USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=19 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 -161:sc= -2.12 USER MOD Set 1.2: A 21 MET CE :methyl -124:sc= -6.05! (180deg=-7.24!) USER MOD Set 2.1: A 14 ASN : amide:sc= 0.529 K(o=1,f=-13!) USER MOD Set 2.2: A 61 LYS NZ :NH3+ -116:sc= 0.475 (180deg=-1.96!) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.0523 F(o=-1.2,f=-0.052) USER MOD Single : A 4 SER OG : rot -96:sc= -0.452 USER MOD Single : A 9 GLN : amide:sc= -3.03! C(o=-3!,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot -60:sc= -1.62 USER MOD Single : A 22 MET CE :methyl -167:sc= -3.14 (180deg=-3.74!) USER MOD Single : A 23 THR OG1 : rot -113:sc= 0.259! USER MOD Single : A 24 THR OG1 : rot 171:sc= -0.0659 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 42 SER OG : rot 99:sc= -0.178 USER MOD Single : A 43 MET CE :methyl -120:sc= -3.51! (180deg=-7.36!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -7.16! C(o=-7.2!,f=-7.4!) USER MOD Single : A 47 GLN :FLIP amide:sc= -0.535 F(o=-1.7,f=-0.53) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 102:sc= 0.00396 USER MOD Single : A 54 THR OG1 : rot 150:sc= -5.44! USER MOD Single : A 56 MET CE :methyl -166:sc= -5.36! (180deg=-6.09!) USER MOD Single : A 59 MET CE :methyl 172:sc= -4.43 (180deg=-4.76) USER MOD Single : A 63 TYR OH : rot 155:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 32 N GLN A 2 -1.196 -0.967 -5.429 1.00 14.51 N ATOM 33 CA GLN A 2 -1.793 -0.226 -6.528 1.00 2.03 C ATOM 34 C GLN A 2 -3.283 -0.554 -6.642 1.00 0.45 C ATOM 35 O GLN A 2 -3.651 -1.662 -7.026 1.00 63.53 O ATOM 36 CB GLN A 2 -1.066 -0.515 -7.842 1.00 62.44 C ATOM 37 CG GLN A 2 -1.842 0.050 -9.034 1.00 23.21 C ATOM 38 CD GLN A 2 -2.005 1.566 -8.912 1.00 54.11 C ATOM 39 OE1 GLN A 2 -3.263 1.962 -8.734 1.00 52.33 O flip ATOM 40 NE2 GLN A 2 -1.053 2.326 -8.975 1.00 64.04 N flip ATOM 0 HA GLN A 2 -1.691 0.839 -6.321 1.00 2.03 H new ATOM 0 HB2 GLN A 2 -0.068 -0.078 -7.813 1.00 62.44 H new ATOM 0 HB3 GLN A 2 -0.940 -1.591 -7.963 1.00 62.44 H new ATOM 0 HG2 GLN A 2 -1.319 -0.190 -9.960 1.00 23.21 H new ATOM 0 HG3 GLN A 2 -2.823 -0.422 -9.091 1.00 23.21 H new ATOM 0 HE21 GLN A 2 -0.113 1.955 -9.113 1.00 64.04 H new ATOM 0 HE22 GLN A 2 -1.197 3.332 -8.890 1.00 64.04 H new ATOM 49 N GLU A 3 -4.101 0.431 -6.300 1.00 4.42 N ATOM 50 CA GLU A 3 -5.542 0.262 -6.359 1.00 35.31 C ATOM 51 C GLU A 3 -6.071 0.686 -7.731 1.00 11.05 C ATOM 52 O GLU A 3 -5.937 1.845 -8.120 1.00 12.10 O ATOM 53 CB GLU A 3 -6.233 1.043 -5.239 1.00 42.45 C ATOM 54 CG GLU A 3 -6.672 0.110 -4.109 1.00 40.23 C ATOM 55 CD GLU A 3 -7.838 0.712 -3.323 1.00 53.40 C ATOM 56 OE1 GLU A 3 -8.761 -0.016 -2.927 1.00 44.20 O ATOM 57 OE2 GLU A 3 -7.764 1.985 -3.126 1.00 43.12 O ATOM 0 H GLU A 3 -3.792 1.349 -5.981 1.00 4.42 H new ATOM 0 HA GLU A 3 -5.770 -0.794 -6.214 1.00 35.31 H new ATOM 0 HB2 GLU A 3 -5.554 1.800 -4.847 1.00 42.45 H new ATOM 0 HB3 GLU A 3 -7.100 1.568 -5.639 1.00 42.45 H new ATOM 0 HG2 GLU A 3 -6.967 -0.854 -4.523 1.00 40.23 H new ATOM 0 HG3 GLU A 3 -5.833 -0.074 -3.438 1.00 40.23 H new ATOM 65 N SER A 4 -6.661 -0.276 -8.425 1.00 42.34 N ATOM 66 CA SER A 4 -7.210 -0.016 -9.745 1.00 72.23 C ATOM 67 C SER A 4 -8.733 0.107 -9.663 1.00 51.32 C ATOM 68 O SER A 4 -9.357 -0.452 -8.763 1.00 32.12 O ATOM 69 CB SER A 4 -6.820 -1.119 -10.731 1.00 64.10 C ATOM 70 OG SER A 4 -5.415 -1.357 -10.736 1.00 65.23 O ATOM 0 H SER A 4 -6.771 -1.236 -8.098 1.00 42.34 H new ATOM 0 HA SER A 4 -6.794 0.924 -10.109 1.00 72.23 H new ATOM 0 HB2 SER A 4 -7.343 -2.039 -10.471 1.00 64.10 H new ATOM 0 HB3 SER A 4 -7.144 -0.840 -11.734 1.00 64.10 H new ATOM 0 HG SER A 4 -5.000 -0.853 -11.467 1.00 65.23 H new ATOM 76 N VAL A 5 -9.287 0.843 -10.615 1.00 52.42 N ATOM 77 CA VAL A 5 -10.725 1.047 -10.662 1.00 11.50 C ATOM 78 C VAL A 5 -11.420 -0.298 -10.882 1.00 41.20 C ATOM 79 O VAL A 5 -10.994 -1.091 -11.720 1.00 5.01 O ATOM 80 CB VAL A 5 -11.072 2.082 -11.734 1.00 52.14 C ATOM 81 CG1 VAL A 5 -12.588 2.218 -11.895 1.00 64.22 C ATOM 82 CG2 VAL A 5 -10.431 3.435 -11.419 1.00 62.11 C ATOM 0 H VAL A 5 -8.766 1.306 -11.360 1.00 52.42 H new ATOM 0 HA VAL A 5 -11.085 1.447 -9.714 1.00 11.50 H new ATOM 0 HB VAL A 5 -10.664 1.731 -12.682 1.00 52.14 H new ATOM 0 HG11 VAL A 5 -12.807 2.960 -12.663 1.00 64.22 H new ATOM 0 HG12 VAL A 5 -13.010 1.257 -12.188 1.00 64.22 H new ATOM 0 HG13 VAL A 5 -13.027 2.534 -10.949 1.00 64.22 H new ATOM 0 HG21 VAL A 5 -10.694 4.152 -12.197 1.00 62.11 H new ATOM 0 HG22 VAL A 5 -10.794 3.794 -10.456 1.00 62.11 H new ATOM 0 HG23 VAL A 5 -9.347 3.324 -11.379 1.00 62.11 H new ATOM 92 N VAL A 6 -12.478 -0.513 -10.115 1.00 35.30 N ATOM 93 CA VAL A 6 -13.236 -1.749 -10.216 1.00 15.14 C ATOM 94 C VAL A 6 -14.725 -1.420 -10.342 1.00 53.15 C ATOM 95 O VAL A 6 -15.279 -0.701 -9.512 1.00 21.43 O ATOM 96 CB VAL A 6 -12.924 -2.653 -9.022 1.00 23.33 C ATOM 97 CG1 VAL A 6 -13.653 -3.993 -9.143 1.00 12.32 C ATOM 98 CG2 VAL A 6 -11.415 -2.862 -8.872 1.00 54.22 C ATOM 0 H VAL A 6 -12.829 0.147 -9.421 1.00 35.30 H new ATOM 0 HA VAL A 6 -12.948 -2.302 -11.110 1.00 15.14 H new ATOM 0 HB VAL A 6 -13.285 -2.155 -8.122 1.00 23.33 H new ATOM 0 HG11 VAL A 6 -13.414 -4.616 -8.281 1.00 12.32 H new ATOM 0 HG12 VAL A 6 -14.729 -3.820 -9.178 1.00 12.32 H new ATOM 0 HG13 VAL A 6 -13.337 -4.498 -10.056 1.00 12.32 H new ATOM 0 HG21 VAL A 6 -11.220 -3.508 -8.016 1.00 54.22 H new ATOM 0 HG22 VAL A 6 -11.021 -3.328 -9.775 1.00 54.22 H new ATOM 0 HG23 VAL A 6 -10.928 -1.899 -8.718 1.00 54.22 H new ATOM 108 N ALA A 7 -15.331 -1.961 -11.389 1.00 31.41 N ATOM 109 CA ALA A 7 -16.745 -1.734 -11.635 1.00 70.43 C ATOM 110 C ALA A 7 -17.530 -1.990 -10.347 1.00 73.44 C ATOM 111 O ALA A 7 -17.703 -3.138 -9.939 1.00 5.32 O ATOM 112 CB ALA A 7 -17.212 -2.624 -12.789 1.00 64.22 C ATOM 0 H ALA A 7 -14.869 -2.556 -12.077 1.00 31.41 H new ATOM 0 HA ALA A 7 -16.922 -0.699 -11.929 1.00 70.43 H new ATOM 0 HB1 ALA A 7 -18.273 -2.454 -12.974 1.00 64.22 H new ATOM 0 HB2 ALA A 7 -16.644 -2.383 -13.687 1.00 64.22 H new ATOM 0 HB3 ALA A 7 -17.052 -3.670 -12.529 1.00 64.22 H new ATOM 118 N ALA A 8 -17.985 -0.902 -9.744 1.00 35.54 N ATOM 119 CA ALA A 8 -18.748 -0.995 -8.510 1.00 54.34 C ATOM 120 C ALA A 8 -20.058 -1.738 -8.780 1.00 60.43 C ATOM 121 O ALA A 8 -20.636 -2.334 -7.873 1.00 31.13 O ATOM 122 CB ALA A 8 -18.980 0.409 -7.947 1.00 73.21 C ATOM 0 H ALA A 8 -17.840 0.048 -10.086 1.00 35.54 H new ATOM 0 HA ALA A 8 -18.197 -1.561 -7.759 1.00 54.34 H new ATOM 0 HB1 ALA A 8 -19.552 0.340 -7.022 1.00 73.21 H new ATOM 0 HB2 ALA A 8 -18.020 0.883 -7.745 1.00 73.21 H new ATOM 0 HB3 ALA A 8 -19.534 1.005 -8.672 1.00 73.21 H new ATOM 128 N GLN A 9 -20.488 -1.679 -10.032 1.00 64.32 N ATOM 129 CA GLN A 9 -21.718 -2.340 -10.433 1.00 52.21 C ATOM 130 C GLN A 9 -21.705 -2.618 -11.937 1.00 75.25 C ATOM 131 O GLN A 9 -20.756 -2.258 -12.631 1.00 42.51 O ATOM 132 CB GLN A 9 -22.940 -1.508 -10.040 1.00 13.51 C ATOM 133 CG GLN A 9 -22.653 -0.011 -10.179 1.00 25.34 C ATOM 134 CD GLN A 9 -23.903 0.818 -9.879 1.00 72.33 C ATOM 135 OE1 GLN A 9 -24.119 1.286 -8.774 1.00 31.04 O ATOM 136 NE2 GLN A 9 -24.712 0.972 -10.923 1.00 55.34 N ATOM 0 H GLN A 9 -20.006 -1.183 -10.782 1.00 64.32 H new ATOM 0 HA GLN A 9 -21.784 -3.293 -9.908 1.00 52.21 H new ATOM 0 HB2 GLN A 9 -23.787 -1.779 -10.670 1.00 13.51 H new ATOM 0 HB3 GLN A 9 -23.222 -1.734 -9.012 1.00 13.51 H new ATOM 0 HG2 GLN A 9 -21.851 0.274 -9.498 1.00 25.34 H new ATOM 0 HG3 GLN A 9 -22.304 0.204 -11.189 1.00 25.34 H new ATOM 0 HE21 GLN A 9 -24.471 0.553 -11.821 1.00 55.34 H new ATOM 0 HE22 GLN A 9 -25.574 1.509 -10.826 1.00 55.34 H new ATOM 145 N LEU A 10 -22.771 -3.257 -12.398 1.00 22.43 N ATOM 146 CA LEU A 10 -22.894 -3.588 -13.807 1.00 71.42 C ATOM 147 C LEU A 10 -22.822 -2.304 -14.636 1.00 61.53 C ATOM 148 O LEU A 10 -23.615 -1.386 -14.436 1.00 35.34 O ATOM 149 CB LEU A 10 -24.160 -4.411 -14.056 1.00 13.43 C ATOM 150 CG LEU A 10 -24.432 -4.801 -15.510 1.00 62.00 C ATOM 151 CD1 LEU A 10 -23.732 -6.115 -15.865 1.00 12.53 C ATOM 152 CD2 LEU A 10 -25.935 -4.858 -15.791 1.00 43.10 C ATOM 0 H LEU A 10 -23.557 -3.554 -11.820 1.00 22.43 H new ATOM 0 HA LEU A 10 -22.064 -4.220 -14.124 1.00 71.42 H new ATOM 0 HB2 LEU A 10 -24.099 -5.323 -13.462 1.00 13.43 H new ATOM 0 HB3 LEU A 10 -25.015 -3.846 -13.686 1.00 13.43 H new ATOM 0 HG LEU A 10 -24.013 -4.028 -16.155 1.00 62.00 H new ATOM 0 HD11 LEU A 10 -23.941 -6.370 -16.904 1.00 12.53 H new ATOM 0 HD12 LEU A 10 -22.656 -6.003 -15.729 1.00 12.53 H new ATOM 0 HD13 LEU A 10 -24.099 -6.910 -15.216 1.00 12.53 H new ATOM 0 HD21 LEU A 10 -26.100 -5.137 -16.832 1.00 43.10 H new ATOM 0 HD22 LEU A 10 -26.399 -5.597 -15.139 1.00 43.10 H new ATOM 0 HD23 LEU A 10 -26.378 -3.880 -15.603 1.00 43.10 H new ATOM 164 N ILE A 11 -21.863 -2.281 -15.550 1.00 71.43 N ATOM 165 CA ILE A 11 -21.677 -1.125 -16.411 1.00 21.34 C ATOM 166 C ILE A 11 -21.790 -1.560 -17.873 1.00 43.02 C ATOM 167 O ILE A 11 -20.874 -2.180 -18.413 1.00 15.14 O ATOM 168 CB ILE A 11 -20.362 -0.417 -16.079 1.00 62.02 C ATOM 169 CG1 ILE A 11 -19.982 -0.625 -14.612 1.00 0.44 C ATOM 170 CG2 ILE A 11 -20.429 1.066 -16.450 1.00 33.04 C ATOM 171 CD1 ILE A 11 -18.836 0.305 -14.205 1.00 75.40 C ATOM 0 H ILE A 11 -21.206 -3.044 -15.713 1.00 71.43 H new ATOM 0 HA ILE A 11 -22.462 -0.389 -16.236 1.00 21.34 H new ATOM 0 HB ILE A 11 -19.572 -0.864 -16.682 1.00 62.02 H new ATOM 0 HG12 ILE A 11 -20.849 -0.439 -13.978 1.00 0.44 H new ATOM 0 HG13 ILE A 11 -19.688 -1.662 -14.452 1.00 0.44 H new ATOM 0 HG21 ILE A 11 -19.482 1.546 -16.204 1.00 33.04 H new ATOM 0 HG22 ILE A 11 -20.619 1.165 -17.519 1.00 33.04 H new ATOM 0 HG23 ILE A 11 -21.234 1.545 -15.892 1.00 33.04 H new ATOM 0 HD11 ILE A 11 -18.585 0.137 -13.158 1.00 75.40 H new ATOM 0 HD12 ILE A 11 -17.963 0.099 -14.824 1.00 75.40 H new ATOM 0 HD13 ILE A 11 -19.142 1.342 -14.343 1.00 75.40 H new ATOM 183 N PRO A 12 -22.950 -1.209 -18.489 1.00 50.44 N ATOM 184 CA PRO A 12 -23.194 -1.556 -19.879 1.00 14.30 C ATOM 185 C PRO A 12 -22.384 -0.660 -20.818 1.00 61.45 C ATOM 186 O PRO A 12 -21.806 0.336 -20.387 1.00 65.30 O ATOM 187 CB PRO A 12 -24.696 -1.406 -20.064 1.00 4.22 C ATOM 188 CG PRO A 12 -25.173 -0.538 -18.911 1.00 1.12 C ATOM 189 CD PRO A 12 -24.056 -0.474 -17.882 1.00 30.32 C ATOM 0 HA PRO A 12 -22.875 -2.570 -20.122 1.00 14.30 H new ATOM 0 HB2 PRO A 12 -24.927 -0.943 -21.023 1.00 4.22 H new ATOM 0 HB3 PRO A 12 -25.190 -2.378 -20.052 1.00 4.22 H new ATOM 0 HG2 PRO A 12 -25.424 0.462 -19.265 1.00 1.12 H new ATOM 0 HG3 PRO A 12 -26.077 -0.955 -18.468 1.00 1.12 H new ATOM 0 HD2 PRO A 12 -23.775 0.557 -17.666 1.00 30.32 H new ATOM 0 HD3 PRO A 12 -24.361 -0.926 -16.938 1.00 30.32 H new ATOM 197 N ILE A 13 -22.368 -1.047 -22.085 1.00 71.55 N ATOM 198 CA ILE A 13 -21.638 -0.292 -23.090 1.00 33.23 C ATOM 199 C ILE A 13 -22.300 1.075 -23.274 1.00 61.10 C ATOM 200 O ILE A 13 -23.525 1.177 -23.299 1.00 15.22 O ATOM 201 CB ILE A 13 -21.520 -1.098 -24.385 1.00 52.10 C ATOM 202 CG1 ILE A 13 -20.702 -0.338 -25.431 1.00 13.40 C ATOM 203 CG2 ILE A 13 -22.901 -1.493 -24.913 1.00 41.40 C ATOM 204 CD1 ILE A 13 -20.033 -1.303 -26.411 1.00 50.13 C ATOM 0 H ILE A 13 -22.849 -1.874 -22.439 1.00 71.55 H new ATOM 0 HA ILE A 13 -20.615 -0.110 -22.762 1.00 33.23 H new ATOM 0 HB ILE A 13 -20.984 -2.021 -24.165 1.00 52.10 H new ATOM 0 HG12 ILE A 13 -21.350 0.348 -25.976 1.00 13.40 H new ATOM 0 HG13 ILE A 13 -19.943 0.267 -24.935 1.00 13.40 H new ATOM 0 HG21 ILE A 13 -22.788 -2.065 -25.834 1.00 41.40 H new ATOM 0 HG22 ILE A 13 -23.415 -2.101 -24.169 1.00 41.40 H new ATOM 0 HG23 ILE A 13 -23.485 -0.594 -25.113 1.00 41.40 H new ATOM 0 HD11 ILE A 13 -19.458 -0.737 -27.144 1.00 50.13 H new ATOM 0 HD12 ILE A 13 -19.367 -1.972 -25.866 1.00 50.13 H new ATOM 0 HD13 ILE A 13 -20.796 -1.889 -26.923 1.00 50.13 H new ATOM 216 N ASN A 14 -21.459 2.091 -23.399 1.00 14.54 N ATOM 217 CA ASN A 14 -21.947 3.448 -23.580 1.00 13.11 C ATOM 218 C ASN A 14 -22.659 3.904 -22.305 1.00 1.24 C ATOM 219 O ASN A 14 -23.697 4.561 -22.370 1.00 3.32 O ATOM 220 CB ASN A 14 -22.950 3.523 -24.733 1.00 44.43 C ATOM 221 CG ASN A 14 -22.399 2.835 -25.984 1.00 11.10 C ATOM 222 OD1 ASN A 14 -21.259 3.022 -26.376 1.00 52.54 O ATOM 223 ND2 ASN A 14 -23.270 2.030 -26.586 1.00 41.10 N ATOM 0 H ASN A 14 -20.443 2.002 -23.379 1.00 14.54 H new ATOM 0 HA ASN A 14 -21.092 4.087 -23.802 1.00 13.11 H new ATOM 0 HB2 ASN A 14 -23.887 3.051 -24.436 1.00 44.43 H new ATOM 0 HB3 ASN A 14 -23.176 4.566 -24.956 1.00 44.43 H new ATOM 0 HD21 ASN A 14 -22.998 1.524 -27.429 1.00 41.10 H new ATOM 0 HD22 ASN A 14 -24.209 1.919 -26.205 1.00 41.10 H new ATOM 230 N THR A 15 -22.073 3.538 -21.175 1.00 24.44 N ATOM 231 CA THR A 15 -22.638 3.901 -19.886 1.00 64.11 C ATOM 232 C THR A 15 -21.760 4.947 -19.195 1.00 34.41 C ATOM 233 O THR A 15 -20.625 4.659 -18.819 1.00 41.34 O ATOM 234 CB THR A 15 -22.814 2.620 -19.069 1.00 23.51 C ATOM 235 OG1 THR A 15 -23.877 1.933 -19.724 1.00 40.30 O ATOM 236 CG2 THR A 15 -23.355 2.891 -17.664 1.00 33.12 C ATOM 0 H THR A 15 -21.212 2.993 -21.125 1.00 24.44 H new ATOM 0 HA THR A 15 -23.617 4.367 -20.000 1.00 64.11 H new ATOM 0 HB THR A 15 -21.857 2.103 -18.996 1.00 23.51 H new ATOM 0 HG1 THR A 15 -24.683 2.490 -19.711 1.00 40.30 H new ATOM 0 HG21 THR A 15 -23.461 1.948 -17.127 1.00 33.12 H new ATOM 0 HG22 THR A 15 -22.663 3.539 -17.126 1.00 33.12 H new ATOM 0 HG23 THR A 15 -24.327 3.379 -17.736 1.00 33.12 H new ATOM 244 N ALA A 16 -22.320 6.138 -19.048 1.00 14.30 N ATOM 245 CA ALA A 16 -21.603 7.228 -18.409 1.00 14.44 C ATOM 246 C ALA A 16 -21.145 6.785 -17.018 1.00 1.22 C ATOM 247 O ALA A 16 -21.966 6.590 -16.123 1.00 4.03 O ATOM 248 CB ALA A 16 -22.498 8.469 -18.360 1.00 22.22 C ATOM 0 H ALA A 16 -23.262 6.372 -19.360 1.00 14.30 H new ATOM 0 HA ALA A 16 -20.713 7.490 -18.982 1.00 14.44 H new ATOM 0 HB1 ALA A 16 -21.960 9.287 -17.881 1.00 22.22 H new ATOM 0 HB2 ALA A 16 -22.772 8.760 -19.374 1.00 22.22 H new ATOM 0 HB3 ALA A 16 -23.400 8.245 -17.790 1.00 22.22 H new ATOM 254 N LEU A 17 -19.835 6.639 -16.880 1.00 53.21 N ATOM 255 CA LEU A 17 -19.258 6.223 -15.614 1.00 22.45 C ATOM 256 C LEU A 17 -19.671 7.210 -14.520 1.00 72.32 C ATOM 257 O LEU A 17 -19.830 8.401 -14.782 1.00 42.11 O ATOM 258 CB LEU A 17 -17.743 6.051 -15.746 1.00 72.50 C ATOM 259 CG LEU A 17 -17.274 4.896 -16.634 1.00 55.12 C ATOM 260 CD1 LEU A 17 -15.781 5.014 -16.943 1.00 23.42 C ATOM 261 CD2 LEU A 17 -17.626 3.545 -16.008 1.00 41.11 C ATOM 0 H LEU A 17 -19.157 6.802 -17.625 1.00 53.21 H new ATOM 0 HA LEU A 17 -19.643 5.245 -15.324 1.00 22.45 H new ATOM 0 HB2 LEU A 17 -17.325 6.978 -16.139 1.00 72.50 H new ATOM 0 HB3 LEU A 17 -17.325 5.910 -14.749 1.00 72.50 H new ATOM 0 HG LEU A 17 -17.805 4.958 -17.584 1.00 55.12 H new ATOM 0 HD11 LEU A 17 -15.473 4.181 -17.575 1.00 23.42 H new ATOM 0 HD12 LEU A 17 -15.590 5.953 -17.462 1.00 23.42 H new ATOM 0 HD13 LEU A 17 -15.214 4.992 -16.012 1.00 23.42 H new ATOM 0 HD21 LEU A 17 -17.282 2.742 -16.659 1.00 41.11 H new ATOM 0 HD22 LEU A 17 -17.141 3.457 -15.036 1.00 41.11 H new ATOM 0 HD23 LEU A 17 -18.706 3.473 -15.883 1.00 41.11 H new ATOM 273 N THR A 18 -19.834 6.678 -13.318 1.00 31.42 N ATOM 274 CA THR A 18 -20.226 7.497 -12.184 1.00 31.04 C ATOM 275 C THR A 18 -19.510 7.029 -10.915 1.00 53.00 C ATOM 276 O THR A 18 -19.020 5.902 -10.854 1.00 53.40 O ATOM 277 CB THR A 18 -21.751 7.452 -12.072 1.00 73.15 C ATOM 278 OG1 THR A 18 -22.084 6.106 -12.402 1.00 42.14 O ATOM 279 CG2 THR A 18 -22.442 8.283 -13.156 1.00 32.32 C ATOM 0 H THR A 18 -19.702 5.689 -13.105 1.00 31.42 H new ATOM 0 HA THR A 18 -19.927 8.536 -12.325 1.00 31.04 H new ATOM 0 HB THR A 18 -22.054 7.813 -11.089 1.00 73.15 H new ATOM 0 HG1 THR A 18 -23.031 6.054 -12.649 1.00 42.14 H new ATOM 0 HG21 THR A 18 -23.523 8.217 -13.031 1.00 32.32 H new ATOM 0 HG22 THR A 18 -22.130 9.324 -13.071 1.00 32.32 H new ATOM 0 HG23 THR A 18 -22.166 7.901 -14.139 1.00 32.32 H new ATOM 287 N LEU A 19 -19.472 7.918 -9.933 1.00 75.03 N ATOM 288 CA LEU A 19 -18.825 7.610 -8.670 1.00 3.25 C ATOM 289 C LEU A 19 -19.609 6.508 -7.955 1.00 10.14 C ATOM 290 O LEU A 19 -19.131 5.936 -6.976 1.00 70.13 O ATOM 291 CB LEU A 19 -18.648 8.880 -7.835 1.00 14.14 C ATOM 292 CG LEU A 19 -17.664 8.784 -6.667 1.00 43.15 C ATOM 293 CD1 LEU A 19 -16.359 8.116 -7.105 1.00 4.22 C ATOM 294 CD2 LEU A 19 -17.422 10.158 -6.040 1.00 0.24 C ATOM 0 H LEU A 19 -19.879 8.852 -9.987 1.00 75.03 H new ATOM 0 HA LEU A 19 -17.819 7.226 -8.841 1.00 3.25 H new ATOM 0 HB2 LEU A 19 -18.320 9.682 -8.496 1.00 14.14 H new ATOM 0 HB3 LEU A 19 -19.622 9.170 -7.441 1.00 14.14 H new ATOM 0 HG LEU A 19 -18.107 8.153 -5.897 1.00 43.15 H new ATOM 0 HD11 LEU A 19 -15.677 8.060 -6.257 1.00 4.22 H new ATOM 0 HD12 LEU A 19 -16.569 7.110 -7.469 1.00 4.22 H new ATOM 0 HD13 LEU A 19 -15.900 8.701 -7.902 1.00 4.22 H new ATOM 0 HD21 LEU A 19 -16.719 10.062 -5.212 1.00 0.24 H new ATOM 0 HD22 LEU A 19 -17.009 10.833 -6.790 1.00 0.24 H new ATOM 0 HD23 LEU A 19 -18.365 10.560 -5.670 1.00 0.24 H new ATOM 306 N VAL A 20 -20.800 6.244 -8.471 1.00 32.42 N ATOM 307 CA VAL A 20 -21.655 5.220 -7.894 1.00 14.21 C ATOM 308 C VAL A 20 -21.561 3.948 -8.738 1.00 73.31 C ATOM 309 O VAL A 20 -22.231 2.957 -8.451 1.00 33.02 O ATOM 310 CB VAL A 20 -23.086 5.747 -7.763 1.00 71.51 C ATOM 311 CG1 VAL A 20 -23.093 7.226 -7.375 1.00 4.40 C ATOM 312 CG2 VAL A 20 -23.876 5.514 -9.053 1.00 3.31 C ATOM 0 H VAL A 20 -21.193 6.721 -9.282 1.00 32.42 H new ATOM 0 HA VAL A 20 -21.322 4.967 -6.887 1.00 14.21 H new ATOM 0 HB VAL A 20 -23.576 5.190 -6.965 1.00 71.51 H new ATOM 0 HG11 VAL A 20 -24.122 7.575 -7.289 1.00 4.40 H new ATOM 0 HG12 VAL A 20 -22.585 7.354 -6.419 1.00 4.40 H new ATOM 0 HG13 VAL A 20 -22.577 7.805 -8.140 1.00 4.40 H new ATOM 0 HG21 VAL A 20 -24.889 5.897 -8.933 1.00 3.31 H new ATOM 0 HG22 VAL A 20 -23.387 6.032 -9.878 1.00 3.31 H new ATOM 0 HG23 VAL A 20 -23.915 4.446 -9.268 1.00 3.31 H new ATOM 322 N MET A 21 -20.724 4.016 -9.763 1.00 12.23 N ATOM 323 CA MET A 21 -20.534 2.882 -10.651 1.00 22.14 C ATOM 324 C MET A 21 -19.054 2.504 -10.748 1.00 53.11 C ATOM 325 O MET A 21 -18.674 1.681 -11.579 1.00 24.22 O ATOM 326 CB MET A 21 -21.065 3.228 -12.043 1.00 11.41 C ATOM 327 CG MET A 21 -22.595 3.222 -12.063 1.00 70.32 C ATOM 328 SD MET A 21 -23.182 2.809 -13.697 1.00 52.15 S ATOM 329 CE MET A 21 -22.136 3.871 -14.680 1.00 21.41 C ATOM 0 H MET A 21 -20.170 4.839 -9.998 1.00 12.23 H new ATOM 0 HA MET A 21 -21.082 2.031 -10.245 1.00 22.14 H new ATOM 0 HB2 MET A 21 -20.698 4.209 -12.343 1.00 11.41 H new ATOM 0 HB3 MET A 21 -20.685 2.510 -12.770 1.00 11.41 H new ATOM 0 HG2 MET A 21 -22.974 2.501 -11.339 1.00 70.32 H new ATOM 0 HG3 MET A 21 -22.975 4.200 -11.768 1.00 70.32 H new ATOM 0 HE1 MET A 21 -22.755 4.513 -15.307 1.00 21.41 H new ATOM 0 HE2 MET A 21 -21.523 4.488 -14.023 1.00 21.41 H new ATOM 0 HE3 MET A 21 -21.490 3.262 -15.312 1.00 21.41 H new ATOM 339 N MET A 22 -18.260 3.124 -9.887 1.00 53.05 N ATOM 340 CA MET A 22 -16.831 2.863 -9.866 1.00 40.21 C ATOM 341 C MET A 22 -16.306 2.803 -8.430 1.00 40.32 C ATOM 342 O MET A 22 -16.895 3.392 -7.525 1.00 32.20 O ATOM 343 CB MET A 22 -16.099 3.967 -10.632 1.00 21.01 C ATOM 344 CG MET A 22 -16.482 3.953 -12.113 1.00 41.12 C ATOM 345 SD MET A 22 -15.455 5.097 -13.020 1.00 43.01 S ATOM 346 CE MET A 22 -16.158 6.644 -12.475 1.00 52.41 C ATOM 0 H MET A 22 -18.579 3.806 -9.199 1.00 53.05 H new ATOM 0 HA MET A 22 -16.650 1.898 -10.340 1.00 40.21 H new ATOM 0 HB2 MET A 22 -16.342 4.937 -10.199 1.00 21.01 H new ATOM 0 HB3 MET A 22 -15.022 3.833 -10.530 1.00 21.01 H new ATOM 0 HG2 MET A 22 -16.366 2.948 -12.518 1.00 41.12 H new ATOM 0 HG3 MET A 22 -17.532 4.224 -12.228 1.00 41.12 H new ATOM 0 HE1 MET A 22 -15.796 7.452 -13.111 1.00 52.41 H new ATOM 0 HE2 MET A 22 -17.245 6.592 -12.538 1.00 52.41 H new ATOM 0 HE3 MET A 22 -15.863 6.834 -11.443 1.00 52.41 H new ATOM 356 N THR A 23 -15.204 2.087 -8.267 1.00 25.14 N ATOM 357 CA THR A 23 -14.592 1.943 -6.956 1.00 74.52 C ATOM 358 C THR A 23 -13.134 1.503 -7.094 1.00 24.34 C ATOM 359 O THR A 23 -12.596 1.460 -8.199 1.00 42.20 O ATOM 360 CB THR A 23 -15.446 0.969 -6.141 1.00 53.30 C ATOM 361 OG1 THR A 23 -14.794 0.911 -4.875 1.00 51.44 O ATOM 362 CG2 THR A 23 -15.364 -0.465 -6.668 1.00 55.33 C ATOM 0 H THR A 23 -14.718 1.600 -9.020 1.00 25.14 H new ATOM 0 HA THR A 23 -14.563 2.895 -6.426 1.00 74.52 H new ATOM 0 HB THR A 23 -16.484 1.301 -6.152 1.00 53.30 H new ATOM 0 HG1 THR A 23 -14.418 0.016 -4.741 1.00 51.44 H new ATOM 0 HG21 THR A 23 -15.988 -1.114 -6.054 1.00 55.33 H new ATOM 0 HG22 THR A 23 -15.715 -0.494 -7.700 1.00 55.33 H new ATOM 0 HG23 THR A 23 -14.331 -0.809 -6.626 1.00 55.33 H new ATOM 370 N THR A 24 -12.535 1.186 -5.955 1.00 5.40 N ATOM 371 CA THR A 24 -11.148 0.751 -5.934 1.00 53.33 C ATOM 372 C THR A 24 -11.030 -0.620 -5.266 1.00 43.13 C ATOM 373 O THR A 24 -11.816 -0.953 -4.381 1.00 71.32 O ATOM 374 CB THR A 24 -10.322 1.838 -5.243 1.00 31.41 C ATOM 375 OG1 THR A 24 -10.664 1.710 -3.865 1.00 61.25 O ATOM 376 CG2 THR A 24 -10.784 3.249 -5.612 1.00 71.21 C ATOM 0 H THR A 24 -12.985 1.222 -5.040 1.00 5.40 H new ATOM 0 HA THR A 24 -10.759 0.620 -6.944 1.00 53.33 H new ATOM 0 HB THR A 24 -9.272 1.719 -5.509 1.00 31.41 H new ATOM 0 HG1 THR A 24 -10.070 2.274 -3.327 1.00 61.25 H new ATOM 0 HG21 THR A 24 -10.165 3.982 -5.095 1.00 71.21 H new ATOM 0 HG22 THR A 24 -10.692 3.392 -6.689 1.00 71.21 H new ATOM 0 HG23 THR A 24 -11.825 3.380 -5.316 1.00 71.21 H new ATOM 384 N ARG A 25 -10.040 -1.378 -5.716 1.00 14.13 N ATOM 385 CA ARG A 25 -9.809 -2.706 -5.173 1.00 4.45 C ATOM 386 C ARG A 25 -8.617 -3.364 -5.870 1.00 44.21 C ATOM 387 O ARG A 25 -8.498 -3.304 -7.093 1.00 20.21 O ATOM 388 CB ARG A 25 -11.043 -3.593 -5.342 1.00 34.04 C ATOM 389 CG ARG A 25 -11.263 -4.468 -4.106 1.00 30.12 C ATOM 390 CD ARG A 25 -10.646 -5.855 -4.299 1.00 53.13 C ATOM 391 NE ARG A 25 -11.328 -6.838 -3.428 1.00 3.13 N ATOM 392 CZ ARG A 25 -10.755 -7.974 -2.977 1.00 34.40 C ATOM 393 NH1 ARG A 25 -9.484 -8.281 -3.313 1.00 33.34 N ATOM 394 NH2 ARG A 25 -11.457 -8.781 -2.203 1.00 74.33 N ATOM 0 H ARG A 25 -9.389 -1.098 -6.450 1.00 14.13 H new ATOM 0 HA ARG A 25 -9.598 -2.597 -4.109 1.00 4.45 H new ATOM 0 HB2 ARG A 25 -11.922 -2.971 -5.513 1.00 34.04 H new ATOM 0 HB3 ARG A 25 -10.924 -4.224 -6.222 1.00 34.04 H new ATOM 0 HG2 ARG A 25 -10.821 -3.988 -3.233 1.00 30.12 H new ATOM 0 HG3 ARG A 25 -12.331 -4.565 -3.910 1.00 30.12 H new ATOM 0 HD2 ARG A 25 -10.733 -6.159 -5.342 1.00 53.13 H new ATOM 0 HD3 ARG A 25 -9.582 -5.825 -4.064 1.00 53.13 H new ATOM 0 HE ARG A 25 -12.291 -6.645 -3.151 1.00 3.13 H new ATOM 0 HH11 ARG A 25 -8.949 -7.652 -3.912 1.00 33.34 H new ATOM 0 HH12 ARG A 25 -9.059 -9.141 -2.968 1.00 33.34 H new ATOM 0 HH21 ARG A 25 -12.417 -8.542 -1.955 1.00 74.33 H new ATOM 0 HH22 ARG A 25 -11.039 -9.643 -1.854 1.00 74.33 H new ATOM 407 N VAL A 26 -7.764 -3.977 -5.062 1.00 44.44 N ATOM 408 CA VAL A 26 -6.585 -4.645 -5.587 1.00 30.41 C ATOM 409 C VAL A 26 -7.017 -5.868 -6.399 1.00 23.22 C ATOM 410 O VAL A 26 -7.430 -6.879 -5.833 1.00 21.21 O ATOM 411 CB VAL A 26 -5.629 -4.994 -4.444 1.00 40.42 C ATOM 412 CG1 VAL A 26 -4.238 -5.339 -4.979 1.00 60.32 C ATOM 413 CG2 VAL A 26 -5.557 -3.856 -3.424 1.00 1.13 C ATOM 0 H VAL A 26 -7.866 -4.025 -4.048 1.00 44.44 H new ATOM 0 HA VAL A 26 -6.039 -3.984 -6.260 1.00 30.41 H new ATOM 0 HB VAL A 26 -6.021 -5.875 -3.936 1.00 40.42 H new ATOM 0 HG11 VAL A 26 -3.578 -5.583 -4.146 1.00 60.32 H new ATOM 0 HG12 VAL A 26 -4.308 -6.195 -5.650 1.00 60.32 H new ATOM 0 HG13 VAL A 26 -3.835 -4.485 -5.523 1.00 60.32 H new ATOM 0 HG21 VAL A 26 -4.871 -4.129 -2.622 1.00 1.13 H new ATOM 0 HG22 VAL A 26 -5.200 -2.950 -3.914 1.00 1.13 H new ATOM 0 HG23 VAL A 26 -6.548 -3.677 -3.008 1.00 1.13 H new ATOM 423 N VAL A 27 -6.906 -5.736 -7.712 1.00 52.44 N ATOM 424 CA VAL A 27 -7.280 -6.817 -8.608 1.00 21.11 C ATOM 425 C VAL A 27 -6.124 -7.099 -9.570 1.00 74.03 C ATOM 426 O VAL A 27 -5.204 -6.293 -9.694 1.00 1.43 O ATOM 427 CB VAL A 27 -8.586 -6.474 -9.327 1.00 13.34 C ATOM 428 CG1 VAL A 27 -9.677 -6.086 -8.326 1.00 70.40 C ATOM 429 CG2 VAL A 27 -8.369 -5.365 -10.358 1.00 54.31 C ATOM 0 H VAL A 27 -6.562 -4.896 -8.178 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.466 -7.732 -8.045 1.00 21.11 H new ATOM 0 HB VAL A 27 -8.920 -7.365 -9.859 1.00 13.34 H new ATOM 0 HG11 VAL A 27 -10.595 -5.847 -8.863 1.00 70.40 H new ATOM 0 HG12 VAL A 27 -9.860 -6.919 -7.647 1.00 70.40 H new ATOM 0 HG13 VAL A 27 -9.354 -5.216 -7.755 1.00 70.40 H new ATOM 0 HG21 VAL A 27 -9.313 -5.140 -10.855 1.00 54.31 H new ATOM 0 HG22 VAL A 27 -8.000 -4.470 -9.857 1.00 54.31 H new ATOM 0 HG23 VAL A 27 -7.639 -5.694 -11.098 1.00 54.31 H new ATOM 439 N SER A 28 -6.210 -8.246 -10.228 1.00 33.25 N ATOM 440 CA SER A 28 -5.183 -8.645 -11.175 1.00 53.51 C ATOM 441 C SER A 28 -5.828 -9.274 -12.412 1.00 10.41 C ATOM 442 O SER A 28 -6.679 -10.154 -12.293 1.00 51.50 O ATOM 443 CB SER A 28 -4.194 -9.622 -10.537 1.00 13.11 C ATOM 444 OG SER A 28 -2.949 -9.650 -11.229 1.00 51.33 O ATOM 0 H SER A 28 -6.976 -8.912 -10.124 1.00 33.25 H new ATOM 0 HA SER A 28 -4.630 -7.755 -11.474 1.00 53.51 H new ATOM 0 HB2 SER A 28 -4.025 -9.340 -9.498 1.00 13.11 H new ATOM 0 HB3 SER A 28 -4.627 -10.622 -10.529 1.00 13.11 H new ATOM 0 HG SER A 28 -2.345 -10.284 -10.790 1.00 51.33 H new ATOM 450 N PRO A 29 -5.386 -8.785 -13.602 1.00 12.03 N ATOM 451 CA PRO A 29 -4.375 -7.742 -13.654 1.00 35.53 C ATOM 452 C PRO A 29 -4.969 -6.384 -13.277 1.00 12.33 C ATOM 453 O PRO A 29 -6.187 -6.209 -13.289 1.00 62.22 O ATOM 454 CB PRO A 29 -3.841 -7.783 -15.076 1.00 71.20 C ATOM 455 CG PRO A 29 -4.887 -8.524 -15.893 1.00 52.33 C ATOM 456 CD PRO A 29 -5.836 -9.210 -14.924 1.00 64.41 C ATOM 0 HA PRO A 29 -3.570 -7.900 -12.936 1.00 35.53 H new ATOM 0 HB2 PRO A 29 -3.684 -6.776 -15.463 1.00 71.20 H new ATOM 0 HB3 PRO A 29 -2.879 -8.294 -15.117 1.00 71.20 H new ATOM 0 HG2 PRO A 29 -5.432 -7.831 -16.534 1.00 52.33 H new ATOM 0 HG3 PRO A 29 -4.413 -9.257 -16.546 1.00 52.33 H new ATOM 0 HD2 PRO A 29 -6.869 -8.914 -15.105 1.00 64.41 H new ATOM 0 HD3 PRO A 29 -5.792 -10.294 -15.028 1.00 64.41 H new ATOM 464 N THR A 30 -4.082 -5.456 -12.950 1.00 45.25 N ATOM 465 CA THR A 30 -4.502 -4.118 -12.571 1.00 15.13 C ATOM 466 C THR A 30 -4.829 -3.288 -13.814 1.00 64.52 C ATOM 467 O THR A 30 -4.252 -3.506 -14.879 1.00 2.23 O ATOM 468 CB THR A 30 -3.402 -3.505 -11.703 1.00 0.44 C ATOM 469 OG1 THR A 30 -2.193 -3.983 -12.285 1.00 61.15 O ATOM 470 CG2 THR A 30 -3.385 -4.080 -10.285 1.00 75.10 C ATOM 0 H THR A 30 -3.073 -5.605 -12.940 1.00 45.25 H new ATOM 0 HA THR A 30 -5.421 -4.144 -11.986 1.00 15.13 H new ATOM 0 HB THR A 30 -3.539 -2.425 -11.655 1.00 0.44 H new ATOM 0 HG1 THR A 30 -1.428 -3.632 -11.784 1.00 61.15 H new ATOM 0 HG21 THR A 30 -2.586 -3.611 -9.712 1.00 75.10 H new ATOM 0 HG22 THR A 30 -4.342 -3.884 -9.801 1.00 75.10 H new ATOM 0 HG23 THR A 30 -3.215 -5.156 -10.331 1.00 75.10 H new ATOM 478 N GLY A 31 -5.752 -2.355 -13.638 1.00 73.12 N ATOM 479 CA GLY A 31 -6.162 -1.492 -14.733 1.00 12.12 C ATOM 480 C GLY A 31 -6.041 -0.017 -14.343 1.00 62.33 C ATOM 481 O GLY A 31 -5.141 0.358 -13.594 1.00 3.41 O ATOM 0 H GLY A 31 -6.228 -2.177 -12.754 1.00 73.12 H new ATOM 0 HA2 GLY A 31 -5.545 -1.692 -15.609 1.00 12.12 H new ATOM 0 HA3 GLY A 31 -7.192 -1.715 -15.011 1.00 12.12 H new ATOM 485 N ILE A 32 -6.960 0.778 -14.870 1.00 10.42 N ATOM 486 CA ILE A 32 -6.967 2.204 -14.587 1.00 32.44 C ATOM 487 C ILE A 32 -6.740 2.423 -13.090 1.00 23.24 C ATOM 488 O ILE A 32 -7.271 1.684 -12.262 1.00 72.35 O ATOM 489 CB ILE A 32 -8.250 2.848 -15.115 1.00 15.25 C ATOM 490 CG1 ILE A 32 -8.324 2.753 -16.640 1.00 13.52 C ATOM 491 CG2 ILE A 32 -8.382 4.291 -14.623 1.00 5.22 C ATOM 492 CD1 ILE A 32 -9.777 2.740 -17.119 1.00 14.33 C ATOM 0 H ILE A 32 -7.705 0.463 -15.491 1.00 10.42 H new ATOM 0 HA ILE A 32 -6.150 2.701 -15.110 1.00 32.44 H new ATOM 0 HB ILE A 32 -9.100 2.293 -14.717 1.00 15.25 H new ATOM 0 HG12 ILE A 32 -7.798 3.597 -17.086 1.00 13.52 H new ATOM 0 HG13 ILE A 32 -7.818 1.848 -16.976 1.00 13.52 H new ATOM 0 HG21 ILE A 32 -9.303 4.726 -15.013 1.00 5.22 H new ATOM 0 HG22 ILE A 32 -8.408 4.303 -13.533 1.00 5.22 H new ATOM 0 HG23 ILE A 32 -7.530 4.874 -14.972 1.00 5.22 H new ATOM 0 HD11 ILE A 32 -9.801 2.672 -18.207 1.00 14.33 H new ATOM 0 HD12 ILE A 32 -10.294 1.881 -16.690 1.00 14.33 H new ATOM 0 HD13 ILE A 32 -10.273 3.657 -16.802 1.00 14.33 H new ATOM 504 N PRO A 33 -5.928 3.469 -12.779 1.00 30.23 N ATOM 505 CA PRO A 33 -5.624 3.795 -11.396 1.00 24.31 C ATOM 506 C PRO A 33 -6.815 4.473 -10.717 1.00 74.11 C ATOM 507 O PRO A 33 -7.572 5.197 -11.362 1.00 2.50 O ATOM 508 CB PRO A 33 -4.393 4.684 -11.463 1.00 40.20 C ATOM 509 CG PRO A 33 -4.330 5.202 -12.891 1.00 31.31 C ATOM 510 CD PRO A 33 -5.281 4.366 -13.732 1.00 20.31 C ATOM 0 HA PRO A 33 -5.428 2.911 -10.789 1.00 24.31 H new ATOM 0 HB2 PRO A 33 -4.466 5.507 -10.752 1.00 40.20 H new ATOM 0 HB3 PRO A 33 -3.493 4.124 -11.211 1.00 40.20 H new ATOM 0 HG2 PRO A 33 -4.612 6.254 -12.928 1.00 31.31 H new ATOM 0 HG3 PRO A 33 -3.314 5.130 -13.279 1.00 31.31 H new ATOM 0 HD2 PRO A 33 -6.011 4.992 -14.245 1.00 20.31 H new ATOM 0 HD3 PRO A 33 -4.745 3.808 -14.500 1.00 20.31 H new ATOM 518 N ALA A 34 -6.945 4.214 -9.424 1.00 74.23 N ATOM 519 CA ALA A 34 -8.032 4.790 -8.651 1.00 52.31 C ATOM 520 C ALA A 34 -7.934 6.316 -8.700 1.00 44.31 C ATOM 521 O ALA A 34 -8.912 7.014 -8.438 1.00 32.11 O ATOM 522 CB ALA A 34 -7.985 4.249 -7.221 1.00 62.40 C ATOM 0 H ALA A 34 -6.315 3.613 -8.892 1.00 74.23 H new ATOM 0 HA ALA A 34 -8.996 4.507 -9.075 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -8.801 4.681 -6.641 1.00 62.40 H new ATOM 0 HB2 ALA A 34 -8.088 3.164 -7.239 1.00 62.40 H new ATOM 0 HB3 ALA A 34 -7.033 4.516 -6.762 1.00 62.40 H new ATOM 528 N GLU A 35 -6.743 6.790 -9.038 1.00 32.03 N ATOM 529 CA GLU A 35 -6.504 8.221 -9.124 1.00 70.44 C ATOM 530 C GLU A 35 -7.216 8.805 -10.346 1.00 72.31 C ATOM 531 O GLU A 35 -7.209 10.017 -10.552 1.00 14.40 O ATOM 532 CB GLU A 35 -5.005 8.524 -9.166 1.00 51.33 C ATOM 533 CG GLU A 35 -4.220 7.527 -8.312 1.00 5.50 C ATOM 534 CD GLU A 35 -3.070 8.221 -7.578 1.00 62.13 C ATOM 535 OE1 GLU A 35 -2.629 7.742 -6.523 1.00 32.41 O ATOM 536 OE2 GLU A 35 -2.632 9.295 -8.143 1.00 22.03 O ATOM 0 H GLU A 35 -5.934 6.208 -9.255 1.00 32.03 H new ATOM 0 HA GLU A 35 -6.912 8.693 -8.230 1.00 70.44 H new ATOM 0 HB2 GLU A 35 -4.651 8.484 -10.196 1.00 51.33 H new ATOM 0 HB3 GLU A 35 -4.825 9.537 -8.806 1.00 51.33 H new ATOM 0 HG2 GLU A 35 -4.887 7.057 -7.589 1.00 5.50 H new ATOM 0 HG3 GLU A 35 -3.825 6.732 -8.945 1.00 5.50 H new ATOM 544 N ASP A 36 -7.814 7.915 -11.125 1.00 23.34 N ATOM 545 CA ASP A 36 -8.529 8.327 -12.320 1.00 70.24 C ATOM 546 C ASP A 36 -10.034 8.188 -12.083 1.00 20.34 C ATOM 547 O ASP A 36 -10.832 8.386 -12.998 1.00 4.13 O ATOM 548 CB ASP A 36 -8.156 7.448 -13.516 1.00 31.33 C ATOM 549 CG ASP A 36 -6.685 7.512 -13.931 1.00 60.54 C ATOM 550 OD1 ASP A 36 -5.839 8.053 -13.204 1.00 62.33 O ATOM 551 OD2 ASP A 36 -6.416 6.968 -15.070 1.00 52.42 O ATOM 0 H ASP A 36 -7.818 6.910 -10.951 1.00 23.34 H new ATOM 0 HA ASP A 36 -8.259 9.361 -12.534 1.00 70.24 H new ATOM 0 HB2 ASP A 36 -8.407 6.414 -13.280 1.00 31.33 H new ATOM 0 HB3 ASP A 36 -8.771 7.739 -14.367 1.00 31.33 H new ATOM 557 N ILE A 37 -10.377 7.848 -10.849 1.00 22.22 N ATOM 558 CA ILE A 37 -11.772 7.680 -10.479 1.00 60.11 C ATOM 559 C ILE A 37 -12.554 8.935 -10.871 1.00 44.41 C ATOM 560 O ILE A 37 -13.605 8.844 -11.503 1.00 42.43 O ATOM 561 CB ILE A 37 -11.894 7.317 -8.998 1.00 2.23 C ATOM 562 CG1 ILE A 37 -11.935 5.800 -8.806 1.00 74.23 C ATOM 563 CG2 ILE A 37 -13.101 8.009 -8.361 1.00 74.44 C ATOM 564 CD1 ILE A 37 -12.562 5.434 -7.459 1.00 45.00 C ATOM 0 H ILE A 37 -9.713 7.684 -10.093 1.00 22.22 H new ATOM 0 HA ILE A 37 -12.213 6.846 -11.025 1.00 60.11 H new ATOM 0 HB ILE A 37 -11.005 7.682 -8.483 1.00 2.23 H new ATOM 0 HG12 ILE A 37 -12.507 5.343 -9.613 1.00 74.23 H new ATOM 0 HG13 ILE A 37 -10.924 5.395 -8.863 1.00 74.23 H new ATOM 0 HG21 ILE A 37 -13.164 7.734 -7.308 1.00 74.44 H new ATOM 0 HG22 ILE A 37 -12.988 9.090 -8.447 1.00 74.44 H new ATOM 0 HG23 ILE A 37 -14.011 7.697 -8.873 1.00 74.44 H new ATOM 0 HD11 ILE A 37 -12.579 4.350 -7.348 1.00 45.00 H new ATOM 0 HD12 ILE A 37 -11.974 5.872 -6.653 1.00 45.00 H new ATOM 0 HD13 ILE A 37 -13.581 5.819 -7.415 1.00 45.00 H new ATOM 576 N PRO A 38 -11.996 10.109 -10.469 1.00 63.32 N ATOM 577 CA PRO A 38 -12.629 11.381 -10.772 1.00 21.12 C ATOM 578 C PRO A 38 -12.436 11.753 -12.243 1.00 50.23 C ATOM 579 O PRO A 38 -12.928 12.786 -12.696 1.00 4.14 O ATOM 580 CB PRO A 38 -11.988 12.376 -9.818 1.00 41.03 C ATOM 581 CG PRO A 38 -10.699 11.726 -9.343 1.00 4.44 C ATOM 582 CD PRO A 38 -10.752 10.255 -9.719 1.00 22.21 C ATOM 0 HA PRO A 38 -13.710 11.357 -10.634 1.00 21.12 H new ATOM 0 HB2 PRO A 38 -11.787 13.323 -10.319 1.00 41.03 H new ATOM 0 HB3 PRO A 38 -12.648 12.593 -8.978 1.00 41.03 H new ATOM 0 HG2 PRO A 38 -9.837 12.207 -9.804 1.00 4.44 H new ATOM 0 HG3 PRO A 38 -10.589 11.840 -8.265 1.00 4.44 H new ATOM 0 HD2 PRO A 38 -9.890 9.969 -10.322 1.00 22.21 H new ATOM 0 HD3 PRO A 38 -10.746 9.619 -8.833 1.00 22.21 H new ATOM 590 N ARG A 39 -11.719 10.891 -12.950 1.00 14.34 N ATOM 591 CA ARG A 39 -11.456 11.117 -14.361 1.00 24.44 C ATOM 592 C ARG A 39 -12.447 10.328 -15.218 1.00 63.55 C ATOM 593 O ARG A 39 -12.974 10.847 -16.201 1.00 1.22 O ATOM 594 CB ARG A 39 -10.030 10.700 -14.728 1.00 2.33 C ATOM 595 CG ARG A 39 -9.001 11.571 -14.003 1.00 61.42 C ATOM 596 CD ARG A 39 -7.671 11.593 -14.760 1.00 74.02 C ATOM 597 NE ARG A 39 -7.372 10.247 -15.296 1.00 64.53 N ATOM 598 CZ ARG A 39 -6.612 10.019 -16.389 1.00 30.31 C ATOM 599 NH1 ARG A 39 -6.068 11.048 -17.072 1.00 11.30 N ATOM 600 NH2 ARG A 39 -6.409 8.774 -16.779 1.00 53.23 N ATOM 0 H ARG A 39 -11.312 10.035 -12.572 1.00 14.34 H new ATOM 0 HA ARG A 39 -11.572 12.183 -14.554 1.00 24.44 H new ATOM 0 HB2 ARG A 39 -9.875 9.653 -14.467 1.00 2.33 H new ATOM 0 HB3 ARG A 39 -9.888 10.784 -15.806 1.00 2.33 H new ATOM 0 HG2 ARG A 39 -9.384 12.587 -13.904 1.00 61.42 H new ATOM 0 HG3 ARG A 39 -8.843 11.190 -12.994 1.00 61.42 H new ATOM 0 HD2 ARG A 39 -7.719 12.316 -15.575 1.00 74.02 H new ATOM 0 HD3 ARG A 39 -6.870 11.915 -14.095 1.00 74.02 H new ATOM 0 HE ARG A 39 -7.764 9.441 -14.810 1.00 64.53 H new ATOM 0 HH11 ARG A 39 -6.230 12.007 -16.764 1.00 11.30 H new ATOM 0 HH12 ARG A 39 -5.495 10.867 -17.896 1.00 11.30 H new ATOM 0 HH21 ARG A 39 -6.824 8.002 -16.257 1.00 53.23 H new ATOM 0 HH22 ARG A 39 -5.838 8.584 -17.602 1.00 53.23 H new ATOM 613 N LEU A 40 -12.670 9.085 -14.816 1.00 54.21 N ATOM 614 CA LEU A 40 -13.589 8.219 -15.536 1.00 1.33 C ATOM 615 C LEU A 40 -15.007 8.782 -15.424 1.00 51.53 C ATOM 616 O LEU A 40 -15.812 8.632 -16.342 1.00 14.32 O ATOM 617 CB LEU A 40 -13.460 6.776 -15.045 1.00 71.21 C ATOM 618 CG LEU A 40 -12.222 6.013 -15.522 1.00 10.45 C ATOM 619 CD1 LEU A 40 -12.164 5.962 -17.049 1.00 72.15 C ATOM 620 CD2 LEU A 40 -10.947 6.607 -14.919 1.00 51.34 C ATOM 0 H LEU A 40 -12.230 8.657 -14.001 1.00 54.21 H new ATOM 0 HA LEU A 40 -13.338 8.195 -16.596 1.00 1.33 H new ATOM 0 HB2 LEU A 40 -13.461 6.783 -13.955 1.00 71.21 H new ATOM 0 HB3 LEU A 40 -14.346 6.225 -15.361 1.00 71.21 H new ATOM 0 HG LEU A 40 -12.297 4.985 -15.169 1.00 10.45 H new ATOM 0 HD11 LEU A 40 -11.275 5.414 -17.361 1.00 72.15 H new ATOM 0 HD12 LEU A 40 -13.053 5.459 -17.430 1.00 72.15 H new ATOM 0 HD13 LEU A 40 -12.123 6.976 -17.446 1.00 72.15 H new ATOM 0 HD21 LEU A 40 -10.082 6.047 -15.274 1.00 51.34 H new ATOM 0 HD22 LEU A 40 -10.853 7.650 -15.222 1.00 51.34 H new ATOM 0 HD23 LEU A 40 -10.997 6.548 -13.832 1.00 51.34 H new ATOM 632 N ILE A 41 -15.269 9.419 -14.292 1.00 53.23 N ATOM 633 CA ILE A 41 -16.576 10.006 -14.049 1.00 33.40 C ATOM 634 C ILE A 41 -17.014 10.795 -15.284 1.00 74.24 C ATOM 635 O ILE A 41 -16.264 11.627 -15.792 1.00 14.22 O ATOM 636 CB ILE A 41 -16.561 10.835 -12.763 1.00 65.22 C ATOM 637 CG1 ILE A 41 -16.244 9.958 -11.550 1.00 10.54 C ATOM 638 CG2 ILE A 41 -17.873 11.602 -12.590 1.00 2.24 C ATOM 639 CD1 ILE A 41 -17.521 9.590 -10.791 1.00 41.23 C ATOM 0 H ILE A 41 -14.599 9.541 -13.533 1.00 53.23 H new ATOM 0 HA ILE A 41 -17.320 9.225 -13.889 1.00 33.40 H new ATOM 0 HB ILE A 41 -15.765 11.575 -12.842 1.00 65.22 H new ATOM 0 HG12 ILE A 41 -15.736 9.050 -11.876 1.00 10.54 H new ATOM 0 HG13 ILE A 41 -15.560 10.485 -10.885 1.00 10.54 H new ATOM 0 HG21 ILE A 41 -17.836 12.183 -11.668 1.00 2.24 H new ATOM 0 HG22 ILE A 41 -18.016 12.273 -13.437 1.00 2.24 H new ATOM 0 HG23 ILE A 41 -18.703 10.897 -12.541 1.00 2.24 H new ATOM 0 HD11 ILE A 41 -17.268 8.966 -9.934 1.00 41.23 H new ATOM 0 HD12 ILE A 41 -18.014 10.499 -10.446 1.00 41.23 H new ATOM 0 HD13 ILE A 41 -18.192 9.042 -11.452 1.00 41.23 H new ATOM 651 N SER A 42 -18.227 10.505 -15.733 1.00 11.34 N ATOM 652 CA SER A 42 -18.774 11.178 -16.899 1.00 31.40 C ATOM 653 C SER A 42 -18.415 10.400 -18.167 1.00 54.31 C ATOM 654 O SER A 42 -19.203 10.346 -19.110 1.00 52.32 O ATOM 655 CB SER A 42 -18.263 12.616 -16.996 1.00 4.23 C ATOM 656 OG SER A 42 -18.198 13.247 -15.719 1.00 61.24 O ATOM 0 H SER A 42 -18.846 9.813 -15.310 1.00 11.34 H new ATOM 0 HA SER A 42 -19.859 11.214 -16.796 1.00 31.40 H new ATOM 0 HB2 SER A 42 -17.273 12.619 -17.453 1.00 4.23 H new ATOM 0 HB3 SER A 42 -18.918 13.190 -17.651 1.00 4.23 H new ATOM 0 HG SER A 42 -17.277 13.216 -15.386 1.00 61.24 H new ATOM 662 N MET A 43 -17.226 9.818 -18.149 1.00 24.41 N ATOM 663 CA MET A 43 -16.753 9.046 -19.286 1.00 22.35 C ATOM 664 C MET A 43 -17.460 7.691 -19.361 1.00 22.15 C ATOM 665 O MET A 43 -17.565 6.985 -18.359 1.00 10.35 O ATOM 666 CB MET A 43 -15.243 8.828 -19.163 1.00 34.04 C ATOM 667 CG MET A 43 -14.526 10.138 -18.832 1.00 44.22 C ATOM 668 SD MET A 43 -13.623 10.716 -20.259 1.00 44.32 S ATOM 669 CE MET A 43 -12.378 9.442 -20.376 1.00 32.13 C ATOM 0 H MET A 43 -16.575 9.865 -17.365 1.00 24.41 H new ATOM 0 HA MET A 43 -16.976 9.602 -20.197 1.00 22.35 H new ATOM 0 HB2 MET A 43 -15.040 8.092 -18.385 1.00 34.04 H new ATOM 0 HB3 MET A 43 -14.853 8.422 -20.096 1.00 34.04 H new ATOM 0 HG2 MET A 43 -15.251 10.890 -18.521 1.00 44.22 H new ATOM 0 HG3 MET A 43 -13.843 9.987 -17.996 1.00 44.22 H new ATOM 0 HE1 MET A 43 -11.389 9.890 -20.281 1.00 32.13 H new ATOM 0 HE2 MET A 43 -12.526 8.715 -19.578 1.00 32.13 H new ATOM 0 HE3 MET A 43 -12.458 8.942 -21.341 1.00 32.13 H new ATOM 679 N GLN A 44 -17.926 7.368 -20.558 1.00 12.21 N ATOM 680 CA GLN A 44 -18.620 6.111 -20.777 1.00 33.52 C ATOM 681 C GLN A 44 -17.620 5.005 -21.120 1.00 22.14 C ATOM 682 O GLN A 44 -16.471 5.285 -21.458 1.00 1.44 O ATOM 683 CB GLN A 44 -19.678 6.252 -21.873 1.00 33.32 C ATOM 684 CG GLN A 44 -20.663 7.376 -21.543 1.00 64.23 C ATOM 685 CD GLN A 44 -21.095 8.115 -22.811 1.00 50.02 C ATOM 686 OE1 GLN A 44 -20.494 9.092 -23.226 1.00 52.44 O ATOM 687 NE2 GLN A 44 -22.168 7.595 -23.401 1.00 42.42 N ATOM 0 H GLN A 44 -17.836 7.956 -21.387 1.00 12.21 H new ATOM 0 HA GLN A 44 -19.133 5.837 -19.855 1.00 33.52 H new ATOM 0 HB2 GLN A 44 -19.193 6.457 -22.827 1.00 33.32 H new ATOM 0 HB3 GLN A 44 -20.218 5.312 -21.985 1.00 33.32 H new ATOM 0 HG2 GLN A 44 -21.538 6.962 -21.043 1.00 64.23 H new ATOM 0 HG3 GLN A 44 -20.201 8.077 -20.848 1.00 64.23 H new ATOM 0 HE21 GLN A 44 -22.623 6.775 -23.000 1.00 42.42 H new ATOM 0 HE22 GLN A 44 -22.535 8.016 -24.254 1.00 42.42 H new ATOM 696 N VAL A 45 -18.093 3.771 -21.020 1.00 41.25 N ATOM 697 CA VAL A 45 -17.254 2.622 -21.316 1.00 11.12 C ATOM 698 C VAL A 45 -17.468 2.200 -22.771 1.00 14.22 C ATOM 699 O VAL A 45 -18.591 2.237 -23.273 1.00 21.24 O ATOM 700 CB VAL A 45 -17.538 1.497 -20.319 1.00 74.30 C ATOM 701 CG1 VAL A 45 -17.049 1.869 -18.918 1.00 62.40 C ATOM 702 CG2 VAL A 45 -19.026 1.141 -20.304 1.00 34.14 C ATOM 0 H VAL A 45 -19.046 3.542 -20.738 1.00 41.25 H new ATOM 0 HA VAL A 45 -16.201 2.879 -21.205 1.00 11.12 H new ATOM 0 HB VAL A 45 -16.986 0.615 -20.643 1.00 74.30 H new ATOM 0 HG11 VAL A 45 -17.263 1.052 -18.229 1.00 62.40 H new ATOM 0 HG12 VAL A 45 -15.974 2.050 -18.944 1.00 62.40 H new ATOM 0 HG13 VAL A 45 -17.560 2.771 -18.582 1.00 62.40 H new ATOM 0 HG21 VAL A 45 -19.201 0.339 -19.587 1.00 34.14 H new ATOM 0 HG22 VAL A 45 -19.607 2.017 -20.017 1.00 34.14 H new ATOM 0 HG23 VAL A 45 -19.332 0.813 -21.297 1.00 34.14 H new ATOM 712 N ASN A 46 -16.374 1.809 -23.407 1.00 52.45 N ATOM 713 CA ASN A 46 -16.428 1.381 -24.795 1.00 13.11 C ATOM 714 C ASN A 46 -16.623 -0.135 -24.849 1.00 35.53 C ATOM 715 O ASN A 46 -16.141 -0.795 -25.768 1.00 52.23 O ATOM 716 CB ASN A 46 -15.127 1.716 -25.526 1.00 2.41 C ATOM 717 CG ASN A 46 -13.955 0.916 -24.954 1.00 61.13 C ATOM 718 OD1 ASN A 46 -14.014 -0.292 -24.793 1.00 15.11 O ATOM 719 ND2 ASN A 46 -12.889 1.654 -24.658 1.00 10.11 N ATOM 0 H ASN A 46 -15.445 1.779 -22.987 1.00 52.45 H new ATOM 0 HA ASN A 46 -17.256 1.901 -25.276 1.00 13.11 H new ATOM 0 HB2 ASN A 46 -15.236 1.498 -26.588 1.00 2.41 H new ATOM 0 HB3 ASN A 46 -14.921 2.783 -25.439 1.00 2.41 H new ATOM 0 HD21 ASN A 46 -12.055 1.213 -24.271 1.00 10.11 H new ATOM 0 HD22 ASN A 46 -12.906 2.661 -24.818 1.00 10.11 H new ATOM 726 N GLN A 47 -17.332 -0.645 -23.851 1.00 44.53 N ATOM 727 CA GLN A 47 -17.597 -2.071 -23.773 1.00 64.14 C ATOM 728 C GLN A 47 -18.395 -2.394 -22.509 1.00 23.52 C ATOM 729 O GLN A 47 -18.256 -1.716 -21.492 1.00 41.24 O ATOM 730 CB GLN A 47 -16.295 -2.874 -23.821 1.00 10.14 C ATOM 731 CG GLN A 47 -16.551 -4.351 -23.516 1.00 62.44 C ATOM 732 CD GLN A 47 -15.235 -5.107 -23.322 1.00 64.04 C ATOM 733 OE1 GLN A 47 -14.434 -4.572 -22.405 1.00 60.33 O flip ATOM 734 NE2 GLN A 47 -14.964 -6.109 -23.963 1.00 62.10 N flip ATOM 0 H GLN A 47 -17.731 -0.095 -23.090 1.00 44.53 H new ATOM 0 HA GLN A 47 -18.194 -2.358 -24.639 1.00 64.14 H new ATOM 0 HB2 GLN A 47 -15.839 -2.776 -24.806 1.00 10.14 H new ATOM 0 HB3 GLN A 47 -15.586 -2.468 -23.100 1.00 10.14 H new ATOM 0 HG2 GLN A 47 -17.161 -4.440 -22.617 1.00 62.44 H new ATOM 0 HG3 GLN A 47 -17.117 -4.802 -24.332 1.00 62.44 H new ATOM 0 HE21 GLN A 47 -15.625 -6.467 -24.653 1.00 62.10 H new ATOM 0 HE22 GLN A 47 -14.077 -6.588 -23.809 1.00 62.10 H new ATOM 743 N VAL A 48 -19.213 -3.431 -22.613 1.00 30.22 N ATOM 744 CA VAL A 48 -20.033 -3.853 -21.490 1.00 54.21 C ATOM 745 C VAL A 48 -19.128 -4.334 -20.355 1.00 22.14 C ATOM 746 O VAL A 48 -18.610 -5.449 -20.399 1.00 45.32 O ATOM 747 CB VAL A 48 -21.037 -4.914 -21.945 1.00 33.22 C ATOM 748 CG1 VAL A 48 -21.447 -5.816 -20.779 1.00 60.42 C ATOM 749 CG2 VAL A 48 -22.262 -4.267 -22.595 1.00 32.44 C ATOM 0 H VAL A 48 -19.326 -3.992 -23.458 1.00 30.22 H new ATOM 0 HA VAL A 48 -20.616 -3.016 -21.107 1.00 54.21 H new ATOM 0 HB VAL A 48 -20.550 -5.537 -22.695 1.00 33.22 H new ATOM 0 HG11 VAL A 48 -22.161 -6.561 -21.129 1.00 60.42 H new ATOM 0 HG12 VAL A 48 -20.566 -6.318 -20.380 1.00 60.42 H new ATOM 0 HG13 VAL A 48 -21.907 -5.213 -19.996 1.00 60.42 H new ATOM 0 HG21 VAL A 48 -22.960 -5.043 -22.909 1.00 32.44 H new ATOM 0 HG22 VAL A 48 -22.751 -3.609 -21.876 1.00 32.44 H new ATOM 0 HG23 VAL A 48 -21.949 -3.687 -23.463 1.00 32.44 H new ATOM 759 N VAL A 49 -18.965 -3.470 -19.364 1.00 0.23 N ATOM 760 CA VAL A 49 -18.131 -3.793 -18.219 1.00 0.25 C ATOM 761 C VAL A 49 -19.022 -4.066 -17.005 1.00 1.40 C ATOM 762 O VAL A 49 -19.547 -3.136 -16.394 1.00 43.11 O ATOM 763 CB VAL A 49 -17.118 -2.672 -17.976 1.00 63.14 C ATOM 764 CG1 VAL A 49 -16.192 -3.013 -16.807 1.00 15.14 C ATOM 765 CG2 VAL A 49 -16.313 -2.377 -19.244 1.00 73.10 C ATOM 0 H VAL A 49 -19.396 -2.546 -19.330 1.00 0.23 H new ATOM 0 HA VAL A 49 -17.555 -4.698 -18.410 1.00 0.25 H new ATOM 0 HB VAL A 49 -17.672 -1.771 -17.713 1.00 63.14 H new ATOM 0 HG11 VAL A 49 -15.482 -2.200 -16.656 1.00 15.14 H new ATOM 0 HG12 VAL A 49 -16.784 -3.151 -15.902 1.00 15.14 H new ATOM 0 HG13 VAL A 49 -15.649 -3.932 -17.029 1.00 15.14 H new ATOM 0 HG21 VAL A 49 -15.600 -1.577 -19.045 1.00 73.10 H new ATOM 0 HG22 VAL A 49 -15.775 -3.274 -19.550 1.00 73.10 H new ATOM 0 HG23 VAL A 49 -16.990 -2.070 -20.041 1.00 73.10 H new ATOM 775 N PRO A 50 -19.169 -5.379 -16.684 1.00 11.13 N ATOM 776 CA PRO A 50 -19.987 -5.786 -15.554 1.00 55.22 C ATOM 777 C PRO A 50 -19.273 -5.506 -14.230 1.00 60.34 C ATOM 778 O PRO A 50 -18.088 -5.177 -14.218 1.00 21.10 O ATOM 779 CB PRO A 50 -20.263 -7.263 -15.780 1.00 70.41 C ATOM 780 CG PRO A 50 -19.212 -7.737 -16.771 1.00 50.40 C ATOM 781 CD PRO A 50 -18.563 -6.507 -17.385 1.00 3.14 C ATOM 0 HA PRO A 50 -20.920 -5.226 -15.487 1.00 55.22 H new ATOM 0 HB2 PRO A 50 -20.198 -7.820 -14.845 1.00 70.41 H new ATOM 0 HB3 PRO A 50 -21.268 -7.417 -16.173 1.00 70.41 H new ATOM 0 HG2 PRO A 50 -18.465 -8.353 -16.270 1.00 50.40 H new ATOM 0 HG3 PRO A 50 -19.668 -8.355 -17.545 1.00 50.40 H new ATOM 0 HD2 PRO A 50 -17.481 -6.522 -17.251 1.00 3.14 H new ATOM 0 HD3 PRO A 50 -18.751 -6.454 -18.457 1.00 3.14 H new ATOM 789 N MET A 51 -20.024 -5.648 -13.148 1.00 41.01 N ATOM 790 CA MET A 51 -19.477 -5.415 -11.822 1.00 71.01 C ATOM 791 C MET A 51 -18.403 -6.450 -11.482 1.00 61.23 C ATOM 792 O MET A 51 -18.459 -7.585 -11.953 1.00 64.31 O ATOM 793 CB MET A 51 -20.601 -5.487 -10.786 1.00 40.55 C ATOM 794 CG MET A 51 -20.101 -5.061 -9.404 1.00 61.15 C ATOM 795 SD MET A 51 -21.407 -5.239 -8.201 1.00 54.52 S ATOM 796 CE MET A 51 -20.911 -6.769 -7.429 1.00 35.42 C ATOM 0 H MET A 51 -21.007 -5.921 -13.162 1.00 41.01 H new ATOM 0 HA MET A 51 -19.019 -4.426 -11.807 1.00 71.01 H new ATOM 0 HB2 MET A 51 -21.425 -4.843 -11.093 1.00 40.55 H new ATOM 0 HB3 MET A 51 -20.992 -6.503 -10.738 1.00 40.55 H new ATOM 0 HG2 MET A 51 -19.244 -5.669 -9.115 1.00 61.15 H new ATOM 0 HG3 MET A 51 -19.762 -4.026 -9.434 1.00 61.15 H new ATOM 0 HE1 MET A 51 -21.624 -7.030 -6.647 1.00 35.42 H new ATOM 0 HE2 MET A 51 -20.886 -7.562 -8.176 1.00 35.42 H new ATOM 0 HE3 MET A 51 -19.919 -6.651 -6.992 1.00 35.42 H new ATOM 806 N GLY A 52 -17.450 -6.022 -10.667 1.00 51.35 N ATOM 807 CA GLY A 52 -16.365 -6.897 -10.259 1.00 63.32 C ATOM 808 C GLY A 52 -15.304 -7.004 -11.356 1.00 42.25 C ATOM 809 O GLY A 52 -14.266 -7.635 -11.162 1.00 72.24 O ATOM 0 H GLY A 52 -17.407 -5.080 -10.278 1.00 51.35 H new ATOM 0 HA2 GLY A 52 -15.910 -6.516 -9.344 1.00 63.32 H new ATOM 0 HA3 GLY A 52 -16.758 -7.888 -10.031 1.00 63.32 H new ATOM 813 N THR A 53 -15.601 -6.377 -12.485 1.00 43.32 N ATOM 814 CA THR A 53 -14.685 -6.393 -13.614 1.00 34.04 C ATOM 815 C THR A 53 -13.769 -5.168 -13.575 1.00 31.53 C ATOM 816 O THR A 53 -14.234 -4.036 -13.696 1.00 74.42 O ATOM 817 CB THR A 53 -15.516 -6.490 -14.895 1.00 20.02 C ATOM 818 OG1 THR A 53 -16.326 -7.646 -14.697 1.00 3.31 O ATOM 819 CG2 THR A 53 -14.666 -6.836 -16.119 1.00 41.20 C ATOM 0 H THR A 53 -16.463 -5.855 -12.642 1.00 43.32 H new ATOM 0 HA THR A 53 -14.022 -7.257 -13.573 1.00 34.04 H new ATOM 0 HB THR A 53 -16.031 -5.545 -15.066 1.00 20.02 H new ATOM 0 HG1 THR A 53 -17.231 -7.371 -14.442 1.00 3.31 H new ATOM 0 HG21 THR A 53 -15.304 -6.893 -17.001 1.00 41.20 H new ATOM 0 HG22 THR A 53 -13.910 -6.065 -16.267 1.00 41.20 H new ATOM 0 HG23 THR A 53 -14.177 -7.798 -15.963 1.00 41.20 H new ATOM 827 N THR A 54 -12.483 -5.437 -13.405 1.00 2.13 N ATOM 828 CA THR A 54 -11.497 -4.371 -13.348 1.00 40.03 C ATOM 829 C THR A 54 -11.680 -3.413 -14.527 1.00 4.21 C ATOM 830 O THR A 54 -12.024 -3.837 -15.629 1.00 22.01 O ATOM 831 CB THR A 54 -10.109 -5.013 -13.296 1.00 51.24 C ATOM 832 OG1 THR A 54 -10.166 -5.871 -12.160 1.00 60.35 O ATOM 833 CG2 THR A 54 -9.011 -4.006 -12.948 1.00 20.01 C ATOM 0 H THR A 54 -12.101 -6.377 -13.305 1.00 2.13 H new ATOM 0 HA THR A 54 -11.623 -3.763 -12.452 1.00 40.03 H new ATOM 0 HB THR A 54 -9.886 -5.475 -14.258 1.00 51.24 H new ATOM 0 HG1 THR A 54 -9.574 -6.639 -12.300 1.00 60.35 H new ATOM 0 HG21 THR A 54 -8.046 -4.513 -12.924 1.00 20.01 H new ATOM 0 HG22 THR A 54 -8.988 -3.218 -13.701 1.00 20.01 H new ATOM 0 HG23 THR A 54 -9.215 -3.568 -11.971 1.00 20.01 H new ATOM 841 N LEU A 55 -11.441 -2.138 -14.255 1.00 22.35 N ATOM 842 CA LEU A 55 -11.575 -1.116 -15.279 1.00 24.33 C ATOM 843 C LEU A 55 -10.229 -0.924 -15.980 1.00 65.33 C ATOM 844 O LEU A 55 -9.188 -0.856 -15.327 1.00 73.15 O ATOM 845 CB LEU A 55 -12.145 0.171 -14.680 1.00 31.12 C ATOM 846 CG LEU A 55 -13.624 0.444 -14.963 1.00 4.42 C ATOM 847 CD1 LEU A 55 -14.015 1.855 -14.517 1.00 73.35 C ATOM 848 CD2 LEU A 55 -13.955 0.196 -16.436 1.00 32.34 C ATOM 0 H LEU A 55 -11.155 -1.790 -13.340 1.00 22.35 H new ATOM 0 HA LEU A 55 -12.290 -1.430 -16.040 1.00 24.33 H new ATOM 0 HB2 LEU A 55 -12.002 0.140 -13.600 1.00 31.12 H new ATOM 0 HB3 LEU A 55 -11.562 1.012 -15.055 1.00 31.12 H new ATOM 0 HG LEU A 55 -14.220 -0.256 -14.377 1.00 4.42 H new ATOM 0 HD11 LEU A 55 -15.071 2.024 -14.729 1.00 73.35 H new ATOM 0 HD12 LEU A 55 -13.838 1.960 -13.447 1.00 73.35 H new ATOM 0 HD13 LEU A 55 -13.415 2.587 -15.057 1.00 73.35 H new ATOM 0 HD21 LEU A 55 -15.012 0.397 -16.610 1.00 32.34 H new ATOM 0 HD22 LEU A 55 -13.352 0.856 -17.060 1.00 32.34 H new ATOM 0 HD23 LEU A 55 -13.737 -0.842 -16.688 1.00 32.34 H new ATOM 860 N MET A 56 -10.292 -0.842 -17.301 1.00 73.52 N ATOM 861 CA MET A 56 -9.091 -0.660 -18.098 1.00 54.45 C ATOM 862 C MET A 56 -9.160 0.640 -18.904 1.00 32.44 C ATOM 863 O MET A 56 -10.246 1.157 -19.163 1.00 23.41 O ATOM 864 CB MET A 56 -8.927 -1.844 -19.053 1.00 51.12 C ATOM 865 CG MET A 56 -8.817 -3.160 -18.280 1.00 52.14 C ATOM 866 SD MET A 56 -7.102 -3.542 -17.966 1.00 12.54 S ATOM 867 CE MET A 56 -7.194 -3.977 -16.237 1.00 2.11 C ATOM 0 H MET A 56 -11.157 -0.898 -17.839 1.00 73.52 H new ATOM 0 HA MET A 56 -8.236 -0.604 -17.425 1.00 54.45 H new ATOM 0 HB2 MET A 56 -9.777 -1.888 -19.733 1.00 51.12 H new ATOM 0 HB3 MET A 56 -8.036 -1.702 -19.665 1.00 51.12 H new ATOM 0 HG2 MET A 56 -9.360 -3.084 -17.338 1.00 52.14 H new ATOM 0 HG3 MET A 56 -9.279 -3.966 -18.850 1.00 52.14 H new ATOM 0 HE1 MET A 56 -6.190 -4.002 -15.814 1.00 2.11 H new ATOM 0 HE2 MET A 56 -7.792 -3.236 -15.707 1.00 2.11 H new ATOM 0 HE3 MET A 56 -7.656 -4.959 -16.133 1.00 2.11 H new ATOM 877 N PRO A 57 -7.956 1.143 -19.286 1.00 53.05 N ATOM 878 CA PRO A 57 -7.870 2.372 -20.057 1.00 23.03 C ATOM 879 C PRO A 57 -8.273 2.136 -21.514 1.00 31.34 C ATOM 880 O PRO A 57 -8.431 3.085 -22.280 1.00 10.05 O ATOM 881 CB PRO A 57 -6.428 2.830 -19.906 1.00 71.23 C ATOM 882 CG PRO A 57 -5.648 1.608 -19.448 1.00 54.03 C ATOM 883 CD PRO A 57 -6.650 0.558 -18.997 1.00 73.23 C ATOM 0 HA PRO A 57 -8.558 3.140 -19.703 1.00 23.03 H new ATOM 0 HB2 PRO A 57 -6.038 3.211 -20.850 1.00 71.23 H new ATOM 0 HB3 PRO A 57 -6.349 3.639 -19.179 1.00 71.23 H new ATOM 0 HG2 PRO A 57 -5.031 1.223 -20.260 1.00 54.03 H new ATOM 0 HG3 PRO A 57 -4.975 1.869 -18.631 1.00 54.03 H new ATOM 0 HD2 PRO A 57 -6.509 -0.380 -19.534 1.00 73.23 H new ATOM 0 HD3 PRO A 57 -6.541 0.337 -17.935 1.00 73.23 H new ATOM 891 N ASP A 58 -8.429 0.864 -21.852 1.00 44.33 N ATOM 892 CA ASP A 58 -8.811 0.491 -23.204 1.00 2.14 C ATOM 893 C ASP A 58 -10.293 0.114 -23.224 1.00 34.01 C ATOM 894 O ASP A 58 -10.779 -0.457 -24.199 1.00 30.30 O ATOM 895 CB ASP A 58 -8.009 -0.718 -23.689 1.00 23.02 C ATOM 896 CG ASP A 58 -6.675 -0.383 -24.359 1.00 51.55 C ATOM 897 OD1 ASP A 58 -5.873 0.401 -23.830 1.00 12.11 O ATOM 898 OD2 ASP A 58 -6.470 -0.971 -25.489 1.00 2.10 O ATOM 0 H ASP A 58 -8.298 0.079 -21.214 1.00 44.33 H new ATOM 0 HA ASP A 58 -8.613 1.341 -23.857 1.00 2.14 H new ATOM 0 HB2 ASP A 58 -7.817 -1.372 -22.839 1.00 23.02 H new ATOM 0 HB3 ASP A 58 -8.621 -1.282 -24.393 1.00 23.02 H new ATOM 904 N MET A 59 -10.971 0.449 -22.136 1.00 32.22 N ATOM 905 CA MET A 59 -12.389 0.152 -22.016 1.00 43.54 C ATOM 906 C MET A 59 -13.201 1.432 -21.807 1.00 42.31 C ATOM 907 O MET A 59 -14.412 1.376 -21.602 1.00 12.43 O ATOM 908 CB MET A 59 -12.615 -0.794 -20.836 1.00 63.41 C ATOM 909 CG MET A 59 -12.209 -2.225 -21.195 1.00 64.25 C ATOM 910 SD MET A 59 -12.991 -3.380 -20.082 1.00 12.11 S ATOM 911 CE MET A 59 -12.464 -2.705 -18.515 1.00 75.44 C ATOM 0 H MET A 59 -10.565 0.923 -21.329 1.00 32.22 H new ATOM 0 HA MET A 59 -12.721 -0.321 -22.940 1.00 43.54 H new ATOM 0 HB2 MET A 59 -12.038 -0.453 -19.976 1.00 63.41 H new ATOM 0 HB3 MET A 59 -13.665 -0.772 -20.544 1.00 63.41 H new ATOM 0 HG2 MET A 59 -12.497 -2.446 -22.223 1.00 64.25 H new ATOM 0 HG3 MET A 59 -11.126 -2.329 -21.138 1.00 64.25 H new ATOM 0 HE1 MET A 59 -12.979 -3.221 -17.705 1.00 75.44 H new ATOM 0 HE2 MET A 59 -11.388 -2.839 -18.405 1.00 75.44 H new ATOM 0 HE3 MET A 59 -12.703 -1.642 -18.478 1.00 75.44 H new ATOM 921 N VAL A 60 -12.501 2.556 -21.867 1.00 23.44 N ATOM 922 CA VAL A 60 -13.142 3.847 -21.686 1.00 45.22 C ATOM 923 C VAL A 60 -13.057 4.640 -22.992 1.00 13.21 C ATOM 924 O VAL A 60 -12.057 4.567 -23.704 1.00 23.25 O ATOM 925 CB VAL A 60 -12.514 4.581 -20.499 1.00 53.33 C ATOM 926 CG1 VAL A 60 -13.242 5.898 -20.222 1.00 53.14 C ATOM 927 CG2 VAL A 60 -12.495 3.693 -19.254 1.00 4.13 C ATOM 0 H VAL A 60 -11.496 2.599 -22.038 1.00 23.44 H new ATOM 0 HA VAL A 60 -14.199 3.720 -21.450 1.00 45.22 H new ATOM 0 HB VAL A 60 -11.482 4.817 -20.758 1.00 53.33 H new ATOM 0 HG11 VAL A 60 -12.776 6.400 -19.374 1.00 53.14 H new ATOM 0 HG12 VAL A 60 -13.181 6.539 -21.101 1.00 53.14 H new ATOM 0 HG13 VAL A 60 -14.288 5.694 -19.993 1.00 53.14 H new ATOM 0 HG21 VAL A 60 -12.044 4.238 -18.425 1.00 4.13 H new ATOM 0 HG22 VAL A 60 -13.515 3.413 -18.991 1.00 4.13 H new ATOM 0 HG23 VAL A 60 -11.913 2.794 -19.457 1.00 4.13 H new ATOM 937 N LYS A 61 -14.121 5.380 -23.267 1.00 52.31 N ATOM 938 CA LYS A 61 -14.180 6.186 -24.475 1.00 12.22 C ATOM 939 C LYS A 61 -13.588 7.568 -24.190 1.00 15.12 C ATOM 940 O LYS A 61 -13.723 8.089 -23.084 1.00 21.25 O ATOM 941 CB LYS A 61 -15.609 6.230 -25.021 1.00 22.42 C ATOM 942 CG LYS A 61 -16.412 5.015 -24.552 1.00 30.30 C ATOM 943 CD LYS A 61 -17.421 4.580 -25.617 1.00 65.12 C ATOM 944 CE LYS A 61 -18.787 4.292 -24.993 1.00 54.01 C ATOM 945 NZ LYS A 61 -19.820 5.177 -25.577 1.00 33.13 N ATOM 0 H LYS A 61 -14.949 5.438 -22.674 1.00 52.31 H new ATOM 0 HA LYS A 61 -13.576 5.736 -25.263 1.00 12.22 H new ATOM 0 HB2 LYS A 61 -16.101 7.145 -24.690 1.00 22.42 H new ATOM 0 HB3 LYS A 61 -15.585 6.256 -26.110 1.00 22.42 H new ATOM 0 HG2 LYS A 61 -15.734 4.191 -24.330 1.00 30.30 H new ATOM 0 HG3 LYS A 61 -16.936 5.256 -23.627 1.00 30.30 H new ATOM 0 HD2 LYS A 61 -17.519 5.361 -26.371 1.00 65.12 H new ATOM 0 HD3 LYS A 61 -17.055 3.689 -26.127 1.00 65.12 H new ATOM 0 HE2 LYS A 61 -19.057 3.249 -25.159 1.00 54.01 H new ATOM 0 HE3 LYS A 61 -18.739 4.441 -23.914 1.00 54.01 H new ATOM 0 HZ1 LYS A 61 -20.200 5.802 -24.838 1.00 33.13 H new ATOM 0 HZ2 LYS A 61 -19.397 5.753 -26.333 1.00 33.13 H new ATOM 0 HZ3 LYS A 61 -20.589 4.599 -25.972 1.00 33.13 H new ATOM 958 N GLY A 62 -12.946 8.123 -25.207 1.00 72.22 N ATOM 959 CA GLY A 62 -12.333 9.434 -25.080 1.00 55.20 C ATOM 960 C GLY A 62 -11.437 9.503 -23.842 1.00 20.10 C ATOM 961 O GLY A 62 -11.252 10.573 -23.264 1.00 22.42 O ATOM 0 H GLY A 62 -12.837 7.688 -26.123 1.00 72.22 H new ATOM 0 HA2 GLY A 62 -11.745 9.652 -25.971 1.00 55.20 H new ATOM 0 HA3 GLY A 62 -13.109 10.197 -25.015 1.00 55.20 H new ATOM 965 N TYR A 63 -10.904 8.348 -23.472 1.00 33.33 N ATOM 966 CA TYR A 63 -10.032 8.263 -22.313 1.00 3.21 C ATOM 967 C TYR A 63 -8.576 8.527 -22.702 1.00 63.14 C ATOM 968 O TYR A 63 -8.261 8.667 -23.883 1.00 50.22 O ATOM 969 CB TYR A 63 -10.157 6.829 -21.795 1.00 3.14 C ATOM 970 CG TYR A 63 -9.246 6.515 -20.606 1.00 45.34 C ATOM 971 CD1 TYR A 63 -7.949 6.094 -20.823 1.00 53.31 C ATOM 972 CD2 TYR A 63 -9.720 6.653 -19.318 1.00 1.24 C ATOM 973 CE1 TYR A 63 -7.092 5.799 -19.705 1.00 24.13 C ATOM 974 CE2 TYR A 63 -8.862 6.358 -18.199 1.00 73.22 C ATOM 975 CZ TYR A 63 -7.590 5.945 -18.448 1.00 15.21 C ATOM 976 OH TYR A 63 -6.781 5.666 -17.392 1.00 5.23 O ATOM 0 H TYR A 63 -11.059 7.463 -23.955 1.00 33.33 H new ATOM 0 HA TYR A 63 -10.315 9.004 -21.565 1.00 3.21 H new ATOM 0 HB2 TYR A 63 -11.192 6.647 -21.505 1.00 3.14 H new ATOM 0 HB3 TYR A 63 -9.928 6.139 -22.607 1.00 3.14 H new ATOM 0 HD1 TYR A 63 -7.578 5.986 -21.831 1.00 53.31 H new ATOM 0 HD2 TYR A 63 -10.735 6.982 -19.148 1.00 1.24 H new ATOM 0 HE1 TYR A 63 -6.076 5.469 -19.861 1.00 24.13 H new ATOM 0 HE2 TYR A 63 -9.220 6.462 -17.186 1.00 73.22 H new ATOM 0 HH TYR A 63 -7.087 6.163 -16.605 1.00 5.23 H new ATOM 986 N ALA A 64 -7.726 8.586 -21.687 1.00 55.33 N ATOM 987 CA ALA A 64 -6.311 8.831 -21.909 1.00 33.43 C ATOM 988 C ALA A 64 -5.607 8.982 -20.559 1.00 11.41 C ATOM 989 O ALA A 64 -6.254 9.225 -19.541 1.00 62.40 O ATOM 990 CB ALA A 64 -6.139 10.064 -22.798 1.00 71.41 C ATOM 0 H ALA A 64 -7.990 8.468 -20.709 1.00 55.33 H new ATOM 0 HA ALA A 64 -5.852 7.989 -22.428 1.00 33.43 H new ATOM 0 HB1 ALA A 64 -5.077 10.247 -22.964 1.00 71.41 H new ATOM 0 HB2 ALA A 64 -6.632 9.894 -23.755 1.00 71.41 H new ATOM 0 HB3 ALA A 64 -6.585 10.930 -22.309 1.00 71.41 H new ATOM 996 N PRO A 65 -4.256 8.830 -20.595 1.00 72.31 N ATOM 997 CA PRO A 65 -3.457 8.947 -19.387 1.00 52.12 C ATOM 998 C PRO A 65 -3.315 10.411 -18.964 1.00 32.52 C ATOM 999 O PRO A 65 -4.083 11.265 -19.404 1.00 2.03 O ATOM 1000 CB PRO A 65 -2.127 8.296 -19.731 1.00 12.35 C ATOM 1001 CG PRO A 65 -2.063 8.256 -21.249 1.00 24.33 C ATOM 1002 CD PRO A 65 -3.457 8.542 -21.782 1.00 44.23 C ATOM 0 HA PRO A 65 -3.916 8.455 -18.529 1.00 52.12 H new ATOM 0 HB2 PRO A 65 -1.295 8.867 -19.320 1.00 12.35 H new ATOM 0 HB3 PRO A 65 -2.063 7.292 -19.311 1.00 12.35 H new ATOM 0 HG2 PRO A 65 -1.353 8.995 -21.621 1.00 24.33 H new ATOM 0 HG3 PRO A 65 -1.716 7.281 -21.591 1.00 24.33 H new ATOM 0 HD2 PRO A 65 -3.452 9.387 -22.470 1.00 44.23 H new ATOM 0 HD3 PRO A 65 -3.855 7.687 -22.329 1.00 44.23 H new