USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 40 ASN : amide:sc= 0.457 K(o=0.95,f=-1.5) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.498 K(o=0.95,f=-0.65) USER MOD Single : A 1 LEU N :NH3+ 150:sc= -0.169 (180deg=-0.761) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0272 X(o=-0.027,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 1.3 (180deg=1.28) USER MOD Single : A 25 MET CE :methyl 167:sc= -0.0713 (180deg=-0.32) USER MOD Single : A 26 SER OG : rot -87:sc= 0.779 USER MOD Single : A 27 GLN : amide:sc= 0.2 X(o=0.2,f=-0.064) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -173:sc=-0.000122 (180deg=-0.0947) USER MOD Single : A 36 MET CE :methyl 173:sc= 0 (180deg=-0.0453) USER MOD Single : A 37 GLN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 138:sc= 0.444 (180deg=-1.17) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -29.411 5.412 9.555 1.00 0.00 N ATOM 2 CA LEU A 1 -29.847 5.906 8.238 1.00 0.00 C ATOM 3 C LEU A 1 -30.707 4.874 7.509 1.00 0.00 C ATOM 4 O LEU A 1 -30.935 3.779 8.021 1.00 0.00 O ATOM 5 CB LEU A 1 -28.665 6.409 7.384 1.00 0.00 C ATOM 6 CG LEU A 1 -27.697 5.330 6.858 1.00 0.00 C ATOM 7 CD1 LEU A 1 -26.994 5.853 5.600 1.00 0.00 C ATOM 8 CD2 LEU A 1 -26.623 4.948 7.886 1.00 0.00 C ATOM 0 H1 LEU A 1 -28.491 5.833 9.797 1.00 0.00 H new ATOM 0 H2 LEU A 1 -30.113 5.677 10.275 1.00 0.00 H new ATOM 0 H3 LEU A 1 -29.320 4.376 9.525 1.00 0.00 H new ATOM 0 HA LEU A 1 -30.481 6.775 8.411 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -29.067 6.954 6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -28.093 7.123 7.977 1.00 0.00 H new ATOM 0 HG LEU A 1 -28.292 4.442 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -26.308 5.094 5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -27.737 6.081 4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -26.436 6.757 5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -25.969 4.185 7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -26.034 5.829 8.142 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -27.102 4.558 8.784 1.00 0.00 H new ATOM 21 N GLU A 2 -31.189 5.243 6.319 1.00 0.00 N ATOM 22 CA GLU A 2 -31.989 4.409 5.441 1.00 0.00 C ATOM 23 C GLU A 2 -31.208 3.199 4.922 1.00 0.00 C ATOM 24 O GLU A 2 -30.056 2.966 5.284 1.00 0.00 O ATOM 25 CB GLU A 2 -32.527 5.284 4.297 1.00 0.00 C ATOM 26 CG GLU A 2 -31.424 5.798 3.359 1.00 0.00 C ATOM 27 CD GLU A 2 -32.011 6.639 2.231 1.00 0.00 C ATOM 28 OE1 GLU A 2 -32.074 6.171 1.097 1.00 0.00 O ATOM 29 OE2 GLU A 2 -32.436 7.887 2.578 1.00 0.00 O ATOM 0 H GLU A 2 -31.021 6.172 5.932 1.00 0.00 H new ATOM 0 HA GLU A 2 -32.825 3.994 6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -33.249 4.709 3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -33.062 6.135 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -30.708 6.393 3.926 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -30.876 4.954 2.940 1.00 0.00 H new ATOM 37 N GLU A 3 -31.876 2.439 4.055 1.00 0.00 N ATOM 38 CA GLU A 3 -31.438 1.276 3.345 1.00 0.00 C ATOM 39 C GLU A 3 -30.147 1.455 2.570 1.00 0.00 C ATOM 40 O GLU A 3 -29.444 2.462 2.617 1.00 0.00 O ATOM 41 CB GLU A 3 -32.600 0.913 2.405 1.00 0.00 C ATOM 42 CG GLU A 3 -33.606 0.048 3.151 1.00 0.00 C ATOM 43 CD GLU A 3 -34.517 0.803 4.120 1.00 0.00 C ATOM 44 OE1 GLU A 3 -34.712 2.009 3.972 1.00 0.00 O ATOM 45 OE2 GLU A 3 -35.067 0.054 5.117 1.00 0.00 O ATOM 0 H GLU A 3 -32.843 2.664 3.819 1.00 0.00 H new ATOM 0 HA GLU A 3 -31.199 0.486 4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -33.084 1.819 2.041 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -32.223 0.380 1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -34.228 -0.471 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -33.063 -0.716 3.707 1.00 0.00 H new ATOM 53 N MET A 4 -29.842 0.340 1.922 1.00 0.00 N ATOM 54 CA MET A 4 -28.693 -0.006 1.148 1.00 0.00 C ATOM 55 C MET A 4 -27.434 -0.196 2.000 1.00 0.00 C ATOM 56 O MET A 4 -26.481 -0.819 1.542 1.00 0.00 O ATOM 57 CB MET A 4 -28.568 0.962 0.005 1.00 0.00 C ATOM 58 CG MET A 4 -29.870 1.162 -0.779 1.00 0.00 C ATOM 59 SD MET A 4 -30.792 -0.332 -1.239 1.00 0.00 S ATOM 60 CE MET A 4 -32.218 0.434 -2.050 1.00 0.00 C ATOM 0 H MET A 4 -30.498 -0.441 1.941 1.00 0.00 H new ATOM 0 HA MET A 4 -28.823 -0.995 0.710 1.00 0.00 H new ATOM 0 HB2 MET A 4 -28.235 1.925 0.391 1.00 0.00 H new ATOM 0 HB3 MET A 4 -27.795 0.608 -0.677 1.00 0.00 H new ATOM 0 HG2 MET A 4 -30.528 1.797 -0.186 1.00 0.00 H new ATOM 0 HG3 MET A 4 -29.635 1.710 -1.692 1.00 0.00 H new ATOM 0 HE1 MET A 4 -32.898 -0.343 -2.400 1.00 0.00 H new ATOM 0 HE2 MET A 4 -32.737 1.078 -1.341 1.00 0.00 H new ATOM 0 HE3 MET A 4 -31.878 1.028 -2.898 1.00 0.00 H new ATOM 70 N MET A 5 -27.447 0.288 3.249 1.00 0.00 N ATOM 71 CA MET A 5 -26.390 0.086 4.222 1.00 0.00 C ATOM 72 C MET A 5 -26.344 -1.386 4.647 1.00 0.00 C ATOM 73 O MET A 5 -25.279 -1.911 4.963 1.00 0.00 O ATOM 74 CB MET A 5 -26.559 1.056 5.394 1.00 0.00 C ATOM 75 CG MET A 5 -27.720 0.622 6.271 1.00 0.00 C ATOM 76 SD MET A 5 -28.122 1.713 7.659 1.00 0.00 S ATOM 77 CE MET A 5 -29.605 0.871 8.265 1.00 0.00 C ATOM 0 H MET A 5 -28.220 0.846 3.611 1.00 0.00 H new ATOM 0 HA MET A 5 -25.421 0.310 3.776 1.00 0.00 H new ATOM 0 HB2 MET A 5 -25.642 1.090 5.982 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.734 2.064 5.019 1.00 0.00 H new ATOM 0 HG2 MET A 5 -28.606 0.525 5.644 1.00 0.00 H new ATOM 0 HG3 MET A 5 -27.499 -0.369 6.667 1.00 0.00 H new ATOM 0 HE1 MET A 5 -29.999 1.405 9.129 1.00 0.00 H new ATOM 0 HE2 MET A 5 -30.358 0.849 7.477 1.00 0.00 H new ATOM 0 HE3 MET A 5 -29.352 -0.149 8.554 1.00 0.00 H new ATOM 87 N THR A 6 -27.511 -2.046 4.642 1.00 0.00 N ATOM 88 CA THR A 6 -27.664 -3.451 4.984 1.00 0.00 C ATOM 89 C THR A 6 -26.922 -4.319 3.968 1.00 0.00 C ATOM 90 O THR A 6 -26.307 -5.318 4.336 1.00 0.00 O ATOM 91 CB THR A 6 -29.162 -3.788 5.030 1.00 0.00 C ATOM 92 OG1 THR A 6 -29.830 -2.852 5.853 1.00 0.00 O ATOM 93 CG2 THR A 6 -29.408 -5.199 5.574 1.00 0.00 C ATOM 0 H THR A 6 -28.392 -1.598 4.392 1.00 0.00 H new ATOM 0 HA THR A 6 -27.231 -3.653 5.964 1.00 0.00 H new ATOM 0 HB THR A 6 -29.546 -3.743 4.011 1.00 0.00 H new ATOM 0 HG1 THR A 6 -30.786 -3.065 5.882 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.479 -5.401 5.591 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.912 -5.928 4.933 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.008 -5.274 6.585 1.00 0.00 H new ATOM 101 N ALA A 7 -26.977 -3.914 2.695 1.00 0.00 N ATOM 102 CA ALA A 7 -26.247 -4.553 1.610 1.00 0.00 C ATOM 103 C ALA A 7 -24.766 -4.186 1.688 1.00 0.00 C ATOM 104 O ALA A 7 -23.904 -5.062 1.735 1.00 0.00 O ATOM 105 CB ALA A 7 -26.858 -4.151 0.264 1.00 0.00 C ATOM 0 H ALA A 7 -27.541 -3.120 2.391 1.00 0.00 H new ATOM 0 HA ALA A 7 -26.326 -5.636 1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -26.307 -4.633 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -27.901 -4.465 0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -26.801 -3.069 0.147 1.00 0.00 H new ATOM 111 N CYS A 8 -24.484 -2.881 1.721 1.00 0.00 N ATOM 112 CA CYS A 8 -23.141 -2.317 1.783 1.00 0.00 C ATOM 113 C CYS A 8 -22.681 -2.265 3.238 1.00 0.00 C ATOM 114 O CYS A 8 -22.364 -1.200 3.767 1.00 0.00 O ATOM 115 CB CYS A 8 -23.128 -0.926 1.132 1.00 0.00 C ATOM 116 SG CYS A 8 -23.634 -1.036 -0.604 1.00 0.00 S ATOM 0 H CYS A 8 -25.212 -2.167 1.705 1.00 0.00 H new ATOM 0 HA CYS A 8 -22.445 -2.947 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -23.800 -0.259 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -22.129 -0.495 1.200 1.00 0.00 H new ATOM 0 HG CYS A 8 -23.619 0.150 -1.136 1.00 0.00 H new ATOM 122 N GLN A 9 -22.648 -3.437 3.878 1.00 0.00 N ATOM 123 CA GLN A 9 -22.345 -3.597 5.291 1.00 0.00 C ATOM 124 C GLN A 9 -20.828 -3.606 5.489 1.00 0.00 C ATOM 125 O GLN A 9 -20.230 -4.645 5.762 1.00 0.00 O ATOM 126 CB GLN A 9 -23.037 -4.873 5.789 1.00 0.00 C ATOM 127 CG GLN A 9 -23.083 -4.952 7.319 1.00 0.00 C ATOM 128 CD GLN A 9 -23.822 -6.202 7.796 1.00 0.00 C ATOM 129 OE1 GLN A 9 -23.271 -7.001 8.550 1.00 0.00 O ATOM 130 NE2 GLN A 9 -25.073 -6.378 7.363 1.00 0.00 N ATOM 0 H GLN A 9 -22.838 -4.322 3.408 1.00 0.00 H new ATOM 0 HA GLN A 9 -22.725 -2.765 5.884 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -24.053 -4.910 5.395 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -22.512 -5.744 5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -22.067 -4.956 7.714 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -23.576 -4.064 7.715 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -25.497 -5.693 6.738 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -25.604 -7.197 7.658 1.00 0.00 H new ATOM 139 N GLY A 10 -20.210 -2.431 5.325 1.00 0.00 N ATOM 140 CA GLY A 10 -18.766 -2.267 5.367 1.00 0.00 C ATOM 141 C GLY A 10 -18.108 -3.006 4.202 1.00 0.00 C ATOM 142 O GLY A 10 -17.090 -3.671 4.384 1.00 0.00 O ATOM 0 H GLY A 10 -20.713 -1.559 5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.513 -1.208 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.378 -2.648 6.312 1.00 0.00 H new ATOM 146 N VAL A 11 -18.698 -2.889 3.005 1.00 0.00 N ATOM 147 CA VAL A 11 -18.228 -3.565 1.804 1.00 0.00 C ATOM 148 C VAL A 11 -16.952 -2.917 1.260 1.00 0.00 C ATOM 149 O VAL A 11 -16.090 -3.605 0.712 1.00 0.00 O ATOM 150 CB VAL A 11 -19.358 -3.679 0.777 1.00 0.00 C ATOM 151 CG1 VAL A 11 -19.683 -2.314 0.193 1.00 0.00 C ATOM 152 CG2 VAL A 11 -19.008 -4.656 -0.353 1.00 0.00 C ATOM 0 H VAL A 11 -19.525 -2.313 2.849 1.00 0.00 H new ATOM 0 HA VAL A 11 -17.943 -4.586 2.057 1.00 0.00 H new ATOM 0 HB VAL A 11 -20.231 -4.069 1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -20.488 -2.412 -0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.996 -1.642 0.992 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -18.798 -1.908 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.837 -4.707 -1.059 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.112 -4.310 -0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -18.826 -5.646 0.065 1.00 0.00 H new ATOM 162 N GLY A 12 -16.840 -1.591 1.410 1.00 0.00 N ATOM 163 CA GLY A 12 -15.745 -0.812 0.868 1.00 0.00 C ATOM 164 C GLY A 12 -16.067 -0.475 -0.581 1.00 0.00 C ATOM 165 O GLY A 12 -15.757 -1.251 -1.483 1.00 0.00 O ATOM 0 H GLY A 12 -17.523 -1.031 1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.605 0.100 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.813 -1.374 0.929 1.00 0.00 H new ATOM 169 N GLY A 13 -16.704 0.680 -0.795 1.00 0.00 N ATOM 170 CA GLY A 13 -17.058 1.169 -2.121 1.00 0.00 C ATOM 171 C GLY A 13 -15.819 1.392 -3.000 1.00 0.00 C ATOM 172 O GLY A 13 -14.707 1.460 -2.481 1.00 0.00 O ATOM 0 H GLY A 13 -16.989 1.305 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.723 0.454 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.610 2.104 -2.027 1.00 0.00 H new ATOM 176 N PRO A 14 -16.000 1.512 -4.326 1.00 0.00 N ATOM 177 CA PRO A 14 -14.927 1.633 -5.312 1.00 0.00 C ATOM 178 C PRO A 14 -13.977 2.779 -4.998 1.00 0.00 C ATOM 179 O PRO A 14 -12.764 2.608 -4.959 1.00 0.00 O ATOM 180 CB PRO A 14 -15.635 1.920 -6.638 1.00 0.00 C ATOM 181 CG PRO A 14 -17.055 2.351 -6.277 1.00 0.00 C ATOM 182 CD PRO A 14 -17.302 1.614 -4.965 1.00 0.00 C ATOM 0 HA PRO A 14 -14.322 0.726 -5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.119 2.704 -7.193 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.646 1.034 -7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.132 3.431 -6.156 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.773 2.064 -7.045 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -18.006 2.158 -4.336 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -17.730 0.628 -5.143 1.00 0.00 H new ATOM 190 N GLY A 15 -14.567 3.948 -4.779 1.00 0.00 N ATOM 191 CA GLY A 15 -13.880 5.176 -4.402 1.00 0.00 C ATOM 192 C GLY A 15 -12.875 4.976 -3.262 1.00 0.00 C ATOM 193 O GLY A 15 -11.783 5.540 -3.306 1.00 0.00 O ATOM 0 H GLY A 15 -15.576 4.071 -4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.359 5.576 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -14.617 5.921 -4.102 1.00 0.00 H new ATOM 197 N HIS A 16 -13.224 4.167 -2.251 1.00 0.00 N ATOM 198 CA HIS A 16 -12.303 3.825 -1.171 1.00 0.00 C ATOM 199 C HIS A 16 -11.421 2.655 -1.537 1.00 0.00 C ATOM 200 O HIS A 16 -10.290 2.619 -1.085 1.00 0.00 O ATOM 201 CB HIS A 16 -13.048 3.461 0.116 1.00 0.00 C ATOM 202 CG HIS A 16 -12.123 3.245 1.289 1.00 0.00 C ATOM 203 ND1 HIS A 16 -11.664 4.284 2.082 1.00 0.00 N ATOM 204 CD2 HIS A 16 -11.541 2.085 1.738 1.00 0.00 C ATOM 205 CE1 HIS A 16 -10.824 3.735 2.975 1.00 0.00 C ATOM 206 NE2 HIS A 16 -10.721 2.407 2.801 1.00 0.00 N ATOM 0 H HIS A 16 -14.145 3.738 -2.164 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.694 4.714 -1.009 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.754 4.255 0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.632 2.556 -0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.697 1.097 1.332 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.298 4.291 3.737 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.149 1.763 3.347 1.00 0.00 H new ATOM 215 N LYS A 17 -11.909 1.696 -2.319 1.00 0.00 N ATOM 216 CA LYS A 17 -11.091 0.599 -2.801 1.00 0.00 C ATOM 217 C LYS A 17 -9.918 1.147 -3.624 1.00 0.00 C ATOM 218 O LYS A 17 -8.848 0.544 -3.663 1.00 0.00 O ATOM 219 CB LYS A 17 -11.976 -0.370 -3.584 1.00 0.00 C ATOM 220 CG LYS A 17 -12.847 -1.235 -2.663 1.00 0.00 C ATOM 221 CD LYS A 17 -12.084 -2.460 -2.137 1.00 0.00 C ATOM 222 CE LYS A 17 -12.844 -3.169 -1.009 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.177 -3.636 -1.432 1.00 0.00 N ATOM 0 H LYS A 17 -12.879 1.662 -2.633 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.653 0.044 -1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.616 0.193 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.349 -1.015 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.193 -0.635 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.733 -1.565 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.914 -3.160 -2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.104 -2.149 -1.774 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.259 -4.020 -0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.952 -2.488 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.642 -4.123 -0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.754 -2.821 -1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.077 -4.294 -2.231 1.00 0.00 H new ATOM 237 N ALA A 18 -10.107 2.319 -4.239 1.00 0.00 N ATOM 238 CA ALA A 18 -9.076 3.038 -4.958 1.00 0.00 C ATOM 239 C ALA A 18 -8.083 3.622 -3.950 1.00 0.00 C ATOM 240 O ALA A 18 -6.876 3.528 -4.164 1.00 0.00 O ATOM 241 CB ALA A 18 -9.718 4.134 -5.814 1.00 0.00 C ATOM 0 H ALA A 18 -11.008 2.797 -4.245 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.536 2.366 -5.625 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.941 4.675 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.408 3.682 -6.526 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.262 4.826 -5.171 1.00 0.00 H new ATOM 247 N ARG A 19 -8.578 4.201 -2.842 1.00 0.00 N ATOM 248 CA ARG A 19 -7.707 4.791 -1.831 1.00 0.00 C ATOM 249 C ARG A 19 -6.911 3.715 -1.085 1.00 0.00 C ATOM 250 O ARG A 19 -5.732 3.898 -0.788 1.00 0.00 O ATOM 251 CB ARG A 19 -8.554 5.638 -0.872 1.00 0.00 C ATOM 252 CG ARG A 19 -7.677 6.439 0.100 1.00 0.00 C ATOM 253 CD ARG A 19 -8.517 7.368 0.982 1.00 0.00 C ATOM 254 NE ARG A 19 -9.177 8.415 0.190 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.945 9.395 0.695 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.163 9.483 2.015 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.499 10.292 -0.131 1.00 0.00 N ATOM 0 H ARG A 19 -9.574 4.269 -2.632 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.975 5.436 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.180 6.321 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.224 4.989 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.110 5.753 0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.953 7.027 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.269 6.785 1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.880 7.829 1.736 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.042 8.396 -0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.744 8.801 2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.748 10.232 2.387 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.337 10.228 -1.136 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.083 11.039 0.245 1.00 0.00 H new ATOM 271 N VAL A 20 -7.573 2.598 -0.778 1.00 0.00 N ATOM 272 CA VAL A 20 -7.054 1.493 0.005 1.00 0.00 C ATOM 273 C VAL A 20 -6.010 0.751 -0.820 1.00 0.00 C ATOM 274 O VAL A 20 -4.978 0.349 -0.283 1.00 0.00 O ATOM 275 CB VAL A 20 -8.222 0.628 0.539 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.574 -0.598 -0.298 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.947 0.191 1.982 1.00 0.00 C ATOM 0 H VAL A 20 -8.532 2.439 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.535 1.838 0.900 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.091 1.283 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.404 -1.130 0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.861 -0.283 -1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.709 -1.258 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.777 -0.416 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.028 -0.394 2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.840 1.072 2.615 1.00 0.00 H new ATOM 287 N LEU A 21 -6.258 0.613 -2.130 1.00 0.00 N ATOM 288 CA LEU A 21 -5.285 0.044 -3.035 1.00 0.00 C ATOM 289 C LEU A 21 -4.090 0.975 -3.025 1.00 0.00 C ATOM 290 O LEU A 21 -3.011 0.510 -2.705 1.00 0.00 O ATOM 291 CB LEU A 21 -5.819 -0.077 -4.468 1.00 0.00 C ATOM 292 CG LEU A 21 -4.711 -0.568 -5.425 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.456 -2.060 -5.210 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.091 -0.289 -6.877 1.00 0.00 C ATOM 0 H LEU A 21 -7.132 0.893 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.033 -0.965 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.659 -0.771 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.194 0.890 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.793 -0.023 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.673 -2.397 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.141 -2.231 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.372 -2.618 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.297 -0.642 -7.535 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.019 -0.808 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.228 0.783 -7.018 1.00 0.00 H new ATOM 306 N ALA A 22 -4.276 2.258 -3.372 1.00 0.00 N ATOM 307 CA ALA A 22 -3.204 3.244 -3.469 1.00 0.00 C ATOM 308 C ALA A 22 -2.275 3.201 -2.254 1.00 0.00 C ATOM 309 O ALA A 22 -1.054 3.254 -2.398 1.00 0.00 O ATOM 310 CB ALA A 22 -3.794 4.644 -3.661 1.00 0.00 C ATOM 0 H ALA A 22 -5.195 2.640 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.597 2.995 -4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.986 5.373 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.385 4.667 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.431 4.890 -2.811 1.00 0.00 H new ATOM 316 N GLU A 23 -2.864 3.057 -1.063 1.00 0.00 N ATOM 317 CA GLU A 23 -2.138 2.939 0.186 1.00 0.00 C ATOM 318 C GLU A 23 -1.279 1.688 0.201 1.00 0.00 C ATOM 319 O GLU A 23 -0.126 1.717 0.623 1.00 0.00 O ATOM 320 CB GLU A 23 -3.150 2.899 1.338 1.00 0.00 C ATOM 321 CG GLU A 23 -2.527 3.267 2.690 1.00 0.00 C ATOM 322 CD GLU A 23 -2.025 4.708 2.720 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.823 4.928 2.846 1.00 0.00 O ATOM 324 OE2 GLU A 23 -2.979 5.675 2.600 1.00 0.00 O ATOM 0 H GLU A 23 -3.877 3.020 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.475 3.797 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.968 3.586 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.581 1.900 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.265 3.125 3.479 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.699 2.591 2.903 1.00 0.00 H new ATOM 332 N ALA A 24 -1.870 0.583 -0.245 1.00 0.00 N ATOM 333 CA ALA A 24 -1.234 -0.715 -0.211 1.00 0.00 C ATOM 334 C ALA A 24 -0.178 -0.846 -1.287 1.00 0.00 C ATOM 335 O ALA A 24 0.847 -1.458 -1.031 1.00 0.00 O ATOM 336 CB ALA A 24 -2.264 -1.838 -0.355 1.00 0.00 C ATOM 0 H ALA A 24 -2.810 0.571 -0.641 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.748 -0.806 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.757 -2.803 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.982 -1.781 0.463 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.788 -1.732 -1.305 1.00 0.00 H new ATOM 342 N MET A 25 -0.402 -0.321 -2.492 1.00 0.00 N ATOM 343 CA MET A 25 0.552 -0.524 -3.560 1.00 0.00 C ATOM 344 C MET A 25 1.794 0.312 -3.283 1.00 0.00 C ATOM 345 O MET A 25 2.904 -0.162 -3.509 1.00 0.00 O ATOM 346 CB MET A 25 -0.076 -0.346 -4.942 1.00 0.00 C ATOM 347 CG MET A 25 -0.856 0.929 -5.259 1.00 0.00 C ATOM 348 SD MET A 25 0.067 2.489 -5.368 1.00 0.00 S ATOM 349 CE MET A 25 1.238 2.107 -6.696 1.00 0.00 C ATOM 0 H MET A 25 -1.220 0.235 -2.741 1.00 0.00 H new ATOM 0 HA MET A 25 0.880 -1.563 -3.581 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.725 -0.430 -5.677 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.748 -1.188 -5.106 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.370 0.778 -6.208 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.625 1.049 -4.496 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.714 3.026 -7.037 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.999 1.421 -6.324 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.707 1.644 -7.527 1.00 0.00 H new ATOM 359 N SER A 26 1.613 1.512 -2.717 1.00 0.00 N ATOM 360 CA SER A 26 2.724 2.341 -2.296 1.00 0.00 C ATOM 361 C SER A 26 3.499 1.653 -1.167 1.00 0.00 C ATOM 362 O SER A 26 4.709 1.821 -1.081 1.00 0.00 O ATOM 363 CB SER A 26 2.239 3.741 -1.904 1.00 0.00 C ATOM 364 OG SER A 26 1.310 3.689 -0.844 1.00 0.00 O ATOM 0 H SER A 26 0.696 1.923 -2.544 1.00 0.00 H new ATOM 0 HA SER A 26 3.412 2.469 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.092 4.354 -1.612 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.781 4.223 -2.767 1.00 0.00 H new ATOM 0 HG SER A 26 0.409 3.557 -1.205 1.00 0.00 H new ATOM 370 N GLN A 27 2.822 0.856 -0.329 1.00 0.00 N ATOM 371 CA GLN A 27 3.427 0.148 0.795 1.00 0.00 C ATOM 372 C GLN A 27 4.136 -1.142 0.365 1.00 0.00 C ATOM 373 O GLN A 27 5.184 -1.483 0.907 1.00 0.00 O ATOM 374 CB GLN A 27 2.328 -0.201 1.816 1.00 0.00 C ATOM 375 CG GLN A 27 2.871 -0.773 3.134 1.00 0.00 C ATOM 376 CD GLN A 27 3.884 0.144 3.816 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.513 0.990 4.626 1.00 0.00 O ATOM 378 NE2 GLN A 27 5.170 -0.030 3.502 1.00 0.00 N ATOM 0 H GLN A 27 1.820 0.686 -0.420 1.00 0.00 H new ATOM 0 HA GLN A 27 4.178 0.806 1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.746 0.695 2.031 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.646 -0.924 1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.039 -0.954 3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.338 -1.738 2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.437 -0.744 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.885 0.551 3.940 1.00 0.00 H new ATOM 387 N VAL A 28 3.540 -1.886 -0.568 1.00 0.00 N ATOM 388 CA VAL A 28 4.029 -3.172 -1.051 1.00 0.00 C ATOM 389 C VAL A 28 5.295 -2.922 -1.863 1.00 0.00 C ATOM 390 O VAL A 28 6.324 -3.559 -1.651 1.00 0.00 O ATOM 391 CB VAL A 28 2.929 -3.844 -1.890 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.443 -5.071 -2.656 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.747 -4.274 -1.009 1.00 0.00 C ATOM 0 H VAL A 28 2.674 -1.597 -1.022 1.00 0.00 H new ATOM 0 HA VAL A 28 4.272 -3.844 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 28 2.603 -3.096 -2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.627 -5.508 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.243 -4.769 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.824 -5.808 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.984 -4.746 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.093 -4.983 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.323 -3.399 -0.516 1.00 0.00 H new ATOM 403 N THR A 29 5.211 -1.956 -2.778 1.00 0.00 N ATOM 404 CA THR A 29 6.350 -1.510 -3.568 1.00 0.00 C ATOM 405 C THR A 29 7.449 -0.942 -2.675 1.00 0.00 C ATOM 406 O THR A 29 8.626 -1.144 -2.954 1.00 0.00 O ATOM 407 CB THR A 29 5.886 -0.567 -4.671 1.00 0.00 C ATOM 408 OG1 THR A 29 6.683 -0.706 -5.828 1.00 0.00 O ATOM 409 CG2 THR A 29 5.853 0.884 -4.249 1.00 0.00 C ATOM 0 H THR A 29 4.345 -1.461 -2.990 1.00 0.00 H new ATOM 0 HA THR A 29 6.806 -2.363 -4.071 1.00 0.00 H new ATOM 0 HB THR A 29 4.860 -0.861 -4.893 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.363 -0.091 -6.521 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.514 1.498 -5.083 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.169 1.003 -3.409 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.853 1.199 -3.950 1.00 0.00 H new ATOM 417 N ASN A 30 7.061 -0.261 -1.592 1.00 0.00 N ATOM 418 CA ASN A 30 8.004 0.234 -0.592 1.00 0.00 C ATOM 419 C ASN A 30 8.676 -0.943 0.112 1.00 0.00 C ATOM 420 O ASN A 30 9.869 -0.906 0.392 1.00 0.00 O ATOM 421 CB ASN A 30 7.321 1.118 0.452 1.00 0.00 C ATOM 422 CG ASN A 30 8.321 1.674 1.464 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.959 2.693 1.212 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.462 1.008 2.613 1.00 0.00 N ATOM 0 H ASN A 30 6.087 -0.039 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 30 8.746 0.838 -1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.812 1.943 -0.047 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.558 0.541 0.974 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.118 1.342 3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.914 0.165 2.785 1.00 0.00 H new ATOM 431 N SER A 31 7.906 -1.995 0.400 1.00 0.00 N ATOM 432 CA SER A 31 8.425 -3.190 1.048 1.00 0.00 C ATOM 433 C SER A 31 9.488 -3.830 0.155 1.00 0.00 C ATOM 434 O SER A 31 10.473 -4.354 0.664 1.00 0.00 O ATOM 435 CB SER A 31 7.298 -4.169 1.397 1.00 0.00 C ATOM 436 OG SER A 31 7.792 -5.188 2.240 1.00 0.00 O ATOM 0 H SER A 31 6.909 -2.037 0.189 1.00 0.00 H new ATOM 0 HA SER A 31 8.892 -2.912 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.484 -3.639 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.888 -4.605 0.486 1.00 0.00 H new ATOM 0 HG SER A 31 7.067 -5.810 2.461 1.00 0.00 H new ATOM 442 N ALA A 32 9.300 -3.754 -1.168 1.00 0.00 N ATOM 443 CA ALA A 32 10.279 -4.215 -2.146 1.00 0.00 C ATOM 444 C ALA A 32 11.407 -3.194 -2.340 1.00 0.00 C ATOM 445 O ALA A 32 12.524 -3.577 -2.675 1.00 0.00 O ATOM 446 CB ALA A 32 9.588 -4.569 -3.455 1.00 0.00 C ATOM 0 H ALA A 32 8.455 -3.367 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 32 10.750 -5.121 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.329 -4.912 -4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.860 -5.361 -3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.079 -3.689 -3.848 1.00 0.00 H new ATOM 452 N THR A 33 11.150 -1.898 -2.119 1.00 0.00 N ATOM 453 CA THR A 33 12.193 -0.878 -2.163 1.00 0.00 C ATOM 454 C THR A 33 13.152 -1.129 -1.011 1.00 0.00 C ATOM 455 O THR A 33 14.346 -0.889 -1.141 1.00 0.00 O ATOM 456 CB THR A 33 11.603 0.547 -2.130 1.00 0.00 C ATOM 457 OG1 THR A 33 12.133 1.289 -3.208 1.00 0.00 O ATOM 458 CG2 THR A 33 11.846 1.343 -0.834 1.00 0.00 C ATOM 0 H THR A 33 10.221 -1.535 -1.907 1.00 0.00 H new ATOM 0 HA THR A 33 12.736 -0.948 -3.106 1.00 0.00 H new ATOM 0 HB THR A 33 10.524 0.407 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.761 2.196 -3.195 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.389 2.329 -0.921 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.404 0.811 0.008 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.918 1.454 -0.671 1.00 0.00 H new ATOM 466 N ILE A 34 12.640 -1.630 0.117 1.00 0.00 N ATOM 467 CA ILE A 34 13.495 -2.011 1.215 1.00 0.00 C ATOM 468 C ILE A 34 14.423 -3.116 0.734 1.00 0.00 C ATOM 469 O ILE A 34 15.581 -3.105 1.117 1.00 0.00 O ATOM 470 CB ILE A 34 12.688 -2.392 2.464 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.248 -1.082 3.136 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.536 -3.262 3.404 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.464 -1.331 4.419 1.00 0.00 C ATOM 0 H ILE A 34 11.644 -1.776 0.281 1.00 0.00 H new ATOM 0 HA ILE A 34 14.102 -1.162 1.530 1.00 0.00 H new ATOM 0 HB ILE A 34 11.811 -2.984 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.127 -0.477 3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.634 -0.508 2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.950 -3.524 4.285 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.837 -4.172 2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.424 -2.708 3.710 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.174 -0.377 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.570 -1.913 4.192 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.086 -1.882 5.124 1.00 0.00 H new ATOM 485 N MET A 35 13.943 -4.044 -0.100 1.00 0.00 N ATOM 486 CA MET A 35 14.753 -5.153 -0.590 1.00 0.00 C ATOM 487 C MET A 35 15.882 -4.620 -1.463 1.00 0.00 C ATOM 488 O MET A 35 17.025 -5.053 -1.330 1.00 0.00 O ATOM 489 CB MET A 35 13.914 -6.157 -1.375 1.00 0.00 C ATOM 490 CG MET A 35 12.745 -6.662 -0.540 1.00 0.00 C ATOM 491 SD MET A 35 13.125 -7.576 0.983 1.00 0.00 S ATOM 492 CE MET A 35 14.017 -8.999 0.305 1.00 0.00 C ATOM 0 H MET A 35 12.985 -4.044 -0.451 1.00 0.00 H new ATOM 0 HA MET A 35 15.171 -5.672 0.272 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.540 -5.690 -2.286 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.537 -6.997 -1.680 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.130 -5.803 -0.271 1.00 0.00 H new ATOM 0 HG3 MET A 35 12.134 -7.305 -1.173 1.00 0.00 H new ATOM 0 HE1 MET A 35 14.211 -9.719 1.100 1.00 0.00 H new ATOM 0 HE2 MET A 35 13.415 -9.470 -0.472 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.963 -8.666 -0.121 1.00 0.00 H new ATOM 502 N MET A 36 15.552 -3.668 -2.347 1.00 0.00 N ATOM 503 CA MET A 36 16.509 -3.094 -3.278 1.00 0.00 C ATOM 504 C MET A 36 17.568 -2.295 -2.510 1.00 0.00 C ATOM 505 O MET A 36 18.747 -2.314 -2.854 1.00 0.00 O ATOM 506 CB MET A 36 15.736 -2.305 -4.350 1.00 0.00 C ATOM 507 CG MET A 36 15.656 -0.790 -4.153 1.00 0.00 C ATOM 508 SD MET A 36 17.055 0.184 -4.779 1.00 0.00 S ATOM 509 CE MET A 36 16.757 0.088 -6.564 1.00 0.00 C ATOM 0 H MET A 36 14.612 -3.280 -2.430 1.00 0.00 H new ATOM 0 HA MET A 36 17.072 -3.860 -3.812 1.00 0.00 H new ATOM 0 HB2 MET A 36 16.198 -2.500 -5.318 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.720 -2.698 -4.397 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.747 -0.431 -4.636 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.551 -0.590 -3.087 1.00 0.00 H new ATOM 0 HE1 MET A 36 17.458 0.739 -7.086 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.896 -0.939 -6.901 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.737 0.406 -6.780 1.00 0.00 H new ATOM 519 N GLN A 37 17.127 -1.635 -1.435 1.00 0.00 N ATOM 520 CA GLN A 37 17.899 -0.842 -0.510 1.00 0.00 C ATOM 521 C GLN A 37 18.779 -1.729 0.383 1.00 0.00 C ATOM 522 O GLN A 37 19.890 -1.331 0.723 1.00 0.00 O ATOM 523 CB GLN A 37 16.872 -0.007 0.261 1.00 0.00 C ATOM 524 CG GLN A 37 17.492 0.761 1.408 1.00 0.00 C ATOM 525 CD GLN A 37 16.536 1.796 1.998 1.00 0.00 C ATOM 526 OE1 GLN A 37 16.845 2.984 2.026 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.371 1.352 2.474 1.00 0.00 N ATOM 0 H GLN A 37 16.139 -1.651 -1.180 1.00 0.00 H new ATOM 0 HA GLN A 37 18.612 -0.186 -1.010 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.391 0.693 -0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.092 -0.663 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.794 0.063 2.188 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.396 1.261 1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.149 0.357 2.433 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.702 2.007 2.878 1.00 0.00 H new ATOM 536 N ARG A 38 18.325 -2.947 0.716 1.00 0.00 N ATOM 537 CA ARG A 38 19.062 -3.976 1.472 1.00 0.00 C ATOM 538 C ARG A 38 20.006 -4.765 0.558 1.00 0.00 C ATOM 539 O ARG A 38 20.125 -5.988 0.609 1.00 0.00 O ATOM 540 CB ARG A 38 18.060 -4.900 2.170 1.00 0.00 C ATOM 541 CG ARG A 38 18.323 -5.149 3.664 1.00 0.00 C ATOM 542 CD ARG A 38 17.358 -4.341 4.551 1.00 0.00 C ATOM 543 NE ARG A 38 17.536 -2.888 4.401 1.00 0.00 N ATOM 544 CZ ARG A 38 16.750 -1.947 4.958 1.00 0.00 C ATOM 545 NH1 ARG A 38 15.659 -2.279 5.669 1.00 0.00 N ATOM 546 NH2 ARG A 38 17.062 -0.653 4.801 1.00 0.00 N ATOM 0 H ARG A 38 17.390 -3.258 0.454 1.00 0.00 H new ATOM 0 HA ARG A 38 19.683 -3.491 2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 38 17.062 -4.475 2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 38 18.056 -5.860 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 38 18.214 -6.212 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 38 19.351 -4.878 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 38 16.331 -4.606 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 38 17.512 -4.617 5.594 1.00 0.00 H new ATOM 0 HE ARG A 38 18.318 -2.568 3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.412 -3.261 5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.078 -1.549 6.082 1.00 0.00 H new ATOM 0 HH21 ARG A 38 17.888 -0.389 4.264 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.473 0.068 5.219 1.00 0.00 H new ATOM 560 N GLY A 39 20.682 -3.992 -0.276 1.00 0.00 N ATOM 561 CA GLY A 39 21.597 -4.386 -1.331 1.00 0.00 C ATOM 562 C GLY A 39 22.332 -3.135 -1.795 1.00 0.00 C ATOM 563 O GLY A 39 23.562 -3.086 -1.761 1.00 0.00 O ATOM 0 H GLY A 39 20.594 -2.977 -0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.303 -5.132 -0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.053 -4.840 -2.159 1.00 0.00 H new ATOM 567 N ASN A 40 21.559 -2.109 -2.181 1.00 0.00 N ATOM 568 CA ASN A 40 22.047 -0.788 -2.552 1.00 0.00 C ATOM 569 C ASN A 40 22.346 -0.009 -1.265 1.00 0.00 C ATOM 570 O ASN A 40 21.717 1.001 -0.955 1.00 0.00 O ATOM 571 CB ASN A 40 21.000 -0.106 -3.445 1.00 0.00 C ATOM 572 CG ASN A 40 21.498 1.211 -4.037 1.00 0.00 C ATOM 573 OD1 ASN A 40 22.660 1.328 -4.418 1.00 0.00 O ATOM 574 ND2 ASN A 40 20.615 2.208 -4.124 1.00 0.00 N ATOM 0 H ASN A 40 20.544 -2.187 -2.243 1.00 0.00 H new ATOM 0 HA ASN A 40 22.971 -0.838 -3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 40 20.723 -0.782 -4.254 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.098 0.080 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.897 3.106 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.659 2.072 -3.797 1.00 0.00 H new ATOM 581 N PHE A 41 23.318 -0.535 -0.514 1.00 0.00 N ATOM 582 CA PHE A 41 23.777 -0.116 0.799 1.00 0.00 C ATOM 583 C PHE A 41 25.041 -0.918 1.089 1.00 0.00 C ATOM 584 O PHE A 41 26.107 -0.365 1.342 1.00 0.00 O ATOM 585 CB PHE A 41 22.709 -0.459 1.840 1.00 0.00 C ATOM 586 CG PHE A 41 23.185 -0.422 3.283 1.00 0.00 C ATOM 587 CD1 PHE A 41 24.030 0.614 3.731 1.00 0.00 C ATOM 588 CD2 PHE A 41 22.897 -1.503 4.139 1.00 0.00 C ATOM 589 CE1 PHE A 41 24.595 0.556 5.016 1.00 0.00 C ATOM 590 CE2 PHE A 41 23.448 -1.548 5.431 1.00 0.00 C ATOM 591 CZ PHE A 41 24.302 -0.521 5.868 1.00 0.00 C ATOM 0 H PHE A 41 23.848 -1.340 -0.848 1.00 0.00 H new ATOM 0 HA PHE A 41 23.968 0.957 0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 41 21.878 0.237 1.729 1.00 0.00 H new ATOM 0 HB3 PHE A 41 22.321 -1.455 1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 41 24.243 1.453 3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 41 22.251 -2.300 3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 41 25.256 1.342 5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 41 23.215 -2.372 6.089 1.00 0.00 H new ATOM 0 HZ PHE A 41 24.732 -0.560 6.858 1.00 0.00 H new ATOM 601 N ARG A 42 24.884 -2.243 1.041 1.00 0.00 N ATOM 602 CA ARG A 42 25.952 -3.221 1.172 1.00 0.00 C ATOM 603 C ARG A 42 27.012 -2.992 0.101 1.00 0.00 C ATOM 604 O ARG A 42 28.209 -3.035 0.373 1.00 0.00 O ATOM 605 CB ARG A 42 25.349 -4.616 1.022 1.00 0.00 C ATOM 606 CG ARG A 42 26.344 -5.713 1.423 1.00 0.00 C ATOM 607 CD ARG A 42 25.670 -7.076 1.620 1.00 0.00 C ATOM 608 NE ARG A 42 24.906 -7.499 0.435 1.00 0.00 N ATOM 609 CZ ARG A 42 23.570 -7.424 0.281 1.00 0.00 C ATOM 610 NH1 ARG A 42 22.784 -6.903 1.234 1.00 0.00 N ATOM 611 NH2 ARG A 42 23.012 -7.873 -0.850 1.00 0.00 N ATOM 0 H ARG A 42 23.970 -2.675 0.904 1.00 0.00 H new ATOM 0 HA ARG A 42 26.427 -3.122 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.454 -4.694 1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 42 25.037 -4.768 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 42 27.113 -5.799 0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 42 26.846 -5.423 2.346 1.00 0.00 H new ATOM 0 HD2 ARG A 42 26.429 -7.825 1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 42 25.003 -7.028 2.481 1.00 0.00 H new ATOM 0 HE ARG A 42 25.439 -7.886 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 42 23.195 -6.552 2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 42 21.775 -6.857 1.094 1.00 0.00 H new ATOM 0 HH21 ARG A 42 23.598 -8.268 -1.586 1.00 0.00 H new ATOM 0 HH22 ARG A 42 22.001 -7.820 -0.976 1.00 0.00 H new ATOM 625 N ASN A 43 26.539 -2.750 -1.122 1.00 0.00 N ATOM 626 CA ASN A 43 27.364 -2.435 -2.274 1.00 0.00 C ATOM 627 C ASN A 43 28.072 -1.102 -2.049 1.00 0.00 C ATOM 628 O ASN A 43 29.290 -1.004 -2.173 1.00 0.00 O ATOM 629 CB ASN A 43 26.466 -2.388 -3.515 1.00 0.00 C ATOM 630 CG ASN A 43 27.261 -2.045 -4.772 1.00 0.00 C ATOM 631 OD1 ASN A 43 27.175 -0.927 -5.275 1.00 0.00 O ATOM 632 ND2 ASN A 43 28.038 -3.002 -5.280 1.00 0.00 N ATOM 0 H ASN A 43 25.542 -2.770 -1.338 1.00 0.00 H new ATOM 0 HA ASN A 43 28.130 -3.197 -2.420 1.00 0.00 H new ATOM 0 HB2 ASN A 43 25.975 -3.352 -3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 43 25.680 -1.648 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 43 28.590 -2.819 -6.118 1.00 0.00 H new ATOM 0 HD22 ASN A 43 28.080 -3.917 -4.831 1.00 0.00 H new ATOM 639 N GLN A 44 27.272 -0.089 -1.709 1.00 0.00 N ATOM 640 CA GLN A 44 27.671 1.289 -1.522 1.00 0.00 C ATOM 641 C GLN A 44 28.774 1.447 -0.485 1.00 0.00 C ATOM 642 O GLN A 44 29.704 2.234 -0.647 1.00 0.00 O ATOM 643 CB GLN A 44 26.482 2.121 -1.034 1.00 0.00 C ATOM 644 CG GLN A 44 25.289 2.039 -1.974 1.00 0.00 C ATOM 645 CD GLN A 44 24.242 3.103 -1.642 1.00 0.00 C ATOM 646 OE1 GLN A 44 24.221 3.641 -0.537 1.00 0.00 O ATOM 647 NE2 GLN A 44 23.371 3.418 -2.600 1.00 0.00 N ATOM 0 H GLN A 44 26.274 -0.227 -1.550 1.00 0.00 H new ATOM 0 HA GLN A 44 28.036 1.629 -2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 44 26.184 1.777 -0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 44 26.789 3.162 -0.931 1.00 0.00 H new ATOM 0 HG2 GLN A 44 25.625 2.166 -3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.838 1.049 -1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.418 2.951 -3.506 1.00 0.00 H new ATOM 0 HE22 GLN A 44 22.657 4.126 -2.428 1.00 0.00 H new ATOM 656 N ARG A 45 28.585 0.718 0.613 1.00 0.00 N ATOM 657 CA ARG A 45 29.373 0.726 1.814 1.00 0.00 C ATOM 658 C ARG A 45 29.312 2.122 2.433 1.00 0.00 C ATOM 659 O ARG A 45 30.331 2.765 2.678 1.00 0.00 O ATOM 660 CB ARG A 45 30.771 0.206 1.490 1.00 0.00 C ATOM 661 CG ARG A 45 31.385 -0.429 2.732 1.00 0.00 C ATOM 662 CD ARG A 45 30.741 -1.743 3.202 1.00 0.00 C ATOM 663 NE ARG A 45 30.444 -2.650 2.087 1.00 0.00 N ATOM 664 CZ ARG A 45 31.337 -3.373 1.392 1.00 0.00 C ATOM 665 NH1 ARG A 45 32.632 -3.395 1.738 1.00 0.00 N ATOM 666 NH2 ARG A 45 30.916 -4.075 0.331 1.00 0.00 N ATOM 0 H ARG A 45 27.810 0.057 0.676 1.00 0.00 H new ATOM 0 HA ARG A 45 28.984 0.053 2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.719 -0.526 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.401 1.023 1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 45 32.441 -0.614 2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 45 31.333 0.291 3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 45 31.409 -2.241 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 45 29.820 -1.521 3.741 1.00 0.00 H new ATOM 0 HE ARG A 45 29.465 -2.740 1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 45 32.954 -2.856 2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 45 33.295 -3.950 1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 45 29.932 -4.054 0.064 1.00 0.00 H new ATOM 0 HH22 ARG A 45 31.580 -4.630 -0.209 1.00 0.00 H new ATOM 680 N LYS A 46 28.083 2.605 2.643 1.00 0.00 N ATOM 681 CA LYS A 46 27.741 3.909 3.103 1.00 0.00 C ATOM 682 C LYS A 46 26.964 3.707 4.397 1.00 0.00 C ATOM 683 O LYS A 46 27.383 3.004 5.315 1.00 0.00 O ATOM 684 CB LYS A 46 27.022 4.541 1.890 1.00 0.00 C ATOM 685 CG LYS A 46 26.974 6.074 1.939 1.00 0.00 C ATOM 686 CD LYS A 46 28.026 6.749 1.043 1.00 0.00 C ATOM 687 CE LYS A 46 29.488 6.546 1.474 1.00 0.00 C ATOM 688 NZ LYS A 46 30.042 5.239 1.066 1.00 0.00 N ATOM 0 H LYS A 46 27.255 2.033 2.476 1.00 0.00 H new ATOM 0 HA LYS A 46 28.536 4.600 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.527 4.230 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.004 4.155 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 46 25.982 6.409 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.121 6.402 2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 46 27.909 6.372 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 46 27.819 7.819 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 46 30.099 7.341 1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 46 29.556 6.639 2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 31.012 5.368 0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 30.053 4.596 1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 29.451 4.831 0.313 1.00 0.00 H new ATOM 702 N ILE A 47 25.824 4.355 4.406 1.00 0.00 N ATOM 703 CA ILE A 47 24.769 4.355 5.410 1.00 0.00 C ATOM 704 C ILE A 47 23.422 4.063 4.741 1.00 0.00 C ATOM 705 O ILE A 47 23.330 4.039 3.513 1.00 0.00 O ATOM 706 CB ILE A 47 24.756 5.692 6.178 1.00 0.00 C ATOM 707 CG1 ILE A 47 24.471 6.887 5.248 1.00 0.00 C ATOM 708 CG2 ILE A 47 26.081 5.874 6.933 1.00 0.00 C ATOM 709 CD1 ILE A 47 24.309 8.203 6.014 1.00 0.00 C ATOM 0 H ILE A 47 25.579 4.965 3.626 1.00 0.00 H new ATOM 0 HA ILE A 47 24.959 3.568 6.140 1.00 0.00 H new ATOM 0 HB ILE A 47 23.942 5.660 6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 47 25.285 6.986 4.530 1.00 0.00 H new ATOM 0 HG13 ILE A 47 23.564 6.690 4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 47 26.065 6.821 7.473 1.00 0.00 H new ATOM 0 HG22 ILE A 47 26.212 5.055 7.640 1.00 0.00 H new ATOM 0 HG23 ILE A 47 26.907 5.876 6.222 1.00 0.00 H new ATOM 0 HD11 ILE A 47 24.110 9.011 5.310 1.00 0.00 H new ATOM 0 HD12 ILE A 47 23.477 8.117 6.713 1.00 0.00 H new ATOM 0 HD13 ILE A 47 25.225 8.419 6.565 1.00 0.00 H new ATOM 721 N VAL A 48 22.381 3.848 5.553 1.00 0.00 N ATOM 722 CA VAL A 48 21.017 3.613 5.101 1.00 0.00 C ATOM 723 C VAL A 48 20.045 4.017 6.212 1.00 0.00 C ATOM 724 O VAL A 48 20.452 3.925 7.392 1.00 0.00 O ATOM 725 CB VAL A 48 20.848 2.144 4.667 1.00 0.00 C ATOM 726 CG1 VAL A 48 20.984 1.160 5.837 1.00 0.00 C ATOM 727 CG2 VAL A 48 19.511 1.915 3.958 1.00 0.00 C ATOM 728 OXT VAL A 48 18.912 4.414 5.863 1.00 0.00 O ATOM 0 H VAL A 48 22.473 3.833 6.569 1.00 0.00 H new ATOM 0 HA VAL A 48 20.795 4.225 4.227 1.00 0.00 H new ATOM 0 HB VAL A 48 21.661 1.948 3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 48 20.856 0.141 5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 48 21.972 1.263 6.286 1.00 0.00 H new ATOM 0 HG13 VAL A 48 20.221 1.376 6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 48 19.428 0.868 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 48 18.693 2.170 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 48 19.458 2.544 3.069 1.00 0.00 H new TER 738 VAL A 48