USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD Set 1.1: A 16 MET CE :methyl 162:sc= -0.0463 (180deg=-0.467) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-2.6) USER MOD Single : A 1 GLY N :NH3+ 161:sc= -0.338 (180deg=-0.41) USER MOD Single : A 2 SER OG : rot 36:sc= 0.236 USER MOD Single : A 11 ASN : amide:sc=-0.000514 K(o=-0.00051,f=-0.84) USER MOD Single : A 13 ASN : amide:sc=-0.00328 X(o=-0.0033,f=-0.49) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.214 -0.176 -0.007 1.00 21.15 N ATOM 2 CA GLY A 1 0.913 -1.544 -0.387 1.00 53.31 C ATOM 3 C GLY A 1 2.140 -2.298 -0.860 1.00 55.33 C ATOM 4 O GLY A 1 2.223 -2.694 -2.023 1.00 2.42 O ATOM 0 H2 GLY A 1 0.338 0.384 -0.003 1.00 21.15 H new ATOM 0 HA2 GLY A 1 0.475 -2.066 0.464 1.00 53.31 H new ATOM 0 HA3 GLY A 1 0.164 -1.541 -1.179 1.00 53.31 H new ATOM 8 N SER A 2 3.095 -2.496 0.042 1.00 2.31 N ATOM 9 CA SER A 2 4.326 -3.202 -0.291 1.00 24.51 C ATOM 10 C SER A 2 4.968 -3.795 0.960 1.00 33.50 C ATOM 11 O SER A 2 4.784 -4.974 1.266 1.00 12.33 O ATOM 12 CB SER A 2 5.310 -2.258 -0.983 1.00 45.42 C ATOM 13 OG SER A 2 5.195 -2.345 -2.393 1.00 1.31 O ATOM 0 H SER A 2 3.040 -2.177 1.009 1.00 2.31 H new ATOM 0 HA SER A 2 4.075 -4.016 -0.971 1.00 24.51 H new ATOM 0 HB2 SER A 2 5.122 -1.233 -0.662 1.00 45.42 H new ATOM 0 HB3 SER A 2 6.328 -2.505 -0.682 1.00 45.42 H new ATOM 0 HG SER A 2 4.257 -2.492 -2.636 1.00 1.31 H new ATOM 19 N ASP A 3 5.721 -2.970 1.679 1.00 70.43 N ATOM 20 CA ASP A 3 6.390 -3.411 2.897 1.00 34.24 C ATOM 21 C ASP A 3 7.316 -2.324 3.433 1.00 41.13 C ATOM 22 O ASP A 3 8.469 -2.588 3.771 1.00 42.43 O ATOM 23 CB ASP A 3 7.184 -4.691 2.634 1.00 21.41 C ATOM 24 CG ASP A 3 7.866 -4.681 1.280 1.00 21.41 C ATOM 25 OD1 ASP A 3 7.886 -5.740 0.618 1.00 40.05 O ATOM 26 OD2 ASP A 3 8.379 -3.615 0.883 1.00 42.33 O ATOM 0 H ASP A 3 5.883 -1.992 1.439 1.00 70.43 H new ATOM 0 HA ASP A 3 5.626 -3.615 3.648 1.00 34.24 H new ATOM 0 HB2 ASP A 3 7.934 -4.817 3.415 1.00 21.41 H new ATOM 0 HB3 ASP A 3 6.515 -5.549 2.694 1.00 21.41 H new ATOM 31 N GLY A 4 6.803 -1.099 3.506 1.00 70.31 N ATOM 32 CA GLY A 4 7.598 0.010 4.000 1.00 61.25 C ATOM 33 C GLY A 4 7.564 0.120 5.511 1.00 63.01 C ATOM 34 O GLY A 4 6.919 -0.672 6.198 1.00 22.12 O ATOM 0 H GLY A 4 5.851 -0.855 3.232 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.630 -0.112 3.671 1.00 61.25 H new ATOM 0 HA3 GLY A 4 7.232 0.939 3.563 1.00 61.25 H new ATOM 38 N PRO A 5 8.274 1.122 6.051 1.00 32.21 N ATOM 39 CA PRO A 5 8.339 1.356 7.497 1.00 63.22 C ATOM 40 C PRO A 5 7.015 1.857 8.063 1.00 4.24 C ATOM 41 O PRO A 5 6.755 1.733 9.261 1.00 63.24 O ATOM 42 CB PRO A 5 9.421 2.430 7.634 1.00 52.44 C ATOM 43 CG PRO A 5 9.417 3.140 6.324 1.00 45.12 C ATOM 44 CD PRO A 5 9.066 2.104 5.292 1.00 24.22 C ATOM 0 HA PRO A 5 8.555 0.441 8.049 1.00 63.22 H new ATOM 0 HB2 PRO A 5 9.200 3.112 8.455 1.00 52.44 H new ATOM 0 HB3 PRO A 5 10.395 1.987 7.841 1.00 52.44 H new ATOM 0 HG2 PRO A 5 8.691 3.953 6.323 1.00 45.12 H new ATOM 0 HG3 PRO A 5 10.391 3.582 6.117 1.00 45.12 H new ATOM 0 HD2 PRO A 5 8.493 2.533 4.470 1.00 24.22 H new ATOM 0 HD3 PRO A 5 9.957 1.652 4.857 1.00 24.22 H new ATOM 52 N ILE A 6 6.183 2.423 7.197 1.00 53.35 N ATOM 53 CA ILE A 6 4.885 2.942 7.611 1.00 21.35 C ATOM 54 C ILE A 6 3.748 2.176 6.943 1.00 1.32 C ATOM 55 O ILE A 6 3.913 1.625 5.854 1.00 1.53 O ATOM 56 CB ILE A 6 4.745 4.439 7.280 1.00 1.33 C ATOM 57 CG1 ILE A 6 5.239 4.718 5.859 1.00 3.03 C ATOM 58 CG2 ILE A 6 5.515 5.279 8.289 1.00 73.02 C ATOM 59 CD1 ILE A 6 5.261 6.188 5.504 1.00 15.35 C ATOM 0 H ILE A 6 6.384 2.534 6.203 1.00 53.35 H new ATOM 0 HA ILE A 6 4.823 2.810 8.691 1.00 21.35 H new ATOM 0 HB ILE A 6 3.691 4.712 7.338 1.00 1.33 H new ATOM 0 HG12 ILE A 6 6.244 4.310 5.746 1.00 3.03 H new ATOM 0 HG13 ILE A 6 4.599 4.191 5.151 1.00 3.03 H new ATOM 0 HG21 ILE A 6 5.406 6.335 8.042 1.00 73.02 H new ATOM 0 HG22 ILE A 6 5.121 5.098 9.289 1.00 73.02 H new ATOM 0 HG23 ILE A 6 6.570 5.006 8.260 1.00 73.02 H new ATOM 0 HD11 ILE A 6 5.622 6.310 4.483 1.00 15.35 H new ATOM 0 HD12 ILE A 6 4.254 6.597 5.585 1.00 15.35 H new ATOM 0 HD13 ILE A 6 5.923 6.718 6.189 1.00 15.35 H new ATOM 71 N ILE A 7 2.594 2.148 7.602 1.00 63.35 N ATOM 72 CA ILE A 7 1.429 1.452 7.070 1.00 51.54 C ATOM 73 C ILE A 7 0.608 2.367 6.167 1.00 72.01 C ATOM 74 O ILE A 7 0.466 3.559 6.439 1.00 33.51 O ATOM 75 CB ILE A 7 0.527 0.920 8.199 1.00 50.12 C ATOM 76 CG1 ILE A 7 1.295 -0.080 9.066 1.00 73.03 C ATOM 77 CG2 ILE A 7 -0.724 0.276 7.619 1.00 45.21 C ATOM 78 CD1 ILE A 7 0.727 -0.232 10.460 1.00 44.43 C ATOM 0 H ILE A 7 2.441 2.599 8.504 1.00 63.35 H new ATOM 0 HA ILE A 7 1.803 0.610 6.488 1.00 51.54 H new ATOM 0 HB ILE A 7 0.223 1.758 8.826 1.00 50.12 H new ATOM 0 HG12 ILE A 7 1.293 -1.052 8.573 1.00 73.03 H new ATOM 0 HG13 ILE A 7 2.335 0.238 9.139 1.00 73.03 H new ATOM 0 HG21 ILE A 7 -1.351 -0.095 8.429 1.00 45.21 H new ATOM 0 HG22 ILE A 7 -1.278 1.015 7.040 1.00 45.21 H new ATOM 0 HG23 ILE A 7 -0.439 -0.553 6.972 1.00 45.21 H new ATOM 0 HD11 ILE A 7 1.321 -0.956 11.018 1.00 44.43 H new ATOM 0 HD12 ILE A 7 0.754 0.730 10.971 1.00 44.43 H new ATOM 0 HD13 ILE A 7 -0.304 -0.580 10.397 1.00 44.43 H new ATOM 90 N GLU A 8 0.068 1.800 5.092 1.00 22.35 N ATOM 91 CA GLU A 8 -0.740 2.565 4.150 1.00 20.32 C ATOM 92 C GLU A 8 -2.122 2.854 4.728 1.00 33.44 C ATOM 93 O GLU A 8 -2.993 1.983 4.749 1.00 51.40 O ATOM 94 CB GLU A 8 -0.876 1.807 2.828 1.00 33.41 C ATOM 95 CG GLU A 8 0.396 1.798 1.997 1.00 31.04 C ATOM 96 CD GLU A 8 0.196 1.171 0.631 1.00 3.12 C ATOM 97 OE1 GLU A 8 -0.857 0.535 0.419 1.00 33.34 O ATOM 98 OE2 GLU A 8 1.093 1.316 -0.226 1.00 11.34 O ATOM 0 H GLU A 8 0.176 0.814 4.852 1.00 22.35 H new ATOM 0 HA GLU A 8 -0.237 3.514 3.966 1.00 20.32 H new ATOM 0 HB2 GLU A 8 -1.170 0.779 3.037 1.00 33.41 H new ATOM 0 HB3 GLU A 8 -1.679 2.255 2.243 1.00 33.41 H new ATOM 0 HG2 GLU A 8 0.753 2.821 1.874 1.00 31.04 H new ATOM 0 HG3 GLU A 8 1.172 1.252 2.533 1.00 31.04 H new ATOM 105 N PHE A 9 -2.316 4.082 5.198 1.00 70.42 N ATOM 106 CA PHE A 9 -3.591 4.486 5.778 1.00 33.01 C ATOM 107 C PHE A 9 -4.323 5.459 4.858 1.00 33.23 C ATOM 108 O PHE A 9 -4.970 6.399 5.319 1.00 13.45 O ATOM 109 CB PHE A 9 -3.371 5.130 7.149 1.00 61.15 C ATOM 110 CG PHE A 9 -2.238 6.116 7.172 1.00 12.03 C ATOM 111 CD1 PHE A 9 -0.992 5.749 7.654 1.00 32.41 C ATOM 112 CD2 PHE A 9 -2.420 7.411 6.713 1.00 23.33 C ATOM 113 CE1 PHE A 9 0.052 6.654 7.677 1.00 24.51 C ATOM 114 CE2 PHE A 9 -1.379 8.320 6.733 1.00 21.33 C ATOM 115 CZ PHE A 9 -0.142 7.941 7.217 1.00 43.10 C ATOM 0 H PHE A 9 -1.606 4.814 5.188 1.00 70.42 H new ATOM 0 HA PHE A 9 -4.206 3.594 5.898 1.00 33.01 H new ATOM 0 HB2 PHE A 9 -4.287 5.634 7.456 1.00 61.15 H new ATOM 0 HB3 PHE A 9 -3.176 4.347 7.882 1.00 61.15 H new ATOM 0 HD1 PHE A 9 -0.835 4.744 8.016 1.00 32.41 H new ATOM 0 HD2 PHE A 9 -3.386 7.713 6.336 1.00 23.33 H new ATOM 0 HE1 PHE A 9 1.019 6.355 8.054 1.00 24.51 H new ATOM 0 HE2 PHE A 9 -1.533 9.326 6.371 1.00 21.33 H new ATOM 0 HZ PHE A 9 0.672 8.650 7.236 1.00 43.10 H new ATOM 125 N PHE A 10 -4.216 5.226 3.554 1.00 25.35 N ATOM 126 CA PHE A 10 -4.865 6.082 2.569 1.00 73.54 C ATOM 127 C PHE A 10 -5.799 5.270 1.675 1.00 43.11 C ATOM 128 O PHE A 10 -6.018 5.614 0.514 1.00 14.14 O ATOM 129 CB PHE A 10 -3.817 6.798 1.714 1.00 34.30 C ATOM 130 CG PHE A 10 -2.744 5.886 1.193 1.00 61.43 C ATOM 131 CD1 PHE A 10 -2.990 5.048 0.117 1.00 50.34 C ATOM 132 CD2 PHE A 10 -1.489 5.865 1.779 1.00 2.34 C ATOM 133 CE1 PHE A 10 -2.004 4.208 -0.366 1.00 12.02 C ATOM 134 CE2 PHE A 10 -0.499 5.028 1.301 1.00 31.51 C ATOM 135 CZ PHE A 10 -0.757 4.197 0.228 1.00 14.00 C ATOM 0 H PHE A 10 -3.686 4.451 3.155 1.00 25.35 H new ATOM 0 HA PHE A 10 -5.457 6.825 3.104 1.00 73.54 H new ATOM 0 HB2 PHE A 10 -4.314 7.279 0.872 1.00 34.30 H new ATOM 0 HB3 PHE A 10 -3.355 7.588 2.306 1.00 34.30 H new ATOM 0 HD1 PHE A 10 -3.964 5.051 -0.350 1.00 50.34 H new ATOM 0 HD2 PHE A 10 -1.282 6.511 2.620 1.00 2.34 H new ATOM 0 HE1 PHE A 10 -2.208 3.561 -1.207 1.00 12.02 H new ATOM 0 HE2 PHE A 10 0.476 5.023 1.766 1.00 31.51 H new ATOM 0 HZ PHE A 10 0.015 3.540 -0.146 1.00 14.00 H new ATOM 145 N ASN A 11 -6.344 4.190 2.225 1.00 14.31 N ATOM 146 CA ASN A 11 -7.253 3.328 1.478 1.00 13.32 C ATOM 147 C ASN A 11 -6.638 2.914 0.145 1.00 40.41 C ATOM 148 O ASN A 11 -7.117 3.281 -0.929 1.00 4.25 O ATOM 149 CB ASN A 11 -8.585 4.042 1.238 1.00 10.43 C ATOM 150 CG ASN A 11 -9.536 3.902 2.411 1.00 3.35 C ATOM 151 OD1 ASN A 11 -9.126 3.551 3.518 1.00 73.40 O ATOM 152 ND2 ASN A 11 -10.813 4.177 2.174 1.00 41.41 N ATOM 0 H ASN A 11 -6.172 3.891 3.185 1.00 14.31 H new ATOM 0 HA ASN A 11 -7.431 2.430 2.070 1.00 13.32 H new ATOM 0 HB2 ASN A 11 -8.398 5.099 1.049 1.00 10.43 H new ATOM 0 HB3 ASN A 11 -9.055 3.636 0.342 1.00 10.43 H new ATOM 0 HD21 ASN A 11 -11.499 4.101 2.925 1.00 41.41 H new ATOM 0 HD22 ASN A 11 -11.108 4.464 1.241 1.00 41.41 H new ATOM 159 N PRO A 12 -5.551 2.131 0.212 1.00 12.25 N ATOM 160 CA PRO A 12 -4.847 1.649 -0.980 1.00 14.23 C ATOM 161 C PRO A 12 -5.661 0.620 -1.757 1.00 12.12 C ATOM 162 O PRO A 12 -6.840 0.409 -1.478 1.00 35.32 O ATOM 163 CB PRO A 12 -3.580 1.008 -0.408 1.00 51.25 C ATOM 164 CG PRO A 12 -3.946 0.619 0.982 1.00 33.21 C ATOM 165 CD PRO A 12 -4.926 1.655 1.458 1.00 51.50 C ATOM 0 HA PRO A 12 -4.651 2.452 -1.691 1.00 14.23 H new ATOM 0 HB2 PRO A 12 -3.276 0.141 -0.994 1.00 51.25 H new ATOM 0 HB3 PRO A 12 -2.744 1.708 -0.416 1.00 51.25 H new ATOM 0 HG2 PRO A 12 -4.389 -0.377 1.005 1.00 33.21 H new ATOM 0 HG3 PRO A 12 -3.066 0.591 1.624 1.00 33.21 H new ATOM 0 HD2 PRO A 12 -5.662 1.229 2.140 1.00 51.50 H new ATOM 0 HD3 PRO A 12 -4.428 2.464 1.992 1.00 51.50 H new ATOM 173 N ASN A 13 -5.023 -0.018 -2.733 1.00 1.33 N ATOM 174 CA ASN A 13 -5.689 -1.025 -3.550 1.00 64.34 C ATOM 175 C ASN A 13 -5.733 -2.369 -2.829 1.00 44.10 C ATOM 176 O ASN A 13 -6.590 -3.206 -3.106 1.00 72.42 O ATOM 177 CB ASN A 13 -4.971 -1.178 -4.893 1.00 40.10 C ATOM 178 CG ASN A 13 -5.534 -0.256 -5.958 1.00 32.53 C ATOM 179 OD1 ASN A 13 -6.060 0.814 -5.653 1.00 4.31 O ATOM 180 ND2 ASN A 13 -5.427 -0.670 -7.215 1.00 20.10 N ATOM 0 H ASN A 13 -4.046 0.145 -2.977 1.00 1.33 H new ATOM 0 HA ASN A 13 -6.712 -0.694 -3.727 1.00 64.34 H new ATOM 0 HB2 ASN A 13 -3.909 -0.970 -4.760 1.00 40.10 H new ATOM 0 HB3 ASN A 13 -5.053 -2.211 -5.230 1.00 40.10 H new ATOM 0 HD21 ASN A 13 -5.789 -0.093 -7.974 1.00 20.10 H new ATOM 0 HD22 ASN A 13 -4.983 -1.565 -7.421 1.00 20.10 H new ATOM 187 N GLY A 14 -4.801 -2.567 -1.901 1.00 34.12 N ATOM 188 CA GLY A 14 -4.752 -3.810 -1.153 1.00 62.14 C ATOM 189 C GLY A 14 -4.718 -3.585 0.345 1.00 0.32 C ATOM 190 O GLY A 14 -5.717 -3.185 0.943 1.00 52.31 O ATOM 0 H GLY A 14 -4.080 -1.889 -1.654 1.00 34.12 H new ATOM 0 HA2 GLY A 14 -5.621 -4.417 -1.406 1.00 62.14 H new ATOM 0 HA3 GLY A 14 -3.870 -4.376 -1.452 1.00 62.14 H new ATOM 194 N VAL A 15 -3.566 -3.843 0.955 1.00 24.32 N ATOM 195 CA VAL A 15 -3.406 -3.667 2.394 1.00 44.24 C ATOM 196 C VAL A 15 -1.997 -4.042 2.840 1.00 41.21 C ATOM 197 O VAL A 15 -1.734 -5.188 3.202 1.00 34.24 O ATOM 198 CB VAL A 15 -4.424 -4.514 3.180 1.00 41.23 C ATOM 199 CG1 VAL A 15 -4.433 -5.947 2.670 1.00 53.10 C ATOM 200 CG2 VAL A 15 -4.115 -4.471 4.669 1.00 54.23 C ATOM 0 H VAL A 15 -2.729 -4.175 0.475 1.00 24.32 H new ATOM 0 HA VAL A 15 -3.582 -2.612 2.605 1.00 44.24 H new ATOM 0 HB VAL A 15 -5.417 -4.093 3.026 1.00 41.23 H new ATOM 0 HG11 VAL A 15 -5.158 -6.531 3.237 1.00 53.10 H new ATOM 0 HG12 VAL A 15 -4.706 -5.956 1.615 1.00 53.10 H new ATOM 0 HG13 VAL A 15 -3.441 -6.383 2.792 1.00 53.10 H new ATOM 0 HG21 VAL A 15 -4.844 -5.075 5.209 1.00 54.23 H new ATOM 0 HG22 VAL A 15 -3.115 -4.867 4.845 1.00 54.23 H new ATOM 0 HG23 VAL A 15 -4.165 -3.441 5.021 1.00 54.23 H new ATOM 210 N MET A 16 -1.094 -3.067 2.811 1.00 21.13 N ATOM 211 CA MET A 16 0.289 -3.295 3.215 1.00 12.20 C ATOM 212 C MET A 16 0.974 -1.980 3.572 1.00 5.21 C ATOM 213 O MET A 16 0.349 -0.919 3.559 1.00 4.23 O ATOM 214 CB MET A 16 1.060 -3.998 2.096 1.00 31.24 C ATOM 215 CG MET A 16 1.312 -5.473 2.366 1.00 14.21 C ATOM 216 SD MET A 16 2.681 -5.746 3.506 1.00 22.45 S ATOM 217 CE MET A 16 1.798 -6.245 4.983 1.00 41.41 C ATOM 0 H MET A 16 -1.295 -2.113 2.512 1.00 21.13 H new ATOM 0 HA MET A 16 0.283 -3.933 4.099 1.00 12.20 H new ATOM 0 HB2 MET A 16 0.504 -3.897 1.164 1.00 31.24 H new ATOM 0 HB3 MET A 16 2.016 -3.495 1.953 1.00 31.24 H new ATOM 0 HG2 MET A 16 0.408 -5.923 2.776 1.00 14.21 H new ATOM 0 HG3 MET A 16 1.522 -5.980 1.424 1.00 14.21 H new ATOM 0 HE1 MET A 16 2.484 -6.748 5.665 1.00 41.41 H new ATOM 0 HE2 MET A 16 1.381 -5.365 5.472 1.00 41.41 H new ATOM 0 HE3 MET A 16 0.991 -6.926 4.712 1.00 41.41 H new ATOM 227 N HIS A 17 2.263 -2.057 3.891 1.00 53.32 N ATOM 228 CA HIS A 17 3.033 -0.872 4.251 1.00 1.33 C ATOM 229 C HIS A 17 3.514 -0.136 3.004 1.00 22.40 C ATOM 230 O HIS A 17 3.168 -0.505 1.882 1.00 73.15 O ATOM 231 CB HIS A 17 4.229 -1.260 5.122 1.00 74.14 C ATOM 232 CG HIS A 17 3.842 -1.818 6.457 1.00 54.43 C ATOM 233 ND1 HIS A 17 3.200 -3.029 6.609 1.00 3.33 N ATOM 234 CD2 HIS A 17 4.010 -1.323 7.705 1.00 4.13 C ATOM 235 CE1 HIS A 17 2.990 -3.254 7.894 1.00 72.11 C ATOM 236 NE2 HIS A 17 3.472 -2.234 8.580 1.00 25.25 N ATOM 0 H HIS A 17 2.795 -2.927 3.907 1.00 53.32 H new ATOM 0 HA HIS A 17 2.383 -0.205 4.816 1.00 1.33 H new ATOM 0 HB2 HIS A 17 4.831 -1.997 4.590 1.00 74.14 H new ATOM 0 HB3 HIS A 17 4.858 -0.383 5.273 1.00 74.14 H new ATOM 0 HD2 HIS A 17 4.480 -0.386 7.965 1.00 4.13 H new ATOM 0 HE1 HIS A 17 2.506 -4.124 8.312 1.00 72.11 H new ATOM 0 HE2 HIS A 17 3.448 -2.138 9.595 1.00 25.25 H new ATOM 244 N TYR A 18 4.313 0.905 3.209 1.00 61.15 N ATOM 245 CA TYR A 18 4.839 1.694 2.101 1.00 70.01 C ATOM 246 C TYR A 18 5.852 2.721 2.597 1.00 65.05 C ATOM 247 O TYR A 18 6.056 2.879 3.800 1.00 71.15 O ATOM 248 CB TYR A 18 3.700 2.400 1.364 1.00 74.10 C ATOM 249 CG TYR A 18 3.215 3.653 2.057 1.00 0.30 C ATOM 250 CD1 TYR A 18 3.290 4.891 1.429 1.00 32.33 C ATOM 251 CD2 TYR A 18 2.683 3.601 3.340 1.00 65.44 C ATOM 252 CE1 TYR A 18 2.849 6.039 2.059 1.00 71.22 C ATOM 253 CE2 TYR A 18 2.239 4.743 3.976 1.00 11.11 C ATOM 254 CZ TYR A 18 2.324 5.960 3.332 1.00 71.22 C ATOM 255 OH TYR A 18 1.883 7.100 3.963 1.00 44.40 O ATOM 0 H TYR A 18 4.611 1.222 4.132 1.00 61.15 H new ATOM 0 HA TYR A 18 5.343 1.016 1.412 1.00 70.01 H new ATOM 0 HB2 TYR A 18 4.033 2.657 0.359 1.00 74.10 H new ATOM 0 HB3 TYR A 18 2.865 1.708 1.256 1.00 74.10 H new ATOM 0 HD1 TYR A 18 3.700 4.957 0.432 1.00 32.33 H new ATOM 0 HD2 TYR A 18 2.616 2.650 3.848 1.00 65.44 H new ATOM 0 HE1 TYR A 18 2.915 6.993 1.557 1.00 71.22 H new ATOM 0 HE2 TYR A 18 1.827 4.684 4.973 1.00 11.11 H new ATOM 0 HH TYR A 18 1.542 6.870 4.852 1.00 44.40 H new ATOM 265 N GLY A 19 6.486 3.418 1.658 1.00 11.42 N ATOM 266 CA GLY A 19 7.470 4.422 2.018 1.00 44.23 C ATOM 267 C GLY A 19 8.893 3.929 1.841 1.00 33.32 C ATOM 268 O GLY A 19 9.362 3.757 0.716 1.00 2.43 O ATOM 0 H GLY A 19 6.336 3.305 0.655 1.00 11.42 H new ATOM 0 HA2 GLY A 19 7.318 5.311 1.406 1.00 44.23 H new ATOM 0 HA3 GLY A 19 7.318 4.719 3.056 1.00 44.23 H new TER 272 GLY A 19