FMO DATABASE

FMODB ID: 497MN

Calculation Name: 2PBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PBO

Chain ID: A

ChEMBL ID:

UniProt ID: P29717

Base Structure: X-ray

Registration Date: 2023-09-20

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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7437407.302107
FMO2-HF: Nuclear repulsion	7280564.806144
FMO2-HF: Total energy	-156842.495963
FMO2-MP2: Total energy	-157309.177076

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:7:ALA)

Summations of interaction energy for fragment #1(A:7: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.
-1.075	2.91	4.604	-3.568	-5.018	-0.024

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.003

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	9	ASP	-1	-0.799	-0.873	3.864	1.452	3.413	-0.018	-1.028	-0.915	0.001
4	A	10	TYR	0	-0.032	-0.049	6.210	-0.415	-0.415	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.860	-0.897	9.724	0.364	0.364	0.000	0.000	0.000	0.000
6	A	12	ASN	0	-0.109	-0.070	9.964	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.099	-0.048	7.193	-0.291	-0.291	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.032	0.034	10.706	0.071	0.071	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.038	-0.012	8.926	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.826	0.879	12.460	0.146	0.146	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.066	0.020	13.811	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.038	-0.003	14.889	0.026	0.026	0.000	0.000	0.000	0.000
13	A	19	ASN	0	0.002	-0.003	15.721	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.035	-0.017	15.279	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.048	0.017	18.741	0.007	0.007	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.039	0.017	21.842	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	23	TRP	0	-0.054	-0.012	16.993	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.022	-0.043	17.650	0.001	0.001	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.009	0.005	22.936	0.006	0.006	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.051	-0.009	25.272	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.024	-0.018	26.154	0.004	0.004	0.000	0.000	0.000	0.000
22	A	28	PRO	0	0.001	0.005	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.018	0.014	27.615	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	30	MET	0	-0.093	-0.013	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	THR	0	0.008	-0.009	28.336	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	PRO	0	0.049	0.041	31.087	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.030	-0.042	33.663	0.002	0.002	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.046	-0.024	30.676	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	PHE	0	-0.028	-0.020	32.024	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.807	-0.900	37.344	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	37	PRO	0	-0.073	-0.033	38.959	0.001	0.001	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.018	-0.002	38.353	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.001	0.005	42.581	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.038	-0.012	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	GLY	0	-0.005	-0.007	48.311	0.000	0.000	0.000	0.000	0.000	0.000
36	A	42	ASN	0	0.009	-0.010	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.809	-0.868	47.560	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.003	-0.003	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.076	-0.056	43.798	0.001	0.001	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.018	0.015	45.271	0.001	0.001	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.041	-0.011	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.031	-0.010	37.471	0.001	0.001	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.023	-0.007	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.740	-0.833	32.493	0.010	0.010	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.747	-0.872	27.908	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	52	TYR	0	0.017	0.022	31.892	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	HIS	1	0.886	0.901	33.823	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	54	TRP	0	-0.006	0.001	32.749	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.033	-0.042	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	GLN	0	-0.045	-0.022	35.382	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.052	-0.035	38.476	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.033	-0.003	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.034	0.032	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.815	0.877	34.413	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.898	-0.947	35.691	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.041	-0.026	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.042	0.029	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.025	0.012	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.945	0.974	32.049	0.012	0.012	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.033	-0.009	32.987	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.047	0.013	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	GLN	0	0.028	0.022	27.245	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.960	1.005	28.333	0.025	0.025	0.000	0.000	0.000	0.000
64	A	70	HIS	0	0.013	0.017	26.317	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	TRP	0	-0.007	-0.016	23.964	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	72	SER	0	-0.049	-0.037	23.543	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.096	-0.069	25.619	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	TRP	0	-0.020	0.013	23.061	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.004	0.005	18.462	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	THR	0	0.003	-0.006	21.097	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.779	-0.875	17.042	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.061	0.023	18.959	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.779	-0.838	19.532	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.053	0.016	12.360	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.824	0.903	15.932	0.123	0.123	0.000	0.000	0.000	0.000
76	A	82	GLN	0	-0.034	-0.027	18.189	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.015	0.007	14.581	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.007	0.003	13.333	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.057	-0.037	15.449	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.050	-0.003	18.849	0.011	0.011	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.004	0.008	16.854	0.014	0.014	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.073	-0.016	14.885	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	ASN	0	0.009	-0.008	9.842	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.026	0.004	8.388	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.032	-0.011	10.521	0.048	0.048	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.757	0.856	11.379	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.003	-0.022	12.616	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	94	PRO	0	-0.014	0.002	15.568	0.014	0.014	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.022	-0.011	17.891	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.063	0.033	20.353	0.010	0.010	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.054	-0.057	23.139	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.004	0.013	24.206	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	ALA	0	-0.057	-0.019	22.252	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.045	-0.031	18.114	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.033	-0.029	23.866	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.033	-0.003	27.101	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.018	0.008	30.460	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.876	-0.940	33.085	0.016	0.016	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.079	-0.052	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.747	-0.849	31.701	0.017	0.017	0.000	0.000	0.000	0.000
101	A	107	PRO	0	-0.048	0.000	34.409	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	0.038	0.025	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.033	-0.011	30.160	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	GLN	0	-0.004	-0.009	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.014	-0.012	25.556	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	GLN	0	0.054	0.029	21.750	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.072	0.046	19.101	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.029	-0.003	19.092	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	115	TYR	0	-0.037	-0.040	19.840	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.059	0.039	14.192	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.738	-0.837	14.576	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	118	LYS	1	0.826	0.933	14.841	0.047	0.047	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.005	0.008	14.660	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	120	LEU	0	0.012	0.018	9.354	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.022	0.014	10.469	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.043	-0.041	12.616	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.037	0.027	9.181	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.789	0.851	7.703	0.292	0.292	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.789	0.882	9.233	0.144	0.144	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.058	-0.046	11.724	0.041	0.041	0.000	0.000	0.000	0.000
121	A	127	ASN	0	0.003	0.011	7.598	-0.124	-0.124	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.013	0.031	8.429	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.792	0.902	3.057	1.601	2.279	0.057	-0.199	-0.535	0.000
124	A	130	VAL	0	0.013	-0.008	6.403	0.144	0.144	0.000	0.000	0.000	0.000
125	A	131	TRP	0	0.009	0.013	7.790	0.030	0.030	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.000	-0.006	10.474	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	133	ASP	-1	-0.755	-0.872	13.098	0.096	0.096	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.016	0.024	16.143	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	135	HIS	1	0.835	0.897	19.320	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.018	0.023	21.650	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	ALA	0	-0.004	0.013	24.344	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.002	0.002	26.145	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	139	GLY	0	0.042	0.006	29.399	0.003	0.003	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.011	0.010	29.270	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.022	-0.027	24.525	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.009	-0.016	26.723	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.034	0.054	30.374	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	PHE	0	0.035	0.012	27.649	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	145	ASP	-1	-0.866	-0.927	30.431	0.007	0.007	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.044	-0.026	25.524	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	SER	0	0.026	0.011	25.703	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.017	-0.009	27.429	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.087	-0.045	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.820	0.883	32.531	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.846	-0.895	34.302	0.014	0.014	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.036	-0.021	34.434	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	TYR	0	0.018	-0.002	33.040	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.014	-0.008	33.456	0.003	0.003	0.000	0.000	0.000	0.000
149	A	155	PHE	0	0.029	0.030	25.514	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	GLN	0	0.006	0.001	28.995	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.041	-0.023	32.057	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.036	0.015	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.875	-0.944	32.830	0.042	0.042	0.000	0.000	0.000	0.000
154	A	160	ASN	0	-0.002	0.008	30.610	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	THR	0	0.002	0.001	27.168	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.057	0.023	26.668	0.008	0.008	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.003	0.014	26.912	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	THR	0	-0.006	-0.027	22.945	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.030	0.017	22.222	0.005	0.005	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.054	-0.029	22.277	0.007	0.007	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.007	0.013	20.991	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.000	0.008	17.390	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.006	-0.010	17.769	0.008	0.008	0.000	0.000	0.000	0.000
164	A	170	THR	0	-0.049	-0.020	18.781	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.002	-0.003	14.460	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	172	PHE	0	-0.002	-0.012	13.766	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	LYS	1	0.906	0.956	13.780	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	174	LYS	1	0.793	0.898	15.349	0.011	0.011	0.000	0.000	0.000	0.000
169	A	175	TYR	0	-0.072	-0.069	11.354	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.044	0.038	9.487	0.005	0.005	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.047	0.058	10.016	0.063	0.063	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.044	-0.039	8.147	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.809	-0.894	7.963	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.038	-0.033	7.996	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	181	SER	0	-0.006	0.007	4.704	-0.198	-0.101	-0.001	-0.023	-0.072	0.000
176	A	182	ASP	-1	-0.800	-0.860	2.267	-2.118	-1.491	3.426	-2.135	-1.918	-0.014
177	A	183	VAL	0	-0.045	-0.027	2.873	-1.026	-0.764	0.439	0.094	-0.796	-0.011
178	A	184	VAL	0	-0.001	-0.013	4.773	-0.021	-0.001	-0.001	-0.005	-0.014	0.000
179	A	185	ILE	0	-0.002	0.016	2.444	-0.324	0.013	0.703	-0.267	-0.772	0.000
180	A	186	GLY	0	0.016	0.008	4.644	0.273	0.276	-0.001	-0.005	0.004	0.000
181	A	187	ILE	0	-0.033	-0.016	8.172	-0.135	-0.135	0.000	0.000	0.000	0.000
182	A	188	GLH	0	-0.054	-0.046	11.581	0.027	0.027	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.017	-0.006	14.773	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.002	-0.018	17.717	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.012	0.016	20.344	0.010	0.010	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.808	-0.865	21.180	0.030	0.030	0.000	0.000	0.000	0.000
187	A	193	PRO	0	0.026	0.012	23.178	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	194	LEU	0	0.030	0.012	26.222	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.038	-0.006	28.567	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.044	-0.031	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.048	-0.011	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.023	0.004	29.000	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	ASN	0	0.008	0.004	32.828	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	MET	0	0.071	0.044	27.025	0.003	0.003	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.844	-0.896	28.739	0.083	0.083	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.898	0.943	29.181	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.027	-0.001	24.357	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.863	0.927	24.787	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	205	GLN	0	-0.046	-0.029	24.452	0.010	0.010	0.000	0.000	0.000	0.000
200	A	206	PHE	0	0.014	-0.001	21.903	0.007	0.007	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.020	-0.013	20.593	0.008	0.008	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.027	0.027	19.898	0.022	0.022	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.851	-0.916	21.059	0.119	0.119	0.000	0.000	0.000	0.000
204	A	210	GLY	0	-0.019	-0.008	19.317	0.001	0.001	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.044	0.019	14.835	0.032	0.032	0.000	0.000	0.000	0.000
206	A	212	ASN	0	-0.006	-0.004	16.690	0.038	0.038	0.000	0.000	0.000	0.000
207	A	213	SER	0	-0.030	-0.025	18.655	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.028	0.000	11.224	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.821	0.909	11.015	-0.539	-0.539	0.000	0.000	0.000	0.000
210	A	216	GLN	0	-0.021	-0.020	15.513	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.122	-0.066	14.736	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	218	GLY	0	0.003	0.006	14.805	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.061	-0.036	10.098	0.082	0.082	0.000	0.000	0.000	0.000
214	A	220	VAL	0	0.041	0.009	6.642	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.026	-0.008	6.737	0.279	0.279	0.000	0.000	0.000	0.000
216	A	222	PRO	0	-0.010	-0.003	6.198	-0.190	-0.190	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.017	0.017	9.000	-0.120	-0.120	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.023	-0.003	9.791	0.007	0.007	0.000	0.000	0.000	0.000
219	A	225	ILE	0	0.027	0.000	13.702	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	226	HIS	0	0.060	0.039	17.523	0.004	0.004	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.777	-0.880	19.893	0.082	0.082	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.023	0.010	22.599	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	PHE	0	-0.046	-0.029	25.260	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	230	GLN	0	-0.085	-0.030	26.566	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.006	-0.006	27.092	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.023	0.003	23.098	0.006	0.006	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.000	-0.004	24.762	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	234	TYR	0	-0.057	-0.027	25.913	0.005	0.005	0.000	0.000	0.000	0.000
229	A	235	TRP	0	0.003	-0.022	21.814	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	ASN	0	0.035	0.021	22.528	0.023	0.023	0.000	0.000	0.000	0.000
231	A	237	ASN	0	-0.055	-0.024	23.742	0.007	0.007	0.000	0.000	0.000	0.000
232	A	238	PHE	0	0.014	0.006	21.356	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	239	LEU	0	0.020	0.016	17.616	0.016	0.016	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.021	-0.038	18.443	0.034	0.034	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.057	0.013	16.812	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.046	-0.017	19.516	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.868	-0.895	22.460	0.157	0.157	0.000	0.000	0.000	0.000
238	A	244	GLY	0	-0.002	-0.001	20.453	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.111	-0.053	17.705	0.020	0.020	0.000	0.000	0.000	0.000
240	A	246	TRP	0	0.047	0.006	10.288	0.023	0.023	0.000	0.000	0.000	0.000
241	A	247	ASN	0	-0.006	-0.011	8.126	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	248	VAL	0	0.025	0.018	11.168	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	249	VAL	0	-0.002	0.001	10.612	0.025	0.025	0.000	0.000	0.000	0.000
244	A	250	VAL	0	0.002	0.003	13.821	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.794	-0.864	15.976	0.074	0.074	0.000	0.000	0.000	0.000
246	A	252	HIS	1	0.770	0.849	17.462	-0.113	-0.113	0.000	0.000	0.000	0.000
247	A	253	HIS	1	0.734	0.849	19.404	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	254	HIS	0	-0.004	-0.005	21.914	0.008	0.008	0.000	0.000	0.000	0.000
249	A	255	TYR	0	0.015	-0.017	24.070	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	256	GLN	0	-0.018	-0.006	28.347	0.002	0.002	0.000	0.000	0.000	0.000
251	A	257	VAL	0	0.037	0.010	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	258	PHE	0	0.012	0.007	29.400	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	259	SER	0	0.023	0.006	34.550	0.001	0.001	0.000	0.000	0.000	0.000
254	A	260	GLY	0	0.057	0.018	37.903	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.012	0.010	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	GLU	-1	-0.850	-0.913	33.279	0.021	0.021	0.000	0.000	0.000	0.000
257	A	263	LEU	0	-0.014	0.003	36.624	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.072	-0.039	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.811	0.913	33.491	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	266	ASN	0	0.035	0.009	39.444	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	267	ILE	0	0.000	0.005	34.714	0.002	0.002	0.000	0.000	0.000	0.000
262	A	268	ASN	0	0.024	0.002	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	269	ASP	-1	-0.809	-0.881	36.710	0.011	0.011	0.000	0.000	0.000	0.000
264	A	270	HIS	1	0.849	0.927	33.605	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	271	ILE	0	0.027	0.023	32.077	0.002	0.002	0.000	0.000	0.000	0.000
266	A	272	SER	0	-0.012	-0.016	31.805	0.002	0.002	0.000	0.000	0.000	0.000
267	A	273	VAL	0	-0.046	-0.024	30.794	0.004	0.004	0.000	0.000	0.000	0.000
268	A	274	ALA	0	0.005	0.003	28.093	0.004	0.004	0.000	0.000	0.000	0.000
269	A	275	CYS	0	-0.031	-0.014	27.464	0.004	0.004	0.000	0.000	0.000	0.000
270	A	276	ASN	0	-0.057	-0.036	28.279	0.003	0.003	0.000	0.000	0.000	0.000
271	A	277	TRP	0	0.008	0.002	25.098	0.005	0.005	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.075	0.053	23.745	0.008	0.008	0.000	0.000	0.000	0.000
273	A	279	TRP	0	-0.017	-0.018	24.606	0.011	0.011	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.855	-0.897	26.846	0.060	0.060	0.000	0.000	0.000	0.000
275	A	281	ALA	0	0.021	0.017	21.185	0.009	0.009	0.000	0.000	0.000	0.000
276	A	282	LYS	1	0.835	0.925	20.046	-0.063	-0.063	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.774	0.863	23.298	-0.057	-0.057	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.807	-0.877	21.115	0.129	0.129	0.000	0.000	0.000	0.000
279	A	285	SER	0	-0.078	-0.035	21.356	0.005	0.005	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.024	-0.004	17.083	0.046	0.046	0.000	0.000	0.000	0.000
281	A	287	TRP	0	-0.022	-0.021	9.491	0.055	0.055	0.000	0.000	0.000	0.000
282	A	288	ASN	0	-0.028	-0.011	14.961	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	289	VAL	0	0.017	0.007	12.506	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	290	ALA	0	0.034	0.033	16.013	0.003	0.003	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.035	0.004	16.353	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.822	-0.893	17.177	0.010	0.010	0.000	0.000	0.000	0.000
287	A	293	TRP	0	0.034	0.029	19.584	0.007	0.007	0.000	0.000	0.000	0.000
288	A	294	SER	0	-0.004	-0.002	23.400	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	295	ALA	0	0.022	0.010	25.931	0.002	0.002	0.000	0.000	0.000	0.000
290	A	296	ALA	0	-0.057	-0.013	28.625	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.013	-0.005	31.336	0.003	0.003	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.057	-0.037	34.660	0.001	0.001	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.709	-0.868	34.508	0.005	0.005	0.000	0.000	0.000	0.000
294	A	300	CYS	0	0.014	-0.009	36.075	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.014	0.018	33.296	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	LYS	1	0.863	0.897	35.276	0.010	0.010	0.000	0.000	0.000	0.000
297	A	303	TRP	0	-0.007	-0.033	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	304	LEU	0	0.011	0.031	30.612	0.001	0.001	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.030	-0.006	33.021	0.004	0.004	0.000	0.000	0.000	0.000
300	A	306	GLY	0	0.042	0.027	34.938	0.003	0.003	0.000	0.000	0.000	0.000
301	A	307	VAL	0	-0.036	-0.029	35.823	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	308	ASN	0	-0.041	-0.020	38.327	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.824	0.912	36.413	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.035	0.028	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	311	ALA	0	0.009	0.013	39.653	0.001	0.001	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.742	0.826	36.102	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	313	TYR	0	0.041	0.015	39.678	0.000	0.000	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.820	-0.914	41.705	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	315	GLY	0	-0.024	-0.008	44.598	0.000	0.000	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.042	-0.012	44.193	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	TYR	0	-0.009	-0.024	38.646	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.789	-0.894	39.176	0.015	0.015	0.000	0.000	0.000	0.000
313	A	319	ASN	0	-0.088	-0.041	42.810	0.000	0.000	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.025	0.004	42.579	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	PRO	0	-0.002	-0.005	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	322	TYR	0	-0.016	-0.015	45.322	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	ILE	0	-0.074	-0.029	42.057	0.001	0.001	0.000	0.000	0.000	0.000
318	A	324	GLY	0	0.016	0.001	44.772	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	SER	0	-0.003	0.000	44.934	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	GLN	0	-0.020	-0.008	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	328	PRO	0	-0.013	-0.016	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	LEU	0	0.015	0.005	38.570	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	330	LEU	0	-0.044	-0.001	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.817	-0.866	37.117	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	332	ILE	0	0.017	0.000	32.923	0.001	0.001	0.000	0.000	0.000	0.000
326	A	333	SER	0	-0.089	-0.068	36.863	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	GLN	0	-0.070	-0.054	39.840	0.002	0.002	0.000	0.000	0.000	0.000
328	A	335	TRP	0	-0.037	-0.003	33.390	0.001	0.001	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.059	0.025	40.659	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.815	-0.919	40.354	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.943	-0.946	39.800	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	339	HIS	0	0.047	0.021	35.952	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.811	0.914	35.811	0.019	0.019	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.013	-0.014	34.906	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.796	-0.912	35.122	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	343	THR	0	-0.011	-0.018	31.164	0.001	0.001	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.745	0.858	29.379	0.038	0.038	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.810	0.903	30.394	0.005	0.005	0.000	0.000	0.000	0.000
339	A	346	TYR	0	0.016	0.003	29.230	0.003	0.003	0.000	0.000	0.000	0.000
340	A	347	ILE	0	0.001	0.002	25.390	0.002	0.002	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.691	-0.831	26.092	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	349	ALA	0	-0.018	-0.004	26.783	0.001	0.001	0.000	0.000	0.000	0.000
343	A	350	GLN	0	-0.024	-0.017	24.589	0.009	0.009	0.000	0.000	0.000	0.000
344	A	351	LEU	0	-0.037	-0.010	21.160	0.004	0.004	0.000	0.000	0.000	0.000
345	A	352	ASP	-1	-0.835	-0.916	22.219	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	353	ALA	0	-0.024	-0.013	23.782	0.006	0.006	0.000	0.000	0.000	0.000
347	A	354	PHE	0	-0.018	-0.029	19.449	0.012	0.012	0.000	0.000	0.000	0.000
348	A	355	GLU	-1	-0.777	-0.840	18.006	-0.062	-0.062	0.000	0.000	0.000	0.000
349	A	356	TYR	0	-0.017	0.005	19.228	0.007	0.007	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.054	-0.041	18.204	0.009	0.009	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.083	0.055	14.222	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	359	GLY	0	0.017	0.004	13.400	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	360	TRP	0	-0.084	-0.067	15.747	0.017	0.017	0.000	0.000	0.000	0.000
354	A	361	VAL	0	-0.015	-0.016	14.172	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	362	PHE	0	-0.007	0.015	16.930	0.012	0.012	0.000	0.000	0.000	0.000
356	A	363	TRP	0	-0.004	-0.012	19.738	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	364	SER	0	0.040	0.000	21.589	0.002	0.002	0.000	0.000	0.000	0.000
358	A	365	TRP	0	-0.007	-0.027	19.362	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	366	LYS	1	0.804	0.892	21.359	0.065	0.065	0.000	0.000	0.000	0.000
360	A	367	THR	0	0.011	-0.007	24.872	0.003	0.003	0.000	0.000	0.000	0.000
361	A	368	GLU	-1	-0.820	-0.878	28.100	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	369	ASN	0	-0.022	-0.016	31.406	0.000	0.000	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.059	0.044	30.707	0.002	0.002	0.000	0.000	0.000	0.000
364	A	371	PRO	0	0.037	0.009	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.770	-0.891	29.661	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	373	TRP	0	0.035	0.003	26.789	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.007	0.021	25.724	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	375	PHE	0	0.083	0.036	20.634	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	376	GLN	0	-0.028	-0.001	23.345	0.003	0.003	0.000	0.000	0.000	0.000
370	A	377	THR	0	-0.020	-0.010	25.289	0.001	0.001	0.000	0.000	0.000	0.000
371	A	378	LEU	0	0.029	0.016	26.433	0.001	0.001	0.000	0.000	0.000	0.000
372	A	379	THR	0	-0.022	-0.017	24.117	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	380	TYR	0	-0.081	-0.050	24.863	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	381	ASN	0	-0.046	-0.024	29.427	0.004	0.004	0.000	0.000	0.000	0.000
375	A	382	GLY	0	0.004	0.012	30.053	0.003	0.003	0.000	0.000	0.000	0.000
376	A	383	LEU	0	-0.015	-0.008	30.496	0.001	0.001	0.000	0.000	0.000	0.000
377	A	384	PHE	0	-0.002	-0.009	21.847	0.003	0.003	0.000	0.000	0.000	0.000
378	A	385	PRO	0	-0.046	-0.008	24.659	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.014	-0.015	21.354	-0.014	-0.014	0.000	0.000	0.000	0.000
380	A	387	PRO	0	0.048	0.017	22.092	0.003	0.003	0.000	0.000	0.000	0.000
381	A	388	VAL	0	0.025	0.010	18.552	0.008	0.008	0.000	0.000	0.000	0.000
382	A	389	THR	0	-0.004	0.001	20.536	0.004	0.004	0.000	0.000	0.000	0.000
383	A	390	ASP	-1	-0.899	-0.929	23.183	-0.041	-0.041	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.761	0.842	23.139	0.040	0.040	0.000	0.000	0.000	0.000
385	A	392	GLN	0	-0.030	-0.013	29.373	0.003	0.003	0.000	0.000	0.000	0.000
386	A	393	PHE	0	-0.048	-0.033	31.795	0.003	0.003	0.000	0.000	0.000	0.000
387	A	394	PRO	0	0.029	0.014	30.055	0.002	0.002	0.000	0.000	0.000	0.000
388	A	395	ASN	0	0.000	-0.004	29.474	0.005	0.005	0.000	0.000	0.000	0.000
389	A	396	GLN	0	-0.015	-0.016	30.651	0.004	0.004	0.000	0.000	0.000	0.000
390	A	398	GLY	0	0.001	0.006	31.238	0.004	0.004	0.000	0.000	0.000	0.000
391	A	399	PHE	0	-0.019	-0.003	26.300	0.003	0.003	0.000	0.000	0.000	0.000
392	A	400	HIS	0	-0.003	0.014	25.705	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)