USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 XYP C1B :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc=-0.00151 (180deg=-0.0897) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 177:sc=-0.00652 (180deg=-0.0139) USER MOD Single : A 15 THR OG1 : rot 89:sc= 1.06 USER MOD Single : A 17 TYR OH : rot 30:sc= 0.0906 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.212 K(o=-0.21,f=-6.5!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00276 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.94 K(o=0.94,f=-0.062) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.912 -2.511 2.894 1.00 0.00 N ATOM 2 CA LYS A 1 -10.755 -1.604 3.126 1.00 0.00 C ATOM 3 C LYS A 1 -9.844 -1.551 1.898 1.00 0.00 C ATOM 4 O LYS A 1 -9.817 -0.530 1.206 1.00 0.00 O ATOM 5 CB LYS A 1 -10.024 -1.941 4.449 1.00 0.00 C ATOM 6 CG LYS A 1 -8.917 -0.955 4.878 1.00 0.00 C ATOM 7 CD LYS A 1 -7.525 -1.230 4.274 1.00 0.00 C ATOM 8 CE LYS A 1 -6.429 -0.323 4.852 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.178 -0.581 6.295 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.514 -2.529 3.742 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.465 -2.167 2.083 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.566 -3.471 2.695 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.127 -0.588 3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.765 -1.995 5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.583 -2.933 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.223 0.054 4.601 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.835 -0.976 5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.258 -2.272 4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.570 -1.092 3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.505 -0.474 4.293 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.716 0.720 4.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.333 -0.057 6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.999 -0.268 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.026 -1.599 6.444 1.00 0.00 H new ATOM 25 N LEU A 2 -9.087 -2.619 1.618 1.00 0.00 N ATOM 26 CA LEU A 2 -8.200 -2.743 0.455 1.00 0.00 C ATOM 27 C LEU A 2 -8.933 -3.400 -0.743 1.00 0.00 C ATOM 28 O LEU A 2 -9.786 -4.265 -0.505 1.00 0.00 O ATOM 29 CB LEU A 2 -6.964 -3.535 0.921 1.00 0.00 C ATOM 30 CG LEU A 2 -5.738 -3.477 0.001 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.123 -2.076 -0.029 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.667 -4.423 0.535 1.00 0.00 C ATOM 0 H LEU A 2 -9.075 -3.447 2.214 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.886 -1.766 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.672 -3.167 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.252 -4.579 1.043 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.066 -3.754 -1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.257 -2.073 -0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.861 -1.362 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.812 -1.794 0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.793 -4.386 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.383 -4.120 1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.059 -5.440 0.559 1.00 0.00 H new ATOM 44 N PRO A 3 -8.654 -3.032 -2.013 1.00 0.00 N ATOM 45 CA PRO A 3 -9.358 -3.593 -3.172 1.00 0.00 C ATOM 46 C PRO A 3 -9.018 -5.076 -3.436 1.00 0.00 C ATOM 47 O PRO A 3 -7.978 -5.559 -2.970 1.00 0.00 O ATOM 48 CB PRO A 3 -8.977 -2.723 -4.378 1.00 0.00 C ATOM 49 CG PRO A 3 -8.323 -1.488 -3.774 1.00 0.00 C ATOM 50 CD PRO A 3 -7.749 -1.986 -2.454 1.00 0.00 C ATOM 0 HA PRO A 3 -10.431 -3.580 -2.983 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.292 -3.248 -5.044 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.855 -2.458 -4.968 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.544 -1.090 -4.424 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.047 -0.688 -3.618 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.738 -2.371 -2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.692 -1.181 -1.721 1.00 0.00 H new ATOM 58 N PRO A 4 -9.836 -5.798 -4.229 1.00 0.00 N ATOM 59 CA PRO A 4 -9.562 -7.180 -4.628 1.00 0.00 C ATOM 60 C PRO A 4 -8.187 -7.358 -5.295 1.00 0.00 C ATOM 61 O PRO A 4 -7.749 -6.522 -6.089 1.00 0.00 O ATOM 62 CB PRO A 4 -10.701 -7.578 -5.574 1.00 0.00 C ATOM 63 CG PRO A 4 -11.850 -6.670 -5.138 1.00 0.00 C ATOM 64 CD PRO A 4 -11.129 -5.380 -4.755 1.00 0.00 C ATOM 0 HA PRO A 4 -9.521 -7.823 -3.749 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.433 -7.415 -6.618 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.960 -8.632 -5.472 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.568 -6.510 -5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.402 -7.090 -4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.008 -4.726 -5.619 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.694 -4.821 -4.009 1.00 0.00 H new ATOM 72 N GLY A 5 -7.502 -8.457 -4.970 1.00 0.00 N ATOM 73 CA GLY A 5 -6.180 -8.816 -5.499 1.00 0.00 C ATOM 74 C GLY A 5 -4.981 -8.085 -4.877 1.00 0.00 C ATOM 75 O GLY A 5 -3.867 -8.607 -4.941 1.00 0.00 O ATOM 0 H GLY A 5 -7.863 -9.146 -4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.036 -9.888 -5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.177 -8.627 -6.573 1.00 0.00 H new ATOM 79 N TRP A 6 -5.173 -6.925 -4.242 1.00 0.00 N ATOM 80 CA TRP A 6 -4.113 -6.204 -3.524 1.00 0.00 C ATOM 81 C TRP A 6 -3.834 -6.752 -2.114 1.00 0.00 C ATOM 82 O TRP A 6 -4.724 -7.278 -1.442 1.00 0.00 O ATOM 83 CB TRP A 6 -4.402 -4.697 -3.489 1.00 0.00 C ATOM 84 CG TRP A 6 -4.326 -3.986 -4.807 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.356 -3.873 -5.674 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.149 -3.510 -5.540 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.939 -3.232 -6.822 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.578 -3.017 -6.811 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.768 -3.415 -5.251 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.690 -2.464 -7.744 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.867 -2.848 -6.178 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.324 -2.382 -7.424 1.00 0.00 C ATOM 0 H TRP A 6 -6.077 -6.454 -4.211 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.197 -6.374 -4.091 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.399 -4.547 -3.074 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.697 -4.227 -2.803 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.359 -4.232 -5.495 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.559 -2.953 -7.582 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.397 -3.782 -4.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.051 -2.105 -8.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.181 -2.771 -5.929 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.626 -1.962 -8.133 1.00 0.00 H new ATOM 103 N GLU A 7 -2.595 -6.589 -1.650 1.00 0.00 N ATOM 104 CA GLU A 7 -2.099 -6.978 -0.326 1.00 0.00 C ATOM 105 C GLU A 7 -0.991 -6.015 0.145 1.00 0.00 C ATOM 106 O GLU A 7 -0.177 -5.557 -0.662 1.00 0.00 O ATOM 107 CB GLU A 7 -1.624 -8.446 -0.396 1.00 0.00 C ATOM 108 CG GLU A 7 -0.816 -9.004 0.793 1.00 0.00 C ATOM 109 CD GLU A 7 -1.523 -8.995 2.168 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.052 -9.715 3.082 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.535 -8.280 2.364 1.00 0.00 O ATOM 0 H GLU A 7 -1.867 -6.157 -2.220 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.894 -6.908 0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.504 -9.076 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.016 -8.558 -1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.532 -10.031 0.561 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.106 -8.430 0.879 1.00 0.00 H new ATOM 118 N LYS A 8 -0.948 -5.685 1.443 1.00 0.00 N ATOM 119 CA LYS A 8 0.087 -4.809 2.027 1.00 0.00 C ATOM 120 C LYS A 8 1.472 -5.464 2.112 1.00 0.00 C ATOM 121 O LYS A 8 1.599 -6.663 2.373 1.00 0.00 O ATOM 122 CB LYS A 8 -0.351 -4.244 3.389 1.00 0.00 C ATOM 123 CG LYS A 8 -1.284 -3.049 3.162 1.00 0.00 C ATOM 124 CD LYS A 8 -1.756 -2.365 4.450 1.00 0.00 C ATOM 125 CE LYS A 8 -0.607 -1.589 5.112 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.052 -0.896 6.348 1.00 0.00 N ATOM 0 H LYS A 8 -1.631 -6.018 2.123 1.00 0.00 H new ATOM 0 HA LYS A 8 0.193 -3.976 1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.861 -5.014 3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.521 -3.936 3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.771 -2.315 2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.157 -3.385 2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.577 -1.685 4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.142 -3.113 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.205 -2.276 5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.209 -0.858 4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.250 -0.383 6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.810 -0.223 6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.409 -1.596 7.029 1.00 0.00 H new ATOM 140 N ARG A 9 2.510 -4.647 1.919 1.00 0.00 N ATOM 141 CA ARG A 9 3.941 -5.004 1.925 1.00 0.00 C ATOM 142 C ARG A 9 4.799 -4.007 2.705 1.00 0.00 C ATOM 143 O ARG A 9 4.367 -2.895 3.013 1.00 0.00 O ATOM 144 CB ARG A 9 4.458 -5.075 0.479 1.00 0.00 C ATOM 145 CG ARG A 9 4.007 -6.280 -0.343 1.00 0.00 C ATOM 146 CD ARG A 9 4.643 -7.591 0.134 1.00 0.00 C ATOM 147 NE ARG A 9 4.456 -8.672 -0.853 1.00 0.00 N ATOM 148 CZ ARG A 9 5.227 -8.944 -1.894 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.968 -9.971 -2.648 1.00 0.00 N ATOM 150 NH2 ARG A 9 6.263 -8.221 -2.218 1.00 0.00 N ATOM 0 H ARG A 9 2.370 -3.652 1.742 1.00 0.00 H new ATOM 0 HA ARG A 9 4.024 -5.971 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.145 -4.170 -0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.548 -5.067 0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.922 -6.366 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.262 -6.117 -1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.708 -7.437 0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.202 -7.886 1.086 1.00 0.00 H new ATOM 0 HE ARG A 9 3.644 -9.275 -0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.169 -10.569 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.564 -10.178 -3.450 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.510 -7.404 -1.659 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.826 -8.472 -3.030 1.00 0.00 H new ATOM 164 N MET A 10 6.049 -4.391 2.952 1.00 0.00 N ATOM 165 CA MET A 10 7.072 -3.534 3.570 1.00 0.00 C ATOM 166 C MET A 10 8.500 -3.965 3.185 1.00 0.00 C ATOM 167 O MET A 10 8.840 -5.150 3.219 1.00 0.00 O ATOM 168 CB MET A 10 6.883 -3.519 5.101 1.00 0.00 C ATOM 169 CG MET A 10 7.782 -2.493 5.808 1.00 0.00 C ATOM 170 SD MET A 10 7.777 -2.590 7.622 1.00 0.00 S ATOM 171 CE MET A 10 6.115 -1.974 8.004 1.00 0.00 C ATOM 0 H MET A 10 6.392 -5.325 2.726 1.00 0.00 H new ATOM 0 HA MET A 10 6.943 -2.522 3.187 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.840 -3.299 5.330 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.094 -4.512 5.497 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.805 -2.624 5.455 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.468 -1.492 5.512 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.946 -2.026 9.080 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.025 -0.940 7.672 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.373 -2.586 7.491 1.00 0.00 H new ATOM 181 N PHE A 11 9.338 -2.988 2.830 1.00 0.00 N ATOM 182 CA PHE A 11 10.781 -3.124 2.605 1.00 0.00 C ATOM 183 C PHE A 11 11.637 -3.392 3.852 1.00 0.00 C ATOM 184 O PHE A 11 11.242 -3.045 4.969 1.00 0.00 O ATOM 185 CB PHE A 11 11.309 -1.920 1.804 1.00 0.00 C ATOM 186 CG PHE A 11 10.922 -1.903 0.338 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.554 -2.775 -0.571 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.949 -0.998 -0.128 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.210 -2.744 -1.935 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.614 -0.960 -1.494 1.00 0.00 C ATOM 191 CZ PHE A 11 10.241 -1.837 -2.397 1.00 0.00 C ATOM 0 H PHE A 11 9.013 -2.032 2.684 1.00 0.00 H new ATOM 0 HA PHE A 11 10.890 -4.039 2.023 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.944 -1.005 2.271 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.396 -1.904 1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.304 -3.468 -0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.458 -0.331 0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.691 -3.418 -2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.875 -0.257 -1.849 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.978 -1.814 -3.444 1.00 0.00 H new ATOM 201 N ALA A 12 12.851 -3.925 3.674 1.00 0.00 N ATOM 202 CA ALA A 12 13.807 -4.152 4.766 1.00 0.00 C ATOM 203 C ALA A 12 14.228 -2.861 5.508 1.00 0.00 C ATOM 204 O ALA A 12 14.630 -2.919 6.674 1.00 0.00 O ATOM 205 CB ALA A 12 15.026 -4.875 4.178 1.00 0.00 C ATOM 0 H ALA A 12 13.201 -4.214 2.761 1.00 0.00 H new ATOM 0 HA ALA A 12 13.318 -4.761 5.527 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.756 -5.058 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.712 -5.825 3.746 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.477 -4.256 3.403 1.00 0.00 H new ATOM 211 N ASN A 13 14.110 -1.692 4.860 1.00 0.00 N ATOM 212 CA ASN A 13 14.371 -0.371 5.451 1.00 0.00 C ATOM 213 C ASN A 13 13.175 0.232 6.234 1.00 0.00 C ATOM 214 O ASN A 13 13.302 1.325 6.794 1.00 0.00 O ATOM 215 CB ASN A 13 14.901 0.573 4.351 1.00 0.00 C ATOM 216 CG ASN A 13 13.897 0.935 3.262 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.687 0.900 3.476 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.397 1.341 2.103 1.00 0.00 N ATOM 0 H ASN A 13 13.822 -1.638 3.883 1.00 0.00 H new ATOM 0 HA ASN A 13 15.133 -0.499 6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.249 1.493 4.821 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.768 0.107 3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.407 1.357 1.961 1.00 0.00 H new ATOM 224 N GLY A 14 12.020 -0.448 6.278 1.00 0.00 N ATOM 225 CA GLY A 14 10.807 0.006 6.974 1.00 0.00 C ATOM 226 C GLY A 14 9.831 0.851 6.136 1.00 0.00 C ATOM 227 O GLY A 14 8.964 1.517 6.707 1.00 0.00 O ATOM 0 H GLY A 14 11.901 -1.351 5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.274 -0.870 7.344 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.107 0.589 7.845 1.00 0.00 H new ATOM 231 N THR A 15 9.929 0.826 4.801 1.00 0.00 N ATOM 232 CA THR A 15 9.049 1.577 3.881 1.00 0.00 C ATOM 233 C THR A 15 7.899 0.679 3.428 1.00 0.00 C ATOM 234 O THR A 15 8.130 -0.447 2.992 1.00 0.00 O ATOM 235 CB THR A 15 9.848 2.032 2.647 1.00 0.00 C ATOM 236 OG1 THR A 15 10.866 2.921 3.047 1.00 0.00 O ATOM 237 CG2 THR A 15 9.013 2.730 1.574 1.00 0.00 C ATOM 0 H THR A 15 10.635 0.273 4.315 1.00 0.00 H new ATOM 0 HA THR A 15 8.654 2.450 4.400 1.00 0.00 H new ATOM 0 HB THR A 15 10.244 1.118 2.204 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.674 2.414 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.656 3.016 0.742 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.238 2.051 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.548 3.621 1.997 1.00 0.00 H new ATOM 245 N VAL A 16 6.659 1.170 3.483 1.00 0.00 N ATOM 246 CA VAL A 16 5.443 0.382 3.199 1.00 0.00 C ATOM 247 C VAL A 16 5.050 0.580 1.732 1.00 0.00 C ATOM 248 O VAL A 16 5.150 1.685 1.193 1.00 0.00 O ATOM 249 CB VAL A 16 4.297 0.829 4.135 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.908 0.300 3.747 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.581 0.358 5.567 1.00 0.00 C ATOM 0 H VAL A 16 6.461 2.140 3.729 1.00 0.00 H new ATOM 0 HA VAL A 16 5.637 -0.676 3.377 1.00 0.00 H new ATOM 0 HB VAL A 16 4.271 1.915 4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.168 0.664 4.459 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.652 0.649 2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.917 -0.790 3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.770 0.676 6.222 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.656 -0.729 5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.519 0.792 5.914 1.00 0.00 H new ATOM 261 N TYR A 17 4.578 -0.495 1.098 1.00 0.00 N ATOM 262 CA TYR A 17 4.016 -0.487 -0.258 1.00 0.00 C ATOM 263 C TYR A 17 2.824 -1.462 -0.364 1.00 0.00 C ATOM 264 O TYR A 17 2.433 -2.101 0.617 1.00 0.00 O ATOM 265 CB TYR A 17 5.105 -0.769 -1.311 1.00 0.00 C ATOM 266 CG TYR A 17 5.804 -2.119 -1.277 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.866 -2.350 -0.381 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.458 -3.109 -2.220 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.601 -3.551 -0.449 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.194 -4.307 -2.296 1.00 0.00 C ATOM 271 CZ TYR A 17 7.272 -4.528 -1.414 1.00 0.00 C ATOM 272 OH TYR A 17 7.949 -5.708 -1.460 1.00 0.00 O ATOM 0 H TYR A 17 4.575 -1.422 1.524 1.00 0.00 H new ATOM 0 HA TYR A 17 3.630 0.511 -0.467 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.654 -0.652 -2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.868 0.004 -1.216 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.118 -1.605 0.360 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.624 -2.947 -2.887 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.416 -3.724 0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.933 -5.056 -3.029 1.00 0.00 H new ATOM 0 HH TYR A 17 8.258 -5.943 -0.560 1.00 0.00 H new ATOM 282 N TYR A 18 2.243 -1.586 -1.556 1.00 0.00 N ATOM 283 CA TYR A 18 1.164 -2.510 -1.900 1.00 0.00 C ATOM 284 C TYR A 18 1.558 -3.423 -3.067 1.00 0.00 C ATOM 285 O TYR A 18 2.280 -3.011 -3.978 1.00 0.00 O ATOM 286 CB TYR A 18 -0.118 -1.728 -2.222 1.00 0.00 C ATOM 287 CG TYR A 18 -0.637 -0.884 -1.075 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.237 0.462 -0.934 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.536 -1.449 -0.157 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.729 1.238 0.136 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.041 -0.671 0.900 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.622 0.664 1.065 1.00 0.00 C ATOM 293 OH TYR A 18 -2.093 1.396 2.110 1.00 0.00 O ATOM 0 H TYR A 18 2.528 -1.013 -2.351 1.00 0.00 H new ATOM 0 HA TYR A 18 0.976 -3.150 -1.038 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.071 -1.080 -3.078 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.895 -2.433 -2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.447 0.899 -1.647 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.840 -2.480 -0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.423 2.268 0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.754 -1.099 1.589 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.698 0.845 2.649 1.00 0.00 H new ATOM 303 N PHE A 19 1.066 -4.659 -3.055 1.00 0.00 N ATOM 304 CA PHE A 19 1.325 -5.699 -4.052 1.00 0.00 C ATOM 305 C PHE A 19 0.079 -6.418 -4.569 1.00 0.00 C ATOM 306 O PHE A 19 -0.754 -6.846 -3.772 1.00 0.00 O ATOM 307 CB PHE A 19 2.430 -6.640 -3.556 1.00 0.00 C ATOM 308 CG PHE A 19 2.568 -7.959 -4.291 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.386 -8.040 -5.432 1.00 0.00 C ATOM 310 CD2 PHE A 19 1.922 -9.116 -3.813 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.560 -9.267 -6.094 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.109 -10.347 -4.466 1.00 0.00 C ATOM 313 CZ PHE A 19 2.922 -10.422 -5.611 1.00 0.00 C ATOM 0 H PHE A 19 0.444 -4.981 -2.313 1.00 0.00 H new ATOM 0 HA PHE A 19 1.690 -5.197 -4.948 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.382 -6.113 -3.618 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.251 -6.853 -2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.883 -7.155 -5.801 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.283 -9.057 -2.944 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.184 -9.322 -6.974 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.627 -11.237 -4.088 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.056 -11.366 -6.118 1.00 0.00 H new ATOM 323 N ASN A 20 -0.069 -6.551 -5.884 1.00 0.00 N ATOM 324 CA ASN A 20 -1.186 -7.250 -6.505 1.00 0.00 C ATOM 325 C ASN A 20 -0.793 -8.718 -6.738 1.00 0.00 C ATOM 326 O ASN A 20 -0.011 -9.021 -7.639 1.00 0.00 O ATOM 327 CB ASN A 20 -1.573 -6.506 -7.791 1.00 0.00 C ATOM 328 CG ASN A 20 -2.867 -7.031 -8.387 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.165 -8.216 -8.353 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.664 -6.175 -8.984 1.00 0.00 N ATOM 0 H ASN A 20 0.595 -6.169 -6.557 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.066 -7.261 -5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.678 -5.443 -7.576 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.771 -6.606 -8.522 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.528 -6.500 -9.417 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.419 -5.185 -9.014 1.00 0.00 H new ATOM 337 N HIS A 21 -1.331 -9.641 -5.937 1.00 0.00 N ATOM 338 CA HIS A 21 -0.959 -11.064 -6.000 1.00 0.00 C ATOM 339 C HIS A 21 -1.555 -11.804 -7.213 1.00 0.00 C ATOM 340 O HIS A 21 -1.097 -12.898 -7.550 1.00 0.00 O ATOM 341 CB HIS A 21 -1.257 -11.744 -4.649 1.00 0.00 C ATOM 342 CG HIS A 21 -2.538 -12.543 -4.582 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.635 -13.936 -4.669 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.792 -12.026 -4.455 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.946 -14.223 -4.577 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.663 -13.093 -4.442 1.00 0.00 N ATOM 0 H HIS A 21 -2.034 -9.429 -5.229 1.00 0.00 H new ATOM 0 HA HIS A 21 0.116 -11.122 -6.170 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.426 -12.405 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.290 -10.976 -3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.053 -10.981 -4.379 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.363 -15.219 -4.607 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.677 -13.036 -4.346 1.00 0.00 H new ATOM 354 N ILE A 22 -2.523 -11.197 -7.913 1.00 0.00 N ATOM 355 CA ILE A 22 -3.119 -11.733 -9.144 1.00 0.00 C ATOM 356 C ILE A 22 -2.209 -11.457 -10.356 1.00 0.00 C ATOM 357 O ILE A 22 -2.047 -12.316 -11.226 1.00 0.00 O ATOM 358 CB ILE A 22 -4.510 -11.093 -9.382 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.446 -11.128 -8.151 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.200 -11.725 -10.600 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.821 -12.527 -7.646 1.00 0.00 C ATOM 0 H ILE A 22 -2.922 -10.301 -7.633 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.230 -12.811 -9.029 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.315 -10.038 -9.577 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.968 -10.583 -7.337 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.363 -10.592 -8.398 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.175 -11.260 -10.748 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.586 -11.570 -11.487 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.330 -12.794 -10.431 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.479 -12.438 -6.782 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.334 -13.074 -8.437 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.917 -13.065 -7.360 1.00 0.00 H new ATOM 373 N THR A 23 -1.608 -10.262 -10.405 1.00 0.00 N ATOM 374 CA THR A 23 -0.865 -9.712 -11.560 1.00 0.00 C ATOM 375 C THR A 23 0.648 -9.539 -11.371 1.00 0.00 C ATOM 376 O THR A 23 1.364 -9.249 -12.333 1.00 0.00 O ATOM 377 CB THR A 23 -1.497 -8.397 -12.048 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.121 -7.349 -11.183 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.024 -8.398 -12.102 1.00 0.00 C ATOM 0 H THR A 23 -1.623 -9.621 -9.612 1.00 0.00 H new ATOM 0 HA THR A 23 -0.960 -10.486 -12.322 1.00 0.00 H new ATOM 0 HB THR A 23 -1.131 -8.269 -13.067 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.521 -6.510 -11.493 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.376 -7.430 -12.457 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.364 -9.179 -12.782 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.423 -8.586 -11.105 1.00 0.00 H new ATOM 387 N ASN A 24 1.137 -9.716 -10.141 1.00 0.00 N ATOM 388 CA ASN A 24 2.501 -9.434 -9.675 1.00 0.00 C ATOM 389 C ASN A 24 2.942 -7.951 -9.756 1.00 0.00 C ATOM 390 O ASN A 24 4.126 -7.650 -9.570 1.00 0.00 O ATOM 391 CB ASN A 24 3.509 -10.434 -10.279 1.00 0.00 C ATOM 392 CG ASN A 24 3.165 -11.880 -9.956 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.106 -12.289 -8.804 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.970 -12.712 -10.955 1.00 0.00 N ATOM 0 H ASN A 24 0.552 -10.085 -9.392 1.00 0.00 H new ATOM 0 HA ASN A 24 2.488 -9.600 -8.598 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.539 -10.305 -11.361 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.507 -10.209 -9.903 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.770 -13.695 -10.769 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.018 -12.375 -11.916 1.00 0.00 H new ATOM 401 N ALA A 25 2.020 -7.011 -10.007 1.00 0.00 N ATOM 402 CA ALA A 25 2.291 -5.569 -9.930 1.00 0.00 C ATOM 403 C ALA A 25 2.544 -5.094 -8.480 1.00 0.00 C ATOM 404 O ALA A 25 2.107 -5.734 -7.520 1.00 0.00 O ATOM 405 CB ALA A 25 1.122 -4.812 -10.573 1.00 0.00 C ATOM 0 H ALA A 25 1.060 -7.231 -10.271 1.00 0.00 H new ATOM 0 HA ALA A 25 3.210 -5.357 -10.477 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.311 -3.740 -10.522 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.022 -5.114 -11.616 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.201 -5.044 -10.039 1.00 0.00 H new ATOM 411 N SER A 26 3.217 -3.952 -8.304 1.00 0.00 N ATOM 412 CA SER A 26 3.416 -3.315 -6.988 1.00 0.00 C ATOM 413 C SER A 26 3.585 -1.792 -7.065 1.00 0.00 C ATOM 414 O SER A 26 4.108 -1.261 -8.050 1.00 0.00 O ATOM 415 CB SER A 26 4.592 -3.951 -6.231 1.00 0.00 C ATOM 416 OG SER A 26 5.809 -3.845 -6.953 1.00 0.00 O ATOM 0 H SER A 26 3.644 -3.436 -9.073 1.00 0.00 H new ATOM 0 HA SER A 26 2.497 -3.497 -6.431 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.703 -3.467 -5.261 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.374 -5.002 -6.040 1.00 0.00 H new ATOM 0 HG SER A 26 6.532 -4.259 -6.438 1.00 0.00 H new ATOM 422 N GLN A 27 3.122 -1.088 -6.028 1.00 0.00 N ATOM 423 CA GLN A 27 3.134 0.378 -5.912 1.00 0.00 C ATOM 424 C GLN A 27 2.925 0.810 -4.448 1.00 0.00 C ATOM 425 O GLN A 27 2.178 0.159 -3.725 1.00 0.00 O ATOM 426 CB GLN A 27 2.027 0.965 -6.818 1.00 0.00 C ATOM 427 CG GLN A 27 0.586 0.734 -6.327 1.00 0.00 C ATOM 428 CD GLN A 27 -0.465 1.188 -7.341 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.416 0.884 -8.527 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.472 1.920 -6.913 1.00 0.00 N ATOM 0 H GLN A 27 2.711 -1.540 -5.211 1.00 0.00 H new ATOM 0 HA GLN A 27 4.104 0.758 -6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.192 2.038 -6.917 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.128 0.533 -7.814 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.445 -0.326 -6.114 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.436 1.270 -5.390 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.530 2.183 -5.929 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.195 2.224 -7.565 1.00 0.00 H new ATOM 439 N PHE A 28 3.527 1.913 -3.993 1.00 0.00 N ATOM 440 CA PHE A 28 3.217 2.522 -2.681 1.00 0.00 C ATOM 441 C PHE A 28 2.040 3.503 -2.618 1.00 0.00 C ATOM 442 O PHE A 28 1.510 3.784 -1.542 1.00 0.00 O ATOM 443 CB PHE A 28 4.464 3.018 -1.939 1.00 0.00 C ATOM 444 CG PHE A 28 5.499 3.664 -2.831 1.00 0.00 C ATOM 445 CD1 PHE A 28 6.783 3.099 -2.920 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.161 4.787 -3.606 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.730 3.658 -3.799 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.098 5.333 -4.498 1.00 0.00 C ATOM 449 CZ PHE A 28 7.385 4.771 -4.592 1.00 0.00 C ATOM 0 H PHE A 28 4.244 2.414 -4.518 1.00 0.00 H new ATOM 0 HA PHE A 28 2.824 1.672 -2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.159 3.735 -1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.923 2.177 -1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.042 2.241 -2.317 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.180 5.230 -3.515 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.721 3.234 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.832 6.182 -5.110 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.109 5.193 -5.273 1.00 0.00 H new ATOM 459 N GLU A 29 1.607 4.005 -3.775 1.00 0.00 N ATOM 460 CA GLU A 29 0.399 4.822 -3.906 1.00 0.00 C ATOM 461 C GLU A 29 -0.837 3.957 -3.595 1.00 0.00 C ATOM 462 O GLU A 29 -1.113 2.982 -4.300 1.00 0.00 O ATOM 463 CB GLU A 29 0.377 5.444 -5.312 1.00 0.00 C ATOM 464 CG GLU A 29 -0.826 6.380 -5.512 1.00 0.00 C ATOM 465 CD GLU A 29 -0.842 7.095 -6.883 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.834 7.811 -7.165 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.115 6.966 -7.687 1.00 0.00 O ATOM 0 H GLU A 29 2.092 3.854 -4.660 1.00 0.00 H new ATOM 0 HA GLU A 29 0.389 5.644 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.300 6.000 -5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.346 4.650 -6.059 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.745 5.803 -5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.825 7.131 -4.722 1.00 0.00 H new ATOM 474 N ARG A 30 -1.571 4.293 -2.527 1.00 0.00 N ATOM 475 CA ARG A 30 -2.651 3.469 -1.951 1.00 0.00 C ATOM 476 C ARG A 30 -3.734 3.088 -2.989 1.00 0.00 C ATOM 477 O ARG A 30 -4.422 3.985 -3.486 1.00 0.00 O ATOM 478 CB ARG A 30 -3.178 4.196 -0.695 1.00 0.00 C ATOM 479 CG ARG A 30 -4.527 3.748 -0.111 1.00 0.00 C ATOM 480 CD ARG A 30 -4.669 2.252 0.197 1.00 0.00 C ATOM 481 NE ARG A 30 -5.916 1.719 -0.382 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.042 1.414 0.232 1.00 0.00 C ATOM 483 NH1 ARG A 30 -7.204 1.493 1.521 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.056 1.017 -0.474 1.00 0.00 N ATOM 0 H ARG A 30 -1.429 5.168 -2.023 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.267 2.496 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.426 4.096 0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.253 5.257 -0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.704 4.305 0.809 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.314 4.030 -0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.814 1.709 -0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.667 2.095 1.276 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.906 1.566 -1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.435 1.805 2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.100 1.243 1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.974 0.945 -1.488 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.935 0.777 -0.015 1.00 0.00 H new ATOM 498 N PRO A 31 -3.884 1.790 -3.344 1.00 0.00 N ATOM 499 CA PRO A 31 -4.731 1.344 -4.456 1.00 0.00 C ATOM 500 C PRO A 31 -6.238 1.484 -4.195 1.00 0.00 C ATOM 501 O PRO A 31 -6.710 1.292 -3.071 1.00 0.00 O ATOM 502 CB PRO A 31 -4.347 -0.122 -4.706 1.00 0.00 C ATOM 503 CG PRO A 31 -3.801 -0.593 -3.361 1.00 0.00 C ATOM 504 CD PRO A 31 -3.101 0.659 -2.856 1.00 0.00 C ATOM 0 HA PRO A 31 -4.556 1.979 -5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.208 -0.713 -5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.599 -0.210 -5.494 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.595 -0.918 -2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.113 -1.431 -3.470 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.049 0.663 -1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.076 0.707 -3.225 1.00 0.00 H new ATOM 512 N SER A 32 -6.997 1.737 -5.267 1.00 0.00 N ATOM 513 CA SER A 32 -8.470 1.849 -5.265 1.00 0.00 C ATOM 514 C SER A 32 -9.186 0.850 -6.196 1.00 0.00 C ATOM 515 O SER A 32 -10.418 0.783 -6.191 1.00 0.00 O ATOM 516 CB SER A 32 -8.887 3.287 -5.610 1.00 0.00 C ATOM 517 OG SER A 32 -8.463 4.190 -4.600 1.00 0.00 O ATOM 0 H SER A 32 -6.594 1.875 -6.194 1.00 0.00 H new ATOM 0 HA SER A 32 -8.788 1.591 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.454 3.576 -6.568 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.970 3.340 -5.720 1.00 0.00 H new ATOM 0 HG SER A 32 -8.737 5.100 -4.839 1.00 0.00 H new ATOM 523 N GLY A 33 -8.438 0.062 -6.985 1.00 0.00 N ATOM 524 CA GLY A 33 -8.956 -0.960 -7.911 1.00 0.00 C ATOM 525 C GLY A 33 -7.913 -1.424 -8.928 1.00 0.00 C ATOM 526 O GLY A 33 -6.932 -2.078 -8.514 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.088 -1.122 -10.130 1.00 0.00 O ATOM 0 H GLY A 33 -7.420 0.121 -6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.305 -1.819 -7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.820 -0.559 -8.441 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.571 1.802 0.995 1.00 0.00 C HETATM 533 C2B XYP A 101 14.193 3.003 0.243 1.00 0.00 C HETATM 534 C3B XYP A 101 13.332 3.363 -0.979 1.00 0.00 C HETATM 535 C4B XYP A 101 13.133 2.126 -1.872 1.00 0.00 C HETATM 536 C5B XYP A 101 12.553 0.951 -1.067 1.00 0.00 C HETATM 537 O2B XYP A 101 14.256 4.147 1.132 1.00 0.00 O HETATM 538 O3B XYP A 101 13.979 4.410 -1.757 1.00 0.00 O HETATM 539 O4B XYP A 101 12.223 2.476 -2.945 1.00 0.00 O HETATM 540 O5B XYP A 101 13.431 0.662 0.088 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.087 1.698 -3.525 1.00 0.00 H new HETATM 0 HO3B XYP A 101 13.424 4.631 -2.534 1.00 0.00 H new HETATM 0 HO2B XYP A 101 14.651 4.908 0.658 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.548 1.194 -0.721 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.467 0.069 -1.702 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.098 1.816 -2.273 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.364 3.716 -0.625 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.196 2.733 -0.089 1.00 0.00 H new