USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 310 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 GLY N :NH3+ -106:sc= 0.0801 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0167 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.305 K(o=-0.3,f=-0.96) USER MOD Single : A 16 LYS NZ :NH3+ 155:sc= -0.461 (180deg=-1.58!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 36 THR OG1 : rot -83:sc= -0.186 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -165:sc= -0.0977 (180deg=-0.419) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.544 11.032 4.993 1.00 35.32 N ATOM 2 CA GLY A 1 26.860 10.060 5.827 1.00 32.15 C ATOM 3 C GLY A 1 26.977 8.648 5.286 1.00 51.43 C ATOM 4 O GLY A 1 27.465 8.440 4.176 1.00 44.52 O ATOM 0 H1 GLY A 1 28.421 11.336 5.462 1.00 35.32 H new ATOM 0 H2 GLY A 1 27.774 10.601 4.075 1.00 35.32 H new ATOM 0 H3 GLY A 1 26.928 11.856 4.844 1.00 35.32 H new ATOM 0 HA2 GLY A 1 27.274 10.095 6.835 1.00 32.15 H new ATOM 0 HA3 GLY A 1 25.807 10.330 5.905 1.00 32.15 H new ATOM 8 N SER A 2 26.528 7.676 6.073 1.00 71.13 N ATOM 9 CA SER A 2 26.588 6.277 5.669 1.00 32.52 C ATOM 10 C SER A 2 25.187 5.704 5.482 1.00 74.15 C ATOM 11 O SER A 2 24.789 5.358 4.371 1.00 0.15 O ATOM 12 CB SER A 2 27.353 5.456 6.710 1.00 50.42 C ATOM 13 OG SER A 2 27.032 5.874 8.025 1.00 40.34 O ATOM 0 H SER A 2 26.119 7.832 6.994 1.00 71.13 H new ATOM 0 HA SER A 2 27.113 6.222 4.716 1.00 32.52 H new ATOM 0 HB2 SER A 2 27.113 4.399 6.592 1.00 50.42 H new ATOM 0 HB3 SER A 2 28.425 5.560 6.543 1.00 50.42 H new ATOM 0 HG SER A 2 27.532 5.333 8.671 1.00 40.34 H new ATOM 18 N GLN A 3 24.443 5.607 6.580 1.00 35.31 N ATOM 19 CA GLN A 3 23.086 5.076 6.539 1.00 24.53 C ATOM 20 C GLN A 3 22.107 6.030 7.212 1.00 52.33 C ATOM 21 O GLN A 3 21.076 5.611 7.741 1.00 24.15 O ATOM 22 CB GLN A 3 23.031 3.706 7.218 1.00 13.51 C ATOM 23 CG GLN A 3 24.035 2.710 6.662 1.00 64.43 C ATOM 24 CD GLN A 3 23.803 1.301 7.173 1.00 14.12 C ATOM 25 OE1 GLN A 3 23.870 1.047 8.377 1.00 45.41 O ATOM 26 NE2 GLN A 3 23.531 0.376 6.261 1.00 55.54 N ATOM 0 H GLN A 3 24.758 5.889 7.508 1.00 35.31 H new ATOM 0 HA GLN A 3 22.797 4.967 5.494 1.00 24.53 H new ATOM 0 HB2 GLN A 3 23.210 3.832 8.286 1.00 13.51 H new ATOM 0 HB3 GLN A 3 22.027 3.296 7.109 1.00 13.51 H new ATOM 0 HG2 GLN A 3 23.978 2.712 5.573 1.00 64.43 H new ATOM 0 HG3 GLN A 3 25.043 3.028 6.929 1.00 64.43 H new ATOM 0 HE21 GLN A 3 23.485 0.631 5.274 1.00 55.54 H new ATOM 0 HE22 GLN A 3 23.368 -0.589 6.547 1.00 55.54 H new ATOM 33 N LYS A 4 22.433 7.319 7.190 1.00 64.51 N ATOM 34 CA LYS A 4 21.582 8.335 7.796 1.00 1.34 C ATOM 35 C LYS A 4 20.890 9.174 6.727 1.00 60.32 C ATOM 36 O LYS A 4 19.744 9.593 6.898 1.00 51.45 O ATOM 37 CB LYS A 4 22.408 9.240 8.714 1.00 22.52 C ATOM 38 CG LYS A 4 23.191 8.481 9.772 1.00 50.23 C ATOM 39 CD LYS A 4 22.267 7.750 10.730 1.00 20.53 C ATOM 40 CE LYS A 4 23.050 6.905 11.724 1.00 61.42 C ATOM 41 NZ LYS A 4 23.610 7.728 12.831 1.00 13.03 N ATOM 0 H LYS A 4 23.282 7.684 6.758 1.00 64.51 H new ATOM 0 HA LYS A 4 20.818 7.828 8.386 1.00 1.34 H new ATOM 0 HB2 LYS A 4 23.102 9.822 8.108 1.00 22.52 H new ATOM 0 HB3 LYS A 4 21.742 9.949 9.206 1.00 22.52 H new ATOM 0 HG2 LYS A 4 23.857 7.765 9.290 1.00 50.23 H new ATOM 0 HG3 LYS A 4 23.819 9.176 10.330 1.00 50.23 H new ATOM 0 HD2 LYS A 4 21.654 8.473 11.269 1.00 20.53 H new ATOM 0 HD3 LYS A 4 21.586 7.113 10.166 1.00 20.53 H new ATOM 0 HE2 LYS A 4 22.399 6.135 12.138 1.00 61.42 H new ATOM 0 HE3 LYS A 4 23.861 6.393 11.206 1.00 61.42 H new ATOM 0 HZ1 LYS A 4 24.136 7.116 13.487 1.00 13.03 H new ATOM 0 HZ2 LYS A 4 24.251 8.447 12.439 1.00 13.03 H new ATOM 0 HZ3 LYS A 4 22.835 8.197 13.342 1.00 13.03 H new ATOM 51 N LEU A 5 21.590 9.415 5.625 1.00 24.43 N ATOM 52 CA LEU A 5 21.041 10.202 4.526 1.00 40.50 C ATOM 53 C LEU A 5 20.071 9.372 3.692 1.00 74.34 C ATOM 54 O LEU A 5 19.024 9.861 3.269 1.00 60.32 O ATOM 55 CB LEU A 5 22.169 10.732 3.639 1.00 21.20 C ATOM 56 CG LEU A 5 21.737 11.488 2.383 1.00 64.12 C ATOM 57 CD1 LEU A 5 21.163 12.848 2.749 1.00 30.30 C ATOM 58 CD2 LEU A 5 22.907 11.642 1.422 1.00 34.04 C ATOM 0 H LEU A 5 22.539 9.077 5.468 1.00 24.43 H new ATOM 0 HA LEU A 5 20.496 11.044 4.952 1.00 40.50 H new ATOM 0 HB2 LEU A 5 22.796 11.392 4.239 1.00 21.20 H new ATOM 0 HB3 LEU A 5 22.792 9.890 3.336 1.00 21.20 H new ATOM 0 HG LEU A 5 20.959 10.910 1.885 1.00 64.12 H new ATOM 0 HD11 LEU A 5 20.861 13.372 1.842 1.00 30.30 H new ATOM 0 HD12 LEU A 5 20.296 12.715 3.397 1.00 30.30 H new ATOM 0 HD13 LEU A 5 21.920 13.434 3.271 1.00 30.30 H new ATOM 0 HD21 LEU A 5 22.580 12.183 0.534 1.00 34.04 H new ATOM 0 HD22 LEU A 5 23.708 12.197 1.910 1.00 34.04 H new ATOM 0 HD23 LEU A 5 23.272 10.657 1.133 1.00 34.04 H new ATOM 69 N VAL A 6 20.426 8.111 3.461 1.00 53.55 N ATOM 70 CA VAL A 6 19.585 7.212 2.680 1.00 73.45 C ATOM 71 C VAL A 6 18.212 7.046 3.323 1.00 42.42 C ATOM 72 O VAL A 6 17.185 7.161 2.654 1.00 74.43 O ATOM 73 CB VAL A 6 20.237 5.825 2.528 1.00 22.24 C ATOM 74 CG1 VAL A 6 19.374 4.920 1.663 1.00 43.34 C ATOM 75 CG2 VAL A 6 21.637 5.956 1.945 1.00 44.35 C ATOM 0 H VAL A 6 21.290 7.690 3.804 1.00 53.55 H new ATOM 0 HA VAL A 6 19.470 7.663 1.694 1.00 73.45 H new ATOM 0 HB VAL A 6 20.319 5.372 3.516 1.00 22.24 H new ATOM 0 HG11 VAL A 6 19.851 3.945 1.567 1.00 43.34 H new ATOM 0 HG12 VAL A 6 18.394 4.801 2.126 1.00 43.34 H new ATOM 0 HG13 VAL A 6 19.257 5.365 0.675 1.00 43.34 H new ATOM 0 HG21 VAL A 6 22.083 4.967 1.844 1.00 44.35 H new ATOM 0 HG22 VAL A 6 21.580 6.430 0.965 1.00 44.35 H new ATOM 0 HG23 VAL A 6 22.252 6.565 2.608 1.00 44.35 H new ATOM 85 N PHE A 7 18.202 6.778 4.624 1.00 40.12 N ATOM 86 CA PHE A 7 16.955 6.598 5.358 1.00 20.10 C ATOM 87 C PHE A 7 16.030 7.795 5.162 1.00 70.33 C ATOM 88 O PHE A 7 14.874 7.643 4.765 1.00 13.14 O ATOM 89 CB PHE A 7 17.240 6.397 6.848 1.00 63.41 C ATOM 90 CG PHE A 7 16.014 6.073 7.654 1.00 22.14 C ATOM 91 CD1 PHE A 7 15.422 4.824 7.569 1.00 25.42 C ATOM 92 CD2 PHE A 7 15.454 7.019 8.498 1.00 62.11 C ATOM 93 CE1 PHE A 7 14.295 4.522 8.309 1.00 71.04 C ATOM 94 CE2 PHE A 7 14.327 6.723 9.241 1.00 2.32 C ATOM 95 CZ PHE A 7 13.746 5.474 9.146 1.00 2.25 C ATOM 0 H PHE A 7 19.044 6.681 5.192 1.00 40.12 H new ATOM 0 HA PHE A 7 16.458 5.710 4.967 1.00 20.10 H new ATOM 0 HB2 PHE A 7 17.966 5.592 6.966 1.00 63.41 H new ATOM 0 HB3 PHE A 7 17.699 7.301 7.247 1.00 63.41 H new ATOM 0 HD1 PHE A 7 15.847 4.076 6.916 1.00 25.42 H new ATOM 0 HD2 PHE A 7 15.903 7.998 8.576 1.00 62.11 H new ATOM 0 HE1 PHE A 7 13.844 3.544 8.233 1.00 71.04 H new ATOM 0 HE2 PHE A 7 13.901 7.469 9.896 1.00 2.32 H new ATOM 0 HZ PHE A 7 12.864 5.242 9.725 1.00 2.25 H new ATOM 104 N PHE A 8 16.546 8.987 5.444 1.00 32.02 N ATOM 105 CA PHE A 8 15.768 10.211 5.301 1.00 63.13 C ATOM 106 C PHE A 8 15.390 10.448 3.842 1.00 43.03 C ATOM 107 O PHE A 8 14.294 10.923 3.542 1.00 11.13 O ATOM 108 CB PHE A 8 16.556 11.408 5.837 1.00 63.32 C ATOM 109 CG PHE A 8 16.461 11.571 7.327 1.00 25.25 C ATOM 110 CD1 PHE A 8 15.226 11.650 7.950 1.00 14.22 C ATOM 111 CD2 PHE A 8 17.606 11.644 8.103 1.00 30.13 C ATOM 112 CE1 PHE A 8 15.137 11.800 9.321 1.00 52.03 C ATOM 113 CE2 PHE A 8 17.522 11.794 9.475 1.00 43.32 C ATOM 114 CZ PHE A 8 16.285 11.871 10.084 1.00 14.11 C ATOM 0 H PHE A 8 17.501 9.131 5.773 1.00 32.02 H new ATOM 0 HA PHE A 8 14.852 10.099 5.882 1.00 63.13 H new ATOM 0 HB2 PHE A 8 17.604 11.297 5.558 1.00 63.32 H new ATOM 0 HB3 PHE A 8 16.193 12.316 5.356 1.00 63.32 H new ATOM 0 HD1 PHE A 8 14.324 11.594 7.359 1.00 14.22 H new ATOM 0 HD2 PHE A 8 18.576 11.583 7.631 1.00 30.13 H new ATOM 0 HE1 PHE A 8 14.169 11.862 9.796 1.00 52.03 H new ATOM 0 HE2 PHE A 8 18.422 11.851 10.069 1.00 43.32 H new ATOM 0 HZ PHE A 8 16.216 11.987 11.156 1.00 14.11 H new ATOM 123 N ALA A 9 16.306 10.114 2.938 1.00 60.54 N ATOM 124 CA ALA A 9 16.068 10.288 1.510 1.00 31.31 C ATOM 125 C ALA A 9 14.858 9.482 1.052 1.00 11.12 C ATOM 126 O ALA A 9 14.009 9.984 0.317 1.00 3.32 O ATOM 127 CB ALA A 9 17.303 9.886 0.718 1.00 23.10 C ATOM 0 H ALA A 9 17.219 9.722 3.169 1.00 60.54 H new ATOM 0 HA ALA A 9 15.859 11.342 1.327 1.00 31.31 H new ATOM 0 HB1 ALA A 9 17.112 10.021 -0.347 1.00 23.10 H new ATOM 0 HB2 ALA A 9 18.146 10.509 1.017 1.00 23.10 H new ATOM 0 HB3 ALA A 9 17.537 8.840 0.915 1.00 23.10 H new ATOM 133 N GLU A 10 14.786 8.229 1.491 1.00 11.14 N ATOM 134 CA GLU A 10 13.679 7.354 1.123 1.00 32.11 C ATOM 135 C GLU A 10 12.434 7.679 1.942 1.00 32.00 C ATOM 136 O GLU A 10 11.308 7.455 1.496 1.00 43.51 O ATOM 137 CB GLU A 10 14.070 5.889 1.327 1.00 70.41 C ATOM 138 CG GLU A 10 14.266 5.508 2.785 1.00 51.03 C ATOM 139 CD GLU A 10 14.441 4.015 2.979 1.00 34.44 C ATOM 140 OE1 GLU A 10 14.862 3.335 2.018 1.00 54.24 O ATOM 141 OE2 GLU A 10 14.158 3.524 4.093 1.00 4.42 O ATOM 0 H GLU A 10 15.480 7.798 2.101 1.00 11.14 H new ATOM 0 HA GLU A 10 13.452 7.519 0.070 1.00 32.11 H new ATOM 0 HB2 GLU A 10 13.298 5.252 0.895 1.00 70.41 H new ATOM 0 HB3 GLU A 10 14.992 5.688 0.781 1.00 70.41 H new ATOM 0 HG2 GLU A 10 15.141 6.027 3.178 1.00 51.03 H new ATOM 0 HG3 GLU A 10 13.407 5.848 3.364 1.00 51.03 H new ATOM 146 N ASP A 11 12.644 8.206 3.143 1.00 73.12 N ATOM 147 CA ASP A 11 11.539 8.562 4.026 1.00 42.50 C ATOM 148 C ASP A 11 10.741 9.729 3.453 1.00 53.24 C ATOM 149 O ASP A 11 9.512 9.681 3.385 1.00 13.42 O ATOM 150 CB ASP A 11 12.064 8.921 5.417 1.00 11.10 C ATOM 151 CG ASP A 11 10.957 9.010 6.449 1.00 1.42 C ATOM 152 OD1 ASP A 11 10.034 9.828 6.257 1.00 53.41 O ATOM 153 OD2 ASP A 11 11.016 8.263 7.448 1.00 40.34 O ATOM 0 H ASP A 11 13.569 8.396 3.528 1.00 73.12 H new ATOM 0 HA ASP A 11 10.879 7.699 4.108 1.00 42.50 H new ATOM 0 HB2 ASP A 11 12.791 8.172 5.732 1.00 11.10 H new ATOM 0 HB3 ASP A 11 12.589 9.875 5.369 1.00 11.10 H new ATOM 157 N VAL A 12 11.447 10.778 3.044 1.00 3.51 N ATOM 158 CA VAL A 12 10.804 11.958 2.478 1.00 44.41 C ATOM 159 C VAL A 12 10.278 11.677 1.075 1.00 62.25 C ATOM 160 O VAL A 12 9.250 12.215 0.666 1.00 52.34 O ATOM 161 CB VAL A 12 11.776 13.153 2.419 1.00 62.52 C ATOM 162 CG1 VAL A 12 12.962 12.834 1.522 1.00 30.54 C ATOM 163 CG2 VAL A 12 11.054 14.402 1.938 1.00 1.11 C ATOM 0 H VAL A 12 12.464 10.835 3.094 1.00 3.51 H new ATOM 0 HA VAL A 12 9.970 12.209 3.133 1.00 44.41 H new ATOM 0 HB VAL A 12 12.153 13.343 3.424 1.00 62.52 H new ATOM 0 HG11 VAL A 12 13.637 13.690 1.493 1.00 30.54 H new ATOM 0 HG12 VAL A 12 13.492 11.967 1.915 1.00 30.54 H new ATOM 0 HG13 VAL A 12 12.608 12.617 0.514 1.00 30.54 H new ATOM 0 HG21 VAL A 12 11.755 15.236 1.902 1.00 1.11 H new ATOM 0 HG22 VAL A 12 10.648 14.226 0.942 1.00 1.11 H new ATOM 0 HG23 VAL A 12 10.242 14.640 2.625 1.00 1.11 H new ATOM 173 N GLY A 13 10.990 10.828 0.340 1.00 1.03 N ATOM 174 CA GLY A 13 10.579 10.489 -1.010 1.00 5.20 C ATOM 175 C GLY A 13 10.983 11.544 -2.021 1.00 32.53 C ATOM 176 O GLY A 13 10.966 12.738 -1.723 1.00 40.23 O ATOM 0 H GLY A 13 11.844 10.369 0.656 1.00 1.03 H new ATOM 0 HA2 GLY A 13 11.020 9.533 -1.291 1.00 5.20 H new ATOM 0 HA3 GLY A 13 9.497 10.361 -1.036 1.00 5.20 H new ATOM 180 N SER A 14 11.349 11.102 -3.220 1.00 65.14 N ATOM 181 CA SER A 14 11.764 12.016 -4.278 1.00 33.33 C ATOM 182 C SER A 14 10.766 12.002 -5.431 1.00 41.11 C ATOM 183 O SER A 14 10.068 12.987 -5.674 1.00 32.14 O ATOM 184 CB SER A 14 13.156 11.639 -4.789 1.00 74.12 C ATOM 185 OG SER A 14 13.769 12.731 -5.452 1.00 55.33 O ATOM 0 H SER A 14 11.367 10.117 -3.483 1.00 65.14 H new ATOM 0 HA SER A 14 11.797 13.023 -3.862 1.00 33.33 H new ATOM 0 HB2 SER A 14 13.779 11.320 -3.954 1.00 74.12 H new ATOM 0 HB3 SER A 14 13.079 10.792 -5.471 1.00 74.12 H new ATOM 0 HG SER A 14 14.658 12.465 -5.767 1.00 55.33 H new ATOM 190 N ASN A 15 10.704 10.879 -6.139 1.00 73.12 N ATOM 191 CA ASN A 15 9.791 10.736 -7.268 1.00 10.53 C ATOM 192 C ASN A 15 8.340 10.737 -6.798 1.00 41.44 C ATOM 193 O ASN A 15 7.434 11.112 -7.543 1.00 2.01 O ATOM 194 CB ASN A 15 10.091 9.445 -8.032 1.00 51.34 C ATOM 195 CG ASN A 15 9.403 9.399 -9.383 1.00 51.55 C ATOM 196 OD1 ASN A 15 8.175 9.432 -9.467 1.00 30.13 O ATOM 197 ND2 ASN A 15 10.194 9.324 -10.447 1.00 73.44 N ATOM 0 H ASN A 15 11.275 10.055 -5.951 1.00 73.12 H new ATOM 0 HA ASN A 15 9.939 11.587 -7.933 1.00 10.53 H new ATOM 0 HB2 ASN A 15 11.168 9.351 -8.172 1.00 51.34 H new ATOM 0 HB3 ASN A 15 9.772 8.590 -7.435 1.00 51.34 H new ATOM 0 HD21 ASN A 15 9.789 9.291 -11.382 1.00 73.44 H new ATOM 0 HD22 ASN A 15 11.207 9.299 -10.329 1.00 73.44 H new ATOM 203 N LYS A 16 8.125 10.316 -5.556 1.00 24.14 N ATOM 204 CA LYS A 16 6.785 10.269 -4.984 1.00 14.04 C ATOM 205 C LYS A 16 5.959 9.160 -5.626 1.00 54.01 C ATOM 206 O LYS A 16 5.657 8.150 -4.990 1.00 4.05 O ATOM 207 CB LYS A 16 6.083 11.616 -5.168 1.00 65.02 C ATOM 208 CG LYS A 16 6.973 12.812 -4.879 1.00 40.05 C ATOM 209 CD LYS A 16 7.572 12.735 -3.484 1.00 3.12 C ATOM 210 CE LYS A 16 6.492 12.733 -2.413 1.00 43.24 C ATOM 211 NZ LYS A 16 6.227 11.363 -1.895 1.00 22.12 N ATOM 0 H LYS A 16 8.863 10.002 -4.926 1.00 24.14 H new ATOM 0 HA LYS A 16 6.878 10.058 -3.919 1.00 14.04 H new ATOM 0 HB2 LYS A 16 5.715 11.687 -6.191 1.00 65.02 H new ATOM 0 HB3 LYS A 16 5.213 11.655 -4.513 1.00 65.02 H new ATOM 0 HG2 LYS A 16 7.773 12.859 -5.618 1.00 40.05 H new ATOM 0 HG3 LYS A 16 6.394 13.730 -4.978 1.00 40.05 H new ATOM 0 HD2 LYS A 16 8.175 11.832 -3.395 1.00 3.12 H new ATOM 0 HD3 LYS A 16 8.240 13.582 -3.327 1.00 3.12 H new ATOM 0 HE2 LYS A 16 6.796 13.380 -1.590 1.00 43.24 H new ATOM 0 HE3 LYS A 16 5.573 13.150 -2.824 1.00 43.24 H new ATOM 0 HZ1 LYS A 16 5.838 11.425 -0.932 1.00 22.12 H new ATOM 0 HZ2 LYS A 16 5.543 10.884 -2.515 1.00 22.12 H new ATOM 0 HZ3 LYS A 16 7.115 10.822 -1.875 1.00 22.12 H new ATOM 221 N GLY A 17 5.595 9.354 -6.890 1.00 51.41 N ATOM 222 CA GLY A 17 4.807 8.361 -7.596 1.00 61.02 C ATOM 223 C GLY A 17 5.419 6.976 -7.522 1.00 24.11 C ATOM 224 O GLY A 17 4.707 5.982 -7.381 1.00 11.14 O ATOM 0 H GLY A 17 5.832 10.181 -7.438 1.00 51.41 H new ATOM 0 HA2 GLY A 17 3.802 8.334 -7.176 1.00 61.02 H new ATOM 0 HA3 GLY A 17 4.708 8.656 -8.641 1.00 61.02 H new ATOM 228 N ALA A 18 6.743 6.910 -7.621 1.00 32.13 N ATOM 229 CA ALA A 18 7.451 5.637 -7.564 1.00 52.30 C ATOM 230 C ALA A 18 7.191 4.923 -6.242 1.00 15.11 C ATOM 231 O ALA A 18 6.754 3.771 -6.223 1.00 51.23 O ATOM 232 CB ALA A 18 8.943 5.853 -7.765 1.00 11.15 C ATOM 0 H ALA A 18 7.347 7.723 -7.741 1.00 32.13 H new ATOM 0 HA ALA A 18 7.075 5.005 -8.368 1.00 52.30 H new ATOM 0 HB1 ALA A 18 9.459 4.894 -7.720 1.00 11.15 H new ATOM 0 HB2 ALA A 18 9.116 6.313 -8.738 1.00 11.15 H new ATOM 0 HB3 ALA A 18 9.325 6.507 -6.981 1.00 11.15 H new ATOM 238 N ILE A 19 7.463 5.612 -5.139 1.00 71.01 N ATOM 239 CA ILE A 19 7.258 5.043 -3.813 1.00 53.21 C ATOM 240 C ILE A 19 5.849 4.478 -3.670 1.00 15.04 C ATOM 241 O ILE A 19 5.666 3.356 -3.195 1.00 61.12 O ATOM 242 CB ILE A 19 7.494 6.090 -2.708 1.00 23.52 C ATOM 243 CG1 ILE A 19 8.913 6.655 -2.806 1.00 33.24 C ATOM 244 CG2 ILE A 19 7.256 5.476 -1.337 1.00 73.22 C ATOM 245 CD1 ILE A 19 8.969 8.049 -3.389 1.00 51.45 C ATOM 0 H ILE A 19 7.826 6.565 -5.137 1.00 71.01 H new ATOM 0 HA ILE A 19 7.984 4.238 -3.699 1.00 53.21 H new ATOM 0 HB ILE A 19 6.787 6.908 -2.845 1.00 23.52 H new ATOM 0 HG12 ILE A 19 9.360 6.667 -1.812 1.00 33.24 H new ATOM 0 HG13 ILE A 19 9.519 5.989 -3.420 1.00 33.24 H new ATOM 0 HG21 ILE A 19 7.427 6.228 -0.567 1.00 73.22 H new ATOM 0 HG22 ILE A 19 6.229 5.117 -1.272 1.00 73.22 H new ATOM 0 HG23 ILE A 19 7.942 4.642 -1.188 1.00 73.22 H new ATOM 0 HD11 ILE A 19 10.005 8.386 -3.428 1.00 51.45 H new ATOM 0 HD12 ILE A 19 8.552 8.039 -4.396 1.00 51.45 H new ATOM 0 HD13 ILE A 19 8.390 8.729 -2.763 1.00 51.45 H new ATOM 256 N ILE A 20 4.858 5.260 -4.083 1.00 10.13 N ATOM 257 CA ILE A 20 3.467 4.835 -4.003 1.00 53.52 C ATOM 258 C ILE A 20 3.240 3.542 -4.778 1.00 5.22 C ATOM 259 O ILE A 20 2.741 2.559 -4.233 1.00 64.53 O ATOM 260 CB ILE A 20 2.516 5.919 -4.546 1.00 14.24 C ATOM 261 CG1 ILE A 20 2.678 7.216 -3.750 1.00 1.02 C ATOM 262 CG2 ILE A 20 1.074 5.435 -4.491 1.00 22.23 C ATOM 263 CD1 ILE A 20 2.636 8.460 -4.609 1.00 41.51 C ATOM 0 H ILE A 20 4.993 6.191 -4.476 1.00 10.13 H new ATOM 0 HA ILE A 20 3.250 4.666 -2.948 1.00 53.52 H new ATOM 0 HB ILE A 20 2.773 6.118 -5.586 1.00 14.24 H new ATOM 0 HG12 ILE A 20 1.888 7.274 -3.001 1.00 1.02 H new ATOM 0 HG13 ILE A 20 3.626 7.187 -3.212 1.00 1.02 H new ATOM 0 HG21 ILE A 20 0.414 6.212 -4.878 1.00 22.23 H new ATOM 0 HG22 ILE A 20 0.969 4.535 -5.097 1.00 22.23 H new ATOM 0 HG23 ILE A 20 0.804 5.211 -3.459 1.00 22.23 H new ATOM 0 HD11 ILE A 20 2.757 9.341 -3.979 1.00 41.51 H new ATOM 0 HD12 ILE A 20 3.443 8.424 -5.341 1.00 41.51 H new ATOM 0 HD13 ILE A 20 1.678 8.513 -5.127 1.00 41.51 H new ATOM 274 N GLY A 21 3.614 3.550 -6.054 1.00 50.32 N ATOM 275 CA GLY A 21 3.446 2.372 -6.884 1.00 21.12 C ATOM 276 C GLY A 21 4.212 1.175 -6.355 1.00 15.53 C ATOM 277 O GLY A 21 3.755 0.037 -6.465 1.00 21.15 O ATOM 0 H GLY A 21 4.030 4.352 -6.527 1.00 50.32 H new ATOM 0 HA2 GLY A 21 2.387 2.123 -6.946 1.00 21.12 H new ATOM 0 HA3 GLY A 21 3.781 2.595 -7.897 1.00 21.12 H new ATOM 281 N LEU A 22 5.382 1.432 -5.780 1.00 11.15 N ATOM 282 CA LEU A 22 6.215 0.368 -5.232 1.00 32.24 C ATOM 283 C LEU A 22 5.507 -0.343 -4.084 1.00 71.41 C ATOM 284 O LEU A 22 5.360 -1.565 -4.094 1.00 72.15 O ATOM 285 CB LEU A 22 7.551 0.936 -4.748 1.00 62.14 C ATOM 286 CG LEU A 22 8.788 0.087 -5.043 1.00 72.44 C ATOM 287 CD1 LEU A 22 8.684 -1.265 -4.354 1.00 32.42 C ATOM 288 CD2 LEU A 22 8.968 -0.090 -6.544 1.00 20.35 C ATOM 0 H LEU A 22 5.775 2.368 -5.681 1.00 11.15 H new ATOM 0 HA LEU A 22 6.401 -0.357 -6.024 1.00 32.24 H new ATOM 0 HB2 LEU A 22 7.692 1.917 -5.202 1.00 62.14 H new ATOM 0 HB3 LEU A 22 7.489 1.089 -3.671 1.00 62.14 H new ATOM 0 HG LEU A 22 9.663 0.606 -4.651 1.00 72.44 H new ATOM 0 HD11 LEU A 22 9.573 -1.855 -4.575 1.00 32.42 H new ATOM 0 HD12 LEU A 22 8.604 -1.119 -3.277 1.00 32.42 H new ATOM 0 HD13 LEU A 22 7.800 -1.791 -4.716 1.00 32.42 H new ATOM 0 HD21 LEU A 22 9.853 -0.697 -6.735 1.00 20.35 H new ATOM 0 HD22 LEU A 22 8.091 -0.586 -6.960 1.00 20.35 H new ATOM 0 HD23 LEU A 22 9.089 0.886 -7.014 1.00 20.35 H new ATOM 299 N MET A 23 5.069 0.431 -3.097 1.00 73.24 N ATOM 300 CA MET A 23 4.370 -0.125 -1.942 1.00 3.45 C ATOM 301 C MET A 23 3.021 -0.705 -2.350 1.00 70.34 C ATOM 302 O MET A 23 2.721 -1.865 -2.066 1.00 2.15 O ATOM 303 CB MET A 23 4.174 0.951 -0.872 1.00 24.45 C ATOM 304 CG MET A 23 5.473 1.413 -0.230 1.00 51.14 C ATOM 305 SD MET A 23 6.206 0.158 0.835 1.00 32.02 S ATOM 306 CE MET A 23 7.794 -0.075 0.039 1.00 32.31 C ATOM 0 H MET A 23 5.185 1.444 -3.073 1.00 73.24 H new ATOM 0 HA MET A 23 4.981 -0.929 -1.531 1.00 3.45 H new ATOM 0 HB2 MET A 23 3.674 1.810 -1.319 1.00 24.45 H new ATOM 0 HB3 MET A 23 3.512 0.565 -0.097 1.00 24.45 H new ATOM 0 HG2 MET A 23 6.184 1.682 -1.011 1.00 51.14 H new ATOM 0 HG3 MET A 23 5.285 2.314 0.353 1.00 51.14 H new ATOM 0 HE1 MET A 23 8.367 -0.825 0.583 1.00 32.31 H new ATOM 0 HE2 MET A 23 7.641 -0.409 -0.987 1.00 32.31 H new ATOM 0 HE3 MET A 23 8.341 0.868 0.036 1.00 32.31 H new ATOM 314 N VAL A 24 2.209 0.108 -3.018 1.00 51.23 N ATOM 315 CA VAL A 24 0.890 -0.325 -3.465 1.00 4.55 C ATOM 316 C VAL A 24 0.990 -1.564 -4.349 1.00 3.42 C ATOM 317 O VAL A 24 0.101 -2.414 -4.346 1.00 4.12 O ATOM 318 CB VAL A 24 0.168 0.791 -4.244 1.00 32.42 C ATOM 319 CG1 VAL A 24 -1.189 0.307 -4.732 1.00 52.03 C ATOM 320 CG2 VAL A 24 0.021 2.033 -3.379 1.00 63.33 C ATOM 0 H VAL A 24 2.441 1.071 -3.262 1.00 51.23 H new ATOM 0 HA VAL A 24 0.314 -0.565 -2.571 1.00 4.55 H new ATOM 0 HB VAL A 24 0.769 1.052 -5.115 1.00 32.42 H new ATOM 0 HG11 VAL A 24 -1.685 1.108 -5.280 1.00 52.03 H new ATOM 0 HG12 VAL A 24 -1.054 -0.553 -5.388 1.00 52.03 H new ATOM 0 HG13 VAL A 24 -1.801 0.019 -3.878 1.00 52.03 H new ATOM 0 HG21 VAL A 24 -0.491 2.812 -3.944 1.00 63.33 H new ATOM 0 HG22 VAL A 24 -0.559 1.790 -2.489 1.00 63.33 H new ATOM 0 HG23 VAL A 24 1.008 2.389 -3.083 1.00 63.33 H new ATOM 330 N GLY A 25 2.080 -1.659 -5.104 1.00 22.11 N ATOM 331 CA GLY A 25 2.277 -2.798 -5.982 1.00 62.12 C ATOM 332 C GLY A 25 2.603 -4.067 -5.222 1.00 13.13 C ATOM 333 O GLY A 25 2.038 -5.126 -5.492 1.00 44.04 O ATOM 0 H GLY A 25 2.830 -0.968 -5.123 1.00 22.11 H new ATOM 0 HA2 GLY A 25 1.376 -2.955 -6.576 1.00 62.12 H new ATOM 0 HA3 GLY A 25 3.085 -2.579 -6.680 1.00 62.12 H new ATOM 337 N GLY A 26 3.521 -3.963 -4.265 1.00 2.15 N ATOM 338 CA GLY A 26 3.909 -5.120 -3.478 1.00 44.45 C ATOM 339 C GLY A 26 2.761 -5.670 -2.655 1.00 15.35 C ATOM 340 O GLY A 26 2.591 -6.885 -2.547 1.00 45.42 O ATOM 0 H GLY A 26 4.003 -3.098 -4.021 1.00 2.15 H new ATOM 0 HA2 GLY A 26 4.282 -5.899 -4.142 1.00 44.45 H new ATOM 0 HA3 GLY A 26 4.730 -4.846 -2.815 1.00 44.45 H new ATOM 344 N VAL A 27 1.972 -4.775 -2.068 1.00 3.32 N ATOM 345 CA VAL A 27 0.837 -5.177 -1.248 1.00 61.54 C ATOM 346 C VAL A 27 -0.267 -5.792 -2.103 1.00 20.33 C ATOM 347 O VAL A 27 -0.717 -6.909 -1.846 1.00 0.11 O ATOM 348 CB VAL A 27 0.259 -3.984 -0.464 1.00 35.11 C ATOM 349 CG1 VAL A 27 -0.781 -4.459 0.540 1.00 40.54 C ATOM 350 CG2 VAL A 27 1.372 -3.216 0.232 1.00 23.11 C ATOM 0 H VAL A 27 2.099 -3.766 -2.146 1.00 3.32 H new ATOM 0 HA VAL A 27 1.205 -5.921 -0.542 1.00 61.54 H new ATOM 0 HB VAL A 27 -0.231 -3.311 -1.168 1.00 35.11 H new ATOM 0 HG11 VAL A 27 -1.179 -3.603 1.085 1.00 40.54 H new ATOM 0 HG12 VAL A 27 -1.592 -4.962 0.013 1.00 40.54 H new ATOM 0 HG13 VAL A 27 -0.319 -5.153 1.242 1.00 40.54 H new ATOM 0 HG21 VAL A 27 0.946 -2.376 0.781 1.00 23.11 H new ATOM 0 HG22 VAL A 27 1.892 -3.877 0.925 1.00 23.11 H new ATOM 0 HG23 VAL A 27 2.077 -2.843 -0.511 1.00 23.11 H new ATOM 360 N VAL A 28 -0.700 -5.054 -3.121 1.00 34.34 N ATOM 361 CA VAL A 28 -1.750 -5.526 -4.015 1.00 35.12 C ATOM 362 C VAL A 28 -1.379 -6.868 -4.638 1.00 10.51 C ATOM 363 O VAL A 28 -2.153 -7.824 -4.582 1.00 32.32 O ATOM 364 CB VAL A 28 -2.029 -4.510 -5.138 1.00 74.32 C ATOM 365 CG1 VAL A 28 -2.942 -5.118 -6.194 1.00 14.25 C ATOM 366 CG2 VAL A 28 -2.637 -3.239 -4.567 1.00 14.40 C ATOM 0 H VAL A 28 -0.339 -4.127 -3.347 1.00 34.34 H new ATOM 0 HA VAL A 28 -2.650 -5.645 -3.412 1.00 35.12 H new ATOM 0 HB VAL A 28 -1.083 -4.252 -5.614 1.00 74.32 H new ATOM 0 HG11 VAL A 28 -3.128 -4.386 -6.979 1.00 14.25 H new ATOM 0 HG12 VAL A 28 -2.465 -5.998 -6.624 1.00 14.25 H new ATOM 0 HG13 VAL A 28 -3.888 -5.406 -5.735 1.00 14.25 H new ATOM 0 HG21 VAL A 28 -2.828 -2.532 -5.375 1.00 14.40 H new ATOM 0 HG22 VAL A 28 -3.575 -3.478 -4.065 1.00 14.40 H new ATOM 0 HG23 VAL A 28 -1.945 -2.794 -3.851 1.00 14.40 H new ATOM 376 N ILE A 29 -0.192 -6.930 -5.230 1.00 11.40 N ATOM 377 CA ILE A 29 0.283 -8.155 -5.862 1.00 64.22 C ATOM 378 C ILE A 29 0.350 -9.301 -4.860 1.00 13.32 C ATOM 379 O ILE A 29 -0.261 -10.350 -5.058 1.00 21.22 O ATOM 380 CB ILE A 29 1.673 -7.960 -6.496 1.00 40.41 C ATOM 381 CG1 ILE A 29 1.589 -6.980 -7.669 1.00 3.25 C ATOM 382 CG2 ILE A 29 2.239 -9.295 -6.954 1.00 33.24 C ATOM 383 CD1 ILE A 29 2.941 -6.572 -8.212 1.00 3.43 C ATOM 0 H ILE A 29 0.459 -6.147 -5.286 1.00 11.40 H new ATOM 0 HA ILE A 29 -0.433 -8.403 -6.646 1.00 64.22 H new ATOM 0 HB ILE A 29 2.343 -7.543 -5.745 1.00 40.41 H new ATOM 0 HG12 ILE A 29 1.006 -7.434 -8.471 1.00 3.25 H new ATOM 0 HG13 ILE A 29 1.050 -6.088 -7.349 1.00 3.25 H new ATOM 0 HG21 ILE A 29 3.222 -9.140 -7.400 1.00 33.24 H new ATOM 0 HG22 ILE A 29 2.330 -9.964 -6.099 1.00 33.24 H new ATOM 0 HG23 ILE A 29 1.572 -9.739 -7.693 1.00 33.24 H new ATOM 0 HD11 ILE A 29 2.806 -5.877 -9.041 1.00 3.43 H new ATOM 0 HD12 ILE A 29 3.519 -6.089 -7.424 1.00 3.43 H new ATOM 0 HD13 ILE A 29 3.474 -7.456 -8.563 1.00 3.43 H new ATOM 394 N ALA A 30 1.096 -9.092 -3.780 1.00 52.31 N ATOM 395 CA ALA A 30 1.241 -10.105 -2.742 1.00 20.54 C ATOM 396 C ALA A 30 -0.120 -10.585 -2.250 1.00 54.33 C ATOM 397 O ALA A 30 -0.382 -11.787 -2.186 1.00 54.25 O ATOM 398 CB ALA A 30 2.062 -9.561 -1.583 1.00 30.43 C ATOM 0 H ALA A 30 1.610 -8.229 -3.601 1.00 52.31 H new ATOM 0 HA ALA A 30 1.764 -10.959 -3.173 1.00 20.54 H new ATOM 0 HB1 ALA A 30 2.162 -10.329 -0.816 1.00 30.43 H new ATOM 0 HB2 ALA A 30 3.051 -9.275 -1.941 1.00 30.43 H new ATOM 0 HB3 ALA A 30 1.562 -8.689 -1.161 1.00 30.43 H new ATOM 404 N THR A 31 -0.986 -9.638 -1.901 1.00 11.31 N ATOM 405 CA THR A 31 -2.320 -9.963 -1.412 1.00 21.02 C ATOM 406 C THR A 31 -3.046 -10.893 -2.376 1.00 62.43 C ATOM 407 O THR A 31 -3.539 -11.950 -1.982 1.00 71.13 O ATOM 408 CB THR A 31 -3.167 -8.694 -1.204 1.00 42.52 C ATOM 409 OG1 THR A 31 -2.539 -7.838 -0.242 1.00 62.23 O ATOM 410 CG2 THR A 31 -4.569 -9.050 -0.735 1.00 64.22 C ATOM 0 H THR A 31 -0.787 -8.639 -1.948 1.00 11.31 H new ATOM 0 HA THR A 31 -2.192 -10.466 -0.453 1.00 21.02 H new ATOM 0 HB THR A 31 -3.242 -8.173 -2.159 1.00 42.52 H new ATOM 0 HG1 THR A 31 -1.706 -7.482 -0.615 1.00 62.23 H new ATOM 0 HG21 THR A 31 -5.148 -8.137 -0.595 1.00 64.22 H new ATOM 0 HG22 THR A 31 -5.055 -9.677 -1.483 1.00 64.22 H new ATOM 0 HG23 THR A 31 -4.510 -9.591 0.209 1.00 64.22 H new ATOM 418 N VAL A 32 -3.110 -10.493 -3.643 1.00 33.20 N ATOM 419 CA VAL A 32 -3.775 -11.293 -4.664 1.00 73.34 C ATOM 420 C VAL A 32 -3.228 -12.715 -4.692 1.00 25.22 C ATOM 421 O VAL A 32 -3.988 -13.685 -4.664 1.00 1.43 O ATOM 422 CB VAL A 32 -3.615 -10.665 -6.061 1.00 42.03 C ATOM 423 CG1 VAL A 32 -4.295 -11.526 -7.115 1.00 14.31 C ATOM 424 CG2 VAL A 32 -4.174 -9.250 -6.076 1.00 3.24 C ATOM 0 H VAL A 32 -2.709 -9.620 -3.986 1.00 33.20 H new ATOM 0 HA VAL A 32 -4.833 -11.320 -4.405 1.00 73.34 H new ATOM 0 HB VAL A 32 -2.552 -10.614 -6.298 1.00 42.03 H new ATOM 0 HG11 VAL A 32 -4.171 -11.066 -8.096 1.00 14.31 H new ATOM 0 HG12 VAL A 32 -3.844 -12.518 -7.120 1.00 14.31 H new ATOM 0 HG13 VAL A 32 -5.357 -11.611 -6.885 1.00 14.31 H new ATOM 0 HG21 VAL A 32 -4.053 -8.821 -7.071 1.00 3.24 H new ATOM 0 HG22 VAL A 32 -5.233 -9.274 -5.818 1.00 3.24 H new ATOM 0 HG23 VAL A 32 -3.638 -8.639 -5.350 1.00 3.24 H new ATOM 434 N ILE A 33 -1.906 -12.833 -4.748 1.00 25.14 N ATOM 435 CA ILE A 33 -1.256 -14.137 -4.779 1.00 33.55 C ATOM 436 C ILE A 33 -1.622 -14.963 -3.550 1.00 10.50 C ATOM 437 O ILE A 33 -1.850 -16.169 -3.643 1.00 21.23 O ATOM 438 CB ILE A 33 0.276 -14.002 -4.855 1.00 43.31 C ATOM 439 CG1 ILE A 33 0.681 -13.262 -6.132 1.00 33.02 C ATOM 440 CG2 ILE A 33 0.933 -15.374 -4.799 1.00 44.43 C ATOM 441 CD1 ILE A 33 0.339 -14.013 -7.399 1.00 11.22 C ATOM 0 H ILE A 33 -1.264 -12.041 -4.773 1.00 25.14 H new ATOM 0 HA ILE A 33 -1.612 -14.645 -5.675 1.00 33.55 H new ATOM 0 HB ILE A 33 0.618 -13.423 -3.997 1.00 43.31 H new ATOM 0 HG12 ILE A 33 0.188 -12.290 -6.151 1.00 33.02 H new ATOM 0 HG13 ILE A 33 1.755 -13.075 -6.109 1.00 33.02 H new ATOM 0 HG21 ILE A 33 2.016 -15.261 -4.854 1.00 44.43 H new ATOM 0 HG22 ILE A 33 0.666 -15.867 -3.864 1.00 44.43 H new ATOM 0 HG23 ILE A 33 0.588 -15.977 -5.639 1.00 44.43 H new ATOM 0 HD11 ILE A 33 0.654 -13.430 -8.264 1.00 11.22 H new ATOM 0 HD12 ILE A 33 0.853 -14.974 -7.402 1.00 11.22 H new ATOM 0 HD13 ILE A 33 -0.738 -14.177 -7.445 1.00 11.22 H new ATOM 452 N VAL A 34 -1.677 -14.304 -2.396 1.00 52.15 N ATOM 453 CA VAL A 34 -2.018 -14.975 -1.148 1.00 51.32 C ATOM 454 C VAL A 34 -3.442 -15.519 -1.187 1.00 52.11 C ATOM 455 O VAL A 34 -3.682 -16.683 -0.863 1.00 2.35 O ATOM 456 CB VAL A 34 -1.876 -14.026 0.057 1.00 62.42 C ATOM 457 CG1 VAL A 34 -2.279 -14.731 1.343 1.00 5.20 C ATOM 458 CG2 VAL A 34 -0.454 -13.496 0.152 1.00 11.34 C ATOM 0 H VAL A 34 -1.490 -13.306 -2.300 1.00 52.15 H new ATOM 0 HA VAL A 34 -1.319 -15.803 -1.033 1.00 51.32 H new ATOM 0 HB VAL A 34 -2.546 -13.179 -0.089 1.00 62.42 H new ATOM 0 HG11 VAL A 34 -2.172 -14.045 2.183 1.00 5.20 H new ATOM 0 HG12 VAL A 34 -3.317 -15.056 1.270 1.00 5.20 H new ATOM 0 HG13 VAL A 34 -1.637 -15.598 1.499 1.00 5.20 H new ATOM 0 HG21 VAL A 34 -0.371 -12.827 1.009 1.00 11.34 H new ATOM 0 HG22 VAL A 34 0.238 -14.330 0.274 1.00 11.34 H new ATOM 0 HG23 VAL A 34 -0.207 -12.951 -0.759 1.00 11.34 H new ATOM 468 N ILE A 35 -4.383 -14.669 -1.586 1.00 21.35 N ATOM 469 CA ILE A 35 -5.783 -15.066 -1.670 1.00 51.44 C ATOM 470 C ILE A 35 -5.971 -16.220 -2.649 1.00 13.03 C ATOM 471 O ILE A 35 -6.739 -17.149 -2.392 1.00 43.40 O ATOM 472 CB ILE A 35 -6.677 -13.889 -2.105 1.00 5.45 C ATOM 473 CG1 ILE A 35 -6.578 -12.745 -1.094 1.00 1.35 C ATOM 474 CG2 ILE A 35 -8.119 -14.347 -2.255 1.00 5.22 C ATOM 475 CD1 ILE A 35 -7.109 -13.101 0.276 1.00 14.12 C ATOM 0 H ILE A 35 -4.201 -13.702 -1.856 1.00 21.35 H new ATOM 0 HA ILE A 35 -6.079 -15.388 -0.672 1.00 51.44 H new ATOM 0 HB ILE A 35 -6.329 -13.526 -3.072 1.00 5.45 H new ATOM 0 HG12 ILE A 35 -5.535 -12.441 -1.003 1.00 1.35 H new ATOM 0 HG13 ILE A 35 -7.128 -11.885 -1.476 1.00 1.35 H new ATOM 0 HG21 ILE A 35 -8.738 -13.504 -2.563 1.00 5.22 H new ATOM 0 HG22 ILE A 35 -8.175 -15.133 -3.009 1.00 5.22 H new ATOM 0 HG23 ILE A 35 -8.479 -14.733 -1.301 1.00 5.22 H new ATOM 0 HD11 ILE A 35 -7.007 -12.243 0.940 1.00 14.12 H new ATOM 0 HD12 ILE A 35 -8.161 -13.376 0.198 1.00 14.12 H new ATOM 0 HD13 ILE A 35 -6.543 -13.941 0.679 1.00 14.12 H new ATOM 486 N THR A 36 -5.261 -16.158 -3.772 1.00 40.31 N ATOM 487 CA THR A 36 -5.348 -17.198 -4.789 1.00 30.51 C ATOM 488 C THR A 36 -4.721 -18.498 -4.301 1.00 14.13 C ATOM 489 O THR A 36 -5.323 -19.568 -4.406 1.00 55.21 O ATOM 490 CB THR A 36 -4.656 -16.766 -6.095 1.00 2.51 C ATOM 491 OG1 THR A 36 -3.356 -16.238 -5.809 1.00 2.32 O ATOM 492 CG2 THR A 36 -5.483 -15.719 -6.825 1.00 63.43 C ATOM 0 H THR A 36 -4.620 -15.398 -3.999 1.00 40.31 H new ATOM 0 HA THR A 36 -6.408 -17.360 -4.985 1.00 30.51 H new ATOM 0 HB THR A 36 -4.560 -17.642 -6.736 1.00 2.51 H new ATOM 0 HG1 THR A 36 -3.436 -15.298 -5.543 1.00 2.32 H new ATOM 0 HG21 THR A 36 -4.974 -15.429 -7.744 1.00 63.43 H new ATOM 0 HG22 THR A 36 -6.462 -16.133 -7.067 1.00 63.43 H new ATOM 0 HG23 THR A 36 -5.607 -14.844 -6.187 1.00 63.43 H new ATOM 500 N LEU A 37 -3.508 -18.401 -3.767 1.00 61.24 N ATOM 501 CA LEU A 37 -2.798 -19.570 -3.262 1.00 34.32 C ATOM 502 C LEU A 37 -3.596 -20.256 -2.157 1.00 70.24 C ATOM 503 O LEU A 37 -3.647 -21.485 -2.084 1.00 14.55 O ATOM 504 CB LEU A 37 -1.420 -19.167 -2.735 1.00 63.03 C ATOM 505 CG LEU A 37 -0.498 -20.314 -2.319 1.00 20.32 C ATOM 506 CD1 LEU A 37 -0.419 -21.360 -3.420 1.00 35.34 C ATOM 507 CD2 LEU A 37 0.889 -19.788 -1.980 1.00 74.04 C ATOM 0 H LEU A 37 -2.996 -17.524 -3.673 1.00 61.24 H new ATOM 0 HA LEU A 37 -2.674 -20.272 -4.086 1.00 34.32 H new ATOM 0 HB2 LEU A 37 -0.915 -18.583 -3.505 1.00 63.03 H new ATOM 0 HB3 LEU A 37 -1.559 -18.510 -1.876 1.00 63.03 H new ATOM 0 HG LEU A 37 -0.914 -20.784 -1.428 1.00 20.32 H new ATOM 0 HD11 LEU A 37 0.241 -22.169 -3.107 1.00 35.34 H new ATOM 0 HD12 LEU A 37 -1.414 -21.759 -3.615 1.00 35.34 H new ATOM 0 HD13 LEU A 37 -0.027 -20.903 -4.329 1.00 35.34 H new ATOM 0 HD21 LEU A 37 1.531 -20.618 -1.686 1.00 74.04 H new ATOM 0 HD22 LEU A 37 1.313 -19.292 -2.853 1.00 74.04 H new ATOM 0 HD23 LEU A 37 0.817 -19.076 -1.158 1.00 74.04 H new ATOM 518 N VAL A 38 -4.221 -19.455 -1.301 1.00 52.12 N ATOM 519 CA VAL A 38 -5.020 -19.984 -0.202 1.00 11.11 C ATOM 520 C VAL A 38 -6.356 -20.519 -0.702 1.00 61.34 C ATOM 521 O VAL A 38 -6.711 -21.670 -0.447 1.00 51.12 O ATOM 522 CB VAL A 38 -5.278 -18.911 0.873 1.00 4.54 C ATOM 523 CG1 VAL A 38 -6.173 -19.460 1.973 1.00 52.10 C ATOM 524 CG2 VAL A 38 -3.963 -18.404 1.447 1.00 21.30 C ATOM 0 H VAL A 38 -4.190 -18.437 -1.347 1.00 52.12 H new ATOM 0 HA VAL A 38 -4.448 -20.800 0.240 1.00 11.11 H new ATOM 0 HB VAL A 38 -5.792 -18.071 0.406 1.00 4.54 H new ATOM 0 HG11 VAL A 38 -6.344 -18.687 2.723 1.00 52.10 H new ATOM 0 HG12 VAL A 38 -7.127 -19.768 1.546 1.00 52.10 H new ATOM 0 HG13 VAL A 38 -5.690 -20.319 2.440 1.00 52.10 H new ATOM 0 HG21 VAL A 38 -4.165 -17.647 2.205 1.00 21.30 H new ATOM 0 HG22 VAL A 38 -3.419 -19.234 1.899 1.00 21.30 H new ATOM 0 HG23 VAL A 38 -3.362 -17.968 0.649 1.00 21.30 H new ATOM 534 N MET A 39 -7.095 -19.676 -1.416 1.00 41.14 N ATOM 535 CA MET A 39 -8.393 -20.065 -1.954 1.00 71.34 C ATOM 536 C MET A 39 -8.262 -21.280 -2.866 1.00 34.34 C ATOM 537 O MET A 39 -9.198 -22.070 -3.005 1.00 13.42 O ATOM 538 CB MET A 39 -9.020 -18.901 -2.724 1.00 4.24 C ATOM 539 CG MET A 39 -8.465 -18.733 -4.130 1.00 12.52 C ATOM 540 SD MET A 39 -9.480 -19.545 -5.378 1.00 65.42 S ATOM 541 CE MET A 39 -9.930 -18.150 -6.408 1.00 24.23 C ATOM 0 H MET A 39 -6.817 -18.719 -1.635 1.00 41.14 H new ATOM 0 HA MET A 39 -9.040 -20.329 -1.117 1.00 71.34 H new ATOM 0 HB2 MET A 39 -10.098 -19.054 -2.783 1.00 4.24 H new ATOM 0 HB3 MET A 39 -8.859 -17.978 -2.166 1.00 4.24 H new ATOM 0 HG2 MET A 39 -8.391 -17.671 -4.363 1.00 12.52 H new ATOM 0 HG3 MET A 39 -7.454 -19.139 -4.169 1.00 12.52 H new ATOM 0 HE1 MET A 39 -10.561 -18.492 -7.228 1.00 24.23 H new ATOM 0 HE2 MET A 39 -10.475 -17.418 -5.812 1.00 24.23 H new ATOM 0 HE3 MET A 39 -9.028 -17.690 -6.812 1.00 24.23 H new ATOM 549 N LEU A 40 -7.096 -21.426 -3.486 1.00 23.03 N ATOM 550 CA LEU A 40 -6.842 -22.546 -4.386 1.00 33.20 C ATOM 551 C LEU A 40 -6.795 -23.862 -3.616 1.00 70.32 C ATOM 552 O LEU A 40 -7.442 -24.839 -3.995 1.00 50.43 O ATOM 553 CB LEU A 40 -5.527 -22.334 -5.138 1.00 54.14 C ATOM 554 CG LEU A 40 -5.112 -23.454 -6.093 1.00 52.23 C ATOM 555 CD1 LEU A 40 -4.900 -22.906 -7.495 1.00 24.30 C ATOM 556 CD2 LEU A 40 -3.851 -24.143 -5.591 1.00 72.45 C ATOM 0 H LEU A 40 -6.311 -20.783 -3.382 1.00 23.03 H new ATOM 0 HA LEU A 40 -7.660 -22.596 -5.105 1.00 33.20 H new ATOM 0 HB2 LEU A 40 -5.602 -21.408 -5.707 1.00 54.14 H new ATOM 0 HB3 LEU A 40 -4.731 -22.194 -4.406 1.00 54.14 H new ATOM 0 HG LEU A 40 -5.914 -24.191 -6.130 1.00 52.23 H new ATOM 0 HD11 LEU A 40 -4.605 -23.716 -8.162 1.00 24.30 H new ATOM 0 HD12 LEU A 40 -5.827 -22.459 -7.855 1.00 24.30 H new ATOM 0 HD13 LEU A 40 -4.116 -22.149 -7.475 1.00 24.30 H new ATOM 0 HD21 LEU A 40 -3.570 -24.937 -6.283 1.00 72.45 H new ATOM 0 HD22 LEU A 40 -3.041 -23.416 -5.525 1.00 72.45 H new ATOM 0 HD23 LEU A 40 -4.037 -24.570 -4.605 1.00 72.45 H new ATOM 567 N LYS A 41 -6.027 -23.881 -2.533 1.00 12.13 N ATOM 568 CA LYS A 41 -5.897 -25.076 -1.706 1.00 44.15 C ATOM 569 C LYS A 41 -7.268 -25.618 -1.317 1.00 55.30 C ATOM 570 O LYS A 41 -7.670 -26.695 -1.758 1.00 54.34 O ATOM 571 CB LYS A 41 -5.082 -24.765 -0.449 1.00 61.25 C ATOM 572 CG LYS A 41 -4.148 -25.888 -0.037 1.00 2.34 C ATOM 573 CD LYS A 41 -4.906 -27.178 0.224 1.00 64.41 C ATOM 574 CE LYS A 41 -4.737 -28.166 -0.921 1.00 51.34 C ATOM 575 NZ LYS A 41 -3.558 -29.051 -0.719 1.00 22.15 N ATOM 0 H LYS A 41 -5.484 -23.082 -2.206 1.00 12.13 H new ATOM 0 HA LYS A 41 -5.377 -25.837 -2.288 1.00 44.15 H new ATOM 0 HB2 LYS A 41 -4.497 -23.861 -0.620 1.00 61.25 H new ATOM 0 HB3 LYS A 41 -5.765 -24.552 0.373 1.00 61.25 H new ATOM 0 HG2 LYS A 41 -3.408 -26.052 -0.820 1.00 2.34 H new ATOM 0 HG3 LYS A 41 -3.603 -25.598 0.861 1.00 2.34 H new ATOM 0 HD2 LYS A 41 -4.550 -27.629 1.150 1.00 64.41 H new ATOM 0 HD3 LYS A 41 -5.964 -26.958 0.362 1.00 64.41 H new ATOM 0 HE2 LYS A 41 -5.637 -28.775 -1.012 1.00 51.34 H new ATOM 0 HE3 LYS A 41 -4.626 -27.621 -1.858 1.00 51.34 H new ATOM 0 HZ1 LYS A 41 -3.477 -29.710 -1.520 1.00 22.15 H new ATOM 0 HZ2 LYS A 41 -2.696 -28.472 -0.658 1.00 22.15 H new ATOM 0 HZ3 LYS A 41 -3.676 -29.591 0.162 1.00 22.15 H new ATOM 585 N LYS A 42 -7.983 -24.865 -0.486 1.00 24.42 N ATOM 586 CA LYS A 42 -9.310 -25.270 -0.038 1.00 53.14 C ATOM 587 C LYS A 42 -10.232 -24.061 0.090 1.00 40.21 C ATOM 588 O LYS A 42 -11.382 -24.094 -0.349 1.00 71.30 O ATOM 589 CB LYS A 42 -9.218 -25.999 1.304 1.00 11.42 C ATOM 590 CG LYS A 42 -8.396 -25.257 2.344 1.00 52.33 C ATOM 591 CD LYS A 42 -8.131 -26.120 3.566 1.00 2.24 C ATOM 592 CE LYS A 42 -9.421 -26.474 4.289 1.00 64.23 C ATOM 593 NZ LYS A 42 -10.230 -25.264 4.604 1.00 22.43 N ATOM 0 H LYS A 42 -7.665 -23.972 -0.110 1.00 24.42 H new ATOM 0 HA LYS A 42 -9.727 -25.947 -0.783 1.00 53.14 H new ATOM 0 HB2 LYS A 42 -10.224 -26.156 1.693 1.00 11.42 H new ATOM 0 HB3 LYS A 42 -8.781 -26.985 1.143 1.00 11.42 H new ATOM 0 HG2 LYS A 42 -7.448 -24.946 1.905 1.00 52.33 H new ATOM 0 HG3 LYS A 42 -8.921 -24.350 2.645 1.00 52.33 H new ATOM 0 HD2 LYS A 42 -7.620 -27.034 3.263 1.00 2.24 H new ATOM 0 HD3 LYS A 42 -7.464 -25.592 4.248 1.00 2.24 H new ATOM 0 HE2 LYS A 42 -10.009 -27.153 3.672 1.00 64.23 H new ATOM 0 HE3 LYS A 42 -9.186 -27.004 5.212 1.00 64.23 H new ATOM 0 HZ1 LYS A 42 -10.959 -25.506 5.305 1.00 22.43 H new ATOM 0 HZ2 LYS A 42 -9.611 -24.523 4.990 1.00 22.43 H new ATOM 0 HZ3 LYS A 42 -10.686 -24.916 3.737 1.00 22.43 H new ATOM 603 N LYS A 43 -9.720 -22.994 0.693 1.00 3.51 N ATOM 604 CA LYS A 43 -10.495 -21.772 0.876 1.00 15.11 C ATOM 605 C LYS A 43 -9.597 -20.615 1.301 1.00 13.10 C ATOM 606 O LYS A 43 -9.406 -20.371 2.493 1.00 12.54 O ATOM 607 CB LYS A 43 -11.591 -21.992 1.923 1.00 44.32 C ATOM 608 CG LYS A 43 -12.632 -20.886 1.953 1.00 15.10 C ATOM 609 CD LYS A 43 -13.882 -21.318 2.702 1.00 11.00 C ATOM 610 CE LYS A 43 -13.584 -21.607 4.165 1.00 32.32 C ATOM 611 NZ LYS A 43 -14.791 -21.440 5.021 1.00 22.44 N ATOM 0 H LYS A 43 -8.771 -22.950 1.064 1.00 3.51 H new ATOM 0 HA LYS A 43 -10.956 -21.518 -0.078 1.00 15.11 H new ATOM 0 HB2 LYS A 43 -12.087 -22.942 1.724 1.00 44.32 H new ATOM 0 HB3 LYS A 43 -11.131 -22.073 2.908 1.00 44.32 H new ATOM 0 HG2 LYS A 43 -12.210 -20.000 2.428 1.00 15.10 H new ATOM 0 HG3 LYS A 43 -12.896 -20.606 0.933 1.00 15.10 H new ATOM 0 HD2 LYS A 43 -14.638 -20.536 2.631 1.00 11.00 H new ATOM 0 HD3 LYS A 43 -14.299 -22.208 2.232 1.00 11.00 H new ATOM 0 HE2 LYS A 43 -13.206 -22.625 4.264 1.00 32.32 H new ATOM 0 HE3 LYS A 43 -12.796 -20.939 4.514 1.00 32.32 H new ATOM 0 HZ1 LYS A 43 -14.546 -21.646 6.011 1.00 22.44 H new ATOM 0 HZ2 LYS A 43 -15.137 -20.462 4.946 1.00 22.44 H new ATOM 0 HZ3 LYS A 43 -15.534 -22.095 4.705 1.00 22.44 H new TER 621 LYS A 43