FMO DATABASE

FMODB ID: 76J3K

Calculation Name: 3ASA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ASA

Chain ID: A

ChEMBL ID:

UniProt ID: O84395

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6555841.435288
FMO2-HF: Nuclear repulsion	6405827.453178
FMO2-HF: Total energy	-150013.98211
FMO2-MP2: Total energy	-150458.448331

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:1:MET)

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

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.
-2.317	0.524	1.882	-1.956	-2.767	-0.015

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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	3	ARG	1	0.985	0.985	2.406	-3.436	-0.766	1.883	-1.948	-2.605	-0.015
4	A	4	ASN	0	0.056	0.023	4.644	0.854	1.025	-0.001	-0.008	-0.162	0.000
5	A	5	PRO	0	0.038	0.012	6.467	-0.296	-0.296	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.112	0.050	9.865	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.025	-0.014	9.148	-0.132	-0.132	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.073	-0.037	9.776	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.001	0.019	12.274	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.034	-0.009	13.789	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.017	-0.004	16.362	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.848	0.944	17.509	0.239	0.239	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.039	-0.001	21.287	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.069	0.025	18.585	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.049	0.029	24.436	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.042	0.010	27.904	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.008	0.016	25.902	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.879	-0.947	26.700	-0.157	-0.157	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	-0.013	29.101	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.001	-0.010	30.898	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.968	0.988	28.658	0.155	0.155	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.914	0.970	32.240	0.092	0.092	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.041	0.037	34.760	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.059	-0.029	34.854	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.104	-0.080	35.550	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.054	0.017	37.403	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.899	0.931	38.955	0.094	0.094	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.061	-0.027	37.849	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.894	-0.920	39.959	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.044	-0.005	43.557	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.034	0.026	45.930	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.023	-0.021	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.020	0.005	47.004	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.009	-0.001	46.456	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.007	41.478	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.051	0.035	43.721	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.019	-0.011	36.303	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.048	0.039	40.515	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.034	-0.032	36.021	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.076	-0.074	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.035	-0.020	34.950	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.784	-0.865	35.864	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.021	0.012	34.453	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.033	-0.024	36.643	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.039	-0.023	38.983	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.029	-0.012	38.984	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.060	-0.027	37.386	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.091	0.037	39.888	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.053	0.019	42.637	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.033	0.019	45.123	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.009	-0.001	39.075	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.002	-0.009	40.482	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.945	-0.959	41.551	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.009	0.002	41.649	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.016	-0.010	33.248	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.009	-0.002	38.923	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.005	0.000	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.017	-0.025	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	-0.019	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.004	-0.001	38.593	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.894	0.961	40.523	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.048	-0.032	34.459	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.052	-0.018	38.046	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.029	0.006	39.637	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.053	0.014	41.356	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.017	-0.033	41.409	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.010	-0.002	37.910	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.048	-0.032	36.540	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.847	0.988	31.656	0.088	0.088	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.093	0.026	34.117	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.009	-0.041	26.516	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.031	-0.096	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.041	-0.003	30.441	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.974	-0.799	26.196	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.007	-0.032	26.833	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.025	0.012	29.997	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	-0.019	32.219	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.043	0.019	35.503	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.032	0.004	38.280	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.012	0.001	34.408	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.895	0.935	33.139	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.004	-0.010	37.391	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.891	0.945	41.117	0.047	0.047	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.013	-0.012	35.627	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.078	-0.061	39.830	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.938	-0.973	41.366	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.892	-0.953	44.082	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.111	-0.054	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.035	-0.050	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.875	0.951	42.316	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.034	0.025	44.799	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.058	-0.023	42.776	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.006	0.019	37.394	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.811	-0.877	39.496	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.051	0.011	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.856	0.920	36.023	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.718	-0.819	34.398	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.016	0.013	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.042	-0.004	28.605	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.046	-0.027	29.944	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.000	-0.055	25.414	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.875	-0.964	23.738	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.062	-0.041	26.582	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.104	0.047	25.734	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.898	0.957	21.267	0.178	0.178	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.002	-0.015	20.144	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.776	-0.827	21.402	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.036	0.034	23.160	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.045	-0.027	14.201	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.926	0.963	19.135	0.144	0.144	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.037	0.020	20.243	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.021	0.004	20.182	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.092	-0.041	15.700	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.076	-0.029	17.611	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.020	-0.004	19.861	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.010	0.031	17.367	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.061	-0.043	14.711	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.080	-0.075	16.754	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.075	0.055	19.616	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.108	-0.056	22.395	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.039	0.012	22.976	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.051	0.039	26.003	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.043	-0.029	25.161	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.103	0.045	29.766	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.828	-0.897	31.553	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.012	0.011	33.339	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.003	-0.028	28.841	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.034	0.002	28.050	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.008	-0.015	26.113	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.026	-0.024	23.336	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.001	-0.035	22.561	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.016	0.024	22.739	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.896	-0.949	18.919	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.022	-0.004	18.027	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.055	0.047	18.322	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.952	0.971	17.157	0.056	0.056	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.059	-0.040	12.149	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.088	-0.052	13.702	0.043	0.043	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.003	-0.005	15.410	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.019	0.030	15.972	0.025	0.025	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.883	0.952	19.260	-0.145	-0.145	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.989	-0.993	21.112	0.080	0.080	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.056	-0.031	21.361	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.034	0.022	25.204	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.038	-0.022	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.046	0.016	30.955	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.012	0.015	34.287	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.069	-0.012	36.489	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.040	0.013	38.908	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.004	-0.009	41.994	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.928	-0.959	44.846	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.023	0.021	43.025	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.044	-0.023	45.284	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.075	-0.052	40.634	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.018	-0.009	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.013	-0.009	36.885	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.943	-0.975	38.652	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.044	-0.030	35.053	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.029	-0.001	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.925	-0.973	37.077	0.037	0.037	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.947	-0.976	37.443	0.057	0.057	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.035	-0.014	31.590	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.077	-0.048	27.511	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.028	-0.017	29.355	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.729	-0.835	26.016	0.113	0.113	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.011	-0.014	23.851	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.011	0.006	27.950	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.071	-0.023	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.025	0.001	29.711	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.082	-0.005	31.802	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.051	0.017	33.643	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.023	-0.007	37.259	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.018	0.013	34.447	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.043	0.007	31.546	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.011	-0.005	33.185	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.012	-0.002	35.894	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.019	0.007	38.616	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.072	-0.041	40.270	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.015	-0.007	40.352	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.023	0.030	38.470	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.044	0.032	42.332	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.995	0.987	44.666	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.846	-0.925	45.792	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.018	0.005	43.296	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.050	0.011	39.371	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.855	0.925	41.662	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.005	0.002	43.483	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.005	0.003	37.402	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.025	0.005	38.660	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.001	0.007	39.670	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.005	-0.006	36.187	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.013	-0.007	35.351	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.016	0.010	36.186	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.951	-0.961	38.177	0.044	0.044	0.000	0.000	0.000	0.000
195	A	195	HIS	1	0.766	0.870	35.501	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.919	-0.942	33.267	0.070	0.070	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.095	-0.033	31.214	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.011	0.008	27.316	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.025	-0.032	30.304	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.032	-0.021	25.486	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.010	-0.007	30.121	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.823	-0.910	29.760	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.058	0.023	32.167	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.004	0.004	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.063	-0.036	32.328	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.047	0.016	37.178	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.017	-0.018	39.612	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.024	-0.026	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.053	-0.001	41.703	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.013	-0.024	44.699	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.883	-0.949	48.360	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.077	-0.041	48.976	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.001	-0.004	50.278	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.040	-0.007	45.721	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.036	0.006	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.906	0.933	42.265	0.027	0.027	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.021	-0.016	38.427	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.021	0.006	36.096	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.019	-0.029	34.758	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.816	-0.903	40.642	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.087	-0.039	41.890	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.043	-0.030	42.970	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.830	-0.927	41.984	0.018	0.018	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.024	0.014	38.669	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.715	0.810	37.274	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.002	0.003	36.786	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.022	0.012	34.380	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.009	0.021	33.370	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.015	0.012	28.140	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.748	-0.843	31.955	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.059	-0.014	27.456	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.023	0.005	30.994	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.053	-0.031	30.883	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.028	0.024	33.044	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.051	0.032	33.891	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.938	30.047	0.124	0.124	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.059	0.028	34.914	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.011	0.000	37.998	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.056	0.056	38.928	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.032	0.000	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.004	0.005	34.335	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.024	-0.032	32.209	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.006	-0.001	32.433	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.842	0.924	25.453	0.170	0.170	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.020	0.001	29.344	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.015	0.000	29.481	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	TRP	0	-0.010	0.006	30.128	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.030	0.025	27.577	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.037	-0.018	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.023	-0.001	28.041	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.017	0.009	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.001	-0.029	34.411	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.877	-0.932	35.976	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.011	0.019	30.617	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.013	-0.007	32.246	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.002	-0.010	24.576	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.049	0.015	30.012	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.903	-0.916	29.621	0.086	0.086	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.006	0.003	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.093	-0.068	29.476	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.000	-0.002	31.297	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.037	0.016	27.125	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.017	-0.007	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.011	-0.002	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.824	-0.912	24.029	0.061	0.061	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.038	-0.022	22.527	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.912	-0.958	24.621	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.921	0.957	23.054	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.020	0.011	17.126	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.008	-0.006	20.314	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.019	-0.015	22.224	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.092	-0.032	17.071	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.088	-0.049	16.197	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.096	-0.035	18.283	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.030	0.012	21.095	0.023	0.023	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.035	0.028	23.512	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.005	0.006	25.807	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.011	-0.014	28.167	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.040	0.006	29.974	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.031	0.013	32.618	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.001	0.011	31.700	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.060	0.034	31.403	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.845	-0.916	34.868	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.002	0.001	36.690	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.029	0.007	36.932	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.014	0.013	37.789	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.005	-0.004	40.720	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.009	-0.010	40.385	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.000	-0.010	39.163	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.005	0.012	42.483	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.041	-0.004	43.056	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.012	-0.016	40.753	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PRO	0	-0.014	-0.001	44.853	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLN	0	-0.037	-0.020	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.053	-0.013	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.822	-0.906	47.141	-0.047	-0.047	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.044	-0.022	43.835	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ILE	0	0.039	0.021	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.038	0.027	45.697	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.014	-0.002	45.799	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.026	-0.028	41.474	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.887	0.953	45.806	0.034	0.034	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.876	-0.941	47.872	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.037	-0.009	44.924	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.040	-0.021	45.826	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.842	-0.920	47.413	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.055	-0.029	50.639	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.031	-0.005	45.191	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.895	0.948	47.841	0.034	0.034	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.902	0.957	50.485	0.031	0.031	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.050	0.034	51.820	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.003	0.008	46.721	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.015	-0.013	51.280	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.048	-0.011	53.734	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.037	-0.023	52.857	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLY	0	-0.035	-0.020	54.090	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	PHE	0	-0.031	0.001	47.409	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.917	-0.967	48.687	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.051	-0.036	46.792	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.003	-0.002	44.384	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.058	0.033	43.452	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.017	0.018	43.330	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.994	-0.994	44.867	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	324	HIS	0	0.060	0.039	43.925	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.031	0.007	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.030	0.009	38.123	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.026	-0.040	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.017	0.006	40.365	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	TRP	0	-0.008	0.032	36.606	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.002	-0.013	42.124	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.988	0.999	43.538	0.019	0.019	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.013	-0.012	45.092	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	THR	0	0.046	0.054	48.277	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.010	-0.017	47.590	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.013	0.001	49.451	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.034	-0.040	47.728	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.023	0.045	43.540	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.015	0.009	41.752	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.682	-0.851	37.111	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.839	0.913	32.778	0.063	0.063	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.864	-0.924	37.986	-0.048	-0.048	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.028	-0.008	39.737	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.055	-0.031	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.834	-0.928	39.564	-0.072	-0.072	0.000	0.000	0.000	0.000
345	A	345	PHE	0	-0.031	-0.010	41.702	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.040	0.010	42.666	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.010	0.002	39.954	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.828	0.894	43.831	0.047	0.047	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.881	-0.932	46.630	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.017	0.001	47.470	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	HIS	0	-0.020	-0.011	45.770	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.010	0.003	43.211	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.024	0.003	38.660	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.023	0.017	39.034	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.020	-0.034	33.200	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	356	PRO	0	-0.001	0.008	34.507	0.005	0.005	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.053	-0.004	34.981	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.006	0.002	34.386	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.080	-0.032	30.945	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.042	-0.035	29.725	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.050	0.049	30.901	0.004	0.004	0.000	0.000	0.000	0.000
362	A	362	ARG	1	0.975	0.981	31.773	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.019	0.013	34.343	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	GLY	0	-0.029	-0.026	35.540	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.123	-0.082	36.833	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.017	0.007	38.672	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	PHE	0	-0.035	-0.011	39.732	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.014	0.000	39.329	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.864	0.937	32.973	0.075	0.075	0.000	0.000	0.000	0.000
370	A	370	PHE	0	0.037	0.012	39.089	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	371	SER	0	-0.055	-0.027	37.822	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.056	0.019	39.941	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.072	-0.033	37.060	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.067	0.020	40.019	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.957	0.978	42.563	0.078	0.078	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.903	0.927	45.548	0.050	0.050	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.928	-0.961	48.773	-0.058	-0.058	0.000	0.000	0.000	0.000
378	A	378	ASP	-1	-0.878	-0.945	44.311	-0.069	-0.069	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.041	-0.013	44.829	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.016	-0.002	48.149	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.052	0.038	49.284	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	ALA	0	-0.031	-0.023	47.170	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	CYS	0	-0.039	-0.027	49.246	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.950	-0.960	52.213	-0.042	-0.042	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.864	0.923	50.050	0.051	0.051	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.045	-0.019	48.666	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	GLN	0	0.005	0.014	52.684	0.003	0.003	0.000	0.000	0.000	0.000
388	A	388	MET	0	-0.102	-0.030	53.717	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:1:MET)