#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n3k h ALA 2 N 0.00 0.78 -0.14 -5.12 0.00 -1.98 0.61 119.26 113.41 1n3k h ALA 2 Ca 0.00 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 1n3k h ALA 2 Cb 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1n3k h ALA 2 CO 0.00 0.66 0.04 0.93 0.00 0.00 0.00 179.25 180.88 1n3k h GLU 3 N 0.78 0.22 -0.80 0.00 5.08 -1.98 -0.25 114.58 117.64 1n3k h GLU 3 Ca 0.11 -0.05 -0.02 0.00 -1.00 0.00 0.00 59.36 58.40 1n3k h GLU 3 Cb 0.76 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.94 1n3k h GLU 3 CO 0.06 0.35 0.42 -0.92 -1.00 0.00 0.00 179.01 177.92 1n3k h TYR 4 N 0.05 1.11 -0.49 4.33 3.20 -1.81 0.86 116.97 124.22 1n3k h TYR 4 Ca 0.05 -0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.89 1n3k h TYR 4 Cb 0.22 -0.35 -0.03 0.00 1.54 0.00 0.00 36.73 38.11 1n3k h TYR 4 CO -0.00 0.79 0.31 0.78 -1.64 0.00 0.00 178.16 178.40 1n3k h GLY 5 N 1.11 0.70 1.40 1.82 0.00 0.55 -1.40 103.07 107.25 1n3k h GLY 5 Ca 0.28 -0.24 -0.14 0.00 0.00 0.00 0.00 47.33 47.23 1n3k h GLY 5 CO -0.04 0.22 -0.39 -0.84 0.00 0.00 0.00 176.54 175.48 1n3k h THR 6 N 0.62 1.29 0.06 4.70 2.02 -0.59 -1.94 112.91 119.08 1n3k h THR 6 Ca 0.19 -1.56 0.03 0.00 0.77 0.00 0.00 66.41 65.84 1n3k h THR 6 Cb -0.02 1.50 -0.05 0.00 -1.74 0.00 0.00 68.15 67.84 1n3k h THR 6 CO -0.07 0.50 -0.40 0.25 0.37 0.00 0.00 175.52 176.17 1n3k h LEU 7 N 0.54 -1.21 -1.05 2.58 5.85 0.15 1.20 115.31 123.38 1n3k h LEU 7 Ca 0.05 0.14 0.04 0.00 0.84 0.00 0.00 57.88 58.94 1n3k h LEU 7 Cb 0.92 0.46 -0.06 0.00 0.37 0.00 0.00 40.66 42.36 1n3k h LEU 7 CO 0.08 -0.46 0.64 -0.07 -0.34 0.00 0.00 178.44 178.29 1n3k h LEU 8 N -0.60 1.07 -0.76 2.25 4.07 -1.26 -1.14 115.31 118.94 1n3k h LEU 8 Ca 0.04 -0.01 -0.06 0.00 0.08 0.00 0.00 57.88 57.92 1n3k h LEU 8 Cb 0.65 -0.25 -0.03 0.00 1.08 0.00 0.00 40.66 42.12 1n3k h LEU 8 CO -0.27 0.73 0.21 -0.61 -1.08 0.00 0.00 178.44 177.42 1n3k h GLN 9 N 1.24 1.14 0.03 1.13 4.15 -0.36 0.20 115.11 122.64 1n3k h GLN 9 Ca 0.39 -0.26 -0.00 0.00 0.77 0.00 0.00 58.65 59.55 1n3k h GLN 9 Cb -0.00 -0.16 0.00 0.00 0.21 0.00 0.00 27.48 27.53 1n3k h GLN 9 CO -0.12 0.99 -0.01 -0.44 -1.93 0.00 0.00 178.83 177.31 1n3k h ASP 10 N 1.09 -0.03 0.08 -0.69 3.32 0.26 0.98 116.42 121.43 1n3k h ASP 10 Ca 0.23 -0.10 -0.08 0.00 0.02 0.00 0.00 57.03 57.10 1n3k h ASP 10 Cb 0.33 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.88 1n3k h ASP 10 CO -0.00 0.08 -0.27 0.17 -1.72 0.00 0.00 179.24 177.50 1n3k h LEU 11 N -0.14 0.30 -1.13 1.55 8.10 -1.24 -0.68 115.31 122.08 1n3k h LEU 11 Ca -0.00 -0.10 -0.02 0.00 0.11 0.00 0.00 57.88 57.87 1n3k h LEU 11 Cb 0.13 -0.08 -0.03 0.00 -0.44 0.00 0.00 40.66 40.23 1n3k h LEU 11 CO 0.01 0.57 0.32 0.74 -4.11 0.00 0.00 178.44 175.97 1n3k h THR 12 N 0.27 1.21 -0.12 0.15 2.02 0.02 1.22 112.91 117.69 1n3k h THR 12 Ca 0.04 -0.59 -0.04 0.00 0.77 0.00 0.00 66.41 66.59 1n3k h THR 12 Cb 0.62 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 1n3k h THR 12 CO 0.04 0.25 -0.10 0.78 0.37 0.00 0.00 175.52 176.86 1n3k h ASN 13 N 0.92 0.17 -0.06 4.18 2.35 0.24 -0.34 115.58 123.05 1n3k h ASN 13 Ca 0.23 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.95 1n3k h ASN 13 Cb 0.09 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.42 1n3k h ASN 13 CO -0.03 0.29 0.00 0.59 -1.65 0.00 0.00 177.43 176.63 1n3k n ASN 14 N -4.33 2.37 -4.54 5.81 3.02 0.39 -4.86 115.26 113.12 1n3k n ASN 14 Ca -0.01 -1.79 -0.42 0.00 -0.03 0.00 0.00 54.58 52.33 1n3k n ASN 14 Cb 0.23 -0.02 -0.07 0.00 -0.61 0.00 0.00 39.78 39.31 1n3k n ASN 14 CO 0.00 0.00 0.00 -0.51 -2.62 0.00 0.00 177.26 174.13 1n3k s ILE 15 N -1.95 4.85 0.52 2.41 -1.16 0.39 -4.98 121.20 121.29 1n3k s ILE 15 Ca 0.33 0.33 -0.08 0.00 -0.51 0.00 0.00 60.65 60.72 1n3k s ILE 15 Cb 0.20 -4.15 -0.04 0.00 0.61 0.00 0.00 42.46 39.08 1n3k s ILE 15 CO 0.31 -0.48 0.87 0.42 -2.81 0.00 0.00 174.94 173.26 1n3k s THR 16 N 2.79 4.82 0.34 4.00 -4.23 -1.26 -4.77 115.64 117.33 1n3k s THR 16 Ca 0.24 0.49 0.02 0.00 -1.18 0.00 0.00 61.69 61.25 1n3k s THR 16 Cb -0.14 -3.85 0.25 0.00 1.34 0.00 0.00 72.50 70.10 1n3k s THR 16 CO 0.17 -0.93 1.99 0.25 -0.54 0.00 0.00 174.62 175.57 1n3k h LEU 17 N 0.12 0.74 -0.20 4.79 7.12 -1.97 0.30 115.31 126.21 1n3k h LEU 17 Ca -0.46 -0.03 -0.07 0.00 0.13 0.00 0.00 57.88 57.45 1n3k h LEU 17 Cb 1.20 -0.19 -0.00 0.00 -0.53 0.00 0.00 40.66 41.14 1n3k h LEU 17 CO 0.62 0.55 -0.16 -0.33 -0.13 0.00 0.00 178.44 178.99 1n3k h GLU 18 N 0.86 0.47 -0.88 1.25 5.08 -1.94 -2.75 114.58 116.67 1n3k h GLU 18 Ca 0.23 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1n3k h GLU 18 Cb -0.07 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.14 1n3k h GLU 18 CO -0.05 0.79 0.55 -0.44 -1.00 0.00 0.00 179.01 178.87 1n3k h ASP 19 N 0.15 1.04 -0.52 1.42 3.32 -1.71 -2.61 116.42 117.51 1n3k h ASP 19 Ca 0.04 -0.05 0.02 0.00 0.02 0.00 0.00 57.03 57.06 1n3k h ASP 19 Cb 0.69 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.94 1n3k h ASP 19 CO 0.04 0.78 0.31 0.25 -1.72 0.00 0.00 179.24 178.90 1n3k h LEU 20 N 1.20 0.50 -1.99 1.55 5.85 -0.36 -1.12 115.31 120.94 1n3k h LEU 20 Ca 0.32 0.00 0.02 0.00 0.84 0.00 0.00 57.88 59.06 1n3k h LEU 20 Cb -0.08 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 40.84 1n3k h LEU 20 CO -0.06 0.36 0.05 -0.33 -0.34 0.00 0.00 178.44 178.12 1n3k h GLU 21 N 0.62 0.01 -0.35 1.25 5.08 -1.16 1.08 114.58 121.10 1n3k h GLU 21 Ca 0.21 -0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.43 1n3k h GLU 21 Cb 0.02 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1n3k h GLU 21 CO -0.09 0.01 -0.32 0.37 -1.00 0.00 0.00 179.01 177.97 1n3k h GLN 22 N 0.01 0.84 -0.16 2.33 4.15 -1.00 0.84 115.11 122.13 1n3k h GLN 22 Ca 0.03 -0.43 -0.01 0.00 0.77 0.00 0.00 58.65 59.01 1n3k h GLN 22 Cb 0.13 0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.82 1n3k h GLN 22 CO -0.00 1.07 0.06 -0.07 -1.93 0.00 0.00 178.83 177.97 1n3k h LEU 23 N 0.64 0.23 -1.09 -2.39 3.38 0.06 -0.74 115.31 115.40 1n3k h LEU 23 Ca 0.06 -0.17 0.08 0.00 0.09 0.00 0.00 57.88 57.94 1n3k h LEU 23 Cb 0.91 -0.06 -0.07 0.00 0.09 0.00 0.00 40.66 41.53 1n3k h LEU 23 CO 0.08 0.34 0.61 0.11 0.09 0.00 0.00 178.44 179.67 1n3k h LYS 24 N 0.10 1.02 -0.79 1.13 1.57 0.14 1.03 116.57 120.77 1n3k h LYS 24 Ca 0.05 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.73 1n3k h LYS 24 Cb 0.18 -0.23 -0.04 0.00 0.08 0.00 0.00 32.23 32.23 1n3k h LYS 24 CO -0.00 0.68 0.34 0.77 -0.57 0.00 0.00 179.45 180.66 1n3k h SER 25 N 1.05 1.07 0.30 0.86 0.02 0.12 0.22 113.55 117.21 1n3k h SER 25 Ca 0.42 -0.16 -0.16 0.00 -0.84 0.00 0.00 61.79 61.05 1n3k h SER 25 Cb 0.26 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 1n3k h SER 25 CO -0.18 0.94 -0.64 0.00 -1.14 0.00 0.00 176.83 175.81 1n3k h ALA 26 N 1.18 0.75 -0.00 3.77 0.00 0.48 -2.83 119.26 122.60 1n3k h ALA 26 Ca 0.27 -0.57 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1n3k h ALA 26 Cb 0.18 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1n3k h ALA 26 CO -0.03 0.74 -0.01 0.00 0.00 0.00 0.00 179.25 179.96 1n3k h LYS 28 N 0.43 0.25 0.07 0.00 1.79 -0.33 1.49 116.57 120.26 1n3k h LYS 28 Ca 0.00 -0.01 -0.27 0.00 -2.18 0.00 0.00 60.65 58.19 1n3k h LYS 28 Cb 0.14 -0.06 0.02 0.00 -1.58 0.00 0.00 32.23 30.75 1n3k h LYS 28 CO 0.00 0.16 -1.13 0.93 -1.08 0.00 0.00 179.45 178.33 1n3k h GLU 29 N 0.25 0.52 0.04 3.15 5.08 -1.82 -3.39 114.58 118.41 1n3k h GLU 29 Ca 0.45 -0.65 -0.33 0.00 -1.00 0.00 0.00 59.36 57.83 1n3k h GLU 29 Cb 1.36 0.21 -0.04 0.00 0.50 0.00 0.00 28.75 30.78 1n3k h GLU 29 CO -0.12 1.27 -1.83 -0.25 -1.00 0.00 0.00 179.01 177.08 1n3k n ASP 30 N -3.75 1.97 -4.66 1.42 8.00 0.30 -4.93 116.55 114.90 1n3k n ASP 30 Ca -0.10 0.29 -0.35 0.00 0.71 0.00 0.00 54.79 55.33 1n3k n ASP 30 Cb 0.93 -0.85 -0.09 0.00 -0.02 0.00 0.00 41.12 41.09 1n3k n ASP 30 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1n3k s ILE 31 N -2.46 4.79 0.37 0.53 -1.16 0.48 -5.08 121.20 118.67 1n3k s ILE 31 Ca -0.29 -0.04 -0.28 0.00 -0.51 0.00 0.00 60.65 59.53 1n3k s ILE 31 Cb 0.08 -3.14 -0.11 0.00 0.61 0.00 0.00 42.46 39.90 1n3k s ILE 31 CO 0.63 0.49 1.50 -2.65 -2.81 0.00 0.00 174.94 172.09 1n3k n PRO 32 N 3.24 2.67 0.13 3.50 -0.02 -1.26 -4.19 135.00 139.07 1n3k n PRO 32 Ca -0.17 0.94 0.05 0.00 -2.02 0.00 0.00 63.50 62.29 1n3k n PRO 32 Cb 0.53 -2.67 0.48 0.00 -0.02 0.00 0.00 33.50 31.82 1n3k n PRO 32 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1n3k h SER 33 N 3.13 0.22 -0.10 2.55 0.87 -1.92 -0.19 113.55 118.12 1n3k h SER 33 Ca -0.50 -0.02 0.01 0.00 -1.23 0.00 0.00 61.79 60.05 1n3k h SER 33 Cb 1.24 -0.06 -0.00 0.00 -0.44 0.00 0.00 62.40 63.14 1n3k h SER 33 CO 0.66 0.24 0.07 -0.08 -0.53 0.00 0.00 176.83 177.18 1n3k h GLU 34 N 0.24 0.08 0.00 2.24 4.81 -2.01 -1.18 114.58 118.76 1n3k h GLU 34 Ca 0.06 -0.00 -0.14 0.00 -0.13 0.00 0.00 59.36 59.14 1n3k h GLU 34 Cb 0.13 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.46 1n3k h GLU 34 CO -0.00 0.05 -1.58 1.63 -0.73 0.00 0.00 179.01 178.38 1n3k n LYS 35 N -4.52 0.63 -0.11 1.92 4.76 -0.49 -4.08 118.16 116.27 1n3k n LYS 35 Ca -0.01 0.11 0.03 0.00 -2.87 0.00 0.00 58.31 55.57 1n3k n LYS 35 Cb 0.12 -1.72 0.35 0.00 -1.84 0.00 0.00 35.03 31.94 1n3k n LYS 35 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1n3k h SER 36 N 0.00 0.64 -0.78 4.39 0.87 0.15 -2.18 113.55 116.63 1n3k h SER 36 Ca -0.17 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.38 1n3k h SER 36 Cb 1.50 -0.15 -0.04 0.00 -0.44 0.00 0.00 62.40 63.26 1n3k h SER 36 CO 0.03 0.45 0.49 -0.33 -0.53 0.00 0.00 176.83 176.94 1n3k h GLU 37 N 0.75 1.06 -0.01 2.24 5.08 -1.59 -1.39 114.58 120.72 1n3k h GLU 37 Ca 0.22 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 1n3k h GLU 37 Cb -0.02 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.00 1n3k h GLU 37 CO -0.05 0.73 -0.09 -0.85 -1.00 0.00 0.00 179.01 177.75 1n3k n GLU 38 N -4.39 1.06 -2.77 2.33 0.28 -0.85 -4.55 120.64 111.75 1n3k n GLU 38 Ca 0.08 -0.47 -0.44 0.00 -0.16 0.00 0.00 57.16 56.18 1n3k n GLU 38 Cb 0.05 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.43 1n3k n GLU 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 1n3k n ILE 39 N -0.56 4.14 0.41 3.84 5.41 -0.52 -4.62 119.36 127.45 1n3k n ILE 39 Ca 0.17 -4.46 0.11 0.00 1.00 0.00 0.00 62.75 59.56 1n3k n ILE 39 Cb 0.29 -2.42 0.18 0.00 -0.71 0.00 0.00 39.64 36.97 1n3k n ILE 39 CO 0.00 0.00 0.00 1.07 0.00 0.00 0.00 176.55 177.62 1n3k n THR 40 N 5.19 0.40 -3.71 1.39 5.66 -1.26 -4.77 114.28 117.19 1n3k n THR 40 Ca 0.42 -0.70 -0.14 0.00 -3.05 0.00 0.00 64.05 60.57 1n3k n THR 40 Cb 0.43 1.07 -0.08 0.00 -1.55 0.00 0.00 70.33 70.21 1n3k n THR 40 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1n3k s THR 41 N -1.50 0.05 0.44 1.09 -1.32 -1.26 -4.62 115.64 108.51 1n3k s THR 41 Ca 0.34 -0.40 0.12 0.00 -1.21 0.00 0.00 61.69 60.53 1n3k s THR 41 Cb 0.21 -0.73 0.22 0.00 -1.51 0.00 0.00 72.50 70.69 1n3k s THR 41 CO 0.29 -0.22 2.04 1.23 -2.21 0.00 0.00 174.62 175.75 1n3k h GLY 42 N 3.61 0.22 1.00 6.08 0.00 -1.86 0.22 103.07 112.35 1n3k h GLY 42 Ca -0.29 -0.10 -0.06 0.00 0.00 0.00 0.00 47.33 46.87 1n3k h GLY 42 CO 0.40 0.10 0.07 1.76 0.00 0.00 0.00 176.54 178.88 1n3k h SER 43 N 0.21 0.84 -0.22 0.19 0.02 -1.91 0.88 113.55 113.55 1n3k h SER 43 Ca 0.05 -0.27 -0.06 0.00 -0.84 0.00 0.00 61.79 60.67 1n3k h SER 43 Cb 0.13 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.43 1n3k h SER 43 CO 0.00 0.89 -0.05 0.00 -1.14 0.00 0.00 176.83 176.54 1n3k h ALA 44 N 0.97 1.28 0.05 3.77 0.00 -1.29 0.45 119.26 124.49 1n3k h ALA 44 Ca 0.16 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1n3k h ALA 44 Cb 0.42 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1n3k h ALA 44 CO 0.01 0.48 -0.02 2.35 0.00 0.00 0.00 179.25 182.07 1n3k h TRP 45 N 0.53 -0.06 -0.92 0.00 7.01 -0.25 -1.81 115.95 120.45 1n3k h TRP 45 Ca 0.11 -0.00 0.07 0.00 2.11 0.00 0.00 58.89 61.17 1n3k h TRP 45 Cb 0.41 0.02 -0.06 0.00 -2.10 0.00 0.00 29.16 27.43 1n3k h TRP 45 CO 0.01 0.41 0.60 0.74 -2.79 0.00 0.00 178.44 177.42 1n3k h PHE 46 N -0.97 1.07 -0.63 2.65 0.04 0.79 1.28 116.94 121.16 1n3k h PHE 46 Ca -0.01 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.75 1n3k h PHE 46 Cb 0.50 -0.35 -0.03 0.00 2.20 0.00 0.00 35.95 38.27 1n3k h PHE 46 CO 0.12 0.55 0.22 0.77 -0.60 0.00 0.00 178.31 179.38 1n3k h SER 47 N 1.04 0.90 0.07 2.17 0.02 -0.18 1.64 113.55 119.22 1n3k h SER 47 Ca 0.40 -0.19 -0.00 0.00 -0.84 0.00 0.00 61.79 61.16 1n3k h SER 47 Cb 0.21 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 62.52 1n3k h SER 47 CO -0.16 0.85 -0.03 0.15 -1.14 0.00 0.00 176.83 176.50 1n3k h PHE 48 N 0.90 -0.09 -0.56 3.45 3.57 -0.18 0.64 116.94 124.67 1n3k h PHE 48 Ca 0.21 -0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.81 1n3k h PHE 48 Cb 0.25 0.03 -0.08 0.00 2.79 0.00 0.00 35.95 38.94 1n3k h PHE 48 CO 0.02 0.21 0.10 -0.07 -2.23 0.00 0.00 178.31 176.34 1n3k h LEU 49 N -0.38 -0.03 -0.52 0.59 4.07 0.19 0.25 115.31 119.49 1n3k h LEU 49 Ca -0.01 0.11 -0.05 0.00 0.08 0.00 0.00 57.88 58.01 1n3k h LEU 49 Cb 0.33 0.15 -0.02 0.00 1.08 0.00 0.00 40.66 42.21 1n3k h LEU 49 CO 0.02 0.00 0.12 -0.33 -1.08 0.00 0.00 178.44 177.17 1n3k h GLU 50 N 0.23 0.83 -0.13 1.13 5.08 0.26 -1.85 114.58 120.13 1n3k h GLU 50 Ca 0.29 -0.20 0.04 0.00 -1.00 0.00 0.00 59.36 58.49 1n3k h GLU 50 Cb 0.42 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 1n3k h GLU 50 CO -0.39 0.80 0.12 0.77 -1.00 0.00 0.00 179.01 179.31 1n3k h SER 51 N 0.72 0.00 -4.81 1.42 0.02 0.23 -3.42 113.55 107.70 1n3k h SER 51 Ca 0.16 0.00 -0.30 0.00 -0.84 0.00 0.00 61.79 60.81 1n3k h SER 51 Cb 0.34 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.86 1n3k h SER 51 CO 0.00 0.00 -0.14 1.41 -1.14 0.00 0.00 176.83 176.97 1n3k n HIS 52 N -4.16 -1.16 -0.71 3.45 8.25 0.68 -5.01 115.22 116.55 1n3k n HIS 52 Ca 0.00 -1.23 -0.18 0.00 -0.26 0.00 0.00 57.72 56.05 1n3k n HIS 52 Cb 0.23 -0.24 0.08 0.00 1.12 0.00 0.00 29.99 31.18 1n3k n HIS 52 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1n3k n ASN 53 N -1.98 5.24 -0.01 0.41 3.02 -1.25 -4.15 115.26 116.54 1n3k n ASN 53 Ca -0.00 -3.14 0.11 0.00 -0.03 0.00 0.00 54.58 51.52 1n3k n ASN 53 Cb 0.33 -0.88 -0.15 0.00 -0.61 0.00 0.00 39.78 38.47 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1n3k n LYS 54 N -0.24 0.36 -3.22 3.52 4.76 -1.13 -4.90 118.16 117.32 1n3k n LYS 54 Ca 0.38 -0.11 -0.01 0.00 -2.87 0.00 0.00 58.31 55.70 1n3k n LYS 54 Cb 0.90 -1.51 -0.03 0.00 -1.84 0.00 0.00 35.03 32.54 1n3k n LYS 54 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 1n3k s LEU 55 N -3.84 -1.16 0.00 -0.35 0.20 -1.12 -4.74 118.68 107.66 1n3k s LEU 55 Ca -0.01 0.49 -0.01 0.00 0.69 0.00 0.00 54.13 55.29 1n3k s LEU 55 Cb 0.15 1.77 0.02 0.00 -0.43 0.00 0.00 46.19 47.70 1n3k s LEU 55 CO 0.89 -0.28 0.12 0.47 -0.29 0.00 0.00 176.35 177.26 1n3k n ASP 56 N 5.40 0.04 0.20 3.68 8.00 -1.21 -4.09 116.55 128.57 1n3k n ASP 56 Ca -0.01 -1.06 0.13 0.00 0.71 0.00 0.00 54.79 54.56 1n3k n ASP 56 Cb 0.51 -0.09 0.31 0.00 -0.02 0.00 0.00 41.12 41.83 1n3k n ASP 56 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1n3k h LYS 57 N 0.00 0.00 0.00 -1.24 5.09 -2.00 -3.31 116.57 115.10 1n3k h LYS 57 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.70 1n3k h LYS 57 Cb 0.12 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.45 1n3k h LYS 57 CO 0.03 0.00 -0.15 -3.47 -2.09 0.00 0.00 179.45 173.77 1n3k n ASP 58 N -2.88 0.74 -4.41 7.07 2.03 -1.26 -4.75 116.55 113.10 1n3k n ASP 58 Ca 0.04 -0.34 -0.44 0.00 0.52 0.00 0.00 54.79 54.57 1n3k n ASP 58 Cb 0.46 0.82 -0.04 0.00 -0.72 0.00 0.00 41.12 41.64 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 1n3k s ASN 59 N -0.97 6.26 -0.02 1.67 0.01 -1.25 -4.79 114.94 115.86 1n3k s ASN 59 Ca 0.00 -1.42 0.05 0.00 -0.71 0.00 0.00 52.86 50.78 1n3k s ASN 59 Cb 0.00 -2.35 0.12 0.00 0.41 0.00 0.00 41.25 39.44 1n3k s ASN 59 CO 0.00 -1.19 1.09 0.00 -1.51 0.00 0.00 177.10 175.49 1n3k n LEU 60 N 6.71 2.33 -0.24 0.60 -0.00 -1.26 -3.28 117.00 121.85 1n3k n LEU 60 Ca -0.03 -2.17 -0.01 0.00 -0.00 0.00 0.00 56.01 53.80 1n3k n LEU 60 Cb 0.44 -0.13 0.10 0.00 -0.00 0.00 0.00 43.42 43.84 1n3k n LEU 60 CO 0.58 0.58 1.10 -1.28 -0.00 0.00 0.00 177.39 178.37 1n3k h SER 61 N 0.53 0.57 -0.28 1.45 0.87 -1.93 0.87 113.55 115.63 1n3k h SER 61 Ca 0.00 0.03 -0.11 0.00 -1.23 0.00 0.00 61.79 60.48 1n3k h SER 61 Cb 0.65 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 62.53 1n3k h SER 61 CO 0.01 0.36 -0.27 0.22 -0.53 0.00 0.00 176.83 176.63 1n3k h TYR 62 N 0.70 0.80 -0.15 2.24 3.20 -1.85 -2.08 116.97 119.83 1n3k h TYR 62 Ca 0.31 -0.24 -0.08 0.00 3.14 0.00 0.00 58.73 61.86 1n3k h TYR 62 Cb 0.20 -0.17 -0.00 0.00 1.54 0.00 0.00 36.73 38.29 1n3k h TYR 62 CO -0.08 0.97 -0.23 -0.84 -1.64 0.00 0.00 178.16 176.35 1n3k h ILE 63 N 0.41 1.36 -0.62 1.81 3.07 -1.77 -1.98 117.51 119.79 1n3k h ILE 63 Ca 0.05 -1.45 0.17 0.00 1.55 0.00 0.00 64.86 65.18 1n3k h ILE 63 Cb 0.83 1.95 -0.03 0.00 -0.27 0.00 0.00 36.82 39.30 1n3k h ILE 63 CO 0.07 0.43 0.44 -0.08 -1.05 0.00 0.00 178.15 177.96 1n3k h GLU 64 N 0.03 0.03 -0.20 0.16 4.81 0.73 0.43 114.58 120.58 1n3k h GLU 64 Ca 0.01 -0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.14 1n3k h GLU 64 Cb 0.80 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.17 1n3k h GLU 64 CO 0.05 0.02 -0.26 1.25 -0.73 0.00 0.00 179.01 179.34 1n3k h HIS 65 N 0.03 0.64 0.03 0.92 2.76 -0.93 0.11 115.15 118.71 1n3k h HIS 65 Ca 0.29 -0.21 0.01 0.00 -2.20 0.00 0.00 60.37 58.27 1n3k h HIS 65 Cb 1.13 -0.13 -0.02 0.00 1.55 0.00 0.00 27.41 29.95 1n3k h HIS 65 CO -0.00 0.91 -0.09 0.82 -1.30 0.00 0.00 177.93 178.26 1n3k h ILE 66 N 0.19 0.77 0.00 6.26 1.08 0.47 1.00 117.51 127.28 1n3k h ILE 66 Ca 0.02 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.47 1n3k h ILE 66 Cb 0.83 0.77 -0.00 0.00 -3.07 0.00 0.00 36.82 35.35 1n3k h ILE 66 CO 0.06 0.00 -0.11 -0.26 -0.69 0.00 0.00 178.15 177.15 1n3k h PHE 67 N -0.18 0.00 0.07 1.37 0.04 -0.88 0.31 116.94 117.67 1n3k h PHE 67 Ca 0.03 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.79 1n3k h PHE 67 Cb 0.20 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.35 1n3k h PHE 67 CO -0.14 0.11 -0.03 1.49 -0.60 0.00 0.00 178.31 179.14 1n3k h GLU 68 N 0.00 -0.09 -0.15 1.51 4.81 0.72 -3.30 114.58 118.08 1n3k h GLU 68 Ca -0.00 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.18 1n3k h GLU 68 Cb 0.21 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 1n3k h GLU 68 CO 0.01 0.46 -0.15 -0.84 -0.73 0.00 0.00 179.01 177.77 1n3k h ILE 69 N -0.89 1.19 -3.94 2.32 3.07 0.11 -3.42 117.51 115.95 1n3k h ILE 69 Ca -0.01 -0.83 -0.46 0.00 1.55 0.00 0.00 64.86 65.11 1n3k h ILE 69 Cb 0.60 1.24 -0.02 0.00 -0.27 0.00 0.00 36.82 38.37 1n3k h ILE 69 CO 0.02 0.26 0.35 -0.44 -1.05 0.00 0.00 178.15 177.28 1n3k s SER 70 N -6.88 7.19 -1.43 2.16 0.01 0.11 -4.94 113.70 109.93 1n3k s SER 70 Ca -0.05 1.80 -0.09 0.00 1.31 0.00 0.00 55.95 58.92 1n3k s SER 70 Cb 0.15 -2.57 -0.06 0.00 0.21 0.00 0.00 66.02 63.75 1n3k s SER 70 CO 0.73 -0.17 2.91 0.54 0.41 0.00 0.00 173.24 177.66 1n3k n ARG 71 N 0.17 3.72 -3.19 12.44 5.12 -1.26 -4.50 116.66 129.17 1n3k n ARG 71 Ca 0.04 -2.35 -0.22 0.00 -1.93 0.00 0.00 57.85 53.39 1n3k n ARG 71 Cb 0.51 -2.70 -0.05 0.00 -1.16 0.00 0.00 32.46 29.06 1n3k n ARG 71 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 1n3k n ARG 72 N 3.10 1.04 0.33 5.56 3.00 -1.26 -4.96 116.66 123.48 1n3k n ARG 72 Ca 0.73 -3.45 0.22 0.00 -0.00 0.00 0.00 57.85 55.35 1n3k n ARG 72 Cb 0.29 -1.53 1.19 0.00 0.00 0.00 0.00 32.46 32.41 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.63 176.28 1n3k h PRO 73 N 3.54 0.00 -0.75 -0.14 0.11 -1.79 -2.37 132.00 130.60 1n3k h PRO 73 Ca 0.09 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.14 1n3k h PRO 73 Cb 0.89 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.97 1n3k h PRO 73 CO 0.51 0.00 0.23 -0.44 -0.21 0.00 0.00 178.00 178.10 1n3k h ASP 74 N 0.00 1.09 -0.05 -2.05 3.32 -1.93 0.50 116.42 117.30 1n3k h ASP 74 Ca -0.00 -0.21 -0.09 0.00 0.02 0.00 0.00 57.03 56.75 1n3k h ASP 74 Cb 0.02 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 39.29 1n3k h ASP 74 CO 0.00 1.01 -0.33 -0.07 -1.72 0.00 0.00 179.24 178.13 1n3k h LEU 75 N 1.12 0.38 -0.63 1.55 4.07 -1.80 -2.84 115.31 117.16 1n3k h LEU 75 Ca 0.24 -0.67 0.06 0.00 0.08 0.00 0.00 57.88 57.59 1n3k h LEU 75 Cb 0.31 -0.11 -0.06 0.00 1.08 0.00 0.00 40.66 41.88 1n3k h LEU 75 CO -0.01 0.99 0.33 0.25 -1.08 0.00 0.00 178.44 178.92 1n3k h LEU 76 N -0.21 0.47 -0.77 1.67 5.85 -1.36 -1.37 115.31 119.59 1n3k h LEU 76 Ca -0.03 0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.80 1n3k h LEU 76 Cb 1.00 -0.05 -0.06 0.00 0.37 0.00 0.00 40.66 41.91 1n3k h LEU 76 CO 0.07 0.30 0.44 0.74 -0.34 0.00 0.00 178.44 179.65 1n3k h THR 77 N 0.61 0.97 -0.76 1.05 2.02 -0.02 1.19 112.91 117.96 1n3k h THR 77 Ca 0.29 -0.27 -0.04 0.00 0.77 0.00 0.00 66.41 67.15 1n3k h THR 77 Cb 0.21 0.11 -0.03 0.00 -1.74 0.00 0.00 68.15 66.69 1n3k h THR 77 CO -0.20 0.14 0.31 0.24 0.37 0.00 0.00 175.52 176.39 1n3k h MET 78 N 0.79 1.13 -0.14 6.66 2.86 -1.03 1.18 114.93 126.37 1n3k h MET 78 Ca 0.35 -0.20 -0.09 0.00 -2.06 0.00 0.00 59.70 57.71 1n3k h MET 78 Cb 0.24 -0.19 0.00 0.00 0.06 0.00 0.00 31.60 31.71 1n3k h MET 78 CO -0.20 0.91 -0.25 0.28 1.06 0.00 0.00 176.91 178.71 1n3k h VAL 79 N 1.10 1.36 -0.01 -2.22 2.07 -0.21 -1.09 116.25 117.26 1n3k h VAL 79 Ca 0.26 -1.50 -0.00 0.00 0.82 0.00 0.00 66.70 66.28 1n3k h VAL 79 Cb 0.20 1.98 -0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1n3k h VAL 79 CO -0.02 0.44 0.00 0.58 0.02 0.00 0.00 177.57 178.60 1n3k h VAL 80 N 0.03 1.17 -0.79 2.57 2.07 0.17 0.01 116.25 121.48 1n3k h VAL 80 Ca 0.01 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.01 1n3k h VAL 80 Cb 0.83 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 32.06 1n3k h VAL 80 CO 0.06 0.13 0.44 0.44 0.02 0.00 0.00 177.57 178.66 1n3k h ASP 81 N -0.19 0.98 -0.44 0.57 3.32 0.14 -2.15 116.42 118.64 1n3k h ASP 81 Ca 0.00 -0.08 -0.03 0.00 0.02 0.00 0.00 57.03 56.94 1n3k h ASP 81 Cb 0.21 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.50 1n3k h ASP 81 CO -0.00 0.78 0.15 0.22 -1.72 0.00 0.00 179.24 178.66 1n3k h TYR 82 N 1.10 0.71 -0.56 4.55 5.03 -1.01 -0.01 116.97 126.79 1n3k h TYR 82 Ca 0.28 -0.07 0.11 0.00 2.58 0.00 0.00 58.73 61.63 1n3k h TYR 82 Cb 0.01 -0.21 -0.11 0.00 1.55 0.00 0.00 36.73 37.98 1n3k h TYR 82 CO 0.01 0.63 -0.15 -0.09 -1.32 0.00 0.00 178.16 177.24 1n3k h ARG 83 N 0.58 -0.02 -0.14 1.82 1.12 -0.32 0.45 114.38 117.87 1n3k h ARG 83 Ca 0.14 0.00 -0.20 0.00 -1.11 0.00 0.00 59.98 58.82 1n3k h ARG 83 Cb 0.25 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 30.22 1n3k h ARG 83 CO -0.01 -0.01 -0.69 1.15 -3.11 0.00 0.00 179.97 177.31 1n3k h THR 84 N -0.02 1.30 -0.13 0.20 2.02 -1.39 -1.74 112.91 113.17 1n3k h THR 84 Ca 0.27 -1.92 -0.01 0.00 0.77 0.00 0.00 66.41 65.52 1n3k h THR 84 Cb 0.42 2.05 -0.01 0.00 -1.74 0.00 0.00 68.15 68.88 1n3k h THR 84 CO -0.59 0.60 0.04 0.08 0.37 0.00 0.00 175.52 176.02 1n3k h ARG 85 N 0.41 0.21 0.00 6.66 0.11 0.01 0.77 114.38 122.54 1n3k h ARG 85 Ca -0.05 -0.05 -0.09 0.00 0.10 0.00 0.00 59.98 59.90 1n3k h ARG 85 Cb 1.32 -0.03 -0.01 0.00 1.11 0.00 0.00 29.97 32.36 1n3k h ARG 85 CO 0.14 0.35 -0.42 0.28 0.10 0.00 0.00 179.97 180.43 1n3k h VAL 86 N 0.02 1.01 -0.44 0.08 2.07 -0.26 -2.21 116.25 116.52 1n3k h VAL 86 Ca 0.04 -1.61 -0.08 0.00 0.82 0.00 0.00 66.70 65.87 1n3k h VAL 86 Cb 0.24 1.95 -0.02 0.00 -1.52 0.00 0.00 31.29 31.94 1n3k h VAL 86 CO -0.00 0.41 -0.05 0.25 0.02 0.00 0.00 177.57 178.20 1n3k h LEU 87 N 0.00 0.73 -1.31 2.57 7.12 -0.93 1.54 115.31 125.03 1n3k h LEU 87 Ca -0.00 -0.19 -0.06 0.00 0.13 0.00 0.00 57.88 57.76 1n3k h LEU 87 Cb 0.92 -0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 40.84 1n3k h LEU 87 CO 0.05 0.83 -0.27 0.50 -0.13 0.00 0.00 178.44 179.42 1n3k h LYS 88 N 0.69 0.00 0.00 1.25 3.11 -0.25 -2.28 116.57 119.09 1n3k h LYS 88 Ca 0.13 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.97 1n3k h LYS 88 Cb 0.50 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.73 1n3k h LYS 88 CO 0.03 0.27 -0.26 0.82 -2.81 0.00 0.00 179.45 177.50 1n3k h ILE 89 N 0.00 0.00 -0.54 2.00 2.04 -0.90 -3.38 117.51 116.73 1n3k h ILE 89 Ca -0.00 -0.68 -0.71 0.00 1.00 0.00 0.00 64.86 64.47 1n3k h ILE 89 Cb 0.66 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.69 1n3k h ILE 89 CO 0.04 0.00 3.01 -1.20 0.00 0.00 0.00 178.15 180.00 1n3k n SER 90 N -3.86 6.89 -4.57 1.72 7.64 0.52 -4.89 113.62 117.07 1n3k n SER 90 Ca -0.04 -2.87 -0.26 0.00 1.01 0.00 0.00 58.87 56.71 1n3k n SER 90 Cb 0.13 -1.52 -0.06 0.00 -1.01 0.00 0.00 64.21 61.76 1n3k n SER 90 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1n3k s GLU 91 N 1.21 2.44 0.25 1.43 2.02 -0.86 -4.59 118.70 120.60 1n3k s GLU 91 Ca 0.56 -0.58 -0.28 0.00 0.02 0.00 0.00 54.97 54.68 1n3k s GLU 91 Cb 0.16 -5.11 -0.09 0.00 0.10 0.00 0.00 34.13 29.18 1n3k s GLU 91 CO -0.06 -3.73 0.91 -1.21 0.02 0.00 0.00 175.26 171.18 1n3k s GLU 92 N 6.95 4.71 0.00 1.61 2.02 -1.26 -5.01 118.70 127.72 1n3k s GLU 92 Ca 0.71 1.37 0.00 0.00 0.02 0.00 0.00 54.97 57.07 1n3k s GLU 92 Cb -0.05 -3.13 0.00 0.00 0.10 0.00 0.00 34.13 31.06 1n3k s GLU 92 CO 0.06 0.46 0.00 -0.25 0.02 0.00 0.00 175.26 175.54 1n3k n ASP 93 N 1.22 0.00 -0.82 -0.19 8.00 -1.26 -4.85 116.55 118.65 1n3k n ASP 93 Ca -0.02 0.00 0.11 0.00 0.71 0.00 0.00 54.79 55.60 1n3k n ASP 93 Cb 0.48 0.00 0.29 0.00 -0.02 0.00 0.00 41.12 41.88 1n3k n ASP 93 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1n3k n GLU 94 N -1.14 2.09 -0.06 -1.24 1.02 -1.26 -4.22 120.64 115.82 1n3k n GLU 94 Ca 0.00 -1.63 -0.09 0.00 -0.02 0.00 0.00 57.16 55.43 1n3k n GLU 94 Cb 0.00 -1.45 0.07 0.00 -0.02 0.00 0.00 31.44 30.03 1n3k n GLU 94 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1n3k h LEU 95 N 3.35 0.76 -2.04 -4.62 6.46 -1.99 -2.72 115.31 114.52 1n3k h LEU 95 Ca 0.00 -0.32 -0.04 0.00 -0.12 0.00 0.00 57.88 57.39 1n3k h LEU 95 Cb 0.73 -0.21 -0.03 0.00 -0.73 0.00 0.00 40.66 40.43 1n3k h LEU 95 CO 0.00 1.04 0.05 0.47 -0.62 0.00 0.00 178.44 179.38 1n3k n ASP 96 N -4.06 2.72 -4.58 1.25 8.00 -1.26 -4.88 116.55 113.74 1n3k n ASP 96 Ca -0.01 -2.36 -0.41 0.00 0.71 0.00 0.00 54.79 52.71 1n3k n ASP 96 Cb 0.50 -0.57 -0.03 0.00 -0.02 0.00 0.00 41.12 41.00 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1n3k s THR 97 N -1.44 3.51 -1.36 -3.53 -4.23 -1.03 -4.82 115.64 102.74 1n3k s THR 97 Ca 0.18 0.47 0.26 0.00 -1.18 0.00 0.00 61.69 61.41 1n3k s THR 97 Cb 0.14 -3.84 0.16 0.00 1.34 0.00 0.00 72.50 70.30 1n3k s THR 97 CO 0.05 -0.64 1.54 0.29 -0.54 0.00 0.00 174.62 175.32 1n3k n LYS 98 N 8.62 0.39 -3.12 3.99 5.02 -1.26 -4.90 118.16 126.91 1n3k n LYS 98 Ca 0.21 -0.21 -0.36 0.00 -2.02 0.00 0.00 58.31 55.93 1n3k n LYS 98 Cb 0.49 -1.50 -0.06 0.00 -0.02 0.00 0.00 35.03 33.94 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1n3k s LEU 99 N -2.76 4.32 0.00 -0.35 1.43 -1.26 -5.05 118.68 115.01 1n3k s LEU 99 Ca 0.18 1.39 0.00 0.00 -1.03 0.00 0.00 54.13 54.67 1n3k s LEU 99 Cb 0.18 -3.62 0.00 0.00 0.03 0.00 0.00 46.19 42.79 1n3k s LEU 99 CO 0.60 0.01 0.00 0.35 0.23 0.00 0.00 176.35 177.54 1n3k n THR 100 N 0.62 0.00 -3.31 5.49 -2.24 -1.26 -4.89 114.28 108.69 1n3k n THR 100 Ca -0.02 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.33 1n3k n THR 100 Cb 0.51 -0.32 -0.09 0.00 -2.10 0.00 0.00 70.33 68.33 1n3k n THR 100 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1n3k s ARG 101 N 0.00 3.10 -0.40 -0.78 3.00 -1.26 -4.93 118.95 117.68 1n3k s ARG 101 Ca 0.00 -0.75 0.10 0.00 0.00 0.00 0.00 55.73 55.08 1n3k s ARG 101 Cb 0.00 -3.97 0.34 0.00 0.00 0.00 0.00 34.95 31.32 1n3k s ARG 101 CO 0.00 -0.86 0.90 -0.89 0.00 0.00 0.00 175.30 174.45 1n3k n ILE 102 N 5.45 -0.06 0.26 1.52 -0.00 -1.26 -4.96 119.36 120.31 1n3k n ILE 102 Ca -0.07 -3.27 0.16 0.00 -0.00 0.00 0.00 62.75 59.57 1n3k n ILE 102 Cb 0.47 0.48 0.72 0.00 -0.00 0.00 0.00 39.64 41.32 1n3k n ILE 102 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 176.55 175.90 1n3k h PRO 103 N 2.98 0.00 -0.00 0.38 0.11 -1.91 0.88 132.00 134.44 1n3k h PRO 103 Ca 0.01 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.12 1n3k h PRO 103 Cb 1.04 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.15 1n3k h PRO 103 CO 0.34 0.00 -0.03 -1.13 -0.21 0.00 0.00 178.00 176.97 1n3k n SER 104 N -3.08 0.14 0.06 -2.05 3.41 -1.26 -4.64 113.62 106.19 1n3k n SER 104 Ca 0.01 -0.39 0.00 0.00 -0.26 0.00 0.00 58.87 58.23 1n3k n SER 104 Cb 0.52 -0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.29 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1n3k n ALA 105 N -1.15 2.01 -2.42 7.33 0.00 0.24 -5.10 120.51 121.43 1n3k n ALA 105 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.19 1n3k n ALA 105 Cb 0.23 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.64 1n3k n ALA 105 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1n3k s LYS 106 N -1.32 4.58 0.09 0.00 -0.14 0.22 -5.04 119.74 118.14 1n3k s LYS 106 Ca 0.00 1.25 -0.15 0.00 -1.36 0.00 0.00 55.97 55.71 1n3k s LYS 106 Cb 0.00 -3.39 -0.06 0.00 -1.68 0.00 0.00 37.83 32.70 1n3k s LYS 106 CO 0.00 0.19 0.51 0.15 -0.76 0.00 0.00 175.35 175.44 1n3k s LYS 107 N 0.19 4.01 0.57 1.68 -0.14 -1.26 -3.26 119.74 121.53 1n3k s LYS 107 Ca 0.44 0.52 -0.18 0.00 -1.36 0.00 0.00 55.97 55.38 1n3k s LYS 107 Cb -0.21 -3.09 -0.08 0.00 -1.68 0.00 0.00 37.83 32.77 1n3k s LYS 107 CO 0.26 0.58 0.56 2.48 -0.76 0.00 0.00 175.35 178.47 1n3k n TYR 108 N 1.28 -0.57 -0.64 3.18 4.11 -1.26 -4.92 117.16 118.34 1n3k n TYR 108 Ca -0.09 0.44 0.09 0.00 -0.00 0.00 0.00 57.90 58.34 1n3k n TYR 108 Cb 0.52 -1.97 0.32 0.00 -0.00 0.00 0.00 39.34 38.20 1n3k n TYR 108 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.86 178.49 1n3k n LYS 109 N -0.15 3.56 0.24 -3.48 5.02 -1.26 -4.45 118.16 117.64 1n3k n LYS 109 Ca 0.12 -2.78 0.15 0.00 -2.02 0.00 0.00 58.31 53.78 1n3k n LYS 109 Cb 0.48 -1.82 0.83 0.00 -0.02 0.00 0.00 35.03 34.49 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1n3k h ASP 110 N 3.40 0.00 -3.93 4.39 3.32 -2.05 -3.41 116.42 118.13 1n3k h ASP 110 Ca 0.00 0.00 -0.49 0.00 0.02 0.00 0.00 57.03 56.56 1n3k h ASP 110 Cb 1.38 0.00 0.03 0.00 0.22 0.00 0.00 39.33 40.96 1n3k h ASP 110 CO 0.21 0.00 0.24 -0.63 -1.72 0.00 0.00 179.24 177.35 1n3k s ILE 111 N -4.73 4.75 -0.55 0.35 1.01 -1.26 -5.00 121.20 115.76 1n3k s ILE 111 Ca -0.05 0.70 -0.26 0.00 0.00 0.00 0.00 60.65 61.04 1n3k s ILE 111 Cb 0.16 -3.80 0.03 0.00 0.01 0.00 0.00 42.46 38.87 1n3k s ILE 111 CO 0.58 -0.79 1.05 -0.63 0.00 0.00 0.00 174.94 175.15 1n3k s ILE 112 N -2.72 4.23 -0.35 2.92 -1.09 -1.26 -4.86 121.20 118.08 1n3k s ILE 112 Ca 0.53 0.61 0.06 0.00 -2.23 0.00 0.00 60.65 59.62 1n3k s ILE 112 Cb -0.10 -4.61 0.48 0.00 -1.58 0.00 0.00 42.46 36.64 1n3k s ILE 112 CO 0.40 -1.19 1.44 0.54 -1.23 0.00 0.00 174.94 174.91 1n3k n ARG 113 N 7.87 2.59 -2.62 2.79 5.12 -1.26 -5.05 116.66 126.10 1n3k n ARG 113 Ca 0.05 -3.57 -0.33 0.00 -1.93 0.00 0.00 57.85 52.07 1n3k n ARG 113 Cb 0.48 -2.04 -0.05 0.00 -1.16 0.00 0.00 32.46 29.69 1n3k n ARG 113 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 1n3k s GLN 114 N -3.47 4.04 0.08 5.56 -0.21 -1.26 -4.93 119.66 119.47 1n3k s GLN 114 Ca 0.50 1.11 0.05 0.00 0.02 0.00 0.00 55.36 57.03 1n3k s GLN 114 Cb 0.42 -2.15 0.27 0.00 1.00 0.00 0.00 33.01 32.55 1n3k s GLN 114 CO 0.01 -0.19 1.13 -2.30 -2.12 0.00 0.00 175.29 171.81 1n3k n PRO 115 N -1.03 0.03 -2.14 2.91 -0.02 -1.26 -4.41 135.00 129.08 1n3k n PRO 115 Ca 0.07 0.51 -0.29 0.00 -2.02 0.00 0.00 63.50 61.77 1n3k n PRO 115 Cb 0.54 -1.63 -0.05 0.00 -0.02 0.00 0.00 33.50 32.34 1n3k n PRO 115 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1n3k s SER 116 N -3.19 5.37 -1.12 2.55 0.01 -1.26 -4.87 113.70 111.19 1n3k s SER 116 Ca -0.01 -0.88 -0.22 0.00 1.31 0.00 0.00 55.95 56.16 1n3k s SER 116 Cb 0.01 -2.56 -0.02 0.00 0.21 0.00 0.00 66.02 63.66 1n3k s SER 116 CO 0.04 -2.55 1.81 -1.61 0.41 0.00 0.00 173.24 171.34 1n3k s GLU 117 N 6.62 3.06 0.00 12.44 2.02 -1.26 -4.75 118.70 136.83 1n3k s GLU 117 Ca 0.66 -1.16 0.11 0.00 0.02 0.00 0.00 54.97 54.60 1n3k s GLU 117 Cb -0.05 -5.29 0.51 0.00 0.10 0.00 0.00 34.13 29.39 1n3k s GLU 117 CO -0.01 -3.13 1.33 0.39 0.02 0.00 0.00 175.26 173.86 1n3k n GLU 118 N 8.54 0.05 0.03 1.61 1.02 -1.26 -1.94 120.64 128.69 1n3k n GLU 118 Ca 0.43 0.27 -0.06 0.00 -0.02 0.00 0.00 57.16 57.77 1n3k n GLU 118 Cb 0.47 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.35 1n3k n GLU 118 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1n3k h GLU 119 N 0.00 -0.18 -0.69 3.49 5.08 -2.01 -3.31 114.58 116.96 1n3k h GLU 119 Ca 0.00 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1n3k h GLU 119 Cb 0.17 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1n3k h GLU 119 CO 0.00 0.09 0.00 0.44 -1.00 0.00 0.00 179.01 178.54 1n3k n ILE 120 N -4.88 1.41 0.38 3.13 -5.35 -1.20 -4.24 119.36 108.61 1n3k n ILE 120 Ca -0.05 -0.78 0.14 0.00 -0.27 0.00 0.00 62.75 61.79 1n3k n ILE 120 Cb 0.18 -0.23 0.49 0.00 -1.74 0.00 0.00 39.64 38.34 1n3k n ILE 120 CO 0.00 0.00 0.00 -0.29 -1.76 0.00 0.00 176.55 174.50 1n3k h ILE 121 N 2.41 0.00 0.00 7.28 6.09 -1.48 -2.97 117.51 128.85 1n3k h ILE 121 Ca 0.00 -0.48 0.00 0.00 -1.37 0.00 0.00 64.86 63.01 1n3k h ILE 121 Cb 1.21 1.39 0.00 0.00 0.47 0.00 0.00 36.82 39.89 1n3k h ILE 121 CO 0.23 0.00 0.00 2.29 -3.07 0.00 0.00 178.15 177.60 1n3k n LYS 122 N -2.63 0.48 -0.02 2.19 2.85 -1.26 -2.94 118.16 116.82 1n3k n LYS 122 Ca 0.03 0.02 0.13 0.00 -1.05 0.00 0.00 58.31 57.44 1n3k n LYS 122 Cb 0.34 -1.50 0.54 0.00 -0.65 0.00 0.00 35.03 33.76 1n3k n LYS 122 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 1n3k n LEU 123 N -1.24 1.24 -4.73 -5.58 4.77 -1.12 -4.90 117.00 105.43 1n3k n LEU 123 Ca 0.14 -0.45 -0.41 0.00 -0.03 0.00 0.00 56.01 55.26 1n3k n LEU 123 Cb 0.20 -0.03 -0.04 0.00 -2.33 0.00 0.00 43.42 41.21 1n3k n LEU 123 CO 0.20 0.23 0.77 0.00 -1.33 0.00 0.00 177.39 177.25 1n3k s ALA 124 N -1.94 3.34 -0.87 -1.18 0.00 -1.15 -5.01 121.76 114.95 1n3k s ALA 124 Ca 0.37 0.75 -0.11 0.00 0.00 0.00 0.00 51.96 52.97 1n3k s ALA 124 Cb 0.19 -3.34 0.23 0.00 0.00 0.00 0.00 23.12 20.20 1n3k s ALA 124 CO 0.31 -0.17 0.81 -1.25 0.00 0.00 0.00 175.76 175.46 1n3k s PRO 125 N -0.18 3.62 0.32 0.00 0.04 -1.26 -5.07 135.00 132.48 1n3k s PRO 125 Ca 0.49 -2.68 -0.28 0.00 0.04 0.00 0.00 61.00 58.58 1n3k s PRO 125 Cb -0.28 -4.37 -0.09 0.00 0.04 0.00 0.00 34.50 29.80 1n3k s PRO 125 CO 0.33 -1.27 1.12 -1.25 0.04 0.00 0.00 177.00 175.97 1n3k s PRO 126 N -0.25 4.45 0.33 0.56 0.04 -1.26 -4.98 135.00 133.90 1n3k s PRO 126 Ca 0.21 1.79 -0.27 0.00 0.04 0.00 0.00 61.00 62.77 1n3k s PRO 126 Cb -0.11 -2.99 -0.13 0.00 0.04 0.00 0.00 34.50 31.31 1n3k s PRO 126 CO -0.08 0.05 1.09 -2.30 0.04 0.00 0.00 177.00 175.79 1n3k n PRO 127 N 0.78 1.57 -3.03 0.56 -0.02 -1.26 -4.96 135.00 128.64 1n3k n PRO 127 Ca 0.01 0.55 -0.36 0.00 -2.02 0.00 0.00 63.50 61.68 1n3k n PRO 127 Cb 0.46 -2.02 -0.06 0.00 -0.02 0.00 0.00 33.50 31.85 1n3k n PRO 127 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n3k s LYS 128 N -1.74 4.30 0.19 -0.52 2.20 -1.26 -5.03 119.74 117.87 1n3k s LYS 128 Ca 0.59 0.95 -0.30 0.00 -0.36 0.00 0.00 55.97 56.84 1n3k s LYS 128 Cb -0.63 -2.80 -0.09 0.00 -1.51 0.00 0.00 37.83 32.80 1n3k s LYS 128 CO 0.60 0.34 1.30 0.21 -0.36 0.00 0.00 175.35 177.44 1n3k s LYS 129 N -2.11 4.39 0.00 4.03 2.20 -1.26 -5.35 119.74 121.64 1n3k s LYS 129 Ca 0.46 2.03 0.30 0.00 -0.36 0.00 0.00 55.97 58.40 1n3k s LYS 129 Cb -0.16 -3.21 1.52 0.00 -1.51 0.00 0.00 37.83 34.47 1n3k s LYS 129 CO 0.21 -0.25 2.01 0.00 -0.36 0.00 0.00 175.35 176.96