USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 505 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 18 THR OG1 : rot -157:sc= -1.55 USER MOD Set 1.2: A 21 MET CE :methyl -125:sc= -3.74! (180deg=-8.28!) USER MOD Set 2.1: A 14 ASN : amide:sc= -3.43! C(o=-4!,f=-12!) USER MOD Set 2.2: A 61 LYS NZ :NH3+ -134:sc= -0.585! (180deg=-4.21!) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.0227 F(o=-0.67,f=-0.023) USER MOD Single : A 4 SER OG : rot -90:sc= -0.272 USER MOD Single : A 9 GLN : amide:sc= -3.42! C(o=-3.4!,f=-4!) USER MOD Single : A 15 THR OG1 : rot -70:sc= -2.33 USER MOD Single : A 22 MET CE :methyl -125:sc= -2.98! (180deg=-3.9) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.491 USER MOD Single : A 24 THR OG1 : rot 161:sc= 1.02 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0142 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 42 SER OG : rot 92:sc= -0.143 USER MOD Single : A 43 MET CE :methyl -141:sc= -5.47 (180deg=-12.1!) USER MOD Single : A 44 GLN : amide:sc= -0.0273 X(o=-0.027,f=0) USER MOD Single : A 46 ASN :FLIP amide:sc= -5.19! C(o=-9.9!,f=-5.2!) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.704 F(o=-1.8,f=-0.7) USER MOD Single : A 51 MET CE :methyl 172:sc= -3! (180deg=-3.32!) USER MOD Single : A 53 THR OG1 : rot 99:sc= 0.594 USER MOD Single : A 54 THR OG1 : rot -21:sc= -3.69! USER MOD Single : A 56 MET CE :methyl -170:sc= -6.18! (180deg=-6.5!) USER MOD Single : A 59 MET CE :methyl 164:sc= -5.84! (180deg=-6.08!) USER MOD Single : A 63 TYR OH : rot 156:sc= 0.673 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN A 2 -1.213 -0.908 -5.629 1.00 14.50 N ATOM 33 CA GLN A 2 -1.818 -0.067 -6.648 1.00 50.04 C ATOM 34 C GLN A 2 -3.317 -0.354 -6.753 1.00 31.41 C ATOM 35 O GLN A 2 -3.717 -1.436 -7.182 1.00 10.31 O ATOM 36 CB GLN A 2 -1.127 -0.261 -8.000 1.00 11.14 C ATOM 37 CG GLN A 2 -1.950 0.359 -9.130 1.00 54.15 C ATOM 38 CD GLN A 2 -2.053 1.877 -8.966 1.00 25.22 C ATOM 39 OE1 GLN A 2 -3.291 2.317 -8.764 1.00 4.31 O flip ATOM 40 NE2 GLN A 2 -1.072 2.600 -9.019 1.00 32.25 N flip ATOM 0 HA GLN A 2 -1.687 0.975 -6.356 1.00 50.04 H new ATOM 0 HB2 GLN A 2 -0.137 0.194 -7.975 1.00 11.14 H new ATOM 0 HB3 GLN A 2 -0.985 -1.325 -8.190 1.00 11.14 H new ATOM 0 HG2 GLN A 2 -1.491 0.124 -10.090 1.00 54.15 H new ATOM 0 HG3 GLN A 2 -2.949 -0.078 -9.139 1.00 54.15 H new ATOM 0 HE21 GLN A 2 -0.149 2.196 -9.177 1.00 32.25 H new ATOM 0 HE22 GLN A 2 -1.175 3.608 -8.905 1.00 32.25 H new ATOM 49 N GLU A 3 -4.106 0.632 -6.354 1.00 3.55 N ATOM 50 CA GLU A 3 -5.552 0.499 -6.397 1.00 10.11 C ATOM 51 C GLU A 3 -6.083 0.919 -7.769 1.00 1.10 C ATOM 52 O GLU A 3 -5.974 2.083 -8.151 1.00 1.21 O ATOM 53 CB GLU A 3 -6.211 1.313 -5.281 1.00 73.44 C ATOM 54 CG GLU A 3 -6.669 0.405 -4.138 1.00 22.02 C ATOM 55 CD GLU A 3 -7.779 1.069 -3.321 1.00 53.33 C ATOM 56 OE1 GLU A 3 -8.146 2.222 -3.596 1.00 22.34 O ATOM 57 OE2 GLU A 3 -8.267 0.344 -2.372 1.00 64.03 O ATOM 0 H GLU A 3 -3.771 1.528 -5.999 1.00 3.55 H new ATOM 0 HA GLU A 3 -5.806 -0.549 -6.236 1.00 10.11 H new ATOM 0 HB2 GLU A 3 -5.507 2.054 -4.902 1.00 73.44 H new ATOM 0 HB3 GLU A 3 -7.065 1.860 -5.680 1.00 73.44 H new ATOM 0 HG2 GLU A 3 -7.027 -0.542 -4.542 1.00 22.02 H new ATOM 0 HG3 GLU A 3 -5.823 0.176 -3.490 1.00 22.02 H new ATOM 65 N SER A 4 -6.646 -0.052 -8.473 1.00 31.03 N ATOM 66 CA SER A 4 -7.194 0.202 -9.794 1.00 52.41 C ATOM 67 C SER A 4 -8.719 0.303 -9.718 1.00 31.52 C ATOM 68 O SER A 4 -9.341 -0.300 -8.845 1.00 34.24 O ATOM 69 CB SER A 4 -6.783 -0.892 -10.781 1.00 1.00 C ATOM 70 OG SER A 4 -5.377 -1.127 -10.763 1.00 14.43 O ATOM 0 H SER A 4 -6.734 -1.016 -8.153 1.00 31.03 H new ATOM 0 HA SER A 4 -6.791 1.149 -10.155 1.00 52.41 H new ATOM 0 HB2 SER A 4 -7.308 -1.816 -10.538 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.090 -0.606 -11.787 1.00 1.00 H new ATOM 0 HG SER A 4 -4.940 -0.545 -11.419 1.00 14.43 H new ATOM 76 N VAL A 5 -9.277 1.068 -10.644 1.00 1.41 N ATOM 77 CA VAL A 5 -10.717 1.255 -10.693 1.00 10.24 C ATOM 78 C VAL A 5 -11.394 -0.095 -10.937 1.00 12.20 C ATOM 79 O VAL A 5 -10.968 -0.860 -11.801 1.00 0.31 O ATOM 80 CB VAL A 5 -11.073 2.303 -11.749 1.00 74.23 C ATOM 81 CG1 VAL A 5 -12.589 2.407 -11.928 1.00 52.42 C ATOM 82 CG2 VAL A 5 -10.467 3.663 -11.399 1.00 13.21 C ATOM 0 H VAL A 5 -8.758 1.566 -11.367 1.00 1.41 H new ATOM 0 HA VAL A 5 -11.086 1.636 -9.740 1.00 10.24 H new ATOM 0 HB VAL A 5 -10.645 1.981 -12.698 1.00 74.23 H new ATOM 0 HG11 VAL A 5 -12.815 3.159 -12.684 1.00 52.42 H new ATOM 0 HG12 VAL A 5 -12.985 1.442 -12.246 1.00 52.42 H new ATOM 0 HG13 VAL A 5 -13.048 2.694 -10.982 1.00 52.42 H new ATOM 0 HG21 VAL A 5 -10.736 4.389 -12.166 1.00 13.21 H new ATOM 0 HG22 VAL A 5 -10.851 3.995 -10.434 1.00 13.21 H new ATOM 0 HG23 VAL A 5 -9.382 3.575 -11.347 1.00 13.21 H new ATOM 92 N VAL A 6 -12.438 -0.346 -10.161 1.00 21.44 N ATOM 93 CA VAL A 6 -13.178 -1.591 -10.282 1.00 11.11 C ATOM 94 C VAL A 6 -14.675 -1.284 -10.356 1.00 11.41 C ATOM 95 O VAL A 6 -15.212 -0.583 -9.499 1.00 22.10 O ATOM 96 CB VAL A 6 -12.817 -2.529 -9.129 1.00 23.33 C ATOM 97 CG1 VAL A 6 -13.552 -3.865 -9.258 1.00 11.35 C ATOM 98 CG2 VAL A 6 -11.304 -2.742 -9.049 1.00 3.15 C ATOM 0 H VAL A 6 -12.789 0.291 -9.446 1.00 21.44 H new ATOM 0 HA VAL A 6 -12.906 -2.109 -11.202 1.00 11.11 H new ATOM 0 HB VAL A 6 -13.139 -2.058 -8.201 1.00 23.33 H new ATOM 0 HG11 VAL A 6 -13.277 -4.513 -8.426 1.00 11.35 H new ATOM 0 HG12 VAL A 6 -14.628 -3.691 -9.243 1.00 11.35 H new ATOM 0 HG13 VAL A 6 -13.275 -4.344 -10.197 1.00 11.35 H new ATOM 0 HG21 VAL A 6 -11.074 -3.413 -8.221 1.00 3.15 H new ATOM 0 HG22 VAL A 6 -10.949 -3.181 -9.981 1.00 3.15 H new ATOM 0 HG23 VAL A 6 -10.810 -1.784 -8.888 1.00 3.15 H new ATOM 108 N ALA A 7 -15.307 -1.823 -11.388 1.00 10.20 N ATOM 109 CA ALA A 7 -16.732 -1.615 -11.585 1.00 64.10 C ATOM 110 C ALA A 7 -17.478 -1.977 -10.299 1.00 40.53 C ATOM 111 O ALA A 7 -17.634 -3.154 -9.978 1.00 54.51 O ATOM 112 CB ALA A 7 -17.206 -2.437 -12.785 1.00 53.43 C ATOM 0 H ALA A 7 -14.859 -2.404 -12.097 1.00 10.20 H new ATOM 0 HA ALA A 7 -16.941 -0.568 -11.804 1.00 64.10 H new ATOM 0 HB1 ALA A 7 -18.275 -2.281 -12.933 1.00 53.43 H new ATOM 0 HB2 ALA A 7 -16.666 -2.122 -13.678 1.00 53.43 H new ATOM 0 HB3 ALA A 7 -17.015 -3.494 -12.600 1.00 53.43 H new ATOM 118 N ALA A 8 -17.919 -0.942 -9.598 1.00 61.43 N ATOM 119 CA ALA A 8 -18.645 -1.136 -8.355 1.00 31.23 C ATOM 120 C ALA A 8 -19.956 -1.870 -8.644 1.00 13.32 C ATOM 121 O ALA A 8 -20.499 -2.545 -7.771 1.00 72.41 O ATOM 122 CB ALA A 8 -18.871 0.218 -7.679 1.00 72.20 C ATOM 0 H ALA A 8 -17.787 0.033 -9.868 1.00 61.43 H new ATOM 0 HA ALA A 8 -18.068 -1.752 -7.666 1.00 31.23 H new ATOM 0 HB1 ALA A 8 -19.416 0.073 -6.746 1.00 72.20 H new ATOM 0 HB2 ALA A 8 -17.909 0.685 -7.468 1.00 72.20 H new ATOM 0 HB3 ALA A 8 -19.450 0.863 -8.340 1.00 72.20 H new ATOM 128 N GLN A 9 -20.427 -1.712 -9.872 1.00 52.31 N ATOM 129 CA GLN A 9 -21.665 -2.351 -10.287 1.00 45.51 C ATOM 130 C GLN A 9 -21.651 -2.604 -11.796 1.00 51.50 C ATOM 131 O GLN A 9 -20.748 -2.149 -12.497 1.00 73.12 O ATOM 132 CB GLN A 9 -22.878 -1.511 -9.883 1.00 3.41 C ATOM 133 CG GLN A 9 -22.547 -0.017 -9.918 1.00 71.24 C ATOM 134 CD GLN A 9 -23.784 0.826 -9.603 1.00 33.13 C ATOM 135 OE1 GLN A 9 -23.991 1.278 -8.489 1.00 14.04 O ATOM 136 NE2 GLN A 9 -24.592 1.011 -10.643 1.00 13.44 N ATOM 0 H GLN A 9 -19.974 -1.151 -10.593 1.00 52.31 H new ATOM 0 HA GLN A 9 -21.744 -3.311 -9.778 1.00 45.51 H new ATOM 0 HB2 GLN A 9 -23.709 -1.719 -10.557 1.00 3.41 H new ATOM 0 HB3 GLN A 9 -23.202 -1.792 -8.881 1.00 3.41 H new ATOM 0 HG2 GLN A 9 -21.760 0.202 -9.196 1.00 71.24 H new ATOM 0 HG3 GLN A 9 -22.161 0.251 -10.902 1.00 71.24 H new ATOM 0 HE21 GLN A 9 -24.359 0.604 -11.549 1.00 13.44 H new ATOM 0 HE22 GLN A 9 -25.445 1.560 -10.535 1.00 13.44 H new ATOM 145 N LEU A 10 -22.663 -3.328 -12.251 1.00 43.24 N ATOM 146 CA LEU A 10 -22.779 -3.647 -13.664 1.00 45.43 C ATOM 147 C LEU A 10 -22.725 -2.354 -14.481 1.00 4.44 C ATOM 148 O LEU A 10 -23.395 -1.377 -14.149 1.00 31.34 O ATOM 149 CB LEU A 10 -24.032 -4.486 -13.923 1.00 44.53 C ATOM 150 CG LEU A 10 -24.346 -4.787 -15.390 1.00 42.42 C ATOM 151 CD1 LEU A 10 -23.598 -6.034 -15.866 1.00 54.32 C ATOM 152 CD2 LEU A 10 -25.855 -4.902 -15.615 1.00 42.11 C ATOM 0 H LEU A 10 -23.410 -3.703 -11.666 1.00 43.24 H new ATOM 0 HA LEU A 10 -21.939 -4.263 -13.985 1.00 45.43 H new ATOM 0 HB2 LEU A 10 -23.927 -5.433 -13.393 1.00 44.53 H new ATOM 0 HB3 LEU A 10 -24.887 -3.970 -13.487 1.00 44.53 H new ATOM 0 HG LEU A 10 -23.994 -3.951 -15.994 1.00 42.42 H new ATOM 0 HD11 LEU A 10 -23.839 -6.226 -16.912 1.00 54.32 H new ATOM 0 HD12 LEU A 10 -22.524 -5.875 -15.764 1.00 54.32 H new ATOM 0 HD13 LEU A 10 -23.897 -6.891 -15.262 1.00 54.32 H new ATOM 0 HD21 LEU A 10 -26.051 -5.116 -16.666 1.00 42.11 H new ATOM 0 HD22 LEU A 10 -26.254 -5.708 -15.000 1.00 42.11 H new ATOM 0 HD23 LEU A 10 -26.336 -3.963 -15.340 1.00 42.11 H new ATOM 164 N ILE A 11 -21.920 -2.389 -15.533 1.00 12.12 N ATOM 165 CA ILE A 11 -21.770 -1.232 -16.399 1.00 70.01 C ATOM 166 C ILE A 11 -21.810 -1.686 -17.860 1.00 5.52 C ATOM 167 O ILE A 11 -20.854 -2.280 -18.355 1.00 24.51 O ATOM 168 CB ILE A 11 -20.508 -0.448 -16.032 1.00 72.33 C ATOM 169 CG1 ILE A 11 -20.607 0.117 -14.614 1.00 42.21 C ATOM 170 CG2 ILE A 11 -20.221 0.643 -17.066 1.00 24.42 C ATOM 171 CD1 ILE A 11 -19.224 0.220 -13.968 1.00 1.44 C ATOM 0 H ILE A 11 -21.365 -3.200 -15.805 1.00 12.12 H new ATOM 0 HA ILE A 11 -22.600 -0.539 -16.257 1.00 70.01 H new ATOM 0 HB ILE A 11 -19.662 -1.135 -16.046 1.00 72.33 H new ATOM 0 HG12 ILE A 11 -21.073 1.102 -14.643 1.00 42.21 H new ATOM 0 HG13 ILE A 11 -21.249 -0.522 -14.008 1.00 42.21 H new ATOM 0 HG21 ILE A 11 -19.319 1.185 -16.782 1.00 24.42 H new ATOM 0 HG22 ILE A 11 -20.077 0.187 -18.046 1.00 24.42 H new ATOM 0 HG23 ILE A 11 -21.062 1.335 -17.108 1.00 24.42 H new ATOM 0 HD11 ILE A 11 -19.322 0.624 -12.961 1.00 1.44 H new ATOM 0 HD12 ILE A 11 -18.771 -0.770 -13.919 1.00 1.44 H new ATOM 0 HD13 ILE A 11 -18.592 0.879 -14.564 1.00 1.44 H new ATOM 183 N PRO A 12 -22.955 -1.379 -18.526 1.00 20.21 N ATOM 184 CA PRO A 12 -23.132 -1.749 -19.920 1.00 3.31 C ATOM 185 C PRO A 12 -22.314 -0.837 -20.837 1.00 23.12 C ATOM 186 O PRO A 12 -21.727 0.143 -20.381 1.00 22.14 O ATOM 187 CB PRO A 12 -24.628 -1.651 -20.166 1.00 53.53 C ATOM 188 CG PRO A 12 -25.180 -0.787 -19.044 1.00 2.25 C ATOM 189 CD PRO A 12 -24.108 -0.675 -17.972 1.00 21.53 C ATOM 0 HA PRO A 12 -22.771 -2.754 -20.138 1.00 3.31 H new ATOM 0 HB2 PRO A 12 -24.835 -1.206 -21.139 1.00 53.53 H new ATOM 0 HB3 PRO A 12 -25.090 -2.638 -20.162 1.00 53.53 H new ATOM 0 HG2 PRO A 12 -25.449 0.200 -19.419 1.00 2.25 H new ATOM 0 HG3 PRO A 12 -26.087 -1.230 -18.632 1.00 2.25 H new ATOM 0 HD2 PRO A 12 -23.870 0.367 -17.757 1.00 21.53 H new ATOM 0 HD3 PRO A 12 -24.436 -1.127 -17.036 1.00 21.53 H new ATOM 197 N ILE A 13 -22.301 -1.192 -22.113 1.00 73.32 N ATOM 198 CA ILE A 13 -21.565 -0.418 -23.098 1.00 71.33 C ATOM 199 C ILE A 13 -22.255 0.933 -23.298 1.00 62.31 C ATOM 200 O ILE A 13 -23.478 0.999 -23.404 1.00 54.43 O ATOM 201 CB ILE A 13 -21.395 -1.219 -24.391 1.00 32.22 C ATOM 202 CG1 ILE A 13 -20.512 -0.468 -25.389 1.00 64.10 C ATOM 203 CG2 ILE A 13 -22.754 -1.586 -24.991 1.00 21.30 C ATOM 204 CD1 ILE A 13 -19.673 -1.442 -26.219 1.00 41.35 C ATOM 0 H ILE A 13 -22.789 -2.006 -22.488 1.00 73.32 H new ATOM 0 HA ILE A 13 -20.555 -0.211 -22.743 1.00 71.33 H new ATOM 0 HB ILE A 13 -20.886 -2.153 -24.150 1.00 32.22 H new ATOM 0 HG12 ILE A 13 -21.135 0.135 -26.049 1.00 64.10 H new ATOM 0 HG13 ILE A 13 -19.856 0.219 -24.855 1.00 64.10 H new ATOM 0 HG21 ILE A 13 -22.605 -2.155 -25.909 1.00 21.30 H new ATOM 0 HG22 ILE A 13 -23.316 -2.189 -24.278 1.00 21.30 H new ATOM 0 HG23 ILE A 13 -23.311 -0.676 -25.214 1.00 21.30 H new ATOM 0 HD11 ILE A 13 -19.054 -0.883 -26.921 1.00 41.35 H new ATOM 0 HD12 ILE A 13 -19.034 -2.027 -25.557 1.00 41.35 H new ATOM 0 HD13 ILE A 13 -20.333 -2.112 -26.771 1.00 41.35 H new ATOM 216 N ASN A 14 -21.440 1.976 -23.343 1.00 44.22 N ATOM 217 CA ASN A 14 -21.956 3.322 -23.528 1.00 60.24 C ATOM 218 C ASN A 14 -22.625 3.789 -22.234 1.00 42.32 C ATOM 219 O ASN A 14 -23.587 4.555 -22.270 1.00 5.41 O ATOM 220 CB ASN A 14 -23.003 3.361 -24.643 1.00 14.22 C ATOM 221 CG ASN A 14 -22.577 2.492 -25.827 1.00 61.33 C ATOM 222 OD1 ASN A 14 -21.646 2.800 -26.553 1.00 61.43 O ATOM 223 ND2 ASN A 14 -23.308 1.391 -25.981 1.00 44.34 N ATOM 0 H ASN A 14 -20.426 1.917 -23.255 1.00 44.22 H new ATOM 0 HA ASN A 14 -21.121 3.970 -23.794 1.00 60.24 H new ATOM 0 HB2 ASN A 14 -23.962 3.013 -24.259 1.00 14.22 H new ATOM 0 HB3 ASN A 14 -23.147 4.389 -24.975 1.00 14.22 H new ATOM 0 HD21 ASN A 14 -23.103 0.745 -26.743 1.00 44.34 H new ATOM 0 HD22 ASN A 14 -24.074 1.193 -25.337 1.00 44.34 H new ATOM 230 N THR A 15 -22.089 3.309 -21.122 1.00 31.32 N ATOM 231 CA THR A 15 -22.622 3.668 -19.819 1.00 31.24 C ATOM 232 C THR A 15 -21.737 4.724 -19.153 1.00 71.41 C ATOM 233 O THR A 15 -20.615 4.430 -18.744 1.00 43.05 O ATOM 234 CB THR A 15 -22.762 2.386 -18.995 1.00 71.25 C ATOM 235 OG1 THR A 15 -23.841 1.691 -19.615 1.00 42.35 O ATOM 236 CG2 THR A 15 -23.260 2.654 -17.574 1.00 1.22 C ATOM 0 H THR A 15 -21.291 2.674 -21.096 1.00 31.32 H new ATOM 0 HA THR A 15 -23.608 4.124 -19.908 1.00 31.24 H new ATOM 0 HB THR A 15 -21.800 1.876 -18.952 1.00 71.25 H new ATOM 0 HG1 THR A 15 -24.680 2.165 -19.438 1.00 42.35 H new ATOM 0 HG21 THR A 15 -23.341 1.711 -17.033 1.00 1.22 H new ATOM 0 HG22 THR A 15 -22.556 3.308 -17.059 1.00 1.22 H new ATOM 0 HG23 THR A 15 -24.238 3.134 -17.616 1.00 1.22 H new ATOM 244 N ALA A 16 -22.276 5.931 -19.065 1.00 21.21 N ATOM 245 CA ALA A 16 -21.549 7.032 -18.456 1.00 32.00 C ATOM 246 C ALA A 16 -21.108 6.629 -17.048 1.00 4.04 C ATOM 247 O ALA A 16 -21.933 6.516 -16.143 1.00 32.51 O ATOM 248 CB ALA A 16 -22.427 8.285 -18.456 1.00 32.05 C ATOM 0 H ALA A 16 -23.207 6.171 -19.405 1.00 21.21 H new ATOM 0 HA ALA A 16 -20.651 7.263 -19.029 1.00 32.00 H new ATOM 0 HB1 ALA A 16 -21.882 9.111 -17.999 1.00 32.05 H new ATOM 0 HB2 ALA A 16 -22.689 8.546 -19.481 1.00 32.05 H new ATOM 0 HB3 ALA A 16 -23.337 8.092 -17.887 1.00 32.05 H new ATOM 254 N LEU A 17 -19.806 6.424 -16.906 1.00 73.22 N ATOM 255 CA LEU A 17 -19.245 6.036 -15.623 1.00 60.13 C ATOM 256 C LEU A 17 -19.645 7.065 -14.564 1.00 73.12 C ATOM 257 O LEU A 17 -19.801 8.246 -14.869 1.00 5.41 O ATOM 258 CB LEU A 17 -17.733 5.830 -15.740 1.00 74.11 C ATOM 259 CG LEU A 17 -17.280 4.698 -16.665 1.00 12.22 C ATOM 260 CD1 LEU A 17 -15.793 4.826 -16.999 1.00 63.21 C ATOM 261 CD2 LEU A 17 -17.618 3.332 -16.065 1.00 64.30 C ATOM 0 H LEU A 17 -19.124 6.519 -17.658 1.00 73.22 H new ATOM 0 HA LEU A 17 -19.651 5.076 -15.304 1.00 60.13 H new ATOM 0 HB2 LEU A 17 -17.286 6.760 -16.091 1.00 74.11 H new ATOM 0 HB3 LEU A 17 -17.334 5.640 -14.744 1.00 74.11 H new ATOM 0 HG LEU A 17 -17.829 4.782 -17.603 1.00 12.22 H new ATOM 0 HD11 LEU A 17 -15.496 4.010 -17.657 1.00 63.21 H new ATOM 0 HD12 LEU A 17 -15.613 5.778 -17.498 1.00 63.21 H new ATOM 0 HD13 LEU A 17 -15.209 4.781 -16.080 1.00 63.21 H new ATOM 0 HD21 LEU A 17 -17.286 2.545 -16.742 1.00 64.30 H new ATOM 0 HD22 LEU A 17 -17.114 3.222 -15.105 1.00 64.30 H new ATOM 0 HD23 LEU A 17 -18.696 3.255 -15.920 1.00 64.30 H new ATOM 273 N THR A 18 -19.801 6.578 -13.342 1.00 11.53 N ATOM 274 CA THR A 18 -20.180 7.441 -12.236 1.00 15.23 C ATOM 275 C THR A 18 -19.477 7.001 -10.951 1.00 5.35 C ATOM 276 O THR A 18 -18.985 5.877 -10.861 1.00 42.43 O ATOM 277 CB THR A 18 -21.707 7.428 -12.128 1.00 25.03 C ATOM 278 OG1 THR A 18 -22.061 6.071 -12.380 1.00 23.15 O ATOM 279 CG2 THR A 18 -22.380 8.205 -13.260 1.00 55.32 C ATOM 0 H THR A 18 -19.672 5.597 -13.093 1.00 11.53 H new ATOM 0 HA THR A 18 -19.860 8.469 -12.409 1.00 15.23 H new ATOM 0 HB THR A 18 -22.007 7.851 -11.169 1.00 25.03 H new ATOM 0 HG1 THR A 18 -22.990 6.027 -12.689 1.00 23.15 H new ATOM 0 HG21 THR A 18 -23.462 8.164 -13.136 1.00 55.32 H new ATOM 0 HG22 THR A 18 -22.051 9.244 -13.234 1.00 55.32 H new ATOM 0 HG23 THR A 18 -22.108 7.762 -14.218 1.00 55.32 H new ATOM 287 N LEU A 19 -19.451 7.910 -9.987 1.00 44.41 N ATOM 288 CA LEU A 19 -18.815 7.630 -8.711 1.00 11.33 C ATOM 289 C LEU A 19 -19.601 6.538 -7.983 1.00 55.11 C ATOM 290 O LEU A 19 -19.131 5.987 -6.989 1.00 12.31 O ATOM 291 CB LEU A 19 -18.654 8.917 -7.899 1.00 31.04 C ATOM 292 CG LEU A 19 -17.666 8.855 -6.732 1.00 32.41 C ATOM 293 CD1 LEU A 19 -16.336 8.241 -7.172 1.00 43.34 C ATOM 294 CD2 LEU A 19 -17.479 10.234 -6.097 1.00 53.24 C ATOM 0 H LEU A 19 -19.860 8.841 -10.064 1.00 44.41 H new ATOM 0 HA LEU A 19 -17.806 7.248 -8.864 1.00 11.33 H new ATOM 0 HB2 LEU A 19 -18.338 9.712 -8.574 1.00 31.04 H new ATOM 0 HB3 LEU A 19 -19.631 9.201 -7.507 1.00 31.04 H new ATOM 0 HG LEU A 19 -18.084 8.202 -5.965 1.00 32.41 H new ATOM 0 HD11 LEU A 19 -15.652 8.209 -6.324 1.00 43.34 H new ATOM 0 HD12 LEU A 19 -16.506 7.229 -7.540 1.00 43.34 H new ATOM 0 HD13 LEU A 19 -15.901 8.847 -7.966 1.00 43.34 H new ATOM 0 HD21 LEU A 19 -16.772 10.161 -5.270 1.00 53.24 H new ATOM 0 HD22 LEU A 19 -17.094 10.929 -6.843 1.00 53.24 H new ATOM 0 HD23 LEU A 19 -18.437 10.596 -5.724 1.00 53.24 H new ATOM 306 N VAL A 20 -20.786 6.258 -8.507 1.00 23.42 N ATOM 307 CA VAL A 20 -21.642 5.241 -7.919 1.00 41.05 C ATOM 308 C VAL A 20 -21.515 3.946 -8.724 1.00 41.14 C ATOM 309 O VAL A 20 -22.164 2.950 -8.410 1.00 62.43 O ATOM 310 CB VAL A 20 -23.081 5.754 -7.835 1.00 70.22 C ATOM 311 CG1 VAL A 20 -23.113 7.242 -7.482 1.00 21.04 C ATOM 312 CG2 VAL A 20 -23.837 5.483 -9.138 1.00 4.32 C ATOM 0 H VAL A 20 -21.173 6.717 -9.331 1.00 23.42 H new ATOM 0 HA VAL A 20 -21.329 5.021 -6.898 1.00 41.05 H new ATOM 0 HB VAL A 20 -23.584 5.209 -7.036 1.00 70.22 H new ATOM 0 HG11 VAL A 20 -24.148 7.581 -7.429 1.00 21.04 H new ATOM 0 HG12 VAL A 20 -22.630 7.398 -6.517 1.00 21.04 H new ATOM 0 HG13 VAL A 20 -22.584 7.809 -8.248 1.00 21.04 H new ATOM 0 HG21 VAL A 20 -24.857 5.857 -9.051 1.00 4.32 H new ATOM 0 HG22 VAL A 20 -23.334 5.988 -9.962 1.00 4.32 H new ATOM 0 HG23 VAL A 20 -23.859 4.410 -9.329 1.00 4.32 H new ATOM 322 N MET A 21 -20.674 4.003 -9.747 1.00 73.30 N ATOM 323 CA MET A 21 -20.454 2.847 -10.599 1.00 61.24 C ATOM 324 C MET A 21 -18.965 2.503 -10.684 1.00 12.55 C ATOM 325 O MET A 21 -18.569 1.627 -11.450 1.00 31.42 O ATOM 326 CB MET A 21 -20.991 3.137 -12.002 1.00 71.13 C ATOM 327 CG MET A 21 -22.521 3.120 -12.018 1.00 20.31 C ATOM 328 SD MET A 21 -23.109 2.578 -13.614 1.00 31.34 S ATOM 329 CE MET A 21 -22.192 3.682 -14.674 1.00 3.53 C ATOM 0 H MET A 21 -20.137 4.831 -10.005 1.00 73.30 H new ATOM 0 HA MET A 21 -20.980 1.996 -10.167 1.00 61.24 H new ATOM 0 HB2 MET A 21 -20.631 4.109 -12.339 1.00 71.13 H new ATOM 0 HB3 MET A 21 -20.608 2.395 -12.702 1.00 71.13 H new ATOM 0 HG2 MET A 21 -22.894 2.455 -11.239 1.00 20.31 H new ATOM 0 HG3 MET A 21 -22.906 4.116 -11.798 1.00 20.31 H new ATOM 0 HE1 MET A 21 -22.883 4.221 -15.322 1.00 3.53 H new ATOM 0 HE2 MET A 21 -21.636 4.394 -14.064 1.00 3.53 H new ATOM 0 HE3 MET A 21 -21.496 3.106 -15.284 1.00 3.53 H new ATOM 339 N MET A 22 -18.181 3.213 -9.885 1.00 31.51 N ATOM 340 CA MET A 22 -16.745 2.994 -9.859 1.00 62.14 C ATOM 341 C MET A 22 -16.212 3.016 -8.425 1.00 51.23 C ATOM 342 O MET A 22 -16.843 3.581 -7.534 1.00 14.34 O ATOM 343 CB MET A 22 -16.048 4.081 -10.680 1.00 11.10 C ATOM 344 CG MET A 22 -16.416 3.970 -12.161 1.00 42.41 C ATOM 345 SD MET A 22 -15.388 5.063 -13.129 1.00 20.14 S ATOM 346 CE MET A 22 -16.076 6.639 -12.651 1.00 41.32 C ATOM 0 H MET A 22 -18.513 3.940 -9.251 1.00 31.51 H new ATOM 0 HA MET A 22 -16.538 2.013 -10.288 1.00 62.14 H new ATOM 0 HB2 MET A 22 -16.332 5.064 -10.304 1.00 11.10 H new ATOM 0 HB3 MET A 22 -14.968 3.994 -10.562 1.00 11.10 H new ATOM 0 HG2 MET A 22 -16.288 2.942 -12.500 1.00 42.41 H new ATOM 0 HG3 MET A 22 -17.466 4.224 -12.303 1.00 42.41 H new ATOM 0 HE1 MET A 22 -16.381 7.188 -13.542 1.00 41.32 H new ATOM 0 HE2 MET A 22 -16.942 6.478 -12.009 1.00 41.32 H new ATOM 0 HE3 MET A 22 -15.325 7.215 -12.109 1.00 41.32 H new ATOM 356 N THR A 23 -15.056 2.394 -8.248 1.00 3.52 N ATOM 357 CA THR A 23 -14.431 2.336 -6.937 1.00 60.12 C ATOM 358 C THR A 23 -12.947 1.986 -7.069 1.00 34.12 C ATOM 359 O THR A 23 -12.318 2.302 -8.077 1.00 53.43 O ATOM 360 CB THR A 23 -15.217 1.339 -6.083 1.00 0.31 C ATOM 361 OG1 THR A 23 -14.653 1.477 -4.781 1.00 53.45 O ATOM 362 CG2 THR A 23 -14.926 -0.114 -6.462 1.00 75.24 C ATOM 0 H THR A 23 -14.536 1.926 -8.990 1.00 3.52 H new ATOM 0 HA THR A 23 -14.461 3.306 -6.441 1.00 60.12 H new ATOM 0 HB THR A 23 -16.284 1.535 -6.187 1.00 0.31 H new ATOM 0 HG1 THR A 23 -15.106 0.867 -4.162 1.00 53.45 H new ATOM 0 HG21 THR A 23 -15.509 -0.780 -5.826 1.00 75.24 H new ATOM 0 HG22 THR A 23 -15.197 -0.279 -7.505 1.00 75.24 H new ATOM 0 HG23 THR A 23 -13.864 -0.320 -6.326 1.00 75.24 H new ATOM 370 N THR A 24 -12.431 1.337 -6.035 1.00 54.32 N ATOM 371 CA THR A 24 -11.034 0.941 -6.023 1.00 24.24 C ATOM 372 C THR A 24 -10.870 -0.416 -5.334 1.00 53.14 C ATOM 373 O THR A 24 -11.638 -0.756 -4.435 1.00 63.35 O ATOM 374 CB THR A 24 -10.231 2.060 -5.357 1.00 44.21 C ATOM 375 OG1 THR A 24 -10.584 1.969 -3.980 1.00 4.14 O ATOM 376 CG2 THR A 24 -10.710 3.452 -5.773 1.00 55.24 C ATOM 0 H THR A 24 -12.956 1.076 -5.200 1.00 54.32 H new ATOM 0 HA THR A 24 -10.653 0.805 -7.035 1.00 24.24 H new ATOM 0 HB THR A 24 -9.176 1.949 -5.609 1.00 44.21 H new ATOM 0 HG1 THR A 24 -9.909 2.429 -3.438 1.00 4.14 H new ATOM 0 HG21 THR A 24 -10.107 4.209 -5.272 1.00 55.24 H new ATOM 0 HG22 THR A 24 -10.609 3.564 -6.853 1.00 55.24 H new ATOM 0 HG23 THR A 24 -11.756 3.576 -5.491 1.00 55.24 H new ATOM 384 N ARG A 25 -9.865 -1.154 -5.783 1.00 15.21 N ATOM 385 CA ARG A 25 -9.592 -2.466 -5.222 1.00 4.24 C ATOM 386 C ARG A 25 -8.366 -3.086 -5.896 1.00 31.25 C ATOM 387 O ARG A 25 -8.147 -2.894 -7.090 1.00 44.04 O ATOM 388 CB ARG A 25 -10.790 -3.401 -5.397 1.00 43.10 C ATOM 389 CG ARG A 25 -10.893 -4.385 -4.230 1.00 65.22 C ATOM 390 CD ARG A 25 -10.217 -5.714 -4.573 1.00 25.31 C ATOM 391 NE ARG A 25 -10.828 -6.810 -3.788 1.00 63.21 N ATOM 392 CZ ARG A 25 -10.206 -7.974 -3.502 1.00 74.11 C ATOM 393 NH1 ARG A 25 -8.949 -8.204 -3.935 1.00 45.32 N ATOM 394 NH2 ARG A 25 -10.847 -8.884 -2.793 1.00 33.31 N ATOM 0 H ARG A 25 -9.230 -0.868 -6.529 1.00 15.21 H new ATOM 0 HA ARG A 25 -9.400 -2.338 -4.157 1.00 4.24 H new ATOM 0 HB2 ARG A 25 -11.706 -2.815 -5.465 1.00 43.10 H new ATOM 0 HB3 ARG A 25 -10.693 -3.951 -6.333 1.00 43.10 H new ATOM 0 HG2 ARG A 25 -10.427 -3.954 -3.344 1.00 65.22 H new ATOM 0 HG3 ARG A 25 -11.941 -4.558 -3.987 1.00 65.22 H new ATOM 0 HD2 ARG A 25 -10.318 -5.919 -5.639 1.00 25.31 H new ATOM 0 HD3 ARG A 25 -9.150 -5.654 -4.360 1.00 25.31 H new ATOM 0 HE ARG A 25 -11.778 -6.678 -3.441 1.00 63.21 H new ATOM 0 HH11 ARG A 25 -8.461 -7.496 -4.483 1.00 45.32 H new ATOM 0 HH12 ARG A 25 -8.487 -9.086 -3.714 1.00 45.32 H new ATOM 0 HH21 ARG A 25 -11.797 -8.703 -2.470 1.00 33.31 H new ATOM 0 HH22 ARG A 25 -10.392 -9.769 -2.568 1.00 33.31 H new ATOM 407 N VAL A 26 -7.600 -3.818 -5.100 1.00 1.10 N ATOM 408 CA VAL A 26 -6.402 -4.468 -5.605 1.00 13.33 C ATOM 409 C VAL A 26 -6.801 -5.696 -6.425 1.00 50.25 C ATOM 410 O VAL A 26 -7.105 -6.748 -5.866 1.00 74.45 O ATOM 411 CB VAL A 26 -5.461 -4.803 -4.446 1.00 41.10 C ATOM 412 CG1 VAL A 26 -4.048 -5.096 -4.955 1.00 32.32 C ATOM 413 CG2 VAL A 26 -5.448 -3.679 -3.408 1.00 23.22 C ATOM 0 H VAL A 26 -7.785 -3.975 -4.109 1.00 1.10 H new ATOM 0 HA VAL A 26 -5.854 -3.798 -6.268 1.00 13.33 H new ATOM 0 HB VAL A 26 -5.835 -5.704 -3.959 1.00 41.10 H new ATOM 0 HG11 VAL A 26 -3.399 -5.331 -4.112 1.00 32.32 H new ATOM 0 HG12 VAL A 26 -4.076 -5.944 -5.639 1.00 32.32 H new ATOM 0 HG13 VAL A 26 -3.661 -4.221 -5.478 1.00 32.32 H new ATOM 0 HG21 VAL A 26 -4.771 -3.942 -2.595 1.00 23.22 H new ATOM 0 HG22 VAL A 26 -5.110 -2.755 -3.877 1.00 23.22 H new ATOM 0 HG23 VAL A 26 -6.454 -3.538 -3.012 1.00 23.22 H new ATOM 423 N VAL A 27 -6.786 -5.520 -7.739 1.00 34.54 N ATOM 424 CA VAL A 27 -7.143 -6.601 -8.642 1.00 62.40 C ATOM 425 C VAL A 27 -5.975 -6.872 -9.593 1.00 2.43 C ATOM 426 O VAL A 27 -5.054 -6.063 -9.696 1.00 51.43 O ATOM 427 CB VAL A 27 -8.444 -6.265 -9.374 1.00 4.53 C ATOM 428 CG1 VAL A 27 -9.545 -5.880 -8.384 1.00 53.43 C ATOM 429 CG2 VAL A 27 -8.221 -5.157 -10.405 1.00 53.33 C ATOM 0 H VAL A 27 -6.532 -4.646 -8.199 1.00 34.54 H new ATOM 0 HA VAL A 27 -7.328 -7.519 -8.084 1.00 62.40 H new ATOM 0 HB VAL A 27 -8.770 -7.158 -9.907 1.00 4.53 H new ATOM 0 HG11 VAL A 27 -10.459 -5.646 -8.929 1.00 53.43 H new ATOM 0 HG12 VAL A 27 -9.731 -6.712 -7.705 1.00 53.43 H new ATOM 0 HG13 VAL A 27 -9.231 -5.007 -7.811 1.00 53.43 H new ATOM 0 HG21 VAL A 27 -9.161 -4.937 -10.911 1.00 53.33 H new ATOM 0 HG22 VAL A 27 -7.861 -4.259 -9.902 1.00 53.33 H new ATOM 0 HG23 VAL A 27 -7.482 -5.484 -11.137 1.00 53.33 H new ATOM 439 N SER A 28 -6.051 -8.012 -10.263 1.00 3.01 N ATOM 440 CA SER A 28 -5.011 -8.399 -11.202 1.00 13.14 C ATOM 441 C SER A 28 -5.639 -9.033 -12.445 1.00 4.21 C ATOM 442 O SER A 28 -6.482 -9.922 -12.335 1.00 5.22 O ATOM 443 CB SER A 28 -4.019 -9.367 -10.556 1.00 25.34 C ATOM 444 OG SER A 28 -2.714 -9.249 -11.118 1.00 14.12 O ATOM 0 H SER A 28 -6.816 -8.680 -10.175 1.00 3.01 H new ATOM 0 HA SER A 28 -4.464 -7.503 -11.496 1.00 13.14 H new ATOM 0 HB2 SER A 28 -3.971 -9.175 -9.484 1.00 25.34 H new ATOM 0 HB3 SER A 28 -4.376 -10.389 -10.681 1.00 25.34 H new ATOM 0 HG SER A 28 -2.110 -9.882 -10.678 1.00 14.12 H new ATOM 450 N PRO A 29 -5.192 -8.538 -13.630 1.00 44.21 N ATOM 451 CA PRO A 29 -4.191 -7.485 -13.672 1.00 13.33 C ATOM 452 C PRO A 29 -4.803 -6.133 -13.298 1.00 5.20 C ATOM 453 O PRO A 29 -6.022 -5.973 -13.315 1.00 41.33 O ATOM 454 CB PRO A 29 -3.644 -7.518 -15.089 1.00 51.34 C ATOM 455 CG PRO A 29 -4.675 -8.268 -15.917 1.00 13.22 C ATOM 456 CD PRO A 29 -5.625 -8.966 -14.957 1.00 1.20 C ATOM 0 HA PRO A 29 -3.391 -7.636 -12.948 1.00 13.33 H new ATOM 0 HB2 PRO A 29 -3.494 -6.509 -15.473 1.00 51.34 H new ATOM 0 HB3 PRO A 29 -2.677 -8.019 -15.123 1.00 51.34 H new ATOM 0 HG2 PRO A 29 -5.221 -7.579 -16.562 1.00 13.22 H new ATOM 0 HG3 PRO A 29 -4.187 -8.994 -16.567 1.00 13.22 H new ATOM 0 HD2 PRO A 29 -6.660 -8.681 -15.147 1.00 1.20 H new ATOM 0 HD3 PRO A 29 -5.568 -10.049 -15.062 1.00 1.20 H new ATOM 464 N THR A 30 -3.927 -5.194 -12.969 1.00 30.32 N ATOM 465 CA THR A 30 -4.365 -3.861 -12.592 1.00 32.33 C ATOM 466 C THR A 30 -4.744 -3.053 -13.834 1.00 43.12 C ATOM 467 O THR A 30 -4.182 -3.260 -14.909 1.00 33.12 O ATOM 468 CB THR A 30 -3.254 -3.215 -11.762 1.00 22.52 C ATOM 469 OG1 THR A 30 -2.052 -3.653 -12.390 1.00 72.52 O ATOM 470 CG2 THR A 30 -3.167 -3.794 -10.348 1.00 52.10 C ATOM 0 H THR A 30 -2.916 -5.330 -12.956 1.00 30.32 H new ATOM 0 HA THR A 30 -5.266 -3.899 -11.980 1.00 32.33 H new ATOM 0 HB THR A 30 -3.423 -2.140 -11.704 1.00 22.52 H new ATOM 0 HG1 THR A 30 -1.280 -3.279 -11.916 1.00 72.52 H new ATOM 0 HG21 THR A 30 -2.363 -3.301 -9.802 1.00 52.10 H new ATOM 0 HG22 THR A 30 -4.112 -3.630 -9.829 1.00 52.10 H new ATOM 0 HG23 THR A 30 -2.965 -4.864 -10.405 1.00 52.10 H new ATOM 478 N GLY A 31 -5.693 -2.148 -13.646 1.00 34.42 N ATOM 479 CA GLY A 31 -6.154 -1.308 -14.738 1.00 44.20 C ATOM 480 C GLY A 31 -6.096 0.172 -14.353 1.00 34.12 C ATOM 481 O GLY A 31 -5.220 0.587 -13.596 1.00 62.41 O ATOM 0 H GLY A 31 -6.156 -1.978 -12.753 1.00 34.42 H new ATOM 0 HA2 GLY A 31 -5.539 -1.482 -15.621 1.00 44.20 H new ATOM 0 HA3 GLY A 31 -7.176 -1.579 -15.003 1.00 44.20 H new ATOM 485 N ILE A 32 -7.042 0.927 -14.891 1.00 13.50 N ATOM 486 CA ILE A 32 -7.111 2.352 -14.613 1.00 44.11 C ATOM 487 C ILE A 32 -6.800 2.594 -13.135 1.00 4.43 C ATOM 488 O ILE A 32 -7.248 1.842 -12.271 1.00 0.31 O ATOM 489 CB ILE A 32 -8.459 2.921 -15.059 1.00 72.10 C ATOM 490 CG1 ILE A 32 -8.624 2.815 -16.576 1.00 50.15 C ATOM 491 CG2 ILE A 32 -8.640 4.356 -14.561 1.00 52.45 C ATOM 492 CD1 ILE A 32 -10.102 2.737 -16.963 1.00 53.53 C ATOM 0 H ILE A 32 -7.767 0.579 -15.518 1.00 13.50 H new ATOM 0 HA ILE A 32 -6.358 2.889 -15.190 1.00 44.11 H new ATOM 0 HB ILE A 32 -9.249 2.322 -14.607 1.00 72.10 H new ATOM 0 HG12 ILE A 32 -8.164 3.678 -17.057 1.00 50.15 H new ATOM 0 HG13 ILE A 32 -8.102 1.931 -16.941 1.00 50.15 H new ATOM 0 HG21 ILE A 32 -9.606 4.737 -14.892 1.00 52.45 H new ATOM 0 HG22 ILE A 32 -8.598 4.371 -13.472 1.00 52.45 H new ATOM 0 HG23 ILE A 32 -7.845 4.984 -14.964 1.00 52.45 H new ATOM 0 HD11 ILE A 32 -10.191 2.662 -18.047 1.00 53.53 H new ATOM 0 HD12 ILE A 32 -10.553 1.859 -16.501 1.00 53.53 H new ATOM 0 HD13 ILE A 32 -10.616 3.634 -16.618 1.00 53.53 H new ATOM 504 N PRO A 33 -6.014 3.675 -12.882 1.00 45.25 N ATOM 505 CA PRO A 33 -5.637 4.026 -11.524 1.00 12.14 C ATOM 506 C PRO A 33 -6.811 4.662 -10.776 1.00 52.04 C ATOM 507 O PRO A 33 -7.611 5.385 -11.369 1.00 45.02 O ATOM 508 CB PRO A 33 -4.451 4.964 -11.674 1.00 25.12 C ATOM 509 CG PRO A 33 -4.498 5.470 -13.106 1.00 62.03 C ATOM 510 CD PRO A 33 -5.464 4.588 -13.880 1.00 52.44 C ATOM 0 HA PRO A 33 -5.366 3.156 -10.925 1.00 12.14 H new ATOM 0 HB2 PRO A 33 -4.514 5.790 -10.966 1.00 25.12 H new ATOM 0 HB3 PRO A 33 -3.514 4.444 -11.474 1.00 25.12 H new ATOM 0 HG2 PRO A 33 -4.825 6.510 -13.133 1.00 62.03 H new ATOM 0 HG3 PRO A 33 -3.506 5.436 -13.556 1.00 62.03 H new ATOM 0 HD2 PRO A 33 -6.249 5.179 -14.351 1.00 52.44 H new ATOM 0 HD3 PRO A 33 -4.954 4.045 -14.675 1.00 52.44 H new ATOM 518 N ALA A 34 -6.878 4.370 -9.486 1.00 22.21 N ATOM 519 CA ALA A 34 -7.941 4.904 -8.651 1.00 45.14 C ATOM 520 C ALA A 34 -7.868 6.432 -8.658 1.00 14.44 C ATOM 521 O ALA A 34 -8.843 7.105 -8.326 1.00 34.25 O ATOM 522 CB ALA A 34 -7.825 4.321 -7.242 1.00 31.23 C ATOM 0 H ALA A 34 -6.213 3.770 -8.998 1.00 22.21 H new ATOM 0 HA ALA A 34 -8.918 4.618 -9.042 1.00 45.14 H new ATOM 0 HB1 ALA A 34 -8.622 4.721 -6.616 1.00 31.23 H new ATOM 0 HB2 ALA A 34 -7.911 3.235 -7.289 1.00 31.23 H new ATOM 0 HB3 ALA A 34 -6.859 4.590 -6.815 1.00 31.23 H new ATOM 528 N GLU A 35 -6.704 6.936 -9.039 1.00 50.41 N ATOM 529 CA GLU A 35 -6.492 8.373 -9.093 1.00 61.10 C ATOM 530 C GLU A 35 -7.213 8.971 -10.303 1.00 23.11 C ATOM 531 O GLU A 35 -7.195 10.184 -10.503 1.00 13.41 O ATOM 532 CB GLU A 35 -4.999 8.706 -9.125 1.00 30.15 C ATOM 533 CG GLU A 35 -4.188 7.663 -8.353 1.00 31.20 C ATOM 534 CD GLU A 35 -3.049 8.322 -7.572 1.00 72.41 C ATOM 535 OE1 GLU A 35 -3.135 8.452 -6.342 1.00 30.31 O ATOM 536 OE2 GLU A 35 -2.047 8.704 -8.288 1.00 41.25 O ATOM 0 H GLU A 35 -5.897 6.375 -9.313 1.00 50.41 H new ATOM 0 HA GLU A 35 -6.911 8.816 -8.190 1.00 61.10 H new ATOM 0 HB2 GLU A 35 -4.654 8.748 -10.158 1.00 30.15 H new ATOM 0 HB3 GLU A 35 -4.834 9.693 -8.693 1.00 30.15 H new ATOM 0 HG2 GLU A 35 -4.841 7.125 -7.666 1.00 31.20 H new ATOM 0 HG3 GLU A 35 -3.780 6.928 -9.047 1.00 31.20 H new ATOM 544 N ASP A 36 -7.829 8.091 -11.078 1.00 53.34 N ATOM 545 CA ASP A 36 -8.555 8.517 -12.263 1.00 43.12 C ATOM 546 C ASP A 36 -10.056 8.346 -12.025 1.00 54.14 C ATOM 547 O ASP A 36 -10.857 8.511 -12.945 1.00 22.32 O ATOM 548 CB ASP A 36 -8.169 7.672 -13.479 1.00 33.54 C ATOM 549 CG ASP A 36 -6.713 7.811 -13.928 1.00 55.31 C ATOM 550 OD1 ASP A 36 -5.888 8.428 -13.238 1.00 33.33 O ATOM 551 OD2 ASP A 36 -6.434 7.247 -15.054 1.00 51.11 O ATOM 0 H ASP A 36 -7.841 7.085 -10.909 1.00 53.34 H new ATOM 0 HA ASP A 36 -8.305 9.560 -12.455 1.00 43.12 H new ATOM 0 HB2 ASP A 36 -8.365 6.624 -13.251 1.00 33.54 H new ATOM 0 HB3 ASP A 36 -8.818 7.944 -14.312 1.00 33.54 H new ATOM 557 N ILE A 37 -10.393 8.018 -10.787 1.00 14.02 N ATOM 558 CA ILE A 37 -11.785 7.823 -10.417 1.00 21.05 C ATOM 559 C ILE A 37 -12.610 9.015 -10.904 1.00 40.44 C ATOM 560 O ILE A 37 -13.643 8.838 -11.548 1.00 42.45 O ATOM 561 CB ILE A 37 -11.908 7.564 -8.914 1.00 31.43 C ATOM 562 CG1 ILE A 37 -11.974 6.063 -8.620 1.00 11.42 C ATOM 563 CG2 ILE A 37 -13.102 8.316 -8.323 1.00 52.45 C ATOM 564 CD1 ILE A 37 -12.639 5.798 -7.268 1.00 13.43 C ATOM 0 H ILE A 37 -9.727 7.882 -10.027 1.00 14.02 H new ATOM 0 HA ILE A 37 -12.188 6.935 -10.905 1.00 21.05 H new ATOM 0 HB ILE A 37 -11.012 7.949 -8.427 1.00 31.43 H new ATOM 0 HG12 ILE A 37 -12.532 5.558 -9.409 1.00 11.42 H new ATOM 0 HG13 ILE A 37 -10.968 5.644 -8.623 1.00 11.42 H new ATOM 0 HG21 ILE A 37 -13.166 8.114 -7.254 1.00 52.45 H new ATOM 0 HG22 ILE A 37 -12.973 9.386 -8.483 1.00 52.45 H new ATOM 0 HG23 ILE A 37 -14.019 7.984 -8.810 1.00 52.45 H new ATOM 0 HD11 ILE A 37 -12.673 4.724 -7.084 1.00 13.43 H new ATOM 0 HD12 ILE A 37 -12.065 6.284 -6.479 1.00 13.43 H new ATOM 0 HD13 ILE A 37 -13.653 6.197 -7.277 1.00 13.43 H new ATOM 576 N PRO A 38 -12.110 10.235 -10.570 1.00 53.42 N ATOM 577 CA PRO A 38 -12.790 11.457 -10.967 1.00 63.22 C ATOM 578 C PRO A 38 -12.581 11.741 -12.456 1.00 75.01 C ATOM 579 O PRO A 38 -13.219 12.631 -13.017 1.00 1.00 O ATOM 580 CB PRO A 38 -12.211 12.538 -10.069 1.00 53.35 C ATOM 581 CG PRO A 38 -10.906 11.977 -9.529 1.00 12.24 C ATOM 582 CD PRO A 38 -10.890 10.483 -9.808 1.00 42.33 C ATOM 0 HA PRO A 38 -13.872 11.395 -10.847 1.00 63.22 H new ATOM 0 HB2 PRO A 38 -12.039 13.458 -10.627 1.00 53.35 H new ATOM 0 HB3 PRO A 38 -12.897 12.781 -9.258 1.00 53.35 H new ATOM 0 HG2 PRO A 38 -10.055 12.463 -10.006 1.00 12.24 H new ATOM 0 HG3 PRO A 38 -10.823 12.166 -8.459 1.00 12.24 H new ATOM 0 HD2 PRO A 38 -10.004 10.195 -10.374 1.00 42.33 H new ATOM 0 HD3 PRO A 38 -10.877 9.907 -8.882 1.00 42.33 H new ATOM 590 N ARG A 39 -11.687 10.968 -13.054 1.00 21.20 N ATOM 591 CA ARG A 39 -11.387 11.125 -14.467 1.00 2.10 C ATOM 592 C ARG A 39 -12.340 10.275 -15.310 1.00 2.22 C ATOM 593 O ARG A 39 -12.749 10.686 -16.395 1.00 21.13 O ATOM 594 CB ARG A 39 -9.944 10.717 -14.772 1.00 74.55 C ATOM 595 CG ARG A 39 -8.953 11.726 -14.190 1.00 55.52 C ATOM 596 CD ARG A 39 -7.645 11.730 -14.983 1.00 24.34 C ATOM 597 NE ARG A 39 -7.369 10.375 -15.510 1.00 21.41 N ATOM 598 CZ ARG A 39 -6.560 10.122 -16.561 1.00 34.51 C ATOM 599 NH1 ARG A 39 -5.940 11.132 -17.207 1.00 71.40 N ATOM 600 NH2 ARG A 39 -6.386 8.872 -16.948 1.00 25.45 N ATOM 0 H ARG A 39 -11.160 10.231 -12.586 1.00 21.20 H new ATOM 0 HA ARG A 39 -11.516 12.178 -14.719 1.00 2.10 H new ATOM 0 HB2 ARG A 39 -9.747 9.728 -14.358 1.00 74.55 H new ATOM 0 HB3 ARG A 39 -9.803 10.645 -15.850 1.00 74.55 H new ATOM 0 HG2 ARG A 39 -9.394 12.723 -14.203 1.00 55.52 H new ATOM 0 HG3 ARG A 39 -8.750 11.481 -13.147 1.00 55.52 H new ATOM 0 HD2 ARG A 39 -7.711 12.443 -15.805 1.00 24.34 H new ATOM 0 HD3 ARG A 39 -6.824 12.055 -14.344 1.00 24.34 H new ATOM 0 HE ARG A 39 -7.818 9.583 -15.051 1.00 21.41 H new ATOM 0 HH11 ARG A 39 -6.081 12.095 -16.902 1.00 71.40 H new ATOM 0 HH12 ARG A 39 -5.330 10.932 -18.000 1.00 71.40 H new ATOM 0 HH21 ARG A 39 -6.859 8.115 -16.455 1.00 25.45 H new ATOM 0 HH22 ARG A 39 -5.778 8.663 -17.740 1.00 25.45 H new ATOM 613 N LEU A 40 -12.666 9.106 -14.779 1.00 23.12 N ATOM 614 CA LEU A 40 -13.563 8.195 -15.469 1.00 22.43 C ATOM 615 C LEU A 40 -14.994 8.729 -15.380 1.00 5.53 C ATOM 616 O LEU A 40 -15.819 8.451 -16.248 1.00 34.23 O ATOM 617 CB LEU A 40 -13.403 6.773 -14.927 1.00 30.31 C ATOM 618 CG LEU A 40 -12.151 6.019 -15.379 1.00 45.43 C ATOM 619 CD1 LEU A 40 -12.097 5.911 -16.904 1.00 71.24 C ATOM 620 CD2 LEU A 40 -10.886 6.663 -14.806 1.00 35.11 C ATOM 0 H LEU A 40 -12.325 8.769 -13.879 1.00 23.12 H new ATOM 0 HA LEU A 40 -13.309 8.139 -16.527 1.00 22.43 H new ATOM 0 HB2 LEU A 40 -13.402 6.819 -13.838 1.00 30.31 H new ATOM 0 HB3 LEU A 40 -14.278 6.193 -15.221 1.00 30.31 H new ATOM 0 HG LEU A 40 -12.203 5.004 -14.985 1.00 45.43 H new ATOM 0 HD11 LEU A 40 -11.197 5.371 -17.199 1.00 71.24 H new ATOM 0 HD12 LEU A 40 -12.976 5.375 -17.262 1.00 71.24 H new ATOM 0 HD13 LEU A 40 -12.079 6.910 -17.339 1.00 71.24 H new ATOM 0 HD21 LEU A 40 -10.011 6.108 -15.143 1.00 35.11 H new ATOM 0 HD22 LEU A 40 -10.815 7.695 -15.150 1.00 35.11 H new ATOM 0 HD23 LEU A 40 -10.930 6.646 -13.717 1.00 35.11 H new ATOM 632 N ILE A 41 -15.243 9.488 -14.323 1.00 1.24 N ATOM 633 CA ILE A 41 -16.560 10.065 -14.109 1.00 25.41 C ATOM 634 C ILE A 41 -16.956 10.888 -15.336 1.00 33.01 C ATOM 635 O ILE A 41 -16.172 11.701 -15.823 1.00 22.24 O ATOM 636 CB ILE A 41 -16.592 10.857 -12.800 1.00 63.52 C ATOM 637 CG1 ILE A 41 -16.259 9.958 -11.607 1.00 44.13 C ATOM 638 CG2 ILE A 41 -17.934 11.570 -12.624 1.00 21.53 C ATOM 639 CD1 ILE A 41 -17.521 9.601 -10.820 1.00 52.33 C ATOM 0 H ILE A 41 -14.555 9.717 -13.605 1.00 1.24 H new ATOM 0 HA ILE A 41 -17.307 9.279 -13.997 1.00 25.41 H new ATOM 0 HB ILE A 41 -15.822 11.627 -12.847 1.00 63.52 H new ATOM 0 HG12 ILE A 41 -15.775 9.047 -11.958 1.00 44.13 H new ATOM 0 HG13 ILE A 41 -15.549 10.464 -10.953 1.00 44.13 H new ATOM 0 HG21 ILE A 41 -17.931 12.125 -11.686 1.00 21.53 H new ATOM 0 HG22 ILE A 41 -18.091 12.259 -13.454 1.00 21.53 H new ATOM 0 HG23 ILE A 41 -18.738 10.834 -12.607 1.00 21.53 H new ATOM 0 HD11 ILE A 41 -17.256 8.962 -9.978 1.00 52.33 H new ATOM 0 HD12 ILE A 41 -17.989 10.513 -10.450 1.00 52.33 H new ATOM 0 HD13 ILE A 41 -18.218 9.073 -11.471 1.00 52.33 H new ATOM 651 N SER A 42 -18.174 10.649 -15.801 1.00 3.03 N ATOM 652 CA SER A 42 -18.684 11.358 -16.962 1.00 11.44 C ATOM 653 C SER A 42 -18.267 10.633 -18.243 1.00 14.32 C ATOM 654 O SER A 42 -18.802 10.906 -19.317 1.00 20.14 O ATOM 655 CB SER A 42 -18.188 12.805 -16.985 1.00 44.31 C ATOM 656 OG SER A 42 -18.201 13.395 -15.688 1.00 42.41 O ATOM 0 H SER A 42 -18.822 9.974 -15.395 1.00 3.03 H new ATOM 0 HA SER A 42 -19.772 11.376 -16.901 1.00 11.44 H new ATOM 0 HB2 SER A 42 -17.175 12.835 -17.386 1.00 44.31 H new ATOM 0 HB3 SER A 42 -18.814 13.392 -17.657 1.00 44.31 H new ATOM 0 HG SER A 42 -17.328 13.268 -15.262 1.00 42.41 H new ATOM 662 N MET A 43 -17.317 9.724 -18.087 1.00 65.14 N ATOM 663 CA MET A 43 -16.822 8.957 -19.219 1.00 1.55 C ATOM 664 C MET A 43 -17.469 7.572 -19.267 1.00 23.21 C ATOM 665 O MET A 43 -17.490 6.857 -18.266 1.00 0.42 O ATOM 666 CB MET A 43 -15.303 8.809 -19.109 1.00 71.44 C ATOM 667 CG MET A 43 -14.674 10.052 -18.476 1.00 74.43 C ATOM 668 SD MET A 43 -13.155 10.464 -19.318 1.00 73.51 S ATOM 669 CE MET A 43 -12.428 8.839 -19.458 1.00 12.41 C ATOM 0 H MET A 43 -16.876 9.501 -17.195 1.00 65.14 H new ATOM 0 HA MET A 43 -17.079 9.488 -20.135 1.00 1.55 H new ATOM 0 HB2 MET A 43 -15.062 7.931 -18.510 1.00 71.44 H new ATOM 0 HB3 MET A 43 -14.877 8.646 -20.099 1.00 71.44 H new ATOM 0 HG2 MET A 43 -15.369 10.890 -18.532 1.00 74.43 H new ATOM 0 HG3 MET A 43 -14.476 9.872 -17.419 1.00 74.43 H new ATOM 0 HE1 MET A 43 -11.353 8.905 -19.288 1.00 12.41 H new ATOM 0 HE2 MET A 43 -12.873 8.176 -18.716 1.00 12.41 H new ATOM 0 HE3 MET A 43 -12.613 8.442 -20.456 1.00 12.41 H new ATOM 679 N GLN A 44 -17.980 7.233 -20.441 1.00 54.43 N ATOM 680 CA GLN A 44 -18.626 5.946 -20.633 1.00 71.03 C ATOM 681 C GLN A 44 -17.582 4.866 -20.923 1.00 44.35 C ATOM 682 O GLN A 44 -16.388 5.155 -20.995 1.00 12.41 O ATOM 683 CB GLN A 44 -19.667 6.016 -21.752 1.00 53.32 C ATOM 684 CG GLN A 44 -20.617 7.197 -21.544 1.00 15.25 C ATOM 685 CD GLN A 44 -21.008 7.830 -22.881 1.00 25.11 C ATOM 686 OE1 GLN A 44 -20.622 8.940 -23.208 1.00 10.45 O ATOM 687 NE2 GLN A 44 -21.792 7.064 -23.634 1.00 25.52 N ATOM 0 H GLN A 44 -17.960 7.828 -21.269 1.00 54.43 H new ATOM 0 HA GLN A 44 -19.147 5.683 -19.713 1.00 71.03 H new ATOM 0 HB2 GLN A 44 -19.165 6.114 -22.715 1.00 53.32 H new ATOM 0 HB3 GLN A 44 -20.237 5.087 -21.782 1.00 53.32 H new ATOM 0 HG2 GLN A 44 -21.512 6.860 -21.022 1.00 15.25 H new ATOM 0 HG3 GLN A 44 -20.140 7.944 -20.910 1.00 15.25 H new ATOM 0 HE21 GLN A 44 -22.079 6.144 -23.300 1.00 25.52 H new ATOM 0 HE22 GLN A 44 -22.107 7.397 -24.545 1.00 25.52 H new ATOM 696 N VAL A 45 -18.069 3.644 -21.083 1.00 4.51 N ATOM 697 CA VAL A 45 -17.192 2.520 -21.364 1.00 0.14 C ATOM 698 C VAL A 45 -17.409 2.057 -22.806 1.00 13.33 C ATOM 699 O VAL A 45 -18.536 2.060 -23.299 1.00 60.21 O ATOM 700 CB VAL A 45 -17.422 1.408 -20.338 1.00 1.41 C ATOM 701 CG1 VAL A 45 -16.873 1.806 -18.966 1.00 64.34 C ATOM 702 CG2 VAL A 45 -18.905 1.042 -20.250 1.00 2.04 C ATOM 0 H VAL A 45 -19.059 3.408 -21.023 1.00 4.51 H new ATOM 0 HA VAL A 45 -16.148 2.818 -21.272 1.00 0.14 H new ATOM 0 HB VAL A 45 -16.878 0.525 -20.673 1.00 1.41 H new ATOM 0 HG11 VAL A 45 -17.049 0.999 -18.255 1.00 64.34 H new ATOM 0 HG12 VAL A 45 -15.802 1.994 -19.043 1.00 64.34 H new ATOM 0 HG13 VAL A 45 -17.376 2.709 -18.621 1.00 64.34 H new ATOM 0 HG21 VAL A 45 -19.041 0.250 -19.514 1.00 2.04 H new ATOM 0 HG22 VAL A 45 -19.479 1.919 -19.950 1.00 2.04 H new ATOM 0 HG23 VAL A 45 -19.253 0.697 -21.224 1.00 2.04 H new ATOM 712 N ASN A 46 -16.313 1.671 -23.441 1.00 44.20 N ATOM 713 CA ASN A 46 -16.369 1.207 -24.817 1.00 30.43 C ATOM 714 C ASN A 46 -16.540 -0.314 -24.830 1.00 51.34 C ATOM 715 O ASN A 46 -16.025 -0.992 -25.718 1.00 2.03 O ATOM 716 CB ASN A 46 -15.078 1.544 -25.565 1.00 71.22 C ATOM 717 CG ASN A 46 -13.862 0.936 -24.863 1.00 12.12 C ATOM 718 OD1 ASN A 46 -13.066 1.832 -24.287 1.00 35.03 O flip ATOM 719 ND2 ASN A 46 -13.660 -0.267 -24.845 1.00 40.43 N flip ATOM 0 H ASN A 46 -15.380 1.670 -23.028 1.00 44.20 H new ATOM 0 HA ASN A 46 -17.208 1.701 -25.306 1.00 30.43 H new ATOM 0 HB2 ASN A 46 -15.137 1.169 -26.587 1.00 71.22 H new ATOM 0 HB3 ASN A 46 -14.962 2.626 -25.628 1.00 71.22 H new ATOM 0 HD21 ASN A 46 -14.312 -0.901 -25.308 1.00 40.43 H new ATOM 0 HD22 ASN A 46 -12.839 -0.639 -24.367 1.00 40.43 H new ATOM 726 N GLN A 47 -17.266 -0.804 -23.836 1.00 63.54 N ATOM 727 CA GLN A 47 -17.511 -2.232 -23.723 1.00 32.11 C ATOM 728 C GLN A 47 -18.320 -2.533 -22.459 1.00 51.15 C ATOM 729 O GLN A 47 -18.205 -1.824 -21.461 1.00 1.10 O ATOM 730 CB GLN A 47 -16.198 -3.017 -23.733 1.00 1.22 C ATOM 731 CG GLN A 47 -16.435 -4.487 -23.383 1.00 20.31 C ATOM 732 CD GLN A 47 -15.110 -5.218 -23.160 1.00 24.35 C ATOM 733 OE1 GLN A 47 -14.322 -4.647 -22.253 1.00 63.23 O flip ATOM 734 NE2 GLN A 47 -14.821 -6.234 -23.770 1.00 15.53 N flip ATOM 0 H GLN A 47 -17.692 -0.238 -23.102 1.00 63.54 H new ATOM 0 HA GLN A 47 -18.092 -2.550 -24.588 1.00 32.11 H new ATOM 0 HB2 GLN A 47 -15.734 -2.944 -24.717 1.00 1.22 H new ATOM 0 HB3 GLN A 47 -15.502 -2.577 -23.019 1.00 1.22 H new ATOM 0 HG2 GLN A 47 -17.048 -4.556 -22.485 1.00 20.31 H new ATOM 0 HG3 GLN A 47 -16.991 -4.971 -24.186 1.00 20.31 H new ATOM 0 HE21 GLN A 47 -15.472 -6.621 -24.454 1.00 15.53 H new ATOM 0 HE22 GLN A 47 -13.929 -6.697 -23.596 1.00 15.53 H new ATOM 743 N VAL A 48 -19.121 -3.585 -22.544 1.00 65.23 N ATOM 744 CA VAL A 48 -19.948 -3.988 -21.420 1.00 73.52 C ATOM 745 C VAL A 48 -19.051 -4.472 -20.279 1.00 41.21 C ATOM 746 O VAL A 48 -18.511 -5.576 -20.334 1.00 14.21 O ATOM 747 CB VAL A 48 -20.964 -5.041 -21.869 1.00 63.21 C ATOM 748 CG1 VAL A 48 -21.387 -5.929 -20.697 1.00 54.03 C ATOM 749 CG2 VAL A 48 -22.179 -4.385 -22.528 1.00 21.15 C ATOM 0 H VAL A 48 -19.215 -4.170 -23.374 1.00 65.23 H new ATOM 0 HA VAL A 48 -20.522 -3.140 -21.045 1.00 73.52 H new ATOM 0 HB VAL A 48 -20.483 -5.676 -22.613 1.00 63.21 H new ATOM 0 HG11 VAL A 48 -22.109 -6.669 -21.043 1.00 54.03 H new ATOM 0 HG12 VAL A 48 -20.512 -6.438 -20.292 1.00 54.03 H new ATOM 0 HG13 VAL A 48 -21.841 -5.314 -19.920 1.00 54.03 H new ATOM 0 HG21 VAL A 48 -22.885 -5.155 -22.838 1.00 21.15 H new ATOM 0 HG22 VAL A 48 -22.662 -3.715 -21.816 1.00 21.15 H new ATOM 0 HG23 VAL A 48 -21.857 -3.816 -23.400 1.00 21.15 H new ATOM 759 N VAL A 49 -18.919 -3.621 -19.272 1.00 21.21 N ATOM 760 CA VAL A 49 -18.096 -3.948 -18.120 1.00 12.34 C ATOM 761 C VAL A 49 -18.999 -4.234 -16.918 1.00 53.41 C ATOM 762 O VAL A 49 -19.521 -3.310 -16.296 1.00 33.13 O ATOM 763 CB VAL A 49 -17.092 -2.823 -17.858 1.00 63.53 C ATOM 764 CG1 VAL A 49 -15.950 -3.306 -16.961 1.00 50.13 C ATOM 765 CG2 VAL A 49 -16.554 -2.253 -19.172 1.00 4.11 C ATOM 0 H VAL A 49 -19.368 -2.706 -19.230 1.00 21.21 H new ATOM 0 HA VAL A 49 -17.513 -4.849 -18.311 1.00 12.34 H new ATOM 0 HB VAL A 49 -17.614 -2.022 -17.334 1.00 63.53 H new ATOM 0 HG11 VAL A 49 -15.250 -2.488 -16.790 1.00 50.13 H new ATOM 0 HG12 VAL A 49 -16.355 -3.643 -16.007 1.00 50.13 H new ATOM 0 HG13 VAL A 49 -15.430 -4.132 -17.447 1.00 50.13 H new ATOM 0 HG21 VAL A 49 -15.843 -1.455 -18.958 1.00 4.11 H new ATOM 0 HG22 VAL A 49 -16.056 -3.043 -19.734 1.00 4.11 H new ATOM 0 HG23 VAL A 49 -17.380 -1.854 -19.761 1.00 4.11 H new ATOM 775 N PRO A 50 -19.160 -5.551 -16.621 1.00 12.14 N ATOM 776 CA PRO A 50 -19.991 -5.970 -15.505 1.00 31.12 C ATOM 777 C PRO A 50 -19.285 -5.719 -14.171 1.00 32.33 C ATOM 778 O PRO A 50 -18.070 -5.532 -14.133 1.00 12.51 O ATOM 779 CB PRO A 50 -20.277 -7.441 -15.758 1.00 71.22 C ATOM 780 CG PRO A 50 -19.222 -7.906 -16.749 1.00 30.44 C ATOM 781 CD PRO A 50 -18.557 -6.672 -17.336 1.00 14.13 C ATOM 0 HA PRO A 50 -20.920 -5.403 -15.436 1.00 31.12 H new ATOM 0 HB2 PRO A 50 -20.223 -8.014 -14.832 1.00 71.22 H new ATOM 0 HB3 PRO A 50 -21.280 -7.580 -16.161 1.00 71.22 H new ATOM 0 HG2 PRO A 50 -18.485 -8.537 -16.253 1.00 30.44 H new ATOM 0 HG3 PRO A 50 -19.677 -8.506 -17.537 1.00 30.44 H new ATOM 0 HD2 PRO A 50 -17.477 -6.698 -17.193 1.00 14.13 H new ATOM 0 HD3 PRO A 50 -18.734 -6.599 -18.409 1.00 14.13 H new ATOM 789 N MET A 51 -20.077 -5.724 -13.109 1.00 32.54 N ATOM 790 CA MET A 51 -19.543 -5.500 -11.776 1.00 33.01 C ATOM 791 C MET A 51 -18.455 -6.522 -11.442 1.00 45.11 C ATOM 792 O MET A 51 -18.548 -7.684 -11.833 1.00 72.33 O ATOM 793 CB MET A 51 -20.673 -5.604 -10.749 1.00 41.42 C ATOM 794 CG MET A 51 -20.153 -5.345 -9.334 1.00 24.33 C ATOM 795 SD MET A 51 -21.275 -6.043 -8.134 1.00 13.41 S ATOM 796 CE MET A 51 -22.769 -5.162 -8.558 1.00 4.40 C ATOM 0 H MET A 51 -21.084 -5.880 -13.144 1.00 32.54 H new ATOM 0 HA MET A 51 -19.102 -4.504 -11.745 1.00 33.01 H new ATOM 0 HB2 MET A 51 -21.456 -4.885 -10.990 1.00 41.42 H new ATOM 0 HB3 MET A 51 -21.124 -6.595 -10.799 1.00 41.42 H new ATOM 0 HG2 MET A 51 -19.162 -5.784 -9.216 1.00 24.33 H new ATOM 0 HG3 MET A 51 -20.049 -4.273 -9.166 1.00 24.33 H new ATOM 0 HE1 MET A 51 -23.608 -5.578 -8.000 1.00 4.40 H new ATOM 0 HE2 MET A 51 -22.653 -4.108 -8.307 1.00 4.40 H new ATOM 0 HE3 MET A 51 -22.959 -5.262 -9.627 1.00 4.40 H new ATOM 806 N GLY A 52 -17.447 -6.051 -10.722 1.00 64.25 N ATOM 807 CA GLY A 52 -16.341 -6.909 -10.332 1.00 32.44 C ATOM 808 C GLY A 52 -15.287 -6.983 -11.438 1.00 25.04 C ATOM 809 O GLY A 52 -14.234 -7.594 -11.257 1.00 52.22 O ATOM 0 H GLY A 52 -17.373 -5.086 -10.399 1.00 64.25 H new ATOM 0 HA2 GLY A 52 -15.887 -6.529 -9.417 1.00 32.44 H new ATOM 0 HA3 GLY A 52 -16.713 -7.910 -10.112 1.00 32.44 H new ATOM 813 N THR A 53 -15.605 -6.352 -12.558 1.00 73.02 N ATOM 814 CA THR A 53 -14.698 -6.338 -13.693 1.00 73.33 C ATOM 815 C THR A 53 -13.774 -5.121 -13.623 1.00 54.10 C ATOM 816 O THR A 53 -14.235 -3.983 -13.692 1.00 52.50 O ATOM 817 CB THR A 53 -15.539 -6.390 -14.971 1.00 21.33 C ATOM 818 OG1 THR A 53 -16.350 -7.550 -14.806 1.00 30.15 O ATOM 819 CG2 THR A 53 -14.699 -6.697 -16.212 1.00 40.33 C ATOM 0 H THR A 53 -16.479 -5.846 -12.704 1.00 73.02 H new ATOM 0 HA THR A 53 -14.040 -7.207 -13.684 1.00 73.33 H new ATOM 0 HB THR A 53 -16.053 -5.438 -15.106 1.00 21.33 H new ATOM 0 HG1 THR A 53 -17.241 -7.285 -14.495 1.00 30.15 H new ATOM 0 HG21 THR A 53 -15.344 -6.722 -17.091 1.00 40.33 H new ATOM 0 HG22 THR A 53 -13.942 -5.923 -16.340 1.00 40.33 H new ATOM 0 HG23 THR A 53 -14.212 -7.665 -16.091 1.00 40.33 H new ATOM 827 N THR A 54 -12.487 -5.402 -13.487 1.00 21.33 N ATOM 828 CA THR A 54 -11.494 -4.344 -13.406 1.00 71.43 C ATOM 829 C THR A 54 -11.686 -3.345 -14.548 1.00 52.24 C ATOM 830 O THR A 54 -12.056 -3.727 -15.657 1.00 62.55 O ATOM 831 CB THR A 54 -10.110 -4.995 -13.395 1.00 25.41 C ATOM 832 OG1 THR A 54 -10.131 -5.837 -12.246 1.00 32.35 O ATOM 833 CG2 THR A 54 -8.993 -3.992 -13.100 1.00 41.45 C ATOM 0 H THR A 54 -12.108 -6.347 -13.431 1.00 21.33 H new ATOM 0 HA THR A 54 -11.605 -3.766 -12.488 1.00 71.43 H new ATOM 0 HB THR A 54 -9.926 -5.471 -14.358 1.00 25.41 H new ATOM 0 HG1 THR A 54 -10.827 -5.530 -11.628 1.00 32.35 H new ATOM 0 HG21 THR A 54 -8.032 -4.506 -13.104 1.00 41.45 H new ATOM 0 HG22 THR A 54 -8.992 -3.214 -13.864 1.00 41.45 H new ATOM 0 HG23 THR A 54 -9.159 -3.540 -12.122 1.00 41.45 H new ATOM 841 N LEU A 55 -11.427 -2.083 -14.238 1.00 25.30 N ATOM 842 CA LEU A 55 -11.566 -1.026 -15.225 1.00 12.34 C ATOM 843 C LEU A 55 -10.227 -0.816 -15.935 1.00 32.54 C ATOM 844 O LEU A 55 -9.184 -0.737 -15.288 1.00 44.04 O ATOM 845 CB LEU A 55 -12.123 0.243 -14.575 1.00 62.11 C ATOM 846 CG LEU A 55 -12.984 1.134 -15.473 1.00 23.21 C ATOM 847 CD1 LEU A 55 -14.299 0.441 -15.833 1.00 14.11 C ATOM 848 CD2 LEU A 55 -13.214 2.502 -14.829 1.00 10.25 C ATOM 0 H LEU A 55 -11.122 -1.769 -13.317 1.00 25.30 H new ATOM 0 HA LEU A 55 -12.290 -1.311 -15.988 1.00 12.34 H new ATOM 0 HB2 LEU A 55 -12.717 -0.047 -13.708 1.00 62.11 H new ATOM 0 HB3 LEU A 55 -11.286 0.835 -14.204 1.00 62.11 H new ATOM 0 HG LEU A 55 -12.444 1.304 -16.405 1.00 23.21 H new ATOM 0 HD11 LEU A 55 -14.892 1.095 -16.472 1.00 14.11 H new ATOM 0 HD12 LEU A 55 -14.088 -0.488 -16.362 1.00 14.11 H new ATOM 0 HD13 LEU A 55 -14.856 0.221 -14.922 1.00 14.11 H new ATOM 0 HD21 LEU A 55 -13.829 3.116 -15.488 1.00 10.25 H new ATOM 0 HD22 LEU A 55 -13.723 2.373 -13.874 1.00 10.25 H new ATOM 0 HD23 LEU A 55 -12.255 2.993 -14.666 1.00 10.25 H new ATOM 860 N MET A 56 -10.301 -0.733 -17.255 1.00 25.21 N ATOM 861 CA MET A 56 -9.107 -0.535 -18.060 1.00 11.34 C ATOM 862 C MET A 56 -9.198 0.764 -18.864 1.00 24.04 C ATOM 863 O MET A 56 -10.291 1.274 -19.105 1.00 64.23 O ATOM 864 CB MET A 56 -8.934 -1.716 -19.016 1.00 23.30 C ATOM 865 CG MET A 56 -8.786 -3.029 -18.244 1.00 64.11 C ATOM 866 SD MET A 56 -7.063 -3.339 -17.892 1.00 15.04 S ATOM 867 CE MET A 56 -7.177 -3.798 -16.170 1.00 72.14 C ATOM 0 H MET A 56 -11.169 -0.799 -17.787 1.00 25.21 H new ATOM 0 HA MET A 56 -8.248 -0.468 -17.392 1.00 11.34 H new ATOM 0 HB2 MET A 56 -9.794 -1.777 -19.683 1.00 23.30 H new ATOM 0 HB3 MET A 56 -8.056 -1.557 -19.641 1.00 23.30 H new ATOM 0 HG2 MET A 56 -9.353 -2.980 -17.314 1.00 64.11 H new ATOM 0 HG3 MET A 56 -9.201 -3.852 -18.827 1.00 64.11 H new ATOM 0 HE1 MET A 56 -6.176 -3.853 -15.741 1.00 72.14 H new ATOM 0 HE2 MET A 56 -7.762 -3.051 -15.632 1.00 72.14 H new ATOM 0 HE3 MET A 56 -7.663 -4.770 -16.084 1.00 72.14 H new ATOM 877 N PRO A 57 -8.003 1.275 -19.266 1.00 54.20 N ATOM 878 CA PRO A 57 -7.937 2.505 -20.038 1.00 34.43 C ATOM 879 C PRO A 57 -8.363 2.265 -21.488 1.00 0.42 C ATOM 880 O PRO A 57 -8.535 3.213 -22.252 1.00 50.44 O ATOM 881 CB PRO A 57 -6.497 2.972 -19.911 1.00 23.02 C ATOM 882 CG PRO A 57 -5.702 1.755 -19.465 1.00 44.44 C ATOM 883 CD PRO A 57 -6.689 0.699 -18.998 1.00 71.32 C ATOM 0 HA PRO A 57 -8.623 3.269 -19.672 1.00 34.43 H new ATOM 0 HB2 PRO A 57 -6.125 3.355 -20.862 1.00 23.02 H new ATOM 0 HB3 PRO A 57 -6.411 3.782 -19.186 1.00 23.02 H new ATOM 0 HG2 PRO A 57 -5.095 1.374 -20.286 1.00 44.44 H new ATOM 0 HG3 PRO A 57 -5.017 2.021 -18.659 1.00 44.44 H new ATOM 0 HD2 PRO A 57 -6.550 -0.238 -19.537 1.00 71.32 H new ATOM 0 HD3 PRO A 57 -6.562 0.479 -17.938 1.00 71.32 H new ATOM 891 N ASP A 58 -8.521 0.993 -21.822 1.00 43.23 N ATOM 892 CA ASP A 58 -8.923 0.617 -23.167 1.00 50.31 C ATOM 893 C ASP A 58 -10.401 0.224 -23.161 1.00 75.51 C ATOM 894 O ASP A 58 -10.911 -0.306 -24.148 1.00 5.22 O ATOM 895 CB ASP A 58 -8.116 -0.582 -23.668 1.00 74.22 C ATOM 896 CG ASP A 58 -8.503 -1.086 -25.060 1.00 54.43 C ATOM 897 OD1 ASP A 58 -8.476 -2.295 -25.332 1.00 75.13 O ATOM 898 OD2 ASP A 58 -8.849 -0.166 -25.896 1.00 45.32 O ATOM 0 H ASP A 58 -8.378 0.210 -21.185 1.00 43.23 H new ATOM 0 HA ASP A 58 -8.746 1.469 -23.823 1.00 50.31 H new ATOM 0 HB2 ASP A 58 -7.060 -0.312 -23.676 1.00 74.22 H new ATOM 0 HB3 ASP A 58 -8.230 -1.400 -22.957 1.00 74.22 H new ATOM 904 N MET A 59 -11.049 0.497 -22.038 1.00 52.22 N ATOM 905 CA MET A 59 -12.459 0.178 -21.891 1.00 11.22 C ATOM 906 C MET A 59 -13.282 1.440 -21.625 1.00 51.43 C ATOM 907 O MET A 59 -14.469 1.358 -21.315 1.00 34.24 O ATOM 908 CB MET A 59 -12.642 -0.804 -20.732 1.00 0.22 C ATOM 909 CG MET A 59 -12.185 -2.210 -21.127 1.00 51.51 C ATOM 910 SD MET A 59 -12.865 -3.413 -19.997 1.00 43.41 S ATOM 911 CE MET A 59 -12.432 -2.655 -18.440 1.00 42.41 C ATOM 0 H MET A 59 -10.624 0.936 -21.221 1.00 52.22 H new ATOM 0 HA MET A 59 -12.809 -0.272 -22.820 1.00 11.22 H new ATOM 0 HB2 MET A 59 -12.073 -0.462 -19.868 1.00 0.22 H new ATOM 0 HB3 MET A 59 -13.690 -0.829 -20.434 1.00 0.22 H new ATOM 0 HG2 MET A 59 -12.506 -2.433 -22.145 1.00 51.51 H new ATOM 0 HG3 MET A 59 -11.096 -2.264 -21.117 1.00 51.51 H new ATOM 0 HE1 MET A 59 -13.014 -3.111 -17.639 1.00 42.41 H new ATOM 0 HE2 MET A 59 -11.370 -2.804 -18.246 1.00 42.41 H new ATOM 0 HE3 MET A 59 -12.647 -1.587 -18.483 1.00 42.41 H new ATOM 921 N VAL A 60 -12.619 2.580 -21.758 1.00 24.45 N ATOM 922 CA VAL A 60 -13.274 3.857 -21.536 1.00 2.41 C ATOM 923 C VAL A 60 -13.117 4.729 -22.783 1.00 42.32 C ATOM 924 O VAL A 60 -12.018 4.859 -23.320 1.00 63.21 O ATOM 925 CB VAL A 60 -12.720 4.517 -20.272 1.00 4.34 C ATOM 926 CG1 VAL A 60 -13.434 5.840 -19.985 1.00 62.32 C ATOM 927 CG2 VAL A 60 -12.815 3.572 -19.073 1.00 31.44 C ATOM 0 H VAL A 60 -11.635 2.645 -22.017 1.00 24.45 H new ATOM 0 HA VAL A 60 -14.342 3.715 -21.371 1.00 2.41 H new ATOM 0 HB VAL A 60 -11.666 4.736 -20.444 1.00 4.34 H new ATOM 0 HG11 VAL A 60 -13.021 6.288 -19.081 1.00 62.32 H new ATOM 0 HG12 VAL A 60 -13.291 6.520 -20.825 1.00 62.32 H new ATOM 0 HG13 VAL A 60 -14.499 5.656 -19.844 1.00 62.32 H new ATOM 0 HG21 VAL A 60 -12.414 4.066 -18.188 1.00 31.44 H new ATOM 0 HG22 VAL A 60 -13.858 3.307 -18.900 1.00 31.44 H new ATOM 0 HG23 VAL A 60 -12.240 2.668 -19.276 1.00 31.44 H new ATOM 937 N LYS A 61 -14.232 5.305 -23.208 1.00 60.21 N ATOM 938 CA LYS A 61 -14.232 6.161 -24.382 1.00 71.23 C ATOM 939 C LYS A 61 -13.835 7.581 -23.973 1.00 61.51 C ATOM 940 O LYS A 61 -14.108 8.007 -22.852 1.00 71.41 O ATOM 941 CB LYS A 61 -15.580 6.083 -25.102 1.00 62.43 C ATOM 942 CG LYS A 61 -16.312 4.784 -24.756 1.00 43.14 C ATOM 943 CD LYS A 61 -17.106 4.266 -25.957 1.00 61.11 C ATOM 944 CE LYS A 61 -18.560 3.987 -25.573 1.00 74.21 C ATOM 945 NZ LYS A 61 -19.038 2.745 -26.221 1.00 32.22 N ATOM 0 H LYS A 61 -15.142 5.196 -22.760 1.00 60.21 H new ATOM 0 HA LYS A 61 -13.491 5.818 -25.103 1.00 71.23 H new ATOM 0 HB2 LYS A 61 -16.196 6.937 -24.822 1.00 62.43 H new ATOM 0 HB3 LYS A 61 -15.425 6.141 -26.179 1.00 62.43 H new ATOM 0 HG2 LYS A 61 -15.592 4.030 -24.439 1.00 43.14 H new ATOM 0 HG3 LYS A 61 -16.986 4.954 -23.916 1.00 43.14 H new ATOM 0 HD2 LYS A 61 -17.073 4.999 -26.763 1.00 61.11 H new ATOM 0 HD3 LYS A 61 -16.645 3.354 -26.337 1.00 61.11 H new ATOM 0 HE2 LYS A 61 -18.645 3.895 -24.490 1.00 74.21 H new ATOM 0 HE3 LYS A 61 -19.189 4.826 -25.872 1.00 74.21 H new ATOM 0 HZ1 LYS A 61 -19.978 2.909 -26.635 1.00 32.22 H new ATOM 0 HZ2 LYS A 61 -18.373 2.466 -26.971 1.00 32.22 H new ATOM 0 HZ3 LYS A 61 -19.100 1.986 -25.513 1.00 32.22 H new ATOM 958 N GLY A 62 -13.196 8.274 -24.904 1.00 73.44 N ATOM 959 CA GLY A 62 -12.759 9.637 -24.655 1.00 23.54 C ATOM 960 C GLY A 62 -11.749 9.686 -23.507 1.00 4.55 C ATOM 961 O GLY A 62 -11.433 10.762 -22.999 1.00 61.41 O ATOM 0 H GLY A 62 -12.970 7.917 -25.832 1.00 73.44 H new ATOM 0 HA2 GLY A 62 -12.309 10.050 -25.558 1.00 23.54 H new ATOM 0 HA3 GLY A 62 -13.620 10.261 -24.414 1.00 23.54 H new ATOM 965 N TYR A 63 -11.270 8.510 -23.130 1.00 63.25 N ATOM 966 CA TYR A 63 -10.302 8.406 -22.052 1.00 21.23 C ATOM 967 C TYR A 63 -8.893 8.743 -22.544 1.00 51.05 C ATOM 968 O TYR A 63 -8.683 8.955 -23.738 1.00 12.12 O ATOM 969 CB TYR A 63 -10.334 6.946 -21.596 1.00 21.32 C ATOM 970 CG TYR A 63 -9.352 6.625 -20.467 1.00 71.52 C ATOM 971 CD1 TYR A 63 -8.064 6.229 -20.765 1.00 3.10 C ATOM 972 CD2 TYR A 63 -9.755 6.730 -19.151 1.00 43.34 C ATOM 973 CE1 TYR A 63 -7.140 5.927 -19.703 1.00 23.23 C ATOM 974 CE2 TYR A 63 -8.831 6.428 -18.089 1.00 43.02 C ATOM 975 CZ TYR A 63 -7.569 6.041 -18.417 1.00 43.33 C ATOM 976 OH TYR A 63 -6.696 5.756 -17.414 1.00 70.20 O ATOM 0 H TYR A 63 -11.535 7.620 -23.552 1.00 63.25 H new ATOM 0 HA TYR A 63 -10.547 9.101 -21.249 1.00 21.23 H new ATOM 0 HB2 TYR A 63 -11.344 6.701 -21.266 1.00 21.32 H new ATOM 0 HB3 TYR A 63 -10.113 6.305 -22.449 1.00 21.32 H new ATOM 0 HD1 TYR A 63 -7.749 6.146 -21.795 1.00 3.10 H new ATOM 0 HD2 TYR A 63 -10.763 7.039 -18.918 1.00 43.34 H new ATOM 0 HE1 TYR A 63 -6.129 5.617 -19.922 1.00 23.23 H new ATOM 0 HE2 TYR A 63 -9.133 6.507 -17.055 1.00 43.02 H new ATOM 0 HH TYR A 63 -6.971 6.224 -16.598 1.00 70.20 H new ATOM 986 N ALA A 64 -7.964 8.782 -21.601 1.00 12.14 N ATOM 987 CA ALA A 64 -6.581 9.090 -21.924 1.00 34.02 C ATOM 988 C ALA A 64 -5.771 9.196 -20.630 1.00 72.52 C ATOM 989 O ALA A 64 -6.332 9.421 -19.559 1.00 1.00 O ATOM 990 CB ALA A 64 -6.525 10.374 -22.754 1.00 4.03 C ATOM 0 H ALA A 64 -8.142 8.605 -20.612 1.00 12.14 H new ATOM 0 HA ALA A 64 -6.140 8.294 -22.524 1.00 34.02 H new ATOM 0 HB1 ALA A 64 -5.488 10.606 -22.997 1.00 4.03 H new ATOM 0 HB2 ALA A 64 -7.091 10.237 -23.675 1.00 4.03 H new ATOM 0 HB3 ALA A 64 -6.956 11.196 -22.182 1.00 4.03 H new ATOM 996 N PRO A 65 -4.430 9.023 -20.776 1.00 71.03 N ATOM 997 CA PRO A 65 -3.537 9.097 -19.632 1.00 71.55 C ATOM 998 C PRO A 65 -3.337 10.546 -19.185 1.00 41.04 C ATOM 999 O PRO A 65 -4.124 11.423 -19.539 1.00 21.32 O ATOM 1000 CB PRO A 65 -2.250 8.434 -20.095 1.00 44.44 C ATOM 1001 CG PRO A 65 -2.305 8.432 -21.614 1.00 43.44 C ATOM 1002 CD PRO A 65 -3.731 8.754 -22.030 1.00 0.35 C ATOM 0 HA PRO A 65 -3.936 8.591 -18.753 1.00 71.55 H new ATOM 0 HB2 PRO A 65 -1.378 8.981 -19.737 1.00 44.44 H new ATOM 0 HB3 PRO A 65 -2.172 7.419 -19.706 1.00 44.44 H new ATOM 0 HG2 PRO A 65 -1.613 9.169 -22.022 1.00 43.44 H new ATOM 0 HG3 PRO A 65 -2.003 7.460 -22.005 1.00 43.44 H new ATOM 0 HD2 PRO A 65 -3.764 9.617 -22.695 1.00 0.35 H new ATOM 0 HD3 PRO A 65 -4.185 7.921 -22.566 1.00 0.35 H new