FMO DATABASE

FMODB ID: QYGGY

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	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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6389128.542036
FMO2-HF: Nuclear repulsion	6238516.135423
FMO2-HF: Total energy	-150612.406612
FMO2-MP2: Total energy	-151059.478687

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.
-3.933	-0.641	0.026	-1.499	-1.818	0.006

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 : 0.070 / 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	B	12	CYS	0	-0.053	-0.017	3.903	-3.749	-1.120	0.025	-1.386	-1.268	0.006
4	B	13	GLN	0	-0.054	-0.002	3.660	-0.503	0.078	0.002	-0.110	-0.473	0.000
5	B	14	LEU	0	-0.028	-0.002	5.308	-0.194	-0.112	-0.001	-0.003	-0.077	0.000
6	B	15	ASN	0	0.014	-0.018	7.905	0.108	0.108	0.000	0.000	0.000	0.000
7	B	16	GLN	0	-0.021	-0.005	10.751	0.042	0.042	0.000	0.000	0.000	0.000
8	B	17	LEU	0	-0.003	0.010	13.030	0.003	0.003	0.000	0.000	0.000	0.000
9	B	18	GLN	0	0.004	-0.012	15.533	-0.017	-0.017	0.000	0.000	0.000	0.000
10	B	19	ALA	0	-0.040	-0.011	18.934	0.032	0.032	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.768	0.875	16.686	-0.183	-0.183	0.000	0.000	0.000	0.000
12	B	21	GLU	-1	-0.742	-0.873	22.891	0.106	0.106	0.000	0.000	0.000	0.000
13	B	22	PRO	0	-0.039	-0.025	23.555	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	23	ASP	-1	-0.832	-0.908	20.199	0.053	0.053	0.000	0.000	0.000	0.000
15	B	24	ASN	0	-0.060	-0.025	21.373	-0.036	-0.036	0.000	0.000	0.000	0.000
16	B	25	ARG	1	0.826	0.878	25.438	-0.036	-0.036	0.000	0.000	0.000	0.000
17	B	26	ILE	0	0.009	0.036	28.430	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	27	GLN	0	0.006	-0.017	31.033	0.008	0.008	0.000	0.000	0.000	0.000
19	B	28	ALA	0	0.001	-0.001	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.821	-0.902	37.018	0.034	0.034	0.000	0.000	0.000	0.000
21	B	30	ALA	0	-0.030	-0.005	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	31	GLY	0	0.024	-0.007	36.866	0.006	0.006	0.000	0.000	0.000	0.000
23	B	32	GLN	0	-0.012	0.017	33.271	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	33	ILE	0	-0.015	-0.001	27.730	0.010	0.010	0.000	0.000	0.000	0.000
25	B	34	GLU	-1	-0.759	-0.829	27.424	0.068	0.068	0.000	0.000	0.000	0.000
26	B	35	THR	0	-0.011	-0.022	22.773	0.016	0.016	0.000	0.000	0.000	0.000
27	B	36	TRP	0	-0.020	-0.001	19.560	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	37	ASN	0	-0.019	-0.014	16.790	0.037	0.037	0.000	0.000	0.000	0.000
29	B	38	PHE	0	0.029	0.000	14.554	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	39	ASN	0	-0.005	0.002	12.402	0.096	0.096	0.000	0.000	0.000	0.000
31	B	40	GLN	0	-0.018	0.008	11.359	-0.049	-0.049	0.000	0.000	0.000	0.000
32	B	41	GLY	0	0.036	0.005	8.765	0.111	0.111	0.000	0.000	0.000	0.000
33	B	42	ASP	-1	-0.787	-0.895	9.502	0.553	0.553	0.000	0.000	0.000	0.000
34	B	43	PHE	0	0.024	0.008	12.003	0.165	0.165	0.000	0.000	0.000	0.000
35	B	44	GLN	0	-0.044	-0.034	8.136	0.304	0.304	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.008	-0.010	8.396	0.267	0.267	0.000	0.000	0.000	0.000
37	B	47	GLY	0	0.038	0.030	10.729	0.005	0.005	0.000	0.000	0.000	0.000
38	B	48	VAL	0	-0.079	-0.047	11.614	-0.197	-0.197	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.024	0.017	14.952	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	50	ALA	0	0.006	0.000	17.642	0.000	0.000	0.000	0.000	0.000	0.000
41	B	51	SER	0	0.028	0.011	21.145	-0.020	-0.020	0.000	0.000	0.000	0.000
42	B	52	ARG	1	0.736	0.835	24.731	-0.083	-0.083	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.002	0.015	28.150	-0.014	-0.014	0.000	0.000	0.000	0.000
44	B	54	THR	0	0.017	0.002	31.037	0.002	0.002	0.000	0.000	0.000	0.000
45	B	55	ILE	0	-0.003	0.012	34.633	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	56	GLN	0	-0.004	-0.011	37.522	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	57	ARG	1	0.927	0.957	40.969	-0.042	-0.042	0.000	0.000	0.000	0.000
48	B	58	ASN	0	-0.004	0.004	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	59	GLY	0	0.067	0.044	41.014	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	60	LEU	0	-0.034	-0.035	39.693	0.005	0.005	0.000	0.000	0.000	0.000
51	B	61	HIS	0	-0.045	-0.013	30.630	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	62	LEU	0	0.027	0.001	35.650	0.004	0.004	0.000	0.000	0.000	0.000
53	B	63	PRO	0	-0.012	-0.002	34.319	0.008	0.008	0.000	0.000	0.000	0.000
54	B	64	SER	0	0.012	0.003	29.876	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	65	TYR	0	0.046	0.036	27.114	0.004	0.004	0.000	0.000	0.000	0.000
56	B	66	SER	0	-0.025	-0.025	22.931	0.005	0.005	0.000	0.000	0.000	0.000
57	B	67	ASN	0	0.011	-0.012	18.537	-0.025	-0.025	0.000	0.000	0.000	0.000
58	B	68	ALA	0	0.036	0.029	18.849	0.033	0.033	0.000	0.000	0.000	0.000
59	B	69	PRO	0	-0.016	0.008	19.368	-0.045	-0.045	0.000	0.000	0.000	0.000
60	B	70	GLN	0	0.006	0.002	21.030	0.018	0.018	0.000	0.000	0.000	0.000
61	B	71	LEU	0	-0.038	-0.012	23.404	-0.022	-0.022	0.000	0.000	0.000	0.000
62	B	72	ILE	0	0.007	0.001	25.351	0.002	0.002	0.000	0.000	0.000	0.000
63	B	73	TYR	0	0.013	0.031	27.989	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	74	ILE	0	-0.025	-0.008	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	75	VAL	0	-0.004	-0.018	30.850	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	76	GLN	0	-0.011	-0.007	33.418	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	77	GLY	0	0.036	0.032	37.139	0.000	0.000	0.000	0.000	0.000	0.000
68	B	78	ARG	1	0.722	0.827	39.850	-0.064	-0.064	0.000	0.000	0.000	0.000
69	B	79	GLY	0	0.055	0.040	40.343	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	80	VAL	0	-0.032	-0.009	40.536	0.003	0.003	0.000	0.000	0.000	0.000
71	B	81	LEU	0	0.001	0.003	32.843	0.000	0.000	0.000	0.000	0.000	0.000
72	B	82	GLY	0	0.039	0.013	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	83	ALA	0	-0.028	-0.022	33.921	0.001	0.001	0.000	0.000	0.000	0.000
74	B	84	VAL	0	-0.034	-0.005	34.741	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	85	PHE	0	-0.024	-0.023	33.149	0.010	0.010	0.000	0.000	0.000	0.000
76	B	86	SER	0	0.020	0.002	34.829	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.020	0.006	36.881	0.004	0.004	0.000	0.000	0.000	0.000
78	B	88	CYS	0	-0.014	0.003	37.119	0.008	0.008	0.000	0.000	0.000	0.000
79	B	89	PRO	0	0.046	0.022	40.859	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	90	GLU	-1	-0.905	-0.947	43.190	0.077	0.077	0.000	0.000	0.000	0.000
81	B	91	THR	0	-0.063	-0.037	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	92	PHE	0	-0.058	-0.021	44.955	0.002	0.002	0.000	0.000	0.000	0.000
83	B	93	GLU	-1	-0.802	-0.898	48.055	0.055	0.055	0.000	0.000	0.000	0.000
84	B	94	GLU	-1	-0.842	-0.909	51.112	0.043	0.043	0.000	0.000	0.000	0.000
85	B	95	SER	0	-0.059	-0.023	54.669	0.000	0.000	0.000	0.000	0.000	0.000
86	B	96	GLN	0	0.000	0.004	57.284	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.030	-0.013	54.887	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.895	-0.970	49.016	0.056	0.056	0.000	0.000	0.000	0.000
89	B	169	ARG	1	0.832	0.882	48.833	-0.051	-0.051	0.000	0.000	0.000	0.000
90	B	170	HIS	0	-0.020	-0.009	43.816	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	171	GLN	0	0.064	0.022	39.245	0.008	0.008	0.000	0.000	0.000	0.000
92	B	172	LYS	1	0.821	0.912	40.664	-0.106	-0.106	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.036	0.036	40.307	0.008	0.008	0.000	0.000	0.000	0.000
94	B	174	ARG	1	0.847	0.923	36.801	-0.121	-0.121	0.000	0.000	0.000	0.000
95	B	175	ARG	1	0.966	0.998	39.469	-0.080	-0.080	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.043	-0.019	35.813	0.007	0.007	0.000	0.000	0.000	0.000
97	B	177	ARG	1	0.873	0.928	37.738	-0.116	-0.116	0.000	0.000	0.000	0.000
98	B	178	GLU	-1	-0.827	-0.908	36.589	0.100	0.100	0.000	0.000	0.000	0.000
99	B	179	GLY	0	-0.010	-0.014	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	180	ASP	-1	-0.776	-0.861	34.306	0.133	0.133	0.000	0.000	0.000	0.000
101	B	181	VAL	0	0.013	0.008	27.891	0.004	0.004	0.000	0.000	0.000	0.000
102	B	182	VAL	0	-0.025	-0.018	30.743	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	183	ALA	0	0.027	0.005	27.630	0.017	0.017	0.000	0.000	0.000	0.000
104	B	184	ILE	0	-0.021	-0.008	27.002	-0.017	-0.017	0.000	0.000	0.000	0.000
105	B	185	PRO	0	0.021	-0.001	25.231	0.023	0.023	0.000	0.000	0.000	0.000
106	B	186	ALA	0	0.057	0.041	22.410	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	187	GLY	0	-0.028	-0.018	24.529	-0.012	-0.012	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.043	-0.021	27.407	-0.019	-0.019	0.000	0.000	0.000	0.000
109	B	189	ALA	0	0.009	0.007	29.559	0.005	0.005	0.000	0.000	0.000	0.000
110	B	190	TYR	0	-0.027	-0.039	27.820	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	191	TRP	0	0.043	0.042	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	192	SER	0	-0.022	-0.022	34.942	0.005	0.005	0.000	0.000	0.000	0.000
113	B	193	TYR	0	0.031	0.000	37.268	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	194	ASN	0	-0.033	-0.020	39.958	0.004	0.004	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.827	-0.920	41.510	0.068	0.068	0.000	0.000	0.000	0.000
116	B	196	GLY	0	-0.019	-0.007	43.588	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	197	ASP	-1	-0.876	-0.937	44.779	0.058	0.058	0.000	0.000	0.000	0.000
118	B	198	GLN	0	-0.009	-0.007	41.750	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.861	-0.927	39.026	0.057	0.057	0.000	0.000	0.000	0.000
120	B	200	LEU	0	-0.067	-0.010	36.324	0.003	0.003	0.000	0.000	0.000	0.000
121	B	201	VAL	0	0.014	0.007	32.671	0.000	0.000	0.000	0.000	0.000	0.000
122	B	202	ALA	0	-0.005	-0.015	31.106	0.005	0.005	0.000	0.000	0.000	0.000
123	B	203	VAL	0	-0.007	0.012	25.955	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	204	ASN	0	-0.067	-0.027	25.556	0.007	0.007	0.000	0.000	0.000	0.000
125	B	205	LEU	0	0.016	0.004	20.197	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	206	PHE	0	0.015	-0.006	19.478	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	207	HIS	0	0.027	0.009	15.065	0.135	0.135	0.000	0.000	0.000	0.000
128	B	208	VAL	0	0.008	-0.004	13.195	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	209	SER	0	0.025	0.025	11.277	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	210	SER	0	-0.048	-0.008	13.071	0.009	0.009	0.000	0.000	0.000	0.000
131	B	211	ASP	-1	-0.849	-0.937	16.345	0.614	0.614	0.000	0.000	0.000	0.000
132	B	212	HIS	0	-0.099	-0.057	17.508	-0.075	-0.075	0.000	0.000	0.000	0.000
133	B	213	ASN	0	-0.057	-0.039	15.468	-0.145	-0.145	0.000	0.000	0.000	0.000
134	B	214	GLN	0	-0.054	-0.028	16.694	0.010	0.010	0.000	0.000	0.000	0.000
135	B	215	LEU	0	-0.063	-0.014	17.842	-0.053	-0.053	0.000	0.000	0.000	0.000
136	B	216	ASP	-1	-0.759	-0.870	14.056	0.102	0.102	0.000	0.000	0.000	0.000
137	B	217	GLN	0	0.037	0.028	8.818	-0.160	-0.160	0.000	0.000	0.000	0.000
138	B	218	ASN	0	-0.045	-0.023	13.132	0.020	0.020	0.000	0.000	0.000	0.000
139	B	219	PRO	0	0.004	0.019	16.358	0.005	0.005	0.000	0.000	0.000	0.000
140	B	220	ARG	1	0.833	0.893	18.342	-0.169	-0.169	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.877	0.952	22.346	-0.118	-0.118	0.000	0.000	0.000	0.000
142	B	222	PHE	0	-0.017	0.006	23.890	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	223	TYR	0	0.014	-0.031	28.579	0.006	0.006	0.000	0.000	0.000	0.000
144	B	224	LEU	0	-0.008	-0.015	32.130	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	225	ALA	0	0.014	0.000	35.390	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	226	GLY	0	0.033	0.018	36.509	0.003	0.003	0.000	0.000	0.000	0.000
147	B	227	ASN	0	-0.011	-0.001	35.716	0.002	0.002	0.000	0.000	0.000	0.000
148	B	228	PRO	0	-0.045	-0.004	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.840	-0.929	29.649	0.014	0.014	0.000	0.000	0.000	0.000
150	B	230	ASN	0	-0.066	-0.048	25.664	0.010	0.010	0.000	0.000	0.000	0.000
151	B	231	GLU	-1	-0.756	-0.846	25.489	0.110	0.110	0.000	0.000	0.000	0.000
152	B	232	PHE	0	0.002	0.009	20.378	0.008	0.008	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.014	0.015	21.098	0.000	0.000	0.000	0.000	0.000	0.000
154	B	234	GLN	0	0.048	0.002	22.107	-0.025	-0.025	0.000	0.000	0.000	0.000
155	B	235	GLN	0	-0.026	-0.022	23.170	-0.020	-0.020	0.000	0.000	0.000	0.000
156	B	236	GLY	0	0.055	0.046	23.840	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	237	GLN	0	-0.087	-0.034	17.868	-0.016	-0.016	0.000	0.000	0.000	0.000
158	B	268	GLY	0	0.061	0.033	30.900	0.000	0.000	0.000	0.000	0.000	0.000
159	B	269	ASN	0	-0.032	-0.030	31.876	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	270	ASN	0	-0.075	-0.037	32.483	0.007	0.007	0.000	0.000	0.000	0.000
161	B	271	VAL	0	0.028	0.003	30.883	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	272	PHE	0	0.000	0.004	33.531	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	273	SER	0	-0.058	-0.034	35.109	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	274	GLY	0	0.010	0.020	34.434	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	275	PHE	0	-0.036	-0.008	35.282	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	276	ASN	0	0.014	0.002	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	277	THR	0	0.018	-0.014	41.508	0.002	0.002	0.000	0.000	0.000	0.000
168	B	278	GLN	0	-0.014	-0.009	43.970	0.002	0.002	0.000	0.000	0.000	0.000
169	B	279	LEU	0	0.006	0.003	41.138	0.002	0.002	0.000	0.000	0.000	0.000
170	B	280	LEU	0	-0.016	-0.005	40.448	0.003	0.003	0.000	0.000	0.000	0.000
171	B	281	ALA	0	0.018	0.003	43.317	0.003	0.003	0.000	0.000	0.000	0.000
172	B	282	GLN	0	-0.016	-0.005	46.931	0.001	0.001	0.000	0.000	0.000	0.000
173	B	283	ALA	0	-0.050	-0.026	43.340	0.001	0.001	0.000	0.000	0.000	0.000
174	B	284	LEU	0	-0.044	-0.025	42.785	0.003	0.003	0.000	0.000	0.000	0.000
175	B	285	ASN	0	-0.071	-0.023	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	286	VAL	0	0.000	0.012	48.063	0.000	0.000	0.000	0.000	0.000	0.000
177	B	287	ASN	0	0.019	0.014	50.414	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	288	GLU	-1	-0.735	-0.870	48.503	0.008	0.008	0.000	0.000	0.000	0.000
179	B	289	GLU	-1	-0.948	-0.968	48.134	0.012	0.012	0.000	0.000	0.000	0.000
180	B	290	THR	0	0.011	-0.015	48.556	0.001	0.001	0.000	0.000	0.000	0.000
181	B	291	ALA	0	0.038	0.021	44.912	0.003	0.003	0.000	0.000	0.000	0.000
182	B	292	ARG	1	0.866	0.905	43.906	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	293	ASN	0	-0.041	-0.018	43.847	0.000	0.000	0.000	0.000	0.000	0.000
184	B	294	LEU	0	0.004	0.014	41.476	0.002	0.002	0.000	0.000	0.000	0.000
185	B	295	GLN	0	-0.046	-0.021	39.579	0.000	0.000	0.000	0.000	0.000	0.000
186	B	296	GLY	0	0.021	0.022	39.136	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	297	GLN	0	0.013	0.004	38.901	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	298	ASN	0	-0.057	-0.023	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	299	ASP	-1	-0.844	-0.905	39.684	0.033	0.033	0.000	0.000	0.000	0.000
190	B	300	ASN	0	-0.029	-0.038	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	301	ARG	1	0.809	0.900	39.514	-0.036	-0.036	0.000	0.000	0.000	0.000
192	B	302	ASN	0	0.030	0.027	34.376	0.001	0.001	0.000	0.000	0.000	0.000
193	B	303	GLN	0	-0.005	-0.033	30.046	-0.009	-0.009	0.000	0.000	0.000	0.000
194	B	304	ILE	0	-0.052	-0.017	33.548	0.007	0.007	0.000	0.000	0.000	0.000
195	B	305	ILE	0	0.007	0.018	37.176	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	306	GLN	0	0.013	-0.011	40.861	0.004	0.004	0.000	0.000	0.000	0.000
197	B	307	VAL	0	0.001	0.006	44.201	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	308	ARG	1	0.931	0.971	46.684	-0.029	-0.029	0.000	0.000	0.000	0.000
199	B	309	GLY	0	-0.021	-0.016	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	310	ASN	0	-0.020	-0.024	49.262	0.000	0.000	0.000	0.000	0.000	0.000
201	B	311	LEU	0	-0.013	0.002	43.823	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	312	ASP	-1	-0.946	-0.981	47.963	0.049	0.049	0.000	0.000	0.000	0.000
203	B	313	PHE	0	0.011	0.003	44.929	0.002	0.002	0.000	0.000	0.000	0.000
204	B	314	VAL	0	0.021	0.038	49.231	0.000	0.000	0.000	0.000	0.000	0.000
205	B	315	GLN	0	-0.044	-0.023	45.832	0.003	0.003	0.000	0.000	0.000	0.000
206	B	316	PRO	0	0.020	0.002	46.885	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	317	PRO	0	-0.041	-0.013	49.323	0.000	0.000	0.000	0.000	0.000	0.000
208	B	318	ARG	1	0.942	0.974	51.659	-0.051	-0.051	0.000	0.000	0.000	0.000
209	B	349	LEU	0	0.019	0.022	46.219	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	350	GLU	-1	-0.932	-0.998	41.587	0.090	0.090	0.000	0.000	0.000	0.000
211	B	351	GLU	-1	-0.923	-0.969	42.318	0.086	0.086	0.000	0.000	0.000	0.000
212	B	352	THR	0	-0.037	-0.016	40.289	0.004	0.004	0.000	0.000	0.000	0.000
213	B	353	PHE	0	0.002	-0.008	36.517	0.006	0.006	0.000	0.000	0.000	0.000
214	B	355	SER	0	0.051	0.023	39.039	0.001	0.001	0.000	0.000	0.000	0.000
215	B	356	LEU	0	-0.026	0.023	33.145	0.001	0.001	0.000	0.000	0.000	0.000
216	B	357	ARG	1	0.857	0.901	35.469	-0.147	-0.147	0.000	0.000	0.000	0.000
217	B	358	LEU	0	0.050	0.017	32.205	0.008	0.008	0.000	0.000	0.000	0.000
218	B	359	LYS	1	0.790	0.875	32.313	-0.115	-0.115	0.000	0.000	0.000	0.000
219	B	360	GLU	-1	-0.750	-0.828	32.562	0.144	0.144	0.000	0.000	0.000	0.000
220	B	361	ASN	0	-0.097	-0.064	33.703	0.001	0.001	0.000	0.000	0.000	0.000
221	B	362	ILE	0	0.059	0.033	29.807	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	363	GLY	0	0.052	0.038	34.408	0.001	0.001	0.000	0.000	0.000	0.000
223	B	364	ASN	0	-0.083	-0.054	35.846	0.001	0.001	0.000	0.000	0.000	0.000
224	B	365	PRO	0	-0.009	-0.030	38.742	0.005	0.005	0.000	0.000	0.000	0.000
225	B	366	GLU	-1	-0.853	-0.914	40.144	0.100	0.100	0.000	0.000	0.000	0.000
226	B	367	ARG	1	0.786	0.877	36.897	-0.135	-0.135	0.000	0.000	0.000	0.000
227	B	368	ALA	0	-0.010	0.025	35.825	0.010	0.010	0.000	0.000	0.000	0.000
228	B	369	ASP	-1	-0.813	-0.893	33.278	0.173	0.173	0.000	0.000	0.000	0.000
229	B	370	ILE	0	-0.002	0.003	31.566	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	371	PHE	0	0.005	-0.017	35.665	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	372	SER	0	0.017	0.016	38.127	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	373	PRO	0	0.021	-0.003	39.602	0.000	0.000	0.000	0.000	0.000	0.000
233	B	374	ARG	1	0.880	0.936	41.169	-0.070	-0.070	0.000	0.000	0.000	0.000
234	B	375	ALA	0	0.010	0.013	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	376	GLY	0	0.060	0.022	35.322	0.001	0.001	0.000	0.000	0.000	0.000
236	B	377	ARG	1	0.833	0.931	35.448	-0.125	-0.125	0.000	0.000	0.000	0.000
237	B	378	ILE	0	0.007	0.004	29.487	0.001	0.001	0.000	0.000	0.000	0.000
238	B	379	SER	0	-0.003	-0.013	32.076	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	380	THR	0	-0.034	-0.024	28.021	0.015	0.015	0.000	0.000	0.000	0.000
240	B	381	LEU	0	-0.038	-0.015	27.876	-0.015	-0.015	0.000	0.000	0.000	0.000
241	B	382	ASN	0	0.085	0.028	26.563	0.014	0.014	0.000	0.000	0.000	0.000
242	B	383	SER	0	-0.011	-0.032	26.951	-0.019	-0.019	0.000	0.000	0.000	0.000
243	B	384	HIS	0	-0.050	-0.015	29.123	-0.028	-0.028	0.000	0.000	0.000	0.000
244	B	385	ASN	0	-0.029	0.001	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	386	LEU	0	-0.005	-0.009	29.837	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	387	PRO	0	0.024	0.000	30.210	0.016	0.016	0.000	0.000	0.000	0.000
247	B	388	ILE	0	-0.007	0.000	27.955	0.009	0.009	0.000	0.000	0.000	0.000
248	B	389	LEU	0	0.002	0.007	25.592	0.012	0.012	0.000	0.000	0.000	0.000
249	B	390	ARG	1	0.957	0.982	24.943	-0.203	-0.203	0.000	0.000	0.000	0.000
250	B	391	PHE	0	-0.043	-0.014	25.337	0.019	0.019	0.000	0.000	0.000	0.000
251	B	392	LEU	0	0.012	0.007	22.940	0.007	0.007	0.000	0.000	0.000	0.000
252	B	393	ARG	1	0.860	0.922	19.215	-0.397	-0.397	0.000	0.000	0.000	0.000
253	B	394	LEU	0	-0.022	0.005	19.178	0.062	0.062	0.000	0.000	0.000	0.000
254	B	395	SER	0	-0.012	-0.017	21.514	-0.050	-0.050	0.000	0.000	0.000	0.000
255	B	396	ALA	0	-0.013	-0.012	22.790	0.022	0.022	0.000	0.000	0.000	0.000
256	B	397	GLU	-1	-0.784	-0.839	25.187	0.243	0.243	0.000	0.000	0.000	0.000
257	B	398	ARG	1	0.787	0.876	27.379	-0.139	-0.139	0.000	0.000	0.000	0.000
258	B	399	GLY	0	0.045	0.033	30.130	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	400	PHE	0	-0.044	-0.034	31.519	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	401	PHE	0	0.006	0.020	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	402	TYR	0	-0.076	-0.033	34.408	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	403	ARG	1	0.957	0.957	36.526	-0.068	-0.068	0.000	0.000	0.000	0.000
263	B	404	ASN	0	-0.033	0.001	35.225	0.000	0.000	0.000	0.000	0.000	0.000
264	B	405	GLY	0	0.031	0.032	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	406	ILE	0	-0.014	-0.021	30.106	0.001	0.001	0.000	0.000	0.000	0.000
266	B	407	TYR	0	-0.016	-0.040	26.478	0.000	0.000	0.000	0.000	0.000	0.000
267	B	408	SER	0	-0.065	-0.038	27.716	0.005	0.005	0.000	0.000	0.000	0.000
268	B	409	PRO	0	0.038	0.035	25.034	0.013	0.013	0.000	0.000	0.000	0.000
269	B	410	HIS	0	-0.055	-0.041	22.008	0.015	0.015	0.000	0.000	0.000	0.000
270	B	411	TRP	0	0.067	0.050	17.950	-0.035	-0.035	0.000	0.000	0.000	0.000
271	B	412	ASN	0	0.020	0.002	17.424	-0.045	-0.045	0.000	0.000	0.000	0.000
272	B	413	VAL	0	-0.027	-0.008	17.236	0.051	0.051	0.000	0.000	0.000	0.000
273	B	414	ASN	0	0.002	-0.003	16.992	0.034	0.034	0.000	0.000	0.000	0.000
274	B	415	ALA	0	0.009	0.007	15.936	0.055	0.055	0.000	0.000	0.000	0.000
275	B	416	HIS	0	0.069	0.045	9.935	-0.340	-0.340	0.000	0.000	0.000	0.000
276	B	417	SER	0	-0.017	-0.028	15.259	-0.075	-0.075	0.000	0.000	0.000	0.000
277	B	418	VAL	0	0.016	0.026	16.529	-0.032	-0.032	0.000	0.000	0.000	0.000
278	B	419	VAL	0	-0.030	-0.023	18.923	-0.020	-0.020	0.000	0.000	0.000	0.000
279	B	420	TYR	0	0.060	0.032	22.460	-0.015	-0.015	0.000	0.000	0.000	0.000
280	B	421	VAL	0	-0.003	0.000	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	422	ILE	0	-0.012	-0.008	28.179	-0.010	-0.010	0.000	0.000	0.000	0.000
282	B	423	ARG	1	0.855	0.897	31.447	-0.097	-0.097	0.000	0.000	0.000	0.000
283	B	424	GLY	0	-0.039	0.003	32.749	0.006	0.006	0.000	0.000	0.000	0.000
284	B	425	ASN	0	-0.018	-0.030	31.451	0.001	0.001	0.000	0.000	0.000	0.000
285	B	426	ALA	0	0.049	0.017	28.404	0.003	0.003	0.000	0.000	0.000	0.000
286	B	427	ARG	1	0.825	0.919	25.734	-0.055	-0.055	0.000	0.000	0.000	0.000
287	B	428	VAL	0	-0.010	-0.013	21.714	0.011	0.011	0.000	0.000	0.000	0.000
288	B	429	GLN	0	-0.067	-0.048	21.564	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	430	VAL	0	-0.013	-0.019	15.719	0.027	0.027	0.000	0.000	0.000	0.000
290	B	431	VAL	0	-0.030	-0.010	16.314	-0.033	-0.033	0.000	0.000	0.000	0.000
291	B	432	ASN	0	0.063	0.036	10.901	0.079	0.079	0.000	0.000	0.000	0.000
292	B	433	GLU	-1	-0.852	-0.937	8.206	0.056	0.056	0.000	0.000	0.000	0.000
293	B	434	ASN	0	-0.071	-0.034	10.334	0.023	0.023	0.000	0.000	0.000	0.000
294	B	435	GLY	0	-0.035	-0.011	14.287	-0.015	-0.015	0.000	0.000	0.000	0.000
295	B	436	ASP	-1	-0.903	-0.949	14.288	-0.061	-0.061	0.000	0.000	0.000	0.000
296	B	437	ALA	0	-0.020	-0.019	15.610	0.024	0.024	0.000	0.000	0.000	0.000
297	B	438	ILE	0	-0.014	-0.003	11.242	-0.010	-0.010	0.000	0.000	0.000	0.000
298	B	439	LEU	0	-0.023	-0.005	15.315	-0.013	-0.013	0.000	0.000	0.000	0.000
299	B	440	ASP	-1	-0.764	-0.855	18.385	0.069	0.069	0.000	0.000	0.000	0.000
300	B	441	GLN	0	0.028	0.014	22.056	-0.019	-0.019	0.000	0.000	0.000	0.000
301	B	442	GLU	-1	-0.852	-0.911	24.725	0.069	0.069	0.000	0.000	0.000	0.000
302	B	443	VAL	0	-0.024	0.013	23.576	-0.006	-0.006	0.000	0.000	0.000	0.000
303	B	444	GLN	0	-0.063	-0.063	26.681	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	445	GLN	0	-0.035	-0.033	28.594	0.008	0.008	0.000	0.000	0.000	0.000
305	B	446	GLY	0	-0.007	0.011	29.306	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	447	GLN	0	0.061	0.028	24.597	0.015	0.015	0.000	0.000	0.000	0.000
307	B	448	LEU	0	-0.037	-0.009	19.199	0.015	0.015	0.000	0.000	0.000	0.000
308	B	449	PHE	0	0.020	-0.012	19.108	-0.025	-0.025	0.000	0.000	0.000	0.000
309	B	450	ILE	0	0.018	0.011	14.274	0.041	0.041	0.000	0.000	0.000	0.000
310	B	451	VAL	0	-0.028	-0.006	16.369	-0.052	-0.052	0.000	0.000	0.000	0.000
311	B	452	PRO	0	0.043	0.012	11.159	0.057	0.057	0.000	0.000	0.000	0.000
312	B	453	GLN	0	0.020	0.003	11.955	-0.197	-0.197	0.000	0.000	0.000	0.000
313	B	454	ASN	0	-0.094	-0.065	12.502	-0.061	-0.061	0.000	0.000	0.000	0.000
314	B	455	HIS	0	0.006	0.028	9.827	-0.142	-0.142	0.000	0.000	0.000	0.000
315	B	456	GLY	0	-0.012	0.005	14.894	0.005	0.005	0.000	0.000	0.000	0.000
316	B	457	VAL	0	-0.008	-0.013	18.281	-0.016	-0.016	0.000	0.000	0.000	0.000
317	B	458	ILE	0	-0.009	-0.003	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	459	GLN	0	0.027	0.006	23.755	-0.014	-0.014	0.000	0.000	0.000	0.000
319	B	460	GLN	0	-0.024	-0.004	26.733	0.001	0.001	0.000	0.000	0.000	0.000
320	B	461	ALA	0	-0.007	0.014	30.386	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	462	GLY	0	0.082	0.033	32.565	-0.007	-0.007	0.000	0.000	0.000	0.000
322	B	463	ASN	0	-0.014	-0.031	34.904	0.005	0.005	0.000	0.000	0.000	0.000
323	B	464	GLN	0	-0.014	-0.013	37.026	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	465	GLY	0	-0.034	0.001	36.076	0.002	0.002	0.000	0.000	0.000	0.000
325	B	466	PHE	0	0.003	-0.005	26.715	-0.005	-0.005	0.000	0.000	0.000	0.000
326	B	467	GLU	-1	-0.788	-0.863	32.377	0.112	0.112	0.000	0.000	0.000	0.000
327	B	468	TYR	0	-0.027	-0.032	26.573	-0.012	-0.012	0.000	0.000	0.000	0.000
328	B	469	PHE	0	0.038	0.012	24.672	-0.003	-0.003	0.000	0.000	0.000	0.000
329	B	470	ALA	0	0.009	-0.002	23.054	0.001	0.001	0.000	0.000	0.000	0.000
330	B	471	PHE	0	-0.020	-0.007	18.092	-0.016	-0.016	0.000	0.000	0.000	0.000
331	B	472	LYS	1	0.909	0.940	18.949	-0.302	-0.302	0.000	0.000	0.000	0.000
332	B	473	THR	0	0.024	0.023	14.561	-0.039	-0.039	0.000	0.000	0.000	0.000
333	B	474	GLU	-1	-0.771	-0.887	16.555	0.607	0.607	0.000	0.000	0.000	0.000
334	B	475	GLU	-1	-0.843	-0.875	19.102	0.274	0.274	0.000	0.000	0.000	0.000
335	B	476	ASN	0	-0.022	-0.034	22.705	-0.057	-0.057	0.000	0.000	0.000	0.000
336	B	477	ALA	0	-0.013	0.016	20.775	0.006	0.006	0.000	0.000	0.000	0.000
337	B	478	PHE	0	-0.023	-0.010	21.868	-0.046	-0.046	0.000	0.000	0.000	0.000
338	B	479	ILE	0	-0.001	-0.005	21.548	0.036	0.036	0.000	0.000	0.000	0.000
339	B	480	ASN	0	-0.021	0.002	22.552	-0.039	-0.039	0.000	0.000	0.000	0.000
340	B	481	THR	0	0.022	0.003	23.431	0.003	0.003	0.000	0.000	0.000	0.000
341	B	482	LEU	0	0.012	-0.007	22.857	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	483	ALA	0	0.038	0.010	26.959	-0.013	-0.013	0.000	0.000	0.000	0.000
343	B	484	GLY	0	0.047	0.028	30.225	0.001	0.001	0.000	0.000	0.000	0.000
344	B	485	ARG	1	0.830	0.922	33.034	-0.108	-0.108	0.000	0.000	0.000	0.000
345	B	486	THR	0	0.007	-0.007	31.452	-0.004	-0.004	0.000	0.000	0.000	0.000
346	B	487	SER	0	-0.022	-0.008	29.179	0.010	0.010	0.000	0.000	0.000	0.000
347	B	488	PHE	0	0.082	0.017	25.097	-0.007	-0.007	0.000	0.000	0.000	0.000
348	B	489	LEU	0	0.008	0.000	27.795	-0.006	-0.006	0.000	0.000	0.000	0.000
349	B	490	ARG	1	0.882	0.940	30.269	-0.122	-0.122	0.000	0.000	0.000	0.000
350	B	491	ALA	0	-0.012	0.008	30.317	-0.006	-0.006	0.000	0.000	0.000	0.000
351	B	492	LEU	0	0.006	0.031	27.849	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	493	PRO	0	0.029	0.011	32.031	-0.008	-0.008	0.000	0.000	0.000	0.000
353	B	494	ASP	-1	-0.811	-0.920	34.544	0.089	0.089	0.000	0.000	0.000	0.000
354	B	495	GLU	-1	-0.807	-0.897	35.986	0.072	0.072	0.000	0.000	0.000	0.000
355	B	496	VAL	0	0.008	0.019	30.456	-0.003	-0.003	0.000	0.000	0.000	0.000
356	B	497	LEU	0	-0.012	0.006	30.675	0.001	0.001	0.000	0.000	0.000	0.000
357	B	498	ALA	0	-0.017	-0.011	32.506	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	499	ASN	0	-0.045	-0.042	33.225	-0.008	-0.008	0.000	0.000	0.000	0.000
359	B	500	ALA	0	-0.024	0.001	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	501	TYR	0	-0.021	-0.023	26.546	0.004	0.004	0.000	0.000	0.000	0.000
361	B	502	GLN	0	-0.017	0.007	30.855	-0.009	-0.009	0.000	0.000	0.000	0.000
362	B	503	ILE	0	-0.041	0.002	33.420	-0.005	-0.005	0.000	0.000	0.000	0.000
363	B	504	SER	0	0.014	-0.013	36.295	0.000	0.000	0.000	0.000	0.000	0.000
364	B	505	ARG	1	0.811	0.875	38.830	-0.070	-0.070	0.000	0.000	0.000	0.000
365	B	506	GLU	-1	-0.861	-0.919	40.765	0.061	0.061	0.000	0.000	0.000	0.000
366	B	507	GLN	0	0.107	0.050	36.904	0.002	0.002	0.000	0.000	0.000	0.000
367	B	508	ALA	0	0.016	0.017	35.532	0.004	0.004	0.000	0.000	0.000	0.000
368	B	509	ARG	1	0.869	0.921	36.217	-0.062	-0.062	0.000	0.000	0.000	0.000
369	B	510	GLN	0	-0.005	-0.013	38.341	0.002	0.002	0.000	0.000	0.000	0.000
370	B	511	LEU	0	-0.002	-0.005	31.786	0.002	0.002	0.000	0.000	0.000	0.000
371	B	512	LYS	1	0.784	0.923	33.964	-0.102	-0.102	0.000	0.000	0.000	0.000
372	B	513	TYR	0	-0.010	-0.028	35.595	0.007	0.007	0.000	0.000	0.000	0.000
373	B	514	ASN	0	-0.013	0.011	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	515	ARG	1	0.840	0.897	34.616	-0.095	-0.095	0.000	0.000	0.000	0.000
375	B	516	GLN	0	-0.001	0.016	37.014	-0.002	-0.002	0.000	0.000	0.000	0.000
376	B	517	GLU	-1	-0.782	-0.874	35.117	0.135	0.135	0.000	0.000	0.000	0.000
377	B	518	THR	0	-0.031	-0.032	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
378	B	519	ILE	0	0.025	0.007	28.633	0.002	0.002	0.000	0.000	0.000	0.000
379	B	520	ALA	0	-0.010	0.004	31.236	-0.009	-0.009	0.000	0.000	0.000	0.000
380	B	521	LEU	0	-0.011	0.004	31.402	-0.008	-0.008	0.000	0.000	0.000	0.000
381	B	522	SER	0	0.006	0.003	34.732	0.000	0.000	0.000	0.000	0.000	0.000
382	B	523	SER	0	0.020	0.021	36.839	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)