USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 GLN : amide:sc=-0.00501 K(o=-0.005,f=-1.2) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc=-0.00588 K(o=-0.0059,f=-2.1!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.213 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 81:sc= 0.435 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.384 0.212 -0.034 1.00 22.53 N ATOM 2 CA GLN A 1 2.101 0.122 -1.300 1.00 61.32 C ATOM 3 C GLN A 1 1.528 1.099 -2.321 1.00 15.22 C ATOM 4 O GLN A 1 0.318 1.136 -2.548 1.00 61.42 O ATOM 5 CB GLN A 1 2.034 -1.305 -1.849 1.00 13.34 C ATOM 6 CG GLN A 1 3.386 -1.995 -1.915 1.00 62.51 C ATOM 7 CD GLN A 1 4.251 -1.478 -3.048 1.00 12.13 C ATOM 8 OE1 GLN A 1 4.720 -0.340 -3.016 1.00 54.30 O ATOM 9 NE2 GLN A 1 4.467 -2.313 -4.057 1.00 60.20 N ATOM 0 H1 GLN A 1 1.792 -0.462 0.645 1.00 22.53 H new ATOM 0 H2 GLN A 1 1.467 1.177 0.344 1.00 22.53 H new ATOM 0 H3 GLN A 1 0.381 -0.015 -0.186 1.00 22.53 H new ATOM 0 HA GLN A 1 3.143 0.385 -1.117 1.00 61.32 H new ATOM 0 HB2 GLN A 1 1.364 -1.895 -1.223 1.00 13.34 H new ATOM 0 HB3 GLN A 1 1.598 -1.281 -2.848 1.00 13.34 H new ATOM 0 HG2 GLN A 1 3.909 -1.852 -0.969 1.00 62.51 H new ATOM 0 HG3 GLN A 1 3.236 -3.068 -2.038 1.00 62.51 H new ATOM 0 HE21 GLN A 1 4.058 -3.247 -4.042 1.00 60.20 H new ATOM 0 HE22 GLN A 1 5.042 -2.020 -4.847 1.00 60.20 H new ATOM 18 N ARG A 2 2.403 1.890 -2.933 1.00 22.15 N ATOM 19 CA ARG A 2 1.983 2.869 -3.928 1.00 23.02 C ATOM 20 C ARG A 2 1.678 2.192 -5.261 1.00 12.31 C ATOM 21 O ARG A 2 0.698 2.525 -5.927 1.00 52.23 O ATOM 22 CB ARG A 2 3.068 3.931 -4.119 1.00 61.53 C ATOM 23 CG ARG A 2 3.678 4.420 -2.816 1.00 40.00 C ATOM 24 CD ARG A 2 5.145 4.781 -2.988 1.00 61.15 C ATOM 25 NE ARG A 2 5.818 4.966 -1.705 1.00 72.04 N ATOM 26 CZ ARG A 2 6.997 5.563 -1.573 1.00 62.43 C ATOM 27 NH1 ARG A 2 7.631 6.030 -2.640 1.00 72.22 N ATOM 28 NH2 ARG A 2 7.545 5.693 -0.372 1.00 1.32 N ATOM 0 H ARG A 2 3.408 1.872 -2.757 1.00 22.15 H new ATOM 0 HA ARG A 2 1.073 3.350 -3.568 1.00 23.02 H new ATOM 0 HB2 ARG A 2 3.858 3.522 -4.749 1.00 61.53 H new ATOM 0 HB3 ARG A 2 2.643 4.781 -4.653 1.00 61.53 H new ATOM 0 HG2 ARG A 2 3.127 5.291 -2.460 1.00 40.00 H new ATOM 0 HG3 ARG A 2 3.579 3.647 -2.054 1.00 40.00 H new ATOM 0 HD2 ARG A 2 5.648 3.995 -3.551 1.00 61.15 H new ATOM 0 HD3 ARG A 2 5.227 5.696 -3.575 1.00 61.15 H new ATOM 0 HE ARG A 2 5.357 4.618 -0.864 1.00 72.04 H new ATOM 0 HH11 ARG A 2 7.213 5.931 -3.565 1.00 72.22 H new ATOM 0 HH12 ARG A 2 8.536 6.488 -2.535 1.00 72.22 H new ATOM 0 HH21 ARG A 2 7.061 5.334 0.451 1.00 1.32 H new ATOM 0 HH22 ARG A 2 8.451 6.152 -0.272 1.00 1.32 H new ATOM 42 N SER A 3 2.524 1.241 -5.644 1.00 10.34 N ATOM 43 CA SER A 3 2.347 0.521 -6.899 1.00 22.30 C ATOM 44 C SER A 3 0.999 -0.192 -6.931 1.00 33.22 C ATOM 45 O SER A 3 0.323 -0.220 -7.959 1.00 2.14 O ATOM 46 CB SER A 3 3.477 -0.492 -7.094 1.00 21.24 C ATOM 47 OG SER A 3 4.742 0.146 -7.076 1.00 24.43 O ATOM 0 H SER A 3 3.339 0.951 -5.103 1.00 10.34 H new ATOM 0 HA SER A 3 2.374 1.246 -7.712 1.00 22.30 H new ATOM 0 HB2 SER A 3 3.435 -1.245 -6.307 1.00 21.24 H new ATOM 0 HB3 SER A 3 3.343 -1.014 -8.042 1.00 21.24 H new ATOM 0 HG SER A 3 5.447 -0.523 -7.201 1.00 24.43 H new ATOM 53 N ASN A 4 0.614 -0.768 -5.796 1.00 60.14 N ATOM 54 CA ASN A 4 -0.653 -1.482 -5.693 1.00 74.33 C ATOM 55 C ASN A 4 -1.809 -0.511 -5.475 1.00 52.43 C ATOM 56 O ASN A 4 -2.971 -0.849 -5.705 1.00 5.11 O ATOM 57 CB ASN A 4 -0.600 -2.495 -4.547 1.00 54.42 C ATOM 58 CG ASN A 4 0.469 -3.550 -4.757 1.00 14.32 C ATOM 59 OD1 ASN A 4 1.389 -3.685 -3.951 1.00 20.45 O ATOM 60 ND2 ASN A 4 0.351 -4.303 -5.844 1.00 41.01 N ATOM 0 H ASN A 4 1.161 -0.754 -4.935 1.00 60.14 H new ATOM 0 HA ASN A 4 -0.819 -2.012 -6.631 1.00 74.33 H new ATOM 0 HB2 ASN A 4 -0.410 -1.971 -3.611 1.00 54.42 H new ATOM 0 HB3 ASN A 4 -1.571 -2.980 -4.449 1.00 54.42 H new ATOM 0 HD21 ASN A 4 1.040 -5.029 -6.039 1.00 41.01 H new ATOM 0 HD22 ASN A 4 -0.429 -4.155 -6.485 1.00 41.01 H new ATOM 67 N PHE A 5 -1.483 0.699 -5.031 1.00 64.42 N ATOM 68 CA PHE A 5 -2.493 1.720 -4.782 1.00 31.03 C ATOM 69 C PHE A 5 -3.169 2.145 -6.082 1.00 13.12 C ATOM 70 O PHE A 5 -4.378 2.376 -6.119 1.00 53.23 O ATOM 71 CB PHE A 5 -1.862 2.936 -4.100 1.00 50.15 C ATOM 72 CG PHE A 5 -2.868 3.939 -3.613 1.00 10.05 C ATOM 73 CD1 PHE A 5 -3.487 3.777 -2.384 1.00 12.44 C ATOM 74 CD2 PHE A 5 -3.195 5.043 -4.383 1.00 40.22 C ATOM 75 CE1 PHE A 5 -4.413 4.699 -1.931 1.00 72.35 C ATOM 76 CE2 PHE A 5 -4.120 5.968 -3.936 1.00 63.11 C ATOM 77 CZ PHE A 5 -4.730 5.795 -2.709 1.00 75.24 C ATOM 0 H PHE A 5 -0.527 0.996 -4.836 1.00 64.42 H new ATOM 0 HA PHE A 5 -3.249 1.294 -4.123 1.00 31.03 H new ATOM 0 HB2 PHE A 5 -1.260 2.598 -3.256 1.00 50.15 H new ATOM 0 HB3 PHE A 5 -1.184 3.424 -4.800 1.00 50.15 H new ATOM 0 HD1 PHE A 5 -3.244 2.921 -1.773 1.00 12.44 H new ATOM 0 HD2 PHE A 5 -2.722 5.183 -5.344 1.00 40.22 H new ATOM 0 HE1 PHE A 5 -4.887 4.562 -0.970 1.00 72.35 H new ATOM 0 HE2 PHE A 5 -4.365 6.825 -4.546 1.00 63.11 H new ATOM 0 HZ PHE A 5 -5.454 6.516 -2.359 1.00 75.24 H new ATOM 87 N HIS A 6 -2.380 2.247 -7.147 1.00 31.14 N ATOM 88 CA HIS A 6 -2.902 2.644 -8.450 1.00 5.25 C ATOM 89 C HIS A 6 -4.011 1.700 -8.902 1.00 31.42 C ATOM 90 O HIS A 6 -5.136 2.114 -9.184 1.00 65.12 O ATOM 91 CB HIS A 6 -1.779 2.665 -9.487 1.00 63.42 C ATOM 92 CG HIS A 6 -1.150 4.013 -9.663 1.00 74.33 C ATOM 93 ND1 HIS A 6 -0.628 4.742 -8.616 1.00 51.32 N ATOM 94 CD2 HIS A 6 -0.960 4.763 -10.774 1.00 74.40 C ATOM 95 CE1 HIS A 6 -0.146 5.883 -9.075 1.00 3.30 C ATOM 96 NE2 HIS A 6 -0.334 5.920 -10.382 1.00 14.13 N ATOM 0 H HIS A 6 -1.377 2.060 -7.133 1.00 31.14 H new ATOM 0 HA HIS A 6 -3.319 3.647 -8.357 1.00 5.25 H new ATOM 0 HB2 HIS A 6 -1.010 1.950 -9.192 1.00 63.42 H new ATOM 0 HB3 HIS A 6 -2.175 2.330 -10.446 1.00 63.42 H new ATOM 0 HD2 HIS A 6 -1.247 4.500 -11.781 1.00 74.40 H new ATOM 0 HE1 HIS A 6 0.322 6.655 -8.482 1.00 3.30 H new ATOM 0 HE2 HIS A 6 -0.059 6.684 -10.999 1.00 14.13 H new ATOM 104 N PRO A 7 -3.689 0.399 -8.973 1.00 55.44 N ATOM 105 CA PRO A 7 -4.645 -0.631 -9.391 1.00 53.40 C ATOM 106 C PRO A 7 -5.742 -0.858 -8.356 1.00 24.01 C ATOM 107 O PRO A 7 -6.833 -1.325 -8.685 1.00 22.43 O ATOM 108 CB PRO A 7 -3.777 -1.883 -9.534 1.00 70.03 C ATOM 109 CG PRO A 7 -2.620 -1.648 -8.626 1.00 42.31 C ATOM 110 CD PRO A 7 -2.368 -0.165 -8.652 1.00 32.45 C ATOM 0 HA PRO A 7 -5.170 -0.353 -10.305 1.00 53.40 H new ATOM 0 HB2 PRO A 7 -4.327 -2.780 -9.250 1.00 70.03 H new ATOM 0 HB3 PRO A 7 -3.450 -2.022 -10.564 1.00 70.03 H new ATOM 0 HG2 PRO A 7 -2.842 -1.988 -7.615 1.00 42.31 H new ATOM 0 HG3 PRO A 7 -1.742 -2.199 -8.962 1.00 42.31 H new ATOM 0 HD2 PRO A 7 -1.999 0.197 -7.692 1.00 32.45 H new ATOM 0 HD3 PRO A 7 -1.623 0.103 -9.402 1.00 32.45 H new ATOM 118 N LEU A 8 -5.446 -0.525 -7.105 1.00 5.35 N ATOM 119 CA LEU A 8 -6.407 -0.692 -6.020 1.00 60.12 C ATOM 120 C LEU A 8 -7.390 0.473 -5.980 1.00 15.13 C ATOM 121 O LEU A 8 -8.501 0.343 -5.467 1.00 34.13 O ATOM 122 CB LEU A 8 -5.679 -0.807 -4.680 1.00 1.32 C ATOM 123 CG LEU A 8 -6.564 -0.798 -3.433 1.00 5.14 C ATOM 124 CD1 LEU A 8 -5.943 -1.644 -2.332 1.00 22.01 C ATOM 125 CD2 LEU A 8 -6.790 0.627 -2.949 1.00 44.21 C ATOM 0 H LEU A 8 -4.548 -0.137 -6.816 1.00 5.35 H new ATOM 0 HA LEU A 8 -6.967 -1.610 -6.201 1.00 60.12 H new ATOM 0 HB2 LEU A 8 -5.098 -1.730 -4.683 1.00 1.32 H new ATOM 0 HB3 LEU A 8 -4.969 0.016 -4.603 1.00 1.32 H new ATOM 0 HG LEU A 8 -7.530 -1.229 -3.694 1.00 5.14 H new ATOM 0 HD11 LEU A 8 -6.587 -1.626 -1.452 1.00 22.01 H new ATOM 0 HD12 LEU A 8 -5.833 -2.671 -2.680 1.00 22.01 H new ATOM 0 HD13 LEU A 8 -4.963 -1.242 -2.073 1.00 22.01 H new ATOM 0 HD21 LEU A 8 -7.422 0.614 -2.061 1.00 44.21 H new ATOM 0 HD22 LEU A 8 -5.831 1.085 -2.705 1.00 44.21 H new ATOM 0 HD23 LEU A 8 -7.279 1.205 -3.734 1.00 44.21 H new ATOM 137 N ALA A 9 -6.975 1.611 -6.526 1.00 64.00 N ATOM 138 CA ALA A 9 -7.820 2.798 -6.556 1.00 72.22 C ATOM 139 C ALA A 9 -9.119 2.527 -7.308 1.00 11.41 C ATOM 140 O ALA A 9 -10.193 2.954 -6.884 1.00 61.30 O ATOM 141 CB ALA A 9 -7.074 3.962 -7.190 1.00 65.14 C ATOM 0 H ALA A 9 -6.058 1.736 -6.954 1.00 64.00 H new ATOM 0 HA ALA A 9 -8.073 3.060 -5.529 1.00 72.22 H new ATOM 0 HB1 ALA A 9 -7.718 4.842 -7.206 1.00 65.14 H new ATOM 0 HB2 ALA A 9 -6.177 4.179 -6.610 1.00 65.14 H new ATOM 0 HB3 ALA A 9 -6.792 3.701 -8.210 1.00 65.14 H new ATOM 147 N ALA A 10 -9.013 1.817 -8.426 1.00 53.12 N ATOM 148 CA ALA A 10 -10.180 1.489 -9.236 1.00 40.11 C ATOM 149 C ALA A 10 -11.162 0.620 -8.458 1.00 23.32 C ATOM 150 O ALA A 10 -12.371 0.848 -8.493 1.00 3.34 O ATOM 151 CB ALA A 10 -9.753 0.789 -10.518 1.00 21.24 C ATOM 0 H ALA A 10 -8.131 1.458 -8.792 1.00 53.12 H new ATOM 0 HA ALA A 10 -10.685 2.420 -9.494 1.00 40.11 H new ATOM 0 HB1 ALA A 10 -10.634 0.550 -11.113 1.00 21.24 H new ATOM 0 HB2 ALA A 10 -9.096 1.445 -11.089 1.00 21.24 H new ATOM 0 HB3 ALA A 10 -9.222 -0.130 -10.271 1.00 21.24 H new ATOM 157 N SER A 11 -10.634 -0.379 -7.757 1.00 2.42 N ATOM 158 CA SER A 11 -11.465 -1.286 -6.973 1.00 44.53 C ATOM 159 C SER A 11 -12.177 -0.537 -5.851 1.00 0.20 C ATOM 160 O SER A 11 -13.373 -0.722 -5.627 1.00 33.41 O ATOM 161 CB SER A 11 -10.613 -2.414 -6.389 1.00 33.24 C ATOM 162 OG SER A 11 -10.080 -3.235 -7.414 1.00 14.41 O ATOM 0 H SER A 11 -9.635 -0.581 -7.716 1.00 2.42 H new ATOM 0 HA SER A 11 -12.218 -1.714 -7.635 1.00 44.53 H new ATOM 0 HB2 SER A 11 -9.800 -1.991 -5.798 1.00 33.24 H new ATOM 0 HB3 SER A 11 -11.218 -3.018 -5.713 1.00 33.24 H new ATOM 0 HG SER A 11 -9.538 -3.947 -7.014 1.00 14.41 H new ATOM 168 N PHE A 12 -11.433 0.310 -5.148 1.00 43.50 N ATOM 169 CA PHE A 12 -11.991 1.087 -4.048 1.00 13.53 C ATOM 170 C PHE A 12 -12.926 2.175 -4.569 1.00 44.34 C ATOM 171 O PHE A 12 -13.848 2.601 -3.874 1.00 55.34 O ATOM 172 CB PHE A 12 -10.870 1.717 -3.219 1.00 22.01 C ATOM 173 CG PHE A 12 -10.261 0.775 -2.220 1.00 72.31 C ATOM 174 CD1 PHE A 12 -9.770 -0.458 -2.620 1.00 54.33 C ATOM 175 CD2 PHE A 12 -10.179 1.121 -0.881 1.00 54.41 C ATOM 176 CE1 PHE A 12 -9.211 -1.327 -1.703 1.00 3.10 C ATOM 177 CE2 PHE A 12 -9.620 0.256 0.041 1.00 54.53 C ATOM 178 CZ PHE A 12 -9.134 -0.969 -0.371 1.00 54.11 C ATOM 0 H PHE A 12 -10.441 0.476 -5.321 1.00 43.50 H new ATOM 0 HA PHE A 12 -12.566 0.411 -3.415 1.00 13.53 H new ATOM 0 HB2 PHE A 12 -10.090 2.076 -3.891 1.00 22.01 H new ATOM 0 HB3 PHE A 12 -11.263 2.587 -2.693 1.00 22.01 H new ATOM 0 HD1 PHE A 12 -9.825 -0.743 -3.660 1.00 54.33 H new ATOM 0 HD2 PHE A 12 -10.556 2.078 -0.553 1.00 54.41 H new ATOM 0 HE1 PHE A 12 -8.834 -2.286 -2.027 1.00 3.10 H new ATOM 0 HE2 PHE A 12 -9.563 0.538 1.082 1.00 54.53 H new ATOM 0 HZ PHE A 12 -8.695 -1.646 0.347 1.00 54.11 H new ATOM 188 N ILE A 13 -12.678 2.620 -5.797 1.00 15.32 N ATOM 189 CA ILE A 13 -13.497 3.658 -6.412 1.00 31.40 C ATOM 190 C ILE A 13 -14.833 3.095 -6.885 1.00 70.04 C ATOM 191 O ILE A 13 -15.876 3.731 -6.732 1.00 71.31 O ATOM 192 CB ILE A 13 -12.775 4.310 -7.606 1.00 35.00 C ATOM 193 CG1 ILE A 13 -11.791 5.374 -7.116 1.00 21.54 C ATOM 194 CG2 ILE A 13 -13.786 4.918 -8.567 1.00 43.51 C ATOM 195 CD1 ILE A 13 -12.458 6.541 -6.423 1.00 10.10 C ATOM 0 H ILE A 13 -11.918 2.278 -6.385 1.00 15.32 H new ATOM 0 HA ILE A 13 -13.675 4.415 -5.648 1.00 31.40 H new ATOM 0 HB ILE A 13 -12.214 3.541 -8.137 1.00 35.00 H new ATOM 0 HG12 ILE A 13 -11.081 4.912 -6.430 1.00 21.54 H new ATOM 0 HG13 ILE A 13 -11.218 5.746 -7.965 1.00 21.54 H new ATOM 0 HG21 ILE A 13 -13.261 5.375 -9.406 1.00 43.51 H new ATOM 0 HG22 ILE A 13 -14.451 4.138 -8.937 1.00 43.51 H new ATOM 0 HG23 ILE A 13 -14.371 5.677 -8.048 1.00 43.51 H new ATOM 0 HD11 ILE A 13 -11.700 7.256 -6.103 1.00 10.10 H new ATOM 0 HD12 ILE A 13 -13.147 7.028 -7.113 1.00 10.10 H new ATOM 0 HD13 ILE A 13 -13.008 6.182 -5.553 1.00 10.10 H new ATOM 207 N VAL A 14 -14.794 1.897 -7.460 1.00 51.14 N ATOM 208 CA VAL A 14 -16.002 1.246 -7.954 1.00 1.41 C ATOM 209 C VAL A 14 -16.885 0.780 -6.802 1.00 23.12 C ATOM 210 O VAL A 14 -18.086 0.571 -6.972 1.00 61.52 O ATOM 211 CB VAL A 14 -15.664 0.039 -8.848 1.00 45.14 C ATOM 212 CG1 VAL A 14 -16.935 -0.641 -9.331 1.00 35.52 C ATOM 213 CG2 VAL A 14 -14.802 0.473 -10.025 1.00 31.13 C ATOM 0 H VAL A 14 -13.939 1.358 -7.595 1.00 51.14 H new ATOM 0 HA VAL A 14 -16.541 1.986 -8.545 1.00 1.41 H new ATOM 0 HB VAL A 14 -15.098 -0.681 -8.257 1.00 45.14 H new ATOM 0 HG11 VAL A 14 -16.676 -1.492 -9.961 1.00 35.52 H new ATOM 0 HG12 VAL A 14 -17.511 -0.988 -8.473 1.00 35.52 H new ATOM 0 HG13 VAL A 14 -17.531 0.068 -9.906 1.00 35.52 H new ATOM 0 HG21 VAL A 14 -14.572 -0.393 -10.647 1.00 31.13 H new ATOM 0 HG22 VAL A 14 -15.341 1.213 -10.617 1.00 31.13 H new ATOM 0 HG23 VAL A 14 -13.875 0.910 -9.655 1.00 31.13 H new ATOM 223 N ARG A 15 -16.281 0.619 -5.629 1.00 12.33 N ATOM 224 CA ARG A 15 -17.012 0.177 -4.448 1.00 34.34 C ATOM 225 C ARG A 15 -17.748 1.343 -3.795 1.00 11.32 C ATOM 226 O ARG A 15 -18.877 1.194 -3.325 1.00 62.43 O ATOM 227 CB ARG A 15 -16.056 -0.465 -3.440 1.00 53.05 C ATOM 228 CG ARG A 15 -15.889 0.340 -2.162 1.00 23.42 C ATOM 229 CD ARG A 15 -14.942 -0.348 -1.191 1.00 64.10 C ATOM 230 NE ARG A 15 -15.618 -1.371 -0.398 1.00 72.01 N ATOM 231 CZ ARG A 15 -14.982 -2.347 0.240 1.00 4.53 C ATOM 232 NH1 ARG A 15 -13.660 -2.431 0.180 1.00 42.23 N ATOM 233 NH2 ARG A 15 -15.667 -3.240 0.942 1.00 73.12 N ATOM 0 H ARG A 15 -15.288 0.788 -5.471 1.00 12.33 H new ATOM 0 HA ARG A 15 -17.747 -0.563 -4.764 1.00 34.34 H new ATOM 0 HB2 ARG A 15 -16.422 -1.460 -3.187 1.00 53.05 H new ATOM 0 HB3 ARG A 15 -15.080 -0.594 -3.908 1.00 53.05 H new ATOM 0 HG2 ARG A 15 -15.508 1.332 -2.403 1.00 23.42 H new ATOM 0 HG3 ARG A 15 -16.861 0.478 -1.688 1.00 23.42 H new ATOM 0 HD2 ARG A 15 -14.122 -0.803 -1.746 1.00 64.10 H new ATOM 0 HD3 ARG A 15 -14.503 0.395 -0.525 1.00 64.10 H new ATOM 0 HE ARG A 15 -16.635 -1.334 -0.330 1.00 72.01 H new ATOM 0 HH11 ARG A 15 -13.129 -1.745 -0.357 1.00 42.23 H new ATOM 0 HH12 ARG A 15 -13.174 -3.181 0.671 1.00 42.23 H new ATOM 0 HH21 ARG A 15 -16.684 -3.178 0.992 1.00 73.12 H new ATOM 0 HH22 ARG A 15 -15.177 -3.989 1.431 1.00 73.12 H new ATOM 247 N CYS A 16 -17.101 2.503 -3.768 1.00 54.24 N ATOM 248 CA CYS A 16 -17.693 3.695 -3.172 1.00 14.41 C ATOM 249 C CYS A 16 -18.576 4.426 -4.179 1.00 5.42 C ATOM 250 O CYS A 16 -19.602 5.001 -3.818 1.00 31.34 O ATOM 251 CB CYS A 16 -16.598 4.632 -2.660 1.00 55.40 C ATOM 252 SG CYS A 16 -15.529 3.899 -1.400 1.00 41.11 S ATOM 0 H CYS A 16 -16.166 2.643 -4.152 1.00 54.24 H new ATOM 0 HA CYS A 16 -18.314 3.381 -2.333 1.00 14.41 H new ATOM 0 HB2 CYS A 16 -15.984 4.950 -3.502 1.00 55.40 H new ATOM 0 HB3 CYS A 16 -17.064 5.528 -2.249 1.00 55.40 H new ATOM 0 HG CYS A 16 -14.583 3.219 -1.976 1.00 41.11 H new ATOM 258 N ALA A 17 -18.167 4.402 -5.443 1.00 62.31 N ATOM 259 CA ALA A 17 -18.920 5.062 -6.502 1.00 61.44 C ATOM 260 C ALA A 17 -20.308 4.449 -6.652 1.00 55.31 C ATOM 261 O ALA A 17 -21.287 5.156 -6.895 1.00 2.34 O ATOM 262 CB ALA A 17 -18.161 4.981 -7.819 1.00 2.05 C ATOM 0 H ALA A 17 -17.318 3.933 -5.759 1.00 62.31 H new ATOM 0 HA ALA A 17 -19.041 6.110 -6.229 1.00 61.44 H new ATOM 0 HB1 ALA A 17 -18.735 5.478 -8.601 1.00 2.05 H new ATOM 0 HB2 ALA A 17 -17.193 5.471 -7.712 1.00 2.05 H new ATOM 0 HB3 ALA A 17 -18.010 3.936 -8.088 1.00 2.05 H new ATOM 268 N PHE A 18 -20.387 3.131 -6.507 1.00 34.33 N ATOM 269 CA PHE A 18 -21.657 2.423 -6.628 1.00 24.15 C ATOM 270 C PHE A 18 -22.534 2.667 -5.403 1.00 71.13 C ATOM 271 O PHE A 18 -23.751 2.810 -5.518 1.00 62.11 O ATOM 272 CB PHE A 18 -21.413 0.923 -6.804 1.00 34.42 C ATOM 273 CG PHE A 18 -22.557 0.203 -7.459 1.00 35.33 C ATOM 274 CD1 PHE A 18 -23.070 0.644 -8.668 1.00 43.21 C ATOM 275 CD2 PHE A 18 -23.120 -0.916 -6.865 1.00 53.33 C ATOM 276 CE1 PHE A 18 -24.123 -0.016 -9.272 1.00 41.03 C ATOM 277 CE2 PHE A 18 -24.173 -1.580 -7.465 1.00 74.31 C ATOM 278 CZ PHE A 18 -24.675 -1.130 -8.671 1.00 24.33 C ATOM 0 H PHE A 18 -19.587 2.531 -6.306 1.00 34.33 H new ATOM 0 HA PHE A 18 -22.176 2.805 -7.507 1.00 24.15 H new ATOM 0 HB2 PHE A 18 -20.513 0.777 -7.401 1.00 34.42 H new ATOM 0 HB3 PHE A 18 -21.224 0.477 -5.828 1.00 34.42 H new ATOM 0 HD1 PHE A 18 -22.642 1.514 -9.144 1.00 43.21 H new ATOM 0 HD2 PHE A 18 -22.731 -1.273 -5.923 1.00 53.33 H new ATOM 0 HE1 PHE A 18 -24.514 0.339 -10.214 1.00 41.03 H new ATOM 0 HE2 PHE A 18 -24.603 -2.450 -6.992 1.00 74.31 H new ATOM 0 HZ PHE A 18 -25.497 -1.648 -9.142 1.00 24.33 H new ATOM 288 N GLU A 19 -21.906 2.712 -4.232 1.00 55.32 N ATOM 289 CA GLU A 19 -22.630 2.937 -2.987 1.00 14.44 C ATOM 290 C GLU A 19 -22.967 4.416 -2.812 1.00 65.42 C ATOM 291 O GLU A 19 -23.944 4.768 -2.150 1.00 64.24 O ATOM 292 CB GLU A 19 -21.805 2.447 -1.795 1.00 61.23 C ATOM 293 CG GLU A 19 -22.287 2.984 -0.458 1.00 70.12 C ATOM 294 CD GLU A 19 -22.130 1.978 0.666 1.00 44.14 C ATOM 295 OE1 GLU A 19 -21.033 1.393 0.788 1.00 41.11 O ATOM 296 OE2 GLU A 19 -23.102 1.776 1.422 1.00 72.30 O ATOM 0 H GLU A 19 -20.899 2.596 -4.120 1.00 55.32 H new ATOM 0 HA GLU A 19 -23.561 2.373 -3.032 1.00 14.44 H new ATOM 0 HB2 GLU A 19 -21.831 1.358 -1.770 1.00 61.23 H new ATOM 0 HB3 GLU A 19 -20.765 2.738 -1.940 1.00 61.23 H new ATOM 0 HG2 GLU A 19 -21.730 3.888 -0.212 1.00 70.12 H new ATOM 0 HG3 GLU A 19 -23.336 3.269 -0.542 1.00 70.12 H new ATOM 303 N HIS A 20 -22.149 5.277 -3.410 1.00 75.12 N ATOM 304 CA HIS A 20 -22.359 6.718 -3.322 1.00 34.45 C ATOM 305 C HIS A 20 -23.585 7.139 -4.127 1.00 65.34 C ATOM 306 O HIS A 20 -24.321 8.042 -3.730 1.00 24.30 O ATOM 307 CB HIS A 20 -21.124 7.466 -3.822 1.00 5.03 C ATOM 308 CG HIS A 20 -21.209 8.951 -3.643 1.00 73.40 C ATOM 309 ND1 HIS A 20 -20.947 9.581 -2.445 1.00 31.21 N ATOM 310 CD2 HIS A 20 -21.529 9.931 -4.520 1.00 62.10 C ATOM 311 CE1 HIS A 20 -21.103 10.884 -2.592 1.00 53.32 C ATOM 312 NE2 HIS A 20 -21.456 11.123 -3.843 1.00 2.15 N ATOM 0 H HIS A 20 -21.335 5.002 -3.960 1.00 75.12 H new ATOM 0 HA HIS A 20 -22.529 6.972 -2.276 1.00 34.45 H new ATOM 0 HB2 HIS A 20 -20.246 7.094 -3.294 1.00 5.03 H new ATOM 0 HB3 HIS A 20 -20.978 7.244 -4.879 1.00 5.03 H new ATOM 0 HD2 HIS A 20 -21.793 9.800 -5.559 1.00 62.10 H new ATOM 0 HE1 HIS A 20 -20.966 11.628 -1.821 1.00 53.32 H new ATOM 0 HE2 HIS A 20 -21.644 12.043 -4.241 1.00 2.15 H new ATOM 320 N SER A 21 -23.796 6.479 -5.262 1.00 11.02 N ATOM 321 CA SER A 21 -24.929 6.788 -6.126 1.00 13.21 C ATOM 322 C SER A 21 -26.187 6.068 -5.650 1.00 55.13 C ATOM 323 O SER A 21 -27.296 6.593 -5.761 1.00 24.01 O ATOM 324 CB SER A 21 -24.618 6.394 -7.571 1.00 51.41 C ATOM 325 OG SER A 21 -23.404 6.979 -8.009 1.00 1.21 O ATOM 0 H SER A 21 -23.197 5.727 -5.604 1.00 11.02 H new ATOM 0 HA SER A 21 -25.107 7.862 -6.080 1.00 13.21 H new ATOM 0 HB2 SER A 21 -24.551 5.309 -7.649 1.00 51.41 H new ATOM 0 HB3 SER A 21 -25.433 6.711 -8.221 1.00 51.41 H new ATOM 0 HG SER A 21 -22.648 6.445 -7.686 1.00 1.21 H new ATOM 331 N ARG A 22 -26.007 4.863 -5.121 1.00 32.43 N ATOM 332 CA ARG A 22 -27.127 4.069 -4.629 1.00 61.10 C ATOM 333 C ARG A 22 -27.917 4.838 -3.574 1.00 41.12 C ATOM 334 O ARG A 22 -29.148 4.817 -3.568 1.00 62.24 O ATOM 335 CB ARG A 22 -26.625 2.748 -4.043 1.00 21.01 C ATOM 336 CG ARG A 22 -27.637 1.618 -4.133 1.00 34.11 C ATOM 337 CD ARG A 22 -27.153 0.376 -3.401 1.00 44.12 C ATOM 338 NE ARG A 22 -25.772 0.044 -3.742 1.00 2.11 N ATOM 339 CZ ARG A 22 -24.991 -0.720 -2.985 1.00 55.54 C ATOM 340 NH1 ARG A 22 -25.454 -1.228 -1.851 1.00 40.35 N ATOM 341 NH2 ARG A 22 -23.746 -0.977 -3.363 1.00 4.41 N ATOM 0 H ARG A 22 -25.096 4.414 -5.022 1.00 32.43 H new ATOM 0 HA ARG A 22 -27.787 3.858 -5.470 1.00 61.10 H new ATOM 0 HB2 ARG A 22 -25.715 2.452 -4.564 1.00 21.01 H new ATOM 0 HB3 ARG A 22 -26.358 2.902 -2.998 1.00 21.01 H new ATOM 0 HG2 ARG A 22 -28.587 1.944 -3.709 1.00 34.11 H new ATOM 0 HG3 ARG A 22 -27.821 1.376 -5.180 1.00 34.11 H new ATOM 0 HD2 ARG A 22 -27.233 0.535 -2.326 1.00 44.12 H new ATOM 0 HD3 ARG A 22 -27.800 -0.466 -3.648 1.00 44.12 H new ATOM 0 HE ARG A 22 -25.386 0.419 -4.608 1.00 2.11 H new ATOM 0 HH11 ARG A 22 -26.411 -1.033 -1.558 1.00 40.35 H new ATOM 0 HH12 ARG A 22 -24.853 -1.814 -1.272 1.00 40.35 H new ATOM 0 HH21 ARG A 22 -23.387 -0.588 -4.235 1.00 4.41 H new ATOM 0 HH22 ARG A 22 -23.147 -1.563 -2.782 1.00 4.41 H new ATOM 355 N ARG A 23 -27.200 5.516 -2.683 1.00 75.14 N ATOM 356 CA ARG A 23 -27.834 6.290 -1.623 1.00 52.21 C ATOM 357 C ARG A 23 -28.774 7.342 -2.205 1.00 44.33 C ATOM 358 O ARG A 23 -29.756 7.731 -1.573 1.00 31.41 O ATOM 359 CB ARG A 23 -26.773 6.965 -0.751 1.00 75.32 C ATOM 360 CG ARG A 23 -27.278 8.201 -0.025 1.00 41.24 C ATOM 361 CD ARG A 23 -26.532 8.423 1.281 1.00 41.50 C ATOM 362 NE ARG A 23 -26.629 9.807 1.738 1.00 14.03 N ATOM 363 CZ ARG A 23 -27.745 10.346 2.216 1.00 55.32 C ATOM 364 NH1 ARG A 23 -28.853 9.622 2.298 1.00 0.15 N ATOM 365 NH2 ARG A 23 -27.755 11.613 2.612 1.00 31.54 N ATOM 0 H ARG A 23 -26.180 5.545 -2.675 1.00 75.14 H new ATOM 0 HA ARG A 23 -28.419 5.606 -1.008 1.00 52.21 H new ATOM 0 HB2 ARG A 23 -26.407 6.247 -0.017 1.00 75.32 H new ATOM 0 HB3 ARG A 23 -25.924 7.242 -1.376 1.00 75.32 H new ATOM 0 HG2 ARG A 23 -27.160 9.075 -0.666 1.00 41.24 H new ATOM 0 HG3 ARG A 23 -28.344 8.096 0.177 1.00 41.24 H new ATOM 0 HD2 ARG A 23 -26.935 7.759 2.046 1.00 41.50 H new ATOM 0 HD3 ARG A 23 -25.483 8.157 1.149 1.00 41.50 H new ATOM 0 HE ARG A 23 -25.794 10.391 1.687 1.00 14.03 H new ATOM 0 HH11 ARG A 23 -28.850 8.648 1.994 1.00 0.15 H new ATOM 0 HH12 ARG A 23 -29.708 10.039 2.666 1.00 0.15 H new ATOM 0 HH21 ARG A 23 -26.905 12.174 2.549 1.00 31.54 H new ATOM 0 HH22 ARG A 23 -28.613 12.026 2.979 1.00 31.54 H new ATOM 379 N PHE A 24 -28.464 7.800 -3.414 1.00 14.21 N ATOM 380 CA PHE A 24 -29.280 8.808 -4.081 1.00 42.51 C ATOM 381 C PHE A 24 -30.483 8.168 -4.767 1.00 41.23 C ATOM 382 O PHE A 24 -31.588 8.712 -4.746 1.00 4.14 O ATOM 383 CB PHE A 24 -28.442 9.575 -5.106 1.00 52.54 C ATOM 384 CG PHE A 24 -29.100 10.834 -5.597 1.00 62.40 C ATOM 385 CD1 PHE A 24 -29.406 11.859 -4.718 1.00 11.35 C ATOM 386 CD2 PHE A 24 -29.412 10.990 -6.938 1.00 11.11 C ATOM 387 CE1 PHE A 24 -30.011 13.019 -5.166 1.00 20.42 C ATOM 388 CE2 PHE A 24 -30.017 12.147 -7.392 1.00 5.10 C ATOM 389 CZ PHE A 24 -30.317 13.162 -6.505 1.00 15.03 C ATOM 0 H PHE A 24 -27.654 7.489 -3.951 1.00 14.21 H new ATOM 0 HA PHE A 24 -29.644 9.504 -3.325 1.00 42.51 H new ATOM 0 HB2 PHE A 24 -27.480 9.827 -4.661 1.00 52.54 H new ATOM 0 HB3 PHE A 24 -28.239 8.925 -5.957 1.00 52.54 H new ATOM 0 HD1 PHE A 24 -29.169 11.751 -3.670 1.00 11.35 H new ATOM 0 HD2 PHE A 24 -29.180 10.199 -7.636 1.00 11.11 H new ATOM 0 HE1 PHE A 24 -30.244 13.811 -4.470 1.00 20.42 H new ATOM 0 HE2 PHE A 24 -30.255 12.257 -8.440 1.00 5.10 H new ATOM 0 HZ PHE A 24 -30.790 14.066 -6.858 1.00 15.03 H new ATOM 399 N THR A 25 -30.261 7.008 -5.377 1.00 64.03 N ATOM 400 CA THR A 25 -31.324 6.293 -6.072 1.00 13.54 C ATOM 401 C THR A 25 -32.095 5.390 -5.116 1.00 11.44 C ATOM 402 O THR A 25 -32.247 5.705 -3.935 1.00 24.33 O ATOM 403 CB THR A 25 -30.767 5.441 -7.228 1.00 11.44 C ATOM 404 OG1 THR A 25 -31.819 5.105 -8.139 1.00 62.32 O ATOM 405 CG2 THR A 25 -30.120 4.170 -6.700 1.00 33.24 C ATOM 0 H THR A 25 -29.353 6.543 -5.404 1.00 64.03 H new ATOM 0 HA THR A 25 -31.998 7.047 -6.479 1.00 13.54 H new ATOM 0 HB THR A 25 -30.009 6.025 -7.749 1.00 11.44 H new ATOM 0 HG1 THR A 25 -31.457 4.565 -8.872 1.00 62.32 H new ATOM 0 HG21 THR A 25 -29.734 3.585 -7.534 1.00 33.24 H new ATOM 0 HG22 THR A 25 -29.301 4.430 -6.030 1.00 33.24 H new ATOM 0 HG23 THR A 25 -30.861 3.583 -6.157 1.00 33.24 H new TER 413 THR A 25