FMO DATABASE

FMODB ID: JQQ39

Calculation Name: 3V7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K464

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6052525.778369
FMO2-HF: Nuclear repulsion	5906209.894753
FMO2-HF: Total energy	-146315.883616
FMO2-MP2: Total energy	-146744.869162

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.072	2.754	-0.028	-0.848	-0.805	-0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.028

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	2	ALA	0	0.007	0.009	3.797	0.386	2.085	-0.027	-0.845	-0.826	-0.001
4	A	3	ALA	0	0.012	0.018	5.894	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	4	TYR	0	-0.032	-0.013	8.915	0.241	0.241	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.019	0.008	12.758	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.006	0.020	16.033	0.020	0.020	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.006	0.004	19.542	0.005	0.005	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.012	0.015	21.815	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.014	0.015	23.915	0.005	0.005	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.028	-0.025	27.486	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.021	-0.003	29.667	0.000	0.000	0.000	0.000	0.000	0.000
13	A	12	HIS	0	0.024	0.013	32.150	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.006	0.003	34.874	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.779	-0.857	37.779	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.014	-0.007	40.961	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.016	0.006	42.233	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.015	0.003	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.842	-0.938	43.495	0.019	0.019	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.005	-0.023	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.797	0.881	45.256	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.793	-0.897	47.950	0.011	0.011	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.005	0.013	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.049	-0.026	47.090	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.924	-0.954	49.193	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.806	-0.887	48.920	0.009	0.009	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.008	-0.012	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.759	0.845	50.724	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.004	0.017	53.773	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.885	0.946	51.491	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.088	-0.045	50.369	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.017	0.026	54.885	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.010	-0.008	57.934	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.055	0.018	53.313	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.012	-0.006	52.152	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.009	-0.008	49.372	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.049	0.036	51.306	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.007	-0.012	53.438	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.895	0.944	48.508	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.032	0.041	48.467	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.757	-0.850	48.197	0.019	0.019	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.021	-0.002	48.315	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.030	-0.034	43.297	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.038	0.019	43.497	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.012	0.023	43.701	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.112	-0.060	41.348	0.002	0.002	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.062	-0.043	38.889	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.013	0.014	38.168	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.042	-0.005	36.720	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.910	-0.949	40.263	0.024	0.024	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.040	-0.019	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.887	0.972	37.861	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.036	0.039	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	TRP	0	-0.039	-0.037	37.774	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	MET	0	-0.060	-0.026	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.044	-0.018	39.417	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.067	0.042	42.847	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.055	0.018	45.437	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.919	-0.970	46.511	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.025	-0.019	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.052	-0.004	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.040	-0.037	46.207	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.021	0.011	49.403	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	PRO	0	-0.016	-0.015	50.995	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.020	0.014	51.546	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.075	-0.020	52.371	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.038	0.021	53.915	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.011	-0.014	55.138	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.893	-0.929	57.311	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.008	0.009	59.187	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.016	-0.007	62.305	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.025	0.003	61.634	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.025	-0.017	62.590	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.805	0.849	64.449	0.004	0.004	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.834	-0.898	67.120	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.046	-0.022	66.053	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.013	0.022	68.068	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.090	-0.066	70.180	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.792	0.868	69.500	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.840	-0.917	73.337	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.031	0.001	76.065	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.081	-0.034	76.878	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.022	-0.004	75.227	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.741	-0.861	75.141	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.007	-0.002	74.871	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.868	-0.923	75.476	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.066	0.043	71.806	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	ASN	0	0.008	-0.005	70.779	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.859	0.907	70.367	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.026	0.027	70.015	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.015	-0.001	65.925	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.013	-0.006	65.553	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.019	-0.005	66.578	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.021	-0.010	63.121	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.920	0.960	60.885	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.021	-0.001	61.463	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.026	-0.003	59.267	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	PRO	0	-0.004	0.011	56.648	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.007	0.007	54.489	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.019	-0.010	49.427	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.025	-0.018	47.533	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.026	-0.018	47.340	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.007	-0.005	41.176	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.041	0.024	42.948	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.852	-0.932	44.395	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.865	0.941	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.024	-0.024	38.614	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.027	-0.001	40.609	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.028	0.017	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.062	0.026	38.579	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.012	-0.012	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.906	-0.948	37.392	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.005	0.006	38.684	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.026	0.003	32.515	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.035	-0.016	33.722	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.010	0.006	34.616	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	TYR	0	-0.053	-0.070	34.072	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.046	0.019	30.771	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.806	-0.880	30.458	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.809	0.884	32.090	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.032	0.016	28.822	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.004	0.004	27.303	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.808	0.875	27.676	0.031	0.031	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.012	0.013	29.568	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.018	-0.022	24.139	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.013	0.005	24.261	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.024	0.003	26.149	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.057	-0.031	23.874	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.008	-0.007	21.782	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.004	0.005	23.191	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.096	-0.053	20.938	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.833	-0.928	25.556	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.055	-0.038	26.498	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.056	-0.024	27.460	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.845	-0.927	23.118	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.071	-0.029	22.334	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.745	-0.846	19.343	-0.183	-0.183	0.000	0.000	0.000	0.000
138	A	137	CYS	0	-0.091	-0.051	18.355	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.000	0.020	20.540	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.013	-0.008	16.986	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.007	-0.001	21.623	0.013	0.013	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.001	-0.012	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.062	-0.040	25.442	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.019	-0.058	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.092	-0.046	30.521	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.009	0.004	33.809	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.039	-0.020	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.025	0.021	34.131	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.029	0.009	32.349	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.009	-0.029	33.212	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.063	0.047	31.164	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.014	-0.011	28.566	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.800	-0.922	26.798	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.026	0.008	28.511	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.001	0.018	31.443	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.016	0.000	28.036	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.006	0.006	29.303	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.069	-0.042	30.829	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.832	0.905	34.134	0.029	0.029	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.060	0.019	28.625	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.010	0.005	32.523	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.027	-0.009	26.002	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.816	0.893	22.850	0.142	0.142	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.022	0.000	28.606	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.885	-0.928	25.397	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.019	-0.022	23.911	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.033	-0.020	18.084	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.019	-0.010	22.486	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.020	-0.015	18.318	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	PRO	0	0.002	0.015	22.499	0.005	0.005	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.017	0.001	22.615	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	THR	0	0.029	-0.005	24.769	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.021	-0.019	25.685	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.000	0.005	18.920	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.082	0.033	23.658	0.010	0.010	0.000	0.000	0.000	0.000
176	A	175	CYS	0	-0.033	-0.020	24.726	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.023	0.030	18.773	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.017	0.017	19.643	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.021	0.023	19.754	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.019	-0.010	15.738	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.886	0.938	15.009	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.004	-0.018	15.415	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.018	0.018	14.184	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.005	-0.004	11.123	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.003	0.006	10.828	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.006	-0.011	12.682	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.007	-0.004	8.601	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.886	-0.938	7.807	-0.789	-0.789	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.079	-0.038	9.485	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.009	-0.008	9.877	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.006	0.015	6.273	-0.084	-0.084	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.099	-0.049	8.190	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.890	-0.965	10.641	-0.301	-0.301	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.003	-0.003	9.570	0.051	0.051	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.871	-0.926	11.956	-0.239	-0.239	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.846	0.955	14.044	0.401	0.401	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.017	-0.006	15.813	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.023	-0.013	15.226	0.009	0.009	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.003	0.006	18.265	0.020	0.020	0.000	0.000	0.000	0.000
200	A	199	VAL	0	-0.008	-0.004	18.358	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.009	-0.020	21.456	0.012	0.012	0.000	0.000	0.000	0.000
202	A	201	ILE	0	-0.050	-0.022	21.710	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.026	-0.012	26.094	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.764	-0.861	28.598	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.075	0.042	31.638	0.002	0.002	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.031	0.023	30.891	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.018	-0.010	34.980	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.059	-0.045	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.084	-0.056	35.791	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.063	-0.043	39.096	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	GLN	0	0.020	-0.011	42.074	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.021	0.025	44.799	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.036	-0.014	48.249	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.801	-0.887	43.854	0.008	0.008	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.907	-0.936	47.340	0.011	0.011	0.000	0.000	0.000	0.000
216	A	215	THR	0	-0.031	-0.031	43.863	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.021	-0.022	45.009	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.757	-0.875	40.095	0.028	0.028	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.030	0.020	41.094	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.004	0.001	42.706	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	ILE	0	0.007	-0.002	38.092	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.013	-0.005	37.572	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.783	0.875	38.922	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.007	-0.004	40.918	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.035	0.009	33.702	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	PHE	0	-0.007	-0.005	31.815	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.013	0.018	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.763	-0.841	33.782	0.006	0.006	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.078	-0.065	30.306	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.021	0.030	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.035	-0.012	24.990	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.010	-0.004	24.266	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.005	0.000	20.393	0.011	0.011	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.045	0.029	18.631	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.015	-0.009	13.303	0.021	0.021	0.000	0.000	0.000	0.000
236	A	235	THR	0	0.022	0.002	14.409	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.057	0.037	10.625	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.785	0.870	10.514	0.317	0.317	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.016	0.016	11.883	0.027	0.027	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.862	0.906	14.497	0.056	0.056	0.000	0.000	0.000	0.000
241	A	240	PRO	0	-0.025	-0.009	18.225	0.019	0.019	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.757	-0.856	21.070	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.079	-0.047	15.895	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.017	-0.008	18.002	0.012	0.012	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.054	-0.016	14.980	0.026	0.026	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.799	0.871	8.038	-0.714	-0.714	0.000	0.000	0.000	0.000
247	A	246	LEU	0	-0.028	-0.015	10.182	0.103	0.103	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.780	-0.878	6.775	1.132	1.132	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.027	-0.024	5.096	0.781	0.764	-0.001	-0.003	0.021	0.000
250	A	249	ALA	0	0.022	0.003	6.806	-0.238	-0.238	0.000	0.000	0.000	0.000
251	A	250	TRP	0	-0.027	0.002	8.965	0.017	0.017	0.000	0.000	0.000	0.000
252	A	251	HIS	0	0.044	0.025	11.315	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	252	HIS	0	0.026	0.015	14.653	0.006	0.006	0.000	0.000	0.000	0.000
254	A	253	THR	0	0.019	0.014	17.951	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.003	0.021	21.192	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	PRO	0	0.013	0.015	24.095	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	256	GLY	0	-0.017	-0.015	26.551	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.002	-0.018	27.367	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.957	0.979	29.131	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.899	-0.971	30.034	0.012	0.012	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.029	-0.003	30.230	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	HIS	0	0.030	0.018	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	ARG	1	0.836	0.929	31.183	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.047	0.011	32.194	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.860	-0.895	34.432	0.004	0.004	0.000	0.000	0.000	0.000
266	A	265	THR	0	0.020	-0.001	36.451	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.877	0.938	38.997	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	267	ALA	0	0.045	0.008	42.769	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.823	-0.884	45.028	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.068	0.059	42.047	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	THR	0	-0.028	-0.018	36.617	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	HIS	1	0.747	0.830	38.730	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	272	PHE	0	0.059	0.020	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.026	0.003	36.528	0.002	0.002	0.000	0.000	0.000	0.000
275	A	274	MET	0	0.014	0.006	33.160	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.761	-0.832	35.019	0.029	0.029	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.877	0.904	35.517	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.779	0.850	34.617	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.030	0.017	31.710	0.003	0.003	0.000	0.000	0.000	0.000
280	A	279	PRO	0	0.008	-0.006	30.224	0.004	0.004	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.821	0.883	29.490	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.010	0.016	28.725	0.005	0.005	0.000	0.000	0.000	0.000
283	A	282	VAL	0	0.025	0.006	25.478	0.005	0.005	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.003	0.006	25.082	0.006	0.006	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.821	-0.883	25.165	0.091	0.091	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.060	-0.024	20.984	0.010	0.010	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.009	0.008	20.512	0.015	0.015	0.000	0.000	0.000	0.000
288	A	287	THR	0	0.017	0.005	21.381	0.015	0.015	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.025	-0.010	19.302	0.014	0.014	0.000	0.000	0.000	0.000
290	A	289	MET	0	-0.006	0.014	16.237	0.022	0.022	0.000	0.000	0.000	0.000
291	A	290	TRP	0	0.031	0.002	16.891	0.037	0.037	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.795	-0.876	18.363	0.220	0.220	0.000	0.000	0.000	0.000
293	A	292	TRP	0	-0.041	-0.019	8.961	0.006	0.006	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.001	-0.023	13.120	0.049	0.049	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.738	0.836	14.865	-0.188	-0.188	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.014	-0.010	13.564	0.009	0.009	0.000	0.000	0.000	0.000
297	A	296	ARG	1	0.792	0.887	6.123	-1.390	-1.390	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.069	-0.055	12.163	0.032	0.032	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.849	-0.890	14.777	0.193	0.193	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.944	-0.973	14.631	0.282	0.282	0.000	0.000	0.000	0.000
301	A	300	ASP	-1	-0.920	-0.954	13.126	0.511	0.511	0.000	0.000	0.000	0.000
302	A	301	PRO	0	-0.019	-0.013	16.376	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.014	-0.005	18.928	0.015	0.015	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.055	-0.027	18.766	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	304	TRP	0	-0.087	-0.033	11.972	0.017	0.017	0.000	0.000	0.000	0.000
306	A	305	HIS	0	-0.003	-0.002	17.917	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	306	PRO	0	-0.008	-0.008	17.417	0.008	0.008	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.801	-0.877	19.118	0.207	0.207	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.056	-0.036	19.830	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	309	LEU	0	-0.005	-0.005	19.452	0.024	0.024	0.000	0.000	0.000	0.000
311	A	310	LEU	0	-0.026	0.001	19.190	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.038	0.019	20.413	0.005	0.005	0.000	0.000	0.000	0.000
313	A	312	HIS	0	0.033	0.042	22.461	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	313	PRO	0	0.019	0.004	24.378	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.009	0.001	25.815	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	315	GLY	0	-0.006	-0.016	28.795	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	316	THR	0	0.098	0.040	30.522	0.006	0.006	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.942	0.987	32.607	-0.045	-0.045	0.000	0.000	0.000	0.000
319	A	318	VAL	0	-0.017	-0.020	27.358	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	LEU	0	0.042	0.028	27.088	0.007	0.007	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.802	-0.874	29.337	0.071	0.071	0.000	0.000	0.000	0.000
322	A	321	TYR	0	-0.034	-0.023	26.564	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	322	MET	0	-0.022	-0.005	22.368	0.001	0.001	0.000	0.000	0.000	0.000
324	A	323	GLU	-1	-0.815	-0.897	26.787	0.094	0.094	0.000	0.000	0.000	0.000
325	A	324	GLN	0	-0.074	-0.034	28.961	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	THR	0	-0.073	-0.047	25.620	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.067	-0.011	24.606	0.012	0.012	0.000	0.000	0.000	0.000
328	A	327	PRO	0	0.006	0.003	21.944	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	328	ASP	-1	-0.961	-0.968	25.094	0.157	0.157	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.966	-0.973	27.659	0.096	0.096	0.000	0.000	0.000	0.000
331	A	330	TRP	0	0.014	-0.011	19.820	0.019	0.019	0.000	0.000	0.000	0.000
332	A	331	PRO	0	0.003	-0.002	24.966	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	332	SER	0	0.031	0.012	27.760	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.026	-0.011	29.731	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	334	LEU	0	0.030	0.017	22.811	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	335	LEU	0	-0.005	-0.003	25.483	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	SER	0	-0.008	-0.001	27.329	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	337	TYR	0	0.097	0.042	25.178	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.012	-0.015	25.151	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	339	ARG	1	0.758	0.820	27.654	-0.079	-0.079	0.000	0.000	0.000	0.000
341	A	340	ASP	-1	-0.854	-0.914	31.175	0.045	0.045	0.000	0.000	0.000	0.000
342	A	341	SER	0	-0.034	-0.032	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	342	TYR	0	-0.007	-0.043	27.380	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	343	THR	0	-0.039	0.000	32.736	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	344	SER	0	-0.033	-0.012	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	345	GLY	0	0.018	0.009	34.941	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	346	ASN	0	-0.042	-0.029	30.064	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.931	0.958	29.138	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.059	0.003	28.188	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	349	GLY	0	-0.022	-0.004	24.732	0.006	0.006	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.012	0.001	24.278	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.037	-0.015	25.740	0.002	0.002	0.000	0.000	0.000	0.000
353	A	352	VAL	0	0.063	0.027	19.383	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	PHE	0	0.014	0.007	19.292	0.009	0.009	0.000	0.000	0.000	0.000
355	A	354	ASP	-1	-0.714	-0.823	23.337	0.046	0.046	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.002	0.000	23.835	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	LEU	0	-0.005	-0.002	19.345	0.006	0.006	0.000	0.000	0.000	0.000
358	A	357	ARG	1	0.726	0.825	22.994	-0.027	-0.027	0.000	0.000	0.000	0.000
359	A	358	ARG	1	0.774	0.863	26.054	-0.045	-0.045	0.000	0.000	0.000	0.000
360	A	359	ALA	0	-0.002	0.002	23.801	0.001	0.001	0.000	0.000	0.000	0.000
361	A	360	HIS	0	0.004	-0.003	23.682	0.010	0.010	0.000	0.000	0.000	0.000
362	A	361	ASP	-1	-0.829	-0.892	25.342	0.036	0.036	0.000	0.000	0.000	0.000
363	A	362	ALA	0	-0.057	-0.012	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	363	GLY	0	-0.039	-0.003	27.259	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	GLN	0	-0.042	-0.037	22.540	0.017	0.017	0.000	0.000	0.000	0.000
366	A	365	LYS	1	0.937	0.972	23.452	-0.124	-0.124	0.000	0.000	0.000	0.000
367	A	366	THR	0	0.006	0.003	18.601	0.014	0.014	0.000	0.000	0.000	0.000
368	A	367	GLY	0	-0.007	0.000	17.097	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	368	SER	0	-0.083	-0.055	17.715	0.025	0.025	0.000	0.000	0.000	0.000
370	A	369	ARG	1	0.820	0.898	11.224	-0.639	-0.639	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.004	-0.008	15.443	-0.051	-0.051	0.000	0.000	0.000	0.000
372	A	371	VAL	0	0.026	0.012	14.723	0.062	0.062	0.000	0.000	0.000	0.000
373	A	372	LEU	0	-0.031	-0.005	14.676	-0.050	-0.050	0.000	0.000	0.000	0.000
374	A	373	TYR	0	0.009	-0.031	16.133	0.013	0.013	0.000	0.000	0.000	0.000
375	A	374	ALA	0	-0.006	-0.003	18.650	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	375	ALA	0	0.004	0.017	20.221	0.003	0.003	0.000	0.000	0.000	0.000
377	A	376	ALA	0	-0.003	-0.008	22.892	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	377	PRO	0	0.032	-0.006	24.800	0.002	0.002	0.000	0.000	0.000	0.000
379	A	378	GLY	0	-0.069	-0.010	25.671	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	379	LEU	0	-0.033	-0.017	25.045	0.002	0.002	0.000	0.000	0.000	0.000
381	A	380	THR	0	-0.008	-0.005	20.104	0.001	0.001	0.000	0.000	0.000	0.000
382	A	381	ALA	0	-0.012	-0.012	19.466	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	382	THR	0	-0.006	-0.025	13.852	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	383	ALA	0	-0.024	-0.002	14.295	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.005	-0.012	10.625	0.007	0.007	0.000	0.000	0.000	0.000
386	A	385	GLU	-1	-0.781	-0.833	10.152	0.816	0.816	0.000	0.000	0.000	0.000
387	A	386	GLY	0	0.036	-0.002	10.233	0.113	0.113	0.000	0.000	0.000	0.000
388	A	387	GLU	-1	-0.847	-0.873	12.149	0.523	0.523	0.000	0.000	0.000	0.000
389	A	388	TRP	0	0.051	0.006	14.021	-0.037	-0.037	0.000	0.000	0.000	0.000
390	A	389	LEU	0	-0.004	0.011	13.404	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:0:ALA)