USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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+ -148:sc= -1.03 (180deg=-3.73!) USER MOD Single : A 3 HIS : no HD1:sc= -2.9! K(o=-2.9!,f=-1.2) 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 : amide:sc= -2.42! K(o=-2.4!,f=-1.1) USER MOD Single : A 13 ASN : amide:sc= -3.1! K(o=-3.1!,f=-0.71) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0.501 (180deg=0.336) 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= -7.24! C(o=-7.2!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.422 2.522 0.357 1.00 54.44 N ATOM 2 CA VAL A 1 3.648 1.827 -0.657 1.00 73.54 C ATOM 3 C VAL A 1 4.449 0.629 -1.172 1.00 44.43 C ATOM 4 O VAL A 1 5.601 0.437 -0.786 1.00 63.22 O ATOM 5 CB VAL A 1 3.246 2.799 -1.768 1.00 51.21 C ATOM 6 CG1 VAL A 1 2.085 2.240 -2.593 1.00 62.01 C ATOM 7 CG2 VAL A 1 2.898 4.174 -1.194 1.00 22.14 C ATOM 0 H1 VAL A 1 3.779 2.938 1.060 1.00 54.44 H new ATOM 0 H2 VAL A 1 5.061 1.850 0.828 1.00 54.44 H new ATOM 0 H3 VAL A 1 4.982 3.276 -0.090 1.00 54.44 H new ATOM 0 HA VAL A 1 2.722 1.441 -0.231 1.00 73.54 H new ATOM 0 HB VAL A 1 4.101 2.920 -2.433 1.00 51.21 H new ATOM 0 HG11 VAL A 1 1.819 2.951 -3.376 1.00 62.01 H new ATOM 0 HG12 VAL A 1 2.383 1.295 -3.047 1.00 62.01 H new ATOM 0 HG13 VAL A 1 1.224 2.075 -1.945 1.00 62.01 H new ATOM 0 HG21 VAL A 1 2.616 4.846 -2.005 1.00 22.14 H new ATOM 0 HG22 VAL A 1 2.066 4.077 -0.497 1.00 22.14 H new ATOM 0 HG23 VAL A 1 3.764 4.580 -0.671 1.00 22.14 H new ATOM 17 N PHE A 2 3.808 -0.144 -2.036 1.00 43.01 N ATOM 18 CA PHE A 2 4.447 -1.317 -2.608 1.00 22.11 C ATOM 19 C PHE A 2 5.353 -0.932 -3.779 1.00 63.01 C ATOM 20 O PHE A 2 5.919 -1.800 -4.442 1.00 40.23 O ATOM 21 CB PHE A 2 3.331 -2.229 -3.121 1.00 31.25 C ATOM 22 CG PHE A 2 3.510 -3.702 -2.747 1.00 60.11 C ATOM 23 CD1 PHE A 2 4.558 -4.409 -3.250 1.00 12.41 C ATOM 24 CD2 PHE A 2 2.621 -4.305 -1.912 1.00 45.14 C ATOM 25 CE1 PHE A 2 4.724 -5.776 -2.903 1.00 51.54 C ATOM 26 CE2 PHE A 2 2.788 -5.672 -1.566 1.00 14.11 C ATOM 27 CZ PHE A 2 3.835 -6.378 -2.069 1.00 24.43 C ATOM 0 H PHE A 2 2.853 0.019 -2.354 1.00 43.01 H new ATOM 0 HA PHE A 2 5.062 -1.810 -1.855 1.00 22.11 H new ATOM 0 HB2 PHE A 2 2.378 -1.878 -2.726 1.00 31.25 H new ATOM 0 HB3 PHE A 2 3.277 -2.144 -4.206 1.00 31.25 H new ATOM 0 HD1 PHE A 2 5.264 -3.931 -3.913 1.00 12.41 H new ATOM 0 HD2 PHE A 2 1.789 -3.744 -1.513 1.00 45.14 H new ATOM 0 HE1 PHE A 2 5.556 -6.337 -3.302 1.00 51.54 H new ATOM 0 HE2 PHE A 2 2.083 -6.151 -0.903 1.00 14.11 H new ATOM 0 HZ PHE A 2 3.961 -7.418 -1.806 1.00 24.43 H new ATOM 37 N HIS A 3 5.463 0.370 -3.998 1.00 12.14 N ATOM 38 CA HIS A 3 6.291 0.881 -5.077 1.00 75.33 C ATOM 39 C HIS A 3 6.290 2.410 -5.045 1.00 12.40 C ATOM 40 O HIS A 3 7.318 3.041 -5.288 1.00 73.44 O ATOM 41 CB HIS A 3 5.836 0.316 -6.424 1.00 75.13 C ATOM 42 CG HIS A 3 6.328 1.101 -7.617 1.00 74.41 C ATOM 43 ND1 HIS A 3 7.014 0.516 -8.668 1.00 14.54 N ATOM 44 CD2 HIS A 3 6.225 2.428 -7.915 1.00 20.24 C ATOM 45 CE1 HIS A 3 7.307 1.459 -9.551 1.00 54.13 C ATOM 46 NE2 HIS A 3 6.818 2.643 -9.083 1.00 35.04 N ATOM 0 H HIS A 3 4.992 1.087 -3.446 1.00 12.14 H new ATOM 0 HA HIS A 3 7.320 0.550 -4.938 1.00 75.33 H new ATOM 0 HB2 HIS A 3 6.184 -0.713 -6.511 1.00 75.13 H new ATOM 0 HB3 HIS A 3 4.747 0.287 -6.445 1.00 75.13 H new ATOM 0 HD2 HIS A 3 5.743 3.177 -7.304 1.00 20.24 H new ATOM 0 HE1 HIS A 3 7.840 1.315 -10.479 1.00 54.13 H new ATOM 0 HE2 HIS A 3 6.895 3.545 -9.553 1.00 35.04 H new ATOM 54 N ALA A 4 5.124 2.963 -4.742 1.00 45.34 N ATOM 55 CA ALA A 4 4.976 4.407 -4.675 1.00 42.21 C ATOM 56 C ALA A 4 5.976 4.972 -3.664 1.00 31.43 C ATOM 57 O ALA A 4 6.320 6.151 -3.718 1.00 2.21 O ATOM 58 CB ALA A 4 3.529 4.756 -4.321 1.00 41.03 C ATOM 0 H ALA A 4 4.274 2.437 -4.540 1.00 45.34 H new ATOM 0 HA ALA A 4 5.194 4.860 -5.642 1.00 42.21 H new ATOM 0 HB1 ALA A 4 3.418 5.839 -4.271 1.00 41.03 H new ATOM 0 HB2 ALA A 4 2.861 4.358 -5.085 1.00 41.03 H new ATOM 0 HB3 ALA A 4 3.276 4.320 -3.355 1.00 41.03 H new ATOM 64 N TYR A 5 6.414 4.103 -2.765 1.00 32.44 N ATOM 65 CA TYR A 5 7.367 4.500 -1.742 1.00 62.44 C ATOM 66 C TYR A 5 8.676 4.983 -2.371 1.00 53.00 C ATOM 67 O TYR A 5 8.979 4.650 -3.516 1.00 15.41 O ATOM 68 CB TYR A 5 7.646 3.243 -0.915 1.00 43.14 C ATOM 69 CG TYR A 5 8.675 2.301 -1.543 1.00 70.43 C ATOM 70 CD1 TYR A 5 8.263 1.305 -2.405 1.00 73.32 C ATOM 71 CD2 TYR A 5 10.015 2.446 -1.248 1.00 3.40 C ATOM 72 CE1 TYR A 5 9.231 0.418 -2.996 1.00 71.42 C ATOM 73 CE2 TYR A 5 10.983 1.559 -1.839 1.00 45.30 C ATOM 74 CZ TYR A 5 10.544 0.589 -2.684 1.00 35.31 C ATOM 75 OH TYR A 5 11.458 -0.249 -3.242 1.00 71.11 O ATOM 0 H TYR A 5 6.127 3.125 -2.724 1.00 32.44 H new ATOM 0 HA TYR A 5 6.967 5.316 -1.140 1.00 62.44 H new ATOM 0 HB2 TYR A 5 7.997 3.541 0.073 1.00 43.14 H new ATOM 0 HB3 TYR A 5 6.712 2.700 -0.771 1.00 43.14 H new ATOM 0 HD1 TYR A 5 7.214 1.191 -2.636 1.00 73.32 H new ATOM 0 HD2 TYR A 5 10.338 3.225 -0.573 1.00 3.40 H new ATOM 0 HE1 TYR A 5 8.922 -0.366 -3.672 1.00 71.42 H new ATOM 0 HE2 TYR A 5 12.035 1.662 -1.616 1.00 45.30 H new ATOM 0 HH TYR A 5 12.355 -0.009 -2.930 1.00 71.11 H new ATOM 85 N SER A 6 9.416 5.760 -1.595 1.00 3.24 N ATOM 86 CA SER A 6 10.685 6.293 -2.061 1.00 62.30 C ATOM 87 C SER A 6 11.760 6.098 -0.990 1.00 21.33 C ATOM 88 O SER A 6 11.932 6.946 -0.116 1.00 33.03 O ATOM 89 CB SER A 6 10.561 7.774 -2.425 1.00 32.35 C ATOM 90 OG SER A 6 9.732 7.975 -3.566 1.00 50.31 O ATOM 0 H SER A 6 9.161 6.034 -0.646 1.00 3.24 H new ATOM 0 HA SER A 6 10.974 5.749 -2.960 1.00 62.30 H new ATOM 0 HB2 SER A 6 10.150 8.323 -1.577 1.00 32.35 H new ATOM 0 HB3 SER A 6 11.552 8.184 -2.620 1.00 32.35 H new ATOM 0 HG SER A 6 9.676 8.933 -3.765 1.00 50.31 H new ATOM 96 N ALA A 7 12.456 4.975 -1.093 1.00 32.13 N ATOM 97 CA ALA A 7 13.509 4.658 -0.144 1.00 23.54 C ATOM 98 C ALA A 7 14.575 5.754 -0.186 1.00 1.44 C ATOM 99 O ALA A 7 15.174 6.083 0.838 1.00 74.14 O ATOM 100 CB ALA A 7 14.083 3.275 -0.460 1.00 73.15 C ATOM 0 H ALA A 7 12.311 4.274 -1.819 1.00 32.13 H new ATOM 0 HA ALA A 7 13.112 4.622 0.871 1.00 23.54 H new ATOM 0 HB1 ALA A 7 14.873 3.038 0.252 1.00 73.15 H new ATOM 0 HB2 ALA A 7 13.293 2.528 -0.388 1.00 73.15 H new ATOM 0 HB3 ALA A 7 14.493 3.273 -1.470 1.00 73.15 H new ATOM 106 N ARG A 8 14.780 6.291 -1.380 1.00 32.33 N ATOM 107 CA ARG A 8 15.763 7.344 -1.569 1.00 21.25 C ATOM 108 C ARG A 8 15.345 8.603 -0.806 1.00 65.21 C ATOM 109 O ARG A 8 16.148 9.517 -0.624 1.00 11.04 O ATOM 110 CB ARG A 8 15.927 7.685 -3.051 1.00 62.50 C ATOM 111 CG ARG A 8 17.304 7.256 -3.563 1.00 32.40 C ATOM 112 CD ARG A 8 17.654 5.847 -3.079 1.00 4.11 C ATOM 113 NE ARG A 8 16.424 5.034 -2.953 1.00 50.30 N ATOM 114 CZ ARG A 8 15.832 4.393 -3.983 1.00 22.52 C ATOM 115 NH1 ARG A 8 16.355 4.464 -5.226 1.00 35.14 N ATOM 116 NH2 ARG A 8 14.735 3.694 -3.756 1.00 42.32 N ATOM 0 H ARG A 8 14.282 6.016 -2.226 1.00 32.33 H new ATOM 0 HA ARG A 8 16.716 6.981 -1.184 1.00 21.25 H new ATOM 0 HB2 ARG A 8 15.149 7.188 -3.630 1.00 62.50 H new ATOM 0 HB3 ARG A 8 15.798 8.757 -3.198 1.00 62.50 H new ATOM 0 HG2 ARG A 8 17.316 7.284 -4.653 1.00 32.40 H new ATOM 0 HG3 ARG A 8 18.060 7.961 -3.218 1.00 32.40 H new ATOM 0 HD2 ARG A 8 18.342 5.374 -3.779 1.00 4.11 H new ATOM 0 HD3 ARG A 8 18.164 5.900 -2.117 1.00 4.11 H new ATOM 0 HE ARG A 8 15.997 4.953 -2.030 1.00 50.30 H new ATOM 0 HH11 ARG A 8 17.204 5.005 -5.392 1.00 35.14 H new ATOM 0 HH12 ARG A 8 15.901 3.977 -5.999 1.00 35.14 H new ATOM 0 HH21 ARG A 8 14.348 3.645 -2.814 1.00 42.32 H new ATOM 0 HH22 ARG A 8 14.275 3.204 -4.523 1.00 42.32 H new ATOM 129 N GLY A 9 14.090 8.610 -0.381 1.00 65.14 N ATOM 130 CA GLY A 9 13.557 9.742 0.357 1.00 33.31 C ATOM 131 C GLY A 9 13.394 9.402 1.840 1.00 64.50 C ATOM 132 O GLY A 9 13.494 10.279 2.696 1.00 32.13 O ATOM 0 H GLY A 9 13.427 7.850 -0.534 1.00 65.14 H new ATOM 0 HA2 GLY A 9 14.223 10.598 0.248 1.00 33.31 H new ATOM 0 HA3 GLY A 9 12.593 10.032 -0.061 1.00 33.31 H new ATOM 136 N VAL A 10 13.147 8.126 2.098 1.00 63.30 N ATOM 137 CA VAL A 10 12.970 7.659 3.463 1.00 63.35 C ATOM 138 C VAL A 10 14.306 7.744 4.204 1.00 41.44 C ATOM 139 O VAL A 10 14.375 8.285 5.306 1.00 13.32 O ATOM 140 CB VAL A 10 12.377 6.248 3.460 1.00 4.22 C ATOM 141 CG1 VAL A 10 13.482 5.189 3.465 1.00 13.35 C ATOM 142 CG2 VAL A 10 11.424 6.052 4.641 1.00 40.34 C ATOM 0 H VAL A 10 13.065 7.401 1.385 1.00 63.30 H new ATOM 0 HA VAL A 10 12.262 8.294 3.995 1.00 63.35 H new ATOM 0 HB VAL A 10 11.802 6.128 2.542 1.00 4.22 H new ATOM 0 HG11 VAL A 10 13.034 4.195 3.463 1.00 13.35 H new ATOM 0 HG12 VAL A 10 14.104 5.308 2.578 1.00 13.35 H new ATOM 0 HG13 VAL A 10 14.096 5.308 4.358 1.00 13.35 H new ATOM 0 HG21 VAL A 10 11.016 5.041 4.616 1.00 40.34 H new ATOM 0 HG22 VAL A 10 11.966 6.201 5.575 1.00 40.34 H new ATOM 0 HG23 VAL A 10 10.610 6.773 4.575 1.00 40.34 H new ATOM 152 N ARG A 11 15.335 7.203 3.568 1.00 33.32 N ATOM 153 CA ARG A 11 16.665 7.211 4.153 1.00 13.24 C ATOM 154 C ARG A 11 17.199 8.642 4.237 1.00 50.55 C ATOM 155 O ARG A 11 17.811 9.023 5.233 1.00 11.52 O ATOM 156 CB ARG A 11 17.634 6.359 3.331 1.00 13.31 C ATOM 157 CG ARG A 11 17.770 6.904 1.908 1.00 61.23 C ATOM 158 CD ARG A 11 18.192 5.800 0.936 1.00 21.44 C ATOM 159 NE ARG A 11 19.054 4.817 1.630 1.00 5.35 N ATOM 160 CZ ARG A 11 20.376 4.990 1.846 1.00 30.50 C ATOM 161 NH1 ARG A 11 20.999 6.110 1.422 1.00 21.33 N ATOM 162 NH2 ARG A 11 21.050 4.046 2.477 1.00 12.12 N ATOM 0 H ARG A 11 15.274 6.756 2.653 1.00 33.32 H new ATOM 0 HA ARG A 11 16.589 6.789 5.155 1.00 13.24 H new ATOM 0 HB2 ARG A 11 18.611 6.345 3.814 1.00 13.31 H new ATOM 0 HB3 ARG A 11 17.280 5.329 3.298 1.00 13.31 H new ATOM 0 HG2 ARG A 11 16.821 7.333 1.587 1.00 61.23 H new ATOM 0 HG3 ARG A 11 18.505 7.709 1.892 1.00 61.23 H new ATOM 0 HD2 ARG A 11 17.310 5.302 0.533 1.00 21.44 H new ATOM 0 HD3 ARG A 11 18.727 6.233 0.091 1.00 21.44 H new ATOM 0 HE ARG A 11 18.623 3.956 1.966 1.00 5.35 H new ATOM 0 HH11 ARG A 11 20.471 6.834 0.934 1.00 21.33 H new ATOM 0 HH12 ARG A 11 21.998 6.233 1.589 1.00 21.33 H new ATOM 0 HH21 ARG A 11 20.572 3.202 2.793 1.00 12.12 H new ATOM 0 HH22 ARG A 11 22.049 4.160 2.648 1.00 12.12 H new ATOM 175 N ASN A 12 16.948 9.396 3.176 1.00 2.22 N ATOM 176 CA ASN A 12 17.396 10.777 3.117 1.00 44.13 C ATOM 177 C ASN A 12 16.737 11.572 4.246 1.00 64.30 C ATOM 178 O ASN A 12 17.222 12.636 4.626 1.00 44.44 O ATOM 179 CB ASN A 12 17.003 11.427 1.789 1.00 55.31 C ATOM 180 CG ASN A 12 18.115 11.270 0.750 1.00 33.31 C ATOM 181 OD1 ASN A 12 18.706 12.230 0.285 1.00 12.40 O ATOM 182 ND2 ASN A 12 18.366 10.008 0.413 1.00 34.24 N ATOM 0 H ASN A 12 16.440 9.076 2.351 1.00 2.22 H new ATOM 0 HA ASN A 12 18.482 10.783 3.215 1.00 44.13 H new ATOM 0 HB2 ASN A 12 16.085 10.973 1.416 1.00 55.31 H new ATOM 0 HB3 ASN A 12 16.794 12.485 1.946 1.00 55.31 H new ATOM 0 HD21 ASN A 12 19.091 9.798 -0.273 1.00 34.24 H new ATOM 0 HD22 ASN A 12 17.834 9.250 0.841 1.00 34.24 H new ATOM 189 N ASN A 13 15.642 11.024 4.751 1.00 22.52 N ATOM 190 CA ASN A 13 14.912 11.668 5.829 1.00 33.24 C ATOM 191 C ASN A 13 15.433 11.152 7.172 1.00 33.32 C ATOM 192 O ASN A 13 15.129 11.720 8.220 1.00 42.31 O ATOM 193 CB ASN A 13 13.417 11.351 5.749 1.00 62.33 C ATOM 194 CG ASN A 13 12.701 12.321 4.807 1.00 12.05 C ATOM 195 OD1 ASN A 13 11.600 12.779 5.067 1.00 40.15 O ATOM 196 ND2 ASN A 13 13.384 12.608 3.703 1.00 25.24 N ATOM 0 H ASN A 13 15.243 10.141 4.433 1.00 22.52 H new ATOM 0 HA ASN A 13 15.058 12.744 5.738 1.00 33.24 H new ATOM 0 HB2 ASN A 13 13.277 10.328 5.399 1.00 62.33 H new ATOM 0 HB3 ASN A 13 12.975 11.411 6.744 1.00 62.33 H new ATOM 0 HD21 ASN A 13 12.991 13.247 3.012 1.00 25.24 H new ATOM 0 HD22 ASN A 13 14.301 12.190 3.547 1.00 25.24 H new ATOM 203 N TYR A 14 16.208 10.080 7.097 1.00 1.14 N ATOM 204 CA TYR A 14 16.774 9.481 8.294 1.00 22.11 C ATOM 205 C TYR A 14 18.027 10.235 8.745 1.00 61.23 C ATOM 206 O TYR A 14 18.164 10.571 9.920 1.00 43.53 O ATOM 207 CB TYR A 14 17.164 8.053 7.907 1.00 43.23 C ATOM 208 CG TYR A 14 18.656 7.751 8.066 1.00 74.34 C ATOM 209 CD1 TYR A 14 19.252 7.851 9.306 1.00 13.44 C ATOM 210 CD2 TYR A 14 19.405 7.377 6.968 1.00 12.25 C ATOM 211 CE1 TYR A 14 20.655 7.567 9.456 1.00 23.31 C ATOM 212 CE2 TYR A 14 20.808 7.093 7.118 1.00 24.51 C ATOM 213 CZ TYR A 14 21.364 7.201 8.355 1.00 44.34 C ATOM 214 OH TYR A 14 22.690 6.932 8.496 1.00 40.41 O ATOM 0 H TYR A 14 16.457 9.611 6.226 1.00 1.14 H new ATOM 0 HA TYR A 14 16.056 9.511 9.114 1.00 22.11 H new ATOM 0 HB2 TYR A 14 16.595 7.353 8.519 1.00 43.23 H new ATOM 0 HB3 TYR A 14 16.876 7.877 6.870 1.00 43.23 H new ATOM 0 HD1 TYR A 14 18.666 8.143 10.165 1.00 13.44 H new ATOM 0 HD2 TYR A 14 18.938 7.298 5.997 1.00 12.25 H new ATOM 0 HE1 TYR A 14 21.134 7.643 10.421 1.00 23.31 H new ATOM 0 HE2 TYR A 14 21.406 6.801 6.268 1.00 24.51 H new ATOM 0 HH TYR A 14 23.067 6.683 7.627 1.00 40.41 H new ATOM 224 N LYS A 15 18.909 10.478 7.787 1.00 64.45 N ATOM 225 CA LYS A 15 20.146 11.185 8.070 1.00 3.40 C ATOM 226 C LYS A 15 19.824 12.626 8.473 1.00 32.43 C ATOM 227 O LYS A 15 20.668 13.319 9.039 1.00 55.54 O ATOM 228 CB LYS A 15 21.108 11.079 6.885 1.00 40.42 C ATOM 229 CG LYS A 15 21.052 12.339 6.019 1.00 51.53 C ATOM 230 CD LYS A 15 19.706 12.452 5.300 1.00 33.44 C ATOM 231 CE LYS A 15 19.521 13.845 4.697 1.00 14.31 C ATOM 232 NZ LYS A 15 19.144 13.746 3.269 1.00 12.22 N ATOM 0 H LYS A 15 18.791 10.198 6.813 1.00 64.45 H new ATOM 0 HA LYS A 15 20.663 10.725 8.912 1.00 3.40 H new ATOM 0 HB2 LYS A 15 22.124 10.929 7.249 1.00 40.42 H new ATOM 0 HB3 LYS A 15 20.853 10.207 6.282 1.00 40.42 H new ATOM 0 HG2 LYS A 15 21.211 13.220 6.642 1.00 51.53 H new ATOM 0 HG3 LYS A 15 21.859 12.317 5.286 1.00 51.53 H new ATOM 0 HD2 LYS A 15 19.646 11.700 4.513 1.00 33.44 H new ATOM 0 HD3 LYS A 15 18.897 12.245 6.001 1.00 33.44 H new ATOM 0 HE2 LYS A 15 18.750 14.386 5.246 1.00 14.31 H new ATOM 0 HE3 LYS A 15 20.444 14.416 4.797 1.00 14.31 H new ATOM 0 HZ1 LYS A 15 19.122 14.697 2.849 1.00 12.22 H new ATOM 0 HZ2 LYS A 15 19.842 13.162 2.766 1.00 12.22 H new ATOM 0 HZ3 LYS A 15 18.204 13.310 3.188 1.00 12.22 H new ATOM 245 N SER A 16 18.601 13.032 8.167 1.00 54.31 N ATOM 246 CA SER A 16 18.156 14.377 8.490 1.00 2.44 C ATOM 247 C SER A 16 17.909 14.499 9.995 1.00 5.25 C ATOM 248 O SER A 16 18.284 15.496 10.611 1.00 40.11 O ATOM 249 CB SER A 16 16.889 14.740 7.714 1.00 40.43 C ATOM 250 OG SER A 16 16.037 15.607 8.458 1.00 75.41 O ATOM 0 H SER A 16 17.904 12.453 7.699 1.00 54.31 H new ATOM 0 HA SER A 16 18.940 15.075 8.199 1.00 2.44 H new ATOM 0 HB2 SER A 16 17.164 15.220 6.775 1.00 40.43 H new ATOM 0 HB3 SER A 16 16.347 13.830 7.459 1.00 40.43 H new ATOM 0 HG SER A 16 15.240 15.817 7.928 1.00 75.41 H new ATOM 256 N ALA A 17 17.281 13.470 10.545 1.00 53.42 N ATOM 257 CA ALA A 17 16.980 13.450 11.966 1.00 34.51 C ATOM 258 C ALA A 17 18.247 13.095 12.746 1.00 10.24 C ATOM 259 O ALA A 17 18.299 13.267 13.963 1.00 23.43 O ATOM 260 CB ALA A 17 15.837 12.467 12.232 1.00 64.23 C ATOM 0 H ALA A 17 16.972 12.644 10.032 1.00 53.42 H new ATOM 0 HA ALA A 17 16.650 14.433 12.302 1.00 34.51 H new ATOM 0 HB1 ALA A 17 15.611 12.452 13.298 1.00 64.23 H new ATOM 0 HB2 ALA A 17 14.952 12.780 11.678 1.00 64.23 H new ATOM 0 HB3 ALA A 17 16.133 11.469 11.910 1.00 64.23 H new ATOM 266 N VAL A 18 19.237 12.607 12.014 1.00 5.50 N ATOM 267 CA VAL A 18 20.501 12.227 12.622 1.00 2.52 C ATOM 268 C VAL A 18 21.323 13.486 12.908 1.00 24.31 C ATOM 269 O VAL A 18 22.099 13.521 13.862 1.00 14.54 O ATOM 270 CB VAL A 18 21.233 11.226 11.726 1.00 31.14 C ATOM 271 CG1 VAL A 18 22.741 11.261 11.983 1.00 72.14 C ATOM 272 CG2 VAL A 18 20.677 9.813 11.916 1.00 40.13 C ATOM 0 H VAL A 18 19.190 12.466 11.005 1.00 5.50 H new ATOM 0 HA VAL A 18 20.331 11.726 13.575 1.00 2.52 H new ATOM 0 HB VAL A 18 21.063 11.517 10.689 1.00 31.14 H new ATOM 0 HG11 VAL A 18 23.238 10.540 11.333 1.00 72.14 H new ATOM 0 HG12 VAL A 18 23.123 12.261 11.775 1.00 72.14 H new ATOM 0 HG13 VAL A 18 22.939 11.007 13.024 1.00 72.14 H new ATOM 0 HG21 VAL A 18 21.214 9.120 11.268 1.00 40.13 H new ATOM 0 HG22 VAL A 18 20.803 9.509 12.955 1.00 40.13 H new ATOM 0 HG23 VAL A 18 19.617 9.801 11.660 1.00 40.13 H new ATOM 282 N GLY A 19 21.126 14.487 12.064 1.00 42.35 N ATOM 283 CA GLY A 19 21.840 15.744 12.213 1.00 13.24 C ATOM 284 C GLY A 19 21.637 16.326 13.614 1.00 63.00 C ATOM 285 O GLY A 19 22.604 16.563 14.337 1.00 34.02 O ATOM 0 H GLY A 19 20.482 14.454 11.274 1.00 42.35 H new ATOM 0 HA2 GLY A 19 22.903 15.587 12.031 1.00 13.24 H new ATOM 0 HA3 GLY A 19 21.491 16.456 11.465 1.00 13.24 H new ATOM 289 N PRO A 20 20.341 16.545 13.964 1.00 64.04 N ATOM 290 CA PRO A 20 20.000 17.094 15.265 1.00 51.54 C ATOM 291 C PRO A 20 20.154 16.040 16.363 1.00 43.42 C ATOM 292 O PRO A 20 20.372 16.377 17.526 1.00 41.45 O ATOM 293 CB PRO A 20 18.572 17.595 15.118 1.00 61.31 C ATOM 294 CG PRO A 20 18.009 16.893 13.893 1.00 55.33 C ATOM 295 CD PRO A 20 19.171 16.276 13.133 1.00 43.32 C ATOM 0 HA PRO A 20 20.664 17.904 15.567 1.00 51.54 H new ATOM 0 HB2 PRO A 20 17.983 17.364 16.006 1.00 61.31 H new ATOM 0 HB3 PRO A 20 18.549 18.678 14.993 1.00 61.31 H new ATOM 0 HG2 PRO A 20 17.295 16.124 14.188 1.00 55.33 H new ATOM 0 HG3 PRO A 20 17.472 17.600 13.261 1.00 55.33 H new ATOM 0 HD2 PRO A 20 19.026 15.205 12.988 1.00 43.32 H new ATOM 0 HD3 PRO A 20 19.277 16.720 12.143 1.00 43.32 H new ATOM 303 N ALA A 21 20.035 14.785 15.955 1.00 44.40 N ATOM 304 CA ALA A 21 20.159 13.680 16.890 1.00 62.23 C ATOM 305 C ALA A 21 21.476 13.812 17.657 1.00 21.34 C ATOM 306 O ALA A 21 21.604 13.302 18.770 1.00 41.24 O ATOM 307 CB ALA A 21 20.057 12.355 16.131 1.00 40.44 C ATOM 0 H ALA A 21 19.854 14.509 14.990 1.00 44.40 H new ATOM 0 HA ALA A 21 19.349 13.702 17.619 1.00 62.23 H new ATOM 0 HB1 ALA A 21 20.150 11.526 16.832 1.00 40.44 H new ATOM 0 HB2 ALA A 21 19.092 12.298 15.627 1.00 40.44 H new ATOM 0 HB3 ALA A 21 20.856 12.297 15.392 1.00 40.44 H new ATOM 313 N ASP A 22 22.422 14.498 17.033 1.00 12.21 N ATOM 314 CA ASP A 22 23.724 14.704 17.644 1.00 63.43 C ATOM 315 C ASP A 22 23.587 15.684 18.810 1.00 30.34 C ATOM 316 O ASP A 22 24.289 15.563 19.813 1.00 22.01 O ATOM 317 CB ASP A 22 24.715 15.298 16.641 1.00 40.11 C ATOM 318 CG ASP A 22 26.142 14.757 16.744 1.00 45.21 C ATOM 319 OD1 ASP A 22 26.840 14.982 17.744 1.00 0.01 O ATOM 320 OD2 ASP A 22 26.539 14.069 15.728 1.00 63.24 O ATOM 0 H ASP A 22 22.313 14.918 16.110 1.00 12.21 H new ATOM 0 HA ASP A 22 24.092 13.737 17.986 1.00 63.43 H new ATOM 0 HB2 ASP A 22 24.344 15.112 15.633 1.00 40.11 H new ATOM 0 HB3 ASP A 22 24.742 16.379 16.776 1.00 40.11 H new ATOM 326 N TRP A 23 22.678 16.632 18.641 1.00 53.32 N ATOM 327 CA TRP A 23 22.439 17.633 19.667 1.00 23.44 C ATOM 328 C TRP A 23 21.713 16.953 20.830 1.00 55.42 C ATOM 329 O TRP A 23 22.131 17.069 21.981 1.00 54.52 O ATOM 330 CB TRP A 23 21.672 18.829 19.100 1.00 63.52 C ATOM 331 CG TRP A 23 20.151 18.676 19.156 1.00 30.41 C ATOM 332 CD1 TRP A 23 19.293 18.579 18.131 1.00 10.22 C ATOM 333 CD2 TRP A 23 19.337 18.605 20.346 1.00 63.20 C ATOM 334 NE1 TRP A 23 17.991 18.452 18.572 1.00 42.14 N ATOM 335 CE2 TRP A 23 18.019 18.468 19.961 1.00 2.02 C ATOM 336 CE3 TRP A 23 19.703 18.654 21.703 1.00 42.44 C ATOM 337 CZ2 TRP A 23 16.961 18.370 20.872 1.00 32.14 C ATOM 338 CZ3 TRP A 23 18.634 18.555 22.601 1.00 52.12 C ATOM 339 CH2 TRP A 23 17.301 18.417 22.230 1.00 45.25 C ATOM 0 H TRP A 23 22.097 16.729 17.808 1.00 53.32 H new ATOM 0 HA TRP A 23 23.381 18.041 20.035 1.00 23.44 H new ATOM 0 HB2 TRP A 23 21.957 19.725 19.651 1.00 63.52 H new ATOM 0 HB3 TRP A 23 21.974 18.983 18.064 1.00 63.52 H new ATOM 0 HD1 TRP A 23 19.584 18.598 17.091 1.00 10.22 H new ATOM 0 HE1 TRP A 23 17.161 18.363 17.986 1.00 42.14 H new ATOM 0 HE3 TRP A 23 20.728 18.760 22.027 1.00 42.44 H new ATOM 0 HZ2 TRP A 23 15.937 18.264 20.545 1.00 32.14 H new ATOM 0 HZ3 TRP A 23 18.860 18.588 23.656 1.00 52.12 H new ATOM 0 HH2 TRP A 23 16.532 18.346 22.985 1.00 45.25 H new ATOM 350 N VAL A 24 20.637 16.259 20.489 1.00 51.14 N ATOM 351 CA VAL A 24 19.848 15.561 21.489 1.00 0.25 C ATOM 352 C VAL A 24 20.748 14.591 22.257 1.00 65.13 C ATOM 353 O VAL A 24 20.775 14.603 23.486 1.00 13.14 O ATOM 354 CB VAL A 24 18.654 14.872 20.827 1.00 73.51 C ATOM 355 CG1 VAL A 24 18.821 13.351 20.843 1.00 74.21 C ATOM 356 CG2 VAL A 24 17.341 15.286 21.495 1.00 2.21 C ATOM 0 H VAL A 24 20.293 16.165 19.533 1.00 51.14 H new ATOM 0 HA VAL A 24 19.439 16.266 22.212 1.00 0.25 H new ATOM 0 HB VAL A 24 18.616 15.195 19.787 1.00 73.51 H new ATOM 0 HG11 VAL A 24 17.958 12.885 20.366 1.00 74.21 H new ATOM 0 HG12 VAL A 24 19.726 13.079 20.301 1.00 74.21 H new ATOM 0 HG13 VAL A 24 18.897 13.004 21.874 1.00 74.21 H new ATOM 0 HG21 VAL A 24 16.508 14.782 21.005 1.00 2.21 H new ATOM 0 HG22 VAL A 24 17.365 15.007 22.548 1.00 2.21 H new ATOM 0 HG23 VAL A 24 17.213 16.365 21.408 1.00 2.21 H new ATOM 366 N ILE A 25 21.465 13.773 21.499 1.00 53.40 N ATOM 367 CA ILE A 25 22.364 12.799 22.092 1.00 21.52 C ATOM 368 C ILE A 25 23.488 13.530 22.829 1.00 61.03 C ATOM 369 O ILE A 25 23.981 13.051 23.849 1.00 14.52 O ATOM 370 CB ILE A 25 22.862 11.814 21.032 1.00 42.31 C ATOM 371 CG1 ILE A 25 23.000 10.406 21.613 1.00 30.41 C ATOM 372 CG2 ILE A 25 24.167 12.304 20.399 1.00 34.44 C ATOM 373 CD1 ILE A 25 23.834 10.421 22.896 1.00 62.24 C ATOM 0 H ILE A 25 21.441 13.766 20.479 1.00 53.40 H new ATOM 0 HA ILE A 25 21.837 12.196 22.832 1.00 21.52 H new ATOM 0 HB ILE A 25 22.118 11.762 20.237 1.00 42.31 H new ATOM 0 HG12 ILE A 25 22.012 9.997 21.822 1.00 30.41 H new ATOM 0 HG13 ILE A 25 23.468 9.750 20.879 1.00 30.41 H new ATOM 0 HG21 ILE A 25 24.500 11.586 19.649 1.00 34.44 H new ATOM 0 HG22 ILE A 25 24.001 13.272 19.926 1.00 34.44 H new ATOM 0 HG23 ILE A 25 24.931 12.403 21.170 1.00 34.44 H new ATOM 0 HD11 ILE A 25 23.916 9.407 23.288 1.00 62.24 H new ATOM 0 HD12 ILE A 25 24.829 10.808 22.678 1.00 62.24 H new ATOM 0 HD13 ILE A 25 23.351 11.058 23.637 1.00 62.24 H new ATOM 385 N SER A 26 23.861 14.678 22.283 1.00 40.05 N ATOM 386 CA SER A 26 24.918 15.480 22.875 1.00 52.30 C ATOM 387 C SER A 26 24.456 16.042 24.221 1.00 10.30 C ATOM 388 O SER A 26 25.244 16.140 25.160 1.00 1.13 O ATOM 389 CB SER A 26 25.336 16.617 21.940 1.00 11.24 C ATOM 390 OG SER A 26 26.053 17.638 22.629 1.00 24.20 O ATOM 0 H SER A 26 23.450 15.072 21.437 1.00 40.05 H new ATOM 0 HA SER A 26 25.786 14.840 23.034 1.00 52.30 H new ATOM 0 HB2 SER A 26 25.956 16.217 21.137 1.00 11.24 H new ATOM 0 HB3 SER A 26 24.450 17.048 21.474 1.00 11.24 H new ATOM 0 HG SER A 26 26.303 18.345 21.998 1.00 24.20 H new ATOM 396 N ALA A 27 23.180 16.397 24.272 1.00 45.13 N ATOM 397 CA ALA A 27 22.604 16.947 25.487 1.00 22.20 C ATOM 398 C ALA A 27 22.496 15.842 26.540 1.00 51.01 C ATOM 399 O ALA A 27 22.612 16.106 27.736 1.00 61.33 O ATOM 400 CB ALA A 27 21.250 17.583 25.168 1.00 72.23 C ATOM 0 H ALA A 27 22.529 16.314 23.491 1.00 45.13 H new ATOM 0 HA ALA A 27 23.243 17.730 25.895 1.00 22.20 H new ATOM 0 HB1 ALA A 27 20.818 17.996 26.080 1.00 72.23 H new ATOM 0 HB2 ALA A 27 21.386 18.381 24.438 1.00 72.23 H new ATOM 0 HB3 ALA A 27 20.580 16.827 24.759 1.00 72.23 H new ATOM 406 N VAL A 28 22.274 14.628 26.057 1.00 4.22 N ATOM 407 CA VAL A 28 22.149 13.482 26.942 1.00 41.32 C ATOM 408 C VAL A 28 23.509 13.181 27.575 1.00 61.14 C ATOM 409 O VAL A 28 23.621 13.081 28.795 1.00 3.04 O ATOM 410 CB VAL A 28 21.569 12.291 26.176 1.00 13.44 C ATOM 411 CG1 VAL A 28 21.508 11.046 27.064 1.00 44.35 C ATOM 412 CG2 VAL A 28 20.189 12.626 25.606 1.00 32.13 C ATOM 0 H VAL A 28 22.178 14.413 25.065 1.00 4.22 H new ATOM 0 HA VAL A 28 21.454 13.699 27.753 1.00 41.32 H new ATOM 0 HB VAL A 28 22.233 12.074 25.340 1.00 13.44 H new ATOM 0 HG11 VAL A 28 21.092 10.214 26.496 1.00 44.35 H new ATOM 0 HG12 VAL A 28 22.513 10.790 27.401 1.00 44.35 H new ATOM 0 HG13 VAL A 28 20.876 11.247 27.929 1.00 44.35 H new ATOM 0 HG21 VAL A 28 19.799 11.763 25.066 1.00 32.13 H new ATOM 0 HG22 VAL A 28 19.511 12.881 26.420 1.00 32.13 H new ATOM 0 HG23 VAL A 28 20.273 13.473 24.925 1.00 32.13 H new ATOM 422 N ARG A 29 24.508 13.044 26.715 1.00 4.35 N ATOM 423 CA ARG A 29 25.856 12.756 27.175 1.00 4.32 C ATOM 424 C ARG A 29 26.453 13.981 27.872 1.00 73.11 C ATOM 425 O ARG A 29 27.325 13.848 28.729 1.00 12.52 O ATOM 426 CB ARG A 29 26.761 12.350 26.010 1.00 52.43 C ATOM 427 CG ARG A 29 26.841 13.465 24.964 1.00 20.32 C ATOM 428 CD ARG A 29 27.022 12.886 23.559 1.00 4.33 C ATOM 429 NE ARG A 29 27.630 11.539 23.641 1.00 4.51 N ATOM 430 CZ ARG A 29 28.960 11.309 23.646 1.00 24.55 C ATOM 431 NH1 ARG A 29 29.834 12.335 23.575 1.00 64.03 N ATOM 432 NH2 ARG A 29 29.394 10.064 23.723 1.00 74.02 N ATOM 0 H ARG A 29 24.411 13.127 25.703 1.00 4.35 H new ATOM 0 HA ARG A 29 25.795 11.926 27.879 1.00 4.32 H new ATOM 0 HB2 ARG A 29 27.760 12.123 26.383 1.00 52.43 H new ATOM 0 HB3 ARG A 29 26.379 11.440 25.548 1.00 52.43 H new ATOM 0 HG2 ARG A 29 25.933 14.067 24.999 1.00 20.32 H new ATOM 0 HG3 ARG A 29 27.673 14.129 25.198 1.00 20.32 H new ATOM 0 HD2 ARG A 29 26.058 12.829 23.053 1.00 4.33 H new ATOM 0 HD3 ARG A 29 27.655 13.544 22.964 1.00 4.33 H new ATOM 0 HE ARG A 29 27.005 10.735 23.697 1.00 4.51 H new ATOM 0 HH11 ARG A 29 29.491 13.294 23.517 1.00 64.03 H new ATOM 0 HH12 ARG A 29 30.837 12.151 23.579 1.00 64.03 H new ATOM 0 HH21 ARG A 29 28.727 9.294 23.778 1.00 74.02 H new ATOM 0 HH22 ARG A 29 30.396 9.873 23.728 1.00 74.02 H new ATOM 445 N GLY A 30 25.959 15.145 27.478 1.00 55.32 N ATOM 446 CA GLY A 30 26.432 16.393 28.054 1.00 74.41 C ATOM 447 C GLY A 30 25.916 16.566 29.484 1.00 42.50 C ATOM 448 O GLY A 30 26.622 17.093 30.342 1.00 4.24 O ATOM 0 H GLY A 30 25.236 15.251 26.767 1.00 55.32 H new ATOM 0 HA2 GLY A 30 27.522 16.409 28.052 1.00 74.41 H new ATOM 0 HA3 GLY A 30 26.100 17.230 27.440 1.00 74.41 H new ATOM 452 N PHE A 31 24.689 16.114 29.696 1.00 63.31 N ATOM 453 CA PHE A 31 24.071 16.212 31.007 1.00 1.52 C ATOM 454 C PHE A 31 24.582 15.111 31.938 1.00 13.25 C ATOM 455 O PHE A 31 24.614 15.288 33.155 1.00 22.13 O ATOM 456 CB PHE A 31 22.565 16.036 30.806 1.00 52.01 C ATOM 457 CG PHE A 31 21.886 15.200 31.893 1.00 54.13 C ATOM 458 CD1 PHE A 31 21.452 15.795 33.037 1.00 65.43 C ATOM 459 CD2 PHE A 31 21.715 13.863 31.715 1.00 70.33 C ATOM 460 CE1 PHE A 31 20.822 15.019 34.045 1.00 22.22 C ATOM 461 CE2 PHE A 31 21.085 13.087 32.723 1.00 33.23 C ATOM 462 CZ PHE A 31 20.652 13.681 33.867 1.00 14.33 C ATOM 0 H PHE A 31 24.106 15.679 28.981 1.00 63.31 H new ATOM 0 HA PHE A 31 24.311 17.174 31.460 1.00 1.52 H new ATOM 0 HB2 PHE A 31 22.096 17.019 30.772 1.00 52.01 H new ATOM 0 HB3 PHE A 31 22.390 15.566 29.838 1.00 52.01 H new ATOM 0 HD1 PHE A 31 21.587 16.857 33.178 1.00 65.43 H new ATOM 0 HD2 PHE A 31 22.059 13.391 30.806 1.00 70.33 H new ATOM 0 HE1 PHE A 31 20.478 15.491 34.953 1.00 22.22 H new ATOM 0 HE2 PHE A 31 20.950 12.025 32.581 1.00 33.23 H new ATOM 0 HZ PHE A 31 20.173 13.091 34.634 1.00 14.33 H new ATOM 472 N ILE A 32 24.968 13.999 31.331 1.00 31.22 N ATOM 473 CA ILE A 32 25.475 12.869 32.091 1.00 64.22 C ATOM 474 C ILE A 32 26.671 13.321 32.932 1.00 14.03 C ATOM 475 O ILE A 32 26.799 12.934 34.093 1.00 64.34 O ATOM 476 CB ILE A 32 25.787 11.695 31.161 1.00 62.42 C ATOM 477 CG1 ILE A 32 25.345 10.369 31.784 1.00 11.11 C ATOM 478 CG2 ILE A 32 27.267 11.680 30.773 1.00 2.22 C ATOM 479 CD1 ILE A 32 24.753 9.436 30.726 1.00 41.02 C ATOM 0 H ILE A 32 24.940 13.856 30.321 1.00 31.22 H new ATOM 0 HA ILE A 32 24.716 12.505 32.784 1.00 64.22 H new ATOM 0 HB ILE A 32 25.215 11.826 30.243 1.00 62.42 H new ATOM 0 HG12 ILE A 32 26.197 9.887 32.264 1.00 11.11 H new ATOM 0 HG13 ILE A 32 24.606 10.557 32.562 1.00 11.11 H new ATOM 0 HG21 ILE A 32 27.461 10.836 30.112 1.00 2.22 H new ATOM 0 HG22 ILE A 32 27.518 12.608 30.260 1.00 2.22 H new ATOM 0 HG23 ILE A 32 27.878 11.586 31.671 1.00 2.22 H new ATOM 0 HD11 ILE A 32 24.447 8.501 31.196 1.00 41.02 H new ATOM 0 HD12 ILE A 32 23.887 9.911 30.265 1.00 41.02 H new ATOM 0 HD13 ILE A 32 25.503 9.230 29.962 1.00 41.02 H new ATOM 491 N HIS A 33 27.515 14.134 32.315 1.00 55.44 N ATOM 492 CA HIS A 33 28.695 14.643 32.992 1.00 12.52 C ATOM 493 C HIS A 33 28.311 15.844 33.860 1.00 73.31 C ATOM 494 O HIS A 33 29.086 16.270 34.715 1.00 74.50 O ATOM 495 CB HIS A 33 29.801 14.969 31.986 1.00 32.34 C ATOM 496 CG HIS A 33 29.500 16.159 31.107 1.00 64.12 C ATOM 497 ND1 HIS A 33 29.673 17.466 31.529 1.00 34.41 N ATOM 498 CD2 HIS A 33 29.039 16.226 29.825 1.00 11.11 C ATOM 499 CE1 HIS A 33 29.326 18.274 30.539 1.00 43.45 C ATOM 500 NE2 HIS A 33 28.933 17.504 29.483 1.00 4.35 N ATOM 0 H HIS A 33 27.405 14.453 31.352 1.00 55.44 H new ATOM 0 HA HIS A 33 29.099 13.875 33.652 1.00 12.52 H new ATOM 0 HB2 HIS A 33 30.728 15.156 32.528 1.00 32.34 H new ATOM 0 HB3 HIS A 33 29.972 14.097 31.354 1.00 32.34 H new ATOM 0 HD1 HIS A 33 30.010 17.757 32.447 1.00 34.41 H new ATOM 0 HD2 HIS A 33 28.801 15.382 29.195 1.00 11.11 H new ATOM 0 HE1 HIS A 33 29.350 19.353 30.563 1.00 43.45 H new ATOM 508 N GLY A 34 27.114 16.355 33.610 1.00 45.33 N ATOM 509 CA GLY A 34 26.618 17.498 34.357 1.00 10.12 C ATOM 510 C GLY A 34 25.492 17.085 35.307 1.00 73.22 C ATOM 511 O GLY A 34 25.131 17.836 36.212 1.00 60.33 O ATOM 0 H GLY A 34 26.474 15.998 32.901 1.00 45.33 H new ATOM 0 HA2 GLY A 34 27.432 17.946 34.926 1.00 10.12 H new ATOM 0 HA3 GLY A 34 26.255 18.259 33.666 1.00 10.12 H new TER 515 GLY A 34