FMO DATABASE

FMODB ID: 8K43Y

Calculation Name: 2COG-B-Xray547

Preferred Name: Branched-chain-amino-acid transferase

Target Type: SINGLE PROTEIN

Ligand Name: pyridoxal-5'-phosphate | 4-methyl valeric acid

Ligand 3-letter code: PLP | 4MV

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2COG

Chain ID: B

ChEMBL ID: CHEMBL4679

UniProt ID: P54687

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5989981.064035
FMO2-HF: Nuclear repulsion	5846645.754417
FMO2-HF: Total energy	-143335.309618
FMO2-MP2: Total energy	-143751.527491

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:24:THR)

Summations of interaction energy for fragment #1(B:24:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-86.83	-79.636	15.496	-10.201	-12.486	-0.058

Interaction energy analysis for fragmet #1(B:24:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.897

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	26	LYS	1	0.950	0.969	2.135	36.577	40.632	4.277	-4.067	-4.264	-0.044
4	B	27	ALA	0	0.058	0.015	4.938	3.355	3.450	-0.001	-0.009	-0.085	0.000
45	B	68	TRP	0	-0.120	-0.081	2.442	-1.831	0.041	3.118	-2.427	-2.563	-0.022
46	B	69	GLU	-1	-0.874	-0.933	5.032	-31.561	-31.580	-0.001	-0.005	0.026	0.000
109	B	132	PHE	0	-0.019	-0.008	3.196	-10.987	-9.722	0.108	-0.471	-0.902	0.002
110	B	133	ASP	-1	-0.867	-0.949	2.111	-46.242	-46.954	7.960	-3.150	-4.098	0.005
111	B	134	LYS	1	0.906	0.954	3.746	27.867	28.089	0.025	0.019	-0.265	0.001
113	B	136	GLU	-1	-0.807	-0.890	3.408	-35.809	-35.393	0.010	-0.091	-0.335	0.000
5	B	28	LYS	1	0.839	0.897	7.852	32.513	32.513	0.000	0.000	0.000	0.000
6	B	29	ASP	-1	-0.865	-0.916	7.716	-32.048	-32.048	0.000	0.000	0.000	0.000
7	B	30	LEU	0	-0.027	-0.017	9.886	0.383	0.383	0.000	0.000	0.000	0.000
8	B	31	ILE	0	-0.017	0.006	11.568	1.737	1.737	0.000	0.000	0.000	0.000
9	B	32	VAL	0	-0.015	-0.011	14.607	0.085	0.085	0.000	0.000	0.000	0.000
10	B	33	THR	0	-0.042	-0.022	17.069	0.732	0.732	0.000	0.000	0.000	0.000
11	B	34	PRO	0	0.013	-0.002	20.104	-0.029	-0.029	0.000	0.000	0.000	0.000
12	B	35	ALA	0	0.005	-0.009	22.603	0.210	0.210	0.000	0.000	0.000	0.000
13	B	36	THR	0	-0.039	-0.021	25.045	0.178	0.178	0.000	0.000	0.000	0.000
14	B	37	ILE	0	-0.020	-0.014	28.550	0.387	0.387	0.000	0.000	0.000	0.000
15	B	38	LEU	0	-0.050	-0.009	26.114	-0.346	-0.346	0.000	0.000	0.000	0.000
16	B	39	LYS	1	0.824	0.894	26.125	11.472	11.472	0.000	0.000	0.000	0.000
17	B	40	GLU	-1	-0.915	-0.959	30.778	-8.993	-8.993	0.000	0.000	0.000	0.000
18	B	41	LYS	1	0.860	0.946	27.882	10.246	10.246	0.000	0.000	0.000	0.000
19	B	42	PRO	0	0.000	0.003	30.834	0.250	0.250	0.000	0.000	0.000	0.000
20	B	43	ASP	-1	-0.770	-0.884	33.919	-7.910	-7.910	0.000	0.000	0.000	0.000
21	B	44	PRO	0	-0.043	-0.032	33.245	-0.104	-0.104	0.000	0.000	0.000	0.000
22	B	45	ASN	0	-0.075	-0.051	34.581	-0.038	-0.038	0.000	0.000	0.000	0.000
23	B	46	ASN	0	-0.063	-0.028	37.035	-0.067	-0.067	0.000	0.000	0.000	0.000
24	B	47	LEU	0	-0.015	0.009	30.692	-0.096	-0.096	0.000	0.000	0.000	0.000
25	B	48	VAL	0	0.026	0.021	33.424	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	49	PHE	0	0.017	-0.004	25.666	-0.336	-0.336	0.000	0.000	0.000	0.000
27	B	50	GLY	0	-0.018	-0.005	26.687	0.050	0.050	0.000	0.000	0.000	0.000
28	B	51	THR	0	-0.048	-0.031	27.666	-0.120	-0.120	0.000	0.000	0.000	0.000
29	B	52	VAL	0	0.031	0.029	28.724	0.038	0.038	0.000	0.000	0.000	0.000
30	B	53	PHE	0	0.005	0.002	23.083	-0.427	-0.427	0.000	0.000	0.000	0.000
31	B	54	THR	0	-0.001	-0.012	21.831	0.364	0.364	0.000	0.000	0.000	0.000
32	B	55	ASP	-1	-0.755	-0.862	24.306	-10.954	-10.954	0.000	0.000	0.000	0.000
33	B	56	HIS	0	-0.022	-0.028	19.244	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	57	MET	0	-0.055	0.005	17.357	0.308	0.308	0.000	0.000	0.000	0.000
35	B	58	LEU	0	-0.001	0.018	9.881	-0.355	-0.355	0.000	0.000	0.000	0.000
36	B	59	THR	0	-0.034	-0.037	12.797	0.985	0.985	0.000	0.000	0.000	0.000
37	B	60	VAL	0	0.019	0.001	6.256	-0.497	-0.497	0.000	0.000	0.000	0.000
38	B	61	GLU	-1	-0.788	-0.889	9.474	-20.912	-20.912	0.000	0.000	0.000	0.000
39	B	62	TRP	0	-0.020	-0.016	5.466	-1.785	-1.785	0.000	0.000	0.000	0.000
40	B	63	SER	0	0.023	0.013	8.344	4.016	4.016	0.000	0.000	0.000	0.000
41	B	64	SER	0	-0.005	-0.012	8.487	-3.021	-3.021	0.000	0.000	0.000	0.000
42	B	65	GLU	-1	-0.942	-0.970	10.191	-23.667	-23.667	0.000	0.000	0.000	0.000
43	B	66	PHE	0	0.004	-0.002	9.005	0.841	0.841	0.000	0.000	0.000	0.000
44	B	67	GLY	0	-0.017	0.012	5.084	-4.973	-4.973	0.000	0.000	0.000	0.000
47	B	70	LYS	1	0.868	0.918	6.906	23.301	23.301	0.000	0.000	0.000	0.000
48	B	71	PRO	0	-0.036	0.000	7.107	1.864	1.864	0.000	0.000	0.000	0.000
49	B	72	HIS	0	-0.018	-0.014	9.401	2.690	2.690	0.000	0.000	0.000	0.000
50	B	73	ILE	0	0.001	0.006	13.149	0.038	0.038	0.000	0.000	0.000	0.000
51	B	74	LYS	1	0.908	0.960	15.350	17.980	17.980	0.000	0.000	0.000	0.000
52	B	75	PRO	0	0.049	0.019	18.768	0.022	0.022	0.000	0.000	0.000	0.000
53	B	76	LEU	0	-0.029	-0.013	21.364	-0.464	-0.464	0.000	0.000	0.000	0.000
54	B	77	GLN	0	-0.007	-0.020	20.114	0.017	0.017	0.000	0.000	0.000	0.000
55	B	78	ASN	0	0.028	0.009	22.018	-0.367	-0.367	0.000	0.000	0.000	0.000
56	B	79	LEU	0	0.003	0.006	17.597	-0.361	-0.361	0.000	0.000	0.000	0.000
57	B	80	SER	0	-0.016	-0.001	19.933	0.778	0.778	0.000	0.000	0.000	0.000
58	B	81	LEU	0	0.017	0.002	18.055	-0.879	-0.879	0.000	0.000	0.000	0.000
59	B	82	HIS	0	0.081	0.058	20.391	0.492	0.492	0.000	0.000	0.000	0.000
60	B	83	PRO	0	0.062	0.037	22.328	-0.288	-0.288	0.000	0.000	0.000	0.000
61	B	84	GLY	0	0.006	0.001	23.774	0.366	0.366	0.000	0.000	0.000	0.000
62	B	85	SER	0	-0.045	-0.038	19.342	-0.434	-0.434	0.000	0.000	0.000	0.000
63	B	86	SER	0	0.041	0.017	17.942	0.241	0.241	0.000	0.000	0.000	0.000
64	B	87	ALA	0	-0.015	0.000	18.028	0.524	0.524	0.000	0.000	0.000	0.000
65	B	88	LEU	0	-0.005	-0.003	19.997	0.501	0.501	0.000	0.000	0.000	0.000
66	B	89	HIS	1	0.764	0.877	23.089	12.581	12.581	0.000	0.000	0.000	0.000
67	B	90	TYR	0	-0.028	-0.046	22.306	0.508	0.508	0.000	0.000	0.000	0.000
68	B	91	ALA	0	0.041	0.033	22.072	-0.213	-0.213	0.000	0.000	0.000	0.000
69	B	92	VAL	0	-0.014	0.008	16.030	-0.371	-0.371	0.000	0.000	0.000	0.000
70	B	93	GLU	-1	-0.909	-0.969	16.619	-14.854	-14.854	0.000	0.000	0.000	0.000
71	B	94	LEU	0	-0.036	-0.002	13.168	0.616	0.616	0.000	0.000	0.000	0.000
72	B	95	PHE	0	-0.025	-0.011	16.357	-0.495	-0.495	0.000	0.000	0.000	0.000
73	B	96	GLU	-1	-0.755	-0.838	14.983	-15.355	-15.355	0.000	0.000	0.000	0.000
74	B	97	GLY	0	-0.027	-0.032	17.395	0.542	0.542	0.000	0.000	0.000	0.000
75	B	98	LEU	0	-0.030	0.015	15.938	0.323	0.323	0.000	0.000	0.000	0.000
76	B	99	LYS	1	0.912	0.957	20.145	10.796	10.796	0.000	0.000	0.000	0.000
77	B	100	ALA	0	0.013	0.026	20.842	-0.243	-0.243	0.000	0.000	0.000	0.000
78	B	101	PHE	0	0.020	-0.005	22.555	0.319	0.319	0.000	0.000	0.000	0.000
79	B	102	ARG	1	0.835	0.910	26.007	9.967	9.967	0.000	0.000	0.000	0.000
80	B	103	GLY	0	0.028	0.016	28.184	0.306	0.306	0.000	0.000	0.000	0.000
81	B	104	VAL	0	0.008	-0.011	30.053	0.138	0.138	0.000	0.000	0.000	0.000
82	B	105	ASP	-1	-0.797	-0.862	30.178	-9.691	-9.691	0.000	0.000	0.000	0.000
83	B	106	ASN	0	-0.015	-0.013	30.852	-0.183	-0.183	0.000	0.000	0.000	0.000
84	B	107	LYS	1	0.867	0.947	26.172	9.657	9.657	0.000	0.000	0.000	0.000
85	B	108	ILE	0	0.003	0.004	22.210	0.088	0.088	0.000	0.000	0.000	0.000
86	B	109	ARG	1	0.788	0.857	22.741	10.156	10.156	0.000	0.000	0.000	0.000
87	B	110	LEU	0	0.009	0.000	16.475	0.090	0.090	0.000	0.000	0.000	0.000
88	B	111	PHE	0	0.018	-0.005	20.554	0.004	0.004	0.000	0.000	0.000	0.000
89	B	112	GLN	0	0.018	-0.010	20.186	-0.833	-0.833	0.000	0.000	0.000	0.000
90	B	113	PRO	0	0.024	0.031	15.159	-0.485	-0.485	0.000	0.000	0.000	0.000
91	B	114	ASN	0	0.048	0.001	13.218	-1.839	-1.839	0.000	0.000	0.000	0.000
92	B	115	LEU	0	0.050	0.032	14.374	-0.758	-0.758	0.000	0.000	0.000	0.000
93	B	116	ASN	0	-0.031	-0.029	15.845	0.087	0.087	0.000	0.000	0.000	0.000
94	B	117	MET	0	0.008	0.010	10.396	-1.186	-1.186	0.000	0.000	0.000	0.000
95	B	118	ASP	-1	-0.874	-0.951	11.418	-21.072	-21.072	0.000	0.000	0.000	0.000
96	B	119	ARG	1	0.770	0.846	13.450	14.190	14.190	0.000	0.000	0.000	0.000
97	B	120	MET	0	0.013	0.019	11.330	0.055	0.055	0.000	0.000	0.000	0.000
98	B	121	TYR	0	0.000	-0.001	6.333	-0.867	-0.867	0.000	0.000	0.000	0.000
99	B	122	ARG	1	0.934	0.956	11.061	17.374	17.374	0.000	0.000	0.000	0.000
100	B	123	SER	0	0.031	0.004	14.237	0.808	0.808	0.000	0.000	0.000	0.000
101	B	124	ALA	0	-0.008	-0.004	10.610	0.502	0.502	0.000	0.000	0.000	0.000
102	B	125	VAL	0	-0.017	-0.008	11.239	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	126	ARG	1	0.786	0.863	13.276	14.917	14.917	0.000	0.000	0.000	0.000
104	B	127	ALA	0	0.027	0.013	14.843	0.752	0.752	0.000	0.000	0.000	0.000
105	B	128	THR	0	-0.074	-0.033	14.236	0.110	0.110	0.000	0.000	0.000	0.000
106	B	129	LEU	0	0.009	0.010	10.769	-0.869	-0.869	0.000	0.000	0.000	0.000
107	B	130	PRO	0	-0.050	-0.006	6.248	-0.159	-0.159	0.000	0.000	0.000	0.000
108	B	131	VAL	0	0.036	0.007	5.024	0.335	0.335	0.000	0.000	0.000	0.000
112	B	135	GLU	-1	-0.874	-0.923	6.803	-22.775	-22.775	0.000	0.000	0.000	0.000
114	B	137	LEU	0	-0.021	-0.008	5.528	1.833	1.833	0.000	0.000	0.000	0.000
115	B	138	LEU	0	0.017	0.014	7.049	2.009	2.009	0.000	0.000	0.000	0.000
116	B	139	GLU	-1	-0.839	-0.912	8.838	-19.170	-19.170	0.000	0.000	0.000	0.000
117	B	140	CYS	0	-0.078	-0.045	7.349	0.828	0.828	0.000	0.000	0.000	0.000
118	B	141	ILE	0	-0.025	-0.013	10.238	1.590	1.590	0.000	0.000	0.000	0.000
119	B	142	GLN	0	-0.018	-0.024	12.946	0.481	0.481	0.000	0.000	0.000	0.000
120	B	143	GLN	0	-0.009	-0.026	13.382	2.087	2.087	0.000	0.000	0.000	0.000
121	B	144	LEU	0	-0.029	-0.002	14.533	0.862	0.862	0.000	0.000	0.000	0.000
122	B	145	VAL	0	-0.014	-0.021	16.304	0.960	0.960	0.000	0.000	0.000	0.000
123	B	146	LYS	1	0.944	0.979	18.018	15.447	15.447	0.000	0.000	0.000	0.000
124	B	147	LEU	0	-0.045	-0.004	18.935	0.612	0.612	0.000	0.000	0.000	0.000
125	B	148	ASP	-1	-0.768	-0.857	20.467	-12.495	-12.495	0.000	0.000	0.000	0.000
126	B	149	GLN	0	-0.003	-0.007	22.470	0.676	0.676	0.000	0.000	0.000	0.000
127	B	150	GLU	-1	-0.799	-0.879	23.828	-9.864	-9.864	0.000	0.000	0.000	0.000
128	B	151	TRP	0	-0.070	-0.047	24.625	0.415	0.415	0.000	0.000	0.000	0.000
129	B	152	VAL	0	-0.038	-0.014	23.476	0.040	0.040	0.000	0.000	0.000	0.000
130	B	153	PRO	0	-0.004	0.019	26.274	0.240	0.240	0.000	0.000	0.000	0.000
131	B	154	TYR	0	-0.047	-0.062	30.012	0.038	0.038	0.000	0.000	0.000	0.000
132	B	155	SER	0	0.011	-0.003	32.320	0.330	0.330	0.000	0.000	0.000	0.000
133	B	156	THR	0	-0.011	-0.001	32.305	-0.233	-0.233	0.000	0.000	0.000	0.000
134	B	157	SER	0	-0.015	-0.001	33.897	0.045	0.045	0.000	0.000	0.000	0.000
135	B	158	ALA	0	-0.004	0.003	31.182	-0.041	-0.041	0.000	0.000	0.000	0.000
136	B	159	SER	0	-0.050	-0.008	26.052	-0.149	-0.149	0.000	0.000	0.000	0.000
137	B	160	LEU	0	0.037	0.009	21.756	0.122	0.122	0.000	0.000	0.000	0.000
138	B	161	TYR	0	0.000	0.014	22.050	-0.464	-0.464	0.000	0.000	0.000	0.000
139	B	162	ILE	0	0.020	0.012	16.363	-0.206	-0.206	0.000	0.000	0.000	0.000
140	B	163	ARG	1	0.894	0.939	18.335	13.904	13.904	0.000	0.000	0.000	0.000
141	B	164	PRO	0	0.031	0.011	12.799	-0.390	-0.390	0.000	0.000	0.000	0.000
142	B	165	THR	0	-0.028	-0.021	14.275	1.216	1.216	0.000	0.000	0.000	0.000
143	B	166	PHE	0	-0.012	-0.012	8.047	-1.135	-1.135	0.000	0.000	0.000	0.000
144	B	167	ILE	0	0.039	0.018	13.284	0.970	0.970	0.000	0.000	0.000	0.000
145	B	168	GLY	0	0.060	0.029	13.673	-1.418	-1.418	0.000	0.000	0.000	0.000
146	B	169	THR	0	-0.015	-0.030	14.272	0.998	0.998	0.000	0.000	0.000	0.000
147	B	170	GLU	-1	-0.758	-0.833	16.458	-16.684	-16.684	0.000	0.000	0.000	0.000
148	B	171	PRO	0	0.046	0.015	17.609	0.769	0.769	0.000	0.000	0.000	0.000
149	B	172	SER	0	-0.062	-0.047	20.816	0.922	0.922	0.000	0.000	0.000	0.000
150	B	173	LEU	0	0.055	0.016	22.428	-0.285	-0.285	0.000	0.000	0.000	0.000
151	B	174	GLY	0	-0.006	0.024	23.826	0.445	0.445	0.000	0.000	0.000	0.000
152	B	175	VAL	0	0.012	-0.001	22.747	-0.583	-0.583	0.000	0.000	0.000	0.000
153	B	176	LYS	1	0.847	0.938	18.942	15.749	15.749	0.000	0.000	0.000	0.000
154	B	177	LYS	1	0.940	0.977	11.321	24.023	24.023	0.000	0.000	0.000	0.000
155	B	178	PRO	0	-0.049	-0.015	13.355	0.334	0.334	0.000	0.000	0.000	0.000
156	B	179	THR	0	-0.030	-0.050	13.483	-1.438	-1.438	0.000	0.000	0.000	0.000
157	B	180	LYS	1	0.869	0.935	12.366	19.572	19.572	0.000	0.000	0.000	0.000
158	B	181	ALA	0	-0.032	-0.019	10.021	1.205	1.205	0.000	0.000	0.000	0.000
159	B	182	LEU	0	-0.004	0.015	10.967	-1.146	-1.146	0.000	0.000	0.000	0.000
160	B	183	LEU	0	-0.011	0.000	7.239	1.121	1.121	0.000	0.000	0.000	0.000
161	B	184	PHE	0	0.014	-0.007	10.760	-0.284	-0.284	0.000	0.000	0.000	0.000
162	B	185	VAL	0	-0.011	-0.011	12.221	0.068	0.068	0.000	0.000	0.000	0.000
163	B	186	LEU	0	0.012	0.017	14.952	0.292	0.292	0.000	0.000	0.000	0.000
164	B	187	LEU	0	0.031	0.011	17.891	-0.213	-0.213	0.000	0.000	0.000	0.000
165	B	188	SER	0	-0.018	-0.025	20.880	0.404	0.404	0.000	0.000	0.000	0.000
166	B	189	PRO	0	0.014	0.015	24.522	-0.082	-0.082	0.000	0.000	0.000	0.000
167	B	190	VAL	0	-0.021	-0.022	26.839	0.222	0.222	0.000	0.000	0.000	0.000
168	B	191	GLY	0	0.089	0.038	29.157	-0.063	-0.063	0.000	0.000	0.000	0.000
169	B	192	PRO	0	-0.008	0.007	31.200	-0.219	-0.219	0.000	0.000	0.000	0.000
170	B	193	TYR	0	-0.032	-0.032	29.883	-0.375	-0.375	0.000	0.000	0.000	0.000
171	B	194	PHE	0	-0.002	-0.009	32.652	0.209	0.209	0.000	0.000	0.000	0.000
172	B	195	SER	0	-0.003	-0.008	34.624	0.239	0.239	0.000	0.000	0.000	0.000
173	B	196	SER	0	0.029	0.043	36.511	0.297	0.297	0.000	0.000	0.000	0.000
174	B	197	GLY	0	0.015	0.003	35.979	-0.264	-0.264	0.000	0.000	0.000	0.000
175	B	198	THR	0	-0.009	-0.029	33.764	0.094	0.094	0.000	0.000	0.000	0.000
176	B	199	PHE	0	0.017	0.012	36.716	0.024	0.024	0.000	0.000	0.000	0.000
177	B	200	ASN	0	-0.061	-0.032	39.847	0.360	0.360	0.000	0.000	0.000	0.000
178	B	201	PRO	0	0.001	0.002	40.010	-0.186	-0.186	0.000	0.000	0.000	0.000
179	B	202	VAL	0	-0.060	-0.022	37.480	-0.066	-0.066	0.000	0.000	0.000	0.000
180	B	203	SER	0	0.023	0.009	40.779	0.102	0.102	0.000	0.000	0.000	0.000
181	B	204	LEU	0	-0.019	-0.030	38.192	-0.202	-0.202	0.000	0.000	0.000	0.000
182	B	205	TRP	0	0.068	0.029	40.682	0.103	0.103	0.000	0.000	0.000	0.000
183	B	206	ALA	0	0.016	0.012	40.614	-0.245	-0.245	0.000	0.000	0.000	0.000
184	B	207	ASN	0	-0.006	-0.008	41.350	0.232	0.232	0.000	0.000	0.000	0.000
185	B	208	PRO	0	0.016	0.012	41.055	-0.181	-0.181	0.000	0.000	0.000	0.000
186	B	209	LYS	1	0.874	0.960	41.460	7.105	7.105	0.000	0.000	0.000	0.000
187	B	210	TYR	0	-0.104	-0.087	37.216	-0.140	-0.140	0.000	0.000	0.000	0.000
188	B	211	VAL	0	0.022	0.020	34.012	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	212	ARG	1	0.801	0.903	26.708	10.565	10.565	0.000	0.000	0.000	0.000
190	B	213	ALA	0	-0.024	-0.013	28.948	-0.398	-0.398	0.000	0.000	0.000	0.000
191	B	214	TRP	0	0.052	0.025	29.416	0.290	0.290	0.000	0.000	0.000	0.000
192	B	215	LYS	1	0.836	0.901	30.082	9.063	9.063	0.000	0.000	0.000	0.000
193	B	216	GLY	0	0.011	0.006	28.287	0.176	0.176	0.000	0.000	0.000	0.000
194	B	217	GLY	0	-0.009	0.018	27.729	-0.144	-0.144	0.000	0.000	0.000	0.000
195	B	218	THR	0	-0.012	-0.047	21.608	-0.411	-0.411	0.000	0.000	0.000	0.000
196	B	219	GLY	0	0.080	0.042	23.644	-0.348	-0.348	0.000	0.000	0.000	0.000
197	B	220	ASP	-1	-0.740	-0.819	22.814	-13.160	-13.160	0.000	0.000	0.000	0.000
198	B	221	CYS	0	-0.038	-0.020	19.280	-0.794	-0.794	0.000	0.000	0.000	0.000
199	B	222	LYS	1	0.875	0.943	18.407	13.782	13.782	0.000	0.000	0.000	0.000
200	B	223	MET	0	0.031	0.018	18.275	-0.492	-0.492	0.000	0.000	0.000	0.000
201	B	224	GLY	0	0.016	0.011	20.181	0.649	0.649	0.000	0.000	0.000	0.000
202	B	225	GLY	0	0.049	0.012	22.227	0.580	0.580	0.000	0.000	0.000	0.000
203	B	226	ASN	0	-0.066	-0.036	23.616	0.761	0.761	0.000	0.000	0.000	0.000
204	B	227	TYR	0	0.001	0.010	22.987	0.407	0.407	0.000	0.000	0.000	0.000
205	B	228	GLY	0	0.037	0.034	26.728	0.391	0.391	0.000	0.000	0.000	0.000
206	B	229	SER	0	-0.015	-0.021	28.546	0.385	0.385	0.000	0.000	0.000	0.000
207	B	230	SER	0	-0.081	-0.048	30.370	0.323	0.323	0.000	0.000	0.000	0.000
208	B	231	LEU	0	0.013	-0.005	30.370	0.262	0.262	0.000	0.000	0.000	0.000
209	B	232	PHE	0	-0.019	0.006	33.744	0.162	0.162	0.000	0.000	0.000	0.000
210	B	233	ALA	0	0.056	0.022	36.678	0.184	0.184	0.000	0.000	0.000	0.000
211	B	234	GLN	0	0.011	-0.004	34.197	0.210	0.210	0.000	0.000	0.000	0.000
212	B	235	CYS	0	-0.077	-0.043	36.934	0.147	0.147	0.000	0.000	0.000	0.000
213	B	236	GLU	-1	-0.751	-0.863	39.227	-7.145	-7.145	0.000	0.000	0.000	0.000
214	B	237	ALA	0	0.019	0.016	39.336	0.167	0.167	0.000	0.000	0.000	0.000
215	B	238	VAL	0	-0.047	-0.016	38.823	0.132	0.132	0.000	0.000	0.000	0.000
216	B	239	ASP	-1	-0.915	-0.961	41.892	-6.836	-6.836	0.000	0.000	0.000	0.000
217	B	240	ASN	0	-0.054	-0.024	44.517	0.326	0.326	0.000	0.000	0.000	0.000
218	B	241	GLY	0	-0.005	0.005	45.331	0.067	0.067	0.000	0.000	0.000	0.000
219	B	242	CYS	0	-0.069	-0.012	41.753	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	243	GLN	0	0.043	0.023	38.247	-0.108	-0.108	0.000	0.000	0.000	0.000
221	B	244	GLN	0	-0.027	-0.018	33.133	-0.587	-0.587	0.000	0.000	0.000	0.000
222	B	245	VAL	0	0.058	0.043	35.792	0.218	0.218	0.000	0.000	0.000	0.000
223	B	246	LEU	0	-0.033	-0.011	36.357	-0.204	-0.204	0.000	0.000	0.000	0.000
224	B	247	TRP	0	-0.052	-0.039	32.468	0.150	0.150	0.000	0.000	0.000	0.000
225	B	248	LEU	0	0.020	0.020	36.453	0.007	0.007	0.000	0.000	0.000	0.000
226	B	249	TYR	0	-0.003	-0.013	35.053	-0.280	-0.280	0.000	0.000	0.000	0.000
227	B	250	GLY	0	0.022	0.024	38.102	0.124	0.124	0.000	0.000	0.000	0.000
228	B	251	GLU	-1	-0.956	-0.983	40.389	-6.858	-6.858	0.000	0.000	0.000	0.000
229	B	252	ASP	-1	-0.840	-0.918	41.889	-7.367	-7.367	0.000	0.000	0.000	0.000
230	B	253	HIS	0	-0.011	-0.011	42.192	-0.070	-0.070	0.000	0.000	0.000	0.000
231	B	254	GLN	0	-0.025	-0.031	37.520	-0.206	-0.206	0.000	0.000	0.000	0.000
232	B	255	ILE	0	0.008	-0.005	38.777	-0.152	-0.152	0.000	0.000	0.000	0.000
233	B	256	THR	0	-0.052	-0.043	33.334	-0.214	-0.214	0.000	0.000	0.000	0.000
234	B	257	GLU	-1	-0.800	-0.915	28.955	-10.777	-10.777	0.000	0.000	0.000	0.000
235	B	258	VAL	0	0.037	0.015	32.970	0.235	0.235	0.000	0.000	0.000	0.000
236	B	259	GLY	0	0.030	0.018	32.900	-0.169	-0.169	0.000	0.000	0.000	0.000
237	B	260	THR	0	-0.062	-0.030	27.553	-0.226	-0.226	0.000	0.000	0.000	0.000
238	B	261	MET	0	-0.070	-0.016	27.746	-0.427	-0.427	0.000	0.000	0.000	0.000
239	B	262	ASN	0	-0.019	-0.030	27.312	0.031	0.031	0.000	0.000	0.000	0.000
240	B	263	LEU	0	0.039	0.022	30.593	0.105	0.105	0.000	0.000	0.000	0.000
241	B	264	PHE	0	-0.015	-0.003	31.364	-0.183	-0.183	0.000	0.000	0.000	0.000
242	B	265	LEU	0	0.015	0.011	36.394	0.120	0.120	0.000	0.000	0.000	0.000
243	B	266	TYR	0	-0.063	-0.056	40.160	-0.053	-0.053	0.000	0.000	0.000	0.000
244	B	267	TRP	0	-0.036	-0.039	42.344	0.166	0.166	0.000	0.000	0.000	0.000
245	B	268	ILE	0	-0.013	0.009	45.704	-0.044	-0.044	0.000	0.000	0.000	0.000
246	B	269	ASN	0	-0.022	-0.009	44.822	0.162	0.162	0.000	0.000	0.000	0.000
247	B	270	GLU	-1	-0.743	-0.862	46.232	-6.683	-6.683	0.000	0.000	0.000	0.000
248	B	271	ASP	-1	-0.956	-0.963	47.521	-6.359	-6.359	0.000	0.000	0.000	0.000
249	B	272	GLY	0	-0.036	-0.014	50.436	0.107	0.107	0.000	0.000	0.000	0.000
250	B	273	GLU	-1	-0.827	-0.901	46.560	-6.702	-6.702	0.000	0.000	0.000	0.000
251	B	274	GLU	-1	-0.821	-0.877	45.295	-6.644	-6.644	0.000	0.000	0.000	0.000
252	B	275	GLU	-1	-0.755	-0.862	41.598	-7.371	-7.371	0.000	0.000	0.000	0.000
253	B	276	LEU	0	-0.038	-0.004	35.944	0.026	0.026	0.000	0.000	0.000	0.000
254	B	277	ALA	0	0.025	0.001	38.015	-0.124	-0.124	0.000	0.000	0.000	0.000
255	B	278	THR	0	-0.044	-0.041	32.607	-0.147	-0.147	0.000	0.000	0.000	0.000
256	B	279	PRO	0	0.057	0.042	33.207	-0.021	-0.021	0.000	0.000	0.000	0.000
257	B	280	PRO	0	0.002	0.025	32.168	-0.314	-0.314	0.000	0.000	0.000	0.000
258	B	281	LEU	0	-0.011	-0.017	25.447	-0.192	-0.192	0.000	0.000	0.000	0.000
259	B	282	ASP	-1	-0.757	-0.852	28.284	-9.758	-9.758	0.000	0.000	0.000	0.000
260	B	283	GLY	0	0.001	0.005	26.745	0.119	0.119	0.000	0.000	0.000	0.000
261	B	284	ILE	0	-0.035	-0.015	27.596	-0.246	-0.246	0.000	0.000	0.000	0.000
262	B	285	ILE	0	-0.013	0.017	28.417	0.030	0.030	0.000	0.000	0.000	0.000
263	B	286	LEU	0	-0.045	-0.012	22.173	-0.471	-0.471	0.000	0.000	0.000	0.000
264	B	287	PRO	0	0.017	0.004	22.177	0.267	0.267	0.000	0.000	0.000	0.000
265	B	288	GLY	0	0.020	0.025	22.525	-0.648	-0.648	0.000	0.000	0.000	0.000
266	B	289	VAL	0	-0.004	-0.006	19.984	0.253	0.253	0.000	0.000	0.000	0.000
267	B	290	THR	0	0.011	0.009	23.242	0.067	0.067	0.000	0.000	0.000	0.000
268	B	291	ARG	1	0.849	0.911	26.656	10.287	10.287	0.000	0.000	0.000	0.000
269	B	292	ARG	1	0.817	0.901	24.736	10.839	10.839	0.000	0.000	0.000	0.000
270	B	293	CYS	0	-0.012	0.002	25.291	0.130	0.130	0.000	0.000	0.000	0.000
271	B	294	ILE	0	0.012	0.002	28.060	0.297	0.297	0.000	0.000	0.000	0.000
272	B	295	LEU	0	-0.024	-0.001	29.813	0.284	0.284	0.000	0.000	0.000	0.000
273	B	296	ASP	-1	-0.849	-0.927	27.587	-10.360	-10.360	0.000	0.000	0.000	0.000
274	B	297	LEU	0	-0.059	-0.034	31.215	0.206	0.206	0.000	0.000	0.000	0.000
275	B	298	ALA	0	-0.003	0.004	33.501	0.254	0.254	0.000	0.000	0.000	0.000
276	B	299	HIS	0	0.004	-0.010	32.480	0.358	0.358	0.000	0.000	0.000	0.000
277	B	300	GLN	0	-0.006	0.003	33.350	-0.100	-0.100	0.000	0.000	0.000	0.000
278	B	301	TRP	0	-0.041	-0.022	36.180	0.131	0.131	0.000	0.000	0.000	0.000
279	B	302	GLY	0	0.031	0.020	39.175	0.166	0.166	0.000	0.000	0.000	0.000
280	B	303	GLU	-1	-0.846	-0.884	41.022	-6.977	-6.977	0.000	0.000	0.000	0.000
281	B	304	PHE	0	-0.041	-0.017	39.069	0.116	0.116	0.000	0.000	0.000	0.000
282	B	305	LYS	1	0.869	0.941	41.555	6.866	6.866	0.000	0.000	0.000	0.000
283	B	306	VAL	0	-0.006	-0.006	35.370	-0.038	-0.038	0.000	0.000	0.000	0.000
284	B	307	SER	0	-0.039	-0.044	37.732	-0.110	-0.110	0.000	0.000	0.000	0.000
285	B	308	GLU	-1	-0.796	-0.885	30.609	-10.050	-10.050	0.000	0.000	0.000	0.000
286	B	309	ARG	1	0.741	0.834	34.957	7.248	7.248	0.000	0.000	0.000	0.000
287	B	310	TYR	0	-0.045	-0.059	34.414	-0.072	-0.072	0.000	0.000	0.000	0.000
288	B	311	LEU	0	0.007	0.011	38.732	0.143	0.143	0.000	0.000	0.000	0.000
289	B	312	THR	0	0.001	-0.008	40.635	-0.125	-0.125	0.000	0.000	0.000	0.000
290	B	313	MET	0	0.000	-0.009	43.357	-0.010	-0.010	0.000	0.000	0.000	0.000
291	B	314	ASP	-1	-0.884	-0.919	45.318	-6.293	-6.293	0.000	0.000	0.000	0.000
292	B	315	ASP	-1	-0.835	-0.885	44.761	-6.775	-6.775	0.000	0.000	0.000	0.000
293	B	316	LEU	0	-0.029	-0.022	43.254	0.076	0.076	0.000	0.000	0.000	0.000
294	B	317	THR	0	-0.013	-0.017	46.589	0.102	0.102	0.000	0.000	0.000	0.000
295	B	318	THR	0	0.054	0.017	49.978	0.136	0.136	0.000	0.000	0.000	0.000
296	B	319	ALA	0	-0.063	-0.028	48.136	0.099	0.099	0.000	0.000	0.000	0.000
297	B	320	LEU	0	-0.058	-0.028	47.558	0.044	0.044	0.000	0.000	0.000	0.000
298	B	321	GLU	-1	-0.930	-0.965	51.206	-5.624	-5.624	0.000	0.000	0.000	0.000
299	B	322	GLY	0	-0.046	-0.021	53.688	0.117	0.117	0.000	0.000	0.000	0.000
300	B	323	ASN	0	-0.086	-0.047	53.090	-0.046	-0.046	0.000	0.000	0.000	0.000
301	B	324	ARG	1	0.905	0.953	48.308	6.263	6.263	0.000	0.000	0.000	0.000
302	B	325	VAL	0	-0.027	-0.010	45.317	-0.130	-0.130	0.000	0.000	0.000	0.000
303	B	326	ARG	1	0.821	0.914	45.819	6.551	6.551	0.000	0.000	0.000	0.000
304	B	327	GLU	-1	-0.782	-0.904	42.256	-7.139	-7.139	0.000	0.000	0.000	0.000
305	B	328	MET	0	0.022	0.022	39.552	-0.026	-0.026	0.000	0.000	0.000	0.000
306	B	329	PHE	0	-0.007	-0.005	34.474	0.032	0.032	0.000	0.000	0.000	0.000
307	B	330	GLY	0	0.035	0.038	33.996	-0.098	-0.098	0.000	0.000	0.000	0.000
308	B	331	SER	0	-0.004	-0.007	30.488	-0.011	-0.011	0.000	0.000	0.000	0.000
309	B	332	GLY	0	0.032	0.001	26.942	-0.247	-0.247	0.000	0.000	0.000	0.000
310	B	333	THR	0	-0.051	-0.037	22.284	0.261	0.261	0.000	0.000	0.000	0.000
311	B	334	ALA	0	-0.025	0.001	25.476	0.106	0.106	0.000	0.000	0.000	0.000
312	B	335	CYS	0	0.018	-0.007	27.780	0.313	0.313	0.000	0.000	0.000	0.000
313	B	336	VAL	0	0.003	0.006	28.787	-0.036	-0.036	0.000	0.000	0.000	0.000
314	B	337	VAL	0	0.027	0.002	30.592	-0.043	-0.043	0.000	0.000	0.000	0.000
315	B	339	PRO	0	0.014	0.019	35.959	-0.034	-0.034	0.000	0.000	0.000	0.000
316	B	340	VAL	0	0.016	0.004	38.726	0.001	0.001	0.000	0.000	0.000	0.000
317	B	341	SER	0	-0.021	-0.026	41.244	0.056	0.056	0.000	0.000	0.000	0.000
318	B	342	ASP	-1	-0.822	-0.865	44.266	-6.311	-6.311	0.000	0.000	0.000	0.000
319	B	343	ILE	0	0.017	0.002	42.756	-0.218	-0.218	0.000	0.000	0.000	0.000
320	B	344	LEU	0	0.016	0.020	45.051	0.150	0.150	0.000	0.000	0.000	0.000
321	B	345	TYR	0	0.034	0.003	45.320	-0.139	-0.139	0.000	0.000	0.000	0.000
322	B	346	LYS	1	0.911	0.958	47.468	6.450	6.450	0.000	0.000	0.000	0.000
323	B	347	GLY	0	0.009	0.019	50.065	0.117	0.117	0.000	0.000	0.000	0.000
324	B	348	GLU	-1	-0.939	-0.958	50.925	-5.917	-5.917	0.000	0.000	0.000	0.000
325	B	349	THR	0	-0.035	-0.041	49.251	-0.152	-0.152	0.000	0.000	0.000	0.000
326	B	350	ILE	0	0.017	0.016	47.542	0.105	0.105	0.000	0.000	0.000	0.000
327	B	351	HIS	1	0.812	0.874	47.907	6.130	6.130	0.000	0.000	0.000	0.000
328	B	352	ILE	0	0.013	-0.005	44.254	0.034	0.034	0.000	0.000	0.000	0.000
329	B	353	PRO	0	-0.006	0.006	47.368	-0.026	-0.026	0.000	0.000	0.000	0.000
330	B	354	THR	0	0.003	-0.022	42.246	0.019	0.019	0.000	0.000	0.000	0.000
331	B	355	MET	0	-0.003	-0.002	43.772	-0.083	-0.083	0.000	0.000	0.000	0.000
332	B	356	GLU	-1	-0.832	-0.897	46.987	-6.118	-6.118	0.000	0.000	0.000	0.000
333	B	357	ASN	0	-0.063	-0.021	47.326	0.161	0.161	0.000	0.000	0.000	0.000
334	B	358	GLY	0	-0.047	-0.015	46.690	-0.086	-0.086	0.000	0.000	0.000	0.000
335	B	359	PRO	0	0.004	0.017	42.120	0.019	0.019	0.000	0.000	0.000	0.000
336	B	360	LYS	1	0.981	0.976	43.014	6.491	6.491	0.000	0.000	0.000	0.000
337	B	361	LEU	0	-0.042	-0.016	39.064	-0.121	-0.121	0.000	0.000	0.000	0.000
338	B	362	ALA	0	0.033	0.004	38.205	-0.221	-0.221	0.000	0.000	0.000	0.000
339	B	363	SER	0	-0.018	-0.026	37.976	-0.213	-0.213	0.000	0.000	0.000	0.000
340	B	364	ARG	1	0.751	0.844	38.939	7.317	7.317	0.000	0.000	0.000	0.000
341	B	365	ILE	0	-0.003	-0.006	33.636	-0.178	-0.178	0.000	0.000	0.000	0.000
342	B	366	LEU	0	-0.006	0.003	34.174	-0.286	-0.286	0.000	0.000	0.000	0.000
343	B	367	SER	0	-0.020	-0.003	34.625	-0.120	-0.120	0.000	0.000	0.000	0.000
344	B	368	LYS	1	0.829	0.901	33.372	8.458	8.458	0.000	0.000	0.000	0.000
345	B	369	LEU	0	-0.003	-0.010	28.837	-0.284	-0.284	0.000	0.000	0.000	0.000
346	B	370	THR	0	-0.018	-0.023	30.110	-0.227	-0.227	0.000	0.000	0.000	0.000
347	B	371	ASP	-1	-0.797	-0.884	31.827	-8.343	-8.343	0.000	0.000	0.000	0.000
348	B	372	ILE	0	-0.016	0.002	27.319	-0.126	-0.126	0.000	0.000	0.000	0.000
349	B	373	GLN	0	-0.042	-0.017	26.272	-0.016	-0.016	0.000	0.000	0.000	0.000
350	B	374	TYR	0	-0.084	-0.067	27.556	-0.216	-0.216	0.000	0.000	0.000	0.000
351	B	375	GLY	0	0.021	0.009	29.453	0.203	0.203	0.000	0.000	0.000	0.000
352	B	376	ARG	1	0.784	0.883	30.334	8.701	8.701	0.000	0.000	0.000	0.000
353	B	377	GLU	-1	-0.836	-0.892	32.110	-8.593	-8.593	0.000	0.000	0.000	0.000
354	B	378	GLU	-1	-0.830	-0.893	28.318	-10.616	-10.616	0.000	0.000	0.000	0.000
355	B	379	ARG	1	0.867	0.926	27.343	10.068	10.068	0.000	0.000	0.000	0.000
356	B	380	ASP	-1	-0.888	-0.945	23.363	-11.854	-11.854	0.000	0.000	0.000	0.000
357	B	381	TRP	0	-0.031	-0.016	22.362	-0.352	-0.352	0.000	0.000	0.000	0.000
358	B	382	THR	0	-0.031	-0.015	22.373	-0.061	-0.061	0.000	0.000	0.000	0.000
359	B	383	ILE	0	0.002	0.010	16.977	0.048	0.048	0.000	0.000	0.000	0.000
360	B	384	VAL	0	-0.013	-0.014	20.285	0.338	0.338	0.000	0.000	0.000	0.000
361	B	385	LEU	-1	-0.885	-0.918	18.305	-15.603	-15.603	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:THR)