FMO DATABASE

FMODB ID: 6NVVZ

Calculation Name: 3EHK-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: C

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	-6388237.921713
FMO2-HF: Nuclear repulsion	6237625.529543
FMO2-HF: Total energy	-150612.39217
FMO2-MP2: Total energy	-151059.485548

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(C:10:ASN)

Summations of interaction energy for fragment #1(C: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.
-3.954	-0.634	0.027	-1.51	-1.839	0.006

Interaction energy analysis for fragmet #1(C: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	C	12	CYS	0	-0.054	-0.018	3.903	-3.752	-1.114	0.026	-1.389	-1.276	0.006
4	C	13	GLN	0	-0.052	-0.002	3.593	-0.541	0.060	0.002	-0.118	-0.486	0.000
5	C	14	LEU	0	-0.033	-0.004	5.307	-0.176	-0.095	-0.001	-0.003	-0.077	0.000
6	C	15	ASN	0	0.015	-0.017	7.945	0.092	0.092	0.000	0.000	0.000	0.000
7	C	16	GLN	0	-0.024	-0.006	10.824	0.040	0.040	0.000	0.000	0.000	0.000
8	C	17	LEU	0	-0.006	0.009	13.115	0.009	0.009	0.000	0.000	0.000	0.000
9	C	18	GLN	0	-0.011	-0.015	15.590	-0.020	-0.020	0.000	0.000	0.000	0.000
10	C	19	ALA	0	-0.049	-0.015	19.004	0.033	0.033	0.000	0.000	0.000	0.000
11	C	20	ARG	1	0.760	0.853	16.372	-0.205	-0.205	0.000	0.000	0.000	0.000
12	C	21	GLU	-1	-0.744	-0.873	22.899	0.118	0.118	0.000	0.000	0.000	0.000
13	C	22	PRO	0	-0.037	-0.024	23.408	0.000	0.000	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.839	-0.912	20.168	0.072	0.072	0.000	0.000	0.000	0.000
15	C	24	ASN	0	-0.056	-0.025	21.385	-0.036	-0.036	0.000	0.000	0.000	0.000
16	C	25	ARG	1	0.824	0.879	25.449	-0.049	-0.049	0.000	0.000	0.000	0.000
17	C	26	ILE	0	0.013	0.037	28.587	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	27	GLN	0	0.010	-0.015	31.167	0.008	0.008	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.005	0.003	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	29	GLU	-1	-0.820	-0.901	37.209	0.041	0.041	0.000	0.000	0.000	0.000
21	C	30	ALA	0	-0.023	0.002	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	31	GLY	0	0.025	-0.003	36.960	0.006	0.006	0.000	0.000	0.000	0.000
23	C	32	GLN	0	-0.008	0.017	33.281	-0.008	-0.008	0.000	0.000	0.000	0.000
24	C	33	ILE	0	-0.019	-0.003	27.758	0.010	0.010	0.000	0.000	0.000	0.000
25	C	34	GLU	-1	-0.765	-0.831	27.393	0.079	0.079	0.000	0.000	0.000	0.000
26	C	35	THR	0	-0.008	-0.021	22.724	0.016	0.016	0.000	0.000	0.000	0.000
27	C	36	TRP	0	-0.015	0.001	19.496	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	37	ASN	0	-0.019	-0.011	16.794	0.044	0.044	0.000	0.000	0.000	0.000
29	C	38	PHE	0	0.030	0.001	14.559	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	39	ASN	0	-0.008	-0.001	12.415	0.107	0.107	0.000	0.000	0.000	0.000
31	C	40	GLN	0	-0.012	0.013	11.366	-0.048	-0.048	0.000	0.000	0.000	0.000
32	C	41	GLY	0	0.037	0.006	8.745	0.120	0.120	0.000	0.000	0.000	0.000
33	C	42	ASP	-1	-0.756	-0.876	9.472	0.596	0.596	0.000	0.000	0.000	0.000
34	C	43	PHE	0	0.006	-0.001	11.954	0.170	0.170	0.000	0.000	0.000	0.000
35	C	44	GLN	0	-0.042	-0.035	8.163	0.324	0.324	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.007	-0.010	8.350	0.271	0.271	0.000	0.000	0.000	0.000
37	C	47	GLY	0	0.039	0.031	10.671	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	48	VAL	0	-0.077	-0.047	11.537	-0.207	-0.207	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.026	0.017	14.859	-0.016	-0.016	0.000	0.000	0.000	0.000
40	C	50	ALA	0	0.000	-0.001	17.643	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	51	SER	0	0.030	0.012	21.162	-0.019	-0.019	0.000	0.000	0.000	0.000
42	C	52	ARG	1	0.738	0.834	24.735	-0.095	-0.095	0.000	0.000	0.000	0.000
43	C	53	ILE	0	-0.008	0.009	28.138	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	54	THR	0	0.022	0.004	31.096	0.001	0.001	0.000	0.000	0.000	0.000
45	C	55	ILE	0	-0.004	0.011	34.728	-0.006	-0.006	0.000	0.000	0.000	0.000
46	C	56	GLN	0	-0.004	-0.011	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	ARG	1	0.916	0.946	41.033	-0.048	-0.048	0.000	0.000	0.000	0.000
48	C	58	ASN	0	0.000	0.005	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	59	GLY	0	0.065	0.042	41.076	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.039	-0.038	39.668	0.005	0.005	0.000	0.000	0.000	0.000
51	C	61	HIS	0	-0.051	-0.014	30.559	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	62	LEU	0	0.030	0.002	35.566	0.005	0.005	0.000	0.000	0.000	0.000
53	C	63	PRO	0	-0.018	-0.005	34.218	0.008	0.008	0.000	0.000	0.000	0.000
54	C	64	SER	0	0.023	0.009	29.735	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	65	TYR	0	0.039	0.032	26.933	0.003	0.003	0.000	0.000	0.000	0.000
56	C	66	SER	0	-0.020	-0.018	22.757	0.006	0.006	0.000	0.000	0.000	0.000
57	C	67	ASN	0	0.012	-0.014	18.448	-0.030	-0.030	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.030	0.027	18.636	0.033	0.033	0.000	0.000	0.000	0.000
59	C	69	PRO	0	-0.027	0.003	19.288	-0.047	-0.047	0.000	0.000	0.000	0.000
60	C	70	GLN	0	-0.007	-0.020	20.999	0.027	0.027	0.000	0.000	0.000	0.000
61	C	71	LEU	0	-0.032	-0.012	23.386	-0.023	-0.023	0.000	0.000	0.000	0.000
62	C	72	ILE	0	-0.001	-0.003	25.325	0.002	0.002	0.000	0.000	0.000	0.000
63	C	73	TYR	0	0.016	0.033	27.957	-0.012	-0.012	0.000	0.000	0.000	0.000
64	C	74	ILE	0	-0.026	-0.010	29.678	-0.005	-0.005	0.000	0.000	0.000	0.000
65	C	75	VAL	0	-0.014	-0.024	30.900	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	76	GLN	0	-0.012	-0.006	33.544	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	77	GLY	0	0.052	0.043	37.253	0.001	0.001	0.000	0.000	0.000	0.000
68	C	78	ARG	1	0.867	0.903	39.812	-0.072	-0.072	0.000	0.000	0.000	0.000
69	C	79	GLY	0	0.058	0.027	39.769	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	80	VAL	0	-0.057	-0.025	40.357	0.001	0.001	0.000	0.000	0.000	0.000
71	C	81	LEU	0	0.011	0.006	32.924	0.001	0.001	0.000	0.000	0.000	0.000
72	C	82	GLY	0	0.039	0.017	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	83	ALA	0	-0.026	-0.020	33.925	0.002	0.002	0.000	0.000	0.000	0.000
74	C	84	VAL	0	-0.034	-0.005	34.608	-0.007	-0.007	0.000	0.000	0.000	0.000
75	C	85	PHE	0	-0.016	-0.021	32.912	0.011	0.011	0.000	0.000	0.000	0.000
76	C	86	SER	0	0.017	0.003	34.822	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.027	0.009	36.822	0.004	0.004	0.000	0.000	0.000	0.000
78	C	88	CYS	0	0.001	0.006	37.130	0.008	0.008	0.000	0.000	0.000	0.000
79	C	89	PRO	0	0.075	0.033	40.851	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	90	GLU	-1	-0.891	-0.934	42.850	0.085	0.085	0.000	0.000	0.000	0.000
81	C	91	THR	0	-0.066	-0.048	43.943	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	92	PHE	0	-0.055	-0.017	45.303	0.001	0.001	0.000	0.000	0.000	0.000
83	C	93	GLU	-1	-0.800	-0.892	47.977	0.059	0.059	0.000	0.000	0.000	0.000
84	C	94	GLU	-1	-0.845	-0.912	51.138	0.047	0.047	0.000	0.000	0.000	0.000
85	C	95	SER	0	-0.025	-0.006	54.499	0.000	0.000	0.000	0.000	0.000	0.000
86	C	96	GLN	0	-0.041	-0.022	57.313	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	167	LEU	0	-0.018	-0.006	54.920	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	168	ASP	-1	-0.881	-0.964	48.918	0.062	0.062	0.000	0.000	0.000	0.000
89	C	169	ARG	1	0.816	0.872	48.782	-0.057	-0.057	0.000	0.000	0.000	0.000
90	C	170	HIS	0	-0.032	-0.011	43.709	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	171	GLN	0	0.034	0.010	39.055	0.008	0.008	0.000	0.000	0.000	0.000
92	C	172	LYS	1	0.869	0.940	40.732	-0.111	-0.111	0.000	0.000	0.000	0.000
93	C	173	THR	0	0.025	0.032	40.302	0.009	0.009	0.000	0.000	0.000	0.000
94	C	174	ARG	1	0.846	0.916	36.658	-0.129	-0.129	0.000	0.000	0.000	0.000
95	C	175	ARG	1	0.751	0.846	39.265	-0.078	-0.078	0.000	0.000	0.000	0.000
96	C	176	ILE	0	-0.035	-0.004	35.722	0.007	0.007	0.000	0.000	0.000	0.000
97	C	177	ARG	1	0.877	0.935	37.602	-0.120	-0.120	0.000	0.000	0.000	0.000
98	C	178	GLU	-1	-0.809	-0.899	36.637	0.106	0.106	0.000	0.000	0.000	0.000
99	C	179	GLY	0	-0.010	-0.012	34.712	-0.004	-0.004	0.000	0.000	0.000	0.000
100	C	180	ASP	-1	-0.779	-0.864	34.280	0.139	0.139	0.000	0.000	0.000	0.000
101	C	181	VAL	0	0.010	0.004	27.854	0.004	0.004	0.000	0.000	0.000	0.000
102	C	182	VAL	0	-0.024	-0.018	30.618	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	183	ALA	0	0.030	0.008	27.508	0.018	0.018	0.000	0.000	0.000	0.000
104	C	184	ILE	0	-0.026	-0.010	27.001	-0.018	-0.018	0.000	0.000	0.000	0.000
105	C	185	PRO	0	0.019	0.002	25.103	0.023	0.023	0.000	0.000	0.000	0.000
106	C	186	ALA	0	0.064	0.049	22.327	-0.014	-0.014	0.000	0.000	0.000	0.000
107	C	187	GLY	0	-0.030	-0.017	24.438	-0.013	-0.013	0.000	0.000	0.000	0.000
108	C	188	VAL	0	-0.048	-0.026	27.353	-0.020	-0.020	0.000	0.000	0.000	0.000
109	C	189	ALA	0	0.005	0.007	29.462	0.006	0.006	0.000	0.000	0.000	0.000
110	C	190	TYR	0	-0.032	-0.034	28.431	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	191	TRP	0	0.055	0.046	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	192	SER	0	-0.032	-0.026	34.834	0.005	0.005	0.000	0.000	0.000	0.000
113	C	193	TYR	0	0.036	-0.001	37.137	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	194	ASN	0	-0.054	-0.038	39.962	0.004	0.004	0.000	0.000	0.000	0.000
115	C	195	ASP	-1	-0.776	-0.872	41.476	0.069	0.069	0.000	0.000	0.000	0.000
116	C	196	GLY	0	-0.017	0.014	43.574	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	197	ASP	-1	-0.900	-0.953	44.927	0.062	0.062	0.000	0.000	0.000	0.000
118	C	198	GLN	0	-0.013	-0.001	41.649	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	199	GLU	-1	-0.857	-0.926	39.015	0.064	0.064	0.000	0.000	0.000	0.000
120	C	200	LEU	0	-0.059	-0.004	36.387	0.003	0.003	0.000	0.000	0.000	0.000
121	C	201	VAL	0	0.011	0.007	32.676	0.001	0.001	0.000	0.000	0.000	0.000
122	C	202	ALA	0	-0.007	-0.014	31.094	0.004	0.004	0.000	0.000	0.000	0.000
123	C	203	VAL	0	-0.001	0.011	25.901	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	204	ASN	0	-0.049	-0.017	25.367	0.006	0.006	0.000	0.000	0.000	0.000
125	C	205	LEU	0	0.017	0.006	20.164	0.000	0.000	0.000	0.000	0.000	0.000
126	C	206	PHE	0	0.022	-0.003	19.402	-0.005	-0.005	0.000	0.000	0.000	0.000
127	C	207	HIS	0	0.029	0.009	14.964	0.143	0.143	0.000	0.000	0.000	0.000
128	C	208	VAL	0	0.012	-0.004	13.145	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	209	SER	0	0.024	0.026	11.186	0.001	0.001	0.000	0.000	0.000	0.000
130	C	210	SER	0	-0.049	-0.010	12.991	0.004	0.004	0.000	0.000	0.000	0.000
131	C	211	ASP	-1	-0.850	-0.938	16.262	0.639	0.639	0.000	0.000	0.000	0.000
132	C	212	HIS	0	-0.102	-0.060	17.427	-0.076	-0.076	0.000	0.000	0.000	0.000
133	C	213	ASN	0	-0.052	-0.036	15.384	-0.150	-0.150	0.000	0.000	0.000	0.000
134	C	214	GLN	0	-0.053	-0.027	16.660	0.011	0.011	0.000	0.000	0.000	0.000
135	C	215	LEU	0	-0.064	-0.014	17.845	-0.055	-0.055	0.000	0.000	0.000	0.000
136	C	216	ASP	-1	-0.759	-0.870	14.077	0.148	0.148	0.000	0.000	0.000	0.000
137	C	217	GLN	0	0.034	0.028	8.758	-0.183	-0.183	0.000	0.000	0.000	0.000
138	C	218	ASN	0	-0.049	-0.025	13.056	0.018	0.018	0.000	0.000	0.000	0.000
139	C	219	PRO	0	0.000	0.018	16.290	0.001	0.001	0.000	0.000	0.000	0.000
140	C	220	ARG	1	0.838	0.896	18.405	-0.206	-0.206	0.000	0.000	0.000	0.000
141	C	221	LYS	1	0.878	0.950	22.274	-0.140	-0.140	0.000	0.000	0.000	0.000
142	C	222	PHE	0	-0.019	0.005	23.869	-0.019	-0.019	0.000	0.000	0.000	0.000
143	C	223	TYR	0	0.015	-0.031	28.539	0.005	0.005	0.000	0.000	0.000	0.000
144	C	224	LEU	0	-0.012	-0.016	32.075	-0.006	-0.006	0.000	0.000	0.000	0.000
145	C	225	ALA	0	0.014	0.000	35.334	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	226	GLY	0	0.037	0.021	36.528	0.003	0.003	0.000	0.000	0.000	0.000
147	C	227	ASN	0	-0.011	-0.003	35.764	0.003	0.003	0.000	0.000	0.000	0.000
148	C	228	PRO	0	-0.046	-0.004	31.645	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	229	GLU	-1	-0.827	-0.919	29.757	0.029	0.029	0.000	0.000	0.000	0.000
150	C	230	ASN	0	-0.069	-0.049	25.727	0.010	0.010	0.000	0.000	0.000	0.000
151	C	231	GLU	-1	-0.757	-0.846	25.500	0.128	0.128	0.000	0.000	0.000	0.000
152	C	232	PHE	0	-0.001	0.007	20.453	0.009	0.009	0.000	0.000	0.000	0.000
153	C	233	ASN	0	0.021	0.016	21.155	0.003	0.003	0.000	0.000	0.000	0.000
154	C	234	GLN	0	0.051	0.004	22.146	-0.028	-0.028	0.000	0.000	0.000	0.000
155	C	235	GLN	0	-0.038	-0.028	23.177	-0.019	-0.019	0.000	0.000	0.000	0.000
156	C	236	GLY	0	0.029	0.029	23.739	-0.013	-0.013	0.000	0.000	0.000	0.000
157	C	237	GLN	0	-0.048	-0.008	18.463	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	268	GLY	0	0.063	0.035	30.987	0.000	0.000	0.000	0.000	0.000	0.000
159	C	269	ASN	0	-0.033	-0.033	31.819	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	270	ASN	0	-0.079	-0.039	32.516	0.008	0.008	0.000	0.000	0.000	0.000
161	C	271	VAL	0	0.029	0.004	30.877	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	272	PHE	0	-0.001	0.004	33.529	-0.005	-0.005	0.000	0.000	0.000	0.000
163	C	273	SER	0	-0.058	-0.034	35.096	-0.007	-0.007	0.000	0.000	0.000	0.000
164	C	274	GLY	0	0.013	0.021	34.496	-0.006	-0.006	0.000	0.000	0.000	0.000
165	C	275	PHE	0	-0.038	-0.010	35.376	-0.004	-0.004	0.000	0.000	0.000	0.000
166	C	276	ASN	0	0.015	0.003	38.348	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	277	THR	0	0.026	-0.009	41.605	0.001	0.001	0.000	0.000	0.000	0.000
168	C	278	GLN	0	-0.023	-0.015	44.064	0.002	0.002	0.000	0.000	0.000	0.000
169	C	279	LEU	0	0.006	0.004	41.129	0.001	0.001	0.000	0.000	0.000	0.000
170	C	280	LEU	0	-0.010	-0.002	40.551	0.003	0.003	0.000	0.000	0.000	0.000
171	C	281	ALA	0	0.009	0.001	43.420	0.003	0.003	0.000	0.000	0.000	0.000
172	C	282	GLN	0	-0.015	-0.005	47.081	0.000	0.000	0.000	0.000	0.000	0.000
173	C	283	ALA	0	-0.048	-0.025	43.256	0.001	0.001	0.000	0.000	0.000	0.000
174	C	284	LEU	0	-0.038	-0.023	42.831	0.003	0.003	0.000	0.000	0.000	0.000
175	C	285	ASN	0	-0.066	-0.022	46.284	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	286	VAL	0	0.006	0.017	47.953	0.000	0.000	0.000	0.000	0.000	0.000
177	C	287	ASN	0	0.010	-0.003	50.467	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	288	GLU	-1	-0.711	-0.872	48.513	0.014	0.014	0.000	0.000	0.000	0.000
179	C	289	GLU	-1	-0.966	-0.973	48.430	0.016	0.016	0.000	0.000	0.000	0.000
180	C	290	THR	0	-0.055	-0.030	48.177	0.002	0.002	0.000	0.000	0.000	0.000
181	C	291	ALA	0	0.032	0.032	44.737	0.003	0.003	0.000	0.000	0.000	0.000
182	C	292	ARG	1	0.905	0.930	43.899	-0.011	-0.011	0.000	0.000	0.000	0.000
183	C	293	ASN	0	-0.001	0.006	44.738	0.002	0.002	0.000	0.000	0.000	0.000
184	C	294	LEU	0	0.010	0.020	41.924	0.003	0.003	0.000	0.000	0.000	0.000
185	C	295	GLN	0	-0.048	-0.026	39.627	0.001	0.001	0.000	0.000	0.000	0.000
186	C	296	GLY	0	0.005	0.009	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	297	GLN	0	0.002	-0.003	38.910	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	298	ASN	0	-0.057	-0.027	40.573	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	299	ASP	-1	-0.859	-0.912	39.983	0.041	0.041	0.000	0.000	0.000	0.000
190	C	300	ASN	0	-0.021	-0.035	39.656	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	301	ARG	1	0.806	0.895	39.479	-0.044	-0.044	0.000	0.000	0.000	0.000
192	C	302	ASN	0	0.014	0.013	34.160	0.001	0.001	0.000	0.000	0.000	0.000
193	C	303	GLN	0	-0.010	-0.036	30.052	-0.010	-0.010	0.000	0.000	0.000	0.000
194	C	304	ILE	0	-0.054	-0.020	33.613	0.007	0.007	0.000	0.000	0.000	0.000
195	C	305	ILE	0	0.014	0.020	37.248	-0.006	-0.006	0.000	0.000	0.000	0.000
196	C	306	GLN	0	0.008	-0.010	40.923	0.004	0.004	0.000	0.000	0.000	0.000
197	C	307	VAL	0	0.007	0.010	44.232	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	308	ARG	1	0.926	0.969	46.567	-0.034	-0.034	0.000	0.000	0.000	0.000
199	C	309	GLY	0	-0.016	-0.021	49.803	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	310	ASN	0	-0.015	-0.014	49.224	0.002	0.002	0.000	0.000	0.000	0.000
201	C	311	LEU	0	0.005	0.007	43.969	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	312	ASP	-1	-0.971	-0.979	48.055	0.051	0.051	0.000	0.000	0.000	0.000
203	C	313	PHE	0	0.027	0.005	45.283	0.003	0.003	0.000	0.000	0.000	0.000
204	C	314	VAL	0	0.011	0.029	48.822	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	315	GLN	0	-0.005	0.002	46.795	0.006	0.006	0.000	0.000	0.000	0.000
206	C	316	PRO	0	0.028	0.007	46.911	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	317	PRO	0	-0.048	-0.015	49.189	0.000	0.000	0.000	0.000	0.000	0.000
208	C	318	ARG	1	0.949	0.979	51.577	-0.054	-0.054	0.000	0.000	0.000	0.000
209	C	349	LEU	0	0.035	0.027	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	350	GLU	-1	-0.937	-0.999	41.367	0.096	0.096	0.000	0.000	0.000	0.000
211	C	351	GLU	-1	-0.918	-0.951	42.483	0.089	0.089	0.000	0.000	0.000	0.000
212	C	352	THR	0	-0.030	-0.012	40.212	0.004	0.004	0.000	0.000	0.000	0.000
213	C	353	PHE	0	0.003	-0.007	36.418	0.005	0.005	0.000	0.000	0.000	0.000
214	C	355	SER	0	-0.023	-0.020	38.938	0.000	0.000	0.000	0.000	0.000	0.000
215	C	356	LEU	0	-0.034	0.014	33.046	0.000	0.000	0.000	0.000	0.000	0.000
216	C	357	ARG	1	0.870	0.915	35.312	-0.153	-0.153	0.000	0.000	0.000	0.000
217	C	358	LEU	0	0.053	0.016	32.125	0.008	0.008	0.000	0.000	0.000	0.000
218	C	359	LYS	1	0.789	0.873	32.238	-0.121	-0.121	0.000	0.000	0.000	0.000
219	C	360	GLU	-1	-0.791	-0.856	32.630	0.145	0.145	0.000	0.000	0.000	0.000
220	C	361	ASN	0	-0.100	-0.067	33.820	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	362	ILE	0	0.070	0.027	29.722	-0.006	-0.006	0.000	0.000	0.000	0.000
222	C	363	GLY	0	0.029	0.024	34.356	0.000	0.000	0.000	0.000	0.000	0.000
223	C	364	ASN	0	-0.076	-0.044	35.632	-0.008	-0.008	0.000	0.000	0.000	0.000
224	C	365	PRO	0	-0.008	-0.026	38.244	0.006	0.006	0.000	0.000	0.000	0.000
225	C	366	GLU	-1	-0.881	-0.946	39.977	0.101	0.101	0.000	0.000	0.000	0.000
226	C	367	ARG	1	0.862	0.940	37.122	-0.132	-0.132	0.000	0.000	0.000	0.000
227	C	368	ALA	0	-0.026	0.021	35.909	0.011	0.011	0.000	0.000	0.000	0.000
228	C	369	ASP	-1	-0.817	-0.896	33.088	0.177	0.177	0.000	0.000	0.000	0.000
229	C	370	ILE	0	-0.008	-0.001	31.445	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	371	PHE	0	0.009	-0.016	35.545	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	372	SER	0	0.016	0.015	38.041	-0.005	-0.005	0.000	0.000	0.000	0.000
232	C	373	PRO	0	0.023	-0.003	39.544	0.000	0.000	0.000	0.000	0.000	0.000
233	C	374	ARG	1	0.881	0.938	41.151	-0.071	-0.071	0.000	0.000	0.000	0.000
234	C	375	ALA	0	0.010	0.013	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	376	GLY	0	0.057	0.020	35.295	0.001	0.001	0.000	0.000	0.000	0.000
236	C	377	ARG	1	0.835	0.934	35.417	-0.128	-0.128	0.000	0.000	0.000	0.000
237	C	378	ILE	0	0.005	0.003	29.375	0.001	0.001	0.000	0.000	0.000	0.000
238	C	379	SER	0	-0.006	-0.014	31.852	-0.009	-0.009	0.000	0.000	0.000	0.000
239	C	380	THR	0	-0.031	-0.024	27.842	0.017	0.017	0.000	0.000	0.000	0.000
240	C	381	LEU	0	-0.039	-0.015	27.791	-0.016	-0.016	0.000	0.000	0.000	0.000
241	C	382	ASN	0	0.086	0.029	26.490	0.014	0.014	0.000	0.000	0.000	0.000
242	C	383	SER	0	-0.011	-0.032	26.894	-0.019	-0.019	0.000	0.000	0.000	0.000
243	C	384	HIS	0	-0.046	-0.013	29.069	-0.028	-0.028	0.000	0.000	0.000	0.000
244	C	385	ASN	0	-0.013	0.006	31.087	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	386	LEU	0	-0.025	-0.020	29.685	-0.016	-0.016	0.000	0.000	0.000	0.000
246	C	387	PRO	0	0.027	0.004	30.085	0.017	0.017	0.000	0.000	0.000	0.000
247	C	388	ILE	0	-0.008	-0.002	27.888	0.010	0.010	0.000	0.000	0.000	0.000
248	C	389	LEU	0	0.003	0.010	25.471	0.012	0.012	0.000	0.000	0.000	0.000
249	C	390	ARG	1	0.961	0.983	24.819	-0.207	-0.207	0.000	0.000	0.000	0.000
250	C	391	PHE	0	-0.047	-0.015	25.213	0.019	0.019	0.000	0.000	0.000	0.000
251	C	392	LEU	0	0.013	0.005	22.827	0.006	0.006	0.000	0.000	0.000	0.000
252	C	393	ARG	1	0.861	0.924	19.097	-0.405	-0.405	0.000	0.000	0.000	0.000
253	C	394	LEU	0	-0.022	0.005	19.073	0.064	0.064	0.000	0.000	0.000	0.000
254	C	395	SER	0	-0.013	-0.018	21.415	-0.052	-0.052	0.000	0.000	0.000	0.000
255	C	396	ALA	0	-0.014	-0.013	22.706	0.023	0.023	0.000	0.000	0.000	0.000
256	C	397	GLU	-1	-0.785	-0.841	25.106	0.248	0.248	0.000	0.000	0.000	0.000
257	C	398	ARG	1	0.782	0.874	27.245	-0.145	-0.145	0.000	0.000	0.000	0.000
258	C	399	GLY	0	0.049	0.035	30.009	-0.005	-0.005	0.000	0.000	0.000	0.000
259	C	400	PHE	0	-0.044	-0.033	31.409	-0.007	-0.007	0.000	0.000	0.000	0.000
260	C	401	PHE	0	0.006	0.019	29.984	-0.005	-0.005	0.000	0.000	0.000	0.000
261	C	402	TYR	0	-0.073	-0.032	34.375	-0.006	-0.006	0.000	0.000	0.000	0.000
262	C	403	ARG	1	0.956	0.956	36.490	-0.070	-0.070	0.000	0.000	0.000	0.000
263	C	404	ASN	0	-0.036	-0.001	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	405	GLY	0	0.034	0.033	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	406	ILE	0	-0.017	-0.021	30.054	0.001	0.001	0.000	0.000	0.000	0.000
266	C	407	TYR	0	-0.014	-0.039	26.407	0.000	0.000	0.000	0.000	0.000	0.000
267	C	408	SER	0	-0.065	-0.039	27.746	0.004	0.004	0.000	0.000	0.000	0.000
268	C	409	PRO	0	0.037	0.034	24.939	0.014	0.014	0.000	0.000	0.000	0.000
269	C	410	HIS	0	-0.059	-0.042	21.936	0.015	0.015	0.000	0.000	0.000	0.000
270	C	411	TRP	0	0.067	0.048	17.873	-0.036	-0.036	0.000	0.000	0.000	0.000
271	C	412	ASN	0	0.019	0.003	17.315	-0.043	-0.043	0.000	0.000	0.000	0.000
272	C	413	VAL	0	-0.028	-0.007	17.119	0.049	0.049	0.000	0.000	0.000	0.000
273	C	414	ASN	0	0.008	-0.002	16.834	0.033	0.033	0.000	0.000	0.000	0.000
274	C	415	ALA	0	0.007	0.007	15.854	0.061	0.061	0.000	0.000	0.000	0.000
275	C	416	HIS	0	0.068	0.043	9.834	-0.361	-0.361	0.000	0.000	0.000	0.000
276	C	417	SER	0	-0.018	-0.027	15.158	-0.076	-0.076	0.000	0.000	0.000	0.000
277	C	418	VAL	0	0.020	0.027	16.463	-0.034	-0.034	0.000	0.000	0.000	0.000
278	C	419	VAL	0	-0.030	-0.023	18.851	-0.022	-0.022	0.000	0.000	0.000	0.000
279	C	420	TYR	0	0.060	0.033	22.388	-0.014	-0.014	0.000	0.000	0.000	0.000
280	C	421	VAL	0	-0.003	0.000	25.111	-0.002	-0.002	0.000	0.000	0.000	0.000
281	C	422	ILE	0	-0.013	-0.008	28.120	-0.009	-0.009	0.000	0.000	0.000	0.000
282	C	423	ARG	1	0.857	0.898	31.348	-0.101	-0.101	0.000	0.000	0.000	0.000
283	C	424	GLY	0	-0.039	0.003	32.703	0.006	0.006	0.000	0.000	0.000	0.000
284	C	425	ASN	0	-0.022	-0.033	31.405	0.001	0.001	0.000	0.000	0.000	0.000
285	C	426	ALA	0	0.050	0.017	28.360	0.002	0.002	0.000	0.000	0.000	0.000
286	C	427	ARG	1	0.825	0.918	25.744	-0.052	-0.052	0.000	0.000	0.000	0.000
287	C	428	VAL	0	-0.010	-0.013	21.681	0.011	0.011	0.000	0.000	0.000	0.000
288	C	429	GLN	0	-0.067	-0.047	21.520	-0.009	-0.009	0.000	0.000	0.000	0.000
289	C	430	VAL	0	-0.015	-0.021	15.661	0.028	0.028	0.000	0.000	0.000	0.000
290	C	431	VAL	0	-0.028	-0.009	16.261	-0.033	-0.033	0.000	0.000	0.000	0.000
291	C	432	ASN	0	0.064	0.037	10.834	0.077	0.077	0.000	0.000	0.000	0.000
292	C	433	GLU	-1	-0.852	-0.937	8.123	-0.017	-0.017	0.000	0.000	0.000	0.000
293	C	434	ASN	0	-0.070	-0.033	10.306	0.024	0.024	0.000	0.000	0.000	0.000
294	C	435	GLY	0	-0.036	-0.011	14.227	-0.011	-0.011	0.000	0.000	0.000	0.000
295	C	436	ASP	-1	-0.903	-0.950	14.264	-0.082	-0.082	0.000	0.000	0.000	0.000
296	C	437	ALA	0	-0.022	-0.019	15.588	0.023	0.023	0.000	0.000	0.000	0.000
297	C	438	ILE	0	-0.014	-0.003	11.234	-0.008	-0.008	0.000	0.000	0.000	0.000
298	C	439	LEU	0	-0.022	-0.007	15.319	-0.009	-0.009	0.000	0.000	0.000	0.000
299	C	440	ASP	-1	-0.762	-0.854	18.381	0.064	0.064	0.000	0.000	0.000	0.000
300	C	441	GLN	0	0.023	0.013	22.057	-0.018	-0.018	0.000	0.000	0.000	0.000
301	C	442	GLU	-1	-0.850	-0.910	24.718	0.072	0.072	0.000	0.000	0.000	0.000
302	C	443	VAL	0	-0.026	0.011	23.532	-0.005	-0.005	0.000	0.000	0.000	0.000
303	C	444	GLN	0	-0.061	-0.062	26.663	-0.003	-0.003	0.000	0.000	0.000	0.000
304	C	445	GLN	0	-0.035	-0.032	28.562	0.009	0.009	0.000	0.000	0.000	0.000
305	C	446	GLY	0	-0.007	0.011	29.218	-0.010	-0.010	0.000	0.000	0.000	0.000
306	C	447	GLN	0	0.060	0.029	24.562	0.016	0.016	0.000	0.000	0.000	0.000
307	C	448	LEU	0	-0.024	-0.003	19.177	0.014	0.014	0.000	0.000	0.000	0.000
308	C	449	PHE	0	0.021	-0.006	19.023	-0.024	-0.024	0.000	0.000	0.000	0.000
309	C	450	ILE	0	0.018	0.012	14.272	0.041	0.041	0.000	0.000	0.000	0.000
310	C	451	VAL	0	-0.026	-0.004	16.312	-0.054	-0.054	0.000	0.000	0.000	0.000
311	C	452	PRO	0	0.042	0.011	11.077	0.062	0.062	0.000	0.000	0.000	0.000
312	C	453	GLN	0	0.011	-0.002	11.872	-0.185	-0.185	0.000	0.000	0.000	0.000
313	C	454	ASN	0	-0.088	-0.061	12.410	-0.068	-0.068	0.000	0.000	0.000	0.000
314	C	455	HIS	0	0.005	0.028	9.752	-0.144	-0.144	0.000	0.000	0.000	0.000
315	C	456	GLY	0	-0.014	0.005	14.816	0.009	0.009	0.000	0.000	0.000	0.000
316	C	457	VAL	0	-0.008	-0.013	18.243	-0.016	-0.016	0.000	0.000	0.000	0.000
317	C	458	ILE	0	-0.008	-0.003	20.785	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	459	GLN	0	0.026	0.005	23.670	-0.013	-0.013	0.000	0.000	0.000	0.000
319	C	460	GLN	0	-0.024	-0.005	26.698	0.000	0.000	0.000	0.000	0.000	0.000
320	C	461	ALA	0	-0.008	0.014	30.354	-0.004	-0.004	0.000	0.000	0.000	0.000
321	C	462	GLY	0	0.083	0.034	32.525	-0.008	-0.008	0.000	0.000	0.000	0.000
322	C	463	ASN	0	-0.013	-0.030	34.878	0.005	0.005	0.000	0.000	0.000	0.000
323	C	464	GLN	0	-0.011	-0.011	37.068	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	465	GLY	0	-0.031	0.002	36.040	0.002	0.002	0.000	0.000	0.000	0.000
325	C	466	PHE	0	0.001	-0.007	26.667	-0.004	-0.004	0.000	0.000	0.000	0.000
326	C	467	GLU	-1	-0.785	-0.860	32.327	0.117	0.117	0.000	0.000	0.000	0.000
327	C	468	TYR	0	-0.026	-0.030	26.487	-0.012	-0.012	0.000	0.000	0.000	0.000
328	C	469	PHE	0	0.037	0.011	24.665	-0.003	-0.003	0.000	0.000	0.000	0.000
329	C	470	ALA	0	0.009	-0.002	22.963	0.002	0.002	0.000	0.000	0.000	0.000
330	C	471	PHE	0	-0.019	-0.007	18.009	-0.017	-0.017	0.000	0.000	0.000	0.000
331	C	472	LYS	1	0.911	0.941	18.865	-0.308	-0.308	0.000	0.000	0.000	0.000
332	C	473	THR	0	0.026	0.023	14.465	-0.040	-0.040	0.000	0.000	0.000	0.000
333	C	474	GLU	-1	-0.777	-0.889	16.443	0.620	0.620	0.000	0.000	0.000	0.000
334	C	475	GLU	-1	-0.845	-0.877	18.997	0.280	0.280	0.000	0.000	0.000	0.000
335	C	476	ASN	0	-0.024	-0.036	22.597	-0.058	-0.058	0.000	0.000	0.000	0.000
336	C	477	ALA	0	-0.010	0.015	20.689	0.005	0.005	0.000	0.000	0.000	0.000
337	C	478	PHE	0	-0.025	-0.010	21.732	-0.046	-0.046	0.000	0.000	0.000	0.000
338	C	479	ILE	0	0.001	-0.004	21.417	0.037	0.037	0.000	0.000	0.000	0.000
339	C	480	ASN	0	-0.017	0.006	22.400	-0.039	-0.039	0.000	0.000	0.000	0.000
340	C	481	THR	0	0.026	0.014	23.381	-0.004	-0.004	0.000	0.000	0.000	0.000
341	C	482	LEU	0	0.012	-0.011	22.770	-0.005	-0.005	0.000	0.000	0.000	0.000
342	C	483	ALA	0	0.041	0.013	26.874	-0.013	-0.013	0.000	0.000	0.000	0.000
343	C	484	GLY	0	0.049	0.030	30.149	0.001	0.001	0.000	0.000	0.000	0.000
344	C	485	ARG	1	0.831	0.921	32.993	-0.108	-0.108	0.000	0.000	0.000	0.000
345	C	486	THR	0	0.005	-0.010	31.336	-0.004	-0.004	0.000	0.000	0.000	0.000
346	C	487	SER	0	-0.029	-0.023	29.063	0.012	0.012	0.000	0.000	0.000	0.000
347	C	488	PHE	0	0.082	0.015	24.985	-0.007	-0.007	0.000	0.000	0.000	0.000
348	C	489	LEU	0	0.006	-0.001	27.713	-0.007	-0.007	0.000	0.000	0.000	0.000
349	C	490	ARG	1	0.885	0.942	30.192	-0.119	-0.119	0.000	0.000	0.000	0.000
350	C	491	ALA	0	-0.012	0.009	30.213	-0.006	-0.006	0.000	0.000	0.000	0.000
351	C	492	LEU	0	0.006	0.029	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
352	C	493	PRO	0	0.029	0.012	31.902	-0.008	-0.008	0.000	0.000	0.000	0.000
353	C	494	ASP	-1	-0.819	-0.928	34.451	0.084	0.084	0.000	0.000	0.000	0.000
354	C	495	GLU	-1	-0.805	-0.895	35.976	0.066	0.066	0.000	0.000	0.000	0.000
355	C	496	VAL	0	0.007	0.017	30.372	-0.003	-0.003	0.000	0.000	0.000	0.000
356	C	497	LEU	0	-0.013	0.006	30.628	0.000	0.000	0.000	0.000	0.000	0.000
357	C	498	ALA	0	-0.017	-0.011	32.476	-0.003	-0.003	0.000	0.000	0.000	0.000
358	C	499	ASN	0	-0.045	-0.041	33.217	-0.008	-0.008	0.000	0.000	0.000	0.000
359	C	500	ALA	0	-0.024	0.000	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
360	C	501	TYR	0	-0.021	-0.022	26.477	0.003	0.003	0.000	0.000	0.000	0.000
361	C	502	GLN	0	-0.018	0.007	30.805	-0.009	-0.009	0.000	0.000	0.000	0.000
362	C	503	ILE	0	-0.042	0.001	33.357	-0.004	-0.004	0.000	0.000	0.000	0.000
363	C	504	SER	0	0.015	-0.012	36.250	0.000	0.000	0.000	0.000	0.000	0.000
364	C	505	ARG	1	0.823	0.884	38.776	-0.064	-0.064	0.000	0.000	0.000	0.000
365	C	506	GLU	-1	-0.859	-0.916	40.722	0.058	0.058	0.000	0.000	0.000	0.000
366	C	507	GLN	0	0.106	0.050	36.816	0.002	0.002	0.000	0.000	0.000	0.000
367	C	508	ALA	0	0.012	0.015	35.455	0.004	0.004	0.000	0.000	0.000	0.000
368	C	509	ARG	1	0.867	0.921	36.111	-0.059	-0.059	0.000	0.000	0.000	0.000
369	C	510	GLN	0	-0.007	-0.015	38.258	0.002	0.002	0.000	0.000	0.000	0.000
370	C	511	LEU	0	-0.002	-0.005	31.717	0.003	0.003	0.000	0.000	0.000	0.000
371	C	512	LYS	1	0.782	0.923	33.849	-0.097	-0.097	0.000	0.000	0.000	0.000
372	C	513	TYR	0	-0.011	-0.028	35.507	0.007	0.007	0.000	0.000	0.000	0.000
373	C	514	ASN	0	-0.014	0.012	37.982	-0.001	-0.001	0.000	0.000	0.000	0.000
374	C	515	ARG	1	0.837	0.895	34.582	-0.093	-0.093	0.000	0.000	0.000	0.000
375	C	516	GLN	0	-0.001	0.016	36.987	-0.002	-0.002	0.000	0.000	0.000	0.000
376	C	517	GLU	-1	-0.785	-0.875	35.037	0.134	0.134	0.000	0.000	0.000	0.000
377	C	518	THR	0	-0.018	-0.015	29.917	-0.008	-0.008	0.000	0.000	0.000	0.000
378	C	519	ILE	0	0.018	0.004	28.537	0.003	0.003	0.000	0.000	0.000	0.000
379	C	520	ALA	0	-0.011	0.004	31.139	-0.009	-0.009	0.000	0.000	0.000	0.000
380	C	521	LEU	0	-0.012	0.004	31.338	-0.008	-0.008	0.000	0.000	0.000	0.000
381	C	522	SER	0	0.010	0.005	34.654	0.000	0.000	0.000	0.000	0.000	0.000
382	C	523	SER	0	0.021	0.021	36.783	0.001	0.001	0.000	0.000	0.000	0.000

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