FMO DATABASE

FMODB ID: K9LL3

Calculation Name: 3EHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: A

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6384470.80075
FMO2-HF: Nuclear repulsion	6233864.906137
FMO2-HF: Total energy	-150605.894613
FMO2-MP2: Total energy	-151053.900804

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-1.486	1.821	0.16	-1.307	-2.158	-0.002

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.029

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	12	CYS	0	-0.024	0.022	3.560	-1.565	0.507	0.007	-0.922	-1.156	-0.004
4	A	13	GLN	0	0.001	0.047	2.796	-0.531	0.602	0.154	-0.382	-0.905	0.002
5	A	14	LEU	0	-0.022	-0.021	4.892	-0.031	0.071	-0.001	-0.003	-0.097	0.000
6	A	15	ASN	0	0.036	0.009	7.494	0.053	0.053	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.026	-0.020	10.195	0.082	0.082	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.002	0.017	13.112	0.008	0.008	0.000	0.000	0.000	0.000
9	A	18	GLN	0	-0.007	-0.012	15.254	0.050	0.050	0.000	0.000	0.000	0.000
10	A	19	ALA	0	-0.045	-0.003	18.694	0.022	0.022	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.855	0.923	16.860	0.013	0.013	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.885	-0.928	23.092	0.023	0.023	0.000	0.000	0.000	0.000
13	A	22	PRO	0	-0.066	-0.036	23.961	0.004	0.004	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.856	-0.930	20.670	0.092	0.092	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.090	-0.044	22.694	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.892	0.921	26.455	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	26	ILE	0	0.016	0.038	29.321	0.003	0.003	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.027	-0.034	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.024	0.019	35.766	0.007	0.007	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.844	-0.932	37.707	0.086	0.086	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.026	-0.005	40.087	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	31	GLY	0	0.012	0.003	37.730	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	GLN	0	0.002	0.004	33.023	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.005	0.005	28.249	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.817	-0.885	28.216	0.092	0.092	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.010	0.018	23.512	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	TRP	0	0.008	0.003	19.952	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.009	-0.002	17.598	0.106	0.106	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.030	0.019	15.754	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	39	ASN	0	-0.004	-0.013	13.123	0.228	0.228	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.005	0.004	11.760	0.039	0.039	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.029	0.006	9.109	0.062	0.062	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.854	-0.933	9.555	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.015	-0.006	11.444	0.011	0.011	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.014	-0.009	8.731	0.390	0.390	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.018	-0.007	8.063	0.063	0.063	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.007	0.011	10.689	0.031	0.031	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.052	-0.034	11.916	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.029	0.004	15.306	0.025	0.025	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.019	0.024	18.087	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.010	0.008	21.427	0.001	0.001	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.838	0.877	24.884	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	53	ILE	0	-0.013	0.012	28.262	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.035	0.016	31.316	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.037	-0.002	34.797	0.002	0.002	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.043	0.012	37.760	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.980	0.983	41.233	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	58	ASN	0	0.034	0.007	44.120	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.023	0.015	40.982	0.003	0.003	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.008	-0.009	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	HIS	0	-0.065	-0.014	30.922	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.027	-0.001	36.000	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.013	-0.011	34.653	0.009	0.009	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.016	-0.015	30.342	0.011	0.011	0.000	0.000	0.000	0.000
55	A	65	TYR	0	0.045	0.036	27.681	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	66	SER	0	0.026	0.027	22.675	0.010	0.010	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.002	-0.011	19.026	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.005	0.001	19.373	0.034	0.034	0.000	0.000	0.000	0.000
59	A	69	PRO	0	-0.016	0.018	19.843	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	70	GLN	0	0.029	-0.009	21.576	0.013	0.013	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.035	-0.008	23.185	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.017	-0.012	25.347	0.001	0.001	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.013	0.025	27.970	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.004	-0.016	29.491	0.001	0.001	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.001	-0.002	30.878	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	76	GLN	0	0.026	0.013	33.435	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.056	0.052	37.150	0.007	0.007	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.906	0.918	39.732	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.065	0.045	40.250	0.001	0.001	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.024	0.010	40.506	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.010	-0.011	33.242	0.004	0.004	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.028	0.009	37.741	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.044	-0.023	34.605	0.009	0.009	0.000	0.000	0.000	0.000
74	A	84	VAL	0	0.003	0.007	35.315	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.017	-0.022	33.002	0.012	0.012	0.000	0.000	0.000	0.000
76	A	86	SER	0	0.013	-0.016	35.364	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.020	0.009	37.558	0.001	0.001	0.000	0.000	0.000	0.000
78	A	88	CYS	0	-0.038	-0.003	37.526	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.046	0.017	41.617	0.001	0.001	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.950	-0.982	43.936	0.106	0.106	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.028	-0.017	44.623	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	92	PHE	0	-0.023	-0.003	45.423	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.910	-0.969	48.379	0.074	0.074	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.872	-0.936	51.509	0.059	0.059	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.051	-0.028	54.824	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	GLN	0	-0.027	-0.010	57.906	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	167	LEU	0	-0.037	-0.023	55.263	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	168	ASP	-1	-0.909	-0.950	49.718	0.084	0.084	0.000	0.000	0.000	0.000
89	A	169	ARG	1	0.962	0.974	48.976	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	170	HIS	0	0.021	0.014	44.369	0.002	0.002	0.000	0.000	0.000	0.000
91	A	171	GLN	0	0.072	0.030	39.478	0.003	0.003	0.000	0.000	0.000	0.000
92	A	172	LYS	1	0.917	0.983	40.704	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.034	0.037	40.741	0.008	0.008	0.000	0.000	0.000	0.000
94	A	174	ARG	1	0.861	0.933	36.671	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	175	ARG	1	0.968	1.010	39.851	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	176	ILE	0	-0.024	-0.005	35.561	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	177	ARG	1	0.943	0.922	37.527	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	178	GLU	-1	-0.890	-0.914	36.225	0.040	0.040	0.000	0.000	0.000	0.000
99	A	179	GLY	0	-0.011	-0.010	34.178	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	180	ASP	-1	-0.879	-0.948	33.785	0.066	0.066	0.000	0.000	0.000	0.000
101	A	181	VAL	0	0.015	0.020	28.182	0.003	0.003	0.000	0.000	0.000	0.000
102	A	182	VAL	0	-0.037	-0.038	30.148	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.034	0.012	27.753	0.010	0.010	0.000	0.000	0.000	0.000
104	A	184	ILE	0	-0.044	-0.019	27.318	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	185	PRO	0	0.009	-0.003	26.051	0.021	0.021	0.000	0.000	0.000	0.000
106	A	186	ALA	0	0.061	0.036	23.043	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	187	GLY	0	-0.040	-0.019	25.183	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	188	VAL	0	-0.035	-0.007	27.849	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	189	ALA	0	0.006	-0.019	30.130	0.007	0.007	0.000	0.000	0.000	0.000
110	A	190	TYR	0	-0.015	-0.027	29.375	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	191	TRP	0	0.063	0.053	34.041	0.007	0.007	0.000	0.000	0.000	0.000
112	A	192	SER	0	-0.019	-0.008	34.795	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	193	TYR	0	0.070	0.013	37.232	0.003	0.003	0.000	0.000	0.000	0.000
114	A	194	ASN	0	-0.108	-0.055	40.169	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	195	ASP	-1	-0.907	-0.980	41.555	0.062	0.062	0.000	0.000	0.000	0.000
116	A	196	GLY	0	-0.054	0.000	43.576	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	197	ASP	-1	-0.902	-0.953	45.077	0.045	0.045	0.000	0.000	0.000	0.000
118	A	198	GLN	0	-0.040	-0.020	42.282	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.953	-0.973	38.870	0.065	0.065	0.000	0.000	0.000	0.000
120	A	200	LEU	0	-0.064	-0.014	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	201	VAL	0	0.040	0.012	32.617	0.006	0.006	0.000	0.000	0.000	0.000
122	A	202	ALA	0	-0.011	-0.027	30.923	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	203	VAL	0	0.009	0.027	25.730	0.008	0.008	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.069	-0.043	25.455	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	205	LEU	0	0.019	0.006	20.069	0.008	0.008	0.000	0.000	0.000	0.000
126	A	206	PHE	0	-0.001	-0.016	19.538	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	207	HIS	0	0.035	0.022	15.032	0.050	0.050	0.000	0.000	0.000	0.000
128	A	208	VAL	0	0.021	-0.007	13.557	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	209	SER	0	0.028	0.036	11.689	0.091	0.091	0.000	0.000	0.000	0.000
130	A	210	SER	0	-0.034	0.001	13.563	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	211	ASP	-1	-0.877	-0.947	16.159	0.577	0.577	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.094	-0.055	17.619	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	213	ASN	0	-0.051	-0.030	16.213	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	214	GLN	0	-0.011	-0.012	17.253	0.080	0.080	0.000	0.000	0.000	0.000
135	A	215	LEU	0	-0.085	-0.027	18.208	0.004	0.004	0.000	0.000	0.000	0.000
136	A	216	ASP	-1	-0.762	-0.889	14.277	0.964	0.964	0.000	0.000	0.000	0.000
137	A	217	GLN	0	0.024	0.018	10.020	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	218	ASN	0	-0.023	-0.001	13.202	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	219	PRO	0	-0.027	0.002	16.458	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	220	ARG	1	0.860	0.905	18.358	-0.671	-0.671	0.000	0.000	0.000	0.000
141	A	221	LYS	1	0.887	0.950	22.825	-0.249	-0.249	0.000	0.000	0.000	0.000
142	A	222	PHE	0	-0.033	-0.005	24.330	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	223	TYR	0	-0.023	-0.046	28.908	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	224	LEU	0	-0.008	-0.015	32.349	0.003	0.003	0.000	0.000	0.000	0.000
145	A	225	ALA	0	-0.005	-0.015	35.495	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	226	GLY	0	0.046	0.029	36.727	0.005	0.005	0.000	0.000	0.000	0.000
147	A	227	ASN	0	-0.016	0.008	35.862	0.021	0.021	0.000	0.000	0.000	0.000
148	A	228	PRO	0	-0.060	-0.028	32.346	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	229	GLU	-1	-0.883	-0.936	31.124	0.178	0.178	0.000	0.000	0.000	0.000
150	A	230	ASN	0	-0.067	-0.052	26.507	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	231	GLU	-1	-0.782	-0.867	26.074	0.218	0.218	0.000	0.000	0.000	0.000
152	A	232	PHE	0	0.000	-0.003	20.876	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.003	-0.026	21.871	0.012	0.012	0.000	0.000	0.000	0.000
154	A	234	GLN	0	0.028	0.000	22.545	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	235	GLN	0	0.001	0.006	24.168	0.012	0.012	0.000	0.000	0.000	0.000
156	A	236	GLY	0	0.035	0.034	24.623	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	237	GLN	0	-0.051	-0.015	19.045	0.048	0.048	0.000	0.000	0.000	0.000
158	A	268	GLY	0	0.024	0.015	31.276	0.007	0.007	0.000	0.000	0.000	0.000
159	A	269	ASN	0	0.022	-0.009	32.244	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	270	ASN	0	-0.057	-0.003	32.551	0.020	0.020	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.064	0.031	31.461	0.001	0.001	0.000	0.000	0.000	0.000
162	A	272	PHE	0	0.037	0.024	33.696	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	273	SER	0	-0.091	-0.096	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	274	GLY	0	-0.004	0.013	34.795	0.000	0.000	0.000	0.000	0.000	0.000
165	A	275	PHE	0	-0.054	-0.028	35.418	0.000	0.000	0.000	0.000	0.000	0.000
166	A	276	ASN	0	0.022	-0.003	38.558	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	277	THR	0	0.006	-0.028	41.789	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	278	GLN	0	0.020	0.030	44.077	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	279	LEU	0	0.021	0.012	41.593	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	280	LEU	0	-0.020	0.000	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	281	ALA	0	0.062	0.027	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	282	GLN	0	-0.023	-0.003	47.076	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	283	ALA	0	-0.062	-0.030	43.740	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	284	LEU	0	-0.031	-0.030	43.494	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	285	ASN	0	-0.087	-0.026	46.514	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	286	VAL	0	0.011	-0.005	48.267	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	287	ASN	0	-0.001	0.000	49.872	0.005	0.005	0.000	0.000	0.000	0.000
178	A	288	GLU	-1	-0.803	-0.917	49.007	0.105	0.105	0.000	0.000	0.000	0.000
179	A	289	GLU	-1	-0.919	-0.950	48.609	0.097	0.097	0.000	0.000	0.000	0.000
180	A	290	THR	0	-0.076	-0.051	49.140	0.003	0.003	0.000	0.000	0.000	0.000
181	A	291	ALA	0	0.044	0.026	45.215	0.004	0.004	0.000	0.000	0.000	0.000
182	A	292	ARG	1	0.891	0.932	44.218	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	293	ASN	0	-0.035	-0.051	44.141	0.006	0.006	0.000	0.000	0.000	0.000
184	A	294	LEU	0	-0.046	0.041	41.395	0.001	0.001	0.000	0.000	0.000	0.000
185	A	295	GLN	0	-0.050	-0.010	39.361	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.060	0.050	39.241	0.006	0.006	0.000	0.000	0.000	0.000
187	A	297	GLN	0	0.029	0.007	39.718	0.002	0.002	0.000	0.000	0.000	0.000
188	A	298	ASN	0	-0.068	-0.038	41.140	0.001	0.001	0.000	0.000	0.000	0.000
189	A	299	ASP	-1	-0.849	-0.910	40.674	0.118	0.118	0.000	0.000	0.000	0.000
190	A	300	ASN	0	-0.009	-0.013	40.503	0.013	0.013	0.000	0.000	0.000	0.000
191	A	301	ARG	1	0.842	0.929	40.306	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	302	ASN	0	0.077	0.035	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	303	GLN	0	-0.005	-0.019	31.214	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	304	ILE	0	-0.023	-0.002	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	305	ILE	0	-0.016	0.000	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	306	GLN	0	0.001	0.005	41.232	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	307	VAL	0	-0.005	0.002	44.499	0.002	0.002	0.000	0.000	0.000	0.000
198	A	308	ARG	1	0.928	0.958	46.858	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	309	GLY	0	-0.020	-0.004	50.595	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	310	ASN	0	0.032	0.004	49.971	0.002	0.002	0.000	0.000	0.000	0.000
201	A	311	LEU	0	-0.039	-0.012	44.521	0.001	0.001	0.000	0.000	0.000	0.000
202	A	312	ASP	-1	-1.037	-1.028	48.556	0.062	0.062	0.000	0.000	0.000	0.000
203	A	313	PHE	0	0.117	0.068	45.479	0.002	0.002	0.000	0.000	0.000	0.000
204	A	314	VAL	0	0.021	0.035	48.862	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	315	GLN	0	-0.064	-0.036	46.238	0.002	0.002	0.000	0.000	0.000	0.000
206	A	316	PRO	0	0.026	-0.001	47.549	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	317	PRO	0	-0.093	-0.037	49.514	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	318	ARG	1	0.999	1.004	51.821	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	349	LEU	0	-0.003	-0.004	45.490	0.000	0.000	0.000	0.000	0.000	0.000
210	A	350	GLU	-1	-0.865	-0.960	41.642	0.093	0.093	0.000	0.000	0.000	0.000
211	A	351	GLU	-1	-0.965	-0.958	43.370	0.067	0.067	0.000	0.000	0.000	0.000
212	A	352	THR	0	-0.034	-0.029	40.537	0.001	0.001	0.000	0.000	0.000	0.000
213	A	353	PHE	0	0.012	-0.005	37.099	0.002	0.002	0.000	0.000	0.000	0.000
214	A	355	SER	0	-0.045	-0.012	39.425	0.001	0.001	0.000	0.000	0.000	0.000
215	A	356	LEU	0	-0.038	0.007	32.731	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	357	ARG	1	0.871	0.934	35.182	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	358	LEU	0	0.050	0.013	32.215	0.003	0.003	0.000	0.000	0.000	0.000
218	A	359	LYS	1	0.851	0.936	32.077	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	360	GLU	-1	-0.887	-0.965	32.850	0.051	0.051	0.000	0.000	0.000	0.000
220	A	361	ASN	0	-0.145	-0.080	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	362	ILE	0	0.051	0.026	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	363	GLY	0	0.012	0.009	33.651	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	364	ASN	0	-0.108	-0.072	35.347	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	365	PRO	0	-0.013	-0.030	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	366	GLU	-1	-0.843	-0.919	39.533	0.015	0.015	0.000	0.000	0.000	0.000
226	A	367	ARG	1	0.897	0.952	37.158	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	368	ALA	0	-0.040	0.009	35.612	0.002	0.002	0.000	0.000	0.000	0.000
228	A	369	ASP	-1	-0.822	-0.918	33.145	0.016	0.016	0.000	0.000	0.000	0.000
229	A	370	ILE	0	-0.017	-0.008	31.146	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	371	PHE	0	0.005	-0.024	35.191	0.002	0.002	0.000	0.000	0.000	0.000
231	A	372	SER	0	-0.004	0.008	37.789	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	373	PRO	0	0.035	0.007	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	374	ARG	1	0.911	0.954	41.594	0.029	0.029	0.000	0.000	0.000	0.000
234	A	375	ALA	0	0.007	0.015	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	376	GLY	0	0.065	0.034	35.189	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	377	ARG	1	0.862	0.955	35.122	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	378	ILE	0	0.029	0.004	28.889	0.001	0.001	0.000	0.000	0.000	0.000
238	A	379	SER	0	0.047	0.050	31.527	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	380	THR	0	-0.035	-0.026	27.736	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	381	LEU	0	-0.029	0.007	27.925	0.003	0.003	0.000	0.000	0.000	0.000
241	A	382	ASN	0	0.042	-0.011	26.298	0.010	0.010	0.000	0.000	0.000	0.000
242	A	383	SER	0	0.008	-0.020	26.840	0.004	0.004	0.000	0.000	0.000	0.000
243	A	384	HIS	0	-0.070	-0.013	29.000	0.001	0.001	0.000	0.000	0.000	0.000
244	A	385	ASN	0	-0.027	-0.001	31.073	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	386	LEU	0	0.005	-0.014	29.666	0.000	0.000	0.000	0.000	0.000	0.000
246	A	387	PRO	0	0.011	-0.009	30.195	0.007	0.007	0.000	0.000	0.000	0.000
247	A	388	ILE	0	0.008	-0.005	28.764	0.004	0.004	0.000	0.000	0.000	0.000
248	A	389	LEU	0	-0.005	0.029	25.440	0.015	0.015	0.000	0.000	0.000	0.000
249	A	390	ARG	1	0.988	1.000	24.924	-0.092	-0.092	0.000	0.000	0.000	0.000
250	A	391	PHE	0	-0.086	-0.029	25.090	0.010	0.010	0.000	0.000	0.000	0.000
251	A	392	LEU	0	0.012	-0.032	22.844	0.008	0.008	0.000	0.000	0.000	0.000
252	A	393	ARG	1	0.870	0.963	19.568	-0.164	-0.164	0.000	0.000	0.000	0.000
253	A	394	LEU	0	0.042	0.029	19.165	0.019	0.019	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.034	-0.010	21.904	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	396	ALA	0	-0.029	-0.021	22.843	0.010	0.010	0.000	0.000	0.000	0.000
256	A	397	GLU	-1	-0.783	-0.823	25.017	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	398	ARG	1	0.852	0.933	27.003	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	399	GLY	0	0.020	0.026	29.555	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	400	PHE	0	-0.039	-0.042	31.083	0.003	0.003	0.000	0.000	0.000	0.000
260	A	401	PHE	0	-0.048	0.009	30.066	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	402	TYR	0	-0.074	-0.045	34.311	0.002	0.002	0.000	0.000	0.000	0.000
262	A	403	ARG	1	0.930	0.942	36.874	0.019	0.019	0.000	0.000	0.000	0.000
263	A	404	ASN	0	-0.014	0.007	35.171	0.001	0.001	0.000	0.000	0.000	0.000
264	A	405	GLY	0	0.060	0.050	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	406	ILE	0	0.006	-0.029	30.165	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	407	TYR	0	-0.009	-0.046	26.165	0.001	0.001	0.000	0.000	0.000	0.000
267	A	408	SER	0	-0.091	-0.078	27.768	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	409	PRO	0	0.051	0.045	25.544	0.001	0.001	0.000	0.000	0.000	0.000
269	A	410	HIS	0	-0.033	-0.031	22.753	0.011	0.011	0.000	0.000	0.000	0.000
270	A	411	TRP	0	0.045	0.042	18.205	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	412	ASN	0	-0.008	-0.006	17.288	0.044	0.044	0.000	0.000	0.000	0.000
272	A	413	VAL	0	-0.035	-0.022	17.501	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	414	ASN	0	0.080	0.040	16.543	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	415	ALA	0	-0.002	0.000	15.400	0.045	0.045	0.000	0.000	0.000	0.000
275	A	416	HIS	0	0.080	0.073	9.609	-0.145	-0.145	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.004	-0.016	14.923	0.041	0.041	0.000	0.000	0.000	0.000
277	A	418	VAL	0	0.000	0.023	16.312	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	419	VAL	0	-0.028	-0.022	18.715	0.016	0.016	0.000	0.000	0.000	0.000
279	A	420	TYR	0	0.051	0.024	22.126	0.002	0.002	0.000	0.000	0.000	0.000
280	A	421	VAL	0	0.008	0.016	24.996	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	422	ILE	0	-0.012	-0.004	27.886	0.005	0.005	0.000	0.000	0.000	0.000
282	A	423	ARG	1	0.931	0.946	30.982	0.004	0.004	0.000	0.000	0.000	0.000
283	A	424	GLY	0	-0.074	-0.020	32.944	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	425	ASN	0	0.036	0.011	31.072	0.002	0.002	0.000	0.000	0.000	0.000
285	A	426	ALA	0	0.056	0.001	28.278	0.004	0.004	0.000	0.000	0.000	0.000
286	A	427	ARG	1	0.894	0.983	26.281	0.152	0.152	0.000	0.000	0.000	0.000
287	A	428	VAL	0	-0.016	-0.024	21.679	0.006	0.006	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.026	-0.012	21.427	0.009	0.009	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.015	-0.012	15.869	0.020	0.020	0.000	0.000	0.000	0.000
290	A	431	VAL	0	-0.010	-0.012	16.553	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	432	ASN	0	0.071	0.028	11.571	0.076	0.076	0.000	0.000	0.000	0.000
292	A	433	GLU	-1	-0.943	-0.985	9.263	-0.938	-0.938	0.000	0.000	0.000	0.000
293	A	434	ASN	0	-0.038	-0.017	11.332	0.081	0.081	0.000	0.000	0.000	0.000
294	A	435	GLY	0	-0.036	-0.005	14.966	0.029	0.029	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.890	-0.938	14.580	-0.515	-0.515	0.000	0.000	0.000	0.000
296	A	437	ALA	0	-0.038	-0.041	15.802	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	438	ILE	0	-0.023	0.001	11.100	0.030	0.030	0.000	0.000	0.000	0.000
298	A	439	LEU	0	0.002	-0.004	14.872	0.014	0.014	0.000	0.000	0.000	0.000
299	A	440	ASP	-1	-0.866	-0.936	17.949	-0.189	-0.189	0.000	0.000	0.000	0.000
300	A	441	GLN	0	0.036	0.026	21.622	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	442	GLU	-1	-0.982	-1.002	23.985	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	443	VAL	0	-0.059	-0.007	23.431	0.007	0.007	0.000	0.000	0.000	0.000
303	A	444	GLN	0	0.034	-0.011	26.204	0.007	0.007	0.000	0.000	0.000	0.000
304	A	445	GLN	0	-0.048	-0.046	28.318	0.010	0.010	0.000	0.000	0.000	0.000
305	A	446	GLY	0	-0.022	0.006	29.238	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	GLN	0	0.065	0.031	24.520	0.003	0.003	0.000	0.000	0.000	0.000
307	A	448	LEU	0	-0.031	-0.009	19.161	0.004	0.004	0.000	0.000	0.000	0.000
308	A	449	PHE	0	-0.018	-0.036	19.442	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	450	ILE	0	0.016	0.005	13.746	0.035	0.035	0.000	0.000	0.000	0.000
310	A	451	VAL	0	-0.008	0.008	16.244	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	452	PRO	0	0.024	0.008	11.112	0.063	0.063	0.000	0.000	0.000	0.000
312	A	453	GLN	0	0.061	0.008	11.342	0.008	0.008	0.000	0.000	0.000	0.000
313	A	454	ASN	0	-0.066	-0.033	12.878	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	455	HIS	0	-0.046	-0.001	10.768	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	456	GLY	0	-0.036	-0.009	15.965	0.056	0.056	0.000	0.000	0.000	0.000
316	A	457	VAL	0	0.005	-0.009	19.256	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	458	ILE	0	-0.020	0.000	21.504	0.024	0.024	0.000	0.000	0.000	0.000
318	A	459	GLN	0	0.052	-0.004	24.483	0.006	0.006	0.000	0.000	0.000	0.000
319	A	460	GLN	0	-0.009	0.003	27.113	0.013	0.013	0.000	0.000	0.000	0.000
320	A	461	ALA	0	-0.029	0.011	30.627	0.000	0.000	0.000	0.000	0.000	0.000
321	A	462	GLY	0	0.062	0.038	32.714	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	463	ASN	0	-0.020	-0.022	34.600	0.000	0.000	0.000	0.000	0.000	0.000
323	A	464	GLN	0	0.010	-0.010	36.991	0.002	0.002	0.000	0.000	0.000	0.000
324	A	465	GLY	0	-0.029	-0.005	36.035	0.005	0.005	0.000	0.000	0.000	0.000
325	A	466	PHE	0	-0.002	-0.011	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	467	GLU	-1	-0.826	-0.877	32.153	0.009	0.009	0.000	0.000	0.000	0.000
327	A	468	TYR	0	-0.080	-0.073	26.017	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	469	PHE	0	0.042	0.008	24.324	0.000	0.000	0.000	0.000	0.000	0.000
329	A	470	ALA	0	0.011	-0.007	22.561	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	471	PHE	0	0.010	0.007	18.095	0.002	0.002	0.000	0.000	0.000	0.000
331	A	472	LYS	1	0.927	0.952	18.841	0.009	0.009	0.000	0.000	0.000	0.000
332	A	473	THR	0	0.014	0.008	14.400	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	474	GLU	-1	-0.809	-0.912	16.212	0.184	0.184	0.000	0.000	0.000	0.000
334	A	475	GLU	-1	-0.857	-0.918	18.738	0.100	0.100	0.000	0.000	0.000	0.000
335	A	476	ASN	0	-0.002	0.003	22.280	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	477	ALA	0	-0.019	0.005	20.713	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	478	PHE	0	-0.046	-0.025	21.560	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	479	ILE	0	-0.014	-0.005	21.513	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	480	ASN	0	0.004	0.014	22.679	0.015	0.015	0.000	0.000	0.000	0.000
340	A	481	THR	0	-0.001	0.007	23.823	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	482	LEU	0	0.050	0.009	23.334	0.002	0.002	0.000	0.000	0.000	0.000
342	A	483	ALA	0	0.003	-0.011	27.466	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	484	GLY	0	0.034	0.033	30.782	0.007	0.007	0.000	0.000	0.000	0.000
344	A	485	ARG	1	0.884	0.966	33.540	0.046	0.046	0.000	0.000	0.000	0.000
345	A	486	THR	0	0.023	-0.007	31.342	0.004	0.004	0.000	0.000	0.000	0.000
346	A	487	SER	0	-0.058	0.000	29.646	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	488	PHE	0	0.133	0.027	26.391	0.004	0.004	0.000	0.000	0.000	0.000
348	A	489	LEU	0	0.026	0.018	28.517	0.003	0.003	0.000	0.000	0.000	0.000
349	A	490	ARG	1	0.878	0.948	30.888	0.074	0.074	0.000	0.000	0.000	0.000
350	A	491	ALA	0	-0.014	-0.007	30.479	0.007	0.007	0.000	0.000	0.000	0.000
351	A	492	LEU	0	-0.025	0.008	28.499	0.000	0.000	0.000	0.000	0.000	0.000
352	A	493	PRO	0	0.027	-0.003	32.521	0.006	0.006	0.000	0.000	0.000	0.000
353	A	494	ASP	-1	-0.830	-0.933	35.330	-0.093	-0.093	0.000	0.000	0.000	0.000
354	A	495	GLU	-1	-0.821	-0.911	36.578	-0.103	-0.103	0.000	0.000	0.000	0.000
355	A	496	VAL	0	0.010	0.023	31.348	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	497	LEU	0	0.003	0.001	31.718	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	498	ALA	0	-0.020	-0.013	33.402	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	499	ASN	0	-0.057	-0.052	34.343	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	500	ALA	0	-0.016	0.020	29.451	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	501	TYR	0	-0.027	-0.015	27.726	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	502	GLN	0	-0.050	-0.009	32.017	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	503	ILE	0	-0.002	0.017	34.619	0.004	0.004	0.000	0.000	0.000	0.000
363	A	504	SER	0	-0.041	-0.027	37.388	0.004	0.004	0.000	0.000	0.000	0.000
364	A	505	ARG	1	0.892	0.925	39.774	0.088	0.088	0.000	0.000	0.000	0.000
365	A	506	GLU	-1	-0.946	-0.995	41.398	-0.076	-0.076	0.000	0.000	0.000	0.000
366	A	507	GLN	0	0.122	0.049	37.963	0.000	0.000	0.000	0.000	0.000	0.000
367	A	508	ALA	0	0.047	0.036	36.645	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	509	ARG	1	0.974	0.991	37.320	0.074	0.074	0.000	0.000	0.000	0.000
369	A	510	GLN	0	-0.012	-0.004	39.067	0.005	0.005	0.000	0.000	0.000	0.000
370	A	511	LEU	0	-0.014	-0.012	32.798	0.002	0.002	0.000	0.000	0.000	0.000
371	A	512	LYS	1	0.803	0.922	35.120	0.096	0.096	0.000	0.000	0.000	0.000
372	A	513	TYR	0	-0.083	-0.055	36.463	0.002	0.002	0.000	0.000	0.000	0.000
373	A	514	ASN	0	0.030	0.037	38.381	0.008	0.008	0.000	0.000	0.000	0.000
374	A	515	ARG	1	0.858	0.921	35.362	0.073	0.073	0.000	0.000	0.000	0.000
375	A	516	GLN	0	0.018	0.018	37.614	0.002	0.002	0.000	0.000	0.000	0.000
376	A	517	GLU	-1	-0.814	-0.957	34.315	-0.055	-0.055	0.000	0.000	0.000	0.000
377	A	518	THR	0	-0.057	0.015	30.494	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	519	ILE	0	0.010	0.013	28.916	0.004	0.004	0.000	0.000	0.000	0.000
379	A	520	ALA	0	0.011	0.005	31.223	0.005	0.005	0.000	0.000	0.000	0.000
380	A	521	LEU	0	-0.066	-0.038	31.881	0.002	0.002	0.000	0.000	0.000	0.000
381	A	522	SER	0	-0.070	-0.040	35.148	0.001	0.001	0.000	0.000	0.000	0.000
382	A	523	SER	0	0.050	0.031	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)