FMO DATABASE

FMODB ID: NN3RQ

Calculation Name: 4WD3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WD3

Chain ID: A

ChEMBL ID:

UniProt ID: B5UAT8

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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6459620.285155
FMO2-HF: Nuclear repulsion	6306445.294123
FMO2-HF: Total energy	-153174.991032
FMO2-MP2: Total energy	-153619.393132

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.
-12.816	-6.391	7.512	-5.209	-8.729	-0.027

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 : -0.039 / q_NPA : -0.016

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	0.802	0.899	2.201	-1.025	1.759	1.926	-1.427	-3.284	0.000
4	A	4	ILE	0	0.034	0.020	4.411	0.367	0.497	-0.001	-0.028	-0.101	0.000
5	A	5	LEU	0	-0.019	-0.019	7.937	0.418	0.418	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.011	0.020	10.894	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.023	-0.020	13.592	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.045	0.024	17.060	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.010	-0.004	19.353	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.826	-0.876	21.781	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.878	0.943	22.280	0.158	0.158	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.057	0.032	21.304	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.798	-0.892	20.735	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.021	-0.003	17.111	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.039	-0.008	16.163	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.007	-0.004	16.157	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.033	-0.004	13.827	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.049	-0.004	10.989	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.103	-0.044	11.535	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.900	0.943	12.962	0.296	0.296	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.804	-0.864	9.831	-1.030	-1.030	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.808	0.883	6.064	-0.969	-0.969	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.940	-0.953	9.549	0.239	0.239	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.089	-0.057	11.938	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.011	0.010	6.906	0.156	0.156	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.875	-0.934	6.967	0.520	0.520	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.094	-0.048	2.979	0.422	1.022	0.108	-0.153	-0.555	0.000
28	A	28	ILE	0	-0.026	0.008	2.448	-7.398	-5.462	2.342	-2.348	-1.931	-0.025
29	A	29	ASN	0	-0.036	-0.025	2.513	-0.373	0.223	3.138	-1.165	-2.569	-0.002
30	A	30	ILE	0	0.006	0.001	4.202	-0.813	-0.734	0.002	-0.062	-0.020	0.000
31	A	31	SER	0	0.008	-0.003	7.499	0.434	0.434	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.015	-0.008	9.558	-0.197	-0.197	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.027	-0.008	13.326	0.061	0.061	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.002	-0.024	16.497	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.852	0.925	19.649	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.033	0.006	22.438	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.091	-0.046	23.858	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.005	-0.020	22.082	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.074	0.050	19.122	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.005	-0.007	18.716	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.031	0.001	20.075	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.030	0.002	14.910	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.057	-0.050	14.798	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.030	-0.006	15.584	0.085	0.085	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.010	-0.012	11.518	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.015	0.014	10.386	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.794	-0.861	5.720	2.079	2.205	-0.001	-0.008	-0.116	0.000
48	A	48	HIS	0	-0.047	-0.030	5.762	0.597	0.597	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.027	0.016	10.256	-0.178	-0.178	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.015	-0.011	9.254	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.003	-0.004	15.884	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.019	-0.020	18.818	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.913	21.577	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.833	-0.902	24.924	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.024	0.007	20.531	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.038	-0.035	23.298	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.815	-0.896	25.748	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.003	23.230	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.052	-0.025	22.852	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.010	0.013	22.064	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.016	0.013	19.660	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.916	0.965	18.268	0.183	0.183	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.060	-0.044	18.099	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.005	0.003	15.402	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	MET	0	0.025	0.016	11.948	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.022	-0.015	13.195	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.846	-0.899	13.666	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.002	-0.003	9.649	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.006	0.001	8.721	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.718	0.851	9.002	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.067	-0.018	4.705	-0.023	0.037	-0.001	-0.001	-0.057	0.000
72	A	72	GLY	0	0.024	0.019	4.406	-0.268	-0.154	-0.001	-0.017	-0.096	0.000
73	A	73	PRO	0	-0.006	0.000	5.252	0.288	0.288	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.015	-0.011	5.829	-0.341	-0.341	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.846	-0.911	6.050	-4.689	-4.689	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.029	0.014	9.078	0.216	0.216	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.022	-0.006	10.737	0.049	0.049	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.034	0.021	12.624	0.056	0.056	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.004	0.000	15.100	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.023	-0.003	17.875	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.006	-0.007	20.421	0.039	0.039	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.836	-0.919	23.344	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.938	0.959	25.461	0.093	0.093	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.043	-0.027	19.933	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.029	0.018	21.137	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.007	0.012	22.574	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.001	-0.033	19.931	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.043	0.023	18.236	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.058	0.037	18.819	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.058	-0.026	21.236	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.011	-0.013	16.279	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.842	0.919	16.120	0.520	0.520	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.016	-0.026	17.713	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.067	-0.033	19.130	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.033	-0.032	14.499	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.009	0.015	15.250	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.049	-0.008	12.210	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.042	0.013	14.462	0.110	0.110	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.038	0.016	15.676	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.009	0.010	18.422	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.086	0.046	21.150	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.025	-0.029	23.005	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.766	-0.833	24.937	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.006	0.010	25.634	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.043	0.020	24.006	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.022	0.000	26.148	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.084	-0.069	29.232	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.007	0.016	27.067	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.000	-0.017	27.364	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.028	-0.019	30.643	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.850	0.890	33.384	0.116	0.116	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.042	0.023	36.630	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.021	0.001	34.140	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	0.027	0.047	33.598	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.794	0.870	35.978	0.121	0.121	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.040	-0.029	38.971	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.782	0.891	34.475	0.185	0.185	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.018	0.007	36.919	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.830	0.910	39.919	0.101	0.101	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.091	-0.033	38.723	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.850	-0.930	37.571	-0.168	-0.168	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.012	0.008	41.604	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.031	-0.008	39.599	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.006	0.017	42.803	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.007	-0.008	41.172	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.077	0.048	44.045	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.895	-0.937	45.157	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.001	-0.020	43.318	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.036	-0.006	45.951	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	CYS	0	0.007	-0.002	42.941	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.031	-0.010	43.274	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.059	-0.049	42.863	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.093	-0.052	44.028	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.038	0.006	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.798	-0.865	47.821	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.766	-0.858	47.630	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.021	-0.003	47.068	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.019	0.007	50.795	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.003	0.010	53.225	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.024	-0.026	49.761	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.013	0.005	51.783	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.872	-0.931	53.822	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.862	0.944	51.912	0.065	0.065	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.000	0.002	49.708	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.005	0.012	54.224	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.043	-0.018	53.390	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.029	-0.026	53.281	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.002	-0.010	49.295	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.029	0.005	44.449	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.005	-0.008	44.908	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.907	0.937	39.538	0.099	0.099	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.018	0.014	36.344	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.009	0.015	36.990	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.007	0.003	29.525	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.011	0.017	30.878	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.055	0.025	31.779	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.025	0.020	34.235	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.030	0.017	34.989	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.036	-0.033	36.969	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.026	-0.023	37.495	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.002	-0.008	39.939	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.034	-0.012	42.198	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.012	0.005	45.992	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.016	-0.007	49.044	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.012	-0.031	52.156	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.011	-0.033	55.740	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.019	0.022	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.754	-0.854	57.244	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.004	0.024	52.770	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.023	-0.047	50.474	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.902	-0.966	53.567	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.863	-0.916	55.808	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.107	-0.043	50.210	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.035	-0.046	50.267	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.026	-0.030	52.186	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.069	-0.038	51.084	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.024	-0.001	49.459	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.007	-0.024	46.755	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.030	-0.011	46.747	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.021	0.018	46.616	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.036	0.019	42.969	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.926	-0.974	37.295	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.030	0.026	40.541	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.847	0.939	42.621	0.035	0.035	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.833	0.921	41.018	0.041	0.041	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.004	0.000	42.393	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.036	-0.029	37.612	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.022	-0.011	36.892	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.010	0.012	36.731	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.022	-0.005	38.352	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.020	-0.010	39.855	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.016	-0.009	42.391	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.790	-0.896	45.693	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.843	0.929	47.738	0.060	0.060	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.090	-0.022	49.150	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.049	-0.020	48.631	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.855	-0.935	45.671	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.096	-0.027	48.167	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.796	-0.849	47.684	-0.074	-0.074	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.865	-0.927	41.811	-0.096	-0.096	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.004	-0.015	41.628	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	HIS	0	0.004	0.010	35.648	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.014	-0.008	34.720	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.778	-0.867	31.513	-0.170	-0.170	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.033	-0.029	30.395	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.026	-0.019	24.610	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.027	0.019	25.479	0.023	0.023	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.013	-0.005	21.667	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.924	-0.948	21.099	-0.494	-0.494	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.054	-0.030	23.550	0.025	0.025	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.936	-0.971	26.679	-0.209	-0.209	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.048	-0.029	27.571	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.008	0.003	23.455	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	PHE	0	-0.027	-0.024	28.105	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.018	0.003	30.311	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.032	-0.009	33.466	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.003	0.010	35.754	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.010	-0.006	37.653	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.876	0.942	40.206	0.076	0.076	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.003	-0.022	37.643	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.063	-0.032	43.539	0.004	0.004	0.000	0.000	0.000	0.000
222	A	231	ILE	0	-0.037	-0.021	46.289	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.046	-0.024	42.544	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	GLY	0	0.067	0.023	41.980	0.003	0.003	0.000	0.000	0.000	0.000
225	A	234	SER	0	-0.042	-0.005	38.871	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	PHE	0	0.030	-0.008	41.501	0.003	0.003	0.000	0.000	0.000	0.000
227	A	236	ILE	0	-0.021	0.004	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	237	LEU	0	0.005	0.011	40.667	0.005	0.005	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.010	-0.001	41.772	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	239	GLN	0	0.000	-0.022	37.782	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.061	-0.027	42.603	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	241	ASP	-1	-0.862	-0.927	45.694	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	242	PRO	0	-0.044	-0.035	46.606	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	243	VAL	0	0.030	0.024	45.045	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	244	TYR	0	0.016	0.021	37.618	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.005	-0.008	42.118	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.919	-0.964	43.169	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	247	ILE	0	0.014	-0.002	39.505	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	248	LEU	0	0.006	0.018	36.686	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.797	-0.891	38.347	-0.162	-0.162	0.000	0.000	0.000	0.000
241	A	250	LEU	0	-0.004	0.024	39.974	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	251	GLN	0	0.046	-0.002	32.255	0.002	0.002	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.815	0.889	35.161	0.154	0.154	0.000	0.000	0.000	0.000
244	A	253	SER	0	-0.049	-0.026	35.809	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.010	-0.005	33.913	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	255	ALA	0	-0.006	0.001	31.529	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	256	GLN	0	-0.013	-0.005	31.787	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.000	0.011	33.593	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.059	-0.054	30.624	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	ARG	1	0.788	0.861	28.766	0.238	0.238	0.000	0.000	0.000	0.000
251	A	260	ILE	0	-0.008	0.002	26.682	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	261	THR	0	-0.026	-0.028	22.578	0.019	0.019	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.827	-0.899	20.840	-0.528	-0.528	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.009	0.000	21.836	0.005	0.005	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.010	-0.014	22.150	0.019	0.019	0.000	0.000	0.000	0.000
256	A	265	GLY	0	-0.004	0.006	25.406	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	266	HIS	0	-0.055	-0.025	28.676	0.018	0.018	0.000	0.000	0.000	0.000
258	A	267	LEU	0	0.010	0.011	31.749	0.003	0.003	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.816	-0.893	34.956	-0.118	-0.118	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.023	-0.017	38.163	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	270	TYR	0	0.014	0.004	41.583	0.002	0.002	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.825	0.891	45.232	0.075	0.075	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.055	0.005	48.486	0.005	0.005	0.000	0.000	0.000	0.000
264	A	273	HIS	0	-0.003	-0.009	51.494	0.000	0.000	0.000	0.000	0.000	0.000
265	A	274	SER	0	-0.050	-0.030	54.405	0.003	0.003	0.000	0.000	0.000	0.000
266	A	275	GLY	0	-0.038	-0.012	52.816	0.000	0.000	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.953	-0.973	49.147	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.013	0.009	45.056	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ILE	0	-0.021	-0.012	44.918	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	279	VAL	0	0.005	-0.012	38.370	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	280	GLY	0	0.039	0.021	40.435	0.005	0.005	0.000	0.000	0.000	0.000
272	A	281	GLU	-1	-0.803	-0.896	36.180	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.028	0.005	31.603	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	283	ALA	0	-0.002	0.010	29.323	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	MET	0	0.002	-0.007	21.049	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.799	0.905	25.356	0.127	0.127	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.029	0.021	24.066	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.027	0.008	27.804	0.011	0.011	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.019	-0.016	31.151	0.002	0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.016	-0.001	32.256	0.004	0.004	0.000	0.000	0.000	0.000
281	A	290	GLY	0	0.046	0.008	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.053	-0.007	33.146	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	SER	0	-0.002	-0.018	28.901	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.913	0.937	29.154	0.088	0.088	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.033	0.021	32.852	0.006	0.006	0.000	0.000	0.000	0.000
286	A	295	ILE	0	0.004	0.004	31.670	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.846	-0.908	27.631	-0.159	-0.159	0.000	0.000	0.000	0.000
288	A	297	LYS	1	0.785	0.887	31.744	0.085	0.085	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.858	0.933	35.114	0.109	0.109	0.000	0.000	0.000	0.000
290	A	299	PHE	0	0.009	-0.024	32.801	0.002	0.002	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.042	-0.014	31.875	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	301	ILE	0	0.016	0.026	27.551	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	302	SER	0	-0.010	-0.018	24.521	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	303	LEU	0	0.067	0.032	24.690	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.023	0.013	20.779	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.808	-0.897	18.588	-0.347	-0.347	0.000	0.000	0.000	0.000
297	A	306	SER	0	0.003	-0.006	19.549	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	307	SER	0	-0.007	-0.030	20.201	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	308	LEU	0	-0.023	-0.003	16.563	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.032	0.011	15.403	-0.179	-0.179	0.000	0.000	0.000	0.000
301	A	310	ILE	0	0.010	0.022	15.654	-0.097	-0.097	0.000	0.000	0.000	0.000
302	A	311	SER	0	-0.127	-0.079	15.600	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.022	-0.031	10.993	-0.066	-0.066	0.000	0.000	0.000	0.000
304	A	313	TYR	0	-0.065	-0.023	12.024	-0.209	-0.209	0.000	0.000	0.000	0.000
305	A	314	ARG	1	0.788	0.872	9.251	1.080	1.080	0.000	0.000	0.000	0.000
306	A	315	ASP	-1	-0.862	-0.936	15.149	-0.339	-0.339	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.017	0.012	18.510	0.006	0.006	0.000	0.000	0.000	0.000
308	A	317	ASN	0	-0.008	-0.002	19.822	0.049	0.049	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.000	-0.013	22.851	0.031	0.031	0.000	0.000	0.000	0.000
310	A	319	THR	0	-0.041	-0.021	26.070	0.013	0.013	0.000	0.000	0.000	0.000
311	A	320	VAL	0	-0.021	-0.018	28.589	0.015	0.015	0.000	0.000	0.000	0.000
312	A	321	ASN	0	-0.030	-0.015	31.502	0.015	0.015	0.000	0.000	0.000	0.000
313	A	322	PRO	0	-0.063	-0.015	34.257	0.004	0.004	0.000	0.000	0.000	0.000
314	A	323	ILE	0	0.023	0.024	37.103	0.006	0.006	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.945	-0.971	39.703	-0.077	-0.077	0.000	0.000	0.000	0.000
316	A	325	GLY	0	0.037	0.019	43.231	0.003	0.003	0.000	0.000	0.000	0.000
317	A	326	THR	0	-0.025	-0.008	43.275	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	327	VAL	0	-0.010	-0.010	38.839	0.004	0.004	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.028	-0.016	40.753	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	329	TYR	0	-0.059	-0.014	37.691	0.003	0.003	0.000	0.000	0.000	0.000
321	A	330	PHE	0	0.008	0.005	41.246	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	SER	0	-0.031	-0.041	40.265	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	LEU	0	0.061	0.019	42.122	0.002	0.002	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.010	0.002	43.228	0.002	0.002	0.000	0.000	0.000	0.000
325	A	334	CYS	0	-0.011	0.034	41.115	0.005	0.005	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.875	0.923	43.498	0.022	0.022	0.000	0.000	0.000	0.000
327	A	336	ASN	0	0.051	0.030	42.679	0.003	0.003	0.000	0.000	0.000	0.000
328	A	337	GLY	0	0.008	-0.001	44.933	0.000	0.000	0.000	0.000	0.000	0.000
329	A	338	THR	0	-0.007	-0.006	45.248	0.000	0.000	0.000	0.000	0.000	0.000
330	A	339	ILE	0	0.008	0.008	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	LYS	1	0.842	0.905	46.730	0.009	0.009	0.000	0.000	0.000	0.000
332	A	341	GLU	-1	-0.836	-0.899	49.672	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	342	PHE	0	0.011	0.010	43.677	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	343	THR	0	-0.001	-0.005	48.798	0.002	0.002	0.000	0.000	0.000	0.000
335	A	344	PRO	0	0.033	0.021	47.807	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	345	ILE	0	0.048	0.027	42.917	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	GLU	-1	-0.857	-0.942	46.514	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	347	GLU	-1	-0.892	-0.928	49.601	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	348	TRP	0	-0.002	-0.011	46.218	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.906	-0.964	43.805	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	350	LYS	1	0.726	0.863	48.094	0.021	0.021	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.061	-0.028	49.450	0.000	0.000	0.000	0.000	0.000	0.000
343	A	352	ALA	0	-0.007	-0.011	49.223	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	353	GLY	0	0.064	0.035	47.849	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ILE	0	-0.058	-0.030	43.893	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	355	LEU	0	-0.055	-0.022	39.607	0.001	0.001	0.000	0.000	0.000	0.000
347	A	356	GLU	-1	-0.829	-0.910	35.826	-0.069	-0.069	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.012	0.003	40.504	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	358	GLU	-1	-0.741	-0.797	33.741	-0.071	-0.071	0.000	0.000	0.000	0.000
350	A	359	LEU	0	0.022	0.004	37.948	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	360	LEU	0	-0.080	-0.036	34.350	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.030	-0.015	36.892	0.003	0.003	0.000	0.000	0.000	0.000
353	A	362	GLN	0	-0.030	-0.026	37.570	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	363	GLU	-1	-0.960	-0.982	41.964	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	GLY	0	-0.024	-0.023	44.632	0.003	0.003	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.815	-0.883	40.094	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.072	-0.047	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.047	-0.018	39.688	0.001	0.001	0.000	0.000	0.000	0.000
359	A	376	ASP	-1	-0.812	-0.872	37.928	-0.066	-0.066	0.000	0.000	0.000	0.000
360	A	377	LEU	0	-0.027	-0.026	39.092	0.002	0.002	0.000	0.000	0.000	0.000
361	A	378	ALA	0	0.021	-0.002	39.843	0.003	0.003	0.000	0.000	0.000	0.000
362	A	379	ARG	1	0.754	0.847	33.649	0.069	0.069	0.000	0.000	0.000	0.000
363	A	380	LEU	0	0.000	0.003	40.053	0.002	0.002	0.000	0.000	0.000	0.000
364	A	381	TYR	0	-0.008	-0.031	35.538	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	382	PHE	0	0.003	0.007	40.849	0.005	0.005	0.000	0.000	0.000	0.000
366	A	383	CYS	0	-0.007	-0.013	42.490	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	384	LEU	0	-0.027	0.005	44.318	0.005	0.005	0.000	0.000	0.000	0.000
368	A	385	GLU	-1	-0.909	-0.952	47.127	-0.056	-0.056	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.075	-0.053	49.547	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	387	GLU	-1	-0.831	-0.938	46.786	-0.078	-0.078	0.000	0.000	0.000	0.000
371	A	388	ASN	0	-0.093	-0.046	50.004	0.001	0.001	0.000	0.000	0.000	0.000
372	A	389	GLU	-1	-0.814	-0.903	50.987	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.014	0.027	46.855	0.002	0.002	0.000	0.000	0.000	0.000
374	A	391	GLN	0	0.000	-0.011	49.648	0.001	0.001	0.000	0.000	0.000	0.000
375	A	392	HIS	0	-0.015	0.002	52.233	0.001	0.001	0.000	0.000	0.000	0.000
376	A	393	LEU	0	0.052	0.021	47.634	0.002	0.002	0.000	0.000	0.000	0.000
377	A	394	LEU	0	0.007	0.012	48.113	0.002	0.002	0.000	0.000	0.000	0.000
378	A	395	ALA	0	-0.039	-0.021	50.564	0.002	0.002	0.000	0.000	0.000	0.000
379	A	396	LEU	0	0.013	-0.004	53.383	0.002	0.002	0.000	0.000	0.000	0.000
380	A	397	VAL	0	0.006	0.007	47.345	0.002	0.002	0.000	0.000	0.000	0.000
381	A	398	LYS	1	0.886	0.942	50.792	0.044	0.044	0.000	0.000	0.000	0.000
382	A	399	GLN	0	-0.070	-0.019	52.363	0.001	0.001	0.000	0.000	0.000	0.000
383	A	400	THR	0	0.006	-0.002	52.141	0.002	0.002	0.000	0.000	0.000	0.000
384	A	401	TYR	0	-0.011	0.001	46.182	0.002	0.002	0.000	0.000	0.000	0.000
385	A	402	TYR	0	-0.089	-0.064	50.582	0.000	0.000	0.000	0.000	0.000	0.000
386	A	403	LEU	0	0.039	0.019	45.936	0.000	0.000	0.000	0.000	0.000	0.000
387	A	404	HIS	0	-0.032	-0.002	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	405	LEU	0	-0.004	0.011	47.343	0.001	0.001	0.000	0.000	0.000	0.000

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