FMO DATABASE

FMODB ID: 16J1Z

Calculation Name: 2A3V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A3V

Chain ID: B

ChEMBL ID:

UniProt ID: O68847

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4816983.589433
FMO2-HF: Nuclear repulsion	4686979.850213
FMO2-HF: Total energy	-130003.73922
FMO2-MP2: Total energy	-130387.593965

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(B:1:MET)

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

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.
-1.843	0.474	0.05	-1.22	-1.147	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.015

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	3	SER	0	0.015	-0.008	3.248	-2.368	-0.051	0.050	-1.220	-1.147	0.002
4	B	4	GLN	0	0.089	0.028	5.983	0.748	0.748	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.044	0.034	7.637	0.211	0.211	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.025	0.023	8.166	0.155	0.155	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.024	0.005	7.071	0.207	0.207	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.043	0.003	9.105	0.024	0.024	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.002	0.001	12.340	0.022	0.022	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.931	0.956	9.770	-1.012	-1.012	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.871	-0.940	12.396	0.509	0.509	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.005	0.001	14.975	-0.044	-0.044	0.000	0.000	0.000	0.000
13	B	13	MET	0	-0.033	-0.012	17.150	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.014	-0.008	13.994	0.042	0.042	0.000	0.000	0.000	0.000
15	B	15	THR	0	0.041	0.044	18.667	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.768	0.882	20.245	-0.168	-0.168	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.037	0.028	22.463	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	18	TYR	0	-0.016	0.004	21.064	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	19	ALA	0	0.014	0.003	21.511	0.029	0.029	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.966	0.959	15.262	-0.568	-0.568	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.927	0.943	17.864	-0.291	-0.291	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.015	0.026	19.674	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.063	0.038	14.822	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.907	-0.945	14.192	0.520	0.520	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.024	-0.010	15.421	-0.022	-0.022	0.000	0.000	0.000	0.000
26	B	26	TYR	0	0.039	-0.005	17.423	-0.026	-0.026	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.044	0.016	11.483	-0.034	-0.034	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.049	-0.004	13.437	-0.074	-0.074	0.000	0.000	0.000	0.000
29	B	29	TRP	0	0.011	-0.018	14.454	-0.065	-0.065	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.053	0.038	14.263	-0.048	-0.048	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.060	-0.025	10.184	-0.091	-0.091	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.925	0.971	12.767	-0.077	-0.077	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.009	-0.003	14.848	-0.035	-0.035	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.038	0.012	12.277	-0.030	-0.030	0.000	0.000	0.000	0.000
35	B	35	HIS	0	-0.059	-0.027	8.078	-0.050	-0.050	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.015	0.025	13.144	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	HIS	1	0.837	0.929	16.526	0.240	0.240	0.000	0.000	0.000	0.000
38	B	38	ASN	0	0.047	0.015	14.642	-0.034	-0.034	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.861	0.903	8.200	1.392	1.392	0.000	0.000	0.000	0.000
40	B	40	LYS	1	0.990	1.026	13.160	0.214	0.214	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.031	0.009	14.780	0.016	0.016	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.016	-0.010	15.751	0.028	0.028	0.000	0.000	0.000	0.000
43	B	43	SER	0	0.011	0.008	18.697	0.038	0.038	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.030	-0.010	19.981	0.010	0.010	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.118	-0.030	18.276	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.071	0.031	23.430	0.010	0.010	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.796	-0.906	25.763	-0.068	-0.068	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.960	0.996	26.403	0.150	0.150	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.813	-0.933	22.600	-0.166	-0.166	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.009	-0.004	23.397	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.883	-0.954	24.628	-0.047	-0.047	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.887	-0.941	24.861	-0.143	-0.143	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.044	-0.019	18.803	0.004	0.004	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.012	-0.023	23.141	0.015	0.015	0.000	0.000	0.000	0.000
55	B	55	THR	0	0.042	0.005	25.611	0.013	0.013	0.000	0.000	0.000	0.000
56	B	56	TYR	0	-0.033	0.001	19.597	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.091	-0.046	20.677	0.013	0.013	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.022	-0.001	24.401	0.012	0.012	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.036	0.016	27.909	0.008	0.008	0.000	0.000	0.000	0.000
60	B	60	GLN	0	-0.069	-0.057	24.759	0.000	0.000	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.102	0.041	23.834	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.835	0.942	24.645	0.035	0.035	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.024	0.037	23.701	0.015	0.015	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.000	-0.006	26.636	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.034	0.016	28.221	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.947	0.950	28.816	-0.077	-0.077	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.042	-0.007	24.101	0.006	0.006	0.000	0.000	0.000	0.000
68	B	68	GLN	0	0.086	0.031	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.018	-0.006	26.095	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.044	-0.014	22.270	0.003	0.003	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.029	0.021	21.594	0.005	0.005	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.067	0.033	22.573	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.001	-0.003	24.764	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.063	-0.028	19.429	0.017	0.017	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.007	0.001	19.412	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.043	0.014	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
77	B	77	PHE	0	-0.022	-0.018	19.129	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.068	-0.051	17.143	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.040	0.025	20.522	-0.019	-0.019	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.942	1.000	23.414	-0.033	-0.033	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.912	-0.977	22.522	0.058	0.058	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.052	-0.014	17.149	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.023	-0.014	18.230	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.898	0.950	22.150	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.006	0.003	24.834	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	86	PRO	0	-0.026	-0.016	26.525	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.011	0.001	25.028	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.005	-0.007	28.706	0.009	0.009	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.012	0.009	28.129	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.850	-0.915	32.113	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.014	0.002	31.456	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.947	0.984	33.857	0.008	0.008	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.111	-0.083	34.886	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	GLN	0	0.102	0.060	36.052	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ARG	1	0.929	0.977	35.029	-0.028	-0.028	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.106	0.023	36.709	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	GLN	0	0.053	0.043	33.037	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.049	-0.057	35.213	0.007	0.007	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.941	-0.968	37.634	0.049	0.049	0.000	0.000	0.000	0.000
100	B	100	ARG	1	0.856	0.938	34.615	-0.069	-0.069	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.958	0.973	31.480	-0.106	-0.106	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.078	0.041	36.846	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.060	-0.014	38.387	0.004	0.004	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.044	0.017	37.819	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.034	-0.016	38.814	0.006	0.006	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.016	-0.015	37.585	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	THR	0	0.044	0.011	41.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	108	ARG	1	1.003	0.975	44.174	-0.062	-0.062	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.900	-0.950	45.510	0.070	0.070	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.729	-0.856	41.482	0.077	0.077	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.020	-0.010	40.110	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.889	0.948	41.081	-0.065	-0.065	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.993	1.002	41.699	-0.074	-0.074	0.000	0.000	0.000	0.000
114	B	114	LEU	0	-0.050	-0.014	34.853	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.092	-0.077	37.579	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.936	-0.957	39.208	0.084	0.084	0.000	0.000	0.000	0.000
117	B	117	ILE	0	0.038	0.045	35.132	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	VAL	0	-0.120	-0.040	33.156	0.008	0.008	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.810	-0.876	31.761	0.158	0.158	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.108	0.019	34.159	0.005	0.005	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.872	0.924	29.434	-0.160	-0.160	0.000	0.000	0.000	0.000
122	B	122	HIS	0	-0.058	-0.048	27.179	0.022	0.022	0.000	0.000	0.000	0.000
123	B	123	GLN	0	0.047	-0.001	31.943	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.014	0.050	34.816	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.001	-0.014	30.817	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.024	0.000	31.394	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.953	0.980	34.191	-0.108	-0.108	0.000	0.000	0.000	0.000
128	B	128	LEU	0	0.028	0.026	34.977	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.088	-0.039	31.298	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	130	TYR	0	-0.062	-0.041	35.707	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.016	0.009	38.945	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	132	SER	0	-0.041	-0.048	38.821	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.035	0.024	38.524	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.025	0.003	34.321	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.893	0.952	31.327	-0.122	-0.122	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.038	0.012	25.542	0.005	0.005	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.036	-0.042	23.218	0.008	0.008	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.776	-0.889	27.994	0.135	0.135	0.000	0.000	0.000	0.000
139	B	139	CYS	0	0.016	0.028	30.698	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.023	-0.023	25.786	0.008	0.008	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.857	0.926	24.195	-0.218	-0.218	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.042	0.047	29.110	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	ARG	1	0.837	0.905	29.185	-0.175	-0.175	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.015	0.017	33.868	-0.009	-0.009	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.008	0.002	36.575	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.870	-0.938	35.173	0.134	0.134	0.000	0.000	0.000	0.000
147	B	147	ILE	0	-0.045	-0.022	36.754	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	148	ASP	-1	-0.816	-0.886	40.403	0.084	0.084	0.000	0.000	0.000	0.000
149	B	149	PHE	0	-0.011	-0.037	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.903	-0.933	46.413	0.076	0.076	0.000	0.000	0.000	0.000
151	B	151	TYR	0	-0.023	-0.034	48.309	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	GLY	0	-0.076	-0.027	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	ALA	0	-0.017	-0.023	44.410	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	ILE	0	0.023	0.008	37.715	0.005	0.005	0.000	0.000	0.000	0.000
155	B	155	ARG	1	0.862	0.948	39.870	-0.102	-0.102	0.000	0.000	0.000	0.000
156	B	156	ILE	0	-0.030	-0.018	34.835	0.009	0.009	0.000	0.000	0.000	0.000
157	B	157	TRP	0	0.037	0.010	34.885	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	158	GLN	0	-0.096	-0.044	32.393	0.019	0.019	0.000	0.000	0.000	0.000
159	B	159	GLY	0	-0.001	-0.004	32.496	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.990	0.995	32.866	-0.133	-0.133	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.025	-0.002	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	162	GLY	0	-0.012	0.003	37.299	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.972	1.004	37.477	-0.099	-0.099	0.000	0.000	0.000	0.000
164	B	164	ASN	0	-0.004	-0.014	37.833	0.005	0.005	0.000	0.000	0.000	0.000
165	B	165	ARG	1	0.853	0.927	36.193	-0.113	-0.113	0.000	0.000	0.000	0.000
166	B	166	THR	0	0.015	0.008	40.790	0.007	0.007	0.000	0.000	0.000	0.000
167	B	167	VAL	0	-0.046	-0.002	39.745	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	168	THR	0	0.051	0.024	42.753	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	LEU	0	0.000	0.022	41.679	0.006	0.006	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.033	0.023	43.329	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	171	LYS	1	1.033	0.993	44.552	-0.070	-0.070	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.980	-0.954	45.279	0.082	0.082	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.019	-0.018	40.215	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	TYR	0	-0.007	0.000	42.171	0.005	0.005	0.000	0.000	0.000	0.000
175	B	175	PRO	0	0.028	0.025	43.225	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	HIS	0	0.106	0.039	38.814	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.014	-0.019	38.676	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	LYS	1	0.903	0.960	38.977	-0.088	-0.088	0.000	0.000	0.000	0.000
179	B	179	GLU	-1	-0.887	-0.938	38.777	0.117	0.117	0.000	0.000	0.000	0.000
180	B	180	GLN	0	-0.028	-0.023	32.088	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	ILE	0	-0.005	-0.002	35.307	0.008	0.008	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.015	0.014	36.941	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	LEU	0	-0.063	-0.026	31.624	0.003	0.003	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.006	-0.010	32.442	0.010	0.010	0.000	0.000	0.000	0.000
185	B	185	LYS	1	0.953	0.967	33.068	-0.108	-0.108	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.979	1.002	33.899	-0.140	-0.140	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.078	-0.045	27.461	0.008	0.008	0.000	0.000	0.000	0.000
188	B	188	TYR	0	-0.032	-0.041	31.067	0.002	0.002	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.848	-0.934	32.767	0.133	0.133	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.883	0.954	27.250	-0.208	-0.208	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.764	-0.886	27.945	0.242	0.242	0.000	0.000	0.000	0.000
192	B	192	LEU	0	-0.067	-0.027	30.295	0.005	0.005	0.000	0.000	0.000	0.000
193	B	193	HIS	0	-0.012	0.000	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	GLN	0	0.016	-0.020	26.449	0.016	0.016	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.897	0.968	28.181	-0.161	-0.161	0.000	0.000	0.000	0.000
196	B	196	ASN	0	0.101	0.054	23.643	0.004	0.004	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.062	-0.048	25.485	0.013	0.013	0.000	0.000	0.000	0.000
198	B	198	GLY	0	0.066	0.055	25.887	-0.018	-0.018	0.000	0.000	0.000	0.000
199	B	199	GLY	0	0.037	0.017	27.271	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	200	VAL	0	-0.098	-0.038	26.941	0.024	0.024	0.000	0.000	0.000	0.000
201	B	201	TRP	0	-0.024	-0.009	23.549	-0.026	-0.026	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.016	-0.023	26.490	-0.017	-0.017	0.000	0.000	0.000	0.000
203	B	203	PRO	0	-0.047	-0.012	28.524	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.102	0.064	28.013	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.016	0.000	30.231	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.046	-0.030	33.127	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	207	LYN	0	0.036	0.030	27.072	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	208	GLU	-1	-0.933	-0.961	32.751	0.104	0.104	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.987	1.011	34.765	-0.102	-0.102	0.000	0.000	0.000	0.000
210	B	210	TYR	0	-0.093	-0.070	36.680	-0.010	-0.010	0.000	0.000	0.000	0.000
211	B	211	PRO	0	0.098	0.053	34.839	0.008	0.008	0.000	0.000	0.000	0.000
212	B	212	ASN	0	0.055	0.017	34.711	0.013	0.013	0.000	0.000	0.000	0.000
213	B	213	ALA	0	0.004	0.008	35.067	0.004	0.004	0.000	0.000	0.000	0.000
214	B	214	PRO	0	-0.058	-0.020	30.592	0.004	0.004	0.000	0.000	0.000	0.000
215	B	215	TYR	0	0.010	0.002	29.430	0.012	0.012	0.000	0.000	0.000	0.000
216	B	216	GLU	-1	-0.840	-0.885	33.875	0.114	0.114	0.000	0.000	0.000	0.000
217	B	217	PHE	0	-0.010	-0.007	34.567	0.004	0.004	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.880	0.952	35.578	-0.109	-0.109	0.000	0.000	0.000	0.000
219	B	219	TRP	0	0.030	0.000	33.414	0.003	0.003	0.000	0.000	0.000	0.000
220	B	220	HIS	0	0.012	0.016	30.347	0.022	0.022	0.000	0.000	0.000	0.000
221	B	221	TYR	0	-0.028	-0.022	25.313	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	222	LEU	0	0.047	0.031	30.581	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	PHE	0	0.008	-0.002	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	PRO	0	-0.019	-0.001	27.100	0.020	0.020	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.004	-0.003	21.157	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	226	PHE	0	0.058	0.020	23.131	-0.009	-0.009	0.000	0.000	0.000	0.000
227	B	227	GLN	0	-0.061	-0.047	17.637	-0.020	-0.020	0.000	0.000	0.000	0.000
228	B	228	LEU	0	0.015	0.002	21.845	0.005	0.005	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.027	-0.010	17.228	0.052	0.052	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.069	0.041	15.840	-0.050	-0.050	0.000	0.000	0.000	0.000
231	B	231	ASP	-1	-0.843	-0.898	16.977	0.418	0.418	0.000	0.000	0.000	0.000
232	B	232	PRO	0	-0.004	-0.020	15.266	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	GLU	-1	-0.911	-0.963	16.919	0.288	0.288	0.000	0.000	0.000	0.000
234	B	234	SER	0	-0.074	-0.049	19.828	-0.041	-0.041	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.905	-0.947	16.411	0.540	0.540	0.000	0.000	0.000	0.000
236	B	236	VAL	0	0.015	0.017	19.041	-0.033	-0.033	0.000	0.000	0.000	0.000
237	B	237	MET	0	-0.003	0.003	19.180	0.041	0.041	0.000	0.000	0.000	0.000
238	B	238	ARG	1	0.782	0.862	21.842	-0.319	-0.319	0.000	0.000	0.000	0.000
239	B	239	ARG	1	0.786	0.913	22.436	-0.228	-0.228	0.000	0.000	0.000	0.000
240	B	240	HIS	0	0.010	0.013	20.834	-0.025	-0.025	0.000	0.000	0.000	0.000
241	B	241	HIS	1	0.859	0.936	22.938	-0.298	-0.298	0.000	0.000	0.000	0.000
242	B	242	MET	0	0.029	0.008	23.055	0.028	0.028	0.000	0.000	0.000	0.000
243	B	243	ASN	0	0.042	0.011	18.302	-0.020	-0.020	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.806	-0.925	20.361	0.332	0.332	0.000	0.000	0.000	0.000
245	B	245	THR	0	-0.028	-0.018	19.125	-0.011	-0.011	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.036	-0.007	21.790	-0.012	-0.012	0.000	0.000	0.000	0.000
247	B	247	LEU	0	0.072	0.028	23.682	-0.015	-0.015	0.000	0.000	0.000	0.000
248	B	248	GLN	0	-0.040	-0.020	22.924	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.921	0.962	19.267	-0.339	-0.339	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.001	0.014	25.429	-0.013	-0.013	0.000	0.000	0.000	0.000
251	B	251	VAL	0	0.030	0.017	28.413	-0.010	-0.010	0.000	0.000	0.000	0.000
252	B	252	ARG	1	0.949	0.980	26.518	-0.158	-0.158	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.964	0.972	25.503	-0.196	-0.196	0.000	0.000	0.000	0.000
254	B	254	SER	0	0.049	0.014	30.396	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.011	-0.002	33.296	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.064	-0.026	32.162	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.900	-0.953	32.939	0.123	0.123	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.041	-0.024	36.107	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.031	0.015	38.032	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	260	ILE	0	-0.106	-0.036	37.765	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.845	-0.920	37.572	0.077	0.077	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.807	0.917	37.527	-0.072	-0.072	0.000	0.000	0.000	0.000
263	B	263	THR	0	-0.001	-0.024	31.887	0.005	0.005	0.000	0.000	0.000	0.000
264	B	264	VAL	0	0.040	0.033	33.245	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	THR	0	-0.046	-0.032	29.717	0.011	0.011	0.000	0.000	0.000	0.000
266	B	266	CYS	0	0.021	-0.007	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	267	HIS	0	-0.001	0.000	30.645	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	268	THR	0	0.032	0.031	33.173	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	LEU	0	0.021	0.031	34.143	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.896	0.949	35.075	-0.115	-0.115	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.005	0.023	35.479	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	272	SER	0	0.027	0.000	39.312	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	273	PHE	0	-0.008	0.023	40.313	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.007	-0.001	41.672	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	275	THR	0	0.024	-0.004	43.331	-0.004	-0.004	0.000	0.000	0.000	0.000
276	B	276	HIS	0	0.029	0.030	44.288	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	LEU	0	-0.019	0.003	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	278	LEU	0	-0.026	-0.015	46.958	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.913	-0.955	49.068	0.058	0.058	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.087	-0.035	51.091	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	281	GLY	0	0.018	0.005	53.021	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	282	ALA	0	-0.049	-0.011	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	ASP	-1	-0.739	-0.875	52.200	0.050	0.050	0.000	0.000	0.000	0.000
284	B	284	ILE	0	0.017	-0.006	48.192	0.003	0.003	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.931	0.965	48.248	-0.047	-0.047	0.000	0.000	0.000	0.000
286	B	286	THR	0	0.048	0.028	48.431	0.003	0.003	0.000	0.000	0.000	0.000
287	B	287	VAL	0	-0.011	-0.010	44.696	0.004	0.004	0.000	0.000	0.000	0.000
288	B	288	GLN	0	-0.070	-0.054	44.315	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	GLU	-1	-0.955	-0.978	43.612	0.069	0.069	0.000	0.000	0.000	0.000
290	B	290	GLN	0	0.028	0.018	43.353	0.009	0.009	0.000	0.000	0.000	0.000
291	B	291	LEU	0	-0.069	-0.033	39.797	0.009	0.009	0.000	0.000	0.000	0.000
292	B	292	GLY	0	-0.001	-0.012	38.675	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	HIS	0	-0.073	-0.019	38.520	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	294	THR	0	0.089	0.041	40.185	0.000	0.000	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.867	-0.938	42.875	0.051	0.051	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.062	0.033	44.179	0.002	0.002	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.963	0.991	45.392	-0.042	-0.042	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.090	-0.041	39.691	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	THR	0	0.018	-0.034	42.655	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	GLN	0	0.001	-0.005	44.124	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	ILE	0	0.024	0.033	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.119	-0.102	38.437	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	THR	0	0.010	-0.001	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.047	-0.011	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	305	VAL	0	0.004	0.005	45.941	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.002	0.003	48.059	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	307	ASP	-1	-0.858	-0.926	50.872	0.044	0.044	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.924	0.958	48.770	-0.044	-0.044	0.000	0.000	0.000	0.000
309	B	309	GLY	0	0.013	0.014	51.781	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	310	ALA	0	0.008	-0.004	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	311	SER	0	-0.023	-0.010	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	312	GLY	0	-0.031	-0.002	55.697	0.000	0.000	0.000	0.000	0.000	0.000
313	B	313	VAL	0	-0.040	-0.017	55.880	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	314	LEU	0	0.006	0.005	57.321	0.000	0.000	0.000	0.000	0.000	0.000
315	B	315	SER	0	0.011	0.006	57.244	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	316	PRO	0	0.067	0.008	59.051	0.000	0.000	0.000	0.000	0.000	0.000
317	B	317	LEU	0	0.007	0.005	58.752	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	318	SER	0	-0.064	-0.030	60.522	0.000	0.000	0.000	0.000	0.000	0.000
319	B	319	ARG	1	0.908	0.970	62.492	-0.024	-0.024	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.036	0.028	64.854	-0.001	-0.001	0.000	0.000	0.000	0.000

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