USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 349 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 4 THR OG1 : rot -150:sc= 1.05 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -159:sc= 2.43 (180deg=0.96) USER MOD Set 2.1: A 6 CYS SG : rot -49:sc= -2.42! USER MOD Set 2.2: A 14 CYS SG : rot 107:sc= -2.25! USER MOD Set 2.3: A 16 CYS SG : rot 113:sc= -2.56! USER MOD Set 2.4: A 22 CYS SG : rot 82:sc= -3.46! USER MOD Set 2.5: A 28 CYS SG : rot 129:sc= -1.14! USER MOD Set 2.6: A 37 ASN : amide:sc= -0.617 K(o=-16,f=-23!) USER MOD Set 2.7: A 39 CYS SG : rot -86:sc= -3.77! USER MOD Single : A 1 VAL N :NH3+ 174:sc= -0.262 (180deg=-0.33) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.142 USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0.496 USER MOD Single : A 11 GLN : amide:sc= -1.15 X(o=-1.2,f=-0.76) USER MOD Single : A 12 ASN : amide:sc= 0.773 K(o=0.77,f=-7.9!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.418 X(o=-0.42,f=-0.014) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.049 F(o=-1.5!,f=-0.049) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0111) USER MOD Single : A 35 SER OG : rot -48:sc= 0.132 USER MOD Single : A 36 LYS NZ :NH3+ 162:sc= -0.0541 (180deg=-0.336) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 41 THR OG1 : rot 47:sc= 0.0158 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.838 12.851 9.158 1.00 0.00 N ATOM 2 CA VAL A 1 -3.559 12.673 7.714 1.00 0.00 C ATOM 3 C VAL A 1 -4.849 12.408 6.943 1.00 0.00 C ATOM 4 O VAL A 1 -5.718 11.665 7.399 1.00 0.00 O ATOM 5 CB VAL A 1 -2.554 11.525 7.458 1.00 0.00 C ATOM 6 CG1 VAL A 1 -1.169 11.906 7.956 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.023 10.237 8.120 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.941 12.929 9.678 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.396 13.717 9.300 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.373 12.032 9.512 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.111 13.601 7.359 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.500 11.355 6.383 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.476 11.086 7.767 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.827 12.798 7.432 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.210 12.107 9.026 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.300 9.444 7.926 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.112 10.392 9.195 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.993 9.951 7.713 1.00 0.00 H new ATOM 19 N VAL A 2 -4.977 13.027 5.779 1.00 0.00 N ATOM 20 CA VAL A 2 -6.182 12.891 4.973 1.00 0.00 C ATOM 21 C VAL A 2 -5.911 12.030 3.746 1.00 0.00 C ATOM 22 O VAL A 2 -5.062 12.362 2.920 1.00 0.00 O ATOM 23 CB VAL A 2 -6.719 14.269 4.524 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.010 14.117 3.731 1.00 0.00 C ATOM 25 CG2 VAL A 2 -6.933 15.176 5.727 1.00 0.00 C ATOM 0 H VAL A 2 -4.261 13.629 5.371 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.937 12.410 5.595 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.975 14.728 3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.368 15.101 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.824 13.508 2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.764 13.633 4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.311 16.142 5.392 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.655 14.719 6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.986 15.318 6.248 1.00 0.00 H new ATOM 35 N TYR A 3 -6.627 10.920 3.636 1.00 0.00 N ATOM 36 CA TYR A 3 -6.460 10.015 2.507 1.00 0.00 C ATOM 37 C TYR A 3 -7.705 10.021 1.628 1.00 0.00 C ATOM 38 O TYR A 3 -8.719 10.641 1.960 1.00 0.00 O ATOM 39 CB TYR A 3 -6.183 8.589 2.991 1.00 0.00 C ATOM 40 CG TYR A 3 -4.883 8.430 3.748 1.00 0.00 C ATOM 41 CD1 TYR A 3 -3.668 8.752 3.159 1.00 0.00 C ATOM 42 CD2 TYR A 3 -4.873 7.957 5.053 1.00 0.00 C ATOM 43 CE1 TYR A 3 -2.480 8.606 3.848 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.690 7.808 5.748 1.00 0.00 C ATOM 45 CZ TYR A 3 -2.499 8.135 5.141 1.00 0.00 C ATOM 46 OH TYR A 3 -1.319 7.993 5.833 1.00 0.00 O ATOM 0 H TYR A 3 -7.329 10.624 4.314 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.608 10.362 1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.005 8.269 3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.172 7.921 2.130 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.651 9.123 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.806 7.701 5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.543 8.860 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.699 7.437 6.762 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.506 7.651 6.732 1.00 0.00 H new ATOM 56 N THR A 4 -7.619 9.314 0.516 1.00 0.00 N ATOM 57 CA THR A 4 -8.718 9.185 -0.412 1.00 0.00 C ATOM 58 C THR A 4 -8.860 7.723 -0.804 1.00 0.00 C ATOM 59 O THR A 4 -8.292 6.857 -0.142 1.00 0.00 O ATOM 60 CB THR A 4 -8.498 10.059 -1.661 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.100 10.099 -1.984 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.011 11.471 -1.433 1.00 0.00 C ATOM 0 H THR A 4 -6.778 8.812 0.233 1.00 0.00 H new ATOM 0 HA THR A 4 -9.633 9.529 0.069 1.00 0.00 H new ATOM 0 HB THR A 4 -9.054 9.620 -2.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.888 10.953 -2.415 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.844 12.068 -2.330 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.078 11.439 -1.212 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.480 11.920 -0.594 1.00 0.00 H new ATOM 70 N ASP A 5 -9.569 7.437 -1.878 1.00 0.00 N ATOM 71 CA ASP A 5 -9.807 6.053 -2.267 1.00 0.00 C ATOM 72 C ASP A 5 -8.674 5.556 -3.149 1.00 0.00 C ATOM 73 O ASP A 5 -7.995 6.345 -3.805 1.00 0.00 O ATOM 74 CB ASP A 5 -11.132 5.920 -3.027 1.00 0.00 C ATOM 75 CG ASP A 5 -12.333 6.358 -2.215 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.919 5.515 -1.512 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.707 7.550 -2.297 1.00 0.00 O ATOM 0 H ASP A 5 -9.988 8.133 -2.494 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.857 5.452 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.082 6.515 -3.939 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.266 4.882 -3.331 1.00 0.00 H new ATOM 82 N CYS A 6 -8.460 4.248 -3.136 1.00 0.00 N ATOM 83 CA CYS A 6 -7.428 3.626 -3.949 1.00 0.00 C ATOM 84 C CYS A 6 -7.751 3.775 -5.430 1.00 0.00 C ATOM 85 O CYS A 6 -8.889 3.581 -5.852 1.00 0.00 O ATOM 86 CB CYS A 6 -7.302 2.144 -3.605 1.00 0.00 C ATOM 87 SG CYS A 6 -7.232 1.799 -1.831 1.00 0.00 S ATOM 0 H CYS A 6 -8.994 3.593 -2.565 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.483 4.127 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.149 1.609 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.403 1.748 -4.077 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.349 2.572 -1.273 1.00 0.00 H new ATOM 93 N THR A 7 -6.745 4.125 -6.210 1.00 0.00 N ATOM 94 CA THR A 7 -6.916 4.301 -7.643 1.00 0.00 C ATOM 95 C THR A 7 -6.342 3.119 -8.412 1.00 0.00 C ATOM 96 O THR A 7 -6.748 2.841 -9.540 1.00 0.00 O ATOM 97 CB THR A 7 -6.220 5.592 -8.111 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.534 6.663 -7.215 1.00 0.00 O ATOM 99 CG2 THR A 7 -6.648 5.973 -9.522 1.00 0.00 C ATOM 0 H THR A 7 -5.797 4.294 -5.875 1.00 0.00 H new ATOM 0 HA THR A 7 -7.986 4.367 -7.842 1.00 0.00 H new ATOM 0 HB THR A 7 -5.145 5.412 -8.115 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.088 7.482 -7.515 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.138 6.889 -9.822 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.386 5.170 -10.211 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.726 6.134 -9.544 1.00 0.00 H new ATOM 107 N GLU A 8 -5.415 2.409 -7.794 1.00 0.00 N ATOM 108 CA GLU A 8 -4.700 1.354 -8.482 1.00 0.00 C ATOM 109 C GLU A 8 -4.457 0.174 -7.561 1.00 0.00 C ATOM 110 O GLU A 8 -4.536 0.292 -6.335 1.00 0.00 O ATOM 111 CB GLU A 8 -3.367 1.882 -9.011 1.00 0.00 C ATOM 112 CG GLU A 8 -3.237 1.804 -10.522 1.00 0.00 C ATOM 113 CD GLU A 8 -3.218 0.378 -11.030 1.00 0.00 C ATOM 114 OE1 GLU A 8 -4.247 -0.316 -10.899 1.00 0.00 O ATOM 115 OE2 GLU A 8 -2.172 -0.060 -11.550 1.00 0.00 O ATOM 0 H GLU A 8 -5.142 2.544 -6.821 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.312 1.018 -9.319 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.247 2.919 -8.698 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.555 1.315 -8.555 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.067 2.339 -10.983 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.322 2.309 -10.831 1.00 0.00 H new ATOM 122 N SER A 9 -4.142 -0.953 -8.170 1.00 0.00 N ATOM 123 CA SER A 9 -3.840 -2.166 -7.441 1.00 0.00 C ATOM 124 C SER A 9 -2.363 -2.182 -7.091 1.00 0.00 C ATOM 125 O SER A 9 -1.508 -2.113 -7.974 1.00 0.00 O ATOM 126 CB SER A 9 -4.189 -3.383 -8.296 1.00 0.00 C ATOM 127 OG SER A 9 -5.518 -3.293 -8.781 1.00 0.00 O ATOM 0 H SER A 9 -4.089 -1.052 -9.184 1.00 0.00 H new ATOM 0 HA SER A 9 -4.429 -2.200 -6.525 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.495 -3.455 -9.134 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.073 -4.293 -7.707 1.00 0.00 H new ATOM 0 HG SER A 9 -5.721 -4.081 -9.327 1.00 0.00 H new ATOM 133 N GLY A 10 -2.072 -2.273 -5.805 1.00 0.00 N ATOM 134 CA GLY A 10 -0.707 -2.151 -5.342 1.00 0.00 C ATOM 135 C GLY A 10 -0.522 -0.951 -4.443 1.00 0.00 C ATOM 136 O GLY A 10 0.540 -0.760 -3.865 1.00 0.00 O ATOM 0 H GLY A 10 -2.761 -2.430 -5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.424 -3.055 -4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.039 -2.069 -6.199 1.00 0.00 H new ATOM 140 N GLN A 11 -1.565 -0.151 -4.319 1.00 0.00 N ATOM 141 CA GLN A 11 -1.552 0.993 -3.412 1.00 0.00 C ATOM 142 C GLN A 11 -2.075 0.587 -2.043 1.00 0.00 C ATOM 143 O GLN A 11 -2.734 -0.440 -1.909 1.00 0.00 O ATOM 144 CB GLN A 11 -2.391 2.142 -3.967 1.00 0.00 C ATOM 145 CG GLN A 11 -1.553 3.228 -4.620 1.00 0.00 C ATOM 146 CD GLN A 11 -1.791 3.354 -6.108 1.00 0.00 C ATOM 147 OE1 GLN A 11 -1.160 2.673 -6.909 1.00 0.00 O ATOM 148 NE2 GLN A 11 -2.690 4.249 -6.488 1.00 0.00 N ATOM 0 H GLN A 11 -2.437 -0.269 -4.835 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.521 1.334 -3.316 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.098 1.748 -4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.977 2.580 -3.159 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.772 4.183 -4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.498 3.018 -4.444 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.193 4.795 -5.789 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.879 4.392 -7.480 1.00 0.00 H new ATOM 157 N ASN A 12 -1.772 1.380 -1.025 1.00 0.00 N ATOM 158 CA ASN A 12 -2.211 1.052 0.326 1.00 0.00 C ATOM 159 C ASN A 12 -2.765 2.244 1.087 1.00 0.00 C ATOM 160 O ASN A 12 -3.879 2.165 1.577 1.00 0.00 O ATOM 161 CB ASN A 12 -1.099 0.397 1.142 1.00 0.00 C ATOM 162 CG ASN A 12 0.271 1.036 0.995 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.408 2.220 0.695 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.301 0.243 1.234 1.00 0.00 N ATOM 0 H ASN A 12 -1.233 2.242 -1.104 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.026 0.340 0.193 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.381 0.418 2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.027 -0.651 0.852 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.251 0.609 1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.146 -0.735 1.480 1.00 0.00 H new ATOM 171 N LEU A 13 -1.967 3.309 1.202 1.00 0.00 N ATOM 172 CA LEU A 13 -2.330 4.542 1.942 1.00 0.00 C ATOM 173 C LEU A 13 -3.568 5.240 1.367 1.00 0.00 C ATOM 174 O LEU A 13 -3.530 6.411 0.992 1.00 0.00 O ATOM 175 CB LEU A 13 -1.144 5.514 1.936 1.00 0.00 C ATOM 176 CG LEU A 13 0.079 5.064 2.738 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.269 5.965 2.441 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.230 5.079 4.226 1.00 0.00 C ATOM 0 H LEU A 13 -1.038 3.350 0.783 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.575 4.243 2.961 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.838 5.681 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.481 6.474 2.328 1.00 0.00 H new ATOM 0 HG LEU A 13 0.330 4.045 2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.131 5.632 3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.918 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.025 6.992 2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.649 4.757 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.503 6.089 4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.059 4.402 4.432 1.00 0.00 H new ATOM 190 N CYS A 14 -4.641 4.493 1.290 1.00 0.00 N ATOM 191 CA CYS A 14 -5.907 4.956 0.769 1.00 0.00 C ATOM 192 C CYS A 14 -7.029 4.106 1.369 1.00 0.00 C ATOM 193 O CYS A 14 -6.774 3.009 1.873 1.00 0.00 O ATOM 194 CB CYS A 14 -5.878 4.875 -0.763 1.00 0.00 C ATOM 195 SG CYS A 14 -4.970 3.450 -1.410 1.00 0.00 S ATOM 0 H CYS A 14 -4.661 3.520 1.596 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.088 5.995 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.902 4.838 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.429 5.787 -1.156 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.811 2.574 -1.874 1.00 0.00 H new ATOM 201 N LEU A 15 -8.261 4.597 1.342 1.00 0.00 N ATOM 202 CA LEU A 15 -9.383 3.820 1.855 1.00 0.00 C ATOM 203 C LEU A 15 -9.774 2.763 0.834 1.00 0.00 C ATOM 204 O LEU A 15 -10.478 3.040 -0.138 1.00 0.00 O ATOM 205 CB LEU A 15 -10.599 4.696 2.208 1.00 0.00 C ATOM 206 CG LEU A 15 -10.434 6.207 1.986 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.793 6.886 1.953 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.577 6.827 3.083 1.00 0.00 C ATOM 0 H LEU A 15 -8.508 5.517 0.976 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.059 3.345 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.450 4.354 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.849 4.529 3.256 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.935 6.355 1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.661 7.956 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.388 6.470 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.306 6.720 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.475 7.897 2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.052 6.665 4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.591 6.363 3.080 1.00 0.00 H new ATOM 220 N CYS A 16 -9.270 1.560 1.049 1.00 0.00 N ATOM 221 CA CYS A 16 -9.525 0.438 0.171 1.00 0.00 C ATOM 222 C CYS A 16 -10.951 -0.057 0.333 1.00 0.00 C ATOM 223 O CYS A 16 -11.819 0.226 -0.491 1.00 0.00 O ATOM 224 CB CYS A 16 -8.533 -0.685 0.480 1.00 0.00 C ATOM 225 SG CYS A 16 -8.903 -2.271 -0.312 1.00 0.00 S ATOM 0 H CYS A 16 -8.670 1.336 1.843 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.395 0.760 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.538 -0.365 0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.500 -0.834 1.559 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.990 -2.537 -1.198 1.00 0.00 H new ATOM 231 N GLU A 17 -11.175 -0.788 1.408 1.00 0.00 N ATOM 232 CA GLU A 17 -12.484 -1.343 1.703 1.00 0.00 C ATOM 233 C GLU A 17 -13.289 -0.304 2.475 1.00 0.00 C ATOM 234 O GLU A 17 -12.686 0.622 3.006 1.00 0.00 O ATOM 235 CB GLU A 17 -12.303 -2.625 2.522 1.00 0.00 C ATOM 236 CG GLU A 17 -13.256 -3.754 2.153 1.00 0.00 C ATOM 237 CD GLU A 17 -14.672 -3.525 2.632 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.988 -3.937 3.767 1.00 0.00 O ATOM 239 OE2 GLU A 17 -15.471 -2.928 1.885 1.00 0.00 O ATOM 0 H GLU A 17 -10.459 -1.014 2.099 1.00 0.00 H new ATOM 0 HA GLU A 17 -13.021 -1.591 0.787 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.279 -2.977 2.399 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.434 -2.387 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.262 -3.875 1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.884 -4.687 2.576 1.00 0.00 H new ATOM 246 N GLY A 18 -14.624 -0.479 2.514 1.00 0.00 N ATOM 247 CA GLY A 18 -15.554 0.427 3.211 1.00 0.00 C ATOM 248 C GLY A 18 -14.909 1.648 3.838 1.00 0.00 C ATOM 249 O GLY A 18 -14.822 2.706 3.214 1.00 0.00 O ATOM 0 H GLY A 18 -15.091 -1.262 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.313 0.759 2.503 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.069 -0.134 3.991 1.00 0.00 H new ATOM 253 N SER A 19 -14.458 1.500 5.073 1.00 0.00 N ATOM 254 CA SER A 19 -13.677 2.533 5.731 1.00 0.00 C ATOM 255 C SER A 19 -12.334 1.972 6.181 1.00 0.00 C ATOM 256 O SER A 19 -11.691 2.496 7.091 1.00 0.00 O ATOM 257 CB SER A 19 -14.444 3.097 6.924 1.00 0.00 C ATOM 258 OG SER A 19 -14.956 2.058 7.745 1.00 0.00 O ATOM 0 H SER A 19 -14.621 0.669 5.642 1.00 0.00 H new ATOM 0 HA SER A 19 -13.497 3.340 5.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.787 3.738 7.512 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.264 3.721 6.570 1.00 0.00 H new ATOM 0 HG SER A 19 -15.441 2.448 8.502 1.00 0.00 H new ATOM 264 N ASN A 20 -11.927 0.887 5.540 1.00 0.00 N ATOM 265 CA ASN A 20 -10.633 0.281 5.802 1.00 0.00 C ATOM 266 C ASN A 20 -9.543 1.057 5.104 1.00 0.00 C ATOM 267 O ASN A 20 -9.300 0.895 3.904 1.00 0.00 O ATOM 268 CB ASN A 20 -10.608 -1.175 5.360 1.00 0.00 C ATOM 269 CG ASN A 20 -11.418 -2.044 6.286 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.883 -2.654 7.212 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.715 -2.080 6.069 1.00 0.00 N ATOM 0 H ASN A 20 -12.479 0.406 4.830 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.458 0.310 6.877 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.000 -1.256 4.346 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.578 -1.531 5.332 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.319 -2.629 6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.116 -1.559 5.289 1.00 0.00 H new ATOM 278 N VAL A 21 -8.899 1.896 5.873 1.00 0.00 N ATOM 279 CA VAL A 21 -7.827 2.729 5.368 1.00 0.00 C ATOM 280 C VAL A 21 -6.518 1.972 5.481 1.00 0.00 C ATOM 281 O VAL A 21 -5.932 1.884 6.561 1.00 0.00 O ATOM 282 CB VAL A 21 -7.714 4.054 6.150 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.685 4.973 5.509 1.00 0.00 C ATOM 284 CG2 VAL A 21 -9.069 4.738 6.247 1.00 0.00 C ATOM 0 H VAL A 21 -9.098 2.025 6.865 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.047 2.970 4.328 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.377 3.826 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.622 5.901 6.077 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.711 4.483 5.506 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.983 5.194 4.484 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.967 5.670 6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.442 4.951 5.245 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.771 4.083 6.763 1.00 0.00 H new ATOM 294 N CYS A 22 -6.083 1.404 4.374 1.00 0.00 N ATOM 295 CA CYS A 22 -4.884 0.593 4.361 1.00 0.00 C ATOM 296 C CYS A 22 -3.640 1.469 4.488 1.00 0.00 C ATOM 297 O CYS A 22 -3.670 2.663 4.169 1.00 0.00 O ATOM 298 CB CYS A 22 -4.836 -0.247 3.081 1.00 0.00 C ATOM 299 SG CYS A 22 -4.771 -2.025 3.371 1.00 0.00 S ATOM 0 H CYS A 22 -6.545 1.490 3.469 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.905 -0.081 5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.714 -0.020 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.963 0.048 2.498 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.970 -2.471 3.604 1.00 0.00 H new ATOM 305 N GLY A 23 -2.560 0.874 4.975 1.00 0.00 N ATOM 306 CA GLY A 23 -1.317 1.596 5.135 1.00 0.00 C ATOM 307 C GLY A 23 -0.126 0.750 4.743 1.00 0.00 C ATOM 308 O GLY A 23 -0.269 -0.202 3.978 1.00 0.00 O ATOM 0 H GLY A 23 -2.525 -0.104 5.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.339 2.499 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.212 1.915 6.172 1.00 0.00 H new ATOM 312 N GLN A 24 1.037 1.039 5.302 1.00 0.00 N ATOM 313 CA GLN A 24 2.241 0.331 4.906 1.00 0.00 C ATOM 314 C GLN A 24 2.363 -0.952 5.710 1.00 0.00 C ATOM 315 O GLN A 24 2.147 -0.970 6.920 1.00 0.00 O ATOM 316 CB GLN A 24 3.482 1.206 5.085 1.00 0.00 C ATOM 317 CG GLN A 24 4.753 0.566 4.547 1.00 0.00 C ATOM 318 CD GLN A 24 5.924 1.528 4.489 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.640 2.803 4.272 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 7.078 1.124 4.623 1.00 0.00 N flip ATOM 0 H GLN A 24 1.172 1.749 6.022 1.00 0.00 H new ATOM 0 HA GLN A 24 2.169 0.083 3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.322 2.159 4.581 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.614 1.425 6.145 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.019 -0.284 5.176 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.561 0.175 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.255 0.133 4.789 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.857 1.780 4.568 1.00 0.00 H new ATOM 329 N GLY A 25 2.693 -2.026 5.011 1.00 0.00 N ATOM 330 CA GLY A 25 2.589 -3.353 5.578 1.00 0.00 C ATOM 331 C GLY A 25 1.365 -4.049 5.038 1.00 0.00 C ATOM 332 O GLY A 25 1.175 -5.253 5.220 1.00 0.00 O ATOM 0 H GLY A 25 3.035 -2.001 4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.482 -3.931 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.532 -3.290 6.665 1.00 0.00 H new ATOM 336 N ASN A 26 0.553 -3.271 4.339 1.00 0.00 N ATOM 337 CA ASN A 26 -0.604 -3.784 3.638 1.00 0.00 C ATOM 338 C ASN A 26 -0.556 -3.329 2.193 1.00 0.00 C ATOM 339 O ASN A 26 0.213 -2.429 1.842 1.00 0.00 O ATOM 340 CB ASN A 26 -1.901 -3.308 4.294 1.00 0.00 C ATOM 341 CG ASN A 26 -2.105 -3.876 5.683 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.693 -4.942 5.850 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.635 -3.164 6.698 1.00 0.00 N ATOM 0 H ASN A 26 0.682 -2.264 4.244 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.585 -4.873 3.683 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.895 -2.219 4.350 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.745 -3.590 3.665 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.757 -3.497 7.654 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.152 -2.283 6.522 1.00 0.00 H new ATOM 350 N LYS A 27 -1.350 -3.970 1.359 1.00 0.00 N ATOM 351 CA LYS A 27 -1.407 -3.637 -0.049 1.00 0.00 C ATOM 352 C LYS A 27 -2.794 -3.936 -0.605 1.00 0.00 C ATOM 353 O LYS A 27 -3.266 -5.070 -0.539 1.00 0.00 O ATOM 354 CB LYS A 27 -0.337 -4.428 -0.812 1.00 0.00 C ATOM 355 CG LYS A 27 -0.380 -4.244 -2.320 1.00 0.00 C ATOM 356 CD LYS A 27 0.929 -4.675 -2.970 1.00 0.00 C ATOM 357 CE LYS A 27 1.285 -6.124 -2.650 1.00 0.00 C ATOM 358 NZ LYS A 27 0.284 -7.086 -3.185 1.00 0.00 N ATOM 0 H LYS A 27 -1.970 -4.731 1.636 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.211 -2.572 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.647 -4.130 -0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.453 -5.487 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.203 -4.825 -2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.578 -3.198 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.853 -4.552 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.733 -4.022 -2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.265 -6.355 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.361 -6.246 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.596 -8.058 -2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.636 -6.918 -2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.192 -6.955 -4.213 1.00 0.00 H new ATOM 372 N CYS A 28 -3.449 -2.925 -1.144 1.00 0.00 N ATOM 373 CA CYS A 28 -4.765 -3.111 -1.719 1.00 0.00 C ATOM 374 C CYS A 28 -4.649 -3.486 -3.185 1.00 0.00 C ATOM 375 O CYS A 28 -3.833 -2.929 -3.918 1.00 0.00 O ATOM 376 CB CYS A 28 -5.612 -1.845 -1.585 1.00 0.00 C ATOM 377 SG CYS A 28 -7.167 -1.905 -2.511 1.00 0.00 S ATOM 0 H CYS A 28 -3.092 -1.971 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.255 -3.917 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.834 -1.677 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.028 -0.991 -1.928 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.153 -1.589 -1.725 1.00 0.00 H new ATOM 383 N ILE A 29 -5.459 -4.435 -3.604 1.00 0.00 N ATOM 384 CA ILE A 29 -5.500 -4.845 -4.991 1.00 0.00 C ATOM 385 C ILE A 29 -6.929 -4.820 -5.510 1.00 0.00 C ATOM 386 O ILE A 29 -7.832 -5.423 -4.924 1.00 0.00 O ATOM 387 CB ILE A 29 -4.892 -6.246 -5.193 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.313 -7.172 -4.051 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.374 -6.159 -5.292 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.858 -8.605 -4.222 1.00 0.00 C ATOM 0 H ILE A 29 -6.104 -4.941 -2.997 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.898 -4.135 -5.557 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.267 -6.661 -6.128 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.912 -6.783 -3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.399 -7.154 -3.964 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.961 -7.158 -5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.100 -5.529 -6.138 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.974 -5.728 -4.374 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.195 -9.198 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.280 -9.014 -5.140 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.770 -8.637 -4.278 1.00 0.00 H new ATOM 402 N LEU A 30 -7.125 -4.084 -6.587 1.00 0.00 N ATOM 403 CA LEU A 30 -8.409 -4.011 -7.253 1.00 0.00 C ATOM 404 C LEU A 30 -8.463 -5.053 -8.361 1.00 0.00 C ATOM 405 O LEU A 30 -8.247 -4.744 -9.534 1.00 0.00 O ATOM 406 CB LEU A 30 -8.660 -2.606 -7.825 1.00 0.00 C ATOM 407 CG LEU A 30 -8.869 -1.489 -6.793 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.556 -1.087 -6.139 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.531 -0.284 -7.443 1.00 0.00 C ATOM 0 H LEU A 30 -6.397 -3.519 -7.025 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.193 -4.215 -6.523 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.814 -2.336 -8.458 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.539 -2.649 -8.469 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.526 -1.872 -6.013 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.739 -0.294 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.123 -1.950 -5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.864 -0.729 -6.902 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.672 0.499 -6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.897 0.090 -8.247 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.499 -0.576 -7.850 1.00 0.00 H new ATOM 421 N GLY A 31 -8.742 -6.287 -7.979 1.00 0.00 N ATOM 422 CA GLY A 31 -8.711 -7.380 -8.924 1.00 0.00 C ATOM 423 C GLY A 31 -10.075 -7.700 -9.493 1.00 0.00 C ATOM 424 O GLY A 31 -10.630 -6.926 -10.278 1.00 0.00 O ATOM 0 H GLY A 31 -8.991 -6.552 -7.026 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -8.031 -7.131 -9.739 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.309 -8.267 -8.434 1.00 0.00 H new ATOM 428 N ARG A 32 -10.621 -8.836 -9.088 1.00 0.00 N ATOM 429 CA ARG A 32 -11.879 -9.323 -9.630 1.00 0.00 C ATOM 430 C ARG A 32 -12.558 -10.261 -8.637 1.00 0.00 C ATOM 431 O ARG A 32 -11.912 -10.772 -7.718 1.00 0.00 O ATOM 432 CB ARG A 32 -11.624 -10.038 -10.962 1.00 0.00 C ATOM 433 CG ARG A 32 -10.508 -11.069 -10.893 1.00 0.00 C ATOM 434 CD ARG A 32 -10.127 -11.580 -12.272 1.00 0.00 C ATOM 435 NE ARG A 32 -11.201 -12.347 -12.900 1.00 0.00 N ATOM 436 CZ ARG A 32 -11.084 -12.972 -14.071 1.00 0.00 C ATOM 437 NH1 ARG A 32 -9.952 -12.890 -14.761 1.00 0.00 N ATOM 438 NH2 ARG A 32 -12.109 -13.656 -14.562 1.00 0.00 N ATOM 0 H ARG A 32 -10.208 -9.442 -8.379 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.544 -8.477 -9.806 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.542 -10.529 -11.283 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.377 -9.297 -11.722 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.634 -10.627 -10.415 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.824 -11.906 -10.270 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.867 -10.735 -12.910 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.237 -12.205 -12.192 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.095 -12.408 -12.412 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.170 -12.348 -14.395 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.865 -13.369 -15.657 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.986 -13.703 -14.043 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.020 -14.135 -15.458 1.00 0.00 H new ATOM 452 N GLY A 33 -13.857 -10.463 -8.813 1.00 0.00 N ATOM 453 CA GLY A 33 -14.605 -11.333 -7.924 1.00 0.00 C ATOM 454 C GLY A 33 -14.821 -10.701 -6.568 1.00 0.00 C ATOM 455 O GLY A 33 -15.393 -9.620 -6.464 1.00 0.00 O ATOM 0 H GLY A 33 -14.409 -10.038 -9.558 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.570 -11.568 -8.373 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.071 -12.276 -7.804 1.00 0.00 H new ATOM 459 N ASP A 34 -14.351 -11.367 -5.526 1.00 0.00 N ATOM 460 CA ASP A 34 -14.405 -10.816 -4.178 1.00 0.00 C ATOM 461 C ASP A 34 -13.087 -10.130 -3.859 1.00 0.00 C ATOM 462 O ASP A 34 -12.958 -9.423 -2.862 1.00 0.00 O ATOM 463 CB ASP A 34 -14.687 -11.907 -3.141 1.00 0.00 C ATOM 464 CG ASP A 34 -16.117 -12.398 -3.177 1.00 0.00 C ATOM 465 OD1 ASP A 34 -16.423 -13.294 -3.994 1.00 0.00 O ATOM 466 OD2 ASP A 34 -16.943 -11.899 -2.385 1.00 0.00 O ATOM 0 H ASP A 34 -13.926 -12.292 -5.586 1.00 0.00 H new ATOM 0 HA ASP A 34 -15.220 -10.093 -4.135 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.015 -12.748 -3.314 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -14.466 -11.521 -2.146 1.00 0.00 H new ATOM 471 N SER A 35 -12.109 -10.348 -4.722 1.00 0.00 N ATOM 472 CA SER A 35 -10.796 -9.748 -4.566 1.00 0.00 C ATOM 473 C SER A 35 -10.686 -8.527 -5.472 1.00 0.00 C ATOM 474 O SER A 35 -9.602 -8.091 -5.853 1.00 0.00 O ATOM 475 CB SER A 35 -9.724 -10.781 -4.899 1.00 0.00 C ATOM 476 OG SER A 35 -8.441 -10.374 -4.460 1.00 0.00 O ATOM 0 H SER A 35 -12.202 -10.942 -5.546 1.00 0.00 H new ATOM 0 HA SER A 35 -10.651 -9.424 -3.535 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.981 -11.733 -4.434 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.703 -10.947 -5.976 1.00 0.00 H new ATOM 0 HG SER A 35 -8.280 -9.447 -4.735 1.00 0.00 H new ATOM 482 N LYS A 36 -11.844 -7.991 -5.812 1.00 0.00 N ATOM 483 CA LYS A 36 -11.946 -6.789 -6.624 1.00 0.00 C ATOM 484 C LYS A 36 -11.403 -5.584 -5.870 1.00 0.00 C ATOM 485 O LYS A 36 -10.984 -4.602 -6.469 1.00 0.00 O ATOM 486 CB LYS A 36 -13.407 -6.555 -6.995 1.00 0.00 C ATOM 487 CG LYS A 36 -14.353 -6.773 -5.826 1.00 0.00 C ATOM 488 CD LYS A 36 -15.725 -6.177 -6.091 1.00 0.00 C ATOM 489 CE LYS A 36 -16.611 -6.251 -4.859 1.00 0.00 C ATOM 490 NZ LYS A 36 -16.077 -5.425 -3.743 1.00 0.00 N ATOM 0 H LYS A 36 -12.745 -8.378 -5.532 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.353 -6.922 -7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.524 -5.537 -7.367 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -13.682 -7.225 -7.809 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -14.452 -7.841 -5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -13.929 -6.325 -4.927 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.618 -5.138 -6.401 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.201 -6.708 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -17.616 -5.913 -5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -16.697 -7.288 -4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -16.831 -5.251 -3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -15.292 -5.929 -3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.734 -4.517 -4.116 1.00 0.00 H new ATOM 504 N ASN A 37 -11.469 -5.657 -4.557 1.00 0.00 N ATOM 505 CA ASN A 37 -10.937 -4.636 -3.680 1.00 0.00 C ATOM 506 C ASN A 37 -10.574 -5.278 -2.349 1.00 0.00 C ATOM 507 O ASN A 37 -11.418 -5.404 -1.461 1.00 0.00 O ATOM 508 CB ASN A 37 -11.965 -3.520 -3.479 1.00 0.00 C ATOM 509 CG ASN A 37 -11.472 -2.451 -2.533 1.00 0.00 C ATOM 510 OD1 ASN A 37 -11.703 -2.518 -1.329 1.00 0.00 O ATOM 511 ND2 ASN A 37 -10.776 -1.462 -3.068 1.00 0.00 N ATOM 0 H ASN A 37 -11.900 -6.438 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.046 -4.193 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -12.201 -3.069 -4.443 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.890 -3.947 -3.091 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.409 -0.718 -2.475 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.606 -1.444 -4.074 1.00 0.00 H new ATOM 518 N GLN A 38 -9.340 -5.728 -2.226 1.00 0.00 N ATOM 519 CA GLN A 38 -8.924 -6.432 -1.024 1.00 0.00 C ATOM 520 C GLN A 38 -7.664 -5.828 -0.427 1.00 0.00 C ATOM 521 O GLN A 38 -6.740 -5.443 -1.146 1.00 0.00 O ATOM 522 CB GLN A 38 -8.687 -7.911 -1.334 1.00 0.00 C ATOM 523 CG GLN A 38 -8.138 -8.698 -0.152 1.00 0.00 C ATOM 524 CD GLN A 38 -9.127 -8.833 0.992 1.00 0.00 C ATOM 525 OE1 GLN A 38 -10.338 -8.890 0.780 1.00 0.00 O ATOM 526 NE2 GLN A 38 -8.615 -8.874 2.212 1.00 0.00 N ATOM 0 H GLN A 38 -8.614 -5.621 -2.934 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.726 -6.334 -0.292 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.626 -8.362 -1.656 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.991 -7.992 -2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.847 -9.692 -0.490 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.235 -8.209 0.213 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.605 -8.824 2.343 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.231 -8.956 3.021 1.00 0.00 H new ATOM 535 N CYS A 39 -7.645 -5.743 0.895 1.00 0.00 N ATOM 536 CA CYS A 39 -6.455 -5.359 1.625 1.00 0.00 C ATOM 537 C CYS A 39 -5.646 -6.600 1.987 1.00 0.00 C ATOM 538 O CYS A 39 -5.904 -7.247 3.003 1.00 0.00 O ATOM 539 CB CYS A 39 -6.828 -4.589 2.893 1.00 0.00 C ATOM 540 SG CYS A 39 -7.390 -2.891 2.607 1.00 0.00 S ATOM 0 H CYS A 39 -8.453 -5.938 1.486 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.851 -4.710 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.614 -5.135 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.963 -4.565 3.555 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.362 -2.098 2.546 1.00 0.00 H new ATOM 546 N VAL A 40 -4.698 -6.953 1.135 1.00 0.00 N ATOM 547 CA VAL A 40 -3.824 -8.076 1.400 1.00 0.00 C ATOM 548 C VAL A 40 -2.591 -7.593 2.155 1.00 0.00 C ATOM 549 O VAL A 40 -2.274 -6.401 2.137 1.00 0.00 O ATOM 550 CB VAL A 40 -3.414 -8.774 0.081 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.347 -7.990 -0.667 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.960 -10.204 0.337 1.00 0.00 C ATOM 0 H VAL A 40 -4.516 -6.475 0.253 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.357 -8.803 2.012 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.299 -8.807 -0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.088 -8.514 -1.587 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.728 -6.998 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.460 -7.895 -0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.678 -10.671 -0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.102 -10.199 1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.774 -10.768 0.792 1.00 0.00 H new ATOM 562 N THR A 41 -1.905 -8.500 2.827 1.00 0.00 N ATOM 563 CA THR A 41 -0.716 -8.137 3.572 1.00 0.00 C ATOM 564 C THR A 41 0.515 -8.220 2.690 1.00 0.00 C ATOM 565 O THR A 41 0.768 -9.234 2.033 1.00 0.00 O ATOM 566 CB THR A 41 -0.537 -9.025 4.818 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.735 -10.405 4.472 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.512 -8.626 5.917 1.00 0.00 C ATOM 0 H THR A 41 -2.150 -9.489 2.871 1.00 0.00 H new ATOM 0 HA THR A 41 -0.842 -7.107 3.907 1.00 0.00 H new ATOM 0 HB THR A 41 0.478 -8.886 5.190 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.230 -10.614 3.659 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.365 -9.268 6.785 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.337 -7.588 6.200 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.534 -8.735 5.554 1.00 0.00 H new ATOM 576 N GLY A 42 1.258 -7.134 2.665 1.00 0.00 N ATOM 577 CA GLY A 42 2.428 -7.043 1.830 1.00 0.00 C ATOM 578 C GLY A 42 2.951 -5.633 1.791 1.00 0.00 C ATOM 579 O GLY A 42 2.801 -4.887 2.752 1.00 0.00 O ATOM 0 H GLY A 42 1.067 -6.299 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.202 -7.712 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.186 -7.373 0.820 1.00 0.00 H new ATOM 583 N GLU A 43 3.536 -5.250 0.682 1.00 0.00 N ATOM 584 CA GLU A 43 4.129 -3.931 0.569 1.00 0.00 C ATOM 585 C GLU A 43 3.497 -3.178 -0.592 1.00 0.00 C ATOM 586 O GLU A 43 3.750 -3.486 -1.757 1.00 0.00 O ATOM 587 CB GLU A 43 5.643 -4.037 0.365 1.00 0.00 C ATOM 588 CG GLU A 43 6.327 -5.072 1.255 1.00 0.00 C ATOM 589 CD GLU A 43 6.181 -4.797 2.740 1.00 0.00 C ATOM 590 OE1 GLU A 43 6.685 -3.759 3.210 1.00 0.00 O ATOM 591 OE2 GLU A 43 5.590 -5.642 3.454 1.00 0.00 O ATOM 0 H GLU A 43 3.616 -5.828 -0.155 1.00 0.00 H new ATOM 0 HA GLU A 43 3.943 -3.385 1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.841 -4.285 -0.678 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.092 -3.061 0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.913 -6.056 1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.387 -5.109 1.005 1.00 0.00 H new ATOM 598 N GLY A 44 2.658 -2.211 -0.271 1.00 0.00 N ATOM 599 CA GLY A 44 1.968 -1.464 -1.298 1.00 0.00 C ATOM 600 C GLY A 44 2.717 -0.220 -1.733 1.00 0.00 C ATOM 601 O GLY A 44 3.949 -0.205 -1.783 1.00 0.00 O ATOM 0 H GLY A 44 2.441 -1.928 0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.811 -2.108 -2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.983 -1.178 -0.931 1.00 0.00 H new ATOM 605 N THR A 45 1.962 0.825 -2.034 1.00 0.00 N ATOM 606 CA THR A 45 2.523 2.069 -2.524 1.00 0.00 C ATOM 607 C THR A 45 1.638 3.237 -2.092 1.00 0.00 C ATOM 608 O THR A 45 0.416 3.090 -1.976 1.00 0.00 O ATOM 609 CB THR A 45 2.648 2.035 -4.070 1.00 0.00 C ATOM 610 OG1 THR A 45 4.024 2.140 -4.457 1.00 0.00 O ATOM 611 CG2 THR A 45 1.858 3.146 -4.752 1.00 0.00 C ATOM 0 H THR A 45 0.946 0.832 -1.945 1.00 0.00 H new ATOM 0 HA THR A 45 3.519 2.199 -2.101 1.00 0.00 H new ATOM 0 HB THR A 45 2.230 1.082 -4.393 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.092 2.116 -5.434 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.984 3.071 -5.832 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.802 3.048 -4.502 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.223 4.115 -4.410 1.00 0.00 H new ATOM 619 N PRO A 46 2.245 4.396 -1.816 1.00 0.00 N ATOM 620 CA PRO A 46 1.502 5.608 -1.485 1.00 0.00 C ATOM 621 C PRO A 46 0.574 6.033 -2.620 1.00 0.00 C ATOM 622 O PRO A 46 1.016 6.302 -3.737 1.00 0.00 O ATOM 623 CB PRO A 46 2.596 6.661 -1.263 1.00 0.00 C ATOM 624 CG PRO A 46 3.840 5.881 -1.002 1.00 0.00 C ATOM 625 CD PRO A 46 3.702 4.614 -1.793 1.00 0.00 C ATOM 0 HA PRO A 46 0.857 5.467 -0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.709 7.302 -2.137 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.354 7.310 -0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.724 6.440 -1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.952 5.668 0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.110 4.719 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.227 3.784 -1.321 1.00 0.00 H new ATOM 633 N LYS A 47 -0.714 6.081 -2.322 1.00 0.00 N ATOM 634 CA LYS A 47 -1.700 6.558 -3.265 1.00 0.00 C ATOM 635 C LYS A 47 -1.774 8.079 -3.181 1.00 0.00 C ATOM 636 O LYS A 47 -2.113 8.642 -2.141 1.00 0.00 O ATOM 637 CB LYS A 47 -3.053 5.923 -2.936 1.00 0.00 C ATOM 638 CG LYS A 47 -4.134 6.202 -3.957 1.00 0.00 C ATOM 639 CD LYS A 47 -5.017 7.367 -3.542 1.00 0.00 C ATOM 640 CE LYS A 47 -5.567 8.104 -4.755 1.00 0.00 C ATOM 641 NZ LYS A 47 -6.085 9.454 -4.413 1.00 0.00 N ATOM 0 H LYS A 47 -1.099 5.791 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.424 6.280 -4.282 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.923 4.844 -2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.385 6.286 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.675 6.420 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.747 5.311 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.842 7.001 -2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.444 8.058 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.782 8.199 -5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.367 7.514 -5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.750 9.768 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.576 9.416 -3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.293 10.125 -4.353 1.00 0.00 H new ATOM 655 N PRO A 48 -1.430 8.747 -4.289 1.00 0.00 N ATOM 656 CA PRO A 48 -1.206 10.194 -4.318 1.00 0.00 C ATOM 657 C PRO A 48 -2.413 11.047 -3.971 1.00 0.00 C ATOM 658 O PRO A 48 -3.573 10.665 -4.156 1.00 0.00 O ATOM 659 CB PRO A 48 -0.783 10.481 -5.756 1.00 0.00 C ATOM 660 CG PRO A 48 -1.206 9.295 -6.551 1.00 0.00 C ATOM 661 CD PRO A 48 -1.215 8.128 -5.607 1.00 0.00 C ATOM 0 HA PRO A 48 -0.470 10.455 -3.557 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.256 11.390 -6.128 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.294 10.632 -5.823 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.194 9.451 -6.984 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.519 9.118 -7.379 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.008 7.421 -5.852 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.275 7.577 -5.642 1.00 0.00 H new ATOM 669 N GLN A 49 -2.085 12.224 -3.484 1.00 0.00 N ATOM 670 CA GLN A 49 -3.042 13.276 -3.209 1.00 0.00 C ATOM 671 C GLN A 49 -2.786 14.430 -4.163 1.00 0.00 C ATOM 672 O GLN A 49 -3.644 15.286 -4.386 1.00 0.00 O ATOM 673 CB GLN A 49 -2.916 13.751 -1.768 1.00 0.00 C ATOM 674 CG GLN A 49 -1.479 13.899 -1.313 1.00 0.00 C ATOM 675 CD GLN A 49 -1.353 14.615 0.017 1.00 0.00 C ATOM 676 OE1 GLN A 49 -1.388 13.992 1.077 1.00 0.00 O ATOM 677 NE2 GLN A 49 -1.205 15.930 -0.024 1.00 0.00 N ATOM 0 H GLN A 49 -1.124 12.483 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.053 12.893 -3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.425 14.709 -1.662 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.427 13.045 -1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.025 12.911 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.918 14.447 -2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.180 16.413 -0.922 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.115 16.460 0.843 1.00 0.00 H new ATOM 686 N SER A 50 -1.577 14.444 -4.709 1.00 0.00 N ATOM 687 CA SER A 50 -1.190 15.411 -5.722 1.00 0.00 C ATOM 688 C SER A 50 -1.511 14.883 -7.125 1.00 0.00 C ATOM 689 O SER A 50 -2.390 15.411 -7.804 1.00 0.00 O ATOM 690 CB SER A 50 0.304 15.719 -5.601 1.00 0.00 C ATOM 691 OG SER A 50 0.667 15.911 -4.243 1.00 0.00 O ATOM 0 H SER A 50 -0.839 13.785 -4.461 1.00 0.00 H new ATOM 0 HA SER A 50 -1.758 16.328 -5.564 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.885 14.900 -6.026 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.544 16.613 -6.177 1.00 0.00 H new ATOM 0 HG SER A 50 1.626 16.105 -4.185 1.00 0.00 H new ATOM 697 N HIS A 51 -0.834 13.815 -7.541 1.00 0.00 N ATOM 698 CA HIS A 51 -0.999 13.275 -8.900 1.00 0.00 C ATOM 699 C HIS A 51 -2.281 12.484 -9.047 1.00 0.00 C ATOM 700 O HIS A 51 -2.256 11.271 -9.244 1.00 0.00 O ATOM 701 CB HIS A 51 0.160 12.355 -9.276 1.00 0.00 C ATOM 702 CG HIS A 51 1.330 13.035 -9.906 1.00 0.00 C ATOM 703 ND1 HIS A 51 1.356 13.369 -11.235 1.00 0.00 N ATOM 704 CD2 HIS A 51 2.529 13.402 -9.405 1.00 0.00 C ATOM 705 CE1 HIS A 51 2.517 13.907 -11.532 1.00 0.00 C ATOM 706 NE2 HIS A 51 3.257 13.941 -10.440 1.00 0.00 N ATOM 0 H HIS A 51 -0.167 13.304 -6.963 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.027 14.140 -9.562 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.500 11.839 -8.378 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.210 11.592 -9.961 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.856 13.293 -8.381 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.816 14.262 -12.507 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.208 14.305 -10.375 1.00 0.00 H new TER 715 HIS A 51