USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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 Single : A 1 THR N :NH3+ -148:sc= 1.29 (180deg=1.15) USER MOD Single : A 1 THR OG1 : rot 130:sc=-0.00662 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.111 USER MOD Single : A 11 SER OG : rot 70:sc= 0.0406 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.659 F(o=-1.6!,f=-0.66) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.08 F(o=-2.8!,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 116:sc= 0.345 USER MOD Single : A 28 THR OG1 : rot 79:sc= 0.844 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 91:sc= 1.23 USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.000757 USER MOD Single : A 44 TYR OH : rot -116:sc= 0.25 USER MOD Single : A 46 ASN : amide:sc= 0.269 X(o=0.27,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.786 -4.857 7.763 1.00 0.00 N ATOM 2 CA THR A 1 -3.771 -5.488 6.902 1.00 0.00 C ATOM 3 C THR A 1 -3.452 -4.571 5.731 1.00 0.00 C ATOM 4 O THR A 1 -4.347 -4.168 4.985 1.00 0.00 O ATOM 5 CB THR A 1 -4.269 -6.845 6.378 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.981 -7.530 7.422 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.106 -7.708 5.911 1.00 0.00 C ATOM 0 H1 THR A 1 -4.629 -5.143 8.751 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.712 -3.823 7.686 1.00 0.00 H new ATOM 0 H3 THR A 1 -5.734 -5.160 7.461 1.00 0.00 H new ATOM 0 HA THR A 1 -2.870 -5.655 7.492 1.00 0.00 H new ATOM 0 HB THR A 1 -4.930 -6.665 5.530 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.847 -7.837 7.081 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.485 -8.662 5.545 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.573 -7.197 5.109 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.425 -7.883 6.744 1.00 0.00 H new ATOM 17 N THR A 2 -2.182 -4.229 5.593 1.00 0.00 N ATOM 18 CA THR A 2 -1.734 -3.317 4.556 1.00 0.00 C ATOM 19 C THR A 2 -0.848 -4.056 3.562 1.00 0.00 C ATOM 20 O THR A 2 0.232 -4.540 3.913 1.00 0.00 O ATOM 21 CB THR A 2 -0.947 -2.152 5.170 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.566 -1.756 6.402 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.890 -0.968 4.217 1.00 0.00 C ATOM 0 H THR A 2 -1.435 -4.575 6.195 1.00 0.00 H new ATOM 0 HA THR A 2 -2.610 -2.922 4.041 1.00 0.00 H new ATOM 0 HB THR A 2 0.074 -2.484 5.359 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.063 -1.013 6.797 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.326 -0.157 4.678 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.401 -1.270 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.902 -0.628 3.998 1.00 0.00 H new ATOM 31 N CYS A 3 -1.309 -4.142 2.330 1.00 0.00 N ATOM 32 CA CYS A 3 -0.652 -4.969 1.334 1.00 0.00 C ATOM 33 C CYS A 3 -0.490 -4.226 0.016 1.00 0.00 C ATOM 34 O CYS A 3 -1.447 -3.662 -0.518 1.00 0.00 O ATOM 35 CB CYS A 3 -1.472 -6.240 1.123 1.00 0.00 C ATOM 36 SG CYS A 3 -1.941 -7.079 2.674 1.00 0.00 S ATOM 0 H CYS A 3 -2.136 -3.650 1.993 1.00 0.00 H new ATOM 0 HA CYS A 3 0.345 -5.224 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.376 -5.990 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.900 -6.932 0.505 1.00 0.00 H new ATOM 41 N CYS A 4 0.726 -4.219 -0.501 1.00 0.00 N ATOM 42 CA CYS A 4 1.013 -3.583 -1.772 1.00 0.00 C ATOM 43 C CYS A 4 1.267 -4.633 -2.847 1.00 0.00 C ATOM 44 O CYS A 4 1.638 -5.764 -2.534 1.00 0.00 O ATOM 45 CB CYS A 4 2.227 -2.661 -1.636 1.00 0.00 C ATOM 46 SG CYS A 4 1.941 -1.204 -0.581 1.00 0.00 S ATOM 0 H CYS A 4 1.535 -4.651 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 4 0.149 -2.987 -2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.060 -3.233 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.527 -2.324 -2.628 1.00 0.00 H new ATOM 51 N PRO A 5 1.032 -4.277 -4.126 1.00 0.00 N ATOM 52 CA PRO A 5 1.305 -5.157 -5.270 1.00 0.00 C ATOM 53 C PRO A 5 2.693 -5.782 -5.206 1.00 0.00 C ATOM 54 O PRO A 5 2.843 -6.987 -5.010 1.00 0.00 O ATOM 55 CB PRO A 5 1.211 -4.198 -6.458 1.00 0.00 C ATOM 56 CG PRO A 5 0.210 -3.189 -6.027 1.00 0.00 C ATOM 57 CD PRO A 5 0.458 -2.986 -4.558 1.00 0.00 C ATOM 0 HA PRO A 5 0.618 -6.002 -5.316 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.174 -3.737 -6.676 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.893 -4.714 -7.364 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.329 -2.256 -6.578 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.806 -3.540 -6.210 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.146 -2.160 -4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.463 -2.757 -4.023 1.00 0.00 H new ATOM 65 N SER A 6 3.698 -4.946 -5.380 1.00 0.00 N ATOM 66 CA SER A 6 5.080 -5.359 -5.225 1.00 0.00 C ATOM 67 C SER A 6 5.727 -4.552 -4.103 1.00 0.00 C ATOM 68 O SER A 6 5.163 -3.562 -3.636 1.00 0.00 O ATOM 69 CB SER A 6 5.843 -5.160 -6.539 1.00 0.00 C ATOM 70 OG SER A 6 7.183 -5.610 -6.430 1.00 0.00 O ATOM 0 H SER A 6 3.581 -3.965 -5.632 1.00 0.00 H new ATOM 0 HA SER A 6 5.115 -6.418 -4.968 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.339 -5.701 -7.340 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.833 -4.105 -6.812 1.00 0.00 H new ATOM 0 HG SER A 6 7.645 -5.472 -7.283 1.00 0.00 H new ATOM 76 N ILE A 7 6.911 -4.970 -3.678 1.00 0.00 N ATOM 77 CA ILE A 7 7.625 -4.283 -2.611 1.00 0.00 C ATOM 78 C ILE A 7 8.057 -2.890 -3.073 1.00 0.00 C ATOM 79 O ILE A 7 8.168 -1.963 -2.271 1.00 0.00 O ATOM 80 CB ILE A 7 8.852 -5.098 -2.141 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.414 -6.508 -1.726 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.555 -4.396 -0.985 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.550 -7.393 -1.259 1.00 0.00 C ATOM 0 H ILE A 7 7.398 -5.783 -4.056 1.00 0.00 H new ATOM 0 HA ILE A 7 6.946 -4.181 -1.764 1.00 0.00 H new ATOM 0 HB ILE A 7 9.557 -5.176 -2.968 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.677 -6.428 -0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.918 -6.986 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.415 -4.986 -0.670 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.890 -3.410 -1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.863 -4.289 -0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.159 -8.372 -0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.277 -7.506 -2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.033 -6.939 -0.394 1.00 0.00 H new ATOM 95 N VAL A 8 8.259 -2.745 -4.380 1.00 0.00 N ATOM 96 CA VAL A 8 8.566 -1.446 -4.968 1.00 0.00 C ATOM 97 C VAL A 8 7.419 -0.473 -4.700 1.00 0.00 C ATOM 98 O VAL A 8 7.634 0.716 -4.450 1.00 0.00 O ATOM 99 CB VAL A 8 8.812 -1.555 -6.491 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.125 -0.194 -7.095 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.937 -2.542 -6.783 1.00 0.00 C ATOM 0 H VAL A 8 8.215 -3.512 -5.051 1.00 0.00 H new ATOM 0 HA VAL A 8 9.481 -1.076 -4.505 1.00 0.00 H new ATOM 0 HB VAL A 8 7.897 -1.926 -6.953 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.293 -0.301 -8.167 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.286 0.481 -6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.020 0.215 -6.626 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.095 -2.605 -7.860 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.854 -2.202 -6.301 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.667 -3.525 -6.398 1.00 0.00 H new ATOM 111 N ALA A 9 6.197 -0.999 -4.721 1.00 0.00 N ATOM 112 CA ALA A 9 5.016 -0.199 -4.441 1.00 0.00 C ATOM 113 C ALA A 9 4.978 0.196 -2.968 1.00 0.00 C ATOM 114 O ALA A 9 4.577 1.304 -2.629 1.00 0.00 O ATOM 115 CB ALA A 9 3.753 -0.957 -4.823 1.00 0.00 C ATOM 0 H ALA A 9 6.002 -1.978 -4.930 1.00 0.00 H new ATOM 0 HA ALA A 9 5.065 0.709 -5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.880 -0.342 -4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.777 -1.191 -5.887 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.697 -1.882 -4.250 1.00 0.00 H new ATOM 121 N ARG A 10 5.417 -0.709 -2.098 1.00 0.00 N ATOM 122 CA ARG A 10 5.461 -0.427 -0.666 1.00 0.00 C ATOM 123 C ARG A 10 6.431 0.711 -0.376 1.00 0.00 C ATOM 124 O ARG A 10 6.150 1.583 0.451 1.00 0.00 O ATOM 125 CB ARG A 10 5.855 -1.676 0.128 1.00 0.00 C ATOM 126 CG ARG A 10 6.036 -1.409 1.613 1.00 0.00 C ATOM 127 CD ARG A 10 6.136 -2.697 2.408 1.00 0.00 C ATOM 128 NE ARG A 10 4.939 -3.519 2.258 1.00 0.00 N ATOM 129 CZ ARG A 10 3.969 -3.610 3.169 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.056 -2.942 4.315 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.913 -4.372 2.925 1.00 0.00 N ATOM 0 H ARG A 10 5.746 -1.639 -2.357 1.00 0.00 H new ATOM 0 HA ARG A 10 4.462 -0.125 -0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.090 -2.440 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.783 -2.079 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.937 -0.815 1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.197 -0.819 1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.008 -3.261 2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.287 -2.463 3.462 1.00 0.00 H new ATOM 0 HE ARG A 10 4.838 -4.060 1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.869 -2.355 4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.310 -3.017 5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.846 -4.884 2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.167 -4.447 3.617 1.00 0.00 H new ATOM 145 N SER A 11 7.569 0.699 -1.056 1.00 0.00 N ATOM 146 CA SER A 11 8.535 1.781 -0.939 1.00 0.00 C ATOM 147 C SER A 11 7.910 3.098 -1.392 1.00 0.00 C ATOM 148 O SER A 11 7.944 4.098 -0.673 1.00 0.00 O ATOM 149 CB SER A 11 9.771 1.463 -1.775 1.00 0.00 C ATOM 150 OG SER A 11 10.375 0.252 -1.350 1.00 0.00 O ATOM 0 H SER A 11 7.845 -0.048 -1.694 1.00 0.00 H new ATOM 0 HA SER A 11 8.832 1.882 0.105 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.493 1.386 -2.826 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.489 2.279 -1.694 1.00 0.00 H new ATOM 0 HG SER A 11 9.798 -0.503 -1.590 1.00 0.00 H new ATOM 156 N ASN A 12 7.313 3.071 -2.572 1.00 0.00 N ATOM 157 CA ASN A 12 6.643 4.237 -3.138 1.00 0.00 C ATOM 158 C ASN A 12 5.540 4.734 -2.200 1.00 0.00 C ATOM 159 O ASN A 12 5.325 5.938 -2.050 1.00 0.00 O ATOM 160 CB ASN A 12 6.079 3.865 -4.515 1.00 0.00 C ATOM 161 CG ASN A 12 5.364 5.003 -5.214 1.00 0.00 C ATOM 162 OD1 ASN A 12 4.449 4.656 -6.104 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 5.646 6.179 -4.983 1.00 0.00 N flip ATOM 0 H ASN A 12 7.277 2.243 -3.166 1.00 0.00 H new ATOM 0 HA ASN A 12 7.358 5.052 -3.255 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.895 3.518 -5.149 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.387 3.031 -4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.358 6.406 -4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.168 6.926 -5.486 1.00 0.00 H new ATOM 170 N PHE A 13 4.875 3.791 -1.548 1.00 0.00 N ATOM 171 CA PHE A 13 3.812 4.093 -0.597 1.00 0.00 C ATOM 172 C PHE A 13 4.314 4.966 0.558 1.00 0.00 C ATOM 173 O PHE A 13 3.757 6.034 0.821 1.00 0.00 O ATOM 174 CB PHE A 13 3.220 2.788 -0.055 1.00 0.00 C ATOM 175 CG PHE A 13 2.196 2.980 1.027 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.919 3.414 0.722 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.513 2.715 2.351 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.026 3.581 1.717 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.574 2.881 3.350 1.00 0.00 C ATOM 180 CZ PHE A 13 0.303 3.314 3.031 1.00 0.00 C ATOM 0 H PHE A 13 5.057 2.794 -1.663 1.00 0.00 H new ATOM 0 HA PHE A 13 3.040 4.656 -1.121 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.763 2.239 -0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.029 2.168 0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.657 3.625 -0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.506 2.375 2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.020 3.920 1.467 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.833 2.673 4.377 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.434 3.444 3.809 1.00 0.00 H new ATOM 190 N ASN A 14 5.370 4.524 1.240 1.00 0.00 N ATOM 191 CA ASN A 14 5.853 5.242 2.420 1.00 0.00 C ATOM 192 C ASN A 14 6.554 6.534 2.026 1.00 0.00 C ATOM 193 O ASN A 14 6.582 7.493 2.799 1.00 0.00 O ATOM 194 CB ASN A 14 6.777 4.375 3.283 1.00 0.00 C ATOM 195 CG ASN A 14 8.064 3.988 2.592 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.067 2.824 1.978 1.00 0.00 O flip ATOM 197 ND2 ASN A 14 9.056 4.720 2.627 1.00 0.00 N flip ATOM 0 H ASN A 14 5.900 3.686 1.002 1.00 0.00 H new ATOM 0 HA ASN A 14 4.977 5.489 3.020 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.015 4.914 4.200 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.244 3.470 3.574 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.012 5.615 3.114 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.920 4.430 2.169 1.00 0.00 H new ATOM 204 N VAL A 15 7.117 6.562 0.826 1.00 0.00 N ATOM 205 CA VAL A 15 7.701 7.789 0.297 1.00 0.00 C ATOM 206 C VAL A 15 6.603 8.819 0.051 1.00 0.00 C ATOM 207 O VAL A 15 6.788 10.007 0.297 1.00 0.00 O ATOM 208 CB VAL A 15 8.497 7.540 -1.007 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.972 8.851 -1.624 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.683 6.628 -0.735 1.00 0.00 C ATOM 0 H VAL A 15 7.182 5.756 0.204 1.00 0.00 H new ATOM 0 HA VAL A 15 8.403 8.168 1.040 1.00 0.00 H new ATOM 0 HB VAL A 15 7.830 7.054 -1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.528 8.643 -2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.110 9.476 -1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.618 9.373 -0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.234 6.461 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.340 7.095 -0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.327 5.673 -0.348 1.00 0.00 H new ATOM 220 N CYS A 16 5.451 8.345 -0.401 1.00 0.00 N ATOM 221 CA CYS A 16 4.308 9.213 -0.644 1.00 0.00 C ATOM 222 C CYS A 16 3.762 9.785 0.666 1.00 0.00 C ATOM 223 O CYS A 16 3.344 10.943 0.724 1.00 0.00 O ATOM 224 CB CYS A 16 3.203 8.444 -1.373 1.00 0.00 C ATOM 225 SG CYS A 16 1.660 9.390 -1.598 1.00 0.00 S ATOM 0 H CYS A 16 5.283 7.360 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 16 4.643 10.041 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.574 8.137 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.980 7.534 -0.816 1.00 0.00 H new ATOM 230 N ARG A 17 3.781 8.975 1.719 1.00 0.00 N ATOM 231 CA ARG A 17 3.217 9.378 3.004 1.00 0.00 C ATOM 232 C ARG A 17 4.199 10.261 3.780 1.00 0.00 C ATOM 233 O ARG A 17 3.820 10.926 4.744 1.00 0.00 O ATOM 234 CB ARG A 17 2.839 8.138 3.828 1.00 0.00 C ATOM 235 CG ARG A 17 1.896 8.437 4.987 1.00 0.00 C ATOM 236 CD ARG A 17 1.465 7.172 5.717 1.00 0.00 C ATOM 237 NE ARG A 17 2.563 6.561 6.465 1.00 0.00 N ATOM 238 CZ ARG A 17 2.398 5.733 7.500 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.182 5.354 7.874 1.00 0.00 N ATOM 240 NH2 ARG A 17 3.455 5.258 8.144 1.00 0.00 N ATOM 0 H ARG A 17 4.180 8.036 1.709 1.00 0.00 H new ATOM 0 HA ARG A 17 2.316 9.962 2.816 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.372 7.405 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.748 7.682 4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.388 9.110 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.014 8.956 4.611 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.650 7.410 6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.076 6.454 4.995 1.00 0.00 H new ATOM 0 HE ARG A 17 3.517 6.781 6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.364 5.695 7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.066 4.721 8.666 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.394 5.525 7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.329 4.626 8.934 1.00 0.00 H new ATOM 254 N LEU A 18 5.452 10.287 3.330 1.00 0.00 N ATOM 255 CA LEU A 18 6.510 11.037 4.006 1.00 0.00 C ATOM 256 C LEU A 18 6.216 12.549 4.066 1.00 0.00 C ATOM 257 O LEU A 18 6.310 13.141 5.143 1.00 0.00 O ATOM 258 CB LEU A 18 7.866 10.772 3.332 1.00 0.00 C ATOM 259 CG LEU A 18 9.070 11.463 3.976 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.238 11.018 5.421 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.333 11.169 3.179 1.00 0.00 C ATOM 0 H LEU A 18 5.762 9.793 2.493 1.00 0.00 H new ATOM 0 HA LEU A 18 6.548 10.683 5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.046 9.697 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.802 11.088 2.291 1.00 0.00 H new ATOM 0 HG LEU A 18 8.894 12.539 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.100 11.522 5.859 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.342 11.273 5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.393 9.940 5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.183 11.666 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.508 10.093 3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.214 11.537 2.160 1.00 0.00 H new ATOM 273 N PRO A 19 5.851 13.211 2.933 1.00 0.00 N ATOM 274 CA PRO A 19 5.552 14.657 2.923 1.00 0.00 C ATOM 275 C PRO A 19 4.296 15.028 3.718 1.00 0.00 C ATOM 276 O PRO A 19 3.933 16.202 3.797 1.00 0.00 O ATOM 277 CB PRO A 19 5.342 14.984 1.437 1.00 0.00 C ATOM 278 CG PRO A 19 5.937 13.839 0.697 1.00 0.00 C ATOM 279 CD PRO A 19 5.742 12.643 1.577 1.00 0.00 C ATOM 0 HA PRO A 19 6.359 15.218 3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.283 15.095 1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.828 15.922 1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.448 13.700 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.995 14.009 0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.772 12.174 1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.500 11.880 1.396 1.00 0.00 H new ATOM 287 N GLY A 20 3.635 14.037 4.300 1.00 0.00 N ATOM 288 CA GLY A 20 2.444 14.303 5.084 1.00 0.00 C ATOM 289 C GLY A 20 1.174 13.995 4.323 1.00 0.00 C ATOM 290 O GLY A 20 0.097 14.480 4.669 1.00 0.00 O ATOM 0 H GLY A 20 3.901 13.054 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.472 13.707 5.996 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.438 15.350 5.387 1.00 0.00 H new ATOM 294 N THR A 21 1.302 13.196 3.276 1.00 0.00 N ATOM 295 CA THR A 21 0.158 12.786 2.479 1.00 0.00 C ATOM 296 C THR A 21 -0.574 11.634 3.174 1.00 0.00 C ATOM 297 O THR A 21 0.068 10.745 3.739 1.00 0.00 O ATOM 298 CB THR A 21 0.616 12.358 1.070 1.00 0.00 C ATOM 299 OG1 THR A 21 1.608 13.277 0.588 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.548 12.318 0.091 1.00 0.00 C ATOM 0 H THR A 21 2.193 12.816 2.957 1.00 0.00 H new ATOM 0 HA THR A 21 -0.526 13.629 2.379 1.00 0.00 H new ATOM 0 HB THR A 21 1.034 11.354 1.144 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.460 12.807 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.187 12.012 -0.891 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.294 11.605 0.442 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.998 13.308 0.020 1.00 0.00 H new ATOM 308 N PRO A 22 -1.922 11.665 3.182 1.00 0.00 N ATOM 309 CA PRO A 22 -2.747 10.632 3.827 1.00 0.00 C ATOM 310 C PRO A 22 -2.395 9.210 3.393 1.00 0.00 C ATOM 311 O PRO A 22 -2.023 8.964 2.242 1.00 0.00 O ATOM 312 CB PRO A 22 -4.167 10.976 3.382 1.00 0.00 C ATOM 313 CG PRO A 22 -4.132 12.434 3.086 1.00 0.00 C ATOM 314 CD PRO A 22 -2.747 12.730 2.585 1.00 0.00 C ATOM 0 HA PRO A 22 -2.599 10.635 4.907 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.456 10.401 2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.892 10.749 4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.880 12.697 2.338 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.355 13.017 3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.702 12.708 1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.411 13.719 2.898 1.00 0.00 H new ATOM 322 N GLU A 23 -2.541 8.277 4.325 1.00 0.00 N ATOM 323 CA GLU A 23 -2.228 6.877 4.082 1.00 0.00 C ATOM 324 C GLU A 23 -3.145 6.288 3.011 1.00 0.00 C ATOM 325 O GLU A 23 -2.675 5.678 2.048 1.00 0.00 O ATOM 326 CB GLU A 23 -2.363 6.086 5.384 1.00 0.00 C ATOM 327 CG GLU A 23 -2.006 4.616 5.248 1.00 0.00 C ATOM 328 CD GLU A 23 -2.094 3.873 6.565 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.098 3.869 7.314 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.158 3.292 6.859 1.00 0.00 O ATOM 0 H GLU A 23 -2.879 8.470 5.268 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.202 6.809 3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.721 6.538 6.141 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.388 6.169 5.744 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.675 4.148 4.525 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.995 4.526 4.851 1.00 0.00 H new ATOM 337 N ALA A 24 -4.449 6.498 3.172 1.00 0.00 N ATOM 338 CA ALA A 24 -5.439 5.973 2.234 1.00 0.00 C ATOM 339 C ALA A 24 -5.245 6.576 0.846 1.00 0.00 C ATOM 340 O ALA A 24 -5.455 5.910 -0.175 1.00 0.00 O ATOM 341 CB ALA A 24 -6.848 6.249 2.739 1.00 0.00 C ATOM 0 H ALA A 24 -4.846 7.030 3.946 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.299 4.894 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.573 5.852 2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.988 5.769 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.993 7.324 2.843 1.00 0.00 H new ATOM 347 N LEU A 25 -4.837 7.840 0.815 1.00 0.00 N ATOM 348 CA LEU A 25 -4.553 8.524 -0.433 1.00 0.00 C ATOM 349 C LEU A 25 -3.401 7.832 -1.153 1.00 0.00 C ATOM 350 O LEU A 25 -3.540 7.416 -2.300 1.00 0.00 O ATOM 351 CB LEU A 25 -4.209 9.993 -0.161 1.00 0.00 C ATOM 352 CG LEU A 25 -4.622 10.976 -1.257 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.424 12.407 -0.786 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.842 10.732 -2.544 1.00 0.00 C ATOM 0 H LEU A 25 -4.696 8.411 1.648 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.437 8.487 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.686 10.294 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.133 10.075 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.679 10.815 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.722 13.095 -1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.034 12.586 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.374 12.568 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.159 11.447 -3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.776 10.855 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.032 9.719 -2.898 1.00 0.00 H new ATOM 366 N CYS A 26 -2.277 7.684 -0.464 1.00 0.00 N ATOM 367 CA CYS A 26 -1.097 7.062 -1.055 1.00 0.00 C ATOM 368 C CYS A 26 -1.333 5.587 -1.357 1.00 0.00 C ATOM 369 O CYS A 26 -0.752 5.042 -2.295 1.00 0.00 O ATOM 370 CB CYS A 26 0.114 7.235 -0.141 1.00 0.00 C ATOM 371 SG CYS A 26 0.603 8.972 0.083 1.00 0.00 S ATOM 0 H CYS A 26 -2.156 7.985 0.503 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.897 7.565 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.109 6.799 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.955 6.678 -0.554 1.00 0.00 H new ATOM 376 N ALA A 27 -2.190 4.945 -0.572 1.00 0.00 N ATOM 377 CA ALA A 27 -2.571 3.565 -0.834 1.00 0.00 C ATOM 378 C ALA A 27 -3.203 3.452 -2.215 1.00 0.00 C ATOM 379 O ALA A 27 -2.784 2.643 -3.038 1.00 0.00 O ATOM 380 CB ALA A 27 -3.531 3.066 0.237 1.00 0.00 C ATOM 0 H ALA A 27 -2.633 5.358 0.249 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.677 2.942 -0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.806 2.033 0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.048 3.121 1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.427 3.687 0.240 1.00 0.00 H new ATOM 386 N THR A 28 -4.183 4.304 -2.470 1.00 0.00 N ATOM 387 CA THR A 28 -4.870 4.332 -3.755 1.00 0.00 C ATOM 388 C THR A 28 -3.945 4.877 -4.850 1.00 0.00 C ATOM 389 O THR A 28 -4.018 4.469 -6.013 1.00 0.00 O ATOM 390 CB THR A 28 -6.133 5.207 -3.663 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.842 4.906 -2.449 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.052 4.972 -4.853 1.00 0.00 C ATOM 0 H THR A 28 -4.524 4.992 -1.799 1.00 0.00 H new ATOM 0 HA THR A 28 -5.156 3.312 -4.011 1.00 0.00 H new ATOM 0 HB THR A 28 -5.823 6.252 -3.666 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.405 5.354 -1.695 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.936 5.604 -4.761 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.524 5.219 -5.774 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.355 3.925 -4.877 1.00 0.00 H new ATOM 400 N TYR A 29 -3.073 5.796 -4.454 1.00 0.00 N ATOM 401 CA TYR A 29 -2.110 6.423 -5.358 1.00 0.00 C ATOM 402 C TYR A 29 -1.137 5.393 -5.918 1.00 0.00 C ATOM 403 O TYR A 29 -0.663 5.510 -7.049 1.00 0.00 O ATOM 404 CB TYR A 29 -1.322 7.488 -4.596 1.00 0.00 C ATOM 405 CG TYR A 29 -0.792 8.611 -5.454 1.00 0.00 C ATOM 406 CD1 TYR A 29 -1.583 9.713 -5.748 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.501 8.578 -5.960 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.104 10.750 -6.520 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.988 9.612 -6.736 1.00 0.00 C ATOM 410 CZ TYR A 29 0.183 10.695 -7.014 1.00 0.00 C ATOM 411 OH TYR A 29 0.665 11.727 -7.788 1.00 0.00 O ATOM 0 H TYR A 29 -3.012 6.131 -3.492 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.657 6.874 -6.186 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.963 7.911 -3.822 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.484 7.009 -4.090 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.592 9.759 -5.365 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.135 7.731 -5.744 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.733 11.601 -6.737 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.995 9.572 -7.123 1.00 0.00 H new ATOM 0 HH TYR A 29 1.588 11.533 -8.054 1.00 0.00 H new ATOM 421 N THR A 30 -0.837 4.391 -5.112 1.00 0.00 N ATOM 422 CA THR A 30 0.155 3.399 -5.469 1.00 0.00 C ATOM 423 C THR A 30 -0.497 2.098 -5.940 1.00 0.00 C ATOM 424 O THR A 30 -0.042 1.475 -6.899 1.00 0.00 O ATOM 425 CB THR A 30 1.074 3.120 -4.270 1.00 0.00 C ATOM 426 OG1 THR A 30 1.457 4.358 -3.658 1.00 0.00 O ATOM 427 CG2 THR A 30 2.317 2.383 -4.708 1.00 0.00 C ATOM 0 H THR A 30 -1.270 4.244 -4.200 1.00 0.00 H new ATOM 0 HA THR A 30 0.744 3.797 -6.295 1.00 0.00 H new ATOM 0 HB THR A 30 0.528 2.502 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.819 4.584 -2.949 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.953 2.196 -3.843 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.036 1.434 -5.163 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.861 2.987 -5.435 1.00 0.00 H new ATOM 435 N GLY A 31 -1.577 1.706 -5.279 1.00 0.00 N ATOM 436 CA GLY A 31 -2.241 0.460 -5.614 1.00 0.00 C ATOM 437 C GLY A 31 -2.263 -0.505 -4.449 1.00 0.00 C ATOM 438 O GLY A 31 -2.586 -1.685 -4.608 1.00 0.00 O ATOM 0 H GLY A 31 -2.007 2.228 -4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.263 0.668 -5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.734 -0.005 -6.459 1.00 0.00 H new ATOM 442 N CYS A 32 -1.931 0.003 -3.274 1.00 0.00 N ATOM 443 CA CYS A 32 -1.888 -0.809 -2.072 1.00 0.00 C ATOM 444 C CYS A 32 -3.272 -0.888 -1.446 1.00 0.00 C ATOM 445 O CYS A 32 -4.027 0.086 -1.466 1.00 0.00 O ATOM 446 CB CYS A 32 -0.893 -0.220 -1.069 1.00 0.00 C ATOM 447 SG CYS A 32 0.789 0.007 -1.736 1.00 0.00 S ATOM 0 H CYS A 32 -1.686 0.982 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.562 -1.814 -2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.269 0.743 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.842 -0.873 -0.198 1.00 0.00 H new ATOM 452 N ILE A 33 -3.609 -2.042 -0.899 1.00 0.00 N ATOM 453 CA ILE A 33 -4.908 -2.232 -0.284 1.00 0.00 C ATOM 454 C ILE A 33 -4.792 -2.245 1.234 1.00 0.00 C ATOM 455 O ILE A 33 -3.858 -2.826 1.797 1.00 0.00 O ATOM 456 CB ILE A 33 -5.594 -3.532 -0.758 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.725 -4.758 -0.450 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.897 -3.451 -2.250 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.399 -6.076 -0.769 1.00 0.00 C ATOM 0 H ILE A 33 -3.001 -2.860 -0.869 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.526 -1.390 -0.595 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.532 -3.642 -0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.798 -4.687 -1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.454 -4.745 0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.381 -4.373 -2.574 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.560 -2.607 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.968 -3.315 -2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.725 -6.898 -0.526 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.312 -6.169 -0.181 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.645 -6.111 -1.830 1.00 0.00 H new ATOM 471 N ILE A 34 -5.724 -1.572 1.888 1.00 0.00 N ATOM 472 CA ILE A 34 -5.792 -1.563 3.339 1.00 0.00 C ATOM 473 C ILE A 34 -7.117 -2.154 3.787 1.00 0.00 C ATOM 474 O ILE A 34 -8.152 -1.485 3.767 1.00 0.00 O ATOM 475 CB ILE A 34 -5.640 -0.137 3.914 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.332 0.485 3.427 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.679 -0.168 5.438 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.172 1.941 3.803 1.00 0.00 C ATOM 0 H ILE A 34 -6.450 -1.020 1.431 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.964 -2.163 3.716 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.473 0.473 3.563 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.496 -0.081 3.838 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.278 0.391 2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.571 0.845 5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.631 -0.583 5.769 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.864 -0.788 5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.220 2.312 3.423 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.987 2.520 3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.193 2.041 4.888 1.00 0.00 H new ATOM 490 N ILE A 35 -7.088 -3.422 4.144 1.00 0.00 N ATOM 491 CA ILE A 35 -8.292 -4.119 4.561 1.00 0.00 C ATOM 492 C ILE A 35 -8.237 -4.460 6.043 1.00 0.00 C ATOM 493 O ILE A 35 -7.196 -4.872 6.560 1.00 0.00 O ATOM 494 CB ILE A 35 -8.519 -5.410 3.741 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.298 -6.334 3.833 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.826 -5.063 2.289 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.482 -7.656 3.122 1.00 0.00 C ATOM 0 H ILE A 35 -6.243 -3.993 4.154 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.129 -3.444 4.379 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.374 -5.941 4.159 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.433 -5.822 3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.075 -6.524 4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.984 -5.980 1.721 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.725 -4.449 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.988 -4.512 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.578 -8.256 3.230 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.326 -8.190 3.559 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.674 -7.477 2.064 1.00 0.00 H new ATOM 509 N PRO A 36 -9.351 -4.259 6.757 1.00 0.00 N ATOM 510 CA PRO A 36 -9.444 -4.575 8.174 1.00 0.00 C ATOM 511 C PRO A 36 -9.897 -6.013 8.423 1.00 0.00 C ATOM 512 O PRO A 36 -10.038 -6.436 9.569 1.00 0.00 O ATOM 513 CB PRO A 36 -10.496 -3.583 8.662 1.00 0.00 C ATOM 514 CG PRO A 36 -11.412 -3.390 7.497 1.00 0.00 C ATOM 515 CD PRO A 36 -10.608 -3.677 6.248 1.00 0.00 C ATOM 0 HA PRO A 36 -8.484 -4.498 8.685 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.034 -3.971 9.527 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.040 -2.641 8.966 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.269 -4.060 7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.803 -2.373 7.478 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.130 -4.370 5.588 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.424 -2.768 5.675 1.00 0.00 H new ATOM 523 N GLY A 37 -10.115 -6.759 7.346 1.00 0.00 N ATOM 524 CA GLY A 37 -10.594 -8.119 7.477 1.00 0.00 C ATOM 525 C GLY A 37 -9.513 -9.149 7.253 1.00 0.00 C ATOM 526 O GLY A 37 -8.947 -9.245 6.164 1.00 0.00 O ATOM 0 H GLY A 37 -9.968 -6.445 6.387 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.017 -8.255 8.472 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.400 -8.285 6.762 1.00 0.00 H new ATOM 530 N ALA A 38 -9.255 -9.910 8.304 1.00 0.00 N ATOM 531 CA ALA A 38 -8.286 -11.007 8.313 1.00 0.00 C ATOM 532 C ALA A 38 -6.924 -10.605 7.746 1.00 0.00 C ATOM 533 O ALA A 38 -6.074 -10.059 8.455 1.00 0.00 O ATOM 534 CB ALA A 38 -8.843 -12.215 7.566 1.00 0.00 C ATOM 0 H ALA A 38 -9.723 -9.783 9.201 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.122 -11.273 9.357 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.110 -13.022 7.582 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.762 -12.549 8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.055 -11.938 6.533 1.00 0.00 H new ATOM 540 N THR A 39 -6.733 -10.866 6.466 1.00 0.00 N ATOM 541 CA THR A 39 -5.450 -10.684 5.823 1.00 0.00 C ATOM 542 C THR A 39 -5.602 -10.674 4.303 1.00 0.00 C ATOM 543 O THR A 39 -6.699 -10.884 3.782 1.00 0.00 O ATOM 544 CB THR A 39 -4.505 -11.819 6.247 1.00 0.00 C ATOM 545 OG1 THR A 39 -3.141 -11.472 5.975 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.854 -13.120 5.535 1.00 0.00 C ATOM 0 H THR A 39 -7.465 -11.210 5.845 1.00 0.00 H new ATOM 0 HA THR A 39 -5.035 -9.724 6.130 1.00 0.00 H new ATOM 0 HB THR A 39 -4.629 -11.965 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.555 -12.206 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.169 -13.905 5.855 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.876 -13.407 5.783 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.767 -12.980 4.458 1.00 0.00 H new ATOM 554 N CYS A 40 -4.504 -10.431 3.603 1.00 0.00 N ATOM 555 CA CYS A 40 -4.501 -10.452 2.148 1.00 0.00 C ATOM 556 C CYS A 40 -3.992 -11.800 1.655 1.00 0.00 C ATOM 557 O CYS A 40 -3.308 -12.511 2.395 1.00 0.00 O ATOM 558 CB CYS A 40 -3.596 -9.350 1.592 1.00 0.00 C ATOM 559 SG CYS A 40 -3.840 -7.709 2.340 1.00 0.00 S ATOM 0 H CYS A 40 -3.599 -10.216 4.022 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.521 -10.285 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.557 -9.647 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.761 -9.272 0.517 1.00 0.00 H new ATOM 564 N PRO A 41 -4.326 -12.179 0.409 1.00 0.00 N ATOM 565 CA PRO A 41 -3.780 -13.386 -0.217 1.00 0.00 C ATOM 566 C PRO A 41 -2.251 -13.370 -0.218 1.00 0.00 C ATOM 567 O PRO A 41 -1.634 -12.324 -0.463 1.00 0.00 O ATOM 568 CB PRO A 41 -4.321 -13.327 -1.647 1.00 0.00 C ATOM 569 CG PRO A 41 -5.545 -12.482 -1.557 1.00 0.00 C ATOM 570 CD PRO A 41 -5.271 -11.476 -0.478 1.00 0.00 C ATOM 0 HA PRO A 41 -4.065 -14.295 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.590 -12.893 -2.329 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.555 -14.323 -2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.750 -11.989 -2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.420 -13.086 -1.315 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.839 -10.561 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.182 -11.193 0.049 1.00 0.00 H new ATOM 578 N GLY A 42 -1.650 -14.525 0.041 1.00 0.00 N ATOM 579 CA GLY A 42 -0.207 -14.614 0.194 1.00 0.00 C ATOM 580 C GLY A 42 0.535 -14.545 -1.122 1.00 0.00 C ATOM 581 O GLY A 42 1.232 -15.484 -1.512 1.00 0.00 O ATOM 0 H GLY A 42 -2.142 -15.412 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.134 -13.805 0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.042 -15.549 0.696 1.00 0.00 H new ATOM 585 N ASP A 43 0.387 -13.422 -1.791 1.00 0.00 N ATOM 586 CA ASP A 43 1.020 -13.177 -3.077 1.00 0.00 C ATOM 587 C ASP A 43 0.826 -11.721 -3.461 1.00 0.00 C ATOM 588 O ASP A 43 1.685 -11.106 -4.090 1.00 0.00 O ATOM 589 CB ASP A 43 0.433 -14.085 -4.158 1.00 0.00 C ATOM 590 CG ASP A 43 1.043 -13.827 -5.519 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.232 -14.150 -5.715 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.335 -13.306 -6.404 1.00 0.00 O ATOM 0 H ASP A 43 -0.181 -12.643 -1.458 1.00 0.00 H new ATOM 0 HA ASP A 43 2.084 -13.398 -2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.595 -15.127 -3.881 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.645 -13.933 -4.211 1.00 0.00 H new ATOM 597 N TYR A 44 -0.315 -11.172 -3.057 1.00 0.00 N ATOM 598 CA TYR A 44 -0.611 -9.766 -3.298 1.00 0.00 C ATOM 599 C TYR A 44 -0.320 -8.958 -2.034 1.00 0.00 C ATOM 600 O TYR A 44 -0.596 -7.762 -1.954 1.00 0.00 O ATOM 601 CB TYR A 44 -2.072 -9.588 -3.740 1.00 0.00 C ATOM 602 CG TYR A 44 -2.384 -8.208 -4.275 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.835 -7.767 -5.473 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.220 -7.341 -3.581 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.110 -6.505 -5.963 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.500 -6.077 -4.065 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.943 -5.664 -5.257 1.00 0.00 C ATOM 608 OH TYR A 44 -3.218 -4.404 -5.744 1.00 0.00 O ATOM 0 H TYR A 44 -1.048 -11.679 -2.562 1.00 0.00 H new ATOM 0 HA TYR A 44 0.026 -9.400 -4.103 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.302 -10.326 -4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.726 -9.796 -2.893 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.182 -8.422 -6.031 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.658 -7.661 -2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.674 -6.179 -6.896 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.152 -5.416 -3.513 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.872 -3.730 -5.122 1.00 0.00 H new ATOM 618 N ALA A 45 0.247 -9.629 -1.044 1.00 0.00 N ATOM 619 CA ALA A 45 0.645 -8.970 0.183 1.00 0.00 C ATOM 620 C ALA A 45 2.150 -8.749 0.193 1.00 0.00 C ATOM 621 O ALA A 45 2.912 -9.581 0.689 1.00 0.00 O ATOM 622 CB ALA A 45 0.210 -9.775 1.398 1.00 0.00 C ATOM 0 H ALA A 45 0.441 -10.630 -1.069 1.00 0.00 H new ATOM 0 HA ALA A 45 0.150 -8.000 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.521 -9.259 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.875 -9.882 1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.672 -10.762 1.365 1.00 0.00 H new ATOM 628 N ASN A 46 2.568 -7.641 -0.388 1.00 0.00 N ATOM 629 CA ASN A 46 3.975 -7.279 -0.431 1.00 0.00 C ATOM 630 C ASN A 46 4.147 -5.895 0.156 1.00 0.00 C ATOM 631 O ASN A 46 5.294 -5.478 0.392 1.00 0.00 O ATOM 632 CB ASN A 46 4.521 -7.321 -1.864 1.00 0.00 C ATOM 633 CG ASN A 46 4.492 -8.714 -2.462 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.438 -9.491 -2.320 1.00 0.00 O ATOM 635 ND2 ASN A 46 3.409 -9.033 -3.151 1.00 0.00 N ATOM 636 OXT ASN A 46 3.112 -5.236 0.408 1.00 0.00 O ATOM 0 H ASN A 46 1.948 -6.969 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 46 4.541 -8.003 0.155 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.935 -6.649 -2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.546 -6.950 -1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.335 -9.951 -3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.648 -8.361 -3.245 1.00 0.00 H new TER 643 ASN A 46