USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 32 TYR OH : rot 28:sc= 1.16 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.713! K(o=0.45!,f=-2.3) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.429 K(o=-1,f=-5.1!) USER MOD Set 2.2: A 13 TYR OH : rot 180:sc= -0.591 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-0.36) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0358 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -41:sc= 0.556 USER MOD Single : A 24 THR OG1 : rot 8:sc= 1.2 USER MOD Single : A 26 GLN : amide:sc= -0.55 K(o=-0.55,f=-1.9) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= -0.099 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.095 5.841 -1.967 1.00 0.00 N ATOM 17 CA GLN A 2 -3.893 6.277 -1.333 1.00 0.00 C ATOM 18 C GLN A 2 -2.942 6.867 -2.375 1.00 0.00 C ATOM 19 O GLN A 2 -2.849 6.373 -3.499 1.00 0.00 O ATOM 20 CB GLN A 2 -3.248 5.147 -0.536 1.00 0.00 C ATOM 21 CG GLN A 2 -2.133 5.620 0.370 1.00 0.00 C ATOM 22 CD GLN A 2 -2.610 6.688 1.332 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.562 7.882 1.023 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.085 6.281 2.478 1.00 0.00 N ATOM 0 HA GLN A 2 -4.134 7.062 -0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.011 4.653 0.065 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.855 4.402 -1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.737 4.774 0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.315 6.013 -0.234 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.107 5.285 2.696 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.434 6.959 3.155 1.00 0.00 H new ATOM 33 N SER A 3 -2.276 7.925 -2.008 1.00 0.00 N ATOM 34 CA SER A 3 -1.428 8.652 -2.915 1.00 0.00 C ATOM 35 C SER A 3 0.009 8.094 -2.938 1.00 0.00 C ATOM 36 O SER A 3 0.365 7.219 -2.136 1.00 0.00 O ATOM 37 CB SER A 3 -1.463 10.116 -2.515 1.00 0.00 C ATOM 38 OG SER A 3 -2.823 10.547 -2.439 1.00 0.00 O ATOM 0 H SER A 3 -2.305 8.312 -1.065 1.00 0.00 H new ATOM 0 HA SER A 3 -1.799 8.539 -3.934 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.970 10.255 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.918 10.718 -3.242 1.00 0.00 H new ATOM 0 HG SER A 3 -2.853 11.492 -2.179 1.00 0.00 H new ATOM 44 N HIS A 4 0.820 8.610 -3.850 1.00 0.00 N ATOM 45 CA HIS A 4 2.190 8.157 -4.056 1.00 0.00 C ATOM 46 C HIS A 4 3.026 8.461 -2.799 1.00 0.00 C ATOM 47 O HIS A 4 3.026 9.597 -2.300 1.00 0.00 O ATOM 48 CB HIS A 4 2.761 8.852 -5.307 1.00 0.00 C ATOM 49 CG HIS A 4 4.023 8.274 -5.861 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.088 9.041 -6.243 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.352 7.006 -6.173 1.00 0.00 C ATOM 52 CE1 HIS A 4 6.017 8.271 -6.765 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.594 7.036 -6.730 1.00 0.00 N ATOM 0 H HIS A 4 0.542 9.365 -4.477 1.00 0.00 H new ATOM 0 HA HIS A 4 2.220 7.080 -4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.001 8.830 -6.089 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.940 9.900 -5.066 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.744 6.128 -6.011 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.967 8.603 -7.156 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.111 6.224 -7.066 1.00 0.00 H new ATOM 62 N TYR A 5 3.689 7.422 -2.287 1.00 0.00 N ATOM 63 CA TYR A 5 4.475 7.452 -1.036 1.00 0.00 C ATOM 64 C TYR A 5 3.583 7.446 0.195 1.00 0.00 C ATOM 65 O TYR A 5 4.030 7.715 1.307 1.00 0.00 O ATOM 66 CB TYR A 5 5.526 8.575 -0.972 1.00 0.00 C ATOM 67 CG TYR A 5 6.709 8.371 -1.883 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.711 8.848 -3.179 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.831 7.695 -1.435 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.799 8.656 -4.003 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.922 7.499 -2.251 1.00 0.00 C ATOM 72 CZ TYR A 5 8.898 7.981 -3.536 1.00 0.00 C ATOM 73 OH TYR A 5 9.979 7.787 -4.360 1.00 0.00 O ATOM 0 H TYR A 5 3.699 6.507 -2.738 1.00 0.00 H new ATOM 0 HA TYR A 5 5.048 6.525 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.046 9.520 -1.225 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.884 8.664 0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.848 9.379 -3.552 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.851 7.314 -0.425 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.786 9.036 -5.014 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.789 6.971 -1.883 1.00 0.00 H new ATOM 0 HH TYR A 5 10.674 7.293 -3.877 1.00 0.00 H new ATOM 83 N GLY A 6 2.331 7.121 -0.009 1.00 0.00 N ATOM 84 CA GLY A 6 1.426 6.954 1.086 1.00 0.00 C ATOM 85 C GLY A 6 1.274 5.489 1.381 1.00 0.00 C ATOM 86 O GLY A 6 1.439 4.650 0.468 1.00 0.00 O ATOM 0 H GLY A 6 1.920 6.968 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.800 7.478 1.966 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.457 7.391 0.843 1.00 0.00 H new ATOM 90 N GLN A 7 0.990 5.154 2.616 1.00 0.00 N ATOM 91 CA GLN A 7 0.824 3.775 2.997 1.00 0.00 C ATOM 92 C GLN A 7 -0.541 3.269 2.558 1.00 0.00 C ATOM 93 O GLN A 7 -1.570 3.671 3.113 1.00 0.00 O ATOM 94 CB GLN A 7 1.018 3.592 4.516 1.00 0.00 C ATOM 95 CG GLN A 7 0.807 2.161 5.022 1.00 0.00 C ATOM 96 CD GLN A 7 1.039 2.018 6.518 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.848 2.729 7.107 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.323 1.115 7.145 1.00 0.00 N ATOM 0 H GLN A 7 0.869 5.822 3.377 1.00 0.00 H new ATOM 0 HA GLN A 7 1.590 3.185 2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.026 3.911 4.781 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.327 4.253 5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.209 1.844 4.786 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.482 1.490 4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.341 0.540 6.626 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.430 0.988 8.151 1.00 0.00 H new ATOM 107 N CYS A 8 -0.544 2.436 1.531 1.00 0.00 N ATOM 108 CA CYS A 8 -1.757 1.787 1.057 1.00 0.00 C ATOM 109 C CYS A 8 -2.149 0.736 2.049 1.00 0.00 C ATOM 110 O CYS A 8 -3.302 0.385 2.183 1.00 0.00 O ATOM 111 CB CYS A 8 -1.530 1.169 -0.314 1.00 0.00 C ATOM 112 SG CYS A 8 -0.008 0.164 -0.417 1.00 0.00 S ATOM 0 H CYS A 8 0.293 2.190 1.002 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.557 2.521 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.386 0.544 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.482 1.964 -1.059 1.00 0.00 H new ATOM 117 N GLY A 9 -1.163 0.216 2.738 1.00 0.00 N ATOM 118 CA GLY A 9 -1.448 -0.652 3.799 1.00 0.00 C ATOM 119 C GLY A 9 -1.137 -2.078 3.549 1.00 0.00 C ATOM 120 O GLY A 9 -1.488 -2.643 2.513 1.00 0.00 O ATOM 0 H GLY A 9 -0.173 0.390 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.890 -0.323 4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.507 -0.565 4.044 1.00 0.00 H new ATOM 124 N GLY A 10 -0.427 -2.628 4.483 1.00 0.00 N ATOM 125 CA GLY A 10 -0.169 -4.020 4.538 1.00 0.00 C ATOM 126 C GLY A 10 -1.131 -4.606 5.526 1.00 0.00 C ATOM 127 O GLY A 10 -2.166 -3.975 5.818 1.00 0.00 O ATOM 0 H GLY A 10 -0.002 -2.101 5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.300 -4.475 3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.860 -4.210 4.843 1.00 0.00 H new ATOM 131 N ILE A 11 -0.823 -5.765 6.047 1.00 0.00 N ATOM 132 CA ILE A 11 -1.673 -6.426 7.034 1.00 0.00 C ATOM 133 C ILE A 11 -1.978 -5.471 8.218 1.00 0.00 C ATOM 134 O ILE A 11 -1.069 -4.853 8.785 1.00 0.00 O ATOM 135 CB ILE A 11 -0.992 -7.717 7.572 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.655 -8.666 6.410 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.889 -8.419 8.588 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.079 -9.921 6.833 1.00 0.00 C ATOM 0 H ILE A 11 0.020 -6.286 5.807 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.607 -6.696 6.542 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.066 -7.433 8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.579 -8.950 5.907 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.047 -8.130 5.681 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.393 -9.319 8.951 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.084 -7.749 9.426 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.832 -8.691 8.114 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.280 -10.538 5.957 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.021 -9.649 7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.535 -10.481 7.538 1.00 0.00 H new ATOM 150 N GLY A 12 -3.251 -5.298 8.517 1.00 0.00 N ATOM 151 CA GLY A 12 -3.658 -4.467 9.631 1.00 0.00 C ATOM 152 C GLY A 12 -4.304 -3.166 9.188 1.00 0.00 C ATOM 153 O GLY A 12 -5.203 -2.642 9.859 1.00 0.00 O ATOM 0 H GLY A 12 -4.022 -5.723 8.002 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.359 -5.021 10.255 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.788 -4.244 10.249 1.00 0.00 H new ATOM 157 N TYR A 13 -3.893 -2.668 8.048 1.00 0.00 N ATOM 158 CA TYR A 13 -4.390 -1.394 7.549 1.00 0.00 C ATOM 159 C TYR A 13 -5.746 -1.615 6.874 1.00 0.00 C ATOM 160 O TYR A 13 -5.893 -2.517 6.050 1.00 0.00 O ATOM 161 CB TYR A 13 -3.372 -0.813 6.562 1.00 0.00 C ATOM 162 CG TYR A 13 -3.599 0.629 6.139 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.441 0.952 5.085 1.00 0.00 C ATOM 164 CD2 TYR A 13 -2.943 1.662 6.786 1.00 0.00 C ATOM 165 CE1 TYR A 13 -4.622 2.263 4.697 1.00 0.00 C ATOM 166 CE2 TYR A 13 -3.122 2.974 6.405 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.960 3.269 5.361 1.00 0.00 C ATOM 168 OH TYR A 13 -4.141 4.580 4.980 1.00 0.00 O ATOM 0 H TYR A 13 -3.212 -3.123 7.440 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.522 -0.687 8.368 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.380 -0.888 7.008 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.367 -1.436 5.668 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.963 0.165 4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.278 1.435 7.606 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.281 2.499 3.875 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.605 3.766 6.926 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.601 5.164 5.552 1.00 0.00 H new ATOM 178 N SER A 14 -6.730 -0.823 7.238 1.00 0.00 N ATOM 179 CA SER A 14 -8.065 -0.983 6.696 1.00 0.00 C ATOM 180 C SER A 14 -8.599 0.305 6.063 1.00 0.00 C ATOM 181 O SER A 14 -9.781 0.390 5.723 1.00 0.00 O ATOM 182 CB SER A 14 -9.006 -1.503 7.785 1.00 0.00 C ATOM 183 OG SER A 14 -8.909 -0.714 8.973 1.00 0.00 O ATOM 0 H SER A 14 -6.633 -0.060 7.908 1.00 0.00 H new ATOM 0 HA SER A 14 -8.014 -1.716 5.891 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.033 -1.489 7.419 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.763 -2.541 8.014 1.00 0.00 H new ATOM 0 HG SER A 14 -9.522 -1.067 9.651 1.00 0.00 H new ATOM 189 N GLY A 15 -7.735 1.288 5.908 1.00 0.00 N ATOM 190 CA GLY A 15 -8.134 2.538 5.279 1.00 0.00 C ATOM 191 C GLY A 15 -8.100 2.436 3.755 1.00 0.00 C ATOM 192 O GLY A 15 -8.545 1.427 3.192 1.00 0.00 O ATOM 0 H GLY A 15 -6.760 1.250 6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.140 2.805 5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.470 3.339 5.606 1.00 0.00 H new ATOM 196 N PRO A 16 -7.591 3.461 3.053 1.00 0.00 N ATOM 197 CA PRO A 16 -7.473 3.420 1.608 1.00 0.00 C ATOM 198 C PRO A 16 -6.359 2.467 1.153 1.00 0.00 C ATOM 199 O PRO A 16 -5.186 2.848 1.053 1.00 0.00 O ATOM 200 CB PRO A 16 -7.167 4.869 1.214 1.00 0.00 C ATOM 201 CG PRO A 16 -6.542 5.466 2.427 1.00 0.00 C ATOM 202 CD PRO A 16 -7.123 4.740 3.612 1.00 0.00 C ATOM 0 HA PRO A 16 -8.378 3.041 1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.493 4.913 0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.075 5.403 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.458 5.356 2.398 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.752 6.534 2.486 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.376 4.586 4.391 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.941 5.302 4.062 1.00 0.00 H new ATOM 210 N THR A 17 -6.732 1.229 0.945 1.00 0.00 N ATOM 211 CA THR A 17 -5.822 0.193 0.546 1.00 0.00 C ATOM 212 C THR A 17 -5.539 0.220 -0.956 1.00 0.00 C ATOM 213 O THR A 17 -4.562 -0.378 -1.436 1.00 0.00 O ATOM 214 CB THR A 17 -6.374 -1.176 0.980 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.779 -1.266 0.622 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.214 -1.376 2.484 1.00 0.00 C ATOM 0 H THR A 17 -7.695 0.911 1.051 1.00 0.00 H new ATOM 0 HA THR A 17 -4.869 0.370 1.045 1.00 0.00 H new ATOM 0 HB THR A 17 -5.810 -1.956 0.468 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.131 -2.138 0.896 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.612 -2.351 2.766 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.158 -1.325 2.747 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.758 -0.595 3.015 1.00 0.00 H new ATOM 224 N VAL A 18 -6.376 0.912 -1.698 1.00 0.00 N ATOM 225 CA VAL A 18 -6.201 1.025 -3.126 1.00 0.00 C ATOM 226 C VAL A 18 -5.515 2.343 -3.416 1.00 0.00 C ATOM 227 O VAL A 18 -5.900 3.389 -2.880 1.00 0.00 O ATOM 228 CB VAL A 18 -7.551 0.937 -3.898 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.333 0.987 -5.406 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.301 -0.330 -3.518 1.00 0.00 C ATOM 0 H VAL A 18 -7.189 1.407 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.593 0.188 -3.470 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.151 1.802 -3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.295 0.923 -5.915 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.843 1.924 -5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.705 0.150 -5.711 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.242 -0.375 -4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.694 -1.201 -3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.506 -0.324 -2.447 1.00 0.00 H new ATOM 240 N CYS A 19 -4.507 2.292 -4.225 1.00 0.00 N ATOM 241 CA CYS A 19 -3.723 3.453 -4.552 1.00 0.00 C ATOM 242 C CYS A 19 -4.374 4.252 -5.654 1.00 0.00 C ATOM 243 O CYS A 19 -5.425 3.872 -6.168 1.00 0.00 O ATOM 244 CB CYS A 19 -2.329 3.022 -4.971 1.00 0.00 C ATOM 245 SG CYS A 19 -1.451 2.112 -3.681 1.00 0.00 S ATOM 0 H CYS A 19 -4.196 1.437 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.657 4.089 -3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.400 2.399 -5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.749 3.904 -5.244 1.00 0.00 H new ATOM 250 N ALA A 20 -3.791 5.373 -5.977 1.00 0.00 N ATOM 251 CA ALA A 20 -4.258 6.175 -7.072 1.00 0.00 C ATOM 252 C ALA A 20 -3.799 5.534 -8.372 1.00 0.00 C ATOM 253 O ALA A 20 -2.708 4.929 -8.413 1.00 0.00 O ATOM 254 CB ALA A 20 -3.725 7.598 -6.950 1.00 0.00 C ATOM 0 H ALA A 20 -2.981 5.755 -5.490 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.347 6.227 -7.058 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.087 8.195 -7.787 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.071 8.037 -6.014 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.635 7.581 -6.961 1.00 0.00 H new ATOM 260 N SER A 21 -4.624 5.613 -9.395 1.00 0.00 N ATOM 261 CA SER A 21 -4.291 5.072 -10.701 1.00 0.00 C ATOM 262 C SER A 21 -2.933 5.610 -11.170 1.00 0.00 C ATOM 263 O SER A 21 -2.714 6.836 -11.227 1.00 0.00 O ATOM 264 CB SER A 21 -5.395 5.418 -11.706 1.00 0.00 C ATOM 265 OG SER A 21 -6.649 4.904 -11.270 1.00 0.00 O ATOM 0 H SER A 21 -5.543 6.053 -9.347 1.00 0.00 H new ATOM 0 HA SER A 21 -4.217 3.987 -10.630 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.461 6.500 -11.824 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.147 5.005 -12.684 1.00 0.00 H new ATOM 0 HG SER A 21 -7.342 5.136 -11.923 1.00 0.00 H new ATOM 271 N GLY A 22 -2.020 4.704 -11.438 1.00 0.00 N ATOM 272 CA GLY A 22 -0.698 5.089 -11.838 1.00 0.00 C ATOM 273 C GLY A 22 0.333 4.751 -10.783 1.00 0.00 C ATOM 274 O GLY A 22 1.529 4.795 -11.050 1.00 0.00 O ATOM 0 H GLY A 22 -2.175 3.697 -11.384 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.441 4.587 -12.771 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.677 6.161 -12.036 1.00 0.00 H new ATOM 278 N THR A 23 -0.121 4.407 -9.594 1.00 0.00 N ATOM 279 CA THR A 23 0.770 4.005 -8.518 1.00 0.00 C ATOM 280 C THR A 23 0.380 2.614 -8.047 1.00 0.00 C ATOM 281 O THR A 23 -0.810 2.275 -8.055 1.00 0.00 O ATOM 282 CB THR A 23 0.730 5.003 -7.318 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.605 5.140 -6.800 1.00 0.00 O ATOM 284 CG2 THR A 23 1.234 6.366 -7.727 1.00 0.00 C ATOM 0 H THR A 23 -1.110 4.397 -9.345 1.00 0.00 H new ATOM 0 HA THR A 23 1.790 4.005 -8.903 1.00 0.00 H new ATOM 0 HB THR A 23 1.378 4.594 -6.543 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.242 5.179 -7.544 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.195 7.040 -6.871 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.263 6.283 -8.077 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.609 6.760 -8.528 1.00 0.00 H new ATOM 292 N THR A 24 1.336 1.806 -7.667 1.00 0.00 N ATOM 293 CA THR A 24 1.029 0.471 -7.228 1.00 0.00 C ATOM 294 C THR A 24 1.291 0.304 -5.742 1.00 0.00 C ATOM 295 O THR A 24 2.239 0.864 -5.205 1.00 0.00 O ATOM 296 CB THR A 24 1.805 -0.600 -8.043 1.00 0.00 C ATOM 297 OG1 THR A 24 3.230 -0.341 -8.035 1.00 0.00 O ATOM 298 CG2 THR A 24 1.312 -0.642 -9.477 1.00 0.00 C ATOM 0 H THR A 24 2.327 2.047 -7.653 1.00 0.00 H new ATOM 0 HA THR A 24 -0.035 0.316 -7.407 1.00 0.00 H new ATOM 0 HB THR A 24 1.622 -1.563 -7.567 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.427 0.387 -7.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.868 -1.398 -10.031 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.251 -0.890 -9.490 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.463 0.332 -9.942 1.00 0.00 H new ATOM 306 N CYS A 25 0.442 -0.427 -5.080 1.00 0.00 N ATOM 307 CA CYS A 25 0.625 -0.711 -3.679 1.00 0.00 C ATOM 308 C CYS A 25 1.703 -1.771 -3.555 1.00 0.00 C ATOM 309 O CYS A 25 1.450 -2.958 -3.788 1.00 0.00 O ATOM 310 CB CYS A 25 -0.698 -1.189 -3.045 1.00 0.00 C ATOM 311 SG CYS A 25 -0.604 -1.575 -1.261 1.00 0.00 S ATOM 0 H CYS A 25 -0.394 -0.843 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 25 0.929 0.190 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.455 -0.419 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.038 -2.078 -3.576 1.00 0.00 H new ATOM 316 N GLN A 26 2.915 -1.344 -3.285 1.00 0.00 N ATOM 317 CA GLN A 26 4.026 -2.248 -3.201 1.00 0.00 C ATOM 318 C GLN A 26 4.218 -2.689 -1.771 1.00 0.00 C ATOM 319 O GLN A 26 4.312 -1.854 -0.845 1.00 0.00 O ATOM 320 CB GLN A 26 5.315 -1.623 -3.758 1.00 0.00 C ATOM 321 CG GLN A 26 5.175 -1.082 -5.179 1.00 0.00 C ATOM 322 CD GLN A 26 6.504 -0.729 -5.829 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.485 -0.385 -5.160 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.537 -0.768 -7.135 1.00 0.00 N ATOM 0 H GLN A 26 3.152 -0.366 -3.119 1.00 0.00 H new ATOM 0 HA GLN A 26 3.802 -3.119 -3.817 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.628 -0.812 -3.100 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.107 -2.371 -3.741 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.665 -1.825 -5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.542 -0.195 -5.161 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.710 -1.056 -7.658 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.390 -0.510 -7.632 1.00 0.00 H new ATOM 333 N VAL A 27 4.246 -3.980 -1.579 1.00 0.00 N ATOM 334 CA VAL A 27 4.425 -4.554 -0.274 1.00 0.00 C ATOM 335 C VAL A 27 5.909 -4.556 0.074 1.00 0.00 C ATOM 336 O VAL A 27 6.661 -5.443 -0.342 1.00 0.00 O ATOM 337 CB VAL A 27 3.837 -6.001 -0.191 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.044 -6.614 1.188 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.355 -5.996 -0.538 1.00 0.00 C ATOM 0 H VAL A 27 4.145 -4.666 -2.327 1.00 0.00 H new ATOM 0 HA VAL A 27 3.880 -3.947 0.448 1.00 0.00 H new ATOM 0 HB VAL A 27 4.374 -6.612 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.622 -7.619 1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.110 -6.664 1.408 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.548 -5.998 1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.963 -7.011 -0.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.819 -5.356 0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.220 -5.617 -1.551 1.00 0.00 H new ATOM 349 N LEU A 28 6.327 -3.520 0.763 1.00 0.00 N ATOM 350 CA LEU A 28 7.707 -3.371 1.185 1.00 0.00 C ATOM 351 C LEU A 28 7.967 -4.311 2.345 1.00 0.00 C ATOM 352 O LEU A 28 8.926 -5.081 2.348 1.00 0.00 O ATOM 353 CB LEU A 28 7.968 -1.917 1.608 1.00 0.00 C ATOM 354 CG LEU A 28 7.731 -0.840 0.534 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.894 0.540 1.121 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.691 -1.007 -0.618 1.00 0.00 C ATOM 0 H LEU A 28 5.720 -2.752 1.049 1.00 0.00 H new ATOM 0 HA LEU A 28 8.377 -3.616 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.333 -1.691 2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.001 -1.840 1.947 1.00 0.00 H new ATOM 0 HG LEU A 28 6.712 -0.959 0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.723 1.287 0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.173 0.680 1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.904 0.651 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.503 -0.234 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.715 -0.919 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.550 -1.989 -1.070 1.00 0.00 H new ATOM 368 N ASN A 29 7.085 -4.261 3.302 1.00 0.00 N ATOM 369 CA ASN A 29 7.134 -5.109 4.467 1.00 0.00 C ATOM 370 C ASN A 29 5.748 -5.723 4.605 1.00 0.00 C ATOM 371 O ASN A 29 4.812 -5.214 3.984 1.00 0.00 O ATOM 372 CB ASN A 29 7.449 -4.300 5.746 1.00 0.00 C ATOM 373 CG ASN A 29 8.755 -3.527 5.749 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.727 -3.895 5.083 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.808 -2.483 6.535 1.00 0.00 N ATOM 0 H ASN A 29 6.294 -3.617 3.298 1.00 0.00 H new ATOM 0 HA ASN A 29 7.917 -5.858 4.351 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.634 -3.596 5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.456 -4.987 6.592 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.671 -1.945 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.986 -2.206 7.072 1.00 0.00 H new ATOM 382 N PRO A 30 5.567 -6.803 5.398 1.00 0.00 N ATOM 383 CA PRO A 30 4.245 -7.445 5.578 1.00 0.00 C ATOM 384 C PRO A 30 3.158 -6.466 6.051 1.00 0.00 C ATOM 385 O PRO A 30 2.000 -6.528 5.611 1.00 0.00 O ATOM 386 CB PRO A 30 4.511 -8.492 6.662 1.00 0.00 C ATOM 387 CG PRO A 30 5.944 -8.827 6.491 1.00 0.00 C ATOM 388 CD PRO A 30 6.616 -7.530 6.149 1.00 0.00 C ATOM 0 HA PRO A 30 3.868 -7.850 4.639 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.309 -8.096 7.657 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.878 -9.370 6.534 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.359 -9.256 7.403 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.084 -9.563 5.699 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.924 -6.986 7.042 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.511 -7.685 5.546 1.00 0.00 H new ATOM 396 N TYR A 31 3.524 -5.567 6.939 1.00 0.00 N ATOM 397 CA TYR A 31 2.569 -4.625 7.452 1.00 0.00 C ATOM 398 C TYR A 31 2.704 -3.260 6.770 1.00 0.00 C ATOM 399 O TYR A 31 1.737 -2.485 6.706 1.00 0.00 O ATOM 400 CB TYR A 31 2.705 -4.496 8.972 1.00 0.00 C ATOM 401 CG TYR A 31 2.518 -5.805 9.730 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.261 -6.238 10.099 1.00 0.00 C ATOM 403 CD2 TYR A 31 3.601 -6.605 10.067 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.083 -7.418 10.783 1.00 0.00 C ATOM 405 CE2 TYR A 31 3.431 -7.789 10.751 1.00 0.00 C ATOM 406 CZ TYR A 31 2.168 -8.190 11.104 1.00 0.00 C ATOM 407 OH TYR A 31 1.989 -9.371 11.789 1.00 0.00 O ATOM 0 H TYR A 31 4.468 -5.473 7.314 1.00 0.00 H new ATOM 0 HA TYR A 31 1.572 -5.003 7.227 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.691 -4.092 9.204 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.972 -3.774 9.331 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.399 -5.638 9.846 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.597 -6.293 9.788 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.090 -7.735 11.066 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.286 -8.397 11.007 1.00 0.00 H new ATOM 0 HH TYR A 31 2.858 -9.798 11.937 1.00 0.00 H new ATOM 417 N TYR A 32 3.874 -2.955 6.245 1.00 0.00 N ATOM 418 CA TYR A 32 4.060 -1.684 5.568 1.00 0.00 C ATOM 419 C TYR A 32 4.053 -1.857 4.055 1.00 0.00 C ATOM 420 O TYR A 32 4.945 -2.469 3.477 1.00 0.00 O ATOM 421 CB TYR A 32 5.349 -0.995 6.027 1.00 0.00 C ATOM 422 CG TYR A 32 5.526 0.432 5.538 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.296 0.730 4.418 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.932 1.483 6.218 1.00 0.00 C ATOM 425 CE1 TYR A 32 6.475 2.039 3.999 1.00 0.00 C ATOM 426 CE2 TYR A 32 5.095 2.787 5.808 1.00 0.00 C ATOM 427 CZ TYR A 32 5.865 3.064 4.702 1.00 0.00 C ATOM 428 OH TYR A 32 6.043 4.372 4.320 1.00 0.00 O ATOM 0 H TYR A 32 4.697 -3.556 6.272 1.00 0.00 H new ATOM 0 HA TYR A 32 3.220 -1.045 5.838 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.374 -0.995 7.117 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.199 -1.587 5.688 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.762 -0.072 3.866 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.328 1.275 7.089 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.084 2.257 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.620 3.590 6.353 1.00 0.00 H new ATOM 0 HH TYR A 32 6.212 4.411 3.355 1.00 0.00 H new ATOM 438 N SER A 33 3.075 -1.306 3.426 1.00 0.00 N ATOM 439 CA SER A 33 2.975 -1.327 1.997 1.00 0.00 C ATOM 440 C SER A 33 2.720 0.099 1.547 1.00 0.00 C ATOM 441 O SER A 33 1.981 0.831 2.230 1.00 0.00 O ATOM 442 CB SER A 33 1.860 -2.284 1.575 1.00 0.00 C ATOM 443 OG SER A 33 2.096 -3.586 2.114 1.00 0.00 O ATOM 0 H SER A 33 2.308 -0.820 3.890 1.00 0.00 H new ATOM 0 HA SER A 33 3.889 -1.690 1.528 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.898 -1.908 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.808 -2.337 0.487 1.00 0.00 H new ATOM 0 HG SER A 33 1.304 -4.146 1.976 1.00 0.00 H new ATOM 449 N GLN A 34 3.320 0.511 0.455 1.00 0.00 N ATOM 450 CA GLN A 34 3.265 1.900 0.050 1.00 0.00 C ATOM 451 C GLN A 34 2.965 2.038 -1.440 1.00 0.00 C ATOM 452 O GLN A 34 3.391 1.207 -2.241 1.00 0.00 O ATOM 453 CB GLN A 34 4.593 2.579 0.428 1.00 0.00 C ATOM 454 CG GLN A 34 4.682 4.047 0.088 1.00 0.00 C ATOM 455 CD GLN A 34 5.897 4.706 0.694 1.00 0.00 C ATOM 456 OE1 GLN A 34 5.845 5.198 1.805 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.976 4.741 -0.023 1.00 0.00 N ATOM 0 H GLN A 34 3.852 -0.094 -0.170 1.00 0.00 H new ATOM 0 HA GLN A 34 2.448 2.396 0.573 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.752 2.460 1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.406 2.056 -0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.710 4.165 -0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.784 4.554 0.440 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.985 4.318 -0.951 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.816 5.191 0.341 1.00 0.00 H new ATOM 466 N CYS A 35 2.203 3.062 -1.789 1.00 0.00 N ATOM 467 CA CYS A 35 1.839 3.329 -3.172 1.00 0.00 C ATOM 468 C CYS A 35 2.992 3.946 -3.924 1.00 0.00 C ATOM 469 O CYS A 35 3.357 5.117 -3.701 1.00 0.00 O ATOM 470 CB CYS A 35 0.620 4.239 -3.256 1.00 0.00 C ATOM 471 SG CYS A 35 -0.836 3.574 -2.430 1.00 0.00 S ATOM 0 H CYS A 35 1.819 3.732 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 35 1.590 2.373 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.867 5.205 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.382 4.418 -4.305 1.00 0.00 H new ATOM 476 N LEU A 36 3.567 3.168 -4.771 1.00 0.00 N ATOM 477 CA LEU A 36 4.654 3.550 -5.588 1.00 0.00 C ATOM 478 C LEU A 36 4.282 3.232 -7.010 1.00 0.00 C ATOM 479 O LEU A 36 4.009 4.159 -7.761 1.00 0.00 O ATOM 480 CB LEU A 36 5.934 2.833 -5.149 1.00 0.00 C ATOM 481 CG LEU A 36 6.414 3.172 -3.727 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.594 2.317 -3.333 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.780 4.645 -3.624 1.00 0.00 C ATOM 484 OXT LEU A 36 4.119 2.041 -7.335 1.00 0.00 O ATOM 0 H LEU A 36 3.275 2.202 -4.917 1.00 0.00 H new ATOM 0 HA LEU A 36 4.857 4.617 -5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.771 1.757 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.729 3.078 -5.853 1.00 0.00 H new ATOM 0 HG LEU A 36 5.594 2.963 -3.040 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.912 2.578 -2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.308 1.266 -3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.416 2.489 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.117 4.866 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.579 4.872 -4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.907 5.254 -3.857 1.00 0.00 H new