USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 13 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Set 1.2: A 17 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -171:sc= 1.25 (180deg=1.14) USER MOD Single : A 1 SER N :NH3+ -129:sc= 0.0758 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.856 10.677 5.407 1.00 10.00 N ATOM 2 CA SER A 1 -16.766 9.632 5.966 1.00 10.00 C ATOM 3 C SER A 1 -16.237 8.229 5.633 1.00 10.00 C ATOM 4 O SER A 1 -15.293 8.076 4.881 1.00 10.00 O ATOM 5 CB SER A 1 -18.118 9.870 5.288 1.00 10.00 C ATOM 6 OG SER A 1 -19.146 9.278 6.072 1.00 10.00 O ATOM 0 H1 SER A 1 -15.610 11.358 6.153 1.00 10.00 H new ATOM 0 H2 SER A 1 -14.989 10.227 5.049 1.00 10.00 H new ATOM 0 H3 SER A 1 -16.335 11.174 4.629 1.00 10.00 H new ATOM 0 HA SER A 1 -16.840 9.694 7.052 1.00 10.00 H new ATOM 0 HB2 SER A 1 -18.299 10.939 5.177 1.00 10.00 H new ATOM 0 HB3 SER A 1 -18.116 9.441 4.286 1.00 10.00 H new ATOM 0 HG SER A 1 -20.014 9.430 5.642 1.00 10.00 H new ATOM 14 N GLY A 2 -16.842 7.208 6.191 1.00 10.00 N ATOM 15 CA GLY A 2 -16.384 5.813 5.914 1.00 10.00 C ATOM 16 C GLY A 2 -16.902 5.365 4.546 1.00 10.00 C ATOM 17 O GLY A 2 -17.933 4.727 4.442 1.00 10.00 O ATOM 0 H GLY A 2 -17.635 7.283 6.828 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -15.295 5.766 5.935 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -16.747 5.139 6.690 1.00 10.00 H new ATOM 21 N ASN A 3 -16.196 5.698 3.496 1.00 10.00 N ATOM 22 CA ASN A 3 -16.644 5.293 2.128 1.00 10.00 C ATOM 23 C ASN A 3 -16.069 3.923 1.761 1.00 10.00 C ATOM 24 O ASN A 3 -15.094 3.475 2.335 1.00 10.00 O ATOM 25 CB ASN A 3 -16.097 6.368 1.185 1.00 10.00 C ATOM 26 CG ASN A 3 -17.214 7.350 0.825 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.744 7.307 -0.266 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.598 8.239 1.700 1.00 10.00 N ATOM 0 H ASN A 3 -15.328 6.233 3.526 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.729 5.211 2.066 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -15.272 6.898 1.661 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.700 5.906 0.281 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.342 8.896 1.466 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -17.154 8.277 2.617 1.00 10.00 H new ATOM 35 N TYR A 4 -16.665 3.261 0.801 1.00 10.00 N ATOM 36 CA TYR A 4 -16.158 1.915 0.381 1.00 10.00 C ATOM 37 C TYR A 4 -14.719 2.028 -0.137 1.00 10.00 C ATOM 38 O TYR A 4 -13.884 1.191 0.150 1.00 10.00 O ATOM 39 CB TYR A 4 -17.103 1.457 -0.737 1.00 10.00 C ATOM 40 CG TYR A 4 -17.077 -0.052 -0.842 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.325 -0.839 0.290 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.806 -0.664 -2.072 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.301 -2.235 0.193 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.783 -2.059 -2.170 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.030 -2.845 -1.038 1.00 10.00 C ATOM 46 OH TYR A 4 -17.007 -4.222 -1.135 1.00 10.00 O ATOM 0 H TYR A 4 -17.482 3.594 0.288 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.141 1.206 1.209 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.117 1.799 -0.532 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -16.802 1.902 -1.685 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.535 -0.368 1.239 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.615 -0.058 -2.946 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.491 -2.841 1.066 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.575 -2.530 -3.119 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.805 -4.482 -2.058 1.00 10.00 H new ATOM 56 N VAL A 5 -14.425 3.059 -0.894 1.00 10.00 N ATOM 57 CA VAL A 5 -13.034 3.230 -1.429 1.00 10.00 C ATOM 58 C VAL A 5 -12.033 3.359 -0.272 1.00 10.00 C ATOM 59 O VAL A 5 -10.941 2.831 -0.337 1.00 10.00 O ATOM 60 CB VAL A 5 -13.058 4.511 -2.284 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.087 4.366 -3.408 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.420 5.723 -1.417 1.00 10.00 C ATOM 0 H VAL A 5 -15.085 3.788 -1.164 1.00 10.00 H new ATOM 0 HA VAL A 5 -12.722 2.371 -2.024 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.067 4.662 -2.713 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.100 5.275 -4.009 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.820 3.518 -4.038 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.075 4.202 -2.978 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.433 6.621 -2.034 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.405 5.573 -0.974 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.680 5.838 -0.625 1.00 10.00 H new ATOM 72 N LEU A 6 -12.401 4.040 0.792 1.00 10.00 N ATOM 73 CA LEU A 6 -11.469 4.180 1.955 1.00 10.00 C ATOM 74 C LEU A 6 -11.142 2.793 2.511 1.00 10.00 C ATOM 75 O LEU A 6 -10.002 2.486 2.801 1.00 10.00 O ATOM 76 CB LEU A 6 -12.222 5.020 2.993 1.00 10.00 C ATOM 77 CG LEU A 6 -11.684 6.453 2.979 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.248 7.203 1.768 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.108 7.171 4.263 1.00 10.00 C ATOM 0 H LEU A 6 -13.304 4.502 0.902 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.527 4.654 1.679 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.289 5.019 2.772 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.101 4.585 3.985 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.596 6.429 2.916 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.864 8.223 1.760 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.946 6.695 0.852 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.336 7.226 1.829 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.725 8.191 4.253 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.196 7.193 4.325 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.705 6.641 5.126 1.00 10.00 H new ATOM 91 N ASP A 7 -12.133 1.942 2.629 1.00 10.00 N ATOM 92 CA ASP A 7 -11.874 0.560 3.129 1.00 10.00 C ATOM 93 C ASP A 7 -11.029 -0.193 2.097 1.00 10.00 C ATOM 94 O ASP A 7 -10.144 -0.945 2.443 1.00 10.00 O ATOM 95 CB ASP A 7 -13.254 -0.092 3.270 1.00 10.00 C ATOM 96 CG ASP A 7 -13.377 -0.730 4.656 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.890 -1.838 4.824 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.955 -0.101 5.527 1.00 10.00 O ATOM 0 H ASP A 7 -13.106 2.146 2.401 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.335 0.551 4.076 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.037 0.654 3.130 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.392 -0.847 2.496 1.00 10.00 H new ATOM 103 N LEU A 8 -11.298 0.023 0.829 1.00 10.00 N ATOM 104 CA LEU A 8 -10.516 -0.664 -0.248 1.00 10.00 C ATOM 105 C LEU A 8 -9.087 -0.112 -0.323 1.00 10.00 C ATOM 106 O LEU A 8 -8.165 -0.827 -0.676 1.00 10.00 O ATOM 107 CB LEU A 8 -11.272 -0.373 -1.545 1.00 10.00 C ATOM 108 CG LEU A 8 -11.810 -1.688 -2.114 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.313 -1.788 -1.841 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.561 -1.733 -3.624 1.00 10.00 C ATOM 0 H LEU A 8 -12.030 0.649 0.494 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.426 -1.734 -0.059 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.093 0.319 -1.355 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.611 0.107 -2.267 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.299 -2.524 -1.637 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.695 -2.725 -2.247 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.490 -1.759 -0.766 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.825 -0.951 -2.316 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -11.944 -2.670 -4.028 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.070 -0.896 -4.102 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.491 -1.665 -3.818 1.00 10.00 H new ATOM 122 N ILE A 9 -8.889 1.146 0.015 1.00 10.00 N ATOM 123 CA ILE A 9 -7.507 1.731 -0.018 1.00 10.00 C ATOM 124 C ILE A 9 -6.543 0.810 0.745 1.00 10.00 C ATOM 125 O ILE A 9 -5.373 0.735 0.435 1.00 10.00 O ATOM 126 CB ILE A 9 -7.624 3.103 0.667 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.178 4.129 -0.334 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.249 3.567 1.169 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.090 4.535 -1.336 1.00 10.00 C ATOM 0 H ILE A 9 -9.623 1.789 0.311 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.119 1.833 -1.031 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.300 3.017 1.518 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.031 3.706 -0.864 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.538 5.009 0.199 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.347 4.539 1.652 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.860 2.844 1.886 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.562 3.648 0.326 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -7.496 5.262 -2.039 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.250 4.978 -0.801 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -6.750 3.654 -1.881 1.00 10.00 H new ATOM 141 N TYR A 10 -7.044 0.096 1.724 1.00 10.00 N ATOM 142 CA TYR A 10 -6.179 -0.852 2.498 1.00 10.00 C ATOM 143 C TYR A 10 -5.510 -1.842 1.527 1.00 10.00 C ATOM 144 O TYR A 10 -4.333 -2.135 1.638 1.00 10.00 O ATOM 145 CB TYR A 10 -7.142 -1.555 3.486 1.00 10.00 C ATOM 146 CG TYR A 10 -7.378 -3.009 3.105 1.00 10.00 C ATOM 147 CD1 TYR A 10 -6.538 -4.009 3.609 1.00 10.00 C ATOM 148 CD2 TYR A 10 -8.443 -3.355 2.258 1.00 10.00 C ATOM 149 CE1 TYR A 10 -6.759 -5.349 3.268 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.661 -4.695 1.916 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.821 -5.692 2.423 1.00 10.00 C ATOM 152 OH TYR A 10 -8.039 -7.014 2.089 1.00 10.00 O ATOM 0 H TYR A 10 -8.019 0.129 2.022 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.369 -0.360 3.037 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.729 -1.505 4.494 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -8.094 -1.025 3.505 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -5.718 -3.747 4.262 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -9.095 -2.586 1.870 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -6.109 -6.119 3.657 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -9.478 -4.959 1.261 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.816 -7.078 1.496 1.00 10.00 H new ATOM 162 N SER A 11 -6.250 -2.333 0.561 1.00 10.00 N ATOM 163 CA SER A 11 -5.664 -3.275 -0.441 1.00 10.00 C ATOM 164 C SER A 11 -4.813 -2.482 -1.440 1.00 10.00 C ATOM 165 O SER A 11 -3.833 -2.973 -1.965 1.00 10.00 O ATOM 166 CB SER A 11 -6.864 -3.924 -1.136 1.00 10.00 C ATOM 167 OG SER A 11 -6.466 -5.172 -1.693 1.00 10.00 O ATOM 0 H SER A 11 -7.238 -2.120 0.424 1.00 10.00 H new ATOM 0 HA SER A 11 -5.018 -4.028 0.012 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.675 -4.073 -0.423 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.244 -3.268 -1.919 1.00 10.00 H new ATOM 0 HG SER A 11 -7.232 -5.591 -2.137 1.00 10.00 H new ATOM 173 N LEU A 12 -5.175 -1.247 -1.687 1.00 10.00 N ATOM 174 CA LEU A 12 -4.384 -0.401 -2.628 1.00 10.00 C ATOM 175 C LEU A 12 -3.070 0.025 -1.962 1.00 10.00 C ATOM 176 O LEU A 12 -2.058 0.194 -2.615 1.00 10.00 O ATOM 177 CB LEU A 12 -5.270 0.821 -2.903 1.00 10.00 C ATOM 178 CG LEU A 12 -6.334 0.466 -3.945 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.392 1.571 -3.993 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.678 0.332 -5.323 1.00 10.00 C ATOM 0 H LEU A 12 -5.988 -0.789 -1.275 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.124 -0.927 -3.546 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -5.747 1.151 -1.980 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.660 1.651 -3.261 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.805 -0.478 -3.672 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -8.149 1.318 -4.735 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.861 1.668 -3.014 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.920 2.515 -4.264 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.436 0.079 -6.064 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.206 1.276 -5.595 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.924 -0.455 -5.292 1.00 10.00 H new ATOM 192 N HIS A 13 -3.087 0.196 -0.661 1.00 10.00 N ATOM 193 CA HIS A 13 -1.852 0.611 0.070 1.00 10.00 C ATOM 194 C HIS A 13 -0.888 -0.570 0.213 1.00 10.00 C ATOM 195 O HIS A 13 0.294 -0.432 -0.029 1.00 10.00 O ATOM 196 CB HIS A 13 -2.327 1.092 1.443 1.00 10.00 C ATOM 197 CG HIS A 13 -1.376 2.141 1.948 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.260 1.825 2.707 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.352 3.505 1.797 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.383 2.976 2.980 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.241 4.031 2.449 1.00 10.00 N ATOM 0 H HIS A 13 -3.910 0.064 -0.073 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.312 1.393 -0.464 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.335 1.500 1.371 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.371 0.256 2.141 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.085 4.083 1.254 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.293 3.039 3.558 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.037 5.011 2.509 1.00 10.00 H new ATOM 209 N LYS A 14 -1.375 -1.731 0.590 1.00 10.00 N ATOM 210 CA LYS A 14 -0.459 -2.911 0.724 1.00 10.00 C ATOM 211 C LYS A 14 0.186 -3.224 -0.637 1.00 10.00 C ATOM 212 O LYS A 14 1.263 -3.782 -0.706 1.00 10.00 O ATOM 213 CB LYS A 14 -1.331 -4.076 1.219 1.00 10.00 C ATOM 214 CG LYS A 14 -2.375 -4.446 0.165 1.00 10.00 C ATOM 215 CD LYS A 14 -1.936 -5.712 -0.573 1.00 10.00 C ATOM 216 CE LYS A 14 -3.126 -6.297 -1.341 1.00 10.00 C ATOM 217 NZ LYS A 14 -3.226 -5.481 -2.586 1.00 10.00 N ATOM 0 H LYS A 14 -2.355 -1.911 0.808 1.00 10.00 H new ATOM 0 HA LYS A 14 0.355 -2.724 1.424 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.704 -4.940 1.438 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.827 -3.798 2.149 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.343 -4.607 0.639 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.499 -3.626 -0.542 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.124 -5.480 -1.262 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.553 -6.445 0.137 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.966 -7.350 -1.572 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -4.043 -6.235 -0.754 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -4.105 -5.720 -3.088 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -3.232 -4.471 -2.339 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.411 -5.683 -3.200 1.00 10.00 H new ATOM 231 N GLN A 15 -0.454 -2.831 -1.714 1.00 10.00 N ATOM 232 CA GLN A 15 0.132 -3.060 -3.070 1.00 10.00 C ATOM 233 C GLN A 15 1.258 -2.044 -3.300 1.00 10.00 C ATOM 234 O GLN A 15 2.242 -2.324 -3.956 1.00 10.00 O ATOM 235 CB GLN A 15 -1.021 -2.826 -4.054 1.00 10.00 C ATOM 236 CG GLN A 15 -0.534 -3.044 -5.493 1.00 10.00 C ATOM 237 CD GLN A 15 -1.606 -2.558 -6.475 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.762 -2.911 -6.353 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.269 -1.761 -7.454 1.00 10.00 N ATOM 0 H GLN A 15 -1.359 -2.361 -1.710 1.00 10.00 H new ATOM 0 HA GLN A 15 0.554 -4.058 -3.189 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.843 -3.506 -3.832 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.407 -1.813 -3.941 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.398 -2.503 -5.659 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.324 -4.100 -5.661 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.299 -1.463 -7.558 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -1.976 -1.437 -8.114 1.00 10.00 H new ATOM 248 N ILE A 16 1.116 -0.873 -2.735 1.00 10.00 N ATOM 249 CA ILE A 16 2.166 0.176 -2.873 1.00 10.00 C ATOM 250 C ILE A 16 3.258 -0.052 -1.818 1.00 10.00 C ATOM 251 O ILE A 16 4.402 0.309 -2.008 1.00 10.00 O ATOM 252 CB ILE A 16 1.428 1.503 -2.632 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.628 1.875 -3.887 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.433 2.619 -2.323 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.329 3.026 -3.566 1.00 10.00 C ATOM 0 H ILE A 16 0.307 -0.597 -2.178 1.00 10.00 H new ATOM 0 HA ILE A 16 2.658 0.165 -3.846 1.00 10.00 H new ATOM 0 HB ILE A 16 0.754 1.385 -1.783 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.306 2.166 -4.689 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.067 1.011 -4.242 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.898 3.554 -2.154 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.001 2.360 -1.430 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.115 2.738 -3.165 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -0.896 3.288 -4.459 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.016 2.719 -2.778 1.00 10.00 H new ATOM 0 HD13 ILE A 16 0.243 3.892 -3.232 1.00 10.00 H new ATOM 267 N ASN A 17 2.904 -0.653 -0.708 1.00 10.00 N ATOM 268 CA ASN A 17 3.907 -0.913 0.370 1.00 10.00 C ATOM 269 C ASN A 17 4.789 -2.117 0.017 1.00 10.00 C ATOM 270 O ASN A 17 5.990 -2.069 0.183 1.00 10.00 O ATOM 271 CB ASN A 17 3.085 -1.201 1.631 1.00 10.00 C ATOM 272 CG ASN A 17 3.363 -0.121 2.679 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.662 0.868 2.745 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.364 -0.266 3.504 1.00 10.00 N ATOM 0 H ASN A 17 1.959 -0.976 -0.502 1.00 10.00 H new ATOM 0 HA ASN A 17 4.578 -0.065 0.506 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.023 -1.222 1.388 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.341 -2.183 2.029 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.557 0.451 4.203 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.954 -1.097 3.449 1.00 10.00 H new ATOM 281 N ARG A 18 4.208 -3.193 -0.466 1.00 10.00 N ATOM 282 CA ARG A 18 5.035 -4.395 -0.824 1.00 10.00 C ATOM 283 C ARG A 18 6.160 -3.999 -1.797 1.00 10.00 C ATOM 284 O ARG A 18 7.266 -4.501 -1.715 1.00 10.00 O ATOM 285 CB ARG A 18 4.061 -5.398 -1.463 1.00 10.00 C ATOM 286 CG ARG A 18 3.568 -4.881 -2.815 1.00 10.00 C ATOM 287 CD ARG A 18 2.353 -5.700 -3.258 1.00 10.00 C ATOM 288 NE ARG A 18 2.030 -5.203 -4.624 1.00 10.00 N ATOM 289 CZ ARG A 18 1.885 -6.050 -5.607 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.933 -6.462 -6.270 1.00 10.00 N ATOM 291 NH2 ARG A 18 0.693 -6.486 -5.921 1.00 10.00 N ATOM 0 H ARG A 18 3.206 -3.291 -0.627 1.00 10.00 H new ATOM 0 HA ARG A 18 5.523 -4.831 0.048 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.555 -6.361 -1.594 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.212 -5.563 -0.799 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.302 -3.827 -2.739 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.362 -4.957 -3.558 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.579 -6.766 -3.269 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.513 -5.559 -2.578 1.00 10.00 H new ATOM 0 HE ARG A 18 1.922 -4.203 -4.791 1.00 10.00 H new ATOM 0 HH11 ARG A 18 3.861 -6.122 -6.019 1.00 10.00 H new ATOM 0 HH12 ARG A 18 2.823 -7.124 -7.038 1.00 10.00 H new ATOM 0 HH21 ARG A 18 -0.122 -6.164 -5.398 1.00 10.00 H new ATOM 0 HH22 ARG A 18 0.578 -7.148 -6.689 1.00 10.00 H new ATOM 305 N GLY A 19 5.893 -3.081 -2.697 1.00 10.00 N ATOM 306 CA GLY A 19 6.949 -2.630 -3.649 1.00 10.00 C ATOM 307 C GLY A 19 7.805 -1.561 -2.963 1.00 10.00 C ATOM 308 O GLY A 19 9.016 -1.547 -3.092 1.00 10.00 O ATOM 0 H GLY A 19 4.987 -2.626 -2.810 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.569 -3.473 -3.952 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.495 -2.227 -4.554 1.00 10.00 H new ATOM 312 N LEU A 20 7.179 -0.670 -2.224 1.00 10.00 N ATOM 313 CA LEU A 20 7.943 0.403 -1.510 1.00 10.00 C ATOM 314 C LEU A 20 8.949 -0.224 -0.538 1.00 10.00 C ATOM 315 O LEU A 20 10.081 0.209 -0.441 1.00 10.00 O ATOM 316 CB LEU A 20 6.878 1.211 -0.754 1.00 10.00 C ATOM 317 CG LEU A 20 7.546 2.206 0.203 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.470 3.143 -0.581 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.467 3.031 0.909 1.00 10.00 C ATOM 0 H LEU A 20 6.169 -0.642 -2.086 1.00 10.00 H new ATOM 0 HA LEU A 20 8.517 1.031 -2.191 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.246 1.746 -1.463 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.229 0.537 -0.194 1.00 10.00 H new ATOM 0 HG LEU A 20 8.133 1.658 0.940 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.941 3.847 0.105 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.239 2.558 -1.085 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.888 3.692 -1.321 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.938 3.739 1.590 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.882 3.575 0.168 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.812 2.367 1.473 1.00 10.00 H new ATOM 331 N LYS A 21 8.541 -1.245 0.173 1.00 10.00 N ATOM 332 CA LYS A 21 9.465 -1.922 1.139 1.00 10.00 C ATOM 333 C LYS A 21 10.688 -2.465 0.398 1.00 10.00 C ATOM 334 O LYS A 21 11.814 -2.172 0.748 1.00 10.00 O ATOM 335 CB LYS A 21 8.650 -3.073 1.741 1.00 10.00 C ATOM 336 CG LYS A 21 8.069 -2.652 3.094 1.00 10.00 C ATOM 337 CD LYS A 21 7.980 -3.877 4.009 1.00 10.00 C ATOM 338 CE LYS A 21 6.828 -3.702 5.009 1.00 10.00 C ATOM 339 NZ LYS A 21 7.426 -3.017 6.194 1.00 10.00 N ATOM 0 H LYS A 21 7.603 -1.642 0.127 1.00 10.00 H new ATOM 0 HA LYS A 21 9.829 -1.240 1.907 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.845 -3.354 1.062 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.283 -3.952 1.865 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.697 -1.887 3.551 1.00 10.00 H new ATOM 0 HG3 LYS A 21 7.081 -2.213 2.958 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.822 -4.776 3.413 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.920 -4.011 4.544 1.00 10.00 H new ATOM 0 HE2 LYS A 21 6.022 -3.108 4.578 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.401 -4.665 5.287 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.692 -2.867 6.915 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.185 -3.608 6.590 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.818 -2.099 5.903 1.00 10.00 H new ATOM 353 N LYS A 22 10.466 -3.250 -0.625 1.00 10.00 N ATOM 354 CA LYS A 22 11.602 -3.825 -1.416 1.00 10.00 C ATOM 355 C LYS A 22 12.577 -2.721 -1.844 1.00 10.00 C ATOM 356 O LYS A 22 13.777 -2.919 -1.865 1.00 10.00 O ATOM 357 CB LYS A 22 10.947 -4.471 -2.642 1.00 10.00 C ATOM 358 CG LYS A 22 12.004 -5.216 -3.465 1.00 10.00 C ATOM 359 CD LYS A 22 12.227 -4.486 -4.794 1.00 10.00 C ATOM 360 CE LYS A 22 13.576 -4.906 -5.391 1.00 10.00 C ATOM 361 NZ LYS A 22 13.242 -5.598 -6.671 1.00 10.00 N ATOM 0 H LYS A 22 9.538 -3.521 -0.951 1.00 10.00 H new ATOM 0 HA LYS A 22 12.181 -4.543 -0.835 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.166 -5.162 -2.326 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.468 -3.707 -3.255 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.939 -5.273 -2.908 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.680 -6.240 -3.651 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.421 -4.721 -5.489 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.208 -3.408 -4.636 1.00 10.00 H new ATOM 0 HE2 LYS A 22 14.215 -4.041 -5.567 1.00 10.00 H new ATOM 0 HE3 LYS A 22 14.116 -5.569 -4.715 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 14.118 -5.913 -7.134 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.639 -6.422 -6.473 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.735 -4.942 -7.299 1.00 10.00 H new ATOM 375 N ILE A 23 12.067 -1.562 -2.175 1.00 10.00 N ATOM 376 CA ILE A 23 12.959 -0.434 -2.592 1.00 10.00 C ATOM 377 C ILE A 23 13.764 0.064 -1.385 1.00 10.00 C ATOM 378 O ILE A 23 14.958 0.274 -1.471 1.00 10.00 O ATOM 379 CB ILE A 23 12.019 0.660 -3.115 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.376 0.197 -4.428 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.810 1.949 -3.365 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.116 1.021 -4.700 1.00 10.00 C ATOM 0 H ILE A 23 11.070 -1.346 -2.175 1.00 10.00 H new ATOM 0 HA ILE A 23 13.678 -0.733 -3.354 1.00 10.00 H new ATOM 0 HB ILE A 23 11.243 0.850 -2.373 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.082 0.311 -5.251 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.125 -0.862 -4.368 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.138 2.722 -3.736 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.267 2.282 -2.433 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.589 1.760 -4.104 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.660 0.691 -5.633 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.408 0.884 -3.882 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.381 2.075 -4.778 1.00 10.00 H new ATOM 394 N VAL A 24 13.118 0.236 -0.262 1.00 10.00 N ATOM 395 CA VAL A 24 13.840 0.706 0.963 1.00 10.00 C ATOM 396 C VAL A 24 14.804 -0.385 1.451 1.00 10.00 C ATOM 397 O VAL A 24 15.869 -0.100 1.961 1.00 10.00 O ATOM 398 CB VAL A 24 12.748 0.978 2.007 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.393 1.312 3.356 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.888 2.164 1.554 1.00 10.00 C ATOM 0 H VAL A 24 12.119 0.072 -0.137 1.00 10.00 H new ATOM 0 HA VAL A 24 14.436 1.599 0.773 1.00 10.00 H new ATOM 0 HB VAL A 24 12.125 0.090 2.111 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.614 1.504 4.094 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.005 0.472 3.685 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.019 2.198 3.250 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.113 2.356 2.296 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.516 3.049 1.447 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.423 1.931 0.596 1.00 10.00 H new ATOM 410 N LEU A 25 14.434 -1.628 1.284 1.00 10.00 N ATOM 411 CA LEU A 25 15.322 -2.752 1.721 1.00 10.00 C ATOM 412 C LEU A 25 16.526 -2.862 0.780 1.00 10.00 C ATOM 413 O LEU A 25 17.629 -3.152 1.201 1.00 10.00 O ATOM 414 CB LEU A 25 14.458 -4.015 1.621 1.00 10.00 C ATOM 415 CG LEU A 25 13.309 -3.933 2.627 1.00 10.00 C ATOM 416 CD1 LEU A 25 12.212 -4.924 2.233 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.826 -4.275 4.026 1.00 10.00 C ATOM 0 H LEU A 25 13.551 -1.917 0.862 1.00 10.00 H new ATOM 0 HA LEU A 25 15.707 -2.602 2.730 1.00 10.00 H new ATOM 0 HB2 LEU A 25 14.063 -4.118 0.610 1.00 10.00 H new ATOM 0 HB3 LEU A 25 15.065 -4.899 1.818 1.00 10.00 H new ATOM 0 HG LEU A 25 12.902 -2.922 2.628 1.00 10.00 H new ATOM 0 HD11 LEU A 25 11.394 -4.865 2.950 1.00 10.00 H new ATOM 0 HD12 LEU A 25 11.841 -4.679 1.238 1.00 10.00 H new ATOM 0 HD13 LEU A 25 12.619 -5.935 2.230 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.006 -4.216 4.741 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.235 -5.285 4.026 1.00 10.00 H new ATOM 0 HD23 LEU A 25 14.606 -3.568 4.309 1.00 10.00 H new ATOM 429 N GLY A 26 16.314 -2.632 -0.492 1.00 10.00 N ATOM 430 CA GLY A 26 17.433 -2.719 -1.478 1.00 10.00 C ATOM 431 C GLY A 26 18.320 -1.467 -1.393 1.00 10.00 C ATOM 432 O GLY A 26 19.513 -1.534 -1.622 1.00 10.00 O ATOM 0 H GLY A 26 15.408 -2.386 -0.891 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.030 -3.610 -1.282 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.031 -2.820 -2.486 1.00 10.00 H new ATOM 436 N TRP A 27 17.752 -0.330 -1.072 1.00 10.00 N ATOM 437 CA TRP A 27 18.571 0.921 -0.981 1.00 10.00 C ATOM 438 C TRP A 27 18.959 1.209 0.476 1.00 10.00 C ATOM 439 O TRP A 27 18.510 0.543 1.389 1.00 10.00 O ATOM 440 CB TRP A 27 17.667 2.031 -1.527 1.00 10.00 C ATOM 441 CG TRP A 27 18.476 2.958 -2.377 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.909 2.684 -3.629 1.00 10.00 C ATOM 443 CD2 TRP A 27 18.957 4.298 -2.061 1.00 10.00 C ATOM 444 NE1 TRP A 27 19.626 3.768 -4.102 1.00 10.00 N ATOM 445 CE2 TRP A 27 19.683 4.788 -3.173 1.00 10.00 C ATOM 446 CE3 TRP A 27 18.835 5.127 -0.931 1.00 10.00 C ATOM 447 CZ2 TRP A 27 20.266 6.055 -3.162 1.00 10.00 C ATOM 448 CZ3 TRP A 27 19.422 6.402 -0.917 1.00 10.00 C ATOM 449 CH2 TRP A 27 20.136 6.865 -2.032 1.00 10.00 C ATOM 0 H TRP A 27 16.759 -0.213 -0.869 1.00 10.00 H new ATOM 0 HA TRP A 27 19.502 0.840 -1.542 1.00 10.00 H new ATOM 0 HB2 TRP A 27 16.855 1.599 -2.112 1.00 10.00 H new ATOM 0 HB3 TRP A 27 17.210 2.580 -0.704 1.00 10.00 H new ATOM 0 HD1 TRP A 27 18.725 1.768 -4.171 1.00 10.00 H new ATOM 0 HE1 TRP A 27 20.060 3.809 -5.024 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.286 4.780 -0.068 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 20.815 6.408 -4.023 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 19.323 7.029 -0.044 1.00 10.00 H new ATOM 0 HH2 TRP A 27 20.585 7.847 -2.017 1.00 10.00 H new ATOM 460 N ALA A 28 19.797 2.204 0.689 1.00 10.00 N ATOM 461 CA ALA A 28 20.242 2.569 2.075 1.00 10.00 C ATOM 462 C ALA A 28 20.971 1.388 2.743 1.00 10.00 C ATOM 463 O ALA A 28 22.145 1.211 2.457 1.00 10.00 O ATOM 464 CB ALA A 28 18.960 2.945 2.832 1.00 10.00 C ATOM 465 OXT ALA A 28 20.351 0.682 3.526 1.00 10.00 O ATOM 0 H ALA A 28 20.195 2.784 -0.050 1.00 10.00 H new ATOM 0 HA ALA A 28 20.953 3.395 2.072 1.00 10.00 H new ATOM 0 HB1 ALA A 28 19.210 3.224 3.856 1.00 10.00 H new ATOM 0 HB2 ALA A 28 18.477 3.786 2.335 1.00 10.00 H new ATOM 0 HB3 ALA A 28 18.281 2.092 2.844 1.00 10.00 H new TER 471 ALA A 28