USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 39 ASN : amide:sc= -1.08 K(o=-1.1,f=-1.9) USER MOD Set 1.2: A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0.0468 (180deg=0.0468) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -34:sc= 1.01 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.00502 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.846 USER MOD Single : A 25 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.087) USER MOD Single : A 26 SER OG : rot 62:sc= 0.462 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.677 F(o=-2!,f=-0.68) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= -0.92 (180deg=-4.04!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 158:sc= -1.12 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.549 -10.492 -10.120 1.00 0.00 N ATOM 2 CA ASN A 1 3.165 -10.056 -10.441 1.00 0.00 C ATOM 3 C ASN A 1 2.159 -10.647 -9.458 1.00 0.00 C ATOM 4 O ASN A 1 1.982 -11.863 -9.391 1.00 0.00 O ATOM 5 CB ASN A 1 2.833 -10.501 -11.868 1.00 0.00 C ATOM 6 CG ASN A 1 3.127 -9.423 -12.893 1.00 0.00 C ATOM 7 OD1 ASN A 1 2.301 -8.543 -13.139 1.00 0.00 O ATOM 8 ND2 ASN A 1 4.306 -9.488 -13.500 1.00 0.00 N ATOM 0 H1 ASN A 1 5.212 -10.075 -10.804 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.798 -10.177 -9.161 1.00 0.00 H new ATOM 0 H3 ASN A 1 4.607 -11.529 -10.170 1.00 0.00 H new ATOM 0 HA ASN A 1 3.103 -8.971 -10.361 1.00 0.00 H new ATOM 0 HB2 ASN A 1 3.408 -11.395 -12.110 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.779 -10.775 -11.924 1.00 0.00 H new ATOM 0 HD21 ASN A 1 4.558 -8.791 -14.201 1.00 0.00 H new ATOM 0 HD22 ASN A 1 4.960 -10.235 -13.265 1.00 0.00 H new ATOM 17 N GLU A 2 1.500 -9.777 -8.697 1.00 0.00 N ATOM 18 CA GLU A 2 0.510 -10.212 -7.719 1.00 0.00 C ATOM 19 C GLU A 2 1.156 -11.061 -6.628 1.00 0.00 C ATOM 20 O GLU A 2 1.829 -12.051 -6.914 1.00 0.00 O ATOM 21 CB GLU A 2 -0.604 -11.004 -8.404 1.00 0.00 C ATOM 22 CG GLU A 2 -1.984 -10.742 -7.822 1.00 0.00 C ATOM 23 CD GLU A 2 -3.099 -11.267 -8.706 1.00 0.00 C ATOM 24 OE1 GLU A 2 -3.412 -10.608 -9.720 1.00 0.00 O ATOM 25 OE2 GLU A 2 -3.659 -12.336 -8.383 1.00 0.00 O ATOM 0 H GLU A 2 1.635 -8.767 -8.740 1.00 0.00 H new ATOM 0 HA GLU A 2 0.082 -9.323 -7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.614 -10.757 -9.466 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.382 -12.068 -8.326 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.054 -11.208 -6.839 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.115 -9.670 -7.676 1.00 0.00 H new ATOM 32 N LYS A 3 0.943 -10.669 -5.376 1.00 0.00 N ATOM 33 CA LYS A 3 1.500 -11.393 -4.241 1.00 0.00 C ATOM 34 C LYS A 3 0.425 -12.222 -3.546 1.00 0.00 C ATOM 35 O LYS A 3 0.471 -13.452 -3.558 1.00 0.00 O ATOM 36 CB LYS A 3 2.131 -10.416 -3.248 1.00 0.00 C ATOM 37 CG LYS A 3 3.462 -10.890 -2.691 1.00 0.00 C ATOM 38 CD LYS A 3 3.947 -9.990 -1.565 1.00 0.00 C ATOM 39 CE LYS A 3 4.710 -8.789 -2.102 1.00 0.00 C ATOM 40 NZ LYS A 3 5.798 -8.365 -1.178 1.00 0.00 N ATOM 0 H LYS A 3 0.387 -9.852 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 3 2.270 -12.069 -4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.274 -9.454 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.439 -10.252 -2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.361 -11.911 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.205 -10.910 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.095 -9.648 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.589 -10.560 -0.893 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.135 -9.034 -3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.020 -7.959 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.294 -7.544 -1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.390 -8.107 -0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.471 -9.148 -1.051 1.00 0.00 H new ATOM 54 N SER A 4 -0.542 -11.539 -2.943 1.00 0.00 N ATOM 55 CA SER A 4 -1.631 -12.210 -2.242 1.00 0.00 C ATOM 56 C SER A 4 -2.952 -11.481 -2.467 1.00 0.00 C ATOM 57 O SER A 4 -3.871 -12.018 -3.086 1.00 0.00 O ATOM 58 CB SER A 4 -1.330 -12.292 -0.745 1.00 0.00 C ATOM 59 OG SER A 4 0.006 -12.702 -0.515 1.00 0.00 O ATOM 0 H SER A 4 -0.594 -10.520 -2.926 1.00 0.00 H new ATOM 0 HA SER A 4 -1.719 -13.220 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.500 -11.319 -0.283 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.016 -12.994 -0.271 1.00 0.00 H new ATOM 0 HG SER A 4 0.174 -12.745 0.450 1.00 0.00 H new ATOM 65 N GLY A 5 -3.040 -10.255 -1.962 1.00 0.00 N ATOM 66 CA GLY A 5 -4.249 -9.473 -2.120 1.00 0.00 C ATOM 67 C GLY A 5 -4.147 -8.479 -3.257 1.00 0.00 C ATOM 68 O GLY A 5 -3.699 -8.818 -4.352 1.00 0.00 O ATOM 0 H GLY A 5 -2.294 -9.790 -1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.091 -10.142 -2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.458 -8.940 -1.192 1.00 0.00 H new ATOM 72 N SER A 6 -4.562 -7.248 -2.993 1.00 0.00 N ATOM 73 CA SER A 6 -4.519 -6.195 -3.995 1.00 0.00 C ATOM 74 C SER A 6 -4.327 -4.831 -3.338 1.00 0.00 C ATOM 75 O SER A 6 -3.985 -4.739 -2.159 1.00 0.00 O ATOM 76 CB SER A 6 -5.804 -6.202 -4.826 1.00 0.00 C ATOM 77 OG SER A 6 -6.883 -5.636 -4.100 1.00 0.00 O ATOM 0 H SER A 6 -4.933 -6.954 -2.090 1.00 0.00 H new ATOM 0 HA SER A 6 -3.671 -6.383 -4.653 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.648 -5.642 -5.748 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.050 -7.224 -5.112 1.00 0.00 H new ATOM 0 HG SER A 6 -6.786 -5.851 -3.149 1.00 0.00 H new ATOM 83 N CYS A 7 -4.554 -3.778 -4.112 1.00 0.00 N ATOM 84 CA CYS A 7 -4.412 -2.412 -3.620 1.00 0.00 C ATOM 85 C CYS A 7 -5.542 -2.062 -2.653 1.00 0.00 C ATOM 86 O CYS A 7 -6.704 -2.383 -2.905 1.00 0.00 O ATOM 87 CB CYS A 7 -4.406 -1.431 -4.796 1.00 0.00 C ATOM 88 SG CYS A 7 -4.224 0.317 -4.313 1.00 0.00 S ATOM 0 H CYS A 7 -4.839 -3.844 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.466 -2.336 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.592 -1.696 -5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.334 -1.547 -5.355 1.00 0.00 H new ATOM 93 N PRO A 8 -5.221 -1.397 -1.528 1.00 0.00 N ATOM 94 CA PRO A 8 -6.224 -1.011 -0.529 1.00 0.00 C ATOM 95 C PRO A 8 -7.142 0.098 -1.031 1.00 0.00 C ATOM 96 O PRO A 8 -6.714 0.988 -1.765 1.00 0.00 O ATOM 97 CB PRO A 8 -5.381 -0.515 0.649 1.00 0.00 C ATOM 98 CG PRO A 8 -4.101 -0.065 0.037 1.00 0.00 C ATOM 99 CD PRO A 8 -3.862 -0.971 -1.139 1.00 0.00 C ATOM 0 HA PRO A 8 -6.887 -1.838 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.877 0.301 1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.214 -1.308 1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.165 0.976 -0.279 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.282 -0.131 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.357 -0.449 -1.952 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.236 -1.822 -0.869 1.00 0.00 H new ATOM 107 N ASP A 9 -8.409 0.037 -0.630 1.00 0.00 N ATOM 108 CA ASP A 9 -9.388 1.036 -1.041 1.00 0.00 C ATOM 109 C ASP A 9 -9.820 1.897 0.142 1.00 0.00 C ATOM 110 O ASP A 9 -9.362 1.698 1.268 1.00 0.00 O ATOM 111 CB ASP A 9 -10.610 0.357 -1.663 1.00 0.00 C ATOM 112 CG ASP A 9 -11.199 1.159 -2.807 1.00 0.00 C ATOM 113 OD1 ASP A 9 -10.445 1.923 -3.447 1.00 0.00 O ATOM 114 OD2 ASP A 9 -12.414 1.024 -3.062 1.00 0.00 O ATOM 0 H ASP A 9 -8.780 -0.693 -0.022 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.919 1.681 -1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.328 -0.632 -2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.371 0.211 -0.896 1.00 0.00 H new ATOM 119 N MET A 10 -10.705 2.854 -0.121 1.00 0.00 N ATOM 120 CA MET A 10 -11.202 3.750 0.920 1.00 0.00 C ATOM 121 C MET A 10 -10.081 4.622 1.483 1.00 0.00 C ATOM 122 O MET A 10 -10.230 5.224 2.547 1.00 0.00 O ATOM 123 CB MET A 10 -11.853 2.945 2.046 1.00 0.00 C ATOM 124 CG MET A 10 -12.909 3.719 2.816 1.00 0.00 C ATOM 125 SD MET A 10 -13.319 2.954 4.396 1.00 0.00 S ATOM 126 CE MET A 10 -15.106 2.893 4.288 1.00 0.00 C ATOM 0 H MET A 10 -11.094 3.030 -1.048 1.00 0.00 H new ATOM 0 HA MET A 10 -11.948 4.404 0.469 1.00 0.00 H new ATOM 0 HB2 MET A 10 -12.307 2.048 1.624 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.079 2.615 2.739 1.00 0.00 H new ATOM 0 HG2 MET A 10 -12.554 4.735 2.990 1.00 0.00 H new ATOM 0 HG3 MET A 10 -13.811 3.796 2.209 1.00 0.00 H new ATOM 0 HE1 MET A 10 -15.510 2.443 5.195 1.00 0.00 H new ATOM 0 HE2 MET A 10 -15.499 3.904 4.178 1.00 0.00 H new ATOM 0 HE3 MET A 10 -15.398 2.295 3.425 1.00 0.00 H new ATOM 136 N SER A 11 -8.958 4.684 0.770 1.00 0.00 N ATOM 137 CA SER A 11 -7.818 5.476 1.199 1.00 0.00 C ATOM 138 C SER A 11 -8.231 6.904 1.547 1.00 0.00 C ATOM 139 O SER A 11 -9.398 7.273 1.418 1.00 0.00 O ATOM 140 CB SER A 11 -6.746 5.496 0.109 1.00 0.00 C ATOM 141 OG SER A 11 -7.330 5.608 -1.178 1.00 0.00 O ATOM 0 H SER A 11 -8.818 4.191 -0.112 1.00 0.00 H new ATOM 0 HA SER A 11 -7.411 5.012 2.097 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.067 6.332 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.150 4.585 0.164 1.00 0.00 H new ATOM 0 HG SER A 11 -6.624 5.620 -1.858 1.00 0.00 H new ATOM 147 N MET A 12 -7.263 7.705 1.984 1.00 0.00 N ATOM 148 CA MET A 12 -7.524 9.093 2.345 1.00 0.00 C ATOM 149 C MET A 12 -6.652 10.040 1.522 1.00 0.00 C ATOM 150 O MET A 12 -5.496 9.734 1.229 1.00 0.00 O ATOM 151 CB MET A 12 -7.269 9.309 3.839 1.00 0.00 C ATOM 152 CG MET A 12 -8.322 10.170 4.517 1.00 0.00 C ATOM 153 SD MET A 12 -8.465 9.831 6.282 1.00 0.00 S ATOM 154 CE MET A 12 -10.045 10.591 6.647 1.00 0.00 C ATOM 0 H MET A 12 -6.291 7.416 2.096 1.00 0.00 H new ATOM 0 HA MET A 12 -8.570 9.311 2.129 1.00 0.00 H new ATOM 0 HB2 MET A 12 -7.229 8.340 4.336 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.292 9.775 3.969 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.074 11.222 4.372 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.287 10.001 4.039 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.274 10.464 7.705 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.001 11.654 6.410 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.823 10.118 6.048 1.00 0.00 H new ATOM 164 N PRO A 13 -7.195 11.208 1.135 1.00 0.00 N ATOM 165 CA PRO A 13 -6.456 12.196 0.341 1.00 0.00 C ATOM 166 C PRO A 13 -5.308 12.826 1.123 1.00 0.00 C ATOM 167 O PRO A 13 -5.525 13.653 2.009 1.00 0.00 O ATOM 168 CB PRO A 13 -7.514 13.249 0.002 1.00 0.00 C ATOM 169 CG PRO A 13 -8.543 13.114 1.070 1.00 0.00 C ATOM 170 CD PRO A 13 -8.566 11.658 1.439 1.00 0.00 C ATOM 0 HA PRO A 13 -5.990 11.746 -0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.085 14.251 -0.009 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.943 13.075 -0.985 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.294 13.732 1.933 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.520 13.442 0.715 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.813 11.514 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -9.307 11.108 0.859 1.00 0.00 H new ATOM 178 N ILE A 14 -4.085 12.427 0.789 1.00 0.00 N ATOM 179 CA ILE A 14 -2.900 12.949 1.459 1.00 0.00 C ATOM 180 C ILE A 14 -2.234 14.043 0.624 1.00 0.00 C ATOM 181 O ILE A 14 -2.096 13.907 -0.590 1.00 0.00 O ATOM 182 CB ILE A 14 -1.874 11.832 1.729 1.00 0.00 C ATOM 183 CG1 ILE A 14 -2.556 10.630 2.386 1.00 0.00 C ATOM 184 CG2 ILE A 14 -0.742 12.349 2.604 1.00 0.00 C ATOM 185 CD1 ILE A 14 -3.253 10.967 3.687 1.00 0.00 C ATOM 0 H ILE A 14 -3.889 11.743 0.058 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.230 13.369 2.409 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.452 11.511 0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.284 10.211 1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.811 9.857 2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.026 11.547 2.785 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.241 13.176 2.100 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.146 12.696 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.714 10.068 4.096 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.526 11.358 4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.022 11.718 3.504 1.00 0.00 H new ATOM 197 N PRO A 15 -1.812 15.149 1.266 1.00 0.00 N ATOM 198 CA PRO A 15 -1.160 16.263 0.567 1.00 0.00 C ATOM 199 C PRO A 15 0.248 15.907 0.095 1.00 0.00 C ATOM 200 O PRO A 15 0.954 15.141 0.750 1.00 0.00 O ATOM 201 CB PRO A 15 -1.105 17.363 1.628 1.00 0.00 C ATOM 202 CG PRO A 15 -1.097 16.634 2.926 1.00 0.00 C ATOM 203 CD PRO A 15 -1.935 15.403 2.715 1.00 0.00 C ATOM 0 HA PRO A 15 -1.699 16.549 -0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.213 17.979 1.514 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.964 18.029 1.553 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.081 16.369 3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.507 17.253 3.724 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.568 14.562 3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.972 15.568 3.007 1.00 0.00 H new ATOM 211 N PRO A 16 0.678 16.460 -1.055 1.00 0.00 N ATOM 212 CA PRO A 16 2.011 16.195 -1.607 1.00 0.00 C ATOM 213 C PRO A 16 3.122 16.480 -0.601 1.00 0.00 C ATOM 214 O PRO A 16 4.202 15.893 -0.671 1.00 0.00 O ATOM 215 CB PRO A 16 2.108 17.160 -2.792 1.00 0.00 C ATOM 216 CG PRO A 16 0.696 17.435 -3.177 1.00 0.00 C ATOM 217 CD PRO A 16 -0.096 17.387 -1.901 1.00 0.00 C ATOM 0 HA PRO A 16 2.134 15.147 -1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.628 18.077 -2.514 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.664 16.717 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.605 18.409 -3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.334 16.694 -3.889 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.182 18.373 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.110 17.025 -2.071 1.00 0.00 H new ATOM 225 N LEU A 17 2.850 17.386 0.333 1.00 0.00 N ATOM 226 CA LEU A 17 3.827 17.751 1.351 1.00 0.00 C ATOM 227 C LEU A 17 3.738 16.818 2.555 1.00 0.00 C ATOM 228 O LEU A 17 2.663 16.615 3.117 1.00 0.00 O ATOM 229 CB LEU A 17 3.610 19.198 1.799 1.00 0.00 C ATOM 230 CG LEU A 17 4.806 19.848 2.495 1.00 0.00 C ATOM 231 CD1 LEU A 17 5.686 20.567 1.485 1.00 0.00 C ATOM 232 CD2 LEU A 17 4.336 20.810 3.576 1.00 0.00 C ATOM 0 H LEU A 17 1.961 17.881 0.405 1.00 0.00 H new ATOM 0 HA LEU A 17 4.821 17.655 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.348 19.797 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.755 19.228 2.475 1.00 0.00 H new ATOM 0 HG LEU A 17 5.397 19.063 2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.532 21.023 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.052 19.853 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.106 21.341 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.201 21.263 4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.721 21.590 3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.749 20.267 4.316 1.00 0.00 H new ATOM 244 N GLY A 18 4.878 16.256 2.946 1.00 0.00 N ATOM 245 CA GLY A 18 4.910 15.354 4.082 1.00 0.00 C ATOM 246 C GLY A 18 5.121 13.912 3.675 1.00 0.00 C ATOM 247 O GLY A 18 5.804 13.155 4.365 1.00 0.00 O ATOM 0 H GLY A 18 5.780 16.410 2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.709 15.657 4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.974 15.438 4.635 1.00 0.00 H new ATOM 251 N ILE A 19 4.533 13.535 2.551 1.00 0.00 N ATOM 252 CA ILE A 19 4.652 12.175 2.039 1.00 0.00 C ATOM 253 C ILE A 19 4.456 12.139 0.527 1.00 0.00 C ATOM 254 O ILE A 19 3.341 12.297 0.033 1.00 0.00 O ATOM 255 CB ILE A 19 3.628 11.228 2.697 1.00 0.00 C ATOM 256 CG1 ILE A 19 3.661 11.375 4.221 1.00 0.00 C ATOM 257 CG2 ILE A 19 3.907 9.786 2.292 1.00 0.00 C ATOM 258 CD1 ILE A 19 2.744 10.412 4.944 1.00 0.00 C ATOM 0 H ILE A 19 3.965 14.154 1.972 1.00 0.00 H new ATOM 0 HA ILE A 19 5.658 11.835 2.285 1.00 0.00 H new ATOM 0 HB ILE A 19 2.631 11.499 2.350 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.682 11.222 4.570 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.383 12.395 4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.177 9.128 2.763 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.834 9.692 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.910 9.505 2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.820 10.575 6.019 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.716 10.579 4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.035 9.388 4.710 1.00 0.00 H new ATOM 270 N CYS A 20 5.547 11.928 -0.202 1.00 0.00 N ATOM 271 CA CYS A 20 5.494 11.868 -1.658 1.00 0.00 C ATOM 272 C CYS A 20 6.843 11.444 -2.234 1.00 0.00 C ATOM 273 O CYS A 20 7.758 12.258 -2.361 1.00 0.00 O ATOM 274 CB CYS A 20 5.084 13.227 -2.231 1.00 0.00 C ATOM 275 SG CYS A 20 3.841 13.129 -3.561 1.00 0.00 S ATOM 0 H CYS A 20 6.479 11.796 0.192 1.00 0.00 H new ATOM 0 HA CYS A 20 4.749 11.124 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.690 13.845 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.972 13.731 -2.614 1.00 0.00 H new ATOM 280 N LYS A 21 6.958 10.165 -2.579 1.00 0.00 N ATOM 281 CA LYS A 21 8.194 9.634 -3.142 1.00 0.00 C ATOM 282 C LYS A 21 8.030 8.168 -3.531 1.00 0.00 C ATOM 283 O LYS A 21 7.708 7.324 -2.694 1.00 0.00 O ATOM 284 CB LYS A 21 9.339 9.780 -2.137 1.00 0.00 C ATOM 285 CG LYS A 21 10.717 9.615 -2.755 1.00 0.00 C ATOM 286 CD LYS A 21 11.675 8.918 -1.803 1.00 0.00 C ATOM 287 CE LYS A 21 12.565 9.916 -1.080 1.00 0.00 C ATOM 288 NZ LYS A 21 13.764 9.261 -0.486 1.00 0.00 N ATOM 0 H LYS A 21 6.211 9.478 -2.479 1.00 0.00 H new ATOM 0 HA LYS A 21 8.430 10.205 -4.040 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.276 10.762 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.214 9.040 -1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.637 9.040 -3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.116 10.593 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.108 8.339 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.293 8.213 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.883 10.691 -1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.994 10.409 -0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.345 9.975 -0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.462 8.539 0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.323 8.812 -1.239 1.00 0.00 H new ATOM 302 N THR A 22 8.258 7.871 -4.807 1.00 0.00 N ATOM 303 CA THR A 22 8.137 6.506 -5.308 1.00 0.00 C ATOM 304 C THR A 22 9.330 5.660 -4.875 1.00 0.00 C ATOM 305 O THR A 22 10.477 5.989 -5.174 1.00 0.00 O ATOM 306 CB THR A 22 8.027 6.511 -6.833 1.00 0.00 C ATOM 307 OG1 THR A 22 7.951 5.188 -7.334 1.00 0.00 O ATOM 308 CG2 THR A 22 9.191 7.195 -7.515 1.00 0.00 C ATOM 0 H THR A 22 8.527 8.557 -5.512 1.00 0.00 H new ATOM 0 HA THR A 22 7.233 6.068 -4.886 1.00 0.00 H new ATOM 0 HB THR A 22 7.118 7.070 -7.055 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.879 5.212 -8.311 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.050 7.163 -8.595 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.246 8.233 -7.187 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.117 6.683 -7.255 1.00 0.00 H new ATOM 316 N LEU A 23 9.051 4.569 -4.168 1.00 0.00 N ATOM 317 CA LEU A 23 10.105 3.679 -3.692 1.00 0.00 C ATOM 318 C LEU A 23 9.955 2.276 -4.277 1.00 0.00 C ATOM 319 O LEU A 23 10.940 1.559 -4.449 1.00 0.00 O ATOM 320 CB LEU A 23 10.090 3.609 -2.164 1.00 0.00 C ATOM 321 CG LEU A 23 8.855 2.939 -1.557 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.239 2.113 -0.339 1.00 0.00 C ATOM 323 CD2 LEU A 23 7.811 3.982 -1.188 1.00 0.00 C ATOM 0 H LEU A 23 8.107 4.280 -3.913 1.00 0.00 H new ATOM 0 HA LEU A 23 11.060 4.086 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.977 3.070 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.166 4.622 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 23 8.425 2.270 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.348 1.645 0.079 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.951 1.341 -0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.694 2.760 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.940 3.488 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.231 4.676 -0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.513 4.530 -2.082 1.00 0.00 H new ATOM 335 N CYS A 24 8.720 1.887 -4.578 1.00 0.00 N ATOM 336 CA CYS A 24 8.451 0.567 -5.138 1.00 0.00 C ATOM 337 C CYS A 24 8.010 0.663 -6.594 1.00 0.00 C ATOM 338 O CYS A 24 7.559 1.713 -7.052 1.00 0.00 O ATOM 339 CB CYS A 24 7.373 -0.150 -4.323 1.00 0.00 C ATOM 340 SG CYS A 24 5.765 0.708 -4.300 1.00 0.00 S ATOM 0 H CYS A 24 7.891 2.466 -4.444 1.00 0.00 H new ATOM 0 HA CYS A 24 9.378 -0.005 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.232 -1.152 -4.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.725 -0.267 -3.298 1.00 0.00 H new ATOM 345 N ASN A 25 8.139 -0.447 -7.313 1.00 0.00 N ATOM 346 CA ASN A 25 7.749 -0.503 -8.717 1.00 0.00 C ATOM 347 C ASN A 25 6.544 -1.423 -8.914 1.00 0.00 C ATOM 348 O ASN A 25 5.915 -1.416 -9.972 1.00 0.00 O ATOM 349 CB ASN A 25 8.918 -0.988 -9.571 1.00 0.00 C ATOM 350 CG ASN A 25 8.598 -0.970 -11.054 1.00 0.00 C ATOM 351 OD1 ASN A 25 8.700 0.066 -11.711 1.00 0.00 O ATOM 352 ND2 ASN A 25 8.209 -2.122 -11.590 1.00 0.00 N ATOM 0 H ASN A 25 8.512 -1.322 -6.945 1.00 0.00 H new ATOM 0 HA ASN A 25 7.469 0.503 -9.030 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.788 -0.359 -9.382 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.187 -2.001 -9.272 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.981 -2.171 -12.583 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.138 -2.957 -11.008 1.00 0.00 H new ATOM 359 N SER A 26 6.226 -2.212 -7.888 1.00 0.00 N ATOM 360 CA SER A 26 5.102 -3.132 -7.945 1.00 0.00 C ATOM 361 C SER A 26 5.009 -3.953 -6.665 1.00 0.00 C ATOM 362 O SER A 26 5.794 -3.769 -5.731 1.00 0.00 O ATOM 363 CB SER A 26 5.226 -4.060 -9.154 1.00 0.00 C ATOM 364 OG SER A 26 4.310 -3.697 -10.173 1.00 0.00 O ATOM 0 H SER A 26 6.737 -2.228 -7.005 1.00 0.00 H new ATOM 0 HA SER A 26 4.191 -2.543 -8.047 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.243 -4.020 -9.544 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.043 -5.089 -8.846 1.00 0.00 H new ATOM 0 HG SER A 26 4.510 -2.789 -10.484 1.00 0.00 H new ATOM 370 N ASP A 27 4.045 -4.862 -6.635 1.00 0.00 N ATOM 371 CA ASP A 27 3.836 -5.723 -5.477 1.00 0.00 C ATOM 372 C ASP A 27 5.133 -6.408 -5.063 1.00 0.00 C ATOM 373 O ASP A 27 5.522 -6.372 -3.896 1.00 0.00 O ATOM 374 CB ASP A 27 2.768 -6.768 -5.786 1.00 0.00 C ATOM 375 CG ASP A 27 1.950 -7.141 -4.566 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.402 -6.853 -3.437 1.00 0.00 O ATOM 377 OD2 ASP A 27 0.859 -7.723 -4.738 1.00 0.00 O ATOM 0 H ASP A 27 3.392 -5.024 -7.402 1.00 0.00 H new ATOM 0 HA ASP A 27 3.499 -5.101 -4.648 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.104 -6.386 -6.561 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.245 -7.662 -6.187 1.00 0.00 H new ATOM 382 N SER A 28 5.805 -7.023 -6.031 1.00 0.00 N ATOM 383 CA SER A 28 7.065 -7.707 -5.767 1.00 0.00 C ATOM 384 C SER A 28 8.151 -6.709 -5.370 1.00 0.00 C ATOM 385 O SER A 28 9.168 -7.086 -4.787 1.00 0.00 O ATOM 386 CB SER A 28 7.508 -8.498 -6.999 1.00 0.00 C ATOM 387 OG SER A 28 7.678 -7.646 -8.119 1.00 0.00 O ATOM 0 H SER A 28 5.499 -7.062 -7.003 1.00 0.00 H new ATOM 0 HA SER A 28 6.910 -8.398 -4.938 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.444 -9.015 -6.786 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.767 -9.263 -7.230 1.00 0.00 H new ATOM 0 HG SER A 28 7.963 -8.176 -8.893 1.00 0.00 H new ATOM 393 N GLY A 29 7.929 -5.436 -5.690 1.00 0.00 N ATOM 394 CA GLY A 29 8.895 -4.409 -5.361 1.00 0.00 C ATOM 395 C GLY A 29 8.854 -4.023 -3.899 1.00 0.00 C ATOM 396 O GLY A 29 9.882 -3.706 -3.301 1.00 0.00 O ATOM 0 H GLY A 29 7.095 -5.100 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.895 -4.761 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.705 -3.527 -5.972 1.00 0.00 H new ATOM 400 N CYS A 30 7.661 -4.049 -3.326 1.00 0.00 N ATOM 401 CA CYS A 30 7.481 -3.699 -1.921 1.00 0.00 C ATOM 402 C CYS A 30 7.993 -4.799 -1.011 1.00 0.00 C ATOM 403 O CYS A 30 7.946 -5.980 -1.356 1.00 0.00 O ATOM 404 CB CYS A 30 6.014 -3.410 -1.625 1.00 0.00 C ATOM 405 SG CYS A 30 5.494 -1.711 -2.023 1.00 0.00 S ATOM 0 H CYS A 30 6.801 -4.308 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 30 8.063 -2.799 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.396 -4.109 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.824 -3.598 -0.568 1.00 0.00 H new ATOM 410 N PRO A 31 8.514 -4.420 0.165 1.00 0.00 N ATOM 411 CA PRO A 31 9.058 -5.372 1.117 1.00 0.00 C ATOM 412 C PRO A 31 7.996 -5.995 2.018 1.00 0.00 C ATOM 413 O PRO A 31 6.800 -5.750 1.853 1.00 0.00 O ATOM 414 CB PRO A 31 10.020 -4.518 1.935 1.00 0.00 C ATOM 415 CG PRO A 31 9.402 -3.160 1.942 1.00 0.00 C ATOM 416 CD PRO A 31 8.633 -3.030 0.649 1.00 0.00 C ATOM 0 HA PRO A 31 9.522 -6.224 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.134 -4.907 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.013 -4.500 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.741 -3.040 2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.166 -2.387 2.018 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.654 -2.578 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.161 -2.401 -0.068 1.00 0.00 H new ATOM 424 N ASN A 32 8.450 -6.802 2.974 1.00 0.00 N ATOM 425 CA ASN A 32 7.561 -7.471 3.921 1.00 0.00 C ATOM 426 C ASN A 32 6.347 -8.085 3.216 1.00 0.00 C ATOM 427 O ASN A 32 6.432 -9.183 2.667 1.00 0.00 O ATOM 428 CB ASN A 32 7.118 -6.491 5.012 1.00 0.00 C ATOM 429 CG ASN A 32 8.253 -6.112 5.943 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.543 -6.818 6.909 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.903 -4.989 5.657 1.00 0.00 N ATOM 0 H ASN A 32 9.439 -7.010 3.114 1.00 0.00 H new ATOM 0 HA ASN A 32 8.115 -8.287 4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.717 -5.590 4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.310 -6.937 5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.675 -4.682 6.248 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.630 -4.434 4.846 1.00 0.00 H new ATOM 438 N VAL A 33 5.218 -7.376 3.232 1.00 0.00 N ATOM 439 CA VAL A 33 4.004 -7.855 2.599 1.00 0.00 C ATOM 440 C VAL A 33 3.171 -6.692 2.075 1.00 0.00 C ATOM 441 O VAL A 33 2.001 -6.857 1.726 1.00 0.00 O ATOM 442 CB VAL A 33 3.154 -8.674 3.576 1.00 0.00 C ATOM 443 CG1 VAL A 33 3.696 -10.089 3.705 1.00 0.00 C ATOM 444 CG2 VAL A 33 3.083 -7.992 4.935 1.00 0.00 C ATOM 0 H VAL A 33 5.126 -6.465 3.680 1.00 0.00 H new ATOM 0 HA VAL A 33 4.305 -8.492 1.767 1.00 0.00 H new ATOM 0 HB VAL A 33 2.141 -8.735 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.078 -10.653 4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.678 -10.576 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.721 -10.054 4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.474 -8.592 5.612 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.088 -7.891 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.636 -7.004 4.824 1.00 0.00 H new ATOM 454 N GLN A 34 3.782 -5.513 2.027 1.00 0.00 N ATOM 455 CA GLN A 34 3.113 -4.317 1.557 1.00 0.00 C ATOM 456 C GLN A 34 3.004 -4.311 0.038 1.00 0.00 C ATOM 457 O GLN A 34 3.907 -4.772 -0.660 1.00 0.00 O ATOM 458 CB GLN A 34 3.873 -3.094 2.042 1.00 0.00 C ATOM 459 CG GLN A 34 3.581 -2.769 3.493 1.00 0.00 C ATOM 460 CD GLN A 34 3.781 -1.305 3.814 1.00 0.00 C ATOM 461 OE1 GLN A 34 4.845 -0.726 3.276 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 2.990 -0.700 4.538 1.00 0.00 N flip ATOM 0 H GLN A 34 4.750 -5.365 2.312 1.00 0.00 H new ATOM 0 HA GLN A 34 2.100 -4.298 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.943 -3.262 1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.611 -2.237 1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.554 -3.051 3.725 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.228 -3.369 4.133 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.184 -1.186 4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.141 0.287 4.745 1.00 0.00 H new ATOM 471 N LYS A 35 1.893 -3.791 -0.468 1.00 0.00 N ATOM 472 CA LYS A 35 1.665 -3.724 -1.895 1.00 0.00 C ATOM 473 C LYS A 35 2.207 -2.417 -2.455 1.00 0.00 C ATOM 474 O LYS A 35 2.590 -1.526 -1.704 1.00 0.00 O ATOM 475 CB LYS A 35 0.169 -3.837 -2.174 1.00 0.00 C ATOM 476 CG LYS A 35 -0.264 -5.226 -2.603 1.00 0.00 C ATOM 477 CD LYS A 35 -0.038 -6.239 -1.493 1.00 0.00 C ATOM 478 CE LYS A 35 -0.632 -7.591 -1.846 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.329 -8.619 -0.813 1.00 0.00 N ATOM 0 H LYS A 35 1.135 -3.409 0.098 1.00 0.00 H new ATOM 0 HA LYS A 35 2.186 -4.549 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.382 -3.554 -1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.102 -3.124 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.319 -5.212 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.293 -5.525 -3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.031 -6.347 -1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.485 -5.874 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.712 -7.495 -1.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.241 -7.919 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.158 -9.535 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.518 -8.336 -0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.135 -8.705 -0.162 1.00 0.00 H new ATOM 493 N CYS A 36 2.239 -2.306 -3.773 1.00 0.00 N ATOM 494 CA CYS A 36 2.737 -1.098 -4.419 1.00 0.00 C ATOM 495 C CYS A 36 1.618 -0.396 -5.181 1.00 0.00 C ATOM 496 O CYS A 36 1.246 -0.810 -6.279 1.00 0.00 O ATOM 497 CB CYS A 36 3.891 -1.435 -5.366 1.00 0.00 C ATOM 498 SG CYS A 36 4.819 0.018 -5.959 1.00 0.00 S ATOM 0 H CYS A 36 1.928 -3.034 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 36 3.105 -0.424 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.580 -2.109 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.495 -1.975 -6.226 1.00 0.00 H new ATOM 503 N CYS A 37 1.081 0.665 -4.587 1.00 0.00 N ATOM 504 CA CYS A 37 -0.001 1.421 -5.207 1.00 0.00 C ATOM 505 C CYS A 37 0.313 2.911 -5.225 1.00 0.00 C ATOM 506 O CYS A 37 1.402 3.335 -4.837 1.00 0.00 O ATOM 507 CB CYS A 37 -1.313 1.169 -4.463 1.00 0.00 C ATOM 508 SG CYS A 37 -2.769 1.012 -5.548 1.00 0.00 S ATOM 0 H CYS A 37 1.377 1.020 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.104 1.083 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.214 0.258 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.483 1.986 -3.762 1.00 0.00 H new ATOM 513 N LYS A 38 -0.652 3.701 -5.681 1.00 0.00 N ATOM 514 CA LYS A 38 -0.487 5.148 -5.757 1.00 0.00 C ATOM 515 C LYS A 38 -1.419 5.855 -4.777 1.00 0.00 C ATOM 516 O LYS A 38 -2.357 6.543 -5.181 1.00 0.00 O ATOM 517 CB LYS A 38 -0.758 5.636 -7.183 1.00 0.00 C ATOM 518 CG LYS A 38 0.013 6.893 -7.553 1.00 0.00 C ATOM 519 CD LYS A 38 0.550 6.821 -8.973 1.00 0.00 C ATOM 520 CE LYS A 38 -0.443 7.391 -9.974 1.00 0.00 C ATOM 521 NZ LYS A 38 -0.402 6.665 -11.273 1.00 0.00 N ATOM 0 H LYS A 38 -1.559 3.363 -6.004 1.00 0.00 H new ATOM 0 HA LYS A 38 0.541 5.388 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.501 4.842 -7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.825 5.828 -7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.637 7.762 -7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.840 7.032 -6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.489 7.371 -9.036 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.770 5.784 -9.228 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.449 7.335 -9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.225 8.446 -10.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.093 7.084 -11.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.551 6.739 -11.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.635 5.663 -11.118 1.00 0.00 H new ATOM 535 N ASN A 39 -1.154 5.680 -3.486 1.00 0.00 N ATOM 536 CA ASN A 39 -1.968 6.301 -2.447 1.00 0.00 C ATOM 537 C ASN A 39 -1.472 7.709 -2.134 1.00 0.00 C ATOM 538 O ASN A 39 -0.314 8.040 -2.388 1.00 0.00 O ATOM 539 CB ASN A 39 -1.950 5.447 -1.178 1.00 0.00 C ATOM 540 CG ASN A 39 -0.542 5.168 -0.690 1.00 0.00 C ATOM 541 OD1 ASN A 39 0.195 6.087 -0.330 1.00 0.00 O ATOM 542 ND2 ASN A 39 -0.160 3.897 -0.677 1.00 0.00 N ATOM 0 H ASN A 39 -0.382 5.113 -3.135 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.991 6.371 -2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.510 5.955 -0.393 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.459 4.503 -1.371 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.777 3.649 -0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.804 3.168 -0.984 1.00 0.00 H new ATOM 549 N GLY A 40 -2.356 8.533 -1.581 1.00 0.00 N ATOM 550 CA GLY A 40 -1.990 9.895 -1.241 1.00 0.00 C ATOM 551 C GLY A 40 -1.790 10.767 -2.466 1.00 0.00 C ATOM 552 O GLY A 40 -2.577 10.712 -3.410 1.00 0.00 O ATOM 0 H GLY A 40 -3.320 8.281 -1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.767 10.330 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.072 9.885 -0.653 1.00 0.00 H new ATOM 556 N CYS A 41 -0.732 11.572 -2.450 1.00 0.00 N ATOM 557 CA CYS A 41 -0.427 12.457 -3.560 1.00 0.00 C ATOM 558 C CYS A 41 -0.223 11.668 -4.849 1.00 0.00 C ATOM 559 O CYS A 41 -0.717 12.052 -5.909 1.00 0.00 O ATOM 560 CB CYS A 41 0.825 13.269 -3.239 1.00 0.00 C ATOM 561 SG CYS A 41 2.235 12.270 -2.661 1.00 0.00 S ATOM 0 H CYS A 41 -0.071 11.627 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.271 13.132 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.126 13.820 -4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.580 14.007 -2.475 1.00 0.00 H new ATOM 566 N GLY A 42 0.510 10.562 -4.750 1.00 0.00 N ATOM 567 CA GLY A 42 0.766 9.737 -5.915 1.00 0.00 C ATOM 568 C GLY A 42 2.025 8.905 -5.769 1.00 0.00 C ATOM 569 O GLY A 42 2.329 8.410 -4.684 1.00 0.00 O ATOM 0 H GLY A 42 0.930 10.224 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.085 9.077 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.855 10.374 -6.795 1.00 0.00 H new ATOM 573 N PHE A 43 2.758 8.748 -6.867 1.00 0.00 N ATOM 574 CA PHE A 43 3.990 7.969 -6.858 1.00 0.00 C ATOM 575 C PHE A 43 3.716 6.525 -6.453 1.00 0.00 C ATOM 576 O PHE A 43 2.671 6.217 -5.881 1.00 0.00 O ATOM 577 CB PHE A 43 5.009 8.594 -5.905 1.00 0.00 C ATOM 578 CG PHE A 43 5.475 9.957 -6.332 1.00 0.00 C ATOM 579 CD1 PHE A 43 5.832 10.200 -7.649 1.00 0.00 C ATOM 580 CD2 PHE A 43 5.558 10.993 -5.417 1.00 0.00 C ATOM 581 CE1 PHE A 43 6.261 11.452 -8.046 1.00 0.00 C ATOM 582 CE2 PHE A 43 5.987 12.248 -5.807 1.00 0.00 C ATOM 583 CZ PHE A 43 6.340 12.477 -7.123 1.00 0.00 C ATOM 0 H PHE A 43 2.520 9.150 -7.774 1.00 0.00 H new ATOM 0 HA PHE A 43 4.400 7.973 -7.868 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.568 8.665 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.872 7.933 -5.825 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.774 9.401 -8.374 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.284 10.819 -4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.534 11.629 -9.076 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.046 13.048 -5.084 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.677 13.456 -7.430 1.00 0.00 H new ATOM 593 N MET A 44 4.662 5.642 -6.754 1.00 0.00 N ATOM 594 CA MET A 44 4.522 4.230 -6.419 1.00 0.00 C ATOM 595 C MET A 44 5.088 3.940 -5.034 1.00 0.00 C ATOM 596 O MET A 44 6.275 3.648 -4.885 1.00 0.00 O ATOM 597 CB MET A 44 5.230 3.365 -7.464 1.00 0.00 C ATOM 598 CG MET A 44 4.435 3.191 -8.748 1.00 0.00 C ATOM 599 SD MET A 44 3.503 1.648 -8.782 1.00 0.00 S ATOM 600 CE MET A 44 2.316 1.997 -10.077 1.00 0.00 C ATOM 0 H MET A 44 5.533 5.879 -7.229 1.00 0.00 H new ATOM 0 HA MET A 44 3.459 3.987 -6.415 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.195 3.813 -7.702 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.431 2.383 -7.035 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.747 4.029 -8.862 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.115 3.219 -9.599 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.665 1.134 -10.216 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.716 2.862 -9.797 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.844 2.208 -11.007 1.00 0.00 H new ATOM 610 N THR A 45 4.231 4.025 -4.022 1.00 0.00 N ATOM 611 CA THR A 45 4.642 3.773 -2.646 1.00 0.00 C ATOM 612 C THR A 45 4.070 2.453 -2.140 1.00 0.00 C ATOM 613 O THR A 45 3.243 1.828 -2.806 1.00 0.00 O ATOM 614 CB THR A 45 4.193 4.918 -1.738 1.00 0.00 C ATOM 615 OG1 THR A 45 2.784 5.061 -1.770 1.00 0.00 O ATOM 616 CG2 THR A 45 4.797 6.253 -2.117 1.00 0.00 C ATOM 0 H THR A 45 3.246 4.267 -4.129 1.00 0.00 H new ATOM 0 HA THR A 45 5.730 3.709 -2.625 1.00 0.00 H new ATOM 0 HB THR A 45 4.540 4.649 -0.741 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.516 5.797 -1.181 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.438 7.022 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.884 6.191 -2.055 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.505 6.508 -3.136 1.00 0.00 H new ATOM 624 N CYS A 46 4.512 2.034 -0.959 1.00 0.00 N ATOM 625 CA CYS A 46 4.041 0.789 -0.370 1.00 0.00 C ATOM 626 C CYS A 46 2.865 1.037 0.566 1.00 0.00 C ATOM 627 O CYS A 46 2.796 2.066 1.240 1.00 0.00 O ATOM 628 CB CYS A 46 5.168 0.091 0.390 1.00 0.00 C ATOM 629 SG CYS A 46 6.491 -0.566 -0.676 1.00 0.00 S ATOM 0 H CYS A 46 5.194 2.538 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 46 3.709 0.144 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.604 0.795 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.746 -0.728 0.973 1.00 0.00 H new ATOM 634 N THR A 47 1.946 0.084 0.598 1.00 0.00 N ATOM 635 CA THR A 47 0.765 0.184 1.447 1.00 0.00 C ATOM 636 C THR A 47 0.428 -1.168 2.069 1.00 0.00 C ATOM 637 O THR A 47 1.170 -2.137 1.911 1.00 0.00 O ATOM 638 CB THR A 47 -0.428 0.704 0.641 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.525 0.980 1.492 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.904 -0.264 -0.422 1.00 0.00 C ATOM 0 H THR A 47 1.994 -0.771 0.044 1.00 0.00 H new ATOM 0 HA THR A 47 0.983 0.888 2.250 1.00 0.00 H new ATOM 0 HB THR A 47 -0.070 1.609 0.150 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.127 1.617 1.054 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.751 0.168 -0.955 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.094 -0.459 -1.125 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.210 -1.199 0.048 1.00 0.00 H new ATOM 648 N THR A 48 -0.701 -1.226 2.770 1.00 0.00 N ATOM 649 CA THR A 48 -1.139 -2.461 3.409 1.00 0.00 C ATOM 650 C THR A 48 -1.843 -3.371 2.404 1.00 0.00 C ATOM 651 O THR A 48 -2.639 -2.906 1.589 1.00 0.00 O ATOM 652 CB THR A 48 -2.072 -2.150 4.576 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.448 -1.278 5.501 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.515 -3.383 5.334 1.00 0.00 C ATOM 0 H THR A 48 -1.327 -0.433 2.909 1.00 0.00 H new ATOM 0 HA THR A 48 -0.258 -2.980 3.787 1.00 0.00 H new ATOM 0 HB THR A 48 -2.949 -1.685 4.126 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.064 -1.090 6.240 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.176 -3.091 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.047 -4.054 4.659 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.642 -3.894 5.740 1.00 0.00 H new ATOM 662 N PRO A 49 -1.560 -4.685 2.447 1.00 0.00 N ATOM 663 CA PRO A 49 -2.174 -5.653 1.532 1.00 0.00 C ATOM 664 C PRO A 49 -3.655 -5.871 1.826 1.00 0.00 C ATOM 665 O PRO A 49 -4.036 -6.172 2.956 1.00 0.00 O ATOM 666 CB PRO A 49 -1.384 -6.938 1.789 1.00 0.00 C ATOM 667 CG PRO A 49 -0.883 -6.799 3.185 1.00 0.00 C ATOM 668 CD PRO A 49 -0.623 -5.331 3.386 1.00 0.00 C ATOM 0 HA PRO A 49 -2.136 -5.314 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.015 -7.820 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.562 -7.046 1.082 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.617 -7.167 3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.027 -7.381 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.812 -5.027 4.415 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.412 -5.072 3.162 1.00 0.00 H new ATOM 676 N VAL A 50 -4.484 -5.715 0.800 1.00 0.00 N ATOM 677 CA VAL A 50 -5.924 -5.894 0.949 1.00 0.00 C ATOM 678 C VAL A 50 -6.516 -6.626 -0.254 1.00 0.00 C ATOM 679 O VAL A 50 -6.702 -6.034 -1.318 1.00 0.00 O ATOM 680 CB VAL A 50 -6.644 -4.551 1.118 1.00 0.00 C ATOM 681 CG1 VAL A 50 -8.064 -4.765 1.618 1.00 0.00 C ATOM 682 CG2 VAL A 50 -5.872 -3.636 2.058 1.00 0.00 C ATOM 0 H VAL A 50 -4.185 -5.465 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.074 -6.493 1.847 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.694 -4.066 0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -8.559 -3.801 1.732 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.615 -5.373 0.900 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.038 -5.275 2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -6.403 -2.690 2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.782 -4.111 3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.878 -3.452 1.651 1.00 0.00 H new ATOM 692 N PRO A 51 -6.823 -7.927 -0.105 1.00 0.00 N ATOM 693 CA PRO A 51 -7.397 -8.730 -1.191 1.00 0.00 C ATOM 694 C PRO A 51 -8.829 -8.321 -1.518 1.00 0.00 C ATOM 695 O PRO A 51 -9.030 -7.644 -2.548 1.00 0.00 O ATOM 696 CB PRO A 51 -7.360 -10.156 -0.640 1.00 0.00 C ATOM 697 CG PRO A 51 -7.383 -9.992 0.840 1.00 0.00 C ATOM 698 CD PRO A 51 -6.635 -8.718 1.126 1.00 0.00 C ATOM 699 OXT PRO A 51 -9.739 -8.684 -0.742 1.00 1.00 O ATOM 0 HA PRO A 51 -6.846 -8.607 -2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.215 -10.737 -0.987 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -6.463 -10.683 -0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.406 -9.936 1.211 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -6.911 -10.841 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.037 -8.204 1.999 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -5.580 -8.907 1.325 1.00 0.00 H new TER 707 PRO A 51