USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 1 VAL N :NH3+ -177:sc= -0.447 (180deg=-0.463) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.844 X(o=-1.3,f=-1.3) USER MOD Single : A 5 HIS : no HD1:sc= -0.013 X(o=-0.013,f=-0.083) USER MOD Single : A 8 TYR OH : rot -12:sc= 0.449 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 10:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.571 -9.318 7.979 1.00 0.00 N ATOM 2 CA VAL A 1 -4.561 -10.181 7.333 1.00 0.00 C ATOM 3 C VAL A 1 -4.116 -9.629 5.971 1.00 0.00 C ATOM 4 O VAL A 1 -3.831 -10.390 5.047 1.00 0.00 O ATOM 5 CB VAL A 1 -5.045 -11.644 7.248 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.236 -12.243 8.648 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.350 -11.791 6.452 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.805 -9.700 8.917 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.190 -8.356 8.083 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.429 -9.289 7.393 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.674 -10.176 7.966 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.265 -12.190 6.718 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.577 -13.274 8.559 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.288 -12.220 9.186 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.978 -11.661 9.195 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.643 -12.840 6.425 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.136 -11.207 6.931 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.198 -11.430 5.435 1.00 0.00 H new ATOM 19 N GLN A 2 -4.050 -8.298 5.848 1.00 0.00 N ATOM 20 CA GLN A 2 -3.680 -7.594 4.629 1.00 0.00 C ATOM 21 C GLN A 2 -3.309 -6.150 4.968 1.00 0.00 C ATOM 22 O GLN A 2 -3.502 -5.706 6.100 1.00 0.00 O ATOM 23 CB GLN A 2 -4.813 -7.661 3.585 1.00 0.00 C ATOM 24 CG GLN A 2 -6.096 -6.909 3.977 1.00 0.00 C ATOM 25 CD GLN A 2 -6.821 -7.537 5.165 1.00 0.00 C ATOM 26 OE1 GLN A 2 -6.849 -6.967 6.253 1.00 0.00 O ATOM 27 NE2 GLN A 2 -7.408 -8.718 4.964 1.00 0.00 N ATOM 0 H GLN A 2 -4.260 -7.668 6.622 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.811 -8.080 4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.444 -7.255 2.643 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.062 -8.707 3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.845 -5.876 4.217 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.770 -6.882 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.363 -9.160 4.046 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.902 -9.179 5.728 1.00 0.00 H new ATOM 36 N CYS A 3 -2.790 -5.419 3.976 1.00 0.00 N ATOM 37 CA CYS A 3 -2.431 -4.014 4.111 1.00 0.00 C ATOM 38 C CYS A 3 -3.653 -3.160 3.751 1.00 0.00 C ATOM 39 O CYS A 3 -4.473 -3.595 2.942 1.00 0.00 O ATOM 40 CB CYS A 3 -1.253 -3.699 3.184 1.00 0.00 C ATOM 41 SG CYS A 3 0.193 -4.772 3.387 1.00 0.00 S ATOM 0 H CYS A 3 -2.607 -5.797 3.046 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.130 -3.792 5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.595 -3.768 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.946 -2.666 3.350 1.00 0.00 H new ATOM 46 N PRO A 4 -3.805 -1.962 4.339 1.00 0.00 N ATOM 47 CA PRO A 4 -4.985 -1.130 4.151 1.00 0.00 C ATOM 48 C PRO A 4 -5.111 -0.621 2.713 1.00 0.00 C ATOM 49 O PRO A 4 -4.130 -0.544 1.974 1.00 0.00 O ATOM 50 CB PRO A 4 -4.847 0.019 5.151 1.00 0.00 C ATOM 51 CG PRO A 4 -3.338 0.124 5.358 1.00 0.00 C ATOM 52 CD PRO A 4 -2.893 -1.335 5.280 1.00 0.00 C ATOM 0 HA PRO A 4 -5.897 -1.701 4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.265 0.946 4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.367 -0.195 6.085 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.864 0.735 4.589 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.090 0.573 6.320 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.860 -1.414 4.940 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.944 -1.815 6.257 1.00 0.00 H new ATOM 60 N HIS A 5 -6.347 -0.284 2.327 1.00 0.00 N ATOM 61 CA HIS A 5 -6.718 0.050 0.962 1.00 0.00 C ATOM 62 C HIS A 5 -6.062 1.345 0.480 1.00 0.00 C ATOM 63 O HIS A 5 -5.574 1.398 -0.647 1.00 0.00 O ATOM 64 CB HIS A 5 -8.245 0.135 0.865 1.00 0.00 C ATOM 65 CG HIS A 5 -8.758 0.372 -0.533 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.321 -0.360 -1.627 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.694 1.246 -1.033 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.000 0.081 -2.699 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.855 1.062 -2.403 1.00 0.00 N ATOM 0 H HIS A 5 -7.131 -0.237 2.978 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.352 -0.738 0.304 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.675 -0.791 1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.596 0.940 1.511 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.230 1.975 -0.444 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.868 -0.316 -3.695 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.481 1.561 -3.035 1.00 0.00 H new ATOM 77 N PHE A 6 -6.060 2.385 1.325 1.00 0.00 N ATOM 78 CA PHE A 6 -5.584 3.719 0.975 1.00 0.00 C ATOM 79 C PHE A 6 -4.147 3.734 0.443 1.00 0.00 C ATOM 80 O PHE A 6 -3.821 4.582 -0.383 1.00 0.00 O ATOM 81 CB PHE A 6 -5.773 4.684 2.155 1.00 0.00 C ATOM 82 CG PHE A 6 -5.188 4.239 3.484 1.00 0.00 C ATOM 83 CD1 PHE A 6 -3.798 4.293 3.706 1.00 0.00 C ATOM 84 CD2 PHE A 6 -6.042 3.829 4.526 1.00 0.00 C ATOM 85 CE1 PHE A 6 -3.265 3.896 4.945 1.00 0.00 C ATOM 86 CE2 PHE A 6 -5.510 3.460 5.773 1.00 0.00 C ATOM 87 CZ PHE A 6 -4.121 3.485 5.980 1.00 0.00 C ATOM 0 H PHE A 6 -6.396 2.316 2.286 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.198 4.066 0.144 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.328 5.643 1.888 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.841 4.855 2.291 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.140 4.640 2.923 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.110 3.798 4.366 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.196 3.907 5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.169 3.157 6.573 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.711 3.188 6.934 1.00 0.00 H new ATOM 97 N CYS A 7 -3.298 2.799 0.890 1.00 0.00 N ATOM 98 CA CYS A 7 -1.927 2.653 0.411 1.00 0.00 C ATOM 99 C CYS A 7 -1.844 2.437 -1.105 1.00 0.00 C ATOM 100 O CYS A 7 -0.816 2.751 -1.702 1.00 0.00 O ATOM 101 CB CYS A 7 -1.249 1.500 1.155 1.00 0.00 C ATOM 102 SG CYS A 7 -0.683 1.926 2.819 1.00 0.00 S ATOM 0 H CYS A 7 -3.553 2.116 1.604 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.406 3.588 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.947 0.665 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.396 1.156 0.570 1.00 0.00 H new ATOM 107 N TYR A 8 -2.911 1.915 -1.724 1.00 0.00 N ATOM 108 CA TYR A 8 -2.974 1.631 -3.152 1.00 0.00 C ATOM 109 C TYR A 8 -3.705 2.741 -3.914 1.00 0.00 C ATOM 110 O TYR A 8 -3.495 2.884 -5.117 1.00 0.00 O ATOM 111 CB TYR A 8 -3.692 0.293 -3.368 1.00 0.00 C ATOM 112 CG TYR A 8 -3.138 -0.860 -2.552 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.827 -1.319 -2.777 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.936 -1.482 -1.575 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.320 -2.398 -2.033 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.431 -2.561 -0.831 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.129 -3.032 -1.074 1.00 0.00 C ATOM 118 OH TYR A 8 -1.653 -4.105 -0.382 1.00 0.00 O ATOM 0 H TYR A 8 -3.770 1.675 -1.229 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.956 1.578 -3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.747 0.419 -3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.637 0.032 -4.425 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.209 -0.841 -3.523 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.941 -1.129 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.309 -2.740 -2.198 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.042 -3.028 -0.073 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.826 -4.423 -0.800 1.00 0.00 H new ATOM 128 N GLU A 9 -4.556 3.522 -3.233 1.00 0.00 N ATOM 129 CA GLU A 9 -5.372 4.554 -3.858 1.00 0.00 C ATOM 130 C GLU A 9 -4.623 5.885 -3.891 1.00 0.00 C ATOM 131 O GLU A 9 -4.605 6.559 -4.919 1.00 0.00 O ATOM 132 CB GLU A 9 -6.700 4.713 -3.103 1.00 0.00 C ATOM 133 CG GLU A 9 -7.486 3.402 -2.979 1.00 0.00 C ATOM 134 CD GLU A 9 -7.705 2.727 -4.330 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.595 3.204 -5.066 1.00 0.00 O ATOM 136 OE2 GLU A 9 -6.976 1.748 -4.602 1.00 0.00 O ATOM 0 H GLU A 9 -4.693 3.449 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.584 4.250 -4.883 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.499 5.104 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.316 5.451 -3.616 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.950 2.721 -2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.452 3.603 -2.515 1.00 0.00 H new ATOM 143 N LEU A 10 -4.009 6.264 -2.765 1.00 0.00 N ATOM 144 CA LEU A 10 -3.247 7.486 -2.633 1.00 0.00 C ATOM 145 C LEU A 10 -1.928 7.355 -3.387 1.00 0.00 C ATOM 146 O LEU A 10 -1.399 6.260 -3.574 1.00 0.00 O ATOM 147 CB LEU A 10 -2.966 7.772 -1.150 1.00 0.00 C ATOM 148 CG LEU A 10 -4.226 7.940 -0.284 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.802 8.073 1.183 1.00 0.00 C ATOM 150 CD2 LEU A 10 -5.041 9.172 -0.692 1.00 0.00 C ATOM 0 H LEU A 10 -4.035 5.710 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.824 8.310 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.366 6.958 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.365 8.678 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.858 7.064 -0.427 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.687 8.193 1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.261 7.177 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.156 8.944 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.922 9.253 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.429 10.067 -0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.353 9.074 -1.732 1.00 0.00 H new ATOM 162 N ASP A 11 -1.401 8.512 -3.787 1.00 0.00 N ATOM 163 CA ASP A 11 -0.059 8.662 -4.335 1.00 0.00 C ATOM 164 C ASP A 11 0.961 8.133 -3.334 1.00 0.00 C ATOM 165 O ASP A 11 1.883 7.403 -3.694 1.00 0.00 O ATOM 166 CB ASP A 11 0.244 10.145 -4.590 1.00 0.00 C ATOM 167 CG ASP A 11 -0.736 10.767 -5.582 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.782 11.264 -5.110 1.00 0.00 O ATOM 169 OD2 ASP A 11 -0.423 10.731 -6.792 1.00 0.00 O ATOM 0 H ASP A 11 -1.912 9.393 -3.736 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.001 8.105 -5.270 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.201 10.691 -3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.260 10.247 -4.972 1.00 0.00 H new ATOM 174 N TYR A 12 0.787 8.542 -2.074 1.00 0.00 N ATOM 175 CA TYR A 12 1.749 8.330 -1.019 1.00 0.00 C ATOM 176 C TYR A 12 1.665 6.898 -0.502 1.00 0.00 C ATOM 177 O TYR A 12 0.630 6.476 0.011 1.00 0.00 O ATOM 178 CB TYR A 12 1.509 9.365 0.081 1.00 0.00 C ATOM 179 CG TYR A 12 2.741 9.618 0.915 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.788 10.380 0.369 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.868 9.054 2.195 1.00 0.00 C ATOM 182 CE1 TYR A 12 4.961 10.590 1.115 1.00 0.00 C ATOM 183 CE2 TYR A 12 4.040 9.261 2.939 1.00 0.00 C ATOM 184 CZ TYR A 12 5.088 10.030 2.399 1.00 0.00 C ATOM 185 OH TYR A 12 6.229 10.233 3.119 1.00 0.00 O ATOM 0 H TYR A 12 -0.048 9.039 -1.765 1.00 0.00 H new ATOM 0 HA TYR A 12 2.763 8.463 -1.397 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.181 10.301 -0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.701 9.023 0.727 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.692 10.803 -0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.064 8.461 2.607 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.765 11.181 0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.138 8.831 3.925 1.00 0.00 H new ATOM 0 HH TYR A 12 6.155 9.780 3.985 1.00 0.00 H new ATOM 195 N GLU A 13 2.765 6.156 -0.654 1.00 0.00 N ATOM 196 CA GLU A 13 2.845 4.743 -0.326 1.00 0.00 C ATOM 197 C GLU A 13 3.288 4.561 1.126 1.00 0.00 C ATOM 198 O GLU A 13 4.402 4.106 1.383 1.00 0.00 O ATOM 199 CB GLU A 13 3.798 4.045 -1.309 1.00 0.00 C ATOM 200 CG GLU A 13 3.238 4.061 -2.736 1.00 0.00 C ATOM 201 CD GLU A 13 4.127 3.260 -3.681 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.896 2.035 -3.781 1.00 0.00 O ATOM 203 OE2 GLU A 13 5.026 3.885 -4.284 1.00 0.00 O ATOM 0 H GLU A 13 3.640 6.535 -1.017 1.00 0.00 H new ATOM 0 HA GLU A 13 1.861 4.283 -0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.769 4.541 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.961 3.015 -0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.230 3.646 -2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.160 5.090 -3.088 1.00 0.00 H new ATOM 210 N LEU A 14 2.407 4.899 2.078 1.00 0.00 N ATOM 211 CA LEU A 14 2.641 4.692 3.505 1.00 0.00 C ATOM 212 C LEU A 14 2.402 3.237 3.927 1.00 0.00 C ATOM 213 O LEU A 14 1.692 2.966 4.894 1.00 0.00 O ATOM 214 CB LEU A 14 1.875 5.705 4.375 1.00 0.00 C ATOM 215 CG LEU A 14 0.331 5.673 4.379 1.00 0.00 C ATOM 216 CD1 LEU A 14 -0.163 6.633 5.468 1.00 0.00 C ATOM 217 CD2 LEU A 14 -0.308 6.086 3.048 1.00 0.00 C ATOM 0 H LEU A 14 1.505 5.328 1.872 1.00 0.00 H new ATOM 0 HA LEU A 14 3.699 4.886 3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.209 5.574 5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.182 6.704 4.065 1.00 0.00 H new ATOM 0 HG LEU A 14 0.037 4.639 4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.253 6.628 5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.221 6.313 6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.191 7.641 5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.393 6.037 3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.010 7.105 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.024 5.410 2.260 1.00 0.00 H new ATOM 229 N CYS A 15 3.023 2.298 3.207 1.00 0.00 N ATOM 230 CA CYS A 15 2.981 0.875 3.492 1.00 0.00 C ATOM 231 C CYS A 15 4.331 0.265 3.103 1.00 0.00 C ATOM 232 O CYS A 15 4.999 0.791 2.214 1.00 0.00 O ATOM 233 CB CYS A 15 1.853 0.211 2.690 1.00 0.00 C ATOM 234 SG CYS A 15 0.213 0.200 3.463 1.00 0.00 S ATOM 0 H CYS A 15 3.584 2.522 2.385 1.00 0.00 H new ATOM 0 HA CYS A 15 2.790 0.712 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.774 0.717 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.141 -0.820 2.485 1.00 0.00 H new ATOM 239 N PRO A 16 4.747 -0.841 3.745 1.00 0.00 N ATOM 240 CA PRO A 16 5.982 -1.534 3.416 1.00 0.00 C ATOM 241 C PRO A 16 5.888 -2.206 2.043 1.00 0.00 C ATOM 242 O PRO A 16 4.796 -2.483 1.548 1.00 0.00 O ATOM 243 CB PRO A 16 6.189 -2.554 4.539 1.00 0.00 C ATOM 244 CG PRO A 16 4.763 -2.856 4.998 1.00 0.00 C ATOM 245 CD PRO A 16 4.066 -1.505 4.845 1.00 0.00 C ATOM 0 HA PRO A 16 6.827 -0.849 3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.696 -3.450 4.181 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.795 -2.146 5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.294 -3.625 4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.736 -3.211 6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.005 -1.632 4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.138 -0.920 5.762 1.00 0.00 H new ATOM 253 N ASP A 17 7.056 -2.456 1.436 1.00 0.00 N ATOM 254 CA ASP A 17 7.210 -2.960 0.076 1.00 0.00 C ATOM 255 C ASP A 17 6.373 -4.211 -0.193 1.00 0.00 C ATOM 256 O ASP A 17 5.771 -4.319 -1.257 1.00 0.00 O ATOM 257 CB ASP A 17 8.690 -3.245 -0.206 1.00 0.00 C ATOM 258 CG ASP A 17 9.544 -1.985 -0.089 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.943 -1.674 1.055 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.779 -1.354 -1.142 1.00 0.00 O ATOM 0 H ASP A 17 7.951 -2.305 1.902 1.00 0.00 H new ATOM 0 HA ASP A 17 6.843 -2.186 -0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.055 -3.997 0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.795 -3.663 -1.207 1.00 0.00 H new ATOM 265 N VAL A 18 6.340 -5.146 0.765 1.00 0.00 N ATOM 266 CA VAL A 18 5.641 -6.424 0.663 1.00 0.00 C ATOM 267 C VAL A 18 4.170 -6.274 0.252 1.00 0.00 C ATOM 268 O VAL A 18 3.644 -7.133 -0.455 1.00 0.00 O ATOM 269 CB VAL A 18 5.810 -7.208 1.978 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.127 -6.524 3.170 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.291 -8.645 1.843 1.00 0.00 C ATOM 0 H VAL A 18 6.816 -5.026 1.659 1.00 0.00 H new ATOM 0 HA VAL A 18 6.097 -6.996 -0.145 1.00 0.00 H new ATOM 0 HB VAL A 18 6.882 -7.229 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.280 -7.122 4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.557 -5.533 3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.059 -6.431 2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.425 -9.171 2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.232 -8.627 1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.846 -9.160 1.059 1.00 0.00 H new ATOM 281 N CYS A 19 3.509 -5.188 0.677 1.00 0.00 N ATOM 282 CA CYS A 19 2.117 -4.903 0.340 1.00 0.00 C ATOM 283 C CYS A 19 1.903 -4.823 -1.174 1.00 0.00 C ATOM 284 O CYS A 19 0.839 -5.196 -1.664 1.00 0.00 O ATOM 285 CB CYS A 19 1.688 -3.590 1.000 1.00 0.00 C ATOM 286 SG CYS A 19 1.755 -3.584 2.808 1.00 0.00 S ATOM 0 H CYS A 19 3.936 -4.477 1.271 1.00 0.00 H new ATOM 0 HA CYS A 19 1.505 -5.723 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.324 -2.788 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.669 -3.361 0.689 1.00 0.00 H new ATOM 291 N TYR A 20 2.915 -4.346 -1.907 1.00 0.00 N ATOM 292 CA TYR A 20 2.866 -4.140 -3.346 1.00 0.00 C ATOM 293 C TYR A 20 3.541 -5.327 -4.035 1.00 0.00 C ATOM 294 O TYR A 20 2.968 -5.928 -4.942 1.00 0.00 O ATOM 295 CB TYR A 20 3.575 -2.823 -3.687 1.00 0.00 C ATOM 296 CG TYR A 20 3.063 -1.624 -2.911 1.00 0.00 C ATOM 297 CD1 TYR A 20 1.948 -0.903 -3.376 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.684 -1.246 -1.704 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.475 0.207 -2.655 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.208 -0.140 -0.981 1.00 0.00 C ATOM 301 CZ TYR A 20 2.111 0.593 -1.462 1.00 0.00 C ATOM 302 OH TYR A 20 1.668 1.680 -0.771 1.00 0.00 O ATOM 0 H TYR A 20 3.813 -4.088 -1.498 1.00 0.00 H new ATOM 0 HA TYR A 20 1.835 -4.075 -3.694 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.642 -2.937 -3.496 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.462 -2.627 -4.753 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.455 -1.203 -4.289 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.528 -1.808 -1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.623 0.763 -3.017 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.685 0.147 -0.056 1.00 0.00 H new ATOM 0 HH TYR A 20 0.817 1.985 -1.151 1.00 0.00 H new ATOM 312 N VAL A 21 4.753 -5.671 -3.584 1.00 0.00 N ATOM 313 CA VAL A 21 5.519 -6.814 -4.050 1.00 0.00 C ATOM 314 C VAL A 21 5.002 -8.058 -3.318 1.00 0.00 C ATOM 315 O VAL A 21 5.652 -8.586 -2.418 1.00 0.00 O ATOM 316 CB VAL A 21 7.025 -6.560 -3.827 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.870 -7.671 -4.468 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.459 -5.220 -4.439 1.00 0.00 C ATOM 0 H VAL A 21 5.236 -5.138 -2.861 1.00 0.00 H new ATOM 0 HA VAL A 21 5.393 -6.973 -5.121 1.00 0.00 H new ATOM 0 HB VAL A 21 7.186 -6.543 -2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.927 -7.469 -4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.607 -8.631 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.676 -7.703 -5.540 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.525 -5.069 -4.266 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.263 -5.229 -5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.898 -4.409 -3.975 1.00 0.00 H new HETATM 328 N NH2 A 22 3.812 -8.524 -3.702 1.00 0.00 N TER 331 NH2 A 22