USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=20 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 -153:sc= -1.91 USER MOD Set 1.2: A 21 MET CE :methyl -133:sc= -2.62! (180deg=-7.87!) USER MOD Set 2.1: A 14 ASN :FLIP amide:sc= -1.38 F(o=-4,f=-1.2) USER MOD Set 2.2: A 61 LYS NZ :NH3+ 142:sc= 0.184 (180deg=0) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.93! C(o=-1.6!,f=-11!) USER MOD Set 3.2: A 4 SER OG : rot 1:sc= 0.364 USER MOD Single : A 9 GLN : amide:sc= -3.63 X(o=-3.6,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot -60:sc= -2.42 USER MOD Single : A 22 MET CE :methyl -159:sc= -3.95 (180deg=-4.43!) USER MOD Single : A 23 THR OG1 : rot -114:sc= 0.296! USER MOD Single : A 24 THR OG1 : rot 91:sc= 0.747 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0127 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 42 SER OG : rot -73:sc= 0.933 USER MOD Single : A 43 MET CE :methyl -136:sc= -5.71! (180deg=-11.9!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -3.66! C(o=-3.7!,f=-4.3!) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.996 F(o=-2.3!,f=-1) USER MOD Single : A 51 MET CE :methyl 172:sc= -3.45! (180deg=-3.75!) USER MOD Single : A 53 THR OG1 : rot 101:sc= 0.145 USER MOD Single : A 54 THR OG1 : rot 158:sc= -5.37! USER MOD Single : A 56 MET CE :methyl -162:sc= -4.8! (180deg=-5.6!) USER MOD Single : A 59 MET CE :methyl -130:sc= -5.22! (180deg=-5.99!) USER MOD Single : A 63 TYR OH : rot -37:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN A 2 -1.350 -1.101 -5.162 1.00 22.23 N ATOM 33 CA GLN A 2 -1.909 -0.523 -6.372 1.00 63.41 C ATOM 34 C GLN A 2 -3.418 -0.766 -6.428 1.00 73.53 C ATOM 35 O GLN A 2 -3.863 -1.906 -6.563 1.00 45.52 O ATOM 36 CB GLN A 2 -1.217 -1.082 -7.617 1.00 23.52 C ATOM 37 CG GLN A 2 -1.405 -0.149 -8.814 1.00 65.15 C ATOM 38 CD GLN A 2 -2.875 0.242 -8.980 1.00 25.24 C ATOM 39 OE1 GLN A 2 -3.742 -0.586 -9.204 1.00 14.12 O ATOM 40 NE2 GLN A 2 -3.105 1.546 -8.857 1.00 24.04 N ATOM 0 HA GLN A 2 -1.734 0.553 -6.352 1.00 63.41 H new ATOM 0 HB2 GLN A 2 -0.154 -1.214 -7.418 1.00 23.52 H new ATOM 0 HB3 GLN A 2 -1.622 -2.066 -7.852 1.00 23.52 H new ATOM 0 HG2 GLN A 2 -0.800 0.747 -8.679 1.00 65.15 H new ATOM 0 HG3 GLN A 2 -1.051 -0.639 -9.721 1.00 65.15 H new ATOM 0 HE21 GLN A 2 -2.332 2.185 -8.669 1.00 24.04 H new ATOM 0 HE22 GLN A 2 -4.054 1.907 -8.950 1.00 24.04 H new ATOM 49 N GLU A 3 -4.165 0.323 -6.322 1.00 72.40 N ATOM 50 CA GLU A 3 -5.616 0.242 -6.359 1.00 45.01 C ATOM 51 C GLU A 3 -6.135 0.655 -7.738 1.00 11.45 C ATOM 52 O GLU A 3 -6.026 1.819 -8.123 1.00 34.45 O ATOM 53 CB GLU A 3 -6.241 1.100 -5.258 1.00 3.24 C ATOM 54 CG GLU A 3 -6.607 0.249 -4.041 1.00 34.55 C ATOM 55 CD GLU A 3 -7.613 0.976 -3.145 1.00 61.34 C ATOM 56 OE1 GLU A 3 -7.458 2.179 -2.889 1.00 50.03 O ATOM 57 OE2 GLU A 3 -8.584 0.246 -2.711 1.00 61.32 O ATOM 0 H GLU A 3 -3.793 1.266 -6.210 1.00 72.40 H new ATOM 0 HA GLU A 3 -5.908 -0.792 -6.177 1.00 45.01 H new ATOM 0 HB2 GLU A 3 -5.543 1.883 -4.962 1.00 3.24 H new ATOM 0 HB3 GLU A 3 -7.133 1.596 -5.641 1.00 3.24 H new ATOM 0 HG2 GLU A 3 -7.028 -0.701 -4.370 1.00 34.55 H new ATOM 0 HG3 GLU A 3 -5.707 0.018 -3.471 1.00 34.55 H new ATOM 65 N SER A 4 -6.689 -0.320 -8.443 1.00 45.00 N ATOM 66 CA SER A 4 -7.225 -0.072 -9.770 1.00 72.04 C ATOM 67 C SER A 4 -8.749 0.053 -9.704 1.00 24.21 C ATOM 68 O SER A 4 -9.384 -0.523 -8.822 1.00 54.03 O ATOM 69 CB SER A 4 -6.826 -1.184 -10.742 1.00 44.25 C ATOM 70 OG SER A 4 -5.423 -1.437 -10.717 1.00 35.03 O ATOM 0 H SER A 4 -6.778 -1.283 -8.120 1.00 45.00 H new ATOM 0 HA SER A 4 -6.805 0.864 -10.139 1.00 72.04 H new ATOM 0 HB2 SER A 4 -7.364 -2.098 -10.488 1.00 44.25 H new ATOM 0 HB3 SER A 4 -7.127 -0.907 -11.753 1.00 44.25 H new ATOM 0 HG SER A 4 -4.995 -0.845 -10.063 1.00 35.03 H new ATOM 76 N VAL A 5 -9.290 0.809 -10.648 1.00 32.52 N ATOM 77 CA VAL A 5 -10.727 1.016 -10.708 1.00 10.34 C ATOM 78 C VAL A 5 -11.423 -0.327 -10.932 1.00 34.53 C ATOM 79 O VAL A 5 -10.991 -1.124 -11.763 1.00 43.13 O ATOM 80 CB VAL A 5 -11.062 2.050 -11.785 1.00 1.13 C ATOM 81 CG1 VAL A 5 -12.574 2.150 -11.998 1.00 23.04 C ATOM 82 CG2 VAL A 5 -10.465 3.416 -11.438 1.00 74.32 C ATOM 0 H VAL A 5 -8.759 1.286 -11.377 1.00 32.52 H new ATOM 0 HA VAL A 5 -11.094 1.419 -9.764 1.00 10.34 H new ATOM 0 HB VAL A 5 -10.614 1.716 -12.721 1.00 1.13 H new ATOM 0 HG11 VAL A 5 -12.785 2.892 -12.768 1.00 23.04 H new ATOM 0 HG12 VAL A 5 -12.962 1.181 -12.312 1.00 23.04 H new ATOM 0 HG13 VAL A 5 -13.054 2.449 -11.066 1.00 23.04 H new ATOM 0 HG21 VAL A 5 -10.718 4.133 -12.219 1.00 74.32 H new ATOM 0 HG22 VAL A 5 -10.870 3.759 -10.486 1.00 74.32 H new ATOM 0 HG23 VAL A 5 -9.381 3.330 -11.361 1.00 74.32 H new ATOM 92 N VAL A 6 -12.490 -0.538 -10.175 1.00 33.20 N ATOM 93 CA VAL A 6 -13.251 -1.772 -10.280 1.00 42.15 C ATOM 94 C VAL A 6 -14.741 -1.440 -10.388 1.00 25.04 C ATOM 95 O VAL A 6 -15.283 -0.727 -9.545 1.00 35.21 O ATOM 96 CB VAL A 6 -12.926 -2.689 -9.100 1.00 31.41 C ATOM 97 CG1 VAL A 6 -13.674 -4.019 -9.217 1.00 1.00 C ATOM 98 CG2 VAL A 6 -11.418 -2.917 -8.981 1.00 62.13 C ATOM 0 H VAL A 6 -12.846 0.125 -9.486 1.00 33.20 H new ATOM 0 HA VAL A 6 -12.974 -2.316 -11.183 1.00 42.15 H new ATOM 0 HB VAL A 6 -13.262 -2.194 -8.189 1.00 31.41 H new ATOM 0 HG11 VAL A 6 -13.425 -4.652 -8.366 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -14.748 -3.833 -9.229 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -13.382 -4.521 -10.140 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -11.215 -3.572 -8.134 1.00 62.13 H new ATOM 0 HG22 VAL A 6 -11.047 -3.380 -9.895 1.00 62.13 H new ATOM 0 HG23 VAL A 6 -10.916 -1.961 -8.829 1.00 62.13 H new ATOM 108 N ALA A 7 -15.359 -1.973 -11.431 1.00 13.21 N ATOM 109 CA ALA A 7 -16.776 -1.742 -11.659 1.00 64.21 C ATOM 110 C ALA A 7 -17.547 -2.011 -10.365 1.00 43.02 C ATOM 111 O ALA A 7 -17.736 -3.163 -9.979 1.00 62.42 O ATOM 112 CB ALA A 7 -17.256 -2.619 -12.817 1.00 21.50 C ATOM 0 H ALA A 7 -14.905 -2.564 -12.128 1.00 13.21 H new ATOM 0 HA ALA A 7 -16.956 -0.704 -11.940 1.00 64.21 H new ATOM 0 HB1 ALA A 7 -18.318 -2.446 -12.988 1.00 21.50 H new ATOM 0 HB2 ALA A 7 -16.698 -2.368 -13.719 1.00 21.50 H new ATOM 0 HB3 ALA A 7 -17.094 -3.668 -12.570 1.00 21.50 H new ATOM 118 N ALA A 8 -17.971 -0.928 -9.731 1.00 1.10 N ATOM 119 CA ALA A 8 -18.717 -1.032 -8.489 1.00 31.35 C ATOM 120 C ALA A 8 -20.038 -1.758 -8.751 1.00 71.15 C ATOM 121 O ALA A 8 -20.595 -2.386 -7.852 1.00 53.32 O ATOM 122 CB ALA A 8 -18.926 0.364 -7.900 1.00 14.33 C ATOM 0 H ALA A 8 -17.812 0.026 -10.054 1.00 1.10 H new ATOM 0 HA ALA A 8 -18.160 -1.615 -7.755 1.00 31.35 H new ATOM 0 HB1 ALA A 8 -19.486 0.286 -6.968 1.00 14.33 H new ATOM 0 HB2 ALA A 8 -17.958 0.825 -7.704 1.00 14.33 H new ATOM 0 HB3 ALA A 8 -19.483 0.978 -8.608 1.00 14.33 H new ATOM 128 N GLN A 9 -20.501 -1.648 -9.988 1.00 63.41 N ATOM 129 CA GLN A 9 -21.746 -2.286 -10.381 1.00 22.52 C ATOM 130 C GLN A 9 -21.771 -2.515 -11.893 1.00 60.24 C ATOM 131 O GLN A 9 -20.886 -2.049 -12.610 1.00 34.40 O ATOM 132 CB GLN A 9 -22.952 -1.459 -9.931 1.00 45.02 C ATOM 133 CG GLN A 9 -22.634 0.037 -9.969 1.00 14.41 C ATOM 134 CD GLN A 9 -23.813 0.861 -9.444 1.00 65.25 C ATOM 135 OE1 GLN A 9 -23.906 1.181 -8.271 1.00 32.42 O ATOM 136 NE2 GLN A 9 -24.704 1.185 -10.377 1.00 44.21 N ATOM 0 H GLN A 9 -20.036 -1.126 -10.731 1.00 63.41 H new ATOM 0 HA GLN A 9 -21.807 -3.255 -9.886 1.00 22.52 H new ATOM 0 HB2 GLN A 9 -23.804 -1.670 -10.577 1.00 45.02 H new ATOM 0 HB3 GLN A 9 -23.239 -1.748 -8.920 1.00 45.02 H new ATOM 0 HG2 GLN A 9 -21.748 0.240 -9.368 1.00 14.41 H new ATOM 0 HG3 GLN A 9 -22.402 0.337 -10.991 1.00 14.41 H new ATOM 0 HE21 GLN A 9 -24.565 0.884 -11.342 1.00 44.21 H new ATOM 0 HE22 GLN A 9 -25.527 1.734 -10.128 1.00 44.21 H new ATOM 145 N LEU A 10 -22.794 -3.232 -12.334 1.00 70.42 N ATOM 146 CA LEU A 10 -22.946 -3.529 -13.749 1.00 11.44 C ATOM 147 C LEU A 10 -22.828 -2.232 -14.552 1.00 70.03 C ATOM 148 O LEU A 10 -23.466 -1.233 -14.224 1.00 34.45 O ATOM 149 CB LEU A 10 -24.249 -4.291 -13.999 1.00 64.14 C ATOM 150 CG LEU A 10 -24.511 -4.713 -15.446 1.00 62.35 C ATOM 151 CD1 LEU A 10 -23.717 -5.972 -15.803 1.00 14.13 C ATOM 152 CD2 LEU A 10 -26.009 -4.888 -15.704 1.00 22.02 C ATOM 0 H LEU A 10 -23.526 -3.616 -11.737 1.00 70.42 H new ATOM 0 HA LEU A 10 -22.148 -4.189 -14.089 1.00 11.44 H new ATOM 0 HB2 LEU A 10 -24.250 -5.185 -13.375 1.00 64.14 H new ATOM 0 HB3 LEU A 10 -25.080 -3.669 -13.666 1.00 64.14 H new ATOM 0 HG LEU A 10 -24.162 -3.916 -16.102 1.00 62.35 H new ATOM 0 HD11 LEU A 10 -23.922 -6.250 -16.837 1.00 14.13 H new ATOM 0 HD12 LEU A 10 -22.651 -5.776 -15.684 1.00 14.13 H new ATOM 0 HD13 LEU A 10 -24.012 -6.788 -15.143 1.00 14.13 H new ATOM 0 HD21 LEU A 10 -26.167 -5.188 -16.740 1.00 22.02 H new ATOM 0 HD22 LEU A 10 -26.405 -5.656 -15.039 1.00 22.02 H new ATOM 0 HD23 LEU A 10 -26.523 -3.945 -15.517 1.00 22.02 H new ATOM 164 N ILE A 11 -22.007 -2.290 -15.591 1.00 1.45 N ATOM 165 CA ILE A 11 -21.797 -1.132 -16.444 1.00 30.42 C ATOM 166 C ILE A 11 -21.829 -1.572 -17.909 1.00 2.11 C ATOM 167 O ILE A 11 -20.865 -2.151 -18.408 1.00 51.42 O ATOM 168 CB ILE A 11 -20.512 -0.401 -16.049 1.00 33.43 C ATOM 169 CG1 ILE A 11 -20.623 0.178 -14.637 1.00 12.10 C ATOM 170 CG2 ILE A 11 -20.151 0.669 -17.081 1.00 23.42 C ATOM 171 CD1 ILE A 11 -19.255 0.223 -13.954 1.00 20.14 C ATOM 0 H ILE A 11 -21.480 -3.120 -15.861 1.00 1.45 H new ATOM 0 HA ILE A 11 -22.601 -0.409 -16.310 1.00 30.42 H new ATOM 0 HB ILE A 11 -19.697 -1.124 -16.037 1.00 33.43 H new ATOM 0 HG12 ILE A 11 -21.043 1.183 -14.684 1.00 12.10 H new ATOM 0 HG13 ILE A 11 -21.309 -0.427 -14.045 1.00 12.10 H new ATOM 0 HG21 ILE A 11 -19.234 1.174 -16.776 1.00 23.42 H new ATOM 0 HG22 ILE A 11 -20.002 0.201 -18.054 1.00 23.42 H new ATOM 0 HG23 ILE A 11 -20.960 1.396 -17.149 1.00 23.42 H new ATOM 0 HD11 ILE A 11 -19.362 0.639 -12.952 1.00 20.14 H new ATOM 0 HD12 ILE A 11 -18.849 -0.786 -13.887 1.00 20.14 H new ATOM 0 HD13 ILE A 11 -18.578 0.849 -14.536 1.00 20.14 H new ATOM 183 N PRO A 12 -22.977 -1.273 -18.574 1.00 44.40 N ATOM 184 CA PRO A 12 -23.147 -1.630 -19.972 1.00 23.41 C ATOM 185 C PRO A 12 -22.338 -0.700 -20.878 1.00 60.24 C ATOM 186 O PRO A 12 -21.759 0.279 -20.411 1.00 11.13 O ATOM 187 CB PRO A 12 -24.644 -1.548 -20.220 1.00 0.51 C ATOM 188 CG PRO A 12 -25.207 -0.701 -19.090 1.00 34.52 C ATOM 189 CD PRO A 12 -24.139 -0.588 -18.015 1.00 23.10 C ATOM 0 HA PRO A 12 -22.774 -2.629 -20.200 1.00 23.41 H new ATOM 0 HB2 PRO A 12 -24.855 -1.097 -21.189 1.00 0.51 H new ATOM 0 HB3 PRO A 12 -25.094 -2.541 -20.226 1.00 0.51 H new ATOM 0 HG2 PRO A 12 -25.486 0.287 -19.456 1.00 34.52 H new ATOM 0 HG3 PRO A 12 -26.110 -1.157 -18.684 1.00 34.52 H new ATOM 0 HD2 PRO A 12 -23.913 0.454 -17.789 1.00 23.10 H new ATOM 0 HD3 PRO A 12 -24.463 -1.053 -17.084 1.00 23.10 H new ATOM 197 N ILE A 13 -22.324 -1.039 -22.159 1.00 72.31 N ATOM 198 CA ILE A 13 -21.596 -0.247 -23.135 1.00 53.44 C ATOM 199 C ILE A 13 -22.296 1.102 -23.315 1.00 12.01 C ATOM 200 O ILE A 13 -23.519 1.160 -23.436 1.00 21.43 O ATOM 201 CB ILE A 13 -21.424 -1.028 -24.439 1.00 70.42 C ATOM 202 CG1 ILE A 13 -20.550 -0.256 -25.430 1.00 74.41 C ATOM 203 CG2 ILE A 13 -22.782 -1.399 -25.040 1.00 24.03 C ATOM 204 CD1 ILE A 13 -19.680 -1.209 -26.252 1.00 20.42 C ATOM 0 H ILE A 13 -22.806 -1.852 -22.543 1.00 72.31 H new ATOM 0 HA ILE A 13 -20.587 -0.039 -22.779 1.00 53.44 H new ATOM 0 HB ILE A 13 -20.907 -1.960 -24.212 1.00 70.42 H new ATOM 0 HG12 ILE A 13 -21.182 0.332 -26.096 1.00 74.41 H new ATOM 0 HG13 ILE A 13 -19.916 0.447 -24.890 1.00 74.41 H new ATOM 0 HG21 ILE A 13 -22.631 -1.953 -25.966 1.00 24.03 H new ATOM 0 HG22 ILE A 13 -23.336 -2.017 -24.333 1.00 24.03 H new ATOM 0 HG23 ILE A 13 -23.348 -0.491 -25.249 1.00 24.03 H new ATOM 0 HD11 ILE A 13 -19.069 -0.635 -26.948 1.00 20.42 H new ATOM 0 HD12 ILE A 13 -19.032 -1.778 -25.585 1.00 20.42 H new ATOM 0 HD13 ILE A 13 -20.318 -1.895 -26.810 1.00 20.42 H new ATOM 216 N ASN A 14 -21.491 2.154 -23.327 1.00 24.23 N ATOM 217 CA ASN A 14 -22.017 3.498 -23.489 1.00 53.24 C ATOM 218 C ASN A 14 -22.683 3.942 -22.185 1.00 74.44 C ATOM 219 O ASN A 14 -23.650 4.702 -22.205 1.00 71.12 O ATOM 220 CB ASN A 14 -23.070 3.547 -24.598 1.00 72.34 C ATOM 221 CG ASN A 14 -22.647 2.691 -25.794 1.00 41.42 C ATOM 222 OD1 ASN A 14 -21.335 2.679 -26.013 1.00 44.25 O flip ATOM 223 ND2 ASN A 14 -23.458 2.083 -26.473 1.00 31.42 N flip ATOM 0 H ASN A 14 -20.477 2.102 -23.227 1.00 24.23 H new ATOM 0 HA ASN A 14 -21.187 4.155 -23.749 1.00 53.24 H new ATOM 0 HB2 ASN A 14 -24.026 3.193 -24.213 1.00 72.34 H new ATOM 0 HB3 ASN A 14 -23.218 4.578 -24.919 1.00 72.34 H new ATOM 0 HD21 ASN A 14 -24.452 2.136 -26.249 1.00 31.42 H new ATOM 0 HD22 ASN A 14 -23.142 1.522 -27.264 1.00 31.42 H new ATOM 230 N THR A 15 -22.140 3.447 -21.083 1.00 1.42 N ATOM 231 CA THR A 15 -22.669 3.783 -19.772 1.00 14.10 C ATOM 232 C THR A 15 -21.785 4.830 -19.091 1.00 63.55 C ATOM 233 O THR A 15 -20.661 4.531 -18.690 1.00 0.20 O ATOM 234 CB THR A 15 -22.804 2.487 -18.970 1.00 41.02 C ATOM 235 OG1 THR A 15 -23.883 1.801 -19.598 1.00 74.22 O ATOM 236 CG2 THR A 15 -23.297 2.730 -17.542 1.00 52.15 C ATOM 0 H THR A 15 -21.339 2.816 -21.071 1.00 1.42 H new ATOM 0 HA THR A 15 -23.656 4.239 -19.849 1.00 14.10 H new ATOM 0 HB THR A 15 -21.841 1.978 -18.939 1.00 41.02 H new ATOM 0 HG1 THR A 15 -24.693 2.350 -19.547 1.00 74.22 H new ATOM 0 HG21 THR A 15 -23.375 1.778 -17.017 1.00 52.15 H new ATOM 0 HG22 THR A 15 -22.592 3.376 -17.019 1.00 52.15 H new ATOM 0 HG23 THR A 15 -24.275 3.209 -17.572 1.00 52.15 H new ATOM 244 N ALA A 16 -22.325 6.034 -18.983 1.00 11.33 N ATOM 245 CA ALA A 16 -21.599 7.127 -18.358 1.00 21.33 C ATOM 246 C ALA A 16 -21.145 6.698 -16.961 1.00 4.10 C ATOM 247 O ALA A 16 -21.961 6.575 -16.049 1.00 51.32 O ATOM 248 CB ALA A 16 -22.483 8.375 -18.326 1.00 4.21 C ATOM 0 H ALA A 16 -23.257 6.278 -19.318 1.00 11.33 H new ATOM 0 HA ALA A 16 -20.707 7.374 -18.934 1.00 21.33 H new ATOM 0 HB1 ALA A 16 -21.938 9.195 -17.857 1.00 4.21 H new ATOM 0 HB2 ALA A 16 -22.754 8.655 -19.344 1.00 4.21 H new ATOM 0 HB3 ALA A 16 -23.387 8.166 -17.754 1.00 4.21 H new ATOM 254 N LEU A 17 -19.843 6.482 -16.837 1.00 53.41 N ATOM 255 CA LEU A 17 -19.271 6.070 -15.567 1.00 5.21 C ATOM 256 C LEU A 17 -19.640 7.093 -14.490 1.00 62.42 C ATOM 257 O LEU A 17 -19.763 8.283 -14.775 1.00 61.23 O ATOM 258 CB LEU A 17 -17.764 5.842 -15.707 1.00 72.23 C ATOM 259 CG LEU A 17 -17.342 4.714 -16.651 1.00 21.33 C ATOM 260 CD1 LEU A 17 -15.849 4.800 -16.975 1.00 33.01 C ATOM 261 CD2 LEU A 17 -17.726 3.348 -16.078 1.00 71.34 C ATOM 0 H LEU A 17 -19.169 6.585 -17.595 1.00 53.41 H new ATOM 0 HA LEU A 17 -19.688 5.113 -15.254 1.00 5.21 H new ATOM 0 HB2 LEU A 17 -17.307 6.769 -16.053 1.00 72.23 H new ATOM 0 HB3 LEU A 17 -17.354 5.634 -14.718 1.00 72.23 H new ATOM 0 HG LEU A 17 -17.883 4.834 -17.590 1.00 21.33 H new ATOM 0 HD11 LEU A 17 -15.575 3.987 -17.647 1.00 33.01 H new ATOM 0 HD12 LEU A 17 -15.635 5.755 -17.455 1.00 33.01 H new ATOM 0 HD13 LEU A 17 -15.272 4.719 -16.054 1.00 33.01 H new ATOM 0 HD21 LEU A 17 -17.415 2.564 -16.768 1.00 71.34 H new ATOM 0 HD22 LEU A 17 -17.231 3.204 -15.118 1.00 71.34 H new ATOM 0 HD23 LEU A 17 -18.806 3.302 -15.940 1.00 71.34 H new ATOM 273 N THR A 18 -19.806 6.591 -13.275 1.00 72.13 N ATOM 274 CA THR A 18 -20.159 7.446 -12.154 1.00 60.34 C ATOM 275 C THR A 18 -19.461 6.969 -10.879 1.00 62.55 C ATOM 276 O THR A 18 -18.997 5.831 -10.810 1.00 10.42 O ATOM 277 CB THR A 18 -21.684 7.469 -12.040 1.00 14.25 C ATOM 278 OG1 THR A 18 -22.060 6.097 -12.118 1.00 24.34 O ATOM 279 CG2 THR A 18 -22.354 8.108 -13.258 1.00 43.30 C ATOM 0 H THR A 18 -19.703 5.603 -13.042 1.00 72.13 H new ATOM 0 HA THR A 18 -19.815 8.468 -12.312 1.00 60.34 H new ATOM 0 HB THR A 18 -21.971 8.014 -11.141 1.00 14.25 H new ATOM 0 HG1 THR A 18 -22.969 6.027 -12.477 1.00 24.34 H new ATOM 0 HG21 THR A 18 -23.436 8.098 -13.125 1.00 43.30 H new ATOM 0 HG22 THR A 18 -22.011 9.137 -13.364 1.00 43.30 H new ATOM 0 HG23 THR A 18 -22.094 7.544 -14.154 1.00 43.30 H new ATOM 287 N LEU A 19 -19.408 7.862 -9.902 1.00 71.43 N ATOM 288 CA LEU A 19 -18.774 7.546 -8.633 1.00 53.14 C ATOM 289 C LEU A 19 -19.584 6.462 -7.920 1.00 21.43 C ATOM 290 O LEU A 19 -19.129 5.893 -6.928 1.00 43.52 O ATOM 291 CB LEU A 19 -18.579 8.815 -7.802 1.00 12.34 C ATOM 292 CG LEU A 19 -17.600 8.706 -6.631 1.00 42.32 C ATOM 293 CD1 LEU A 19 -16.284 8.065 -7.075 1.00 61.24 C ATOM 294 CD2 LEU A 19 -17.379 10.069 -5.972 1.00 52.30 C ATOM 0 H LEU A 19 -19.794 8.804 -9.963 1.00 71.43 H new ATOM 0 HA LEU A 19 -17.775 7.142 -8.796 1.00 53.14 H new ATOM 0 HB2 LEU A 19 -18.236 9.610 -8.464 1.00 12.34 H new ATOM 0 HB3 LEU A 19 -19.549 9.122 -7.411 1.00 12.34 H new ATOM 0 HG LEU A 19 -18.040 8.052 -5.878 1.00 42.32 H new ATOM 0 HD11 LEU A 19 -15.606 7.999 -6.224 1.00 61.24 H new ATOM 0 HD12 LEU A 19 -16.479 7.065 -7.462 1.00 61.24 H new ATOM 0 HD13 LEU A 19 -15.828 8.674 -7.856 1.00 61.24 H new ATOM 0 HD21 LEU A 19 -16.679 9.963 -5.143 1.00 52.30 H new ATOM 0 HD22 LEU A 19 -16.971 10.765 -6.705 1.00 52.30 H new ATOM 0 HD23 LEU A 19 -18.329 10.451 -5.598 1.00 52.30 H new ATOM 306 N VAL A 20 -20.770 6.207 -8.452 1.00 12.01 N ATOM 307 CA VAL A 20 -21.647 5.201 -7.878 1.00 75.31 C ATOM 308 C VAL A 20 -21.549 3.915 -8.702 1.00 54.31 C ATOM 309 O VAL A 20 -22.204 2.922 -8.389 1.00 62.24 O ATOM 310 CB VAL A 20 -23.075 5.743 -7.784 1.00 51.22 C ATOM 311 CG1 VAL A 20 -23.074 7.230 -7.422 1.00 20.52 C ATOM 312 CG2 VAL A 20 -23.842 5.496 -9.085 1.00 10.32 C ATOM 0 H VAL A 20 -21.144 6.680 -9.275 1.00 12.01 H new ATOM 0 HA VAL A 20 -21.337 4.960 -6.861 1.00 75.31 H new ATOM 0 HB VAL A 20 -23.586 5.204 -6.986 1.00 51.22 H new ATOM 0 HG11 VAL A 20 -24.101 7.590 -7.362 1.00 20.52 H new ATOM 0 HG12 VAL A 20 -22.583 7.370 -6.459 1.00 20.52 H new ATOM 0 HG13 VAL A 20 -22.537 7.790 -8.187 1.00 20.52 H new ATOM 0 HG21 VAL A 20 -24.854 5.891 -8.991 1.00 10.32 H new ATOM 0 HG22 VAL A 20 -23.332 5.996 -9.908 1.00 10.32 H new ATOM 0 HG23 VAL A 20 -23.887 4.425 -9.283 1.00 10.32 H new ATOM 322 N MET A 21 -20.727 3.976 -9.739 1.00 1.20 N ATOM 323 CA MET A 21 -20.535 2.829 -10.610 1.00 43.43 C ATOM 324 C MET A 21 -19.054 2.459 -10.711 1.00 5.13 C ATOM 325 O MET A 21 -18.673 1.624 -11.529 1.00 70.53 O ATOM 326 CB MET A 21 -21.076 3.151 -12.005 1.00 34.15 C ATOM 327 CG MET A 21 -22.606 3.144 -12.013 1.00 55.12 C ATOM 328 SD MET A 21 -23.206 2.637 -13.616 1.00 64.32 S ATOM 329 CE MET A 21 -22.445 3.885 -14.641 1.00 22.23 C ATOM 0 H MET A 21 -20.186 4.802 -9.996 1.00 1.20 H new ATOM 0 HA MET A 21 -21.074 1.981 -10.187 1.00 43.43 H new ATOM 0 HB2 MET A 21 -20.711 4.127 -12.324 1.00 34.15 H new ATOM 0 HB3 MET A 21 -20.701 2.421 -12.722 1.00 34.15 H new ATOM 0 HG2 MET A 21 -22.979 2.466 -11.245 1.00 55.12 H new ATOM 0 HG3 MET A 21 -22.984 4.138 -11.772 1.00 55.12 H new ATOM 0 HE1 MET A 21 -23.185 4.290 -15.331 1.00 22.23 H new ATOM 0 HE2 MET A 21 -22.058 4.687 -14.012 1.00 22.23 H new ATOM 0 HE3 MET A 21 -21.626 3.441 -15.207 1.00 22.23 H new ATOM 339 N MET A 22 -18.258 3.099 -9.867 1.00 1.24 N ATOM 340 CA MET A 22 -16.827 2.848 -9.850 1.00 61.40 C ATOM 341 C MET A 22 -16.302 2.763 -8.415 1.00 64.45 C ATOM 342 O MET A 22 -16.902 3.319 -7.497 1.00 24.20 O ATOM 343 CB MET A 22 -16.102 3.972 -10.593 1.00 72.54 C ATOM 344 CG MET A 22 -16.459 3.964 -12.081 1.00 62.43 C ATOM 345 SD MET A 22 -15.425 5.121 -12.963 1.00 11.20 S ATOM 346 CE MET A 22 -16.237 6.652 -12.533 1.00 74.45 C ATOM 0 H MET A 22 -18.577 3.791 -9.190 1.00 1.24 H new ATOM 0 HA MET A 22 -16.639 1.894 -10.343 1.00 61.40 H new ATOM 0 HB2 MET A 22 -16.370 4.934 -10.156 1.00 72.54 H new ATOM 0 HB3 MET A 22 -15.025 3.857 -10.473 1.00 72.54 H new ATOM 0 HG2 MET A 22 -16.328 2.962 -12.489 1.00 62.43 H new ATOM 0 HG3 MET A 22 -17.508 4.227 -12.213 1.00 62.43 H new ATOM 0 HE1 MET A 22 -15.978 7.419 -13.263 1.00 74.45 H new ATOM 0 HE2 MET A 22 -17.317 6.503 -12.530 1.00 74.45 H new ATOM 0 HE3 MET A 22 -15.912 6.970 -11.542 1.00 74.45 H new ATOM 356 N THR A 23 -15.187 2.062 -8.268 1.00 21.01 N ATOM 357 CA THR A 23 -14.574 1.897 -6.961 1.00 31.02 C ATOM 358 C THR A 23 -13.111 1.473 -7.107 1.00 53.33 C ATOM 359 O THR A 23 -12.566 1.481 -8.210 1.00 14.20 O ATOM 360 CB THR A 23 -15.419 0.900 -6.165 1.00 63.12 C ATOM 361 OG1 THR A 23 -14.758 0.813 -4.906 1.00 31.54 O ATOM 362 CG2 THR A 23 -15.335 -0.520 -6.729 1.00 43.12 C ATOM 0 H THR A 23 -14.692 1.602 -9.032 1.00 21.01 H new ATOM 0 HA THR A 23 -14.553 2.839 -6.412 1.00 31.02 H new ATOM 0 HB THR A 23 -16.459 1.228 -6.160 1.00 63.12 H new ATOM 0 HG1 THR A 23 -14.392 -0.089 -4.790 1.00 31.54 H new ATOM 0 HG21 THR A 23 -15.952 -1.187 -6.128 1.00 43.12 H new ATOM 0 HG22 THR A 23 -15.692 -0.524 -7.759 1.00 43.12 H new ATOM 0 HG23 THR A 23 -14.300 -0.861 -6.703 1.00 43.12 H new ATOM 370 N THR A 24 -12.517 1.113 -5.979 1.00 50.51 N ATOM 371 CA THR A 24 -11.128 0.687 -5.968 1.00 1.41 C ATOM 372 C THR A 24 -10.997 -0.686 -5.306 1.00 43.22 C ATOM 373 O THR A 24 -11.764 -1.021 -4.405 1.00 54.25 O ATOM 374 CB THR A 24 -10.305 1.776 -5.276 1.00 50.24 C ATOM 375 OG1 THR A 24 -10.628 1.632 -3.896 1.00 71.41 O ATOM 376 CG2 THR A 24 -10.787 3.186 -5.626 1.00 71.42 C ATOM 0 H THR A 24 -12.972 1.108 -5.066 1.00 50.51 H new ATOM 0 HA THR A 24 -10.744 0.563 -6.981 1.00 1.41 H new ATOM 0 HB THR A 24 -9.257 1.671 -5.556 1.00 50.24 H new ATOM 0 HG1 THR A 24 -9.992 1.018 -3.473 1.00 71.41 H new ATOM 0 HG21 THR A 24 -10.169 3.920 -5.109 1.00 71.42 H new ATOM 0 HG22 THR A 24 -10.710 3.340 -6.702 1.00 71.42 H new ATOM 0 HG23 THR A 24 -11.826 3.303 -5.316 1.00 71.42 H new ATOM 384 N ARG A 25 -10.018 -1.444 -5.779 1.00 11.32 N ATOM 385 CA ARG A 25 -9.776 -2.773 -5.244 1.00 73.13 C ATOM 386 C ARG A 25 -8.554 -3.401 -5.917 1.00 31.41 C ATOM 387 O ARG A 25 -8.405 -3.327 -7.136 1.00 0.14 O ATOM 388 CB ARG A 25 -10.990 -3.681 -5.456 1.00 45.12 C ATOM 389 CG ARG A 25 -11.214 -4.588 -4.245 1.00 0.25 C ATOM 390 CD ARG A 25 -10.587 -5.966 -4.467 1.00 52.44 C ATOM 391 NE ARG A 25 -11.262 -6.972 -3.618 1.00 21.05 N ATOM 392 CZ ARG A 25 -10.679 -8.110 -3.184 1.00 3.44 C ATOM 393 NH1 ARG A 25 -9.402 -8.395 -3.517 1.00 31.41 N ATOM 394 NH2 ARG A 25 -11.376 -8.938 -2.429 1.00 24.43 N ATOM 0 H ARG A 25 -9.384 -1.163 -6.527 1.00 11.32 H new ATOM 0 HA ARG A 25 -9.594 -2.672 -4.174 1.00 73.13 H new ATOM 0 HB2 ARG A 25 -11.878 -3.073 -5.628 1.00 45.12 H new ATOM 0 HB3 ARG A 25 -10.842 -4.289 -6.348 1.00 45.12 H new ATOM 0 HG2 ARG A 25 -10.782 -4.127 -3.357 1.00 0.25 H new ATOM 0 HG3 ARG A 25 -12.283 -4.697 -4.060 1.00 0.25 H new ATOM 0 HD2 ARG A 25 -10.671 -6.248 -5.516 1.00 52.44 H new ATOM 0 HD3 ARG A 25 -9.524 -5.933 -4.230 1.00 52.44 H new ATOM 0 HE ARG A 25 -12.228 -6.795 -3.343 1.00 21.05 H new ATOM 0 HH11 ARG A 25 -8.871 -7.749 -4.100 1.00 31.41 H new ATOM 0 HH12 ARG A 25 -8.969 -9.257 -3.185 1.00 31.41 H new ATOM 0 HH21 ARG A 25 -12.340 -8.714 -2.182 1.00 24.43 H new ATOM 0 HH22 ARG A 25 -10.951 -9.802 -2.093 1.00 24.43 H new ATOM 407 N VAL A 26 -7.711 -4.006 -5.093 1.00 61.33 N ATOM 408 CA VAL A 26 -6.506 -4.647 -5.593 1.00 74.22 C ATOM 409 C VAL A 26 -6.891 -5.901 -6.382 1.00 3.15 C ATOM 410 O VAL A 26 -7.048 -6.976 -5.806 1.00 32.51 O ATOM 411 CB VAL A 26 -5.550 -4.939 -4.435 1.00 43.14 C ATOM 412 CG1 VAL A 26 -4.149 -5.273 -4.952 1.00 50.14 C ATOM 413 CG2 VAL A 26 -5.506 -3.768 -3.452 1.00 14.23 C ATOM 0 H VAL A 26 -7.838 -4.066 -4.083 1.00 61.33 H new ATOM 0 HA VAL A 26 -5.975 -3.984 -6.276 1.00 74.22 H new ATOM 0 HB VAL A 26 -5.927 -5.811 -3.901 1.00 43.14 H new ATOM 0 HG11 VAL A 26 -3.489 -5.476 -4.109 1.00 50.14 H new ATOM 0 HG12 VAL A 26 -4.198 -6.152 -5.595 1.00 50.14 H new ATOM 0 HG13 VAL A 26 -3.760 -4.429 -5.521 1.00 50.14 H new ATOM 0 HG21 VAL A 26 -4.819 -4.001 -2.638 1.00 14.23 H new ATOM 0 HG22 VAL A 26 -5.164 -2.871 -3.969 1.00 14.23 H new ATOM 0 HG23 VAL A 26 -6.503 -3.595 -3.047 1.00 14.23 H new ATOM 423 N VAL A 27 -7.031 -5.721 -7.687 1.00 5.24 N ATOM 424 CA VAL A 27 -7.393 -6.824 -8.560 1.00 34.02 C ATOM 425 C VAL A 27 -6.225 -7.132 -9.498 1.00 42.43 C ATOM 426 O VAL A 27 -5.306 -6.326 -9.636 1.00 4.15 O ATOM 427 CB VAL A 27 -8.689 -6.497 -9.305 1.00 61.14 C ATOM 428 CG1 VAL A 27 -9.794 -6.086 -8.330 1.00 43.43 C ATOM 429 CG2 VAL A 27 -8.456 -5.413 -10.360 1.00 30.13 C ATOM 0 H VAL A 27 -6.900 -4.827 -8.161 1.00 5.24 H new ATOM 0 HA VAL A 27 -7.587 -7.725 -7.977 1.00 34.02 H new ATOM 0 HB VAL A 27 -9.017 -7.400 -9.820 1.00 61.14 H new ATOM 0 HG11 VAL A 27 -10.704 -5.859 -8.886 1.00 43.43 H new ATOM 0 HG12 VAL A 27 -9.988 -6.903 -7.634 1.00 43.43 H new ATOM 0 HG13 VAL A 27 -9.479 -5.203 -7.774 1.00 43.43 H new ATOM 0 HG21 VAL A 27 -9.393 -5.199 -10.875 1.00 30.13 H new ATOM 0 HG22 VAL A 27 -8.093 -4.506 -9.876 1.00 30.13 H new ATOM 0 HG23 VAL A 27 -7.716 -5.760 -11.081 1.00 30.13 H new ATOM 439 N SER A 28 -6.298 -8.299 -10.120 1.00 74.22 N ATOM 440 CA SER A 28 -5.258 -8.723 -11.042 1.00 32.12 C ATOM 441 C SER A 28 -5.886 -9.371 -12.278 1.00 11.43 C ATOM 442 O SER A 28 -6.745 -10.243 -12.157 1.00 40.25 O ATOM 443 CB SER A 28 -4.288 -9.696 -10.368 1.00 13.21 C ATOM 444 OG SER A 28 -2.980 -9.617 -10.926 1.00 65.43 O ATOM 0 H SER A 28 -7.062 -8.965 -10.004 1.00 74.22 H new ATOM 0 HA SER A 28 -4.693 -7.843 -11.349 1.00 32.12 H new ATOM 0 HB2 SER A 28 -4.241 -9.480 -9.301 1.00 13.21 H new ATOM 0 HB3 SER A 28 -4.665 -10.713 -10.471 1.00 13.21 H new ATOM 0 HG SER A 28 -2.390 -10.252 -10.468 1.00 65.43 H new ATOM 450 N PRO A 29 -5.421 -8.907 -13.469 1.00 0.45 N ATOM 451 CA PRO A 29 -4.403 -7.872 -13.522 1.00 45.32 C ATOM 452 C PRO A 29 -4.993 -6.502 -13.180 1.00 75.51 C ATOM 453 O PRO A 29 -6.210 -6.321 -13.215 1.00 45.12 O ATOM 454 CB PRO A 29 -3.844 -7.942 -14.934 1.00 54.23 C ATOM 455 CG PRO A 29 -4.882 -8.690 -15.756 1.00 25.44 C ATOM 456 CD PRO A 29 -5.851 -9.353 -14.790 1.00 63.24 C ATOM 0 HA PRO A 29 -3.613 -8.022 -12.786 1.00 45.32 H new ATOM 0 HB2 PRO A 29 -3.673 -6.944 -15.336 1.00 54.23 H new ATOM 0 HB3 PRO A 29 -2.885 -8.461 -14.949 1.00 54.23 H new ATOM 0 HG2 PRO A 29 -5.411 -8.004 -16.418 1.00 25.44 H new ATOM 0 HG3 PRO A 29 -4.402 -9.437 -16.389 1.00 25.44 H new ATOM 0 HD2 PRO A 29 -6.879 -9.054 -14.993 1.00 63.24 H new ATOM 0 HD3 PRO A 29 -5.812 -10.439 -14.873 1.00 63.24 H new ATOM 464 N THR A 30 -4.105 -5.574 -12.857 1.00 71.11 N ATOM 465 CA THR A 30 -4.523 -4.227 -12.509 1.00 54.22 C ATOM 466 C THR A 30 -4.842 -3.424 -13.772 1.00 72.52 C ATOM 467 O THR A 30 -4.264 -3.669 -14.830 1.00 21.11 O ATOM 468 CB THR A 30 -3.424 -3.597 -11.651 1.00 35.43 C ATOM 469 OG1 THR A 30 -2.214 -4.083 -12.225 1.00 73.11 O ATOM 470 CG2 THR A 30 -3.408 -4.150 -10.224 1.00 4.41 C ATOM 0 H THR A 30 -3.097 -5.728 -12.829 1.00 71.11 H new ATOM 0 HA THR A 30 -5.444 -4.238 -11.927 1.00 54.22 H new ATOM 0 HB THR A 30 -3.561 -2.516 -11.621 1.00 35.43 H new ATOM 0 HG1 THR A 30 -1.449 -3.722 -11.730 1.00 73.11 H new ATOM 0 HG21 THR A 30 -2.610 -3.670 -9.657 1.00 4.41 H new ATOM 0 HG22 THR A 30 -4.366 -3.948 -9.745 1.00 4.41 H new ATOM 0 HG23 THR A 30 -3.237 -5.226 -10.253 1.00 4.41 H new ATOM 478 N GLY A 31 -5.762 -2.483 -13.620 1.00 44.30 N ATOM 479 CA GLY A 31 -6.164 -1.643 -14.735 1.00 54.23 C ATOM 480 C GLY A 31 -6.069 -0.161 -14.368 1.00 13.42 C ATOM 481 O GLY A 31 -5.173 0.243 -13.628 1.00 70.03 O ATOM 0 H GLY A 31 -6.241 -2.284 -12.742 1.00 44.30 H new ATOM 0 HA2 GLY A 31 -5.530 -1.849 -15.597 1.00 54.23 H new ATOM 0 HA3 GLY A 31 -7.186 -1.884 -15.026 1.00 54.23 H new ATOM 485 N ILE A 32 -7.006 0.610 -14.901 1.00 61.23 N ATOM 486 CA ILE A 32 -7.039 2.039 -14.639 1.00 21.52 C ATOM 487 C ILE A 32 -6.770 2.286 -13.153 1.00 44.01 C ATOM 488 O ILE A 32 -7.262 1.551 -12.298 1.00 64.05 O ATOM 489 CB ILE A 32 -8.354 2.644 -15.135 1.00 4.13 C ATOM 490 CG1 ILE A 32 -8.432 2.609 -16.662 1.00 63.13 C ATOM 491 CG2 ILE A 32 -8.548 4.058 -14.583 1.00 74.02 C ATOM 492 CD1 ILE A 32 -9.876 2.771 -17.141 1.00 63.54 C ATOM 0 H ILE A 32 -7.748 0.272 -15.513 1.00 61.23 H new ATOM 0 HA ILE A 32 -6.251 2.547 -15.195 1.00 21.52 H new ATOM 0 HB ILE A 32 -9.175 2.035 -14.757 1.00 4.13 H new ATOM 0 HG12 ILE A 32 -7.815 3.405 -17.080 1.00 63.13 H new ATOM 0 HG13 ILE A 32 -8.027 1.666 -17.029 1.00 63.13 H new ATOM 0 HG21 ILE A 32 -9.490 4.466 -14.950 1.00 74.02 H new ATOM 0 HG22 ILE A 32 -8.568 4.024 -13.494 1.00 74.02 H new ATOM 0 HG23 ILE A 32 -7.725 4.693 -14.911 1.00 74.02 H new ATOM 0 HD11 ILE A 32 -9.903 2.743 -18.230 1.00 63.54 H new ATOM 0 HD12 ILE A 32 -10.485 1.960 -16.741 1.00 63.54 H new ATOM 0 HD13 ILE A 32 -10.270 3.726 -16.793 1.00 63.54 H new ATOM 504 N PRO A 33 -5.968 3.351 -12.884 1.00 53.40 N ATOM 505 CA PRO A 33 -5.628 3.705 -11.517 1.00 4.15 C ATOM 506 C PRO A 33 -6.810 4.373 -10.812 1.00 33.42 C ATOM 507 O PRO A 33 -7.582 5.097 -11.438 1.00 50.30 O ATOM 508 CB PRO A 33 -4.416 4.616 -11.636 1.00 33.42 C ATOM 509 CG PRO A 33 -4.407 5.111 -13.073 1.00 31.12 C ATOM 510 CD PRO A 33 -5.368 4.244 -13.871 1.00 4.33 C ATOM 0 HA PRO A 33 -5.397 2.834 -10.903 1.00 4.15 H new ATOM 0 HB2 PRO A 33 -4.483 5.449 -10.936 1.00 33.42 H new ATOM 0 HB3 PRO A 33 -3.498 4.077 -11.403 1.00 33.42 H new ATOM 0 HG2 PRO A 33 -4.709 6.157 -13.118 1.00 31.12 H new ATOM 0 HG3 PRO A 33 -3.402 5.051 -13.491 1.00 31.12 H new ATOM 0 HD2 PRO A 33 -6.125 4.848 -14.370 1.00 4.33 H new ATOM 0 HD3 PRO A 33 -4.845 3.684 -14.646 1.00 4.33 H new ATOM 518 N ALA A 34 -6.915 4.104 -9.519 1.00 15.34 N ATOM 519 CA ALA A 34 -7.991 4.670 -8.722 1.00 0.00 C ATOM 520 C ALA A 34 -7.897 6.197 -8.757 1.00 73.24 C ATOM 521 O ALA A 34 -8.878 6.889 -8.490 1.00 34.21 O ATOM 522 CB ALA A 34 -7.919 4.114 -7.298 1.00 43.33 C ATOM 0 H ALA A 34 -6.273 3.502 -9.003 1.00 15.34 H new ATOM 0 HA ALA A 34 -8.961 4.390 -9.133 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.726 4.538 -6.700 1.00 43.33 H new ATOM 0 HB2 ALA A 34 -8.020 3.029 -7.325 1.00 43.33 H new ATOM 0 HB3 ALA A 34 -6.960 4.378 -6.852 1.00 43.33 H new ATOM 528 N GLU A 35 -6.708 6.677 -9.090 1.00 12.24 N ATOM 529 CA GLU A 35 -6.474 8.109 -9.163 1.00 44.35 C ATOM 530 C GLU A 35 -7.195 8.704 -10.375 1.00 20.42 C ATOM 531 O GLU A 35 -7.203 9.919 -10.562 1.00 42.32 O ATOM 532 CB GLU A 35 -4.976 8.418 -9.212 1.00 21.24 C ATOM 533 CG GLU A 35 -4.181 7.408 -8.382 1.00 20.42 C ATOM 534 CD GLU A 35 -3.023 8.089 -7.651 1.00 5.22 C ATOM 535 OE1 GLU A 35 -2.986 8.090 -6.411 1.00 55.23 O ATOM 536 OE2 GLU A 35 -2.137 8.631 -8.417 1.00 74.32 O ATOM 0 H GLU A 35 -5.897 6.100 -9.312 1.00 12.24 H new ATOM 0 HA GLU A 35 -6.878 8.569 -8.261 1.00 44.35 H new ATOM 0 HB2 GLU A 35 -4.630 8.397 -10.246 1.00 21.24 H new ATOM 0 HB3 GLU A 35 -4.796 9.425 -8.836 1.00 21.24 H new ATOM 0 HG2 GLU A 35 -4.840 6.928 -7.659 1.00 20.42 H new ATOM 0 HG3 GLU A 35 -3.794 6.623 -9.031 1.00 20.42 H new ATOM 544 N ASP A 36 -7.784 7.819 -11.166 1.00 24.43 N ATOM 545 CA ASP A 36 -8.506 8.240 -12.354 1.00 11.52 C ATOM 546 C ASP A 36 -10.010 8.117 -12.101 1.00 51.34 C ATOM 547 O ASP A 36 -10.814 8.321 -13.010 1.00 32.42 O ATOM 548 CB ASP A 36 -8.154 7.359 -13.554 1.00 54.51 C ATOM 549 CG ASP A 36 -6.688 7.412 -13.987 1.00 62.20 C ATOM 550 OD1 ASP A 36 -6.321 6.913 -15.062 1.00 0.35 O ATOM 551 OD2 ASP A 36 -5.895 8.003 -13.158 1.00 75.22 O ATOM 0 H ASP A 36 -7.776 6.812 -11.007 1.00 24.43 H new ATOM 0 HA ASP A 36 -8.227 9.271 -12.571 1.00 11.52 H new ATOM 0 HB2 ASP A 36 -8.410 6.327 -13.315 1.00 54.51 H new ATOM 0 HB3 ASP A 36 -8.777 7.655 -14.398 1.00 54.51 H new ATOM 557 N ILE A 37 -10.345 7.785 -10.863 1.00 63.03 N ATOM 558 CA ILE A 37 -11.738 7.632 -10.480 1.00 40.30 C ATOM 559 C ILE A 37 -12.514 8.887 -10.885 1.00 73.00 C ATOM 560 O ILE A 37 -13.567 8.794 -11.514 1.00 33.23 O ATOM 561 CB ILE A 37 -11.850 7.293 -8.992 1.00 53.13 C ATOM 562 CG1 ILE A 37 -11.925 5.780 -8.779 1.00 73.22 C ATOM 563 CG2 ILE A 37 -13.033 8.022 -8.352 1.00 35.53 C ATOM 564 CD1 ILE A 37 -12.561 5.447 -7.428 1.00 3.34 C ATOM 0 H ILE A 37 -9.675 7.618 -10.112 1.00 63.03 H new ATOM 0 HA ILE A 37 -12.189 6.793 -11.009 1.00 40.30 H new ATOM 0 HB ILE A 37 -10.947 7.644 -8.492 1.00 53.13 H new ATOM 0 HG12 ILE A 37 -12.506 5.325 -9.581 1.00 73.22 H new ATOM 0 HG13 ILE A 37 -10.924 5.352 -8.829 1.00 73.22 H new ATOM 0 HG21 ILE A 37 -13.090 7.764 -7.295 1.00 35.53 H new ATOM 0 HG22 ILE A 37 -12.896 9.098 -8.456 1.00 35.53 H new ATOM 0 HG23 ILE A 37 -13.956 7.724 -8.849 1.00 35.53 H new ATOM 0 HD11 ILE A 37 -12.602 4.365 -7.302 1.00 3.34 H new ATOM 0 HD12 ILE A 37 -11.964 5.883 -6.627 1.00 3.34 H new ATOM 0 HD13 ILE A 37 -13.571 5.855 -7.391 1.00 3.34 H new ATOM 576 N PRO A 38 -11.950 10.062 -10.498 1.00 45.12 N ATOM 577 CA PRO A 38 -12.577 11.334 -10.814 1.00 71.12 C ATOM 578 C PRO A 38 -12.386 11.688 -12.290 1.00 62.04 C ATOM 579 O PRO A 38 -12.883 12.712 -12.756 1.00 72.13 O ATOM 580 CB PRO A 38 -11.929 12.337 -9.874 1.00 21.11 C ATOM 581 CG PRO A 38 -10.642 11.686 -9.394 1.00 2.44 C ATOM 582 CD PRO A 38 -10.703 10.211 -9.752 1.00 72.34 C ATOM 0 HA PRO A 38 -13.658 11.317 -10.672 1.00 71.12 H new ATOM 0 HB2 PRO A 38 -11.724 13.277 -10.387 1.00 21.11 H new ATOM 0 HB3 PRO A 38 -12.586 12.568 -9.036 1.00 21.11 H new ATOM 0 HG2 PRO A 38 -9.778 12.157 -9.863 1.00 2.44 H new ATOM 0 HG3 PRO A 38 -10.529 11.813 -8.317 1.00 2.44 H new ATOM 0 HD2 PRO A 38 -9.844 9.914 -10.353 1.00 72.34 H new ATOM 0 HD3 PRO A 38 -10.699 9.586 -8.859 1.00 72.34 H new ATOM 590 N ARG A 39 -11.664 10.821 -12.985 1.00 60.01 N ATOM 591 CA ARG A 39 -11.401 11.029 -14.399 1.00 1.21 C ATOM 592 C ARG A 39 -12.392 10.229 -15.247 1.00 23.23 C ATOM 593 O ARG A 39 -12.860 10.708 -16.278 1.00 70.22 O ATOM 594 CB ARG A 39 -9.975 10.610 -14.761 1.00 61.24 C ATOM 595 CG ARG A 39 -8.946 11.483 -14.040 1.00 34.14 C ATOM 596 CD ARG A 39 -7.617 11.505 -14.798 1.00 35.24 C ATOM 597 NE ARG A 39 -7.332 10.165 -15.358 1.00 53.10 N ATOM 598 CZ ARG A 39 -6.477 9.937 -16.377 1.00 43.52 C ATOM 599 NH1 ARG A 39 -5.814 10.961 -16.957 1.00 71.21 N ATOM 600 NH2 ARG A 39 -6.298 8.699 -16.798 1.00 41.33 N ATOM 0 H ARG A 39 -11.253 9.973 -12.595 1.00 60.01 H new ATOM 0 HA ARG A 39 -11.518 12.093 -14.605 1.00 1.21 H new ATOM 0 HB2 ARG A 39 -9.821 9.565 -14.494 1.00 61.24 H new ATOM 0 HB3 ARG A 39 -9.832 10.688 -15.839 1.00 61.24 H new ATOM 0 HG2 ARG A 39 -9.330 12.498 -13.943 1.00 34.14 H new ATOM 0 HG3 ARG A 39 -8.787 11.104 -13.030 1.00 34.14 H new ATOM 0 HD2 ARG A 39 -7.658 12.242 -15.600 1.00 35.24 H new ATOM 0 HD3 ARG A 39 -6.812 11.807 -14.128 1.00 35.24 H new ATOM 0 HE ARG A 39 -7.812 9.364 -14.948 1.00 53.10 H new ATOM 0 HH11 ARG A 39 -5.958 11.915 -16.625 1.00 71.21 H new ATOM 0 HH12 ARG A 39 -5.169 10.780 -17.727 1.00 71.21 H new ATOM 0 HH21 ARG A 39 -6.802 7.931 -16.354 1.00 41.33 H new ATOM 0 HH22 ARG A 39 -5.655 8.510 -17.567 1.00 41.33 H new ATOM 613 N LEU A 40 -12.682 9.023 -14.780 1.00 44.11 N ATOM 614 CA LEU A 40 -13.608 8.152 -15.483 1.00 32.34 C ATOM 615 C LEU A 40 -15.027 8.708 -15.347 1.00 31.44 C ATOM 616 O LEU A 40 -15.880 8.457 -16.197 1.00 31.55 O ATOM 617 CB LEU A 40 -13.463 6.709 -14.993 1.00 12.41 C ATOM 618 CG LEU A 40 -12.235 5.949 -15.499 1.00 54.50 C ATOM 619 CD1 LEU A 40 -12.214 5.899 -17.028 1.00 20.41 C ATOM 620 CD2 LEU A 40 -10.948 6.545 -14.927 1.00 45.52 C ATOM 0 H LEU A 40 -12.292 8.629 -13.924 1.00 44.11 H new ATOM 0 HA LEU A 40 -13.375 8.128 -16.548 1.00 32.34 H new ATOM 0 HB2 LEU A 40 -13.437 6.717 -13.903 1.00 12.41 H new ATOM 0 HB3 LEU A 40 -14.355 6.155 -15.286 1.00 12.41 H new ATOM 0 HG LEU A 40 -12.299 4.920 -15.144 1.00 54.50 H new ATOM 0 HD11 LEU A 40 -11.331 5.354 -17.362 1.00 20.41 H new ATOM 0 HD12 LEU A 40 -13.110 5.394 -17.388 1.00 20.41 H new ATOM 0 HD13 LEU A 40 -12.185 6.914 -17.425 1.00 20.41 H new ATOM 0 HD21 LEU A 40 -10.090 5.987 -15.302 1.00 45.52 H new ATOM 0 HD22 LEU A 40 -10.863 7.588 -15.232 1.00 45.52 H new ATOM 0 HD23 LEU A 40 -10.972 6.486 -13.839 1.00 45.52 H new ATOM 632 N ILE A 41 -15.236 9.452 -14.271 1.00 1.40 N ATOM 633 CA ILE A 41 -16.537 10.046 -14.013 1.00 2.02 C ATOM 634 C ILE A 41 -16.949 10.903 -15.212 1.00 23.24 C ATOM 635 O ILE A 41 -16.167 11.723 -15.691 1.00 30.22 O ATOM 636 CB ILE A 41 -16.524 10.809 -12.687 1.00 2.32 C ATOM 637 CG1 ILE A 41 -16.183 9.878 -11.521 1.00 51.25 C ATOM 638 CG2 ILE A 41 -17.847 11.545 -12.465 1.00 2.13 C ATOM 639 CD1 ILE A 41 -17.438 9.514 -10.726 1.00 32.13 C ATOM 0 H ILE A 41 -14.526 9.657 -13.568 1.00 1.40 H new ATOM 0 HA ILE A 41 -17.294 9.270 -13.900 1.00 2.02 H new ATOM 0 HB ILE A 41 -15.739 11.564 -12.735 1.00 2.32 H new ATOM 0 HG12 ILE A 41 -15.713 8.971 -11.901 1.00 51.25 H new ATOM 0 HG13 ILE A 41 -15.460 10.361 -10.864 1.00 51.25 H new ATOM 0 HG21 ILE A 41 -17.811 12.079 -11.516 1.00 2.13 H new ATOM 0 HG22 ILE A 41 -18.008 12.256 -13.275 1.00 2.13 H new ATOM 0 HG23 ILE A 41 -18.665 10.825 -12.446 1.00 2.13 H new ATOM 0 HD11 ILE A 41 -17.168 8.852 -9.903 1.00 32.13 H new ATOM 0 HD12 ILE A 41 -17.892 10.421 -10.328 1.00 32.13 H new ATOM 0 HD13 ILE A 41 -18.149 9.009 -11.380 1.00 32.13 H new ATOM 651 N SER A 42 -18.175 10.683 -15.662 1.00 14.55 N ATOM 652 CA SER A 42 -18.700 11.425 -16.795 1.00 55.32 C ATOM 653 C SER A 42 -18.310 10.731 -18.101 1.00 63.24 C ATOM 654 O SER A 42 -18.860 11.034 -19.159 1.00 1.32 O ATOM 655 CB SER A 42 -18.195 12.869 -16.790 1.00 52.42 C ATOM 656 OG SER A 42 -17.092 13.052 -17.673 1.00 64.01 O ATOM 0 H SER A 42 -18.820 10.001 -15.262 1.00 14.55 H new ATOM 0 HA SER A 42 -19.787 11.449 -16.714 1.00 55.32 H new ATOM 0 HB2 SER A 42 -19.006 13.538 -17.079 1.00 52.42 H new ATOM 0 HB3 SER A 42 -17.899 13.146 -15.778 1.00 52.42 H new ATOM 0 HG SER A 42 -16.294 12.630 -17.291 1.00 64.01 H new ATOM 662 N MET A 43 -17.363 9.812 -17.985 1.00 64.31 N ATOM 663 CA MET A 43 -16.892 9.072 -19.143 1.00 62.54 C ATOM 664 C MET A 43 -17.536 7.685 -19.207 1.00 42.12 C ATOM 665 O MET A 43 -17.547 6.956 -18.217 1.00 32.13 O ATOM 666 CB MET A 43 -15.370 8.925 -19.072 1.00 55.21 C ATOM 667 CG MET A 43 -14.730 10.160 -18.434 1.00 33.53 C ATOM 668 SD MET A 43 -13.146 10.485 -19.189 1.00 52.30 S ATOM 669 CE MET A 43 -12.562 8.814 -19.418 1.00 12.13 C ATOM 0 H MET A 43 -16.909 9.563 -17.106 1.00 64.31 H new ATOM 0 HA MET A 43 -17.171 9.624 -20.041 1.00 62.54 H new ATOM 0 HB2 MET A 43 -15.113 8.038 -18.493 1.00 55.21 H new ATOM 0 HB3 MET A 43 -14.968 8.779 -20.075 1.00 55.21 H new ATOM 0 HG2 MET A 43 -15.384 11.023 -18.556 1.00 33.53 H new ATOM 0 HG3 MET A 43 -14.606 10.003 -17.362 1.00 33.53 H new ATOM 0 HE1 MET A 43 -11.516 8.750 -19.120 1.00 12.13 H new ATOM 0 HE2 MET A 43 -13.156 8.134 -18.807 1.00 12.13 H new ATOM 0 HE3 MET A 43 -12.658 8.536 -20.468 1.00 12.13 H new ATOM 679 N GLN A 44 -18.056 7.363 -20.382 1.00 53.02 N ATOM 680 CA GLN A 44 -18.701 6.077 -20.588 1.00 43.02 C ATOM 681 C GLN A 44 -17.657 5.007 -20.915 1.00 72.21 C ATOM 682 O GLN A 44 -16.467 5.303 -21.005 1.00 63.42 O ATOM 683 CB GLN A 44 -19.760 6.164 -21.689 1.00 2.42 C ATOM 684 CG GLN A 44 -20.703 7.345 -21.449 1.00 73.23 C ATOM 685 CD GLN A 44 -21.087 8.017 -22.769 1.00 61.44 C ATOM 686 OE1 GLN A 44 -20.390 8.875 -23.284 1.00 43.32 O ATOM 687 NE2 GLN A 44 -22.231 7.579 -23.287 1.00 14.14 N ATOM 0 H GLN A 44 -18.044 7.970 -21.201 1.00 53.02 H new ATOM 0 HA GLN A 44 -19.207 5.794 -19.665 1.00 43.02 H new ATOM 0 HB2 GLN A 44 -19.274 6.273 -22.659 1.00 2.42 H new ATOM 0 HB3 GLN A 44 -20.333 5.237 -21.722 1.00 2.42 H new ATOM 0 HG2 GLN A 44 -21.602 6.999 -20.938 1.00 73.23 H new ATOM 0 HG3 GLN A 44 -20.223 8.071 -20.793 1.00 73.23 H new ATOM 0 HE21 GLN A 44 -22.766 6.858 -22.804 1.00 14.14 H new ATOM 0 HE22 GLN A 44 -22.573 7.964 -24.167 1.00 14.14 H new ATOM 696 N VAL A 45 -18.142 3.785 -21.084 1.00 2.33 N ATOM 697 CA VAL A 45 -17.266 2.670 -21.399 1.00 21.54 C ATOM 698 C VAL A 45 -17.490 2.245 -22.851 1.00 42.35 C ATOM 699 O VAL A 45 -18.606 2.329 -23.361 1.00 40.55 O ATOM 700 CB VAL A 45 -17.490 1.531 -20.402 1.00 32.41 C ATOM 701 CG1 VAL A 45 -16.895 1.873 -19.035 1.00 13.43 C ATOM 702 CG2 VAL A 45 -18.977 1.191 -20.283 1.00 72.34 C ATOM 0 H VAL A 45 -19.130 3.543 -21.009 1.00 2.33 H new ATOM 0 HA VAL A 45 -16.221 2.967 -21.305 1.00 21.54 H new ATOM 0 HB VAL A 45 -16.974 0.649 -20.780 1.00 32.41 H new ATOM 0 HG11 VAL A 45 -17.068 1.047 -18.346 1.00 13.43 H new ATOM 0 HG12 VAL A 45 -15.823 2.042 -19.137 1.00 13.43 H new ATOM 0 HG13 VAL A 45 -17.369 2.775 -18.647 1.00 13.43 H new ATOM 0 HG21 VAL A 45 -19.108 0.379 -19.568 1.00 72.34 H new ATOM 0 HG22 VAL A 45 -19.525 2.069 -19.939 1.00 72.34 H new ATOM 0 HG23 VAL A 45 -19.359 0.883 -21.256 1.00 72.34 H new ATOM 712 N ASN A 46 -16.411 1.799 -23.477 1.00 23.40 N ATOM 713 CA ASN A 46 -16.475 1.361 -24.861 1.00 73.01 C ATOM 714 C ASN A 46 -16.697 -0.152 -24.903 1.00 61.32 C ATOM 715 O ASN A 46 -16.305 -0.814 -25.863 1.00 74.12 O ATOM 716 CB ASN A 46 -15.170 1.668 -25.597 1.00 41.33 C ATOM 717 CG ASN A 46 -14.025 0.801 -25.070 1.00 34.24 C ATOM 718 OD1 ASN A 46 -14.119 -0.413 -24.986 1.00 15.21 O ATOM 719 ND2 ASN A 46 -12.942 1.489 -24.719 1.00 74.44 N ATOM 0 H ASN A 46 -15.487 1.731 -23.051 1.00 23.40 H new ATOM 0 HA ASN A 46 -17.295 1.892 -25.345 1.00 73.01 H new ATOM 0 HB2 ASN A 46 -15.301 1.493 -26.665 1.00 41.33 H new ATOM 0 HB3 ASN A 46 -14.919 2.722 -25.475 1.00 41.33 H new ATOM 0 HD21 ASN A 46 -12.124 1.001 -24.354 1.00 74.44 H new ATOM 0 HD22 ASN A 46 -12.930 2.504 -24.815 1.00 74.44 H new ATOM 726 N GLN A 47 -17.324 -0.656 -23.850 1.00 50.13 N ATOM 727 CA GLN A 47 -17.602 -2.079 -23.755 1.00 14.21 C ATOM 728 C GLN A 47 -18.405 -2.379 -22.487 1.00 53.25 C ATOM 729 O GLN A 47 -18.271 -1.680 -21.484 1.00 34.42 O ATOM 730 CB GLN A 47 -16.308 -2.894 -23.790 1.00 74.21 C ATOM 731 CG GLN A 47 -16.573 -4.358 -23.430 1.00 45.34 C ATOM 732 CD GLN A 47 -15.260 -5.125 -23.256 1.00 13.11 C ATOM 733 OE1 GLN A 47 -14.417 -4.565 -22.393 1.00 24.53 O flip ATOM 734 NE2 GLN A 47 -15.029 -6.156 -23.865 1.00 32.32 N flip ATOM 0 H GLN A 47 -17.647 -0.104 -23.055 1.00 50.13 H new ATOM 0 HA GLN A 47 -18.200 -2.371 -24.618 1.00 14.21 H new ATOM 0 HB2 GLN A 47 -15.863 -2.835 -24.783 1.00 74.21 H new ATOM 0 HB3 GLN A 47 -15.587 -2.469 -23.092 1.00 74.21 H new ATOM 0 HG2 GLN A 47 -17.154 -4.411 -22.509 1.00 45.34 H new ATOM 0 HG3 GLN A 47 -17.171 -4.826 -24.212 1.00 45.34 H new ATOM 0 HE21 GLN A 47 -15.721 -6.531 -24.513 1.00 32.32 H new ATOM 0 HE22 GLN A 47 -14.144 -6.643 -23.726 1.00 32.32 H new ATOM 743 N VAL A 48 -19.222 -3.419 -22.575 1.00 2.52 N ATOM 744 CA VAL A 48 -20.046 -3.819 -21.447 1.00 71.54 C ATOM 745 C VAL A 48 -19.147 -4.338 -20.323 1.00 14.11 C ATOM 746 O VAL A 48 -18.658 -5.465 -20.384 1.00 43.52 O ATOM 747 CB VAL A 48 -21.089 -4.844 -21.900 1.00 1.23 C ATOM 748 CG1 VAL A 48 -21.548 -5.713 -20.727 1.00 51.22 C ATOM 749 CG2 VAL A 48 -22.279 -4.155 -22.571 1.00 3.00 C ATOM 0 H VAL A 48 -19.331 -3.996 -23.409 1.00 2.52 H new ATOM 0 HA VAL A 48 -20.597 -2.965 -21.054 1.00 71.54 H new ATOM 0 HB VAL A 48 -20.621 -5.496 -22.637 1.00 1.23 H new ATOM 0 HG11 VAL A 48 -22.289 -6.433 -21.075 1.00 51.22 H new ATOM 0 HG12 VAL A 48 -20.692 -6.245 -20.312 1.00 51.22 H new ATOM 0 HG13 VAL A 48 -21.991 -5.081 -19.957 1.00 51.22 H new ATOM 0 HG21 VAL A 48 -23.005 -4.905 -22.883 1.00 3.00 H new ATOM 0 HG22 VAL A 48 -22.747 -3.469 -21.866 1.00 3.00 H new ATOM 0 HG23 VAL A 48 -21.934 -3.599 -23.443 1.00 3.00 H new ATOM 759 N VAL A 49 -18.958 -3.491 -19.322 1.00 0.30 N ATOM 760 CA VAL A 49 -18.127 -3.849 -18.185 1.00 62.13 C ATOM 761 C VAL A 49 -19.022 -4.185 -16.991 1.00 25.34 C ATOM 762 O VAL A 49 -19.603 -3.293 -16.376 1.00 33.14 O ATOM 763 CB VAL A 49 -17.132 -2.725 -17.889 1.00 62.14 C ATOM 764 CG1 VAL A 49 -15.975 -3.230 -17.026 1.00 23.54 C ATOM 765 CG2 VAL A 49 -16.615 -2.095 -19.185 1.00 31.35 C ATOM 0 H VAL A 49 -19.366 -2.557 -19.275 1.00 0.30 H new ATOM 0 HA VAL A 49 -17.536 -4.737 -18.409 1.00 62.13 H new ATOM 0 HB VAL A 49 -17.657 -1.953 -17.327 1.00 62.14 H new ATOM 0 HG11 VAL A 49 -15.283 -2.411 -16.831 1.00 23.54 H new ATOM 0 HG12 VAL A 49 -16.364 -3.609 -16.081 1.00 23.54 H new ATOM 0 HG13 VAL A 49 -15.452 -4.030 -17.550 1.00 23.54 H new ATOM 0 HG21 VAL A 49 -15.910 -1.299 -18.946 1.00 31.35 H new ATOM 0 HG22 VAL A 49 -16.115 -2.855 -19.785 1.00 31.35 H new ATOM 0 HG23 VAL A 49 -17.452 -1.681 -19.748 1.00 31.35 H new ATOM 775 N PRO A 50 -19.106 -5.509 -16.690 1.00 63.11 N ATOM 776 CA PRO A 50 -19.920 -5.974 -15.580 1.00 63.21 C ATOM 777 C PRO A 50 -19.242 -5.678 -14.241 1.00 4.21 C ATOM 778 O PRO A 50 -18.039 -5.422 -14.193 1.00 34.22 O ATOM 779 CB PRO A 50 -20.115 -7.461 -15.831 1.00 42.40 C ATOM 780 CG PRO A 50 -19.025 -7.864 -16.811 1.00 31.41 C ATOM 781 CD PRO A 50 -18.431 -6.594 -17.396 1.00 43.04 C ATOM 0 HA PRO A 50 -20.881 -5.464 -15.521 1.00 63.21 H new ATOM 0 HB2 PRO A 50 -20.035 -8.028 -14.903 1.00 42.40 H new ATOM 0 HB3 PRO A 50 -21.104 -7.661 -16.243 1.00 42.40 H new ATOM 0 HG2 PRO A 50 -18.255 -8.448 -16.307 1.00 31.41 H new ATOM 0 HG3 PRO A 50 -19.436 -8.493 -17.601 1.00 31.41 H new ATOM 0 HD2 PRO A 50 -17.352 -6.555 -17.244 1.00 43.04 H new ATOM 0 HD3 PRO A 50 -18.604 -6.535 -18.471 1.00 43.04 H new ATOM 789 N MET A 51 -20.042 -5.722 -13.186 1.00 71.11 N ATOM 790 CA MET A 51 -19.534 -5.462 -11.850 1.00 14.32 C ATOM 791 C MET A 51 -18.460 -6.480 -11.463 1.00 60.13 C ATOM 792 O MET A 51 -18.558 -7.655 -11.814 1.00 53.12 O ATOM 793 CB MET A 51 -20.686 -5.528 -10.844 1.00 43.53 C ATOM 794 CG MET A 51 -20.190 -5.249 -9.424 1.00 3.31 C ATOM 795 SD MET A 51 -21.331 -5.932 -8.234 1.00 22.33 S ATOM 796 CE MET A 51 -22.816 -5.051 -8.686 1.00 5.31 C ATOM 0 H MET A 51 -21.039 -5.934 -13.229 1.00 71.11 H new ATOM 0 HA MET A 51 -19.086 -4.468 -11.839 1.00 14.32 H new ATOM 0 HB2 MET A 51 -21.452 -4.802 -11.115 1.00 43.53 H new ATOM 0 HB3 MET A 51 -21.152 -6.513 -10.883 1.00 43.53 H new ATOM 0 HG2 MET A 51 -19.201 -5.685 -9.283 1.00 3.31 H new ATOM 0 HG3 MET A 51 -20.090 -4.175 -9.269 1.00 3.31 H new ATOM 0 HE1 MET A 51 -23.663 -5.460 -8.136 1.00 5.31 H new ATOM 0 HE2 MET A 51 -22.701 -3.995 -8.443 1.00 5.31 H new ATOM 0 HE3 MET A 51 -22.992 -5.160 -9.756 1.00 5.31 H new ATOM 806 N GLY A 52 -17.459 -5.993 -10.746 1.00 3.44 N ATOM 807 CA GLY A 52 -16.367 -6.846 -10.308 1.00 1.43 C ATOM 808 C GLY A 52 -15.283 -6.945 -11.383 1.00 53.13 C ATOM 809 O GLY A 52 -14.197 -7.463 -11.129 1.00 71.21 O ATOM 0 H GLY A 52 -17.381 -5.018 -10.457 1.00 3.44 H new ATOM 0 HA2 GLY A 52 -15.937 -6.449 -9.389 1.00 1.43 H new ATOM 0 HA3 GLY A 52 -16.748 -7.841 -10.078 1.00 1.43 H new ATOM 813 N THR A 53 -15.616 -6.440 -12.562 1.00 74.10 N ATOM 814 CA THR A 53 -14.685 -6.465 -13.677 1.00 73.42 C ATOM 815 C THR A 53 -13.760 -5.248 -13.627 1.00 23.31 C ATOM 816 O THR A 53 -14.217 -4.111 -13.734 1.00 61.44 O ATOM 817 CB THR A 53 -15.498 -6.557 -14.970 1.00 33.50 C ATOM 818 OG1 THR A 53 -16.315 -7.710 -14.785 1.00 33.21 O ATOM 819 CG2 THR A 53 -14.633 -6.905 -16.183 1.00 24.23 C ATOM 0 H THR A 53 -16.518 -6.011 -12.769 1.00 74.10 H new ATOM 0 HA THR A 53 -14.030 -7.334 -13.625 1.00 73.42 H new ATOM 0 HB THR A 53 -16.006 -5.609 -15.147 1.00 33.50 H new ATOM 0 HG1 THR A 53 -17.219 -7.432 -14.529 1.00 33.21 H new ATOM 0 HG21 THR A 53 -15.259 -6.958 -17.073 1.00 24.23 H new ATOM 0 HG22 THR A 53 -13.872 -6.137 -16.320 1.00 24.23 H new ATOM 0 HG23 THR A 53 -14.150 -7.869 -16.021 1.00 24.23 H new ATOM 827 N THR A 54 -12.475 -5.528 -13.463 1.00 71.24 N ATOM 828 CA THR A 54 -11.481 -4.470 -13.397 1.00 71.34 C ATOM 829 C THR A 54 -11.660 -3.497 -14.564 1.00 71.02 C ATOM 830 O THR A 54 -11.992 -3.908 -15.675 1.00 32.11 O ATOM 831 CB THR A 54 -10.098 -5.123 -13.357 1.00 60.13 C ATOM 832 OG1 THR A 54 -10.157 -5.993 -12.230 1.00 11.30 O ATOM 833 CG2 THR A 54 -8.991 -4.128 -13.003 1.00 20.13 C ATOM 0 H THR A 54 -12.100 -6.472 -13.374 1.00 71.24 H new ATOM 0 HA THR A 54 -11.600 -3.871 -12.494 1.00 71.34 H new ATOM 0 HB THR A 54 -9.883 -5.576 -14.325 1.00 60.13 H new ATOM 0 HG1 THR A 54 -9.479 -6.695 -12.323 1.00 11.30 H new ATOM 0 HG21 THR A 54 -8.030 -4.643 -12.988 1.00 20.13 H new ATOM 0 HG22 THR A 54 -8.965 -3.332 -13.748 1.00 20.13 H new ATOM 0 HG23 THR A 54 -9.188 -3.699 -12.021 1.00 20.13 H new ATOM 841 N LEU A 55 -11.432 -2.225 -14.272 1.00 40.01 N ATOM 842 CA LEU A 55 -11.564 -1.190 -15.283 1.00 42.32 C ATOM 843 C LEU A 55 -10.214 -0.982 -15.973 1.00 72.13 C ATOM 844 O LEU A 55 -9.184 -0.872 -15.310 1.00 52.40 O ATOM 845 CB LEU A 55 -12.144 0.087 -14.671 1.00 31.44 C ATOM 846 CG LEU A 55 -12.965 0.970 -15.613 1.00 31.53 C ATOM 847 CD1 LEU A 55 -14.237 0.252 -16.067 1.00 72.43 C ATOM 848 CD2 LEU A 55 -13.270 2.323 -14.968 1.00 51.45 C ATOM 0 H LEU A 55 -11.157 -1.888 -13.350 1.00 40.01 H new ATOM 0 HA LEU A 55 -12.272 -1.498 -16.052 1.00 42.32 H new ATOM 0 HB2 LEU A 55 -12.774 -0.192 -13.826 1.00 31.44 H new ATOM 0 HB3 LEU A 55 -11.322 0.681 -14.273 1.00 31.44 H new ATOM 0 HG LEU A 55 -12.370 1.165 -16.505 1.00 31.53 H new ATOM 0 HD11 LEU A 55 -14.802 0.901 -16.736 1.00 72.43 H new ATOM 0 HD12 LEU A 55 -13.970 -0.665 -16.592 1.00 72.43 H new ATOM 0 HD13 LEU A 55 -14.847 0.007 -15.197 1.00 72.43 H new ATOM 0 HD21 LEU A 55 -13.854 2.932 -15.658 1.00 51.45 H new ATOM 0 HD22 LEU A 55 -13.837 2.169 -14.050 1.00 51.45 H new ATOM 0 HD23 LEU A 55 -12.336 2.834 -14.735 1.00 51.45 H new ATOM 860 N MET A 56 -10.263 -0.935 -17.296 1.00 73.25 N ATOM 861 CA MET A 56 -9.057 -0.743 -18.084 1.00 13.22 C ATOM 862 C MET A 56 -9.116 0.572 -18.864 1.00 42.10 C ATOM 863 O MET A 56 -10.197 1.106 -19.108 1.00 23.21 O ATOM 864 CB MET A 56 -8.893 -1.909 -19.060 1.00 74.22 C ATOM 865 CG MET A 56 -8.930 -3.250 -18.324 1.00 11.11 C ATOM 866 SD MET A 56 -7.272 -3.762 -17.904 1.00 53.43 S ATOM 867 CE MET A 56 -7.471 -4.053 -16.155 1.00 13.35 C ATOM 0 H MET A 56 -11.119 -1.027 -17.843 1.00 73.25 H new ATOM 0 HA MET A 56 -8.205 -0.704 -17.406 1.00 13.22 H new ATOM 0 HB2 MET A 56 -9.687 -1.878 -19.806 1.00 74.22 H new ATOM 0 HB3 MET A 56 -7.949 -1.810 -19.595 1.00 74.22 H new ATOM 0 HG2 MET A 56 -9.532 -3.161 -17.420 1.00 11.11 H new ATOM 0 HG3 MET A 56 -9.405 -4.005 -18.950 1.00 11.11 H new ATOM 0 HE1 MET A 56 -6.493 -4.067 -15.675 1.00 13.35 H new ATOM 0 HE2 MET A 56 -8.077 -3.258 -15.721 1.00 13.35 H new ATOM 0 HE3 MET A 56 -7.965 -5.012 -16.000 1.00 13.35 H new ATOM 877 N PRO A 57 -7.908 1.069 -19.244 1.00 12.22 N ATOM 878 CA PRO A 57 -7.812 2.311 -19.991 1.00 41.44 C ATOM 879 C PRO A 57 -8.225 2.107 -21.450 1.00 73.02 C ATOM 880 O PRO A 57 -8.358 3.071 -22.203 1.00 3.04 O ATOM 881 CB PRO A 57 -6.365 2.750 -19.840 1.00 44.41 C ATOM 882 CG PRO A 57 -5.596 1.512 -19.409 1.00 72.31 C ATOM 883 CD PRO A 57 -6.607 0.464 -18.973 1.00 14.34 C ATOM 0 HA PRO A 57 -8.489 3.079 -19.618 1.00 41.44 H new ATOM 0 HB2 PRO A 57 -5.976 3.144 -20.779 1.00 44.41 H new ATOM 0 HB3 PRO A 57 -6.273 3.544 -19.099 1.00 44.41 H new ATOM 0 HG2 PRO A 57 -4.986 1.136 -20.231 1.00 72.31 H new ATOM 0 HG3 PRO A 57 -4.916 1.750 -18.591 1.00 72.31 H new ATOM 0 HD2 PRO A 57 -6.479 -0.465 -19.528 1.00 14.34 H new ATOM 0 HD3 PRO A 57 -6.495 0.222 -17.916 1.00 14.34 H new ATOM 891 N ASP A 58 -8.418 0.845 -21.806 1.00 10.40 N ATOM 892 CA ASP A 58 -8.814 0.502 -23.161 1.00 41.13 C ATOM 893 C ASP A 58 -10.308 0.173 -23.184 1.00 21.24 C ATOM 894 O ASP A 58 -10.830 -0.291 -24.196 1.00 62.41 O ATOM 895 CB ASP A 58 -8.052 -0.726 -23.663 1.00 43.34 C ATOM 896 CG ASP A 58 -8.516 -1.266 -25.017 1.00 72.14 C ATOM 897 OD1 ASP A 58 -9.077 -0.528 -25.841 1.00 64.24 O ATOM 898 OD2 ASP A 58 -8.279 -2.519 -25.215 1.00 44.40 O ATOM 0 H ASP A 58 -8.307 0.048 -21.179 1.00 10.40 H new ATOM 0 HA ASP A 58 -8.590 1.354 -23.803 1.00 41.13 H new ATOM 0 HB2 ASP A 58 -6.994 -0.475 -23.732 1.00 43.34 H new ATOM 0 HB3 ASP A 58 -8.143 -1.520 -22.922 1.00 43.34 H new ATOM 904 N MET A 59 -10.954 0.426 -22.055 1.00 10.10 N ATOM 905 CA MET A 59 -12.378 0.162 -21.932 1.00 43.42 C ATOM 906 C MET A 59 -13.145 1.442 -21.595 1.00 12.24 C ATOM 907 O MET A 59 -14.300 1.385 -21.174 1.00 41.24 O ATOM 908 CB MET A 59 -12.612 -0.878 -20.835 1.00 4.10 C ATOM 909 CG MET A 59 -12.114 -2.257 -21.272 1.00 62.11 C ATOM 910 SD MET A 59 -12.804 -3.519 -20.215 1.00 15.41 S ATOM 911 CE MET A 59 -12.371 -2.854 -18.616 1.00 35.22 C ATOM 0 H MET A 59 -10.518 0.811 -21.217 1.00 10.10 H new ATOM 0 HA MET A 59 -12.742 -0.217 -22.887 1.00 43.42 H new ATOM 0 HB2 MET A 59 -12.097 -0.573 -19.924 1.00 4.10 H new ATOM 0 HB3 MET A 59 -13.675 -0.929 -20.598 1.00 4.10 H new ATOM 0 HG2 MET A 59 -12.398 -2.444 -22.308 1.00 62.11 H new ATOM 0 HG3 MET A 59 -11.025 -2.290 -21.229 1.00 62.11 H new ATOM 0 HE1 MET A 59 -11.888 -3.627 -18.019 1.00 35.22 H new ATOM 0 HE2 MET A 59 -11.688 -2.014 -18.744 1.00 35.22 H new ATOM 0 HE3 MET A 59 -13.273 -2.514 -18.107 1.00 35.22 H new ATOM 921 N VAL A 60 -12.473 2.567 -21.791 1.00 22.20 N ATOM 922 CA VAL A 60 -13.077 3.859 -21.513 1.00 31.54 C ATOM 923 C VAL A 60 -12.926 4.762 -22.738 1.00 4.32 C ATOM 924 O VAL A 60 -11.843 4.856 -23.315 1.00 33.42 O ATOM 925 CB VAL A 60 -12.465 4.461 -20.246 1.00 60.42 C ATOM 926 CG1 VAL A 60 -13.035 5.853 -19.971 1.00 10.45 C ATOM 927 CG2 VAL A 60 -12.671 3.536 -19.045 1.00 1.03 C ATOM 0 H VAL A 60 -11.515 2.610 -22.139 1.00 22.20 H new ATOM 0 HA VAL A 60 -14.144 3.749 -21.321 1.00 31.54 H new ATOM 0 HB VAL A 60 -11.392 4.565 -20.408 1.00 60.42 H new ATOM 0 HG11 VAL A 60 -12.584 6.259 -19.065 1.00 10.45 H new ATOM 0 HG12 VAL A 60 -12.813 6.510 -20.812 1.00 10.45 H new ATOM 0 HG13 VAL A 60 -14.115 5.784 -19.839 1.00 10.45 H new ATOM 0 HG21 VAL A 60 -12.227 3.987 -18.158 1.00 1.03 H new ATOM 0 HG22 VAL A 60 -13.738 3.386 -18.880 1.00 1.03 H new ATOM 0 HG23 VAL A 60 -12.195 2.575 -19.240 1.00 1.03 H new ATOM 937 N LYS A 61 -14.026 5.405 -23.099 1.00 14.11 N ATOM 938 CA LYS A 61 -14.030 6.298 -24.245 1.00 44.21 C ATOM 939 C LYS A 61 -13.571 7.689 -23.803 1.00 51.54 C ATOM 940 O LYS A 61 -13.799 8.089 -22.663 1.00 30.14 O ATOM 941 CB LYS A 61 -15.399 6.290 -24.927 1.00 71.21 C ATOM 942 CG LYS A 61 -16.148 4.988 -24.637 1.00 33.34 C ATOM 943 CD LYS A 61 -16.945 4.529 -25.859 1.00 52.05 C ATOM 944 CE LYS A 61 -18.442 4.471 -25.548 1.00 70.50 C ATOM 945 NZ LYS A 61 -19.234 4.866 -26.734 1.00 50.11 N ATOM 0 H LYS A 61 -14.922 5.325 -22.618 1.00 14.11 H new ATOM 0 HA LYS A 61 -13.323 5.953 -24.999 1.00 44.21 H new ATOM 0 HB2 LYS A 61 -15.988 7.138 -24.578 1.00 71.21 H new ATOM 0 HB3 LYS A 61 -15.274 6.410 -26.003 1.00 71.21 H new ATOM 0 HG2 LYS A 61 -15.438 4.212 -24.349 1.00 33.34 H new ATOM 0 HG3 LYS A 61 -16.822 5.132 -23.792 1.00 33.34 H new ATOM 0 HD2 LYS A 61 -16.769 5.212 -26.690 1.00 52.05 H new ATOM 0 HD3 LYS A 61 -16.597 3.546 -26.176 1.00 52.05 H new ATOM 0 HE2 LYS A 61 -18.716 3.462 -25.240 1.00 70.50 H new ATOM 0 HE3 LYS A 61 -18.672 5.133 -24.713 1.00 70.50 H new ATOM 0 HZ1 LYS A 61 -20.087 4.275 -26.794 1.00 50.11 H new ATOM 0 HZ2 LYS A 61 -19.510 5.865 -26.650 1.00 50.11 H new ATOM 0 HZ3 LYS A 61 -18.662 4.736 -27.593 1.00 50.11 H new ATOM 958 N GLY A 62 -12.933 8.389 -24.730 1.00 51.21 N ATOM 959 CA GLY A 62 -12.441 9.727 -24.451 1.00 4.44 C ATOM 960 C GLY A 62 -11.456 9.716 -23.279 1.00 73.12 C ATOM 961 O GLY A 62 -11.158 10.761 -22.704 1.00 41.53 O ATOM 0 H GLY A 62 -12.746 8.054 -25.675 1.00 51.21 H new ATOM 0 HA2 GLY A 62 -11.952 10.131 -25.338 1.00 4.44 H new ATOM 0 HA3 GLY A 62 -13.278 10.386 -24.221 1.00 4.44 H new ATOM 965 N TYR A 63 -10.979 8.522 -22.961 1.00 32.44 N ATOM 966 CA TYR A 63 -10.035 8.360 -21.868 1.00 43.22 C ATOM 967 C TYR A 63 -8.614 8.707 -22.316 1.00 45.32 C ATOM 968 O TYR A 63 -8.379 8.978 -23.493 1.00 5.11 O ATOM 969 CB TYR A 63 -10.087 6.881 -21.480 1.00 55.23 C ATOM 970 CG TYR A 63 -9.103 6.492 -20.376 1.00 10.13 C ATOM 971 CD1 TYR A 63 -9.481 6.583 -19.051 1.00 44.52 C ATOM 972 CD2 TYR A 63 -7.838 6.050 -20.703 1.00 65.24 C ATOM 973 CE1 TYR A 63 -8.554 6.217 -18.011 1.00 50.35 C ATOM 974 CE2 TYR A 63 -6.911 5.684 -19.664 1.00 30.43 C ATOM 975 CZ TYR A 63 -7.315 5.785 -18.369 1.00 40.40 C ATOM 976 OH TYR A 63 -6.440 5.440 -17.387 1.00 61.41 O ATOM 0 H TYR A 63 -11.228 7.657 -23.441 1.00 32.44 H new ATOM 0 HA TYR A 63 -10.292 9.019 -21.039 1.00 43.22 H new ATOM 0 HB2 TYR A 63 -11.098 6.637 -21.154 1.00 55.23 H new ATOM 0 HB3 TYR A 63 -9.883 6.277 -22.364 1.00 55.23 H new ATOM 0 HD1 TYR A 63 -10.472 6.929 -18.794 1.00 44.52 H new ATOM 0 HD2 TYR A 63 -7.543 5.978 -21.739 1.00 65.24 H new ATOM 0 HE1 TYR A 63 -8.836 6.284 -16.971 1.00 50.35 H new ATOM 0 HE2 TYR A 63 -5.918 5.337 -19.907 1.00 30.43 H new ATOM 0 HH TYR A 63 -6.550 6.045 -16.624 1.00 61.41 H new ATOM 986 N ALA A 64 -7.703 8.688 -21.354 1.00 43.03 N ATOM 987 CA ALA A 64 -6.311 8.997 -21.635 1.00 10.30 C ATOM 988 C ALA A 64 -5.529 9.048 -20.321 1.00 13.32 C ATOM 989 O ALA A 64 -6.113 9.228 -19.253 1.00 75.14 O ATOM 990 CB ALA A 64 -6.227 10.311 -22.415 1.00 11.14 C ATOM 0 H ALA A 64 -7.902 8.463 -20.379 1.00 43.03 H new ATOM 0 HA ALA A 64 -5.863 8.220 -22.255 1.00 10.30 H new ATOM 0 HB1 ALA A 64 -5.183 10.543 -22.626 1.00 11.14 H new ATOM 0 HB2 ALA A 64 -6.773 10.213 -23.353 1.00 11.14 H new ATOM 0 HB3 ALA A 64 -6.665 11.114 -21.822 1.00 11.14 H new ATOM 996 N PRO A 65 -4.185 8.883 -20.445 1.00 31.22 N ATOM 997 CA PRO A 65 -3.317 8.908 -19.280 1.00 13.23 C ATOM 998 C PRO A 65 -3.129 10.338 -18.767 1.00 61.43 C ATOM 999 O PRO A 65 -3.908 11.229 -19.103 1.00 23.35 O ATOM 1000 CB PRO A 65 -2.019 8.267 -19.742 1.00 51.11 C ATOM 1001 CG PRO A 65 -2.041 8.329 -21.261 1.00 11.53 C ATOM 1002 CD PRO A 65 -3.459 8.668 -21.693 1.00 25.02 C ATOM 0 HA PRO A 65 -3.734 8.364 -18.433 1.00 13.23 H new ATOM 0 HB2 PRO A 65 -1.156 8.800 -19.342 1.00 51.11 H new ATOM 0 HB3 PRO A 65 -1.947 7.237 -19.394 1.00 51.11 H new ATOM 0 HG2 PRO A 65 -1.341 9.083 -21.623 1.00 11.53 H new ATOM 0 HG3 PRO A 65 -1.730 7.375 -21.687 1.00 11.53 H new ATOM 0 HD2 PRO A 65 -3.479 9.558 -22.321 1.00 25.02 H new ATOM 0 HD3 PRO A 65 -3.901 7.858 -22.274 1.00 25.02 H new