FMO DATABASE

FMODB ID: YV352

Calculation Name: 3EQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I045

Base Structure: X-ray

Registration Date: 2023-09-24

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	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5131055.630086
FMO2-HF: Nuclear repulsion	4982568.193446
FMO2-HF: Total energy	-148487.436639
FMO2-MP2: Total energy	-148923.90209

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:VAL)

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

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.
0.011999999999999	3.567	0.305	-1.823	-2.037	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.036

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	6	ALA	0	-0.002	0.005	3.869	0.012	1.650	-0.021	-0.837	-0.781	0.001
4	A	7	THR	0	-0.043	-0.030	6.919	0.407	0.407	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.016	-0.019	8.078	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.012	0.005	11.445	0.085	0.085	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.025	-0.013	14.569	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.008	-0.007	17.023	0.002	0.002	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.798	-0.906	20.676	0.132	0.132	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.792	-0.883	22.945	0.129	0.129	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.796	-0.865	25.142	0.118	0.118	0.000	0.000	0.000	0.000
12	A	15	GLU	-1	-0.843	-0.913	23.614	0.210	0.210	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.017	-0.012	22.416	0.019	0.019	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.002	-0.001	22.087	0.011	0.011	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.791	0.875	18.710	-0.228	-0.228	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.854	-0.913	17.981	0.379	0.379	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.068	-0.031	17.157	0.045	0.045	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.013	-0.013	16.780	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.011	0.000	13.945	0.052	0.052	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.003	0.000	12.345	0.140	0.140	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.009	-0.007	12.058	0.071	0.071	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.001	-0.002	10.959	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.788	-0.873	7.497	1.899	1.899	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.950	-0.960	7.039	0.949	0.949	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.069	-0.057	7.708	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	29	ASN	0	-0.131	-0.075	2.861	-3.926	-2.129	0.317	-0.909	-1.204	-0.004
27	A	30	PHE	0	-0.051	-0.019	4.138	1.944	2.064	0.009	-0.077	-0.052	0.000
28	A	31	LYS	1	0.818	0.896	4.823	-1.499	-1.499	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.008	0.029	6.553	-0.549	-0.549	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.013	0.013	10.383	0.027	0.027	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.016	-0.002	13.122	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.032	-0.014	16.680	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.006	0.004	20.148	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.037	-0.031	23.424	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.041	0.002	23.893	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.025	0.013	23.975	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.006	0.005	20.782	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.045	0.019	19.803	0.015	0.015	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.004	-0.006	19.997	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.075	-0.042	21.885	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.004	0.005	16.077	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	PHE	0	-0.001	-0.001	16.697	0.007	0.007	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.863	-0.911	18.752	0.079	0.079	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.087	-0.065	17.739	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.905	-0.925	13.426	0.289	0.289	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.052	-0.041	14.616	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.027	-0.012	11.813	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.845	-0.917	9.186	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.056	-0.037	12.475	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.013	0.020	14.306	0.058	0.058	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.009	0.002	14.817	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.028	-0.009	18.557	0.013	0.013	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.728	-0.849	21.880	0.092	0.092	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.031	-0.009	25.174	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.803	0.859	27.845	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	59	MET	0	-0.003	0.020	30.553	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.018	-0.039	33.339	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.027	-0.018	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.016	0.012	25.051	0.008	0.008	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.806	-0.923	27.031	0.103	0.103	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.016	0.008	27.100	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.003	-0.008	27.527	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.923	-0.968	29.673	0.057	0.057	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.015	0.007	22.044	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.013	0.001	24.845	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.925	0.971	25.891	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.826	0.912	26.474	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.005	0.012	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.778	0.881	21.574	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.059	-0.044	26.361	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.056	-0.011	23.885	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.025	-0.014	24.874	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.018	0.003	20.462	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.885	-0.946	20.818	0.028	0.028	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.002	0.024	15.875	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.002	-0.011	16.416	0.007	0.007	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.045	0.028	18.044	0.021	0.021	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.017	-0.001	17.797	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	82	VAL	0	0.000	-0.009	21.046	0.017	0.017	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.010	-0.009	21.048	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.029	-0.020	24.903	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.047	0.030	27.991	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	86	ALA	0	-0.078	-0.051	29.635	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.024	0.017	31.571	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.020	-0.006	32.364	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	89	MET	0	0.027	-0.003	32.668	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.040	-0.027	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.851	-0.917	31.900	0.049	0.049	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.019	0.022	29.752	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.039	-0.025	30.411	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.825	-0.895	32.640	0.029	0.029	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.011	0.007	27.128	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.013	0.000	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.802	0.895	29.103	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.070	-0.036	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.020	0.019	26.764	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.028	-0.010	23.815	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.089	-0.043	20.864	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.905	-0.962	22.600	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	TYR	0	-0.067	-0.043	23.841	0.013	0.013	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.005	0.010	21.074	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.026	-0.001	25.652	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.761	0.859	24.889	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.010	-0.012	27.182	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.029	-0.031	21.339	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.909	-0.952	23.997	0.089	0.089	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.893	-0.940	21.414	0.044	0.044	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.034	0.010	17.799	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.002	-0.009	17.486	0.014	0.014	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.019	-0.014	18.565	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.017	0.024	16.589	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.717	-0.811	12.347	0.178	0.178	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.006	0.015	15.258	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.021	-0.022	17.853	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.051	0.017	12.759	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.844	0.906	10.206	0.075	0.075	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.894	0.940	14.969	0.022	0.022	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.032	-0.017	16.778	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.039	0.031	10.798	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.885	-0.945	14.367	-0.263	-0.263	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.862	0.922	15.690	0.067	0.067	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.013	0.017	15.642	0.022	0.022	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.005	-0.031	11.836	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.015	0.010	14.591	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.870	0.923	17.671	0.066	0.066	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.021	0.022	14.874	0.011	0.011	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.743	-0.844	13.482	-0.238	-0.238	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.020	-0.004	17.444	0.009	0.009	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.002	0.000	20.993	0.012	0.012	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.864	0.911	14.107	0.185	0.185	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.000	-0.001	17.316	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.872	0.936	22.471	0.068	0.068	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.878	-0.939	22.377	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	137	LYN	0	0.047	0.030	19.361	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.014	0.003	24.041	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.853	-0.914	26.858	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.018	-0.003	26.257	0.005	0.005	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.051	0.022	26.787	0.004	0.004	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.035	-0.031	28.702	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.794	0.887	30.771	0.051	0.051	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.940	-0.965	28.610	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.006	0.009	32.486	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.013	-0.001	34.151	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.010	0.003	35.951	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.060	-0.043	35.945	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.016	0.002	37.876	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.003	0.001	40.220	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.022	-0.001	39.691	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.022	0.002	40.049	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	GLN	0	0.026	0.023	43.585	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.890	-0.935	45.986	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.903	-0.952	45.673	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	156	GLN	0	-0.013	-0.020	46.196	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	ASN	0	-0.041	-0.028	49.654	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.030	-0.012	50.587	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.021	0.001	51.426	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.811	0.899	52.857	0.027	0.027	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.018	-0.001	55.408	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.019	-0.021	54.929	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.009	-0.017	56.729	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.033	0.010	58.590	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.061	-0.040	60.530	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.063	-0.002	58.576	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.012	0.013	63.322	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.036	0.003	65.839	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.034	-0.019	69.508	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.011	0.016	71.082	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	PRO	0	-0.004	0.003	73.067	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	TRP	0	-0.026	-0.020	75.201	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.004	-0.005	76.919	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.027	-0.008	79.736	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.834	-0.890	82.005	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.011	0.011	84.520	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.026	0.003	80.553	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.922	-0.979	77.801	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.011	0.008	74.297	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	SER	0	0.029	0.011	73.528	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	HIS	0	0.069	0.042	67.694	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.845	0.909	67.365	0.018	0.018	0.000	0.000	0.000	0.000
180	A	183	ILE	0	0.034	0.027	61.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.071	-0.035	61.914	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	PRO	0	-0.010	-0.008	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.032	-0.004	55.489	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.021	0.047	50.599	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.061	-0.035	45.871	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.076	-0.022	50.157	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	SER	0	0.035	0.038	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.032	0.002	55.070	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.863	-0.930	55.620	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.026	-0.022	59.332	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.003	-0.001	61.851	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.739	-0.859	65.674	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.006	-0.029	67.895	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.045	-0.003	68.091	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.815	0.881	73.298	0.012	0.012	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.010	0.004	74.721	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.827	-0.911	77.353	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.855	-0.897	80.313	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.740	0.830	82.108	0.012	0.012	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.785	0.871	78.808	0.013	0.013	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.009	-0.003	76.322	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.002	0.012	72.599	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.016	-0.021	71.469	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.031	-0.043	64.007	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.001	0.012	64.327	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.044	-0.031	61.482	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.695	-0.816	58.990	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.074	-0.038	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.035	-0.020	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.023	0.014	50.635	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.033	0.048	47.013	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.012	-0.001	48.176	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.039	0.001	47.611	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.046	-0.011	46.620	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.003	-0.020	48.686	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.058	0.034	52.037	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.036	-0.027	49.678	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.021	-0.006	52.047	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	THR	0	0.025	0.009	54.306	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.001	-0.006	55.008	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	LEU	0	-0.035	-0.007	54.471	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.006	0.004	57.443	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.893	0.937	60.124	0.019	0.019	0.000	0.000	0.000	0.000
224	A	227	PHE	0	-0.037	-0.005	59.768	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	MET	0	-0.030	-0.012	59.843	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.010	-0.003	62.667	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.020	-0.020	65.426	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	ARG	1	0.804	0.895	63.512	0.018	0.018	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.004	-0.001	66.146	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.011	0.018	68.472	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	TYR	0	-0.033	-0.012	68.352	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.817	-0.876	66.730	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.016	-0.002	70.343	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.847	0.886	69.605	0.015	0.015	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.905	0.953	75.884	0.011	0.011	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.015	-0.009	78.677	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.029	0.020	76.351	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.022	-0.016	73.406	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.013	-0.005	75.289	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.024	0.000	78.921	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.854	-0.910	79.689	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	245	PHE	0	0.022	0.002	71.428	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.894	0.926	73.884	0.015	0.015	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.009	0.007	71.784	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.007	-0.022	70.074	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.846	-0.942	68.256	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.054	-0.006	67.654	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.025	0.000	65.440	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.010	0.013	63.979	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.008	-0.012	63.196	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.003	-0.011	60.385	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.012	0.007	59.555	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.831	0.914	58.400	0.021	0.021	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.012	-0.007	57.563	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.010	-0.004	55.000	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.037	0.011	53.262	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	ASN	0	-0.083	-0.038	52.547	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	THR	0	-0.044	-0.020	51.454	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.976	0.994	46.111	0.038	0.038	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.026	-0.018	47.430	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.085	-0.029	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.870	0.931	48.274	0.035	0.035	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.002	0.019	51.386	0.000	0.000	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.035	0.012	54.852	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.027	0.001	57.929	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	MET	0	0.001	-0.007	61.200	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.006	0.012	64.346	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.043	0.011	68.072	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLY	0	-0.001	-0.011	69.965	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.051	-0.015	73.619	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	ILE	0	0.007	0.008	76.438	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ASP	-1	-0.772	-0.885	79.716	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.042	0.008	82.393	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.904	-0.919	85.108	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.737	0.841	84.517	0.013	0.013	0.000	0.000	0.000	0.000
276	A	279	ASN	0	-0.065	-0.020	85.787	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.031	-0.027	83.685	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.009	-0.004	76.479	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	THR	0	0.009	0.012	76.552	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.037	-0.056	73.157	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.033	-0.052	70.788	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ILE	0	-0.015	0.003	67.551	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.022	0.013	64.850	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.002	-0.026	62.882	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	288	HIS	0	-0.111	-0.056	60.099	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.049	0.037	62.144	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	PRO	0	0.000	0.009	63.502	0.000	0.000	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.023	0.000	66.665	0.000	0.000	0.000	0.000	0.000	0.000
289	A	292	PRO	0	0.002	0.007	70.019	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	VAL	0	0.014	0.001	72.253	0.000	0.000	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.007	0.006	75.115	0.000	0.000	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.006	0.002	78.623	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.025	-0.008	81.211	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.971	-0.986	84.968	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.047	-0.018	85.467	0.000	0.000	0.000	0.000	0.000	0.000
296	A	299	GLN	0	-0.017	-0.002	81.679	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	ALA	0	0.000	0.004	77.812	0.000	0.000	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.006	-0.007	79.037	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	TYR	0	-0.066	-0.041	71.886	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	LEU	0	-0.036	-0.006	75.264	0.000	0.000	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.824	-0.905	73.537	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.043	0.013	71.067	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	ARG	1	0.773	0.874	68.661	0.020	0.020	0.000	0.000	0.000	0.000
304	A	307	GLY	0	0.097	0.015	65.926	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	LEU	0	-0.103	-0.069	63.904	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	PRO	0	-0.007	0.062	62.083	0.000	0.000	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.019	-0.007	56.471	0.000	0.000	0.000	0.000	0.000	0.000
308	A	311	GLY	0	0.065	0.040	58.623	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.038	-0.030	52.863	0.000	0.000	0.000	0.000	0.000	0.000
310	A	313	PHE	0	-0.078	-0.044	56.952	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.818	-0.929	57.172	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.956	-0.965	60.278	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.015	-0.019	63.336	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.051	-0.019	66.683	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	TYR	0	0.057	0.015	64.087	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.814	-0.859	69.238	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.803	-0.881	71.918	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	321	ARG	1	0.756	0.882	70.905	0.019	0.019	0.000	0.000	0.000	0.000
319	A	322	VAL	0	0.006	0.000	77.049	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	MET	0	-0.023	-0.004	80.384	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.819	-0.881	82.302	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.008	0.006	81.091	0.000	0.000	0.000	0.000	0.000	0.000
323	A	326	PRO	0	-0.004	0.010	85.327	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.002	-0.026	86.954	0.000	0.000	0.000	0.000	0.000	0.000
325	A	328	SER	0	-0.053	-0.023	86.814	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	PHE	0	-0.011	-0.001	79.804	0.000	0.000	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.002	0.008	79.320	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.028	0.009	75.368	0.000	0.000	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.037	-0.011	73.397	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	LEU	0	-0.020	-0.011	68.871	0.000	0.000	0.000	0.000	0.000	0.000
331	A	334	PHE	0	0.005	-0.016	66.193	0.000	0.000	0.000	0.000	0.000	0.000
332	A	335	SER	0	0.014	-0.019	61.219	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	ASP	-1	-0.918	-0.973	59.564	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	337	GLY	0	0.005	0.016	59.952	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.053	-0.026	61.968	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	LEU	0	0.024	-0.001	62.572	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.903	-0.958	64.944	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	341	VAL	0	0.002	0.007	61.828	0.000	0.000	0.000	0.000	0.000	0.000
339	A	342	LEU	0	0.009	0.007	65.221	0.000	0.000	0.000	0.000	0.000	0.000
340	A	343	PRO	0	-0.039	-0.030	67.429	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	GLY	0	-0.014	0.001	67.387	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	ALA	0	-0.001	0.008	65.042	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.019	-0.021	64.328	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	LEU	0	0.107	0.058	59.692	0.000	0.000	0.000	0.000	0.000	0.000
345	A	348	LYS	1	0.948	0.980	62.836	0.026	0.026	0.000	0.000	0.000	0.000
346	A	349	GLU	-1	-0.963	-1.000	64.922	-0.024	-0.024	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.794	0.890	67.809	0.023	0.023	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.792	-0.906	64.172	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.022	0.024	67.643	0.000	0.000	0.000	0.000	0.000	0.000
350	A	353	SER	0	0.019	0.005	69.819	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	LEU	0	-0.043	0.001	69.797	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	PRO	0	0.062	0.032	69.300	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	GLU	-1	-0.901	-0.924	72.085	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	357	GLN	0	-0.028	-0.044	75.471	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	VAL	0	-0.021	-0.007	72.191	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.051	-0.028	74.455	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.027	0.013	75.933	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	ALA	0	-0.053	-0.009	77.370	0.000	0.000	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.008	-0.020	79.378	0.000	0.000	0.000	0.000	0.000	0.000
360	A	363	GLY	0	-0.028	-0.009	80.290	0.000	0.000	0.000	0.000	0.000	0.000
361	A	364	THR	0	-0.060	-0.036	79.019	0.000	0.000	0.000	0.000	0.000	0.000
362	A	365	LEU	0	0.026	0.023	76.770	0.000	0.000	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.793	-0.914	73.893	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	367	GLY	0	-0.009	-0.001	73.816	0.000	0.000	0.000	0.000	0.000	0.000
365	A	368	LEU	0	-0.043	-0.005	74.569	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	ARG	1	0.957	0.973	70.832	0.018	0.018	0.000	0.000	0.000	0.000
367	A	370	GLN	0	-0.002	0.013	68.510	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	VAL	0	-0.067	-0.032	70.759	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	PHE	0	-0.037	-0.018	70.395	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	GLY	0	0.035	0.034	66.892	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	374	LEU	0	0.003	-0.004	64.040	0.001	0.001	0.000	0.000	0.000	0.000
372	A	375	ALA	0	-0.028	-0.017	64.078	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	ASN	0	-0.022	-0.011	60.251	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	LEU	0	0.009	-0.011	57.135	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	ALA	0	-0.079	-0.030	55.595	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	379	GLU	-1	-0.893	-0.948	51.496	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	380	MET	0	-0.081	-0.027	56.309	0.001	0.001	0.000	0.000	0.000	0.000
378	A	381	PRO	0	-0.036	-0.007	53.928	0.000	0.000	0.000	0.000	0.000	0.000
379	A	382	ASP	-1	-0.782	-0.926	53.709	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	383	ASP	-1	-0.711	-0.852	55.803	-0.026	-0.026	0.000	0.000	0.000	0.000
381	A	384	ILE	0	-0.031	-0.003	57.778	0.000	0.000	0.000	0.000	0.000	0.000
382	A	385	ALA	0	0.038	0.008	61.549	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.034	-0.015	64.103	0.000	0.000	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.022	-0.013	67.815	0.000	0.000	0.000	0.000	0.000	0.000
385	A	388	VAL	0	-0.022	-0.010	70.683	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.030	0.024	74.430	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	SER	0	0.023	0.007	77.101	0.000	0.000	0.000	0.000	0.000	0.000

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