#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a1b s ARG 457 N 0.00 4.26 0.25 0.00 3.52 -1.26 -4.62 118.95 121.11 3a1b s ARG 457 Ca 0.00 1.65 0.11 0.00 -0.13 0.00 0.00 55.73 57.37 3a1b s ARG 457 Cb 0.00 -2.74 -0.05 0.00 -1.56 0.00 0.00 34.95 30.61 3a1b s ARG 457 CO 0.00 -0.09 -0.17 0.95 -0.81 0.00 0.00 175.30 175.18 3a1b s THR 458 N -1.48 2.66 0.04 4.11 -4.23 -1.26 -0.32 115.64 115.16 3a1b s THR 458 Ca 0.54 -2.21 -0.08 0.00 -1.18 0.00 0.00 61.69 58.76 3a1b s THR 458 Cb -0.26 -2.37 0.00 0.00 1.34 0.00 0.00 72.50 71.20 3a1b s THR 458 CO 0.33 -0.32 0.17 -1.59 -0.54 0.00 0.00 174.62 172.67 3a1b s LYS 459 N -3.33 0.66 0.26 3.99 -2.85 -0.79 -4.97 119.74 112.71 3a1b s LYS 459 Ca 0.28 -0.64 -0.30 0.00 -1.00 0.00 0.00 55.97 54.31 3a1b s LYS 459 Cb -0.06 0.27 -0.09 0.00 -2.06 0.00 0.00 37.83 35.89 3a1b s LYS 459 CO 0.15 -0.18 0.98 -0.65 0.10 0.00 0.00 175.35 175.75 3a1b s GLN 460 N -2.51 4.78 0.56 1.78 -1.52 -1.26 -0.72 119.66 120.76 3a1b s GLN 460 Ca -0.06 1.56 -0.17 0.00 -1.95 0.00 0.00 55.36 54.75 3a1b s GLN 460 Cb -0.01 -3.22 -0.06 0.00 -0.22 0.00 0.00 33.01 29.50 3a1b s GLN 460 CO -0.04 0.42 1.03 0.95 -0.25 0.00 0.00 175.29 177.40 3a1b s THR 461 N -1.21 4.01 0.10 -0.19 -4.23 0.65 -4.93 115.64 109.85 3a1b s THR 461 Ca 0.43 1.00 -0.31 0.00 -1.18 0.00 0.00 61.69 61.63 3a1b s THR 461 Cb -0.27 -3.48 -0.08 0.00 1.34 0.00 0.00 72.50 70.01 3a1b s THR 461 CO 0.34 -0.52 1.45 0.00 -0.54 0.00 0.00 174.62 175.35 3a1b s ALA 462 N -2.43 3.63 0.33 3.99 0.00 -1.26 -4.95 121.76 121.07 3a1b s ALA 462 Ca 0.63 1.14 -0.27 0.00 0.00 0.00 0.00 51.96 53.46 3a1b s ALA 462 Cb -0.14 -3.58 -0.13 0.00 0.00 0.00 0.00 23.12 19.27 3a1b s ALA 462 CO 0.33 -0.74 0.97 0.54 0.00 0.00 0.00 175.76 176.86 3a1b n ARG 463 N 4.34 1.29 0.00 0.00 5.12 -1.26 -5.09 116.66 121.06 3a1b n ARG 463 Ca 0.13 0.45 0.00 0.00 -1.93 0.00 0.00 57.85 56.50 3a1b n ARG 463 Cb 0.42 -1.86 0.00 0.00 -1.16 0.00 0.00 32.46 29.85 3a1b n ARG 463 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 3a1b n LYS 464 N 0.57 0.00 0.00 5.56 4.81 -1.26 -5.26 118.16 122.57 3a1b n LYS 464 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.54 3a1b n LYS 464 Cb 0.34 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.39 3a1b n LYS 464 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3a1b n ARG 472 N -0.33 0.00 0.11 1.64 3.00 -1.26 -5.28 116.66 114.53 3a1b n ARG 472 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.85 57.73 3a1b n ARG 472 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 32.46 32.40 3a1b n ARG 472 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 3a1b h LYS 473 N 0.00 -0.33 -0.89 -0.14 3.64 -1.99 -0.98 116.57 115.88 3a1b h LYS 473 Ca 0.00 0.02 0.23 0.00 -1.27 0.00 0.00 60.65 59.63 3a1b h LYS 473 Cb 0.00 0.08 -0.16 0.00 -0.41 0.00 0.00 32.23 31.74 3a1b h LYS 473 CO 0.00 -0.22 0.07 0.37 -2.27 0.00 0.00 179.45 177.40 3a1b h GLN 474 N -0.34 0.08 -0.15 1.90 4.15 -2.00 0.16 115.11 118.91 3a1b h GLN 474 Ca 0.02 -0.01 -0.05 0.00 0.77 0.00 0.00 58.65 59.38 3a1b h GLN 474 Cb 0.35 -0.02 -0.00 0.00 0.21 0.00 0.00 27.48 28.02 3a1b h GLN 474 CO -0.09 0.06 -0.11 1.25 -1.93 0.00 0.00 178.83 178.01 3a1b h LEU 475 N 0.09 0.36 -0.39 -2.39 5.85 -1.86 -1.66 115.31 115.31 3a1b h LEU 475 Ca 0.53 -0.44 -0.02 0.00 0.84 0.00 0.00 57.88 58.78 3a1b h LEU 475 Cb 1.03 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.95 3a1b h LEU 475 CO -0.78 0.73 0.15 0.03 -0.34 0.00 0.00 178.44 178.23 3a1b h ARG 476 N -0.00 0.58 -0.33 1.25 3.08 -0.43 -0.50 114.38 118.03 3a1b h ARG 476 Ca 0.03 -0.11 0.03 0.00 0.07 0.00 0.00 59.98 60.00 3a1b h ARG 476 Cb 0.60 -0.09 -0.03 0.00 0.08 0.00 0.00 29.97 30.53 3a1b h ARG 476 CO 0.03 0.56 0.15 1.49 -1.07 0.00 0.00 179.97 181.13 3a1b h GLU 477 N 0.48 0.31 -0.60 0.04 4.57 -0.71 0.73 114.58 119.39 3a1b h GLU 477 Ca 0.13 -0.02 -0.04 0.00 -1.18 0.00 0.00 59.36 58.25 3a1b h GLU 477 Cb 0.20 -0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 28.70 3a1b h GLU 477 CO -0.01 0.21 0.24 -0.09 -1.18 0.00 0.00 179.01 178.17 3a1b h ARG 478 N 0.32 0.91 -0.24 1.92 9.65 -1.08 -1.98 114.38 123.88 3a1b h ARG 478 Ca 0.14 -0.17 -0.14 0.00 -1.10 0.00 0.00 59.98 58.71 3a1b h ARG 478 Cb 0.07 -0.15 -0.01 0.00 -1.39 0.00 0.00 29.97 28.50 3a1b h ARG 478 CO -0.11 0.78 -0.44 -0.07 2.80 0.00 0.00 179.97 182.93 3a1b h LEU 479 N 0.84 0.64 -0.30 3.80 3.38 -0.75 -1.94 115.31 120.99 3a1b h LEU 479 Ca 0.20 -0.30 -0.04 0.00 0.09 0.00 0.00 57.88 57.83 3a1b h LEU 479 Cb 0.21 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 3a1b h LEU 479 CO -0.02 1.00 0.02 0.58 0.09 0.00 0.00 178.44 180.11 3a1b h VAL 480 N 0.48 1.25 -0.98 1.22 2.07 -0.79 -0.68 116.25 118.82 3a1b h VAL 480 Ca 0.03 -0.87 0.20 0.00 0.82 0.00 0.00 66.70 66.89 3a1b h VAL 480 Cb 0.96 1.24 -0.11 0.00 -1.52 0.00 0.00 31.29 31.86 3a1b h VAL 480 CO 0.09 0.28 0.57 0.22 0.02 0.00 0.00 177.57 178.75 3a1b h TYR 481 N 0.31 0.99 -0.25 1.57 3.20 -1.15 -0.35 116.97 121.30 3a1b h TYR 481 Ca 0.09 0.04 -0.19 0.00 3.14 0.00 0.00 58.73 61.80 3a1b h TYR 481 Cb 0.39 -0.29 0.00 0.00 1.54 0.00 0.00 36.73 38.37 3a1b h TYR 481 CO 0.03 0.16 -0.59 0.93 -1.64 0.00 0.00 178.16 177.05 3a1b h GLU 482 N 0.67 0.80 -0.02 1.82 5.08 -0.60 0.35 114.58 122.69 3a1b h GLU 482 Ca 0.59 -0.53 0.02 0.00 -1.00 0.00 0.00 59.36 58.44 3a1b h GLU 482 Cb 0.99 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 30.28 3a1b h GLU 482 CO -0.42 1.16 -0.12 0.28 -1.00 0.00 0.00 179.01 178.90 3a1b h VAL 483 N 0.61 0.69 -0.73 3.13 2.07 -0.80 0.12 116.25 121.33 3a1b h VAL 483 Ca 0.00 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 3a1b h VAL 483 Cb 1.19 0.69 -0.04 0.00 -1.52 0.00 0.00 31.29 31.61 3a1b h VAL 483 CO 0.12 0.00 0.46 0.03 0.02 0.00 0.00 177.57 178.20 3a1b h ARG 484 N -0.20 0.98 -0.00 1.57 3.08 -0.90 -0.49 114.38 118.42 3a1b h ARG 484 Ca 0.05 -0.08 0.00 0.00 0.07 0.00 0.00 59.98 60.02 3a1b h ARG 484 Cb 0.27 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.10 3a1b h ARG 484 CO -0.14 0.68 -0.00 1.04 -1.07 0.00 0.00 179.97 180.48 3a1b n GLN 485 N -4.40 1.03 -2.26 0.04 1.13 0.10 -4.92 117.38 108.10 3a1b n GLN 485 Ca 0.08 -0.13 -0.13 0.00 -1.94 0.00 0.00 57.00 54.87 3a1b n GLN 485 Cb 0.06 -1.50 -0.01 0.00 0.11 0.00 0.00 30.24 28.90 3a1b n GLN 485 CO 0.00 0.00 0.00 1.63 -1.44 0.00 0.00 177.06 177.25 3a1b n LYS 486 N -0.87 -1.11 0.00 -1.09 5.02 -0.19 -4.89 118.16 115.03 3a1b n LYS 486 Ca 0.22 0.64 0.08 0.00 -2.02 0.00 0.00 58.31 57.24 3a1b n LYS 486 Cb 0.16 -4.88 0.03 0.00 -0.02 0.00 0.00 35.03 30.32 3a1b n LYS 486 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3a1b s ARG 488 N -1.66 0.59 0.09 0.00 3.52 -1.09 -4.92 118.95 115.49 3a1b s ARG 488 Ca 0.16 0.26 -0.23 0.00 -0.13 0.00 0.00 55.73 55.79 3a1b s ARG 488 Cb 0.13 0.28 -0.07 0.00 -1.56 0.00 0.00 34.95 33.74 3a1b s ARG 488 CO 0.31 -0.13 0.69 -0.80 -0.81 0.00 0.00 175.30 174.56 3a1b s ASN 489 N -0.47 7.20 0.47 -2.12 0.01 -1.26 -3.97 114.94 114.80 3a1b s ASN 489 Ca -0.06 1.42 0.21 0.00 -0.71 0.00 0.00 52.86 53.72 3a1b s ASN 489 Cb -0.04 -2.43 1.19 0.00 0.41 0.00 0.00 41.25 40.38 3a1b s ASN 489 CO 0.03 0.17 2.01 -0.29 -1.51 0.00 0.00 177.10 177.51 3a1b h ILE 490 N 3.68 0.86 0.00 0.60 2.10 -1.94 -1.20 117.51 121.62 3a1b h ILE 490 Ca -0.47 -0.67 -0.01 0.00 1.08 0.00 0.00 64.86 64.79 3a1b h ILE 490 Cb 1.21 1.39 -0.00 0.00 -1.09 0.00 0.00 36.82 38.33 3a1b h ILE 490 CO 0.67 0.17 -0.04 -0.33 -1.08 0.00 0.00 178.15 177.54 3a1b h GLU 491 N 0.00 0.00 -0.44 2.19 3.07 -1.88 -2.70 114.58 114.82 3a1b h GLU 491 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3a1b h GLU 491 Cb 0.38 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.29 3a1b h GLU 491 CO 0.02 0.04 0.00 -0.25 -1.40 0.00 0.00 179.01 177.42 3a1b n ASP 492 N -3.36 3.05 -4.27 1.42 8.00 -0.45 -3.29 116.55 117.65 3a1b n ASP 492 Ca -0.02 -1.95 -0.20 0.00 0.71 0.00 0.00 54.79 53.33 3a1b n ASP 492 Cb 0.17 -0.29 -0.11 0.00 -0.02 0.00 0.00 41.12 40.87 3a1b n ASP 492 CO 0.00 0.00 0.00 0.27 -0.39 0.00 0.00 177.20 177.08 3a1b s ILE 493 N -1.42 1.53 -0.35 0.53 -4.36 -1.09 -4.72 121.20 111.31 3a1b s ILE 493 Ca 0.38 -1.74 -0.29 0.00 -0.26 0.00 0.00 60.65 58.74 3a1b s ILE 493 Cb 0.21 -1.61 0.00 0.00 1.25 0.00 0.00 42.46 42.31 3a1b s ILE 493 CO 0.29 -0.33 1.42 0.00 0.24 0.00 0.00 174.94 176.56 3a1b n ILE 495 N 6.76 0.87 -0.08 0.00 -5.35 -0.83 0.08 119.36 120.80 3a1b n ILE 495 Ca 0.17 0.21 -0.16 0.00 -0.27 0.00 0.00 62.75 62.69 3a1b n ILE 495 Cb 0.47 -0.99 -0.11 0.00 -1.74 0.00 0.00 39.64 37.27 3a1b n ILE 495 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 3a1b h SER 496 N 0.00 0.00 0.00 7.28 0.02 -1.81 -3.44 113.55 115.61 3a1b h SER 496 Ca 0.00 -0.72 0.00 0.00 -0.84 0.00 0.00 61.79 60.23 3a1b h SER 496 Cb 0.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.85 3a1b h SER 496 CO 0.00 1.17 0.00 0.00 -1.14 0.00 0.00 176.83 176.86 3a1b n GLY 498 N 0.76 0.79 3.72 0.00 0.00 0.11 -4.64 105.19 105.94 3a1b n GLY 498 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 3a1b n GLY 498 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3a1b n SER 499 N 0.00 2.42 -0.33 1.61 2.88 -1.26 -4.53 113.62 114.41 3a1b n SER 499 Ca 0.00 0.97 0.13 0.00 -1.33 0.00 0.00 58.87 58.64 3a1b n SER 499 Cb 0.00 -1.54 0.29 0.00 -0.75 0.00 0.00 64.21 62.21 3a1b n SER 499 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 3a1b n LEU 500 N -0.81 1.33 -3.62 2.46 4.77 -1.26 -0.19 117.00 119.68 3a1b n LEU 500 Ca 0.10 -0.41 -0.41 0.00 -0.03 0.00 0.00 56.01 55.26 3a1b n LEU 500 Cb 0.44 -0.08 -0.01 0.00 -2.33 0.00 0.00 43.42 41.44 3a1b n LEU 500 CO 0.54 0.25 2.60 -3.20 -1.33 0.00 0.00 177.39 176.24 3a1b n ASN 501 N -0.41 6.15 -4.68 -1.43 5.15 -1.26 -4.91 115.26 113.88 3a1b n ASN 501 Ca 0.12 -2.91 -0.43 0.00 -0.60 0.00 0.00 54.58 50.76 3a1b n ASN 501 Cb 0.38 -1.53 -0.02 0.00 -0.53 0.00 0.00 39.78 38.08 3a1b n ASN 501 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 3a1b s VAL 502 N 1.32 4.65 0.00 3.44 1.01 -1.26 -4.39 120.40 125.16 3a1b s VAL 502 Ca 0.52 1.95 0.00 0.00 0.00 0.00 0.00 61.98 64.44 3a1b s VAL 502 Cb 0.15 -4.26 0.00 0.00 0.00 0.00 0.00 36.38 32.27 3a1b s VAL 502 CO -0.06 -0.07 0.37 0.35 0.00 0.00 0.00 175.10 175.69 3a1b n THR 503 N 4.88 0.00 -3.86 3.92 -2.24 -0.98 -4.98 114.28 111.02 3a1b n THR 503 Ca 0.11 -0.42 -0.07 0.00 -2.27 0.00 0.00 64.05 61.39 3a1b n THR 503 Cb 0.47 1.14 -0.02 0.00 -2.10 0.00 0.00 70.33 69.82 3a1b n THR 503 CO 0.00 0.00 0.00 -1.48 -0.57 0.00 0.00 175.07 173.02 3a1b s LEU 504 N -0.20 -0.20 -0.10 3.22 -0.00 -1.01 -5.00 118.68 115.39 3a1b s LEU 504 Ca 0.00 -0.63 -0.17 0.00 -0.00 0.00 0.00 54.13 53.33 3a1b s LEU 504 Cb 0.00 2.61 -0.05 0.00 -0.00 0.00 0.00 46.19 48.75 3a1b s LEU 504 CO 0.00 -1.31 0.45 -1.61 -0.00 0.00 0.00 176.35 173.88 3a1b s GLU 505 N -3.93 4.27 0.25 1.48 2.02 -1.26 -0.83 118.70 120.70 3a1b s GLU 505 Ca 0.12 0.41 -0.31 0.00 0.02 0.00 0.00 54.97 55.21 3a1b s GLU 505 Cb -0.05 -3.40 -0.12 0.00 0.10 0.00 0.00 34.13 30.66 3a1b s GLU 505 CO 0.06 0.26 1.63 1.58 0.02 0.00 0.00 175.26 178.82 3a1b n HIS 506 N 3.33 2.74 0.45 1.61 -0.00 -0.49 -4.79 115.22 118.07 3a1b n HIS 506 Ca -0.09 0.18 0.13 0.00 -0.00 0.00 0.00 57.72 57.95 3a1b n HIS 506 Cb 0.52 -2.62 0.41 0.00 -0.00 0.00 0.00 29.99 28.30 3a1b n HIS 506 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 3a1b h PRO 507 N 5.57 0.00 0.00 1.57 0.13 -1.91 -3.36 132.00 134.00 3a1b h PRO 507 Ca -0.45 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.38 3a1b h PRO 507 Cb 1.22 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.30 3a1b h PRO 507 CO 0.86 0.00 -2.15 1.28 -0.23 0.00 0.00 178.00 177.76 3a1b n LEU 508 N -2.53 2.35 -4.23 1.56 4.77 -1.26 -4.38 117.00 113.27 3a1b n LEU 508 Ca 0.04 -0.09 -0.22 0.00 -0.03 0.00 0.00 56.01 55.71 3a1b n LEU 508 Cb 0.39 -0.48 -0.13 0.00 -2.33 0.00 0.00 43.42 40.88 3a1b n LEU 508 CO 0.28 0.75 -0.49 -0.36 -1.33 0.00 0.00 177.39 176.24 3a1b s PHE 509 N -2.40 1.55 0.18 -1.77 0.08 -1.26 -1.19 117.98 113.16 3a1b s PHE 509 Ca -0.23 -0.42 -0.32 0.00 0.12 0.00 0.00 56.93 56.08 3a1b s PHE 509 Cb 0.07 -0.87 -0.11 0.00 -0.57 0.00 0.00 43.02 41.53 3a1b s PHE 509 CO 0.51 0.13 1.76 0.08 -0.10 0.00 0.00 175.22 177.60 3a1b s VAL 510 N -1.14 2.22 0.00 -0.44 1.01 -0.06 -4.36 120.40 117.62 3a1b s VAL 510 Ca 0.03 0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.05 3a1b s VAL 510 Cb -0.10 -3.02 0.00 0.00 0.00 0.00 0.00 36.38 33.26 3a1b s VAL 510 CO 0.03 0.00 0.00 0.61 0.00 0.00 0.00 175.10 175.74 3a1b n GLY 511 N 4.07 3.18 3.97 4.51 0.00 -1.26 -4.74 105.19 114.92 3a1b n GLY 511 Ca 0.17 -1.43 -0.25 0.00 0.00 0.00 0.00 46.02 44.50 3a1b n GLY 511 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3a1b s GLY 512 N 0.00 1.76 -0.14 -0.02 0.00 -0.28 -1.39 107.32 107.25 3a1b s GLY 512 Ca 0.00 -1.47 -0.12 0.00 0.00 0.00 0.00 44.72 43.13 3a1b s GLY 512 CO 0.00 -0.91 0.36 -0.29 0.00 0.00 0.00 173.10 172.26 3a1b s MET 513 N -5.27 0.42 0.49 2.90 1.75 -0.01 -1.97 119.30 117.61 3a1b s MET 513 Ca 0.66 0.50 -0.04 0.00 -1.25 0.00 0.00 55.69 55.56 3a1b s MET 513 Cb -0.06 0.20 -0.02 0.00 2.84 0.00 0.00 34.83 37.79 3a1b s MET 513 CO 0.45 -0.05 0.78 0.00 -0.65 0.00 0.00 175.02 175.56 3a1b h GLN 515 N 0.19 0.48 -0.97 0.00 5.75 -1.95 -0.54 115.11 118.07 3a1b h GLN 515 Ca -0.47 -0.03 0.02 0.00 -0.15 0.00 0.00 58.65 58.02 3a1b h GLN 515 Cb 1.22 -0.11 -0.05 0.00 1.07 0.00 0.00 27.48 29.61 3a1b h GLN 515 CO 0.61 0.31 0.64 -0.91 -2.65 0.00 0.00 178.83 176.83 3a1b h ASN 516 N 0.49 1.09 -0.15 -0.69 2.35 -1.95 -0.27 115.58 116.45 3a1b h ASN 516 Ca 0.29 -0.02 -0.17 0.00 -0.55 0.00 0.00 56.30 55.85 3a1b h ASN 516 Cb 0.30 -0.26 -0.00 0.00 0.05 0.00 0.00 38.32 38.40 3a1b h ASN 516 CO -0.25 0.78 -0.51 0.00 -1.65 0.00 0.00 177.43 175.79 3a1b h LYS 518 N 0.57 0.12 -0.69 0.00 3.64 -0.31 -0.32 116.57 119.58 3a1b h LYS 518 Ca 0.02 -0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.48 3a1b h LYS 518 Cb 1.09 -0.03 -0.07 0.00 -0.41 0.00 0.00 32.23 32.81 3a1b h LYS 518 CO 0.11 0.08 0.35 -0.91 -2.27 0.00 0.00 179.45 176.80 3a1b h ASN 519 N 0.12 0.47 -0.47 4.20 -0.26 -0.92 -1.57 115.58 117.15 3a1b h ASN 519 Ca 0.15 0.05 -0.01 0.00 -0.56 0.00 0.00 56.30 55.93 3a1b h ASN 519 Cb 0.18 -0.03 -0.02 0.00 -1.06 0.00 0.00 38.32 37.39 3a1b h ASN 519 CO -0.23 0.28 0.25 0.00 -1.06 0.00 0.00 177.43 176.67 3a1b h PHE 521 N 0.61 0.48 -0.94 0.00 3.57 -0.40 0.31 116.94 120.57 3a1b h PHE 521 Ca 0.16 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.72 3a1b h PHE 521 Cb 0.07 -0.14 -0.05 0.00 2.79 0.00 0.00 35.95 38.62 3a1b h PHE 521 CO -0.02 0.22 0.62 -0.07 -2.23 0.00 0.00 178.31 176.83 3a1b h LEU 522 N 0.51 1.02 0.00 0.59 3.38 -1.24 -0.97 115.31 118.60 3a1b h LEU 522 Ca 0.24 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.20 3a1b h LEU 522 Cb 0.17 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.69 3a1b h LEU 522 CO -0.18 0.70 -0.00 -0.33 0.09 0.00 0.00 178.44 178.71 3a1b h GLU 523 N 1.18 -0.00 0.00 1.13 5.08 -1.20 -3.33 114.58 117.44 3a1b h GLU 523 Ca 0.37 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.72 3a1b h GLU 523 Cb 0.02 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.27 3a1b h GLU 523 CO -0.12 0.73 -0.05 0.00 -1.00 0.00 0.00 179.01 178.58 3a1b h ALA 525 N 1.95 1.97 -0.42 0.00 0.00 -1.28 -2.00 119.26 119.48 3a1b h ALA 525 Ca -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3a1b h ALA 525 Cb 0.10 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.90 3a1b h ALA 525 CO 0.01 -0.32 0.00 0.66 0.00 0.00 0.00 179.25 179.60 3a1b n TYR 526 N -4.03 0.55 -3.51 0.00 4.02 -0.71 -4.88 117.16 108.59 3a1b n TYR 526 Ca 0.02 -0.35 -0.42 0.00 -0.01 0.00 0.00 57.90 57.15 3a1b n TYR 526 Cb 0.34 -0.01 -0.10 0.00 -0.02 0.00 0.00 39.34 39.55 3a1b n TYR 526 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 176.86 175.20 3a1b s GLN 527 N -1.18 2.88 0.12 -0.72 -0.21 -0.75 -5.06 119.66 114.74 3a1b s GLN 527 Ca 0.34 -1.14 0.10 0.00 0.02 0.00 0.00 55.36 54.69 3a1b s GLN 527 Cb 0.19 -3.89 -0.04 0.00 1.00 0.00 0.00 33.01 30.27 3a1b s GLN 527 CO 0.26 -0.80 -0.24 0.71 -2.12 0.00 0.00 175.29 173.10 3a1b s TYR 528 N 1.60 2.38 0.66 0.91 1.51 -1.26 -0.36 117.35 122.78 3a1b s TYR 528 Ca 0.03 -0.35 -0.03 0.00 -1.01 0.00 0.00 57.07 55.72 3a1b s TYR 528 Cb -0.20 -1.28 0.07 0.00 -0.11 0.00 0.00 41.96 40.43 3a1b s TYR 528 CO 0.08 0.35 0.93 -0.51 -1.11 0.00 0.00 175.55 175.29 3a1b s ASP 529 N -2.07 4.84 0.00 2.29 1.01 0.43 -4.76 116.67 118.41 3a1b s ASP 529 Ca 0.15 0.14 0.17 0.00 0.71 0.00 0.00 52.55 53.73 3a1b s ASP 529 Cb -0.10 -0.82 0.78 0.00 1.01 0.00 0.00 42.92 43.79 3a1b s ASP 529 CO 0.07 -1.52 1.53 -0.90 0.21 0.00 0.00 175.17 174.56 3a1b n ASP 530 N -2.73 0.00 0.00 0.27 5.68 -1.26 -1.60 116.55 116.92 3a1b n ASP 530 Ca 0.09 0.32 0.13 0.00 -0.50 0.00 0.00 54.79 54.83 3a1b n ASP 530 Cb 0.60 -0.42 0.77 0.00 -1.14 0.00 0.00 41.12 40.93 3a1b n ASP 530 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 3a1b n ASP 531 N -1.42 0.00 0.00 -1.12 5.68 -1.26 -4.90 116.55 113.54 3a1b n ASP 531 Ca 0.06 -1.03 0.00 0.00 -0.50 0.00 0.00 54.79 53.32 3a1b n ASP 531 Cb 0.17 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.15 3a1b n ASP 531 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3a1b n GLY 532 N 0.78 1.70 3.94 6.12 0.00 -0.63 -5.03 105.19 112.07 3a1b n GLY 532 Ca 0.19 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.96 3a1b n GLY 532 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3a1b s TYR 533 N -3.39 3.48 0.47 1.61 2.02 -1.26 -4.86 117.35 115.42 3a1b s TYR 533 Ca 0.00 0.26 -0.24 0.00 -0.37 0.00 0.00 57.07 56.71 3a1b s TYR 533 Cb 0.00 -1.79 -0.08 0.00 -0.40 0.00 0.00 41.96 39.69 3a1b s TYR 533 CO 0.00 0.37 1.31 1.04 -1.57 0.00 0.00 175.55 176.70 3a1b n GLN 534 N -0.93 1.90 0.08 -0.62 6.02 -0.16 -0.43 117.38 123.24 3a1b n GLN 534 Ca -0.06 0.68 -0.05 0.00 -0.01 0.00 0.00 57.00 57.56 3a1b n GLN 534 Cb 0.55 -2.48 0.12 0.00 1.02 0.00 0.00 30.24 29.45 3a1b n GLN 534 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 177.06 176.82 3a1b h SER 535 N 1.89 0.29 -3.92 1.08 0.02 -1.00 -3.43 113.55 108.48 3a1b h SER 535 Ca -0.49 -0.16 -0.39 0.00 -0.84 0.00 0.00 61.79 59.91 3a1b h SER 535 Cb 1.29 -0.08 -0.14 0.00 0.14 0.00 0.00 62.40 63.61 3a1b h SER 535 CO 0.59 0.82 -0.64 -0.31 -1.14 0.00 0.00 176.83 176.15 3a1b s TYR 536 N -3.77 1.62 0.21 3.45 2.02 -1.26 -4.59 117.35 115.02 3a1b s TYR 536 Ca -0.04 -0.99 -0.32 0.00 -0.37 0.00 0.00 57.07 55.34 3a1b s TYR 536 Cb 0.12 -0.97 -0.14 0.00 -0.40 0.00 0.00 41.96 40.57 3a1b s TYR 536 CO 0.80 -0.11 1.45 0.00 -1.57 0.00 0.00 175.55 176.12 3a1b h THR 538 N 3.22 1.14 0.04 0.00 2.02 -1.23 -0.58 112.91 117.51 3a1b h THR 538 Ca -0.45 -0.38 -0.16 0.00 0.77 0.00 0.00 66.41 66.19 3a1b h THR 538 Cb 1.27 0.63 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 3a1b h THR 538 CO 0.80 0.16 -0.83 0.40 0.37 0.00 0.00 175.52 176.41 3a1b h ILE 539 N 0.55 1.29 -0.04 3.11 2.04 -1.91 -3.40 117.51 119.14 3a1b h ILE 539 Ca 0.14 -2.31 0.00 0.00 1.00 0.00 0.00 64.86 63.69 3a1b h ILE 539 Cb 0.06 2.81 0.00 0.00 -0.74 0.00 0.00 36.82 38.95 3a1b h ILE 539 CO -0.02 0.54 0.00 0.00 0.00 0.00 0.00 178.15 178.67 3a1b n GLY 542 N -0.44 3.99 0.00 0.00 0.00 -1.26 -4.69 105.19 102.80 3a1b n GLY 542 Ca -0.17 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.45 3a1b n GLY 542 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3a1b n GLY 543 N 0.00 0.45 0.13 -0.02 0.00 -1.26 -1.38 105.19 103.11 3a1b n GLY 543 Ca 0.00 -1.69 -0.29 0.00 0.00 0.00 0.00 46.02 44.05 3a1b n GLY 543 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3a1b n ARG 544 N 0.61 0.59 -5.22 1.61 1.74 -1.26 -4.61 116.66 110.11 3a1b n ARG 544 Ca 0.00 0.30 -0.32 0.00 -0.77 0.00 0.00 57.85 57.06 3a1b n ARG 544 Cb 0.00 -1.52 -0.17 0.00 -1.02 0.00 0.00 32.46 29.75 3a1b n ARG 544 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3a1b s GLU 545 N -2.50 2.95 -0.01 5.56 2.12 -1.26 -0.25 118.70 125.32 3a1b s GLU 545 Ca -0.38 -0.88 0.07 0.00 0.36 0.00 0.00 54.97 54.14 3a1b s GLU 545 Cb 0.14 -2.27 -0.02 0.00 0.26 0.00 0.00 34.13 32.24 3a1b s GLU 545 CO 0.50 0.21 -0.21 0.14 -0.54 0.00 0.00 175.26 175.36 3a1b s VAL 546 N 0.25 1.66 0.09 3.70 -7.23 0.10 -1.57 120.40 117.41 3a1b s VAL 546 Ca -0.16 -0.94 -0.27 0.00 -1.81 0.00 0.00 61.98 58.80 3a1b s VAL 546 Cb -0.17 -1.39 -0.06 0.00 0.56 0.00 0.00 36.38 35.32 3a1b s VAL 546 CO 0.08 0.43 0.83 -0.76 -0.31 0.00 0.00 175.10 175.38 3a1b s LEU 547 N -0.59 4.49 -0.16 1.32 1.43 0.13 -1.88 118.68 123.42 3a1b s LEU 547 Ca 0.08 1.60 -0.07 0.00 -1.03 0.00 0.00 54.13 54.71 3a1b s LEU 547 Cb -0.08 -3.36 -0.04 0.00 0.03 0.00 0.00 46.19 42.74 3a1b s LEU 547 CO -0.00 0.02 0.07 -0.04 0.23 0.00 0.00 176.35 176.63 3a1b s MET 548 N -0.23 3.82 0.34 1.70 -1.94 0.57 -1.26 119.30 122.30 3a1b s MET 548 Ca 0.41 -0.31 -0.29 0.00 -1.71 0.00 0.00 55.69 53.79 3a1b s MET 548 Cb -0.22 -3.18 -0.11 0.00 2.01 0.00 0.00 34.83 33.33 3a1b s MET 548 CO 0.26 0.39 1.52 0.00 -0.01 0.00 0.00 175.02 177.18 3a1b n GLY 550 N 1.25 -1.26 3.60 0.00 0.00 0.11 -4.80 105.19 104.09 3a1b n GLY 550 Ca 0.05 -0.11 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 3a1b n GLY 550 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3a1b s ASN 551 N -2.74 4.58 0.30 1.61 2.20 -1.26 -4.93 114.94 114.70 3a1b s ASN 551 Ca 0.20 -0.22 0.24 0.00 -0.94 0.00 0.00 52.86 52.14 3a1b s ASN 551 Cb 0.18 -1.01 0.53 0.00 -2.00 0.00 0.00 41.25 38.95 3a1b s ASN 551 CO 0.43 0.24 1.63 -1.13 -2.94 0.00 0.00 177.10 175.34 3a1b h ASN 552 N 4.16 0.00 -0.13 3.54 -0.00 -2.02 -2.74 115.58 118.39 3a1b h ASN 552 Ca -0.48 -0.02 0.00 0.00 -0.00 0.00 0.00 56.30 55.80 3a1b h ASN 552 Cb 1.17 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 39.49 3a1b h ASN 552 CO 0.54 0.01 0.00 0.59 -0.00 0.00 0.00 177.43 178.57 3a1b n ASN 553 N -2.62 1.42 -0.05 1.15 3.02 -1.26 -4.29 115.26 112.62 3a1b n ASN 553 Ca 0.04 -1.64 -0.07 0.00 -0.03 0.00 0.00 54.58 52.88 3a1b n ASN 553 Cb 0.48 -0.08 -0.02 0.00 -0.61 0.00 0.00 39.78 39.54 3a1b n ASN 553 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3a1b s ARG 556 N -2.28 3.79 0.07 0.00 0.52 -1.26 -0.99 118.95 118.80 3a1b s ARG 556 Ca 0.00 0.66 0.04 0.00 -0.52 0.00 0.00 55.73 55.91 3a1b s ARG 556 Cb 0.00 -2.25 -0.03 0.00 0.52 0.00 0.00 34.95 33.19 3a1b s ARG 556 CO 0.00 -0.22 -0.12 0.00 0.02 0.00 0.00 175.30 174.98 3a1b s PHE 558 N -1.50 0.33 0.59 0.00 0.40 -0.39 -0.64 117.98 116.77 3a1b s PHE 558 Ca -0.02 0.02 -0.12 0.00 -0.60 0.00 0.00 56.93 56.21 3a1b s PHE 558 Cb -0.09 -0.50 -0.05 0.00 0.51 0.00 0.00 43.02 42.89 3a1b s PHE 558 CO 0.02 -0.18 1.01 0.00 0.70 0.00 0.00 175.22 176.76 3a1b h VAL 560 N 0.01 1.08 0.08 0.00 3.04 -1.67 -2.11 116.25 116.69 3a1b h VAL 560 Ca -0.45 -0.79 -0.00 0.00 -1.01 0.00 0.00 66.70 64.44 3a1b h VAL 560 Cb 1.19 1.44 0.00 0.00 -2.01 0.00 0.00 31.29 31.91 3a1b h VAL 560 CO 0.62 0.22 -0.04 -0.08 -1.01 0.00 0.00 177.57 177.28 3a1b h GLU 561 N 0.00 -0.11 -0.37 4.17 4.81 -1.93 -0.73 114.58 120.42 3a1b h GLU 561 Ca -0.00 0.01 -0.10 0.00 -0.13 0.00 0.00 59.36 59.13 3a1b h GLU 561 Cb 0.42 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.81 3a1b h GLU 561 CO 0.03 0.13 -0.18 0.00 -0.73 0.00 0.00 179.01 178.26 3a1b h VAL 563 N 0.62 0.66 -0.72 0.00 2.07 -1.33 0.31 116.25 117.87 3a1b h VAL 563 Ca 0.10 -0.32 0.02 0.00 0.82 0.00 0.00 66.70 67.32 3a1b h VAL 563 Cb 0.65 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 31.21 3a1b h VAL 563 CO 0.05 0.06 0.48 0.44 0.02 0.00 0.00 177.57 178.62 3a1b h ASP 564 N -0.66 0.78 0.04 0.57 3.32 -1.08 0.65 116.42 120.05 3a1b h ASP 564 Ca -0.05 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 56.99 3a1b h ASP 564 Cb 0.47 -0.19 0.00 0.00 0.22 0.00 0.00 39.33 39.83 3a1b h ASP 564 CO 0.08 0.55 -0.02 0.25 -1.72 0.00 0.00 179.24 178.38 3a1b h LEU 565 N 0.92 -0.05 0.05 1.55 5.85 -0.93 -2.63 115.31 120.06 3a1b h LEU 565 Ca 0.28 -0.51 -0.35 0.00 0.84 0.00 0.00 57.88 58.13 3a1b h LEU 565 Cb -0.01 0.01 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 3a1b h LEU 565 CO -0.07 0.51 -2.09 0.18 -0.34 0.00 0.00 178.44 176.62 3a1b n LEU 566 N -4.85 1.90 -0.06 2.25 4.77 0.11 -4.49 117.00 116.63 3a1b n LEU 566 Ca -0.09 0.15 -0.18 0.00 -0.03 0.00 0.00 56.01 55.86 3a1b n LEU 566 Cb 0.28 -0.52 -0.13 0.00 -2.33 0.00 0.00 43.42 40.72 3a1b n LEU 566 CO 0.32 0.71 -0.08 0.58 -1.33 0.00 0.00 177.39 177.58 3a1b h VAL 567 N 0.03 1.35 0.00 4.08 2.07 -1.02 0.56 116.25 123.32 3a1b h VAL 567 Ca -0.44 -2.32 0.00 0.00 0.82 0.00 0.00 66.70 64.76 3a1b h VAL 567 Cb 2.03 2.87 0.00 0.00 -1.52 0.00 0.00 31.29 34.67 3a1b h VAL 567 CO 0.04 0.53 0.00 0.61 0.02 0.00 0.00 177.57 178.77 3a1b n GLY 568 N 1.58 3.87 3.73 2.17 0.00 -0.72 -4.11 105.19 111.72 3a1b n GLY 568 Ca -0.20 -1.25 -0.42 0.00 0.00 0.00 0.00 46.02 44.15 3a1b n GLY 568 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3a1b n PRO 569 N -1.59 2.64 0.00 1.61 -0.02 -1.01 -1.62 135.00 135.01 3a1b n PRO 569 Ca 0.00 0.94 0.00 0.00 -2.02 0.00 0.00 63.50 62.42 3a1b n PRO 569 Cb 0.00 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 30.76 3a1b n PRO 569 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3a1b n GLY 570 N 2.49 3.12 0.35 -1.23 0.00 -1.26 -4.93 105.19 103.73 3a1b n GLY 570 Ca 0.10 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.14 3a1b n GLY 570 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a1b h ALA 571 N 0.00 1.50 0.01 4.61 0.00 -1.62 -1.01 119.26 122.75 3a1b h ALA 571 Ca 0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3a1b h ALA 571 Cb 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.51 3a1b h ALA 571 CO 0.00 0.45 -0.00 0.00 0.00 0.00 0.00 179.25 179.70 3a1b h ALA 572 N 1.55 -0.01 -0.67 0.00 0.00 -1.86 -1.37 119.26 116.90 3a1b h ALA 572 Ca 0.27 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 3a1b h ALA 572 Cb -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 3a1b h ALA 572 CO -0.06 -0.30 0.29 0.37 0.00 0.00 0.00 179.25 179.55 3a1b h GLN 573 N -0.42 0.97 -0.72 0.00 5.75 -1.89 0.22 115.11 119.03 3a1b h GLN 573 Ca -0.00 -0.14 -0.02 0.00 -0.15 0.00 0.00 58.65 58.33 3a1b h GLN 573 Cb 0.41 -0.17 -0.03 0.00 1.07 0.00 0.00 27.48 28.75 3a1b h GLN 573 CO 0.00 0.77 0.36 0.00 -2.65 0.00 0.00 178.83 177.31 3a1b h ALA 574 N 1.36 0.92 -0.18 3.38 0.00 -1.15 -1.93 119.26 121.67 3a1b h ALA 574 Ca 0.23 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3a1b h ALA 574 Cb 0.14 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3a1b h ALA 574 CO -0.03 0.47 -0.01 0.00 0.00 0.00 0.00 179.25 179.69 3a1b h ALA 575 N 1.18 0.24 -0.90 0.00 0.00 -0.22 -1.95 119.26 117.61 3a1b h ALA 575 Ca 0.25 -0.21 0.19 0.00 0.00 0.00 0.00 54.91 55.14 3a1b h ALA 575 Cb 0.10 -0.07 -0.11 0.00 0.00 0.00 0.00 17.79 17.71 3a1b h ALA 575 CO -0.03 -0.03 0.45 0.82 0.00 0.00 0.00 179.25 180.46 3a1b h ILE 576 N 0.07 0.60 -0.57 0.00 2.04 -0.47 0.02 117.51 119.19 3a1b h ILE 576 Ca 0.05 -0.19 0.00 0.00 1.00 0.00 0.00 64.86 65.72 3a1b h ILE 576 Cb 0.41 0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.50 3a1b h ILE 576 CO 0.01 0.10 0.00 2.29 0.00 0.00 0.00 178.15 180.55 3a1b n LYS 577 N -4.93 2.75 -3.59 2.37 2.85 -0.74 -2.28 118.16 114.58 3a1b n LYS 577 Ca 0.21 -2.22 -0.36 0.00 -1.05 0.00 0.00 58.31 54.89 3a1b n LYS 577 Cb 0.57 -1.60 -0.07 0.00 -0.65 0.00 0.00 35.03 33.28 3a1b n LYS 577 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 3a1b s GLU 578 N -1.46 4.23 -0.12 -1.58 2.12 -0.42 -4.88 118.70 116.59 3a1b s GLU 578 Ca 0.41 0.01 -0.04 0.00 0.36 0.00 0.00 54.97 55.70 3a1b s GLU 578 Cb 0.23 -3.42 0.06 0.00 0.26 0.00 0.00 34.13 31.26 3a1b s GLU 578 CO 0.24 0.26 0.23 0.34 -0.54 0.00 0.00 175.26 175.80 3a1b s ASP 579 N 0.42 0.45 0.60 -1.70 2.15 -1.26 0.14 116.67 117.47 3a1b s ASP 579 Ca 0.14 0.52 -0.16 0.00 0.43 0.00 0.00 52.55 53.49 3a1b s ASP 579 Cb -0.12 0.58 -0.03 0.00 -0.30 0.00 0.00 42.92 43.05 3a1b s ASP 579 CO 0.02 -0.24 1.08 -2.16 -0.17 0.00 0.00 175.17 173.70 3a1b s PRO 580 N 2.36 3.20 -0.10 4.34 0.04 -1.26 -5.05 135.00 138.53 3a1b s PRO 580 Ca 0.02 1.29 0.04 0.00 0.04 0.00 0.00 61.00 62.39 3a1b s PRO 580 Cb -0.12 -2.01 -0.00 0.00 0.04 0.00 0.00 34.50 32.40 3a1b s PRO 580 CO -0.08 -0.92 -0.22 -0.46 0.04 0.00 0.00 177.00 175.36 3a1b s TRP 581 N -2.35 2.58 -0.14 0.56 -0.00 -1.25 -4.91 118.94 113.43 3a1b s TRP 581 Ca 0.65 -0.91 -0.04 0.00 -0.00 0.00 0.00 56.10 55.81 3a1b s TRP 581 Cb -0.18 -1.71 -0.03 0.00 -0.00 0.00 0.00 33.47 31.55 3a1b s TRP 581 CO 0.37 -0.34 -0.01 -0.80 -0.00 0.00 0.00 176.95 176.17 3a1b s ASN 582 N 0.23 5.06 1.24 5.86 0.01 -1.26 0.10 114.94 126.18 3a1b s ASN 582 Ca -0.14 -0.02 -0.21 0.00 -0.71 0.00 0.00 52.86 51.78 3a1b s ASN 582 Cb -0.17 -1.72 0.30 0.00 0.41 0.00 0.00 41.25 40.08 3a1b s ASN 582 CO 0.07 0.23 1.12 0.00 -1.51 0.00 0.00 177.10 177.01 3a1b n TYR 584 N -4.85 0.87 0.06 0.00 4.02 -1.26 -1.20 117.16 114.80 3a1b n TYR 584 Ca 0.15 0.32 -0.03 0.00 -0.01 0.00 0.00 57.90 58.33 3a1b n TYR 584 Cb 0.60 -1.02 -0.08 0.00 -0.02 0.00 0.00 39.34 38.82 3a1b n TYR 584 CO 0.00 0.00 0.00 0.52 -1.01 0.00 0.00 176.86 176.37 3a1b h MET 585 N 0.00 0.00 0.02 -0.72 2.86 -1.98 -3.39 114.93 111.72 3a1b h MET 585 Ca 0.00 0.00 -0.33 0.00 -2.06 0.00 0.00 59.70 57.31 3a1b h MET 585 Cb 0.46 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.07 3a1b h MET 585 CO 0.00 0.64 -2.00 0.00 1.06 0.00 0.00 176.91 176.60 3a1b n GLY 587 N 1.74 0.62 0.20 0.00 0.00 -0.34 -4.91 105.19 102.49 3a1b n GLY 587 Ca -0.26 0.20 0.04 0.00 0.00 0.00 0.00 46.02 46.00 3a1b n GLY 587 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 173.32 174.44 3a1b h HIS 588 N 2.16 0.00 -0.36 1.61 2.07 -1.94 -3.26 115.15 115.43 3a1b h HIS 588 Ca -0.48 0.00 -0.11 0.00 -2.85 0.00 0.00 60.37 56.93 3a1b h HIS 588 Cb 1.29 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 31.25 3a1b h HIS 588 CO 0.48 0.33 -0.21 -0.22 -3.07 0.00 0.00 177.93 175.24 3a1b h LYS 589 N 0.00 0.71 0.00 5.12 3.64 -1.97 -3.47 116.57 120.60 3a1b h LYS 589 Ca -0.00 -0.27 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 3a1b h LYS 589 Cb 0.61 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.39 3a1b h LYS 589 CO 0.04 0.86 0.00 0.41 -2.27 0.00 0.00 179.45 178.50 3a1b n GLY 590 N -0.30 2.82 3.10 5.01 0.00 -1.23 -4.98 105.19 109.62 3a1b n GLY 590 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 3a1b n GLY 590 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3a1b s THR 591 N -0.93 1.59 -0.28 2.61 2.01 -1.26 -0.97 115.64 118.41 3a1b s THR 591 Ca 0.00 -0.72 -0.02 0.00 0.31 0.00 0.00 61.69 61.25 3a1b s THR 591 Cb 0.00 -1.43 0.11 0.00 0.01 0.00 0.00 72.50 71.20 3a1b s THR 591 CO 0.00 0.46 0.20 -0.31 -0.69 0.00 0.00 174.62 174.28 3a1b s TYR 592 N 0.74 -0.04 0.00 4.92 2.02 0.87 -5.01 117.35 120.85 3a1b s TYR 592 Ca -0.11 -0.53 0.00 0.00 -0.37 0.00 0.00 57.07 56.05 3a1b s TYR 592 Cb -0.16 -0.69 0.00 0.00 -0.40 0.00 0.00 41.96 40.71 3a1b s TYR 592 CO 0.02 -0.86 0.00 0.41 -1.57 0.00 0.00 175.55 173.56 3a1b n GLY 593 N 5.28 3.24 0.03 0.71 0.00 -1.26 -1.11 105.19 112.08 3a1b n GLY 593 Ca -0.04 -0.16 0.12 0.00 0.00 0.00 0.00 46.02 45.94 3a1b n GLY 593 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3a1b n LEU 594 N 0.00 0.54 -4.61 0.99 4.77 0.20 -4.82 117.00 114.07 3a1b n LEU 594 Ca 0.00 0.19 -0.43 0.00 -0.03 0.00 0.00 56.01 55.74 3a1b n LEU 594 Cb 0.00 -0.25 -0.02 0.00 -2.33 0.00 0.00 43.42 40.81 3a1b n LEU 594 CO 0.00 0.02 1.22 -0.22 -1.33 0.00 0.00 177.39 177.07 3a1b s LEU 595 N -3.62 3.65 -0.30 2.23 2.96 -0.27 -4.91 118.68 118.42 3a1b s LEU 595 Ca 0.09 0.90 0.01 0.00 -0.22 0.00 0.00 54.13 54.91 3a1b s LEU 595 Cb 0.16 -3.54 0.09 0.00 0.50 0.00 0.00 46.19 43.40 3a1b s LEU 595 CO 0.68 -1.36 0.05 -0.60 -1.32 0.00 0.00 176.35 173.80 3a1b s ARG 596 N 4.78 1.12 0.25 1.98 3.52 -1.26 -0.09 118.95 129.25 3a1b s ARG 596 Ca 0.60 -1.30 -0.31 0.00 -0.13 0.00 0.00 55.73 54.60 3a1b s ARG 596 Cb -0.14 -2.50 -0.11 0.00 -1.56 0.00 0.00 34.95 30.64 3a1b s ARG 596 CO 0.31 -0.89 1.61 0.50 -0.81 0.00 0.00 175.30 176.02 3a1b s ARG 597 N 1.35 4.15 0.29 5.12 3.52 -0.14 -0.88 118.95 132.35 3a1b s ARG 597 Ca 0.07 2.54 -0.29 0.00 -0.13 0.00 0.00 55.73 57.92 3a1b s ARG 597 Cb -0.18 -3.06 -0.10 0.00 -1.56 0.00 0.00 34.95 30.05 3a1b s ARG 597 CO -0.16 -0.64 1.29 1.03 -0.81 0.00 0.00 175.30 176.01 3a1b s ARG 598 N 0.14 4.40 0.40 5.12 1.81 -0.34 -4.86 118.95 125.62 3a1b s ARG 598 Ca 0.67 2.13 0.07 0.00 -1.72 0.00 0.00 55.73 56.88 3a1b s ARG 598 Cb -0.47 -3.12 0.84 0.00 -0.45 0.00 0.00 34.95 31.75 3a1b s ARG 598 CO 0.41 -0.16 2.02 0.93 -0.68 0.00 0.00 175.30 177.82 3a1b h GLU 599 N 3.98 0.60 -0.61 3.54 5.08 -1.93 -3.11 114.58 122.12 3a1b h GLU 599 Ca -0.48 -0.04 -0.40 0.00 -1.00 0.00 0.00 59.36 57.44 3a1b h GLU 599 Cb 1.22 -0.13 -0.26 0.00 0.50 0.00 0.00 28.75 30.08 3a1b h GLU 599 CO 0.69 0.39 -0.17 -0.40 -1.00 0.00 0.00 179.01 178.52 3a1b n ASP 600 N -4.47 4.30 -0.03 1.42 5.75 -1.26 -4.78 116.55 117.49 3a1b n ASP 600 Ca 0.06 -3.78 0.09 0.00 -0.01 0.00 0.00 54.79 51.15 3a1b n ASP 600 Cb 0.15 -0.59 0.48 0.00 -1.03 0.00 0.00 41.12 40.13 3a1b n ASP 600 CO 0.00 0.00 0.00 4.11 -0.11 0.00 0.00 177.20 181.20 3a1b h TRP 601 N 1.61 0.43 -0.40 2.11 5.08 -1.74 -2.23 115.95 120.81 3a1b h TRP 601 Ca 0.35 0.01 -0.04 0.00 1.08 0.00 0.00 58.89 60.29 3a1b h TRP 601 Cb 1.45 -0.14 -0.02 0.00 -3.00 0.00 0.00 29.16 27.45 3a1b h TRP 601 CO 1.05 0.24 0.09 -1.35 -1.28 0.00 0.00 178.44 177.19 3a1b h PRO 602 N 0.44 0.65 -0.38 0.12 0.11 -1.87 0.37 132.00 131.44 3a1b h PRO 602 Ca 0.21 -0.16 -0.14 0.00 0.11 0.00 0.00 66.00 66.02 3a1b h PRO 602 Cb 0.27 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 31.29 3a1b h PRO 602 CO -0.05 0.68 -0.32 0.66 -0.21 0.00 0.00 178.00 178.76 3a1b h SER 603 N 0.51 0.87 -0.39 -2.05 4.64 -1.92 -1.25 113.55 113.96 3a1b h SER 603 Ca 0.13 -0.36 0.02 0.00 -0.47 0.00 0.00 61.79 61.10 3a1b h SER 603 Cb 0.33 -0.24 -0.03 0.00 -0.31 0.00 0.00 62.40 62.15 3a1b h SER 603 CO 0.00 1.11 0.23 0.03 -0.87 0.00 0.00 176.83 177.34 3a1b h ARG 604 N 0.70 0.45 -0.54 4.77 3.08 -1.23 -0.88 114.38 120.74 3a1b h ARG 604 Ca 0.07 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 60.07 3a1b h ARG 604 Cb 0.87 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.79 3a1b h ARG 604 CO 0.08 0.30 0.22 1.25 -1.07 0.00 0.00 179.97 180.74 3a1b h LEU 605 N 0.47 0.74 -0.38 3.04 5.85 -0.15 0.19 115.31 125.06 3a1b h LEU 605 Ca 0.16 -0.17 0.00 0.00 0.84 0.00 0.00 57.88 58.71 3a1b h LEU 605 Cb 0.01 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.83 3a1b h LEU 605 CO -0.07 0.70 0.25 1.56 -0.34 0.00 0.00 178.44 180.54 3a1b h GLN 606 N 0.73 0.51 -0.61 1.25 4.20 -1.04 -2.08 115.11 118.07 3a1b h GLN 606 Ca 0.18 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.86 3a1b h GLN 606 Cb 0.19 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 27.83 3a1b h GLN 606 CO -0.02 0.34 0.40 0.52 -0.67 0.00 0.00 178.83 179.41 3a1b h MET 607 N 0.52 0.80 -0.83 1.46 2.86 -0.82 -2.40 114.93 116.51 3a1b h MET 607 Ca 0.14 -0.05 0.07 0.00 -2.06 0.00 0.00 59.70 57.80 3a1b h MET 607 Cb -0.05 -0.18 -0.05 0.00 0.06 0.00 0.00 31.60 31.37 3a1b h MET 607 CO -0.03 0.54 0.54 0.35 1.06 0.00 0.00 176.91 179.37 3a1b h PHE 608 N 0.82 0.90 0.00 -0.22 3.57 -0.56 -2.52 116.94 118.94 3a1b h PHE 608 Ca 0.22 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.75 3a1b h PHE 608 Cb -0.09 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 38.36 3a1b h PHE 608 CO -0.03 0.46 -0.68 1.19 -2.23 0.00 0.00 178.31 177.01 3a1b n PHE 609 N -4.50 0.08 1.69 0.41 3.72 -0.82 -5.07 117.46 112.98 3a1b n PHE 609 Ca 0.13 0.02 0.15 0.00 -0.05 0.00 0.00 57.45 57.70 3a1b n PHE 609 Cb 0.25 -0.27 0.69 0.00 -0.94 0.00 0.00 39.48 39.21 3a1b n PHE 609 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71