USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS :FLIP no HD1:sc= -0.807 F(o=-1.9,f=-0.81) USER MOD Set 1.2: A 29 GLN :FLIP amide:sc= 0 F(o=-1.9,f=-0.81) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.134 X(o=-0.13,f=0.22) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 9 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.055) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 160:sc= 1.88 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0634 F(o=-0.58,f=-0.063) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 165:sc= -0.27 USER MOD Single : A 32 GLN : amide:sc= -0.0767 K(o=-0.077,f=-0.62) USER MOD Single : A 34 THR OG1 : rot -134:sc= -0.35 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.142) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0163) USER MOD Single : A 48 SER OG : rot 56:sc= 0.515 USER MOD Single : A 50 GLN : amide:sc= -4.51! C(o=-4.5!,f=-4.1!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.912 14.842 14.208 1.00 65.22 N1+ ATOM 2 CA TYR A 1 7.184 13.578 14.211 1.00 62.00 C ATOM 3 C TYR A 1 8.048 12.450 13.657 1.00 20.31 C ATOM 4 O TYR A 1 8.377 12.430 12.471 1.00 54.52 O ATOM 5 CB TYR A 1 5.900 13.704 13.390 1.00 40.31 C ATOM 6 CG TYR A 1 4.989 12.504 13.504 1.00 73.41 C ATOM 7 CD1 TYR A 1 5.122 11.420 12.643 1.00 3.53 C ATOM 8 CD2 TYR A 1 3.993 12.452 14.472 1.00 50.14 C ATOM 9 CE1 TYR A 1 4.291 10.322 12.744 1.00 53.23 C ATOM 10 CE2 TYR A 1 3.157 11.357 14.580 1.00 64.43 C ATOM 11 CZ TYR A 1 3.311 10.294 13.714 1.00 42.40 C ATOM 12 OH TYR A 1 2.481 9.202 13.817 1.00 34.13 O ATOM 0 H1 TYR A 1 7.303 15.594 14.589 1.00 65.22 H new ATOM 0 H2 TYR A 1 8.764 14.753 14.798 1.00 65.22 H new ATOM 0 H3 TYR A 1 8.189 15.081 13.234 1.00 65.22 H new ATOM 0 HA TYR A 1 6.926 13.339 15.243 1.00 62.00 H new ATOM 0 HB2 TYR A 1 5.358 14.593 13.713 1.00 40.31 H new ATOM 0 HB3 TYR A 1 6.162 13.853 12.342 1.00 40.31 H new ATOM 0 HD1 TYR A 1 5.888 11.437 11.882 1.00 3.53 H new ATOM 0 HD2 TYR A 1 3.870 13.282 15.152 1.00 50.14 H new ATOM 0 HE1 TYR A 1 4.408 9.489 12.067 1.00 53.23 H new ATOM 0 HE2 TYR A 1 2.388 11.333 15.338 1.00 64.43 H new ATOM 0 HH TYR A 1 1.847 9.341 14.552 1.00 34.13 H new ATOM 21 N ARG A 2 8.413 11.511 14.525 1.00 11.33 N ATOM 22 CA ARG A 2 9.239 10.379 14.124 1.00 53.20 C ATOM 23 C ARG A 2 8.441 9.403 13.263 1.00 61.22 C ATOM 24 O ARG A 2 7.222 9.296 13.396 1.00 31.02 O ATOM 25 CB ARG A 2 9.787 9.659 15.356 1.00 70.11 C ATOM 26 CG ARG A 2 8.706 9.086 16.259 1.00 3.12 C ATOM 27 CD ARG A 2 8.329 7.671 15.849 1.00 43.21 C ATOM 28 NE ARG A 2 7.827 6.891 16.976 1.00 71.30 N ATOM 29 CZ ARG A 2 7.709 5.567 16.959 1.00 52.42 C ATOM 30 NH1 ARG A 2 8.056 4.881 15.879 1.00 41.41 N ATOM 31 NH2 ARG A 2 7.244 4.928 18.024 1.00 13.23 N ATOM 0 H ARG A 2 8.149 11.512 15.510 1.00 11.33 H new ATOM 0 HA ARG A 2 10.073 10.760 13.534 1.00 53.20 H new ATOM 0 HB2 ARG A 2 10.444 8.851 15.032 1.00 70.11 H new ATOM 0 HB3 ARG A 2 10.398 10.355 15.931 1.00 70.11 H new ATOM 0 HG2 ARG A 2 9.055 9.086 17.291 1.00 3.12 H new ATOM 0 HG3 ARG A 2 7.823 9.724 16.221 1.00 3.12 H new ATOM 0 HD2 ARG A 2 7.570 7.710 15.068 1.00 43.21 H new ATOM 0 HD3 ARG A 2 9.200 7.173 15.422 1.00 43.21 H new ATOM 0 HE ARG A 2 7.552 7.389 17.823 1.00 71.30 H new ATOM 0 HH11 ARG A 2 8.415 5.369 15.058 1.00 41.41 H new ATOM 0 HH12 ARG A 2 7.964 3.865 15.869 1.00 41.41 H new ATOM 0 HH21 ARG A 2 6.977 5.452 18.857 1.00 13.23 H new ATOM 0 HH22 ARG A 2 7.154 3.912 18.010 1.00 13.23 H new ATOM 42 N GLN A 3 9.139 8.693 12.382 1.00 14.11 N ATOM 43 CA GLN A 3 8.495 7.727 11.500 1.00 51.12 C ATOM 44 C GLN A 3 9.524 6.788 10.878 1.00 54.23 C ATOM 45 O GLN A 3 10.727 7.034 10.951 1.00 4.42 O ATOM 46 CB GLN A 3 7.715 8.449 10.400 1.00 61.32 C ATOM 47 CG GLN A 3 8.498 9.569 9.733 1.00 25.32 C ATOM 48 CD GLN A 3 7.944 9.940 8.373 1.00 12.43 C ATOM 49 OE1 GLN A 3 7.277 10.964 8.219 1.00 11.22 O ATOM 50 NE2 GLN A 3 8.216 9.108 7.375 1.00 62.35 N ATOM 0 H GLN A 3 10.149 8.769 12.260 1.00 14.11 H new ATOM 0 HA GLN A 3 7.802 7.134 12.097 1.00 51.12 H new ATOM 0 HB2 GLN A 3 7.417 7.724 9.642 1.00 61.32 H new ATOM 0 HB3 GLN A 3 6.800 8.860 10.825 1.00 61.32 H new ATOM 0 HG2 GLN A 3 8.487 10.448 10.377 1.00 25.32 H new ATOM 0 HG3 GLN A 3 9.539 9.265 9.626 1.00 25.32 H new ATOM 0 HE21 GLN A 3 8.772 8.271 7.546 1.00 62.35 H new ATOM 0 HE22 GLN A 3 7.869 9.306 6.437 1.00 62.35 H new ATOM 57 N SER A 4 9.042 5.710 10.267 1.00 2.21 N ATOM 58 CA SER A 4 9.919 4.732 9.635 1.00 24.43 C ATOM 59 C SER A 4 9.749 4.747 8.120 1.00 5.55 C ATOM 60 O SER A 4 8.843 5.392 7.592 1.00 13.24 O ATOM 61 CB SER A 4 9.631 3.331 10.179 1.00 3.03 C ATOM 62 OG SER A 4 10.752 2.480 10.014 1.00 1.11 O ATOM 0 H SER A 4 8.048 5.492 10.197 1.00 2.21 H new ATOM 0 HA SER A 4 10.949 5.000 9.869 1.00 24.43 H new ATOM 0 HB2 SER A 4 9.371 3.394 11.236 1.00 3.03 H new ATOM 0 HB3 SER A 4 8.769 2.907 9.663 1.00 3.03 H new ATOM 0 HG SER A 4 10.543 1.591 10.371 1.00 1.11 H new ATOM 67 N MET A 5 10.628 4.032 7.425 1.00 15.11 N ATOM 68 CA MET A 5 10.573 3.962 5.969 1.00 42.04 C ATOM 69 C MET A 5 9.529 2.948 5.512 1.00 4.34 C ATOM 70 O MET A 5 8.954 3.081 4.432 1.00 32.50 O ATOM 71 CB MET A 5 11.946 3.588 5.405 1.00 55.55 C ATOM 72 CG MET A 5 12.344 2.147 5.678 1.00 13.01 C ATOM 73 SD MET A 5 14.130 1.931 5.804 1.00 13.00 S ATOM 74 CE MET A 5 14.273 1.250 7.454 1.00 51.13 C ATOM 0 H MET A 5 11.386 3.494 7.846 1.00 15.11 H new ATOM 0 HA MET A 5 10.288 4.944 5.592 1.00 42.04 H new ATOM 0 HB2 MET A 5 11.946 3.758 4.328 1.00 55.55 H new ATOM 0 HB3 MET A 5 12.698 4.251 5.833 1.00 55.55 H new ATOM 0 HG2 MET A 5 11.876 1.814 6.604 1.00 13.01 H new ATOM 0 HG3 MET A 5 11.960 1.511 4.880 1.00 13.01 H new ATOM 0 HE1 MET A 5 15.322 1.062 7.680 1.00 51.13 H new ATOM 0 HE2 MET A 5 13.868 1.958 8.176 1.00 51.13 H new ATOM 0 HE3 MET A 5 13.716 0.315 7.511 1.00 51.13 H new ATOM 82 N ASN A 6 9.290 1.936 6.340 1.00 1.52 N ATOM 83 CA ASN A 6 8.316 0.900 6.020 1.00 12.12 C ATOM 84 C ASN A 6 7.522 0.498 7.259 1.00 24.32 C ATOM 85 O ASN A 6 7.976 0.684 8.387 1.00 62.44 O ATOM 86 CB ASN A 6 9.018 -0.324 5.431 1.00 75.32 C ATOM 87 CG ASN A 6 8.134 -1.087 4.463 1.00 64.33 C ATOM 88 OD1 ASN A 6 7.861 -2.273 4.656 1.00 42.44 O ATOM 89 ND2 ASN A 6 7.683 -0.409 3.414 1.00 14.35 N ATOM 0 H ASN A 6 9.758 1.812 7.238 1.00 1.52 H new ATOM 0 HA ASN A 6 7.623 1.303 5.282 1.00 12.12 H new ATOM 0 HB2 ASN A 6 9.926 -0.007 4.917 1.00 75.32 H new ATOM 0 HB3 ASN A 6 9.325 -0.988 6.239 1.00 75.32 H new ATOM 0 HD21 ASN A 6 7.085 -0.869 2.728 1.00 14.35 H new ATOM 0 HD22 ASN A 6 7.935 0.572 3.294 1.00 14.35 H new ATOM 95 N ASN A 7 6.333 -0.055 7.041 1.00 64.00 N ATOM 96 CA ASN A 7 5.476 -0.483 8.140 1.00 13.21 C ATOM 97 C ASN A 7 6.125 -1.619 8.925 1.00 72.32 C ATOM 98 O ASN A 7 6.619 -1.417 10.035 1.00 71.44 O ATOM 99 CB ASN A 7 4.113 -0.931 7.607 1.00 11.40 C ATOM 100 CG ASN A 7 3.311 0.221 7.032 1.00 72.14 C ATOM 101 OD1 ASN A 7 3.741 1.373 7.074 1.00 2.52 O ATOM 102 ND2 ASN A 7 2.137 -0.087 6.492 1.00 63.14 N ATOM 0 H ASN A 7 5.941 -0.217 6.113 1.00 64.00 H new ATOM 0 HA ASN A 7 5.336 0.365 8.810 1.00 13.21 H new ATOM 0 HB2 ASN A 7 4.258 -1.689 6.837 1.00 11.40 H new ATOM 0 HB3 ASN A 7 3.547 -1.398 8.412 1.00 11.40 H new ATOM 0 HD21 ASN A 7 1.552 0.646 6.090 1.00 63.14 H new ATOM 0 HD22 ASN A 7 1.820 -1.056 6.479 1.00 63.14 H new ATOM 108 N PHE A 8 6.121 -2.813 8.341 1.00 52.23 N ATOM 109 CA PHE A 8 6.708 -3.981 8.985 1.00 60.32 C ATOM 110 C PHE A 8 7.605 -4.745 8.015 1.00 52.22 C ATOM 111 O PHE A 8 7.819 -4.312 6.882 1.00 62.30 O ATOM 112 CB PHE A 8 5.610 -4.904 9.517 1.00 51.52 C ATOM 113 CG PHE A 8 4.499 -5.142 8.533 1.00 41.41 C ATOM 114 CD1 PHE A 8 4.744 -5.795 7.336 1.00 11.41 C ATOM 115 CD2 PHE A 8 3.211 -4.710 8.806 1.00 15.10 C ATOM 116 CE1 PHE A 8 3.724 -6.015 6.430 1.00 50.23 C ATOM 117 CE2 PHE A 8 2.187 -4.928 7.903 1.00 4.23 C ATOM 118 CZ PHE A 8 2.444 -5.580 6.712 1.00 22.25 C ATOM 0 H PHE A 8 5.717 -2.996 7.422 1.00 52.23 H new ATOM 0 HA PHE A 8 7.317 -3.635 9.820 1.00 60.32 H new ATOM 0 HB2 PHE A 8 6.053 -5.861 9.792 1.00 51.52 H new ATOM 0 HB3 PHE A 8 5.193 -4.473 10.427 1.00 51.52 H new ATOM 0 HD1 PHE A 8 5.743 -6.136 7.108 1.00 11.41 H new ATOM 0 HD2 PHE A 8 3.005 -4.198 9.734 1.00 15.10 H new ATOM 0 HE1 PHE A 8 3.928 -6.527 5.501 1.00 50.23 H new ATOM 0 HE2 PHE A 8 1.187 -4.589 8.128 1.00 4.23 H new ATOM 0 HZ PHE A 8 1.646 -5.749 6.004 1.00 22.25 H new ATOM 127 N GLN A 9 8.124 -5.881 8.467 1.00 11.43 N ATOM 128 CA GLN A 9 8.998 -6.704 7.639 1.00 24.13 C ATOM 129 C GLN A 9 8.212 -7.374 6.517 1.00 50.23 C ATOM 130 O GLN A 9 8.508 -7.185 5.338 1.00 21.33 O ATOM 131 CB GLN A 9 9.695 -7.765 8.493 1.00 3.31 C ATOM 132 CG GLN A 9 11.062 -7.333 9.001 1.00 74.42 C ATOM 133 CD GLN A 9 11.460 -8.046 10.278 1.00 23.14 C ATOM 134 OE1 GLN A 9 12.537 -8.637 10.364 1.00 42.14 O ATOM 135 NE2 GLN A 9 10.591 -7.993 11.281 1.00 25.25 N ATOM 0 H GLN A 9 7.955 -6.253 9.402 1.00 11.43 H new ATOM 0 HA GLN A 9 9.751 -6.054 7.193 1.00 24.13 H new ATOM 0 HB2 GLN A 9 9.060 -8.009 9.345 1.00 3.31 H new ATOM 0 HB3 GLN A 9 9.806 -8.677 7.906 1.00 3.31 H new ATOM 0 HG2 GLN A 9 11.810 -7.528 8.232 1.00 74.42 H new ATOM 0 HG3 GLN A 9 11.057 -6.257 9.176 1.00 74.42 H new ATOM 0 HE21 GLN A 9 9.710 -7.492 11.166 1.00 25.25 H new ATOM 0 HE22 GLN A 9 10.805 -8.453 12.166 1.00 25.25 H new ATOM 142 N GLY A 10 7.207 -8.160 6.893 1.00 73.54 N ATOM 143 CA GLY A 10 6.394 -8.847 5.906 1.00 50.13 C ATOM 144 C GLY A 10 5.463 -9.867 6.531 1.00 54.13 C ATOM 145 O GLY A 10 5.737 -11.068 6.505 1.00 12.11 O ATOM 0 H GLY A 10 6.942 -8.333 7.863 1.00 73.54 H new ATOM 0 HA2 GLY A 10 5.807 -8.116 5.351 1.00 50.13 H new ATOM 0 HA3 GLY A 10 7.044 -9.345 5.187 1.00 50.13 H new ATOM 149 N LEU A 11 4.359 -9.390 7.096 1.00 65.54 N ATOM 150 CA LEU A 11 3.384 -10.269 7.733 1.00 62.21 C ATOM 151 C LEU A 11 2.070 -10.276 6.959 1.00 44.42 C ATOM 152 O LEU A 11 1.523 -11.336 6.655 1.00 34.31 O ATOM 153 CB LEU A 11 3.137 -9.827 9.176 1.00 34.14 C ATOM 154 CG LEU A 11 3.174 -8.320 9.432 1.00 21.25 C ATOM 155 CD1 LEU A 11 2.011 -7.900 10.319 1.00 71.10 C ATOM 156 CD2 LEU A 11 4.499 -7.919 10.064 1.00 72.53 C ATOM 0 H LEU A 11 4.117 -8.400 7.126 1.00 65.54 H new ATOM 0 HA LEU A 11 3.789 -11.281 7.734 1.00 62.21 H new ATOM 0 HB2 LEU A 11 2.164 -10.205 9.489 1.00 34.14 H new ATOM 0 HB3 LEU A 11 3.883 -10.302 9.813 1.00 34.14 H new ATOM 0 HG LEU A 11 3.079 -7.806 8.475 1.00 21.25 H new ATOM 0 HD11 LEU A 11 2.054 -6.824 10.490 1.00 71.10 H new ATOM 0 HD12 LEU A 11 1.070 -8.152 9.829 1.00 71.10 H new ATOM 0 HD13 LEU A 11 2.074 -8.422 11.274 1.00 71.10 H new ATOM 0 HD21 LEU A 11 4.508 -6.843 10.239 1.00 72.53 H new ATOM 0 HD22 LEU A 11 4.623 -8.442 11.012 1.00 72.53 H new ATOM 0 HD23 LEU A 11 5.317 -8.184 9.394 1.00 72.53 H new ATOM 167 N ARG A 12 1.571 -9.086 6.639 1.00 51.33 N ATOM 168 CA ARG A 12 0.322 -8.955 5.898 1.00 61.35 C ATOM 169 C ARG A 12 0.592 -8.726 4.414 1.00 54.41 C ATOM 170 O ARG A 12 -0.323 -8.426 3.646 1.00 71.10 O ATOM 171 CB ARG A 12 -0.511 -7.803 6.461 1.00 40.22 C ATOM 172 CG ARG A 12 -1.054 -8.068 7.855 1.00 31.14 C ATOM 173 CD ARG A 12 -1.754 -6.843 8.423 1.00 22.14 C ATOM 174 NE ARG A 12 -2.659 -7.187 9.517 1.00 64.44 N ATOM 175 CZ ARG A 12 -3.846 -7.755 9.338 1.00 11.51 C ATOM 176 NH1 ARG A 12 -4.270 -8.040 8.114 1.00 33.24 N ATOM 177 NH2 ARG A 12 -4.612 -8.037 10.383 1.00 72.30 N ATOM 0 H ARG A 12 2.013 -8.199 6.881 1.00 51.33 H new ATOM 0 HA ARG A 12 -0.236 -9.885 6.008 1.00 61.35 H new ATOM 0 HB2 ARG A 12 0.101 -6.901 6.484 1.00 40.22 H new ATOM 0 HB3 ARG A 12 -1.345 -7.606 5.787 1.00 40.22 H new ATOM 0 HG2 ARG A 12 -1.752 -8.904 7.822 1.00 31.14 H new ATOM 0 HG3 ARG A 12 -0.237 -8.360 8.515 1.00 31.14 H new ATOM 0 HD2 ARG A 12 -1.008 -6.132 8.779 1.00 22.14 H new ATOM 0 HD3 ARG A 12 -2.315 -6.346 7.631 1.00 22.14 H new ATOM 0 HE ARG A 12 -2.363 -6.980 10.471 1.00 64.44 H new ATOM 0 HH11 ARG A 12 -3.684 -7.823 7.308 1.00 33.24 H new ATOM 0 HH12 ARG A 12 -5.182 -8.476 7.979 1.00 33.24 H new ATOM 0 HH21 ARG A 12 -4.290 -7.818 11.326 1.00 72.30 H new ATOM 0 HH22 ARG A 12 -5.524 -8.473 10.244 1.00 72.30 H new ATOM 188 N SER A 13 1.853 -8.867 4.018 1.00 13.42 N ATOM 189 CA SER A 13 2.244 -8.669 2.627 1.00 74.03 C ATOM 190 C SER A 13 1.436 -9.575 1.703 1.00 53.33 C ATOM 191 O SER A 13 0.863 -9.119 0.712 1.00 73.54 O ATOM 192 CB SER A 13 3.737 -8.946 2.451 1.00 45.22 C ATOM 193 OG SER A 13 3.990 -9.634 1.238 1.00 23.30 O ATOM 0 H SER A 13 2.621 -9.118 4.641 1.00 13.42 H new ATOM 0 HA SER A 13 2.040 -7.632 2.362 1.00 74.03 H new ATOM 0 HB2 SER A 13 4.288 -8.005 2.461 1.00 45.22 H new ATOM 0 HB3 SER A 13 4.102 -9.538 3.291 1.00 45.22 H new ATOM 0 HG SER A 13 4.952 -9.797 1.149 1.00 23.30 H new ATOM 198 N PHE A 14 1.393 -10.862 2.034 1.00 42.44 N ATOM 199 CA PHE A 14 0.657 -11.834 1.233 1.00 45.21 C ATOM 200 C PHE A 14 0.773 -13.231 1.832 1.00 64.24 C ATOM 201 O PHE A 14 1.782 -13.572 2.451 1.00 53.43 O ATOM 202 CB PHE A 14 1.176 -11.838 -0.206 1.00 72.24 C ATOM 203 CG PHE A 14 0.564 -12.912 -1.061 1.00 23.41 C ATOM 204 CD1 PHE A 14 0.914 -14.241 -0.881 1.00 73.12 C ATOM 205 CD2 PHE A 14 -0.359 -12.593 -2.042 1.00 52.45 C ATOM 206 CE1 PHE A 14 0.353 -15.232 -1.664 1.00 73.22 C ATOM 207 CE2 PHE A 14 -0.923 -13.580 -2.829 1.00 13.52 C ATOM 208 CZ PHE A 14 -0.566 -14.900 -2.641 1.00 61.12 C ATOM 0 H PHE A 14 1.859 -11.256 2.851 1.00 42.44 H new ATOM 0 HA PHE A 14 -0.394 -11.545 1.231 1.00 45.21 H new ATOM 0 HB2 PHE A 14 0.976 -10.867 -0.659 1.00 72.24 H new ATOM 0 HB3 PHE A 14 2.258 -11.967 -0.193 1.00 72.24 H new ATOM 0 HD1 PHE A 14 1.633 -14.505 -0.120 1.00 73.12 H new ATOM 0 HD2 PHE A 14 -0.642 -11.562 -2.194 1.00 52.45 H new ATOM 0 HE1 PHE A 14 0.632 -16.264 -1.513 1.00 73.22 H new ATOM 0 HE2 PHE A 14 -1.643 -13.318 -3.591 1.00 13.52 H new ATOM 0 HZ PHE A 14 -1.004 -15.672 -3.256 1.00 61.12 H new ATOM 217 N GLY A 15 -0.267 -14.038 1.644 1.00 21.34 N ATOM 218 CA GLY A 15 -0.262 -15.390 2.173 1.00 41.40 C ATOM 219 C GLY A 15 -1.384 -16.238 1.606 1.00 21.20 C ATOM 220 O GLY A 15 -1.233 -17.448 1.438 1.00 53.43 O ATOM 0 H GLY A 15 -1.112 -13.780 1.135 1.00 21.34 H new ATOM 0 HA2 GLY A 15 0.695 -15.861 1.948 1.00 41.40 H new ATOM 0 HA3 GLY A 15 -0.352 -15.353 3.259 1.00 41.40 H new ATOM 224 N CYS A 16 -2.513 -15.602 1.312 1.00 11.14 N ATOM 225 CA CYS A 16 -3.666 -16.306 0.764 1.00 13.53 C ATOM 226 C CYS A 16 -3.946 -15.858 -0.668 1.00 32.05 C ATOM 227 O CYS A 16 -3.814 -14.678 -0.998 1.00 30.54 O ATOM 228 CB CYS A 16 -4.900 -16.063 1.636 1.00 23.11 C ATOM 229 SG CYS A 16 -5.573 -14.373 1.519 1.00 62.34 S ATOM 0 H CYS A 16 -2.654 -14.600 1.444 1.00 11.14 H new ATOM 0 HA CYS A 16 -3.439 -17.372 0.755 1.00 13.53 H new ATOM 0 HB2 CYS A 16 -5.677 -16.773 1.353 1.00 23.11 H new ATOM 0 HB3 CYS A 16 -4.644 -16.269 2.675 1.00 23.11 H new ATOM 233 N ARG A 17 -4.332 -16.807 -1.514 1.00 5.44 N ATOM 234 CA ARG A 17 -4.630 -16.511 -2.910 1.00 61.12 C ATOM 235 C ARG A 17 -5.649 -15.381 -3.022 1.00 34.42 C ATOM 236 O ARG A 17 -5.329 -14.284 -3.481 1.00 23.52 O ATOM 237 CB ARG A 17 -5.157 -17.760 -3.617 1.00 72.32 C ATOM 238 CG ARG A 17 -4.299 -18.204 -4.790 1.00 74.03 C ATOM 239 CD ARG A 17 -4.217 -17.126 -5.861 1.00 24.32 C ATOM 240 NE ARG A 17 -4.865 -17.537 -7.103 1.00 12.21 N ATOM 241 CZ ARG A 17 -4.612 -16.982 -8.283 1.00 11.32 C ATOM 242 NH1 ARG A 17 -3.728 -15.998 -8.379 1.00 53.22 N ATOM 243 NH2 ARG A 17 -5.243 -17.411 -9.368 1.00 63.20 N ATOM 0 H ARG A 17 -4.446 -17.788 -1.257 1.00 5.44 H new ATOM 0 HA ARG A 17 -3.706 -16.192 -3.392 1.00 61.12 H new ATOM 0 HB2 ARG A 17 -5.222 -18.575 -2.896 1.00 72.32 H new ATOM 0 HB3 ARG A 17 -6.170 -17.567 -3.971 1.00 72.32 H new ATOM 0 HG2 ARG A 17 -3.296 -18.445 -4.438 1.00 74.03 H new ATOM 0 HG3 ARG A 17 -4.713 -19.115 -5.221 1.00 74.03 H new ATOM 0 HD2 ARG A 17 -4.685 -16.213 -5.493 1.00 24.32 H new ATOM 0 HD3 ARG A 17 -3.171 -16.890 -6.059 1.00 24.32 H new ATOM 0 HE ARG A 17 -5.550 -18.292 -7.062 1.00 12.21 H new ATOM 0 HH11 ARG A 17 -3.241 -15.667 -7.546 1.00 53.22 H new ATOM 0 HH12 ARG A 17 -3.535 -15.573 -9.286 1.00 53.22 H new ATOM 0 HH21 ARG A 17 -5.923 -18.168 -9.297 1.00 63.20 H new ATOM 0 HH22 ARG A 17 -5.048 -16.984 -10.274 1.00 63.20 H new ATOM 254 N PHE A 18 -6.878 -15.657 -2.600 1.00 34.43 N ATOM 255 CA PHE A 18 -7.946 -14.666 -2.653 1.00 10.25 C ATOM 256 C PHE A 18 -8.711 -14.617 -1.333 1.00 42.15 C ATOM 257 O PHE A 18 -8.756 -15.600 -0.593 1.00 3.20 O ATOM 258 CB PHE A 18 -8.907 -14.981 -3.800 1.00 41.43 C ATOM 259 CG PHE A 18 -8.459 -14.431 -5.125 1.00 15.42 C ATOM 260 CD1 PHE A 18 -8.319 -13.065 -5.311 1.00 11.42 C ATOM 261 CD2 PHE A 18 -8.178 -15.280 -6.183 1.00 12.44 C ATOM 262 CE1 PHE A 18 -7.908 -12.557 -6.530 1.00 34.15 C ATOM 263 CE2 PHE A 18 -7.767 -14.778 -7.403 1.00 44.41 C ATOM 264 CZ PHE A 18 -7.630 -13.414 -7.576 1.00 54.03 C ATOM 0 H PHE A 18 -7.159 -16.560 -2.217 1.00 34.43 H new ATOM 0 HA PHE A 18 -7.492 -13.690 -2.826 1.00 10.25 H new ATOM 0 HB2 PHE A 18 -9.019 -16.062 -3.883 1.00 41.43 H new ATOM 0 HB3 PHE A 18 -9.890 -14.576 -3.561 1.00 41.43 H new ATOM 0 HD1 PHE A 18 -8.533 -12.390 -4.496 1.00 11.42 H new ATOM 0 HD2 PHE A 18 -8.281 -16.347 -6.053 1.00 12.44 H new ATOM 0 HE1 PHE A 18 -7.805 -11.490 -6.664 1.00 34.15 H new ATOM 0 HE2 PHE A 18 -7.553 -15.451 -8.220 1.00 44.41 H new ATOM 0 HZ PHE A 18 -7.306 -13.019 -8.528 1.00 54.03 H new ATOM 273 N GLY A 19 -9.311 -13.467 -1.045 1.00 54.42 N ATOM 274 CA GLY A 19 -10.066 -13.311 0.185 1.00 30.12 C ATOM 275 C GLY A 19 -9.623 -12.103 0.988 1.00 71.54 C ATOM 276 O GLY A 19 -9.925 -10.965 0.629 1.00 12.53 O ATOM 0 H GLY A 19 -9.288 -12.640 -1.641 1.00 54.42 H new ATOM 0 HA2 GLY A 19 -11.126 -13.217 -0.052 1.00 30.12 H new ATOM 0 HA3 GLY A 19 -9.954 -14.209 0.793 1.00 30.12 H new ATOM 280 N THR A 20 -8.906 -12.351 2.079 1.00 32.30 N ATOM 281 CA THR A 20 -8.423 -11.276 2.937 1.00 71.32 C ATOM 282 C THR A 20 -7.030 -10.822 2.518 1.00 40.34 C ATOM 283 O THR A 20 -6.346 -10.119 3.261 1.00 65.53 O ATOM 284 CB THR A 20 -8.386 -11.710 4.414 1.00 5.51 C ATOM 285 OG1 THR A 20 -7.370 -12.699 4.609 1.00 42.11 O ATOM 286 CG2 THR A 20 -9.734 -12.267 4.849 1.00 64.13 C ATOM 0 H THR A 20 -8.647 -13.287 2.390 1.00 32.30 H new ATOM 0 HA THR A 20 -9.121 -10.446 2.827 1.00 71.32 H new ATOM 0 HB THR A 20 -8.160 -10.834 5.021 1.00 5.51 H new ATOM 0 HG1 THR A 20 -7.352 -12.968 5.551 1.00 42.11 H new ATOM 0 HG21 THR A 20 -9.683 -12.567 5.896 1.00 64.13 H new ATOM 0 HG22 THR A 20 -10.500 -11.501 4.728 1.00 64.13 H new ATOM 0 HG23 THR A 20 -9.985 -13.132 4.236 1.00 64.13 H new ATOM 294 N CYS A 21 -6.615 -11.226 1.321 1.00 12.25 N ATOM 295 CA CYS A 21 -5.304 -10.860 0.802 1.00 25.21 C ATOM 296 C CYS A 21 -5.129 -11.353 -0.631 1.00 60.13 C ATOM 297 O CYS A 21 -5.279 -12.543 -0.914 1.00 15.02 O ATOM 298 CB CYS A 21 -4.201 -11.440 1.690 1.00 41.34 C ATOM 299 SG CYS A 21 -4.608 -13.058 2.421 1.00 43.24 S ATOM 0 H CYS A 21 -7.169 -11.808 0.693 1.00 12.25 H new ATOM 0 HA CYS A 21 -5.231 -9.772 0.805 1.00 25.21 H new ATOM 0 HB2 CYS A 21 -3.289 -11.539 1.101 1.00 41.34 H new ATOM 0 HB3 CYS A 21 -3.987 -10.734 2.493 1.00 41.34 H new ATOM 303 N THR A 22 -4.811 -10.431 -1.535 1.00 23.41 N ATOM 304 CA THR A 22 -4.616 -10.770 -2.939 1.00 35.53 C ATOM 305 C THR A 22 -4.166 -9.555 -3.741 1.00 33.43 C ATOM 306 O THR A 22 -4.055 -8.452 -3.206 1.00 33.01 O ATOM 307 CB THR A 22 -5.906 -11.336 -3.563 1.00 4.10 C ATOM 308 OG1 THR A 22 -5.627 -11.873 -4.861 1.00 2.41 O ATOM 309 CG2 THR A 22 -6.971 -10.255 -3.675 1.00 13.03 C ATOM 0 H THR A 22 -4.683 -9.442 -1.319 1.00 23.41 H new ATOM 0 HA THR A 22 -3.838 -11.533 -2.976 1.00 35.53 H new ATOM 0 HB THR A 22 -6.280 -12.128 -2.915 1.00 4.10 H new ATOM 0 HG1 THR A 22 -6.337 -12.499 -5.115 1.00 2.41 H new ATOM 0 HG21 THR A 22 -7.873 -10.677 -4.118 1.00 13.03 H new ATOM 0 HG22 THR A 22 -7.202 -9.867 -2.683 1.00 13.03 H new ATOM 0 HG23 THR A 22 -6.602 -9.445 -4.304 1.00 13.03 H new ATOM 317 N VAL A 23 -3.907 -9.765 -5.028 1.00 64.11 N ATOM 318 CA VAL A 23 -3.470 -8.685 -5.905 1.00 61.21 C ATOM 319 C VAL A 23 -4.402 -7.483 -5.803 1.00 30.42 C ATOM 320 O VAL A 23 -3.979 -6.341 -5.983 1.00 52.43 O ATOM 321 CB VAL A 23 -3.404 -9.147 -7.373 1.00 10.52 C ATOM 322 CG1 VAL A 23 -2.562 -10.407 -7.500 1.00 10.13 C ATOM 323 CG2 VAL A 23 -4.805 -9.374 -7.922 1.00 45.43 C ATOM 0 H VAL A 23 -3.992 -10.672 -5.486 1.00 64.11 H new ATOM 0 HA VAL A 23 -2.472 -8.395 -5.578 1.00 61.21 H new ATOM 0 HB VAL A 23 -2.929 -8.362 -7.962 1.00 10.52 H new ATOM 0 HG11 VAL A 23 -2.527 -10.718 -8.544 1.00 10.13 H new ATOM 0 HG12 VAL A 23 -1.550 -10.206 -7.148 1.00 10.13 H new ATOM 0 HG13 VAL A 23 -3.004 -11.202 -6.899 1.00 10.13 H new ATOM 0 HG21 VAL A 23 -4.741 -9.700 -8.960 1.00 45.43 H new ATOM 0 HG22 VAL A 23 -5.307 -10.140 -7.332 1.00 45.43 H new ATOM 0 HG23 VAL A 23 -5.372 -8.445 -7.868 1.00 45.43 H new ATOM 333 N GLN A 24 -5.671 -7.748 -5.511 1.00 50.53 N ATOM 334 CA GLN A 24 -6.663 -6.686 -5.385 1.00 73.03 C ATOM 335 C GLN A 24 -6.451 -5.893 -4.100 1.00 41.02 C ATOM 336 O GLN A 24 -6.622 -4.674 -4.075 1.00 61.31 O ATOM 337 CB GLN A 24 -8.076 -7.274 -5.408 1.00 65.41 C ATOM 338 CG GLN A 24 -8.678 -7.355 -6.802 1.00 3.03 C ATOM 339 CD GLN A 24 -9.737 -8.434 -6.918 1.00 62.23 C ATOM 340 OE1 GLN A 24 -9.398 -9.644 -6.490 1.00 3.03 O flip ATOM 341 NE2 GLN A 24 -10.847 -8.183 -7.388 1.00 61.22 N flip ATOM 0 H GLN A 24 -6.037 -8.688 -5.357 1.00 50.53 H new ATOM 0 HA GLN A 24 -6.544 -6.010 -6.232 1.00 73.03 H new ATOM 0 HB2 GLN A 24 -8.052 -8.273 -4.973 1.00 65.41 H new ATOM 0 HB3 GLN A 24 -8.724 -6.667 -4.776 1.00 65.41 H new ATOM 0 HG2 GLN A 24 -9.117 -6.391 -7.061 1.00 3.03 H new ATOM 0 HG3 GLN A 24 -7.886 -7.549 -7.525 1.00 3.03 H new ATOM 0 HE21 GLN A 24 -11.065 -7.238 -7.705 1.00 61.22 H new ATOM 0 HE22 GLN A 24 -11.549 -8.920 -7.460 1.00 61.22 H new ATOM 348 N LYS A 25 -6.077 -6.592 -3.034 1.00 70.32 N ATOM 349 CA LYS A 25 -5.841 -5.954 -1.745 1.00 23.22 C ATOM 350 C LYS A 25 -4.407 -5.441 -1.647 1.00 4.32 C ATOM 351 O LYS A 25 -4.058 -4.716 -0.713 1.00 52.31 O ATOM 352 CB LYS A 25 -6.121 -6.937 -0.606 1.00 64.31 C ATOM 353 CG LYS A 25 -7.588 -7.032 -0.231 1.00 15.40 C ATOM 354 CD LYS A 25 -8.430 -7.535 -1.393 1.00 62.54 C ATOM 355 CE LYS A 25 -9.881 -7.735 -0.984 1.00 75.44 C ATOM 356 NZ LYS A 25 -10.590 -6.439 -0.801 1.00 62.53 N1+ ATOM 0 H LYS A 25 -5.931 -7.601 -3.038 1.00 70.32 H new ATOM 0 HA LYS A 25 -6.519 -5.105 -1.658 1.00 23.22 H new ATOM 0 HB2 LYS A 25 -5.764 -7.926 -0.895 1.00 64.31 H new ATOM 0 HB3 LYS A 25 -5.549 -6.635 0.272 1.00 64.31 H new ATOM 0 HG2 LYS A 25 -7.704 -7.703 0.621 1.00 15.40 H new ATOM 0 HG3 LYS A 25 -7.948 -6.052 0.083 1.00 15.40 H new ATOM 0 HD2 LYS A 25 -8.378 -6.823 -2.217 1.00 62.54 H new ATOM 0 HD3 LYS A 25 -8.021 -8.477 -1.759 1.00 62.54 H new ATOM 0 HE2 LYS A 25 -10.394 -8.325 -1.743 1.00 75.44 H new ATOM 0 HE3 LYS A 25 -9.921 -8.305 -0.056 1.00 75.44 H new ATOM 0 HZ1 LYS A 25 -11.576 -6.619 -0.523 1.00 62.53 H new ATOM 0 HZ2 LYS A 25 -10.116 -5.886 -0.059 1.00 62.53 H new ATOM 0 HZ3 LYS A 25 -10.574 -5.906 -1.694 1.00 62.53 H new ATOM 366 N LEU A 26 -3.581 -5.819 -2.616 1.00 25.34 N ATOM 367 CA LEU A 26 -2.185 -5.396 -2.640 1.00 24.22 C ATOM 368 C LEU A 26 -1.985 -4.233 -3.607 1.00 72.53 C ATOM 369 O LEU A 26 -1.193 -3.327 -3.349 1.00 74.21 O ATOM 370 CB LEU A 26 -1.283 -6.566 -3.036 1.00 12.11 C ATOM 371 CG LEU A 26 0.130 -6.200 -3.490 1.00 64.41 C ATOM 372 CD1 LEU A 26 0.936 -5.641 -2.327 1.00 44.23 C ATOM 373 CD2 LEU A 26 0.828 -7.412 -4.090 1.00 31.31 C ATOM 0 H LEU A 26 -3.854 -6.418 -3.396 1.00 25.34 H new ATOM 0 HA LEU A 26 -1.915 -5.061 -1.638 1.00 24.22 H new ATOM 0 HB2 LEU A 26 -1.206 -7.243 -2.185 1.00 12.11 H new ATOM 0 HB3 LEU A 26 -1.770 -7.118 -3.840 1.00 12.11 H new ATOM 0 HG LEU A 26 0.056 -5.430 -4.258 1.00 64.41 H new ATOM 0 HD11 LEU A 26 1.939 -5.386 -2.669 1.00 44.23 H new ATOM 0 HD12 LEU A 26 0.446 -4.747 -1.941 1.00 44.23 H new ATOM 0 HD13 LEU A 26 1.001 -6.389 -1.537 1.00 44.23 H new ATOM 0 HD21 LEU A 26 1.833 -7.133 -4.408 1.00 31.31 H new ATOM 0 HD22 LEU A 26 0.890 -8.203 -3.343 1.00 31.31 H new ATOM 0 HD23 LEU A 26 0.262 -7.769 -4.950 1.00 31.31 H new ATOM 384 N ALA A 27 -2.708 -4.267 -4.721 1.00 14.21 N ATOM 385 CA ALA A 27 -2.614 -3.215 -5.725 1.00 12.53 C ATOM 386 C ALA A 27 -3.084 -1.876 -5.165 1.00 74.43 C ATOM 387 O ALA A 27 -2.846 -0.824 -5.759 1.00 60.42 O ATOM 388 CB ALA A 27 -3.425 -3.587 -6.958 1.00 65.53 C ATOM 0 H ALA A 27 -3.366 -5.012 -4.951 1.00 14.21 H new ATOM 0 HA ALA A 27 -1.567 -3.112 -6.009 1.00 12.53 H new ATOM 0 HB1 ALA A 27 -3.345 -2.792 -7.699 1.00 65.53 H new ATOM 0 HB2 ALA A 27 -3.041 -4.516 -7.380 1.00 65.53 H new ATOM 0 HB3 ALA A 27 -4.470 -3.720 -6.679 1.00 65.53 H new ATOM 394 N HIS A 28 -3.755 -1.923 -4.018 1.00 62.44 N ATOM 395 CA HIS A 28 -4.259 -0.714 -3.378 1.00 21.41 C ATOM 396 C HIS A 28 -3.159 0.337 -3.260 1.00 22.41 C ATOM 397 O HIS A 28 -3.432 1.536 -3.267 1.00 4.31 O ATOM 398 CB HIS A 28 -4.819 -1.041 -1.992 1.00 44.42 C ATOM 399 CG HIS A 28 -3.762 -1.229 -0.948 1.00 74.43 C ATOM 400 ND1 HIS A 28 -2.771 -2.146 -0.848 1.00 1.31 N flip ATOM 401 CD2 HIS A 28 -3.646 -0.418 0.161 1.00 22.25 C flip ATOM 402 CE1 HIS A 28 -2.079 -1.873 0.307 1.00 41.24 C flip ATOM 403 NE2 HIS A 28 -2.628 -0.826 0.898 1.00 32.03 N flip ATOM 0 H HIS A 28 -3.962 -2.785 -3.514 1.00 62.44 H new ATOM 0 HA HIS A 28 -5.058 -0.310 -3.999 1.00 21.41 H new ATOM 0 HB2 HIS A 28 -5.487 -0.238 -1.680 1.00 44.42 H new ATOM 0 HB3 HIS A 28 -5.420 -1.948 -2.057 1.00 44.42 H new ATOM 0 HD2 HIS A 28 -4.287 0.420 0.391 1.00 22.25 H new ATOM 0 HE1 HIS A 28 -1.225 -2.424 0.673 1.00 41.24 H new ATOM 0 HE2 HIS A 28 -2.319 -0.405 1.774 1.00 32.03 H new ATOM 410 N GLN A 29 -1.916 -0.123 -3.150 1.00 12.54 N ATOM 411 CA GLN A 29 -0.777 0.778 -3.028 1.00 51.32 C ATOM 412 C GLN A 29 -0.022 0.882 -4.350 1.00 10.30 C ATOM 413 O GLN A 29 0.756 1.814 -4.559 1.00 74.15 O ATOM 414 CB GLN A 29 0.166 0.296 -1.925 1.00 30.01 C ATOM 415 CG GLN A 29 0.484 -1.189 -2.002 1.00 13.23 C ATOM 416 CD GLN A 29 1.625 -1.590 -1.088 1.00 50.21 C ATOM 417 OE1 GLN A 29 1.288 -2.138 0.073 1.00 54.41 O flip ATOM 418 NE2 GLN A 29 2.797 -1.407 -1.421 1.00 63.44 N flip ATOM 0 H GLN A 29 -1.673 -1.114 -3.143 1.00 12.54 H new ATOM 0 HA GLN A 29 -1.154 1.767 -2.767 1.00 51.32 H new ATOM 0 HB2 GLN A 29 1.096 0.862 -1.981 1.00 30.01 H new ATOM 0 HB3 GLN A 29 -0.282 0.513 -0.955 1.00 30.01 H new ATOM 0 HG2 GLN A 29 -0.406 -1.761 -1.739 1.00 13.23 H new ATOM 0 HG3 GLN A 29 0.738 -1.449 -3.030 1.00 13.23 H new ATOM 0 HE21 GLN A 29 3.010 -0.982 -2.323 1.00 63.44 H new ATOM 0 HE22 GLN A 29 3.554 -1.680 -0.794 1.00 63.44 H new ATOM 425 N ILE A 30 -0.256 -0.079 -5.236 1.00 53.42 N ATOM 426 CA ILE A 30 0.400 -0.095 -6.537 1.00 62.24 C ATOM 427 C ILE A 30 0.143 1.200 -7.299 1.00 53.52 C ATOM 428 O ILE A 30 0.987 1.658 -8.070 1.00 21.22 O ATOM 429 CB ILE A 30 -0.073 -1.284 -7.394 1.00 1.04 C ATOM 430 CG1 ILE A 30 0.768 -2.526 -7.091 1.00 15.11 C ATOM 431 CG2 ILE A 30 0.000 -0.934 -8.872 1.00 71.40 C ATOM 432 CD1 ILE A 30 0.994 -2.757 -5.614 1.00 2.13 C ATOM 0 H ILE A 30 -0.896 -0.857 -5.077 1.00 53.42 H new ATOM 0 HA ILE A 30 1.469 -0.197 -6.348 1.00 62.24 H new ATOM 0 HB ILE A 30 -1.111 -1.503 -7.144 1.00 1.04 H new ATOM 0 HG12 ILE A 30 0.276 -3.401 -7.516 1.00 15.11 H new ATOM 0 HG13 ILE A 30 1.734 -2.431 -7.588 1.00 15.11 H new ATOM 0 HG21 ILE A 30 -0.338 -1.784 -9.464 1.00 71.40 H new ATOM 0 HG22 ILE A 30 -0.639 -0.074 -9.074 1.00 71.40 H new ATOM 0 HG23 ILE A 30 1.029 -0.692 -9.138 1.00 71.40 H new ATOM 0 HD11 ILE A 30 1.597 -3.654 -5.474 1.00 2.13 H new ATOM 0 HD12 ILE A 30 1.514 -1.900 -5.187 1.00 2.13 H new ATOM 0 HD13 ILE A 30 0.034 -2.884 -5.115 1.00 2.13 H new ATOM 443 N TYR A 31 -1.027 1.788 -7.077 1.00 54.10 N ATOM 444 CA TYR A 31 -1.398 3.031 -7.743 1.00 65.20 C ATOM 445 C TYR A 31 -1.366 4.203 -6.767 1.00 63.21 C ATOM 446 O TYR A 31 -1.890 5.278 -7.055 1.00 4.50 O ATOM 447 CB TYR A 31 -2.791 2.907 -8.363 1.00 33.31 C ATOM 448 CG TYR A 31 -3.849 2.443 -7.388 1.00 25.42 C ATOM 449 CD1 TYR A 31 -4.431 3.330 -6.490 1.00 62.32 C ATOM 450 CD2 TYR A 31 -4.267 1.118 -7.364 1.00 21.51 C ATOM 451 CE1 TYR A 31 -5.397 2.910 -5.596 1.00 43.12 C ATOM 452 CE2 TYR A 31 -5.233 0.690 -6.475 1.00 75.13 C ATOM 453 CZ TYR A 31 -5.795 1.590 -5.593 1.00 32.02 C ATOM 454 OH TYR A 31 -6.759 1.168 -4.706 1.00 23.24 O ATOM 0 H TYR A 31 -1.736 1.424 -6.440 1.00 54.10 H new ATOM 0 HA TYR A 31 -0.672 3.220 -8.533 1.00 65.20 H new ATOM 0 HB2 TYR A 31 -3.085 3.874 -8.772 1.00 33.31 H new ATOM 0 HB3 TYR A 31 -2.747 2.208 -9.198 1.00 33.31 H new ATOM 0 HD1 TYR A 31 -4.123 4.365 -6.491 1.00 62.32 H new ATOM 0 HD2 TYR A 31 -3.829 0.411 -8.053 1.00 21.51 H new ATOM 0 HE1 TYR A 31 -5.838 3.612 -4.903 1.00 43.12 H new ATOM 0 HE2 TYR A 31 -5.547 -0.343 -6.470 1.00 75.13 H new ATOM 0 HH TYR A 31 -7.097 0.291 -4.983 1.00 23.24 H new ATOM 463 N GLN A 32 -0.747 3.984 -5.611 1.00 10.24 N ATOM 464 CA GLN A 32 -0.647 5.022 -4.591 1.00 71.21 C ATOM 465 C GLN A 32 0.677 5.771 -4.706 1.00 31.24 C ATOM 466 O GLN A 32 0.746 6.972 -4.445 1.00 23.51 O ATOM 467 CB GLN A 32 -0.781 4.409 -3.196 1.00 13.04 C ATOM 468 CG GLN A 32 -2.219 4.128 -2.791 1.00 22.03 C ATOM 469 CD GLN A 32 -2.885 5.322 -2.136 1.00 72.12 C ATOM 470 OE1 GLN A 32 -2.286 6.002 -1.303 1.00 34.22 O ATOM 471 NE2 GLN A 32 -4.132 5.583 -2.511 1.00 24.43 N ATOM 0 H GLN A 32 -0.308 3.099 -5.358 1.00 10.24 H new ATOM 0 HA GLN A 32 -1.460 5.731 -4.748 1.00 71.21 H new ATOM 0 HB2 GLN A 32 -0.214 3.479 -3.161 1.00 13.04 H new ATOM 0 HB3 GLN A 32 -0.332 5.084 -2.467 1.00 13.04 H new ATOM 0 HG2 GLN A 32 -2.790 3.836 -3.672 1.00 22.03 H new ATOM 0 HG3 GLN A 32 -2.240 3.283 -2.103 1.00 22.03 H new ATOM 0 HE21 GLN A 32 -4.590 4.992 -3.205 1.00 24.43 H new ATOM 0 HE22 GLN A 32 -4.632 6.374 -2.105 1.00 24.43 H new ATOM 478 N PHE A 33 1.725 5.054 -5.096 1.00 62.14 N ATOM 479 CA PHE A 33 3.047 5.651 -5.244 1.00 63.32 C ATOM 480 C PHE A 33 3.215 6.266 -6.630 1.00 15.34 C ATOM 481 O PHE A 33 4.172 6.997 -6.886 1.00 73.13 O ATOM 482 CB PHE A 33 4.134 4.600 -5.006 1.00 13.02 C ATOM 483 CG PHE A 33 4.262 3.605 -6.124 1.00 11.33 C ATOM 484 CD1 PHE A 33 5.057 3.879 -7.225 1.00 21.14 C ATOM 485 CD2 PHE A 33 3.588 2.396 -6.074 1.00 15.21 C ATOM 486 CE1 PHE A 33 5.175 2.966 -8.255 1.00 43.22 C ATOM 487 CE2 PHE A 33 3.702 1.479 -7.102 1.00 12.02 C ATOM 488 CZ PHE A 33 4.498 1.765 -8.193 1.00 75.22 C ATOM 0 H PHE A 33 1.685 4.059 -5.315 1.00 62.14 H new ATOM 0 HA PHE A 33 3.146 6.442 -4.500 1.00 63.32 H new ATOM 0 HB2 PHE A 33 5.091 5.104 -4.867 1.00 13.02 H new ATOM 0 HB3 PHE A 33 3.917 4.068 -4.080 1.00 13.02 H new ATOM 0 HD1 PHE A 33 5.590 4.817 -7.279 1.00 21.14 H new ATOM 0 HD2 PHE A 33 2.966 2.167 -5.221 1.00 15.21 H new ATOM 0 HE1 PHE A 33 5.797 3.192 -9.109 1.00 43.22 H new ATOM 0 HE2 PHE A 33 3.169 0.541 -7.052 1.00 12.02 H new ATOM 0 HZ PHE A 33 4.591 1.050 -8.997 1.00 75.22 H new ATOM 497 N THR A 34 2.276 5.965 -7.522 1.00 12.42 N ATOM 498 CA THR A 34 2.319 6.486 -8.883 1.00 10.15 C ATOM 499 C THR A 34 1.054 7.269 -9.211 1.00 55.12 C ATOM 500 O THR A 34 1.112 8.454 -9.537 1.00 42.31 O ATOM 501 CB THR A 34 2.492 5.354 -9.912 1.00 54.43 C ATOM 502 OG1 THR A 34 1.710 5.631 -11.080 1.00 62.20 O ATOM 503 CG2 THR A 34 2.074 4.016 -9.321 1.00 2.42 C ATOM 0 H THR A 34 1.476 5.363 -7.326 1.00 12.42 H new ATOM 0 HA THR A 34 3.180 7.152 -8.940 1.00 10.15 H new ATOM 0 HB THR A 34 3.546 5.299 -10.185 1.00 54.43 H new ATOM 0 HG1 THR A 34 1.221 4.824 -11.346 1.00 62.20 H new ATOM 0 HG21 THR A 34 2.205 3.232 -10.067 1.00 2.42 H new ATOM 0 HG22 THR A 34 2.690 3.795 -8.450 1.00 2.42 H new ATOM 0 HG23 THR A 34 1.027 4.061 -9.023 1.00 2.42 H new ATOM 511 N ASP A 35 -0.091 6.599 -9.124 1.00 62.15 N ATOM 512 CA ASP A 35 -1.372 7.232 -9.412 1.00 31.04 C ATOM 513 C ASP A 35 -1.450 7.664 -10.873 1.00 31.52 C ATOM 514 O ASP A 35 -2.158 8.610 -11.215 1.00 10.51 O ATOM 515 CB ASP A 35 -1.584 8.441 -8.498 1.00 64.12 C ATOM 516 CG ASP A 35 -3.023 8.918 -8.493 1.00 65.22 C ATOM 517 OD1 ASP A 35 -3.924 8.088 -8.734 1.00 51.02 O ATOM 518 OD2 ASP A 35 -3.248 10.121 -8.246 1.00 64.01 O ATOM 0 H ASP A 35 -0.157 5.617 -8.856 1.00 62.15 H new ATOM 0 HA ASP A 35 -2.160 6.502 -9.226 1.00 31.04 H new ATOM 0 HB2 ASP A 35 -1.287 8.181 -7.482 1.00 64.12 H new ATOM 0 HB3 ASP A 35 -0.936 9.255 -8.821 1.00 64.12 H new ATOM 522 N LYS A 36 -0.715 6.963 -11.731 1.00 14.13 N ATOM 523 CA LYS A 36 -0.701 7.271 -13.156 1.00 24.34 C ATOM 524 C LYS A 36 -2.025 6.890 -13.809 1.00 33.44 C ATOM 525 O LYS A 36 -2.929 6.376 -13.149 1.00 42.00 O ATOM 526 CB LYS A 36 0.451 6.536 -13.845 1.00 3.41 C ATOM 527 CG LYS A 36 1.733 7.346 -13.915 1.00 64.14 C ATOM 528 CD LYS A 36 2.959 6.463 -13.752 1.00 63.31 C ATOM 529 CE LYS A 36 3.444 5.930 -15.092 1.00 34.20 C ATOM 530 NZ LYS A 36 2.622 4.781 -15.561 1.00 55.21 N1+ ATOM 0 H LYS A 36 -0.121 6.178 -11.464 1.00 14.13 H new ATOM 0 HA LYS A 36 -0.558 8.346 -13.269 1.00 24.34 H new ATOM 0 HB2 LYS A 36 0.648 5.606 -13.312 1.00 3.41 H new ATOM 0 HB3 LYS A 36 0.146 6.266 -14.856 1.00 3.41 H new ATOM 0 HG2 LYS A 36 1.783 7.868 -14.871 1.00 64.14 H new ATOM 0 HG3 LYS A 36 1.726 8.108 -13.136 1.00 64.14 H new ATOM 0 HD2 LYS A 36 3.757 7.031 -13.275 1.00 63.31 H new ATOM 0 HD3 LYS A 36 2.723 5.629 -13.091 1.00 63.31 H new ATOM 0 HE2 LYS A 36 3.410 6.728 -15.834 1.00 34.20 H new ATOM 0 HE3 LYS A 36 4.485 5.620 -15.004 1.00 34.20 H new ATOM 0 HZ1 LYS A 36 3.097 4.319 -16.363 1.00 55.21 H new ATOM 0 HZ2 LYS A 36 2.507 4.097 -14.786 1.00 55.21 H new ATOM 0 HZ3 LYS A 36 1.687 5.123 -15.863 1.00 55.21 H new ATOM 540 N ASP A 37 -2.133 7.143 -15.108 1.00 0.03 N ATOM 541 CA ASP A 37 -3.347 6.824 -15.852 1.00 20.43 C ATOM 542 C ASP A 37 -3.237 5.450 -16.507 1.00 1.24 C ATOM 543 O ASP A 37 -3.149 5.340 -17.730 1.00 25.21 O ATOM 544 CB ASP A 37 -3.615 7.890 -16.914 1.00 11.50 C ATOM 545 CG ASP A 37 -4.380 9.077 -16.364 1.00 31.11 C ATOM 546 OD1 ASP A 37 -5.157 8.889 -15.404 1.00 61.03 O ATOM 547 OD2 ASP A 37 -4.203 10.195 -16.893 1.00 12.02 O ATOM 0 H ASP A 37 -1.395 7.568 -15.669 1.00 0.03 H new ATOM 0 HA ASP A 37 -4.180 6.806 -15.150 1.00 20.43 H new ATOM 0 HB2 ASP A 37 -2.667 8.233 -17.327 1.00 11.50 H new ATOM 0 HB3 ASP A 37 -4.179 7.447 -17.735 1.00 11.50 H new ATOM 551 N LYS A 38 -3.243 4.406 -15.685 1.00 1.12 N ATOM 552 CA LYS A 38 -3.143 3.040 -16.183 1.00 14.23 C ATOM 553 C LYS A 38 -4.271 2.737 -17.166 1.00 64.44 C ATOM 554 O LYS A 38 -5.227 3.502 -17.284 1.00 62.12 O ATOM 555 CB LYS A 38 -3.187 2.047 -15.019 1.00 64.23 C ATOM 556 CG LYS A 38 -4.575 1.856 -14.433 1.00 4.52 C ATOM 557 CD LYS A 38 -4.571 0.830 -13.313 1.00 20.21 C ATOM 558 CE LYS A 38 -5.143 1.405 -12.026 1.00 44.34 C ATOM 559 NZ LYS A 38 -5.322 0.360 -10.982 1.00 74.35 N1+ ATOM 0 H LYS A 38 -3.316 4.480 -14.670 1.00 1.12 H new ATOM 0 HA LYS A 38 -2.191 2.938 -16.704 1.00 14.23 H new ATOM 0 HB2 LYS A 38 -2.811 1.083 -15.361 1.00 64.23 H new ATOM 0 HB3 LYS A 38 -2.515 2.391 -14.233 1.00 64.23 H new ATOM 0 HG2 LYS A 38 -4.945 2.809 -14.054 1.00 4.52 H new ATOM 0 HG3 LYS A 38 -5.261 1.537 -15.217 1.00 4.52 H new ATOM 0 HD2 LYS A 38 -5.154 -0.041 -13.614 1.00 20.21 H new ATOM 0 HD3 LYS A 38 -3.552 0.486 -13.137 1.00 20.21 H new ATOM 0 HE2 LYS A 38 -4.479 2.184 -11.650 1.00 44.34 H new ATOM 0 HE3 LYS A 38 -6.103 1.878 -12.235 1.00 44.34 H new ATOM 0 HZ1 LYS A 38 -5.714 0.793 -10.121 1.00 74.35 H new ATOM 0 HZ2 LYS A 38 -5.975 -0.370 -11.330 1.00 74.35 H new ATOM 0 HZ3 LYS A 38 -4.402 -0.074 -10.764 1.00 74.35 H new ATOM 569 N ASP A 39 -4.151 1.615 -17.867 1.00 71.54 N ATOM 570 CA ASP A 39 -5.160 1.209 -18.838 1.00 51.34 C ATOM 571 C ASP A 39 -5.739 -0.157 -18.481 1.00 33.04 C ATOM 572 O ASP A 39 -6.235 -0.877 -19.346 1.00 51.41 O ATOM 573 CB ASP A 39 -4.560 1.170 -20.244 1.00 61.30 C ATOM 574 CG ASP A 39 -3.467 2.203 -20.436 1.00 73.55 C ATOM 575 OD1 ASP A 39 -3.789 3.341 -20.835 1.00 71.35 O ATOM 576 OD2 ASP A 39 -2.289 1.872 -20.186 1.00 2.12 O ATOM 0 H ASP A 39 -3.365 0.971 -17.781 1.00 71.54 H new ATOM 0 HA ASP A 39 -5.966 1.943 -18.816 1.00 51.34 H new ATOM 0 HB2 ASP A 39 -4.155 0.176 -20.435 1.00 61.30 H new ATOM 0 HB3 ASP A 39 -5.349 1.339 -20.977 1.00 61.30 H new ATOM 580 N ASN A 40 -5.673 -0.505 -17.200 1.00 10.11 N ATOM 581 CA ASN A 40 -6.190 -1.785 -16.728 1.00 61.13 C ATOM 582 C ASN A 40 -7.288 -1.578 -15.689 1.00 63.12 C ATOM 583 O ASN A 40 -7.144 -1.971 -14.531 1.00 41.25 O ATOM 584 CB ASN A 40 -5.059 -2.626 -16.132 1.00 55.23 C ATOM 585 CG ASN A 40 -3.966 -2.921 -17.140 1.00 31.51 C ATOM 586 OD1 ASN A 40 -4.222 -3.024 -18.340 1.00 11.23 O ATOM 587 ND2 ASN A 40 -2.737 -3.061 -16.655 1.00 70.01 N ATOM 0 H ASN A 40 -5.267 0.081 -16.470 1.00 10.11 H new ATOM 0 HA ASN A 40 -6.617 -2.314 -17.580 1.00 61.13 H new ATOM 0 HB2 ASN A 40 -4.630 -2.101 -15.278 1.00 55.23 H new ATOM 0 HB3 ASN A 40 -5.467 -3.565 -15.757 1.00 55.23 H new ATOM 0 HD21 ASN A 40 -1.960 -3.262 -17.285 1.00 70.01 H new ATOM 0 HD22 ASN A 40 -2.570 -2.967 -15.653 1.00 70.01 H new ATOM 593 N VAL A 41 -8.387 -0.960 -16.111 1.00 45.11 N ATOM 594 CA VAL A 41 -9.510 -0.702 -15.218 1.00 74.03 C ATOM 595 C VAL A 41 -10.768 -1.418 -15.698 1.00 3.10 C ATOM 596 O VAL A 41 -11.026 -1.504 -16.899 1.00 21.12 O ATOM 597 CB VAL A 41 -9.801 0.805 -15.104 1.00 35.11 C ATOM 598 CG1 VAL A 41 -11.054 1.046 -14.275 1.00 21.51 C ATOM 599 CG2 VAL A 41 -8.608 1.535 -14.506 1.00 53.44 C ATOM 0 H VAL A 41 -8.523 -0.629 -17.066 1.00 45.11 H new ATOM 0 HA VAL A 41 -9.230 -1.085 -14.237 1.00 74.03 H new ATOM 0 HB VAL A 41 -9.975 1.200 -16.105 1.00 35.11 H new ATOM 0 HG11 VAL A 41 -11.244 2.117 -14.205 1.00 21.51 H new ATOM 0 HG12 VAL A 41 -11.904 0.557 -14.750 1.00 21.51 H new ATOM 0 HG13 VAL A 41 -10.913 0.637 -13.275 1.00 21.51 H new ATOM 0 HG21 VAL A 41 -8.832 2.599 -14.433 1.00 53.44 H new ATOM 0 HG22 VAL A 41 -8.400 1.139 -13.512 1.00 53.44 H new ATOM 0 HG23 VAL A 41 -7.736 1.391 -15.144 1.00 53.44 H new ATOM 609 N ALA A 42 -11.548 -1.929 -14.752 1.00 12.20 N ATOM 610 CA ALA A 42 -12.781 -2.635 -15.078 1.00 32.41 C ATOM 611 C ALA A 42 -13.972 -2.029 -14.343 1.00 25.22 C ATOM 612 O ALA A 42 -13.825 -1.359 -13.320 1.00 71.10 O ATOM 613 CB ALA A 42 -12.648 -4.113 -14.742 1.00 2.14 C ATOM 0 H ALA A 42 -11.348 -1.867 -13.754 1.00 12.20 H new ATOM 0 HA ALA A 42 -12.957 -2.531 -16.149 1.00 32.41 H new ATOM 0 HB1 ALA A 42 -13.576 -4.628 -14.991 1.00 2.14 H new ATOM 0 HB2 ALA A 42 -11.829 -4.545 -15.317 1.00 2.14 H new ATOM 0 HB3 ALA A 42 -12.444 -4.227 -13.677 1.00 2.14 H new ATOM 619 N PRO A 43 -15.181 -2.266 -14.874 1.00 62.13 N ATOM 620 CA PRO A 43 -16.420 -1.751 -14.284 1.00 64.31 C ATOM 621 C PRO A 43 -16.758 -2.432 -12.963 1.00 74.11 C ATOM 622 O PRO A 43 -17.112 -1.772 -11.986 1.00 24.32 O ATOM 623 CB PRO A 43 -17.478 -2.078 -15.341 1.00 23.22 C ATOM 624 CG PRO A 43 -16.921 -3.241 -16.086 1.00 54.52 C ATOM 625 CD PRO A 43 -15.430 -3.055 -16.092 1.00 33.30 C ATOM 0 HA PRO A 43 -16.349 -0.690 -14.047 1.00 64.31 H new ATOM 0 HB2 PRO A 43 -18.435 -2.324 -14.881 1.00 23.22 H new ATOM 0 HB3 PRO A 43 -17.652 -1.230 -16.003 1.00 23.22 H new ATOM 0 HG2 PRO A 43 -17.195 -4.180 -15.605 1.00 54.52 H new ATOM 0 HG3 PRO A 43 -17.314 -3.277 -17.102 1.00 54.52 H new ATOM 0 HD2 PRO A 43 -14.906 -4.010 -16.066 1.00 33.30 H new ATOM 0 HD3 PRO A 43 -15.094 -2.531 -16.986 1.00 33.30 H new ATOM 630 N ARG A 44 -16.649 -3.757 -12.939 1.00 40.25 N ATOM 631 CA ARG A 44 -16.945 -4.527 -11.738 1.00 31.12 C ATOM 632 C ARG A 44 -16.013 -4.133 -10.596 1.00 1.54 C ATOM 633 O ARG A 44 -16.430 -4.053 -9.441 1.00 30.42 O ATOM 634 CB ARG A 44 -16.816 -6.025 -12.021 1.00 0.21 C ATOM 635 CG ARG A 44 -18.097 -6.659 -12.539 1.00 12.14 C ATOM 636 CD ARG A 44 -19.077 -6.936 -11.410 1.00 32.22 C ATOM 637 NE ARG A 44 -18.860 -8.248 -10.807 1.00 33.14 N ATOM 638 CZ ARG A 44 -19.417 -8.633 -9.664 1.00 12.14 C ATOM 639 NH1 ARG A 44 -20.221 -7.809 -9.003 1.00 71.45 N ATOM 640 NH2 ARG A 44 -19.172 -9.843 -9.178 1.00 61.13 N ATOM 0 H ARG A 44 -16.358 -4.319 -13.739 1.00 40.25 H new ATOM 0 HA ARG A 44 -17.970 -4.307 -11.440 1.00 31.12 H new ATOM 0 HB2 ARG A 44 -16.022 -6.181 -12.751 1.00 0.21 H new ATOM 0 HB3 ARG A 44 -16.512 -6.534 -11.106 1.00 0.21 H new ATOM 0 HG2 ARG A 44 -18.561 -5.998 -13.271 1.00 12.14 H new ATOM 0 HG3 ARG A 44 -17.861 -7.590 -13.054 1.00 12.14 H new ATOM 0 HD2 ARG A 44 -18.977 -6.165 -10.646 1.00 32.22 H new ATOM 0 HD3 ARG A 44 -20.096 -6.877 -11.792 1.00 32.22 H new ATOM 0 HE ARG A 44 -18.247 -8.905 -11.290 1.00 33.14 H new ATOM 0 HH11 ARG A 44 -20.412 -6.878 -9.372 1.00 71.45 H new ATOM 0 HH12 ARG A 44 -20.647 -8.107 -8.126 1.00 71.45 H new ATOM 0 HH21 ARG A 44 -18.555 -10.480 -9.682 1.00 61.13 H new ATOM 0 HH22 ARG A 44 -19.601 -10.136 -8.300 1.00 61.13 H new ATOM 651 N SER A 45 -14.750 -3.887 -10.928 1.00 32.20 N ATOM 652 CA SER A 45 -13.757 -3.506 -9.930 1.00 3.21 C ATOM 653 C SER A 45 -13.858 -2.019 -9.604 1.00 40.13 C ATOM 654 O SER A 45 -14.364 -1.229 -10.402 1.00 52.24 O ATOM 655 CB SER A 45 -12.349 -3.835 -10.429 1.00 62.42 C ATOM 656 OG SER A 45 -12.278 -5.164 -10.914 1.00 74.53 O ATOM 0 H SER A 45 -14.390 -3.945 -11.881 1.00 32.20 H new ATOM 0 HA SER A 45 -13.955 -4.074 -9.021 1.00 3.21 H new ATOM 0 HB2 SER A 45 -12.069 -3.140 -11.221 1.00 62.42 H new ATOM 0 HB3 SER A 45 -11.632 -3.701 -9.619 1.00 62.42 H new ATOM 0 HG SER A 45 -11.369 -5.349 -11.229 1.00 74.53 H new ATOM 661 N LYS A 46 -13.374 -1.644 -8.426 1.00 4.11 N ATOM 662 CA LYS A 46 -13.407 -0.252 -7.992 1.00 75.01 C ATOM 663 C LYS A 46 -12.799 0.663 -9.050 1.00 63.21 C ATOM 664 O LYS A 46 -11.671 0.447 -9.496 1.00 74.12 O ATOM 665 CB LYS A 46 -12.655 -0.090 -6.669 1.00 61.55 C ATOM 666 CG LYS A 46 -12.780 1.298 -6.064 1.00 75.51 C ATOM 667 CD LYS A 46 -14.131 1.493 -5.395 1.00 35.41 C ATOM 668 CE LYS A 46 -14.108 2.664 -4.424 1.00 62.12 C ATOM 669 NZ LYS A 46 -13.819 3.951 -5.116 1.00 33.35 N1+ ATOM 0 H LYS A 46 -12.953 -2.285 -7.753 1.00 4.11 H new ATOM 0 HA LYS A 46 -14.449 0.032 -7.847 1.00 75.01 H new ATOM 0 HB2 LYS A 46 -13.030 -0.823 -5.955 1.00 61.55 H new ATOM 0 HB3 LYS A 46 -11.600 -0.313 -6.831 1.00 61.55 H new ATOM 0 HG2 LYS A 46 -11.985 1.451 -5.334 1.00 75.51 H new ATOM 0 HG3 LYS A 46 -12.646 2.049 -6.843 1.00 75.51 H new ATOM 0 HD2 LYS A 46 -14.893 1.664 -6.155 1.00 35.41 H new ATOM 0 HD3 LYS A 46 -14.410 0.583 -4.863 1.00 35.41 H new ATOM 0 HE2 LYS A 46 -15.069 2.733 -3.915 1.00 62.12 H new ATOM 0 HE3 LYS A 46 -13.354 2.486 -3.658 1.00 62.12 H new ATOM 0 HZ1 LYS A 46 -13.879 4.733 -4.433 1.00 33.35 H new ATOM 0 HZ2 LYS A 46 -12.863 3.919 -5.523 1.00 33.35 H new ATOM 0 HZ3 LYS A 46 -14.514 4.101 -5.875 1.00 33.35 H new ATOM 679 N ILE A 47 -13.551 1.683 -9.446 1.00 3.10 N ATOM 680 CA ILE A 47 -13.084 2.632 -10.450 1.00 61.04 C ATOM 681 C ILE A 47 -12.620 3.933 -9.804 1.00 14.54 C ATOM 682 O ILE A 47 -12.967 4.227 -8.659 1.00 43.15 O ATOM 683 CB ILE A 47 -14.183 2.947 -11.482 1.00 63.41 C ATOM 684 CG1 ILE A 47 -14.997 1.689 -11.792 1.00 44.33 C ATOM 685 CG2 ILE A 47 -13.569 3.514 -12.753 1.00 43.51 C ATOM 686 CD1 ILE A 47 -16.121 1.925 -12.777 1.00 73.52 C ATOM 0 H ILE A 47 -14.487 1.874 -9.087 1.00 3.10 H new ATOM 0 HA ILE A 47 -12.243 2.163 -10.960 1.00 61.04 H new ATOM 0 HB ILE A 47 -14.853 3.696 -11.060 1.00 63.41 H new ATOM 0 HG12 ILE A 47 -14.331 0.924 -12.190 1.00 44.33 H new ATOM 0 HG13 ILE A 47 -15.414 1.298 -10.864 1.00 44.33 H new ATOM 0 HG21 ILE A 47 -14.358 3.732 -13.473 1.00 43.51 H new ATOM 0 HG22 ILE A 47 -13.029 4.431 -12.518 1.00 43.51 H new ATOM 0 HG23 ILE A 47 -12.879 2.786 -13.180 1.00 43.51 H new ATOM 0 HD11 ILE A 47 -16.655 0.991 -12.950 1.00 73.52 H new ATOM 0 HD12 ILE A 47 -16.809 2.667 -12.373 1.00 73.52 H new ATOM 0 HD13 ILE A 47 -15.709 2.287 -13.719 1.00 73.52 H new ATOM 697 N SER A 48 -11.837 4.710 -10.546 1.00 34.05 N ATOM 698 CA SER A 48 -11.325 5.980 -10.044 1.00 71.31 C ATOM 699 C SER A 48 -11.362 7.048 -11.133 1.00 42.25 C ATOM 700 O SER A 48 -10.335 7.437 -11.692 1.00 30.14 O ATOM 701 CB SER A 48 -9.895 5.809 -9.529 1.00 43.42 C ATOM 702 OG SER A 48 -9.039 5.326 -10.550 1.00 3.11 O ATOM 0 H SER A 48 -11.544 4.483 -11.496 1.00 34.05 H new ATOM 0 HA SER A 48 -11.963 6.302 -9.221 1.00 71.31 H new ATOM 0 HB2 SER A 48 -9.522 6.764 -9.159 1.00 43.42 H new ATOM 0 HB3 SER A 48 -9.889 5.117 -8.687 1.00 43.42 H new ATOM 0 HG SER A 48 -9.081 5.927 -11.323 1.00 3.11 H new ATOM 707 N PRO A 49 -12.572 7.535 -11.443 1.00 21.44 N ATOM 708 CA PRO A 49 -12.774 8.565 -12.466 1.00 43.24 C ATOM 709 C PRO A 49 -12.229 9.923 -12.037 1.00 35.14 C ATOM 710 O PRO A 49 -11.805 10.723 -12.869 1.00 12.31 O ATOM 711 CB PRO A 49 -14.296 8.622 -12.618 1.00 25.12 C ATOM 712 CG PRO A 49 -14.825 8.139 -11.312 1.00 24.34 C ATOM 713 CD PRO A 49 -13.839 7.117 -10.818 1.00 23.15 C ATOM 0 HA PRO A 49 -12.249 8.328 -13.391 1.00 43.24 H new ATOM 0 HB2 PRO A 49 -14.635 9.636 -12.832 1.00 25.12 H new ATOM 0 HB3 PRO A 49 -14.636 7.992 -13.440 1.00 25.12 H new ATOM 0 HG2 PRO A 49 -14.923 8.961 -10.603 1.00 24.34 H new ATOM 0 HG3 PRO A 49 -15.816 7.700 -11.431 1.00 24.34 H new ATOM 0 HD2 PRO A 49 -13.770 7.118 -9.730 1.00 23.15 H new ATOM 0 HD3 PRO A 49 -14.122 6.108 -11.118 1.00 23.15 H new ATOM 718 N GLN A 50 -12.245 10.176 -10.731 1.00 72.43 N ATOM 719 CA GLN A 50 -11.753 11.438 -10.192 1.00 71.20 C ATOM 720 C GLN A 50 -10.229 11.484 -10.219 1.00 31.43 C ATOM 721 O GLN A 50 -9.631 12.557 -10.271 1.00 43.34 O ATOM 722 CB GLN A 50 -12.256 11.635 -8.761 1.00 51.50 C ATOM 723 CG GLN A 50 -11.448 10.876 -7.722 1.00 4.22 C ATOM 724 CD GLN A 50 -11.451 9.379 -7.958 1.00 33.13 C ATOM 725 OE1 GLN A 50 -10.400 8.739 -7.972 1.00 72.11 O ATOM 726 NE2 GLN A 50 -12.638 8.813 -8.145 1.00 65.30 N ATOM 0 H GLN A 50 -12.593 9.524 -10.028 1.00 72.43 H new ATOM 0 HA GLN A 50 -12.133 12.245 -10.818 1.00 71.20 H new ATOM 0 HB2 GLN A 50 -12.234 12.698 -8.520 1.00 51.50 H new ATOM 0 HB3 GLN A 50 -13.297 11.316 -8.704 1.00 51.50 H new ATOM 0 HG2 GLN A 50 -10.420 11.239 -7.731 1.00 4.22 H new ATOM 0 HG3 GLN A 50 -11.851 11.084 -6.731 1.00 4.22 H new ATOM 0 HE21 GLN A 50 -13.484 9.383 -8.125 1.00 65.30 H new ATOM 0 HE22 GLN A 50 -12.704 7.808 -8.309 1.00 65.30 H new ATOM 733 N GLY A 51 -9.606 10.310 -10.182 1.00 24.33 N ATOM 734 CA GLY A 51 -8.156 10.239 -10.201 1.00 1.22 C ATOM 735 C GLY A 51 -7.577 10.587 -11.559 1.00 23.13 C ATOM 736 O GLY A 51 -7.228 9.700 -12.338 1.00 74.22 O ATOM 0 H GLY A 51 -10.079 9.407 -10.139 1.00 24.33 H new ATOM 0 HA2 GLY A 51 -7.752 10.920 -9.452 1.00 1.22 H new ATOM 0 HA3 GLY A 51 -7.841 9.234 -9.922 1.00 1.22 H new ATOM 740 N TYR A 52 -7.476 11.880 -11.843 1.00 55.41 N ATOM 741 CA TYR A 52 -6.940 12.343 -13.117 1.00 13.11 C ATOM 742 C TYR A 52 -5.421 12.213 -13.148 1.00 24.40 C ATOM 743 O TYR A 52 -4.727 13.144 -12.744 1.00 64.10 O ATOM 744 CB TYR A 52 -7.343 13.797 -13.366 1.00 41.54 C ATOM 745 CG TYR A 52 -8.802 14.079 -13.081 1.00 61.14 C ATOM 746 CD1 TYR A 52 -9.799 13.254 -13.586 1.00 31.25 C ATOM 747 CD2 TYR A 52 -9.181 15.170 -12.310 1.00 13.12 C ATOM 748 CE1 TYR A 52 -11.133 13.507 -13.329 1.00 72.02 C ATOM 749 CE2 TYR A 52 -10.513 15.429 -12.047 1.00 5.13 C ATOM 750 CZ TYR A 52 -11.484 14.596 -12.559 1.00 15.34 C ATOM 751 OH TYR A 52 -12.811 14.852 -12.300 1.00 51.41 O ATOM 0 H TYR A 52 -7.758 12.627 -11.208 1.00 55.41 H new ATOM 0 HA TYR A 52 -7.357 11.717 -13.906 1.00 13.11 H new ATOM 0 HB2 TYR A 52 -6.728 14.447 -12.744 1.00 41.54 H new ATOM 0 HB3 TYR A 52 -7.128 14.052 -14.404 1.00 41.54 H new ATOM 0 HD1 TYR A 52 -9.527 12.401 -14.190 1.00 31.25 H new ATOM 0 HD2 TYR A 52 -8.423 15.827 -11.909 1.00 13.12 H new ATOM 0 HE1 TYR A 52 -11.896 12.856 -13.729 1.00 72.02 H new ATOM 0 HE2 TYR A 52 -10.791 16.280 -11.443 1.00 5.13 H new ATOM 0 HH TYR A 52 -12.887 15.654 -11.743 1.00 51.41 H new HETATM 760 N NH2 A 53 -4.942 11.072 -13.622 1.00 54.52 N TER 763 NH2 A 53