#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1gr3 s PRO 550 N 0.00 4.18 -0.01 0.03 0.02 -1.26 -5.00 135.00 132.96 1gr3 s PRO 550 Ca 0.00 2.46 0.00 0.00 0.02 0.00 0.00 61.00 63.48 1gr3 s PRO 550 Cb 0.00 -3.08 0.01 0.00 0.02 0.00 0.00 34.50 31.44 1gr3 s PRO 550 CO 0.00 -0.59 -0.01 0.08 -0.33 0.00 0.00 177.00 176.16 1gr3 s VAL 551 N 0.43 0.10 -0.26 3.83 1.01 -1.26 -4.99 120.40 119.25 1gr3 s VAL 551 Ca 0.65 0.00 -0.09 0.00 0.00 0.00 0.00 61.98 62.55 1gr3 s VAL 551 Cb -0.46 -0.13 0.11 0.00 0.00 0.00 0.00 36.38 35.91 1gr3 s VAL 551 CO 0.41 0.06 0.56 -0.55 0.00 0.00 0.00 175.10 175.57 1gr3 s SER 552 N 0.30 -0.79 0.07 3.32 0.15 -1.26 -4.94 113.70 110.56 1gr3 s SER 552 Ca -0.03 1.34 -0.22 0.00 0.70 0.00 0.00 55.95 57.75 1gr3 s SER 552 Cb -0.05 1.92 0.05 0.00 -1.71 0.00 0.00 66.02 66.24 1gr3 s SER 552 CO -0.01 -0.22 0.52 0.00 1.20 0.00 0.00 173.24 174.73 1gr3 s ALA 553 N 2.78 -1.33 -0.10 5.45 0.00 -1.26 -0.67 121.76 126.63 1gr3 s ALA 553 Ca -0.04 0.52 -0.30 0.00 0.00 0.00 0.00 51.96 52.13 1gr3 s ALA 553 Cb -0.12 0.49 0.10 0.00 0.00 0.00 0.00 23.12 23.59 1gr3 s ALA 553 CO -0.16 -0.56 0.86 -0.59 0.00 0.00 0.00 175.76 175.30 1gr3 s PHE 554 N -2.79 -0.48 -0.13 0.00 -0.12 -0.06 -4.38 117.98 110.01 1gr3 s PHE 554 Ca -0.03 0.79 -0.04 0.00 -0.05 0.00 0.00 56.93 57.59 1gr3 s PHE 554 Cb -0.00 0.44 0.07 0.00 -0.63 0.00 0.00 43.02 42.90 1gr3 s PHE 554 CO -0.04 -0.47 0.22 0.99 -0.05 0.00 0.00 175.22 175.86 1gr3 s THR 555 N -1.34 -0.34 0.11 -4.49 2.01 -0.25 -1.43 115.64 109.90 1gr3 s THR 555 Ca -0.05 0.20 0.08 0.00 0.31 0.00 0.00 61.69 62.23 1gr3 s THR 555 Cb -0.00 -0.46 -0.04 0.00 0.01 0.00 0.00 72.50 72.01 1gr3 s THR 555 CO 0.04 0.04 -0.21 0.68 -0.69 0.00 0.00 174.62 174.48 1gr3 s VAL 556 N 2.35 1.75 0.08 3.82 -7.23 0.22 -1.23 120.40 120.17 1gr3 s VAL 556 Ca 0.03 -1.59 0.09 0.00 -1.81 0.00 0.00 61.98 58.71 1gr3 s VAL 556 Cb -0.13 -1.60 -0.03 0.00 0.56 0.00 0.00 36.38 35.17 1gr3 s VAL 556 CO -0.09 -0.07 -0.24 -0.63 -0.31 0.00 0.00 175.10 173.76 1gr3 s ILE 557 N -1.23 1.98 -0.24 -0.62 1.01 0.16 -1.22 121.20 121.04 1gr3 s ILE 557 Ca 0.08 -1.48 -0.17 0.00 0.00 0.00 0.00 60.65 59.07 1gr3 s ILE 557 Cb -0.10 -1.74 -0.03 0.00 0.01 0.00 0.00 42.46 40.60 1gr3 s ILE 557 CO 0.05 0.17 0.47 -0.22 0.00 0.00 0.00 174.94 175.40 1gr3 s LEU 558 N -1.59 4.08 0.31 2.97 2.96 -0.84 0.03 118.68 126.60 1gr3 s LEU 558 Ca 0.10 0.51 0.18 0.00 -0.22 0.00 0.00 54.13 54.70 1gr3 s LEU 558 Cb -0.10 -2.60 0.13 0.00 0.50 0.00 0.00 46.19 44.12 1gr3 s LEU 558 CO 0.04 -0.22 1.43 0.77 -1.32 0.00 0.00 176.35 177.05 1gr3 h SER 559 N 7.84 0.00 -3.41 3.68 4.64 -1.91 -3.35 113.55 121.04 1gr3 h SER 559 Ca -0.31 0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 60.37 1gr3 h SER 559 Cb 1.15 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.05 1gr3 h SER 559 CO 0.71 0.32 -0.83 -0.75 -0.87 0.00 0.00 176.83 175.41 1gr3 s LYS 560 N -3.06 1.45 0.52 4.77 2.20 -1.26 -4.09 119.74 120.27 1gr3 s LYS 560 Ca 0.04 -1.46 -0.04 0.00 -0.36 0.00 0.00 55.97 54.15 1gr3 s LYS 560 Cb 0.07 -1.77 -0.01 0.00 -1.51 0.00 0.00 37.83 34.62 1gr3 s LYS 560 CO 0.73 0.39 0.81 0.00 -0.36 0.00 0.00 175.35 176.92 1gr3 s ALA 561 N -1.58 3.44 -0.85 3.13 0.00 -1.10 -4.47 121.76 120.33 1gr3 s ALA 561 Ca 0.18 -0.74 -0.04 0.00 0.00 0.00 0.00 51.96 51.36 1gr3 s ALA 561 Cb -0.08 -2.48 -0.01 0.00 0.00 0.00 0.00 23.12 20.55 1gr3 s ALA 561 CO 0.08 -0.57 0.72 0.66 0.00 0.00 0.00 175.76 176.65 1gr3 n TYR 562 N -2.36 -2.58 -1.05 0.00 4.01 0.75 -4.93 117.16 110.99 1gr3 n TYR 562 Ca 0.03 0.95 -0.30 0.00 -0.16 0.00 0.00 57.90 58.41 1gr3 n TYR 562 Cb 0.57 -3.74 0.14 0.00 -0.31 0.00 0.00 39.34 36.00 1gr3 n TYR 562 CO 0.00 0.00 0.00 -2.14 -0.46 0.00 0.00 176.86 174.26 1gr3 s PRO 563 N -3.99 1.29 0.49 -0.72 0.02 -1.26 -4.97 135.00 125.87 1gr3 s PRO 563 Ca 0.12 1.08 -0.22 0.00 0.02 0.00 0.00 61.00 62.00 1gr3 s PRO 563 Cb -0.03 -1.79 -0.06 0.00 0.02 0.00 0.00 34.50 32.63 1gr3 s PRO 563 CO 0.80 -2.29 1.20 0.00 -0.33 0.00 0.00 177.00 176.38 1gr3 s ALA 564 N -2.82 2.88 0.55 -1.55 0.00 -1.26 -5.02 121.76 114.55 1gr3 s ALA 564 Ca 0.64 1.00 -0.03 0.00 0.00 0.00 0.00 51.96 53.57 1gr3 s ALA 564 Cb -0.19 -3.42 0.01 0.00 0.00 0.00 0.00 23.12 19.52 1gr3 s ALA 564 CO 0.58 -0.84 0.82 0.96 0.00 0.00 0.00 175.76 177.27 1gr3 s ILE 565 N -1.53 3.47 -0.44 0.00 -5.25 -1.26 -4.30 121.20 111.90 1gr3 s ILE 565 Ca 0.67 -0.28 0.00 0.00 -0.99 0.00 0.00 60.65 60.05 1gr3 s ILE 565 Cb -0.30 -3.35 0.00 0.00 2.95 0.00 0.00 42.46 41.76 1gr3 s ILE 565 CO 0.36 -0.31 0.00 0.61 -1.79 0.00 0.00 174.94 173.82 1gr3 n GLY 566 N -2.42 0.56 3.19 6.27 0.00 0.14 -4.96 105.19 107.96 1gr3 n GLY 566 Ca 0.04 -0.12 -0.10 0.00 0.00 0.00 0.00 46.02 45.85 1gr3 n GLY 566 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1gr3 s THR 567 N -1.71 0.13 0.21 2.61 -1.32 -1.26 -5.03 115.64 109.27 1gr3 s THR 567 Ca 0.00 -1.04 -0.32 0.00 -1.21 0.00 0.00 61.69 59.11 1gr3 s THR 567 Cb 0.00 -1.13 -0.14 0.00 -1.51 0.00 0.00 72.50 69.72 1gr3 s THR 567 CO 0.00 -0.58 1.37 -2.65 -2.21 0.00 0.00 174.62 170.56 1gr3 n PRO 568 N 0.32 1.83 -2.48 7.08 -0.02 -1.26 -4.46 135.00 136.02 1gr3 n PRO 568 Ca -0.17 0.65 -0.43 0.00 -2.02 0.00 0.00 63.50 61.54 1gr3 n PRO 568 Cb 0.61 -2.29 -0.02 0.00 -0.02 0.00 0.00 33.50 31.77 1gr3 n PRO 568 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1gr3 s ILE 569 N 0.04 4.34 -1.31 4.25 1.01 -0.03 -4.83 121.20 124.67 1gr3 s ILE 569 Ca 0.71 1.60 -0.16 0.00 0.00 0.00 0.00 60.65 62.80 1gr3 s ILE 569 Cb -0.71 -4.11 0.09 0.00 0.01 0.00 0.00 42.46 37.75 1gr3 s ILE 569 CO 0.49 -0.23 1.78 -0.81 0.00 0.00 0.00 174.94 176.17 1gr3 n PRO 570 N 6.71 3.20 -1.70 2.79 -0.04 -1.26 -4.51 135.00 140.18 1gr3 n PRO 570 Ca 0.14 -3.29 -0.42 0.00 -0.04 0.00 0.00 63.50 59.88 1gr3 n PRO 570 Cb 0.45 -3.33 -0.03 0.00 -0.04 0.00 0.00 33.50 30.56 1gr3 n PRO 570 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 1gr3 s PHE 571 N 3.21 1.33 -0.05 0.54 0.40 -1.26 -4.87 117.98 117.29 1gr3 s PHE 571 Ca 0.49 -0.34 0.21 0.00 -0.60 0.00 0.00 56.93 56.69 1gr3 s PHE 571 Cb 0.05 -4.20 -0.32 0.00 0.51 0.00 0.00 43.02 39.06 1gr3 s PHE 571 CO 0.03 -5.33 0.41 -0.40 0.70 0.00 0.00 175.22 170.63 1gr3 n ASP 572 N 7.78 0.16 -4.57 1.36 5.75 -1.03 -4.62 116.55 121.37 1gr3 n ASP 572 Ca 0.20 0.00 -0.42 0.00 -0.01 0.00 0.00 54.79 54.56 1gr3 n ASP 572 Cb 0.41 1.84 -0.06 0.00 -1.03 0.00 0.00 41.12 42.28 1gr3 n ASP 572 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 1gr3 s LYS 573 N -3.34 3.70 -0.17 0.11 2.20 0.10 -4.93 119.74 117.42 1gr3 s LYS 573 Ca -0.08 0.13 -0.23 0.00 -0.36 0.00 0.00 55.97 55.43 1gr3 s LYS 573 Cb 0.13 -3.81 -0.02 0.00 -1.51 0.00 0.00 37.83 32.62 1gr3 s LYS 573 CO 0.87 -0.77 0.73 0.42 -0.36 0.00 0.00 175.35 176.24 1gr3 s ILE 574 N 2.83 4.96 -0.24 5.43 -1.09 -1.26 0.39 121.20 132.21 1gr3 s ILE 574 Ca 0.26 1.41 0.02 0.00 -2.23 0.00 0.00 60.65 60.12 1gr3 s ILE 574 Cb -0.14 -4.04 -0.16 0.00 -1.58 0.00 0.00 42.46 36.54 1gr3 s ILE 574 CO 0.15 0.09 -0.20 -0.11 -1.23 0.00 0.00 174.94 173.64 1gr3 n LEU 575 N 5.01 2.86 -3.66 2.97 7.94 -0.36 -4.98 117.00 126.78 1gr3 n LEU 575 Ca 0.01 -0.12 -0.09 0.00 -1.11 0.00 0.00 56.01 54.70 1gr3 n LEU 575 Cb 0.49 -0.79 -0.08 0.00 0.53 0.00 0.00 43.42 43.58 1gr3 n LEU 575 CO 0.46 0.89 0.27 -0.47 -1.11 0.00 0.00 177.39 177.43 1gr3 s TYR 576 N -2.48 -0.92 -0.23 1.96 5.04 -1.03 -4.95 117.35 114.75 1gr3 s TYR 576 Ca -0.31 1.89 0.06 0.00 -2.44 0.00 0.00 57.07 56.26 1gr3 s TYR 576 Cb 0.08 0.51 0.20 0.00 0.35 0.00 0.00 41.96 43.10 1gr3 s TYR 576 CO 0.56 -0.46 1.07 -1.71 -1.34 0.00 0.00 175.55 173.67 1gr3 n ASN 577 N 4.15 -0.96 -0.23 4.32 5.15 -1.26 -1.09 115.26 125.34 1gr3 n ASN 577 Ca -0.20 -1.72 0.00 0.00 -0.60 0.00 0.00 54.58 52.06 1gr3 n ASN 577 Cb 0.58 0.56 0.12 0.00 -0.53 0.00 0.00 39.78 40.51 1gr3 n ASN 577 CO 0.00 0.00 0.00 -0.09 1.40 0.00 0.00 177.26 178.57 1gr3 h ARG 578 N 0.82 0.56 0.00 1.20 9.65 -1.97 -0.95 114.38 123.68 1gr3 h ARG 578 Ca -0.30 -0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.55 1gr3 h ARG 578 Cb 1.19 -0.13 0.00 0.00 -1.39 0.00 0.00 29.97 29.64 1gr3 h ARG 578 CO -0.11 0.37 0.00 1.04 2.80 0.00 0.00 179.97 184.07 1gr3 n GLN 579 N -4.88 0.05 -2.75 0.20 3.00 -1.26 -4.90 117.38 106.84 1gr3 n GLN 579 Ca 0.10 0.10 -0.20 0.00 -0.01 0.00 0.00 57.00 56.99 1gr3 n GLN 579 Cb 0.25 -1.50 0.01 0.00 0.00 0.00 0.00 30.24 29.00 1gr3 n GLN 579 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 1gr3 n GLN 580 N -1.47 -3.16 0.14 -1.09 6.02 -0.36 -4.87 117.38 112.59 1gr3 n GLN 580 Ca 0.06 0.84 0.13 0.00 -0.01 0.00 0.00 57.00 58.02 1gr3 n GLN 580 Cb 0.25 -5.58 0.35 0.00 1.02 0.00 0.00 30.24 26.28 1gr3 n GLN 580 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1gr3 h HIS 581 N -0.62 0.00 -2.98 1.08 3.86 -1.88 -3.43 115.15 111.18 1gr3 h HIS 581 Ca -0.47 0.00 -0.66 0.00 -1.16 0.00 0.00 60.37 58.08 1gr3 h HIS 581 Cb 1.33 0.00 -0.11 0.00 1.06 0.00 0.00 27.41 29.69 1gr3 h HIS 581 CO 0.59 0.00 -0.54 -0.47 0.86 0.00 0.00 177.93 178.37 1gr3 s TYR 582 N -3.15 3.40 -0.35 2.45 5.04 -1.26 -1.19 117.35 122.28 1gr3 s TYR 582 Ca 0.09 0.35 -0.06 0.00 -2.44 0.00 0.00 57.07 55.01 1gr3 s TYR 582 Cb 0.10 -1.91 0.05 0.00 0.35 0.00 0.00 41.96 40.55 1gr3 s TYR 582 CO 0.61 0.56 0.13 0.34 -1.34 0.00 0.00 175.55 175.84 1gr3 s ASP 583 N -0.76 5.30 0.37 4.32 -1.08 -0.23 -4.99 116.67 119.61 1gr3 s ASP 583 Ca 0.13 -1.31 0.09 0.00 -0.52 0.00 0.00 52.55 50.93 1gr3 s ASP 583 Cb -0.12 -1.86 0.82 0.00 -1.46 0.00 0.00 42.92 40.30 1gr3 s ASP 583 CO 0.03 -0.37 1.93 -0.65 0.52 0.00 0.00 175.17 176.62 1gr3 h PRO 584 N 8.20 0.65 0.00 4.34 0.11 -1.87 0.73 132.00 144.15 1gr3 h PRO 584 Ca -0.22 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.85 1gr3 h PRO 584 Cb 1.08 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.04 1gr3 h PRO 584 CO 0.63 0.43 0.00 0.07 -0.21 0.00 0.00 178.00 178.92 1gr3 h ARG 585 N 0.67 0.00 0.00 1.05 0.11 -1.94 -3.31 114.38 110.97 1gr3 h ARG 585 Ca 0.36 0.00 -0.05 0.00 0.10 0.00 0.00 59.98 60.39 1gr3 h ARG 585 Cb 0.49 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.56 1gr3 h ARG 585 CO -0.13 0.00 -1.39 0.25 0.10 0.00 0.00 179.97 178.79 1gr3 n THR 586 N -2.88 0.20 -1.08 0.08 -2.24 -0.84 -4.99 114.28 102.52 1gr3 n THR 586 Ca 0.03 -0.22 -0.03 0.00 -2.27 0.00 0.00 64.05 61.56 1gr3 n THR 586 Cb 0.41 -0.15 -0.01 0.00 -2.10 0.00 0.00 70.33 68.48 1gr3 n THR 586 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1gr3 n GLY 587 N 2.29 0.61 3.55 3.38 0.00 0.25 -4.64 105.19 110.62 1gr3 n GLY 587 Ca -0.05 -0.63 -0.34 0.00 0.00 0.00 0.00 46.02 45.00 1gr3 n GLY 587 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1gr3 s ILE 588 N -2.05 3.51 -0.21 -0.61 1.01 -1.20 -4.54 121.20 117.11 1gr3 s ILE 588 Ca 0.00 -0.55 -0.09 0.00 0.00 0.00 0.00 60.65 60.01 1gr3 s ILE 588 Cb 0.00 -2.42 -0.04 0.00 0.01 0.00 0.00 42.46 40.01 1gr3 s ILE 588 CO 0.00 0.60 0.11 0.12 0.00 0.00 0.00 174.94 175.76 1gr3 s PHE 589 N -0.77 3.28 -0.17 3.97 5.36 -0.14 -1.06 117.98 128.44 1gr3 s PHE 589 Ca 0.12 0.11 -0.01 0.00 -0.96 0.00 0.00 56.93 56.19 1gr3 s PHE 589 Cb -0.11 -2.17 -0.00 0.00 -0.34 0.00 0.00 43.02 40.40 1gr3 s PHE 589 CO 0.01 0.09 -0.12 0.99 -1.46 0.00 0.00 175.22 174.74 1gr3 s THR 590 N 0.72 2.91 0.11 0.12 2.01 -0.33 -1.13 115.64 120.05 1gr3 s THR 590 Ca 0.06 -0.68 -0.31 0.00 0.31 0.00 0.00 61.69 61.07 1gr3 s THR 590 Cb -0.13 -2.26 -0.07 0.00 0.01 0.00 0.00 72.50 70.05 1gr3 s THR 590 CO 0.02 0.49 1.27 0.00 -0.69 0.00 0.00 174.62 175.71 1gr3 n GLN 592 N 3.54 1.55 -4.07 0.00 1.13 -1.26 -0.60 117.38 117.66 1gr3 n GLN 592 Ca 0.09 -0.02 -0.32 0.00 -1.94 0.00 0.00 57.00 54.80 1gr3 n GLN 592 Cb 0.44 -1.09 -0.15 0.00 0.11 0.00 0.00 30.24 29.55 1gr3 n GLN 592 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1gr3 s ILE 593 N -2.19 2.18 0.51 5.09 1.01 -1.26 -4.82 121.20 121.72 1gr3 s ILE 593 Ca -0.02 -1.62 -0.22 0.00 0.00 0.00 0.00 60.65 58.79 1gr3 s ILE 593 Cb 0.02 -2.28 -0.07 0.00 0.01 0.00 0.00 42.46 40.14 1gr3 s ILE 593 CO 0.15 -0.02 1.19 -2.65 0.00 0.00 0.00 174.94 173.61 1gr3 n PRO 594 N 4.44 1.51 -1.72 2.79 -0.02 -1.26 -4.88 135.00 135.86 1gr3 n PRO 594 Ca -0.14 0.55 0.00 0.00 -2.02 0.00 0.00 63.50 61.89 1gr3 n PRO 594 Cb 0.42 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.55 1gr3 n PRO 594 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1gr3 n GLY 595 N 0.96 -0.48 3.75 -1.23 0.00 -0.22 -1.68 105.19 106.29 1gr3 n GLY 595 Ca 0.10 -1.66 -0.37 0.00 0.00 0.00 0.00 46.02 44.08 1gr3 n GLY 595 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1gr3 s ILE 596 N -1.74 5.18 0.21 -0.61 -4.36 -0.70 -0.78 121.20 118.41 1gr3 s ILE 596 Ca 0.00 0.81 0.11 0.00 -0.26 0.00 0.00 60.65 61.31 1gr3 s ILE 596 Cb 0.00 -3.74 -0.04 0.00 1.25 0.00 0.00 42.46 39.93 1gr3 s ILE 596 CO 0.00 0.41 -0.17 -0.31 0.24 0.00 0.00 174.94 175.11 1gr3 s TYR 597 N 0.14 2.42 -0.16 1.37 1.51 0.51 -0.57 117.35 122.57 1gr3 s TYR 597 Ca 0.23 -0.30 -0.01 0.00 -1.01 0.00 0.00 57.07 55.98 1gr3 s TYR 597 Cb -0.15 -1.15 -0.01 0.00 -0.11 0.00 0.00 41.96 40.54 1gr3 s TYR 597 CO 0.09 0.56 -0.13 -0.47 -1.11 0.00 0.00 175.55 174.50 1gr3 s TYR 598 N -1.91 2.83 0.06 2.71 5.04 -0.49 -0.23 117.35 125.36 1gr3 s TYR 598 Ca 0.25 -0.92 0.07 0.00 -2.44 0.00 0.00 57.07 54.03 1gr3 s TYR 598 Cb -0.07 -1.92 -0.03 0.00 0.35 0.00 0.00 41.96 40.29 1gr3 s TYR 598 CO 0.13 -0.42 -0.18 -0.06 -1.34 0.00 0.00 175.55 173.69 1gr3 s PHE 599 N 0.81 2.56 -0.03 4.97 0.40 -0.23 -1.73 117.98 124.73 1gr3 s PHE 599 Ca -0.04 -0.25 -0.03 0.00 -0.60 0.00 0.00 56.93 56.01 1gr3 s PHE 599 Cb -0.15 -1.44 0.01 0.00 0.51 0.00 0.00 43.02 41.95 1gr3 s PHE 599 CO 0.00 0.29 0.08 0.45 0.70 0.00 0.00 175.22 176.74 1gr3 s SER 600 N -1.60 -0.08 0.01 1.36 0.15 -0.22 -1.23 113.70 112.10 1gr3 s SER 600 Ca 0.15 0.16 -0.01 0.00 0.70 0.00 0.00 55.95 56.95 1gr3 s SER 600 Cb -0.11 0.16 -0.01 0.00 -1.71 0.00 0.00 66.02 64.35 1gr3 s SER 600 CO 0.06 -0.03 0.00 -0.72 1.20 0.00 0.00 173.24 173.76 1gr3 s TYR 601 N 0.05 0.18 -0.05 3.44 -0.85 -0.52 -0.52 117.35 119.08 1gr3 s TYR 601 Ca -0.00 -0.38 -0.01 0.00 -0.52 0.00 0.00 57.07 56.16 1gr3 s TYR 601 Cb -0.01 -0.14 0.03 0.00 0.38 0.00 0.00 41.96 42.22 1gr3 s TYR 601 CO 0.00 -0.18 0.01 -1.01 -1.52 0.00 0.00 175.55 172.86 1gr3 s HIS 602 N -1.22 0.46 0.14 -3.49 3.76 -0.67 -1.82 115.29 112.44 1gr3 s HIS 602 Ca -0.13 -0.03 0.09 0.00 -0.15 0.00 0.00 55.06 54.83 1gr3 s HIS 602 Cb -0.08 -0.65 -0.04 0.00 1.11 0.00 0.00 32.58 32.92 1gr3 s HIS 602 CO -0.00 -0.25 -0.21 0.14 -0.85 0.00 0.00 174.74 173.57 1gr3 s VAL 603 N 1.81 1.86 0.03 -0.90 -7.23 0.35 -0.79 120.40 115.54 1gr3 s VAL 603 Ca 0.02 -1.76 0.02 0.00 -1.81 0.00 0.00 61.98 58.45 1gr3 s VAL 603 Cb -0.12 -1.76 -0.04 0.00 0.56 0.00 0.00 36.38 35.01 1gr3 s VAL 603 CO -0.04 -0.15 0.02 -1.00 -0.31 0.00 0.00 175.10 173.62 1gr3 s HIS 604 N -1.55 3.09 -0.14 2.82 3.76 -1.24 -0.77 115.29 121.25 1gr3 s HIS 604 Ca 0.12 0.07 -0.00 0.00 -0.15 0.00 0.00 55.06 55.10 1gr3 s HIS 604 Cb -0.08 -1.64 -0.01 0.00 1.11 0.00 0.00 32.58 31.96 1gr3 s HIS 604 CO 0.06 0.48 -0.14 0.08 -0.85 0.00 0.00 174.74 174.38 1gr3 s VAL 605 N -1.20 2.91 -0.27 -0.90 1.01 0.16 -0.71 120.40 121.40 1gr3 s VAL 605 Ca 0.23 -0.70 -0.23 0.00 0.00 0.00 0.00 61.98 61.28 1gr3 s VAL 605 Cb -0.12 -2.22 0.08 0.00 0.00 0.00 0.00 36.38 34.12 1gr3 s VAL 605 CO 0.14 0.52 0.74 -0.75 0.00 0.00 0.00 175.10 175.75 1gr3 s LYS 606 N 0.56 0.78 0.00 2.72 2.20 -0.73 -2.13 119.74 123.14 1gr3 s LYS 606 Ca -0.09 1.03 0.00 0.00 -0.36 0.00 0.00 55.97 56.55 1gr3 s LYS 606 Cb -0.16 0.33 0.00 0.00 -1.51 0.00 0.00 37.83 36.49 1gr3 s LYS 606 CO 0.04 -0.11 0.00 0.41 -0.36 0.00 0.00 175.35 175.33 1gr3 n GLY 607 N 3.10 2.63 3.78 5.54 0.00 -1.26 -4.60 105.19 114.37 1gr3 n GLY 607 Ca -0.16 -0.61 -0.09 0.00 0.00 0.00 0.00 46.02 45.16 1gr3 n GLY 607 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1gr3 s THR 608 N -0.07 0.00 0.91 2.61 -1.32 -1.26 -5.03 115.64 111.48 1gr3 s THR 608 Ca 0.00 -1.06 -0.11 0.00 -1.21 0.00 0.00 61.69 59.31 1gr3 s THR 608 Cb 0.00 -2.78 0.14 0.00 -1.51 0.00 0.00 72.50 68.34 1gr3 s THR 608 CO 0.00 0.00 1.11 -1.00 -2.21 0.00 0.00 174.62 172.52 1gr3 s HIS 609 N -2.52 1.98 -0.08 9.09 0.09 -1.26 -3.95 115.29 118.64 1gr3 s HIS 609 Ca 0.17 1.54 0.01 0.00 -0.00 0.00 0.00 55.06 56.78 1gr3 s HIS 609 Cb -0.05 -3.20 0.02 0.00 -0.00 0.00 0.00 32.58 29.36 1gr3 s HIS 609 CO 0.12 -2.60 -0.10 0.08 -0.00 0.00 0.00 174.74 172.24 1gr3 s VAL 610 N -2.75 1.06 -0.18 -0.90 1.01 -0.32 -1.32 120.40 117.00 1gr3 s VAL 610 Ca 0.65 -0.40 -0.00 0.00 0.00 0.00 0.00 61.98 62.23 1gr3 s VAL 610 Cb -0.21 -1.00 0.04 0.00 0.00 0.00 0.00 36.38 35.22 1gr3 s VAL 610 CO 0.58 0.35 -0.07 0.86 0.00 0.00 0.00 175.10 176.82 1gr3 s TRP 611 N 0.97 1.98 0.06 5.22 -0.00 -0.96 -1.65 118.94 124.56 1gr3 s TRP 611 Ca -0.09 -1.31 0.06 0.00 -0.00 0.00 0.00 56.10 54.77 1gr3 s TRP 611 Cb -0.15 -1.44 -0.03 0.00 -0.00 0.00 0.00 33.47 31.86 1gr3 s TRP 611 CO 0.00 -0.67 -0.18 0.54 -0.00 0.00 0.00 176.95 176.64 1gr3 s VAL 612 N 1.54 1.44 0.06 5.86 0.11 -0.43 -4.13 120.40 124.85 1gr3 s VAL 612 Ca -0.01 -1.22 0.06 0.00 -2.93 0.00 0.00 61.98 57.89 1gr3 s VAL 612 Cb -0.16 -1.29 -0.03 0.00 -1.53 0.00 0.00 36.38 33.37 1gr3 s VAL 612 CO -0.08 0.04 -0.18 -0.83 -3.33 0.00 0.00 175.10 170.73 1gr3 s GLY 613 N -1.38 1.01 -0.28 6.54 0.00 -0.43 -0.90 107.32 111.87 1gr3 s GLY 613 Ca 0.04 -1.03 -0.15 0.00 0.00 0.00 0.00 44.72 43.59 1gr3 s GLY 613 CO 0.02 -1.01 0.37 -2.27 0.00 0.00 0.00 173.10 170.21 1gr3 s LEU 614 N -1.46 4.08 0.01 0.66 2.96 0.30 -1.77 118.68 123.47 1gr3 s LEU 614 Ca 0.04 0.22 0.00 0.00 -0.22 0.00 0.00 54.13 54.17 1gr3 s LEU 614 Cb -0.09 -2.41 -0.04 0.00 0.50 0.00 0.00 46.19 44.15 1gr3 s LEU 614 CO 0.02 -0.20 0.09 -0.31 -1.32 0.00 0.00 176.35 174.63 1gr3 s TYR 615 N 2.06 3.28 -0.17 5.38 1.51 0.10 -0.26 117.35 129.25 1gr3 s TYR 615 Ca 0.14 0.19 -0.01 0.00 -1.01 0.00 0.00 57.07 56.38 1gr3 s TYR 615 Cb -0.16 -1.72 0.05 0.00 -0.11 0.00 0.00 41.96 40.02 1gr3 s TYR 615 CO 0.10 0.55 -0.03 0.21 -1.11 0.00 0.00 175.55 175.27 1gr3 s LYS 616 N -1.89 1.19 -1.51 -0.62 2.20 0.81 -1.95 119.74 117.97 1gr3 s LYS 616 Ca 0.25 -0.50 -0.12 0.00 -0.36 0.00 0.00 55.97 55.23 1gr3 s LYS 616 Cb -0.12 -2.02 0.08 0.00 -1.51 0.00 0.00 37.83 34.25 1gr3 s LYS 616 CO 0.16 -0.50 0.95 0.09 -0.36 0.00 0.00 175.35 175.70 1gr3 n ASN 617 N 4.91 -4.40 0.00 1.43 3.02 0.00 -1.79 115.26 118.44 1gr3 n ASN 617 Ca -0.11 -0.79 0.00 0.00 -0.03 0.00 0.00 54.58 53.66 1gr3 n ASN 617 Cb 0.47 -3.89 0.00 0.00 -0.61 0.00 0.00 39.78 35.75 1gr3 n ASN 617 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1gr3 n GLY 618 N -1.69 1.18 3.32 7.41 0.00 -1.26 -5.04 105.19 109.11 1gr3 n GLY 618 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1gr3 n GLY 618 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1gr3 s THR 619 N -2.87 2.55 0.10 2.61 2.01 -0.74 -5.09 115.64 114.21 1gr3 s THR 619 Ca 0.00 -0.87 -0.31 0.00 0.31 0.00 0.00 61.69 60.82 1gr3 s THR 619 Cb 0.00 -2.00 -0.07 0.00 0.01 0.00 0.00 72.50 70.43 1gr3 s THR 619 CO 0.00 0.56 1.35 -2.84 -0.69 0.00 0.00 174.62 173.00 1gr3 s PRO 620 N 0.03 4.34 -0.01 4.92 0.02 -1.26 -0.14 135.00 142.90 1gr3 s PRO 620 Ca -0.07 2.01 0.11 0.00 0.02 0.00 0.00 61.00 63.06 1gr3 s PRO 620 Cb -0.15 -3.29 -0.15 0.00 0.02 0.00 0.00 34.50 30.93 1gr3 s PRO 620 CO 0.05 -0.41 0.30 1.33 -0.33 0.00 0.00 177.00 177.94 1gr3 n VAL 621 N 3.98 0.00 -3.70 3.83 0.24 0.64 -4.91 118.33 118.42 1gr3 n VAL 621 Ca 0.11 -0.25 -0.13 0.00 -2.04 0.00 0.00 64.34 62.03 1gr3 n VAL 621 Cb 0.43 0.47 -0.09 0.00 -1.47 0.00 0.00 33.84 33.18 1gr3 n VAL 621 CO 0.00 0.00 0.00 -0.32 -2.14 0.00 0.00 176.83 174.37 1gr3 s MET 622 N -2.52 0.58 -0.02 7.34 -2.45 -1.18 -4.99 119.30 116.06 1gr3 s MET 622 Ca -0.02 0.75 0.08 0.00 -1.25 0.00 0.00 55.69 55.25 1gr3 s MET 622 Cb 0.07 0.25 -0.02 0.00 1.25 0.00 0.00 34.83 36.38 1gr3 s MET 622 CO 0.44 -0.08 -0.26 0.71 1.05 0.00 0.00 175.02 176.88 1gr3 s TYR 623 N 0.46 2.34 -0.03 4.11 4.12 -1.26 -0.53 117.35 126.56 1gr3 s TYR 623 Ca -0.02 -0.43 0.05 0.00 0.02 0.00 0.00 57.07 56.69 1gr3 s TYR 623 Cb -0.04 -1.50 -0.01 0.00 -1.52 0.00 0.00 41.96 38.89 1gr3 s TYR 623 CO -0.02 -0.03 -0.17 0.99 0.02 0.00 0.00 175.55 176.34 1gr3 s THR 624 N -0.61 1.37 0.03 -0.71 2.01 -0.08 -5.00 115.64 112.64 1gr3 s THR 624 Ca 0.10 -0.71 0.03 0.00 0.31 0.00 0.00 61.69 61.42 1gr3 s THR 624 Cb -0.10 -1.16 -0.02 0.00 0.01 0.00 0.00 72.50 71.23 1gr3 s THR 624 CO -0.01 0.39 -0.09 -0.47 -0.69 0.00 0.00 174.62 173.75 1gr3 s TYR 625 N -0.17 0.77 -0.24 4.92 5.04 -1.26 -1.32 117.35 125.10 1gr3 s TYR 625 Ca 0.01 -0.39 -0.20 0.00 -2.44 0.00 0.00 57.07 54.06 1gr3 s TYR 625 Cb -0.09 -0.46 0.06 0.00 0.35 0.00 0.00 41.96 41.82 1gr3 s TYR 625 CO 0.01 -0.04 0.62 0.34 -1.34 0.00 0.00 175.55 175.14 1gr3 s ASP 626 N -1.22 -0.70 -0.05 4.32 -1.08 -0.66 -5.02 116.67 112.27 1gr3 s ASP 626 Ca -0.05 1.28 -0.02 0.00 -0.52 0.00 0.00 52.55 53.24 1gr3 s ASP 626 Cb -0.08 1.26 -0.04 0.00 -1.46 0.00 0.00 42.92 42.61 1gr3 s ASP 626 CO 0.01 -0.22 0.07 -1.61 0.52 0.00 0.00 175.17 173.94 1gr3 s GLU 627 N 0.64 3.12 -0.35 4.34 2.02 -1.26 -1.17 118.70 126.04 1gr3 s GLU 627 Ca -0.02 -0.40 -0.22 0.00 0.02 0.00 0.00 54.97 54.35 1gr3 s GLU 627 Cb -0.05 -2.91 0.00 0.00 0.10 0.00 0.00 34.13 31.28 1gr3 s GLU 627 CO -0.04 0.69 0.72 -0.47 0.02 0.00 0.00 175.26 176.18 1gr3 s TYR 628 N -1.09 3.15 -0.24 1.61 5.04 -1.26 -4.94 117.35 119.61 1gr3 s TYR 628 Ca 0.19 0.52 -0.24 0.00 -2.44 0.00 0.00 57.07 55.11 1gr3 s TYR 628 Cb -0.12 -3.25 -0.01 0.00 0.35 0.00 0.00 41.96 38.94 1gr3 s TYR 628 CO 0.09 -0.65 0.80 0.99 -1.34 0.00 0.00 175.55 175.44 1gr3 s THR 629 N 2.90 4.86 -0.35 4.34 2.01 -1.26 -4.85 115.64 123.29 1gr3 s THR 629 Ca 0.28 1.50 -0.41 0.00 0.31 0.00 0.00 61.69 63.37 1gr3 s THR 629 Cb -0.14 -4.09 -0.18 0.00 0.01 0.00 0.00 72.50 68.10 1gr3 s THR 629 CO 0.15 -0.05 1.34 1.17 -0.69 0.00 0.00 174.62 176.54 1gr3 n LYS 630 N 5.94 0.00 -0.77 4.92 4.81 -1.26 -0.84 118.16 130.96 1gr3 n LYS 630 Ca 0.04 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.48 1gr3 n LYS 630 Cb 0.48 -1.36 0.00 0.00 0.02 0.00 0.00 35.03 34.16 1gr3 n LYS 630 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1gr3 n GLY 631 N 3.11 0.82 2.80 3.14 0.00 -1.26 -5.03 105.19 108.76 1gr3 n GLY 631 Ca 0.26 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.06 1gr3 n GLY 631 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1gr3 s TYR 632 N -3.15 0.64 0.55 1.61 1.51 -0.02 -5.13 117.35 113.35 1gr3 s TYR 632 Ca 0.00 -0.15 -0.18 0.00 -1.01 0.00 0.00 57.07 55.73 1gr3 s TYR 632 Cb 0.00 -0.73 -0.06 0.00 -0.11 0.00 0.00 41.96 41.07 1gr3 s TYR 632 CO 0.00 -0.28 1.08 -1.17 -1.11 0.00 0.00 175.55 174.07 1gr3 s LEU 633 N 1.66 3.68 0.22 -1.29 0.20 -1.26 -4.16 118.68 117.73 1gr3 s LEU 633 Ca 0.00 1.98 0.02 0.00 0.69 0.00 0.00 54.13 56.82 1gr3 s LEU 633 Cb -0.13 -4.56 -0.05 0.00 -0.43 0.00 0.00 46.19 41.02 1gr3 s LEU 633 CO -0.04 -1.10 0.03 -1.81 -0.29 0.00 0.00 176.35 173.15 1gr3 s ASP 634 N -2.18 1.34 -0.03 3.68 1.01 -0.90 -4.96 116.67 114.63 1gr3 s ASP 634 Ca 0.68 -1.26 0.02 0.00 0.71 0.00 0.00 52.55 52.70 1gr3 s ASP 634 Cb -0.19 0.11 0.01 0.00 1.01 0.00 0.00 42.92 43.86 1gr3 s ASP 634 CO 0.28 -0.62 -0.07 -1.58 0.21 0.00 0.00 175.17 173.40 1gr3 s GLN 635 N -3.95 0.80 0.01 8.23 -0.44 -1.26 0.40 119.66 123.44 1gr3 s GLN 635 Ca 0.30 -0.22 0.03 0.00 -2.50 0.00 0.00 55.36 52.97 1gr3 s GLN 635 Cb 0.07 -0.77 -0.01 0.00 -1.64 0.00 0.00 33.01 30.66 1gr3 s GLN 635 CO 0.08 0.05 -0.09 0.00 0.50 0.00 0.00 175.29 175.84 1gr3 s ALA 636 N 0.34 0.73 0.18 1.58 0.00 0.05 -5.00 121.76 119.64 1gr3 s ALA 636 Ca -0.05 -0.49 0.03 0.00 0.00 0.00 0.00 51.96 51.45 1gr3 s ALA 636 Cb -0.09 -0.14 -0.05 0.00 0.00 0.00 0.00 23.12 22.85 1gr3 s ALA 636 CO 0.00 0.14 -0.02 -1.12 0.00 0.00 0.00 175.76 174.77 1gr3 s SER 637 N -0.58 1.47 0.17 0.00 0.01 -1.26 -0.49 113.70 113.02 1gr3 s SER 637 Ca 0.01 -1.15 -0.21 0.00 1.31 0.00 0.00 55.95 55.91 1gr3 s SER 637 Cb -0.05 0.07 0.05 0.00 0.21 0.00 0.00 66.02 66.30 1gr3 s SER 637 CO 0.00 -0.51 0.56 -0.83 0.41 0.00 0.00 173.24 172.87 1gr3 s GLY 638 N -3.20 -0.45 0.10 3.44 0.00 -0.76 -5.00 107.32 101.45 1gr3 s GLY 638 Ca 0.23 0.24 -0.25 0.00 0.00 0.00 0.00 44.72 44.94 1gr3 s GLY 638 CO 0.04 -0.00 0.67 -1.35 0.00 0.00 0.00 173.10 172.46 1gr3 s SER 639 N -2.79 -0.53 -0.08 1.64 1.04 -1.26 -1.43 113.70 110.28 1gr3 s SER 639 Ca 0.03 0.07 -0.30 0.00 0.48 0.00 0.00 55.95 56.23 1gr3 s SER 639 Cb -0.01 0.55 0.10 0.00 0.10 0.00 0.00 66.02 66.76 1gr3 s SER 639 CO -0.10 -0.86 0.85 0.00 0.98 0.00 0.00 173.24 174.11 1gr3 s ALA 640 N -3.36 -1.84 -0.16 5.32 0.00 -0.36 -4.99 121.76 116.37 1gr3 s ALA 640 Ca 0.01 1.34 -0.16 0.00 0.00 0.00 0.00 51.96 53.15 1gr3 s ALA 640 Cb -0.01 -0.20 -0.04 0.00 0.00 0.00 0.00 23.12 22.87 1gr3 s ALA 640 CO -0.10 -0.41 0.41 0.42 0.00 0.00 0.00 175.76 176.08 1gr3 s ILE 641 N -1.60 5.21 -0.04 0.00 -1.09 -1.26 -1.07 121.20 121.36 1gr3 s ILE 641 Ca -0.04 0.78 0.02 0.00 -2.23 0.00 0.00 60.65 59.18 1gr3 s ILE 641 Cb -0.00 -3.75 0.01 0.00 -1.58 0.00 0.00 42.46 37.14 1gr3 s ILE 641 CO 0.02 0.30 -0.10 -0.63 -1.23 0.00 0.00 174.94 173.31 1gr3 s ILE 642 N 0.89 0.88 -0.14 2.92 1.01 0.69 -4.97 121.20 122.47 1gr3 s ILE 642 Ca 0.21 -0.37 -0.25 0.00 0.00 0.00 0.00 60.65 60.24 1gr3 s ILE 642 Cb -0.14 -0.80 -0.02 0.00 0.01 0.00 0.00 42.46 41.50 1gr3 s ILE 642 CO 0.08 0.28 0.81 -0.62 0.00 0.00 0.00 174.94 175.49 1gr3 s ASP 643 N 0.46 6.98 0.07 3.58 2.15 -1.26 -0.37 116.67 128.28 1gr3 s ASP 643 Ca -0.08 1.19 0.06 0.00 0.43 0.00 0.00 52.55 54.16 1gr3 s ASP 643 Cb -0.12 -2.45 -0.03 0.00 -0.30 0.00 0.00 42.92 40.02 1gr3 s ASP 643 CO 0.01 -0.33 -0.17 -0.76 -0.17 0.00 0.00 175.17 173.75 1gr3 s LEU 644 N 1.81 2.24 0.35 -1.34 1.43 0.04 -4.98 118.68 118.24 1gr3 s LEU 644 Ca 0.39 -0.58 0.09 0.00 -1.03 0.00 0.00 54.13 53.00 1gr3 s LEU 644 Cb -0.17 -0.74 -0.07 0.00 0.03 0.00 0.00 46.19 45.24 1gr3 s LEU 644 CO 0.14 0.04 -0.07 0.42 0.23 0.00 0.00 176.35 177.11 1gr3 s THR 645 N -1.04 2.24 0.24 5.49 -4.23 -1.26 -1.06 115.64 116.02 1gr3 s THR 645 Ca 0.03 -2.16 -0.30 0.00 -1.18 0.00 0.00 61.69 58.08 1gr3 s THR 645 Cb -0.09 -2.71 -0.14 0.00 1.34 0.00 0.00 72.50 70.90 1gr3 s THR 645 CO 0.03 -0.17 1.21 -0.62 -0.54 0.00 0.00 174.62 174.52 1gr3 n GLU 646 N -0.83 1.59 -0.69 3.99 1.02 -1.26 -1.47 120.64 122.98 1gr3 n GLU 646 Ca -0.05 0.56 0.00 0.00 -0.02 0.00 0.00 57.16 57.66 1gr3 n GLU 646 Cb 0.64 -2.09 0.00 0.00 -0.02 0.00 0.00 31.44 29.97 1gr3 n GLU 646 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1gr3 n ASN 647 N 1.70 0.00 -4.77 1.62 3.02 0.23 -4.98 115.26 112.09 1gr3 n ASN 647 Ca 0.11 0.00 -0.37 0.00 -0.03 0.00 0.00 54.58 54.29 1gr3 n ASN 647 Cb 0.30 -0.25 -0.00 0.00 -0.61 0.00 0.00 39.78 39.22 1gr3 n ASN 647 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 1gr3 s ASP 648 N -3.13 6.06 -0.02 6.41 1.01 -0.54 -4.74 116.67 121.72 1gr3 s ASP 648 Ca 0.00 2.38 0.08 0.00 0.71 0.00 0.00 52.55 55.71 1gr3 s ASP 648 Cb 0.00 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.30 1gr3 s ASP 648 CO 0.00 -1.00 -0.25 -1.10 0.21 0.00 0.00 175.17 173.03 1gr3 s GLN 649 N -2.70 2.12 -0.01 8.23 -0.21 -1.26 -1.06 119.66 124.78 1gr3 s GLN 649 Ca 0.64 -0.91 0.04 0.00 0.02 0.00 0.00 55.36 55.15 1gr3 s GLN 649 Cb -0.30 -2.01 -0.01 0.00 1.00 0.00 0.00 33.01 31.68 1gr3 s GLN 649 CO 0.37 0.53 -0.12 0.08 -2.12 0.00 0.00 175.29 174.02 1gr3 s VAL 650 N -0.54 0.97 0.27 1.09 1.01 -0.29 -0.82 120.40 122.09 1gr3 s VAL 650 Ca 0.08 -0.55 -0.21 0.00 0.00 0.00 0.00 61.98 61.31 1gr3 s VAL 650 Cb -0.10 -0.81 0.04 0.00 0.00 0.00 0.00 36.38 35.50 1gr3 s VAL 650 CO -0.00 0.26 0.80 -1.66 0.00 0.00 0.00 175.10 174.49 1gr3 s TRP 651 N -0.32 -0.10 0.04 5.22 -2.14 -0.82 -0.97 118.94 119.85 1gr3 s TRP 651 Ca 0.04 -0.37 0.04 0.00 2.66 0.00 0.00 56.10 58.48 1gr3 s TRP 651 Cb -0.05 0.72 -0.04 0.00 -3.10 0.00 0.00 33.47 31.01 1gr3 s TRP 651 CO -0.00 -1.21 -0.05 -0.51 -2.66 0.00 0.00 176.95 172.52 1gr3 s LEU 652 N -2.98 3.27 -0.12 -4.66 1.43 -1.26 0.02 118.68 114.37 1gr3 s LEU 652 Ca 0.13 -0.18 -0.25 0.00 -1.03 0.00 0.00 54.13 52.80 1gr3 s LEU 652 Cb -0.05 -1.94 0.06 0.00 0.03 0.00 0.00 46.19 44.29 1gr3 s LEU 652 CO 0.07 0.24 0.62 -1.58 0.23 0.00 0.00 176.35 175.92 1gr3 s GLN 653 N -1.79 0.88 -0.42 1.70 0.74 -0.73 -0.85 119.66 119.20 1gr3 s GLN 653 Ca 0.20 0.46 -0.20 0.00 0.05 0.00 0.00 55.36 55.88 1gr3 s GLN 653 Cb -0.11 0.42 0.02 0.00 1.10 0.00 0.00 33.01 34.44 1gr3 s GLN 653 CO 0.12 -0.21 0.58 -0.51 -0.55 0.00 0.00 175.29 174.71 1gr3 s LEU 654 N -0.58 4.56 0.15 3.68 1.43 -1.26 -1.32 118.68 125.35 1gr3 s LEU 654 Ca -0.07 -0.36 -0.10 0.00 -1.03 0.00 0.00 54.13 52.57 1gr3 s LEU 654 Cb -0.02 -2.63 -0.01 0.00 0.03 0.00 0.00 46.19 43.56 1gr3 s LEU 654 CO 0.06 -0.69 1.50 -0.65 0.23 0.00 0.00 176.35 176.80 1gr3 h PRO 655 N 8.77 0.92 -5.77 1.29 0.11 -1.92 0.41 132.00 135.81 1gr3 h PRO 655 Ca -0.26 -0.47 -0.66 0.00 0.11 0.00 0.00 66.00 64.71 1gr3 h PRO 655 Cb 1.10 0.01 -0.19 0.00 0.11 0.00 0.00 31.00 32.03 1gr3 h PRO 655 CO 0.85 1.13 -0.66 1.21 -0.21 0.00 0.00 178.00 180.31 1gr3 s ASN 656 N -6.83 4.86 0.54 -2.05 3.84 -1.26 -4.46 114.94 109.57 1gr3 s ASN 656 Ca -0.11 -0.02 0.32 0.00 0.21 0.00 0.00 52.86 53.27 1gr3 s ASN 656 Cb 0.11 -1.48 1.29 0.00 -0.55 0.00 0.00 41.25 40.62 1gr3 s ASN 656 CO 0.88 0.29 1.96 0.00 -2.79 0.00 0.00 177.10 177.44 1gr3 h ALA 657 N 5.78 1.01 0.00 1.71 0.00 -1.98 -3.08 119.26 122.70 1gr3 h ALA 657 Ca -0.42 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.31 1gr3 h ALA 657 Cb 1.18 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1gr3 h ALA 657 CO 0.57 0.03 -0.72 1.49 0.00 0.00 0.00 179.25 180.62 1gr3 h GLU 658 N 0.00 0.00 -2.31 0.00 4.57 -1.96 -3.35 114.58 111.52 1gr3 h GLU 658 Ca -0.00 0.00 -0.64 0.00 -1.18 0.00 0.00 59.36 57.54 1gr3 h GLU 658 Cb 0.55 0.00 -0.39 0.00 -0.16 0.00 0.00 28.75 28.75 1gr3 h GLU 658 CO 0.00 0.72 -0.33 0.43 -1.18 0.00 0.00 179.01 178.66 1gr3 n SER 659 N -3.34 4.51 -0.49 1.04 7.64 -1.16 -4.60 113.62 117.22 1gr3 n SER 659 Ca 0.01 -3.52 0.07 0.00 1.01 0.00 0.00 58.87 56.44 1gr3 n SER 659 Cb 0.80 -0.75 0.19 0.00 -1.01 0.00 0.00 64.21 63.44 1gr3 n SER 659 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1gr3 n ASN 660 N 0.58 2.45 -1.76 6.43 6.94 -0.98 -2.27 115.26 126.64 1gr3 n ASN 660 Ca 0.31 -3.39 -0.02 0.00 -0.02 0.00 0.00 54.58 51.46 1gr3 n ASN 660 Cb 0.39 -0.50 -0.03 0.00 -2.36 0.00 0.00 39.78 37.27 1gr3 n ASN 660 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1gr3 n GLY 661 N -1.16 2.09 3.59 4.83 0.00 -0.43 -4.75 105.19 109.36 1gr3 n GLY 661 Ca 0.20 -0.22 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 1gr3 n GLY 661 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1gr3 s LEU 662 N 0.00 3.56 0.00 0.99 0.20 -1.26 -1.77 118.68 120.39 1gr3 s LEU 662 Ca 0.12 0.59 -0.03 0.00 0.69 0.00 0.00 54.13 55.51 1gr3 s LEU 662 Cb 0.06 -3.44 -0.04 0.00 -0.43 0.00 0.00 46.19 42.34 1gr3 s LEU 662 CO 0.00 -1.44 0.19 -0.47 -0.29 0.00 0.00 176.35 174.34 1gr3 s TYR 663 N 5.28 3.55 -0.04 5.38 5.04 0.12 -0.18 117.35 136.48 1gr3 s TYR 663 Ca 0.55 0.36 -0.29 0.00 -2.44 0.00 0.00 57.07 55.25 1gr3 s TYR 663 Cb -0.11 -1.83 0.10 0.00 0.35 0.00 0.00 41.96 40.47 1gr3 s TYR 663 CO 0.31 0.64 0.83 0.45 -1.34 0.00 0.00 175.55 176.43 1gr3 s SER 664 N -2.00 -0.47 0.19 4.32 0.15 -1.26 -3.73 113.70 110.90 1gr3 s SER 664 Ca 0.28 0.33 -0.11 0.00 0.70 0.00 0.00 55.95 57.15 1gr3 s SER 664 Cb -0.13 0.43 0.04 0.00 -1.71 0.00 0.00 66.02 64.65 1gr3 s SER 664 CO 0.20 -0.58 0.54 -1.54 1.20 0.00 0.00 173.24 173.06 1gr3 n SER 665 N 0.37 -1.28 0.29 5.45 3.41 -0.01 -2.71 113.62 119.13 1gr3 n SER 665 Ca -0.13 -1.82 0.15 0.00 -0.26 0.00 0.00 58.87 56.81 1gr3 n SER 665 Cb 0.60 2.12 0.85 0.00 -0.26 0.00 0.00 64.21 67.52 1gr3 n SER 665 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 1gr3 h GLU 666 N 0.00 0.00 -0.00 4.33 4.81 -1.88 -3.09 114.58 118.74 1gr3 h GLU 666 Ca -0.19 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.04 1gr3 h GLU 666 Cb 0.75 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.13 1gr3 h GLU 666 CO 0.25 0.06 -0.07 0.66 -0.73 0.00 0.00 179.01 179.18 1gr3 n TYR 667 N -3.54 0.00 -3.80 0.92 4.02 -1.26 -4.87 117.16 108.64 1gr3 n TYR 667 Ca -0.02 0.00 -0.30 0.00 -0.01 0.00 0.00 57.90 57.57 1gr3 n TYR 667 Cb 0.18 0.00 -0.15 0.00 -0.02 0.00 0.00 39.34 39.35 1gr3 n TYR 667 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 176.86 175.93 1gr3 s VAL 668 N -0.73 1.17 -0.53 -0.72 1.01 -1.17 -5.11 120.40 114.33 1gr3 s VAL 668 Ca 0.04 -1.58 -0.21 0.00 0.00 0.00 0.00 61.98 60.23 1gr3 s VAL 668 Cb 0.03 -1.87 0.05 0.00 0.00 0.00 0.00 36.38 34.60 1gr3 s VAL 668 CO 0.09 -0.64 0.75 -1.00 0.00 0.00 0.00 175.10 174.30 1gr3 s HIS 669 N 1.47 2.95 -0.03 5.22 3.76 -1.26 -0.83 115.29 126.56 1gr3 s HIS 669 Ca 0.10 -0.36 -0.24 0.00 -0.15 0.00 0.00 55.06 54.40 1gr3 s HIS 669 Cb -0.18 -3.76 -0.04 0.00 1.11 0.00 0.00 32.58 29.72 1gr3 s HIS 669 CO -0.21 -1.17 0.73 -1.12 -0.85 0.00 0.00 174.74 172.12 1gr3 s SER 670 N 2.79 7.07 0.31 1.40 0.01 -1.26 -4.88 113.70 119.13 1gr3 s SER 670 Ca 0.21 1.28 0.03 0.00 1.31 0.00 0.00 55.95 58.78 1gr3 s SER 670 Cb -0.17 -2.43 -0.04 0.00 0.21 0.00 0.00 66.02 63.58 1gr3 s SER 670 CO 0.14 -0.09 0.13 -0.94 0.41 0.00 0.00 173.24 172.89 1gr3 s SER 671 N 0.60 1.69 -0.08 2.44 1.04 0.03 -1.99 113.70 117.42 1gr3 s SER 671 Ca 0.39 -1.51 -0.04 0.00 0.48 0.00 0.00 55.95 55.26 1gr3 s SER 671 Cb -0.19 0.31 0.04 0.00 0.10 0.00 0.00 66.02 66.28 1gr3 s SER 671 CO 0.20 -0.83 0.19 0.12 0.98 0.00 0.00 173.24 173.90 1gr3 s PHE 672 N -3.56 -0.24 0.09 5.02 5.36 -0.36 -1.66 117.98 122.63 1gr3 s PHE 672 Ca 0.35 0.63 0.01 0.00 -0.96 0.00 0.00 56.93 56.96 1gr3 s PHE 672 Cb 0.06 -0.05 -0.04 0.00 -0.34 0.00 0.00 43.02 42.65 1gr3 s PHE 672 CO 0.16 -0.21 -0.06 -1.12 -1.46 0.00 0.00 175.22 172.53 1gr3 s SER 673 N 1.37 1.07 -0.14 6.13 0.01 0.32 -0.61 113.70 121.85 1gr3 s SER 673 Ca -0.08 -1.01 -0.30 0.00 1.31 0.00 0.00 55.95 55.87 1gr3 s SER 673 Cb -0.11 0.11 0.12 0.00 0.21 0.00 0.00 66.02 66.34 1gr3 s SER 673 CO -0.07 -0.48 0.96 -0.83 0.41 0.00 0.00 173.24 173.23 1gr3 s GLY 674 N -3.03 -0.31 -0.01 3.44 0.00 -0.52 -1.05 107.32 105.84 1gr3 s GLY 674 Ca 0.11 1.87 -0.29 0.00 0.00 0.00 0.00 44.72 46.41 1gr3 s GLY 674 CO -0.05 0.96 0.67 -0.11 0.00 0.00 0.00 173.10 174.57 1gr3 s PHE 675 N -1.30 -0.63 0.02 1.90 -0.12 -0.71 -0.88 117.98 116.26 1gr3 s PHE 675 Ca -0.02 0.95 -0.30 0.00 -0.05 0.00 0.00 56.93 57.51 1gr3 s PHE 675 Cb -0.00 0.44 -0.06 0.00 -0.63 0.00 0.00 43.02 42.77 1gr3 s PHE 675 CO 0.01 -0.66 1.43 -1.17 -0.05 0.00 0.00 175.22 174.79 1gr3 s LEU 676 N -1.52 4.33 -0.19 -1.99 2.96 0.15 -1.39 118.68 121.02 1gr3 s LEU 676 Ca -0.08 2.17 -0.11 0.00 -0.22 0.00 0.00 54.13 55.88 1gr3 s LEU 676 Cb -0.00 -3.56 -0.21 0.00 0.50 0.00 0.00 46.19 42.92 1gr3 s LEU 676 CO 0.05 -0.73 0.13 0.52 -1.32 0.00 0.00 176.35 175.00 1gr3 n VAL 677 N 4.62 1.63 -3.66 1.68 0.31 0.26 -4.88 118.33 118.30 1gr3 n VAL 677 Ca 0.13 -0.40 -0.07 0.00 -0.01 0.00 0.00 64.34 63.99 1gr3 n VAL 677 Cb 0.43 -1.81 -0.08 0.00 -0.91 0.00 0.00 33.84 31.47 1gr3 n VAL 677 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1gr3 s ALA 678 N -2.48 -1.41 0.26 3.52 0.00 -1.11 -5.01 121.76 115.53 1gr3 s ALA 678 Ca -0.29 1.79 -0.30 0.00 0.00 0.00 0.00 51.96 53.17 1gr3 s ALA 678 Cb 0.08 -1.38 -0.10 0.00 0.00 0.00 0.00 23.12 21.73 1gr3 s ALA 678 CO 0.65 -0.68 1.35 -2.14 0.00 0.00 0.00 175.76 174.93 1gr3 s PRO 679 N 2.39 4.34 0.00 0.00 0.02 -1.26 -1.72 135.00 138.78 1gr3 s PRO 679 Ca -0.05 2.19 0.00 0.00 0.02 0.00 0.00 61.00 63.16 1gr3 s PRO 679 Cb -0.11 -3.12 0.00 0.00 0.02 0.00 0.00 34.50 31.29 1gr3 s PRO 679 CO -0.15 -0.27 0.00 -1.33 -0.33 0.00 0.00 177.00 174.92