USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 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 25 ASN : amide:sc= -0.548 X(o=-0.86,f=-0.59) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.307 USER MOD Set 2.1: A 4 SER OG : rot 180:sc= 0.218 USER MOD Set 2.2: A 35 LYS NZ :NH3+ -131:sc= -2.63! (180deg=-8.73!) USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 153:sc= 0.0223 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0512 USER MOD Single : A 10 MET CE :methyl -160:sc= -0.0948 (180deg=-0.558) USER MOD Single : A 11 SER OG : rot 70:sc= 1.17 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= -0.151 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= -0.8 F(o=-1.5,f=-0.8) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.0796 X(o=-0.08,f=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 170:sc= -0.397 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.005 -10.759 -11.255 1.00 0.00 N ATOM 2 CA ASN A 1 2.387 -9.620 -10.527 1.00 0.00 C ATOM 3 C ASN A 1 1.413 -10.112 -9.459 1.00 0.00 C ATOM 4 O ASN A 1 1.040 -11.285 -9.438 1.00 0.00 O ATOM 5 CB ASN A 1 1.660 -8.732 -11.540 1.00 0.00 C ATOM 6 CG ASN A 1 2.379 -7.418 -11.773 1.00 0.00 C ATOM 7 OD1 ASN A 1 3.311 -7.339 -12.573 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.946 -6.375 -11.074 1.00 0.00 N ATOM 0 H1 ASN A 1 3.275 -10.454 -12.212 1.00 0.00 H new ATOM 0 H2 ASN A 1 3.851 -11.081 -10.742 1.00 0.00 H new ATOM 0 H3 ASN A 1 2.322 -11.541 -11.321 1.00 0.00 H new ATOM 0 HA ASN A 1 3.167 -9.051 -10.021 1.00 0.00 H new ATOM 0 HB2 ASN A 1 1.566 -9.265 -12.486 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.649 -8.532 -11.185 1.00 0.00 H new ATOM 0 HD21 ASN A 1 2.390 -5.464 -11.190 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.170 -6.485 -10.421 1.00 0.00 H new ATOM 17 N GLU A 2 1.006 -9.206 -8.575 1.00 0.00 N ATOM 18 CA GLU A 2 0.074 -9.545 -7.504 1.00 0.00 C ATOM 19 C GLU A 2 0.685 -10.571 -6.555 1.00 0.00 C ATOM 20 O GLU A 2 1.135 -11.635 -6.978 1.00 0.00 O ATOM 21 CB GLU A 2 -1.234 -10.084 -8.086 1.00 0.00 C ATOM 22 CG GLU A 2 -2.475 -9.550 -7.390 1.00 0.00 C ATOM 23 CD GLU A 2 -3.653 -9.400 -8.333 1.00 0.00 C ATOM 24 OE1 GLU A 2 -4.032 -10.404 -8.973 1.00 0.00 O ATOM 25 OE2 GLU A 2 -4.197 -8.280 -8.431 1.00 0.00 O ATOM 0 H GLU A 2 1.307 -8.231 -8.579 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.137 -8.636 -6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.283 -9.829 -9.145 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.230 -11.172 -8.020 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.749 -10.222 -6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.248 -8.583 -6.941 1.00 0.00 H new ATOM 32 N LYS A 3 0.698 -10.242 -5.267 1.00 0.00 N ATOM 33 CA LYS A 3 1.253 -11.132 -4.255 1.00 0.00 C ATOM 34 C LYS A 3 0.167 -12.021 -3.655 1.00 0.00 C ATOM 35 O LYS A 3 0.292 -13.245 -3.638 1.00 0.00 O ATOM 36 CB LYS A 3 1.934 -10.320 -3.151 1.00 0.00 C ATOM 37 CG LYS A 3 3.359 -10.762 -2.859 1.00 0.00 C ATOM 38 CD LYS A 3 3.993 -9.911 -1.772 1.00 0.00 C ATOM 39 CE LYS A 3 4.790 -8.755 -2.357 1.00 0.00 C ATOM 40 NZ LYS A 3 6.211 -8.778 -1.914 1.00 0.00 N ATOM 0 H LYS A 3 0.330 -9.364 -4.900 1.00 0.00 H new ATOM 0 HA LYS A 3 1.994 -11.771 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.940 -9.268 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.344 -10.398 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.361 -11.808 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.955 -10.696 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.216 -9.521 -1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.647 -10.531 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.749 -8.800 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.332 -7.812 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.719 -7.974 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.253 -8.709 -0.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.656 -9.667 -2.220 1.00 0.00 H new ATOM 54 N SER A 4 -0.896 -11.394 -3.162 1.00 0.00 N ATOM 55 CA SER A 4 -2.003 -12.127 -2.559 1.00 0.00 C ATOM 56 C SER A 4 -3.321 -11.384 -2.754 1.00 0.00 C ATOM 57 O SER A 4 -4.243 -11.892 -3.394 1.00 0.00 O ATOM 58 CB SER A 4 -1.744 -12.344 -1.067 1.00 0.00 C ATOM 59 OG SER A 4 -1.173 -11.191 -0.475 1.00 0.00 O ATOM 0 H SER A 4 -1.014 -10.381 -3.168 1.00 0.00 H new ATOM 0 HA SER A 4 -2.077 -13.095 -3.054 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.680 -12.589 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.077 -13.195 -0.931 1.00 0.00 H new ATOM 0 HG SER A 4 -1.019 -11.355 0.479 1.00 0.00 H new ATOM 65 N GLY A 5 -3.405 -10.180 -2.198 1.00 0.00 N ATOM 66 CA GLY A 5 -4.614 -9.389 -2.321 1.00 0.00 C ATOM 67 C GLY A 5 -4.507 -8.329 -3.395 1.00 0.00 C ATOM 68 O GLY A 5 -4.055 -8.602 -4.508 1.00 0.00 O ATOM 0 H GLY A 5 -2.657 -9.738 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.453 -10.047 -2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.831 -8.912 -1.365 1.00 0.00 H new ATOM 72 N SER A 6 -4.925 -7.116 -3.061 1.00 0.00 N ATOM 73 CA SER A 6 -4.881 -6.005 -3.997 1.00 0.00 C ATOM 74 C SER A 6 -4.687 -4.682 -3.259 1.00 0.00 C ATOM 75 O SER A 6 -4.314 -4.660 -2.087 1.00 0.00 O ATOM 76 CB SER A 6 -6.166 -5.962 -4.830 1.00 0.00 C ATOM 77 OG SER A 6 -6.932 -7.142 -4.654 1.00 0.00 O ATOM 0 H SER A 6 -5.300 -6.877 -2.143 1.00 0.00 H new ATOM 0 HA SER A 6 -4.032 -6.154 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.760 -5.094 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.915 -5.842 -5.884 1.00 0.00 H new ATOM 0 HG SER A 6 -7.747 -7.087 -5.196 1.00 0.00 H new ATOM 83 N CYS A 7 -4.942 -3.584 -3.961 1.00 0.00 N ATOM 84 CA CYS A 7 -4.798 -2.249 -3.387 1.00 0.00 C ATOM 85 C CYS A 7 -6.019 -1.883 -2.542 1.00 0.00 C ATOM 86 O CYS A 7 -7.150 -2.210 -2.903 1.00 0.00 O ATOM 87 CB CYS A 7 -4.609 -1.220 -4.502 1.00 0.00 C ATOM 88 SG CYS A 7 -4.321 0.479 -3.912 1.00 0.00 S ATOM 0 H CYS A 7 -5.251 -3.591 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.920 -2.247 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.766 -1.525 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.493 -1.226 -5.140 1.00 0.00 H new ATOM 93 N PRO A 8 -5.811 -1.197 -1.401 1.00 0.00 N ATOM 94 CA PRO A 8 -6.905 -0.792 -0.512 1.00 0.00 C ATOM 95 C PRO A 8 -7.792 0.279 -1.139 1.00 0.00 C ATOM 96 O PRO A 8 -9.002 0.098 -1.274 1.00 0.00 O ATOM 97 CB PRO A 8 -6.190 -0.231 0.727 1.00 0.00 C ATOM 98 CG PRO A 8 -4.766 -0.653 0.592 1.00 0.00 C ATOM 99 CD PRO A 8 -4.506 -0.763 -0.881 1.00 0.00 C ATOM 0 HA PRO A 8 -7.570 -1.627 -0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.275 0.855 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.630 -0.622 1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.098 0.075 1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.592 -1.606 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.194 0.189 -1.311 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.720 -1.485 -1.102 1.00 0.00 H new ATOM 107 N ASP A 9 -7.179 1.397 -1.518 1.00 0.00 N ATOM 108 CA ASP A 9 -7.908 2.504 -2.130 1.00 0.00 C ATOM 109 C ASP A 9 -8.866 3.142 -1.128 1.00 0.00 C ATOM 110 O ASP A 9 -10.024 3.417 -1.446 1.00 0.00 O ATOM 111 CB ASP A 9 -8.680 2.021 -3.362 1.00 0.00 C ATOM 112 CG ASP A 9 -8.592 2.998 -4.519 1.00 0.00 C ATOM 113 OD1 ASP A 9 -7.461 3.318 -4.940 1.00 0.00 O ATOM 114 OD2 ASP A 9 -9.654 3.441 -5.004 1.00 0.00 O ATOM 0 H ASP A 9 -6.178 1.560 -1.412 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.183 3.256 -2.442 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.289 1.053 -3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.726 1.870 -3.096 1.00 0.00 H new ATOM 119 N MET A 10 -8.375 3.376 0.086 1.00 0.00 N ATOM 120 CA MET A 10 -9.186 3.985 1.137 1.00 0.00 C ATOM 121 C MET A 10 -8.658 5.370 1.497 1.00 0.00 C ATOM 122 O MET A 10 -9.216 6.384 1.079 1.00 0.00 O ATOM 123 CB MET A 10 -9.218 3.091 2.385 1.00 0.00 C ATOM 124 CG MET A 10 -8.076 2.086 2.462 1.00 0.00 C ATOM 125 SD MET A 10 -8.148 1.067 3.947 1.00 0.00 S ATOM 126 CE MET A 10 -7.884 2.301 5.218 1.00 0.00 C ATOM 0 H MET A 10 -7.420 3.153 0.367 1.00 0.00 H new ATOM 0 HA MET A 10 -10.202 4.090 0.757 1.00 0.00 H new ATOM 0 HB2 MET A 10 -9.191 3.724 3.272 1.00 0.00 H new ATOM 0 HB3 MET A 10 -10.165 2.551 2.407 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.103 1.442 1.583 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.126 2.619 2.437 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.550 1.814 6.134 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.124 3.009 4.886 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.816 2.832 5.409 1.00 0.00 H new ATOM 136 N SER A 11 -7.574 5.406 2.271 1.00 0.00 N ATOM 137 CA SER A 11 -6.960 6.660 2.687 1.00 0.00 C ATOM 138 C SER A 11 -5.946 6.425 3.802 1.00 0.00 C ATOM 139 O SER A 11 -6.014 5.425 4.517 1.00 0.00 O ATOM 140 CB SER A 11 -8.022 7.663 3.151 1.00 0.00 C ATOM 141 OG SER A 11 -8.396 8.533 2.097 1.00 0.00 O ATOM 0 H SER A 11 -7.102 4.573 2.623 1.00 0.00 H new ATOM 0 HA SER A 11 -6.441 7.076 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.899 7.127 3.513 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.636 8.245 3.988 1.00 0.00 H new ATOM 0 HG SER A 11 -8.903 8.033 1.424 1.00 0.00 H new ATOM 147 N MET A 12 -5.004 7.353 3.943 1.00 0.00 N ATOM 148 CA MET A 12 -3.974 7.248 4.970 1.00 0.00 C ATOM 149 C MET A 12 -3.460 8.630 5.369 1.00 0.00 C ATOM 150 O MET A 12 -3.548 9.582 4.595 1.00 0.00 O ATOM 151 CB MET A 12 -2.814 6.384 4.471 1.00 0.00 C ATOM 152 CG MET A 12 -2.337 6.754 3.075 1.00 0.00 C ATOM 153 SD MET A 12 -2.068 5.312 2.027 1.00 0.00 S ATOM 154 CE MET A 12 -0.635 5.837 1.089 1.00 0.00 C ATOM 0 H MET A 12 -4.933 8.186 3.359 1.00 0.00 H new ATOM 0 HA MET A 12 -4.417 6.778 5.848 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.980 6.473 5.167 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.122 5.339 4.476 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.072 7.407 2.605 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.409 7.321 3.151 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.346 5.049 0.394 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.877 6.742 0.531 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.191 6.041 1.770 1.00 0.00 H new ATOM 164 N PRO A 13 -2.912 8.757 6.591 1.00 0.00 N ATOM 165 CA PRO A 13 -2.383 10.030 7.089 1.00 0.00 C ATOM 166 C PRO A 13 -1.102 10.446 6.373 1.00 0.00 C ATOM 167 O PRO A 13 -0.308 9.602 5.958 1.00 0.00 O ATOM 168 CB PRO A 13 -2.100 9.744 8.566 1.00 0.00 C ATOM 169 CG PRO A 13 -1.875 8.273 8.630 1.00 0.00 C ATOM 170 CD PRO A 13 -2.767 7.671 7.579 1.00 0.00 C ATOM 0 HA PRO A 13 -3.080 10.852 6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.226 10.294 8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.938 10.044 9.195 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.830 8.030 8.441 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.119 7.884 9.618 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.321 6.781 7.135 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.730 7.373 7.992 1.00 0.00 H new ATOM 178 N ILE A 14 -0.907 11.753 6.234 1.00 0.00 N ATOM 179 CA ILE A 14 0.278 12.282 5.568 1.00 0.00 C ATOM 180 C ILE A 14 0.852 13.474 6.333 1.00 0.00 C ATOM 181 O ILE A 14 0.187 14.499 6.485 1.00 0.00 O ATOM 182 CB ILE A 14 -0.037 12.720 4.125 1.00 0.00 C ATOM 183 CG1 ILE A 14 -0.794 11.615 3.385 1.00 0.00 C ATOM 184 CG2 ILE A 14 1.245 13.077 3.388 1.00 0.00 C ATOM 185 CD1 ILE A 14 -1.474 12.091 2.121 1.00 0.00 C ATOM 0 H ILE A 14 -1.554 12.465 6.573 1.00 0.00 H new ATOM 0 HA ILE A 14 1.013 11.478 5.545 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.671 13.606 4.161 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.098 10.814 3.134 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.543 11.189 4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.006 13.384 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.747 13.895 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.902 12.208 3.360 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.991 11.255 1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.195 12.871 2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.727 12.490 1.434 1.00 0.00 H new ATOM 197 N PRO A 15 2.100 13.361 6.827 1.00 0.00 N ATOM 198 CA PRO A 15 2.750 14.441 7.575 1.00 0.00 C ATOM 199 C PRO A 15 3.111 15.627 6.686 1.00 0.00 C ATOM 200 O PRO A 15 3.365 15.463 5.492 1.00 0.00 O ATOM 201 CB PRO A 15 4.017 13.782 8.124 1.00 0.00 C ATOM 202 CG PRO A 15 4.309 12.674 7.173 1.00 0.00 C ATOM 203 CD PRO A 15 2.972 12.178 6.695 1.00 0.00 C ATOM 0 HA PRO A 15 2.098 14.851 8.346 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.843 14.491 8.172 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.861 13.405 9.135 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.916 13.025 6.339 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.869 11.877 7.662 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.019 11.827 5.664 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.613 11.345 7.300 1.00 0.00 H new ATOM 211 N PRO A 16 3.141 16.844 7.256 1.00 0.00 N ATOM 212 CA PRO A 16 3.476 18.059 6.507 1.00 0.00 C ATOM 213 C PRO A 16 4.949 18.107 6.114 1.00 0.00 C ATOM 214 O PRO A 16 5.318 18.740 5.126 1.00 0.00 O ATOM 215 CB PRO A 16 3.147 19.185 7.489 1.00 0.00 C ATOM 216 CG PRO A 16 3.283 18.564 8.835 1.00 0.00 C ATOM 217 CD PRO A 16 2.854 17.131 8.675 1.00 0.00 C ATOM 0 HA PRO A 16 2.928 18.123 5.567 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.830 20.026 7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.139 19.568 7.329 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.311 18.626 9.191 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.660 19.078 9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.409 16.469 9.339 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.797 17.000 8.906 1.00 0.00 H new ATOM 225 N LEU A 17 5.784 17.429 6.895 1.00 0.00 N ATOM 226 CA LEU A 17 7.218 17.393 6.628 1.00 0.00 C ATOM 227 C LEU A 17 7.530 16.448 5.473 1.00 0.00 C ATOM 228 O LEU A 17 7.881 15.287 5.683 1.00 0.00 O ATOM 229 CB LEU A 17 7.980 16.956 7.880 1.00 0.00 C ATOM 230 CG LEU A 17 9.418 17.468 7.975 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.458 18.819 8.672 1.00 0.00 C ATOM 232 CD2 LEU A 17 10.294 16.462 8.707 1.00 0.00 C ATOM 0 H LEU A 17 5.494 16.898 7.716 1.00 0.00 H new ATOM 0 HA LEU A 17 7.537 18.397 6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.431 17.296 8.758 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.995 15.867 7.916 1.00 0.00 H new ATOM 0 HG LEU A 17 9.808 17.592 6.965 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.489 19.168 8.731 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.863 19.537 8.108 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.050 18.722 9.678 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.314 16.842 8.766 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.906 16.307 9.714 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.290 15.515 8.167 1.00 0.00 H new ATOM 244 N GLY A 18 7.399 16.954 4.250 1.00 0.00 N ATOM 245 CA GLY A 18 7.670 16.142 3.078 1.00 0.00 C ATOM 246 C GLY A 18 6.417 15.847 2.277 1.00 0.00 C ATOM 247 O GLY A 18 5.348 15.619 2.844 1.00 0.00 O ATOM 0 H GLY A 18 7.110 17.912 4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.392 16.655 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.129 15.203 3.388 1.00 0.00 H new ATOM 251 N ILE A 19 6.548 15.851 0.955 1.00 0.00 N ATOM 252 CA ILE A 19 5.419 15.582 0.075 1.00 0.00 C ATOM 253 C ILE A 19 5.374 14.096 -0.307 1.00 0.00 C ATOM 254 O ILE A 19 5.388 13.233 0.569 1.00 0.00 O ATOM 255 CB ILE A 19 5.470 16.477 -1.188 1.00 0.00 C ATOM 256 CG1 ILE A 19 5.936 17.891 -0.823 1.00 0.00 C ATOM 257 CG2 ILE A 19 4.104 16.524 -1.863 1.00 0.00 C ATOM 258 CD1 ILE A 19 7.374 18.169 -1.200 1.00 0.00 C ATOM 0 H ILE A 19 7.426 16.038 0.470 1.00 0.00 H new ATOM 0 HA ILE A 19 4.504 15.824 0.616 1.00 0.00 H new ATOM 0 HB ILE A 19 6.186 16.047 -1.888 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.292 18.617 -1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.815 18.039 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.157 17.157 -2.749 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.807 15.516 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.369 16.932 -1.169 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.635 19.187 -0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 19 8.028 17.467 -0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.497 18.053 -2.277 1.00 0.00 H new ATOM 270 N CYS A 20 5.317 13.793 -1.602 1.00 0.00 N ATOM 271 CA CYS A 20 5.268 12.410 -2.060 1.00 0.00 C ATOM 272 C CYS A 20 6.499 12.068 -2.895 1.00 0.00 C ATOM 273 O CYS A 20 7.232 12.956 -3.331 1.00 0.00 O ATOM 274 CB CYS A 20 3.999 12.169 -2.878 1.00 0.00 C ATOM 275 SG CYS A 20 2.480 12.070 -1.879 1.00 0.00 S ATOM 0 H CYS A 20 5.304 14.486 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 20 5.256 11.763 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.891 12.973 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.112 11.242 -3.441 1.00 0.00 H new ATOM 280 N LYS A 21 6.719 10.775 -3.113 1.00 0.00 N ATOM 281 CA LYS A 21 7.862 10.315 -3.895 1.00 0.00 C ATOM 282 C LYS A 21 7.849 8.796 -4.036 1.00 0.00 C ATOM 283 O LYS A 21 7.581 8.076 -3.075 1.00 0.00 O ATOM 284 CB LYS A 21 9.168 10.766 -3.241 1.00 0.00 C ATOM 285 CG LYS A 21 9.332 10.274 -1.812 1.00 0.00 C ATOM 286 CD LYS A 21 10.710 10.610 -1.261 1.00 0.00 C ATOM 287 CE LYS A 21 11.244 9.494 -0.377 1.00 0.00 C ATOM 288 NZ LYS A 21 12.215 8.624 -1.098 1.00 0.00 N ATOM 0 H LYS A 21 6.121 10.028 -2.760 1.00 0.00 H new ATOM 0 HA LYS A 21 7.791 10.755 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.007 10.409 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.212 11.855 -3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.567 10.725 -1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.178 9.195 -1.778 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.401 10.784 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.658 11.536 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.727 9.926 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.413 8.888 -0.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.553 7.877 -0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.749 8.190 -1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.022 9.196 -1.419 1.00 0.00 H new ATOM 302 N THR A 22 8.145 8.316 -5.241 1.00 0.00 N ATOM 303 CA THR A 22 8.169 6.881 -5.507 1.00 0.00 C ATOM 304 C THR A 22 9.170 6.176 -4.594 1.00 0.00 C ATOM 305 O THR A 22 10.024 6.818 -3.982 1.00 0.00 O ATOM 306 CB THR A 22 8.524 6.620 -6.970 1.00 0.00 C ATOM 307 OG1 THR A 22 8.605 5.229 -7.227 1.00 0.00 O ATOM 308 CG2 THR A 22 9.838 7.242 -7.389 1.00 0.00 C ATOM 0 H THR A 22 8.371 8.899 -6.047 1.00 0.00 H new ATOM 0 HA THR A 22 7.175 6.481 -5.305 1.00 0.00 H new ATOM 0 HB THR A 22 7.723 7.082 -7.547 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.832 5.083 -8.169 1.00 0.00 H new ATOM 0 HG21 THR A 22 10.028 7.018 -8.439 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.789 8.322 -7.252 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.644 6.835 -6.779 1.00 0.00 H new ATOM 316 N LEU A 23 9.059 4.854 -4.508 1.00 0.00 N ATOM 317 CA LEU A 23 9.955 4.069 -3.669 1.00 0.00 C ATOM 318 C LEU A 23 10.111 2.647 -4.204 1.00 0.00 C ATOM 319 O LEU A 23 11.223 2.123 -4.283 1.00 0.00 O ATOM 320 CB LEU A 23 9.444 4.039 -2.235 1.00 0.00 C ATOM 321 CG LEU A 23 10.381 4.666 -1.201 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.605 5.557 -0.244 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.130 3.586 -0.435 1.00 0.00 C ATOM 0 H LEU A 23 8.359 4.306 -5.008 1.00 0.00 H new ATOM 0 HA LEU A 23 10.935 4.545 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.486 4.557 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.258 3.003 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 23 11.109 5.282 -1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.290 5.993 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.115 6.353 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.853 4.964 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.792 4.051 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.416 2.943 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.720 2.989 -1.131 1.00 0.00 H new ATOM 335 N CYS A 24 8.993 2.027 -4.567 1.00 0.00 N ATOM 336 CA CYS A 24 9.011 0.665 -5.091 1.00 0.00 C ATOM 337 C CYS A 24 8.733 0.647 -6.589 1.00 0.00 C ATOM 338 O CYS A 24 8.363 1.664 -7.177 1.00 0.00 O ATOM 339 CB CYS A 24 7.979 -0.200 -4.365 1.00 0.00 C ATOM 340 SG CYS A 24 6.249 0.297 -4.662 1.00 0.00 S ATOM 0 H CYS A 24 8.064 2.445 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 24 10.007 0.257 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.106 -1.237 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.178 -0.162 -3.294 1.00 0.00 H new ATOM 345 N ASN A 25 8.911 -0.519 -7.199 1.00 0.00 N ATOM 346 CA ASN A 25 8.678 -0.682 -8.628 1.00 0.00 C ATOM 347 C ASN A 25 7.457 -1.566 -8.882 1.00 0.00 C ATOM 348 O ASN A 25 6.846 -1.504 -9.949 1.00 0.00 O ATOM 349 CB ASN A 25 9.910 -1.287 -9.302 1.00 0.00 C ATOM 350 CG ASN A 25 10.413 -2.523 -8.583 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.089 -3.650 -8.960 1.00 0.00 O ATOM 352 ND2 ASN A 25 11.209 -2.319 -7.540 1.00 0.00 N ATOM 0 H ASN A 25 9.217 -1.368 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 25 8.487 0.303 -9.055 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.668 -1.543 -10.333 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.705 -0.542 -9.337 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.578 -3.113 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.452 -1.368 -7.262 1.00 0.00 H new ATOM 359 N SER A 26 7.107 -2.387 -7.894 1.00 0.00 N ATOM 360 CA SER A 26 5.970 -3.277 -8.006 1.00 0.00 C ATOM 361 C SER A 26 5.752 -4.051 -6.709 1.00 0.00 C ATOM 362 O SER A 26 6.508 -3.899 -5.746 1.00 0.00 O ATOM 363 CB SER A 26 6.173 -4.245 -9.168 1.00 0.00 C ATOM 364 OG SER A 26 7.548 -4.401 -9.468 1.00 0.00 O ATOM 0 H SER A 26 7.603 -2.449 -7.005 1.00 0.00 H new ATOM 0 HA SER A 26 5.082 -2.674 -8.196 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.740 -5.214 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.645 -3.877 -10.048 1.00 0.00 H new ATOM 0 HG SER A 26 7.651 -5.027 -10.215 1.00 0.00 H new ATOM 370 N ASP A 27 4.714 -4.882 -6.695 1.00 0.00 N ATOM 371 CA ASP A 27 4.385 -5.688 -5.521 1.00 0.00 C ATOM 372 C ASP A 27 5.636 -6.328 -4.924 1.00 0.00 C ATOM 373 O ASP A 27 5.972 -6.092 -3.764 1.00 0.00 O ATOM 374 CB ASP A 27 3.373 -6.767 -5.887 1.00 0.00 C ATOM 375 CG ASP A 27 2.508 -7.175 -4.711 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.937 -6.961 -3.558 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.403 -7.708 -4.943 1.00 0.00 O ATOM 0 H ASP A 27 4.084 -5.016 -7.486 1.00 0.00 H new ATOM 0 HA ASP A 27 3.948 -5.027 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.736 -6.404 -6.694 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.901 -7.642 -6.266 1.00 0.00 H new ATOM 382 N SER A 28 6.325 -7.132 -5.728 1.00 0.00 N ATOM 383 CA SER A 28 7.543 -7.795 -5.278 1.00 0.00 C ATOM 384 C SER A 28 8.595 -6.768 -4.867 1.00 0.00 C ATOM 385 O SER A 28 9.527 -7.080 -4.126 1.00 0.00 O ATOM 386 CB SER A 28 8.097 -8.698 -6.382 1.00 0.00 C ATOM 387 OG SER A 28 7.626 -10.027 -6.239 1.00 0.00 O ATOM 0 H SER A 28 6.061 -7.339 -6.691 1.00 0.00 H new ATOM 0 HA SER A 28 7.297 -8.408 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.804 -8.308 -7.357 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.187 -8.690 -6.350 1.00 0.00 H new ATOM 0 HG SER A 28 7.993 -10.583 -6.958 1.00 0.00 H new ATOM 393 N GLY A 29 8.437 -5.539 -5.355 1.00 0.00 N ATOM 394 CA GLY A 29 9.374 -4.482 -5.028 1.00 0.00 C ATOM 395 C GLY A 29 9.344 -4.117 -3.564 1.00 0.00 C ATOM 396 O GLY A 29 10.374 -4.125 -2.889 1.00 0.00 O ATOM 0 H GLY A 29 7.675 -5.259 -5.972 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.381 -4.797 -5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.144 -3.599 -5.624 1.00 0.00 H new ATOM 400 N CYS A 30 8.159 -3.797 -3.075 1.00 0.00 N ATOM 401 CA CYS A 30 7.986 -3.425 -1.673 1.00 0.00 C ATOM 402 C CYS A 30 8.418 -4.556 -0.755 1.00 0.00 C ATOM 403 O CYS A 30 8.330 -5.729 -1.113 1.00 0.00 O ATOM 404 CB CYS A 30 6.537 -3.035 -1.394 1.00 0.00 C ATOM 405 SG CYS A 30 6.164 -1.279 -1.709 1.00 0.00 S ATOM 0 H CYS A 30 7.299 -3.786 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 30 8.621 -2.562 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.881 -3.651 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.304 -3.264 -0.354 1.00 0.00 H new ATOM 410 N PRO A 31 8.917 -4.211 0.440 1.00 0.00 N ATOM 411 CA PRO A 31 9.391 -5.200 1.398 1.00 0.00 C ATOM 412 C PRO A 31 8.263 -5.903 2.149 1.00 0.00 C ATOM 413 O PRO A 31 7.085 -5.616 1.941 1.00 0.00 O ATOM 414 CB PRO A 31 10.241 -4.375 2.362 1.00 0.00 C ATOM 415 CG PRO A 31 9.635 -3.015 2.329 1.00 0.00 C ATOM 416 CD PRO A 31 9.085 -2.831 0.939 1.00 0.00 C ATOM 0 HA PRO A 31 9.931 -6.007 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.219 -4.794 3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.285 -4.351 2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.846 -2.923 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.379 -2.252 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.137 -2.292 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.768 -2.259 0.311 1.00 0.00 H new ATOM 424 N ASN A 32 8.650 -6.825 3.027 1.00 0.00 N ATOM 425 CA ASN A 32 7.702 -7.588 3.830 1.00 0.00 C ATOM 426 C ASN A 32 6.641 -8.255 2.955 1.00 0.00 C ATOM 427 O ASN A 32 6.810 -9.395 2.524 1.00 0.00 O ATOM 428 CB ASN A 32 7.047 -6.681 4.875 1.00 0.00 C ATOM 429 CG ASN A 32 8.016 -6.256 5.960 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.308 -7.017 6.883 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.522 -5.032 5.855 1.00 0.00 N ATOM 0 H ASN A 32 9.627 -7.063 3.201 1.00 0.00 H new ATOM 0 HA ASN A 32 8.251 -8.378 4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.646 -5.795 4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.204 -7.203 5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.180 -4.690 6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.253 -4.434 5.074 1.00 0.00 H new ATOM 438 N VAL A 33 5.553 -7.539 2.694 1.00 0.00 N ATOM 439 CA VAL A 33 4.473 -8.060 1.871 1.00 0.00 C ATOM 440 C VAL A 33 3.531 -6.935 1.461 1.00 0.00 C ATOM 441 O VAL A 33 2.335 -7.147 1.263 1.00 0.00 O ATOM 442 CB VAL A 33 3.676 -9.153 2.614 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.995 -8.579 3.849 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.659 -9.806 1.687 1.00 0.00 C ATOM 0 H VAL A 33 5.397 -6.593 3.043 1.00 0.00 H new ATOM 0 HA VAL A 33 4.921 -8.504 0.982 1.00 0.00 H new ATOM 0 HB VAL A 33 4.377 -9.921 2.941 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.439 -9.367 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.748 -8.173 4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.310 -7.786 3.551 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.109 -10.573 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.963 -9.051 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.176 -10.262 0.843 1.00 0.00 H new ATOM 454 N GLN A 34 4.084 -5.733 1.346 1.00 0.00 N ATOM 455 CA GLN A 34 3.301 -4.565 0.971 1.00 0.00 C ATOM 456 C GLN A 34 3.180 -4.442 -0.543 1.00 0.00 C ATOM 457 O GLN A 34 4.123 -4.729 -1.278 1.00 0.00 O ATOM 458 CB GLN A 34 3.942 -3.306 1.547 1.00 0.00 C ATOM 459 CG GLN A 34 4.043 -3.328 3.059 1.00 0.00 C ATOM 460 CD GLN A 34 4.602 -2.039 3.627 1.00 0.00 C ATOM 461 OE1 GLN A 34 3.855 -0.952 3.468 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 5.689 -2.020 4.202 1.00 0.00 N flip ATOM 0 H GLN A 34 5.073 -5.543 1.508 1.00 0.00 H new ATOM 0 HA GLN A 34 2.298 -4.683 1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.940 -3.187 1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.360 -2.437 1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.055 -3.508 3.482 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.677 -4.160 3.365 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.229 -2.880 4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.051 -1.144 4.580 1.00 0.00 H new ATOM 471 N LYS A 35 2.011 -4.007 -1.000 1.00 0.00 N ATOM 472 CA LYS A 35 1.756 -3.837 -2.414 1.00 0.00 C ATOM 473 C LYS A 35 2.143 -2.430 -2.850 1.00 0.00 C ATOM 474 O LYS A 35 2.403 -1.567 -2.018 1.00 0.00 O ATOM 475 CB LYS A 35 0.277 -4.082 -2.695 1.00 0.00 C ATOM 476 CG LYS A 35 -0.023 -5.479 -3.203 1.00 0.00 C ATOM 477 CD LYS A 35 0.174 -6.515 -2.109 1.00 0.00 C ATOM 478 CE LYS A 35 -0.805 -7.665 -2.253 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.731 -8.610 -1.103 1.00 0.00 N ATOM 0 H LYS A 35 1.222 -3.765 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 35 2.355 -4.554 -2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.291 -3.907 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.070 -3.355 -3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.049 -5.523 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.627 -5.709 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.194 -6.897 -2.147 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.045 -6.046 -1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.818 -7.271 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.598 -8.203 -3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.659 -9.585 -1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.106 -8.390 -0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.588 -8.516 -0.521 1.00 0.00 H new ATOM 493 N CYS A 36 2.179 -2.201 -4.153 1.00 0.00 N ATOM 494 CA CYS A 36 2.534 -0.887 -4.675 1.00 0.00 C ATOM 495 C CYS A 36 1.334 -0.225 -5.343 1.00 0.00 C ATOM 496 O CYS A 36 0.836 -0.705 -6.362 1.00 0.00 O ATOM 497 CB CYS A 36 3.690 -0.998 -5.669 1.00 0.00 C ATOM 498 SG CYS A 36 5.278 -1.468 -4.912 1.00 0.00 S ATOM 0 H CYS A 36 1.969 -2.900 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 36 2.849 -0.267 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.431 -1.733 -6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.811 -0.042 -6.178 1.00 0.00 H new ATOM 503 N CYS A 37 0.877 0.880 -4.764 1.00 0.00 N ATOM 504 CA CYS A 37 -0.262 1.609 -5.304 1.00 0.00 C ATOM 505 C CYS A 37 0.066 3.089 -5.460 1.00 0.00 C ATOM 506 O CYS A 37 1.195 3.517 -5.217 1.00 0.00 O ATOM 507 CB CYS A 37 -1.482 1.436 -4.398 1.00 0.00 C ATOM 508 SG CYS A 37 -3.059 1.263 -5.295 1.00 0.00 S ATOM 0 H CYS A 37 1.279 1.290 -3.921 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.490 1.200 -6.288 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.334 0.556 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.549 2.294 -3.730 1.00 0.00 H new ATOM 513 N LYS A 38 -0.931 3.864 -5.869 1.00 0.00 N ATOM 514 CA LYS A 38 -0.759 5.298 -6.064 1.00 0.00 C ATOM 515 C LYS A 38 -1.855 6.079 -5.344 1.00 0.00 C ATOM 516 O LYS A 38 -2.777 6.598 -5.974 1.00 0.00 O ATOM 517 CB LYS A 38 -0.773 5.633 -7.556 1.00 0.00 C ATOM 518 CG LYS A 38 0.044 6.864 -7.912 1.00 0.00 C ATOM 519 CD LYS A 38 0.174 7.030 -9.418 1.00 0.00 C ATOM 520 CE LYS A 38 -0.905 7.946 -9.974 1.00 0.00 C ATOM 521 NZ LYS A 38 -1.875 7.206 -10.828 1.00 0.00 N ATOM 0 H LYS A 38 -1.870 3.522 -6.073 1.00 0.00 H new ATOM 0 HA LYS A 38 0.204 5.586 -5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.390 4.779 -8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.804 5.787 -7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.427 7.750 -7.487 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.036 6.785 -7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.157 7.437 -9.657 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.108 6.054 -9.900 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.436 8.423 -9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.441 8.742 -10.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.594 7.865 -11.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.372 6.772 -11.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.337 6.463 -10.265 1.00 0.00 H new ATOM 535 N ASN A 39 -1.749 6.157 -4.022 1.00 0.00 N ATOM 536 CA ASN A 39 -2.730 6.873 -3.217 1.00 0.00 C ATOM 537 C ASN A 39 -2.179 8.217 -2.750 1.00 0.00 C ATOM 538 O ASN A 39 -1.404 8.282 -1.797 1.00 0.00 O ATOM 539 CB ASN A 39 -3.144 6.032 -2.010 1.00 0.00 C ATOM 540 CG ASN A 39 -4.344 5.152 -2.303 1.00 0.00 C ATOM 541 OD1 ASN A 39 -4.197 3.989 -2.681 1.00 0.00 O ATOM 542 ND2 ASN A 39 -5.538 5.704 -2.129 1.00 0.00 N ATOM 0 H ASN A 39 -0.993 5.733 -3.485 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.605 7.057 -3.840 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.306 5.408 -1.701 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.376 6.691 -1.174 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.382 5.161 -2.310 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.612 6.671 -1.814 1.00 0.00 H new ATOM 549 N GLY A 40 -2.585 9.286 -3.427 1.00 0.00 N ATOM 550 CA GLY A 40 -2.123 10.613 -3.066 1.00 0.00 C ATOM 551 C GLY A 40 -1.234 11.229 -4.129 1.00 0.00 C ATOM 552 O GLY A 40 -1.491 11.082 -5.324 1.00 0.00 O ATOM 0 H GLY A 40 -3.226 9.257 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.984 11.260 -2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.575 10.560 -2.125 1.00 0.00 H new ATOM 556 N CYS A 41 -0.185 11.919 -3.693 1.00 0.00 N ATOM 557 CA CYS A 41 0.745 12.559 -4.611 1.00 0.00 C ATOM 558 C CYS A 41 1.918 11.639 -4.947 1.00 0.00 C ATOM 559 O CYS A 41 2.928 12.085 -5.492 1.00 0.00 O ATOM 560 CB CYS A 41 1.271 13.871 -4.018 1.00 0.00 C ATOM 561 SG CYS A 41 1.558 13.849 -2.214 1.00 0.00 S ATOM 0 H CYS A 41 0.041 12.048 -2.707 1.00 0.00 H new ATOM 0 HA CYS A 41 0.201 12.773 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.207 14.127 -4.516 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.561 14.665 -4.247 1.00 0.00 H new ATOM 566 N GLY A 42 1.783 10.356 -4.622 1.00 0.00 N ATOM 567 CA GLY A 42 2.844 9.408 -4.902 1.00 0.00 C ATOM 568 C GLY A 42 2.642 8.682 -6.216 1.00 0.00 C ATOM 569 O GLY A 42 1.610 8.840 -6.868 1.00 0.00 O ATOM 0 H GLY A 42 0.959 9.958 -4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.799 9.933 -4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.899 8.680 -4.093 1.00 0.00 H new ATOM 573 N PHE A 43 3.630 7.884 -6.605 1.00 0.00 N ATOM 574 CA PHE A 43 3.556 7.129 -7.851 1.00 0.00 C ATOM 575 C PHE A 43 3.428 5.635 -7.569 1.00 0.00 C ATOM 576 O PHE A 43 2.523 4.972 -8.076 1.00 0.00 O ATOM 577 CB PHE A 43 4.796 7.392 -8.707 1.00 0.00 C ATOM 578 CG PHE A 43 5.135 8.849 -8.840 1.00 0.00 C ATOM 579 CD1 PHE A 43 4.441 9.658 -9.725 1.00 0.00 C ATOM 580 CD2 PHE A 43 6.151 9.410 -8.081 1.00 0.00 C ATOM 581 CE1 PHE A 43 4.752 10.999 -9.851 1.00 0.00 C ATOM 582 CE2 PHE A 43 6.466 10.750 -8.202 1.00 0.00 C ATOM 583 CZ PHE A 43 5.766 11.545 -9.088 1.00 0.00 C ATOM 0 H PHE A 43 4.491 7.743 -6.076 1.00 0.00 H new ATOM 0 HA PHE A 43 2.672 7.459 -8.396 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.646 6.868 -8.271 1.00 0.00 H new ATOM 0 HB3 PHE A 43 4.638 6.972 -9.700 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.647 9.236 -10.324 1.00 0.00 H new ATOM 0 HD2 PHE A 43 6.702 8.793 -7.387 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.203 11.619 -10.545 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.259 11.175 -7.604 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.011 12.592 -9.184 1.00 0.00 H new ATOM 593 N MET A 44 4.340 5.113 -6.756 1.00 0.00 N ATOM 594 CA MET A 44 4.331 3.700 -6.401 1.00 0.00 C ATOM 595 C MET A 44 4.910 3.488 -5.007 1.00 0.00 C ATOM 596 O MET A 44 6.099 3.211 -4.853 1.00 0.00 O ATOM 597 CB MET A 44 5.127 2.890 -7.426 1.00 0.00 C ATOM 598 CG MET A 44 4.325 2.518 -8.663 1.00 0.00 C ATOM 599 SD MET A 44 3.016 1.328 -8.310 1.00 0.00 S ATOM 600 CE MET A 44 2.030 1.456 -9.800 1.00 0.00 C ATOM 0 H MET A 44 5.096 5.649 -6.330 1.00 0.00 H new ATOM 0 HA MET A 44 3.297 3.356 -6.402 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.002 3.464 -7.730 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.492 1.979 -6.952 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.886 3.419 -9.091 1.00 0.00 H new ATOM 0 HG3 MET A 44 4.996 2.102 -9.415 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.180 0.778 -9.733 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.670 2.479 -9.911 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.639 1.190 -10.664 1.00 0.00 H new ATOM 610 N THR A 45 4.061 3.621 -3.993 1.00 0.00 N ATOM 611 CA THR A 45 4.488 3.447 -2.609 1.00 0.00 C ATOM 612 C THR A 45 3.905 2.167 -2.019 1.00 0.00 C ATOM 613 O THR A 45 2.986 1.575 -2.586 1.00 0.00 O ATOM 614 CB THR A 45 4.062 4.651 -1.767 1.00 0.00 C ATOM 615 OG1 THR A 45 2.710 4.986 -2.020 1.00 0.00 O ATOM 616 CG2 THR A 45 4.898 5.886 -2.024 1.00 0.00 C ATOM 0 H THR A 45 3.073 3.849 -4.104 1.00 0.00 H new ATOM 0 HA THR A 45 5.575 3.370 -2.596 1.00 0.00 H new ATOM 0 HB THR A 45 4.205 4.345 -0.731 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.456 5.757 -1.471 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.543 6.703 -1.395 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.941 5.674 -1.790 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.812 6.172 -3.072 1.00 0.00 H new ATOM 624 N CYS A 46 4.442 1.744 -0.877 1.00 0.00 N ATOM 625 CA CYS A 46 3.968 0.536 -0.219 1.00 0.00 C ATOM 626 C CYS A 46 2.652 0.789 0.503 1.00 0.00 C ATOM 627 O CYS A 46 2.471 1.818 1.154 1.00 0.00 O ATOM 628 CB CYS A 46 5.005 0.016 0.775 1.00 0.00 C ATOM 629 SG CYS A 46 6.630 -0.350 0.035 1.00 0.00 S ATOM 0 H CYS A 46 5.203 2.220 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 46 3.807 -0.217 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.136 0.755 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.620 -0.889 1.245 1.00 0.00 H new ATOM 634 N THR A 47 1.742 -0.161 0.375 1.00 0.00 N ATOM 635 CA THR A 47 0.433 -0.065 1.006 1.00 0.00 C ATOM 636 C THR A 47 0.003 -1.417 1.568 1.00 0.00 C ATOM 637 O THR A 47 0.354 -2.465 1.025 1.00 0.00 O ATOM 638 CB THR A 47 -0.603 0.436 -0.001 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.850 0.661 0.630 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.835 -0.521 -1.150 1.00 0.00 C ATOM 0 H THR A 47 1.886 -1.015 -0.164 1.00 0.00 H new ATOM 0 HA THR A 47 0.502 0.646 1.830 1.00 0.00 H new ATOM 0 HB THR A 47 -0.190 1.363 -0.400 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.449 1.130 0.012 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.581 -0.104 -1.826 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.099 -0.674 -1.690 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.191 -1.476 -0.762 1.00 0.00 H new ATOM 648 N THR A 48 -0.757 -1.387 2.658 1.00 0.00 N ATOM 649 CA THR A 48 -1.231 -2.612 3.291 1.00 0.00 C ATOM 650 C THR A 48 -2.055 -3.448 2.312 1.00 0.00 C ATOM 651 O THR A 48 -2.972 -2.938 1.672 1.00 0.00 O ATOM 652 CB THR A 48 -2.069 -2.280 4.524 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.329 -1.484 5.433 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.551 -3.504 5.271 1.00 0.00 C ATOM 0 H THR A 48 -1.057 -0.529 3.121 1.00 0.00 H new ATOM 0 HA THR A 48 -0.361 -3.194 3.596 1.00 0.00 H new ATOM 0 HB THR A 48 -2.938 -1.743 4.145 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.883 -1.280 6.215 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.139 -3.195 6.135 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.168 -4.114 4.611 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.693 -4.087 5.606 1.00 0.00 H new ATOM 662 N PRO A 49 -1.740 -4.750 2.181 1.00 0.00 N ATOM 663 CA PRO A 49 -2.462 -5.646 1.271 1.00 0.00 C ATOM 664 C PRO A 49 -3.880 -5.937 1.752 1.00 0.00 C ATOM 665 O PRO A 49 -4.086 -6.352 2.892 1.00 0.00 O ATOM 666 CB PRO A 49 -1.620 -6.922 1.288 1.00 0.00 C ATOM 667 CG PRO A 49 -0.924 -6.898 2.604 1.00 0.00 C ATOM 668 CD PRO A 49 -0.660 -5.449 2.903 1.00 0.00 C ATOM 0 HA PRO A 49 -2.581 -5.211 0.278 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.244 -7.810 1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.907 -6.937 0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.540 -7.351 3.380 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.006 -7.465 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.695 -5.246 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.324 -5.139 2.552 1.00 0.00 H new ATOM 676 N VAL A 50 -4.854 -5.719 0.875 1.00 0.00 N ATOM 677 CA VAL A 50 -6.252 -5.961 1.213 1.00 0.00 C ATOM 678 C VAL A 50 -6.777 -7.216 0.516 1.00 0.00 C ATOM 679 O VAL A 50 -6.527 -7.424 -0.671 1.00 0.00 O ATOM 680 CB VAL A 50 -7.138 -4.758 0.830 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.102 -4.518 -0.672 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.566 -4.971 1.309 1.00 0.00 C ATOM 0 H VAL A 50 -4.702 -5.376 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.299 -6.105 2.292 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.741 -3.871 1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.734 -3.665 -0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.078 -4.313 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.469 -5.404 -1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.176 -4.112 1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.974 -5.871 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.573 -5.084 2.393 1.00 0.00 H new ATOM 692 N PRO A 51 -7.516 -8.072 1.244 1.00 0.00 N ATOM 693 CA PRO A 51 -8.071 -9.307 0.682 1.00 0.00 C ATOM 694 C PRO A 51 -9.221 -9.036 -0.283 1.00 0.00 C ATOM 695 O PRO A 51 -10.040 -9.955 -0.498 1.00 0.00 O ATOM 696 CB PRO A 51 -8.571 -10.065 1.912 1.00 0.00 C ATOM 697 CG PRO A 51 -8.871 -9.002 2.911 1.00 0.00 C ATOM 698 CD PRO A 51 -7.868 -7.908 2.668 1.00 0.00 C ATOM 699 OXT PRO A 51 -9.294 -7.907 -0.814 1.00 1.00 O ATOM 0 HA PRO A 51 -7.333 -9.858 0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.459 -10.654 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.817 -10.758 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.889 -8.631 2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.789 -9.388 3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.292 -6.924 2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.995 -8.014 3.312 1.00 0.00 H new TER 707 PRO A 51