FMO DATABASE

FMODB ID: LZVQ9

Calculation Name: 4XWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q756Z6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4571974.728049
FMO2-HF: Nuclear repulsion	4448637.433618
FMO2-HF: Total energy	-123337.294431
FMO2-MP2: Total energy	-123690.631588

3D Structure

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(A:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-3.663	-1.652	-0.001	-1.097	-0.912	0.005

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.008

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	A	4	ARG	1	0.905	0.947	3.708	-3.092	-1.081	-0.001	-1.097	-0.912	0.005
4	A	5	ASP	-1	-0.820	-0.904	6.552	-0.382	-0.382	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.033	0.018	8.224	0.121	0.121	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.050	-0.025	11.125	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.055	-0.028	10.539	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.013	-0.011	12.900	0.010	0.010	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.007	-0.001	13.972	0.051	0.051	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.844	-0.936	15.022	-0.327	-0.327	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.023	0.007	12.016	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.015	0.002	14.213	0.040	0.040	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.000	0.005	17.540	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.106	-0.060	13.239	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.031	0.001	14.557	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.001	-0.006	19.441	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.821	-0.879	22.915	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.864	0.930	23.112	0.063	0.063	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.838	-0.926	22.514	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.035	0.025	24.271	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.057	-0.006	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.047	-0.013	30.485	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.042	0.008	32.853	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.842	-0.893	36.450	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.003	0.013	29.674	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.007	0.004	34.752	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.038	-0.012	35.897	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.729	-0.828	37.785	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.044	-0.034	39.667	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.875	0.933	40.666	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.045	-0.046	36.581	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.845	0.931	35.205	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.043	-0.001	39.354	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.017	-0.023	43.091	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.032	0.024	38.759	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.040	-0.062	43.083	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.068	0.011	42.266	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.011	0.016	41.237	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.770	-0.850	39.456	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.038	0.020	35.967	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.059	-0.029	32.281	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.017	0.009	33.987	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.018	-0.004	27.383	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.011	0.003	27.548	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.015	-0.009	27.936	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.777	0.864	25.494	0.084	0.084	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.028	0.034	28.407	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.849	-0.917	29.480	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.003	0.007	31.983	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.005	0.017	35.189	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.050	0.008	37.667	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.008	-0.006	39.302	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.872	-0.913	38.966	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.040	-0.001	39.321	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.024	0.016	41.952	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.015	-0.018	43.606	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.017	0.018	46.706	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.007	-0.017	48.402	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.828	0.914	50.504	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.017	0.007	52.922	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.030	-0.049	55.673	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.804	0.884	56.679	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.928	0.972	57.554	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.032	0.041	58.380	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.027	-0.025	52.839	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.010	0.017	53.861	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.004	-0.019	52.086	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.025	0.014	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.010	0.003	47.283	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.008	-0.009	47.964	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.038	0.015	52.819	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.023	-0.014	56.115	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.017	-0.013	57.921	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.030	0.036	59.662	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.045	-0.027	60.569	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.775	-0.895	64.148	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.016	-0.005	64.181	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.113	-0.056	59.610	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.007	-0.004	62.084	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.768	-0.875	64.347	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.015	-0.009	66.328	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.872	-0.937	66.060	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.009	0.021	60.318	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.017	-0.009	62.107	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.008	0.013	62.812	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.004	-0.006	60.929	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.022	-0.016	55.427	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.014	0.014	57.947	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.031	-0.031	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.071	-0.032	55.318	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.021	0.026	54.428	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.002	0.008	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.017	0.002	55.723	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.039	0.013	58.603	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.059	-0.020	60.399	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.007	-0.010	63.133	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.020	-0.018	66.519	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.031	-0.050	67.501	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.064	-0.020	70.063	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.032	-0.014	71.845	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.018	-0.048	74.826	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.030	0.000	76.303	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.924	-0.960	77.072	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.814	-0.872	76.007	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.020	0.003	69.665	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.001	0.004	72.962	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.839	-0.912	74.704	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.058	-0.027	70.933	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.029	-0.014	69.398	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.833	0.906	70.902	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.950	0.962	70.569	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.026	-0.016	65.852	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.762	0.871	66.978	0.012	0.012	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.860	0.919	70.305	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.005	0.020	66.120	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.840	-0.924	69.269	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.144	-0.080	65.144	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.109	0.061	67.417	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.091	-0.061	69.965	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.025	-0.008	62.408	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.797	-0.884	62.405	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.080	0.058	61.016	0.000	0.000	0.000	0.000	0.000	0.000
123	A	236	PRO	0	-0.005	0.000	55.734	0.000	0.000	0.000	0.000	0.000	0.000
124	A	237	LEU	0	0.017	0.003	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	238	DAL	0	-0.014	-0.001	55.548	0.000	0.000	0.000	0.000	0.000	0.000
126	A	239	SER	0	0.000	0.001	57.423	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	240	LYS	1	0.788	0.886	59.240	0.019	0.019	0.000	0.000	0.000	0.000
128	A	241	SER	0	-0.016	-0.002	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	242	ALA	0	-0.031	-0.023	63.162	0.000	0.000	0.000	0.000	0.000	0.000
130	A	243	ASP	-1	-0.863	-0.924	64.122	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	244	THR	0	-0.023	-0.021	67.529	0.000	0.000	0.000	0.000	0.000	0.000
132	A	245	LYS	1	0.819	0.914	65.492	0.015	0.015	0.000	0.000	0.000	0.000
133	A	246	GLN	0	0.038	0.030	66.280	0.000	0.000	0.000	0.000	0.000	0.000
134	A	247	LEU	0	0.003	0.003	62.758	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	248	LEU	0	-0.027	0.000	59.818	0.000	0.000	0.000	0.000	0.000	0.000
136	A	249	CYS	0	-0.031	-0.010	63.752	0.000	0.000	0.000	0.000	0.000	0.000
137	A	250	GLY	0	0.028	0.013	63.629	0.000	0.000	0.000	0.000	0.000	0.000
138	A	251	ALA	0	-0.016	-0.005	64.639	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	ALA	0	0.001	0.009	65.152	0.000	0.000	0.000	0.000	0.000	0.000
140	A	253	ILE	0	0.020	0.014	66.707	0.000	0.000	0.000	0.000	0.000	0.000
141	A	254	GLY	0	0.077	0.052	68.027	0.000	0.000	0.000	0.000	0.000	0.000
142	A	255	THR	0	-0.044	-0.042	68.061	0.000	0.000	0.000	0.000	0.000	0.000
143	A	256	ILE	0	0.003	0.011	71.157	0.000	0.000	0.000	0.000	0.000	0.000
144	A	257	ASP	-1	-0.795	-0.902	74.836	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	258	ALA	0	0.011	0.010	77.673	0.000	0.000	0.000	0.000	0.000	0.000
146	A	259	ASP	-1	-0.824	-0.927	73.070	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.793	0.891	74.365	0.006	0.006	0.000	0.000	0.000	0.000
148	A	261	GLN	0	0.033	0.006	76.507	0.000	0.000	0.000	0.000	0.000	0.000
149	A	262	ARG	1	0.818	0.910	72.534	0.006	0.006	0.000	0.000	0.000	0.000
150	A	263	LEU	0	0.011	0.002	70.156	0.000	0.000	0.000	0.000	0.000	0.000
151	A	264	ALA	0	0.007	0.012	73.922	0.000	0.000	0.000	0.000	0.000	0.000
152	A	265	MET	0	-0.001	0.002	76.773	0.000	0.000	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.018	-0.001	70.789	0.000	0.000	0.000	0.000	0.000	0.000
154	A	267	VAL	0	-0.004	-0.004	72.198	0.000	0.000	0.000	0.000	0.000	0.000
155	A	268	GLU	-1	-0.912	-0.943	73.926	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	269	ALA	0	-0.064	-0.026	73.711	0.000	0.000	0.000	0.000	0.000	0.000
157	A	270	GLY	0	-0.034	-0.015	72.057	0.000	0.000	0.000	0.000	0.000	0.000
158	A	271	LEU	0	-0.065	-0.036	67.382	0.000	0.000	0.000	0.000	0.000	0.000
159	A	272	ASP	-1	-0.750	-0.858	64.594	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	273	VAL	0	-0.044	-0.031	61.291	0.000	0.000	0.000	0.000	0.000	0.000
161	A	274	VAL	0	0.036	0.016	64.712	0.000	0.000	0.000	0.000	0.000	0.000
162	A	275	VAL	0	-0.041	-0.021	61.304	0.000	0.000	0.000	0.000	0.000	0.000
163	A	276	LEU	0	-0.014	-0.014	63.807	0.001	0.001	0.000	0.000	0.000	0.000
164	A	277	ASP	-1	-0.844	-0.892	63.459	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	278	SER	0	0.014	-0.008	63.350	0.001	0.001	0.000	0.000	0.000	0.000
166	A	279	SER	0	0.004	0.015	61.423	0.000	0.000	0.000	0.000	0.000	0.000
167	A	280	GLN	0	-0.007	-0.024	60.320	0.000	0.000	0.000	0.000	0.000	0.000
168	A	281	GLY	0	0.057	0.048	60.851	0.000	0.000	0.000	0.000	0.000	0.000
169	A	282	ASN	0	0.006	0.009	60.457	0.000	0.000	0.000	0.000	0.000	0.000
170	A	283	SER	0	0.018	0.016	62.614	0.001	0.001	0.000	0.000	0.000	0.000
171	A	284	VAL	0	0.047	0.013	66.403	0.000	0.000	0.000	0.000	0.000	0.000
172	A	285	PHE	0	0.020	0.014	69.553	0.000	0.000	0.000	0.000	0.000	0.000
173	A	286	GLN	0	0.062	0.030	63.302	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	287	ILE	0	-0.024	-0.013	64.763	0.000	0.000	0.000	0.000	0.000	0.000
175	A	288	ASN	0	0.000	-0.021	67.311	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	289	MET	0	-0.024	0.012	69.254	0.000	0.000	0.000	0.000	0.000	0.000
177	A	290	ILE	0	-0.011	-0.012	63.730	0.000	0.000	0.000	0.000	0.000	0.000
178	A	291	LYS	1	0.926	0.991	67.719	0.008	0.008	0.000	0.000	0.000	0.000
179	A	292	TRP	0	0.102	0.053	69.732	0.000	0.000	0.000	0.000	0.000	0.000
180	A	293	ILE	0	0.008	0.010	68.954	0.000	0.000	0.000	0.000	0.000	0.000
181	A	294	LYS	1	0.768	0.875	65.062	0.012	0.012	0.000	0.000	0.000	0.000
182	A	295	GLU	-1	-0.946	-0.980	69.508	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	296	THR	0	-0.075	-0.036	72.974	0.000	0.000	0.000	0.000	0.000	0.000
184	A	297	PHE	0	-0.009	-0.019	71.601	0.000	0.000	0.000	0.000	0.000	0.000
185	A	298	PRO	0	0.037	0.029	69.587	0.000	0.000	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.942	-0.976	67.639	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	300	LEU	0	-0.015	0.008	66.477	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	301	GLN	0	-0.014	0.006	61.534	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	302	VAL	0	0.024	0.001	63.731	0.000	0.000	0.000	0.000	0.000	0.000
190	A	303	ILE	0	-0.008	0.002	58.816	0.000	0.000	0.000	0.000	0.000	0.000
191	A	304	ALA	0	0.004	0.005	60.214	0.001	0.001	0.000	0.000	0.000	0.000
192	A	305	GLY	0	-0.017	-0.004	59.336	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	306	ASN	0	0.025	0.005	57.374	0.000	0.000	0.000	0.000	0.000	0.000
194	A	307	VAL	0	-0.035	-0.023	54.524	0.000	0.000	0.000	0.000	0.000	0.000
195	A	308	VAL	0	-0.019	-0.020	52.345	0.000	0.000	0.000	0.000	0.000	0.000
196	A	309	THR	0	-0.025	-0.047	51.539	0.000	0.000	0.000	0.000	0.000	0.000
197	A	310	ARG	1	1.007	0.996	47.372	0.011	0.011	0.000	0.000	0.000	0.000
198	A	311	GLU	-1	-0.799	-0.869	52.466	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	312	GLN	0	0.002	-0.012	55.929	0.000	0.000	0.000	0.000	0.000	0.000
200	A	313	ALA	0	0.032	0.019	54.040	0.000	0.000	0.000	0.000	0.000	0.000
201	A	314	ALA	0	0.011	0.003	55.655	0.000	0.000	0.000	0.000	0.000	0.000
202	A	315	SER	0	-0.055	-0.034	57.140	0.000	0.000	0.000	0.000	0.000	0.000
203	A	316	LEU	0	0.019	0.001	59.525	0.000	0.000	0.000	0.000	0.000	0.000
204	A	317	ILE	0	0.000	-0.001	55.038	0.000	0.000	0.000	0.000	0.000	0.000
205	A	318	HIS	0	-0.035	-0.010	59.446	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	319	ALA	0	-0.079	-0.039	61.816	0.000	0.000	0.000	0.000	0.000	0.000
207	A	320	GLY	0	0.056	0.026	62.820	0.000	0.000	0.000	0.000	0.000	0.000
208	A	321	ALA	0	-0.040	-0.010	60.068	0.000	0.000	0.000	0.000	0.000	0.000
209	A	322	ASP	-1	-0.773	-0.872	59.962	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	323	GLY	0	0.068	0.020	56.791	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	324	LEU	0	-0.037	-0.011	54.548	0.001	0.001	0.000	0.000	0.000	0.000
212	A	325	ARG	1	0.838	0.906	54.961	0.007	0.007	0.000	0.000	0.000	0.000
213	A	326	ILE	0	-0.011	-0.014	50.605	0.001	0.001	0.000	0.000	0.000	0.000
214	A	327	GLY	0	0.070	0.042	53.234	0.000	0.000	0.000	0.000	0.000	0.000
215	A	328	MET	0	-0.021	0.021	54.057	0.000	0.000	0.000	0.000	0.000	0.000
216	A	341	ALA	0	0.017	-0.006	58.807	0.000	0.000	0.000	0.000	0.000	0.000
217	A	342	CYS	0	-0.033	-0.015	57.849	0.000	0.000	0.000	0.000	0.000	0.000
218	A	343	GLY	0	0.032	0.008	55.545	0.000	0.000	0.000	0.000	0.000	0.000
219	A	344	ARG	1	0.819	0.896	47.682	0.007	0.007	0.000	0.000	0.000	0.000
220	A	345	PRO	0	0.011	0.018	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	346	GLN	0	0.051	0.015	47.869	0.000	0.000	0.000	0.000	0.000	0.000
222	A	347	GLY	0	0.018	0.013	43.918	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	348	THR	0	0.006	-0.013	43.950	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	349	ALA	0	-0.042	-0.016	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	350	VAL	0	0.001	0.004	45.975	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	351	TYR	0	0.011	0.007	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	352	ASN	0	-0.036	-0.020	45.054	0.000	0.000	0.000	0.000	0.000	0.000
228	A	353	VAL	0	-0.030	-0.002	47.414	0.000	0.000	0.000	0.000	0.000	0.000
229	A	354	THR	0	0.000	-0.035	46.524	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	355	GLN	0	-0.001	0.019	42.911	0.000	0.000	0.000	0.000	0.000	0.000
231	A	356	PHE	0	0.025	0.025	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	357	ALA	0	0.024	-0.006	49.363	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	358	ASN	0	-0.013	-0.015	46.374	0.000	0.000	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.060	-0.031	47.092	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	360	PHE	0	-0.038	-0.016	49.483	0.000	0.000	0.000	0.000	0.000	0.000
236	A	361	GLY	0	0.013	0.016	51.435	0.000	0.000	0.000	0.000	0.000	0.000
237	A	362	VAL	0	-0.025	-0.002	52.480	0.000	0.000	0.000	0.000	0.000	0.000
238	A	363	PRO	0	-0.027	0.005	52.037	0.000	0.000	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.024	-0.007	50.570	0.002	0.002	0.000	0.000	0.000	0.000
240	A	365	ILE	0	0.027	0.016	51.520	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	366	ALA	0	-0.007	-0.008	49.413	0.001	0.001	0.000	0.000	0.000	0.000
242	A	367	ASP	-1	-0.768	-0.894	51.497	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	368	GLY	0	0.002	-0.002	51.411	0.001	0.001	0.000	0.000	0.000	0.000
244	A	369	GLY	0	-0.024	0.001	51.614	0.001	0.001	0.000	0.000	0.000	0.000
245	A	370	VAL	0	-0.010	-0.001	48.275	0.001	0.001	0.000	0.000	0.000	0.000
246	A	371	GLN	0	-0.013	-0.037	48.458	0.000	0.000	0.000	0.000	0.000	0.000
247	A	372	ASN	0	-0.002	0.000	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	373	ILE	0	0.117	0.058	42.165	0.000	0.000	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.027	0.041	41.103	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	375	HIS	0	-0.022	-0.034	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	376	ILE	0	0.036	0.019	44.573	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	377	THR	0	0.032	0.002	39.167	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.814	0.904	38.152	0.006	0.006	0.000	0.000	0.000	0.000
254	A	379	ALA	0	-0.028	-0.008	41.780	0.000	0.000	0.000	0.000	0.000	0.000
255	A	380	ILE	0	0.039	0.023	43.287	0.000	0.000	0.000	0.000	0.000	0.000
256	A	381	ALA	0	0.002	0.016	38.874	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	382	LEU	0	-0.038	-0.030	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	383	GLY	0	0.053	0.017	42.189	0.001	0.001	0.000	0.000	0.000	0.000
259	A	384	ALA	0	-0.081	-0.028	44.781	0.000	0.000	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.005	-0.003	46.806	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	386	THR	0	0.001	0.003	49.326	0.000	0.000	0.000	0.000	0.000	0.000
262	A	387	VAL	0	-0.043	-0.025	47.885	0.001	0.001	0.000	0.000	0.000	0.000
263	A	388	MET	0	-0.051	0.010	51.324	0.000	0.000	0.000	0.000	0.000	0.000
264	A	389	MET	0	-0.038	-0.021	51.949	0.000	0.000	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.112	0.043	54.889	0.000	0.000	0.000	0.000	0.000	0.000
266	A	391	GLY	0	0.025	0.012	56.072	0.000	0.000	0.000	0.000	0.000	0.000
267	A	392	MET	0	-0.031	0.002	49.342	0.000	0.000	0.000	0.000	0.000	0.000
268	A	393	LEU	0	-0.010	-0.004	54.380	0.000	0.000	0.000	0.000	0.000	0.000
269	A	394	ALA	0	0.083	0.062	57.556	0.000	0.000	0.000	0.000	0.000	0.000
270	A	395	GLY	0	0.006	0.006	59.000	0.000	0.000	0.000	0.000	0.000	0.000
271	A	396	THR	0	-0.026	-0.022	57.714	0.000	0.000	0.000	0.000	0.000	0.000
272	A	397	THR	0	-0.014	-0.017	60.439	0.000	0.000	0.000	0.000	0.000	0.000
273	A	398	GLU	-1	-0.682	-0.801	61.286	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	399	SER	0	-0.081	-0.033	61.958	0.000	0.000	0.000	0.000	0.000	0.000
275	A	400	PRO	0	-0.006	0.013	64.016	0.000	0.000	0.000	0.000	0.000	0.000
276	A	456	ASP	-1	-0.865	-0.943	59.875	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	457	LYS	1	0.814	0.914	54.323	0.006	0.006	0.000	0.000	0.000	0.000
278	A	458	GLY	0	0.010	0.003	56.723	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	459	SER	0	-0.087	-0.081	59.117	0.000	0.000	0.000	0.000	0.000	0.000
280	A	460	ILE	0	0.061	0.009	56.521	0.000	0.000	0.000	0.000	0.000	0.000
281	A	461	LYS	1	0.828	0.901	55.922	0.010	0.010	0.000	0.000	0.000	0.000
282	A	462	LYS	1	0.812	0.922	53.948	0.009	0.009	0.000	0.000	0.000	0.000
283	A	463	TYR	0	-0.006	0.002	50.898	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	464	ILE	0	0.071	0.033	51.184	0.000	0.000	0.000	0.000	0.000	0.000
285	A	465	PRO	0	0.038	0.011	50.482	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	466	TYR	0	-0.015	0.000	45.677	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	467	LEU	0	-0.012	-0.012	46.497	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	468	TYR	0	-0.018	0.002	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	469	ASN	0	0.044	0.015	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	470	GLY	0	0.001	-0.002	42.375	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	471	LEU	0	-0.013	-0.005	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	472	GLN	0	-0.019	-0.021	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	473	HIS	0	0.023	0.016	36.894	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	474	SER	0	-0.041	-0.027	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	475	CYS	0	-0.059	-0.027	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	476	GLN	0	0.019	-0.010	34.107	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	477	ASP	-1	-0.919	-0.953	32.101	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	478	ILE	0	-0.054	-0.030	31.236	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	479	GLY	0	-0.021	0.010	31.767	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	480	VAL	0	-0.100	-0.058	32.723	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	481	ARG	1	0.864	0.898	34.702	0.058	0.058	0.000	0.000	0.000	0.000
302	A	482	SER	0	0.017	0.009	38.943	0.003	0.003	0.000	0.000	0.000	0.000
303	A	483	LEU	0	0.032	0.008	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	484	VAL	0	-0.029	-0.001	43.200	0.001	0.001	0.000	0.000	0.000	0.000
305	A	485	GLU	-1	-0.721	-0.844	36.274	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	486	PHE	0	-0.026	-0.018	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	487	ARG	1	0.757	0.854	38.969	0.027	0.027	0.000	0.000	0.000	0.000
308	A	488	GLU	-1	-0.873	-0.942	39.143	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	489	LYS	1	0.852	0.933	33.381	0.057	0.057	0.000	0.000	0.000	0.000
310	A	490	VAL	0	-0.029	-0.005	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	491	ASP	-1	-0.807	-0.873	36.395	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	492	SER	0	-0.085	-0.063	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	493	GLY	0	-0.028	-0.012	32.931	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	494	SER	0	-0.028	0.001	30.546	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	495	VAL	0	-0.020	-0.018	30.279	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	496	ARG	1	0.770	0.865	27.747	0.045	0.045	0.000	0.000	0.000	0.000
317	A	497	PHE	0	-0.018	-0.019	31.167	0.002	0.002	0.000	0.000	0.000	0.000
318	A	498	GLU	-1	-0.815	-0.892	28.535	0.000	0.000	0.000	0.000	0.000	0.000
319	A	499	PHE	0	-0.016	-0.025	31.740	0.000	0.000	0.000	0.000	0.000	0.000
320	A	500	ARG	1	0.828	0.909	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	501	THR	0	0.033	0.023	33.381	0.000	0.000	0.000	0.000	0.000	0.000
322	A	502	PRO	0	-0.016	-0.006	35.801	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)