USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 27 HIS : no HD1:sc=-0.00197 X(o=-0.0061,f=-0.18) USER MOD Set 1.2: A 31 ASN : amide:sc=-0.00411 K(o=-0.0061,f=-1.1) USER MOD Set 2.1: A 2 TYR OH : rot 180:sc= -0.0588 USER MOD Set 2.2: A 5 ASN : amide:sc= -0.055 X(o=-0.11,f=0.26) USER MOD Single : A 1 LYS N :NH3+ -167:sc= -0.0776 (180deg=-0.548) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= 0.281 K(o=0.28,f=-1.4) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.00317 USER MOD Single : A 17 ASN : amide:sc= -7.79! C(o=-7.8!,f=-7.9!) USER MOD Single : A 23 SER OG : rot 79:sc= 1.17 USER MOD Single : A 34 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.121 -11.545 -5.088 1.00 64.41 N ATOM 2 CA LYS A 1 -0.365 -11.707 -3.660 1.00 11.32 C ATOM 3 C LYS A 1 0.771 -11.101 -2.842 1.00 15.45 C ATOM 4 O LYS A 1 0.571 -10.680 -1.702 1.00 3.52 O ATOM 5 CB LYS A 1 -0.524 -13.189 -3.313 1.00 5.34 C ATOM 6 CG LYS A 1 -1.615 -13.886 -4.106 1.00 62.02 C ATOM 7 CD LYS A 1 -2.963 -13.213 -3.911 1.00 40.33 C ATOM 8 CE LYS A 1 -4.070 -13.961 -4.638 1.00 41.22 C ATOM 9 NZ LYS A 1 -5.346 -13.194 -4.644 1.00 53.25 N ATOM 0 H1 LYS A 1 -0.991 -11.760 -5.615 1.00 64.41 H new ATOM 0 H2 LYS A 1 0.169 -10.565 -5.282 1.00 64.41 H new ATOM 0 H3 LYS A 1 0.634 -12.195 -5.387 1.00 64.41 H new ATOM 0 HA LYS A 1 -1.288 -11.182 -3.413 1.00 11.32 H new ATOM 0 HB2 LYS A 1 0.423 -13.698 -3.489 1.00 5.34 H new ATOM 0 HB3 LYS A 1 -0.743 -13.283 -2.249 1.00 5.34 H new ATOM 0 HG2 LYS A 1 -1.355 -13.882 -5.165 1.00 62.02 H new ATOM 0 HG3 LYS A 1 -1.680 -14.929 -3.797 1.00 62.02 H new ATOM 0 HD2 LYS A 1 -3.195 -13.162 -2.847 1.00 40.33 H new ATOM 0 HD3 LYS A 1 -2.915 -12.187 -4.276 1.00 40.33 H new ATOM 0 HE2 LYS A 1 -3.761 -14.160 -5.664 1.00 41.22 H new ATOM 0 HE3 LYS A 1 -4.230 -14.928 -4.160 1.00 41.22 H new ATOM 0 HZ1 LYS A 1 -6.075 -13.737 -5.149 1.00 53.25 H new ATOM 0 HZ2 LYS A 1 -5.655 -13.026 -3.665 1.00 53.25 H new ATOM 0 HZ3 LYS A 1 -5.201 -12.282 -5.122 1.00 53.25 H new ATOM 23 N TYR A 2 1.960 -11.058 -3.430 1.00 65.23 N ATOM 24 CA TYR A 2 3.128 -10.504 -2.755 1.00 60.21 C ATOM 25 C TYR A 2 3.196 -8.991 -2.938 1.00 31.13 C ATOM 26 O TYR A 2 2.841 -8.465 -3.993 1.00 24.10 O ATOM 27 CB TYR A 2 4.407 -11.151 -3.289 1.00 71.51 C ATOM 28 CG TYR A 2 5.525 -11.211 -2.273 1.00 43.33 C ATOM 29 CD1 TYR A 2 6.358 -10.118 -2.063 1.00 71.24 C ATOM 30 CD2 TYR A 2 5.750 -12.359 -1.524 1.00 42.03 C ATOM 31 CE1 TYR A 2 7.381 -10.168 -1.137 1.00 5.31 C ATOM 32 CE2 TYR A 2 6.770 -12.417 -0.595 1.00 23.04 C ATOM 33 CZ TYR A 2 7.583 -11.319 -0.405 1.00 23.13 C ATOM 34 OH TYR A 2 8.601 -11.373 0.519 1.00 25.44 O ATOM 0 H TYR A 2 2.141 -11.400 -4.374 1.00 65.23 H new ATOM 0 HA TYR A 2 3.037 -10.720 -1.690 1.00 60.21 H new ATOM 0 HB2 TYR A 2 4.179 -12.162 -3.626 1.00 71.51 H new ATOM 0 HB3 TYR A 2 4.749 -10.594 -4.161 1.00 71.51 H new ATOM 0 HD1 TYR A 2 6.202 -9.214 -2.634 1.00 71.24 H new ATOM 0 HD2 TYR A 2 5.116 -13.221 -1.671 1.00 42.03 H new ATOM 0 HE1 TYR A 2 8.020 -9.310 -0.987 1.00 5.31 H new ATOM 0 HE2 TYR A 2 6.930 -13.317 -0.020 1.00 23.04 H new ATOM 0 HH TYR A 2 8.606 -12.254 0.949 1.00 25.44 H new ATOM 44 N TYR A 3 3.655 -8.297 -1.902 1.00 75.11 N ATOM 45 CA TYR A 3 3.768 -6.844 -1.946 1.00 21.12 C ATOM 46 C TYR A 3 4.920 -6.361 -1.070 1.00 21.11 C ATOM 47 O TYR A 3 4.813 -6.330 0.155 1.00 31.43 O ATOM 48 CB TYR A 3 2.460 -6.195 -1.491 1.00 32.45 C ATOM 49 CG TYR A 3 2.268 -4.789 -2.012 1.00 74.20 C ATOM 50 CD1 TYR A 3 2.993 -3.727 -1.485 1.00 75.04 C ATOM 51 CD2 TYR A 3 1.361 -4.522 -3.030 1.00 71.42 C ATOM 52 CE1 TYR A 3 2.820 -2.440 -1.958 1.00 71.41 C ATOM 53 CE2 TYR A 3 1.183 -3.239 -3.510 1.00 72.41 C ATOM 54 CZ TYR A 3 1.914 -2.202 -2.971 1.00 3.22 C ATOM 55 OH TYR A 3 1.739 -0.922 -3.445 1.00 72.01 O ATOM 0 H TYR A 3 3.955 -8.717 -1.022 1.00 75.11 H new ATOM 0 HA TYR A 3 3.971 -6.552 -2.976 1.00 21.12 H new ATOM 0 HB2 TYR A 3 1.624 -6.813 -1.820 1.00 32.45 H new ATOM 0 HB3 TYR A 3 2.433 -6.176 -0.401 1.00 32.45 H new ATOM 0 HD1 TYR A 3 3.703 -3.910 -0.693 1.00 75.04 H new ATOM 0 HD2 TYR A 3 0.785 -5.332 -3.453 1.00 71.42 H new ATOM 0 HE1 TYR A 3 3.391 -1.625 -1.537 1.00 71.41 H new ATOM 0 HE2 TYR A 3 0.475 -3.049 -4.303 1.00 72.41 H new ATOM 0 HH TYR A 3 1.066 -0.926 -4.158 1.00 72.01 H new ATOM 65 N GLY A 4 6.023 -5.984 -1.709 1.00 42.52 N ATOM 66 CA GLY A 4 7.180 -5.506 -0.974 1.00 71.32 C ATOM 67 C GLY A 4 8.487 -5.981 -1.578 1.00 32.32 C ATOM 68 O GLY A 4 8.576 -6.205 -2.784 1.00 72.01 O ATOM 0 H GLY A 4 6.136 -6.001 -2.723 1.00 42.52 H new ATOM 0 HA2 GLY A 4 7.168 -4.416 -0.952 1.00 71.32 H new ATOM 0 HA3 GLY A 4 7.116 -5.846 0.060 1.00 71.32 H new ATOM 72 N ASN A 5 9.504 -6.134 -0.737 1.00 23.15 N ATOM 73 CA ASN A 5 10.814 -6.583 -1.195 1.00 30.43 C ATOM 74 C ASN A 5 11.275 -5.773 -2.402 1.00 62.24 C ATOM 75 O ASN A 5 11.587 -6.330 -3.454 1.00 55.24 O ATOM 76 CB ASN A 5 10.770 -8.071 -1.551 1.00 41.30 C ATOM 77 CG ASN A 5 10.799 -8.960 -0.323 1.00 72.42 C ATOM 78 OD1 ASN A 5 10.613 -8.493 0.800 1.00 4.34 O ATOM 79 ND2 ASN A 5 11.032 -10.251 -0.533 1.00 43.31 N ATOM 0 H ASN A 5 9.447 -5.954 0.265 1.00 23.15 H new ATOM 0 HA ASN A 5 11.527 -6.431 -0.385 1.00 30.43 H new ATOM 0 HB2 ASN A 5 9.867 -8.278 -2.125 1.00 41.30 H new ATOM 0 HB3 ASN A 5 11.617 -8.314 -2.192 1.00 41.30 H new ATOM 0 HD21 ASN A 5 11.062 -10.899 0.255 1.00 43.31 H new ATOM 0 HD22 ASN A 5 11.181 -10.595 -1.482 1.00 43.31 H new ATOM 86 N GLY A 6 11.317 -4.454 -2.242 1.00 51.23 N ATOM 87 CA GLY A 6 11.742 -3.588 -3.327 1.00 14.03 C ATOM 88 C GLY A 6 13.227 -3.697 -3.608 1.00 2.34 C ATOM 89 O GLY A 6 14.017 -2.878 -3.137 1.00 40.00 O ATOM 0 H GLY A 6 11.064 -3.969 -1.381 1.00 51.23 H new ATOM 0 HA2 GLY A 6 11.185 -3.841 -4.229 1.00 14.03 H new ATOM 0 HA3 GLY A 6 11.497 -2.555 -3.080 1.00 14.03 H new ATOM 93 N VAL A 7 13.610 -4.712 -4.376 1.00 10.30 N ATOM 94 CA VAL A 7 15.011 -4.925 -4.718 1.00 70.35 C ATOM 95 C VAL A 7 15.536 -3.804 -5.608 1.00 5.03 C ATOM 96 O VAL A 7 16.669 -3.348 -5.446 1.00 51.12 O ATOM 97 CB VAL A 7 15.214 -6.273 -5.436 1.00 41.23 C ATOM 98 CG1 VAL A 7 14.886 -7.429 -4.504 1.00 62.32 C ATOM 99 CG2 VAL A 7 14.366 -6.337 -6.698 1.00 24.12 C ATOM 0 H VAL A 7 12.970 -5.400 -4.773 1.00 10.30 H new ATOM 0 HA VAL A 7 15.568 -4.932 -3.781 1.00 70.35 H new ATOM 0 HB VAL A 7 16.262 -6.357 -5.725 1.00 41.23 H new ATOM 0 HG11 VAL A 7 15.035 -8.373 -5.028 1.00 62.32 H new ATOM 0 HG12 VAL A 7 15.540 -7.391 -3.633 1.00 62.32 H new ATOM 0 HG13 VAL A 7 13.847 -7.353 -4.182 1.00 62.32 H new ATOM 0 HG21 VAL A 7 14.522 -7.296 -7.193 1.00 24.12 H new ATOM 0 HG22 VAL A 7 13.314 -6.231 -6.435 1.00 24.12 H new ATOM 0 HG23 VAL A 7 14.655 -5.530 -7.372 1.00 24.12 H new ATOM 109 N HIS A 8 14.706 -3.363 -6.547 1.00 42.23 N ATOM 110 CA HIS A 8 15.087 -2.293 -7.463 1.00 13.13 C ATOM 111 C HIS A 8 15.114 -0.947 -6.744 1.00 63.31 C ATOM 112 O HIS A 8 15.913 -0.070 -7.077 1.00 33.22 O ATOM 113 CB HIS A 8 14.117 -2.234 -8.643 1.00 52.02 C ATOM 114 CG HIS A 8 14.717 -1.645 -9.883 1.00 31.03 C ATOM 115 ND1 HIS A 8 15.850 -0.859 -9.870 1.00 61.52 N ATOM 116 CD2 HIS A 8 14.336 -1.732 -11.178 1.00 73.25 C ATOM 117 CE1 HIS A 8 16.139 -0.487 -11.104 1.00 71.54 C ATOM 118 NE2 HIS A 8 15.235 -1.004 -11.918 1.00 24.25 N ATOM 0 H HIS A 8 13.766 -3.729 -6.694 1.00 42.23 H new ATOM 0 HA HIS A 8 16.089 -2.507 -7.836 1.00 13.13 H new ATOM 0 HB2 HIS A 8 13.764 -3.241 -8.863 1.00 52.02 H new ATOM 0 HB3 HIS A 8 13.245 -1.646 -8.357 1.00 52.02 H new ATOM 0 HD1 HIS A 8 16.382 -0.605 -9.038 1.00 61.52 H new ATOM 0 HD2 HIS A 8 13.483 -2.274 -11.559 1.00 73.25 H new ATOM 0 HE1 HIS A 8 16.972 0.134 -11.398 1.00 71.54 H new ATOM 126 N LEU A 9 14.238 -0.790 -5.758 1.00 74.55 N ATOM 127 CA LEU A 9 14.161 0.449 -4.993 1.00 32.11 C ATOM 128 C LEU A 9 15.461 0.704 -4.237 1.00 61.24 C ATOM 129 O LEU A 9 15.770 1.840 -3.875 1.00 74.30 O ATOM 130 CB LEU A 9 12.990 0.393 -4.011 1.00 35.24 C ATOM 131 CG LEU A 9 13.046 1.377 -2.842 1.00 12.40 C ATOM 132 CD1 LEU A 9 11.645 1.823 -2.451 1.00 62.41 C ATOM 133 CD2 LEU A 9 13.760 0.753 -1.652 1.00 64.14 C ATOM 0 H LEU A 9 13.571 -1.506 -5.470 1.00 74.55 H new ATOM 0 HA LEU A 9 14.002 1.270 -5.693 1.00 32.11 H new ATOM 0 HB2 LEU A 9 12.068 0.571 -4.565 1.00 35.24 H new ATOM 0 HB3 LEU A 9 12.929 -0.617 -3.607 1.00 35.24 H new ATOM 0 HG LEU A 9 13.609 2.255 -3.159 1.00 12.40 H new ATOM 0 HD11 LEU A 9 11.705 2.523 -1.618 1.00 62.41 H new ATOM 0 HD12 LEU A 9 11.168 2.311 -3.301 1.00 62.41 H new ATOM 0 HD13 LEU A 9 11.056 0.955 -2.154 1.00 62.41 H new ATOM 0 HD21 LEU A 9 13.790 1.468 -0.830 1.00 64.14 H new ATOM 0 HD22 LEU A 9 13.225 -0.142 -1.335 1.00 64.14 H new ATOM 0 HD23 LEU A 9 14.777 0.485 -1.937 1.00 64.14 H new ATOM 145 N THR A 10 16.223 -0.361 -4.004 1.00 54.21 N ATOM 146 CA THR A 10 17.490 -0.253 -3.293 1.00 42.21 C ATOM 147 C THR A 10 18.525 0.497 -4.124 1.00 53.23 C ATOM 148 O THR A 10 19.002 1.561 -3.729 1.00 30.15 O ATOM 149 CB THR A 10 18.050 -1.641 -2.928 1.00 52.24 C ATOM 150 OG1 THR A 10 17.037 -2.424 -2.286 1.00 44.21 O ATOM 151 CG2 THR A 10 19.257 -1.514 -2.012 1.00 44.20 C ATOM 0 H THR A 10 15.984 -1.308 -4.298 1.00 54.21 H new ATOM 0 HA THR A 10 17.291 0.303 -2.377 1.00 42.21 H new ATOM 0 HB THR A 10 18.363 -2.136 -3.847 1.00 52.24 H new ATOM 0 HG1 THR A 10 17.400 -3.305 -2.059 1.00 44.21 H new ATOM 0 HG21 THR A 10 19.635 -2.507 -1.768 1.00 44.20 H new ATOM 0 HG22 THR A 10 20.037 -0.942 -2.515 1.00 44.20 H new ATOM 0 HG23 THR A 10 18.966 -1.001 -1.095 1.00 44.20 H new ATOM 159 N LYS A 11 18.868 -0.063 -5.279 1.00 54.14 N ATOM 160 CA LYS A 11 19.845 0.554 -6.169 1.00 34.50 C ATOM 161 C LYS A 11 19.284 1.827 -6.794 1.00 71.23 C ATOM 162 O LYS A 11 20.030 2.749 -7.122 1.00 41.30 O ATOM 163 CB LYS A 11 20.256 -0.429 -7.268 1.00 55.10 C ATOM 164 CG LYS A 11 21.371 -1.373 -6.854 1.00 41.11 C ATOM 165 CD LYS A 11 20.840 -2.539 -6.038 1.00 25.34 C ATOM 166 CE LYS A 11 21.970 -3.324 -5.387 1.00 54.22 C ATOM 167 NZ LYS A 11 21.458 -4.459 -4.570 1.00 54.32 N ATOM 0 H LYS A 11 18.484 -0.944 -5.621 1.00 54.14 H new ATOM 0 HA LYS A 11 20.723 0.817 -5.578 1.00 34.50 H new ATOM 0 HB2 LYS A 11 19.386 -1.015 -7.563 1.00 55.10 H new ATOM 0 HB3 LYS A 11 20.574 0.133 -8.146 1.00 55.10 H new ATOM 0 HG2 LYS A 11 21.878 -1.750 -7.742 1.00 41.11 H new ATOM 0 HG3 LYS A 11 22.113 -0.828 -6.271 1.00 41.11 H new ATOM 0 HD2 LYS A 11 20.163 -2.168 -5.269 1.00 25.34 H new ATOM 0 HD3 LYS A 11 20.259 -3.200 -6.681 1.00 25.34 H new ATOM 0 HE2 LYS A 11 22.639 -3.705 -6.159 1.00 54.22 H new ATOM 0 HE3 LYS A 11 22.558 -2.658 -4.755 1.00 54.22 H new ATOM 0 HZ1 LYS A 11 22.258 -4.969 -4.144 1.00 54.32 H new ATOM 0 HZ2 LYS A 11 20.839 -4.094 -3.818 1.00 54.32 H new ATOM 0 HZ3 LYS A 11 20.918 -5.108 -5.177 1.00 54.32 H new ATOM 181 N SER A 12 17.965 1.870 -6.956 1.00 3.55 N ATOM 182 CA SER A 12 17.305 3.030 -7.544 1.00 1.13 C ATOM 183 C SER A 12 17.490 4.264 -6.665 1.00 75.22 C ATOM 184 O SER A 12 17.429 5.395 -7.144 1.00 53.40 O ATOM 185 CB SER A 12 15.814 2.749 -7.741 1.00 63.02 C ATOM 186 OG SER A 12 15.146 3.885 -8.262 1.00 72.33 O ATOM 0 H SER A 12 17.333 1.115 -6.688 1.00 3.55 H new ATOM 0 HA SER A 12 17.762 3.225 -8.514 1.00 1.13 H new ATOM 0 HB2 SER A 12 15.686 1.905 -8.419 1.00 63.02 H new ATOM 0 HB3 SER A 12 15.365 2.464 -6.789 1.00 63.02 H new ATOM 0 HG SER A 12 14.195 3.680 -8.380 1.00 72.33 H new ATOM 192 N GLY A 13 17.715 4.036 -5.375 1.00 24.51 N ATOM 193 CA GLY A 13 17.905 5.137 -4.449 1.00 23.31 C ATOM 194 C GLY A 13 17.406 4.814 -3.055 1.00 11.35 C ATOM 195 O GLY A 13 16.511 5.484 -2.537 1.00 2.41 O ATOM 0 H GLY A 13 17.769 3.108 -4.954 1.00 24.51 H new ATOM 0 HA2 GLY A 13 18.964 5.390 -4.403 1.00 23.31 H new ATOM 0 HA3 GLY A 13 17.383 6.017 -4.824 1.00 23.31 H new ATOM 199 N LEU A 14 17.983 3.785 -2.445 1.00 32.24 N ATOM 200 CA LEU A 14 17.590 3.373 -1.101 1.00 51.14 C ATOM 201 C LEU A 14 17.707 4.535 -0.120 1.00 21.33 C ATOM 202 O LEU A 14 17.024 4.567 0.904 1.00 54.15 O ATOM 203 CB LEU A 14 18.457 2.204 -0.631 1.00 74.31 C ATOM 204 CG LEU A 14 19.854 2.564 -0.126 1.00 41.43 C ATOM 205 CD1 LEU A 14 20.493 1.374 0.572 1.00 64.15 C ATOM 206 CD2 LEU A 14 20.729 3.044 -1.275 1.00 51.14 C ATOM 0 H LEU A 14 18.725 3.220 -2.859 1.00 32.24 H new ATOM 0 HA LEU A 14 16.548 3.054 -1.135 1.00 51.14 H new ATOM 0 HB2 LEU A 14 17.927 1.683 0.167 1.00 74.31 H new ATOM 0 HB3 LEU A 14 18.561 1.500 -1.457 1.00 74.31 H new ATOM 0 HG LEU A 14 19.760 3.375 0.596 1.00 41.43 H new ATOM 0 HD11 LEU A 14 21.487 1.650 0.925 1.00 64.15 H new ATOM 0 HD12 LEU A 14 19.877 1.076 1.420 1.00 64.15 H new ATOM 0 HD13 LEU A 14 20.574 0.542 -0.128 1.00 64.15 H new ATOM 0 HD21 LEU A 14 21.720 3.296 -0.897 1.00 51.14 H new ATOM 0 HD22 LEU A 14 20.815 2.254 -2.021 1.00 51.14 H new ATOM 0 HD23 LEU A 14 20.279 3.926 -1.731 1.00 51.14 H new ATOM 218 N SER A 15 18.577 5.488 -0.440 1.00 35.23 N ATOM 219 CA SER A 15 18.784 6.651 0.415 1.00 45.02 C ATOM 220 C SER A 15 17.582 7.588 0.359 1.00 51.34 C ATOM 221 O SER A 15 17.033 7.976 1.390 1.00 25.14 O ATOM 222 CB SER A 15 20.050 7.401 -0.007 1.00 73.51 C ATOM 223 OG SER A 15 20.061 7.636 -1.404 1.00 53.44 O ATOM 0 H SER A 15 19.149 5.478 -1.284 1.00 35.23 H new ATOM 0 HA SER A 15 18.902 6.301 1.441 1.00 45.02 H new ATOM 0 HB2 SER A 15 20.109 8.350 0.525 1.00 73.51 H new ATOM 0 HB3 SER A 15 20.930 6.823 0.275 1.00 73.51 H new ATOM 0 HG SER A 15 20.879 8.118 -1.648 1.00 53.44 H new ATOM 229 N VAL A 16 17.177 7.949 -0.855 1.00 71.00 N ATOM 230 CA VAL A 16 16.039 8.840 -1.048 1.00 31.22 C ATOM 231 C VAL A 16 14.733 8.154 -0.664 1.00 73.42 C ATOM 232 O VAL A 16 13.754 8.811 -0.314 1.00 52.44 O ATOM 233 CB VAL A 16 15.944 9.321 -2.508 1.00 32.11 C ATOM 234 CG1 VAL A 16 15.740 8.141 -3.447 1.00 4.53 C ATOM 235 CG2 VAL A 16 14.821 10.335 -2.662 1.00 52.41 C ATOM 0 H VAL A 16 17.620 7.638 -1.719 1.00 71.00 H new ATOM 0 HA VAL A 16 16.198 9.702 -0.399 1.00 31.22 H new ATOM 0 HB VAL A 16 16.882 9.808 -2.774 1.00 32.11 H new ATOM 0 HG11 VAL A 16 15.675 8.500 -4.474 1.00 4.53 H new ATOM 0 HG12 VAL A 16 16.581 7.454 -3.355 1.00 4.53 H new ATOM 0 HG13 VAL A 16 14.818 7.623 -3.185 1.00 4.53 H new ATOM 0 HG21 VAL A 16 14.768 10.664 -3.700 1.00 52.41 H new ATOM 0 HG22 VAL A 16 13.874 9.875 -2.378 1.00 52.41 H new ATOM 0 HG23 VAL A 16 15.015 11.193 -2.018 1.00 52.41 H new ATOM 245 N ASN A 17 14.726 6.826 -0.732 1.00 52.31 N ATOM 246 CA ASN A 17 13.539 6.050 -0.392 1.00 21.23 C ATOM 247 C ASN A 17 13.200 6.195 1.089 1.00 64.42 C ATOM 248 O ASN A 17 12.077 6.548 1.447 1.00 0.01 O ATOM 249 CB ASN A 17 13.754 4.574 -0.735 1.00 52.33 C ATOM 250 CG ASN A 17 12.767 3.666 -0.027 1.00 51.32 C ATOM 251 OD1 ASN A 17 11.557 3.767 -0.231 1.00 60.13 O ATOM 252 ND2 ASN A 17 13.281 2.773 0.811 1.00 52.52 N ATOM 0 H ASN A 17 15.528 6.266 -1.019 1.00 52.31 H new ATOM 0 HA ASN A 17 12.704 6.435 -0.977 1.00 21.23 H new ATOM 0 HB2 ASN A 17 13.661 4.437 -1.812 1.00 52.33 H new ATOM 0 HB3 ASN A 17 14.769 4.285 -0.463 1.00 52.33 H new ATOM 0 HD21 ASN A 17 12.666 2.135 1.317 1.00 52.52 H new ATOM 0 HD22 ASN A 17 14.290 2.725 0.949 1.00 52.52 H new ATOM 259 N TRP A 18 14.179 5.920 1.943 1.00 22.03 N ATOM 260 CA TRP A 18 13.985 6.020 3.385 1.00 2.34 C ATOM 261 C TRP A 18 13.654 7.452 3.792 1.00 42.02 C ATOM 262 O TRP A 18 12.651 7.702 4.459 1.00 60.14 O ATOM 263 CB TRP A 18 15.237 5.544 4.124 1.00 63.15 C ATOM 264 CG TRP A 18 15.061 5.476 5.610 1.00 34.13 C ATOM 265 CD1 TRP A 18 13.948 5.061 6.285 1.00 1.23 C ATOM 266 CD2 TRP A 18 16.025 5.835 6.605 1.00 3.23 C ATOM 267 NE1 TRP A 18 14.163 5.141 7.640 1.00 2.11 N ATOM 268 CE2 TRP A 18 15.430 5.612 7.862 1.00 1.24 C ATOM 269 CE3 TRP A 18 17.334 6.321 6.557 1.00 45.51 C ATOM 270 CZ2 TRP A 18 16.100 5.861 9.057 1.00 20.54 C ATOM 271 CZ3 TRP A 18 17.998 6.568 7.744 1.00 71.22 C ATOM 272 CH2 TRP A 18 17.381 6.336 8.980 1.00 13.43 C ATOM 0 H TRP A 18 15.115 5.626 1.662 1.00 22.03 H new ATOM 0 HA TRP A 18 13.145 5.381 3.658 1.00 2.34 H new ATOM 0 HB2 TRP A 18 15.516 4.558 3.753 1.00 63.15 H new ATOM 0 HB3 TRP A 18 16.063 6.216 3.894 1.00 63.15 H new ATOM 0 HD1 TRP A 18 13.034 4.720 5.822 1.00 1.23 H new ATOM 0 HE1 TRP A 18 13.489 4.890 8.363 1.00 2.11 H new ATOM 0 HE3 TRP A 18 17.819 6.501 5.609 1.00 45.51 H new ATOM 0 HZ2 TRP A 18 15.625 5.685 10.011 1.00 20.54 H new ATOM 0 HZ3 TRP A 18 19.009 6.946 7.718 1.00 71.22 H new ATOM 0 HH2 TRP A 18 17.927 6.536 9.890 1.00 13.43 H new ATOM 283 N GLY A 19 14.505 8.390 3.385 1.00 34.03 N ATOM 284 CA GLY A 19 14.284 9.785 3.717 1.00 10.40 C ATOM 285 C GLY A 19 12.914 10.273 3.290 1.00 40.45 C ATOM 286 O GLY A 19 12.274 11.046 4.002 1.00 50.35 O ATOM 0 H GLY A 19 15.343 8.208 2.832 1.00 34.03 H new ATOM 0 HA2 GLY A 19 14.396 9.921 4.793 1.00 10.40 H new ATOM 0 HA3 GLY A 19 15.049 10.395 3.237 1.00 10.40 H new ATOM 290 N GLU A 20 12.464 9.822 2.123 1.00 43.23 N ATOM 291 CA GLU A 20 11.162 10.221 1.601 1.00 62.30 C ATOM 292 C GLU A 20 10.036 9.679 2.477 1.00 2.31 C ATOM 293 O GLU A 20 9.071 10.384 2.771 1.00 21.24 O ATOM 294 CB GLU A 20 10.990 9.723 0.164 1.00 14.14 C ATOM 295 CG GLU A 20 11.577 10.659 -0.879 1.00 14.13 C ATOM 296 CD GLU A 20 10.877 12.004 -0.915 1.00 70.03 C ATOM 297 OE1 GLU A 20 9.771 12.112 -0.345 1.00 51.25 O ATOM 298 OE2 GLU A 20 11.435 12.947 -1.513 1.00 53.55 O ATOM 0 H GLU A 20 12.981 9.181 1.522 1.00 43.23 H new ATOM 0 HA GLU A 20 11.113 11.310 1.609 1.00 62.30 H new ATOM 0 HB2 GLU A 20 11.461 8.745 0.069 1.00 14.14 H new ATOM 0 HB3 GLU A 20 9.928 9.586 -0.039 1.00 14.14 H new ATOM 0 HG2 GLU A 20 12.636 10.810 -0.671 1.00 14.13 H new ATOM 0 HG3 GLU A 20 11.508 10.191 -1.861 1.00 14.13 H new ATOM 305 N ALA A 21 10.168 8.423 2.890 1.00 75.11 N ATOM 306 CA ALA A 21 9.163 7.787 3.733 1.00 30.20 C ATOM 307 C ALA A 21 9.123 8.426 5.117 1.00 40.22 C ATOM 308 O ALA A 21 8.056 8.569 5.715 1.00 44.50 O ATOM 309 CB ALA A 21 9.437 6.295 3.847 1.00 65.42 C ATOM 0 H ALA A 21 10.961 7.826 2.655 1.00 75.11 H new ATOM 0 HA ALA A 21 8.189 7.932 3.266 1.00 30.20 H new ATOM 0 HB1 ALA A 21 8.679 5.833 4.479 1.00 65.42 H new ATOM 0 HB2 ALA A 21 9.407 5.843 2.856 1.00 65.42 H new ATOM 0 HB3 ALA A 21 10.422 6.139 4.288 1.00 65.42 H new ATOM 315 N PHE A 22 10.292 8.808 5.621 1.00 53.51 N ATOM 316 CA PHE A 22 10.390 9.431 6.936 1.00 42.42 C ATOM 317 C PHE A 22 9.749 10.816 6.931 1.00 43.10 C ATOM 318 O PHE A 22 9.106 11.218 7.901 1.00 71.54 O ATOM 319 CB PHE A 22 11.855 9.536 7.365 1.00 10.44 C ATOM 320 CG PHE A 22 12.047 9.496 8.854 1.00 3.34 C ATOM 321 CD1 PHE A 22 11.778 10.612 9.631 1.00 23.32 C ATOM 322 CD2 PHE A 22 12.496 8.343 9.477 1.00 4.15 C ATOM 323 CE1 PHE A 22 11.955 10.578 11.001 1.00 22.45 C ATOM 324 CE2 PHE A 22 12.675 8.303 10.848 1.00 71.04 C ATOM 325 CZ PHE A 22 12.403 9.422 11.611 1.00 71.54 C ATOM 0 H PHE A 22 11.184 8.697 5.139 1.00 53.51 H new ATOM 0 HA PHE A 22 9.853 8.805 7.649 1.00 42.42 H new ATOM 0 HB2 PHE A 22 12.418 8.720 6.912 1.00 10.44 H new ATOM 0 HB3 PHE A 22 12.273 10.465 6.977 1.00 10.44 H new ATOM 0 HD1 PHE A 22 11.426 11.518 9.160 1.00 23.32 H new ATOM 0 HD2 PHE A 22 12.709 7.465 8.885 1.00 4.15 H new ATOM 0 HE1 PHE A 22 11.743 11.455 11.595 1.00 22.45 H new ATOM 0 HE2 PHE A 22 13.027 7.398 11.321 1.00 71.04 H new ATOM 0 HZ PHE A 22 12.540 9.393 12.682 1.00 71.54 H new ATOM 335 N SER A 23 9.931 11.542 5.832 1.00 32.23 N ATOM 336 CA SER A 23 9.375 12.884 5.702 1.00 73.52 C ATOM 337 C SER A 23 7.880 12.884 6.008 1.00 40.12 C ATOM 338 O SER A 23 7.340 13.866 6.516 1.00 52.35 O ATOM 339 CB SER A 23 9.618 13.425 4.292 1.00 64.43 C ATOM 340 OG SER A 23 10.985 13.314 3.932 1.00 34.00 O ATOM 0 H SER A 23 10.459 11.223 5.019 1.00 32.23 H new ATOM 0 HA SER A 23 9.876 13.530 6.423 1.00 73.52 H new ATOM 0 HB2 SER A 23 9.005 12.876 3.578 1.00 64.43 H new ATOM 0 HB3 SER A 23 9.309 14.469 4.241 1.00 64.43 H new ATOM 0 HG SER A 23 11.177 12.393 3.658 1.00 34.00 H new ATOM 346 N ALA A 24 7.218 11.775 5.695 1.00 51.25 N ATOM 347 CA ALA A 24 5.786 11.646 5.937 1.00 25.12 C ATOM 348 C ALA A 24 5.466 11.793 7.421 1.00 54.54 C ATOM 349 O ALA A 24 4.490 12.444 7.793 1.00 61.00 O ATOM 350 CB ALA A 24 5.282 10.308 5.417 1.00 53.35 C ATOM 0 H ALA A 24 7.650 10.953 5.273 1.00 51.25 H new ATOM 0 HA ALA A 24 5.277 12.447 5.401 1.00 25.12 H new ATOM 0 HB1 ALA A 24 4.211 10.225 5.604 1.00 53.35 H new ATOM 0 HB2 ALA A 24 5.469 10.240 4.345 1.00 53.35 H new ATOM 0 HB3 ALA A 24 5.804 9.499 5.928 1.00 53.35 H new ATOM 356 N GLY A 25 6.293 11.184 8.264 1.00 4.11 N ATOM 357 CA GLY A 25 6.080 11.259 9.698 1.00 53.44 C ATOM 358 C GLY A 25 6.368 12.639 10.255 1.00 54.31 C ATOM 359 O GLY A 25 5.606 13.159 11.071 1.00 71.32 O ATOM 0 H GLY A 25 7.107 10.640 7.980 1.00 4.11 H new ATOM 0 HA2 GLY A 25 5.049 10.987 9.924 1.00 53.44 H new ATOM 0 HA3 GLY A 25 6.718 10.529 10.196 1.00 53.44 H new ATOM 363 N VAL A 26 7.472 13.235 9.815 1.00 15.12 N ATOM 364 CA VAL A 26 7.859 14.563 10.276 1.00 51.13 C ATOM 365 C VAL A 26 6.735 15.570 10.057 1.00 22.03 C ATOM 366 O VAL A 26 6.567 16.508 10.837 1.00 3.20 O ATOM 367 CB VAL A 26 9.126 15.060 9.554 1.00 31.15 C ATOM 368 CG1 VAL A 26 9.501 16.454 10.033 1.00 52.32 C ATOM 369 CG2 VAL A 26 10.276 14.087 9.768 1.00 52.14 C ATOM 0 H VAL A 26 8.114 12.819 9.140 1.00 15.12 H new ATOM 0 HA VAL A 26 8.066 14.480 11.343 1.00 51.13 H new ATOM 0 HB VAL A 26 8.918 15.113 8.485 1.00 31.15 H new ATOM 0 HG11 VAL A 26 10.398 16.789 9.512 1.00 52.32 H new ATOM 0 HG12 VAL A 26 8.682 17.143 9.825 1.00 52.32 H new ATOM 0 HG13 VAL A 26 9.692 16.431 11.106 1.00 52.32 H new ATOM 0 HG21 VAL A 26 11.163 14.453 9.251 1.00 52.14 H new ATOM 0 HG22 VAL A 26 10.486 14.001 10.834 1.00 52.14 H new ATOM 0 HG23 VAL A 26 10.003 13.109 9.372 1.00 52.14 H new ATOM 379 N HIS A 27 5.967 15.369 8.991 1.00 32.14 N ATOM 380 CA HIS A 27 4.857 16.259 8.670 1.00 12.12 C ATOM 381 C HIS A 27 3.794 16.218 9.764 1.00 75.04 C ATOM 382 O HIS A 27 3.268 17.254 10.171 1.00 3.12 O ATOM 383 CB HIS A 27 4.238 15.873 7.326 1.00 2.03 C ATOM 384 CG HIS A 27 3.191 16.832 6.852 1.00 54.35 C ATOM 385 ND1 HIS A 27 1.974 16.427 6.345 1.00 52.54 N ATOM 386 CD2 HIS A 27 3.182 18.185 6.810 1.00 3.24 C ATOM 387 CE1 HIS A 27 1.263 17.490 6.010 1.00 21.25 C ATOM 388 NE2 HIS A 27 1.974 18.569 6.284 1.00 53.24 N ATOM 0 H HIS A 27 6.093 14.598 8.335 1.00 32.14 H new ATOM 0 HA HIS A 27 5.246 17.275 8.604 1.00 12.12 H new ATOM 0 HB2 HIS A 27 5.027 15.810 6.577 1.00 2.03 H new ATOM 0 HB3 HIS A 27 3.798 14.879 7.410 1.00 2.03 H new ATOM 0 HD2 HIS A 27 3.978 18.841 7.131 1.00 3.24 H new ATOM 0 HE1 HIS A 27 0.270 17.478 5.585 1.00 21.25 H new ATOM 0 HE2 HIS A 27 1.674 19.532 6.130 1.00 53.24 H new ATOM 396 N ARG A 28 3.481 15.015 10.233 1.00 31.33 N ATOM 397 CA ARG A 28 2.479 14.839 11.278 1.00 70.13 C ATOM 398 C ARG A 28 2.939 15.476 12.586 1.00 43.15 C ATOM 399 O ARG A 28 2.132 16.011 13.346 1.00 35.02 O ATOM 400 CB ARG A 28 2.194 13.352 11.495 1.00 34.22 C ATOM 401 CG ARG A 28 0.913 13.084 12.269 1.00 51.13 C ATOM 402 CD ARG A 28 0.585 11.600 12.306 1.00 33.23 C ATOM 403 NE ARG A 28 1.549 10.846 13.103 1.00 70.00 N ATOM 404 CZ ARG A 28 1.592 10.880 14.430 1.00 2.22 C ATOM 405 NH1 ARG A 28 0.730 11.627 15.106 1.00 73.12 N ATOM 406 NH2 ARG A 28 2.499 10.166 15.084 1.00 22.03 N ATOM 0 H ARG A 28 3.907 14.148 9.906 1.00 31.33 H new ATOM 0 HA ARG A 28 1.563 15.334 10.955 1.00 70.13 H new ATOM 0 HB2 ARG A 28 2.133 12.857 10.526 1.00 34.22 H new ATOM 0 HB3 ARG A 28 3.032 12.904 12.029 1.00 34.22 H new ATOM 0 HG2 ARG A 28 1.016 13.460 13.287 1.00 51.13 H new ATOM 0 HG3 ARG A 28 0.088 13.629 11.810 1.00 51.13 H new ATOM 0 HD2 ARG A 28 -0.414 11.460 12.718 1.00 33.23 H new ATOM 0 HD3 ARG A 28 0.569 11.207 11.289 1.00 33.23 H new ATOM 0 HE ARG A 28 2.226 10.261 12.614 1.00 70.00 H new ATOM 0 HH11 ARG A 28 0.031 12.178 14.607 1.00 73.12 H new ATOM 0 HH12 ARG A 28 0.766 11.651 16.125 1.00 73.12 H new ATOM 0 HH21 ARG A 28 3.164 9.590 14.568 1.00 22.03 H new ATOM 0 HH22 ARG A 28 2.531 10.193 16.103 1.00 22.03 H new ATOM 420 N LEU A 29 4.241 15.415 12.841 1.00 25.21 N ATOM 421 CA LEU A 29 4.810 15.985 14.057 1.00 2.34 C ATOM 422 C LEU A 29 4.580 17.492 14.112 1.00 55.14 C ATOM 423 O LEU A 29 4.085 18.019 15.108 1.00 75.34 O ATOM 424 CB LEU A 29 6.308 15.684 14.134 1.00 50.14 C ATOM 425 CG LEU A 29 6.695 14.373 14.818 1.00 71.41 C ATOM 426 CD1 LEU A 29 6.683 13.226 13.819 1.00 30.44 C ATOM 427 CD2 LEU A 29 8.062 14.497 15.474 1.00 22.42 C ATOM 0 H LEU A 29 4.923 14.977 12.222 1.00 25.21 H new ATOM 0 HA LEU A 29 4.309 15.528 14.911 1.00 2.34 H new ATOM 0 HB2 LEU A 29 6.709 15.674 13.120 1.00 50.14 H new ATOM 0 HB3 LEU A 29 6.796 16.504 14.661 1.00 50.14 H new ATOM 0 HG LEU A 29 5.960 14.160 15.594 1.00 71.41 H new ATOM 0 HD11 LEU A 29 6.961 12.301 14.324 1.00 30.44 H new ATOM 0 HD12 LEU A 29 5.684 13.122 13.396 1.00 30.44 H new ATOM 0 HD13 LEU A 29 7.396 13.432 13.020 1.00 30.44 H new ATOM 0 HD21 LEU A 29 8.321 13.554 15.956 1.00 22.42 H new ATOM 0 HD22 LEU A 29 8.809 14.735 14.716 1.00 22.42 H new ATOM 0 HD23 LEU A 29 8.037 15.291 16.220 1.00 22.42 H new ATOM 439 N ALA A 30 4.940 18.180 13.033 1.00 71.20 N ATOM 440 CA ALA A 30 4.768 19.625 12.956 1.00 3.31 C ATOM 441 C ALA A 30 3.291 20.004 12.957 1.00 60.52 C ATOM 442 O ALA A 30 2.832 20.749 13.821 1.00 41.21 O ATOM 443 CB ALA A 30 5.455 20.173 11.714 1.00 73.15 C ATOM 0 H ALA A 30 5.353 17.759 12.200 1.00 71.20 H new ATOM 0 HA ALA A 30 5.230 20.068 13.838 1.00 3.31 H new ATOM 0 HB1 ALA A 30 5.318 21.253 11.669 1.00 73.15 H new ATOM 0 HB2 ALA A 30 6.520 19.943 11.756 1.00 73.15 H new ATOM 0 HB3 ALA A 30 5.020 19.715 10.826 1.00 73.15 H new ATOM 449 N ASN A 31 2.552 19.485 11.982 1.00 74.41 N ATOM 450 CA ASN A 31 1.126 19.769 11.870 1.00 53.42 C ATOM 451 C ASN A 31 0.315 18.860 12.789 1.00 4.50 C ATOM 452 O ASN A 31 -0.473 18.037 12.327 1.00 31.23 O ATOM 453 CB ASN A 31 0.662 19.594 10.422 1.00 14.14 C ATOM 454 CG ASN A 31 1.225 20.659 9.502 1.00 63.05 C ATOM 455 OD1 ASN A 31 2.105 20.386 8.684 1.00 12.43 O ATOM 456 ND2 ASN A 31 0.720 21.880 9.630 1.00 10.24 N ATOM 0 H ASN A 31 2.917 18.866 11.258 1.00 74.41 H new ATOM 0 HA ASN A 31 0.962 20.803 12.175 1.00 53.42 H new ATOM 0 HB2 ASN A 31 0.965 18.610 10.063 1.00 14.14 H new ATOM 0 HB3 ASN A 31 -0.427 19.625 10.386 1.00 14.14 H new ATOM 0 HD21 ASN A 31 1.060 22.637 9.037 1.00 10.24 H new ATOM 0 HD22 ASN A 31 -0.008 22.061 10.321 1.00 10.24 H new ATOM 463 N GLY A 32 0.516 19.017 14.094 1.00 12.32 N ATOM 464 CA GLY A 32 -0.203 18.205 15.058 1.00 73.21 C ATOM 465 C GLY A 32 -0.126 18.768 16.463 1.00 21.32 C ATOM 466 O GLY A 32 -0.613 19.866 16.727 1.00 1.12 O ATOM 0 H GLY A 32 1.164 19.692 14.501 1.00 12.32 H new ATOM 0 HA2 GLY A 32 -1.248 18.129 14.757 1.00 73.21 H new ATOM 0 HA3 GLY A 32 0.204 17.194 15.052 1.00 73.21 H new ATOM 470 N GLY A 33 0.487 18.012 17.369 1.00 23.21 N ATOM 471 CA GLY A 33 0.614 18.458 18.744 1.00 32.44 C ATOM 472 C GLY A 33 1.846 19.312 18.966 1.00 52.42 C ATOM 473 O GLY A 33 2.863 18.830 19.461 1.00 63.20 O ATOM 0 H GLY A 33 0.898 17.099 17.175 1.00 23.21 H new ATOM 0 HA2 GLY A 33 -0.273 19.027 19.021 1.00 32.44 H new ATOM 0 HA3 GLY A 33 0.654 17.590 19.402 1.00 32.44 H new ATOM 477 N ASN A 34 1.755 20.586 18.596 1.00 33.14 N ATOM 478 CA ASN A 34 2.872 21.510 18.756 1.00 61.45 C ATOM 479 C ASN A 34 2.379 22.895 19.164 1.00 61.52 C ATOM 480 O ASN A 34 1.398 23.401 18.621 1.00 70.30 O ATOM 481 CB ASN A 34 3.672 21.604 17.455 1.00 62.23 C ATOM 482 CG ASN A 34 2.942 22.388 16.382 1.00 14.42 C ATOM 483 OD1 ASN A 34 1.769 22.136 16.103 1.00 45.32 O ATOM 484 ND2 ASN A 34 3.633 23.346 15.775 1.00 24.21 N ATOM 0 H ASN A 34 0.920 21.001 18.184 1.00 33.14 H new ATOM 0 HA ASN A 34 3.518 21.127 19.546 1.00 61.45 H new ATOM 0 HB2 ASN A 34 4.633 22.077 17.656 1.00 62.23 H new ATOM 0 HB3 ASN A 34 3.882 20.600 17.088 1.00 62.23 H new ATOM 0 HD21 ASN A 34 3.194 23.908 15.046 1.00 24.21 H new ATOM 0 HD22 ASN A 34 4.603 23.520 16.038 1.00 24.21 H new ATOM 491 N GLY A 35 3.068 23.503 20.125 1.00 62.33 N ATOM 492 CA GLY A 35 2.686 24.823 20.589 1.00 1.43 C ATOM 493 C GLY A 35 3.692 25.888 20.200 1.00 52.53 C ATOM 494 O GLY A 35 3.794 26.926 20.855 1.00 32.31 O ATOM 0 H GLY A 35 3.884 23.105 20.590 1.00 62.33 H new ATOM 0 HA2 GLY A 35 1.710 25.081 20.177 1.00 1.43 H new ATOM 0 HA3 GLY A 35 2.580 24.807 21.674 1.00 1.43 H new ATOM 498 N PHE A 36 4.438 25.632 19.130 1.00 2.45 N ATOM 499 CA PHE A 36 5.443 26.576 18.656 1.00 43.31 C ATOM 500 C PHE A 36 4.840 27.553 17.651 1.00 43.32 C ATOM 501 O PHE A 36 4.585 27.198 16.500 1.00 25.01 O ATOM 502 CB PHE A 36 6.615 25.828 18.017 1.00 71.03 C ATOM 503 CG PHE A 36 7.922 26.560 18.120 1.00 1.51 C ATOM 504 CD1 PHE A 36 8.546 26.722 19.347 1.00 53.22 C ATOM 505 CD2 PHE A 36 8.527 27.088 16.991 1.00 70.14 C ATOM 506 CE1 PHE A 36 9.749 27.395 19.445 1.00 12.54 C ATOM 507 CE2 PHE A 36 9.730 27.762 17.083 1.00 22.40 C ATOM 508 CZ PHE A 36 10.341 27.917 18.312 1.00 22.30 C ATOM 0 H PHE A 36 4.365 24.779 18.575 1.00 2.45 H new ATOM 0 HA PHE A 36 5.807 27.142 19.513 1.00 43.31 H new ATOM 0 HB2 PHE A 36 6.716 24.853 18.493 1.00 71.03 H new ATOM 0 HB3 PHE A 36 6.391 25.648 16.966 1.00 71.03 H new ATOM 0 HD1 PHE A 36 8.087 26.318 20.237 1.00 53.22 H new ATOM 0 HD2 PHE A 36 8.053 26.972 16.028 1.00 70.14 H new ATOM 0 HE1 PHE A 36 10.226 27.513 20.407 1.00 12.54 H new ATOM 0 HE2 PHE A 36 10.192 28.167 16.195 1.00 22.40 H new ATOM 0 HZ PHE A 36 11.280 28.445 18.387 1.00 22.30 H new ATOM 518 N TRP A 37 4.614 28.784 18.095 1.00 45.55 N ATOM 519 CA TRP A 37 4.041 29.813 17.235 1.00 53.44 C ATOM 520 C TRP A 37 5.136 30.627 16.554 1.00 71.23 C ATOM 521 O TRP A 37 5.248 30.632 15.328 1.00 41.33 O ATOM 522 CB TRP A 37 3.132 30.738 18.047 1.00 61.40 C ATOM 523 CG TRP A 37 2.406 31.745 17.207 1.00 21.25 C ATOM 524 CD1 TRP A 37 2.920 32.895 16.680 1.00 11.11 C ATOM 525 CD2 TRP A 37 1.034 31.692 16.801 1.00 44.31 C ATOM 526 NE1 TRP A 37 1.950 33.561 15.970 1.00 31.11 N ATOM 527 CE2 TRP A 37 0.785 32.843 16.028 1.00 14.31 C ATOM 528 CE3 TRP A 37 -0.007 30.784 17.012 1.00 4.34 C ATOM 529 CZ2 TRP A 37 -0.463 33.108 15.469 1.00 1.13 C ATOM 530 CZ3 TRP A 37 -1.244 31.049 16.457 1.00 32.34 C ATOM 531 CH2 TRP A 37 -1.464 32.202 15.693 1.00 41.13 C ATOM 0 H TRP A 37 4.819 29.094 19.045 1.00 45.55 H new ATOM 0 HA TRP A 37 3.450 29.318 16.464 1.00 53.44 H new ATOM 0 HB2 TRP A 37 2.404 30.135 18.589 1.00 61.40 H new ATOM 0 HB3 TRP A 37 3.731 31.261 18.792 1.00 61.40 H new ATOM 0 HD1 TRP A 37 3.939 33.232 16.803 1.00 11.11 H new ATOM 0 HE1 TRP A 37 2.077 34.446 15.479 1.00 31.11 H new ATOM 0 HE3 TRP A 37 0.153 29.891 17.598 1.00 4.34 H new ATOM 0 HZ2 TRP A 37 -0.635 33.997 14.880 1.00 1.13 H new ATOM 0 HZ3 TRP A 37 -2.056 30.355 16.615 1.00 32.34 H new ATOM 0 HH2 TRP A 37 -2.443 32.380 15.272 1.00 41.13 H new TER 542 TRP A 37