#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pwn s LYS 13 N 0.00 3.10 0.32 1.97 -0.14 -1.26 -5.22 119.74 118.52 2pwn s LYS 13 Ca 0.00 -1.02 -0.03 0.00 -1.36 0.00 0.00 55.97 53.56 2pwn s LYS 13 Cb 0.00 -2.76 -0.04 0.00 -1.68 0.00 0.00 37.83 33.34 2pwn s LYS 13 CO 0.00 0.14 0.56 0.45 -0.76 0.00 0.00 175.35 175.74 2pwn s SER 15 N -4.10 6.37 0.15 2.83 0.15 -1.26 -5.27 113.70 112.58 2pwn s SER 15 Ca 0.42 0.63 0.27 0.00 0.70 0.00 0.00 55.95 57.96 2pwn s SER 15 Cb -0.09 -2.11 0.90 0.00 -1.71 0.00 0.00 66.02 63.01 2pwn s SER 15 CO 0.30 -0.26 1.79 -1.54 1.20 0.00 0.00 173.24 174.73 2pwn n SER 16 N -1.34 0.60 -0.01 5.45 3.41 -1.26 -4.34 113.62 116.13 2pwn n SER 16 Ca -0.03 0.53 -0.09 0.00 -0.26 0.00 0.00 58.87 59.02 2pwn n SER 16 Cb 0.55 -0.67 -0.03 0.00 -0.26 0.00 0.00 64.21 63.79 2pwn n SER 16 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 2pwn h GLU 17 N 0.00 -0.09 -0.40 4.33 4.57 -2.02 0.36 114.58 121.33 2pwn h GLU 17 Ca 0.00 0.01 -0.04 0.00 -1.18 0.00 0.00 59.36 58.15 2pwn h GLU 17 Cb 0.68 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.27 2pwn h GLU 17 CO 0.00 -0.06 0.09 1.25 -1.18 0.00 0.00 179.01 179.11 2pwn h LEU 18 N -0.10 0.54 0.16 1.64 5.85 -2.00 -1.92 115.31 119.49 2pwn h LEU 18 Ca 0.08 -0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 2pwn h LEU 18 Cb 0.22 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.11 2pwn h LEU 18 CO -0.19 0.55 -0.08 0.15 -0.34 0.00 0.00 178.44 178.53 2pwn h PHE 19 N 0.58 -0.20 -0.38 1.25 3.57 -1.47 -0.90 116.94 119.40 2pwn h PHE 19 Ca 0.13 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.53 2pwn h PHE 19 Cb 0.23 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 39.02 2pwn h PHE 19 CO 0.01 0.00 -0.17 1.79 -2.23 0.00 0.00 178.31 177.71 2pwn h THR 20 N -0.36 1.26 -0.54 4.41 1.35 -0.82 -0.55 112.91 117.66 2pwn h THR 20 Ca -0.02 -1.22 -0.09 0.00 -0.55 0.00 0.00 66.41 64.53 2pwn h THR 20 Cb 0.29 1.15 -0.02 0.00 -1.73 0.00 0.00 68.15 67.84 2pwn h THR 20 CO 0.04 0.41 -0.01 -0.07 -0.25 0.00 0.00 175.52 175.63 2pwn h LEU 21 N 0.62 0.89 -0.37 3.87 3.38 -1.36 -1.11 115.31 121.24 2pwn h LEU 21 Ca 0.10 -0.24 -0.12 0.00 0.09 0.00 0.00 57.88 57.71 2pwn h LEU 21 Cb 0.63 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 2pwn h LEU 21 CO 0.04 0.96 -0.22 0.74 0.09 0.00 0.00 178.44 180.05 2pwn h THR 22 N 0.85 1.28 -0.72 0.22 2.02 -0.84 -1.43 112.91 114.29 2pwn h THR 22 Ca 0.16 -1.37 -0.00 0.00 0.77 0.00 0.00 66.41 65.96 2pwn h THR 22 Cb 0.52 1.37 -0.04 0.00 -1.74 0.00 0.00 68.15 68.26 2pwn h THR 22 CO 0.03 0.45 0.43 0.22 0.37 0.00 0.00 175.52 177.02 2pwn h TYR 23 N 0.59 0.94 -0.83 3.16 3.20 -0.99 -1.56 116.97 121.49 2pwn h TYR 23 Ca 0.08 0.00 0.01 0.00 3.14 0.00 0.00 58.73 61.96 2pwn h TYR 23 Cb 0.78 -0.31 -0.04 0.00 1.54 0.00 0.00 36.73 38.70 2pwn h TYR 23 CO 0.06 0.63 0.55 0.78 -1.64 0.00 0.00 178.16 178.54 2pwn h GLY 24 N 1.02 1.18 1.05 1.82 0.00 -0.87 -1.57 103.07 105.69 2pwn h GLY 24 Ca 0.26 -0.43 -0.04 0.00 0.00 0.00 0.00 47.33 47.12 2pwn h GLY 24 CO -0.05 0.41 0.34 0.00 0.00 0.00 0.00 176.54 177.24 2pwn h ALA 25 N 1.31 1.06 -0.06 3.60 0.00 -0.34 -0.76 119.26 124.08 2pwn h ALA 25 Ca 0.31 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 2pwn h ALA 25 Cb -0.10 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.37 2pwn h ALA 25 CO -0.08 0.67 0.03 1.25 0.00 0.00 0.00 179.25 181.12 2pwn h LEU 26 N 1.18 0.07 -0.58 0.00 5.85 -0.95 0.25 115.31 121.13 2pwn h LEU 26 Ca 0.27 -0.10 -0.02 0.00 0.84 0.00 0.00 57.88 58.87 2pwn h LEU 26 Cb 0.20 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.19 2pwn h LEU 26 CO -0.02 0.15 0.28 0.58 -0.34 0.00 0.00 178.44 179.08 2pwn h VAL 27 N -0.01 1.21 -0.76 1.05 2.07 -1.17 0.01 116.25 118.66 2pwn h VAL 27 Ca 0.02 -0.59 -0.00 0.00 0.82 0.00 0.00 66.70 66.94 2pwn h VAL 27 Cb 0.10 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.36 2pwn h VAL 27 CO -0.00 0.24 0.46 0.74 0.02 0.00 0.00 177.57 179.02 2pwn h THR 28 N 0.79 1.21 -0.47 2.57 2.02 -0.98 -1.11 112.91 116.94 2pwn h THR 28 Ca 0.20 -0.47 -0.04 0.00 0.77 0.00 0.00 66.41 66.87 2pwn h THR 28 Cb 0.12 0.16 -0.02 0.00 -1.74 0.00 0.00 68.15 66.67 2pwn h THR 28 CO -0.02 0.22 0.12 -0.61 0.37 0.00 0.00 175.52 175.60 2pwn h GLN 29 N 1.03 0.75 -0.23 6.66 5.75 -0.35 -2.47 115.11 126.25 2pwn h GLN 29 Ca 0.27 -0.18 -0.03 0.00 -0.15 0.00 0.00 58.65 58.57 2pwn h GLN 29 Cb -0.04 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.40 2pwn h GLN 29 CO -0.05 0.73 0.02 -0.07 -2.65 0.00 0.00 178.83 176.81 2pwn h LEU 30 N 0.63 0.30 -0.63 -2.39 3.38 -0.66 -0.87 115.31 115.05 2pwn h LEU 30 Ca 0.15 -0.04 -0.12 0.00 0.09 0.00 0.00 57.88 57.96 2pwn h LEU 30 Cb 0.32 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 2pwn h LEU 30 CO 0.00 0.34 -0.19 0.00 0.09 0.00 0.00 178.44 178.68 2pwn h LYS 32 N 0.77 0.73 -0.07 0.00 6.56 -0.98 -1.34 116.57 122.24 2pwn h LYS 32 Ca 0.11 -0.06 -0.09 0.00 -1.06 0.00 0.00 60.65 59.55 2pwn h LYS 32 Cb 0.73 -0.16 -0.01 0.00 -0.57 0.00 0.00 32.23 32.22 2pwn h LYS 32 CO 0.06 0.51 -0.39 -0.44 -2.06 0.00 0.00 179.45 177.13 2pwn h ASP 33 N 0.73 0.14 0.00 0.86 3.32 -0.81 -3.37 116.42 117.29 2pwn h ASP 33 Ca 0.20 -0.05 -0.13 0.00 0.02 0.00 0.00 57.03 57.06 2pwn h ASP 33 Cb -0.04 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 2pwn h ASP 33 CO -0.04 0.52 -1.48 -1.22 -1.72 0.00 0.00 179.24 175.31 2pwn n TYR 34 N -4.06 0.00 -3.39 4.55 4.01 -0.17 -5.00 117.16 113.11 2pwn n TYR 34 Ca -0.02 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.51 2pwn n TYR 34 Cb 0.44 -0.33 -0.02 0.00 -0.31 0.00 0.00 39.34 39.12 2pwn n TYR 34 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 2pwn n GLU 35 N -2.48 -2.50 -3.67 -0.72 4.71 -0.51 -4.90 120.64 110.57 2pwn n GLU 35 Ca -0.13 0.25 -0.10 0.00 -0.01 0.00 0.00 57.16 57.17 2pwn n GLU 35 Cb 0.69 -4.86 -0.11 0.00 -1.01 0.00 0.00 31.44 26.16 2pwn n GLU 35 CO 0.00 0.00 0.00 1.21 0.09 0.00 0.00 177.13 178.43 2pwn s ASN 36 N -2.62 -0.18 0.30 1.62 3.04 -1.26 -5.09 114.94 110.75 2pwn s ASN 36 Ca 0.38 0.87 0.03 0.00 0.04 0.00 0.00 52.86 54.18 2pwn s ASN 36 Cb -0.21 1.07 0.49 0.00 -1.54 0.00 0.00 41.25 41.05 2pwn s ASN 36 CO 0.47 -0.22 1.80 0.44 -3.04 0.00 0.00 177.10 176.55 2pwn h ASP 37 N 7.95 0.53 -0.02 -4.21 3.32 -1.94 -2.57 116.42 119.49 2pwn h ASP 37 Ca -0.20 -0.13 -0.06 0.00 0.02 0.00 0.00 57.03 56.66 2pwn h ASP 37 Cb 1.13 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 40.52 2pwn h ASP 37 CO 0.17 0.66 -0.13 -0.08 -1.72 0.00 0.00 179.24 178.14 2pwn h GLU 38 N 0.51 0.31 -0.33 3.56 4.57 -1.99 0.37 114.58 121.57 2pwn h GLU 38 Ca 0.10 -0.08 -0.13 0.00 -1.18 0.00 0.00 59.36 58.07 2pwn h GLU 38 Cb 0.47 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 29.01 2pwn h GLU 38 CO 0.03 0.45 -0.33 -0.44 -1.18 0.00 0.00 179.01 177.54 2pwn h ASP 39 N 0.29 0.77 -0.36 1.04 3.32 -1.88 -2.41 116.42 117.20 2pwn h ASP 39 Ca 0.06 -0.32 -0.05 0.00 0.02 0.00 0.00 57.03 56.74 2pwn h ASP 39 Cb 0.42 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.74 2pwn h ASP 39 CO 0.02 1.03 0.03 0.58 -1.72 0.00 0.00 179.24 179.18 2pwn h VAL 40 N 0.62 1.25 -0.56 -1.35 2.07 -1.01 -1.38 116.25 115.89 2pwn h VAL 40 Ca 0.07 -0.91 0.08 0.00 0.82 0.00 0.00 66.70 66.76 2pwn h VAL 40 Cb 0.85 1.15 -0.07 0.00 -1.52 0.00 0.00 31.29 31.71 2pwn h VAL 40 CO 0.07 0.30 0.19 0.78 0.02 0.00 0.00 177.57 178.94 2pwn h ASN 41 N 0.43 0.18 -0.53 0.57 2.35 -0.90 0.14 115.58 117.82 2pwn h ASN 41 Ca 0.10 0.07 -0.11 0.00 -0.55 0.00 0.00 56.30 55.81 2pwn h ASN 41 Cb 0.41 0.06 -0.02 0.00 0.05 0.00 0.00 38.32 38.83 2pwn h ASN 41 CO 0.01 0.12 -0.11 0.50 -1.65 0.00 0.00 177.43 176.30 2pwn h LYS 42 N 0.37 1.02 -0.37 0.81 1.63 -1.28 -1.67 116.57 117.07 2pwn h LYS 42 Ca 0.28 -0.38 -0.07 0.00 -0.85 0.00 0.00 60.65 59.63 2pwn h LYS 42 Cb 0.34 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 31.89 2pwn h LYS 42 CO -0.29 1.06 -0.06 0.37 -3.45 0.00 0.00 179.45 177.08 2pwn h GLN 43 N 0.91 0.70 -0.56 1.90 5.75 -0.61 -1.60 115.11 121.59 2pwn h GLN 43 Ca 0.14 -0.25 0.07 0.00 -0.15 0.00 0.00 58.65 58.46 2pwn h GLN 43 Cb 0.68 -0.05 -0.06 0.00 1.07 0.00 0.00 27.48 29.12 2pwn h GLN 43 CO 0.05 0.83 0.24 -0.07 -2.65 0.00 0.00 178.83 177.22 2pwn h LEU 44 N 0.50 0.28 -0.66 -2.39 3.38 -0.61 -2.80 115.31 113.00 2pwn h LEU 44 Ca 0.10 0.06 -0.03 0.00 0.09 0.00 0.00 57.88 58.10 2pwn h LEU 44 Cb 0.55 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 2pwn h LEU 44 CO 0.03 0.18 0.30 -0.78 0.09 0.00 0.00 178.44 178.26 2pwn h ASP 45 N 0.44 0.88 0.00 -0.43 3.58 -1.21 0.46 116.42 120.13 2pwn h ASP 45 Ca 0.27 -0.15 0.00 0.00 0.42 0.00 0.00 57.03 57.57 2pwn h ASP 45 Cb 0.27 -0.23 0.00 0.00 1.72 0.00 0.00 39.33 41.10 2pwn h ASP 45 CO -0.24 0.78 0.00 0.54 -2.88 0.00 0.00 179.24 177.43 2pwn n ARG 46 N -4.45 0.38 0.00 0.28 5.12 -0.61 -0.74 116.66 116.63 2pwn n ARG 46 Ca 0.05 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.97 2pwn n ARG 46 Cb 0.14 -1.25 0.00 0.00 -1.16 0.00 0.00 32.46 30.19 2pwn n ARG 46 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2pwn n GLY 48 N 0.57 0.00 0.22 -0.13 0.00 0.15 -1.97 105.19 104.03 2pwn n GLY 48 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 2pwn n GLY 48 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 2pwn h TYR 49 N 0.00 0.47 -0.19 1.61 5.03 -0.71 0.90 116.97 124.08 2pwn h TYR 49 Ca 0.00 0.02 -0.08 0.00 2.58 0.00 0.00 58.73 61.25 2pwn h TYR 49 Cb 0.00 -0.13 -0.01 0.00 1.55 0.00 0.00 36.73 38.14 2pwn h TYR 49 CO 0.00 0.21 -0.25 -0.91 -1.32 0.00 0.00 178.16 175.89 2pwn h ASN 50 N 0.50 0.35 -0.14 -2.11 2.35 -1.67 -1.89 115.58 112.96 2pwn h ASN 50 Ca 0.25 -0.11 -0.02 0.00 -0.55 0.00 0.00 56.30 55.88 2pwn h ASN 50 Cb 0.20 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.47 2pwn h ASN 50 CO -0.19 0.60 0.02 0.40 -1.65 0.00 0.00 177.43 176.60 2pwn h ILE 51 N 0.31 1.22 -0.96 2.81 2.04 -1.68 -3.26 117.51 118.00 2pwn h ILE 51 Ca 0.05 -0.71 0.03 0.00 1.00 0.00 0.00 64.86 65.23 2pwn h ILE 51 Cb 0.61 1.42 -0.05 0.00 -0.74 0.00 0.00 36.82 38.06 2pwn h ILE 51 CO 0.04 0.21 0.63 1.23 0.00 0.00 0.00 178.15 180.26 2pwn h GLY 52 N 0.01 1.38 2.00 5.37 0.00 -0.47 0.24 103.07 111.61 2pwn h GLY 52 Ca 0.04 -0.48 -0.03 0.00 0.00 0.00 0.00 47.33 46.86 2pwn h GLY 52 CO 0.00 0.43 -0.13 -0.39 0.00 0.00 0.00 176.54 176.46 2pwn h VAL 53 N 1.24 0.67 0.12 4.60 -1.51 -1.40 -1.96 116.25 118.00 2pwn h VAL 53 Ca 0.37 -0.54 -0.34 0.00 -1.23 0.00 0.00 66.70 64.97 2pwn h VAL 53 Cb -0.04 1.33 -0.01 0.00 -2.13 0.00 0.00 31.29 30.44 2pwn h VAL 53 CO -0.11 0.13 -1.79 0.03 -1.23 0.00 0.00 177.57 174.59 2pwn h ARG 54 N 0.00 0.25 -0.74 5.19 3.08 -1.40 -3.39 114.38 117.37 2pwn h ARG 54 Ca -0.00 -0.42 0.08 0.00 0.07 0.00 0.00 59.98 59.71 2pwn h ARG 54 Cb 0.32 0.16 -0.07 0.00 0.08 0.00 0.00 29.97 30.46 2pwn h ARG 54 CO 0.02 1.20 0.40 1.25 -1.07 0.00 0.00 179.97 181.77 2pwn h LEU 55 N -0.11 0.56 -1.34 3.04 5.85 -0.34 -2.55 115.31 120.42 2pwn h LEU 55 Ca -0.39 0.05 0.20 0.00 0.84 0.00 0.00 57.88 58.57 2pwn h LEU 55 Cb 1.91 -0.06 -0.08 0.00 0.37 0.00 0.00 40.66 42.81 2pwn h LEU 55 CO 0.06 0.33 0.61 -0.29 -0.34 0.00 0.00 178.44 178.80 2pwn h ILE 56 N 0.69 0.70 -0.30 4.05 6.09 -1.56 -0.93 117.51 126.25 2pwn h ILE 56 Ca 0.35 -0.19 -0.14 0.00 -1.37 0.00 0.00 64.86 63.52 2pwn h ILE 56 Cb 0.32 0.11 -0.01 0.00 0.47 0.00 0.00 36.82 37.71 2pwn h ILE 56 CO -0.24 0.10 -0.39 -0.33 -3.07 0.00 0.00 178.15 174.22 2pwn h GLU 57 N 0.54 0.70 -0.42 2.19 4.39 -1.67 0.49 114.58 120.80 2pwn h GLU 57 Ca 0.50 -0.36 -0.01 0.00 0.34 0.00 0.00 59.36 59.84 2pwn h GLU 57 Cb 1.06 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.70 2pwn h GLU 57 CO -0.24 0.97 0.22 0.22 -1.16 0.00 0.00 179.01 179.02 2pwn h ASP 58 N 0.58 0.54 0.14 1.42 3.58 -1.35 -2.82 116.42 118.52 2pwn h ASP 58 Ca 0.05 -0.10 -0.01 0.00 0.42 0.00 0.00 57.03 57.39 2pwn h ASP 58 Cb 0.92 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 41.83 2pwn h ASP 58 CO 0.08 0.49 -0.07 0.15 -2.88 0.00 0.00 179.24 177.01 2pwn h PHE 59 N 0.55 -0.18 -0.44 0.28 3.57 -0.76 -2.28 116.94 117.68 2pwn h PHE 59 Ca 0.15 -0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.72 2pwn h PHE 59 Cb 0.08 0.06 -0.02 0.00 2.79 0.00 0.00 35.95 38.85 2pwn h PHE 59 CO -0.02 -0.01 0.30 -0.07 -2.23 0.00 0.00 178.31 176.28 2pwn h LEU 60 N -0.32 0.25 -0.72 0.59 3.38 -0.97 0.35 115.31 117.86 2pwn h LEU 60 Ca -0.02 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 2pwn h LEU 60 Cb 0.25 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.95 2pwn h LEU 60 CO 0.03 0.16 -0.04 0.00 0.09 0.00 0.00 178.44 178.68 2pwn h ALA 61 N 1.77 0.99 -0.31 1.53 0.00 -1.21 -3.22 119.26 118.80 2pwn h ALA 61 Ca 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.07 2pwn h ALA 61 Cb 0.41 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2pwn h ALA 61 CO -0.04 0.05 0.00 0.54 0.00 0.00 0.00 179.25 179.80 2pwn n ARG 62 N -3.12 3.18 -4.25 0.00 1.74 0.02 -5.01 116.66 109.22 2pwn n ARG 62 Ca 0.02 -2.82 -0.16 0.00 -0.77 0.00 0.00 57.85 54.12 2pwn n ARG 62 Cb 0.43 -1.85 -0.09 0.00 -1.02 0.00 0.00 32.46 29.93 2pwn n ARG 62 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 2pwn s SER 63 N -1.70 0.93 -0.19 0.55 1.04 -0.66 -5.03 113.70 108.64 2pwn s SER 63 Ca 0.42 -1.55 0.15 0.00 0.48 0.00 0.00 55.95 55.46 2pwn s SER 63 Cb 0.33 0.44 0.46 0.00 0.10 0.00 0.00 66.02 67.35 2pwn s SER 63 CO 0.11 -0.92 1.36 0.59 0.98 0.00 0.00 173.24 175.35 2pwn n ASN 64 N -0.82 3.09 0.20 7.02 4.13 -1.26 -4.71 115.26 122.90 2pwn n ASN 64 Ca 0.04 -3.25 0.10 0.00 1.68 0.00 0.00 54.58 53.15 2pwn n ASN 64 Cb 0.65 -0.54 0.14 0.00 -1.54 0.00 0.00 39.78 38.49 2pwn n ASN 64 CO 0.00 0.00 0.00 -0.37 0.28 0.00 0.00 177.26 177.17 2pwn h VAL 65 N 1.15 0.15 0.00 2.41 -1.51 -1.96 -3.49 116.25 113.00 2pwn h VAL 65 Ca 0.05 -1.21 0.00 0.00 -1.23 0.00 0.00 66.70 64.31 2pwn h VAL 65 Cb 1.37 2.07 0.00 0.00 -2.13 0.00 0.00 31.29 32.60 2pwn h VAL 65 CO 0.20 0.08 0.00 0.61 -1.23 0.00 0.00 177.57 177.23 2pwn n GLY 66 N 1.12 3.11 2.56 5.19 0.00 -1.26 -3.87 105.19 112.05 2pwn n GLY 66 Ca 0.04 -0.31 -0.36 0.00 0.00 0.00 0.00 46.02 45.38 2pwn n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pwn n ARG 67 N 13.97 2.68 -3.63 1.61 5.12 -1.26 -5.01 116.66 130.14 2pwn n ARG 67 Ca 0.00 -3.30 -0.23 0.00 -1.93 0.00 0.00 57.85 52.38 2pwn n ARG 67 Cb 0.00 -2.26 -0.02 0.00 -1.16 0.00 0.00 32.46 29.03 2pwn n ARG 67 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2pwn n HIS 69 N -1.55 0.17 -3.68 0.00 1.44 -1.26 -5.01 115.22 105.33 2pwn n HIS 69 Ca -0.06 -2.04 -0.36 0.00 -2.01 0.00 0.00 57.72 53.25 2pwn n HIS 69 Cb 0.56 0.35 -0.07 0.00 0.12 0.00 0.00 29.99 30.94 2pwn n HIS 69 CO 0.00 0.00 0.00 0.34 -2.81 0.00 0.00 176.34 173.87 2pwn s ASP 70 N -2.91 6.32 0.10 4.39 2.15 -1.26 -5.01 116.67 120.45 2pwn s ASP 70 Ca 0.21 0.37 -0.12 0.00 0.43 0.00 0.00 52.55 53.44 2pwn s ASP 70 Cb 0.37 -2.12 -0.16 0.00 -0.30 0.00 0.00 42.92 40.71 2pwn s ASP 70 CO -0.06 0.18 1.29 0.15 -0.17 0.00 0.00 175.17 176.56 2pwn h PHE 71 N 6.42 1.03 -0.48 -5.34 3.57 -1.98 -0.35 116.94 119.81 2pwn h PHE 71 Ca -0.43 -0.48 -0.11 0.00 3.53 0.00 0.00 57.97 60.48 2pwn h PHE 71 Cb 1.17 -0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.74 2pwn h PHE 71 CO 0.61 1.31 -0.13 -0.09 -2.23 0.00 0.00 178.31 177.79 2pwn h ARG 72 N 0.49 0.94 -0.76 1.11 2.43 -1.95 -1.51 114.38 115.12 2pwn h ARG 72 Ca -0.07 -0.36 -0.02 0.00 -0.81 0.00 0.00 59.98 58.72 2pwn h ARG 72 Cb 1.47 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 30.94 2pwn h ARG 72 CO 0.17 1.03 0.42 1.49 -1.51 0.00 0.00 179.97 181.56 2pwn h GLU 73 N 0.79 1.07 -0.57 0.20 4.81 -1.98 -2.75 114.58 116.14 2pwn h GLU 73 Ca 0.12 -0.13 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2pwn h GLU 73 Cb 0.68 -0.21 -0.03 0.00 0.63 0.00 0.00 28.75 29.83 2pwn h GLU 73 CO 0.05 0.79 0.37 1.15 -0.73 0.00 0.00 179.01 180.64 2pwn h THR 74 N 1.06 1.15 -0.39 0.32 2.02 -0.72 0.10 112.91 116.45 2pwn h THR 74 Ca 0.27 -0.30 0.05 0.00 0.77 0.00 0.00 66.41 67.20 2pwn h THR 74 Cb 0.04 0.32 -0.05 0.00 -1.74 0.00 0.00 68.15 66.73 2pwn h THR 74 CO -0.04 0.15 0.12 0.00 0.37 0.00 0.00 175.52 176.12 2pwn h ALA 75 N 1.20 0.45 -0.48 6.16 0.00 -1.14 0.16 119.26 125.61 2pwn h ALA 75 Ca 0.21 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 2pwn h ALA 75 Cb -0.07 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2pwn h ALA 75 CO -0.04 -0.27 0.19 -0.44 0.00 0.00 0.00 179.25 178.69 2pwn h ASP 76 N 0.27 0.66 -0.17 0.00 3.32 -1.14 -1.79 116.42 117.57 2pwn h ASP 76 Ca 0.18 -0.17 -0.02 0.00 0.02 0.00 0.00 57.03 57.04 2pwn h ASP 76 Cb 0.18 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.55 2pwn h ASP 76 CO -0.20 0.65 0.03 0.58 -1.72 0.00 0.00 179.24 178.57 2pwn h VAL 77 N 0.63 1.22 -0.46 -1.35 2.07 -0.52 0.71 116.25 118.56 2pwn h VAL 77 Ca 0.16 -0.73 0.07 0.00 0.82 0.00 0.00 66.70 67.03 2pwn h VAL 77 Cb 0.19 1.38 -0.06 0.00 -1.52 0.00 0.00 31.29 31.28 2pwn h VAL 77 CO -0.01 0.22 0.10 0.40 0.02 0.00 0.00 177.57 178.30 2pwn h ILE 78 N 0.07 0.77 0.13 4.57 2.04 -0.64 -1.00 117.51 123.44 2pwn h ILE 78 Ca 0.05 -0.08 -0.30 0.00 1.00 0.00 0.00 64.86 65.53 2pwn h ILE 78 Cb 0.31 0.50 0.03 0.00 -0.74 0.00 0.00 36.82 36.92 2pwn h ILE 78 CO 0.00 0.04 -1.25 0.00 0.00 0.00 0.00 178.15 176.95 2pwn h ALA 79 N 1.35 0.02 0.00 1.87 0.00 -1.16 -0.37 119.26 120.96 2pwn h ALA 79 Ca 0.23 -0.79 0.00 0.00 0.00 0.00 0.00 54.91 54.34 2pwn h ALA 79 Cb 0.28 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.17 2pwn h ALA 79 CO -0.28 0.74 -1.78 1.63 0.00 0.00 0.00 179.25 179.56 2pwn n LYS 80 N -3.74 0.57 0.04 0.00 5.02 0.23 -3.91 118.16 116.36 2pwn n LYS 80 Ca -0.13 -0.14 -0.01 0.00 -2.02 0.00 0.00 58.31 56.01 2pwn n LYS 80 Cb 0.99 -1.55 -0.00 0.00 -0.02 0.00 0.00 35.03 34.46 2pwn n LYS 80 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2pwn n VAL 81 N -2.20 1.23 -0.07 -0.18 0.31 -0.47 -4.63 118.33 112.31 2pwn n VAL 81 Ca -0.03 0.37 -0.12 0.00 -0.01 0.00 0.00 64.34 64.56 2pwn n VAL 81 Cb 0.54 -1.65 -0.05 0.00 -0.91 0.00 0.00 33.84 31.76 2pwn n VAL 81 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pwn h ALA 82 N -0.09 0.27 -0.69 3.52 0.00 -1.23 -3.00 119.26 118.05 2pwn h ALA 82 Ca -0.00 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 2pwn h ALA 82 Cb 0.12 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 2pwn h ALA 82 CO -0.00 0.03 0.37 0.74 0.00 0.00 0.00 179.25 180.38 2pwn h PHE 83 N 0.11 0.95 0.00 0.00 -1.00 -1.29 -0.69 116.94 115.03 2pwn h PHE 83 Ca 0.05 -0.03 0.00 0.00 2.81 0.00 0.00 57.97 60.81 2pwn h PHE 83 Cb 0.46 -0.30 0.00 0.00 3.61 0.00 0.00 35.95 39.71 2pwn h PHE 83 CO 0.05 0.68 0.00 1.17 -1.61 0.00 0.00 178.31 178.60 2pwn n LYS 84 N -4.50 0.04 0.00 1.51 4.81 -0.47 -0.95 118.16 118.60 2pwn n LYS 84 Ca 0.05 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.49 2pwn n LYS 84 Cb 0.10 -1.01 0.00 0.00 0.02 0.00 0.00 35.03 34.13 2pwn n LYS 84 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2pwn n TYR 86 N 0.26 0.00 -0.20 5.64 4.01 -0.26 -1.51 117.16 125.09 2pwn n TYR 86 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 2pwn n TYR 86 Cb 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.04 2pwn n TYR 86 CO 0.00 0.00 0.00 1.28 -0.46 0.00 0.00 176.86 177.68 2pwn n LEU 87 N -0.15 0.23 -0.72 7.72 4.77 -0.13 -5.03 117.00 123.68 2pwn n LEU 87 Ca 0.00 -0.38 -0.09 0.00 -0.03 0.00 0.00 56.01 55.51 2pwn n LEU 87 Cb 0.00 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.05 2pwn n LEU 87 CO 0.00 0.06 -0.09 0.61 -1.33 0.00 0.00 177.39 176.64 2pwn n GLY 88 N 0.30 0.98 3.26 -0.72 0.00 -0.57 -5.00 105.19 103.45 2pwn n GLY 88 Ca 0.00 -0.62 -0.15 0.00 0.00 0.00 0.00 46.02 45.26 2pwn n GLY 88 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2pwn s ILE 89 N -2.35 1.04 -0.31 -0.61 -4.36 -1.19 -4.91 121.20 108.51 2pwn s ILE 89 Ca 0.00 -2.04 0.01 0.00 -0.26 0.00 0.00 60.65 58.37 2pwn s ILE 89 Cb 0.00 -2.00 0.09 0.00 1.25 0.00 0.00 42.46 41.81 2pwn s ILE 89 CO 0.00 -0.61 0.05 -0.89 0.24 0.00 0.00 174.94 173.73 2pwn s THR 90 N -3.41 1.47 0.63 8.37 2.01 -1.26 -1.37 115.64 122.07 2pwn s THR 90 Ca 0.20 -1.68 -0.16 0.00 0.31 0.00 0.00 61.69 60.36 2pwn s THR 90 Cb 0.04 -2.03 -0.01 0.00 0.01 0.00 0.00 72.50 70.50 2pwn s THR 90 CO 0.03 -0.54 1.10 -2.16 -0.69 0.00 0.00 174.62 172.35 2pwn s PRO 91 N 1.34 2.97 0.40 4.92 0.04 -1.25 -5.01 135.00 138.40 2pwn s PRO 91 Ca 0.07 1.36 -0.18 0.00 0.04 0.00 0.00 61.00 62.30 2pwn s PRO 91 Cb -0.18 -1.97 -0.10 0.00 0.04 0.00 0.00 34.50 32.29 2pwn s PRO 91 CO -0.16 -1.11 0.87 -1.12 0.04 0.00 0.00 177.00 175.52 2pwn s SER 92 N -2.56 6.83 -0.18 6.66 0.01 -0.75 -4.76 113.70 118.94 2pwn s SER 92 Ca 0.67 1.51 -0.05 0.00 1.31 0.00 0.00 55.95 59.38 2pwn s SER 92 Cb -0.20 -2.47 -0.03 0.00 0.21 0.00 0.00 66.02 63.54 2pwn s SER 92 CO 0.39 -0.33 -0.00 -0.63 0.41 0.00 0.00 173.24 173.08 2pwn s ILE 93 N -2.17 4.06 0.28 1.44 1.01 -1.26 -0.99 121.20 123.57 2pwn s ILE 93 Ca 0.58 -0.29 -0.07 0.00 0.00 0.00 0.00 60.65 60.87 2pwn s ILE 93 Cb -0.10 -2.82 0.03 0.00 0.01 0.00 0.00 42.46 39.59 2pwn s ILE 93 CO 0.17 0.45 0.50 1.07 0.00 0.00 0.00 174.94 177.14 2pwn n THR 94 N 3.89 0.00 -4.09 2.92 5.66 -0.20 -4.98 114.28 117.48 2pwn n THR 94 Ca -0.17 -0.93 -0.39 0.00 -3.05 0.00 0.00 64.05 59.51 2pwn n THR 94 Cb 0.52 0.75 -0.01 0.00 -1.55 0.00 0.00 70.33 70.04 2pwn n THR 94 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 2pwn n ASN 95 N -1.52 -2.52 -4.76 1.09 5.15 -1.26 -0.27 115.26 111.18 2pwn n ASN 95 Ca -0.04 -1.24 -0.41 0.00 -0.60 0.00 0.00 54.58 52.28 2pwn n ASN 95 Cb 0.43 -1.94 -0.01 0.00 -0.53 0.00 0.00 39.78 37.73 2pwn n ASN 95 CO 0.00 0.00 0.00 0.26 1.40 0.00 0.00 177.26 178.92 2pwn s TRP 96 N -3.80 2.73 0.70 1.20 0.52 -1.26 -4.28 118.94 114.76 2pwn s TRP 96 Ca 0.32 0.91 -0.14 0.00 0.02 0.00 0.00 56.10 57.21 2pwn s TRP 96 Cb -0.16 -4.03 0.02 0.00 -1.15 0.00 0.00 33.47 28.15 2pwn s TRP 96 CO 0.96 -3.34 1.12 -1.54 0.02 0.00 0.00 176.95 174.18 2pwn s SER 97 N 0.30 4.75 0.22 2.95 1.04 -0.31 -4.93 113.70 117.72 2pwn s SER 97 Ca 0.60 2.04 -0.09 0.00 0.48 0.00 0.00 55.95 58.98 2pwn s SER 97 Cb -0.47 -2.55 0.32 0.00 0.10 0.00 0.00 66.02 63.42 2pwn s SER 97 CO 0.52 -1.87 1.72 -0.65 0.98 0.00 0.00 173.24 173.93 2pwn h PRO 98 N -0.31 0.31 0.00 4.02 0.11 -1.94 -1.52 132.00 132.66 2pwn h PRO 98 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.63 2pwn h PRO 98 Cb 1.25 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.29 2pwn h PRO 98 CO 0.52 0.20 0.00 0.00 -0.21 0.00 0.00 178.00 178.52 2pwn h ALA 99 N 1.48 1.00 -0.12 -0.75 0.00 -1.97 -3.46 119.26 115.44 2pwn h ALA 99 Ca 0.33 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.19 2pwn h ALA 99 Cb 0.48 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 2pwn h ALA 99 CO -0.39 0.00 -0.05 0.41 0.00 0.00 0.00 179.25 179.23 2pwn n GLY 100 N -0.41 0.58 0.68 0.00 0.00 -0.57 -4.93 105.19 100.54 2pwn n GLY 100 Ca 0.01 -0.78 0.08 0.00 0.00 0.00 0.00 46.02 45.33 2pwn n GLY 100 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2pwn n ASP 101 N 1.23 2.45 -3.87 1.61 5.75 -1.26 -4.84 116.55 117.62 2pwn n ASP 101 Ca -0.02 -1.71 -0.12 0.00 -0.01 0.00 0.00 54.79 52.93 2pwn n ASP 101 Cb 0.09 -0.02 -0.13 0.00 -1.03 0.00 0.00 41.12 40.03 2pwn n ASP 101 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 2pwn s GLU 102 N -1.35 0.12 0.23 0.11 2.02 -1.26 -0.63 118.70 117.93 2pwn s GLU 102 Ca 0.20 -0.03 -0.06 0.00 0.02 0.00 0.00 54.97 55.11 2pwn s GLU 102 Cb 0.14 0.05 -0.02 0.00 0.10 0.00 0.00 34.13 34.40 2pwn s GLU 102 CO 0.21 -0.02 0.30 -0.59 0.02 0.00 0.00 175.26 175.18 2pwn s PHE 103 N -0.22 0.82 0.04 1.61 -0.71 -1.26 -1.16 117.98 117.10 2pwn s PHE 103 Ca -0.03 -1.10 0.09 0.00 -1.04 0.00 0.00 56.93 54.86 2pwn s PHE 103 Cb -0.02 -0.21 -0.03 0.00 -1.21 0.00 0.00 43.02 41.55 2pwn s PHE 103 CO 0.00 -0.82 -0.25 -1.12 -1.34 0.00 0.00 175.22 171.68 2pwn s SER 104 N -3.11 3.04 -0.28 1.98 0.01 0.63 -4.48 113.70 111.50 2pwn s SER 104 Ca 0.31 -0.57 -0.13 0.00 1.31 0.00 0.00 55.95 56.88 2pwn s SER 104 Cb 0.03 -0.28 -0.04 0.00 0.21 0.00 0.00 66.02 65.94 2pwn s SER 104 CO 0.11 0.25 0.27 -0.76 0.41 0.00 0.00 173.24 173.52 2pwn s LEU 105 N -1.17 4.04 -0.20 2.44 1.43 -0.02 -1.03 118.68 124.17 2pwn s LEU 105 Ca 0.11 0.10 -0.06 0.00 -1.03 0.00 0.00 54.13 53.25 2pwn s LEU 105 Cb -0.10 -2.25 -0.03 0.00 0.03 0.00 0.00 46.19 43.85 2pwn s LEU 105 CO 0.02 -0.11 0.02 -0.63 0.23 0.00 0.00 176.35 175.88 2pwn s ILE 106 N 1.89 4.19 0.04 -0.59 -1.09 -0.16 -1.05 121.20 124.43 2pwn s ILE 106 Ca 0.10 -0.23 0.08 0.00 -2.23 0.00 0.00 60.65 58.37 2pwn s ILE 106 Cb -0.16 -2.90 -0.03 0.00 -1.58 0.00 0.00 42.46 37.79 2pwn s ILE 106 CO 0.11 0.43 -0.23 -0.76 -1.23 0.00 0.00 174.94 173.26 2pwn s LEU 107 N 0.88 2.37 0.02 2.97 1.43 0.12 -1.80 118.68 124.67 2pwn s LEU 107 Ca 0.02 -0.52 0.28 0.00 -1.03 0.00 0.00 54.13 52.87 2pwn s LEU 107 Cb -0.14 -1.39 1.02 0.00 0.03 0.00 0.00 46.19 45.71 2pwn s LEU 107 CO 0.02 0.26 1.79 -0.62 0.23 0.00 0.00 176.35 178.02 2pwn n GLU 108 N 1.66 0.03 -1.28 1.70 4.71 -1.26 -0.44 120.64 125.76 2pwn n GLU 108 Ca -0.17 0.02 0.00 0.00 -0.01 0.00 0.00 57.16 57.00 2pwn n GLU 108 Cb 0.52 -1.53 0.00 0.00 -1.01 0.00 0.00 31.44 29.42 2pwn n GLU 108 CO 0.00 0.00 0.00 0.27 0.09 0.00 0.00 177.13 177.49 2pwn n ASN 109 N -1.58 0.00 -4.66 1.62 0.23 -1.26 -4.71 115.26 104.90 2pwn n ASN 109 Ca 0.06 -0.64 -0.38 0.00 -0.53 0.00 0.00 54.58 53.09 2pwn n ASN 109 Cb 0.35 0.00 -0.08 0.00 -2.08 0.00 0.00 39.78 37.97 2pwn n ASN 109 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 2pwn s ASN 110 N -0.28 6.37 0.10 0.53 3.84 -1.26 -4.43 114.94 119.80 2pwn s ASN 110 Ca 0.00 0.43 -0.30 0.00 0.21 0.00 0.00 52.86 53.20 2pwn s ASN 110 Cb 0.00 -2.21 -0.13 0.00 -0.55 0.00 0.00 41.25 38.36 2pwn s ASN 110 CO 0.00 -0.07 1.62 1.55 -2.79 0.00 0.00 177.10 177.40 2pwn h PRO 111 N 7.49 -0.67 0.00 0.43 0.13 -2.00 -2.64 132.00 134.75 2pwn h PRO 111 Ca -0.36 0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 2pwn h PRO 111 Cb 1.16 0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.44 2pwn h PRO 111 CO 0.70 -0.44 0.00 1.28 -0.23 0.00 0.00 178.00 179.31 2pwn n LEU 112 N -5.45 0.00 -4.02 1.56 4.77 -1.26 -4.30 117.00 108.31 2pwn n LEU 112 Ca -0.09 0.00 -0.31 0.00 -0.03 0.00 0.00 56.01 55.58 2pwn n LEU 112 Cb 0.35 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.29 2pwn n LEU 112 CO 0.28 0.00 -0.37 -0.69 -1.33 0.00 0.00 177.39 175.27 2pwn s VAL 113 N -2.00 2.15 0.02 4.08 1.01 -1.00 -4.76 120.40 119.91 2pwn s VAL 113 Ca 0.05 -2.05 -0.06 0.00 0.00 0.00 0.00 61.98 59.92 2pwn s VAL 113 Cb 0.02 -2.49 -0.29 0.00 0.00 0.00 0.00 36.38 33.62 2pwn s VAL 113 CO 0.04 -0.41 0.92 0.44 0.00 0.00 0.00 175.10 176.08 2pwn h ASP 114 N 7.69 0.48 -3.60 3.32 3.32 -1.83 -3.44 116.42 122.37 2pwn h ASP 114 Ca -0.09 -0.61 -0.61 0.00 0.02 0.00 0.00 57.03 55.74 2pwn h ASP 114 Cb 1.03 -0.16 -0.39 0.00 0.22 0.00 0.00 39.33 40.04 2pwn h ASP 114 CO 0.50 1.50 -0.78 -0.36 -1.72 0.00 0.00 179.24 178.37 2pwn s PHE 115 N -2.62 2.48 0.49 4.55 0.08 -1.26 -5.18 117.98 116.51 2pwn s PHE 115 Ca -0.09 -1.89 -0.03 0.00 0.12 0.00 0.00 56.93 55.05 2pwn s PHE 115 Cb 0.06 -1.73 0.05 0.00 -0.57 0.00 0.00 43.02 40.83 2pwn s PHE 115 CO 0.87 -0.80 0.11 1.33 -0.10 0.00 0.00 175.22 176.63 2pwn n VAL 116 N 4.64 0.00 -0.02 -0.44 0.24 -1.26 -5.12 118.33 116.37 2pwn n VAL 116 Ca -0.09 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.21 2pwn n VAL 116 Cb 0.44 -0.12 0.00 0.00 -1.47 0.00 0.00 33.84 32.68 2pwn n VAL 116 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 2pwn n ASN 121 N 0.95 0.00 -2.67 -1.34 6.94 -1.26 -5.10 115.26 112.78 2pwn n ASN 121 Ca 0.02 -0.02 -0.09 0.00 -0.02 0.00 0.00 54.58 54.47 2pwn n ASN 121 Cb 0.08 0.00 0.03 0.00 -2.36 0.00 0.00 39.78 37.53 2pwn n ASN 121 CO 0.00 0.00 0.00 1.41 -1.03 0.00 0.00 177.26 177.64 2pwn n HIS 122 N 0.43 1.42 0.04 -2.53 -0.00 -1.26 -4.96 115.22 108.37 2pwn n HIS 122 Ca 0.00 -2.62 0.12 0.00 -0.00 0.00 0.00 57.72 55.22 2pwn n HIS 122 Cb 0.00 -0.31 0.58 0.00 -0.00 0.00 0.00 29.99 30.25 2pwn n HIS 122 CO 0.00 0.00 0.00 1.03 -0.00 0.00 0.00 176.34 177.37 2pwn h SER 123 N 2.83 0.18 1.19 0.41 0.87 -2.03 -1.89 113.55 115.12 2pwn h SER 123 Ca -0.06 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.50 2pwn h SER 123 Cb 1.20 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 2pwn h SER 123 CO 0.45 0.12 -0.43 0.00 -0.53 0.00 0.00 176.83 176.44 2pwn h ALA 124 N 1.79 0.73 -2.62 6.23 0.00 -1.97 -3.46 119.26 119.97 2pwn h ALA 124 Ca 0.18 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.57 2pwn h ALA 124 Cb 0.46 0.00 0.05 0.00 0.00 0.00 0.00 17.79 18.30 2pwn h ALA 124 CO -0.03 0.00 1.00 -1.17 0.00 0.00 0.00 179.25 179.04 2pwn s LEU 125 N -4.72 4.37 -0.79 0.00 2.96 -0.71 -4.74 118.68 115.05 2pwn s LEU 125 Ca 0.07 2.78 -0.14 0.00 -0.22 0.00 0.00 54.13 56.62 2pwn s LEU 125 Cb 0.11 -3.59 0.21 0.00 0.50 0.00 0.00 46.19 43.42 2pwn s LEU 125 CO 0.69 -0.94 0.72 -0.63 -1.32 0.00 0.00 176.35 174.88 2pwn s ILE 126 N 1.45 5.47 0.27 6.68 1.01 -1.26 -4.96 121.20 129.85 2pwn s ILE 126 Ca 0.74 -2.41 -0.01 0.00 0.00 0.00 0.00 60.65 58.98 2pwn s ILE 126 Cb -0.47 -4.40 0.25 0.00 0.01 0.00 0.00 42.46 37.85 2pwn s ILE 126 CO 0.32 -1.01 1.81 0.22 0.00 0.00 0.00 174.94 176.29 2pwn h TYR 127 N 7.84 0.97 -0.76 3.97 3.20 -1.96 -1.32 116.97 128.91 2pwn h TYR 127 Ca 0.06 0.03 -0.25 0.00 3.14 0.00 0.00 58.73 61.72 2pwn h TYR 127 Cb 1.04 -0.30 -0.15 0.00 1.54 0.00 0.00 36.73 38.87 2pwn h TYR 127 CO 0.99 0.34 0.31 0.43 -1.64 0.00 0.00 178.16 178.59 2pwn n SER 128 N -4.72 4.65 0.28 -2.11 7.64 -1.26 -4.63 113.62 113.47 2pwn n SER 128 Ca 0.17 -3.29 0.19 0.00 1.01 0.00 0.00 58.87 56.96 2pwn n SER 128 Cb 0.37 -0.75 0.98 0.00 -1.01 0.00 0.00 64.21 63.80 2pwn n SER 128 CO 0.00 0.00 0.00 -1.13 -3.01 0.00 0.00 175.04 170.90 2pwn h ASN 129 N 2.42 0.00 -1.00 6.43 -1.24 -1.60 -1.87 115.58 118.73 2pwn h ASN 129 Ca 0.31 0.00 0.16 0.00 0.71 0.00 0.00 56.30 57.48 2pwn h ASN 129 Cb 2.38 0.00 -0.10 0.00 0.73 0.00 0.00 38.32 41.33 2pwn h ASN 129 CO 0.77 0.00 0.61 0.25 -1.29 0.00 0.00 177.43 177.77 2pwn h LEU 130 N 0.00 0.84 -1.51 0.34 5.85 -1.82 -2.20 115.31 116.80 2pwn h LEU 130 Ca 0.00 0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 2pwn h LEU 130 Cb 0.09 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.02 2pwn h LEU 130 CO 0.00 0.36 0.18 -0.07 -0.34 0.00 0.00 178.44 178.57 2pwn h LEU 131 N 0.86 0.45 -0.86 2.25 3.38 -1.65 -1.57 115.31 118.16 2pwn h LEU 131 Ca 0.54 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.47 2pwn h LEU 131 Cb 0.72 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 41.31 2pwn h LEU 131 CO -0.33 0.39 0.51 0.00 0.09 0.00 0.00 178.44 179.09 2pwn h GLY 133 N 1.19 1.00 0.98 0.00 0.00 -1.38 -1.84 103.07 103.03 2pwn h GLY 133 Ca 0.31 -0.65 -0.01 0.00 0.00 0.00 0.00 47.33 46.98 2pwn h GLY 133 CO -0.06 0.61 0.28 -2.08 0.00 0.00 0.00 176.54 175.29 2pwn h VAL 134 N 0.83 1.17 -0.28 4.60 2.07 -1.06 0.16 116.25 123.74 2pwn h VAL 134 Ca 0.18 -0.41 -0.02 0.00 0.82 0.00 0.00 66.70 67.26 2pwn h VAL 134 Cb 0.39 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 2pwn h VAL 134 CO 0.01 0.17 0.09 -0.07 0.02 0.00 0.00 177.57 177.79 2pwn h LEU 135 N 0.65 0.41 -0.37 2.57 3.38 -1.28 -0.41 115.31 120.26 2pwn h LEU 135 Ca 0.17 -0.21 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 2pwn h LEU 135 Cb 0.04 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 2pwn h LEU 135 CO -0.03 0.51 0.04 -0.09 0.09 0.00 0.00 178.44 178.95 2pwn h ARG 136 N 0.29 0.62 -0.35 1.13 2.43 -1.11 -1.95 114.38 115.44 2pwn h ARG 136 Ca 0.09 -0.18 -0.02 0.00 -0.81 0.00 0.00 59.98 59.06 2pwn h ARG 136 Cb 0.24 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.71 2pwn h ARG 136 CO -0.00 0.70 0.14 0.78 -1.51 0.00 0.00 179.97 180.08 2pwn h GLY 137 N 0.46 0.57 0.98 2.80 0.00 -0.60 -1.46 103.07 105.82 2pwn h GLY 137 Ca 0.11 -0.31 -0.01 0.00 0.00 0.00 0.00 47.33 47.12 2pwn h GLY 137 CO 0.01 0.29 0.28 0.00 0.00 0.00 0.00 176.54 177.12 2pwn h ALA 138 N 0.99 0.67 0.00 3.60 0.00 -1.06 -3.05 119.26 120.41 2pwn h ALA 138 Ca 0.12 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 2pwn h ALA 138 Cb 0.18 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2pwn h ALA 138 CO -0.01 0.21 -0.56 -0.07 0.00 0.00 0.00 179.25 178.82 2pwn h LEU 139 N 0.70 0.00 -2.83 0.00 3.38 -1.27 -3.20 115.31 112.09 2pwn h LEU 139 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 2pwn h LEU 139 Cb 0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.82 2pwn h LEU 139 CO -0.03 0.56 0.00 1.21 0.09 0.00 0.00 178.44 180.28 2pwn n GLU 140 N -3.66 0.10 0.00 1.13 2.13 -0.56 -2.64 120.64 117.14 2pwn n GLU 140 Ca -0.01 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.81 2pwn n GLU 140 Cb 0.61 -1.45 0.00 0.00 0.27 0.00 0.00 31.44 30.87 2pwn n GLU 140 CO 0.00 0.00 0.00 1.33 -0.41 0.00 0.00 177.13 178.05 2pwn n VAL 142 N 1.39 0.00 -2.34 6.31 0.24 -1.21 -4.91 118.33 117.80 2pwn n VAL 142 Ca 0.00 0.00 -0.01 0.00 -2.04 0.00 0.00 64.34 62.29 2pwn n VAL 142 Cb 0.05 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.42 2pwn n VAL 142 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2pwn n GLN 143 N 0.00 -2.18 -3.65 7.34 1.13 -1.08 -4.84 117.38 114.10 2pwn n GLN 143 Ca 0.00 1.94 -0.04 0.00 -1.94 0.00 0.00 57.00 56.96 2pwn n GLN 143 Cb 0.00 -4.05 -0.06 0.00 0.11 0.00 0.00 30.24 26.24 2pwn n GLN 143 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2pwn s ALA 145 N -1.35 -1.75 0.06 -1.58 0.00 0.08 -1.42 121.76 115.79 2pwn s ALA 145 Ca 0.04 2.11 0.02 0.00 0.00 0.00 0.00 51.96 54.13 2pwn s ALA 145 Cb -0.01 -1.58 -0.03 0.00 0.00 0.00 0.00 23.12 21.50 2pwn s ALA 145 CO 0.53 -0.78 -0.08 0.08 0.00 0.00 0.00 175.76 175.50 2pwn s VAL 146 N 2.59 0.63 -0.12 0.00 1.01 -1.26 -0.83 120.40 122.42 2pwn s VAL 146 Ca -0.06 -1.31 0.00 0.00 0.00 0.00 0.00 61.98 60.62 2pwn s VAL 146 Cb -0.11 -0.91 -0.02 0.00 0.00 0.00 0.00 36.38 35.34 2pwn s VAL 146 CO -0.17 -0.49 -0.12 -1.83 0.00 0.00 0.00 175.10 172.49 2pwn s GLU 147 N -2.15 3.24 -0.07 2.72 1.03 0.12 -4.84 118.70 118.76 2pwn s GLU 147 Ca -0.04 -0.66 0.05 0.00 0.03 0.00 0.00 54.97 54.35 2pwn s GLU 147 Cb -0.06 -2.62 -0.00 0.00 -0.80 0.00 0.00 34.13 30.64 2pwn s GLU 147 CO -0.01 0.31 -0.21 0.00 -1.33 0.00 0.00 175.26 174.02 2pwn s ALA 148 N 0.10 1.90 -0.05 -0.84 0.00 -1.26 -0.87 121.76 120.75 2pwn s ALA 148 Ca -0.05 -0.86 -0.09 0.00 0.00 0.00 0.00 51.96 50.96 2pwn s ALA 148 Cb -0.15 -0.66 0.02 0.00 0.00 0.00 0.00 23.12 22.33 2pwn s ALA 148 CO 0.04 0.31 0.21 -1.59 0.00 0.00 0.00 175.76 174.74 2pwn s LYS 149 N 0.12 0.39 -0.07 0.00 -2.85 -0.50 -4.85 119.74 111.99 2pwn s LYS 149 Ca -0.09 0.01 -0.30 0.00 -1.00 0.00 0.00 55.97 54.59 2pwn s LYS 149 Cb -0.15 0.18 -0.04 0.00 -2.06 0.00 0.00 37.83 35.76 2pwn s LYS 149 CO 0.05 -0.08 1.41 -0.06 0.10 0.00 0.00 175.35 176.77 2pwn s PHE 150 N -0.58 2.65 -0.12 1.78 0.40 -1.26 -0.10 117.98 120.75 2pwn s PHE 150 Ca -0.07 0.74 0.11 0.00 -0.60 0.00 0.00 56.93 57.12 2pwn s PHE 150 Cb -0.04 -3.66 -0.16 0.00 0.51 0.00 0.00 43.02 39.66 2pwn s PHE 150 CO 0.01 -2.50 0.29 1.33 0.70 0.00 0.00 175.22 175.06 2pwn n VAL 151 N 5.10 0.00 -3.97 -0.44 0.24 -0.05 -4.94 118.33 114.27 2pwn n VAL 151 Ca 0.14 -0.26 -0.09 0.00 -2.04 0.00 0.00 64.34 62.10 2pwn n VAL 151 Cb 0.44 0.40 -0.11 0.00 -1.47 0.00 0.00 33.84 33.10 2pwn n VAL 151 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 2pwn s GLN 152 N -2.63 0.35 -0.12 7.34 -0.21 -1.16 -4.94 119.66 118.29 2pwn s GLN 152 Ca -0.02 -0.60 -0.05 0.00 0.02 0.00 0.00 55.36 54.71 2pwn s GLN 152 Cb 0.07 0.13 0.06 0.00 1.00 0.00 0.00 33.01 34.27 2pwn s GLN 152 CO 0.47 -0.06 0.24 0.34 -2.12 0.00 0.00 175.29 174.16 2pwn s ASP 153 N -1.51 0.37 0.53 5.90 -1.08 -1.21 -1.39 116.67 118.28 2pwn s ASP 153 Ca -0.15 0.54 0.21 0.00 -0.52 0.00 0.00 52.55 52.63 2pwn s ASP 153 Cb -0.09 0.60 1.37 0.00 -1.46 0.00 0.00 42.92 43.34 2pwn s ASP 153 CO -0.01 -0.23 2.09 0.71 0.52 0.00 0.00 175.17 178.24 2pwn h THR 154 N 6.27 0.84 0.00 1.71 1.35 -1.73 -0.87 112.91 120.48 2pwn h THR 154 Ca -0.16 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.69 2pwn h THR 154 Cb 1.12 0.88 -0.00 0.00 -1.73 0.00 0.00 68.15 68.42 2pwn h THR 154 CO 0.16 0.00 -0.03 -0.07 -0.25 0.00 0.00 175.52 175.33 2pwn h LEU 155 N 0.00 0.00 -3.15 3.87 3.38 -1.92 -1.02 115.31 116.47 2pwn h LEU 155 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 2pwn h LEU 155 Cb 0.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.20 2pwn h LEU 155 CO -0.00 0.03 0.00 0.29 0.09 0.00 0.00 178.44 178.85 2pwn n LYS 156 N -3.30 3.68 -0.75 1.13 4.76 -0.39 -4.94 118.16 118.35 2pwn n LYS 156 Ca -0.02 -2.86 0.00 0.00 -2.87 0.00 0.00 58.31 52.56 2pwn n LYS 156 Cb 0.17 -1.87 0.00 0.00 -1.84 0.00 0.00 35.03 31.49 2pwn n LYS 156 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2pwn n GLY 157 N 0.99 0.65 3.82 0.72 0.00 -0.39 -4.98 105.19 106.00 2pwn n GLY 157 Ca 0.25 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.97 2pwn n GLY 157 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2pwn s ASP 158 N -2.12 4.64 0.29 1.61 1.01 -0.84 -4.97 116.67 116.29 2pwn s ASP 158 Ca 0.00 1.29 0.15 0.00 0.71 0.00 0.00 52.55 54.70 2pwn s ASP 158 Cb 0.00 -2.03 0.29 0.00 1.01 0.00 0.00 42.92 42.19 2pwn s ASP 158 CO 0.00 -1.87 1.55 1.23 0.21 0.00 0.00 175.17 176.29 2pwn h GLY 159 N -1.02 0.00 -2.33 0.21 0.00 -1.93 -3.38 103.07 94.62 2pwn h GLY 159 Ca -0.47 0.00 -0.33 0.00 0.00 0.00 0.00 47.33 46.53 2pwn h GLY 159 CO 0.60 0.00 -0.59 -1.34 0.00 0.00 0.00 176.54 175.21 2pwn s VAL 160 N -3.23 0.15 -0.17 4.60 -7.23 -1.26 -4.95 120.40 108.32 2pwn s VAL 160 Ca 0.01 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.11 2pwn s VAL 160 Cb 0.10 -2.52 -0.04 0.00 0.56 0.00 0.00 36.38 34.47 2pwn s VAL 160 CO 0.73 0.00 0.07 -0.89 -0.31 0.00 0.00 175.10 174.70 2pwn s THR 161 N -3.87 4.84 -0.07 5.32 2.01 0.41 -3.24 115.64 121.04 2pwn s THR 161 Ca 0.38 -0.02 0.00 0.00 0.31 0.00 0.00 61.69 62.37 2pwn s THR 161 Cb 0.06 -3.16 0.02 0.00 0.01 0.00 0.00 72.50 69.43 2pwn s THR 161 CO 0.16 0.49 -0.05 -0.70 -0.69 0.00 0.00 174.62 173.83 2pwn s GLU 162 N 0.12 1.08 -0.23 4.92 2.12 -0.49 -0.70 118.70 125.53 2pwn s GLU 162 Ca 0.05 -0.13 -0.06 0.00 0.36 0.00 0.00 54.97 55.19 2pwn s GLU 162 Cb -0.12 -1.16 -0.03 0.00 0.26 0.00 0.00 34.13 33.08 2pwn s GLU 162 CO 0.00 -0.18 0.03 0.42 -0.54 0.00 0.00 175.26 175.00 2pwn s ILE 163 N 1.38 4.12 0.51 -3.70 1.01 -0.21 -0.87 121.20 123.44 2pwn s ILE 163 Ca -0.03 -0.24 0.01 0.00 0.00 0.00 0.00 60.65 60.38 2pwn s ILE 163 Cb -0.13 -2.90 0.10 0.00 0.01 0.00 0.00 42.46 39.54 2pwn s ILE 163 CO -0.03 0.38 0.70 -1.14 0.00 0.00 0.00 174.94 174.86 2pwn n ARG 164 N 4.60 0.16 0.00 2.79 3.00 0.85 -0.84 116.66 127.23 2pwn n ARG 164 Ca -0.17 -1.98 0.00 0.00 -0.00 0.00 0.00 57.85 55.70 2pwn n ARG 164 Cb 0.51 -0.45 0.00 0.00 0.00 0.00 0.00 32.46 32.53 2pwn n ARG 164 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.63 175.50 2pwn n ARG 166 N -2.28 0.00 -2.41 -0.14 0.63 -0.05 -1.41 116.66 111.00 2pwn n ARG 166 Ca 0.12 0.00 -0.43 0.00 -0.92 0.00 0.00 57.85 56.62 2pwn n ARG 166 Cb 0.42 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 33.31 2pwn n ARG 166 CO 0.00 0.00 0.00 0.12 -2.51 0.00 0.00 177.63 175.24 2pwn s PHE 167 N 0.00 2.81 -0.19 -0.14 5.36 0.20 -0.71 117.98 125.31 2pwn s PHE 167 Ca 0.00 0.98 -0.15 0.00 -0.96 0.00 0.00 56.93 56.80 2pwn s PHE 167 Cb 0.00 -3.53 -0.08 0.00 -0.34 0.00 0.00 43.02 39.07 2pwn s PHE 167 CO 0.00 -1.77 -0.24 -0.89 -1.46 0.00 0.00 175.22 170.86 2pwn n ILE 168 N 5.41 1.48 -3.45 3.12 5.41 -0.01 -4.93 119.36 126.40 2pwn n ILE 168 Ca 0.14 0.06 -0.13 0.00 1.00 0.00 0.00 62.75 63.82 2pwn n ILE 168 Cb 0.45 -2.25 -0.03 0.00 -0.71 0.00 0.00 39.64 37.10 2pwn n ILE 168 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2pwn s ARG 169 N -2.59 1.17 0.23 0.38 1.70 -1.09 -5.02 118.95 113.72 2pwn s ARG 169 Ca -0.26 -0.29 -0.30 0.00 -0.47 0.00 0.00 55.73 54.41 2pwn s ARG 169 Cb 0.05 0.54 -0.09 0.00 -0.57 0.00 0.00 34.95 34.89 2pwn s ARG 169 CO 0.40 -0.48 1.20 1.03 -1.08 0.00 0.00 175.30 176.37 2pwn s ARG 170 N -3.11 4.49 -0.30 3.89 3.00 -1.26 -0.74 118.95 124.92 2pwn s ARG 170 Ca -0.01 1.93 -0.15 0.00 0.00 0.00 0.00 55.73 57.50 2pwn s ARG 170 Cb -0.01 -3.20 -0.03 0.00 0.00 0.00 0.00 34.95 31.71 2pwn s ARG 170 CO -0.08 -0.06 0.38 0.42 0.00 0.00 0.00 175.30 175.96 2pwn s ILE 171 N -0.41 5.16 -0.98 1.52 1.01 -0.51 -4.89 121.20 122.10 2pwn s ILE 171 Ca 0.51 0.36 -0.15 0.00 0.00 0.00 0.00 60.65 61.38 2pwn s ILE 171 Cb -0.34 -3.76 0.19 0.00 0.01 0.00 0.00 42.46 38.57 2pwn s ILE 171 CO 0.40 0.04 1.07 -1.61 0.00 0.00 0.00 174.94 174.84 2pwn s GLU 172 N 2.07 3.80 0.00 2.79 0.41 -1.26 -4.83 118.70 121.68 2pwn s GLU 172 Ca 0.14 -2.39 0.20 0.00 -0.41 0.00 0.00 54.97 52.51 2pwn s GLU 172 Cb -0.16 -4.72 0.16 0.00 -1.78 0.00 0.00 34.13 27.63 2pwn s GLU 172 CO 0.11 -1.52 1.14 -0.25 -0.49 0.00 0.00 175.26 174.25