FMO DATABASE

FMODB ID: R9GG8

Calculation Name: 3EHK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: B

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6386492.850229
FMO2-HF: Nuclear repulsion	6235883.137649
FMO2-HF: Total energy	-150609.71258
FMO2-MP2: Total energy	-151057.162778

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(B:10:ASN)

Summations of interaction energy for fragment #1(B: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.
-3.278	-0.312	0.034	-1.308	-1.692	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.022

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	B	12	CYS	0	-0.015	0.024	3.894	-3.456	-1.324	0.013	-1.035	-1.110	0.001
4	B	13	GLN	0	-0.009	0.037	3.709	-1.362	-0.528	0.021	-0.273	-0.582	0.002
5	B	14	LEU	0	-0.048	-0.035	6.016	-0.775	-0.775	0.000	0.000	0.000	0.000
6	B	15	ASN	0	0.023	-0.004	8.102	0.158	0.158	0.000	0.000	0.000	0.000
7	B	16	GLN	0	0.014	0.011	10.980	0.010	0.010	0.000	0.000	0.000	0.000
8	B	17	LEU	0	-0.006	0.008	13.490	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	18	GLN	0	-0.015	-0.020	15.762	-0.071	-0.071	0.000	0.000	0.000	0.000
10	B	19	ALA	0	-0.054	-0.013	18.861	0.019	0.019	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.772	0.859	16.719	-0.385	-0.385	0.000	0.000	0.000	0.000
12	B	21	GLU	-1	-0.787	-0.895	22.894	0.186	0.186	0.000	0.000	0.000	0.000
13	B	22	PRO	0	-0.056	-0.032	23.746	0.004	0.004	0.000	0.000	0.000	0.000
14	B	23	ASP	-1	-0.848	-0.921	20.563	0.116	0.116	0.000	0.000	0.000	0.000
15	B	24	ASN	0	-0.083	-0.045	21.764	-0.039	-0.039	0.000	0.000	0.000	0.000
16	B	25	ARG	1	0.824	0.881	25.842	-0.053	-0.053	0.000	0.000	0.000	0.000
17	B	26	ILE	0	-0.010	0.032	28.518	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	27	GLN	0	-0.028	-0.031	31.211	0.013	0.013	0.000	0.000	0.000	0.000
19	B	28	ALA	0	0.003	0.004	34.894	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.819	-0.930	36.842	0.017	0.017	0.000	0.000	0.000	0.000
21	B	30	ALA	0	-0.049	0.004	40.036	0.002	0.002	0.000	0.000	0.000	0.000
22	B	31	GLY	0	0.014	0.003	37.169	0.007	0.007	0.000	0.000	0.000	0.000
23	B	32	GLN	0	-0.026	0.002	32.729	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	33	ILE	0	0.011	0.006	27.602	0.013	0.013	0.000	0.000	0.000	0.000
25	B	34	GLU	-1	-0.772	-0.845	27.581	0.095	0.095	0.000	0.000	0.000	0.000
26	B	35	THR	0	0.015	0.009	22.576	0.020	0.020	0.000	0.000	0.000	0.000
27	B	36	TRP	0	0.004	0.020	19.628	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	37	ASN	0	-0.018	-0.021	16.667	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	38	PHE	0	0.038	0.018	14.578	0.047	0.047	0.000	0.000	0.000	0.000
30	B	39	ASN	0	-0.037	-0.027	12.289	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	40	GLN	0	0.028	0.036	11.107	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	41	GLY	0	0.023	0.003	8.766	0.060	0.060	0.000	0.000	0.000	0.000
33	B	42	ASP	-1	-0.797	-0.904	9.480	0.891	0.891	0.000	0.000	0.000	0.000
34	B	43	PHE	0	0.028	0.008	11.808	0.181	0.181	0.000	0.000	0.000	0.000
35	B	44	GLN	0	-0.011	-0.015	8.294	0.164	0.164	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.014	-0.010	8.684	0.334	0.334	0.000	0.000	0.000	0.000
37	B	47	GLY	0	0.013	0.017	11.111	-0.101	-0.101	0.000	0.000	0.000	0.000
38	B	48	VAL	0	-0.064	-0.045	12.208	-0.169	-0.169	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.025	0.009	15.366	-0.034	-0.034	0.000	0.000	0.000	0.000
40	B	50	ALA	0	0.005	0.015	18.100	0.010	0.010	0.000	0.000	0.000	0.000
41	B	51	SER	0	0.033	0.011	21.478	-0.020	-0.020	0.000	0.000	0.000	0.000
42	B	52	ARG	1	0.776	0.856	24.706	-0.124	-0.124	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.000	0.014	28.210	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	54	THR	0	0.029	0.013	31.208	0.011	0.011	0.000	0.000	0.000	0.000
45	B	55	ILE	0	-0.020	0.007	34.650	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	56	GLN	0	0.051	0.025	37.615	0.001	0.001	0.000	0.000	0.000	0.000
47	B	57	ARG	1	0.980	0.982	41.016	-0.050	-0.050	0.000	0.000	0.000	0.000
48	B	58	ASN	0	0.015	0.005	44.034	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	59	GLY	0	0.065	0.039	40.740	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	60	LEU	0	-0.021	-0.013	39.556	0.007	0.007	0.000	0.000	0.000	0.000
51	B	61	HIS	0	-0.047	-0.016	30.754	0.001	0.001	0.000	0.000	0.000	0.000
52	B	62	LEU	0	0.008	-0.008	35.649	0.003	0.003	0.000	0.000	0.000	0.000
53	B	63	PRO	0	-0.003	-0.007	34.465	0.006	0.006	0.000	0.000	0.000	0.000
54	B	64	SER	0	-0.031	-0.013	30.180	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	65	TYR	0	0.059	0.034	27.377	0.012	0.012	0.000	0.000	0.000	0.000
56	B	66	SER	0	-0.013	-0.007	23.185	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	67	ASN	0	-0.025	-0.030	18.899	0.015	0.015	0.000	0.000	0.000	0.000
58	B	68	ALA	0	0.034	0.015	19.378	0.017	0.017	0.000	0.000	0.000	0.000
59	B	69	PRO	0	-0.015	0.013	19.872	-0.023	-0.023	0.000	0.000	0.000	0.000
60	B	70	GLN	0	0.019	-0.004	21.639	0.019	0.019	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.018	-0.005	23.916	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	72	ILE	0	-0.027	-0.020	25.736	0.004	0.004	0.000	0.000	0.000	0.000
63	B	73	TYR	0	0.038	0.045	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	74	ILE	0	-0.016	-0.013	29.990	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	75	VAL	0	-0.010	-0.027	31.310	0.005	0.005	0.000	0.000	0.000	0.000
66	B	76	GLN	0	0.012	0.002	33.881	0.001	0.001	0.000	0.000	0.000	0.000
67	B	77	GLY	0	0.028	0.035	37.543	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	78	ARG	1	0.797	0.886	39.966	-0.071	-0.071	0.000	0.000	0.000	0.000
69	B	79	GLY	0	0.075	0.042	40.710	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	80	VAL	0	-0.057	-0.006	40.760	0.007	0.007	0.000	0.000	0.000	0.000
71	B	81	LEU	0	0.002	-0.006	33.335	0.000	0.000	0.000	0.000	0.000	0.000
72	B	82	GLY	0	0.038	0.014	37.913	0.002	0.002	0.000	0.000	0.000	0.000
73	B	83	ALA	0	-0.042	-0.020	34.523	0.000	0.000	0.000	0.000	0.000	0.000
74	B	84	VAL	0	-0.001	0.006	35.229	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	85	PHE	0	-0.018	-0.020	33.592	0.007	0.007	0.000	0.000	0.000	0.000
76	B	86	SER	0	0.016	-0.007	35.003	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.010	-0.002	37.034	0.003	0.003	0.000	0.000	0.000	0.000
78	B	88	CYS	0	-0.035	0.001	37.652	0.010	0.010	0.000	0.000	0.000	0.000
79	B	89	PRO	0	0.047	0.033	41.269	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	90	GLU	-1	-0.900	-0.941	43.557	0.041	0.041	0.000	0.000	0.000	0.000
81	B	91	THR	0	-0.030	-0.036	45.019	0.000	0.000	0.000	0.000	0.000	0.000
82	B	92	PHE	0	-0.066	-0.026	45.571	0.005	0.005	0.000	0.000	0.000	0.000
83	B	93	GLU	-1	-0.771	-0.906	48.396	0.032	0.032	0.000	0.000	0.000	0.000
84	B	94	GLU	-1	-0.879	-0.921	51.277	0.028	0.028	0.000	0.000	0.000	0.000
85	B	95	SER	0	-0.052	-0.012	54.795	0.000	0.000	0.000	0.000	0.000	0.000
86	B	96	GLN	0	0.015	0.001	57.486	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.044	-0.019	55.474	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.912	-0.968	49.659	0.030	0.030	0.000	0.000	0.000	0.000
89	B	169	ARG	1	0.856	0.906	49.293	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	170	HIS	0	-0.008	-0.006	44.430	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	171	GLN	0	0.055	0.004	39.618	0.008	0.008	0.000	0.000	0.000	0.000
92	B	172	LYS	1	0.896	0.971	41.087	-0.088	-0.088	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.027	0.034	40.909	0.003	0.003	0.000	0.000	0.000	0.000
94	B	174	ARG	1	0.879	0.936	37.063	-0.099	-0.099	0.000	0.000	0.000	0.000
95	B	175	ARG	1	0.978	1.003	40.096	-0.090	-0.090	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.017	-0.004	35.768	0.008	0.008	0.000	0.000	0.000	0.000
97	B	177	ARG	1	0.909	0.926	37.956	-0.140	-0.140	0.000	0.000	0.000	0.000
98	B	178	GLU	-1	-0.877	-0.924	36.738	0.139	0.139	0.000	0.000	0.000	0.000
99	B	179	GLY	0	-0.011	-0.007	34.688	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	180	ASP	-1	-0.813	-0.888	34.363	0.151	0.151	0.000	0.000	0.000	0.000
101	B	181	VAL	0	0.010	0.011	28.546	0.005	0.005	0.000	0.000	0.000	0.000
102	B	182	VAL	0	-0.035	-0.038	30.558	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	183	ALA	0	0.029	0.015	27.953	0.016	0.016	0.000	0.000	0.000	0.000
104	B	184	ILE	0	-0.024	-0.013	27.482	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	185	PRO	0	0.011	-0.003	26.018	0.014	0.014	0.000	0.000	0.000	0.000
106	B	186	ALA	0	0.049	0.034	22.916	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	187	GLY	0	-0.035	-0.023	25.035	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.038	-0.007	27.446	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	189	ALA	0	0.000	-0.013	30.087	0.004	0.004	0.000	0.000	0.000	0.000
110	B	190	TYR	0	-0.034	-0.030	28.765	0.000	0.000	0.000	0.000	0.000	0.000
111	B	191	TRP	0	0.057	0.043	34.091	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	192	SER	0	-0.011	-0.001	34.935	0.006	0.006	0.000	0.000	0.000	0.000
113	B	193	TYR	0	0.061	0.005	37.383	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	194	ASN	0	-0.096	-0.061	40.200	0.007	0.007	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.830	-0.929	41.724	0.068	0.068	0.000	0.000	0.000	0.000
116	B	196	GLY	0	-0.052	-0.021	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	197	ASP	-1	-0.904	-0.955	45.514	0.070	0.070	0.000	0.000	0.000	0.000
118	B	198	GLN	0	-0.016	-0.010	42.159	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.912	-0.957	38.804	0.071	0.071	0.000	0.000	0.000	0.000
120	B	200	LEU	0	-0.065	-0.011	36.567	0.007	0.007	0.000	0.000	0.000	0.000
121	B	201	VAL	0	0.020	0.010	32.751	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	202	ALA	0	-0.002	-0.011	31.277	0.009	0.009	0.000	0.000	0.000	0.000
123	B	203	VAL	0	0.000	0.028	26.127	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	204	ASN	0	-0.080	-0.046	25.824	0.000	0.000	0.000	0.000	0.000	0.000
125	B	205	LEU	0	0.017	0.002	20.524	0.001	0.001	0.000	0.000	0.000	0.000
126	B	206	PHE	0	0.007	-0.007	19.891	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	207	HIS	0	0.016	0.012	15.202	0.121	0.121	0.000	0.000	0.000	0.000
128	B	208	VAL	0	0.016	-0.009	13.605	-0.029	-0.029	0.000	0.000	0.000	0.000
129	B	209	SER	0	0.025	0.030	11.700	-0.044	-0.044	0.000	0.000	0.000	0.000
130	B	210	SER	0	-0.029	0.005	13.528	0.029	0.029	0.000	0.000	0.000	0.000
131	B	211	ASP	-1	-0.882	-0.949	16.010	0.431	0.431	0.000	0.000	0.000	0.000
132	B	212	HIS	0	-0.081	-0.050	17.216	-0.077	-0.077	0.000	0.000	0.000	0.000
133	B	213	ASN	0	-0.030	-0.007	15.869	-0.109	-0.109	0.000	0.000	0.000	0.000
134	B	214	GLN	0	-0.017	-0.017	16.465	-0.016	-0.016	0.000	0.000	0.000	0.000
135	B	215	LEU	0	-0.079	-0.021	17.309	-0.058	-0.058	0.000	0.000	0.000	0.000
136	B	216	ASP	-1	-0.747	-0.865	14.019	-0.309	-0.309	0.000	0.000	0.000	0.000
137	B	217	GLN	0	0.018	0.010	9.439	-0.037	-0.037	0.000	0.000	0.000	0.000
138	B	218	ASN	0	-0.058	-0.024	13.123	0.094	0.094	0.000	0.000	0.000	0.000
139	B	219	PRO	0	0.026	0.027	16.038	0.010	0.010	0.000	0.000	0.000	0.000
140	B	220	ARG	1	0.844	0.898	18.323	0.116	0.116	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.887	0.960	22.430	-0.052	-0.052	0.000	0.000	0.000	0.000
142	B	222	PHE	0	-0.032	-0.004	24.134	-0.019	-0.019	0.000	0.000	0.000	0.000
143	B	223	TYR	0	0.004	-0.027	28.718	0.016	0.016	0.000	0.000	0.000	0.000
144	B	224	LEU	0	-0.013	-0.015	32.011	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	225	ALA	0	0.004	-0.011	35.299	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	226	GLY	0	0.040	0.028	36.108	0.003	0.003	0.000	0.000	0.000	0.000
147	B	227	ASN	0	-0.003	0.014	35.187	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	228	PRO	0	-0.072	-0.033	31.578	0.002	0.002	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.896	-0.943	29.420	-0.041	-0.041	0.000	0.000	0.000	0.000
150	B	230	ASN	0	-0.059	-0.047	25.618	0.018	0.018	0.000	0.000	0.000	0.000
151	B	231	GLU	-1	-0.752	-0.845	25.361	0.055	0.055	0.000	0.000	0.000	0.000
152	B	232	PHE	0	-0.021	-0.010	20.040	0.007	0.007	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.011	-0.020	21.013	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	234	GLN	0	0.020	0.006	21.485	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	235	GLN	0	0.005	0.003	23.100	-0.036	-0.036	0.000	0.000	0.000	0.000
156	B	236	GLY	0	0.031	0.032	23.723	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	237	GLN	0	-0.040	-0.011	18.100	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	268	GLY	0	0.036	0.020	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	269	ASN	0	-0.010	-0.015	31.551	0.004	0.004	0.000	0.000	0.000	0.000
160	B	270	ASN	0	-0.041	-0.018	32.097	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	271	VAL	0	0.049	0.022	30.881	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	272	PHE	0	0.045	0.029	33.522	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	273	SER	0	-0.092	-0.064	34.973	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	274	GLY	0	0.007	0.016	34.605	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	275	PHE	0	-0.052	-0.026	34.894	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	276	ASN	0	0.020	-0.004	38.297	0.004	0.004	0.000	0.000	0.000	0.000
167	B	277	THR	0	0.012	-0.027	41.549	0.002	0.002	0.000	0.000	0.000	0.000
168	B	278	GLN	0	-0.028	-0.005	43.858	0.003	0.003	0.000	0.000	0.000	0.000
169	B	279	LEU	0	0.028	0.013	41.009	0.003	0.003	0.000	0.000	0.000	0.000
170	B	280	LEU	0	-0.033	-0.009	40.541	0.003	0.003	0.000	0.000	0.000	0.000
171	B	281	ALA	0	0.060	0.026	43.224	0.004	0.004	0.000	0.000	0.000	0.000
172	B	282	GLN	0	-0.038	-0.009	46.738	0.002	0.002	0.000	0.000	0.000	0.000
173	B	283	ALA	0	-0.056	-0.026	43.273	0.003	0.003	0.000	0.000	0.000	0.000
174	B	284	LEU	0	-0.038	-0.032	42.833	0.004	0.004	0.000	0.000	0.000	0.000
175	B	285	ASN	0	-0.068	-0.019	46.149	0.003	0.003	0.000	0.000	0.000	0.000
176	B	286	VAL	0	0.000	-0.010	47.949	0.003	0.003	0.000	0.000	0.000	0.000
177	B	287	ASN	0	0.007	0.002	49.584	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	288	GLU	-1	-0.743	-0.863	48.796	-0.043	-0.043	0.000	0.000	0.000	0.000
179	B	289	GLU	-1	-0.949	-0.968	48.338	-0.031	-0.031	0.000	0.000	0.000	0.000
180	B	290	THR	0	-0.008	-0.009	48.808	0.001	0.001	0.000	0.000	0.000	0.000
181	B	291	ALA	0	0.018	0.012	45.122	0.001	0.001	0.000	0.000	0.000	0.000
182	B	292	ARG	1	0.885	0.918	44.039	0.043	0.043	0.000	0.000	0.000	0.000
183	B	293	ASN	0	-0.042	-0.024	43.762	0.000	0.000	0.000	0.000	0.000	0.000
184	B	294	LEU	0	0.040	0.050	41.194	0.000	0.000	0.000	0.000	0.000	0.000
185	B	295	GLN	0	-0.076	-0.034	39.012	0.002	0.002	0.000	0.000	0.000	0.000
186	B	296	GLY	0	0.011	0.021	38.768	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	297	GLN	0	0.020	0.005	38.830	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	298	ASN	0	-0.079	-0.045	40.464	0.000	0.000	0.000	0.000	0.000	0.000
189	B	299	ASP	-1	-0.824	-0.892	39.510	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	300	ASN	0	-0.035	-0.027	39.653	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	301	ARG	1	0.823	0.908	39.334	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	302	ASN	0	0.074	0.032	33.919	0.002	0.002	0.000	0.000	0.000	0.000
193	B	303	GLN	0	0.015	-0.022	29.955	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	304	ILE	0	-0.036	-0.006	33.738	0.004	0.004	0.000	0.000	0.000	0.000
195	B	305	ILE	0	0.005	0.010	36.942	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	306	GLN	0	0.016	0.005	40.668	0.007	0.007	0.000	0.000	0.000	0.000
197	B	307	VAL	0	-0.016	-0.010	44.028	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	308	ARG	1	0.935	0.964	46.517	-0.014	-0.014	0.000	0.000	0.000	0.000
199	B	309	GLY	0	-0.028	-0.007	50.201	0.000	0.000	0.000	0.000	0.000	0.000
200	B	310	ASN	0	0.007	-0.006	49.782	0.002	0.002	0.000	0.000	0.000	0.000
201	B	311	LEU	0	-0.041	-0.012	44.426	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	312	ASP	-1	-0.989	-1.001	48.573	0.041	0.041	0.000	0.000	0.000	0.000
203	B	313	PHE	0	0.065	0.027	45.377	0.000	0.000	0.000	0.000	0.000	0.000
204	B	314	VAL	0	0.021	0.046	48.919	0.000	0.000	0.000	0.000	0.000	0.000
205	B	315	GLN	0	-0.072	-0.031	46.355	0.002	0.002	0.000	0.000	0.000	0.000
206	B	316	PRO	0	0.034	0.006	47.741	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	317	PRO	0	-0.042	-0.010	50.184	0.002	0.002	0.000	0.000	0.000	0.000
208	B	318	ARG	1	0.961	0.981	52.118	-0.053	-0.053	0.000	0.000	0.000	0.000
209	B	349	LEU	0	0.014	0.010	46.466	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	350	GLU	-1	-0.935	-0.993	41.742	0.061	0.061	0.000	0.000	0.000	0.000
211	B	351	GLU	-1	-0.931	-0.949	43.638	0.068	0.068	0.000	0.000	0.000	0.000
212	B	352	THR	0	-0.033	-0.037	40.785	0.006	0.006	0.000	0.000	0.000	0.000
213	B	353	PHE	0	0.021	0.005	36.623	0.006	0.006	0.000	0.000	0.000	0.000
214	B	355	SER	0	-0.045	-0.013	39.523	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	356	LEU	0	-0.036	0.007	33.072	0.007	0.007	0.000	0.000	0.000	0.000
216	B	357	ARG	1	0.835	0.898	35.578	-0.160	-0.160	0.000	0.000	0.000	0.000
217	B	358	LEU	0	0.059	0.016	32.318	0.005	0.005	0.000	0.000	0.000	0.000
218	B	359	LYS	1	0.797	0.889	32.377	-0.121	-0.121	0.000	0.000	0.000	0.000
219	B	360	GLU	-1	-0.770	-0.841	33.145	0.166	0.166	0.000	0.000	0.000	0.000
220	B	361	ASN	0	-0.107	-0.074	33.968	0.011	0.011	0.000	0.000	0.000	0.000
221	B	362	ILE	0	0.052	0.034	29.829	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	363	GLY	0	0.059	0.029	34.150	0.010	0.010	0.000	0.000	0.000	0.000
223	B	364	ASN	0	-0.080	-0.054	35.960	0.006	0.006	0.000	0.000	0.000	0.000
224	B	365	PRO	0	0.005	-0.023	38.594	0.008	0.008	0.000	0.000	0.000	0.000
225	B	366	GLU	-1	-0.857	-0.924	40.166	0.144	0.144	0.000	0.000	0.000	0.000
226	B	367	ARG	1	0.748	0.858	37.270	-0.169	-0.169	0.000	0.000	0.000	0.000
227	B	368	ALA	0	-0.028	0.011	36.246	0.011	0.011	0.000	0.000	0.000	0.000
228	B	369	ASP	-1	-0.816	-0.911	33.799	0.234	0.234	0.000	0.000	0.000	0.000
229	B	370	ILE	0	-0.020	-0.011	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	371	PHE	0	-0.008	-0.025	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	372	SER	0	0.009	0.015	38.539	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	373	PRO	0	0.037	0.004	40.371	0.004	0.004	0.000	0.000	0.000	0.000
233	B	374	ARG	1	0.911	0.955	42.324	-0.140	-0.140	0.000	0.000	0.000	0.000
234	B	375	ALA	0	-0.008	0.005	37.066	0.001	0.001	0.000	0.000	0.000	0.000
235	B	376	GLY	0	0.068	0.032	36.048	0.005	0.005	0.000	0.000	0.000	0.000
236	B	377	ARG	1	0.831	0.938	36.009	-0.193	-0.193	0.000	0.000	0.000	0.000
237	B	378	ILE	0	0.034	0.010	29.957	0.002	0.002	0.000	0.000	0.000	0.000
238	B	379	SER	0	0.032	0.044	32.226	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	380	THR	0	-0.049	-0.036	27.975	0.027	0.027	0.000	0.000	0.000	0.000
240	B	381	LEU	0	-0.021	0.000	28.321	-0.023	-0.023	0.000	0.000	0.000	0.000
241	B	382	ASN	0	0.076	0.005	26.910	0.010	0.010	0.000	0.000	0.000	0.000
242	B	383	SER	0	0.017	-0.003	27.124	-0.025	-0.025	0.000	0.000	0.000	0.000
243	B	384	HIS	0	-0.074	-0.020	29.388	-0.036	-0.036	0.000	0.000	0.000	0.000
244	B	385	ASN	0	-0.041	-0.014	31.561	0.001	0.001	0.000	0.000	0.000	0.000
245	B	386	LEU	0	-0.002	-0.016	30.130	-0.020	-0.020	0.000	0.000	0.000	0.000
246	B	387	PRO	0	0.025	-0.009	30.488	0.014	0.014	0.000	0.000	0.000	0.000
247	B	388	ILE	0	-0.011	-0.008	28.245	0.006	0.006	0.000	0.000	0.000	0.000
248	B	389	LEU	0	-0.008	0.019	25.965	0.004	0.004	0.000	0.000	0.000	0.000
249	B	390	ARG	1	0.988	1.000	25.168	-0.193	-0.193	0.000	0.000	0.000	0.000
250	B	391	PHE	0	-0.061	-0.018	25.149	0.022	0.022	0.000	0.000	0.000	0.000
251	B	392	LEU	0	0.022	-0.020	22.964	-0.022	-0.022	0.000	0.000	0.000	0.000
252	B	393	ARG	1	0.868	0.964	19.912	-0.374	-0.374	0.000	0.000	0.000	0.000
253	B	394	LEU	0	0.022	0.019	19.446	0.053	0.053	0.000	0.000	0.000	0.000
254	B	395	SER	0	-0.039	-0.010	22.291	-0.044	-0.044	0.000	0.000	0.000	0.000
255	B	396	ALA	0	-0.024	-0.021	23.263	0.024	0.024	0.000	0.000	0.000	0.000
256	B	397	GLU	-1	-0.790	-0.847	25.506	0.399	0.399	0.000	0.000	0.000	0.000
257	B	398	ARG	1	0.807	0.904	27.572	-0.211	-0.211	0.000	0.000	0.000	0.000
258	B	399	GLY	0	0.034	0.029	30.250	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	400	PHE	0	-0.021	-0.031	31.784	-0.009	-0.009	0.000	0.000	0.000	0.000
260	B	401	PHE	0	-0.040	-0.003	30.880	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	402	TYR	0	-0.079	-0.040	34.970	-0.009	-0.009	0.000	0.000	0.000	0.000
262	B	403	ARG	1	0.943	0.950	37.341	-0.137	-0.137	0.000	0.000	0.000	0.000
263	B	404	ASN	0	-0.035	-0.003	35.791	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	405	GLY	0	0.057	0.047	35.614	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	406	ILE	0	-0.004	-0.031	31.006	0.008	0.008	0.000	0.000	0.000	0.000
266	B	407	TYR	0	0.019	-0.024	26.831	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	408	SER	0	-0.091	-0.066	28.348	0.029	0.029	0.000	0.000	0.000	0.000
268	B	409	PRO	0	0.042	0.038	26.025	0.017	0.017	0.000	0.000	0.000	0.000
269	B	410	HIS	0	-0.041	-0.021	22.986	0.005	0.005	0.000	0.000	0.000	0.000
270	B	411	TRP	0	0.052	0.038	18.756	-0.033	-0.033	0.000	0.000	0.000	0.000
271	B	412	ASN	0	-0.007	-0.003	17.986	-0.106	-0.106	0.000	0.000	0.000	0.000
272	B	413	VAL	0	-0.008	-0.006	18.215	0.087	0.087	0.000	0.000	0.000	0.000
273	B	414	ASN	0	0.007	0.002	17.126	0.078	0.078	0.000	0.000	0.000	0.000
274	B	415	ALA	0	0.004	0.006	15.994	0.002	0.002	0.000	0.000	0.000	0.000
275	B	416	HIS	0	0.077	0.053	10.285	-0.186	-0.186	0.000	0.000	0.000	0.000
276	B	417	SER	0	0.010	-0.009	15.632	-0.135	-0.135	0.000	0.000	0.000	0.000
277	B	418	VAL	0	-0.007	0.013	16.956	0.013	0.013	0.000	0.000	0.000	0.000
278	B	419	VAL	0	-0.019	-0.020	19.395	-0.049	-0.049	0.000	0.000	0.000	0.000
279	B	420	TYR	0	0.055	0.031	22.867	-0.015	-0.015	0.000	0.000	0.000	0.000
280	B	421	VAL	0	-0.001	0.003	25.603	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	422	ILE	0	0.000	0.004	28.335	-0.020	-0.020	0.000	0.000	0.000	0.000
282	B	423	ARG	1	0.865	0.901	31.522	-0.180	-0.180	0.000	0.000	0.000	0.000
283	B	424	GLY	0	-0.044	-0.006	33.300	0.010	0.010	0.000	0.000	0.000	0.000
284	B	425	ASN	0	-0.045	-0.041	31.514	0.002	0.002	0.000	0.000	0.000	0.000
285	B	426	ALA	0	0.074	0.009	28.778	0.001	0.001	0.000	0.000	0.000	0.000
286	B	427	ARG	1	0.826	0.921	26.449	-0.289	-0.289	0.000	0.000	0.000	0.000
287	B	428	VAL	0	-0.030	-0.028	22.305	0.006	0.006	0.000	0.000	0.000	0.000
288	B	429	GLN	0	-0.059	-0.049	22.329	-0.016	-0.016	0.000	0.000	0.000	0.000
289	B	430	VAL	0	-0.019	-0.013	16.768	0.009	0.009	0.000	0.000	0.000	0.000
290	B	431	VAL	0	-0.025	-0.011	17.582	-0.009	-0.009	0.000	0.000	0.000	0.000
291	B	432	ASN	0	0.051	0.023	12.464	-0.013	-0.013	0.000	0.000	0.000	0.000
292	B	433	GLU	-1	-0.886	-0.959	9.592	2.064	2.064	0.000	0.000	0.000	0.000
293	B	434	ASN	0	-0.060	-0.026	11.814	-0.176	-0.176	0.000	0.000	0.000	0.000
294	B	435	GLY	0	-0.033	-0.004	15.804	-0.093	-0.093	0.000	0.000	0.000	0.000
295	B	436	ASP	-1	-0.886	-0.936	15.805	0.592	0.592	0.000	0.000	0.000	0.000
296	B	437	ALA	0	-0.032	-0.039	16.980	0.082	0.082	0.000	0.000	0.000	0.000
297	B	438	ILE	0	-0.028	-0.003	11.792	-0.059	-0.059	0.000	0.000	0.000	0.000
298	B	439	LEU	0	-0.014	-0.004	15.866	-0.054	-0.054	0.000	0.000	0.000	0.000
299	B	440	ASP	-1	-0.783	-0.860	18.717	0.352	0.352	0.000	0.000	0.000	0.000
300	B	441	GLN	0	0.060	0.044	22.109	-0.024	-0.024	0.000	0.000	0.000	0.000
301	B	442	GLU	-1	-0.875	-0.930	24.602	0.213	0.213	0.000	0.000	0.000	0.000
302	B	443	VAL	0	-0.039	0.001	23.701	-0.015	-0.015	0.000	0.000	0.000	0.000
303	B	444	GLN	0	-0.055	-0.051	26.563	-0.022	-0.022	0.000	0.000	0.000	0.000
304	B	445	GLN	0	-0.007	-0.026	28.428	0.012	0.012	0.000	0.000	0.000	0.000
305	B	446	GLY	0	-0.027	0.004	29.357	-0.011	-0.011	0.000	0.000	0.000	0.000
306	B	447	GLN	0	0.078	0.031	24.568	0.024	0.024	0.000	0.000	0.000	0.000
307	B	448	LEU	0	-0.045	-0.013	19.572	0.011	0.011	0.000	0.000	0.000	0.000
308	B	449	PHE	0	0.005	-0.020	19.545	-0.005	-0.005	0.000	0.000	0.000	0.000
309	B	450	ILE	0	0.007	0.007	14.633	0.004	0.004	0.000	0.000	0.000	0.000
310	B	451	VAL	0	-0.006	0.008	16.645	0.020	0.020	0.000	0.000	0.000	0.000
311	B	452	PRO	0	0.037	0.014	11.906	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	453	GLN	0	0.027	0.004	11.866	-0.273	-0.273	0.000	0.000	0.000	0.000
313	B	454	ASN	0	-0.063	-0.041	13.428	0.044	0.044	0.000	0.000	0.000	0.000
314	B	455	HIS	0	-0.027	0.013	11.120	-0.063	-0.063	0.000	0.000	0.000	0.000
315	B	456	GLY	0	-0.017	0.000	16.244	-0.087	-0.087	0.000	0.000	0.000	0.000
316	B	457	VAL	0	-0.004	-0.015	19.756	0.007	0.007	0.000	0.000	0.000	0.000
317	B	458	ILE	0	-0.016	0.001	22.073	-0.037	-0.037	0.000	0.000	0.000	0.000
318	B	459	GLN	0	0.044	0.000	25.287	-0.012	-0.012	0.000	0.000	0.000	0.000
319	B	460	GLN	0	-0.027	0.000	27.792	-0.016	-0.016	0.000	0.000	0.000	0.000
320	B	461	ALA	0	-0.020	0.010	31.310	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	462	GLY	0	0.079	0.049	33.303	-0.007	-0.007	0.000	0.000	0.000	0.000
322	B	463	ASN	0	-0.006	-0.018	35.164	0.002	0.002	0.000	0.000	0.000	0.000
323	B	464	GLN	0	0.014	-0.006	37.429	-0.006	-0.006	0.000	0.000	0.000	0.000
324	B	465	GLY	0	-0.022	-0.001	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
325	B	466	PHE	0	0.007	-0.005	26.889	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	467	GLU	-1	-0.787	-0.840	32.705	0.180	0.180	0.000	0.000	0.000	0.000
327	B	468	TYR	0	-0.051	-0.041	26.744	-0.009	-0.009	0.000	0.000	0.000	0.000
328	B	469	PHE	0	0.038	0.001	25.099	-0.009	-0.009	0.000	0.000	0.000	0.000
329	B	470	ALA	0	0.004	-0.009	23.203	0.015	0.015	0.000	0.000	0.000	0.000
330	B	471	PHE	0	0.005	-0.001	18.286	-0.031	-0.031	0.000	0.000	0.000	0.000
331	B	472	LYS	1	0.887	0.928	19.355	-0.466	-0.466	0.000	0.000	0.000	0.000
332	B	473	THR	0	0.019	0.011	14.867	-0.028	-0.028	0.000	0.000	0.000	0.000
333	B	474	GLU	-1	-0.802	-0.901	16.649	0.678	0.678	0.000	0.000	0.000	0.000
334	B	475	GLU	-1	-0.816	-0.897	19.161	0.279	0.279	0.000	0.000	0.000	0.000
335	B	476	ASN	0	-0.030	-0.012	22.677	-0.018	-0.018	0.000	0.000	0.000	0.000
336	B	477	ALA	0	-0.033	-0.003	21.123	0.018	0.018	0.000	0.000	0.000	0.000
337	B	478	PHE	0	-0.028	-0.016	22.218	-0.050	-0.050	0.000	0.000	0.000	0.000
338	B	479	ILE	0	-0.009	-0.010	22.142	0.060	0.060	0.000	0.000	0.000	0.000
339	B	480	ASN	0	0.003	0.013	23.329	-0.074	-0.074	0.000	0.000	0.000	0.000
340	B	481	THR	0	0.019	0.015	24.288	0.016	0.016	0.000	0.000	0.000	0.000
341	B	482	LEU	0	0.034	-0.003	23.588	-0.015	-0.015	0.000	0.000	0.000	0.000
342	B	483	ALA	0	0.037	0.002	27.666	-0.014	-0.014	0.000	0.000	0.000	0.000
343	B	484	GLY	0	0.029	0.019	30.928	-0.004	-0.004	0.000	0.000	0.000	0.000
344	B	485	ARG	1	0.876	0.929	33.820	-0.206	-0.206	0.000	0.000	0.000	0.000
345	B	486	THR	0	0.001	-0.013	31.974	-0.014	-0.014	0.000	0.000	0.000	0.000
346	B	487	SER	0	-0.091	-0.026	30.001	0.021	0.021	0.000	0.000	0.000	0.000
347	B	488	PHE	0	0.118	0.025	26.349	-0.014	-0.014	0.000	0.000	0.000	0.000
348	B	489	LEU	0	0.020	0.017	28.793	-0.017	-0.017	0.000	0.000	0.000	0.000
349	B	490	ARG	1	0.899	0.957	31.136	-0.243	-0.243	0.000	0.000	0.000	0.000
350	B	491	ALA	0	-0.013	-0.008	30.753	-0.016	-0.016	0.000	0.000	0.000	0.000
351	B	492	LEU	0	-0.020	0.016	28.640	-0.007	-0.007	0.000	0.000	0.000	0.000
352	B	493	PRO	0	0.029	0.000	32.758	-0.014	-0.014	0.000	0.000	0.000	0.000
353	B	494	ASP	-1	-0.821	-0.926	35.509	0.200	0.200	0.000	0.000	0.000	0.000
354	B	495	GLU	-1	-0.816	-0.898	36.616	0.174	0.174	0.000	0.000	0.000	0.000
355	B	496	VAL	0	0.001	0.012	31.634	0.000	0.000	0.000	0.000	0.000	0.000
356	B	497	LEU	0	-0.002	0.004	31.717	0.012	0.012	0.000	0.000	0.000	0.000
357	B	498	ALA	0	-0.023	-0.014	33.424	0.005	0.005	0.000	0.000	0.000	0.000
358	B	499	ASN	0	-0.059	-0.052	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	500	ALA	0	-0.009	0.021	29.456	0.001	0.001	0.000	0.000	0.000	0.000
360	B	501	TYR	0	-0.019	-0.019	27.851	0.021	0.021	0.000	0.000	0.000	0.000
361	B	502	GLN	0	-0.039	-0.003	32.275	-0.009	-0.009	0.000	0.000	0.000	0.000
362	B	503	ILE	0	-0.028	0.000	34.934	-0.007	-0.007	0.000	0.000	0.000	0.000
363	B	504	SER	0	-0.004	-0.023	37.740	-0.007	-0.007	0.000	0.000	0.000	0.000
364	B	505	ARG	1	0.866	0.917	39.941	-0.158	-0.158	0.000	0.000	0.000	0.000
365	B	506	GLU	-1	-0.884	-0.931	41.488	0.150	0.150	0.000	0.000	0.000	0.000
366	B	507	GLN	0	0.117	0.052	38.404	0.002	0.002	0.000	0.000	0.000	0.000
367	B	508	ALA	0	0.033	0.031	36.739	0.008	0.008	0.000	0.000	0.000	0.000
368	B	509	ARG	1	0.889	0.925	37.426	-0.149	-0.149	0.000	0.000	0.000	0.000
369	B	510	GLN	0	-0.014	-0.008	39.462	0.001	0.001	0.000	0.000	0.000	0.000
370	B	511	LEU	0	-0.012	-0.010	32.952	0.003	0.003	0.000	0.000	0.000	0.000
371	B	512	LYS	1	0.784	0.908	35.197	-0.218	-0.218	0.000	0.000	0.000	0.000
372	B	513	TYR	0	-0.065	-0.049	36.592	0.008	0.008	0.000	0.000	0.000	0.000
373	B	514	ASN	0	0.033	0.035	38.520	-0.014	-0.014	0.000	0.000	0.000	0.000
374	B	515	ARG	1	0.837	0.888	35.626	-0.217	-0.217	0.000	0.000	0.000	0.000
375	B	516	GLN	0	0.000	0.010	38.126	-0.010	-0.010	0.000	0.000	0.000	0.000
376	B	517	GLU	-1	-0.804	-0.894	35.927	0.243	0.243	0.000	0.000	0.000	0.000
377	B	518	THR	0	-0.004	-0.002	31.309	-0.002	-0.002	0.000	0.000	0.000	0.000
378	B	519	ILE	0	-0.015	0.001	29.172	-0.004	-0.004	0.000	0.000	0.000	0.000
379	B	520	ALA	0	0.003	0.008	31.944	-0.016	-0.016	0.000	0.000	0.000	0.000
380	B	521	LEU	0	-0.056	-0.017	32.377	-0.014	-0.014	0.000	0.000	0.000	0.000
381	B	522	SER	0	0.010	0.009	35.735	0.001	0.001	0.000	0.000	0.000	0.000
382	B	523	SER	0	0.016	0.030	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000

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