FMO DATABASE

FMODB ID: JLR59

Calculation Name: 5GKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GKV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ABH2

Base Structure: X-ray

Registration Date: 2023-06-26

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6040992.811023
FMO2-HF: Nuclear repulsion	5901280.584748
FMO2-HF: Total energy	-139712.226275
FMO2-MP2: Total energy	-140120.389112

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.
-12.472	-6.223	3.889	-2.873	-7.261	-0.003

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 : -0.033 / q_NPA : -0.033

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	ILE	0	-0.021	0.007	2.559	-0.495	1.621	0.482	-0.774	-1.824	-0.002
4	A	5	THR	0	-0.062	-0.031	4.609	1.078	1.122	-0.001	-0.007	-0.035	0.000
5	A	6	GLY	0	0.040	0.019	7.766	0.018	0.018	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.038	-0.020	11.136	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	CYS	0	0.038	0.001	12.988	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.018	-0.001	14.823	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.891	-0.947	17.402	-0.557	-0.557	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.896	0.945	18.674	0.310	0.310	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.030	0.005	16.822	0.027	0.027	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.016	0.014	14.516	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.046	0.019	13.349	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.006	-0.001	12.823	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.935	0.967	9.030	1.415	1.415	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.931	-0.954	8.704	-1.861	-1.861	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.013	-0.016	9.171	-0.250	-0.250	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.050	-0.019	5.720	0.049	0.049	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.925	-0.976	3.739	-5.186	-4.981	0.002	-0.041	-0.166	0.000
20	A	21	GLN	0	-0.041	-0.018	5.042	-0.458	-0.382	-0.001	0.000	-0.075	0.000
21	A	22	ASN	0	-0.011	-0.008	7.676	0.435	0.435	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.053	-0.031	2.671	-2.892	-0.554	2.938	-1.570	-3.706	-0.001
23	A	24	ALA	0	-0.002	0.020	3.682	0.349	0.722	0.006	-0.162	-0.216	-0.001
24	A	25	ASP	-1	-0.925	-0.968	5.358	0.168	0.188	-0.001	0.001	-0.019	0.000
25	A	26	GLY	0	-0.047	-0.015	6.139	0.208	0.208	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.022	-0.010	7.424	0.085	0.085	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.732	-0.840	5.074	-0.173	-0.173	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.100	-0.044	6.465	0.803	0.803	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.021	0.010	5.584	0.758	0.758	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.024	-0.001	6.430	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.748	0.828	7.613	0.140	0.140	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.000	-0.005	10.256	0.092	0.092	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.000	0.011	12.566	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.005	-0.015	15.749	0.032	0.032	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.013	-0.008	18.620	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.010	-0.003	21.964	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.926	-0.966	25.369	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.010	0.002	26.215	0.014	0.014	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.952	-0.967	24.588	-0.223	-0.223	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.021	-0.031	18.056	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.008	0.009	19.694	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.057	-0.038	13.947	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.765	-0.861	13.632	-0.403	-0.403	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.028	0.009	8.828	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	46	MET	0	0.001	-0.002	7.763	0.238	0.238	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.066	0.033	3.662	-0.865	-0.773	0.007	-0.045	-0.054	0.000
47	A	48	GLY	0	0.036	0.024	2.677	0.002	0.737	0.429	-0.336	-0.828	0.001
48	A	49	PHE	0	-0.012	-0.027	3.610	-0.838	-0.588	0.028	0.061	-0.338	0.000
49	A	50	ALA	0	0.068	0.038	7.044	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.767	-0.895	10.404	0.860	0.860	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.776	0.852	10.707	-0.290	-0.290	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.853	0.941	12.338	-0.509	-0.509	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.834	0.924	5.250	-2.971	-2.971	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.021	-0.025	8.964	0.044	0.044	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.003	0.003	10.338	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.031	0.022	7.335	0.156	0.156	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.016	-0.016	7.216	-0.077	-0.077	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.027	0.004	8.194	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.002	-0.018	10.906	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.854	-0.906	14.146	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.048	-0.008	11.963	0.032	0.032	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.027	0.045	14.633	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.053	-0.050	14.141	0.063	0.063	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.022	0.021	16.555	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.017	0.006	18.176	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.056	0.025	18.652	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.035	-0.027	22.271	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.051	-0.017	20.293	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.015	-0.020	22.921	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.758	0.892	25.363	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.026	0.024	25.811	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.014	0.009	25.635	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.025	0.001	28.495	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.001	0.009	31.043	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.021	-0.005	29.270	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.014	-0.003	31.806	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	0.000	34.595	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.027	-0.012	35.358	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.784	0.859	35.396	0.052	0.052	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.006	0.021	38.156	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.033	-0.010	40.584	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.812	-0.877	40.047	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.839	-0.917	40.116	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.038	-0.013	43.761	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.742	0.886	42.004	0.035	0.035	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.014	0.005	41.632	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.023	0.011	45.047	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.021	-0.012	37.020	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.888	-0.948	43.524	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.008	-0.012	46.533	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.020	0.005	46.450	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.011	-0.012	43.344	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.010	-0.013	46.160	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.926	-0.942	49.473	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.008	0.008	45.118	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.061	-0.035	41.691	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.035	0.025	47.838	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.801	-0.890	48.496	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.011	0.003	43.019	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.031	0.009	47.976	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.085	-0.042	49.903	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.045	-0.023	49.518	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.003	0.019	50.725	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.810	0.890	45.284	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.925	-0.969	48.861	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.005	-0.003	51.085	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.033	0.005	44.450	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.022	0.016	44.813	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.037	0.019	40.521	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.818	-0.909	39.794	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.004	0.036	39.659	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.011	-0.004	39.811	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.032	-0.016	34.938	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.039	-0.032	35.060	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.024	0.003	32.099	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.067	0.005	36.991	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.011	-0.002	40.579	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.025	0.035	41.192	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.013	-0.004	39.789	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.004	-0.008	35.663	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.032	-0.002	35.107	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.037	0.015	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.009	0.012	39.419	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.888	-0.932	41.698	0.022	0.022	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.880	-0.940	42.304	0.044	0.044	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.043	-0.045	39.586	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.826	-0.904	39.214	0.058	0.058	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.028	-0.001	34.731	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.053	-0.026	34.857	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.033	0.016	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.025	-0.010	33.411	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.057	-0.028	30.389	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.907	-0.936	35.448	0.028	0.028	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.017	-0.014	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.772	-0.880	39.122	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.022	-0.009	41.958	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.027	-0.016	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.020	-0.016	40.343	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.017	-0.007	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.830	0.911	41.836	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.010	-0.022	38.296	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.033	-0.004	42.861	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.007	0.006	46.120	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.066	-0.004	41.282	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.041	0.017	46.186	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.021	-0.007	44.454	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.041	-0.029	40.210	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.051	-0.015	38.789	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.008	-0.001	44.667	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.065	0.044	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.003	0.002	44.123	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.119	-0.060	44.515	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.023	0.000	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.018	-0.011	35.439	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.044	0.012	36.044	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.026	0.018	26.777	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.027	-0.011	33.262	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.038	-0.006	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.059	0.033	29.484	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.049	0.011	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.030	0.006	31.278	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.013	0.001	32.444	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.019	-0.027	33.194	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.012	-0.004	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.042	0.019	34.831	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.055	0.010	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.754	-0.816	36.725	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.031	-0.018	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.015	0.000	37.457	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.785	0.855	39.817	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.720	0.822	41.201	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.009	0.009	43.314	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.815	-0.910	39.992	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.024	0.002	42.461	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.701	0.809	38.411	0.032	0.032	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.028	-0.049	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.000	0.015	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.012	-0.002	31.016	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.060	-0.030	31.885	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.051	0.028	34.733	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.032	-0.013	27.530	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.808	0.878	30.576	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.805	-0.888	31.577	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.796	-0.856	34.832	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.055	-0.035	29.587	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.063	-0.035	27.031	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.817	-0.901	28.634	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.057	-0.027	30.897	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.005	0.002	28.560	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.018	0.038	26.661	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.071	-0.022	24.041	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.752	-0.852	19.581	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.015	-0.033	21.196	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	TRP	0	0.005	0.002	22.833	0.009	0.009	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.025	-0.011	25.207	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.044	0.050	27.843	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.052	-0.025	22.692	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.029	0.011	27.023	0.012	0.012	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.810	-0.907	26.681	0.088	0.088	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.050	-0.047	25.982	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.766	-0.850	22.866	0.034	0.034	0.000	0.000	0.000	0.000
202	A	203	HIS	0	-0.110	-0.073	21.547	0.026	0.026	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.901	-0.947	20.561	0.185	0.185	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.689	0.810	17.410	0.023	0.023	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.072	-0.025	17.110	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.019	-0.009	12.856	0.043	0.043	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.832	-0.900	14.217	0.422	0.422	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.011	0.005	13.808	0.050	0.050	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.055	-0.020	11.125	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.955	0.988	14.805	-0.401	-0.401	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.017	0.012	16.887	0.045	0.045	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.016	-0.016	15.888	0.019	0.019	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.015	-0.004	18.706	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.031	0.016	21.647	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.016	0.024	23.629	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.056	-0.028	24.654	0.008	0.008	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.030	0.006	27.449	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.017	0.012	30.094	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.935	-0.968	33.340	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.000	0.005	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.025	-0.022	37.019	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.064	0.004	38.858	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.026	0.039	37.863	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.015	-0.001	32.778	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.836	-0.911	34.581	0.032	0.032	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.017	0.012	36.232	0.005	0.005	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.056	-0.008	33.009	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.033	-0.038	27.062	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.047	-0.006	31.003	0.008	0.008	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.834	0.921	34.060	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.030	-0.021	34.496	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.006	-0.001	34.725	0.007	0.007	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.022	-0.012	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.009	-0.003	28.951	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.049	-0.030	29.192	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.043	0.033	29.997	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.031	-0.009	31.174	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.833	0.913	32.138	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.008	0.001	29.314	0.008	0.008	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.026	-0.006	24.065	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.041	0.018	26.039	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.827	-0.900	27.474	0.058	0.058	0.000	0.000	0.000	0.000
243	A	244	TRP	0	-0.001	0.000	22.521	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.886	0.966	19.549	-0.173	-0.173	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.886	0.939	26.286	-0.091	-0.091	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.019	0.004	29.684	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.741	-0.829	29.921	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.004	0.000	28.942	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.026	0.012	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.056	-0.044	29.129	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.028	-0.032	25.651	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.006	-0.019	24.496	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.089	0.060	24.368	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.071	-0.049	20.153	0.032	0.032	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.033	0.006	19.275	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.033	0.032	15.527	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.006	-0.010	14.445	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.063	0.009	15.274	0.009	0.009	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.021	0.019	18.395	0.009	0.009	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.033	0.005	18.794	0.009	0.009	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.008	0.006	19.181	0.005	0.005	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.858	0.906	21.259	0.162	0.162	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.003	0.009	23.956	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.032	-0.020	23.928	0.015	0.015	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.045	0.012	25.271	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.010	0.007	26.509	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.053	-0.031	29.083	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.026	-0.008	27.856	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	HIS	0	-0.008	0.009	29.932	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.017	-0.015	31.950	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.023	0.004	33.544	0.009	0.009	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.049	-0.029	33.328	0.011	0.011	0.000	0.000	0.000	0.000
273	A	274	LEU	0	0.013	0.002	26.633	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.830	-0.903	27.784	-0.143	-0.143	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.020	-0.004	30.661	0.008	0.008	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.865	0.934	33.242	0.083	0.083	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.017	0.000	34.029	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.020	-0.028	30.924	0.005	0.005	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.014	0.002	34.605	0.005	0.005	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.035	-0.043	37.329	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.026	-0.010	37.684	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.040	-0.009	38.754	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.078	0.046	39.422	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.018	0.016	33.877	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.944	0.989	36.352	0.082	0.082	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.012	-0.005	38.541	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.048	0.029	35.322	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.077	-0.060	32.699	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.016	0.002	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.828	-0.884	36.948	-0.078	-0.078	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.715	0.835	37.956	0.064	0.064	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.034	-0.015	38.254	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.821	0.896	35.487	0.088	0.088	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.025	0.020	36.650	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.842	0.914	31.437	0.059	0.059	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.707	-0.809	32.980	-0.032	-0.032	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.010	-0.005	34.961	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.066	-0.023	31.515	0.007	0.007	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.004	-0.002	27.269	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.019	0.024	28.140	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.028	-0.028	23.597	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.844	-0.924	30.608	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.010	-0.010	29.823	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	305	SER	0	0.000	-0.014	32.204	0.005	0.005	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.004	-0.013	29.533	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.058	0.034	33.480	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.017	-0.007	35.177	0.006	0.006	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.015	0.000	33.033	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.035	-0.027	28.828	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.043	-0.008	27.298	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.825	0.879	28.650	0.092	0.092	0.000	0.000	0.000	0.000
312	A	313	ASN	0	-0.017	-0.018	26.068	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.831	-0.861	28.460	-0.114	-0.114	0.000	0.000	0.000	0.000
314	A	315	PRO	0	-0.054	-0.039	31.175	0.007	0.007	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.045	-0.051	26.384	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.042	-0.020	25.881	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.019	0.016	21.774	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.031	-0.029	21.149	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.051	0.029	23.114	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.025	-0.008	24.136	0.018	0.018	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.063	-0.049	27.354	0.014	0.014	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.025	0.023	29.244	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.833	-0.915	31.570	-0.140	-0.140	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.002	0.017	27.141	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	PHE	0	-0.030	-0.023	28.039	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.052	0.013	25.067	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	328	HIS	0	-0.019	0.002	24.184	0.020	0.020	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.027	0.004	20.837	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.011	0.036	20.138	0.015	0.015	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.019	-0.004	19.772	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.016	-0.002	17.310	0.023	0.023	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.056	0.011	15.761	0.017	0.017	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.024	0.021	15.808	-0.033	-0.033	0.000	0.000	0.000	0.000
334	A	335	CYS	0	-0.066	-0.034	16.741	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.045	0.017	18.492	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	337	PHE	0	-0.007	-0.006	19.398	0.019	0.019	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.050	0.017	23.703	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.754	-0.836	26.423	-0.196	-0.196	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.045	0.010	28.468	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.094	-0.049	31.774	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.858	0.925	27.954	0.234	0.234	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.057	0.059	29.131	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.055	-0.024	24.102	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.017	-0.017	23.614	0.017	0.017	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.022	0.004	19.484	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.050	-0.019	17.715	0.045	0.045	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.063	-0.063	9.791	-0.042	-0.042	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.019	0.003	12.904	0.067	0.067	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.013	0.016	9.981	-0.067	-0.067	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.031	0.004	9.826	0.037	0.037	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.900	0.970	9.636	-0.440	-0.440	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.002	0.010	11.739	-0.087	-0.087	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.015	0.004	15.118	0.048	0.048	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.057	-0.057	16.459	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.025	0.022	19.069	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.034	-0.019	20.502	0.005	0.005	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.009	-0.003	21.954	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.057	0.023	20.574	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.806	-0.868	14.511	-0.130	-0.130	0.000	0.000	0.000	0.000
360	A	361	PRO	0	0.029	0.016	15.379	-0.038	-0.038	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.711	0.832	10.047	-0.066	-0.066	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.022	-0.021	12.735	-0.091	-0.091	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.005	0.000	14.943	-0.038	-0.038	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.955	0.974	11.859	0.578	0.578	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.031	0.002	10.618	-0.057	-0.057	0.000	0.000	0.000	0.000
366	A	367	ILE	0	0.002	0.011	14.719	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.906	-0.964	18.314	-0.373	-0.373	0.000	0.000	0.000	0.000
368	A	369	ALA	0	0.010	0.008	15.641	0.019	0.019	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.000	0.016	17.638	0.005	0.005	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.040	-0.074	19.055	0.029	0.029	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.044	-0.014	20.263	0.028	0.028	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.015	-0.012	18.780	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.115	-0.035	21.320	0.054	0.054	0.000	0.000	0.000	0.000

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