USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -0.804! K(o=0.28!,f=-0.51) USER MOD Set 1.2: A 30 THR OG1 : rot -80:sc= 1.08 USER MOD Single : A 1 THR N :NH3+ 151:sc= 0.0335 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0216 USER MOD Single : A 2 THR OG1 : rot 100:sc= -0.662 USER MOD Single : A 6 SER OG : rot 180:sc= 0.123 USER MOD Single : A 11 SER OG : rot 59:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.698 X(o=-0.7,f=-0.78) USER MOD Single : A 21 THR OG1 : rot 97:sc= 1.3 USER MOD Single : A 28 THR OG1 : rot 63:sc= 1.27 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.286 F(o=-3.1!,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.813 -1.107 7.871 1.00 0.00 N ATOM 2 CA THR A 1 -1.492 -2.442 7.327 1.00 0.00 C ATOM 3 C THR A 1 -1.880 -2.519 5.855 1.00 0.00 C ATOM 4 O THR A 1 -3.058 -2.619 5.517 1.00 0.00 O ATOM 5 CB THR A 1 -2.219 -3.542 8.122 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.928 -3.394 9.522 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.798 -4.929 7.652 1.00 0.00 C ATOM 0 H1 THR A 1 -2.020 -1.187 8.887 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.002 -0.471 7.732 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.644 -0.722 7.378 1.00 0.00 H new ATOM 0 HA THR A 1 -0.417 -2.600 7.419 1.00 0.00 H new ATOM 0 HB THR A 1 -3.291 -3.437 7.954 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.392 -4.093 10.028 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.327 -5.686 8.231 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.041 -5.045 6.596 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.724 -5.050 7.792 1.00 0.00 H new ATOM 17 N THR A 2 -0.888 -2.462 4.982 1.00 0.00 N ATOM 18 CA THR A 2 -1.146 -2.401 3.559 1.00 0.00 C ATOM 19 C THR A 2 -0.390 -3.491 2.814 1.00 0.00 C ATOM 20 O THR A 2 0.763 -3.793 3.126 1.00 0.00 O ATOM 21 CB THR A 2 -0.751 -1.027 2.996 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.312 0.005 3.820 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.240 -0.858 1.565 1.00 0.00 C ATOM 0 H THR A 2 0.100 -2.457 5.236 1.00 0.00 H new ATOM 0 HA THR A 2 -2.215 -2.557 3.413 1.00 0.00 H new ATOM 0 HB THR A 2 0.337 -0.955 2.996 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.625 0.346 4.430 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.946 0.124 1.193 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.799 -1.631 0.936 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.326 -0.945 1.539 1.00 0.00 H new ATOM 31 N CYS A 3 -1.053 -4.076 1.836 1.00 0.00 N ATOM 32 CA CYS A 3 -0.470 -5.129 1.032 1.00 0.00 C ATOM 33 C CYS A 3 -0.254 -4.639 -0.394 1.00 0.00 C ATOM 34 O CYS A 3 -1.183 -4.635 -1.200 1.00 0.00 O ATOM 35 CB CYS A 3 -1.392 -6.346 1.041 1.00 0.00 C ATOM 36 SG CYS A 3 -1.826 -6.912 2.716 1.00 0.00 S ATOM 0 H CYS A 3 -2.010 -3.834 1.577 1.00 0.00 H new ATOM 0 HA CYS A 3 0.496 -5.411 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.306 -6.104 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.909 -7.162 0.503 1.00 0.00 H new ATOM 41 N CYS A 4 0.962 -4.194 -0.688 1.00 0.00 N ATOM 42 CA CYS A 4 1.292 -3.684 -2.011 1.00 0.00 C ATOM 43 C CYS A 4 2.154 -4.710 -2.749 1.00 0.00 C ATOM 44 O CYS A 4 3.184 -5.147 -2.236 1.00 0.00 O ATOM 45 CB CYS A 4 2.007 -2.334 -1.886 1.00 0.00 C ATOM 46 SG CYS A 4 1.335 -1.007 -2.953 1.00 0.00 S ATOM 0 H CYS A 4 1.737 -4.177 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 4 0.381 -3.525 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.956 -2.007 -0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.061 -2.474 -2.125 1.00 0.00 H new ATOM 51 N PRO A 5 1.739 -5.111 -3.961 1.00 0.00 N ATOM 52 CA PRO A 5 2.314 -6.262 -4.664 1.00 0.00 C ATOM 53 C PRO A 5 3.532 -5.941 -5.531 1.00 0.00 C ATOM 54 O PRO A 5 3.760 -6.604 -6.543 1.00 0.00 O ATOM 55 CB PRO A 5 1.147 -6.697 -5.544 1.00 0.00 C ATOM 56 CG PRO A 5 0.451 -5.428 -5.904 1.00 0.00 C ATOM 57 CD PRO A 5 0.659 -4.480 -4.749 1.00 0.00 C ATOM 0 HA PRO A 5 2.693 -7.008 -3.966 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.496 -7.223 -6.433 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.481 -7.377 -5.012 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.857 -5.011 -6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.611 -5.604 -6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.945 -3.486 -5.094 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.250 -4.363 -4.159 1.00 0.00 H new ATOM 65 N SER A 6 4.332 -4.960 -5.137 1.00 0.00 N ATOM 66 CA SER A 6 5.498 -4.595 -5.919 1.00 0.00 C ATOM 67 C SER A 6 6.446 -3.751 -5.097 1.00 0.00 C ATOM 68 O SER A 6 6.010 -2.915 -4.306 1.00 0.00 O ATOM 69 CB SER A 6 5.086 -3.824 -7.175 1.00 0.00 C ATOM 70 OG SER A 6 6.217 -3.270 -7.830 1.00 0.00 O ATOM 0 H SER A 6 4.195 -4.410 -4.289 1.00 0.00 H new ATOM 0 HA SER A 6 6.004 -5.514 -6.216 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.557 -4.490 -7.857 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.392 -3.028 -6.905 1.00 0.00 H new ATOM 0 HG SER A 6 5.926 -2.784 -8.630 1.00 0.00 H new ATOM 76 N ILE A 7 7.739 -3.961 -5.309 1.00 0.00 N ATOM 77 CA ILE A 7 8.770 -3.165 -4.659 1.00 0.00 C ATOM 78 C ILE A 7 8.599 -1.711 -5.066 1.00 0.00 C ATOM 79 O ILE A 7 8.783 -0.798 -4.265 1.00 0.00 O ATOM 80 CB ILE A 7 10.202 -3.611 -5.050 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.377 -5.128 -4.927 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.235 -2.896 -4.191 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.962 -5.901 -6.162 1.00 0.00 C ATOM 0 H ILE A 7 8.100 -4.683 -5.932 1.00 0.00 H new ATOM 0 HA ILE A 7 8.655 -3.301 -3.584 1.00 0.00 H new ATOM 0 HB ILE A 7 10.354 -3.340 -6.095 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.423 -5.346 -4.710 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.794 -5.482 -4.077 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.235 -3.221 -4.479 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.147 -1.819 -4.337 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.064 -3.135 -3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.117 -6.967 -5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.908 -5.716 -6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.562 -5.577 -7.013 1.00 0.00 H new ATOM 95 N VAL A 8 8.201 -1.518 -6.314 1.00 0.00 N ATOM 96 CA VAL A 8 8.025 -0.185 -6.865 1.00 0.00 C ATOM 97 C VAL A 8 6.767 0.443 -6.290 1.00 0.00 C ATOM 98 O VAL A 8 6.800 1.541 -5.735 1.00 0.00 O ATOM 99 CB VAL A 8 7.912 -0.212 -8.406 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.856 1.201 -8.969 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.066 -0.989 -9.018 1.00 0.00 C ATOM 0 H VAL A 8 7.993 -2.273 -6.967 1.00 0.00 H new ATOM 0 HA VAL A 8 8.903 0.402 -6.595 1.00 0.00 H new ATOM 0 HB VAL A 8 6.983 -0.719 -8.668 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.777 1.157 -10.055 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.988 1.721 -8.563 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.763 1.739 -8.693 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.966 -0.995 -10.103 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.009 -0.516 -8.743 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.052 -2.014 -8.647 1.00 0.00 H new ATOM 111 N ALA A 9 5.670 -0.292 -6.404 1.00 0.00 N ATOM 112 CA ALA A 9 4.366 0.165 -5.947 1.00 0.00 C ATOM 113 C ALA A 9 4.386 0.527 -4.467 1.00 0.00 C ATOM 114 O ALA A 9 3.929 1.598 -4.077 1.00 0.00 O ATOM 115 CB ALA A 9 3.318 -0.905 -6.215 1.00 0.00 C ATOM 0 H ALA A 9 5.660 -1.225 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 9 4.111 1.067 -6.504 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.345 -0.556 -5.870 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.272 -1.109 -7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.585 -1.818 -5.682 1.00 0.00 H new ATOM 121 N ARG A 10 4.945 -0.359 -3.652 1.00 0.00 N ATOM 122 CA ARG A 10 4.960 -0.158 -2.209 1.00 0.00 C ATOM 123 C ARG A 10 5.826 1.038 -1.827 1.00 0.00 C ATOM 124 O ARG A 10 5.636 1.639 -0.769 1.00 0.00 O ATOM 125 CB ARG A 10 5.464 -1.412 -1.496 1.00 0.00 C ATOM 126 CG ARG A 10 6.938 -1.705 -1.719 1.00 0.00 C ATOM 127 CD ARG A 10 7.591 -2.234 -0.458 1.00 0.00 C ATOM 128 NE ARG A 10 6.857 -3.359 0.116 1.00 0.00 N ATOM 129 CZ ARG A 10 6.426 -3.394 1.375 1.00 0.00 C ATOM 130 NH1 ARG A 10 6.545 -2.323 2.149 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.846 -4.488 1.855 1.00 0.00 N ATOM 0 H ARG A 10 5.392 -1.221 -3.964 1.00 0.00 H new ATOM 0 HA ARG A 10 3.936 0.043 -1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.284 -1.305 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.880 -2.268 -1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.049 -2.434 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.447 -0.797 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.611 -2.545 -0.683 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.657 -1.433 0.278 1.00 0.00 H new ATOM 0 HE ARG A 10 6.664 -4.163 -0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.967 -1.471 1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.214 -2.351 3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.729 -5.307 1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.518 -4.509 2.820 1.00 0.00 H new ATOM 145 N SER A 11 6.779 1.373 -2.689 1.00 0.00 N ATOM 146 CA SER A 11 7.655 2.509 -2.448 1.00 0.00 C ATOM 147 C SER A 11 6.893 3.819 -2.596 1.00 0.00 C ATOM 148 O SER A 11 6.859 4.621 -1.667 1.00 0.00 O ATOM 149 CB SER A 11 8.863 2.485 -3.389 1.00 0.00 C ATOM 150 OG SER A 11 9.678 1.349 -3.145 1.00 0.00 O ATOM 0 H SER A 11 6.963 0.874 -3.559 1.00 0.00 H new ATOM 0 HA SER A 11 8.021 2.435 -1.424 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.521 2.476 -4.424 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.450 3.393 -3.255 1.00 0.00 H new ATOM 0 HG SER A 11 9.149 0.534 -3.270 1.00 0.00 H new ATOM 156 N ASN A 12 6.250 4.032 -3.744 1.00 0.00 N ATOM 157 CA ASN A 12 5.510 5.280 -3.949 1.00 0.00 C ATOM 158 C ASN A 12 4.308 5.338 -3.022 1.00 0.00 C ATOM 159 O ASN A 12 3.808 6.418 -2.703 1.00 0.00 O ATOM 160 CB ASN A 12 5.079 5.475 -5.409 1.00 0.00 C ATOM 161 CG ASN A 12 4.169 4.385 -5.942 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.950 4.425 -5.763 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.755 3.428 -6.640 1.00 0.00 N ATOM 0 H ASN A 12 6.224 3.378 -4.527 1.00 0.00 H new ATOM 0 HA ASN A 12 6.187 6.100 -3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.569 6.434 -5.500 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.970 5.527 -6.035 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.195 2.684 -7.055 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.768 3.434 -6.763 1.00 0.00 H new ATOM 170 N PHE A 13 3.863 4.170 -2.589 1.00 0.00 N ATOM 171 CA PHE A 13 2.820 4.074 -1.580 1.00 0.00 C ATOM 172 C PHE A 13 3.261 4.732 -0.271 1.00 0.00 C ATOM 173 O PHE A 13 2.638 5.690 0.192 1.00 0.00 O ATOM 174 CB PHE A 13 2.447 2.609 -1.322 1.00 0.00 C ATOM 175 CG PHE A 13 1.639 2.423 -0.071 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.322 2.834 -0.025 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.208 1.869 1.067 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.421 2.694 1.129 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.473 1.731 2.225 1.00 0.00 C ATOM 180 CZ PHE A 13 0.156 2.145 2.255 1.00 0.00 C ATOM 0 H PHE A 13 4.210 3.270 -2.922 1.00 0.00 H new ATOM 0 HA PHE A 13 1.945 4.601 -1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.882 2.228 -2.173 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.358 2.014 -1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.132 3.270 -0.903 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.237 1.543 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.452 3.014 1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.926 1.300 3.106 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.423 2.039 3.161 1.00 0.00 H new ATOM 190 N ASN A 14 4.338 4.223 0.324 1.00 0.00 N ATOM 191 CA ASN A 14 4.777 4.715 1.630 1.00 0.00 C ATOM 192 C ASN A 14 5.316 6.139 1.519 1.00 0.00 C ATOM 193 O ASN A 14 5.161 6.941 2.440 1.00 0.00 O ATOM 194 CB ASN A 14 5.827 3.788 2.266 1.00 0.00 C ATOM 195 CG ASN A 14 7.218 3.931 1.676 1.00 0.00 C ATOM 196 OD1 ASN A 14 7.583 3.237 0.731 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.011 4.821 2.245 1.00 0.00 N ATOM 0 H ASN A 14 4.916 3.481 -0.070 1.00 0.00 H new ATOM 0 HA ASN A 14 3.905 4.722 2.284 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.875 3.991 3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.500 2.754 2.152 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.963 4.950 1.901 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.672 5.379 3.028 1.00 0.00 H new ATOM 204 N VAL A 15 5.927 6.454 0.382 1.00 0.00 N ATOM 205 CA VAL A 15 6.427 7.801 0.130 1.00 0.00 C ATOM 206 C VAL A 15 5.265 8.787 0.009 1.00 0.00 C ATOM 207 O VAL A 15 5.418 9.978 0.281 1.00 0.00 O ATOM 208 CB VAL A 15 7.309 7.853 -1.147 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.700 9.283 -1.500 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.561 7.010 -0.960 1.00 0.00 C ATOM 0 H VAL A 15 6.088 5.795 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 15 7.049 8.086 0.978 1.00 0.00 H new ATOM 0 HB VAL A 15 6.719 7.449 -1.970 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.317 9.280 -2.399 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.801 9.873 -1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.263 9.720 -0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.169 7.056 -1.863 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.135 7.393 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.277 5.976 -0.766 1.00 0.00 H new ATOM 220 N CYS A 16 4.090 8.282 -0.356 1.00 0.00 N ATOM 221 CA CYS A 16 2.913 9.120 -0.490 1.00 0.00 C ATOM 222 C CYS A 16 2.400 9.540 0.885 1.00 0.00 C ATOM 223 O CYS A 16 1.916 10.651 1.062 1.00 0.00 O ATOM 224 CB CYS A 16 1.833 8.372 -1.277 1.00 0.00 C ATOM 225 SG CYS A 16 0.136 8.967 -0.993 1.00 0.00 S ATOM 0 H CYS A 16 3.932 7.296 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 16 3.176 10.025 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.058 8.450 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.881 7.314 -1.018 1.00 0.00 H new ATOM 230 N ARG A 17 2.551 8.659 1.863 1.00 0.00 N ATOM 231 CA ARG A 17 2.063 8.908 3.213 1.00 0.00 C ATOM 232 C ARG A 17 2.926 9.947 3.935 1.00 0.00 C ATOM 233 O ARG A 17 2.439 10.673 4.805 1.00 0.00 O ATOM 234 CB ARG A 17 2.039 7.598 4.002 1.00 0.00 C ATOM 235 CG ARG A 17 1.555 7.758 5.431 1.00 0.00 C ATOM 236 CD ARG A 17 1.438 6.422 6.142 1.00 0.00 C ATOM 237 NE ARG A 17 1.049 6.597 7.537 1.00 0.00 N ATOM 238 CZ ARG A 17 0.724 5.601 8.358 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.685 4.355 7.916 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.422 5.858 9.624 1.00 0.00 N ATOM 0 H ARG A 17 3.012 7.757 1.745 1.00 0.00 H new ATOM 0 HA ARG A 17 1.051 9.308 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.395 6.885 3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.042 7.172 4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.244 8.401 5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.585 8.256 5.432 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.703 5.799 5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.391 5.896 6.091 1.00 0.00 H new ATOM 0 HE ARG A 17 1.024 7.547 7.908 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.905 4.153 6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.435 3.596 8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.439 6.818 9.968 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.173 5.095 10.254 1.00 0.00 H new ATOM 254 N LEU A 18 4.194 10.027 3.544 1.00 0.00 N ATOM 255 CA LEU A 18 5.165 10.882 4.185 1.00 0.00 C ATOM 256 C LEU A 18 4.733 12.359 4.263 1.00 0.00 C ATOM 257 O LEU A 18 4.751 12.937 5.348 1.00 0.00 O ATOM 258 CB LEU A 18 6.483 10.738 3.436 1.00 0.00 C ATOM 259 CG LEU A 18 7.181 9.387 3.596 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.442 9.330 2.747 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.512 9.129 5.060 1.00 0.00 C ATOM 0 H LEU A 18 4.572 9.490 2.763 1.00 0.00 H new ATOM 0 HA LEU A 18 5.267 10.563 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.300 10.911 2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.162 11.521 3.774 1.00 0.00 H new ATOM 0 HG LEU A 18 6.501 8.607 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.923 8.361 2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.181 9.470 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.126 10.119 3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.008 8.163 5.156 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.172 9.915 5.428 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.593 9.124 5.646 1.00 0.00 H new ATOM 273 N PRO A 19 4.332 13.002 3.139 1.00 0.00 N ATOM 274 CA PRO A 19 3.956 14.423 3.145 1.00 0.00 C ATOM 275 C PRO A 19 2.574 14.692 3.748 1.00 0.00 C ATOM 276 O PRO A 19 1.996 15.761 3.537 1.00 0.00 O ATOM 277 CB PRO A 19 3.971 14.792 1.663 1.00 0.00 C ATOM 278 CG PRO A 19 3.628 13.527 0.965 1.00 0.00 C ATOM 279 CD PRO A 19 4.241 12.425 1.783 1.00 0.00 C ATOM 0 HA PRO A 19 4.635 15.009 3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.248 15.577 1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.949 15.163 1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.548 13.403 0.890 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.021 13.523 -0.052 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.623 11.527 1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.222 12.142 1.402 1.00 0.00 H new ATOM 287 N GLY A 20 2.048 13.729 4.493 1.00 0.00 N ATOM 288 CA GLY A 20 0.800 13.945 5.199 1.00 0.00 C ATOM 289 C GLY A 20 -0.405 13.370 4.484 1.00 0.00 C ATOM 290 O GLY A 20 -1.518 13.874 4.634 1.00 0.00 O ATOM 0 H GLY A 20 2.461 12.805 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.871 13.499 6.191 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.652 15.016 5.340 1.00 0.00 H new ATOM 294 N THR A 21 -0.196 12.316 3.714 1.00 0.00 N ATOM 295 CA THR A 21 -1.277 11.656 3.034 1.00 0.00 C ATOM 296 C THR A 21 -1.610 10.376 3.771 1.00 0.00 C ATOM 297 O THR A 21 -0.722 9.671 4.249 1.00 0.00 O ATOM 298 CB THR A 21 -0.907 11.300 1.589 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.047 12.312 1.043 1.00 0.00 O ATOM 300 CG2 THR A 21 -2.146 11.177 0.714 1.00 0.00 C ATOM 0 H THR A 21 0.722 11.903 3.549 1.00 0.00 H new ATOM 0 HA THR A 21 -2.128 12.337 3.015 1.00 0.00 H new ATOM 0 HB THR A 21 -0.394 10.338 1.604 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.887 12.024 1.119 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.849 10.924 -0.304 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.794 10.394 1.108 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.684 12.125 0.710 1.00 0.00 H new ATOM 308 N PRO A 22 -2.889 10.091 3.901 1.00 0.00 N ATOM 309 CA PRO A 22 -3.359 8.843 4.459 1.00 0.00 C ATOM 310 C PRO A 22 -2.994 7.683 3.551 1.00 0.00 C ATOM 311 O PRO A 22 -3.231 7.737 2.340 1.00 0.00 O ATOM 312 CB PRO A 22 -4.880 9.020 4.531 1.00 0.00 C ATOM 313 CG PRO A 22 -5.196 10.119 3.573 1.00 0.00 C ATOM 314 CD PRO A 22 -3.969 10.984 3.506 1.00 0.00 C ATOM 0 HA PRO A 22 -2.917 8.621 5.430 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.396 8.100 4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.199 9.276 5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.444 9.719 2.590 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.059 10.693 3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.813 11.380 2.502 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.046 11.839 4.177 1.00 0.00 H new ATOM 322 N GLU A 23 -2.378 6.664 4.132 1.00 0.00 N ATOM 323 CA GLU A 23 -2.091 5.414 3.427 1.00 0.00 C ATOM 324 C GLU A 23 -3.316 4.935 2.646 1.00 0.00 C ATOM 325 O GLU A 23 -3.181 4.306 1.598 1.00 0.00 O ATOM 326 CB GLU A 23 -1.637 4.319 4.406 1.00 0.00 C ATOM 327 CG GLU A 23 -2.631 4.034 5.525 1.00 0.00 C ATOM 328 CD GLU A 23 -2.286 2.784 6.313 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.133 2.663 6.774 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.164 1.909 6.464 1.00 0.00 O ATOM 0 H GLU A 23 -2.062 6.676 5.102 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.281 5.612 2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.460 3.399 3.849 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.684 4.613 4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.664 4.888 6.202 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.629 3.926 5.100 1.00 0.00 H new ATOM 337 N ALA A 24 -4.506 5.249 3.161 1.00 0.00 N ATOM 338 CA ALA A 24 -5.751 4.967 2.459 1.00 0.00 C ATOM 339 C ALA A 24 -5.716 5.542 1.049 1.00 0.00 C ATOM 340 O ALA A 24 -5.922 4.821 0.073 1.00 0.00 O ATOM 341 CB ALA A 24 -6.934 5.532 3.230 1.00 0.00 C ATOM 0 H ALA A 24 -4.630 5.701 4.067 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.865 3.885 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.857 5.313 2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.974 5.077 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.820 6.611 3.331 1.00 0.00 H new ATOM 347 N LEU A 25 -5.432 6.839 0.944 1.00 0.00 N ATOM 348 CA LEU A 25 -5.362 7.504 -0.334 1.00 0.00 C ATOM 349 C LEU A 25 -4.272 6.887 -1.209 1.00 0.00 C ATOM 350 O LEU A 25 -4.470 6.668 -2.402 1.00 0.00 O ATOM 351 CB LEU A 25 -5.084 8.977 -0.073 1.00 0.00 C ATOM 352 CG LEU A 25 -5.550 9.954 -1.140 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.594 9.983 -2.324 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.959 9.616 -1.602 1.00 0.00 C ATOM 0 H LEU A 25 -5.247 7.446 1.743 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.303 7.389 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.556 9.251 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.009 9.103 0.059 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.560 10.948 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.958 10.692 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.604 10.289 -1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.535 8.989 -2.768 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.272 10.328 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.974 8.608 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.642 9.669 -0.754 1.00 0.00 H new ATOM 366 N CYS A 26 -3.135 6.585 -0.599 1.00 0.00 N ATOM 367 CA CYS A 26 -1.990 6.068 -1.338 1.00 0.00 C ATOM 368 C CYS A 26 -2.260 4.653 -1.870 1.00 0.00 C ATOM 369 O CYS A 26 -1.912 4.341 -3.005 1.00 0.00 O ATOM 370 CB CYS A 26 -0.735 6.119 -0.457 1.00 0.00 C ATOM 371 SG CYS A 26 -0.551 7.698 0.433 1.00 0.00 S ATOM 0 H CYS A 26 -2.980 6.688 0.404 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.820 6.701 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.772 5.304 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.145 5.954 -1.079 1.00 0.00 H new ATOM 376 N ALA A 27 -2.920 3.813 -1.072 1.00 0.00 N ATOM 377 CA ALA A 27 -3.311 2.467 -1.514 1.00 0.00 C ATOM 378 C ALA A 27 -4.294 2.548 -2.666 1.00 0.00 C ATOM 379 O ALA A 27 -4.301 1.716 -3.570 1.00 0.00 O ATOM 380 CB ALA A 27 -3.915 1.685 -0.357 1.00 0.00 C ATOM 0 H ALA A 27 -3.197 4.037 -0.116 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.418 1.945 -1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.200 0.690 -0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.182 1.597 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.797 2.207 0.014 1.00 0.00 H new ATOM 386 N THR A 28 -5.083 3.590 -2.634 1.00 0.00 N ATOM 387 CA THR A 28 -6.115 3.830 -3.636 1.00 0.00 C ATOM 388 C THR A 28 -5.497 4.353 -4.934 1.00 0.00 C ATOM 389 O THR A 28 -6.068 4.213 -6.018 1.00 0.00 O ATOM 390 CB THR A 28 -7.149 4.846 -3.108 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.669 4.397 -1.846 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.302 5.032 -4.084 1.00 0.00 C ATOM 0 H THR A 28 -5.035 4.307 -1.911 1.00 0.00 H new ATOM 0 HA THR A 28 -6.615 2.883 -3.841 1.00 0.00 H new ATOM 0 HB THR A 28 -6.642 5.804 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.945 4.365 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.010 5.755 -3.678 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.917 5.397 -5.036 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.806 4.078 -4.238 1.00 0.00 H new ATOM 400 N TYR A 29 -4.306 4.913 -4.813 1.00 0.00 N ATOM 401 CA TYR A 29 -3.621 5.532 -5.932 1.00 0.00 C ATOM 402 C TYR A 29 -2.676 4.525 -6.553 1.00 0.00 C ATOM 403 O TYR A 29 -2.714 4.260 -7.753 1.00 0.00 O ATOM 404 CB TYR A 29 -2.857 6.767 -5.435 1.00 0.00 C ATOM 405 CG TYR A 29 -1.802 7.283 -6.386 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.151 7.921 -7.567 1.00 0.00 C ATOM 407 CD2 TYR A 29 -0.451 7.132 -6.097 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.185 8.393 -8.436 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.520 7.602 -6.957 1.00 0.00 C ATOM 410 CZ TYR A 29 0.149 8.231 -8.126 1.00 0.00 C ATOM 411 OH TYR A 29 1.115 8.705 -8.987 1.00 0.00 O ATOM 0 H TYR A 29 -3.787 4.951 -3.936 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.339 5.849 -6.689 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.573 7.566 -5.240 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.382 6.525 -4.484 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.195 8.051 -7.812 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.156 6.638 -5.183 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.473 8.886 -9.353 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.565 7.478 -6.716 1.00 0.00 H new ATOM 0 HH TYR A 29 2.003 8.511 -8.621 1.00 0.00 H new ATOM 421 N THR A 30 -1.852 3.957 -5.700 1.00 0.00 N ATOM 422 CA THR A 30 -0.915 2.933 -6.083 1.00 0.00 C ATOM 423 C THR A 30 -1.637 1.699 -6.635 1.00 0.00 C ATOM 424 O THR A 30 -1.211 1.108 -7.632 1.00 0.00 O ATOM 425 CB THR A 30 -0.068 2.549 -4.867 1.00 0.00 C ATOM 426 OG1 THR A 30 0.635 3.701 -4.379 1.00 0.00 O ATOM 427 CG2 THR A 30 0.907 1.462 -5.218 1.00 0.00 C ATOM 0 H THR A 30 -1.816 4.199 -4.710 1.00 0.00 H new ATOM 0 HA THR A 30 -0.273 3.322 -6.873 1.00 0.00 H new ATOM 0 HB THR A 30 -0.732 2.175 -4.087 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.426 3.861 -4.935 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.498 1.205 -4.339 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.363 0.581 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.569 1.809 -6.011 1.00 0.00 H new ATOM 435 N GLY A 31 -2.734 1.319 -5.993 1.00 0.00 N ATOM 436 CA GLY A 31 -3.531 0.219 -6.492 1.00 0.00 C ATOM 437 C GLY A 31 -3.621 -0.942 -5.522 1.00 0.00 C ATOM 438 O GLY A 31 -4.398 -1.870 -5.739 1.00 0.00 O ATOM 0 H GLY A 31 -3.084 1.752 -5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.536 0.578 -6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.105 -0.133 -7.431 1.00 0.00 H new ATOM 442 N CYS A 32 -2.839 -0.898 -4.450 1.00 0.00 N ATOM 443 CA CYS A 32 -2.833 -1.990 -3.487 1.00 0.00 C ATOM 444 C CYS A 32 -3.877 -1.782 -2.392 1.00 0.00 C ATOM 445 O CYS A 32 -4.606 -0.790 -2.394 1.00 0.00 O ATOM 446 CB CYS A 32 -1.436 -2.198 -2.905 1.00 0.00 C ATOM 447 SG CYS A 32 -0.577 -0.709 -2.309 1.00 0.00 S ATOM 0 H CYS A 32 -2.208 -0.128 -4.228 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.109 -2.901 -4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.513 -2.903 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.815 -2.668 -3.667 1.00 0.00 H new ATOM 452 N ILE A 33 -3.960 -2.722 -1.457 1.00 0.00 N ATOM 453 CA ILE A 33 -5.076 -2.740 -0.519 1.00 0.00 C ATOM 454 C ILE A 33 -4.633 -2.638 0.933 1.00 0.00 C ATOM 455 O ILE A 33 -3.524 -3.034 1.295 1.00 0.00 O ATOM 456 CB ILE A 33 -5.955 -4.007 -0.671 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.155 -5.289 -0.355 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.553 -4.071 -2.068 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.322 -5.822 -1.503 1.00 0.00 C ATOM 0 H ILE A 33 -3.279 -3.471 -1.329 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.662 -1.857 -0.774 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.768 -3.943 0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.496 -5.089 0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.852 -6.066 -0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.168 -4.966 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.169 -3.188 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.751 -4.104 -2.806 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.798 -6.723 -1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.972 -6.059 -2.345 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.596 -5.068 -1.807 1.00 0.00 H new ATOM 471 N ILE A 34 -5.523 -2.104 1.755 1.00 0.00 N ATOM 472 CA ILE A 34 -5.308 -2.018 3.189 1.00 0.00 C ATOM 473 C ILE A 34 -6.241 -2.980 3.913 1.00 0.00 C ATOM 474 O ILE A 34 -7.441 -3.016 3.641 1.00 0.00 O ATOM 475 CB ILE A 34 -5.552 -0.587 3.707 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.608 0.390 3.012 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.367 -0.515 5.217 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.826 1.828 3.418 1.00 0.00 C ATOM 0 H ILE A 34 -6.415 -1.718 1.445 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.270 -2.286 3.388 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.581 -0.311 3.478 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.579 0.110 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.736 0.302 1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.545 0.505 5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.074 -1.188 5.703 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.350 -0.811 5.473 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.121 2.467 2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.845 2.126 3.170 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.669 1.931 4.492 1.00 0.00 H new ATOM 490 N ILE A 35 -5.684 -3.757 4.828 1.00 0.00 N ATOM 491 CA ILE A 35 -6.456 -4.729 5.589 1.00 0.00 C ATOM 492 C ILE A 35 -6.057 -4.667 7.060 1.00 0.00 C ATOM 493 O ILE A 35 -4.998 -4.142 7.387 1.00 0.00 O ATOM 494 CB ILE A 35 -6.259 -6.168 5.050 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.773 -6.492 4.899 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.982 -6.346 3.723 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.504 -7.877 4.352 1.00 0.00 C ATOM 0 H ILE A 35 -4.692 -3.733 5.064 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.511 -4.476 5.481 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.688 -6.863 5.772 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.315 -5.755 4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.289 -6.394 5.871 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.832 -7.363 3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.048 -6.164 3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.585 -5.639 2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.428 -8.034 4.273 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.931 -8.622 5.023 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.958 -7.973 3.366 1.00 0.00 H new ATOM 509 N PRO A 36 -6.895 -5.192 7.967 1.00 0.00 N ATOM 510 CA PRO A 36 -6.639 -5.123 9.413 1.00 0.00 C ATOM 511 C PRO A 36 -5.563 -6.101 9.893 1.00 0.00 C ATOM 512 O PRO A 36 -5.269 -6.171 11.087 1.00 0.00 O ATOM 513 CB PRO A 36 -7.993 -5.490 10.018 1.00 0.00 C ATOM 514 CG PRO A 36 -8.624 -6.381 9.006 1.00 0.00 C ATOM 515 CD PRO A 36 -8.170 -5.872 7.666 1.00 0.00 C ATOM 0 HA PRO A 36 -6.260 -4.143 9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.876 -5.997 10.975 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.600 -4.603 10.200 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.319 -7.417 9.154 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.711 -6.354 9.086 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.032 -6.686 6.954 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.897 -5.187 7.230 1.00 0.00 H new ATOM 523 N GLY A 37 -4.978 -6.852 8.970 1.00 0.00 N ATOM 524 CA GLY A 37 -3.965 -7.820 9.342 1.00 0.00 C ATOM 525 C GLY A 37 -3.696 -8.821 8.244 1.00 0.00 C ATOM 526 O GLY A 37 -3.321 -8.447 7.135 1.00 0.00 O ATOM 0 H GLY A 37 -5.186 -6.809 7.972 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.040 -7.298 9.589 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.283 -8.348 10.241 1.00 0.00 H new ATOM 530 N ALA A 38 -3.852 -10.093 8.582 1.00 0.00 N ATOM 531 CA ALA A 38 -3.763 -11.207 7.629 1.00 0.00 C ATOM 532 C ALA A 38 -2.334 -11.462 7.147 1.00 0.00 C ATOM 533 O ALA A 38 -2.085 -12.438 6.440 1.00 0.00 O ATOM 534 CB ALA A 38 -4.701 -10.990 6.445 1.00 0.00 C ATOM 0 H ALA A 38 -4.047 -10.392 9.538 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.078 -12.101 8.167 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.616 -11.829 5.755 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.728 -10.918 6.803 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.430 -10.068 5.931 1.00 0.00 H new ATOM 540 N THR A 39 -1.400 -10.595 7.542 1.00 0.00 N ATOM 541 CA THR A 39 0.003 -10.725 7.178 1.00 0.00 C ATOM 542 C THR A 39 0.213 -10.613 5.652 1.00 0.00 C ATOM 543 O THR A 39 1.310 -10.818 5.133 1.00 0.00 O ATOM 544 CB THR A 39 0.516 -12.057 7.740 1.00 0.00 C ATOM 545 OG1 THR A 39 0.341 -12.071 9.163 1.00 0.00 O ATOM 546 CG2 THR A 39 1.978 -12.317 7.410 1.00 0.00 C ATOM 0 H THR A 39 -1.601 -9.782 8.125 1.00 0.00 H new ATOM 0 HA THR A 39 0.576 -9.905 7.610 1.00 0.00 H new ATOM 0 HB THR A 39 -0.065 -12.849 7.269 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.666 -12.922 9.524 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.282 -13.274 7.834 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.108 -12.342 6.328 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.593 -11.521 7.831 1.00 0.00 H new ATOM 554 N CYS A 40 -0.852 -10.214 4.964 1.00 0.00 N ATOM 555 CA CYS A 40 -0.864 -10.063 3.509 1.00 0.00 C ATOM 556 C CYS A 40 -0.724 -11.401 2.776 1.00 0.00 C ATOM 557 O CYS A 40 -0.012 -12.308 3.212 1.00 0.00 O ATOM 558 CB CYS A 40 0.231 -9.096 3.054 1.00 0.00 C ATOM 559 SG CYS A 40 -0.042 -7.370 3.567 1.00 0.00 S ATOM 0 H CYS A 40 -1.743 -9.983 5.404 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.839 -9.651 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.188 -9.435 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.305 -9.133 1.967 1.00 0.00 H new ATOM 564 N PRO A 41 -1.448 -11.554 1.656 1.00 0.00 N ATOM 565 CA PRO A 41 -1.284 -12.703 0.764 1.00 0.00 C ATOM 566 C PRO A 41 0.050 -12.646 0.021 1.00 0.00 C ATOM 567 O PRO A 41 0.634 -11.572 -0.134 1.00 0.00 O ATOM 568 CB PRO A 41 -2.458 -12.577 -0.207 1.00 0.00 C ATOM 569 CG PRO A 41 -2.827 -11.134 -0.185 1.00 0.00 C ATOM 570 CD PRO A 41 -2.502 -10.633 1.192 1.00 0.00 C ATOM 0 HA PRO A 41 -1.277 -13.652 1.301 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.176 -12.896 -1.210 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.295 -13.203 0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.271 -10.580 -0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.886 -11.001 -0.407 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.152 -9.601 1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.374 -10.660 1.845 1.00 0.00 H new ATOM 578 N GLY A 42 0.502 -13.796 -0.467 1.00 0.00 N ATOM 579 CA GLY A 42 1.842 -13.919 -1.016 1.00 0.00 C ATOM 580 C GLY A 42 2.103 -13.037 -2.225 1.00 0.00 C ATOM 581 O GLY A 42 3.216 -12.536 -2.397 1.00 0.00 O ATOM 0 H GLY A 42 -0.044 -14.657 -0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.565 -13.673 -0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.014 -14.959 -1.295 1.00 0.00 H new ATOM 585 N ASP A 43 1.085 -12.815 -3.049 1.00 0.00 N ATOM 586 CA ASP A 43 1.273 -12.081 -4.294 1.00 0.00 C ATOM 587 C ASP A 43 1.243 -10.585 -4.041 1.00 0.00 C ATOM 588 O ASP A 43 1.641 -9.789 -4.892 1.00 0.00 O ATOM 589 CB ASP A 43 0.195 -12.449 -5.319 1.00 0.00 C ATOM 590 CG ASP A 43 0.287 -13.887 -5.787 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.010 -14.152 -6.771 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.380 -14.757 -5.186 1.00 0.00 O ATOM 0 H ASP A 43 0.130 -13.130 -2.880 1.00 0.00 H new ATOM 0 HA ASP A 43 2.247 -12.358 -4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.788 -12.278 -4.881 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.280 -11.787 -6.180 1.00 0.00 H new ATOM 597 N TYR A 44 0.774 -10.209 -2.857 1.00 0.00 N ATOM 598 CA TYR A 44 0.582 -8.807 -2.520 1.00 0.00 C ATOM 599 C TYR A 44 1.438 -8.422 -1.321 1.00 0.00 C ATOM 600 O TYR A 44 1.184 -7.419 -0.660 1.00 0.00 O ATOM 601 CB TYR A 44 -0.896 -8.537 -2.220 1.00 0.00 C ATOM 602 CG TYR A 44 -1.840 -9.009 -3.305 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.501 -8.903 -4.646 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.075 -9.547 -2.983 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.366 -9.323 -5.636 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.946 -9.973 -3.964 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.588 -9.857 -5.290 1.00 0.00 C ATOM 608 OH TYR A 44 -4.452 -10.284 -6.272 1.00 0.00 O ATOM 0 H TYR A 44 0.519 -10.859 -2.113 1.00 0.00 H new ATOM 0 HA TYR A 44 0.889 -8.201 -3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.161 -9.027 -1.283 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.036 -7.466 -2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.544 -8.485 -4.920 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.361 -9.635 -1.945 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.087 -9.234 -6.675 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.903 -10.395 -3.695 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.269 -10.635 -5.859 1.00 0.00 H new ATOM 618 N ALA A 45 2.460 -9.221 -1.054 1.00 0.00 N ATOM 619 CA ALA A 45 3.349 -8.973 0.069 1.00 0.00 C ATOM 620 C ALA A 45 4.784 -8.855 -0.415 1.00 0.00 C ATOM 621 O ALA A 45 5.666 -9.601 0.015 1.00 0.00 O ATOM 622 CB ALA A 45 3.222 -10.077 1.111 1.00 0.00 C ATOM 0 H ALA A 45 2.694 -10.049 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 45 3.062 -8.032 0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.896 -9.872 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.196 -10.116 1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.483 -11.034 0.660 1.00 0.00 H new ATOM 628 N ASN A 46 5.005 -7.931 -1.336 1.00 0.00 N ATOM 629 CA ASN A 46 6.336 -7.700 -1.870 1.00 0.00 C ATOM 630 C ASN A 46 6.908 -6.417 -1.285 1.00 0.00 C ATOM 631 O ASN A 46 7.807 -6.507 -0.427 1.00 0.00 O ATOM 632 CB ASN A 46 6.309 -7.618 -3.400 1.00 0.00 C ATOM 633 CG ASN A 46 7.673 -7.856 -4.034 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.745 -7.555 -3.312 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 7.766 -8.321 -5.172 1.00 0.00 N flip ATOM 636 OXT ASN A 46 6.442 -5.328 -1.664 1.00 0.00 O ATOM 0 H ASN A 46 4.280 -7.330 -1.729 1.00 0.00 H new ATOM 0 HA ASN A 46 6.971 -8.540 -1.589 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.602 -8.353 -3.785 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.942 -6.636 -3.699 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.924 -8.543 -5.703 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.685 -8.484 -5.583 1.00 0.00 H new