USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 251 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 140:sc= -0.489 (180deg=-0.745) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.02 F(o=-2.3!,f=-1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.987 F(o=-2.1!,f=-0.99) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.425 F(o=-3.3!,f=-0.42) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -7.5! C(o=-7.5!,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.224 -1.171 3.336 1.00 62.43 N ATOM 2 CA VAL A 1 7.663 0.115 2.958 1.00 63.44 C ATOM 3 C VAL A 1 6.456 -0.109 2.044 1.00 2.15 C ATOM 4 O VAL A 1 6.315 -1.174 1.445 1.00 4.22 O ATOM 5 CB VAL A 1 8.744 0.989 2.317 1.00 34.23 C ATOM 6 CG1 VAL A 1 9.810 1.381 3.342 1.00 53.41 C ATOM 7 CG2 VAL A 1 9.373 0.288 1.112 1.00 61.50 C ATOM 0 H1 VAL A 1 9.262 -1.112 3.329 1.00 62.43 H new ATOM 0 H2 VAL A 1 7.898 -1.425 4.290 1.00 62.43 H new ATOM 0 H3 VAL A 1 7.914 -1.897 2.659 1.00 62.43 H new ATOM 0 HA VAL A 1 7.309 0.651 3.838 1.00 63.44 H new ATOM 0 HB VAL A 1 8.269 1.903 1.961 1.00 34.23 H new ATOM 0 HG11 VAL A 1 10.566 2.002 2.861 1.00 53.41 H new ATOM 0 HG12 VAL A 1 9.345 1.939 4.155 1.00 53.41 H new ATOM 0 HG13 VAL A 1 10.279 0.482 3.741 1.00 53.41 H new ATOM 0 HG21 VAL A 1 10.138 0.931 0.675 1.00 61.50 H new ATOM 0 HG22 VAL A 1 9.827 -0.650 1.433 1.00 61.50 H new ATOM 0 HG23 VAL A 1 8.603 0.083 0.368 1.00 61.50 H new ATOM 17 N PHE A 2 5.616 0.912 1.967 1.00 11.52 N ATOM 18 CA PHE A 2 4.425 0.841 1.137 1.00 23.12 C ATOM 19 C PHE A 2 3.784 2.221 0.978 1.00 21.01 C ATOM 20 O PHE A 2 2.561 2.347 0.999 1.00 13.10 O ATOM 21 CB PHE A 2 3.439 -0.088 1.849 1.00 43.52 C ATOM 22 CG PHE A 2 2.664 0.582 2.985 1.00 33.23 C ATOM 23 CD1 PHE A 2 3.297 0.900 4.146 1.00 64.11 C ATOM 24 CD2 PHE A 2 1.341 0.859 2.835 1.00 73.41 C ATOM 25 CE1 PHE A 2 2.578 1.521 5.201 1.00 54.04 C ATOM 26 CE2 PHE A 2 0.621 1.480 3.890 1.00 71.33 C ATOM 27 CZ PHE A 2 1.255 1.798 5.050 1.00 34.23 C ATOM 0 H PHE A 2 5.736 1.794 2.466 1.00 11.52 H new ATOM 0 HA PHE A 2 4.685 0.475 0.144 1.00 23.12 H new ATOM 0 HB2 PHE A 2 2.730 -0.477 1.119 1.00 43.52 H new ATOM 0 HB3 PHE A 2 3.985 -0.942 2.249 1.00 43.52 H new ATOM 0 HD1 PHE A 2 4.348 0.680 4.265 1.00 64.11 H new ATOM 0 HD2 PHE A 2 0.838 0.607 1.913 1.00 73.41 H new ATOM 0 HE1 PHE A 2 3.081 1.773 6.123 1.00 54.04 H new ATOM 0 HE2 PHE A 2 -0.430 1.700 3.771 1.00 71.33 H new ATOM 0 HZ PHE A 2 0.708 2.271 5.852 1.00 34.23 H new ATOM 37 N HIS A 3 4.639 3.221 0.823 1.00 40.14 N ATOM 38 CA HIS A 3 4.171 4.587 0.660 1.00 2.10 C ATOM 39 C HIS A 3 5.366 5.514 0.425 1.00 14.14 C ATOM 40 O HIS A 3 5.287 6.442 -0.378 1.00 3.43 O ATOM 41 CB HIS A 3 3.315 5.014 1.854 1.00 21.10 C ATOM 42 CG HIS A 3 3.336 6.499 2.125 1.00 0.31 C ATOM 43 ND1 HIS A 3 4.372 7.338 2.414 1.00 52.35 N flip ATOM 44 CD2 HIS A 3 2.193 7.279 2.116 1.00 41.01 C flip ATOM 45 CE1 HIS A 3 3.888 8.564 2.571 1.00 63.44 C flip ATOM 46 NE2 HIS A 3 2.537 8.530 2.387 1.00 44.03 N flip ATOM 0 H HIS A 3 5.653 3.113 0.807 1.00 40.14 H new ATOM 0 HA HIS A 3 3.527 4.653 -0.217 1.00 2.10 H new ATOM 0 HB2 HIS A 3 2.285 4.701 1.680 1.00 21.10 H new ATOM 0 HB3 HIS A 3 3.662 4.488 2.743 1.00 21.10 H new ATOM 0 HD2 HIS A 3 1.190 6.928 1.921 1.00 41.01 H new ATOM 0 HE1 HIS A 3 4.469 9.444 2.806 1.00 63.44 H new ATOM 0 HE2 HIS A 3 1.903 9.327 2.447 1.00 44.03 H new ATOM 54 N ALA A 4 6.444 5.230 1.141 1.00 32.11 N ATOM 55 CA ALA A 4 7.653 6.026 1.021 1.00 1.41 C ATOM 56 C ALA A 4 8.366 5.670 -0.285 1.00 54.32 C ATOM 57 O ALA A 4 8.710 6.553 -1.069 1.00 41.23 O ATOM 58 CB ALA A 4 8.538 5.799 2.248 1.00 10.54 C ATOM 0 H ALA A 4 6.505 4.459 1.806 1.00 32.11 H new ATOM 0 HA ALA A 4 7.410 7.088 0.985 1.00 1.41 H new ATOM 0 HB1 ALA A 4 9.445 6.396 2.158 1.00 10.54 H new ATOM 0 HB2 ALA A 4 7.997 6.095 3.147 1.00 10.54 H new ATOM 0 HB3 ALA A 4 8.803 4.744 2.315 1.00 10.54 H new ATOM 64 N TYR A 5 8.565 4.375 -0.479 1.00 24.11 N ATOM 65 CA TYR A 5 9.231 3.891 -1.677 1.00 14.22 C ATOM 66 C TYR A 5 10.531 4.657 -1.929 1.00 54.44 C ATOM 67 O TYR A 5 10.981 5.421 -1.077 1.00 21.13 O ATOM 68 CB TYR A 5 8.264 4.156 -2.832 1.00 55.13 C ATOM 69 CG TYR A 5 7.377 2.961 -3.188 1.00 42.05 C ATOM 70 CD1 TYR A 5 6.751 2.244 -2.189 1.00 40.10 C ATOM 71 CD2 TYR A 5 7.204 2.600 -4.509 1.00 71.31 C ATOM 72 CE1 TYR A 5 5.917 1.119 -2.524 1.00 52.22 C ATOM 73 CE2 TYR A 5 6.370 1.475 -4.844 1.00 73.13 C ATOM 74 CZ TYR A 5 5.767 0.790 -3.835 1.00 43.23 C ATOM 75 OH TYR A 5 4.979 -0.272 -4.152 1.00 24.21 O ATOM 0 H TYR A 5 8.277 3.645 0.173 1.00 24.11 H new ATOM 0 HA TYR A 5 9.483 2.835 -1.577 1.00 14.22 H new ATOM 0 HB2 TYR A 5 7.628 5.003 -2.573 1.00 55.13 H new ATOM 0 HB3 TYR A 5 8.837 4.445 -3.713 1.00 55.13 H new ATOM 0 HD1 TYR A 5 6.887 2.527 -1.156 1.00 40.10 H new ATOM 0 HD2 TYR A 5 7.694 3.161 -5.291 1.00 71.31 H new ATOM 0 HE1 TYR A 5 5.422 0.549 -1.752 1.00 52.22 H new ATOM 0 HE2 TYR A 5 6.226 1.182 -5.873 1.00 73.13 H new ATOM 0 HH TYR A 5 4.964 -0.389 -5.125 1.00 24.21 H new ATOM 85 N SER A 6 11.097 4.427 -3.105 1.00 11.02 N ATOM 86 CA SER A 6 12.336 5.086 -3.480 1.00 42.15 C ATOM 87 C SER A 6 13.310 5.083 -2.300 1.00 35.51 C ATOM 88 O SER A 6 13.282 5.985 -1.465 1.00 53.41 O ATOM 89 CB SER A 6 12.077 6.519 -3.951 1.00 25.23 C ATOM 90 OG SER A 6 11.188 6.563 -5.063 1.00 42.14 O ATOM 0 H SER A 6 10.720 3.794 -3.810 1.00 11.02 H new ATOM 0 HA SER A 6 12.779 4.534 -4.309 1.00 42.15 H new ATOM 0 HB2 SER A 6 11.659 7.101 -3.129 1.00 25.23 H new ATOM 0 HB3 SER A 6 13.023 6.987 -4.224 1.00 25.23 H new ATOM 0 HG SER A 6 11.047 7.495 -5.332 1.00 42.14 H new ATOM 96 N ALA A 7 14.147 4.057 -2.268 1.00 62.51 N ATOM 97 CA ALA A 7 15.127 3.923 -1.204 1.00 4.53 C ATOM 98 C ALA A 7 16.054 5.141 -1.214 1.00 53.12 C ATOM 99 O ALA A 7 16.501 5.594 -0.162 1.00 11.42 O ATOM 100 CB ALA A 7 15.891 2.609 -1.374 1.00 71.41 C ATOM 0 H ALA A 7 14.167 3.310 -2.962 1.00 62.51 H new ATOM 0 HA ALA A 7 14.635 3.890 -0.232 1.00 4.53 H new ATOM 0 HB1 ALA A 7 16.626 2.510 -0.575 1.00 71.41 H new ATOM 0 HB2 ALA A 7 15.192 1.774 -1.330 1.00 71.41 H new ATOM 0 HB3 ALA A 7 16.400 2.606 -2.338 1.00 71.41 H new ATOM 106 N ARG A 8 16.314 5.636 -2.415 1.00 42.12 N ATOM 107 CA ARG A 8 17.179 6.792 -2.577 1.00 2.54 C ATOM 108 C ARG A 8 16.533 8.030 -1.951 1.00 51.20 C ATOM 109 O ARG A 8 17.195 9.048 -1.754 1.00 21.25 O ATOM 110 CB ARG A 8 17.463 7.066 -4.055 1.00 21.11 C ATOM 111 CG ARG A 8 18.856 6.569 -4.447 1.00 3.54 C ATOM 112 CD ARG A 8 18.805 5.120 -4.933 1.00 21.31 C ATOM 113 NE ARG A 8 18.437 4.223 -3.814 1.00 53.44 N ATOM 114 CZ ARG A 8 18.717 2.903 -3.778 1.00 41.33 C ATOM 115 NH1 ARG A 8 19.373 2.314 -4.801 1.00 12.02 N ATOM 116 NH2 ARG A 8 18.340 2.197 -2.728 1.00 44.45 N ATOM 0 H ARG A 8 15.941 5.257 -3.285 1.00 42.12 H new ATOM 0 HA ARG A 8 18.120 6.574 -2.073 1.00 2.54 H new ATOM 0 HB2 ARG A 8 16.711 6.573 -4.671 1.00 21.11 H new ATOM 0 HB3 ARG A 8 17.386 8.135 -4.252 1.00 21.11 H new ATOM 0 HG2 ARG A 8 19.265 7.205 -5.232 1.00 3.54 H new ATOM 0 HG3 ARG A 8 19.527 6.646 -3.592 1.00 3.54 H new ATOM 0 HD2 ARG A 8 18.079 5.024 -5.741 1.00 21.31 H new ATOM 0 HD3 ARG A 8 19.774 4.830 -5.339 1.00 21.31 H new ATOM 0 HE ARG A 8 17.941 4.628 -3.020 1.00 53.44 H new ATOM 0 HH11 ARG A 8 19.661 2.867 -5.608 1.00 12.02 H new ATOM 0 HH12 ARG A 8 19.581 1.316 -4.766 1.00 12.02 H new ATOM 0 HH21 ARG A 8 17.845 2.650 -1.960 1.00 44.45 H new ATOM 0 HH22 ARG A 8 18.544 1.198 -2.685 1.00 44.45 H new ATOM 129 N GLY A 9 15.247 7.902 -1.657 1.00 5.53 N ATOM 130 CA GLY A 9 14.504 8.998 -1.058 1.00 4.14 C ATOM 131 C GLY A 9 14.233 8.731 0.424 1.00 31.13 C ATOM 132 O GLY A 9 14.163 9.663 1.224 1.00 31.31 O ATOM 0 H GLY A 9 14.701 7.056 -1.822 1.00 5.53 H new ATOM 0 HA2 GLY A 9 15.066 9.926 -1.167 1.00 4.14 H new ATOM 0 HA3 GLY A 9 13.560 9.133 -1.585 1.00 4.14 H new ATOM 136 N VAL A 10 14.087 7.454 0.745 1.00 25.35 N ATOM 137 CA VAL A 10 13.825 7.052 2.117 1.00 2.21 C ATOM 138 C VAL A 10 15.053 7.358 2.977 1.00 23.30 C ATOM 139 O VAL A 10 14.936 7.971 4.037 1.00 44.13 O ATOM 140 CB VAL A 10 13.416 5.579 2.162 1.00 73.42 C ATOM 141 CG1 VAL A 10 14.637 4.676 2.346 1.00 31.40 C ATOM 142 CG2 VAL A 10 12.380 5.331 3.260 1.00 75.42 C ATOM 0 H VAL A 10 14.145 6.684 0.079 1.00 25.35 H new ATOM 0 HA VAL A 10 12.990 7.620 2.528 1.00 2.21 H new ATOM 0 HB VAL A 10 12.957 5.330 1.206 1.00 73.42 H new ATOM 0 HG11 VAL A 10 14.318 3.634 2.375 1.00 31.40 H new ATOM 0 HG12 VAL A 10 15.326 4.822 1.514 1.00 31.40 H new ATOM 0 HG13 VAL A 10 15.138 4.928 3.281 1.00 31.40 H new ATOM 0 HG21 VAL A 10 12.106 4.276 3.270 1.00 75.42 H new ATOM 0 HG22 VAL A 10 12.802 5.606 4.227 1.00 75.42 H new ATOM 0 HG23 VAL A 10 11.493 5.934 3.066 1.00 75.42 H new ATOM 152 N ARG A 11 16.203 6.916 2.489 1.00 72.34 N ATOM 153 CA ARG A 11 17.451 7.134 3.199 1.00 3.22 C ATOM 154 C ARG A 11 17.795 8.625 3.222 1.00 63.10 C ATOM 155 O ARG A 11 18.251 9.145 4.239 1.00 23.11 O ATOM 156 CB ARG A 11 18.599 6.363 2.545 1.00 25.13 C ATOM 157 CG ARG A 11 18.825 6.831 1.106 1.00 1.12 C ATOM 158 CD ARG A 11 19.480 5.731 0.268 1.00 3.42 C ATOM 159 NE ARG A 11 20.581 6.300 -0.542 1.00 13.03 N ATOM 160 CZ ARG A 11 21.581 5.569 -1.079 1.00 55.43 C ATOM 161 NH1 ARG A 11 21.627 4.233 -0.897 1.00 74.51 N ATOM 162 NH2 ARG A 11 22.512 6.182 -1.786 1.00 24.33 N ATOM 0 H ARG A 11 16.296 6.408 1.610 1.00 72.34 H new ATOM 0 HA ARG A 11 17.320 6.772 4.219 1.00 3.22 H new ATOM 0 HB2 ARG A 11 19.512 6.503 3.124 1.00 25.13 H new ATOM 0 HB3 ARG A 11 18.376 5.296 2.553 1.00 25.13 H new ATOM 0 HG2 ARG A 11 17.873 7.116 0.659 1.00 1.12 H new ATOM 0 HG3 ARG A 11 19.456 7.720 1.104 1.00 1.12 H new ATOM 0 HD2 ARG A 11 19.865 4.946 0.919 1.00 3.42 H new ATOM 0 HD3 ARG A 11 18.739 5.269 -0.384 1.00 3.42 H new ATOM 0 HE ARG A 11 20.584 7.307 -0.704 1.00 13.03 H new ATOM 0 HH11 ARG A 11 20.903 3.768 -0.350 1.00 74.51 H new ATOM 0 HH12 ARG A 11 22.386 3.688 -1.306 1.00 74.51 H new ATOM 0 HH21 ARG A 11 22.469 7.192 -1.919 1.00 24.33 H new ATOM 0 HH22 ARG A 11 23.275 5.645 -2.199 1.00 24.33 H new ATOM 175 N ASN A 12 17.564 9.270 2.088 1.00 15.44 N ATOM 176 CA ASN A 12 17.843 10.691 1.965 1.00 1.05 C ATOM 177 C ASN A 12 17.019 11.460 3.000 1.00 54.03 C ATOM 178 O ASN A 12 17.361 12.586 3.359 1.00 34.40 O ATOM 179 CB ASN A 12 17.462 11.209 0.577 1.00 3.23 C ATOM 180 CG ASN A 12 18.675 11.219 -0.356 1.00 12.32 C ATOM 181 OD1 ASN A 12 19.187 10.015 -0.590 1.00 54.40 O flip ATOM 182 ND2 ASN A 12 19.116 12.252 -0.832 1.00 25.43 N flip ATOM 0 H ASN A 12 17.187 8.835 1.246 1.00 15.44 H new ATOM 0 HA ASN A 12 18.911 10.840 2.125 1.00 1.05 H new ATOM 0 HB2 ASN A 12 16.678 10.582 0.153 1.00 3.23 H new ATOM 0 HB3 ASN A 12 17.054 12.216 0.660 1.00 3.23 H new ATOM 0 HD21 ASN A 12 18.675 13.145 -0.611 1.00 25.43 H new ATOM 0 HD22 ASN A 12 19.926 12.223 -1.451 1.00 25.43 H new ATOM 189 N ASN A 13 15.948 10.822 3.449 1.00 22.33 N ATOM 190 CA ASN A 13 15.072 11.432 4.435 1.00 22.42 C ATOM 191 C ASN A 13 15.549 11.053 5.839 1.00 61.23 C ATOM 192 O ASN A 13 15.159 11.681 6.821 1.00 12.15 O ATOM 193 CB ASN A 13 13.634 10.936 4.275 1.00 14.30 C ATOM 194 CG ASN A 13 12.900 11.724 3.188 1.00 42.24 C ATOM 195 OD1 ASN A 13 13.661 12.042 2.144 1.00 40.03 O flip ATOM 196 ND2 ASN A 13 11.722 12.024 3.290 1.00 74.43 N flip ATOM 0 H ASN A 13 15.667 9.889 3.148 1.00 22.33 H new ATOM 0 HA ASN A 13 15.100 12.512 4.289 1.00 22.42 H new ATOM 0 HB2 ASN A 13 13.637 9.876 4.021 1.00 14.30 H new ATOM 0 HB3 ASN A 13 13.104 11.035 5.222 1.00 14.30 H new ATOM 0 HD21 ASN A 13 11.195 11.748 4.119 1.00 74.43 H new ATOM 0 HD22 ASN A 13 11.264 12.551 2.546 1.00 74.43 H new ATOM 203 N TYR A 14 16.386 10.027 5.888 1.00 44.23 N ATOM 204 CA TYR A 14 16.921 9.557 7.155 1.00 53.14 C ATOM 205 C TYR A 14 18.098 10.423 7.608 1.00 20.21 C ATOM 206 O TYR A 14 18.189 10.790 8.779 1.00 75.14 O ATOM 207 CB TYR A 14 17.419 8.133 6.900 1.00 54.12 C ATOM 208 CG TYR A 14 18.925 7.955 7.101 1.00 12.12 C ATOM 209 CD1 TYR A 14 19.487 8.181 8.341 1.00 34.34 C ATOM 210 CD2 TYR A 14 19.722 7.569 6.043 1.00 72.04 C ATOM 211 CE1 TYR A 14 20.904 8.013 8.531 1.00 42.21 C ATOM 212 CE2 TYR A 14 21.139 7.401 6.232 1.00 4.51 C ATOM 213 CZ TYR A 14 21.661 7.632 7.467 1.00 74.11 C ATOM 214 OH TYR A 14 22.999 7.474 7.646 1.00 65.21 O ATOM 0 H TYR A 14 16.707 9.508 5.071 1.00 44.23 H new ATOM 0 HA TYR A 14 16.159 9.600 7.933 1.00 53.14 H new ATOM 0 HB2 TYR A 14 16.891 7.450 7.565 1.00 54.12 H new ATOM 0 HB3 TYR A 14 17.163 7.847 5.880 1.00 54.12 H new ATOM 0 HD1 TYR A 14 18.863 8.484 9.169 1.00 34.34 H new ATOM 0 HD2 TYR A 14 19.282 7.393 5.072 1.00 72.04 H new ATOM 0 HE1 TYR A 14 21.356 8.186 9.497 1.00 42.21 H new ATOM 0 HE2 TYR A 14 21.773 7.098 5.412 1.00 4.51 H new ATOM 0 HH TYR A 14 23.412 7.199 6.801 1.00 65.21 H new ATOM 224 N LYS A 15 18.971 10.724 6.658 1.00 75.24 N ATOM 225 CA LYS A 15 20.138 11.539 6.945 1.00 43.43 C ATOM 226 C LYS A 15 19.688 12.880 7.530 1.00 72.54 C ATOM 227 O LYS A 15 20.476 13.583 8.159 1.00 25.54 O ATOM 228 CB LYS A 15 21.016 11.676 5.699 1.00 51.12 C ATOM 229 CG LYS A 15 20.165 11.947 4.456 1.00 4.22 C ATOM 230 CD LYS A 15 20.724 13.126 3.656 1.00 71.41 C ATOM 231 CE LYS A 15 19.947 14.409 3.955 1.00 75.00 C ATOM 232 NZ LYS A 15 19.648 15.138 2.702 1.00 71.10 N ATOM 0 H LYS A 15 18.893 10.418 5.688 1.00 75.24 H new ATOM 0 HA LYS A 15 20.763 11.057 7.696 1.00 43.43 H new ATOM 0 HB2 LYS A 15 21.729 12.488 5.840 1.00 51.12 H new ATOM 0 HB3 LYS A 15 21.595 10.764 5.556 1.00 51.12 H new ATOM 0 HG2 LYS A 15 20.138 11.057 3.828 1.00 4.22 H new ATOM 0 HG3 LYS A 15 19.138 12.159 4.753 1.00 4.22 H new ATOM 0 HD2 LYS A 15 21.777 13.269 3.900 1.00 71.41 H new ATOM 0 HD3 LYS A 15 20.671 12.905 2.590 1.00 71.41 H new ATOM 0 HE2 LYS A 15 19.019 14.167 4.472 1.00 75.00 H new ATOM 0 HE3 LYS A 15 20.527 15.045 4.623 1.00 75.00 H new ATOM 0 HZ1 LYS A 15 19.120 16.006 2.923 1.00 71.10 H new ATOM 0 HZ2 LYS A 15 20.538 15.386 2.224 1.00 71.10 H new ATOM 0 HZ3 LYS A 15 19.076 14.535 2.077 1.00 71.10 H new ATOM 245 N SER A 16 18.421 13.193 7.300 1.00 21.14 N ATOM 246 CA SER A 16 17.856 14.436 7.797 1.00 41.22 C ATOM 247 C SER A 16 17.644 14.348 9.309 1.00 21.54 C ATOM 248 O SER A 16 18.076 15.227 10.053 1.00 14.20 O ATOM 249 CB SER A 16 16.537 14.761 7.094 1.00 75.20 C ATOM 250 OG SER A 16 16.696 15.767 6.097 1.00 12.05 O ATOM 0 H SER A 16 17.770 12.608 6.776 1.00 21.14 H new ATOM 0 HA SER A 16 18.559 15.241 7.582 1.00 41.22 H new ATOM 0 HB2 SER A 16 16.138 13.856 6.635 1.00 75.20 H new ATOM 0 HB3 SER A 16 15.806 15.094 7.831 1.00 75.20 H new ATOM 0 HG SER A 16 15.832 15.944 5.671 1.00 12.05 H new ATOM 256 N ALA A 17 16.979 13.277 9.720 1.00 45.42 N ATOM 257 CA ALA A 17 16.705 13.062 11.130 1.00 11.33 C ATOM 258 C ALA A 17 18.026 12.879 11.880 1.00 13.35 C ATOM 259 O ALA A 17 18.057 12.924 13.109 1.00 22.13 O ATOM 260 CB ALA A 17 15.772 11.861 11.291 1.00 34.44 C ATOM 0 H ALA A 17 16.622 12.549 9.100 1.00 45.42 H new ATOM 0 HA ALA A 17 16.200 13.927 11.559 1.00 11.33 H new ATOM 0 HB1 ALA A 17 15.566 11.699 12.349 1.00 34.44 H new ATOM 0 HB2 ALA A 17 14.837 12.053 10.765 1.00 34.44 H new ATOM 0 HB3 ALA A 17 16.247 10.973 10.874 1.00 34.44 H new ATOM 266 N VAL A 18 19.084 12.677 11.110 1.00 42.44 N ATOM 267 CA VAL A 18 20.404 12.488 11.686 1.00 65.52 C ATOM 268 C VAL A 18 20.969 13.844 12.114 1.00 63.45 C ATOM 269 O VAL A 18 21.749 13.924 13.062 1.00 55.32 O ATOM 270 CB VAL A 18 21.307 11.750 10.695 1.00 71.24 C ATOM 271 CG1 VAL A 18 22.782 12.045 10.972 1.00 43.12 C ATOM 272 CG2 VAL A 18 21.035 10.244 10.721 1.00 54.52 C ATOM 0 H VAL A 18 19.054 12.640 10.091 1.00 42.44 H new ATOM 0 HA VAL A 18 20.345 11.865 12.578 1.00 65.52 H new ATOM 0 HB VAL A 18 21.074 12.115 9.695 1.00 71.24 H new ATOM 0 HG11 VAL A 18 23.402 11.508 10.254 1.00 43.12 H new ATOM 0 HG12 VAL A 18 22.963 13.116 10.878 1.00 43.12 H new ATOM 0 HG13 VAL A 18 23.034 11.721 11.982 1.00 43.12 H new ATOM 0 HG21 VAL A 18 21.690 9.744 10.008 1.00 54.52 H new ATOM 0 HG22 VAL A 18 21.226 9.857 11.722 1.00 54.52 H new ATOM 0 HG23 VAL A 18 19.995 10.057 10.452 1.00 54.52 H new ATOM 282 N GLY A 19 20.554 14.875 11.393 1.00 2.34 N ATOM 283 CA GLY A 19 21.009 16.224 11.687 1.00 60.15 C ATOM 284 C GLY A 19 20.709 16.600 13.139 1.00 41.21 C ATOM 285 O GLY A 19 21.616 16.945 13.895 1.00 63.43 O ATOM 0 H GLY A 19 19.908 14.804 10.607 1.00 2.34 H new ATOM 0 HA2 GLY A 19 22.081 16.298 11.502 1.00 60.15 H new ATOM 0 HA3 GLY A 19 20.520 16.931 11.016 1.00 60.15 H new ATOM 289 N PRO A 20 19.399 16.520 13.495 1.00 60.52 N ATOM 290 CA PRO A 20 18.968 16.847 14.843 1.00 2.51 C ATOM 291 C PRO A 20 19.339 15.733 15.824 1.00 50.03 C ATOM 292 O PRO A 20 19.490 15.978 17.020 1.00 40.35 O ATOM 293 CB PRO A 20 17.468 17.068 14.734 1.00 3.11 C ATOM 294 CG PRO A 20 17.043 16.405 13.434 1.00 32.23 C ATOM 295 CD PRO A 20 18.297 16.115 12.626 1.00 2.43 C ATOM 0 HA PRO A 20 19.460 17.736 15.238 1.00 2.51 H new ATOM 0 HB2 PRO A 20 16.946 16.630 15.585 1.00 3.11 H new ATOM 0 HB3 PRO A 20 17.229 18.132 14.726 1.00 3.11 H new ATOM 0 HG2 PRO A 20 16.498 15.483 13.636 1.00 32.23 H new ATOM 0 HG3 PRO A 20 16.371 17.057 12.875 1.00 32.23 H new ATOM 0 HD2 PRO A 20 18.365 15.059 12.366 1.00 2.43 H new ATOM 0 HD3 PRO A 20 18.304 16.675 11.691 1.00 2.43 H new ATOM 303 N ALA A 21 19.475 14.532 15.281 1.00 41.11 N ATOM 304 CA ALA A 21 19.826 13.379 16.093 1.00 54.21 C ATOM 305 C ALA A 21 21.116 13.675 16.860 1.00 32.53 C ATOM 306 O ALA A 21 21.374 13.073 17.902 1.00 41.50 O ATOM 307 CB ALA A 21 19.949 12.144 15.199 1.00 33.50 C ATOM 0 H ALA A 21 19.348 14.332 14.289 1.00 41.11 H new ATOM 0 HA ALA A 21 19.046 13.174 16.827 1.00 54.21 H new ATOM 0 HB1 ALA A 21 20.212 11.279 15.808 1.00 33.50 H new ATOM 0 HB2 ALA A 21 18.998 11.960 14.699 1.00 33.50 H new ATOM 0 HB3 ALA A 21 20.725 12.312 14.452 1.00 33.50 H new ATOM 313 N ASP A 22 21.892 14.600 16.316 1.00 53.21 N ATOM 314 CA ASP A 22 23.149 14.983 16.936 1.00 32.43 C ATOM 315 C ASP A 22 22.863 15.840 18.171 1.00 21.20 C ATOM 316 O ASP A 22 23.624 15.815 19.138 1.00 55.55 O ATOM 317 CB ASP A 22 24.008 15.808 15.976 1.00 21.35 C ATOM 318 CG ASP A 22 25.017 16.740 16.650 1.00 20.14 C ATOM 319 OD1 ASP A 22 24.771 17.946 16.800 1.00 44.13 O ATOM 320 OD2 ASP A 22 26.110 16.173 17.036 1.00 50.24 O ATOM 0 H ASP A 22 21.675 15.096 15.452 1.00 53.21 H new ATOM 0 HA ASP A 22 23.684 14.072 17.205 1.00 32.43 H new ATOM 0 HB2 ASP A 22 24.548 15.127 15.319 1.00 21.35 H new ATOM 0 HB3 ASP A 22 23.350 16.405 15.345 1.00 21.35 H new ATOM 326 N TRP A 23 21.765 16.577 18.099 1.00 51.44 N ATOM 327 CA TRP A 23 21.369 17.441 19.198 1.00 23.35 C ATOM 328 C TRP A 23 20.859 16.554 20.336 1.00 72.42 C ATOM 329 O TRP A 23 21.314 16.672 21.472 1.00 12.24 O ATOM 330 CB TRP A 23 20.340 18.476 18.740 1.00 5.11 C ATOM 331 CG TRP A 23 18.888 18.015 18.881 1.00 4.21 C ATOM 332 CD1 TRP A 23 17.994 17.797 17.908 1.00 72.25 C ATOM 333 CD2 TRP A 23 18.195 17.723 20.113 1.00 72.15 C ATOM 334 NE1 TRP A 23 16.779 17.387 18.419 1.00 24.01 N ATOM 335 CE2 TRP A 23 16.906 17.341 19.803 1.00 74.54 C ATOM 336 CE3 TRP A 23 18.642 17.780 21.444 1.00 21.32 C ATOM 337 CZ2 TRP A 23 15.958 16.985 20.770 1.00 52.51 C ATOM 338 CZ3 TRP A 23 17.683 17.422 22.399 1.00 32.12 C ATOM 339 CH2 TRP A 23 16.381 17.035 22.104 1.00 70.25 C ATOM 0 H TRP A 23 21.136 16.594 17.296 1.00 51.44 H new ATOM 0 HA TRP A 23 22.220 18.018 19.560 1.00 23.35 H new ATOM 0 HB2 TRP A 23 20.478 19.390 19.317 1.00 5.11 H new ATOM 0 HB3 TRP A 23 20.531 18.726 17.696 1.00 5.11 H new ATOM 0 HD1 TRP A 23 18.198 17.926 16.855 1.00 72.25 H new ATOM 0 HE1 TRP A 23 15.943 17.160 17.881 1.00 24.01 H new ATOM 0 HE3 TRP A 23 19.646 18.077 21.709 1.00 21.32 H new ATOM 0 HZ2 TRP A 23 14.955 16.688 20.502 1.00 52.51 H new ATOM 0 HZ3 TRP A 23 17.975 17.448 23.438 1.00 32.12 H new ATOM 0 HH2 TRP A 23 15.699 16.774 22.900 1.00 70.25 H new ATOM 350 N VAL A 24 19.921 15.685 19.990 1.00 75.50 N ATOM 351 CA VAL A 24 19.343 14.778 20.968 1.00 63.23 C ATOM 352 C VAL A 24 20.459 13.958 21.618 1.00 65.44 C ATOM 353 O VAL A 24 20.567 13.910 22.842 1.00 70.40 O ATOM 354 CB VAL A 24 18.271 13.910 20.307 1.00 74.40 C ATOM 355 CG1 VAL A 24 18.722 12.450 20.221 1.00 4.44 C ATOM 356 CG2 VAL A 24 16.937 14.028 21.047 1.00 53.30 C ATOM 0 H VAL A 24 19.546 15.589 19.046 1.00 75.50 H new ATOM 0 HA VAL A 24 18.846 15.337 21.761 1.00 63.23 H new ATOM 0 HB VAL A 24 18.125 14.276 19.291 1.00 74.40 H new ATOM 0 HG11 VAL A 24 17.941 11.855 19.747 1.00 4.44 H new ATOM 0 HG12 VAL A 24 19.636 12.386 19.630 1.00 4.44 H new ATOM 0 HG13 VAL A 24 18.911 12.068 21.224 1.00 4.44 H new ATOM 0 HG21 VAL A 24 16.192 13.401 20.557 1.00 53.30 H new ATOM 0 HG22 VAL A 24 17.063 13.701 22.079 1.00 53.30 H new ATOM 0 HG23 VAL A 24 16.604 15.066 21.033 1.00 53.30 H new ATOM 366 N ILE A 25 21.262 13.333 20.769 1.00 61.23 N ATOM 367 CA ILE A 25 22.366 12.517 21.245 1.00 3.10 C ATOM 368 C ILE A 25 23.321 13.387 22.065 1.00 13.23 C ATOM 369 O ILE A 25 23.913 12.919 23.036 1.00 5.53 O ATOM 370 CB ILE A 25 23.042 11.795 20.077 1.00 11.43 C ATOM 371 CG1 ILE A 25 23.512 10.400 20.494 1.00 44.25 C ATOM 372 CG2 ILE A 25 24.182 12.636 19.499 1.00 0.00 C ATOM 373 CD1 ILE A 25 23.527 9.447 19.297 1.00 73.21 C ATOM 0 H ILE A 25 21.170 13.375 19.754 1.00 61.23 H new ATOM 0 HA ILE A 25 22.001 11.732 21.907 1.00 3.10 H new ATOM 0 HB ILE A 25 22.306 11.663 19.284 1.00 11.43 H new ATOM 0 HG12 ILE A 25 24.511 10.463 20.926 1.00 44.25 H new ATOM 0 HG13 ILE A 25 22.854 10.007 21.269 1.00 44.25 H new ATOM 0 HG21 ILE A 25 24.646 12.100 18.671 1.00 0.00 H new ATOM 0 HG22 ILE A 25 23.787 13.587 19.141 1.00 0.00 H new ATOM 0 HG23 ILE A 25 24.926 12.821 20.273 1.00 0.00 H new ATOM 0 HD11 ILE A 25 23.865 8.462 19.620 1.00 73.21 H new ATOM 0 HD12 ILE A 25 22.522 9.368 18.882 1.00 73.21 H new ATOM 0 HD13 ILE A 25 24.205 9.831 18.535 1.00 73.21 H new ATOM 385 N SER A 26 23.440 14.638 21.644 1.00 33.15 N ATOM 386 CA SER A 26 24.312 15.578 22.328 1.00 61.30 C ATOM 387 C SER A 26 23.774 15.866 23.731 1.00 52.12 C ATOM 388 O SER A 26 24.533 15.893 24.698 1.00 65.32 O ATOM 389 CB SER A 26 24.450 16.878 21.534 1.00 13.54 C ATOM 390 OG SER A 26 24.936 17.948 22.342 1.00 74.51 O ATOM 0 H SER A 26 22.947 15.022 20.838 1.00 33.15 H new ATOM 0 HA SER A 26 25.301 15.129 22.412 1.00 61.30 H new ATOM 0 HB2 SER A 26 25.128 16.720 20.695 1.00 13.54 H new ATOM 0 HB3 SER A 26 23.482 17.151 21.114 1.00 13.54 H new ATOM 0 HG SER A 26 25.012 18.760 21.799 1.00 74.51 H new ATOM 396 N ALA A 27 22.467 16.075 23.797 1.00 1.01 N ATOM 397 CA ALA A 27 21.818 16.361 25.065 1.00 22.55 C ATOM 398 C ALA A 27 21.810 15.095 25.926 1.00 43.25 C ATOM 399 O ALA A 27 21.843 15.174 27.153 1.00 54.24 O ATOM 400 CB ALA A 27 20.410 16.900 24.808 1.00 34.35 C ATOM 0 H ALA A 27 21.840 16.052 22.993 1.00 1.01 H new ATOM 0 HA ALA A 27 22.366 17.128 25.612 1.00 22.55 H new ATOM 0 HB1 ALA A 27 19.923 17.114 25.759 1.00 34.35 H new ATOM 0 HB2 ALA A 27 20.473 17.814 24.218 1.00 34.35 H new ATOM 0 HB3 ALA A 27 19.829 16.156 24.263 1.00 34.35 H new ATOM 406 N VAL A 28 21.767 13.958 25.248 1.00 63.33 N ATOM 407 CA VAL A 28 21.755 12.677 25.934 1.00 12.24 C ATOM 408 C VAL A 28 23.053 12.516 26.728 1.00 51.30 C ATOM 409 O VAL A 28 23.023 12.217 27.921 1.00 55.33 O ATOM 410 CB VAL A 28 21.524 11.547 24.930 1.00 63.35 C ATOM 411 CG1 VAL A 28 21.622 10.180 25.610 1.00 24.10 C ATOM 412 CG2 VAL A 28 20.179 11.710 24.219 1.00 2.41 C ATOM 0 H VAL A 28 21.740 13.897 24.230 1.00 63.33 H new ATOM 0 HA VAL A 28 20.931 12.633 26.646 1.00 12.24 H new ATOM 0 HB VAL A 28 22.310 11.604 24.177 1.00 63.35 H new ATOM 0 HG11 VAL A 28 21.454 9.394 24.873 1.00 24.10 H new ATOM 0 HG12 VAL A 28 22.613 10.061 26.047 1.00 24.10 H new ATOM 0 HG13 VAL A 28 20.869 10.109 26.395 1.00 24.10 H new ATOM 0 HG21 VAL A 28 20.040 10.893 23.511 1.00 2.41 H new ATOM 0 HG22 VAL A 28 19.374 11.693 24.954 1.00 2.41 H new ATOM 0 HG23 VAL A 28 20.163 12.660 23.685 1.00 2.41 H new ATOM 422 N ARG A 29 24.163 12.722 26.034 1.00 74.21 N ATOM 423 CA ARG A 29 25.469 12.603 26.659 1.00 40.21 C ATOM 424 C ARG A 29 25.701 13.763 27.629 1.00 15.42 C ATOM 425 O ARG A 29 26.456 13.632 28.591 1.00 70.41 O ATOM 426 CB ARG A 29 26.583 12.595 25.610 1.00 73.12 C ATOM 427 CG ARG A 29 27.060 14.016 25.306 1.00 43.31 C ATOM 428 CD ARG A 29 27.651 14.107 23.897 1.00 33.13 C ATOM 429 NE ARG A 29 28.031 12.759 23.420 1.00 32.41 N ATOM 430 CZ ARG A 29 29.248 12.205 23.605 1.00 3.53 C ATOM 431 NH1 ARG A 29 30.216 12.882 24.260 1.00 33.03 N ATOM 432 NH2 ARG A 29 29.479 10.993 23.136 1.00 14.33 N ATOM 0 H ARG A 29 24.184 12.971 25.045 1.00 74.21 H new ATOM 0 HA ARG A 29 25.491 11.659 27.204 1.00 40.21 H new ATOM 0 HB2 ARG A 29 27.420 11.995 25.968 1.00 73.12 H new ATOM 0 HB3 ARG A 29 26.222 12.125 24.695 1.00 73.12 H new ATOM 0 HG2 ARG A 29 26.226 14.711 25.400 1.00 43.31 H new ATOM 0 HG3 ARG A 29 27.809 14.316 26.039 1.00 43.31 H new ATOM 0 HD2 ARG A 29 26.924 14.551 23.217 1.00 33.13 H new ATOM 0 HD3 ARG A 29 28.524 14.760 23.901 1.00 33.13 H new ATOM 0 HE ARG A 29 27.329 12.214 22.920 1.00 32.41 H new ATOM 0 HH11 ARG A 29 30.030 13.819 24.619 1.00 33.03 H new ATOM 0 HH12 ARG A 29 31.133 12.457 24.396 1.00 33.03 H new ATOM 0 HH21 ARG A 29 28.743 10.489 22.642 1.00 14.33 H new ATOM 0 HH22 ARG A 29 30.394 10.561 23.268 1.00 14.33 H new ATOM 445 N GLY A 30 25.036 14.874 27.343 1.00 23.52 N ATOM 446 CA GLY A 30 25.160 16.056 28.179 1.00 63.04 C ATOM 447 C GLY A 30 24.380 15.889 29.484 1.00 5.04 C ATOM 448 O GLY A 30 24.801 16.382 30.530 1.00 30.20 O ATOM 0 H GLY A 30 24.410 14.980 26.544 1.00 23.52 H new ATOM 0 HA2 GLY A 30 26.211 16.240 28.401 1.00 63.04 H new ATOM 0 HA3 GLY A 30 24.790 16.928 27.639 1.00 63.04 H new ATOM 452 N PHE A 31 23.258 15.192 29.381 1.00 2.42 N ATOM 453 CA PHE A 31 22.416 14.954 30.541 1.00 11.30 C ATOM 454 C PHE A 31 22.982 13.827 31.408 1.00 52.53 C ATOM 455 O PHE A 31 22.746 13.790 32.614 1.00 24.34 O ATOM 456 CB PHE A 31 21.041 14.537 30.017 1.00 74.23 C ATOM 457 CG PHE A 31 20.368 13.437 30.841 1.00 11.32 C ATOM 458 CD1 PHE A 31 19.650 13.762 31.950 1.00 71.53 C ATOM 459 CD2 PHE A 31 20.488 12.136 30.465 1.00 32.33 C ATOM 460 CE1 PHE A 31 19.026 12.741 32.715 1.00 55.12 C ATOM 461 CE2 PHE A 31 19.863 11.115 31.230 1.00 5.43 C ATOM 462 CZ PHE A 31 19.145 11.440 32.339 1.00 65.41 C ATOM 0 H PHE A 31 22.912 14.784 28.512 1.00 2.42 H new ATOM 0 HA PHE A 31 22.362 15.854 31.153 1.00 11.30 H new ATOM 0 HB2 PHE A 31 20.391 15.411 29.997 1.00 74.23 H new ATOM 0 HB3 PHE A 31 21.145 14.194 28.988 1.00 74.23 H new ATOM 0 HD1 PHE A 31 19.555 14.796 32.248 1.00 71.53 H new ATOM 0 HD2 PHE A 31 21.058 11.879 29.585 1.00 32.33 H new ATOM 0 HE1 PHE A 31 18.457 12.998 33.596 1.00 55.12 H new ATOM 0 HE2 PHE A 31 19.958 10.081 30.931 1.00 5.43 H new ATOM 0 HZ PHE A 31 18.669 10.664 32.921 1.00 65.41 H new ATOM 472 N ILE A 32 23.717 12.937 30.758 1.00 2.13 N ATOM 473 CA ILE A 32 24.319 11.812 31.455 1.00 55.34 C ATOM 474 C ILE A 32 25.209 12.334 32.584 1.00 14.33 C ATOM 475 O ILE A 32 25.209 11.783 33.684 1.00 12.41 O ATOM 476 CB ILE A 32 25.049 10.900 30.468 1.00 62.25 C ATOM 477 CG1 ILE A 32 24.841 9.427 30.825 1.00 21.23 C ATOM 478 CG2 ILE A 32 26.533 11.264 30.379 1.00 14.11 C ATOM 479 CD1 ILE A 32 24.575 8.591 29.572 1.00 33.51 C ATOM 0 H ILE A 32 23.910 12.971 29.757 1.00 2.13 H new ATOM 0 HA ILE A 32 23.549 11.193 31.916 1.00 55.34 H new ATOM 0 HB ILE A 32 24.619 11.055 29.478 1.00 62.25 H new ATOM 0 HG12 ILE A 32 25.723 9.046 31.340 1.00 21.23 H new ATOM 0 HG13 ILE A 32 24.003 9.331 31.515 1.00 21.23 H new ATOM 0 HG21 ILE A 32 27.029 10.600 29.670 1.00 14.11 H new ATOM 0 HG22 ILE A 32 26.635 12.296 30.042 1.00 14.11 H new ATOM 0 HG23 ILE A 32 26.994 11.156 31.361 1.00 14.11 H new ATOM 0 HD11 ILE A 32 24.431 7.548 29.854 1.00 33.51 H new ATOM 0 HD12 ILE A 32 23.679 8.959 29.073 1.00 33.51 H new ATOM 0 HD13 ILE A 32 25.426 8.669 28.895 1.00 33.51 H new ATOM 491 N HIS A 33 25.946 13.391 32.274 1.00 75.41 N ATOM 492 CA HIS A 33 26.838 13.993 33.249 1.00 2.14 C ATOM 493 C HIS A 33 26.049 14.949 34.146 1.00 33.32 C ATOM 494 O HIS A 33 26.540 15.375 35.190 1.00 20.43 O ATOM 495 CB HIS A 33 28.022 14.672 32.557 1.00 74.45 C ATOM 496 CG HIS A 33 27.646 15.900 31.762 1.00 61.43 C ATOM 497 ND1 HIS A 33 27.524 17.154 32.333 1.00 11.13 N ATOM 498 CD2 HIS A 33 27.369 16.052 30.435 1.00 14.11 C ATOM 499 CE1 HIS A 33 27.187 18.015 31.384 1.00 34.14 C ATOM 500 NE2 HIS A 33 27.090 17.330 30.209 1.00 43.02 N ATOM 0 H HIS A 33 25.943 13.846 31.361 1.00 75.41 H new ATOM 0 HA HIS A 33 27.261 13.217 33.887 1.00 2.14 H new ATOM 0 HB2 HIS A 33 28.759 14.951 33.310 1.00 74.45 H new ATOM 0 HB3 HIS A 33 28.502 13.954 31.892 1.00 74.45 H new ATOM 0 HD1 HIS A 33 27.669 17.378 33.318 1.00 11.13 H new ATOM 0 HD2 HIS A 33 27.376 15.266 29.694 1.00 14.11 H new ATOM 0 HE1 HIS A 33 27.019 19.073 31.518 1.00 34.14 H new ATOM 508 N GLY A 34 24.838 15.258 33.706 1.00 71.22 N ATOM 509 CA GLY A 34 23.975 16.155 34.455 1.00 4.34 C ATOM 510 C GLY A 34 23.490 17.310 33.577 1.00 75.11 C ATOM 511 O GLY A 34 22.310 17.382 33.237 1.00 34.01 O ATOM 0 H GLY A 34 24.434 14.903 32.839 1.00 71.22 H new ATOM 0 HA2 GLY A 34 23.118 15.603 34.841 1.00 4.34 H new ATOM 0 HA3 GLY A 34 24.514 16.550 35.316 1.00 4.34 H new TER 515 GLY A 34