USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 510 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 180:sc= -0.992 USER MOD Set 1.2: A 21 MET CE :methyl 169:sc= -1.23 (180deg=-1.4) USER MOD Single : A 1 ASN : amide:sc= -0.0696 X(o=-0.07,f=-0.35) USER MOD Single : A 1 ASN N :NH3+ -165:sc= 0 (180deg=-0.136) USER MOD Single : A 2 GLN : amide:sc= -0.877 K(o=-0.88,f=-1.8!) USER MOD Single : A 4 SER OG : rot 170:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.39 K(o=-2.4,f=-7.4!) USER MOD Single : A 9 GLN : amide:sc= -0.0185 X(o=-0.018,f=-0.036) USER MOD Single : A 14 ASN : amide:sc= -0.271 X(o=-0.27,f=-0.075) USER MOD Single : A 15 THR OG1 : rot 79:sc= -0.258 USER MOD Single : A 22 MET CE :methyl -146:sc= -1.44 (180deg=-3.48!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.188 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -146:sc= -2.72 (180deg=-5.32!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 46 ASN : amide:sc= -3.27 K(o=-3.3,f=-6.5!) USER MOD Single : A 53 THR OG1 : rot 70:sc= 0.29 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl -173:sc= 0 (180deg=-0.0172) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 132:sc= -0.786! USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -14.962 -10.642 -4.836 1.00 0.00 N ATOM 2 CA ASN A 1 -13.881 -10.417 -3.835 1.00 0.00 C ATOM 3 C ASN A 1 -12.525 -10.491 -4.528 1.00 0.00 C ATOM 4 O ASN A 1 -11.907 -11.554 -4.604 1.00 0.00 O ATOM 5 CB ASN A 1 -13.960 -11.491 -2.749 1.00 0.00 C ATOM 6 CG ASN A 1 -15.298 -11.388 -2.027 1.00 0.00 C ATOM 7 OD1 ASN A 1 -15.453 -10.588 -1.104 1.00 0.00 O ATOM 8 ND2 ASN A 1 -16.285 -12.159 -2.395 1.00 0.00 N ATOM 0 H1 ASN A 1 -15.874 -10.346 -4.434 1.00 0.00 H new ATOM 0 H2 ASN A 1 -14.764 -10.086 -5.692 1.00 0.00 H new ATOM 0 H3 ASN A 1 -15.003 -11.652 -5.081 1.00 0.00 H new ATOM 0 HA ASN A 1 -14.004 -9.434 -3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -13.850 -12.480 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -13.142 -11.367 -2.040 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -17.185 -12.099 -1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -16.157 -12.822 -3.160 1.00 0.00 H new ATOM 15 N GLN A 2 -12.068 -9.349 -5.033 1.00 0.00 N ATOM 16 CA GLN A 2 -10.781 -9.290 -5.720 1.00 0.00 C ATOM 17 C GLN A 2 -9.656 -9.029 -4.723 1.00 0.00 C ATOM 18 O GLN A 2 -8.529 -9.493 -4.901 1.00 0.00 O ATOM 19 CB GLN A 2 -10.784 -8.179 -6.772 1.00 0.00 C ATOM 20 CG GLN A 2 -11.886 -8.449 -7.798 1.00 0.00 C ATOM 21 CD GLN A 2 -11.443 -7.944 -9.167 1.00 0.00 C ATOM 22 OE1 GLN A 2 -11.878 -6.883 -9.615 1.00 0.00 O ATOM 23 NE2 GLN A 2 -10.595 -8.647 -9.865 1.00 0.00 N ATOM 0 H GLN A 2 -12.564 -8.459 -4.981 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.617 -10.250 -6.209 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -10.946 -7.212 -6.295 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.815 -8.131 -7.268 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.100 -9.517 -7.845 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.808 -7.952 -7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.234 -9.526 -9.494 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.292 -8.318 -10.782 1.00 0.00 H new ATOM 32 N ALA A 3 -9.973 -8.277 -3.672 1.00 0.00 N ATOM 33 CA ALA A 3 -8.984 -7.955 -2.645 1.00 0.00 C ATOM 34 C ALA A 3 -7.819 -7.178 -3.252 1.00 0.00 C ATOM 35 O ALA A 3 -7.008 -7.727 -3.997 1.00 0.00 O ATOM 36 CB ALA A 3 -8.447 -9.232 -1.994 1.00 0.00 C ATOM 0 H ALA A 3 -10.899 -7.882 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.475 -7.343 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.712 -8.971 -1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.269 -9.779 -1.533 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.976 -9.857 -2.753 1.00 0.00 H new ATOM 42 N SER A 4 -7.748 -5.892 -2.923 1.00 0.00 N ATOM 43 CA SER A 4 -6.679 -5.042 -3.439 1.00 0.00 C ATOM 44 C SER A 4 -5.603 -4.835 -2.378 1.00 0.00 C ATOM 45 O SER A 4 -5.635 -5.450 -1.313 1.00 0.00 O ATOM 46 CB SER A 4 -7.233 -3.680 -3.858 1.00 0.00 C ATOM 47 OG SER A 4 -8.342 -3.872 -4.727 1.00 0.00 O ATOM 0 H SER A 4 -8.410 -5.419 -2.308 1.00 0.00 H new ATOM 0 HA SER A 4 -6.244 -5.539 -4.306 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.539 -3.113 -2.979 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.460 -3.098 -4.360 1.00 0.00 H new ATOM 0 HG SER A 4 -8.798 -3.016 -4.869 1.00 0.00 H new ATOM 53 N VAL A 5 -4.648 -3.961 -2.683 1.00 0.00 N ATOM 54 CA VAL A 5 -3.561 -3.678 -1.751 1.00 0.00 C ATOM 55 C VAL A 5 -3.829 -2.375 -1.003 1.00 0.00 C ATOM 56 O VAL A 5 -3.489 -1.293 -1.475 1.00 0.00 O ATOM 57 CB VAL A 5 -2.227 -3.555 -2.495 1.00 0.00 C ATOM 58 CG1 VAL A 5 -1.083 -3.471 -1.484 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.025 -4.782 -3.389 1.00 0.00 C ATOM 0 H VAL A 5 -4.604 -3.441 -3.559 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.505 -4.505 -1.043 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.237 -2.654 -3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.135 -3.384 -2.014 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.224 -2.598 -0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.074 -4.371 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.076 -4.694 -3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.016 -5.682 -2.775 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.839 -4.844 -4.111 1.00 0.00 H new ATOM 69 N VAL A 6 -4.443 -2.492 0.171 1.00 0.00 N ATOM 70 CA VAL A 6 -4.750 -1.312 0.974 1.00 0.00 C ATOM 71 C VAL A 6 -3.593 -1.000 1.919 1.00 0.00 C ATOM 72 O VAL A 6 -2.904 -1.899 2.403 1.00 0.00 O ATOM 73 CB VAL A 6 -6.025 -1.536 1.792 1.00 0.00 C ATOM 74 CG1 VAL A 6 -6.407 -0.246 2.525 1.00 0.00 C ATOM 75 CG2 VAL A 6 -7.161 -1.933 0.853 1.00 0.00 C ATOM 0 H VAL A 6 -4.734 -3.378 0.583 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.902 -0.471 0.297 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.850 -2.327 2.521 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.315 -0.412 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.597 0.046 3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.581 0.548 1.798 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.071 -2.094 1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.328 -1.137 0.127 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.896 -2.852 0.330 1.00 0.00 H new ATOM 85 N ALA A 7 -3.392 0.288 2.175 1.00 0.00 N ATOM 86 CA ALA A 7 -2.319 0.721 3.064 1.00 0.00 C ATOM 87 C ALA A 7 -2.660 0.379 4.511 1.00 0.00 C ATOM 88 O ALA A 7 -3.767 0.642 4.981 1.00 0.00 O ATOM 89 CB ALA A 7 -2.100 2.230 2.947 1.00 0.00 C ATOM 0 H ALA A 7 -3.952 1.045 1.784 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.407 0.200 2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.296 2.534 3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.831 2.480 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.017 2.753 3.219 1.00 0.00 H new ATOM 95 N ASN A 8 -1.697 -0.213 5.213 1.00 0.00 N ATOM 96 CA ASN A 8 -1.908 -0.588 6.609 1.00 0.00 C ATOM 97 C ASN A 8 -1.071 0.291 7.535 1.00 0.00 C ATOM 98 O ASN A 8 -0.668 -0.136 8.617 1.00 0.00 O ATOM 99 CB ASN A 8 -1.526 -2.052 6.833 1.00 0.00 C ATOM 100 CG ASN A 8 -2.122 -2.538 8.149 1.00 0.00 C ATOM 101 OD1 ASN A 8 -3.340 -2.524 8.329 1.00 0.00 O ATOM 102 ND2 ASN A 8 -1.329 -2.972 9.090 1.00 0.00 N ATOM 0 H ASN A 8 -0.774 -0.441 4.844 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.965 -0.448 6.836 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.891 -2.664 6.008 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.441 -2.157 6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.718 -3.299 9.974 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.320 -2.984 8.941 1.00 0.00 H new ATOM 109 N GLN A 9 -0.819 1.523 7.101 1.00 0.00 N ATOM 110 CA GLN A 9 -0.030 2.459 7.899 1.00 0.00 C ATOM 111 C GLN A 9 0.053 3.809 7.194 1.00 0.00 C ATOM 112 O GLN A 9 -0.261 3.929 6.009 1.00 0.00 O ATOM 113 CB GLN A 9 1.390 1.917 8.120 1.00 0.00 C ATOM 114 CG GLN A 9 1.496 1.288 9.516 1.00 0.00 C ATOM 115 CD GLN A 9 2.858 1.611 10.123 1.00 0.00 C ATOM 116 OE1 GLN A 9 3.157 2.770 10.408 1.00 0.00 O ATOM 117 NE2 GLN A 9 3.708 0.644 10.339 1.00 0.00 N ATOM 0 H GLN A 9 -1.146 1.895 6.209 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.521 2.580 8.865 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.628 1.175 7.358 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.117 2.723 8.018 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.701 1.668 10.158 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.363 0.208 9.450 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.459 -0.316 10.102 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.621 0.849 10.745 1.00 0.00 H new ATOM 126 N LEU A 10 0.480 4.826 7.937 1.00 0.00 N ATOM 127 CA LEU A 10 0.602 6.168 7.375 1.00 0.00 C ATOM 128 C LEU A 10 1.865 6.280 6.527 1.00 0.00 C ATOM 129 O LEU A 10 2.957 6.525 7.040 1.00 0.00 O ATOM 130 CB LEU A 10 0.653 7.214 8.491 1.00 0.00 C ATOM 131 CG LEU A 10 0.578 8.618 7.887 1.00 0.00 C ATOM 132 CD1 LEU A 10 -0.780 8.814 7.209 1.00 0.00 C ATOM 133 CD2 LEU A 10 0.745 9.658 8.998 1.00 0.00 C ATOM 0 H LEU A 10 0.745 4.749 8.919 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.271 6.350 6.748 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.175 7.061 9.184 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.573 7.103 9.064 1.00 0.00 H new ATOM 0 HG LEU A 10 1.372 8.738 7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.831 9.815 6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.902 8.073 6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.575 8.694 7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.692 10.659 8.570 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.050 9.535 9.734 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.712 9.521 9.482 1.00 0.00 H new ATOM 145 N ILE A 11 1.701 6.098 5.219 1.00 0.00 N ATOM 146 CA ILE A 11 2.832 6.180 4.299 1.00 0.00 C ATOM 147 C ILE A 11 2.996 7.622 3.791 1.00 0.00 C ATOM 148 O ILE A 11 2.140 8.116 3.057 1.00 0.00 O ATOM 149 CB ILE A 11 2.612 5.256 3.097 1.00 0.00 C ATOM 150 CG1 ILE A 11 2.301 3.837 3.586 1.00 0.00 C ATOM 151 CG2 ILE A 11 3.875 5.225 2.234 1.00 0.00 C ATOM 152 CD1 ILE A 11 1.474 3.102 2.530 1.00 0.00 C ATOM 0 H ILE A 11 0.805 5.895 4.776 1.00 0.00 H new ATOM 0 HA ILE A 11 3.730 5.872 4.835 1.00 0.00 H new ATOM 0 HB ILE A 11 1.775 5.631 2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.228 3.296 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.754 3.877 4.528 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.716 4.567 1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.099 6.231 1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.712 4.854 2.826 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.253 2.093 2.878 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.541 3.639 2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.038 3.049 1.599 1.00 0.00 H new ATOM 164 N PRO A 12 4.084 8.324 4.164 1.00 0.00 N ATOM 165 CA PRO A 12 4.300 9.711 3.712 1.00 0.00 C ATOM 166 C PRO A 12 4.881 9.785 2.302 1.00 0.00 C ATOM 167 O PRO A 12 5.504 8.839 1.819 1.00 0.00 O ATOM 168 CB PRO A 12 5.296 10.239 4.737 1.00 0.00 C ATOM 169 CG PRO A 12 6.024 9.033 5.316 1.00 0.00 C ATOM 170 CD PRO A 12 5.157 7.800 5.044 1.00 0.00 C ATOM 0 HA PRO A 12 3.373 10.281 3.654 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.001 10.927 4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.783 10.793 5.523 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.006 8.921 4.856 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.186 9.160 6.386 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.726 7.008 4.557 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.753 7.381 5.966 1.00 0.00 H new ATOM 178 N ILE A 13 4.665 10.923 1.646 1.00 0.00 N ATOM 179 CA ILE A 13 5.168 11.119 0.288 1.00 0.00 C ATOM 180 C ILE A 13 6.696 11.015 0.263 1.00 0.00 C ATOM 181 O ILE A 13 7.366 11.257 1.266 1.00 0.00 O ATOM 182 CB ILE A 13 4.723 12.486 -0.253 1.00 0.00 C ATOM 183 CG1 ILE A 13 5.162 12.622 -1.716 1.00 0.00 C ATOM 184 CG2 ILE A 13 5.341 13.614 0.584 1.00 0.00 C ATOM 185 CD1 ILE A 13 4.647 13.943 -2.293 1.00 0.00 C ATOM 0 H ILE A 13 4.150 11.716 2.028 1.00 0.00 H new ATOM 0 HA ILE A 13 4.755 10.337 -0.349 1.00 0.00 H new ATOM 0 HB ILE A 13 3.637 12.559 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.249 12.585 -1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.777 11.786 -2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.018 14.578 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.017 13.518 1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.428 13.549 0.537 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.962 14.033 -3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.558 13.963 -2.241 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.053 14.775 -1.717 1.00 0.00 H new ATOM 197 N ASN A 14 7.233 10.652 -0.900 1.00 0.00 N ATOM 198 CA ASN A 14 8.681 10.516 -1.055 1.00 0.00 C ATOM 199 C ASN A 14 9.224 9.457 -0.100 1.00 0.00 C ATOM 200 O ASN A 14 10.349 9.560 0.390 1.00 0.00 O ATOM 201 CB ASN A 14 9.380 11.848 -0.773 1.00 0.00 C ATOM 202 CG ASN A 14 9.397 12.693 -2.042 1.00 0.00 C ATOM 203 OD1 ASN A 14 8.962 13.845 -2.034 1.00 0.00 O ATOM 204 ND2 ASN A 14 9.877 12.185 -3.144 1.00 0.00 N ATOM 0 H ASN A 14 6.694 10.448 -1.742 1.00 0.00 H new ATOM 0 HA ASN A 14 8.880 10.214 -2.083 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.862 12.381 0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.399 11.670 -0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.892 12.742 -3.998 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.237 11.231 -3.151 1.00 0.00 H new ATOM 211 N THR A 15 8.410 8.438 0.159 1.00 0.00 N ATOM 212 CA THR A 15 8.815 7.361 1.059 1.00 0.00 C ATOM 213 C THR A 15 8.585 6.002 0.403 1.00 0.00 C ATOM 214 O THR A 15 7.763 5.865 -0.502 1.00 0.00 O ATOM 215 CB THR A 15 8.019 7.425 2.365 1.00 0.00 C ATOM 216 OG1 THR A 15 7.994 8.765 2.835 1.00 0.00 O ATOM 217 CG2 THR A 15 8.679 6.526 3.410 1.00 0.00 C ATOM 0 H THR A 15 7.475 8.335 -0.236 1.00 0.00 H new ATOM 0 HA THR A 15 9.876 7.486 1.275 1.00 0.00 H new ATOM 0 HB THR A 15 6.999 7.083 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.331 9.278 2.327 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.112 6.572 4.340 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.697 5.499 3.047 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.699 6.866 3.590 1.00 0.00 H new ATOM 225 N ALA A 16 9.323 5.000 0.874 1.00 0.00 N ATOM 226 CA ALA A 16 9.196 3.652 0.328 1.00 0.00 C ATOM 227 C ALA A 16 8.135 2.864 1.092 1.00 0.00 C ATOM 228 O ALA A 16 7.885 3.114 2.271 1.00 0.00 O ATOM 229 CB ALA A 16 10.528 2.908 0.421 1.00 0.00 C ATOM 0 H ALA A 16 10.008 5.094 1.624 1.00 0.00 H new ATOM 0 HA ALA A 16 8.902 3.741 -0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.414 1.905 0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 16 11.287 3.448 -0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.834 2.839 1.465 1.00 0.00 H new ATOM 235 N LEU A 17 7.515 1.909 0.404 1.00 0.00 N ATOM 236 CA LEU A 17 6.482 1.085 1.024 1.00 0.00 C ATOM 237 C LEU A 17 7.100 -0.158 1.657 1.00 0.00 C ATOM 238 O LEU A 17 8.270 -0.470 1.431 1.00 0.00 O ATOM 239 CB LEU A 17 5.446 0.653 -0.015 1.00 0.00 C ATOM 240 CG LEU A 17 4.864 1.891 -0.701 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.943 1.457 -1.843 1.00 0.00 C ATOM 242 CD2 LEU A 17 4.062 2.706 0.316 1.00 0.00 C ATOM 0 H LEU A 17 7.707 1.688 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 17 5.995 1.681 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.908 -0.002 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.651 0.082 0.464 1.00 0.00 H new ATOM 0 HG LEU A 17 5.675 2.500 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.529 2.339 -2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.512 0.874 -2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.132 0.848 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.647 3.588 -0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.251 2.095 0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.716 3.016 1.131 1.00 0.00 H new ATOM 254 N THR A 18 6.301 -0.864 2.452 1.00 0.00 N ATOM 255 CA THR A 18 6.779 -2.074 3.114 1.00 0.00 C ATOM 256 C THR A 18 5.631 -3.056 3.325 1.00 0.00 C ATOM 257 O THR A 18 4.459 -2.694 3.221 1.00 0.00 O ATOM 258 CB THR A 18 7.399 -1.734 4.472 1.00 0.00 C ATOM 259 OG1 THR A 18 6.403 -1.181 5.320 1.00 0.00 O ATOM 260 CG2 THR A 18 8.529 -0.722 4.280 1.00 0.00 C ATOM 0 H THR A 18 5.330 -0.623 2.652 1.00 0.00 H new ATOM 0 HA THR A 18 7.535 -2.530 2.474 1.00 0.00 H new ATOM 0 HB THR A 18 7.800 -2.640 4.926 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.798 -0.964 6.190 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.970 -0.481 5.247 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.293 -1.148 3.630 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.131 0.186 3.826 1.00 0.00 H new ATOM 268 N LEU A 19 5.983 -4.304 3.622 1.00 0.00 N ATOM 269 CA LEU A 19 4.975 -5.338 3.847 1.00 0.00 C ATOM 270 C LEU A 19 4.096 -4.975 5.041 1.00 0.00 C ATOM 271 O LEU A 19 2.912 -5.307 5.081 1.00 0.00 O ATOM 272 CB LEU A 19 5.643 -6.687 4.114 1.00 0.00 C ATOM 273 CG LEU A 19 6.071 -7.317 2.787 1.00 0.00 C ATOM 274 CD1 LEU A 19 7.444 -6.777 2.384 1.00 0.00 C ATOM 275 CD2 LEU A 19 6.149 -8.837 2.946 1.00 0.00 C ATOM 0 H LEU A 19 6.948 -4.623 3.712 1.00 0.00 H new ATOM 0 HA LEU A 19 4.360 -5.408 2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.510 -6.554 4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 19 4.953 -7.349 4.637 1.00 0.00 H new ATOM 0 HG LEU A 19 5.342 -7.068 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.748 -7.226 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.390 -5.694 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.173 -7.025 3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.454 -9.287 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.878 -9.085 3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.171 -9.223 3.233 1.00 0.00 H new ATOM 287 N VAL A 20 4.691 -4.287 6.011 1.00 0.00 N ATOM 288 CA VAL A 20 3.954 -3.880 7.206 1.00 0.00 C ATOM 289 C VAL A 20 2.876 -2.862 6.842 1.00 0.00 C ATOM 290 O VAL A 20 1.820 -2.802 7.473 1.00 0.00 O ATOM 291 CB VAL A 20 4.904 -3.263 8.240 1.00 0.00 C ATOM 292 CG1 VAL A 20 4.142 -2.982 9.538 1.00 0.00 C ATOM 293 CG2 VAL A 20 6.050 -4.236 8.531 1.00 0.00 C ATOM 0 H VAL A 20 5.670 -4.002 5.996 1.00 0.00 H new ATOM 0 HA VAL A 20 3.486 -4.766 7.634 1.00 0.00 H new ATOM 0 HB VAL A 20 5.306 -2.331 7.843 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.820 -2.544 10.270 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.326 -2.288 9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.737 -3.914 9.931 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.724 -3.795 9.266 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.645 -5.169 8.923 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.599 -4.438 7.611 1.00 0.00 H new ATOM 303 N MET A 21 3.154 -2.058 5.817 1.00 0.00 N ATOM 304 CA MET A 21 2.199 -1.043 5.378 1.00 0.00 C ATOM 305 C MET A 21 1.417 -1.534 4.162 1.00 0.00 C ATOM 306 O MET A 21 1.022 -0.746 3.303 1.00 0.00 O ATOM 307 CB MET A 21 2.924 0.255 5.011 1.00 0.00 C ATOM 308 CG MET A 21 3.837 0.677 6.165 1.00 0.00 C ATOM 309 SD MET A 21 4.010 2.479 6.173 1.00 0.00 S ATOM 310 CE MET A 21 5.320 2.587 4.928 1.00 0.00 C ATOM 0 H MET A 21 4.021 -2.088 5.281 1.00 0.00 H new ATOM 0 HA MET A 21 1.511 -0.854 6.202 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.511 0.112 4.104 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.199 1.041 4.801 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.422 0.337 7.114 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.815 0.208 6.059 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.453 3.627 4.629 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.252 2.208 5.347 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.045 1.991 4.058 1.00 0.00 H new ATOM 320 N MET A 22 1.196 -2.844 4.101 1.00 0.00 N ATOM 321 CA MET A 22 0.458 -3.431 2.986 1.00 0.00 C ATOM 322 C MET A 22 -0.285 -4.684 3.439 1.00 0.00 C ATOM 323 O MET A 22 0.254 -5.510 4.176 1.00 0.00 O ATOM 324 CB MET A 22 1.409 -3.802 1.846 1.00 0.00 C ATOM 325 CG MET A 22 1.958 -2.527 1.203 1.00 0.00 C ATOM 326 SD MET A 22 2.318 -2.835 -0.544 1.00 0.00 S ATOM 327 CE MET A 22 3.454 -4.223 -0.304 1.00 0.00 C ATOM 0 H MET A 22 1.513 -3.513 4.802 1.00 0.00 H new ATOM 0 HA MET A 22 -0.259 -2.690 2.633 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.228 -4.412 2.226 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.885 -4.401 1.101 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.233 -1.718 1.298 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.863 -2.207 1.720 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.227 -4.198 -1.073 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.918 -4.148 0.679 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.903 -5.161 -0.374 1.00 0.00 H new ATOM 337 N ARG A 23 -1.530 -4.815 2.988 1.00 0.00 N ATOM 338 CA ARG A 23 -2.343 -5.972 3.352 1.00 0.00 C ATOM 339 C ARG A 23 -3.489 -6.149 2.362 1.00 0.00 C ATOM 340 O ARG A 23 -3.838 -5.230 1.622 1.00 0.00 O ATOM 341 CB ARG A 23 -2.921 -5.801 4.759 1.00 0.00 C ATOM 342 CG ARG A 23 -3.681 -4.477 4.843 1.00 0.00 C ATOM 343 CD ARG A 23 -4.311 -4.336 6.229 1.00 0.00 C ATOM 344 NE ARG A 23 -5.105 -3.113 6.313 1.00 0.00 N ATOM 345 CZ ARG A 23 -6.143 -3.027 7.139 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.048 -3.484 8.358 1.00 0.00 N ATOM 347 NH2 ARG A 23 -7.258 -2.485 6.731 1.00 0.00 N ATOM 0 H ARG A 23 -1.994 -4.143 2.377 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.703 -6.854 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.588 -6.631 4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.119 -5.819 5.497 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.004 -3.644 4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.454 -4.440 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.942 -5.200 6.437 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.530 -4.321 6.989 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.859 -2.313 5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.177 -3.907 8.677 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.845 -3.418 8.991 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.333 -2.128 5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.055 -2.419 7.365 1.00 0.00 H new ATOM 361 N SER A 24 -4.071 -7.345 2.358 1.00 0.00 N ATOM 362 CA SER A 24 -5.182 -7.638 1.454 1.00 0.00 C ATOM 363 C SER A 24 -6.501 -7.177 2.065 1.00 0.00 C ATOM 364 O SER A 24 -6.811 -7.487 3.216 1.00 0.00 O ATOM 365 CB SER A 24 -5.261 -9.138 1.172 1.00 0.00 C ATOM 366 OG SER A 24 -3.973 -9.617 0.810 1.00 0.00 O ATOM 0 H SER A 24 -3.797 -8.120 2.962 1.00 0.00 H new ATOM 0 HA SER A 24 -5.007 -7.103 0.521 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.624 -9.667 2.054 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.972 -9.332 0.369 1.00 0.00 H new ATOM 0 HG SER A 24 -4.020 -10.579 0.630 1.00 0.00 H new ATOM 372 N GLU A 25 -7.273 -6.431 1.281 1.00 0.00 N ATOM 373 CA GLU A 25 -8.561 -5.928 1.753 1.00 0.00 C ATOM 374 C GLU A 25 -9.426 -5.490 0.576 1.00 0.00 C ATOM 375 O GLU A 25 -8.990 -4.723 -0.283 1.00 0.00 O ATOM 376 CB GLU A 25 -8.361 -4.739 2.694 1.00 0.00 C ATOM 377 CG GLU A 25 -9.542 -4.648 3.662 1.00 0.00 C ATOM 378 CD GLU A 25 -9.683 -3.215 4.161 1.00 0.00 C ATOM 379 OE1 GLU A 25 -9.903 -2.341 3.339 1.00 0.00 O ATOM 380 OE2 GLU A 25 -9.570 -3.011 5.359 1.00 0.00 O ATOM 0 H GLU A 25 -7.034 -6.163 0.326 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.059 -6.735 2.290 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.430 -4.854 3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.277 -3.817 2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.459 -4.962 3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.389 -5.324 4.503 1.00 0.00 H new ATOM 387 N VAL A 26 -10.660 -5.986 0.547 1.00 0.00 N ATOM 388 CA VAL A 26 -11.584 -5.640 -0.530 1.00 0.00 C ATOM 389 C VAL A 26 -12.009 -4.179 -0.414 1.00 0.00 C ATOM 390 O VAL A 26 -12.667 -3.783 0.548 1.00 0.00 O ATOM 391 CB VAL A 26 -12.830 -6.529 -0.476 1.00 0.00 C ATOM 392 CG1 VAL A 26 -13.688 -6.285 -1.719 1.00 0.00 C ATOM 393 CG2 VAL A 26 -12.407 -8.000 -0.434 1.00 0.00 C ATOM 0 H VAL A 26 -11.041 -6.622 1.248 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.070 -5.797 -1.479 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.406 -6.289 0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -14.574 -6.918 -1.679 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.991 -5.238 -1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.111 -6.524 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.294 -8.633 -0.396 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.830 -8.238 -1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.796 -8.178 0.451 1.00 0.00 H new ATOM 403 N VAL A 27 -11.625 -3.384 -1.408 1.00 0.00 N ATOM 404 CA VAL A 27 -11.970 -1.964 -1.412 1.00 0.00 C ATOM 405 C VAL A 27 -12.279 -1.496 -2.829 1.00 0.00 C ATOM 406 O VAL A 27 -11.922 -2.152 -3.808 1.00 0.00 O ATOM 407 CB VAL A 27 -10.815 -1.132 -0.854 1.00 0.00 C ATOM 408 CG1 VAL A 27 -10.610 -1.469 0.624 1.00 0.00 C ATOM 409 CG2 VAL A 27 -9.534 -1.452 -1.629 1.00 0.00 C ATOM 0 H VAL A 27 -11.081 -3.693 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.851 -1.829 -0.784 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.049 -0.073 -0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.787 -0.876 1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.521 -1.243 1.178 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.376 -2.529 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.710 -0.859 -1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.301 -2.512 -1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.677 -1.213 -2.683 1.00 0.00 H new ATOM 419 N THR A 28 -12.948 -0.350 -2.930 1.00 0.00 N ATOM 420 CA THR A 28 -13.300 0.202 -4.236 1.00 0.00 C ATOM 421 C THR A 28 -12.659 1.585 -4.419 1.00 0.00 C ATOM 422 O THR A 28 -12.594 2.368 -3.471 1.00 0.00 O ATOM 423 CB THR A 28 -14.819 0.336 -4.367 1.00 0.00 C ATOM 424 OG1 THR A 28 -15.131 0.990 -5.589 1.00 0.00 O ATOM 425 CG2 THR A 28 -15.366 1.152 -3.195 1.00 0.00 C ATOM 0 H THR A 28 -13.254 0.209 -2.134 1.00 0.00 H new ATOM 0 HA THR A 28 -12.928 -0.477 -5.003 1.00 0.00 H new ATOM 0 HB THR A 28 -15.273 -0.655 -4.358 1.00 0.00 H new ATOM 0 HG1 THR A 28 -16.103 1.075 -5.675 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.448 1.246 -3.291 1.00 0.00 H new ATOM 0 HG22 THR A 28 -15.127 0.649 -2.258 1.00 0.00 H new ATOM 0 HG23 THR A 28 -14.914 2.144 -3.200 1.00 0.00 H new ATOM 433 N PRO A 29 -12.175 1.912 -5.633 1.00 0.00 N ATOM 434 CA PRO A 29 -12.222 1.018 -6.814 1.00 0.00 C ATOM 435 C PRO A 29 -11.116 -0.035 -6.795 1.00 0.00 C ATOM 436 O PRO A 29 -10.079 0.145 -6.156 1.00 0.00 O ATOM 437 CB PRO A 29 -12.025 1.993 -7.968 1.00 0.00 C ATOM 438 CG PRO A 29 -11.308 3.212 -7.402 1.00 0.00 C ATOM 439 CD PRO A 29 -11.539 3.218 -5.888 1.00 0.00 C ATOM 0 HA PRO A 29 -13.145 0.441 -6.868 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.438 1.535 -8.764 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -12.984 2.276 -8.402 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.242 3.169 -7.627 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -11.693 4.127 -7.852 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.603 3.323 -5.339 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -12.182 4.044 -5.583 1.00 0.00 H new ATOM 447 N VAL A 30 -11.353 -1.137 -7.501 1.00 0.00 N ATOM 448 CA VAL A 30 -10.374 -2.219 -7.558 1.00 0.00 C ATOM 449 C VAL A 30 -9.062 -1.722 -8.174 1.00 0.00 C ATOM 450 O VAL A 30 -8.997 -1.398 -9.360 1.00 0.00 O ATOM 451 CB VAL A 30 -10.929 -3.397 -8.378 1.00 0.00 C ATOM 452 CG1 VAL A 30 -11.205 -2.953 -9.817 1.00 0.00 C ATOM 453 CG2 VAL A 30 -9.920 -4.551 -8.383 1.00 0.00 C ATOM 0 H VAL A 30 -12.205 -1.304 -8.036 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.176 -2.559 -6.542 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.860 -3.733 -7.922 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -11.597 -3.794 -10.388 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -11.935 -2.144 -9.814 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.279 -2.604 -10.274 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -10.320 -5.381 -8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.984 -4.214 -8.827 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.738 -4.880 -7.360 1.00 0.00 H new ATOM 463 N GLY A 31 -8.021 -1.670 -7.348 1.00 0.00 N ATOM 464 CA GLY A 31 -6.713 -1.215 -7.814 1.00 0.00 C ATOM 465 C GLY A 31 -5.777 -2.401 -8.020 1.00 0.00 C ATOM 466 O GLY A 31 -6.100 -3.348 -8.736 1.00 0.00 O ATOM 0 H GLY A 31 -8.055 -1.934 -6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.824 -0.666 -8.749 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.282 -0.525 -7.088 1.00 0.00 H new ATOM 470 N ILE A 32 -4.613 -2.339 -7.379 1.00 0.00 N ATOM 471 CA ILE A 32 -3.635 -3.418 -7.495 1.00 0.00 C ATOM 472 C ILE A 32 -4.093 -4.633 -6.677 1.00 0.00 C ATOM 473 O ILE A 32 -4.615 -4.472 -5.573 1.00 0.00 O ATOM 474 CB ILE A 32 -2.268 -2.957 -6.980 1.00 0.00 C ATOM 475 CG1 ILE A 32 -1.870 -1.652 -7.677 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.221 -4.030 -7.277 1.00 0.00 C ATOM 477 CD1 ILE A 32 -0.578 -1.115 -7.058 1.00 0.00 C ATOM 0 H ILE A 32 -4.326 -1.564 -6.781 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.551 -3.693 -8.546 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.325 -2.792 -5.904 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.730 -1.826 -8.744 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.667 -0.916 -7.576 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.249 -3.701 -6.910 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.501 -4.959 -6.780 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.166 -4.196 -8.353 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.295 -0.187 -7.554 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.735 -0.926 -5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.218 -1.850 -7.182 1.00 0.00 H new ATOM 489 N PRO A 33 -3.914 -5.864 -7.193 1.00 0.00 N ATOM 490 CA PRO A 33 -4.331 -7.076 -6.464 1.00 0.00 C ATOM 491 C PRO A 33 -3.306 -7.524 -5.425 1.00 0.00 C ATOM 492 O PRO A 33 -2.162 -7.068 -5.421 1.00 0.00 O ATOM 493 CB PRO A 33 -4.454 -8.103 -7.584 1.00 0.00 C ATOM 494 CG PRO A 33 -3.564 -7.629 -8.727 1.00 0.00 C ATOM 495 CD PRO A 33 -3.296 -6.135 -8.513 1.00 0.00 C ATOM 0 HA PRO A 33 -5.245 -6.924 -5.890 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.144 -9.089 -7.238 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.489 -8.192 -7.913 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.628 -8.188 -8.742 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.051 -7.797 -9.687 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.229 -5.914 -8.511 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.745 -5.529 -9.300 1.00 0.00 H new ATOM 503 N ALA A 34 -3.734 -8.422 -4.541 1.00 0.00 N ATOM 504 CA ALA A 34 -2.854 -8.933 -3.492 1.00 0.00 C ATOM 505 C ALA A 34 -1.723 -9.792 -4.072 1.00 0.00 C ATOM 506 O ALA A 34 -0.767 -10.124 -3.371 1.00 0.00 O ATOM 507 CB ALA A 34 -3.653 -9.777 -2.496 1.00 0.00 C ATOM 0 H ALA A 34 -4.678 -8.809 -4.529 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.416 -8.071 -2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.986 -10.152 -1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.431 -9.164 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.112 -10.617 -3.017 1.00 0.00 H new ATOM 513 N GLU A 35 -1.836 -10.155 -5.349 1.00 0.00 N ATOM 514 CA GLU A 35 -0.808 -10.977 -5.984 1.00 0.00 C ATOM 515 C GLU A 35 0.498 -10.199 -6.186 1.00 0.00 C ATOM 516 O GLU A 35 1.520 -10.781 -6.548 1.00 0.00 O ATOM 517 CB GLU A 35 -1.297 -11.478 -7.344 1.00 0.00 C ATOM 518 CG GLU A 35 -2.446 -12.468 -7.141 1.00 0.00 C ATOM 519 CD GLU A 35 -1.882 -13.877 -6.989 1.00 0.00 C ATOM 520 OE1 GLU A 35 -1.117 -14.283 -7.847 1.00 0.00 O ATOM 521 OE2 GLU A 35 -2.224 -14.528 -6.016 1.00 0.00 O ATOM 0 H GLU A 35 -2.615 -9.898 -5.955 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.614 -11.819 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.630 -10.638 -7.954 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.480 -11.959 -7.882 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.021 -12.197 -6.255 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.129 -12.428 -7.989 1.00 0.00 H new ATOM 528 N ASP A 36 0.465 -8.882 -5.961 1.00 0.00 N ATOM 529 CA ASP A 36 1.667 -8.067 -6.140 1.00 0.00 C ATOM 530 C ASP A 36 2.092 -7.406 -4.831 1.00 0.00 C ATOM 531 O ASP A 36 2.723 -6.350 -4.834 1.00 0.00 O ATOM 532 CB ASP A 36 1.420 -6.980 -7.188 1.00 0.00 C ATOM 533 CG ASP A 36 1.411 -7.606 -8.578 1.00 0.00 C ATOM 534 OD1 ASP A 36 0.539 -8.419 -8.835 1.00 0.00 O ATOM 535 OD2 ASP A 36 2.277 -7.263 -9.366 1.00 0.00 O ATOM 0 H ASP A 36 -0.363 -8.367 -5.661 1.00 0.00 H new ATOM 0 HA ASP A 36 2.465 -8.731 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.469 -6.483 -6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.196 -6.217 -7.126 1.00 0.00 H new ATOM 540 N ILE A 37 1.755 -8.041 -3.710 1.00 0.00 N ATOM 541 CA ILE A 37 2.130 -7.498 -2.407 1.00 0.00 C ATOM 542 C ILE A 37 3.662 -7.515 -2.234 1.00 0.00 C ATOM 543 O ILE A 37 4.244 -6.506 -1.837 1.00 0.00 O ATOM 544 CB ILE A 37 1.454 -8.281 -1.268 1.00 0.00 C ATOM 545 CG1 ILE A 37 -0.064 -8.160 -1.409 1.00 0.00 C ATOM 546 CG2 ILE A 37 1.871 -7.708 0.092 1.00 0.00 C ATOM 547 CD1 ILE A 37 -0.736 -9.359 -0.737 1.00 0.00 C ATOM 0 H ILE A 37 1.232 -8.916 -3.677 1.00 0.00 H new ATOM 0 HA ILE A 37 1.785 -6.465 -2.361 1.00 0.00 H new ATOM 0 HB ILE A 37 1.760 -9.326 -1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.410 -7.233 -0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.340 -8.118 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.385 -8.272 0.889 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.953 -7.783 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.572 -6.662 0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.818 -9.273 -0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.399 -10.279 -1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.470 -9.380 0.320 1.00 0.00 H new ATOM 559 N PRO A 38 4.348 -8.638 -2.537 1.00 0.00 N ATOM 560 CA PRO A 38 5.817 -8.696 -2.401 1.00 0.00 C ATOM 561 C PRO A 38 6.541 -8.003 -3.558 1.00 0.00 C ATOM 562 O PRO A 38 7.720 -7.664 -3.456 1.00 0.00 O ATOM 563 CB PRO A 38 6.095 -10.194 -2.414 1.00 0.00 C ATOM 564 CG PRO A 38 4.925 -10.854 -3.129 1.00 0.00 C ATOM 565 CD PRO A 38 3.734 -9.899 -3.027 1.00 0.00 C ATOM 0 HA PRO A 38 6.171 -8.183 -1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.032 -10.408 -2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.193 -10.577 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.173 -11.050 -4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.688 -11.815 -2.672 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.246 -9.760 -3.992 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.977 -10.272 -2.337 1.00 0.00 H new ATOM 573 N ARG A 39 5.821 -7.797 -4.660 1.00 0.00 N ATOM 574 CA ARG A 39 6.400 -7.144 -5.829 1.00 0.00 C ATOM 575 C ARG A 39 6.444 -5.628 -5.638 1.00 0.00 C ATOM 576 O ARG A 39 7.277 -4.941 -6.230 1.00 0.00 O ATOM 577 CB ARG A 39 5.573 -7.464 -7.077 1.00 0.00 C ATOM 578 CG ARG A 39 6.489 -7.515 -8.301 1.00 0.00 C ATOM 579 CD ARG A 39 5.998 -8.598 -9.264 1.00 0.00 C ATOM 580 NE ARG A 39 7.006 -8.876 -10.283 1.00 0.00 N ATOM 581 CZ ARG A 39 6.898 -8.372 -11.509 1.00 0.00 C ATOM 582 NH1 ARG A 39 6.909 -7.079 -11.686 1.00 0.00 N ATOM 583 NH2 ARG A 39 6.782 -9.171 -12.535 1.00 0.00 N ATOM 0 H ARG A 39 4.844 -8.071 -4.766 1.00 0.00 H new ATOM 0 HA ARG A 39 7.416 -7.519 -5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.063 -8.419 -6.952 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.802 -6.707 -7.219 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.499 -6.547 -8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.513 -7.725 -7.993 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.772 -9.509 -8.710 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.072 -8.276 -9.740 1.00 0.00 H new ATOM 0 HE ARG A 39 7.805 -9.466 -10.051 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.000 -6.455 -10.884 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.826 -6.692 -12.626 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.774 -10.181 -12.396 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.699 -8.785 -13.475 1.00 0.00 H new ATOM 597 N LEU A 40 5.536 -5.112 -4.810 1.00 0.00 N ATOM 598 CA LEU A 40 5.480 -3.674 -4.559 1.00 0.00 C ATOM 599 C LEU A 40 6.216 -3.317 -3.268 1.00 0.00 C ATOM 600 O LEU A 40 5.792 -2.438 -2.516 1.00 0.00 O ATOM 601 CB LEU A 40 4.025 -3.210 -4.448 1.00 0.00 C ATOM 602 CG LEU A 40 3.436 -3.034 -5.850 1.00 0.00 C ATOM 603 CD1 LEU A 40 1.968 -3.465 -5.845 1.00 0.00 C ATOM 604 CD2 LEU A 40 3.532 -1.563 -6.265 1.00 0.00 C ATOM 0 H LEU A 40 4.838 -5.661 -4.308 1.00 0.00 H new ATOM 0 HA LEU A 40 5.963 -3.171 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.442 -3.939 -3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.973 -2.269 -3.900 1.00 0.00 H new ATOM 0 HG LEU A 40 3.994 -3.649 -6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.549 -3.340 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.897 -4.512 -5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.411 -2.851 -5.138 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.112 -1.438 -7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.975 -0.948 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.577 -1.254 -6.270 1.00 0.00 H new ATOM 616 N VAL A 41 7.327 -4.002 -3.020 1.00 0.00 N ATOM 617 CA VAL A 41 8.115 -3.741 -1.818 1.00 0.00 C ATOM 618 C VAL A 41 9.147 -2.650 -2.092 1.00 0.00 C ATOM 619 O VAL A 41 9.818 -2.654 -3.124 1.00 0.00 O ATOM 620 CB VAL A 41 8.833 -5.013 -1.356 1.00 0.00 C ATOM 621 CG1 VAL A 41 9.529 -4.756 -0.016 1.00 0.00 C ATOM 622 CG2 VAL A 41 7.812 -6.139 -1.183 1.00 0.00 C ATOM 0 H VAL A 41 7.700 -4.733 -3.626 1.00 0.00 H new ATOM 0 HA VAL A 41 7.436 -3.411 -1.032 1.00 0.00 H new ATOM 0 HB VAL A 41 9.574 -5.298 -2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.038 -5.663 0.309 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.257 -3.953 -0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.788 -4.469 0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.321 -7.045 -0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.072 -5.848 -0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.314 -6.328 -2.134 1.00 0.00 H new ATOM 632 N SER A 42 9.264 -1.714 -1.153 1.00 0.00 N ATOM 633 CA SER A 42 10.216 -0.614 -1.294 1.00 0.00 C ATOM 634 C SER A 42 9.887 0.224 -2.528 1.00 0.00 C ATOM 635 O SER A 42 10.780 0.700 -3.231 1.00 0.00 O ATOM 636 CB SER A 42 11.644 -1.150 -1.415 1.00 0.00 C ATOM 637 OG SER A 42 12.185 -1.344 -0.114 1.00 0.00 O ATOM 0 H SER A 42 8.716 -1.694 -0.293 1.00 0.00 H new ATOM 0 HA SER A 42 10.141 0.010 -0.404 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.646 -2.090 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.261 -0.449 -1.977 1.00 0.00 H new ATOM 0 HG SER A 42 13.099 -1.689 -0.188 1.00 0.00 H new ATOM 643 N MET A 43 8.593 0.402 -2.780 1.00 0.00 N ATOM 644 CA MET A 43 8.153 1.187 -3.932 1.00 0.00 C ATOM 645 C MET A 43 7.991 2.653 -3.543 1.00 0.00 C ATOM 646 O MET A 43 7.637 2.975 -2.409 1.00 0.00 O ATOM 647 CB MET A 43 6.818 0.661 -4.462 1.00 0.00 C ATOM 648 CG MET A 43 7.012 -0.742 -5.038 1.00 0.00 C ATOM 649 SD MET A 43 8.023 -0.648 -6.535 1.00 0.00 S ATOM 650 CE MET A 43 6.820 0.223 -7.568 1.00 0.00 C ATOM 0 H MET A 43 7.838 0.019 -2.211 1.00 0.00 H new ATOM 0 HA MET A 43 8.911 1.097 -4.710 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.081 0.637 -3.660 1.00 0.00 H new ATOM 0 HB3 MET A 43 6.431 1.330 -5.230 1.00 0.00 H new ATOM 0 HG2 MET A 43 7.494 -1.385 -4.301 1.00 0.00 H new ATOM 0 HG3 MET A 43 6.045 -1.189 -5.268 1.00 0.00 H new ATOM 0 HE1 MET A 43 6.916 -0.113 -8.600 1.00 0.00 H new ATOM 0 HE2 MET A 43 5.812 0.012 -7.210 1.00 0.00 H new ATOM 0 HE3 MET A 43 7.006 1.296 -7.517 1.00 0.00 H new ATOM 660 N GLN A 44 8.255 3.539 -4.499 1.00 0.00 N ATOM 661 CA GLN A 44 8.137 4.973 -4.249 1.00 0.00 C ATOM 662 C GLN A 44 6.825 5.508 -4.814 1.00 0.00 C ATOM 663 O GLN A 44 6.525 5.336 -5.996 1.00 0.00 O ATOM 664 CB GLN A 44 9.302 5.725 -4.894 1.00 0.00 C ATOM 665 CG GLN A 44 10.619 5.258 -4.271 1.00 0.00 C ATOM 666 CD GLN A 44 11.697 6.309 -4.512 1.00 0.00 C ATOM 667 OE1 GLN A 44 11.547 7.464 -4.115 1.00 0.00 O ATOM 668 NE2 GLN A 44 12.787 5.974 -5.147 1.00 0.00 N ATOM 0 H GLN A 44 8.549 3.294 -5.444 1.00 0.00 H new ATOM 0 HA GLN A 44 8.157 5.129 -3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.313 5.547 -5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 44 9.180 6.799 -4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.489 5.094 -3.201 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.921 4.305 -4.706 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.912 5.017 -5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.514 6.670 -5.314 1.00 0.00 H new ATOM 677 N VAL A 45 6.046 6.159 -3.954 1.00 0.00 N ATOM 678 CA VAL A 45 4.765 6.718 -4.376 1.00 0.00 C ATOM 679 C VAL A 45 4.940 8.165 -4.829 1.00 0.00 C ATOM 680 O VAL A 45 6.052 8.694 -4.849 1.00 0.00 O ATOM 681 CB VAL A 45 3.755 6.673 -3.228 1.00 0.00 C ATOM 682 CG1 VAL A 45 3.440 5.216 -2.883 1.00 0.00 C ATOM 683 CG2 VAL A 45 4.345 7.370 -2.000 1.00 0.00 C ATOM 0 H VAL A 45 6.276 6.311 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 45 4.394 6.118 -5.207 1.00 0.00 H new ATOM 0 HB VAL A 45 2.840 7.182 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.720 5.183 -2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.019 4.718 -3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.356 4.707 -2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.625 7.338 -1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.260 6.861 -1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.570 8.408 -2.244 1.00 0.00 H new ATOM 693 N ASN A 46 3.829 8.797 -5.194 1.00 0.00 N ATOM 694 CA ASN A 46 3.871 10.186 -5.648 1.00 0.00 C ATOM 695 C ASN A 46 3.253 11.112 -4.603 1.00 0.00 C ATOM 696 O ASN A 46 3.781 12.186 -4.314 1.00 0.00 O ATOM 697 CB ASN A 46 3.116 10.345 -6.973 1.00 0.00 C ATOM 698 CG ASN A 46 1.671 9.882 -6.808 1.00 0.00 C ATOM 699 OD1 ASN A 46 1.401 8.686 -6.710 1.00 0.00 O ATOM 700 ND2 ASN A 46 0.715 10.770 -6.776 1.00 0.00 N ATOM 0 H ASN A 46 2.899 8.378 -5.186 1.00 0.00 H new ATOM 0 HA ASN A 46 4.916 10.457 -5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.139 11.387 -7.291 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.607 9.763 -7.753 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.255 10.472 -6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.938 11.762 -6.857 1.00 0.00 H new ATOM 707 N ARG A 47 2.126 10.683 -4.041 1.00 0.00 N ATOM 708 CA ARG A 47 1.439 11.482 -3.029 1.00 0.00 C ATOM 709 C ARG A 47 1.384 10.728 -1.704 1.00 0.00 C ATOM 710 O ARG A 47 1.917 9.626 -1.576 1.00 0.00 O ATOM 711 CB ARG A 47 0.013 11.806 -3.480 1.00 0.00 C ATOM 712 CG ARG A 47 -0.725 10.509 -3.820 1.00 0.00 C ATOM 713 CD ARG A 47 -2.208 10.807 -4.045 1.00 0.00 C ATOM 714 NE ARG A 47 -2.479 11.034 -5.462 1.00 0.00 N ATOM 715 CZ ARG A 47 -3.174 12.093 -5.865 1.00 0.00 C ATOM 716 NH1 ARG A 47 -2.584 13.250 -6.000 1.00 0.00 N ATOM 717 NH2 ARG A 47 -4.448 11.977 -6.125 1.00 0.00 N ATOM 0 H ARG A 47 1.673 9.797 -4.265 1.00 0.00 H new ATOM 0 HA ARG A 47 1.996 12.410 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.516 12.341 -2.691 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.036 12.462 -4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.295 10.057 -4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.607 9.789 -3.011 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.811 9.974 -3.683 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.499 11.685 -3.469 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.130 10.370 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.589 13.342 -5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.118 14.062 -6.309 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.910 11.074 -6.019 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.981 12.790 -6.434 1.00 0.00 H new ATOM 731 N ALA A 48 0.733 11.339 -0.718 1.00 0.00 N ATOM 732 CA ALA A 48 0.612 10.719 0.599 1.00 0.00 C ATOM 733 C ALA A 48 -0.440 9.614 0.575 1.00 0.00 C ATOM 734 O ALA A 48 -1.603 9.849 0.250 1.00 0.00 O ATOM 735 CB ALA A 48 0.216 11.762 1.647 1.00 0.00 C ATOM 0 H ALA A 48 0.286 12.252 -0.803 1.00 0.00 H new ATOM 0 HA ALA A 48 1.580 10.292 0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.130 11.283 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.977 12.541 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.742 12.206 1.375 1.00 0.00 H new ATOM 741 N VAL A 49 -0.014 8.404 0.926 1.00 0.00 N ATOM 742 CA VAL A 49 -0.923 7.260 0.946 1.00 0.00 C ATOM 743 C VAL A 49 -1.153 6.791 2.389 1.00 0.00 C ATOM 744 O VAL A 49 -0.392 5.972 2.903 1.00 0.00 O ATOM 745 CB VAL A 49 -0.342 6.100 0.132 1.00 0.00 C ATOM 746 CG1 VAL A 49 -1.384 4.987 0.012 1.00 0.00 C ATOM 747 CG2 VAL A 49 0.035 6.596 -1.266 1.00 0.00 C ATOM 0 H VAL A 49 0.945 8.190 1.198 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.870 7.572 0.506 1.00 0.00 H new ATOM 0 HB VAL A 49 0.546 5.715 0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.970 4.162 -0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.654 4.632 1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.272 5.372 -0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.449 5.771 -1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.853 6.982 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.778 7.389 -1.183 1.00 0.00 H new ATOM 757 N PRO A 50 -2.197 7.303 3.065 1.00 0.00 N ATOM 758 CA PRO A 50 -2.486 6.910 4.456 1.00 0.00 C ATOM 759 C PRO A 50 -3.215 5.571 4.553 1.00 0.00 C ATOM 760 O PRO A 50 -3.393 4.869 3.557 1.00 0.00 O ATOM 761 CB PRO A 50 -3.377 8.047 4.940 1.00 0.00 C ATOM 762 CG PRO A 50 -4.015 8.671 3.705 1.00 0.00 C ATOM 763 CD PRO A 50 -3.149 8.289 2.501 1.00 0.00 C ATOM 0 HA PRO A 50 -1.580 6.767 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.141 7.674 5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.794 8.787 5.488 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.035 8.309 3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.072 9.755 3.808 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.746 7.858 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.633 9.155 2.086 1.00 0.00 H new ATOM 771 N LEU A 51 -3.630 5.226 5.769 1.00 0.00 N ATOM 772 CA LEU A 51 -4.337 3.969 5.996 1.00 0.00 C ATOM 773 C LEU A 51 -5.703 3.994 5.319 1.00 0.00 C ATOM 774 O LEU A 51 -6.421 4.992 5.371 1.00 0.00 O ATOM 775 CB LEU A 51 -4.526 3.726 7.495 1.00 0.00 C ATOM 776 CG LEU A 51 -3.161 3.549 8.161 1.00 0.00 C ATOM 777 CD1 LEU A 51 -2.681 4.895 8.710 1.00 0.00 C ATOM 778 CD2 LEU A 51 -3.280 2.545 9.310 1.00 0.00 C ATOM 0 H LEU A 51 -3.491 5.793 6.605 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.738 3.164 5.570 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.056 4.565 7.946 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.138 2.839 7.656 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.445 3.180 7.427 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.708 4.768 9.185 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.596 5.612 7.893 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.397 5.265 9.444 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.307 2.419 9.785 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.997 2.915 10.043 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.621 1.586 8.921 1.00 0.00 H new ATOM 790 N GLY A 52 -6.055 2.878 4.686 1.00 0.00 N ATOM 791 CA GLY A 52 -7.340 2.775 3.998 1.00 0.00 C ATOM 792 C GLY A 52 -7.281 3.447 2.632 1.00 0.00 C ATOM 793 O GLY A 52 -8.274 3.990 2.147 1.00 0.00 O ATOM 0 H GLY A 52 -5.476 2.040 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.611 1.726 3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.119 3.239 4.603 1.00 0.00 H new ATOM 797 N THR A 53 -6.104 3.404 2.014 1.00 0.00 N ATOM 798 CA THR A 53 -5.922 4.012 0.699 1.00 0.00 C ATOM 799 C THR A 53 -5.696 2.934 -0.356 1.00 0.00 C ATOM 800 O THR A 53 -4.674 2.248 -0.354 1.00 0.00 O ATOM 801 CB THR A 53 -4.724 4.964 0.706 1.00 0.00 C ATOM 802 OG1 THR A 53 -4.846 5.867 1.796 1.00 0.00 O ATOM 803 CG2 THR A 53 -4.685 5.747 -0.606 1.00 0.00 C ATOM 0 H THR A 53 -5.270 2.960 2.397 1.00 0.00 H new ATOM 0 HA THR A 53 -6.825 4.573 0.460 1.00 0.00 H new ATOM 0 HB THR A 53 -3.803 4.390 0.811 1.00 0.00 H new ATOM 0 HG1 THR A 53 -4.707 5.385 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.831 6.425 -0.600 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.591 5.053 -1.441 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.604 6.322 -0.714 1.00 0.00 H new ATOM 811 N THR A 54 -6.664 2.792 -1.256 1.00 0.00 N ATOM 812 CA THR A 54 -6.566 1.792 -2.316 1.00 0.00 C ATOM 813 C THR A 54 -5.366 2.078 -3.212 1.00 0.00 C ATOM 814 O THR A 54 -5.388 2.996 -4.031 1.00 0.00 O ATOM 815 CB THR A 54 -7.837 1.790 -3.169 1.00 0.00 C ATOM 816 OG1 THR A 54 -8.976 1.790 -2.320 1.00 0.00 O ATOM 817 CG2 THR A 54 -7.858 0.543 -4.054 1.00 0.00 C ATOM 0 H THR A 54 -7.518 3.350 -1.274 1.00 0.00 H new ATOM 0 HA THR A 54 -6.442 0.816 -1.846 1.00 0.00 H new ATOM 0 HB THR A 54 -7.853 2.680 -3.799 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.790 1.790 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 54 -8.763 0.543 -4.661 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.984 0.545 -4.706 1.00 0.00 H new ATOM 0 HG23 THR A 54 -7.841 -0.348 -3.427 1.00 0.00 H new ATOM 825 N LEU A 55 -4.318 1.276 -3.048 1.00 0.00 N ATOM 826 CA LEU A 55 -3.107 1.442 -3.848 1.00 0.00 C ATOM 827 C LEU A 55 -3.419 1.238 -5.328 1.00 0.00 C ATOM 828 O LEU A 55 -4.214 0.373 -5.694 1.00 0.00 O ATOM 829 CB LEU A 55 -2.039 0.434 -3.417 1.00 0.00 C ATOM 830 CG LEU A 55 -0.650 1.002 -3.705 1.00 0.00 C ATOM 831 CD1 LEU A 55 -0.341 2.120 -2.708 1.00 0.00 C ATOM 832 CD2 LEU A 55 0.396 -0.108 -3.565 1.00 0.00 C ATOM 0 H LEU A 55 -4.281 0.511 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.732 2.453 -3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.140 0.215 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.176 -0.506 -3.951 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.624 1.400 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.650 2.526 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.085 2.911 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.367 1.721 -1.694 1.00 0.00 H new ATOM 0 HD21 LEU A 55 1.387 0.298 -3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.370 -0.506 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.177 -0.906 -4.274 1.00 0.00 H new ATOM 844 N MET A 56 -2.786 2.044 -6.175 1.00 0.00 N ATOM 845 CA MET A 56 -3.005 1.941 -7.614 1.00 0.00 C ATOM 846 C MET A 56 -1.669 1.798 -8.349 1.00 0.00 C ATOM 847 O MET A 56 -0.626 2.187 -7.825 1.00 0.00 O ATOM 848 CB MET A 56 -3.733 3.183 -8.136 1.00 0.00 C ATOM 849 CG MET A 56 -5.089 3.311 -7.441 1.00 0.00 C ATOM 850 SD MET A 56 -6.218 2.051 -8.085 1.00 0.00 S ATOM 851 CE MET A 56 -7.225 3.149 -9.110 1.00 0.00 C ATOM 0 H MET A 56 -2.124 2.768 -5.894 1.00 0.00 H new ATOM 0 HA MET A 56 -3.617 1.059 -7.799 1.00 0.00 H new ATOM 0 HB2 MET A 56 -3.133 4.074 -7.951 1.00 0.00 H new ATOM 0 HB3 MET A 56 -3.871 3.110 -9.215 1.00 0.00 H new ATOM 0 HG2 MET A 56 -4.970 3.192 -6.364 1.00 0.00 H new ATOM 0 HG3 MET A 56 -5.503 4.305 -7.608 1.00 0.00 H new ATOM 0 HE1 MET A 56 -8.001 2.570 -9.611 1.00 0.00 H new ATOM 0 HE2 MET A 56 -7.689 3.910 -8.482 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.593 3.631 -9.856 1.00 0.00 H new ATOM 861 N PRO A 57 -1.677 1.234 -9.569 1.00 0.00 N ATOM 862 CA PRO A 57 -0.439 1.050 -10.348 1.00 0.00 C ATOM 863 C PRO A 57 0.008 2.320 -11.075 1.00 0.00 C ATOM 864 O PRO A 57 1.173 2.457 -11.449 1.00 0.00 O ATOM 865 CB PRO A 57 -0.839 -0.030 -11.346 1.00 0.00 C ATOM 866 CG PRO A 57 -2.356 0.031 -11.486 1.00 0.00 C ATOM 867 CD PRO A 57 -2.902 0.749 -10.248 1.00 0.00 C ATOM 0 HA PRO A 57 0.411 0.792 -9.717 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.356 0.137 -12.309 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.523 -1.013 -10.997 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -2.636 0.565 -12.394 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -2.775 -0.972 -11.564 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.564 1.571 -10.519 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.475 0.075 -9.611 1.00 0.00 H new ATOM 875 N ASP A 58 -0.929 3.243 -11.278 1.00 0.00 N ATOM 876 CA ASP A 58 -0.614 4.491 -11.968 1.00 0.00 C ATOM 877 C ASP A 58 0.078 5.474 -11.025 1.00 0.00 C ATOM 878 O ASP A 58 1.061 6.118 -11.393 1.00 0.00 O ATOM 879 CB ASP A 58 -1.886 5.139 -12.520 1.00 0.00 C ATOM 880 CG ASP A 58 -2.908 5.299 -11.399 1.00 0.00 C ATOM 881 OD1 ASP A 58 -2.880 6.326 -10.741 1.00 0.00 O ATOM 882 OD2 ASP A 58 -3.703 4.392 -11.216 1.00 0.00 O ATOM 0 H ASP A 58 -1.900 3.153 -10.979 1.00 0.00 H new ATOM 0 HA ASP A 58 0.058 4.251 -12.792 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.652 6.111 -12.954 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.301 4.525 -13.319 1.00 0.00 H new ATOM 887 N MET A 59 -0.450 5.590 -9.810 1.00 0.00 N ATOM 888 CA MET A 59 0.120 6.504 -8.830 1.00 0.00 C ATOM 889 C MET A 59 1.500 6.028 -8.378 1.00 0.00 C ATOM 890 O MET A 59 2.372 6.834 -8.052 1.00 0.00 O ATOM 891 CB MET A 59 -0.807 6.624 -7.616 1.00 0.00 C ATOM 892 CG MET A 59 -0.987 5.263 -6.939 1.00 0.00 C ATOM 893 SD MET A 59 -2.338 5.372 -5.740 1.00 0.00 S ATOM 894 CE MET A 59 -1.322 5.725 -4.287 1.00 0.00 C ATOM 0 H MET A 59 -1.263 5.068 -9.484 1.00 0.00 H new ATOM 0 HA MET A 59 0.226 7.481 -9.301 1.00 0.00 H new ATOM 0 HB2 MET A 59 -0.393 7.338 -6.904 1.00 0.00 H new ATOM 0 HB3 MET A 59 -1.777 7.012 -7.929 1.00 0.00 H new ATOM 0 HG2 MET A 59 -1.206 4.498 -7.684 1.00 0.00 H new ATOM 0 HG3 MET A 59 -0.064 4.966 -6.440 1.00 0.00 H new ATOM 0 HE1 MET A 59 -1.947 5.710 -3.394 1.00 0.00 H new ATOM 0 HE2 MET A 59 -0.541 4.970 -4.197 1.00 0.00 H new ATOM 0 HE3 MET A 59 -0.864 6.709 -4.393 1.00 0.00 H new ATOM 904 N VAL A 60 1.692 4.713 -8.365 1.00 0.00 N ATOM 905 CA VAL A 60 2.974 4.148 -7.953 1.00 0.00 C ATOM 906 C VAL A 60 3.979 4.229 -9.099 1.00 0.00 C ATOM 907 O VAL A 60 3.844 3.543 -10.112 1.00 0.00 O ATOM 908 CB VAL A 60 2.810 2.684 -7.529 1.00 0.00 C ATOM 909 CG1 VAL A 60 4.129 2.164 -6.953 1.00 0.00 C ATOM 910 CG2 VAL A 60 1.720 2.578 -6.460 1.00 0.00 C ATOM 0 H VAL A 60 0.987 4.025 -8.631 1.00 0.00 H new ATOM 0 HA VAL A 60 3.340 4.726 -7.104 1.00 0.00 H new ATOM 0 HB VAL A 60 2.530 2.089 -8.399 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.010 1.123 -6.652 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.910 2.236 -7.710 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.408 2.762 -6.086 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.605 1.536 -6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.001 3.176 -5.593 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.777 2.945 -6.864 1.00 0.00 H new ATOM 920 N LYS A 61 4.989 5.077 -8.924 1.00 0.00 N ATOM 921 CA LYS A 61 6.015 5.247 -9.949 1.00 0.00 C ATOM 922 C LYS A 61 6.914 4.016 -10.010 1.00 0.00 C ATOM 923 O LYS A 61 7.547 3.641 -9.022 1.00 0.00 O ATOM 924 CB LYS A 61 6.875 6.475 -9.646 1.00 0.00 C ATOM 925 CG LYS A 61 6.111 7.742 -10.036 1.00 0.00 C ATOM 926 CD LYS A 61 7.103 8.816 -10.488 1.00 0.00 C ATOM 927 CE LYS A 61 6.559 10.200 -10.126 1.00 0.00 C ATOM 928 NZ LYS A 61 7.674 11.188 -10.127 1.00 0.00 N ATOM 0 H LYS A 61 5.119 5.652 -8.091 1.00 0.00 H new ATOM 0 HA LYS A 61 5.514 5.381 -10.908 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.128 6.502 -8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.814 6.420 -10.197 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.406 7.522 -10.838 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.528 8.103 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 61 8.070 8.657 -10.010 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.264 8.747 -11.564 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.793 10.500 -10.841 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.085 10.171 -9.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.305 12.129 -9.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.390 10.904 -9.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.107 11.222 -11.072 1.00 0.00 H new ATOM 942 N GLY A 62 6.964 3.392 -11.184 1.00 0.00 N ATOM 943 CA GLY A 62 7.789 2.201 -11.367 1.00 0.00 C ATOM 944 C GLY A 62 6.919 0.959 -11.530 1.00 0.00 C ATOM 945 O GLY A 62 7.285 0.014 -12.228 1.00 0.00 O ATOM 0 H GLY A 62 6.450 3.687 -12.014 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.423 2.324 -12.245 1.00 0.00 H new ATOM 0 HA3 GLY A 62 8.451 2.077 -10.510 1.00 0.00 H new ATOM 949 N TYR A 63 5.761 0.973 -10.874 1.00 0.00 N ATOM 950 CA TYR A 63 4.842 -0.158 -10.950 1.00 0.00 C ATOM 951 C TYR A 63 3.951 -0.038 -12.183 1.00 0.00 C ATOM 952 O TYR A 63 3.086 0.835 -12.258 1.00 0.00 O ATOM 953 CB TYR A 63 3.960 -0.216 -9.701 1.00 0.00 C ATOM 954 CG TYR A 63 3.182 -1.509 -9.691 1.00 0.00 C ATOM 955 CD1 TYR A 63 1.911 -1.575 -10.321 1.00 0.00 C ATOM 956 CD2 TYR A 63 3.718 -2.657 -9.050 1.00 0.00 C ATOM 957 CE1 TYR A 63 1.177 -2.790 -10.313 1.00 0.00 C ATOM 958 CE2 TYR A 63 2.983 -3.874 -9.042 1.00 0.00 C ATOM 959 CZ TYR A 63 1.712 -3.939 -9.673 1.00 0.00 C ATOM 960 OH TYR A 63 0.997 -5.121 -9.664 1.00 0.00 O ATOM 0 H TYR A 63 5.440 1.746 -10.291 1.00 0.00 H new ATOM 0 HA TYR A 63 5.435 -1.070 -11.017 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.576 -0.143 -8.805 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.276 0.632 -9.687 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.503 -0.701 -10.806 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.684 -2.606 -8.569 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.211 -2.840 -10.794 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.391 -4.748 -8.557 1.00 0.00 H new ATOM 0 HH TYR A 63 1.584 -5.861 -9.925 1.00 0.00 H new ATOM 970 N ALA A 64 4.173 -0.926 -13.148 1.00 0.00 N ATOM 971 CA ALA A 64 3.385 -0.913 -14.377 1.00 0.00 C ATOM 972 C ALA A 64 2.357 -2.040 -14.361 1.00 0.00 C ATOM 973 O ALA A 64 1.153 -1.800 -14.269 1.00 0.00 O ATOM 974 CB ALA A 64 4.292 -1.082 -15.597 1.00 0.00 C ATOM 0 H ALA A 64 4.884 -1.656 -13.105 1.00 0.00 H new ATOM 0 HA ALA A 64 2.872 0.047 -14.438 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.688 -1.070 -16.504 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.013 -0.265 -15.630 1.00 0.00 H new ATOM 0 HB3 ALA A 64 4.823 -2.032 -15.527 1.00 0.00 H new ATOM 980 N ALA A 65 2.847 -3.273 -14.451 1.00 0.00 N ATOM 981 CA ALA A 65 1.963 -4.436 -14.446 1.00 0.00 C ATOM 982 C ALA A 65 2.067 -5.177 -13.117 1.00 0.00 C ATOM 983 O ALA A 65 3.120 -5.112 -12.506 1.00 0.00 O ATOM 984 CB ALA A 65 2.331 -5.394 -15.581 1.00 0.00 C ATOM 0 H ALA A 65 3.840 -3.492 -14.528 1.00 0.00 H new ATOM 0 HA ALA A 65 0.941 -4.083 -14.587 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.662 -6.255 -15.562 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.234 -4.880 -16.537 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.360 -5.731 -15.453 1.00 0.00 H new TER 990 ALA A 65