FMO DATABASE

FMODB ID: L77V9

Calculation Name: 4OPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPF

Chain ID: A

ChEMBL ID:

UniProt ID: B2WW42

Base Structure: X-ray

Registration Date: 2023-09-27

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5726400.70378
FMO2-HF: Nuclear repulsion	5591098.272299
FMO2-HF: Total energy	-135302.43148
FMO2-MP2: Total energy	-135700.881336

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:6120:PRO)

Summations of interaction energy for fragment #1(A:6120:PRO)

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.
-6.788	-1.516	0.526	-2.185	-3.61	-0.007

Interaction energy analysis for fragmet #1(A:6120:PRO)

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 : 0.017

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	6122	ASP	-1	-0.801	-0.880	3.828	-3.887	-1.766	-0.022	-0.930	-1.168	0.003
4	A	6123	ILE	0	-0.030	-0.014	6.324	0.348	0.348	0.000	0.000	0.000	0.000
5	A	6124	ALA	0	0.018	0.024	9.627	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6125	VAL	0	-0.010	-0.015	12.814	0.070	0.070	0.000	0.000	0.000	0.000
7	A	6126	VAL	0	0.012	-0.009	15.726	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	6127	GLY	0	0.002	0.009	18.487	0.020	0.020	0.000	0.000	0.000	0.000
9	A	6128	MET	0	-0.116	-0.054	20.479	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	6129	SER	0	-0.010	-0.036	22.533	0.002	0.002	0.000	0.000	0.000	0.000
11	A	6130	GLY	0	0.000	-0.014	25.067	0.002	0.002	0.000	0.000	0.000	0.000
12	A	6131	ARG	1	0.781	0.885	27.374	0.041	0.041	0.000	0.000	0.000	0.000
13	A	6132	PHE	0	0.013	-0.005	25.343	0.007	0.007	0.000	0.000	0.000	0.000
14	A	6133	PRO	0	0.052	0.033	31.294	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	6134	GLY	0	0.015	0.000	33.782	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	6135	ALA	0	-0.081	-0.042	31.546	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	6136	PRO	0	0.047	0.015	32.394	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	6137	ASP	-1	-0.851	-0.918	30.912	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	6138	LEU	0	0.036	0.004	24.513	0.003	0.003	0.000	0.000	0.000	0.000
20	A	6139	ASP	-1	-0.905	-0.929	28.453	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	6140	ALA	0	-0.067	-0.041	30.662	0.004	0.004	0.000	0.000	0.000	0.000
22	A	6141	TYR	0	-0.026	-0.028	24.841	0.008	0.008	0.000	0.000	0.000	0.000
23	A	6142	TRP	0	0.048	0.015	24.728	0.004	0.004	0.000	0.000	0.000	0.000
24	A	6143	ARG	1	0.984	0.999	28.890	0.068	0.068	0.000	0.000	0.000	0.000
25	A	6144	LEU	0	-0.024	-0.002	31.252	0.004	0.004	0.000	0.000	0.000	0.000
26	A	6145	LEU	0	-0.019	-0.022	26.184	0.006	0.006	0.000	0.000	0.000	0.000
27	A	6146	SER	0	-0.051	-0.039	29.155	0.005	0.005	0.000	0.000	0.000	0.000
28	A	6147	GLU	-1	-0.876	-0.933	30.401	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	6148	GLY	0	-0.038	0.000	32.658	0.004	0.004	0.000	0.000	0.000	0.000
30	A	6149	ARG	1	0.870	0.929	33.635	0.042	0.042	0.000	0.000	0.000	0.000
31	A	6150	SER	0	-0.026	-0.037	34.092	0.001	0.001	0.000	0.000	0.000	0.000
32	A	6151	ALA	0	-0.009	0.000	35.265	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	6152	ILE	0	-0.067	-0.007	35.398	0.002	0.002	0.000	0.000	0.000	0.000
34	A	6153	ALA	0	-0.017	-0.012	38.169	0.000	0.000	0.000	0.000	0.000	0.000
35	A	6169	GLY	0	0.028	-0.006	36.462	0.000	0.000	0.000	0.000	0.000	0.000
36	A	6170	LEU	0	-0.021	-0.007	35.848	0.002	0.002	0.000	0.000	0.000	0.000
37	A	6171	LEU	0	-0.032	-0.010	32.666	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	6172	ASP	-1	-0.900	-0.946	36.633	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	6173	LEU	0	-0.083	-0.048	35.822	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	6174	GLU	-1	-0.917	-0.962	39.548	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	6175	GLY	0	-0.019	-0.001	41.446	0.000	0.000	0.000	0.000	0.000	0.000
42	A	6176	PHE	0	-0.025	-0.031	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	6177	ASP	-1	-0.787	-0.904	39.488	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	6178	PRO	0	0.005	0.000	39.994	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	6179	GLY	0	0.045	0.025	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	6180	HIS	0	-0.027	-0.001	36.239	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	6181	PHE	0	-0.066	-0.040	33.327	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	6182	HIS	0	-0.033	-0.008	37.882	0.004	0.004	0.000	0.000	0.000	0.000
49	A	6183	LEU	0	-0.015	0.003	37.571	0.003	0.003	0.000	0.000	0.000	0.000
50	A	6184	SER	0	-0.024	-0.014	41.776	0.000	0.000	0.000	0.000	0.000	0.000
51	A	6185	ASP	-1	-0.843	-0.956	44.107	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	6186	ALA	0	-0.027	-0.009	45.882	0.001	0.001	0.000	0.000	0.000	0.000
53	A	6187	ASP	-1	-0.833	-0.916	41.897	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	6188	ALA	0	-0.008	-0.018	41.014	0.002	0.002	0.000	0.000	0.000	0.000
55	A	6189	ALA	0	-0.044	-0.023	41.835	0.002	0.002	0.000	0.000	0.000	0.000
56	A	6190	ALA	0	-0.018	-0.002	43.496	0.002	0.002	0.000	0.000	0.000	0.000
57	A	6191	MET	0	-0.032	-0.004	36.085	0.002	0.002	0.000	0.000	0.000	0.000
58	A	6192	ASP	-1	-0.800	-0.852	34.642	0.010	0.010	0.000	0.000	0.000	0.000
59	A	6193	PRO	0	0.075	0.024	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	6194	GLN	0	-0.002	-0.015	31.885	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	6195	ALA	0	-0.023	-0.014	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	6196	LEU	0	-0.007	-0.005	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	6197	LEU	0	0.014	0.014	31.607	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	6198	LEU	0	0.018	0.002	26.827	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	6199	LEU	0	-0.018	0.014	29.295	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	6200	GLU	-1	-0.779	-0.857	31.216	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	6201	GLU	-1	-0.775	-0.870	27.865	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	6202	THR	0	-0.020	-0.016	25.530	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	6203	LEU	0	-0.002	0.010	27.135	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	6204	PHE	0	-0.029	-0.026	29.283	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	6205	ALA	0	-0.002	0.004	23.571	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	6206	PHE	0	-0.009	-0.010	23.579	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	6207	CYS	0	-0.010	0.006	26.200	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	6208	ASP	-1	-0.764	-0.862	23.705	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	6209	ALA	0	0.001	-0.005	22.509	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	6210	GLY	0	-0.020	0.000	23.894	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	6211	TYR	0	-0.140	-0.099	21.797	0.000	0.000	0.000	0.000	0.000	0.000
78	A	6212	ALA	0	0.026	0.007	27.344	0.010	0.010	0.000	0.000	0.000	0.000
79	A	6213	PRO	0	0.024	-0.011	29.467	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	6214	ASP	-1	-0.883	-0.948	30.199	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	6215	GLU	-1	-0.886	-0.938	27.818	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	6216	LEU	0	-0.050	-0.034	23.966	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	6217	LYS	1	0.903	0.974	26.816	0.075	0.075	0.000	0.000	0.000	0.000
84	A	6218	GLY	0	-0.028	-0.019	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	6219	ARG	1	0.839	0.922	22.158	0.185	0.185	0.000	0.000	0.000	0.000
86	A	6220	GLY	0	0.023	0.017	21.490	0.015	0.015	0.000	0.000	0.000	0.000
87	A	6221	ILE	0	-0.008	-0.013	19.955	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	6222	GLY	0	0.038	0.020	19.473	0.021	0.021	0.000	0.000	0.000	0.000
89	A	6223	VAL	0	-0.040	-0.009	20.572	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	6224	TYR	0	0.007	0.002	17.942	0.012	0.012	0.000	0.000	0.000	0.000
91	A	6225	VAL	0	0.015	0.002	20.889	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	6226	GLY	0	-0.005	-0.006	23.146	0.017	0.017	0.000	0.000	0.000	0.000
93	A	6227	GLY	0	0.024	-0.022	23.769	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	6228	ARG	1	0.884	0.950	27.467	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	6229	SER	0	-0.016	-0.001	30.615	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	6230	ARG	1	0.920	0.961	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	6249	GLY	0	0.033	0.016	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	6250	GLN	0	0.032	-0.009	31.960	0.002	0.002	0.000	0.000	0.000	0.000
99	A	6251	ASN	0	0.035	-0.002	27.124	0.010	0.010	0.000	0.000	0.000	0.000
100	A	6252	TYR	0	-0.050	-0.072	29.531	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	6253	LEU	0	0.009	0.017	28.741	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	6254	ALA	0	0.029	0.025	25.499	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	6255	ALA	0	0.002	-0.012	27.232	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	6256	ASN	0	0.030	-0.006	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	6257	LEU	0	0.004	0.018	26.127	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	6258	SER	0	0.029	0.013	26.042	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	6259	HIS	0	-0.023	-0.005	28.403	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	6260	HIS	0	0.007	0.008	32.124	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	6261	PHE	0	-0.044	-0.028	28.538	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	6262	ASP	-1	-0.809	-0.899	29.676	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	6263	LEU	0	-0.036	0.001	24.403	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	6264	ARG	1	0.829	0.898	25.158	0.075	0.075	0.000	0.000	0.000	0.000
113	A	6265	GLY	0	-0.005	0.015	21.459	0.004	0.004	0.000	0.000	0.000	0.000
114	A	6266	PRO	0	0.004	-0.005	19.251	0.010	0.010	0.000	0.000	0.000	0.000
115	A	6267	SER	0	0.026	0.008	22.166	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	6268	THR	0	-0.058	-0.021	21.671	0.017	0.017	0.000	0.000	0.000	0.000
117	A	6269	VAL	0	0.030	0.024	23.474	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	6270	VAL	0	-0.067	-0.036	20.814	0.015	0.015	0.000	0.000	0.000	0.000
119	A	6271	ASP	-1	-0.773	-0.895	24.140	0.062	0.062	0.000	0.000	0.000	0.000
120	A	6272	THR	0	-0.014	-0.020	22.317	0.007	0.007	0.000	0.000	0.000	0.000
121	A	6273	ALA	0	0.009	0.000	24.675	0.006	0.006	0.000	0.000	0.000	0.000
122	A	6274	CYS	0	-0.017	0.020	23.942	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	6275	SER	0	0.064	0.041	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	6276	SER	0	-0.041	-0.021	20.254	0.010	0.010	0.000	0.000	0.000	0.000
125	A	6277	ALA	0	0.077	0.030	20.525	0.004	0.004	0.000	0.000	0.000	0.000
126	A	6278	LEU	0	0.003	0.007	15.590	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	6279	VAL	0	-0.019	-0.014	15.727	0.031	0.031	0.000	0.000	0.000	0.000
128	A	6280	ALA	0	0.002	0.003	16.834	0.014	0.014	0.000	0.000	0.000	0.000
129	A	6281	LEU	0	0.018	0.004	12.875	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	6282	HIS	0	-0.022	-0.007	11.635	0.012	0.012	0.000	0.000	0.000	0.000
131	A	6283	HIS	0	-0.009	-0.010	12.765	0.049	0.049	0.000	0.000	0.000	0.000
132	A	6284	ALA	0	0.054	0.034	14.511	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	6285	ALA	0	-0.027	-0.021	8.930	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	6286	GLN	0	-0.080	-0.047	9.985	0.152	0.152	0.000	0.000	0.000	0.000
135	A	6287	ALA	0	0.058	0.040	11.239	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	6288	LEU	0	-0.027	-0.014	11.139	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	6289	ARG	1	0.886	0.941	3.202	-2.672	-2.256	0.008	-0.135	-0.288	0.001
138	A	6290	SER	0	-0.048	-0.017	8.491	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	6291	GLY	0	-0.002	0.006	11.102	0.002	0.002	0.000	0.000	0.000	0.000
140	A	6292	ASP	-1	-0.920	-0.953	13.268	0.042	0.042	0.000	0.000	0.000	0.000
141	A	6293	VAL	0	-0.089	-0.044	15.215	0.012	0.012	0.000	0.000	0.000	0.000
142	A	6294	GLU	-1	-0.863	-0.918	15.170	-0.271	-0.271	0.000	0.000	0.000	0.000
143	A	6295	ALA	0	-0.028	-0.030	16.450	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	6296	ALA	0	-0.006	-0.004	15.985	0.043	0.043	0.000	0.000	0.000	0.000
145	A	6297	VAL	0	0.035	0.026	17.900	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	6298	VAL	0	-0.030	-0.017	16.153	0.025	0.025	0.000	0.000	0.000	0.000
147	A	6299	ALA	0	0.025	0.013	19.537	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	6300	GLY	0	-0.024	-0.006	22.508	0.019	0.019	0.000	0.000	0.000	0.000
149	A	6301	VAL	0	-0.027	-0.021	24.299	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	6302	THR	0	-0.027	-0.022	28.057	0.011	0.011	0.000	0.000	0.000	0.000
151	A	6303	LEU	0	0.012	0.008	30.965	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	6304	LEU	0	-0.042	-0.036	34.595	0.006	0.006	0.000	0.000	0.000	0.000
153	A	6305	PRO	0	-0.028	-0.001	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	6326	HIS	0	-0.006	-0.026	35.470	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	6327	VAL	0	0.010	0.025	29.524	0.003	0.003	0.000	0.000	0.000	0.000
156	A	6328	PHE	0	0.000	-0.011	25.940	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	6329	ASP	-1	-0.789	-0.907	31.870	0.025	0.025	0.000	0.000	0.000	0.000
158	A	6330	ARG	1	0.991	0.977	35.625	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	6331	ARG	1	0.832	0.927	38.824	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	6332	ALA	0	-0.080	-0.021	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	6333	ARG	1	0.974	0.978	36.788	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	6334	GLY	0	0.007	0.029	34.039	0.000	0.000	0.000	0.000	0.000	0.000
163	A	6335	PHE	0	-0.042	-0.034	30.795	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	6336	THR	0	0.025	0.002	34.924	0.003	0.003	0.000	0.000	0.000	0.000
165	A	6337	PRO	0	-0.041	-0.010	34.091	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	6338	ALA	0	0.000	0.006	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	6339	GLU	-1	-0.801	-0.881	32.713	0.002	0.002	0.000	0.000	0.000	0.000
168	A	6340	GLY	0	-0.003	-0.022	29.494	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	6341	VAL	0	-0.025	-0.004	27.572	0.006	0.006	0.000	0.000	0.000	0.000
170	A	6342	GLY	0	0.008	0.013	24.224	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	6343	VAL	0	-0.005	-0.010	22.691	0.010	0.010	0.000	0.000	0.000	0.000
172	A	6344	LEU	0	-0.012	-0.013	16.691	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	6345	LEU	0	0.008	0.009	19.338	0.018	0.018	0.000	0.000	0.000	0.000
174	A	6346	LEU	0	-0.045	-0.029	13.309	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	6347	LYS	1	0.949	0.970	14.396	0.403	0.403	0.000	0.000	0.000	0.000
176	A	6348	PRO	0	0.019	0.022	10.660	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	6349	LEU	0	0.028	0.003	8.439	0.112	0.112	0.000	0.000	0.000	0.000
178	A	6350	ALA	0	0.029	0.014	10.502	0.124	0.124	0.000	0.000	0.000	0.000
179	A	6351	ALA	0	-0.009	-0.007	12.211	0.118	0.118	0.000	0.000	0.000	0.000
180	A	6352	ALA	0	0.005	0.001	14.392	0.075	0.075	0.000	0.000	0.000	0.000
181	A	6353	GLU	-1	-0.972	-0.994	12.701	-0.761	-0.761	0.000	0.000	0.000	0.000
182	A	6354	ALA	0	-0.001	0.007	16.067	0.062	0.062	0.000	0.000	0.000	0.000
183	A	6355	ALA	0	-0.054	-0.019	18.248	0.045	0.045	0.000	0.000	0.000	0.000
184	A	6356	GLY	0	-0.001	0.006	19.625	0.034	0.034	0.000	0.000	0.000	0.000
185	A	6357	ASP	-1	-0.768	-0.843	18.265	-0.306	-0.306	0.000	0.000	0.000	0.000
186	A	6358	ARG	1	0.892	0.938	19.207	0.179	0.179	0.000	0.000	0.000	0.000
187	A	6359	VAL	0	0.000	-0.001	13.742	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	6360	HIS	0	-0.019	-0.026	16.946	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	6361	ALA	0	0.002	0.009	14.231	0.032	0.032	0.000	0.000	0.000	0.000
190	A	6362	VAL	0	0.019	0.018	8.090	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	6363	LEU	0	-0.013	-0.008	8.414	0.090	0.090	0.000	0.000	0.000	0.000
192	A	6364	LYS	1	0.859	0.927	4.477	1.864	1.923	-0.001	-0.005	-0.053	0.000
193	A	6365	GLY	0	0.031	0.013	4.335	0.010	0.140	-0.001	-0.018	-0.111	0.000
194	A	6366	ILE	0	-0.002	0.010	6.377	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	6367	ALA	0	-0.059	-0.015	9.282	0.255	0.255	0.000	0.000	0.000	0.000
196	A	6368	VAL	0	0.049	0.014	11.635	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	6369	ASN	0	-0.076	-0.032	15.256	0.028	0.028	0.000	0.000	0.000	0.000
198	A	6370	ASN	0	0.025	0.000	17.925	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	6371	ASP	-1	-0.807	-0.907	21.714	0.224	0.224	0.000	0.000	0.000	0.000
200	A	6372	GLY	0	-0.045	-0.022	24.341	0.000	0.000	0.000	0.000	0.000	0.000
201	A	6373	ARG	1	0.940	0.971	26.340	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	6374	THR	0	0.035	0.018	28.417	0.003	0.003	0.000	0.000	0.000	0.000
203	A	6375	ALA	0	-0.033	-0.031	31.164	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	6376	GLY	0	0.029	0.009	33.408	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	6377	PRO	0	-0.006	0.006	32.318	0.007	0.007	0.000	0.000	0.000	0.000
206	A	6378	ALA	0	0.057	0.036	31.020	0.005	0.005	0.000	0.000	0.000	0.000
207	A	6379	THR	0	-0.102	-0.041	31.427	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	6380	PRO	0	0.069	0.027	26.969	0.008	0.008	0.000	0.000	0.000	0.000
209	A	6381	ASN	0	0.010	0.010	24.827	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	6382	PRO	0	0.017	-0.013	24.118	0.018	0.018	0.000	0.000	0.000	0.000
211	A	6383	ALA	0	-0.013	-0.008	22.720	0.015	0.015	0.000	0.000	0.000	0.000
212	A	6384	ALA	0	0.000	0.022	20.441	0.040	0.040	0.000	0.000	0.000	0.000
213	A	6385	GLN	0	0.064	0.028	19.119	0.031	0.031	0.000	0.000	0.000	0.000
214	A	6386	ARG	1	1.003	0.998	18.380	-0.219	-0.219	0.000	0.000	0.000	0.000
215	A	6387	GLY	0	0.017	0.015	16.764	0.040	0.040	0.000	0.000	0.000	0.000
216	A	6388	VAL	0	-0.044	-0.017	14.508	0.104	0.104	0.000	0.000	0.000	0.000
217	A	6389	MET	0	-0.014	-0.001	13.253	0.060	0.060	0.000	0.000	0.000	0.000
218	A	6390	ALA	0	0.055	0.028	12.551	0.056	0.056	0.000	0.000	0.000	0.000
219	A	6391	ARG	1	0.929	0.963	8.532	-1.636	-1.636	0.000	0.000	0.000	0.000
220	A	6392	ALA	0	-0.018	-0.018	8.761	0.382	0.382	0.000	0.000	0.000	0.000
221	A	6393	LEU	0	0.064	0.026	7.521	0.158	0.158	0.000	0.000	0.000	0.000
222	A	6394	ALA	0	-0.017	0.000	6.943	0.039	0.039	0.000	0.000	0.000	0.000
223	A	6395	LYS	1	0.745	0.869	4.553	-0.818	-0.626	-0.001	-0.016	-0.175	0.000
224	A	6396	ALA	0	0.005	0.000	2.708	-0.164	1.545	0.504	-0.885	-1.327	-0.010
225	A	6397	GLY	0	-0.043	-0.002	3.176	-1.394	-0.813	0.039	-0.185	-0.434	-0.001
226	A	6398	VAL	0	-0.033	-0.008	4.032	-0.471	-0.407	0.000	-0.011	-0.054	0.000
227	A	6399	ALA	0	0.038	0.022	7.393	0.192	0.192	0.000	0.000	0.000	0.000
228	A	6400	ALA	0	0.023	0.002	10.848	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	6401	ASP	-1	-0.796	-0.907	13.224	0.046	0.046	0.000	0.000	0.000	0.000
230	A	6402	ASP	-1	-0.901	-0.945	11.800	-0.164	-0.164	0.000	0.000	0.000	0.000
231	A	6403	VAL	0	-0.094	-0.040	11.993	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	6404	THR	0	0.050	0.032	14.417	0.038	0.038	0.000	0.000	0.000	0.000
233	A	6405	TYR	0	0.034	-0.008	17.420	0.012	0.012	0.000	0.000	0.000	0.000
234	A	6406	ILE	0	0.005	0.000	17.246	0.002	0.002	0.000	0.000	0.000	0.000
235	A	6407	GLU	-1	-0.771	-0.878	18.979	0.002	0.002	0.000	0.000	0.000	0.000
236	A	6408	THR	0	-0.050	-0.052	20.056	0.017	0.017	0.000	0.000	0.000	0.000
237	A	6409	ASN	0	0.044	0.019	22.261	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	6410	ALA	0	-0.052	-0.025	23.441	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	6411	ALA	0	0.002	-0.002	26.932	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	6412	GLY	0	-0.009	-0.008	28.934	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	6413	SER	0	0.006	-0.013	32.021	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	6414	GLN	0	0.085	0.038	32.280	0.008	0.008	0.000	0.000	0.000	0.000
243	A	6415	ILE	0	0.020	0.007	32.225	0.004	0.004	0.000	0.000	0.000	0.000
244	A	6416	PRO	0	0.044	0.007	28.995	0.007	0.007	0.000	0.000	0.000	0.000
245	A	6417	ASP	-1	-0.753	-0.878	27.946	0.079	0.079	0.000	0.000	0.000	0.000
246	A	6418	LEU	0	-0.019	-0.009	28.196	0.004	0.004	0.000	0.000	0.000	0.000
247	A	6419	ILE	0	-0.055	-0.031	25.854	0.007	0.007	0.000	0.000	0.000	0.000
248	A	6420	GLU	-1	-0.743	-0.878	22.324	0.128	0.128	0.000	0.000	0.000	0.000
249	A	6421	LEU	0	-0.009	0.000	23.654	0.010	0.010	0.000	0.000	0.000	0.000
250	A	6422	LYS	1	0.945	0.976	24.691	-0.101	-0.101	0.000	0.000	0.000	0.000
251	A	6423	ALA	0	-0.049	-0.014	21.488	0.013	0.013	0.000	0.000	0.000	0.000
252	A	6424	ILE	0	0.021	-0.004	19.688	0.026	0.026	0.000	0.000	0.000	0.000
253	A	6425	ALA	0	0.021	0.017	19.924	0.009	0.009	0.000	0.000	0.000	0.000
254	A	6426	ALA	0	-0.026	-0.015	21.266	0.005	0.005	0.000	0.000	0.000	0.000
255	A	6427	VAL	0	-0.050	-0.015	15.319	0.022	0.022	0.000	0.000	0.000	0.000
256	A	6428	TYR	0	-0.056	-0.076	13.554	0.025	0.025	0.000	0.000	0.000	0.000
257	A	6429	ARG	1	0.739	0.841	16.644	-0.085	-0.085	0.000	0.000	0.000	0.000
258	A	6430	ASP	-1	-0.938	-0.945	19.366	0.182	0.182	0.000	0.000	0.000	0.000
259	A	6431	GLY	0	-0.002	0.000	20.668	0.002	0.002	0.000	0.000	0.000	0.000
260	A	6432	SER	0	-0.067	-0.044	19.838	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	6433	ASP	-1	-0.886	-0.947	22.375	0.052	0.052	0.000	0.000	0.000	0.000
262	A	6434	THR	0	-0.033	-0.012	19.148	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	6435	PRO	0	-0.014	0.005	22.112	0.011	0.011	0.000	0.000	0.000	0.000
264	A	6436	CYS	0	-0.004	0.010	19.516	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	6437	SER	0	-0.036	-0.002	21.516	0.009	0.009	0.000	0.000	0.000	0.000
266	A	6438	LEU	0	0.027	0.013	21.874	0.003	0.003	0.000	0.000	0.000	0.000
267	A	6439	GLY	0	0.012	-0.011	23.485	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	6440	SER	0	-0.016	0.000	24.402	0.011	0.011	0.000	0.000	0.000	0.000
269	A	6441	VAL	0	0.023	0.014	24.945	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	6442	LYS	1	0.868	0.953	26.401	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	6443	PRO	0	-0.061	-0.027	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	6444	ASN	0	-0.012	-0.003	30.153	0.001	0.001	0.000	0.000	0.000	0.000
273	A	6445	ILE	0	0.030	0.006	27.988	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	6446	GLY	0	0.044	0.033	32.300	0.001	0.001	0.000	0.000	0.000	0.000
275	A	6447	HIS	0	0.021	-0.005	27.441	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	6448	PRO	0	0.050	0.024	27.245	0.003	0.003	0.000	0.000	0.000	0.000
277	A	6449	GLN	0	0.006	-0.003	28.740	0.005	0.005	0.000	0.000	0.000	0.000
278	A	6450	CYS	0	-0.037	0.009	25.868	0.005	0.005	0.000	0.000	0.000	0.000
279	A	6451	ALA	0	0.029	0.017	24.555	0.000	0.000	0.000	0.000	0.000	0.000
280	A	6452	GLU	-1	-0.937	-0.974	22.713	0.063	0.063	0.000	0.000	0.000	0.000
281	A	6453	GLY	0	0.096	0.034	20.640	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	6454	ILE	0	-0.058	-0.022	19.416	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	6455	ALA	0	0.036	0.021	21.459	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	6456	GLY	0	0.028	0.028	21.246	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	6457	VAL	0	-0.009	-0.012	16.241	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	6458	ILE	0	0.013	0.007	18.568	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	6459	LYS	1	0.849	0.934	21.046	0.002	0.002	0.000	0.000	0.000	0.000
288	A	6460	THR	0	0.022	0.001	16.683	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	6461	VAL	0	-0.011	0.003	16.291	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	6462	LEU	0	-0.010	-0.010	18.540	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	6463	MET	0	-0.048	-0.004	20.831	0.001	0.001	0.000	0.000	0.000	0.000
292	A	6464	LEU	0	-0.041	-0.011	14.660	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	6465	ARG	1	0.907	0.950	18.550	0.168	0.168	0.000	0.000	0.000	0.000
294	A	6466	ASN	0	-0.083	-0.052	20.190	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	6467	ARG	1	0.905	0.971	19.077	0.250	0.250	0.000	0.000	0.000	0.000
296	A	6468	ALA	0	0.032	0.010	22.062	0.011	0.011	0.000	0.000	0.000	0.000
297	A	6469	ILE	0	-0.026	-0.008	22.251	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	6470	VAL	0	0.004	0.003	24.944	0.001	0.001	0.000	0.000	0.000	0.000
299	A	6471	PRO	0	-0.019	-0.001	27.610	0.006	0.006	0.000	0.000	0.000	0.000
300	A	6472	PHE	0	-0.007	-0.009	28.440	0.003	0.003	0.000	0.000	0.000	0.000
301	A	6473	LEU	0	0.005	0.001	30.127	0.002	0.002	0.000	0.000	0.000	0.000
302	A	6474	SER	0	-0.038	-0.039	32.400	0.003	0.003	0.000	0.000	0.000	0.000
303	A	6475	GLY	0	0.039	0.037	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	6476	ARG	1	0.835	0.962	33.725	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	6477	GLN	0	-0.036	-0.037	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	6478	PRO	0	0.037	0.049	35.339	0.003	0.003	0.000	0.000	0.000	0.000
307	A	6479	LEU	0	-0.033	-0.008	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	6480	GLU	-1	-0.950	-0.976	35.904	0.049	0.049	0.000	0.000	0.000	0.000
309	A	6481	HIS	0	-0.014	-0.003	35.543	0.001	0.001	0.000	0.000	0.000	0.000
310	A	6482	PHE	0	-0.028	-0.047	27.619	0.010	0.010	0.000	0.000	0.000	0.000
311	A	6483	ASP	-1	-0.831	-0.908	32.959	0.044	0.044	0.000	0.000	0.000	0.000
312	A	6484	PHE	0	-0.052	-0.037	28.815	0.004	0.004	0.000	0.000	0.000	0.000
313	A	6485	ALA	0	-0.011	-0.003	32.104	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	6486	ALA	0	0.018	0.024	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	6487	THR	0	-0.067	-0.016	26.412	0.007	0.007	0.000	0.000	0.000	0.000
316	A	6488	PRO	0	0.065	0.036	23.546	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	6489	LEU	0	-0.041	-0.025	22.787	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	6490	ARG	1	0.900	0.938	25.367	0.005	0.005	0.000	0.000	0.000	0.000
319	A	6491	PHE	0	-0.011	-0.009	26.222	0.000	0.000	0.000	0.000	0.000	0.000
320	A	6492	GLU	-1	-0.769	-0.860	27.341	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	6493	ARG	1	0.840	0.892	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	6494	ALA	0	-0.019	-0.010	31.658	0.000	0.000	0.000	0.000	0.000	0.000
323	A	6495	LEU	0	0.012	0.009	28.324	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	6496	THR	0	-0.039	-0.012	26.789	0.002	0.002	0.000	0.000	0.000	0.000
325	A	6497	PRO	0	0.009	-0.001	26.454	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	6498	TRP	0	-0.051	-0.034	17.567	0.008	0.008	0.000	0.000	0.000	0.000
327	A	6499	PRO	0	-0.002	-0.002	21.878	0.001	0.001	0.000	0.000	0.000	0.000
328	A	6500	ASP	-1	-0.954	-0.968	22.059	-0.130	-0.130	0.000	0.000	0.000	0.000
329	A	6501	ALA	0	0.029	0.005	18.819	0.012	0.012	0.000	0.000	0.000	0.000
330	A	6502	PRO	0	0.036	0.029	13.819	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	6503	LEU	0	-0.037	0.000	15.085	0.027	0.027	0.000	0.000	0.000	0.000
332	A	6504	LEU	0	-0.008	-0.012	9.401	-0.084	-0.084	0.000	0.000	0.000	0.000
333	A	6505	ALA	0	0.016	0.002	13.584	0.045	0.045	0.000	0.000	0.000	0.000
334	A	6506	ALA	0	0.013	0.012	13.434	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	6507	VAL	0	-0.027	-0.010	14.864	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	6508	SER	0	0.006	0.011	15.928	0.052	0.052	0.000	0.000	0.000	0.000
337	A	6509	SER	0	-0.001	0.020	18.360	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	6510	PHE	0	-0.026	-0.037	18.393	0.029	0.029	0.000	0.000	0.000	0.000
339	A	6511	ALA	0	-0.013	-0.015	22.518	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	6512	ASP	-1	-0.865	-0.943	25.194	0.107	0.107	0.000	0.000	0.000	0.000
341	A	6513	GLY	0	-0.075	-0.034	27.776	0.003	0.003	0.000	0.000	0.000	0.000
342	A	6514	GLY	0	0.040	0.041	25.611	0.003	0.003	0.000	0.000	0.000	0.000
343	A	6515	THR	0	-0.051	-0.015	20.177	0.027	0.027	0.000	0.000	0.000	0.000
344	A	6516	ASN	0	-0.030	-0.017	18.958	-0.044	-0.044	0.000	0.000	0.000	0.000
345	A	6517	ALA	0	0.006	-0.013	15.925	0.044	0.044	0.000	0.000	0.000	0.000
346	A	6518	HIS	0	0.016	0.016	12.584	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	6519	ALA	0	0.010	-0.001	11.178	0.093	0.093	0.000	0.000	0.000	0.000
348	A	6520	VAL	0	0.041	0.026	8.655	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	6521	LEU	0	0.002	-0.014	9.402	-0.096	-0.096	0.000	0.000	0.000	0.000
350	A	6522	ALA	0	0.039	0.024	9.609	0.045	0.045	0.000	0.000	0.000	0.000
351	A	6523	GLY	0	-0.001	0.007	11.576	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	6524	ARG	1	0.850	0.929	12.817	0.454	0.454	0.000	0.000	0.000	0.000
353	A	6525	THR	0	0.109	0.066	14.278	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	6526	ASN	0	-0.110	-0.099	15.554	0.055	0.055	0.000	0.000	0.000	0.000
355	A	6527	GLY	0	0.086	0.040	18.641	0.010	0.010	0.000	0.000	0.000	0.000
356	A	6528	THR	0	-0.045	-0.025	17.811	0.015	0.015	0.000	0.000	0.000	0.000
357	A	6529	THR	0	-0.025	0.000	16.641	0.015	0.015	0.000	0.000	0.000	0.000
358	A	6530	GLY	0	0.014	0.007	19.351	0.033	0.033	0.000	0.000	0.000	0.000
359	A	6531	ARG	1	0.860	0.921	20.996	0.261	0.261	0.000	0.000	0.000	0.000
360	A	6532	ARG	1	0.920	0.979	23.455	0.214	0.214	0.000	0.000	0.000	0.000
361	A	6533	ALA	0	-0.053	-0.031	25.164	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	6534	PRO	0	-0.018	-0.009	26.963	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	6535	LEU	0	-0.024	-0.006	28.290	0.007	0.007	0.000	0.000	0.000	0.000
364	A	6536	ASP	-1	-0.902	-0.954	31.361	-0.092	-0.092	0.000	0.000	0.000	0.000
365	A	6537	ARG	1	0.891	0.946	29.808	0.080	0.080	0.000	0.000	0.000	0.000
366	A	6538	PRO	0	0.035	0.029	34.163	0.003	0.003	0.000	0.000	0.000	0.000
367	A	6539	ARG	1	0.925	0.946	37.210	0.061	0.061	0.000	0.000	0.000	0.000
368	A	6540	LEU	0	-0.011	0.006	35.939	0.001	0.001	0.000	0.000	0.000	0.000
369	A	6541	ALA	0	-0.016	-0.018	40.333	0.001	0.001	0.000	0.000	0.000	0.000
370	A	6542	ARG	1	0.818	0.901	36.147	0.045	0.045	0.000	0.000	0.000	0.000
371	A	6543	ARG	1	0.948	0.988	43.343	0.025	0.025	0.000	0.000	0.000	0.000
372	A	6544	GLY	0	0.009	0.012	44.245	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:6120:PRO)