FMO DATABASE

FMODB ID: MV7JZ

Calculation Name: 3GRH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GRH

Chain ID: A

ChEMBL ID:

UniProt ID: P46130

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	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	397
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6675478.622274
FMO2-HF: Nuclear repulsion	6524336.138838
FMO2-HF: Total energy	-151142.483435
FMO2-MP2: Total energy	-151586.674632

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:-4:TYR)

Summations of interaction energy for fragment #1(A:-4:TYR)

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.
-1.751	-0.168	-0.015	-0.738	-0.83	0.004

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.013

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	GLN	0	0.024	0.011	3.865	-1.687	-0.104	-0.015	-0.738	-0.830	0.004
4	A	-1	SER	0	0.055	0.016	6.415	0.450	0.450	0.000	0.000	0.000	0.000
5	A	0	MET	0	0.037	0.017	8.346	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	1	GLN	0	-0.065	-0.029	11.475	0.024	0.024	0.000	0.000	0.000	0.000
7	A	2	ARG	1	0.920	0.948	13.294	0.139	0.139	0.000	0.000	0.000	0.000
8	A	3	PRO	0	-0.003	0.021	14.235	0.027	0.027	0.000	0.000	0.000	0.000
9	A	4	SER	0	0.008	-0.018	16.122	0.014	0.014	0.000	0.000	0.000	0.000
10	A	5	ASP	-1	-0.840	-0.923	18.889	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	6	GLN	0	-0.071	-0.037	21.150	0.001	0.001	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.019	-0.011	19.925	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	8	ALA	0	-0.008	0.016	22.384	0.012	0.012	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.036	0.020	24.068	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	10	GLY	0	0.064	0.033	26.829	0.013	0.013	0.000	0.000	0.000	0.000
16	A	11	THR	0	-0.009	-0.017	28.308	0.001	0.001	0.000	0.000	0.000	0.000
17	A	12	SER	0	0.051	0.008	31.868	0.002	0.002	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.039	-0.023	34.810	0.007	0.007	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.814	0.882	29.771	0.089	0.089	0.000	0.000	0.000	0.000
20	A	15	PRO	0	0.017	0.032	30.302	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	16	ILE	0	-0.038	-0.019	24.199	0.005	0.005	0.000	0.000	0.000	0.000
22	A	17	LEU	0	-0.012	0.008	25.530	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	18	SER	0	0.041	-0.020	22.494	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	19	ALA	0	0.041	0.003	18.795	0.013	0.013	0.000	0.000	0.000	0.000
25	A	20	LYS	1	0.984	0.995	20.831	0.127	0.127	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.719	-0.809	22.991	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	22	ALA	0	0.014	0.005	22.949	0.012	0.012	0.000	0.000	0.000	0.000
28	A	23	GLN	0	-0.026	-0.015	21.887	0.001	0.001	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.028	-0.016	24.686	0.014	0.014	0.000	0.000	0.000	0.000
30	A	25	PHE	0	0.005	0.007	27.309	0.006	0.006	0.000	0.000	0.000	0.000
31	A	26	ASP	-1	-0.720	-0.841	26.153	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	27	ALA	0	0.053	0.017	28.249	0.001	0.001	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.023	-0.018	25.652	0.004	0.004	0.000	0.000	0.000	0.000
34	A	29	HIS	1	0.812	0.904	27.578	0.038	0.038	0.000	0.000	0.000	0.000
35	A	30	TYR	0	0.004	0.004	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	31	PHE	0	-0.014	-0.020	33.971	0.001	0.001	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.019	0.019	34.816	0.004	0.004	0.000	0.000	0.000	0.000
38	A	33	SER	0	-0.065	-0.037	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	34	LEU	0	0.025	0.000	39.458	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	35	THR	0	-0.015	-0.013	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	36	PRO	0	0.053	0.033	40.259	0.000	0.000	0.000	0.000	0.000	0.000
42	A	37	GLY	0	-0.010	-0.013	39.595	0.002	0.002	0.000	0.000	0.000	0.000
43	A	38	ALA	0	-0.032	-0.011	39.359	0.003	0.003	0.000	0.000	0.000	0.000
44	A	39	ALA	0	0.018	0.030	34.820	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	40	ALA	0	0.015	0.008	33.267	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	41	TRP	0	-0.050	-0.016	35.404	0.004	0.004	0.000	0.000	0.000	0.000
47	A	42	ASN	0	-0.001	-0.013	31.325	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	43	PRO	0	-0.027	0.004	34.388	0.003	0.003	0.000	0.000	0.000	0.000
49	A	44	SER	0	0.053	0.035	34.847	0.002	0.002	0.000	0.000	0.000	0.000
50	A	45	PRO	0	0.011	-0.009	33.976	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	46	ILE	0	-0.005	0.004	36.803	0.001	0.001	0.000	0.000	0.000	0.000
52	A	47	THR	0	-0.015	0.002	39.716	0.003	0.003	0.000	0.000	0.000	0.000
53	A	48	LEU	0	-0.024	-0.010	41.783	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	49	PRO	0	-0.008	0.013	44.864	0.002	0.002	0.000	0.000	0.000	0.000
55	A	50	ALA	0	0.028	0.002	47.743	0.000	0.000	0.000	0.000	0.000	0.000
56	A	51	GLN	0	-0.044	-0.038	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	52	PRO	0	-0.015	0.010	51.718	0.000	0.000	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.872	-0.935	52.838	0.015	0.015	0.000	0.000	0.000	0.000
59	A	54	PHE	0	-0.043	-0.035	54.929	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.048	0.031	54.903	0.001	0.001	0.000	0.000	0.000	0.000
61	A	56	VAL	0	-0.006	0.005	55.757	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.047	0.017	56.358	0.001	0.001	0.000	0.000	0.000	0.000
63	A	58	PRO	0	0.050	0.023	58.467	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	59	ALA	0	0.030	-0.002	61.645	0.001	0.001	0.000	0.000	0.000	0.000
65	A	60	GLY	0	-0.013	0.002	65.015	0.000	0.000	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.035	-0.014	59.678	0.001	0.001	0.000	0.000	0.000	0.000
67	A	62	GLN	0	0.009	-0.016	61.129	0.000	0.000	0.000	0.000	0.000	0.000
68	A	63	GLY	0	0.013	0.012	59.422	0.001	0.001	0.000	0.000	0.000	0.000
69	A	64	VAL	0	-0.030	0.002	59.078	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	THR	0	-0.031	-0.026	59.836	0.000	0.000	0.000	0.000	0.000	0.000
71	A	66	HIS	0	-0.028	0.001	60.012	0.000	0.000	0.000	0.000	0.000	0.000
72	A	67	THR	0	0.057	0.020	60.664	0.000	0.000	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.027	-0.010	60.059	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	69	ILE	0	0.094	0.040	53.659	0.000	0.000	0.000	0.000	0.000	0.000
75	A	70	GLN	0	-0.005	0.002	57.435	0.000	0.000	0.000	0.000	0.000	0.000
76	A	71	ALA	0	0.004	0.004	59.260	0.000	0.000	0.000	0.000	0.000	0.000
77	A	72	ALA	0	0.024	0.018	57.309	0.000	0.000	0.000	0.000	0.000	0.000
78	A	73	VAL	0	0.005	-0.008	54.637	0.000	0.000	0.000	0.000	0.000	0.000
79	A	74	ASP	-1	-0.839	-0.926	57.247	0.003	0.003	0.000	0.000	0.000	0.000
80	A	75	ALA	0	-0.010	-0.013	60.367	0.000	0.000	0.000	0.000	0.000	0.000
81	A	76	ALA	0	0.032	0.014	55.771	0.000	0.000	0.000	0.000	0.000	0.000
82	A	77	ILE	0	-0.036	-0.006	55.396	0.000	0.000	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.035	-0.024	58.726	0.000	0.000	0.000	0.000	0.000	0.000
84	A	79	LYS	1	0.858	0.940	57.084	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	80	ARG	1	0.861	0.951	59.318	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	81	THR	0	0.023	0.017	55.317	0.000	0.000	0.000	0.000	0.000	0.000
87	A	82	ASN	0	0.075	0.023	52.642	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.854	0.934	51.166	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	84	ARG	1	0.880	0.934	44.992	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	85	GLN	0	-0.046	-0.026	50.243	0.002	0.002	0.000	0.000	0.000	0.000
91	A	86	TYR	0	-0.013	-0.016	44.971	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	87	ILE	0	-0.019	-0.010	50.971	0.000	0.000	0.000	0.000	0.000	0.000
93	A	88	ALA	0	0.040	0.027	50.858	0.000	0.000	0.000	0.000	0.000	0.000
94	A	89	VAL	0	-0.011	-0.014	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	90	MET	0	0.022	0.009	51.627	0.001	0.001	0.000	0.000	0.000	0.000
96	A	91	PRO	0	0.000	-0.002	51.110	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.014	0.012	53.206	0.000	0.000	0.000	0.000	0.000	0.000
98	A	93	GLU	-1	-0.854	-0.904	54.175	0.009	0.009	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.082	-0.074	54.594	0.000	0.000	0.000	0.000	0.000	0.000
100	A	95	GLN	0	0.023	0.019	56.732	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	96	GLY	0	-0.018	-0.025	58.244	0.000	0.000	0.000	0.000	0.000	0.000
102	A	97	THR	0	0.016	0.023	57.012	0.001	0.001	0.000	0.000	0.000	0.000
103	A	98	VAL	0	-0.026	0.010	54.065	0.001	0.001	0.000	0.000	0.000	0.000
104	A	99	TYR	0	0.014	-0.006	54.859	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	100	VAL	0	-0.004	-0.007	52.074	0.001	0.001	0.000	0.000	0.000	0.000
106	A	101	PRO	0	0.045	0.006	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	102	ALA	0	0.011	0.008	53.584	0.001	0.001	0.000	0.000	0.000	0.000
108	A	103	ALA	0	-0.054	-0.041	53.685	0.000	0.000	0.000	0.000	0.000	0.000
109	A	104	PRO	0	0.011	0.007	53.261	0.000	0.000	0.000	0.000	0.000	0.000
110	A	105	GLY	0	0.031	0.033	51.584	0.001	0.001	0.000	0.000	0.000	0.000
111	A	106	GLY	0	-0.020	0.003	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	107	ILE	0	0.007	-0.005	49.586	0.001	0.001	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.014	-0.013	45.615	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	109	LEU	0	-0.022	0.000	47.754	0.000	0.000	0.000	0.000	0.000	0.000
115	A	110	TYR	0	0.016	-0.011	45.928	0.000	0.000	0.000	0.000	0.000	0.000
116	A	111	GLY	0	0.061	0.041	46.863	0.000	0.000	0.000	0.000	0.000	0.000
117	A	112	THR	0	-0.049	-0.044	46.936	0.002	0.002	0.000	0.000	0.000	0.000
118	A	113	GLY	0	0.007	0.012	48.379	0.001	0.001	0.000	0.000	0.000	0.000
119	A	114	GLU	-1	-0.866	-0.902	43.058	0.031	0.031	0.000	0.000	0.000	0.000
120	A	115	LYS	1	0.843	0.891	42.126	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	116	PRO	0	0.062	0.028	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.048	-0.005	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	118	ASP	-1	-0.839	-0.921	47.058	0.017	0.017	0.000	0.000	0.000	0.000
124	A	119	VAL	0	-0.045	0.000	49.023	0.000	0.000	0.000	0.000	0.000	0.000
125	A	120	LYS	1	0.835	0.912	49.701	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	121	ILE	0	0.006	-0.002	50.861	0.000	0.000	0.000	0.000	0.000	0.000
127	A	122	GLY	0	0.054	0.021	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	123	LEU	0	-0.024	-0.016	54.747	0.001	0.001	0.000	0.000	0.000	0.000
129	A	124	SER	0	0.042	0.050	55.969	0.000	0.000	0.000	0.000	0.000	0.000
130	A	125	LEU	0	-0.044	-0.019	56.803	0.000	0.000	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.690	-0.851	56.476	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	127	GLY	0	-0.029	-0.020	56.797	0.000	0.000	0.000	0.000	0.000	0.000
133	A	128	GLY	0	0.004	-0.009	58.130	0.000	0.000	0.000	0.000	0.000	0.000
134	A	129	MET	0	-0.045	0.011	60.801	0.000	0.000	0.000	0.000	0.000	0.000
135	A	130	SER	0	0.039	-0.012	63.203	0.000	0.000	0.000	0.000	0.000	0.000
136	A	131	PRO	0	0.031	-0.004	65.758	0.001	0.001	0.000	0.000	0.000	0.000
137	A	132	ALA	0	-0.064	-0.037	66.762	0.001	0.001	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.794	-0.860	66.150	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	134	TRP	0	0.010	-0.017	59.774	0.001	0.001	0.000	0.000	0.000	0.000
140	A	135	ARG	1	0.849	0.915	64.599	0.007	0.007	0.000	0.000	0.000	0.000
141	A	136	HIS	0	-0.090	-0.035	66.906	0.001	0.001	0.000	0.000	0.000	0.000
142	A	137	ASP	-1	-0.841	-0.913	63.210	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.044	-0.009	60.904	0.001	0.001	0.000	0.000	0.000	0.000
144	A	139	ASN	0	-0.110	-0.072	63.296	0.001	0.001	0.000	0.000	0.000	0.000
145	A	140	PRO	0	0.088	0.052	65.539	0.000	0.000	0.000	0.000	0.000	0.000
146	A	141	ARG	1	0.897	0.933	66.429	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	142	GLY	0	0.064	0.041	70.098	0.000	0.000	0.000	0.000	0.000	0.000
148	A	143	LYS	1	0.843	0.939	60.081	0.000	0.000	0.000	0.000	0.000	0.000
149	A	144	TYR	0	-0.019	-0.022	60.036	0.001	0.001	0.000	0.000	0.000	0.000
150	A	145	MET	0	0.013	-0.004	66.139	0.000	0.000	0.000	0.000	0.000	0.000
151	A	146	PRO	0	0.044	0.027	67.802	0.000	0.000	0.000	0.000	0.000	0.000
152	A	147	GLY	0	-0.004	0.000	68.089	0.000	0.000	0.000	0.000	0.000	0.000
153	A	148	LYS	1	0.853	0.931	65.075	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	149	PRO	0	-0.065	-0.033	60.715	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	150	ALA	0	0.032	0.017	59.311	0.000	0.000	0.000	0.000	0.000	0.000
156	A	151	TRP	0	-0.024	0.000	60.850	0.000	0.000	0.000	0.000	0.000	0.000
157	A	152	TYR	0	-0.007	-0.030	56.283	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	MET	0	-0.032	0.013	55.057	0.000	0.000	0.000	0.000	0.000	0.000
159	A	154	TYR	0	0.072	0.037	60.201	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.822	-0.929	62.655	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	156	SER	0	-0.035	-0.012	60.550	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	157	CYS	0	-0.007	-0.064	59.657	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	158	GLN	0	-0.088	-0.031	62.725	0.000	0.000	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.000	-0.018	66.113	0.000	0.000	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.747	0.819	59.658	0.011	0.011	0.000	0.000	0.000	0.000
166	A	161	ARG	1	0.839	0.900	66.729	0.008	0.008	0.000	0.000	0.000	0.000
167	A	162	SER	0	-0.042	-0.016	64.503	0.000	0.000	0.000	0.000	0.000	0.000
168	A	163	ASP	-1	-0.895	-0.951	66.237	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	164	SER	0	0.019	0.013	62.111	0.000	0.000	0.000	0.000	0.000	0.000
170	A	165	ILE	0	-0.041	0.002	59.921	0.000	0.000	0.000	0.000	0.000	0.000
171	A	166	GLY	0	0.021	0.007	58.553	0.000	0.000	0.000	0.000	0.000	0.000
172	A	167	VAL	0	0.072	0.018	51.736	0.001	0.001	0.000	0.000	0.000	0.000
173	A	168	LEU	0	-0.048	-0.020	52.100	0.001	0.001	0.000	0.000	0.000	0.000
174	A	169	CYM	-1	-0.702	-0.698	55.063	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	170	SER	0	-0.070	-0.035	54.430	0.001	0.001	0.000	0.000	0.000	0.000
176	A	171	ALA	0	-0.006	0.005	52.555	0.000	0.000	0.000	0.000	0.000	0.000
177	A	172	VAL	0	-0.023	0.010	52.872	0.001	0.001	0.000	0.000	0.000	0.000
178	A	173	PHE	0	0.024	0.003	50.403	0.001	0.001	0.000	0.000	0.000	0.000
179	A	174	TRP	0	-0.032	-0.030	51.327	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	175	SER	0	0.018	0.009	49.351	0.001	0.001	0.000	0.000	0.000	0.000
181	A	176	GLN	0	0.023	-0.001	50.708	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	177	ASN	0	-0.054	-0.025	50.044	0.001	0.001	0.000	0.000	0.000	0.000
183	A	178	ASN	0	0.053	0.017	47.521	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	179	GLY	0	-0.009	0.013	44.959	0.001	0.001	0.000	0.000	0.000	0.000
185	A	180	LEU	0	0.003	0.011	45.940	0.002	0.002	0.000	0.000	0.000	0.000
186	A	181	GLN	0	-0.029	-0.020	41.790	0.001	0.001	0.000	0.000	0.000	0.000
187	A	182	LEU	0	0.005	0.002	43.564	0.000	0.000	0.000	0.000	0.000	0.000
188	A	183	GLN	0	0.070	0.027	40.112	0.000	0.000	0.000	0.000	0.000	0.000
189	A	184	ASN	0	-0.048	-0.025	42.523	0.000	0.000	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.033	-0.008	43.944	0.000	0.000	0.000	0.000	0.000	0.000
191	A	186	THR	0	0.028	0.007	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	187	ILE	0	-0.035	-0.021	47.147	0.000	0.000	0.000	0.000	0.000	0.000
193	A	188	GLU	-1	-0.885	-0.949	48.109	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	189	ASN	0	-0.025	-0.027	50.506	0.001	0.001	0.000	0.000	0.000	0.000
195	A	190	THR	0	0.002	-0.013	52.397	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	191	LEU	0	-0.045	-0.009	54.603	0.000	0.000	0.000	0.000	0.000	0.000
197	A	192	GLY	0	0.046	0.039	52.382	0.000	0.000	0.000	0.000	0.000	0.000
198	A	193	ASP	-1	-0.765	-0.854	51.751	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	194	SER	0	-0.094	-0.059	54.749	0.000	0.000	0.000	0.000	0.000	0.000
200	A	195	VAL	0	-0.024	-0.006	55.690	0.000	0.000	0.000	0.000	0.000	0.000
201	A	196	ASP	-1	-0.792	-0.884	56.416	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	197	ALA	0	0.018	-0.006	53.023	0.000	0.000	0.000	0.000	0.000	0.000
203	A	198	GLY	0	-0.008	0.011	53.248	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	199	ASN	0	-0.013	-0.015	54.050	0.000	0.000	0.000	0.000	0.000	0.000
205	A	200	HIS	1	0.791	0.861	53.934	0.015	0.015	0.000	0.000	0.000	0.000
206	A	201	PRO	0	-0.015	0.011	52.449	0.000	0.000	0.000	0.000	0.000	0.000
207	A	202	ALA	0	0.045	0.017	52.008	0.001	0.001	0.000	0.000	0.000	0.000
208	A	203	VAL	0	-0.035	-0.001	49.148	0.000	0.000	0.000	0.000	0.000	0.000
209	A	204	ALA	0	0.003	0.018	47.959	0.001	0.001	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.059	-0.029	44.884	0.001	0.001	0.000	0.000	0.000	0.000
211	A	206	ARG	1	0.821	0.878	47.614	0.009	0.009	0.000	0.000	0.000	0.000
212	A	207	THR	0	-0.004	-0.013	44.509	0.002	0.002	0.000	0.000	0.000	0.000
213	A	208	ASP	-1	-0.662	-0.774	47.221	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	209	GLY	0	-0.016	0.012	47.793	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	210	ASP	-1	-0.745	-0.867	42.876	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	211	GLN	0	-0.031	-0.023	41.318	0.002	0.002	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.024	0.009	42.293	0.002	0.002	0.000	0.000	0.000	0.000
218	A	213	GLN	0	-0.021	-0.012	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	214	ILE	0	0.021	0.012	39.633	0.001	0.001	0.000	0.000	0.000	0.000
220	A	215	ASN	0	0.023	0.015	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	216	ASN	0	0.023	0.004	37.975	0.000	0.000	0.000	0.000	0.000	0.000
222	A	217	VAL	0	-0.015	-0.008	39.365	0.001	0.001	0.000	0.000	0.000	0.000
223	A	218	ASN	0	-0.017	-0.002	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	219	ILE	0	-0.021	-0.024	42.328	0.001	0.001	0.000	0.000	0.000	0.000
225	A	220	LEU	0	0.027	0.011	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	221	GLY	0	0.090	0.021	46.548	0.001	0.001	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.768	0.883	47.504	0.009	0.009	0.000	0.000	0.000	0.000
228	A	223	GLN	0	0.041	0.031	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	224	ASN	0	-0.004	-0.005	47.103	0.002	0.002	0.000	0.000	0.000	0.000
230	A	225	THR	0	-0.012	-0.013	44.874	0.001	0.001	0.000	0.000	0.000	0.000
231	A	226	PHE	0	0.021	0.007	40.803	0.002	0.002	0.000	0.000	0.000	0.000
232	A	227	PHE	0	0.033	0.008	44.901	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	228	VAL	0	-0.009	0.009	42.603	0.002	0.002	0.000	0.000	0.000	0.000
234	A	229	THR	0	-0.037	-0.049	45.765	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	230	ASN	0	0.019	-0.019	47.026	0.001	0.001	0.000	0.000	0.000	0.000
236	A	231	SER	0	-0.013	0.010	48.808	0.000	0.000	0.000	0.000	0.000	0.000
237	A	232	GLY	0	0.022	0.028	52.254	0.001	0.001	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.001	-0.025	54.755	0.000	0.000	0.000	0.000	0.000	0.000
239	A	234	GLN	0	-0.006	0.000	58.118	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	235	ASN	0	0.016	0.040	56.191	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	236	ARG	1	0.948	0.962	55.389	0.014	0.014	0.000	0.000	0.000	0.000
242	A	237	LEU	0	0.007	0.009	48.983	0.001	0.001	0.000	0.000	0.000	0.000
243	A	238	GLU	-1	-0.877	-0.938	51.168	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	239	THR	0	0.025	-0.012	50.126	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	240	ASN	0	-0.036	-0.014	48.898	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	241	ARG	1	0.843	0.923	47.902	0.012	0.012	0.000	0.000	0.000	0.000
247	A	242	GLN	0	0.023	0.003	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	243	PRO	0	-0.041	0.002	43.152	0.001	0.001	0.000	0.000	0.000	0.000
249	A	244	ARG	1	0.800	0.885	38.652	0.005	0.005	0.000	0.000	0.000	0.000
250	A	245	THR	0	-0.009	-0.011	39.616	0.003	0.003	0.000	0.000	0.000	0.000
251	A	246	LEU	0	-0.017	-0.002	33.273	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.009	-0.005	36.367	0.003	0.003	0.000	0.000	0.000	0.000
253	A	248	THR	0	0.030	-0.006	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	249	ASN	0	-0.068	-0.034	32.482	0.002	0.002	0.000	0.000	0.000	0.000
255	A	250	SER	0	0.001	-0.002	34.855	0.002	0.002	0.000	0.000	0.000	0.000
256	A	251	TYR	0	-0.074	-0.037	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	252	ILE	0	-0.011	-0.011	38.954	0.001	0.001	0.000	0.000	0.000	0.000
258	A	253	GLU	-1	-0.809	-0.884	40.162	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	254	GLY	0	0.025	0.005	42.800	0.001	0.001	0.000	0.000	0.000	0.000
260	A	255	ASP	-1	-0.762	-0.861	43.963	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	256	VAL	0	0.004	-0.004	44.115	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	257	ASP	-1	-0.778	-0.867	43.825	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	258	ILE	0	-0.035	0.001	40.735	0.002	0.002	0.000	0.000	0.000	0.000
264	A	259	VAL	0	0.013	0.007	39.318	0.003	0.003	0.000	0.000	0.000	0.000
265	A	260	SER	0	0.021	0.018	42.076	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	261	GLY	0	0.023	0.011	44.331	0.002	0.002	0.000	0.000	0.000	0.000
267	A	262	ARG	1	0.717	0.841	43.712	0.023	0.023	0.000	0.000	0.000	0.000
268	A	263	GLY	0	0.071	0.024	42.763	0.002	0.002	0.000	0.000	0.000	0.000
269	A	264	ALA	0	-0.028	0.013	37.894	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	265	VAL	0	-0.015	-0.023	37.749	0.004	0.004	0.000	0.000	0.000	0.000
271	A	266	VAL	0	-0.021	-0.004	31.713	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	267	PHE	0	0.024	0.001	33.465	0.004	0.004	0.000	0.000	0.000	0.000
273	A	268	ASP	-1	-0.780	-0.901	28.630	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	269	ASN	0	-0.059	-0.045	27.139	0.006	0.006	0.000	0.000	0.000	0.000
275	A	270	THR	0	-0.053	-0.008	30.735	0.005	0.005	0.000	0.000	0.000	0.000
276	A	271	GLU	-1	-0.796	-0.874	32.915	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	272	PHE	0	-0.001	-0.010	33.522	0.002	0.002	0.000	0.000	0.000	0.000
278	A	273	ARG	1	0.843	0.915	36.525	0.008	0.008	0.000	0.000	0.000	0.000
279	A	274	VAL	0	0.025	0.004	39.154	0.001	0.001	0.000	0.000	0.000	0.000
280	A	275	VAL	0	-0.026	-0.022	41.319	0.000	0.000	0.000	0.000	0.000	0.000
281	A	276	ASN	0	-0.022	-0.032	44.531	0.000	0.000	0.000	0.000	0.000	0.000
282	A	277	SER	0	-0.048	-0.043	46.809	0.000	0.000	0.000	0.000	0.000	0.000
283	A	278	ARG	1	0.769	0.878	49.827	0.018	0.018	0.000	0.000	0.000	0.000
284	A	279	THR	0	-0.009	-0.016	48.139	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	280	GLN	0	0.043	0.014	47.793	0.000	0.000	0.000	0.000	0.000	0.000
286	A	281	GLN	0	-0.075	-0.042	47.542	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	282	GLU	-1	-0.854	-0.894	45.523	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	283	ALA	0	0.005	-0.006	42.706	0.002	0.002	0.000	0.000	0.000	0.000
289	A	284	TYR	0	-0.041	-0.051	41.048	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	285	VAL	0	-0.017	0.010	37.000	0.003	0.003	0.000	0.000	0.000	0.000
291	A	286	PHE	0	-0.033	-0.022	34.391	0.003	0.003	0.000	0.000	0.000	0.000
292	A	287	ALA	0	0.032	0.011	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	288	PRO	0	-0.011	0.014	38.903	0.003	0.003	0.000	0.000	0.000	0.000
294	A	289	ALA	0	0.044	0.008	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	290	THR	0	-0.011	-0.005	39.921	0.001	0.001	0.000	0.000	0.000	0.000
296	A	291	LEU	0	0.008	0.016	43.037	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	292	SER	0	0.047	0.003	43.075	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	293	ASN	0	-0.004	0.002	42.523	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	294	ILE	0	-0.051	-0.010	40.652	0.000	0.000	0.000	0.000	0.000	0.000
300	A	295	TYR	0	0.012	0.000	36.125	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	296	TYR	0	-0.070	-0.035	31.803	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	297	GLY	0	0.002	0.008	36.640	0.003	0.003	0.000	0.000	0.000	0.000
303	A	298	PHE	0	-0.002	-0.007	36.275	0.003	0.003	0.000	0.000	0.000	0.000
304	A	299	LEU	0	-0.009	0.005	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	300	ALA	0	0.005	0.008	31.445	0.006	0.006	0.000	0.000	0.000	0.000
306	A	301	VAL	0	0.016	0.000	25.706	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	302	ASN	0	-0.024	-0.007	24.152	0.000	0.000	0.000	0.000	0.000	0.000
308	A	303	SER	0	-0.022	-0.010	26.556	0.009	0.009	0.000	0.000	0.000	0.000
309	A	304	ARG	1	0.814	0.896	28.635	0.000	0.000	0.000	0.000	0.000	0.000
310	A	305	PHE	0	0.049	0.029	30.597	0.002	0.002	0.000	0.000	0.000	0.000
311	A	306	ASN	0	-0.067	-0.034	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	307	ALA	0	0.041	0.018	35.653	0.002	0.002	0.000	0.000	0.000	0.000
313	A	308	PHE	0	-0.020	-0.012	38.468	0.000	0.000	0.000	0.000	0.000	0.000
314	A	309	GLY	0	0.020	0.012	40.602	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	310	ASP	-1	-0.893	-0.937	40.590	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	311	GLY	0	-0.026	-0.005	38.613	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	312	VAL	0	-0.031	-0.008	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	313	ALA	0	-0.015	0.001	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	314	GLN	0	-0.016	-0.024	38.082	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	315	LEU	0	0.006	-0.005	32.344	0.004	0.004	0.000	0.000	0.000	0.000
321	A	316	GLY	0	-0.009	-0.020	36.664	0.003	0.003	0.000	0.000	0.000	0.000
322	A	317	ARG	1	0.857	0.914	39.289	0.029	0.029	0.000	0.000	0.000	0.000
323	A	318	SER	0	0.002	-0.016	41.850	0.002	0.002	0.000	0.000	0.000	0.000
324	A	319	LEU	0	0.009	0.000	43.163	0.001	0.001	0.000	0.000	0.000	0.000
325	A	320	ASP	-1	-0.738	-0.805	45.984	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	321	VAL	0	-0.008	-0.021	48.313	0.001	0.001	0.000	0.000	0.000	0.000
327	A	322	ASP	-1	-0.836	-0.892	50.275	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	323	ALA	0	0.026	0.004	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	324	ASN	0	-0.076	-0.027	48.032	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	325	THR	0	-0.026	-0.008	45.360	0.001	0.001	0.000	0.000	0.000	0.000
331	A	326	ASN	0	0.024	0.007	40.956	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	327	GLY	0	0.018	0.024	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	328	GLN	0	-0.007	-0.006	33.361	0.001	0.001	0.000	0.000	0.000	0.000
334	A	329	VAL	0	-0.012	-0.005	34.070	0.004	0.004	0.000	0.000	0.000	0.000
335	A	330	VAL	0	-0.009	0.005	28.537	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	331	ILE	0	-0.001	0.009	28.879	0.006	0.006	0.000	0.000	0.000	0.000
337	A	332	ARG	1	0.853	0.912	22.427	0.049	0.049	0.000	0.000	0.000	0.000
338	A	333	ASP	-1	-0.744	-0.847	21.329	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	334	SER	0	-0.020	-0.010	23.650	0.014	0.014	0.000	0.000	0.000	0.000
340	A	335	ALA	0	-0.073	-0.024	25.832	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	336	ILE	0	0.008	-0.005	27.247	0.006	0.006	0.000	0.000	0.000	0.000
342	A	337	ASN	0	-0.053	-0.028	29.480	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	338	GLU	-1	-0.840	-0.940	31.463	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	339	GLY	0	0.046	0.016	34.184	0.003	0.003	0.000	0.000	0.000	0.000
345	A	340	PHE	0	-0.073	-0.039	34.285	0.001	0.001	0.000	0.000	0.000	0.000
346	A	341	ASN	0	0.007	0.015	36.072	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	342	THR	0	-0.011	-0.015	31.990	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	343	ALA	0	-0.008	0.004	33.237	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	344	LYS	1	0.905	0.936	35.595	0.064	0.064	0.000	0.000	0.000	0.000
350	A	345	PRO	0	0.036	0.037	33.057	0.005	0.005	0.000	0.000	0.000	0.000
351	A	346	TRP	0	0.011	0.009	32.685	0.007	0.007	0.000	0.000	0.000	0.000
352	A	347	ALA	0	0.004	0.005	38.219	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	348	ASP	-1	-0.849	-0.920	41.994	-0.049	-0.049	0.000	0.000	0.000	0.000
354	A	349	ALA	0	-0.081	-0.034	44.661	0.002	0.002	0.000	0.000	0.000	0.000
355	A	350	VAL	0	0.042	0.021	46.043	0.001	0.001	0.000	0.000	0.000	0.000
356	A	351	ILE	0	-0.039	-0.024	48.686	0.000	0.000	0.000	0.000	0.000	0.000
357	A	352	SER	0	-0.032	-0.052	48.606	0.000	0.000	0.000	0.000	0.000	0.000
358	A	353	ASN	0	-0.052	-0.021	49.310	0.000	0.000	0.000	0.000	0.000	0.000
359	A	354	ARG	1	0.822	0.890	42.864	0.045	0.045	0.000	0.000	0.000	0.000
360	A	355	PRO	0	0.014	-0.003	45.305	0.000	0.000	0.000	0.000	0.000	0.000
361	A	356	PHE	0	-0.018	-0.004	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	357	ALA	0	-0.017	-0.012	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	358	GLY	0	0.037	0.027	35.686	0.001	0.001	0.000	0.000	0.000	0.000
364	A	359	ASN	0	-0.019	-0.011	34.657	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	360	THR	0	0.015	-0.007	31.512	0.000	0.000	0.000	0.000	0.000	0.000
366	A	361	GLY	0	-0.022	-0.007	31.026	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	362	SER	0	-0.065	-0.015	31.946	0.000	0.000	0.000	0.000	0.000	0.000
368	A	363	VAL	0	0.016	0.001	26.812	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	364	ASP	-1	-0.874	-0.939	28.767	-0.127	-0.127	0.000	0.000	0.000	0.000
370	A	365	ASP	-1	-0.932	-0.971	27.948	-0.172	-0.172	0.000	0.000	0.000	0.000
371	A	366	ASN	0	-0.097	-0.057	23.030	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	367	ASP	-1	-0.942	-0.946	23.073	-0.257	-0.257	0.000	0.000	0.000	0.000
373	A	368	GLU	-1	-0.973	-0.972	23.129	-0.205	-0.205	0.000	0.000	0.000	0.000
374	A	369	ILE	0	-0.053	-0.047	24.304	0.013	0.013	0.000	0.000	0.000	0.000
375	A	370	GLN	0	-0.028	-0.003	27.140	0.007	0.007	0.000	0.000	0.000	0.000
376	A	371	ARG	1	0.753	0.812	27.537	0.120	0.120	0.000	0.000	0.000	0.000
377	A	372	ASN	0	0.033	0.023	32.438	0.002	0.002	0.000	0.000	0.000	0.000
378	A	373	LEU	0	-0.012	-0.018	29.758	0.003	0.003	0.000	0.000	0.000	0.000
379	A	374	ASN	0	-0.016	-0.020	34.206	0.006	0.006	0.000	0.000	0.000	0.000
380	A	375	ASP	-1	-0.844	-0.907	37.652	-0.064	-0.064	0.000	0.000	0.000	0.000
381	A	376	THR	0	0.022	-0.001	39.686	0.000	0.000	0.000	0.000	0.000	0.000
382	A	377	ASN	0	-0.125	-0.065	41.956	0.004	0.004	0.000	0.000	0.000	0.000
383	A	378	TYR	0	-0.013	0.007	38.172	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	379	ASN	0	-0.002	0.014	38.520	0.002	0.002	0.000	0.000	0.000	0.000
385	A	380	ARG	1	0.779	0.872	35.914	0.044	0.044	0.000	0.000	0.000	0.000
386	A	381	MET	0	-0.028	-0.004	34.925	0.003	0.003	0.000	0.000	0.000	0.000
387	A	382	TRP	0	0.005	0.006	29.995	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	383	GLU	-1	-0.761	-0.823	27.415	-0.075	-0.075	0.000	0.000	0.000	0.000
389	A	384	TYR	0	0.006	-0.009	18.819	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	385	ASN	0	-0.025	-0.022	18.594	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	386	ASN	0	0.003	0.003	21.768	0.015	0.015	0.000	0.000	0.000	0.000
392	A	387	ARG	1	0.906	0.952	21.613	0.036	0.036	0.000	0.000	0.000	0.000
393	A	388	GLY	0	0.055	0.033	23.960	0.010	0.010	0.000	0.000	0.000	0.000
394	A	389	VAL	0	0.035	0.025	26.601	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	390	GLY	0	0.068	0.039	28.860	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	391	SER	0	-0.122	-0.070	25.535	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	392	LYS	1	0.917	0.945	23.133	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)