FMO DATABASE

FMODB ID: 98RY2

Calculation Name: 2FJI-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FJI

Chain ID: 1

ChEMBL ID:

UniProt ID: P32844

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	399
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6713351.819024
FMO2-HF: Nuclear repulsion	6550099.414727
FMO2-HF: Total energy	-163252.404297
FMO2-MP2: Total energy	-163724.770327

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(1:407:GLY)

Summations of interaction energy for fragment #1(1:407:GLY)

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.
0.98	2.809	-0.012	-1.065	-0.751	0.004

Interaction energy analysis for fragmet #1(1:407:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.040

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	1	409	HIS	0	0.008	0.006	3.871	-0.187	1.642	-0.012	-1.065	-0.751	0.004
4	1	410	MET	0	0.000	0.003	6.364	0.225	0.225	0.000	0.000	0.000	0.000
5	1	411	GLY	0	0.020	0.011	8.713	0.076	0.076	0.000	0.000	0.000	0.000
6	1	412	ASP	-1	-0.838	-0.925	11.998	-0.082	-0.082	0.000	0.000	0.000	0.000
7	1	413	LYS	1	0.944	0.979	13.896	0.150	0.150	0.000	0.000	0.000	0.000
8	1	414	GLU	-1	-0.810	-0.893	11.298	-0.363	-0.363	0.000	0.000	0.000	0.000
9	1	415	LYS	1	0.836	0.917	9.191	0.263	0.263	0.000	0.000	0.000	0.000
10	1	416	GLU	-1	-0.793	-0.905	11.710	0.221	0.221	0.000	0.000	0.000	0.000
11	1	417	THR	0	-0.033	-0.023	14.913	0.013	0.013	0.000	0.000	0.000	0.000
12	1	418	LEU	0	0.067	0.050	9.263	0.023	0.023	0.000	0.000	0.000	0.000
13	1	419	PHE	0	-0.026	-0.031	11.074	0.044	0.044	0.000	0.000	0.000	0.000
14	1	420	LYS	1	0.737	0.866	15.099	-0.158	-0.158	0.000	0.000	0.000	0.000
15	1	421	ASP	-1	-0.857	-0.935	15.826	0.088	0.088	0.000	0.000	0.000	0.000
16	1	422	TYR	0	-0.020	-0.015	14.281	0.007	0.007	0.000	0.000	0.000	0.000
17	1	423	LEU	0	-0.006	0.009	16.404	0.005	0.005	0.000	0.000	0.000	0.000
18	1	424	ASN	0	-0.010	-0.008	19.350	-0.007	-0.007	0.000	0.000	0.000	0.000
19	1	425	LEU	0	0.034	0.015	16.870	-0.005	-0.005	0.000	0.000	0.000	0.000
20	1	426	ILE	0	-0.029	-0.010	17.453	-0.006	-0.006	0.000	0.000	0.000	0.000
21	1	427	VAL	0	0.007	-0.007	21.321	-0.013	-0.013	0.000	0.000	0.000	0.000
22	1	428	VAL	0	-0.010	-0.007	24.148	-0.013	-0.013	0.000	0.000	0.000	0.000
23	1	429	LYS	1	0.947	0.972	20.978	-0.314	-0.314	0.000	0.000	0.000	0.000
24	1	430	MET	0	-0.046	0.000	25.099	-0.008	-0.008	0.000	0.000	0.000	0.000
25	1	431	THR	0	0.028	0.001	27.196	-0.007	-0.007	0.000	0.000	0.000	0.000
26	1	432	GLU	-1	-0.945	-0.968	26.620	0.146	0.146	0.000	0.000	0.000	0.000
27	1	433	TRP	0	0.011	0.006	27.869	-0.006	-0.006	0.000	0.000	0.000	0.000
28	1	434	ILE	0	0.022	0.003	29.929	-0.005	-0.005	0.000	0.000	0.000	0.000
29	1	435	GLY	0	0.018	0.022	32.690	-0.008	-0.008	0.000	0.000	0.000	0.000
30	1	436	ASN	0	-0.074	-0.055	31.895	-0.011	-0.011	0.000	0.000	0.000	0.000
31	1	437	LEU	0	-0.036	-0.005	33.614	-0.003	-0.003	0.000	0.000	0.000	0.000
32	1	438	GLU	-1	-0.827	-0.905	35.419	0.084	0.084	0.000	0.000	0.000	0.000
33	1	439	LYS	1	0.819	0.886	37.932	-0.081	-0.081	0.000	0.000	0.000	0.000
34	1	440	ALA	0	0.041	0.015	37.944	-0.004	-0.004	0.000	0.000	0.000	0.000
35	1	441	GLU	-1	-0.781	-0.863	39.445	0.104	0.104	0.000	0.000	0.000	0.000
36	1	442	PHE	0	0.000	-0.026	41.159	-0.005	-0.005	0.000	0.000	0.000	0.000
37	1	443	ASP	-1	-0.797	-0.849	42.741	0.071	0.071	0.000	0.000	0.000	0.000
38	1	444	VAL	0	0.020	0.014	42.716	-0.003	-0.003	0.000	0.000	0.000	0.000
39	1	445	PHE	0	-0.008	-0.008	45.367	-0.003	-0.003	0.000	0.000	0.000	0.000
40	1	446	LEU	0	-0.064	-0.032	47.348	-0.003	-0.003	0.000	0.000	0.000	0.000
41	1	447	GLU	-1	-0.909	-0.935	47.150	0.068	0.068	0.000	0.000	0.000	0.000
42	1	448	ARG	1	0.719	0.831	49.384	-0.062	-0.062	0.000	0.000	0.000	0.000
43	1	449	SER	0	-0.028	-0.029	48.266	0.000	0.000	0.000	0.000	0.000	0.000
44	1	450	THR	0	-0.037	-0.012	46.727	-0.001	-0.001	0.000	0.000	0.000	0.000
45	1	451	PRO	0	0.022	0.025	49.773	0.000	0.000	0.000	0.000	0.000	0.000
46	1	452	PRO	0	-0.010	-0.010	47.414	0.003	0.003	0.000	0.000	0.000	0.000
47	1	453	HIS	0	-0.040	-0.015	42.335	-0.004	-0.004	0.000	0.000	0.000	0.000
48	1	454	SER	0	0.048	0.010	46.770	-0.003	-0.003	0.000	0.000	0.000	0.000
49	1	455	ASP	-1	-0.866	-0.928	44.572	0.100	0.100	0.000	0.000	0.000	0.000
50	1	456	SER	0	-0.081	-0.074	45.548	-0.002	-0.002	0.000	0.000	0.000	0.000
51	1	457	ASP	-1	-0.919	-0.930	47.117	0.091	0.091	0.000	0.000	0.000	0.000
52	1	458	GLY	0	-0.011	0.005	49.667	-0.004	-0.004	0.000	0.000	0.000	0.000
53	1	459	LEU	0	-0.037	-0.004	47.697	-0.002	-0.002	0.000	0.000	0.000	0.000
54	1	460	LEU	0	0.001	0.008	47.688	0.005	0.005	0.000	0.000	0.000	0.000
55	1	461	PHE	0	-0.073	-0.047	41.516	0.004	0.004	0.000	0.000	0.000	0.000
56	1	462	LEU	0	0.041	0.022	42.772	-0.002	-0.002	0.000	0.000	0.000	0.000
57	1	463	ASP	-1	-0.784	-0.887	38.406	0.124	0.124	0.000	0.000	0.000	0.000
58	1	464	GLY	0	0.006	0.026	37.455	0.009	0.009	0.000	0.000	0.000	0.000
59	1	465	THR	0	0.040	-0.019	36.571	0.009	0.009	0.000	0.000	0.000	0.000
60	1	466	LYS	1	0.876	0.948	35.751	-0.121	-0.121	0.000	0.000	0.000	0.000
61	1	467	THR	0	-0.019	-0.035	31.967	0.014	0.014	0.000	0.000	0.000	0.000
62	1	468	CYS	0	-0.040	-0.013	31.908	0.013	0.013	0.000	0.000	0.000	0.000
63	1	469	PHE	0	0.054	0.022	31.540	0.012	0.012	0.000	0.000	0.000	0.000
64	1	470	GLN	0	-0.040	0.010	27.411	0.007	0.007	0.000	0.000	0.000	0.000
65	1	471	MET	0	-0.027	0.003	26.938	0.030	0.030	0.000	0.000	0.000	0.000
66	1	472	PHE	0	0.037	0.001	26.283	0.027	0.027	0.000	0.000	0.000	0.000
67	1	473	THR	0	0.001	-0.021	26.018	0.020	0.020	0.000	0.000	0.000	0.000
68	1	474	GLN	0	-0.026	-0.014	22.942	0.005	0.005	0.000	0.000	0.000	0.000
69	1	475	GLN	0	0.014	0.008	21.882	0.065	0.065	0.000	0.000	0.000	0.000
70	1	476	VAL	0	0.009	0.010	21.380	0.031	0.031	0.000	0.000	0.000	0.000
71	1	477	GLU	-1	-0.776	-0.836	21.478	0.345	0.345	0.000	0.000	0.000	0.000
72	1	478	VAL	0	-0.021	0.000	16.294	0.058	0.058	0.000	0.000	0.000	0.000
73	1	479	ALA	0	-0.012	0.003	17.066	0.058	0.058	0.000	0.000	0.000	0.000
74	1	480	ALA	0	-0.007	-0.010	18.291	0.009	0.009	0.000	0.000	0.000	0.000
75	1	481	GLY	0	0.000	0.007	16.695	0.009	0.009	0.000	0.000	0.000	0.000
76	1	482	THR	0	-0.091	-0.064	12.938	0.122	0.122	0.000	0.000	0.000	0.000
77	1	483	ASN	0	-0.051	-0.024	14.045	-0.036	-0.036	0.000	0.000	0.000	0.000
78	1	484	GLN	0	0.005	0.008	13.816	-0.101	-0.101	0.000	0.000	0.000	0.000
79	1	485	ALA	0	0.038	0.014	17.306	-0.013	-0.013	0.000	0.000	0.000	0.000
80	1	486	LYS	1	0.904	0.955	19.475	-0.150	-0.150	0.000	0.000	0.000	0.000
81	1	487	ILE	0	0.043	0.023	15.706	-0.017	-0.017	0.000	0.000	0.000	0.000
82	1	488	LEU	0	-0.001	0.005	19.993	-0.009	-0.009	0.000	0.000	0.000	0.000
83	1	489	VAL	0	-0.002	-0.004	22.108	-0.015	-0.015	0.000	0.000	0.000	0.000
84	1	490	GLY	0	0.039	0.023	23.652	-0.011	-0.011	0.000	0.000	0.000	0.000
85	1	491	VAL	0	-0.020	-0.016	21.451	-0.010	-0.010	0.000	0.000	0.000	0.000
86	1	492	VAL	0	0.032	0.013	24.559	-0.009	-0.009	0.000	0.000	0.000	0.000
87	1	493	GLU	-1	-0.884	-0.919	27.577	0.116	0.116	0.000	0.000	0.000	0.000
88	1	494	ARG	1	0.815	0.912	27.056	-0.136	-0.136	0.000	0.000	0.000	0.000
89	1	495	PHE	0	0.043	-0.005	28.736	-0.007	-0.007	0.000	0.000	0.000	0.000
90	1	496	SER	0	0.023	0.006	30.382	-0.009	-0.009	0.000	0.000	0.000	0.000
91	1	497	ASP	-1	-0.838	-0.899	31.560	0.105	0.105	0.000	0.000	0.000	0.000
92	1	498	LEU	0	-0.070	-0.040	30.290	-0.008	-0.008	0.000	0.000	0.000	0.000
93	1	499	LEU	0	-0.004	0.011	34.027	-0.006	-0.006	0.000	0.000	0.000	0.000
94	1	500	THR	0	0.033	0.013	36.267	-0.007	-0.007	0.000	0.000	0.000	0.000
95	1	501	LYS	1	0.786	0.885	36.842	-0.087	-0.087	0.000	0.000	0.000	0.000
96	1	502	ARG	1	0.850	0.895	37.247	-0.115	-0.115	0.000	0.000	0.000	0.000
97	1	503	GLN	0	-0.026	-0.025	39.417	-0.007	-0.007	0.000	0.000	0.000	0.000
98	1	504	LYS	1	0.832	0.878	42.174	-0.073	-0.073	0.000	0.000	0.000	0.000
99	1	505	ASN	0	-0.064	-0.036	40.977	-0.008	-0.008	0.000	0.000	0.000	0.000
100	1	506	TRP	0	-0.020	-0.019	41.288	-0.005	-0.005	0.000	0.000	0.000	0.000
101	1	507	ILE	0	0.009	0.010	45.051	-0.003	-0.003	0.000	0.000	0.000	0.000
102	1	508	SER	0	-0.016	-0.004	47.314	-0.004	-0.004	0.000	0.000	0.000	0.000
103	1	509	LYS	1	0.848	0.926	45.420	-0.071	-0.071	0.000	0.000	0.000	0.000
104	1	510	ILE	0	0.010	0.004	47.879	-0.002	-0.002	0.000	0.000	0.000	0.000
105	1	511	SER	0	0.013	0.005	50.810	-0.003	-0.003	0.000	0.000	0.000	0.000
106	1	512	GLU	-1	-0.885	-0.925	51.516	0.044	0.044	0.000	0.000	0.000	0.000
107	1	513	GLU	-1	-0.744	-0.858	51.293	0.053	0.053	0.000	0.000	0.000	0.000
108	1	514	ILE	0	0.006	0.032	53.895	-0.002	-0.002	0.000	0.000	0.000	0.000
109	1	515	LYS	1	0.827	0.899	55.886	-0.046	-0.046	0.000	0.000	0.000	0.000
110	1	516	LYS	1	0.844	0.921	53.665	-0.054	-0.054	0.000	0.000	0.000	0.000
111	1	517	GLN	0	0.057	0.019	57.855	0.000	0.000	0.000	0.000	0.000	0.000
112	1	518	ILE	0	-0.007	-0.006	59.524	-0.001	-0.001	0.000	0.000	0.000	0.000
113	1	519	ASN	0	-0.070	-0.048	61.073	-0.003	-0.003	0.000	0.000	0.000	0.000
114	1	520	TYR	0	0.000	-0.005	60.887	-0.001	-0.001	0.000	0.000	0.000	0.000
115	1	521	ASN	0	-0.012	-0.019	62.906	0.000	0.000	0.000	0.000	0.000	0.000
116	1	522	HIS	0	-0.070	-0.050	65.428	-0.002	-0.002	0.000	0.000	0.000	0.000
117	1	523	LYS	1	0.798	0.894	64.167	-0.035	-0.035	0.000	0.000	0.000	0.000
118	1	524	TYR	0	-0.025	0.001	66.011	0.000	0.000	0.000	0.000	0.000	0.000
119	1	525	ASP	-1	-0.853	-0.915	68.027	0.033	0.033	0.000	0.000	0.000	0.000
120	1	526	ILE	0	-0.102	-0.051	70.859	-0.001	-0.001	0.000	0.000	0.000	0.000
121	1	527	ASP	-1	-0.834	-0.934	69.730	0.032	0.032	0.000	0.000	0.000	0.000
122	1	528	PRO	0	-0.073	-0.050	68.178	0.000	0.000	0.000	0.000	0.000	0.000
123	1	529	GLU	-1	-1.017	-0.981	70.070	0.025	0.025	0.000	0.000	0.000	0.000
124	1	530	SER	0	-0.064	-0.042	69.168	-0.001	-0.001	0.000	0.000	0.000	0.000
125	1	531	ILE	0	-0.044	-0.002	63.154	0.000	0.000	0.000	0.000	0.000	0.000
126	1	532	THR	0	-0.077	-0.052	63.499	-0.001	-0.001	0.000	0.000	0.000	0.000
127	1	533	PRO	0	0.040	0.005	59.807	0.001	0.001	0.000	0.000	0.000	0.000
128	1	534	GLU	-1	-0.939	-0.975	58.209	0.038	0.038	0.000	0.000	0.000	0.000
129	1	535	ASP	-1	-0.793	-0.847	58.402	0.037	0.037	0.000	0.000	0.000	0.000
130	1	536	DGL	-1	-0.919	-0.966	58.217	0.043	0.043	0.000	0.000	0.000	0.000
131	1	537	CYS	0	-0.099	-0.038	56.651	0.003	0.003	0.000	0.000	0.000	0.000
132	1	538	PRO	0	-0.009	0.018	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
133	1	539	GLY	0	0.074	0.041	56.348	0.000	0.000	0.000	0.000	0.000	0.000
134	1	540	GLY	0	0.025	0.013	54.397	0.002	0.002	0.000	0.000	0.000	0.000
135	1	541	LEU	0	0.032	0.002	53.241	0.003	0.003	0.000	0.000	0.000	0.000
136	1	542	VAL	0	0.045	0.032	53.866	0.002	0.002	0.000	0.000	0.000	0.000
137	1	543	GLU	-1	-0.809	-0.918	53.063	0.061	0.061	0.000	0.000	0.000	0.000
138	1	544	TYR	0	-0.026	-0.045	46.837	0.005	0.005	0.000	0.000	0.000	0.000
139	1	545	LEU	0	-0.045	-0.010	49.536	0.003	0.003	0.000	0.000	0.000	0.000
140	1	546	ILE	0	0.023	0.030	50.897	0.002	0.002	0.000	0.000	0.000	0.000
141	1	547	ALA	0	-0.014	-0.002	46.991	0.003	0.003	0.000	0.000	0.000	0.000
142	1	548	VAL	0	-0.012	-0.003	45.883	0.004	0.004	0.000	0.000	0.000	0.000
143	1	549	SER	0	0.044	0.013	46.213	0.002	0.002	0.000	0.000	0.000	0.000
144	1	550	ASN	0	-0.048	-0.026	46.714	0.000	0.000	0.000	0.000	0.000	0.000
145	1	551	ASP	-1	-0.808	-0.890	42.459	0.108	0.108	0.000	0.000	0.000	0.000
146	1	552	GLN	0	-0.059	-0.036	41.926	0.008	0.008	0.000	0.000	0.000	0.000
147	1	553	MET	0	-0.017	0.003	42.513	0.002	0.002	0.000	0.000	0.000	0.000
148	1	554	LYS	1	0.898	0.955	40.643	-0.097	-0.097	0.000	0.000	0.000	0.000
149	1	555	ALA	0	-0.005	-0.008	38.082	0.007	0.007	0.000	0.000	0.000	0.000
150	1	556	ALA	0	0.000	0.003	37.873	0.006	0.006	0.000	0.000	0.000	0.000
151	1	557	ASP	-1	-0.867	-0.938	39.026	0.109	0.109	0.000	0.000	0.000	0.000
152	1	558	TYR	0	-0.066	-0.044	34.797	0.008	0.008	0.000	0.000	0.000	0.000
153	1	559	ALA	0	0.009	0.010	34.449	0.011	0.011	0.000	0.000	0.000	0.000
154	1	560	VAL	0	0.062	0.033	34.571	0.006	0.006	0.000	0.000	0.000	0.000
155	1	561	ALA	0	-0.002	0.011	34.296	0.005	0.005	0.000	0.000	0.000	0.000
156	1	562	ILE	0	-0.049	-0.023	29.131	0.014	0.014	0.000	0.000	0.000	0.000
157	1	563	SER	0	-0.046	-0.044	30.462	0.012	0.012	0.000	0.000	0.000	0.000
158	1	564	SER	0	-0.018	-0.020	31.580	0.007	0.007	0.000	0.000	0.000	0.000
159	1	565	LYS	1	0.765	0.886	25.783	-0.272	-0.272	0.000	0.000	0.000	0.000
160	1	566	TYR	0	0.005	-0.055	24.086	0.002	0.002	0.000	0.000	0.000	0.000
161	1	567	GLY	0	0.056	0.032	26.734	0.006	0.006	0.000	0.000	0.000	0.000
162	1	568	LYS	1	0.863	0.916	28.309	-0.172	-0.172	0.000	0.000	0.000	0.000
163	1	569	LEU	0	-0.034	-0.002	23.387	0.006	0.006	0.000	0.000	0.000	0.000
164	1	570	VAL	0	-0.023	0.000	22.646	0.020	0.020	0.000	0.000	0.000	0.000
165	1	571	SER	0	0.007	0.000	24.840	-0.013	-0.013	0.000	0.000	0.000	0.000
166	1	572	LYS	1	0.921	0.924	27.002	-0.115	-0.115	0.000	0.000	0.000	0.000
167	1	573	VAL	0	-0.020	-0.002	28.512	-0.004	-0.004	0.000	0.000	0.000	0.000
168	1	574	TYR	0	0.033	0.010	23.342	-0.002	-0.002	0.000	0.000	0.000	0.000
169	1	575	GLU	-1	-0.790	-0.866	27.732	0.132	0.132	0.000	0.000	0.000	0.000
170	1	576	LYS	1	0.878	0.924	29.737	-0.097	-0.097	0.000	0.000	0.000	0.000
171	1	577	GLN	0	0.007	0.006	28.474	-0.012	-0.012	0.000	0.000	0.000	0.000
172	1	578	ILE	0	-0.007	0.003	25.875	0.000	0.000	0.000	0.000	0.000	0.000
173	1	579	THR	0	0.018	0.009	30.161	0.000	0.000	0.000	0.000	0.000	0.000
174	1	580	ASN	0	-0.022	-0.022	33.783	-0.002	-0.002	0.000	0.000	0.000	0.000
175	1	581	HIS	0	-0.079	-0.043	30.047	-0.008	-0.008	0.000	0.000	0.000	0.000
176	1	582	LEU	0	0.015	0.010	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	583	GLU	-1	-0.833	-0.894	34.517	0.108	0.108	0.000	0.000	0.000	0.000
178	1	584	GLY	0	0.006	0.013	37.491	-0.006	-0.006	0.000	0.000	0.000	0.000
179	1	585	THR	0	-0.081	-0.049	35.947	-0.003	-0.003	0.000	0.000	0.000	0.000
180	1	586	LEU	0	-0.005	0.009	39.114	-0.001	-0.001	0.000	0.000	0.000	0.000
181	1	587	ASP	-1	-0.855	-0.930	41.652	0.072	0.072	0.000	0.000	0.000	0.000
182	1	588	GLY	0	0.005	0.005	42.973	-0.003	-0.003	0.000	0.000	0.000	0.000
183	1	589	PHE	0	0.000	-0.009	37.739	0.000	0.000	0.000	0.000	0.000	0.000
184	1	590	ALA	0	0.022	0.016	43.709	-0.002	-0.002	0.000	0.000	0.000	0.000
185	1	591	GLU	-1	-0.814	-0.883	46.317	0.064	0.064	0.000	0.000	0.000	0.000
186	1	592	VAL	0	-0.014	-0.010	44.014	-0.003	-0.003	0.000	0.000	0.000	0.000
187	1	593	ALA	0	0.032	0.023	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
188	1	594	GLN	0	-0.035	-0.006	48.901	-0.005	-0.005	0.000	0.000	0.000	0.000
189	1	595	CYS	0	-0.030	-0.003	50.018	-0.003	-0.003	0.000	0.000	0.000	0.000
190	1	596	SER	0	-0.015	-0.031	49.970	-0.002	-0.002	0.000	0.000	0.000	0.000
191	1	597	SER	0	-0.003	-0.009	51.915	-0.002	-0.002	0.000	0.000	0.000	0.000
192	1	598	LEU	0	0.008	-0.013	54.370	-0.002	-0.002	0.000	0.000	0.000	0.000
193	1	599	GLY	0	0.019	0.014	55.313	-0.002	-0.002	0.000	0.000	0.000	0.000
194	1	600	LEU	0	0.002	-0.002	54.975	-0.002	-0.002	0.000	0.000	0.000	0.000
195	1	601	ILE	0	0.008	-0.009	57.359	-0.002	-0.002	0.000	0.000	0.000	0.000
196	1	602	THR	0	-0.078	-0.055	59.524	-0.002	-0.002	0.000	0.000	0.000	0.000
197	1	603	LEU	0	-0.024	-0.006	57.338	-0.002	-0.002	0.000	0.000	0.000	0.000
198	1	604	MET	0	-0.014	0.009	61.272	-0.001	-0.001	0.000	0.000	0.000	0.000
199	1	605	PHE	0	-0.021	-0.017	63.647	-0.002	-0.002	0.000	0.000	0.000	0.000
200	1	606	ASP	-1	-0.801	-0.869	64.780	0.036	0.036	0.000	0.000	0.000	0.000
201	1	607	ASP	-1	-0.804	-0.882	65.330	0.040	0.040	0.000	0.000	0.000	0.000
202	1	608	LEU	0	-0.059	-0.022	68.320	-0.001	-0.001	0.000	0.000	0.000	0.000
203	1	609	ARG	1	0.774	0.867	67.927	-0.036	-0.036	0.000	0.000	0.000	0.000
204	1	610	LYS	1	0.892	0.925	72.136	-0.029	-0.029	0.000	0.000	0.000	0.000
205	1	611	PRO	0	0.007	0.000	73.919	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	612	TYR	0	0.069	0.008	70.845	-0.001	-0.001	0.000	0.000	0.000	0.000
207	1	613	GLN	0	-0.049	-0.022	75.431	0.000	0.000	0.000	0.000	0.000	0.000
208	1	614	GLU	-1	-0.828	-0.879	77.419	0.026	0.026	0.000	0.000	0.000	0.000
209	1	615	ILE	0	0.021	0.031	77.097	-0.001	-0.001	0.000	0.000	0.000	0.000
210	1	616	PHE	0	-0.002	-0.011	79.400	-0.001	-0.001	0.000	0.000	0.000	0.000
211	1	617	SER	0	-0.036	-0.030	83.442	-0.001	-0.001	0.000	0.000	0.000	0.000
212	1	618	LYS	1	0.917	0.931	85.425	-0.021	-0.021	0.000	0.000	0.000	0.000
213	1	619	THR	0	0.015	-0.003	85.026	0.000	0.000	0.000	0.000	0.000	0.000
214	1	620	TRP	0	0.047	0.032	80.870	0.000	0.000	0.000	0.000	0.000	0.000
215	1	621	TYR	0	0.009	-0.005	84.456	0.000	0.000	0.000	0.000	0.000	0.000
216	1	622	MET	0	-0.073	-0.041	87.290	0.000	0.000	0.000	0.000	0.000	0.000
217	1	623	GLY	0	0.010	0.028	84.201	0.000	0.000	0.000	0.000	0.000	0.000
218	1	624	SER	0	0.019	0.011	80.372	0.000	0.000	0.000	0.000	0.000	0.000
219	1	625	GLN	0	-0.071	-0.034	78.674	0.000	0.000	0.000	0.000	0.000	0.000
220	1	626	ALA	0	0.085	0.044	76.177	0.001	0.001	0.000	0.000	0.000	0.000
221	1	627	GLN	0	-0.054	-0.036	75.306	0.000	0.000	0.000	0.000	0.000	0.000
222	1	628	GLN	0	-0.036	-0.025	74.877	0.001	0.001	0.000	0.000	0.000	0.000
223	1	629	ILE	0	-0.004	0.006	71.230	0.001	0.001	0.000	0.000	0.000	0.000
224	1	630	ALA	0	0.012	-0.004	70.882	0.001	0.001	0.000	0.000	0.000	0.000
225	1	631	ASP	-1	-0.823	-0.906	70.526	0.036	0.036	0.000	0.000	0.000	0.000
226	1	632	THR	0	0.023	0.001	67.746	0.001	0.001	0.000	0.000	0.000	0.000
227	1	633	LEU	0	-0.038	-0.020	66.016	0.002	0.002	0.000	0.000	0.000	0.000
228	1	634	ASP	-1	-0.820	-0.900	65.735	0.044	0.044	0.000	0.000	0.000	0.000
229	1	635	GLU	-1	-0.956	-0.973	65.813	0.042	0.042	0.000	0.000	0.000	0.000
230	1	636	TYR	0	-0.024	-0.035	61.377	0.003	0.003	0.000	0.000	0.000	0.000
231	1	637	LEU	0	-0.049	-0.037	61.364	0.002	0.002	0.000	0.000	0.000	0.000
232	1	638	LEU	0	-0.078	-0.032	61.592	0.002	0.002	0.000	0.000	0.000	0.000
233	1	639	ASP	-1	-0.858	-0.917	59.065	0.055	0.055	0.000	0.000	0.000	0.000
234	1	640	ILE	0	-0.050	-0.030	56.515	0.003	0.003	0.000	0.000	0.000	0.000
235	1	641	LYS	1	0.791	0.892	56.508	-0.050	-0.050	0.000	0.000	0.000	0.000
236	1	642	PRO	0	-0.059	-0.030	56.684	0.002	0.002	0.000	0.000	0.000	0.000
237	1	643	GLN	0	0.006	0.007	53.159	0.005	0.005	0.000	0.000	0.000	0.000
238	1	644	MET	0	0.003	0.003	51.683	0.003	0.003	0.000	0.000	0.000	0.000
239	1	645	ASN	0	0.033	0.011	47.343	-0.003	-0.003	0.000	0.000	0.000	0.000
240	1	646	SER	0	0.053	0.020	50.787	-0.002	-0.002	0.000	0.000	0.000	0.000
241	1	647	VAL	0	0.002	0.003	50.213	-0.003	-0.003	0.000	0.000	0.000	0.000
242	1	648	LEU	0	0.023	-0.002	48.909	-0.003	-0.003	0.000	0.000	0.000	0.000
243	1	649	PHE	0	0.002	0.003	52.941	-0.003	-0.003	0.000	0.000	0.000	0.000
244	1	650	VAL	0	0.030	0.019	56.076	-0.003	-0.003	0.000	0.000	0.000	0.000
245	1	651	ASN	0	0.017	0.006	54.892	-0.001	-0.001	0.000	0.000	0.000	0.000
246	1	652	PHE	0	0.040	0.019	56.229	-0.002	-0.002	0.000	0.000	0.000	0.000
247	1	653	ILE	0	0.008	0.000	57.973	-0.002	-0.002	0.000	0.000	0.000	0.000
248	1	654	ASP	-1	-0.815	-0.888	60.581	0.043	0.043	0.000	0.000	0.000	0.000
249	1	655	ASN	0	-0.017	-0.019	58.857	-0.004	-0.004	0.000	0.000	0.000	0.000
250	1	656	VAL	0	0.012	0.017	61.389	-0.002	-0.002	0.000	0.000	0.000	0.000
251	1	657	ILE	0	-0.012	0.020	63.858	-0.002	-0.002	0.000	0.000	0.000	0.000
252	1	658	GLY	0	0.031	-0.003	65.356	-0.002	-0.002	0.000	0.000	0.000	0.000
253	1	659	GLU	-1	-0.803	-0.883	63.871	0.038	0.038	0.000	0.000	0.000	0.000
254	1	660	THR	0	-0.018	-0.021	66.702	-0.001	-0.001	0.000	0.000	0.000	0.000
255	1	661	ILE	0	0.018	0.012	69.549	-0.002	-0.002	0.000	0.000	0.000	0.000
256	1	662	ILE	0	-0.007	-0.008	67.512	-0.002	-0.002	0.000	0.000	0.000	0.000
257	1	663	LYS	1	0.879	0.952	66.189	-0.039	-0.039	0.000	0.000	0.000	0.000
258	1	664	PHE	0	0.001	0.004	71.475	-0.001	-0.001	0.000	0.000	0.000	0.000
259	1	665	LEU	0	0.002	-0.013	73.985	-0.001	-0.001	0.000	0.000	0.000	0.000
260	1	666	THR	0	-0.009	-0.020	72.316	-0.001	-0.001	0.000	0.000	0.000	0.000
261	1	667	ALA	0	0.008	0.027	74.794	-0.001	-0.001	0.000	0.000	0.000	0.000
262	1	668	LEU	0	-0.056	-0.037	77.944	-0.001	-0.001	0.000	0.000	0.000	0.000
263	1	669	SER	0	-0.037	-0.026	77.122	-0.001	-0.001	0.000	0.000	0.000	0.000
264	1	670	PHE	0	-0.040	-0.008	77.267	-0.001	-0.001	0.000	0.000	0.000	0.000
265	1	671	GLU	-1	-0.821	-0.892	82.123	0.021	0.021	0.000	0.000	0.000	0.000
266	1	672	HIS	0	0.007	0.004	83.036	-0.001	-0.001	0.000	0.000	0.000	0.000
267	1	673	SER	0	-0.016	0.007	86.295	0.000	0.000	0.000	0.000	0.000	0.000
268	1	674	PHE	0	0.053	0.023	83.806	0.000	0.000	0.000	0.000	0.000	0.000
269	1	675	LYS	1	0.811	0.900	89.050	-0.021	-0.021	0.000	0.000	0.000	0.000
270	1	676	ASN	0	0.056	0.018	90.514	0.000	0.000	0.000	0.000	0.000	0.000
271	1	677	LYS	1	0.943	0.972	92.151	-0.018	-0.018	0.000	0.000	0.000	0.000
272	1	678	ASN	0	-0.044	-0.052	94.598	0.000	0.000	0.000	0.000	0.000	0.000
273	1	679	ASN	0	0.095	0.057	91.367	0.000	0.000	0.000	0.000	0.000	0.000
274	1	680	LYS	1	0.954	1.000	90.279	-0.020	-0.020	0.000	0.000	0.000	0.000
275	1	681	PHE	0	-0.019	-0.008	83.637	0.000	0.000	0.000	0.000	0.000	0.000
276	1	682	LEU	0	0.072	0.022	85.637	0.001	0.001	0.000	0.000	0.000	0.000
277	1	683	GLU	-1	-0.954	-0.972	85.733	0.023	0.023	0.000	0.000	0.000	0.000
278	1	684	ALA	0	-0.023	-0.005	84.975	0.001	0.001	0.000	0.000	0.000	0.000
279	1	685	MET	0	-0.011	0.008	79.263	0.001	0.001	0.000	0.000	0.000	0.000
280	1	686	LYS	1	0.951	0.972	81.017	-0.026	-0.026	0.000	0.000	0.000	0.000
281	1	687	ARG	1	0.790	0.883	81.360	-0.026	-0.026	0.000	0.000	0.000	0.000
282	1	688	ASP	-1	-0.744	-0.864	78.335	0.029	0.029	0.000	0.000	0.000	0.000
283	1	689	PHE	0	-0.020	-0.003	76.623	0.001	0.001	0.000	0.000	0.000	0.000
284	1	690	GLU	-1	-0.848	-0.923	76.381	0.033	0.033	0.000	0.000	0.000	0.000
285	1	691	ILE	0	-0.043	-0.017	75.514	0.001	0.001	0.000	0.000	0.000	0.000
286	1	692	PHE	0	0.019	-0.003	72.504	0.001	0.001	0.000	0.000	0.000	0.000
287	1	693	TYR	0	0.004	0.009	72.024	0.001	0.001	0.000	0.000	0.000	0.000
288	1	694	GLN	0	-0.050	-0.044	72.344	0.002	0.002	0.000	0.000	0.000	0.000
289	1	695	LEU	0	-0.032	0.018	68.494	0.001	0.001	0.000	0.000	0.000	0.000
290	1	696	PHE	0	0.033	-0.002	65.933	0.001	0.001	0.000	0.000	0.000	0.000
291	1	697	VAL	0	-0.013	-0.007	67.479	0.002	0.002	0.000	0.000	0.000	0.000
292	1	698	LYS	1	0.834	0.904	68.157	-0.041	-0.041	0.000	0.000	0.000	0.000
293	1	699	VAL	0	0.013	0.007	63.505	0.002	0.002	0.000	0.000	0.000	0.000
294	1	700	LEU	0	-0.052	-0.018	62.524	0.002	0.002	0.000	0.000	0.000	0.000
295	1	701	ASP	-1	-0.853	-0.926	64.609	0.046	0.046	0.000	0.000	0.000	0.000
296	1	702	GLY	0	-0.055	-0.029	63.126	0.002	0.002	0.000	0.000	0.000	0.000
297	1	703	ASN	0	-0.059	-0.028	58.907	0.001	0.001	0.000	0.000	0.000	0.000
298	1	704	GLU	-1	-0.918	-0.963	59.345	0.052	0.052	0.000	0.000	0.000	0.000
299	1	705	SER	0	0.004	0.001	59.967	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	706	LYS	1	0.863	0.925	62.371	-0.043	-0.043	0.000	0.000	0.000	0.000
301	1	707	ASP	-1	-0.783	-0.889	65.337	0.040	0.040	0.000	0.000	0.000	0.000
302	1	708	THR	0	-0.017	0.017	63.957	-0.002	-0.002	0.000	0.000	0.000	0.000
303	1	709	LEU	0	0.023	0.010	61.219	-0.001	-0.001	0.000	0.000	0.000	0.000
304	1	710	ILE	0	-0.008	0.013	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
305	1	711	THR	0	-0.006	-0.018	69.169	-0.001	-0.001	0.000	0.000	0.000	0.000
306	1	712	GLN	0	-0.041	-0.022	62.788	-0.002	-0.002	0.000	0.000	0.000	0.000
307	1	713	ASN	0	-0.064	-0.038	65.225	-0.001	-0.001	0.000	0.000	0.000	0.000
308	1	714	PHE	0	0.002	-0.010	69.521	-0.001	-0.001	0.000	0.000	0.000	0.000
309	1	715	THR	0	0.024	0.003	72.869	-0.001	-0.001	0.000	0.000	0.000	0.000
310	1	716	VAL	0	-0.007	-0.001	72.314	-0.001	-0.001	0.000	0.000	0.000	0.000
311	1	717	MET	0	-0.007	-0.002	74.719	-0.001	-0.001	0.000	0.000	0.000	0.000
312	1	718	GLU	-1	-0.922	-0.959	77.095	0.029	0.029	0.000	0.000	0.000	0.000
313	1	719	PHE	0	0.027	0.004	75.841	-0.001	-0.001	0.000	0.000	0.000	0.000
314	1	720	PHE	0	0.008	0.000	78.551	-0.001	-0.001	0.000	0.000	0.000	0.000
315	1	721	MET	0	-0.029	-0.004	80.346	-0.001	-0.001	0.000	0.000	0.000	0.000
316	1	722	ASP	-1	-0.778	-0.887	83.008	0.024	0.024	0.000	0.000	0.000	0.000
317	1	723	LEU	0	-0.008	-0.014	80.442	-0.001	-0.001	0.000	0.000	0.000	0.000
318	1	724	SER	0	-0.034	-0.027	83.335	-0.001	-0.001	0.000	0.000	0.000	0.000
319	1	725	CYS	0	-0.146	-0.065	85.974	0.000	0.000	0.000	0.000	0.000	0.000
320	1	726	GLU	-1	-0.909	-0.933	87.869	0.021	0.021	0.000	0.000	0.000	0.000
321	1	727	PRO	0	0.009	0.004	90.010	0.000	0.000	0.000	0.000	0.000	0.000
322	1	728	ILE	0	0.054	0.025	91.143	0.000	0.000	0.000	0.000	0.000	0.000
323	1	729	ASP	-1	-0.974	-0.990	90.811	0.018	0.018	0.000	0.000	0.000	0.000
324	1	730	SER	0	-0.029	-0.010	89.328	0.000	0.000	0.000	0.000	0.000	0.000
325	1	731	ILE	0	-0.008	0.001	85.507	0.001	0.001	0.000	0.000	0.000	0.000
326	1	732	LEU	0	-0.022	-0.019	84.912	0.001	0.001	0.000	0.000	0.000	0.000
327	1	733	ASP	-1	-0.856	-0.927	84.090	0.021	0.021	0.000	0.000	0.000	0.000
328	1	734	ILE	0	-0.056	-0.042	82.380	0.001	0.001	0.000	0.000	0.000	0.000
329	1	735	TRP	0	-0.017	-0.021	77.343	0.001	0.001	0.000	0.000	0.000	0.000
330	1	736	GLN	0	-0.062	-0.044	78.644	0.000	0.000	0.000	0.000	0.000	0.000
331	1	737	LYS	1	0.896	0.951	78.717	-0.024	-0.024	0.000	0.000	0.000	0.000
332	1	738	TYR	0	0.012	0.020	74.809	0.001	0.001	0.000	0.000	0.000	0.000
333	1	739	LEU	0	-0.008	-0.003	74.793	0.001	0.001	0.000	0.000	0.000	0.000
334	1	740	GLU	-1	-0.865	-0.912	73.792	0.027	0.027	0.000	0.000	0.000	0.000
335	1	741	VAL	0	-0.007	0.020	71.594	0.001	0.001	0.000	0.000	0.000	0.000
336	1	742	TYR	0	-0.042	-0.056	69.987	0.001	0.001	0.000	0.000	0.000	0.000
337	1	743	TRP	0	0.063	0.023	64.549	-0.001	-0.001	0.000	0.000	0.000	0.000
338	1	744	ASP	-1	-0.765	-0.838	65.883	0.035	0.035	0.000	0.000	0.000	0.000
339	1	745	SER	0	0.015	0.007	68.974	0.000	0.000	0.000	0.000	0.000	0.000
340	1	746	ARG	1	0.852	0.920	66.865	-0.032	-0.032	0.000	0.000	0.000	0.000
341	1	747	ILE	0	-0.007	-0.015	73.497	0.000	0.000	0.000	0.000	0.000	0.000
342	1	748	ASP	-1	-0.788	-0.914	73.758	0.026	0.026	0.000	0.000	0.000	0.000
343	1	749	LEU	0	0.022	0.024	75.767	-0.001	-0.001	0.000	0.000	0.000	0.000
344	1	750	LEU	0	0.041	0.016	77.725	-0.001	-0.001	0.000	0.000	0.000	0.000
345	1	751	VAL	0	-0.046	-0.016	80.089	-0.001	-0.001	0.000	0.000	0.000	0.000
346	1	752	GLY	0	0.049	0.017	80.329	-0.001	-0.001	0.000	0.000	0.000	0.000
347	1	753	ILE	0	0.015	0.012	80.298	0.000	0.000	0.000	0.000	0.000	0.000
348	1	754	LEU	0	-0.023	-0.028	83.481	-0.001	-0.001	0.000	0.000	0.000	0.000
349	1	755	LYS	1	0.755	0.872	82.718	-0.022	-0.022	0.000	0.000	0.000	0.000
350	1	756	CYS	0	-0.046	0.008	84.056	0.000	0.000	0.000	0.000	0.000	0.000
351	1	757	ARG	1	0.794	0.865	86.969	-0.021	-0.021	0.000	0.000	0.000	0.000
352	1	758	LYS	1	0.870	0.935	89.436	-0.019	-0.019	0.000	0.000	0.000	0.000
353	1	759	ASP	-1	-0.872	-0.930	91.979	0.019	0.019	0.000	0.000	0.000	0.000
354	1	760	VAL	0	0.040	0.030	90.085	0.000	0.000	0.000	0.000	0.000	0.000
355	1	761	SER	0	-0.022	-0.038	92.284	0.000	0.000	0.000	0.000	0.000	0.000
356	1	762	SER	0	0.032	-0.009	90.764	0.000	0.000	0.000	0.000	0.000	0.000
357	1	763	SER	0	-0.007	-0.003	90.756	0.000	0.000	0.000	0.000	0.000	0.000
358	1	764	GLU	-1	-0.826	-0.869	92.029	0.017	0.017	0.000	0.000	0.000	0.000
359	1	765	ARG	1	0.917	0.951	85.571	-0.019	-0.019	0.000	0.000	0.000	0.000
360	1	766	LYS	1	0.869	0.939	87.312	-0.017	-0.017	0.000	0.000	0.000	0.000
361	1	767	LYS	1	0.946	0.977	87.431	-0.017	-0.017	0.000	0.000	0.000	0.000
362	1	768	ILE	0	0.050	0.022	85.735	0.000	0.000	0.000	0.000	0.000	0.000
363	1	769	VAL	0	0.065	0.030	82.143	0.000	0.000	0.000	0.000	0.000	0.000
364	1	770	GLN	0	-0.034	0.006	82.987	0.000	0.000	0.000	0.000	0.000	0.000
365	1	771	GLN	0	-0.004	-0.010	83.690	0.000	0.000	0.000	0.000	0.000	0.000
366	1	772	ALA	0	0.087	0.040	81.527	0.000	0.000	0.000	0.000	0.000	0.000
367	1	773	THR	0	-0.049	-0.037	78.497	0.001	0.001	0.000	0.000	0.000	0.000
368	1	774	GLU	-1	-0.810	-0.887	78.804	0.021	0.021	0.000	0.000	0.000	0.000
369	1	775	MET	0	-0.032	-0.001	79.539	0.000	0.000	0.000	0.000	0.000	0.000
370	1	776	LEU	0	-0.033	-0.004	73.885	0.001	0.001	0.000	0.000	0.000	0.000
371	1	777	HIS	0	-0.039	-0.018	74.908	0.001	0.001	0.000	0.000	0.000	0.000
372	1	778	GLU	-1	-0.815	-0.898	75.150	0.023	0.023	0.000	0.000	0.000	0.000
373	1	779	TYR	0	0.042	0.015	72.706	0.001	0.001	0.000	0.000	0.000	0.000
374	1	780	ARG	1	0.819	0.900	70.358	-0.028	-0.028	0.000	0.000	0.000	0.000
375	1	781	ARG	1	0.830	0.883	71.658	-0.021	-0.021	0.000	0.000	0.000	0.000
376	1	782	ASN	0	-0.064	-0.046	73.400	0.000	0.000	0.000	0.000	0.000	0.000
377	1	783	MET	0	0.010	0.013	69.778	0.000	0.000	0.000	0.000	0.000	0.000
378	1	784	GLU	-1	-0.949	-0.965	67.849	0.028	0.028	0.000	0.000	0.000	0.000
379	1	785	ALA	0	-0.066	-0.029	69.404	0.000	0.000	0.000	0.000	0.000	0.000
380	1	786	ASN	0	-0.112	-0.061	71.584	0.000	0.000	0.000	0.000	0.000	0.000
381	1	787	GLY	0	-0.011	0.005	67.148	0.001	0.001	0.000	0.000	0.000	0.000
382	1	788	VAL	0	-0.064	-0.039	66.393	0.001	0.001	0.000	0.000	0.000	0.000
383	1	789	ASP	-1	-0.892	-0.939	62.519	0.036	0.036	0.000	0.000	0.000	0.000
384	1	790	ARG	1	0.781	0.871	64.178	-0.033	-0.033	0.000	0.000	0.000	0.000
385	1	791	GLU	-1	-0.899	-0.939	59.024	0.047	0.047	0.000	0.000	0.000	0.000
386	1	792	PRO	0	-0.059	-0.048	60.170	-0.002	-0.002	0.000	0.000	0.000	0.000
387	1	793	THR	0	-0.021	-0.026	63.322	0.000	0.000	0.000	0.000	0.000	0.000
388	1	794	LEU	0	0.026	0.024	65.475	0.000	0.000	0.000	0.000	0.000	0.000
389	1	795	MET	0	0.007	0.001	66.555	0.000	0.000	0.000	0.000	0.000	0.000
390	1	796	ARG	1	0.821	0.931	62.983	-0.038	-0.038	0.000	0.000	0.000	0.000
391	1	797	ARG	1	0.813	0.895	62.786	-0.041	-0.041	0.000	0.000	0.000	0.000
392	1	798	PHE	0	0.029	0.021	66.397	0.000	0.000	0.000	0.000	0.000	0.000
393	1	799	VAL	0	-0.022	-0.013	68.951	0.000	0.000	0.000	0.000	0.000	0.000
394	1	800	LEU	0	-0.052	-0.017	71.724	0.000	0.000	0.000	0.000	0.000	0.000
395	1	801	GLU	-1	-0.890	-0.943	73.237	0.025	0.025	0.000	0.000	0.000	0.000
396	1	802	PHE	0	-0.091	-0.046	75.946	-0.001	-0.001	0.000	0.000	0.000	0.000
397	1	803	GLU	-1	-0.828	-0.900	78.921	0.020	0.020	0.000	0.000	0.000	0.000
398	1	804	LYS	1	0.848	0.924	79.838	-0.022	-0.022	0.000	0.000	0.000	0.000
399	1	805	GLN	0	-0.026	-0.023	82.600	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:407:GLY)