#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 0.36 -0.77 -5.12 0.00 -1.99 0.88 119.26 112.63 1n3k h ALA 2 Ca 0.00 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.55 1n3k h ALA 2 Cb 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1n3k h ALA 2 CO 0.00 0.29 0.46 0.93 0.00 0.00 0.00 179.25 180.92 1n3k h GLU 3 N 0.29 1.05 -0.69 0.00 4.39 -1.98 -1.07 114.58 116.57 1n3k h GLU 3 Ca 0.05 -0.10 -0.04 0.00 0.34 0.00 0.00 59.36 59.61 1n3k h GLU 3 Cb 0.73 -0.22 -0.03 0.00 -0.10 0.00 0.00 28.75 29.13 1n3k h GLU 3 CO 0.05 0.75 0.27 -0.92 -1.16 0.00 0.00 179.01 178.00 1n3k h TYR 4 N 1.06 1.06 -0.58 4.33 3.20 -1.82 0.89 116.97 125.11 1n3k h TYR 4 Ca 0.28 -0.08 0.01 0.00 3.14 0.00 0.00 58.73 62.07 1n3k h TYR 4 Cb -0.02 -0.32 -0.03 0.00 1.54 0.00 0.00 36.73 37.90 1n3k h TYR 4 CO -0.01 0.82 0.38 0.78 -1.64 0.00 0.00 178.16 178.50 1n3k h GLY 5 N 0.98 0.81 1.22 1.82 0.00 -0.03 -1.24 103.07 106.64 1n3k h GLY 5 Ca 0.23 -0.30 -0.16 0.00 0.00 0.00 0.00 47.33 47.09 1n3k h GLY 5 CO -0.02 0.30 -0.44 -0.84 0.00 0.00 0.00 176.54 175.53 1n3k h THR 6 N 0.78 1.28 -0.06 4.70 2.02 -0.88 -1.79 112.91 118.97 1n3k h THR 6 Ca 0.21 -1.63 0.03 0.00 0.77 0.00 0.00 66.41 65.80 1n3k h THR 6 Cb -0.09 1.50 -0.06 0.00 -1.74 0.00 0.00 68.15 67.76 1n3k h THR 6 CO -0.05 0.53 -0.46 0.25 0.37 0.00 0.00 175.52 176.17 1n3k h LEU 7 N 0.67 -1.43 -0.97 2.58 5.85 0.14 1.47 115.31 123.63 1n3k h LEU 7 Ca 0.04 0.17 0.05 0.00 0.84 0.00 0.00 57.88 58.98 1n3k h LEU 7 Cb 1.03 0.56 -0.06 0.00 0.37 0.00 0.00 40.66 42.56 1n3k h LEU 7 CO 0.10 -0.47 0.63 -0.07 -0.34 0.00 0.00 178.44 178.29 1n3k h LEU 8 N -0.58 1.03 -1.06 2.25 4.07 -1.25 -0.67 115.31 119.11 1n3k h LEU 8 Ca 0.05 -0.00 -0.06 0.00 0.08 0.00 0.00 57.88 57.95 1n3k h LEU 8 Cb 0.67 -0.23 -0.02 0.00 1.08 0.00 0.00 40.66 42.16 1n3k h LEU 8 CO -0.37 0.69 0.03 -0.61 -1.08 0.00 0.00 178.44 177.11 1n3k h GLN 9 N 1.19 0.70 0.88 1.13 4.15 -0.16 -0.34 115.11 122.66 1n3k h GLN 9 Ca 0.40 -0.16 -0.04 0.00 0.77 0.00 0.00 58.65 59.61 1n3k h GLN 9 Cb 0.06 -0.10 0.01 0.00 0.21 0.00 0.00 27.48 27.66 1n3k h GLN 9 CO -0.14 0.70 -0.42 -0.44 -1.93 0.00 0.00 178.83 176.60 1n3k h ASP 10 N 0.67 -1.00 -0.09 -0.69 3.32 0.35 0.93 116.42 119.91 1n3k h ASP 10 Ca 0.14 0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.20 1n3k h ASP 10 Cb 0.37 0.26 -0.01 0.00 0.22 0.00 0.00 39.33 40.16 1n3k h ASP 10 CO 0.01 -0.68 -0.01 0.17 -1.72 0.00 0.00 179.24 177.00 1n3k h LEU 11 N -1.24 0.25 -1.20 1.55 -0.00 -1.47 0.21 115.31 113.40 1n3k h LEU 11 Ca -0.12 -0.03 0.01 0.00 -0.00 0.00 0.00 57.88 57.73 1n3k h LEU 11 Cb 0.90 -0.06 -0.04 0.00 -0.00 0.00 0.00 40.66 41.46 1n3k h LEU 11 CO 0.20 0.31 0.53 0.74 -0.00 0.00 0.00 178.44 180.23 1n3k h THR 12 N 0.27 1.21 -0.07 0.15 2.02 -0.74 1.44 112.91 117.20 1n3k h THR 12 Ca 0.06 -0.38 -0.07 0.00 0.77 0.00 0.00 66.41 66.79 1n3k h THR 12 Cb 0.21 0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.63 1n3k h THR 12 CO 0.01 0.20 -0.28 0.78 0.37 0.00 0.00 175.52 176.59 1n3k h ASN 13 N 1.10 0.12 -0.04 4.18 2.35 0.40 -1.14 115.58 122.55 1n3k h ASN 13 Ca 0.30 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 56.01 1n3k h ASN 13 Cb -0.12 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.21 1n3k h ASN 13 CO -0.06 0.41 0.00 0.59 -1.65 0.00 0.00 177.43 176.71 1n3k n ASN 14 N -4.16 2.03 -4.65 5.81 3.02 0.55 -4.88 115.26 112.98 1n3k n ASN 14 Ca -0.02 -1.68 -0.40 0.00 -0.03 0.00 0.00 54.58 52.46 1n3k n ASN 14 Cb 0.36 -0.01 -0.06 0.00 -0.61 0.00 0.00 39.78 39.45 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 -1.97 5.06 0.29 2.41 -1.16 0.46 -4.95 121.20 121.34 1n3k s ILE 15 Ca 0.35 1.05 -0.02 0.00 -0.51 0.00 0.00 60.65 61.52 1n3k s ILE 15 Cb 0.21 -3.89 -0.04 0.00 0.61 0.00 0.00 42.46 39.34 1n3k s ILE 15 CO 0.32 0.13 0.52 0.42 -2.81 0.00 0.00 174.94 173.51 1n3k s THR 16 N 1.91 5.10 0.41 4.00 -4.23 -1.26 -4.86 115.64 116.70 1n3k s THR 16 Ca 0.26 -0.24 0.09 0.00 -1.18 0.00 0.00 61.69 60.61 1n3k s THR 16 Cb -0.16 -3.79 0.29 0.00 1.34 0.00 0.00 72.50 70.19 1n3k s THR 16 CO 0.10 -0.39 2.01 0.25 -0.54 0.00 0.00 174.62 176.05 1n3k h LEU 17 N 1.37 0.48 0.11 4.79 5.85 -1.98 0.18 115.31 126.12 1n3k h LEU 17 Ca -0.49 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.23 1n3k h LEU 17 Cb 1.20 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.12 1n3k h LEU 17 CO 0.65 0.33 -0.05 -0.33 -0.34 0.00 0.00 178.44 178.69 1n3k h GLU 18 N 0.56 -0.15 -0.65 1.25 5.08 -1.96 -2.98 114.58 115.73 1n3k h GLU 18 Ca 0.23 0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.66 1n3k h GLU 18 Cb 0.20 0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.44 1n3k h GLU 18 CO -0.06 0.25 0.43 -0.44 -1.00 0.00 0.00 179.01 178.19 1n3k h ASP 19 N -0.58 0.57 -0.44 1.42 3.32 -1.77 -1.52 116.42 117.42 1n3k h ASP 19 Ca -0.02 0.00 0.05 0.00 0.02 0.00 0.00 57.03 57.08 1n3k h ASP 19 Cb 0.46 -0.12 -0.04 0.00 0.22 0.00 0.00 39.33 39.85 1n3k h ASP 19 CO 0.03 0.37 0.19 -0.07 -1.72 0.00 0.00 179.24 178.03 1n3k h LEU 20 N 0.65 0.24 -2.18 1.55 3.38 -0.59 0.13 115.31 118.49 1n3k h LEU 20 Ca 0.28 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 58.28 1n3k h LEU 20 Cb 0.28 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.03 1n3k h LEU 20 CO -0.09 0.17 -0.05 -0.33 0.09 0.00 0.00 178.44 178.24 1n3k h GLU 21 N 0.38 0.00 -0.23 1.13 5.08 -1.13 1.00 114.58 120.80 1n3k h GLU 21 Ca 0.20 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.43 1n3k h GLU 21 Cb 0.15 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.40 1n3k h GLU 21 CO -0.17 0.05 -0.34 0.37 -1.00 0.00 0.00 179.01 177.92 1n3k h GLN 22 N 0.00 0.64 0.04 2.33 4.15 -0.53 1.14 115.11 122.88 1n3k h GLN 22 Ca -0.00 -0.38 -0.00 0.00 0.77 0.00 0.00 58.65 59.04 1n3k h GLN 22 Cb 0.12 0.03 0.00 0.00 0.21 0.00 0.00 27.48 27.84 1n3k h GLN 22 CO 0.01 0.99 -0.02 -0.07 -1.93 0.00 0.00 178.83 177.81 1n3k h LEU 23 N 0.35 -0.05 -1.37 -2.39 3.38 0.70 -0.58 115.31 115.36 1n3k h LEU 23 Ca 0.02 -0.16 0.05 0.00 0.09 0.00 0.00 57.88 57.88 1n3k h LEU 23 Cb 0.92 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.64 1n3k h LEU 23 CO 0.08 0.14 0.47 0.11 0.09 0.00 0.00 178.44 179.32 1n3k h LYS 24 N -0.23 0.78 -0.71 1.13 1.57 0.11 1.15 116.57 120.37 1n3k h LYS 24 Ca -0.01 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.70 1n3k h LYS 24 Cb 0.20 -0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 1n3k h LYS 24 CO 0.01 0.51 0.34 0.77 -0.57 0.00 0.00 179.45 180.52 1n3k h SER 25 N 0.80 0.92 0.02 0.86 0.02 0.18 0.74 113.55 117.09 1n3k h SER 25 Ca 0.29 -0.13 -0.16 0.00 -0.84 0.00 0.00 61.79 60.95 1n3k h SER 25 Cb 0.15 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.44 1n3k h SER 25 CO -0.09 0.79 -0.56 0.00 -1.14 0.00 0.00 176.83 175.83 1n3k h ALA 26 N 1.17 0.68 -0.00 3.77 0.00 0.65 -2.76 119.26 122.76 1n3k h ALA 26 Ca 0.24 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1n3k h ALA 26 Cb 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1n3k h ALA 26 CO -0.03 0.69 -0.00 0.00 0.00 0.00 0.00 179.25 179.91 1n3k h LYS 28 N 0.19 0.47 0.03 0.00 1.57 0.76 1.86 116.57 121.45 1n3k h LYS 28 Ca 0.00 -0.03 -0.23 0.00 -1.87 0.00 0.00 60.65 58.52 1n3k h LYS 28 Cb 0.06 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.27 1n3k h LYS 28 CO 0.00 0.31 -0.99 0.93 -0.57 0.00 0.00 179.45 179.14 1n3k h GLU 29 N 0.49 0.31 0.05 3.15 4.39 -1.81 -3.38 114.58 117.76 1n3k h GLU 29 Ca 0.50 -0.37 -0.34 0.00 0.34 0.00 0.00 59.36 59.49 1n3k h GLU 29 Cb 1.13 0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.86 1n3k h GLU 29 CO -0.22 1.08 -1.94 -0.25 -1.16 0.00 0.00 179.01 176.52 1n3k n ASP 30 N -3.67 1.99 -4.65 1.42 8.00 0.58 -4.94 116.55 115.29 1n3k n ASP 30 Ca -0.06 0.24 -0.35 0.00 0.71 0.00 0.00 54.79 55.33 1n3k n ASP 30 Cb 0.87 -0.82 -0.10 0.00 -0.02 0.00 0.00 41.12 41.05 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 -2.48 4.37 0.49 0.53 -1.16 0.60 -5.09 121.20 118.46 1n3k s ILE 31 Ca -0.29 -0.21 -0.23 0.00 -0.51 0.00 0.00 60.65 59.41 1n3k s ILE 31 Cb 0.08 -2.88 -0.06 0.00 0.61 0.00 0.00 42.46 40.21 1n3k s ILE 31 CO 0.64 0.56 1.29 -2.16 -2.81 0.00 0.00 174.94 172.46 1n3k s PRO 32 N -0.44 3.51 0.34 3.50 0.04 -1.26 -4.20 135.00 136.48 1n3k s PRO 32 Ca 0.08 2.09 0.05 0.00 0.04 0.00 0.00 61.00 63.26 1n3k s PRO 32 Cb -0.12 -2.41 0.61 0.00 0.04 0.00 0.00 34.50 32.61 1n3k s PRO 32 CO 0.02 -0.85 1.85 1.03 0.04 0.00 0.00 177.00 179.09 1n3k h SER 33 N 1.90 0.42 -0.15 6.66 0.87 -1.93 -1.59 113.55 119.74 1n3k h SER 33 Ca -0.50 -0.09 0.04 0.00 -1.23 0.00 0.00 61.79 60.01 1n3k h SER 33 Cb 1.27 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 63.11 1n3k h SER 33 CO 0.59 0.55 0.14 -0.08 -0.53 0.00 0.00 176.83 177.51 1n3k h GLU 34 N 0.42 0.00 0.00 2.24 4.81 -2.01 -1.12 114.58 118.92 1n3k h GLU 34 Ca 0.08 0.00 -0.33 0.00 -0.13 0.00 0.00 59.36 58.98 1n3k h GLU 34 Cb 0.41 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.73 1n3k h GLU 34 CO 0.02 0.00 -2.07 1.63 -0.73 0.00 0.00 179.01 177.86 1n3k n LYS 35 N -4.00 0.66 -0.11 1.92 4.76 -0.86 -4.15 118.16 116.38 1n3k n LYS 35 Ca 0.01 0.13 0.13 0.00 -2.87 0.00 0.00 58.31 55.71 1n3k n LYS 35 Cb 0.26 -1.65 0.50 0.00 -1.84 0.00 0.00 35.03 32.30 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 0.38 -0.72 4.39 0.87 -0.26 -1.49 113.55 116.72 1n3k h SER 36 Ca -0.42 0.01 -0.04 0.00 -1.23 0.00 0.00 61.79 60.11 1n3k h SER 36 Cb 2.13 -0.07 -0.03 0.00 -0.44 0.00 0.00 62.40 63.99 1n3k h SER 36 CO 0.05 0.22 0.30 -0.33 -0.53 0.00 0.00 176.83 176.54 1n3k h GLU 37 N 0.42 1.08 -0.05 2.24 4.39 -1.60 -2.32 114.58 118.74 1n3k h GLU 37 Ca 0.30 -0.19 0.00 0.00 0.34 0.00 0.00 59.36 59.81 1n3k h GLU 37 Cb 0.62 -0.18 0.00 0.00 -0.10 0.00 0.00 28.75 29.09 1n3k h GLU 37 CO -0.09 0.88 0.00 -0.85 -1.16 0.00 0.00 179.01 177.79 1n3k n GLU 38 N -4.36 1.46 -2.83 2.33 0.28 -0.62 -4.55 120.64 112.35 1n3k n GLU 38 Ca 0.06 -0.68 -0.44 0.00 -0.16 0.00 0.00 57.16 55.94 1n3k n GLU 38 Cb 0.17 -1.44 0.00 0.00 1.43 0.00 0.00 31.44 31.60 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 -0.15 4.28 1.08 3.84 5.41 -0.84 -4.68 119.36 128.30 1n3k n ILE 39 Ca 0.19 -4.67 0.12 0.00 1.00 0.00 0.00 62.75 59.39 1n3k n ILE 39 Cb 0.26 -2.44 0.28 0.00 -0.71 0.00 0.00 39.64 37.03 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 4.31 0.10 -3.75 1.39 5.66 -1.26 -4.87 114.28 115.85 1n3k n THR 40 Ca 0.37 -0.44 -0.13 0.00 -3.05 0.00 0.00 64.05 60.80 1n3k n THR 40 Cb 0.41 0.98 -0.08 0.00 -1.55 0.00 0.00 70.33 70.09 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 -1.90 0.06 0.49 1.09 -1.32 -1.26 -4.72 115.64 108.07 1n3k s THR 41 Ca 0.33 -0.47 0.15 0.00 -1.21 0.00 0.00 61.69 60.49 1n3k s THR 41 Cb 0.20 -0.65 0.24 0.00 -1.51 0.00 0.00 72.50 70.79 1n3k s THR 41 CO 0.31 -0.26 2.10 1.23 -2.21 0.00 0.00 174.62 175.79 1n3k h GLY 42 N 3.79 0.03 0.95 6.08 0.00 -1.89 0.18 103.07 112.21 1n3k h GLY 42 Ca -0.30 -0.01 -0.05 0.00 0.00 0.00 0.00 47.33 46.97 1n3k h GLY 42 CO 0.40 0.01 0.06 1.76 0.00 0.00 0.00 176.54 178.78 1n3k h SER 43 N 0.03 0.67 -0.11 0.19 0.02 -1.92 0.45 113.55 112.88 1n3k h SER 43 Ca 0.01 -0.26 -0.03 0.00 -0.84 0.00 0.00 61.79 60.66 1n3k h SER 43 Cb 0.09 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.44 1n3k h SER 43 CO 0.01 0.76 -0.02 0.00 -1.14 0.00 0.00 176.83 176.44 1n3k h ALA 44 N 0.93 1.58 0.00 3.77 0.00 -1.13 0.34 119.26 124.75 1n3k h ALA 44 Ca 0.13 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1n3k h ALA 44 Cb 0.38 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1n3k h ALA 44 CO 0.01 0.31 -0.00 2.35 0.00 0.00 0.00 179.25 181.92 1n3k h TRP 45 N 0.31 -0.00 -0.95 0.00 7.01 -0.55 -2.47 115.95 119.30 1n3k h TRP 45 Ca 0.07 -0.00 0.10 0.00 2.11 0.00 0.00 58.89 61.17 1n3k h TRP 45 Cb 0.24 0.00 -0.08 0.00 -2.10 0.00 0.00 29.16 27.22 1n3k h TRP 45 CO 0.00 0.61 0.59 0.74 -2.79 0.00 0.00 178.44 177.59 1n3k h PHE 46 N -1.00 1.08 -0.66 2.65 0.04 -0.04 1.17 116.94 120.18 1n3k h PHE 46 Ca -0.00 0.03 -0.06 0.00 2.80 0.00 0.00 57.97 60.75 1n3k h PHE 46 Cb 0.61 -0.34 -0.03 0.00 2.20 0.00 0.00 35.95 38.39 1n3k h PHE 46 CO 0.17 0.47 0.20 0.77 -0.60 0.00 0.00 178.31 179.31 1n3k h SER 47 N 0.98 0.97 -0.25 2.17 0.02 -0.43 1.70 113.55 118.71 1n3k h SER 47 Ca 0.45 -0.21 -0.04 0.00 -0.84 0.00 0.00 61.79 61.15 1n3k h SER 47 Cb 0.37 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 1n3k h SER 47 CO -0.24 0.92 0.02 0.15 -1.14 0.00 0.00 176.83 176.55 1n3k h PHE 48 N 0.96 0.46 -0.60 3.45 3.57 -0.55 0.66 116.94 124.89 1n3k h PHE 48 Ca 0.21 -0.07 0.03 0.00 3.53 0.00 0.00 57.97 61.67 1n3k h PHE 48 Cb 0.31 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 38.89 1n3k h PHE 48 CO 0.02 0.57 0.36 -0.07 -2.23 0.00 0.00 178.31 176.96 1n3k h LEU 49 N 0.22 0.57 -0.51 0.59 4.07 0.19 0.53 115.31 120.96 1n3k h LEU 49 Ca 0.07 0.01 -0.09 0.00 0.08 0.00 0.00 57.88 57.95 1n3k h LEU 49 Cb 0.38 -0.11 -0.02 0.00 1.08 0.00 0.00 40.66 41.99 1n3k h LEU 49 CO 0.01 0.39 -0.03 -0.33 -1.08 0.00 0.00 178.44 177.40 1n3k h GLU 50 N 0.69 0.92 -0.02 1.13 5.08 0.28 -2.23 114.58 120.45 1n3k h GLU 50 Ca 0.25 -0.31 0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1n3k h GLU 50 Cb 0.06 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.23 1n3k h GLU 50 CO -0.12 0.96 0.02 0.77 -1.00 0.00 0.00 179.01 179.64 1n3k h SER 51 N 0.79 0.00 -4.42 1.42 0.02 0.13 -3.43 113.55 108.06 1n3k h SER 51 Ca 0.14 0.00 -0.17 0.00 -0.84 0.00 0.00 61.79 60.93 1n3k h SER 51 Cb 0.56 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.09 1n3k h SER 51 CO 0.03 0.00 -0.06 1.41 -1.14 0.00 0.00 176.83 177.07 1n3k n HIS 52 N -4.11 -1.79 -0.98 3.45 8.25 0.08 -5.02 115.22 115.11 1n3k n HIS 52 Ca -0.03 -0.69 -0.24 0.00 -0.26 0.00 0.00 57.72 56.51 1n3k n HIS 52 Cb 0.10 -0.15 0.09 0.00 1.12 0.00 0.00 29.99 31.15 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 -2.26 5.95 -0.01 0.41 3.02 -1.26 -4.23 115.26 116.89 1n3k n ASN 53 Ca 0.01 -3.37 0.10 0.00 -0.03 0.00 0.00 54.58 51.29 1n3k n ASN 53 Cb 0.19 -0.93 -0.14 0.00 -0.61 0.00 0.00 39.78 38.29 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 -0.47 0.63 -3.20 3.52 4.76 -1.17 -4.93 118.16 117.30 1n3k n LYS 54 Ca 0.47 -0.14 0.01 0.00 -2.87 0.00 0.00 58.31 55.78 1n3k n LYS 54 Cb 0.88 -1.45 -0.03 0.00 -1.84 0.00 0.00 35.03 32.59 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 -4.03 -1.21 0.00 -0.35 0.20 -1.11 -4.69 118.68 107.49 1n3k s LEU 55 Ca -0.04 0.70 -0.05 0.00 0.69 0.00 0.00 54.13 55.43 1n3k s LEU 55 Cb 0.13 1.90 0.09 0.00 -0.43 0.00 0.00 46.19 47.88 1n3k s LEU 55 CO 0.80 -0.27 0.53 0.47 -0.29 0.00 0.00 176.35 177.59 1n3k n ASP 56 N 5.41 0.25 0.23 3.68 8.00 -1.12 -4.03 116.55 128.97 1n3k n ASP 56 Ca -0.01 -1.32 0.12 0.00 0.71 0.00 0.00 54.79 54.28 1n3k n ASP 56 Cb 0.51 -0.39 0.40 0.00 -0.02 0.00 0.00 41.12 41.62 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 -1.99 -3.29 116.57 115.14 1n3k h LYS 57 Ca -0.17 0.00 -0.00 0.00 0.09 0.00 0.00 60.65 60.56 1n3k h LYS 57 Cb 0.53 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 32.86 1n3k h LYS 57 CO 0.14 0.15 -1.19 -0.25 -2.09 0.00 0.00 179.45 176.21 1n3k n ASP 58 N -3.22 4.08 -4.57 7.07 8.00 -1.26 -4.75 116.55 121.89 1n3k n ASP 58 Ca 0.01 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.09 1n3k n ASP 58 Cb 0.46 1.15 -0.06 0.00 -0.02 0.00 0.00 41.12 42.66 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 1n3k s ASN 59 N -2.51 6.49 -0.02 -2.24 0.01 -1.24 -4.83 114.94 110.60 1n3k s ASN 59 Ca -0.01 0.21 0.03 0.00 -0.71 0.00 0.00 52.86 52.37 1n3k s ASN 59 Cb 0.03 -2.37 0.05 0.00 0.41 0.00 0.00 41.25 39.36 1n3k s ASN 59 CO 0.17 -0.72 0.86 0.00 -1.51 0.00 0.00 177.10 175.90 1n3k n LEU 60 N 6.35 1.10 -0.18 0.60 -0.00 -1.26 -2.80 117.00 120.82 1n3k n LEU 60 Ca 0.02 -1.37 -0.04 0.00 -0.00 0.00 0.00 56.01 54.62 1n3k n LEU 60 Cb 0.48 -0.07 0.06 0.00 -0.00 0.00 0.00 43.42 43.90 1n3k n LEU 60 CO 0.53 0.33 1.02 -1.28 -0.00 0.00 0.00 177.39 178.00 1n3k h SER 61 N 0.00 0.37 -0.39 1.45 0.87 -1.91 0.77 113.55 114.71 1n3k h SER 61 Ca 0.00 0.03 -0.08 0.00 -1.23 0.00 0.00 61.79 60.51 1n3k h SER 61 Cb 0.88 -0.03 -0.01 0.00 -0.44 0.00 0.00 62.40 62.80 1n3k h SER 61 CO 0.00 0.25 -0.09 0.22 -0.53 0.00 0.00 176.83 176.68 1n3k h TYR 62 N 0.51 0.83 -0.05 2.24 3.20 -1.88 -2.13 116.97 119.69 1n3k h TYR 62 Ca 0.24 -0.18 -0.04 0.00 3.14 0.00 0.00 58.73 61.90 1n3k h TYR 62 Cb 0.17 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.23 1n3k h TYR 62 CO -0.11 0.88 -0.11 -0.84 -1.64 0.00 0.00 178.16 176.33 1n3k h ILE 63 N 0.55 1.43 -0.73 1.81 3.07 -1.77 -2.42 117.51 119.46 1n3k h ILE 63 Ca 0.10 -1.45 0.21 0.00 1.55 0.00 0.00 64.86 65.27 1n3k h ILE 63 Cb 0.60 2.27 -0.03 0.00 -0.27 0.00 0.00 36.82 39.39 1n3k h ILE 63 CO 0.04 0.40 0.56 -0.08 -1.05 0.00 0.00 178.15 178.02 1n3k h GLU 64 N -0.35 0.00 -0.19 0.16 4.81 0.53 0.60 114.58 120.15 1n3k h GLU 64 Ca 0.00 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.08 1n3k h GLU 64 Cb 0.71 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.09 1n3k h GLU 64 CO 0.03 0.00 -0.45 1.25 -0.73 0.00 0.00 179.01 179.10 1n3k h HIS 65 N 0.00 0.82 0.05 0.92 2.76 -1.09 -0.87 115.15 117.75 1n3k h HIS 65 Ca 0.35 -0.31 0.01 0.00 -2.20 0.00 0.00 60.37 58.21 1n3k h HIS 65 Cb 1.47 -0.15 -0.02 0.00 1.55 0.00 0.00 27.41 30.27 1n3k h HIS 65 CO 0.00 1.08 -0.10 0.82 -1.30 0.00 0.00 177.93 178.43 1n3k h ILE 66 N 0.32 0.76 -0.06 6.26 1.08 0.62 0.97 117.51 127.46 1n3k h ILE 66 Ca -0.00 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.45 1n3k h ILE 66 Cb 1.06 0.76 -0.00 0.00 -3.07 0.00 0.00 36.82 35.57 1n3k h ILE 66 CO 0.10 0.00 -0.04 -0.26 -0.69 0.00 0.00 178.15 177.26 1n3k h PHE 67 N -0.20 0.08 0.04 1.37 0.04 -1.11 0.24 116.94 117.41 1n3k h PHE 67 Ca 0.02 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.79 1n3k h PHE 67 Cb 0.22 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.34 1n3k h PHE 67 CO -0.14 0.12 -0.02 1.49 -0.60 0.00 0.00 178.31 179.16 1n3k h GLU 68 N 0.08 -0.06 0.00 1.51 4.81 0.39 -3.27 114.58 118.04 1n3k h GLU 68 Ca 0.02 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.20 1n3k h GLU 68 Cb 0.12 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 1n3k h GLU 68 CO 0.01 0.58 -0.26 -0.84 -0.73 0.00 0.00 179.01 177.77 1n3k h ILE 69 N -0.81 1.17 -4.01 2.32 3.07 0.11 -3.42 117.51 115.94 1n3k h ILE 69 Ca -0.01 -0.88 -0.45 0.00 1.55 0.00 0.00 64.86 65.07 1n3k h ILE 69 Cb 0.67 1.48 -0.02 0.00 -0.27 0.00 0.00 36.82 38.67 1n3k h ILE 69 CO 0.01 0.25 0.34 -0.94 -1.05 0.00 0.00 178.15 176.76 1n3k s SER 70 N -6.95 7.05 -1.52 2.16 1.04 0.84 -4.94 113.70 111.38 1n3k s SER 70 Ca -0.03 1.73 -0.10 0.00 0.48 0.00 0.00 55.95 58.03 1n3k s SER 70 Cb 0.15 -2.55 -0.01 0.00 0.10 0.00 0.00 66.02 63.71 1n3k s SER 70 CO 0.71 -0.28 2.66 0.54 0.98 0.00 0.00 173.24 177.85 1n3k n ARG 71 N -0.30 3.73 -3.15 4.02 5.12 -1.26 -4.60 116.66 120.22 1n3k n ARG 71 Ca 0.06 -2.59 -0.21 0.00 -1.93 0.00 0.00 57.85 53.18 1n3k n ARG 71 Cb 0.53 -2.86 -0.05 0.00 -1.16 0.00 0.00 32.46 28.91 1n3k n ARG 71 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1n3k n ARG 72 N 3.68 0.55 0.25 5.56 5.12 -1.26 -4.98 116.66 125.57 1n3k n ARG 72 Ca 0.69 -2.88 0.17 0.00 -1.93 0.00 0.00 57.85 53.89 1n3k n ARG 72 Cb 0.27 -1.41 0.85 0.00 -1.16 0.00 0.00 32.46 31.01 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.00 -1.93 0.00 0.00 177.63 174.70 1n3k h PRO 73 N 4.58 0.00 -0.53 5.56 0.13 -1.81 -2.83 132.00 137.10 1n3k h PRO 73 Ca 0.10 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 65.12 1n3k h PRO 73 Cb 0.93 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.04 1n3k h PRO 73 CO 0.37 0.00 -0.08 -0.44 -0.23 0.00 0.00 178.00 177.62 1n3k h ASP 74 N 0.00 0.97 -0.00 1.44 3.32 -1.94 0.11 116.42 120.31 1n3k h ASP 74 Ca 0.00 -0.30 -0.01 0.00 0.02 0.00 0.00 57.03 56.74 1n3k h ASP 74 Cb 0.13 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 39.42 1n3k h ASP 74 CO 0.00 1.07 -0.05 -0.07 -1.72 0.00 0.00 179.24 178.47 1n3k h LEU 75 N 0.88 0.05 -0.87 1.55 4.07 -1.86 -3.04 115.31 116.08 1n3k h LEU 75 Ca 0.14 -0.75 0.13 0.00 0.08 0.00 0.00 57.88 57.49 1n3k h LEU 75 Cb 0.62 -0.01 -0.09 0.00 1.08 0.00 0.00 40.66 42.26 1n3k h LEU 75 CO 0.04 0.79 0.48 0.25 -1.08 0.00 0.00 178.44 178.92 1n3k h LEU 76 N -0.69 0.62 -0.55 1.67 5.85 -1.50 -0.65 115.31 120.06 1n3k h LEU 76 Ca -0.01 0.08 0.04 0.00 0.84 0.00 0.00 57.88 58.83 1n3k h LEU 76 Cb 0.79 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.75 1n3k h LEU 76 CO 0.01 0.29 0.31 0.74 -0.34 0.00 0.00 178.44 179.45 1n3k h THR 77 N 0.71 1.00 -0.74 1.05 2.02 -0.82 1.00 112.91 117.13 1n3k h THR 77 Ca 0.46 -0.20 -0.04 0.00 0.77 0.00 0.00 66.41 67.40 1n3k h THR 77 Cb 0.58 0.35 -0.03 0.00 -1.74 0.00 0.00 68.15 67.31 1n3k h THR 77 CO -0.32 0.11 0.32 0.24 0.37 0.00 0.00 175.52 176.24 1n3k h MET 78 N 0.60 1.08 -0.17 6.66 2.86 -1.03 1.52 114.93 126.43 1n3k h MET 78 Ca 0.23 -0.17 -0.06 0.00 -2.06 0.00 0.00 59.70 57.64 1n3k h MET 78 Cb 0.09 -0.19 -0.00 0.00 0.06 0.00 0.00 31.60 31.56 1n3k h MET 78 CO -0.14 0.85 -0.14 0.28 1.06 0.00 0.00 176.91 178.83 1n3k h VAL 79 N 1.06 1.33 -0.26 -2.22 2.07 -0.33 -1.06 116.25 116.84 1n3k h VAL 79 Ca 0.25 -1.26 -0.03 0.00 0.82 0.00 0.00 66.70 66.49 1n3k h VAL 79 Cb 0.16 1.78 -0.01 0.00 -1.52 0.00 0.00 31.29 31.70 1n3k h VAL 79 CO -0.03 0.38 0.06 0.58 0.02 0.00 0.00 177.57 178.57 1n3k h VAL 80 N 0.05 1.22 -0.75 2.57 2.07 0.14 -2.34 116.25 119.21 1n3k h VAL 80 Ca 0.03 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 66.83 1n3k h VAL 80 Cb 0.65 1.20 -0.04 0.00 -1.52 0.00 0.00 31.29 31.59 1n3k h VAL 80 CO 0.04 0.23 0.48 0.44 0.02 0.00 0.00 177.57 178.78 1n3k h ASP 81 N 0.24 0.87 -0.58 0.57 3.32 0.21 -2.07 116.42 118.98 1n3k h ASP 81 Ca 0.08 -0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.07 1n3k h ASP 81 Cb 0.30 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.61 1n3k h ASP 81 CO 0.00 0.64 0.23 0.22 -1.72 0.00 0.00 179.24 178.61 1n3k h TYR 82 N 1.02 0.89 -0.41 4.55 5.03 -0.92 0.12 116.97 127.25 1n3k h TYR 82 Ca 0.27 -0.07 0.08 0.00 2.58 0.00 0.00 58.73 61.59 1n3k h TYR 82 Cb -0.10 -0.27 -0.07 0.00 1.55 0.00 0.00 36.73 37.84 1n3k h TYR 82 CO 0.00 0.72 -0.08 -0.09 -1.32 0.00 0.00 178.16 177.39 1n3k h ARG 83 N 0.81 0.02 -0.23 1.82 2.43 -0.84 0.39 114.38 118.79 1n3k h ARG 83 Ca 0.19 -0.00 -0.19 0.00 -0.81 0.00 0.00 59.98 59.17 1n3k h ARG 83 Cb 0.21 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 1n3k h ARG 83 CO -0.02 0.02 -0.62 1.15 -1.51 0.00 0.00 179.97 178.99 1n3k h THR 84 N 0.02 1.28 -0.01 0.20 2.02 -1.32 -1.60 112.91 113.51 1n3k h THR 84 Ca 0.20 -1.83 -0.00 0.00 0.77 0.00 0.00 66.41 65.55 1n3k h THR 84 Cb 0.30 1.77 -0.00 0.00 -1.74 0.00 0.00 68.15 68.47 1n3k h THR 84 CO -0.40 0.59 -0.00 0.08 0.37 0.00 0.00 175.52 176.15 1n3k h ARG 85 N 0.59 0.03 -0.00 6.66 0.11 -0.00 0.59 114.38 122.35 1n3k h ARG 85 Ca -0.01 -0.01 -0.10 0.00 0.10 0.00 0.00 59.98 59.96 1n3k h ARG 85 Cb 1.23 -0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.29 1n3k h ARG 85 CO 0.13 0.42 -0.49 0.28 0.10 0.00 0.00 179.97 180.41 1n3k h VAL 86 N -0.37 1.35 -0.79 0.08 2.07 -0.35 -1.32 116.25 116.93 1n3k h VAL 86 Ca 0.00 -1.68 -0.03 0.00 0.82 0.00 0.00 66.70 65.82 1n3k h VAL 86 Cb 0.41 1.90 -0.04 0.00 -1.52 0.00 0.00 31.29 32.05 1n3k h VAL 86 CO 0.00 0.48 0.39 0.25 0.02 0.00 0.00 177.57 178.71 1n3k h LEU 87 N 0.00 1.02 -0.83 2.57 7.12 -1.13 1.46 115.31 125.52 1n3k h LEU 87 Ca -0.00 -0.11 -0.12 0.00 0.13 0.00 0.00 57.88 57.77 1n3k h LEU 87 Cb 0.87 -0.26 -0.02 0.00 -0.53 0.00 0.00 40.66 40.72 1n3k h LEU 87 CO 0.06 0.85 -0.56 0.50 -0.13 0.00 0.00 178.44 179.16 1n3k h LYS 88 N 1.12 0.07 0.03 1.25 3.64 -0.12 -3.14 116.57 119.42 1n3k h LYS 88 Ca 0.27 -0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 59.57 1n3k h LYS 88 Cb 0.10 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 31.93 1n3k h LYS 88 CO -0.04 0.61 -0.20 0.82 -2.27 0.00 0.00 179.45 178.38 1n3k h ILE 89 N 0.05 1.71 -0.93 2.00 2.04 -0.42 -3.34 117.51 118.62 1n3k h ILE 89 Ca -0.00 -2.33 -0.73 0.00 1.00 0.00 0.00 64.86 62.79 1n3k h ILE 89 Cb 1.01 3.28 -0.10 0.00 -0.74 0.00 0.00 36.82 40.28 1n3k h ILE 89 CO 0.08 0.62 2.63 -1.20 0.00 0.00 0.00 178.15 180.28 1n3k n SER 90 N -4.50 7.22 -4.56 1.72 7.64 0.49 -4.90 113.62 116.73 1n3k n SER 90 Ca -0.11 -3.01 -0.27 0.00 1.01 0.00 0.00 58.87 56.49 1n3k n SER 90 Cb 0.55 -1.44 -0.05 0.00 -1.01 0.00 0.00 64.21 62.26 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 0.07 2.44 -0.24 1.43 2.02 -1.19 -4.76 118.70 118.47 1n3k s GLU 91 Ca 0.53 -0.02 -0.29 0.00 0.02 0.00 0.00 54.97 55.21 1n3k s GLU 91 Cb 0.16 -4.91 0.01 0.00 0.10 0.00 0.00 34.13 29.49 1n3k s GLU 91 CO -0.06 -3.41 1.04 -1.21 0.02 0.00 0.00 175.26 171.64 1n3k s GLU 92 N 7.27 4.24 0.37 1.61 2.02 -1.26 -4.91 118.70 128.04 1n3k s GLU 92 Ca 0.73 1.33 0.09 0.00 0.02 0.00 0.00 54.97 57.14 1n3k s GLU 92 Cb -0.09 -3.65 0.72 0.00 0.10 0.00 0.00 34.13 31.21 1n3k s GLU 92 CO 0.04 -0.65 1.87 -0.44 0.02 0.00 0.00 175.26 176.10 1n3k h ASP 93 N 7.51 0.24 -0.06 -0.19 3.32 -2.00 -2.00 116.42 123.23 1n3k h ASP 93 Ca -0.19 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.80 1n3k h ASP 93 Cb 1.06 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.55 1n3k h ASP 93 CO 0.98 0.44 0.00 -0.62 -1.72 0.00 0.00 179.24 178.32 1n3k n GLU 94 N -4.23 1.19 -0.04 3.56 1.02 -1.26 -3.75 120.64 117.13 1n3k n GLU 94 Ca -0.01 -0.29 -0.13 0.00 -0.02 0.00 0.00 57.16 56.71 1n3k n GLU 94 Cb 0.31 -1.20 -0.08 0.00 -0.02 0.00 0.00 31.44 30.45 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 0.53 0.27 -4.79 -4.62 5.85 -1.76 -3.13 115.31 107.65 1n3k h LEU 95 Ca 0.00 -0.48 -0.54 0.00 0.84 0.00 0.00 57.88 57.71 1n3k h LEU 95 Cb 0.12 -0.08 -0.15 0.00 0.37 0.00 0.00 40.66 40.93 1n3k h LEU 95 CO 0.00 0.69 0.97 0.47 -0.34 0.00 0.00 178.44 180.23 1n3k n ASP 96 N -4.65 6.85 -4.58 1.25 8.00 -1.25 -4.93 116.55 117.24 1n3k n ASP 96 Ca -0.07 -3.10 -0.43 0.00 0.71 0.00 0.00 54.79 51.91 1n3k n ASP 96 Cb 0.32 -1.30 -0.04 0.00 -0.02 0.00 0.00 41.12 40.09 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 -1.49 4.55 -1.58 -3.53 -4.23 -1.19 -4.89 115.64 103.29 1n3k s THR 97 Ca 0.59 0.85 0.27 0.00 -1.18 0.00 0.00 61.69 62.22 1n3k s THR 97 Cb 0.32 -4.37 0.25 0.00 1.34 0.00 0.00 72.50 70.04 1n3k s THR 97 CO -0.16 -0.69 1.59 0.29 -0.54 0.00 0.00 174.62 175.11 1n3k n LYS 98 N 6.92 0.64 -3.31 3.99 4.01 -1.26 -4.88 118.16 124.27 1n3k n LYS 98 Ca 0.06 -0.35 -0.39 0.00 -0.51 0.00 0.00 58.31 57.12 1n3k n LYS 98 Cb 0.48 -1.49 -0.06 0.00 -0.51 0.00 0.00 35.03 33.45 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1n3k s LEU 99 N -2.60 4.52 0.00 -0.35 1.02 -1.26 -5.08 118.68 114.93 1n3k s LEU 99 Ca 0.22 1.21 0.00 0.00 0.02 0.00 0.00 54.13 55.58 1n3k s LEU 99 Cb 0.19 -2.85 0.00 0.00 0.02 0.00 0.00 46.19 43.55 1n3k s LEU 99 CO 0.55 0.28 0.00 0.35 0.02 0.00 0.00 176.35 177.54 1n3k n THR 100 N 1.78 0.00 -3.02 5.49 -2.24 -1.26 -4.93 114.28 110.10 1n3k n THR 100 Ca -0.11 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.23 1n3k n THR 100 Cb 0.51 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.71 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 1.77 3.43 -0.73 -0.78 1.81 -1.26 -4.94 118.95 118.25 1n3k s ARG 101 Ca 0.00 -1.69 0.04 0.00 -1.72 0.00 0.00 55.73 52.37 1n3k s ARG 101 Cb 0.00 -4.62 0.20 0.00 -0.45 0.00 0.00 34.95 30.08 1n3k s ARG 101 CO 0.00 -1.65 0.62 -0.89 -0.68 0.00 0.00 175.30 172.70 1n3k n ILE 102 N 5.29 2.11 0.31 1.52 -0.00 -1.26 -4.91 119.36 122.43 1n3k n ILE 102 Ca 0.12 -5.02 0.20 0.00 -0.00 0.00 0.00 62.75 58.05 1n3k n ILE 102 Cb 0.47 -2.19 1.06 0.00 -0.00 0.00 0.00 39.64 38.98 1n3k n ILE 102 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.55 178.10 1n3k h PRO 103 N 5.18 0.00 -0.04 0.38 0.13 -1.92 1.16 132.00 136.89 1n3k h PRO 103 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1n3k h PRO 103 Cb 0.73 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1n3k h PRO 103 CO 0.78 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 178.98 1n3k n SER 104 N -3.31 0.56 0.11 1.44 7.64 -1.26 -4.56 113.62 114.25 1n3k n SER 104 Ca -0.02 -1.40 0.00 0.00 1.01 0.00 0.00 58.87 58.46 1n3k n SER 104 Cb 0.15 -0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.32 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1n3k n ALA 105 N -0.47 1.98 -2.46 -0.43 0.00 0.36 -5.09 120.51 114.39 1n3k n ALA 105 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.21 1n3k n ALA 105 Cb 0.17 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.57 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 -1.62 4.51 -0.24 0.00 -0.14 0.37 -5.03 119.74 117.60 1n3k s LYS 106 Ca 0.00 1.10 -0.22 0.00 -1.36 0.00 0.00 55.97 55.50 1n3k s LYS 106 Cb 0.00 -3.39 -0.02 0.00 -1.68 0.00 0.00 37.83 32.75 1n3k s LYS 106 CO 0.00 0.21 0.68 0.15 -0.76 0.00 0.00 175.35 175.64 1n3k s LYS 107 N 0.17 4.16 1.00 1.68 1.02 -1.26 -3.54 119.74 122.97 1n3k s LYS 107 Ca 0.40 0.68 -0.11 0.00 0.02 0.00 0.00 55.97 56.95 1n3k s LYS 107 Cb -0.20 -3.63 0.19 0.00 -0.52 0.00 0.00 37.83 33.67 1n3k s LYS 107 CO 0.23 -0.40 1.09 1.52 -0.92 0.00 0.00 175.35 176.87 1n3k s TYR 108 N 2.44 1.71 -1.25 3.18 1.13 -1.26 -4.96 117.35 118.34 1n3k s TYR 108 Ca 0.29 1.42 0.18 0.00 -1.41 0.00 0.00 57.07 57.55 1n3k s TYR 108 Cb -0.16 -3.20 0.61 0.00 -1.10 0.00 0.00 41.96 38.12 1n3k s TYR 108 CO 0.09 -3.10 1.52 1.63 -2.51 0.00 0.00 175.55 173.17 1n3k n LYS 109 N -4.40 3.24 0.27 -3.49 5.02 -1.26 -4.31 118.16 113.22 1n3k n LYS 109 Ca 0.07 -2.67 0.10 0.00 -2.02 0.00 0.00 58.31 53.79 1n3k n LYS 109 Cb 0.54 -1.68 0.73 0.00 -0.02 0.00 0.00 35.03 34.59 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 3.58 0.00 -3.58 4.39 3.32 -2.04 -3.40 116.42 118.69 1n3k h ASP 110 Ca 0.00 0.00 -0.52 0.00 0.02 0.00 0.00 57.03 56.53 1n3k h ASP 110 Cb 1.19 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.71 1n3k h ASP 110 CO 0.12 0.00 0.02 -0.63 -1.72 0.00 0.00 179.24 177.03 1n3k s ILE 111 N -4.93 4.75 -0.32 0.35 1.01 -1.26 -5.04 121.20 115.76 1n3k s ILE 111 Ca -0.05 0.86 -0.22 0.00 0.00 0.00 0.00 60.65 61.24 1n3k s ILE 111 Cb 0.16 -3.66 -0.00 0.00 0.01 0.00 0.00 42.46 38.97 1n3k s ILE 111 CO 0.63 -0.04 0.73 -0.63 0.00 0.00 0.00 174.94 175.63 1n3k s ILE 112 N -1.81 4.83 -0.59 2.92 -1.09 -1.26 -5.01 121.20 119.19 1n3k s ILE 112 Ca 0.49 1.00 -0.20 0.00 -2.23 0.00 0.00 60.65 59.70 1n3k s ILE 112 Cb -0.12 -4.11 0.08 0.00 -1.58 0.00 0.00 42.46 36.73 1n3k s ILE 112 CO 0.19 -0.26 0.75 -0.13 -1.23 0.00 0.00 174.94 174.27 1n3k s ARG 113 N 2.87 3.09 0.34 2.79 1.81 -1.26 -5.05 118.95 123.53 1n3k s ARG 113 Ca 0.30 -1.07 -0.25 0.00 -1.72 0.00 0.00 55.73 52.98 1n3k s ARG 113 Cb -0.14 -4.21 -0.10 0.00 -0.45 0.00 0.00 34.95 30.05 1n3k s ARG 113 CO 0.13 -1.53 0.94 -0.65 -0.68 0.00 0.00 175.30 173.51 1n3k s GLN 114 N 3.03 4.51 0.00 3.54 -0.21 -1.26 -4.93 119.66 124.34 1n3k s GLN 114 Ca 0.15 1.28 0.04 0.00 0.02 0.00 0.00 55.36 56.85 1n3k s GLN 114 Cb -0.21 -2.70 0.18 0.00 1.00 0.00 0.00 33.01 31.28 1n3k s GLN 114 CO 0.09 0.23 1.10 -2.30 -2.12 0.00 0.00 175.29 172.29 1n3k n PRO 115 N 0.36 0.01 -2.47 2.91 -0.02 -1.26 -4.43 135.00 130.10 1n3k n PRO 115 Ca 0.03 0.40 -0.40 0.00 -2.02 0.00 0.00 63.50 61.51 1n3k n PRO 115 Cb 0.51 -1.50 -0.03 0.00 -0.02 0.00 0.00 33.50 32.46 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 -2.93 6.10 -1.04 2.55 0.01 -1.26 -4.92 113.70 112.21 1n3k s SER 116 Ca 0.02 -0.68 -0.23 0.00 1.31 0.00 0.00 55.95 56.38 1n3k s SER 116 Cb 0.03 -2.56 0.02 0.00 0.21 0.00 0.00 66.02 63.72 1n3k s SER 116 CO 0.07 -1.85 1.63 -0.70 0.41 0.00 0.00 173.24 172.79 1n3k s GLU 117 N 5.73 3.35 0.55 12.44 -6.30 -1.26 -4.79 118.70 128.43 1n3k s GLU 117 Ca 0.44 -1.05 0.33 0.00 -2.50 0.00 0.00 54.97 52.18 1n3k s GLU 117 Cb -0.06 -5.31 1.58 0.00 0.00 0.00 0.00 34.13 30.34 1n3k s GLU 117 CO 0.07 -2.58 2.08 0.93 0.02 0.00 0.00 175.26 175.79 1n3k h GLU 118 N 9.83 0.00 0.12 4.30 5.08 -1.93 -1.67 114.58 130.31 1n3k h GLU 118 Ca 0.21 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.57 1n3k h GLU 118 Cb 0.99 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.24 1n3k h GLU 118 CO 1.37 0.07 -0.06 1.49 -1.00 0.00 0.00 179.01 180.89 1n3k h GLU 119 N 0.00 -0.15 -0.88 2.33 4.81 -2.03 -3.21 114.58 115.45 1n3k h GLU 119 Ca -0.00 0.01 -0.18 0.00 -0.13 0.00 0.00 59.36 59.06 1n3k h GLU 119 Cb 0.37 0.03 -0.11 0.00 0.63 0.00 0.00 28.75 29.67 1n3k h GLU 119 CO 0.01 0.33 0.23 0.44 -0.73 0.00 0.00 179.01 179.29 1n3k n ILE 120 N -4.89 2.08 1.32 2.32 -5.35 -1.19 -4.25 119.36 109.40 1n3k n ILE 120 Ca -0.08 -1.05 0.14 0.00 -0.27 0.00 0.00 62.75 61.49 1n3k n ILE 120 Cb 0.28 -0.53 0.72 0.00 -1.74 0.00 0.00 39.64 38.37 1n3k n ILE 120 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1n3k n ILE 121 N -0.12 0.02 0.56 7.28 0.13 -0.63 -3.30 119.36 123.30 1n3k n ILE 121 Ca 0.28 0.00 0.13 0.00 -1.10 0.00 0.00 62.75 62.07 1n3k n ILE 121 Cb 1.06 -0.51 0.41 0.00 -0.84 0.00 0.00 39.64 39.76 1n3k n ILE 121 CO 0.00 0.00 0.00 0.07 2.80 0.00 0.00 176.55 179.42 1n3k h LYS 122 N 0.00 0.00 0.00 9.51 2.10 -1.82 -3.19 116.57 123.16 1n3k h LYS 122 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1n3k h LYS 122 Cb 0.33 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.66 1n3k h LYS 122 CO 0.00 0.00 -0.59 -0.07 -2.00 0.00 0.00 179.45 176.79 1n3k h LEU 123 N 0.00 0.00 -9.86 7.07 3.38 -1.91 -3.47 115.31 110.53 1n3k h LEU 123 Ca 0.00 -0.03 -0.49 0.00 0.09 0.00 0.00 57.88 57.44 1n3k h LEU 123 Cb 0.68 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.44 1n3k h LEU 123 CO 0.00 0.02 0.43 0.00 0.09 0.00 0.00 178.44 178.98 1n3k s ALA 124 N -3.27 3.28 -1.03 1.53 0.00 -1.21 -5.00 121.76 116.06 1n3k s ALA 124 Ca 0.03 0.79 -0.03 0.00 0.00 0.00 0.00 51.96 52.75 1n3k s ALA 124 Cb 0.09 -3.29 0.30 0.00 0.00 0.00 0.00 23.12 20.22 1n3k s ALA 124 CO 0.73 -0.12 1.40 -0.35 0.00 0.00 0.00 175.76 177.42 1n3k n PRO 125 N 0.77 4.26 -2.36 0.00 -0.04 -1.26 -5.06 135.00 131.31 1n3k n PRO 125 Ca 0.01 -4.57 -0.34 0.00 -0.04 0.00 0.00 63.50 58.56 1n3k n PRO 125 Cb 0.47 -2.48 -0.01 0.00 -0.04 0.00 0.00 33.50 31.43 1n3k n PRO 125 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1n3k s PRO 126 N -2.76 3.57 0.30 0.54 0.04 -1.26 -4.98 135.00 130.45 1n3k s PRO 126 Ca 0.32 1.42 -0.30 0.00 0.04 0.00 0.00 61.00 62.48 1n3k s PRO 126 Cb 0.06 -2.05 -0.11 0.00 0.04 0.00 0.00 34.50 32.43 1n3k s PRO 126 CO 0.09 -0.64 1.57 -1.25 0.04 0.00 0.00 177.00 176.81 1n3k s PRO 127 N -3.39 4.13 0.40 0.56 0.04 -1.26 -5.00 135.00 130.47 1n3k s PRO 127 Ca 0.68 2.56 -0.06 0.00 0.04 0.00 0.00 61.00 64.22 1n3k s PRO 127 Cb -0.19 -3.02 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 1n3k s PRO 127 CO 0.25 -0.60 0.69 0.15 0.04 0.00 0.00 177.00 177.53 1n3k s LYS 128 N -0.75 3.62 0.36 4.56 1.02 -1.26 -5.06 119.74 122.22 1n3k s LYS 128 Ca 0.61 0.15 -0.26 0.00 0.02 0.00 0.00 55.97 56.49 1n3k s LYS 128 Cb -0.47 -2.48 -0.09 0.00 -0.52 0.00 0.00 37.83 34.27 1n3k s LYS 128 CO 0.50 -0.01 1.09 0.15 -0.92 0.00 0.00 175.35 176.16 1n3k s LYS 129 N -4.16 4.30 0.00 1.68 1.02 -1.26 -5.34 119.74 115.98 1n3k s LYS 129 Ca 0.47 1.69 0.31 0.00 0.02 0.00 0.00 55.97 58.45 1n3k s LYS 129 Cb -0.10 -2.80 1.69 0.00 -0.52 0.00 0.00 37.83 36.10 1n3k s LYS 129 CO 0.37 -0.06 2.10 0.00 -0.92 0.00 0.00 175.35 176.84