FMO DATABASE

FMODB ID: 3J6YL

Calculation Name: 3HJ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJ4

Chain ID: A

ChEMBL ID:

UniProt ID: C7AJA4

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6636500.628836
FMO2-HF: Nuclear repulsion	6481586.308725
FMO2-HF: Total energy	-154914.320111
FMO2-MP2: Total energy	-155363.119516

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-4.515	-0.531	1.552	-1.563	-3.972	0

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.013

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	5	LYS	1	0.932	0.972	3.690	-3.235	-1.723	0.001	-0.535	-0.978	0.002
4	A	6	ARG	1	0.891	0.937	2.363	-3.219	-1.780	1.388	-0.760	-2.067	-0.002
5	A	7	GLU	-1	-0.777	-0.871	2.770	-1.220	-0.333	0.165	-0.260	-0.792	0.000
6	A	8	PHE	0	-0.017	-0.002	5.233	0.143	0.243	-0.001	-0.005	-0.093	0.000
7	A	9	ILE	0	0.012	0.003	7.847	0.024	0.024	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.898	0.932	7.024	0.230	0.230	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.011	0.012	9.260	0.012	0.012	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.033	-0.015	11.078	0.033	0.033	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.030	0.003	13.205	0.010	0.010	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.010	0.006	13.665	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.020	0.021	15.296	0.014	0.014	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.012	-0.031	17.245	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.755	0.841	18.327	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.029	-0.009	19.377	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.106	-0.056	21.080	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.008	0.001	22.968	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.048	-0.028	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.036	0.030	28.615	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.034	-0.004	29.398	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.937	-0.965	32.145	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.027	-0.005	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.010	-0.004	34.536	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.024	0.011	37.069	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.022	0.012	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.008	-0.007	36.101	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.005	0.006	39.335	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.798	-0.895	42.222	0.005	0.005	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.054	-0.013	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.024	-0.026	43.098	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.837	0.896	45.001	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.863	0.933	42.075	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.002	-0.012	45.247	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.050	-0.029	48.198	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.872	-0.942	50.848	0.005	0.005	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.025	-0.015	48.985	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.008	-0.005	52.230	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.078	-0.053	53.833	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.019	0.015	56.152	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.061	-0.024	56.138	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.037	-0.017	56.067	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.014	-0.010	59.047	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.954	0.955	59.063	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.025	0.034	54.510	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.005	0.003	49.431	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.016	0.008	46.870	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.816	-0.891	44.878	0.023	0.023	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.045	0.014	39.954	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.036	-0.028	40.105	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.080	0.054	36.917	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.027	-0.042	31.892	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.026	-0.005	33.206	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.020	0.016	35.101	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.023	-0.012	32.890	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.053	0.020	31.483	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.055	-0.036	26.804	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.103	-0.051	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.072	0.045	25.917	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.021	-0.014	27.928	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.038	0.015	29.063	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.089	-0.027	30.419	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.848	-0.917	32.498	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.046	-0.025	35.930	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.891	-0.934	38.494	0.019	0.019	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.013	-0.021	41.105	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.034	-0.009	44.449	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.012	0.010	47.372	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.005	-0.015	50.809	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.017	-0.017	53.734	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.897	0.929	57.286	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.025	-0.025	60.718	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.029	0.038	52.995	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.055	0.019	57.415	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.031	0.018	52.861	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	TRP	0	-0.008	-0.006	54.184	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.014	0.009	57.185	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.013	0.007	54.127	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.052	-0.043	56.944	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.002	0.031	58.326	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.868	-0.940	61.868	0.009	0.009	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.880	0.918	62.969	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.015	0.001	59.803	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.759	-0.853	58.088	0.013	0.013	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.855	-0.912	59.230	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.016	-0.011	61.525	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.051	0.014	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.004	-0.002	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.805	0.911	58.229	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.907	0.966	57.120	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	MET	0	0.026	0.018	50.462	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.043	-0.027	54.747	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.769	0.875	56.942	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.053	0.015	49.125	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.061	0.032	52.224	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.905	0.945	53.261	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.763	-0.869	55.122	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.021	0.009	49.684	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.023	-0.011	50.881	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.060	-0.015	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.069	-0.031	51.949	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.008	0.012	49.769	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.076	-0.013	46.176	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.888	-0.952	42.854	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.847	-0.926	44.215	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.018	0.001	46.290	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.768	0.880	46.526	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.029	-0.026	49.059	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.001	0.004	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.900	0.951	51.597	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.024	0.014	52.700	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.739	0.834	54.739	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.020	0.010	49.938	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.064	-0.016	51.371	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.041	0.017	46.751	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.072	-0.047	48.576	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.052	-0.032	43.048	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.017	-0.017	44.041	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.056	0.049	39.889	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.731	-0.840	40.757	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.068	0.028	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.106	-0.042	41.190	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.053	-0.076	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.042	0.034	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.049	-0.020	35.392	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.004	0.012	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	CYS	0	-0.049	-0.023	38.918	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.784	-0.874	41.561	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.024	-0.007	43.448	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.003	-0.002	46.510	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.014	-0.022	48.762	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.001	0.003	50.781	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.004	0.012	44.205	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.018	-0.011	45.947	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.036	0.018	45.154	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.057	0.028	41.758	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.017	-0.009	41.074	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.813	-0.914	41.770	0.032	0.032	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.036	-0.028	37.506	0.004	0.004	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.028	-0.003	36.940	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.844	0.924	36.781	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.000	0.015	36.451	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.047	-0.030	32.325	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.020	-0.009	32.711	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.016	0.016	33.508	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.015	-0.013	30.005	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.906	0.970	28.115	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.031	-0.037	29.045	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.020	0.037	28.956	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.005	-0.017	21.762	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.013	0.000	25.633	0.007	0.007	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.752	-0.845	21.395	0.070	0.070	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.022	0.009	20.113	0.010	0.010	0.000	0.000	0.000	0.000
154	A	156	TYR	0	0.011	-0.020	21.915	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.002	-0.005	24.283	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.028	0.016	18.625	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.024	-0.035	20.036	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.031	-0.018	21.010	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	HIS	0	-0.031	-0.012	19.945	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.021	0.007	16.251	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.000	0.006	20.184	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.884	0.939	22.421	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.002	0.014	20.446	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.026	0.009	19.511	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.020	-0.008	21.294	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.934	0.957	24.944	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.036	0.048	21.559	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.787	0.866	20.325	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.788	-0.857	24.259	0.003	0.003	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.028	0.001	25.668	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.092	-0.050	27.155	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.071	0.026	29.782	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.023	-0.003	32.316	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.905	-0.947	35.841	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.821	0.902	32.001	0.005	0.005	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.055	-0.033	35.796	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.012	-0.013	31.290	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.023	0.010	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ASN	0	0.028	0.030	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	SER	0	0.095	0.011	30.197	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.025	0.051	31.035	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	THR	0	0.022	-0.015	33.004	0.004	0.004	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.031	0.004	26.986	0.005	0.005	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.013	-0.022	28.421	0.009	0.009	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.005	0.000	29.368	0.007	0.007	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.036	-0.008	28.855	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.031	0.025	25.114	0.009	0.009	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.041	0.023	26.452	0.012	0.012	0.000	0.000	0.000	0.000
189	A	191	MET	0	-0.035	0.028	28.689	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.015	-0.001	23.755	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.009	0.004	23.154	0.010	0.010	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.048	-0.034	26.498	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.811	-0.846	28.264	0.109	0.109	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.056	-0.020	22.411	0.007	0.007	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.009	0.007	26.378	0.007	0.007	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.034	-0.022	22.537	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.002	-0.007	26.930	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.019	0.038	30.093	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.022	0.006	33.709	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.020	0.016	34.296	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.010	-0.008	38.788	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.890	0.948	41.290	-0.044	-0.044	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.004	0.014	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.121	-0.102	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.050	0.037	47.808	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.872	-0.926	49.414	0.024	0.024	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.044	-0.036	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.013	-0.002	49.452	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.865	-0.909	45.656	0.035	0.035	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.040	-0.028	39.247	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.013	-0.024	43.686	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.030	0.001	41.114	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.057	0.035	41.828	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.752	-0.837	42.917	0.044	0.044	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.030	-0.020	37.915	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.898	-0.957	38.498	0.044	0.044	0.000	0.000	0.000	0.000
217	A	219	MET	0	-0.030	-0.024	39.433	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.067	-0.013	37.312	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.039	-0.038	33.150	0.005	0.005	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.056	-0.007	35.201	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.845	-0.927	36.468	0.062	0.062	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.026	-0.009	29.137	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.827	0.913	31.148	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.012	0.023	24.961	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	PRO	0	0.000	-0.007	23.980	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.087	0.032	25.374	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.007	0.014	18.384	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.028	0.005	21.076	0.013	0.013	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.835	-0.905	22.843	0.101	0.101	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.139	-0.074	20.609	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.044	-0.032	17.604	0.010	0.010	0.000	0.000	0.000	0.000
232	A	234	HIS	1	0.806	0.897	19.834	-0.110	-0.110	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.877	-0.924	21.024	0.077	0.077	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.831	-0.906	14.537	0.192	0.192	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.726	-0.858	14.854	0.114	0.114	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.924	-0.963	8.679	0.237	0.237	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.860	0.921	11.829	-0.126	-0.126	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.006	-0.007	14.225	0.030	0.030	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.033	-0.005	12.854	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.877	-0.934	10.005	0.984	0.984	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.006	0.015	12.726	0.016	0.016	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.001	-0.003	15.817	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	PHE	0	0.003	0.001	10.510	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	PHE	0	0.029	0.016	14.133	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	247	CYS	0	-0.015	-0.017	15.993	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.007	-0.002	15.602	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	249	GLN	0	-0.033	-0.020	12.248	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.826	0.918	16.470	-0.380	-0.380	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.004	0.003	20.512	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.021	0.008	19.153	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.807	-0.901	20.240	0.236	0.236	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.062	-0.053	21.969	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.021	-0.039	25.078	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.039	-0.008	23.417	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.814	0.893	22.697	-0.189	-0.189	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.052	-0.018	27.682	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.784	-0.867	30.333	0.058	0.058	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.027	0.004	30.958	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.075	-0.049	35.752	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	262	ALA	0	-0.011	-0.006	38.137	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.024	0.026	36.428	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	THR	0	-0.077	-0.051	37.239	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.028	0.010	32.653	0.005	0.005	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.031	-0.059	35.249	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.051	0.028	32.388	0.004	0.004	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.000	0.015	35.835	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.065	-0.055	38.754	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.055	0.021	33.455	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.850	0.892	32.281	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.833	0.927	36.100	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.112	0.075	39.700	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.812	0.884	38.730	-0.049	-0.049	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.029	-0.034	42.859	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.031	-0.018	44.228	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	277	TYR	0	-0.020	-0.031	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.745	-0.825	44.829	0.029	0.029	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.929	0.971	47.704	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.080	-0.045	45.569	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.035	0.026	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.861	0.909	49.109	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.980	0.990	49.156	-0.037	-0.037	0.000	0.000	0.000	0.000
282	A	284	HIS	0	-0.035	-0.020	49.467	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.022	0.000	51.436	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.946	-0.954	53.772	0.025	0.025	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.019	-0.001	53.278	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.025	-0.005	51.984	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.034	-0.002	55.424	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	SER	0	-0.040	-0.026	58.506	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.758	0.872	57.053	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.883	0.933	54.837	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.821	0.884	59.618	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.016	-0.006	62.383	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.818	-0.926	59.710	0.017	0.017	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.023	-0.023	59.748	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.844	-0.936	64.342	0.013	0.013	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.845	0.943	64.099	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	299	HIS	0	-0.066	-0.048	64.545	0.000	0.000	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.013	0.000	66.626	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.062	-0.025	69.659	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.969	-0.988	68.626	0.011	0.011	0.000	0.000	0.000	0.000
301	A	303	HIS	1	0.793	0.902	68.259	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	304	LYS	1	1.014	1.013	71.270	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.872	-0.922	72.008	0.009	0.009	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.835	-0.905	68.134	0.009	0.009	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.049	0.008	69.691	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	PRO	0	-0.041	-0.042	71.923	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.016	0.005	65.684	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.810	-0.895	66.930	0.011	0.011	0.000	0.000	0.000	0.000
309	A	311	GLU	-1	-0.765	-0.867	66.178	0.015	0.015	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.073	-0.029	65.215	0.001	0.001	0.000	0.000	0.000	0.000
311	A	313	ASP	-1	-0.759	-0.865	62.518	0.013	0.013	0.000	0.000	0.000	0.000
312	A	314	PHE	0	0.008	0.002	61.197	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	SER	0	-0.026	-0.017	60.584	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	ALA	0	0.014	0.010	59.286	0.001	0.001	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.004	-0.001	57.010	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	MET	0	0.028	0.015	55.656	0.001	0.001	0.000	0.000	0.000	0.000
317	A	319	GLN	0	0.028	0.028	54.555	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.024	-0.018	51.534	0.002	0.002	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.790	-0.880	51.169	0.024	0.024	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.011	-0.006	50.248	0.002	0.002	0.000	0.000	0.000	0.000
321	A	323	THR	0	-0.098	-0.044	49.781	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	GLN	0	-0.021	-0.020	46.583	0.002	0.002	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.810	0.894	45.279	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	326	PRO	0	0.012	0.029	44.405	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	SER	0	0.016	-0.029	44.082	0.002	0.002	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.012	-0.010	43.794	0.003	0.003	0.000	0.000	0.000	0.000
327	A	329	SER	0	0.010	0.016	40.742	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.021	0.005	38.106	0.003	0.003	0.000	0.000	0.000	0.000
329	A	331	TYR	0	0.017	-0.005	31.837	0.001	0.001	0.000	0.000	0.000	0.000
330	A	332	VAL	0	0.003	0.012	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.003	-0.008	34.249	0.005	0.005	0.000	0.000	0.000	0.000
332	A	334	GLU	-1	-0.772	-0.844	37.165	0.047	0.047	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.804	-0.887	38.177	0.042	0.042	0.000	0.000	0.000	0.000
334	A	336	PHE	0	0.031	0.003	35.660	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	337	VAL	0	0.010	0.017	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	338	ASN	0	-0.026	-0.028	43.381	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	339	TYR	0	-0.015	-0.029	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.014	0.017	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ASN	0	0.003	0.006	40.171	0.004	0.004	0.000	0.000	0.000	0.000
340	A	342	CYS	0	-0.062	-0.038	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	343	GLY	0	0.039	0.011	37.284	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.845	0.947	37.920	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.940	0.960	40.185	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	346	VAL	0	-0.031	0.017	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	347	GLN	0	0.035	0.020	38.039	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.046	0.005	37.751	0.002	0.002	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.025	-0.015	37.871	0.002	0.002	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.955	0.984	33.735	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	351	VAL	0	0.031	0.026	33.000	0.002	0.002	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.967	0.983	28.869	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	353	HIS	0	-0.028	-0.017	27.474	0.004	0.004	0.000	0.000	0.000	0.000
352	A	354	ILE	0	0.046	0.030	27.980	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLN	0	0.033	0.021	27.369	0.003	0.003	0.000	0.000	0.000	0.000
354	A	356	GLN	0	0.013	0.013	23.858	0.011	0.011	0.000	0.000	0.000	0.000
355	A	357	GLU	-1	-0.764	-0.861	22.515	0.034	0.034	0.000	0.000	0.000	0.000
356	A	358	PHE	0	-0.015	-0.012	22.476	0.008	0.008	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.033	-0.026	21.850	0.026	0.026	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.830	0.925	17.346	0.006	0.006	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.002	0.005	17.253	0.016	0.016	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.803	0.853	16.987	-0.195	-0.195	0.000	0.000	0.000	0.000
361	A	363	GLU	-1	-0.861	-0.918	16.597	0.156	0.156	0.000	0.000	0.000	0.000
362	A	364	MET	0	-0.026	-0.020	13.506	0.032	0.032	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.016	-0.007	12.231	0.065	0.065	0.000	0.000	0.000	0.000
364	A	366	ILE	0	-0.047	-0.014	12.364	0.126	0.126	0.000	0.000	0.000	0.000
365	A	367	ASP	-1	-0.791	-0.854	12.664	0.334	0.334	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.821	0.911	11.243	-0.090	-0.090	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.856	-0.920	7.544	1.520	1.520	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.018	-0.031	5.406	0.424	0.424	0.000	0.000	0.000	0.000
369	A	371	GLU	-1	-0.982	-0.993	5.194	-0.377	-0.331	-0.001	-0.003	-0.042	0.000
370	A	372	LEU	0	-0.016	0.012	7.340	-0.269	-0.269	0.000	0.000	0.000	0.000
371	A	373	LYS	1	0.905	0.935	6.632	0.049	0.049	0.000	0.000	0.000	0.000
372	A	374	PHE	0	0.033	0.020	9.056	0.103	0.103	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.855	-0.941	11.686	-0.209	-0.209	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.863	-0.906	12.508	-0.111	-0.111	0.000	0.000	0.000	0.000
375	A	377	VAL	0	-0.023	-0.006	12.647	0.034	0.034	0.000	0.000	0.000	0.000
376	A	378	PHE	0	-0.038	-0.032	14.663	0.029	0.029	0.000	0.000	0.000	0.000
377	A	379	ARG	1	0.853	0.932	17.047	0.107	0.107	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.934	-0.959	18.595	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	381	SER	0	-0.064	-0.057	22.252	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.943	-0.963	24.295	-0.044	-0.044	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.087	-0.048	26.288	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)