FMO DATABASE

FMODB ID: JLM29

Calculation Name: 5LOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LOI

Chain ID: A

ChEMBL ID:

UniProt ID: G2QDY6

Base Structure: X-ray

Registration Date: 2023-06-21

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6201861.206481
FMO2-HF: Nuclear repulsion	6047386.968044
FMO2-HF: Total energy	-154474.238437
FMO2-MP2: Total energy	-154919.47916

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:374:PRO)

Summations of interaction energy for fragment #1(A:374: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.
0.563	3.32	0.066	-1.099	-1.725	-0.001

Interaction energy analysis for fragmet #1(A:374:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.029

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	376	PHE	0	0.017	-0.015	3.820	-1.027	0.977	-0.026	-0.951	-1.028	-0.002
4	A	377	LEU	0	-0.002	-0.014	4.332	-0.155	0.017	-0.001	-0.012	-0.160	0.000
5	A	378	LYS	1	0.953	0.979	2.867	1.226	1.807	0.093	-0.136	-0.537	0.001
6	A	379	LEU	0	0.025	0.026	6.486	0.180	0.180	0.000	0.000	0.000	0.000
7	A	380	PHE	0	-0.005	-0.025	9.195	0.174	0.174	0.000	0.000	0.000	0.000
8	A	381	LEU	0	-0.014	0.010	9.101	0.068	0.068	0.000	0.000	0.000	0.000
9	A	382	ASN	0	0.000	-0.016	9.891	0.121	0.121	0.000	0.000	0.000	0.000
10	A	383	HIS	0	-0.034	-0.009	12.478	0.076	0.076	0.000	0.000	0.000	0.000
11	A	384	THR	0	0.011	0.030	14.550	0.043	0.043	0.000	0.000	0.000	0.000
12	A	385	THR	0	-0.037	-0.003	16.711	0.022	0.022	0.000	0.000	0.000	0.000
13	A	386	MET	0	-0.036	-0.035	13.868	0.007	0.007	0.000	0.000	0.000	0.000
14	A	387	HIS	0	-0.030	-0.016	13.095	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	388	GLY	0	-0.004	-0.001	15.165	0.033	0.033	0.000	0.000	0.000	0.000
16	A	389	GLN	0	-0.055	-0.020	14.328	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	390	PRO	0	-0.009	-0.007	17.606	0.024	0.024	0.000	0.000	0.000	0.000
18	A	391	PRO	0	0.060	0.011	20.020	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	392	THR	0	-0.024	0.002	19.724	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	393	PHE	0	0.042	0.029	19.038	0.020	0.020	0.000	0.000	0.000	0.000
21	A	394	ASP	-1	-0.839	-0.923	16.671	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	395	MET	0	-0.049	-0.040	14.108	0.001	0.001	0.000	0.000	0.000	0.000
23	A	396	PHE	0	0.049	0.011	17.052	0.022	0.022	0.000	0.000	0.000	0.000
24	A	397	SER	0	-0.043	-0.025	15.952	0.024	0.024	0.000	0.000	0.000	0.000
25	A	398	ARG	1	0.918	0.957	11.421	0.048	0.048	0.000	0.000	0.000	0.000
26	A	399	PHE	0	0.024	0.029	16.343	0.022	0.022	0.000	0.000	0.000	0.000
27	A	400	CYS	0	0.005	0.014	18.878	0.011	0.011	0.000	0.000	0.000	0.000
28	A	401	PHE	0	0.022	0.021	21.737	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	402	PRO	0	-0.023	-0.017	24.450	0.010	0.010	0.000	0.000	0.000	0.000
30	A	403	SER	0	-0.071	-0.037	25.579	0.008	0.008	0.000	0.000	0.000	0.000
31	A	404	ASP	-1	-0.880	-0.939	25.321	0.082	0.082	0.000	0.000	0.000	0.000
32	A	405	PRO	0	-0.034	-0.015	21.481	0.000	0.000	0.000	0.000	0.000	0.000
33	A	406	GLU	-1	-0.961	-0.969	19.471	0.171	0.171	0.000	0.000	0.000	0.000
34	A	407	ARG	1	0.842	0.924	20.687	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	408	SER	0	0.070	0.023	18.916	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	409	LEU	0	0.062	0.078	20.960	0.000	0.000	0.000	0.000	0.000	0.000
37	A	410	ALA	0	0.003	-0.003	20.287	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	411	SER	0	-0.101	-0.099	21.533	0.003	0.003	0.000	0.000	0.000	0.000
39	A	412	ILE	0	0.030	0.002	23.117	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	413	VAL	0	0.036	0.013	25.609	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	414	LEU	0	-0.011	0.002	23.093	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	415	GLN	0	-0.051	-0.042	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	416	LYS	1	0.954	0.983	28.650	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	417	LEU	0	0.027	0.015	28.234	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	418	PRO	0	-0.060	-0.030	30.428	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	419	GLN	0	-0.084	-0.049	33.376	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	420	MET	0	-0.065	-0.002	31.247	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	421	GLY	0	0.007	0.010	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	422	SER	0	-0.020	-0.008	39.818	0.003	0.003	0.000	0.000	0.000	0.000
50	A	423	PRO	0	-0.042	-0.035	42.847	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	424	GLY	0	-0.029	-0.022	43.576	0.000	0.000	0.000	0.000	0.000	0.000
52	A	425	ASP	-1	-0.878	-0.918	44.112	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	426	PRO	0	-0.026	-0.026	40.665	0.000	0.000	0.000	0.000	0.000	0.000
54	A	427	THR	0	0.043	0.004	40.237	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	428	SER	0	0.064	0.048	41.574	0.001	0.001	0.000	0.000	0.000	0.000
56	A	429	LEU	0	-0.001	0.008	34.846	0.001	0.001	0.000	0.000	0.000	0.000
57	A	430	LEU	0	-0.056	-0.028	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	431	VAL	0	0.028	0.019	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	432	ASP	-1	-0.765	-0.871	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	433	PHE	0	-0.017	-0.021	29.200	0.000	0.000	0.000	0.000	0.000	0.000
61	A	434	ALA	0	0.023	0.027	33.625	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	435	ASP	-1	-0.846	-0.925	35.401	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	436	THR	0	-0.131	-0.094	31.968	0.002	0.002	0.000	0.000	0.000	0.000
64	A	437	LEU	0	-0.036	-0.023	29.390	0.001	0.001	0.000	0.000	0.000	0.000
65	A	438	ILE	0	0.001	-0.004	32.013	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	439	ASP	-1	-0.913	-0.947	34.300	0.002	0.002	0.000	0.000	0.000	0.000
67	A	440	LEU	0	-0.042	-0.024	27.748	0.003	0.003	0.000	0.000	0.000	0.000
68	A	441	TRP	0	0.024	0.002	30.458	0.000	0.000	0.000	0.000	0.000	0.000
69	A	442	HIS	0	0.029	0.010	31.760	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	443	GLN	0	0.015	0.016	30.284	0.000	0.000	0.000	0.000	0.000	0.000
71	A	444	CYS	0	-0.066	-0.027	28.356	0.002	0.002	0.000	0.000	0.000	0.000
72	A	445	LEU	0	-0.031	-0.012	30.240	0.001	0.001	0.000	0.000	0.000	0.000
73	A	446	SER	0	-0.096	-0.044	33.128	0.003	0.003	0.000	0.000	0.000	0.000
74	A	447	GLU	-1	-0.823	-0.934	28.854	0.030	0.030	0.000	0.000	0.000	0.000
75	A	448	ARG	1	0.886	0.940	29.951	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	449	TYR	0	0.003	0.017	20.775	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	450	TYR	0	0.012	-0.024	27.192	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	451	GLY	0	-0.004	0.012	23.301	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	452	PRO	0	-0.025	-0.010	23.551	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	453	ILE	0	0.025	0.011	24.817	0.001	0.001	0.000	0.000	0.000	0.000
81	A	454	TYR	0	0.057	0.038	25.001	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	455	HIS	0	-0.006	-0.020	21.381	0.003	0.003	0.000	0.000	0.000	0.000
83	A	456	LEU	0	-0.003	0.009	26.087	0.001	0.001	0.000	0.000	0.000	0.000
84	A	457	VAL	0	0.035	0.019	28.885	0.002	0.002	0.000	0.000	0.000	0.000
85	A	458	SER	0	0.002	-0.001	27.824	0.001	0.001	0.000	0.000	0.000	0.000
86	A	459	LEU	0	-0.001	-0.007	26.119	0.000	0.000	0.000	0.000	0.000	0.000
87	A	460	LEU	0	0.012	0.020	30.149	0.003	0.003	0.000	0.000	0.000	0.000
88	A	461	LEU	0	-0.015	0.001	32.767	0.002	0.002	0.000	0.000	0.000	0.000
89	A	462	TYR	0	-0.034	-0.010	28.496	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	463	THR	0	-0.055	-0.051	32.524	0.004	0.004	0.000	0.000	0.000	0.000
91	A	464	LEU	0	-0.020	-0.010	35.070	0.003	0.003	0.000	0.000	0.000	0.000
92	A	465	ASP	-1	-0.955	-0.991	36.900	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	466	LEU	0	-0.053	-0.004	36.015	0.001	0.001	0.000	0.000	0.000	0.000
94	A	467	ASN	0	-0.003	-0.023	38.787	0.001	0.001	0.000	0.000	0.000	0.000
95	A	468	ALA	0	0.052	0.038	41.772	0.003	0.003	0.000	0.000	0.000	0.000
96	A	469	VAL	0	-0.023	-0.022	42.882	0.002	0.002	0.000	0.000	0.000	0.000
97	A	470	GLU	-1	-0.964	-0.969	45.088	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	471	VAL	0	-0.050	-0.027	39.773	0.002	0.002	0.000	0.000	0.000	0.000
99	A	472	ALA	0	0.019	0.007	42.882	0.001	0.001	0.000	0.000	0.000	0.000
100	A	473	PRO	0	-0.016	-0.023	43.864	0.001	0.001	0.000	0.000	0.000	0.000
101	A	474	HIS	0	-0.018	0.003	43.812	0.002	0.002	0.000	0.000	0.000	0.000
102	A	475	ILE	0	0.038	0.024	39.040	0.001	0.001	0.000	0.000	0.000	0.000
103	A	476	LEU	0	-0.028	-0.010	42.278	0.000	0.000	0.000	0.000	0.000	0.000
104	A	477	SER	0	0.026	0.009	44.142	0.000	0.000	0.000	0.000	0.000	0.000
105	A	478	SER	0	0.014	0.009	40.015	0.000	0.000	0.000	0.000	0.000	0.000
106	A	479	LEU	0	0.027	0.014	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	480	ILE	0	0.024	0.005	40.029	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	481	PRO	0	0.020	0.015	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	482	VAL	0	0.047	0.025	35.755	0.000	0.000	0.000	0.000	0.000	0.000
110	A	483	CYS	0	-0.003	0.034	37.904	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	484	ALA	0	0.027	0.025	38.971	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	485	THR	0	-0.037	-0.037	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	486	THR	0	0.005	-0.027	34.056	0.000	0.000	0.000	0.000	0.000	0.000
114	A	487	CYS	0	-0.020	-0.009	36.400	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	488	ARG	1	0.817	0.880	38.502	0.013	0.013	0.000	0.000	0.000	0.000
116	A	489	LEU	0	-0.024	0.001	34.111	0.001	0.001	0.000	0.000	0.000	0.000
117	A	490	VAL	0	0.002	0.005	34.414	0.000	0.000	0.000	0.000	0.000	0.000
118	A	491	ALA	0	0.031	0.003	37.293	0.000	0.000	0.000	0.000	0.000	0.000
119	A	492	LEU	0	-0.017	-0.001	40.916	0.001	0.001	0.000	0.000	0.000	0.000
120	A	493	PRO	0	-0.005	-0.016	38.027	0.001	0.001	0.000	0.000	0.000	0.000
121	A	494	ARG	1	0.903	0.962	36.122	0.039	0.039	0.000	0.000	0.000	0.000
122	A	495	LEU	0	0.016	-0.002	41.634	0.000	0.000	0.000	0.000	0.000	0.000
123	A	496	ASN	0	-0.043	-0.031	43.694	0.001	0.001	0.000	0.000	0.000	0.000
124	A	497	SER	0	-0.060	-0.016	41.555	0.001	0.001	0.000	0.000	0.000	0.000
125	A	498	ALA	0	-0.009	-0.012	43.889	0.000	0.000	0.000	0.000	0.000	0.000
126	A	499	ASP	-1	-0.958	-1.000	43.700	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	500	GLY	0	0.019	0.015	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	501	ASP	-1	-0.827	-0.887	37.863	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	502	LEU	0	-0.016	-0.018	35.464	0.003	0.003	0.000	0.000	0.000	0.000
130	A	503	SER	0	-0.074	-0.050	35.080	0.000	0.000	0.000	0.000	0.000	0.000
131	A	504	GLY	0	-0.056	-0.023	35.218	0.002	0.002	0.000	0.000	0.000	0.000
132	A	505	HIS	0	0.019	0.007	36.585	0.004	0.004	0.000	0.000	0.000	0.000
133	A	506	PRO	0	-0.041	-0.016	36.322	0.002	0.002	0.000	0.000	0.000	0.000
134	A	507	ASP	-1	-0.965	-0.982	34.711	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	508	ALA	0	0.062	0.021	34.061	0.003	0.003	0.000	0.000	0.000	0.000
136	A	509	VAL	0	0.000	-0.007	29.453	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	510	VAL	0	0.050	0.015	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	511	ARG	1	0.904	0.976	31.417	0.029	0.029	0.000	0.000	0.000	0.000
139	A	512	GLN	0	0.017	-0.003	25.797	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	513	LEU	0	-0.023	0.001	28.687	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	514	CYS	0	-0.033	-0.021	30.923	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	515	LEU	0	-0.019	-0.007	27.113	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	516	ASN	0	-0.050	-0.015	25.124	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	517	ILE	0	-0.034	-0.002	27.460	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	518	ASP	-1	-0.836	-0.916	30.239	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	519	VAL	0	0.019	-0.010	32.227	0.003	0.003	0.000	0.000	0.000	0.000
147	A	520	THR	0	0.043	0.004	35.477	0.002	0.002	0.000	0.000	0.000	0.000
148	A	521	GLN	0	0.037	0.048	29.901	0.001	0.001	0.000	0.000	0.000	0.000
149	A	522	CYS	0	-0.022	-0.006	34.435	0.003	0.003	0.000	0.000	0.000	0.000
150	A	523	LEU	0	-0.010	-0.012	36.515	0.003	0.003	0.000	0.000	0.000	0.000
151	A	524	SER	0	-0.025	-0.039	36.877	0.001	0.001	0.000	0.000	0.000	0.000
152	A	525	VAL	0	0.021	0.007	35.378	0.001	0.001	0.000	0.000	0.000	0.000
153	A	526	LEU	0	-0.014	-0.010	38.378	0.003	0.003	0.000	0.000	0.000	0.000
154	A	527	TYR	0	-0.018	-0.013	41.734	0.002	0.002	0.000	0.000	0.000	0.000
155	A	528	LEU	0	-0.002	0.009	38.529	0.001	0.001	0.000	0.000	0.000	0.000
156	A	529	ALA	0	0.038	0.016	41.752	0.002	0.002	0.000	0.000	0.000	0.000
157	A	530	ALA	0	-0.001	0.006	43.353	0.002	0.002	0.000	0.000	0.000	0.000
158	A	531	SER	0	-0.069	-0.043	44.740	0.001	0.001	0.000	0.000	0.000	0.000
159	A	532	GLY	0	0.007	0.007	45.530	0.001	0.001	0.000	0.000	0.000	0.000
160	A	533	CYS	0	-0.050	-0.029	46.487	0.002	0.002	0.000	0.000	0.000	0.000
161	A	534	LEU	0	-0.040	-0.003	49.182	0.001	0.001	0.000	0.000	0.000	0.000
162	A	535	PRO	0	-0.028	-0.023	51.617	0.000	0.000	0.000	0.000	0.000	0.000
163	A	536	GLN	0	0.026	0.019	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	537	PRO	0	-0.031	-0.021	54.947	0.001	0.001	0.000	0.000	0.000	0.000
165	A	538	LEU	0	-0.017	0.005	54.425	0.001	0.001	0.000	0.000	0.000	0.000
166	A	547	PRO	0	-0.028	-0.042	62.175	0.000	0.000	0.000	0.000	0.000	0.000
167	A	548	GLN	0	-0.016	0.005	55.618	0.000	0.000	0.000	0.000	0.000	0.000
168	A	549	ASP	-1	-0.847	-0.908	56.233	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	550	THR	0	-0.018	-0.008	55.627	0.000	0.000	0.000	0.000	0.000	0.000
170	A	551	PRO	0	0.158	0.058	50.242	0.000	0.000	0.000	0.000	0.000	0.000
171	A	552	GLN	0	-0.015	0.000	50.905	0.000	0.000	0.000	0.000	0.000	0.000
172	A	553	LEU	0	-0.041	-0.032	52.389	0.000	0.000	0.000	0.000	0.000	0.000
173	A	554	GLU	-1	-0.917	-0.959	50.685	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	555	PHE	0	0.035	0.011	44.778	0.000	0.000	0.000	0.000	0.000	0.000
175	A	556	TRP	0	-0.036	-0.035	49.336	0.000	0.000	0.000	0.000	0.000	0.000
176	A	557	LYS	1	0.859	0.933	51.762	0.008	0.008	0.000	0.000	0.000	0.000
177	A	558	THR	0	-0.054	-0.025	47.615	0.001	0.001	0.000	0.000	0.000	0.000
178	A	559	MET	0	-0.022	0.038	44.940	0.000	0.000	0.000	0.000	0.000	0.000
179	A	560	GLU	-1	-0.805	-0.890	47.544	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	561	LEU	0	0.039	-0.009	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	562	ASP	-1	-0.853	-0.928	50.220	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	563	PHE	0	-0.066	-0.015	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	564	VAL	0	0.036	0.023	47.012	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	565	LEU	0	0.011	-0.006	48.946	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	566	THR	0	-0.079	-0.048	46.154	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	567	MET	0	0.005	0.003	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	568	LEU	0	-0.004	-0.006	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	569	SER	0	0.009	0.007	46.998	0.000	0.000	0.000	0.000	0.000	0.000
189	A	570	PRO	0	-0.001	-0.012	46.763	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	571	LYS	1	0.819	0.923	44.746	0.020	0.020	0.000	0.000	0.000	0.000
191	A	572	ASN	0	-0.045	-0.010	42.266	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	573	PRO	0	0.018	0.005	38.443	0.000	0.000	0.000	0.000	0.000	0.000
193	A	574	GLU	-1	-0.820	-0.907	41.407	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	575	GLU	-1	-0.922	-0.965	36.416	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	576	ASP	-1	-0.753	-0.866	38.540	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	577	TRP	0	-0.048	-0.006	41.216	0.001	0.001	0.000	0.000	0.000	0.000
197	A	578	SER	0	0.015	-0.013	44.087	0.002	0.002	0.000	0.000	0.000	0.000
198	A	579	ALA	0	0.005	0.019	41.451	0.001	0.001	0.000	0.000	0.000	0.000
199	A	580	MET	0	0.000	0.008	43.578	0.002	0.002	0.000	0.000	0.000	0.000
200	A	581	MET	0	-0.001	-0.005	45.942	0.002	0.002	0.000	0.000	0.000	0.000
201	A	582	ILE	0	-0.040	-0.041	45.096	0.002	0.002	0.000	0.000	0.000	0.000
202	A	583	LEU	0	0.015	0.024	44.340	0.001	0.001	0.000	0.000	0.000	0.000
203	A	584	LEU	0	0.009	0.004	47.399	0.002	0.002	0.000	0.000	0.000	0.000
204	A	585	ARG	1	0.827	0.949	49.433	0.030	0.030	0.000	0.000	0.000	0.000
205	A	586	THR	0	-0.008	-0.006	48.380	0.001	0.001	0.000	0.000	0.000	0.000
206	A	587	SER	0	-0.049	-0.019	51.532	0.001	0.001	0.000	0.000	0.000	0.000
207	A	588	VAL	0	0.019	0.010	53.629	0.001	0.001	0.000	0.000	0.000	0.000
208	A	589	ALA	0	0.032	0.032	57.024	0.000	0.000	0.000	0.000	0.000	0.000
209	A	590	PRO	0	-0.057	-0.036	58.644	0.000	0.000	0.000	0.000	0.000	0.000
210	A	591	HIS	0	-0.042	-0.037	61.714	0.000	0.000	0.000	0.000	0.000	0.000
211	A	592	SER	0	0.001	-0.015	58.575	0.001	0.001	0.000	0.000	0.000	0.000
212	A	593	ILE	0	-0.009	0.031	57.730	0.000	0.000	0.000	0.000	0.000	0.000
213	A	594	GLY	0	0.027	0.000	54.415	0.001	0.001	0.000	0.000	0.000	0.000
214	A	595	PRO	0	-0.017	-0.012	51.915	0.000	0.000	0.000	0.000	0.000	0.000
215	A	596	ILE	0	-0.017	-0.011	53.966	0.001	0.001	0.000	0.000	0.000	0.000
216	A	597	PRO	0	-0.027	-0.022	55.262	0.000	0.000	0.000	0.000	0.000	0.000
217	A	598	SER	0	0.021	0.012	54.472	0.000	0.000	0.000	0.000	0.000	0.000
218	A	599	SER	0	-0.009	-0.003	56.817	0.000	0.000	0.000	0.000	0.000	0.000
219	A	600	ALA	0	-0.030	-0.010	59.510	0.000	0.000	0.000	0.000	0.000	0.000
220	A	601	THR	0	-0.051	-0.041	61.402	0.001	0.001	0.000	0.000	0.000	0.000
221	A	602	ASN	0	0.054	0.016	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	603	SER	0	-0.030	0.006	61.546	0.000	0.000	0.000	0.000	0.000	0.000
223	A	604	THR	0	0.087	0.048	62.239	0.000	0.000	0.000	0.000	0.000	0.000
224	A	605	ASN	0	0.038	0.024	64.618	0.000	0.000	0.000	0.000	0.000	0.000
225	A	606	ARG	1	1.044	1.019	66.172	0.006	0.006	0.000	0.000	0.000	0.000
226	A	607	ARG	1	0.973	0.988	67.682	0.004	0.004	0.000	0.000	0.000	0.000
227	A	608	SER	0	-0.058	-0.060	65.306	0.000	0.000	0.000	0.000	0.000	0.000
228	A	609	GLU	-1	-0.852	-0.918	61.951	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	610	ALA	0	-0.011	0.002	63.976	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	611	LYS	1	0.932	0.957	65.967	0.006	0.006	0.000	0.000	0.000	0.000
231	A	612	ASN	0	-0.028	-0.004	60.962	0.000	0.000	0.000	0.000	0.000	0.000
232	A	613	ALA	0	0.045	0.022	61.334	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	614	ASP	-1	-0.914	-0.956	62.412	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	615	ALA	0	0.005	0.002	62.569	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	616	VAL	0	-0.019	-0.014	57.128	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	617	ALA	0	0.017	0.015	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	618	ALA	0	0.037	0.017	60.955	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	619	THR	0	-0.021	-0.012	57.255	0.000	0.000	0.000	0.000	0.000	0.000
239	A	620	LEU	0	-0.011	0.001	54.073	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	621	ILE	0	0.027	0.022	57.389	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	622	ASP	-1	-0.835	-0.885	59.918	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	623	CYS	0	-0.008	-0.001	53.425	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	624	VAL	0	0.016	0.030	54.107	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	625	SER	0	-0.024	-0.034	56.050	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	626	SER	0	-0.044	-0.054	56.328	0.000	0.000	0.000	0.000	0.000	0.000
246	A	627	PHE	0	0.055	0.023	51.299	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	628	LEU	0	-0.012	-0.011	55.526	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	629	CYS	0	-0.111	-0.043	57.555	0.000	0.000	0.000	0.000	0.000	0.000
249	A	630	GLU	-1	-0.979	-0.978	55.944	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	631	PRO	0	-0.003	0.018	51.941	0.000	0.000	0.000	0.000	0.000	0.000
251	A	632	PRO	0	0.022	-0.002	48.382	0.001	0.001	0.000	0.000	0.000	0.000
252	A	633	LYS	1	1.001	0.994	48.182	0.024	0.024	0.000	0.000	0.000	0.000
253	A	634	TRP	0	0.008	0.020	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	635	ALA	0	-0.028	0.001	46.458	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	636	THR	0	0.020	0.002	47.786	0.001	0.001	0.000	0.000	0.000	0.000
256	A	637	PRO	0	0.034	0.029	49.850	0.000	0.000	0.000	0.000	0.000	0.000
257	A	638	ARG	1	0.837	0.884	52.676	0.030	0.030	0.000	0.000	0.000	0.000
258	A	639	SER	0	-0.009	0.000	47.840	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	640	ALA	0	0.082	0.034	48.658	0.001	0.001	0.000	0.000	0.000	0.000
260	A	641	LYS	1	0.862	0.909	42.150	0.050	0.050	0.000	0.000	0.000	0.000
261	A	642	GLU	-1	-0.800	-0.878	48.400	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	643	ILE	0	-0.010	-0.001	51.624	0.001	0.001	0.000	0.000	0.000	0.000
263	A	644	ALA	0	0.012	0.006	48.611	0.001	0.001	0.000	0.000	0.000	0.000
264	A	645	ALA	0	0.015	0.014	49.636	0.001	0.001	0.000	0.000	0.000	0.000
265	A	646	ARG	1	0.806	0.878	50.911	0.027	0.027	0.000	0.000	0.000	0.000
266	A	647	LEU	0	-0.004	0.013	52.119	0.001	0.001	0.000	0.000	0.000	0.000
267	A	648	ALA	0	-0.004	0.000	50.031	0.001	0.001	0.000	0.000	0.000	0.000
268	A	649	ALA	0	0.068	0.018	52.049	0.001	0.001	0.000	0.000	0.000	0.000
269	A	650	LEU	0	-0.002	0.007	54.428	0.001	0.001	0.000	0.000	0.000	0.000
270	A	651	ARG	1	0.904	0.940	51.726	0.032	0.032	0.000	0.000	0.000	0.000
271	A	652	THR	0	-0.033	-0.019	52.150	0.000	0.000	0.000	0.000	0.000	0.000
272	A	653	LEU	0	0.013	0.016	54.967	0.001	0.001	0.000	0.000	0.000	0.000
273	A	654	MET	0	-0.021	-0.011	58.192	0.001	0.001	0.000	0.000	0.000	0.000
274	A	655	ALA	0	0.021	0.010	55.259	0.000	0.000	0.000	0.000	0.000	0.000
275	A	656	PHE	0	-0.011	0.003	55.198	0.001	0.001	0.000	0.000	0.000	0.000
276	A	657	ALA	0	-0.024	-0.016	59.340	0.001	0.001	0.000	0.000	0.000	0.000
277	A	658	THR	0	-0.046	-0.034	58.723	0.001	0.001	0.000	0.000	0.000	0.000
278	A	659	GLY	0	0.009	0.017	61.531	0.001	0.001	0.000	0.000	0.000	0.000
279	A	660	HIS	0	0.024	-0.014	62.921	0.000	0.000	0.000	0.000	0.000	0.000
280	A	661	PHE	0	0.013	0.013	62.354	0.000	0.000	0.000	0.000	0.000	0.000
281	A	662	GLY	0	0.064	0.030	62.243	0.000	0.000	0.000	0.000	0.000	0.000
282	A	663	ALA	0	0.019	0.014	63.166	0.000	0.000	0.000	0.000	0.000	0.000
283	A	664	ARG	1	0.799	0.897	65.717	0.011	0.011	0.000	0.000	0.000	0.000
284	A	665	GLN	0	0.002	0.001	64.374	0.000	0.000	0.000	0.000	0.000	0.000
285	A	666	ILE	0	-0.040	-0.026	61.639	0.000	0.000	0.000	0.000	0.000	0.000
286	A	667	ALA	0	-0.076	-0.038	65.464	0.000	0.000	0.000	0.000	0.000	0.000
287	A	668	GLU	-1	-0.874	-0.944	69.052	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	669	SER	0	-0.070	-0.009	65.230	0.000	0.000	0.000	0.000	0.000	0.000
289	A	670	ASP	-1	-0.882	-0.940	66.970	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	671	VAL	0	-0.039	-0.023	63.256	0.000	0.000	0.000	0.000	0.000	0.000
291	A	672	ALA	0	-0.002	-0.009	63.575	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	673	ILE	0	0.074	0.040	64.544	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	674	PRO	0	0.013	0.014	67.166	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	675	ARG	1	0.813	0.941	60.580	0.017	0.017	0.000	0.000	0.000	0.000
295	A	676	LEU	0	0.030	0.008	62.229	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	677	VAL	0	0.032	0.003	64.212	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	678	THR	0	-0.063	-0.087	63.947	0.000	0.000	0.000	0.000	0.000	0.000
298	A	679	VAL	0	-0.014	0.002	59.275	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	680	LEU	0	0.001	0.014	62.485	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	681	CYS	0	-0.064	-0.024	64.701	0.000	0.000	0.000	0.000	0.000	0.000
301	A	682	TRP	0	-0.009	0.004	56.369	0.000	0.000	0.000	0.000	0.000	0.000
302	A	683	ALA	0	0.022	-0.003	60.565	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	684	LEU	0	0.020	0.014	61.789	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	685	ASP	-1	-0.805	-0.882	65.013	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	686	ARG	1	0.803	0.904	56.312	0.028	0.028	0.000	0.000	0.000	0.000
306	A	687	LEU	0	0.006	0.011	61.149	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	688	TYR	0	-0.120	-0.071	62.619	0.000	0.000	0.000	0.000	0.000	0.000
308	A	689	ASP	-1	-0.825	-0.876	59.279	-0.028	-0.028	0.000	0.000	0.000	0.000
309	A	690	SER	0	-0.059	-0.034	61.834	0.000	0.000	0.000	0.000	0.000	0.000
310	A	691	ASP	-1	-0.956	-0.977	57.367	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	692	LEU	0	-0.004	0.003	56.612	0.000	0.000	0.000	0.000	0.000	0.000
312	A	693	PRO	0	-0.037	-0.016	52.203	0.000	0.000	0.000	0.000	0.000	0.000
313	A	747	PRO	0	0.008	-0.011	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	748	ASP	-1	-0.901	-0.933	48.264	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	749	SER	0	0.019	-0.003	51.804	0.001	0.001	0.000	0.000	0.000	0.000
316	A	750	MET	0	0.075	0.037	53.544	0.001	0.001	0.000	0.000	0.000	0.000
317	A	751	SER	0	0.006	-0.001	53.610	0.001	0.001	0.000	0.000	0.000	0.000
318	A	752	LEU	0	-0.002	-0.009	50.304	0.001	0.001	0.000	0.000	0.000	0.000
319	A	753	LEU	0	0.028	0.009	54.865	0.001	0.001	0.000	0.000	0.000	0.000
320	A	754	HIS	0	0.054	0.025	58.098	0.001	0.001	0.000	0.000	0.000	0.000
321	A	755	GLN	0	-0.028	-0.011	53.156	0.001	0.001	0.000	0.000	0.000	0.000
322	A	756	ILE	0	-0.034	-0.021	55.790	0.001	0.001	0.000	0.000	0.000	0.000
323	A	757	ILE	0	0.019	0.014	59.166	0.001	0.001	0.000	0.000	0.000	0.000
324	A	758	ALA	0	0.045	0.044	61.442	0.001	0.001	0.000	0.000	0.000	0.000
325	A	759	GLN	0	0.007	-0.007	56.573	0.001	0.001	0.000	0.000	0.000	0.000
326	A	760	GLY	0	0.058	0.021	61.453	0.001	0.001	0.000	0.000	0.000	0.000
327	A	761	THR	0	-0.026	-0.029	62.936	0.001	0.001	0.000	0.000	0.000	0.000
328	A	762	ARG	1	0.825	0.910	63.669	0.021	0.021	0.000	0.000	0.000	0.000
329	A	763	LEU	0	-0.016	-0.010	61.833	0.001	0.001	0.000	0.000	0.000	0.000
330	A	764	LEU	0	0.034	0.008	65.075	0.001	0.001	0.000	0.000	0.000	0.000
331	A	765	HIS	1	0.898	0.940	67.930	0.017	0.017	0.000	0.000	0.000	0.000
332	A	766	PHE	0	-0.052	0.030	66.814	0.001	0.001	0.000	0.000	0.000	0.000
333	A	767	LEU	0	0.006	0.004	65.825	0.001	0.001	0.000	0.000	0.000	0.000
334	A	768	VAL	0	0.002	0.021	69.840	0.001	0.001	0.000	0.000	0.000	0.000
335	A	769	THR	0	-0.081	-0.100	72.353	0.000	0.000	0.000	0.000	0.000	0.000
336	A	770	ASP	-1	-0.858	-0.913	71.221	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	771	HIS	0	-0.008	-0.019	73.716	0.001	0.001	0.000	0.000	0.000	0.000
338	A	772	ARG	1	0.871	0.943	70.799	0.013	0.013	0.000	0.000	0.000	0.000
339	A	773	THR	0	-0.014	-0.057	69.410	0.000	0.000	0.000	0.000	0.000	0.000
340	A	774	SER	0	0.016	0.023	72.826	0.000	0.000	0.000	0.000	0.000	0.000
341	A	775	ASP	-1	-0.928	-0.970	75.699	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	776	ALA	0	-0.003	0.016	73.177	0.000	0.000	0.000	0.000	0.000	0.000
343	A	777	ALA	0	0.041	0.007	71.391	0.000	0.000	0.000	0.000	0.000	0.000
344	A	778	ASN	0	-0.036	-0.031	73.149	0.000	0.000	0.000	0.000	0.000	0.000
345	A	779	ILE	0	-0.010	0.027	76.200	0.000	0.000	0.000	0.000	0.000	0.000
346	A	780	SER	0	0.013	-0.019	74.990	0.000	0.000	0.000	0.000	0.000	0.000
347	A	781	THR	0	0.038	0.017	76.043	0.000	0.000	0.000	0.000	0.000	0.000
348	A	782	LYS	1	0.870	0.932	74.249	0.012	0.012	0.000	0.000	0.000	0.000
349	A	783	LEU	0	-0.043	0.009	70.836	0.000	0.000	0.000	0.000	0.000	0.000
350	A	784	ALA	0	0.006	0.002	71.558	0.000	0.000	0.000	0.000	0.000	0.000
351	A	785	ALA	0	0.009	0.013	68.873	0.000	0.000	0.000	0.000	0.000	0.000
352	A	786	SER	0	0.013	0.004	65.860	0.001	0.001	0.000	0.000	0.000	0.000
353	A	787	HIS	0	-0.017	-0.006	67.965	0.000	0.000	0.000	0.000	0.000	0.000
354	A	788	GLY	0	0.043	-0.002	69.813	0.000	0.000	0.000	0.000	0.000	0.000
355	A	789	GLY	0	-0.019	0.002	72.508	0.000	0.000	0.000	0.000	0.000	0.000
356	A	790	SER	0	0.052	-0.004	73.569	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	791	GLN	0	0.015	0.019	75.961	0.000	0.000	0.000	0.000	0.000	0.000
358	A	792	ARG	1	0.882	0.932	67.646	0.018	0.018	0.000	0.000	0.000	0.000
359	A	793	TYR	0	0.063	0.037	71.188	0.000	0.000	0.000	0.000	0.000	0.000
360	A	794	PHE	0	0.047	0.028	72.826	0.000	0.000	0.000	0.000	0.000	0.000
361	A	795	LEU	0	-0.019	-0.015	74.100	0.000	0.000	0.000	0.000	0.000	0.000
362	A	796	THR	0	-0.041	-0.048	69.254	0.000	0.000	0.000	0.000	0.000	0.000
363	A	797	LEU	0	0.025	0.022	71.378	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	798	ALA	0	0.002	0.005	73.201	0.000	0.000	0.000	0.000	0.000	0.000
365	A	799	ARG	1	0.847	0.890	69.314	0.020	0.020	0.000	0.000	0.000	0.000
366	A	800	LEU	0	-0.002	0.002	67.240	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	801	ASN	0	-0.030	-0.015	71.198	0.000	0.000	0.000	0.000	0.000	0.000
368	A	802	PHE	0	-0.052	-0.028	74.483	0.000	0.000	0.000	0.000	0.000	0.000
369	A	803	ALA	0	0.026	0.003	70.235	0.000	0.000	0.000	0.000	0.000	0.000
370	A	804	GLU	-1	-0.961	-0.986	71.633	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	805	GLU	-1	-0.967	-0.968	73.756	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	806	ASP	-1	-0.859	-0.907	70.413	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	807	LEU	0	0.041	0.009	69.333	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	808	VAL	0	-0.054	-0.038	65.128	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	809	LEU	0	-0.072	-0.034	65.601	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	810	GLU	-1	-0.911	-0.937	67.836	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	811	ALA	0	-0.072	-0.035	64.753	0.000	0.000	0.000	0.000	0.000	0.000
378	A	812	GLY	0	-0.035	-0.025	63.205	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	813	ILE	0	-0.103	-0.041	64.003	0.000	0.000	0.000	0.000	0.000	0.000
380	A	814	ASP	-1	-0.880	-0.935	63.261	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	815	ALA	0	0.046	0.007	66.401	0.001	0.001	0.000	0.000	0.000	0.000
382	A	816	GLU	-1	-0.784	-0.873	67.368	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	817	THR	0	-0.040	-0.023	65.857	0.000	0.000	0.000	0.000	0.000	0.000
384	A	818	VAL	0	0.012	0.017	68.443	0.001	0.001	0.000	0.000	0.000	0.000
385	A	819	GLU	-1	-0.934	-0.952	71.689	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	820	LEU	0	-0.026	-0.028	68.218	0.001	0.001	0.000	0.000	0.000	0.000
387	A	821	ALA	0	-0.001	-0.012	70.902	0.001	0.001	0.000	0.000	0.000	0.000
388	A	822	HIS	0	0.041	0.025	72.649	0.000	0.000	0.000	0.000	0.000	0.000
389	A	823	GLU	-1	-0.808	-0.877	75.297	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	824	LEU	0	-0.072	-0.044	71.513	0.000	0.000	0.000	0.000	0.000	0.000
391	A	825	LEU	0	-0.018	-0.016	75.459	0.000	0.000	0.000	0.000	0.000	0.000
392	A	826	GLU	-1	-0.967	-0.975	77.500	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	827	LEU	0	-0.046	-0.033	77.339	0.001	0.001	0.000	0.000	0.000	0.000
394	A	828	ALA	0	-0.046	-0.010	77.075	0.000	0.000	0.000	0.000	0.000	0.000
395	A	829	VAL	0	-0.086	-0.034	79.174	0.000	0.000	0.000	0.000	0.000	0.000
396	A	830	THR	0	-0.035	-0.032	82.396	0.000	0.000	0.000	0.000	0.000	0.000
397	A	831	PRO	0	-0.012	0.016	82.690	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:374:PRO)