4.544 -6.236 12.030 1.00 0.00 O ATOM 952 CB THR A 61 -1.856 -6.507 12.242 1.00 0.00 C ATOM 953 OG1 THR A 61 -2.017 -5.440 11.319 1.00 0.00 O ATOM 954 CG2 THR A 61 -0.378 -6.892 12.330 1.00 0.00 C ATOM 0 H THR A 61 -1.691 -7.378 9.907 1.00 0.00 H new ATOM 0 HA THR A 61 -2.472 -8.564 12.422 1.00 0.00 H new ATOM 0 HB THR A 61 -2.204 -6.192 13.226 1.00 0.00 H new ATOM 0 HG1 THR A 61 -1.286 -5.459 10.666 1.00 0.00 H new ATOM 0 HG21 THR A 61 0.203 -6.032 12.665 1.00 0.00 H new ATOM 0 HG22 THR A 61 -0.257 -7.710 13.040 1.00 0.00 H new ATOM 0 HG23 THR A 61 -0.025 -7.208 11.348 1.00 0.00 H new ATOM 962 N GLY A 62 -5.013 -8.347 11.647 1.00 0.00 N ATOM 963 CA GLY A 62 -6.478 -8.078 11.688 1.00 0.00 C ATOM 964 C GLY A 62 -6.876 -7.627 13.095 1.00 0.00 C ATOM 965 O GLY A 62 -6.610 -6.483 13.426 1.00 0.00 O ATOM 966 OXT GLY A 62 -7.439 -8.433 13.817 1.00 0.00 O ATOM 0 H GLY A 62 -4.755 -9.318 11.473 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.737 -7.308 10.961 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.031 -8.976 11.413 1.00 0.00 H new TER 970 GLY A 62