FMO DATABASE

FMODB ID: 17LLZ

Calculation Name: 3EHK-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: F

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	-6385396.788854
FMO2-HF: Nuclear repulsion	6234791.372874
FMO2-HF: Total energy	-150605.41598
FMO2-MP2: Total energy	-151053.524642

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(F:10:ASN)

Summations of interaction energy for fragment #1(F: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.
-1.719	1.785	0.131	-1.429	-2.206	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.031

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	F	12	CYS	0	-0.022	0.022	3.555	-1.754	0.554	0.006	-1.061	-1.253	-0.005
4	F	13	GLN	0	0.003	0.044	2.866	-0.555	0.540	0.126	-0.365	-0.857	0.002
5	F	14	LEU	0	-0.023	-0.021	4.944	-0.078	0.023	-0.001	-0.003	-0.096	0.000
6	F	15	ASN	0	0.034	0.006	7.534	0.047	0.047	0.000	0.000	0.000	0.000
7	F	16	GLN	0	-0.017	-0.014	10.253	0.069	0.069	0.000	0.000	0.000	0.000
8	F	17	LEU	0	-0.007	0.014	13.139	0.012	0.012	0.000	0.000	0.000	0.000
9	F	18	GLN	0	-0.007	-0.014	15.326	0.046	0.046	0.000	0.000	0.000	0.000
10	F	19	ALA	0	-0.044	0.001	18.746	0.024	0.024	0.000	0.000	0.000	0.000
11	F	20	ARG	1	0.867	0.932	16.909	-0.012	-0.012	0.000	0.000	0.000	0.000
12	F	21	GLU	-1	-0.894	-0.933	22.990	0.035	0.035	0.000	0.000	0.000	0.000
13	F	22	PRO	0	-0.066	-0.037	23.879	0.006	0.006	0.000	0.000	0.000	0.000
14	F	23	ASP	-1	-0.847	-0.929	20.647	0.112	0.112	0.000	0.000	0.000	0.000
15	F	24	ASN	0	-0.094	-0.050	22.708	-0.003	-0.003	0.000	0.000	0.000	0.000
16	F	25	ARG	1	0.890	0.913	26.498	-0.109	-0.109	0.000	0.000	0.000	0.000
17	F	26	ILE	0	0.015	0.037	29.289	0.004	0.004	0.000	0.000	0.000	0.000
18	F	27	GLN	0	-0.027	-0.032	32.038	-0.004	-0.004	0.000	0.000	0.000	0.000
19	F	28	ALA	0	0.020	0.014	35.765	0.007	0.007	0.000	0.000	0.000	0.000
20	F	29	GLU	-1	-0.848	-0.935	37.681	0.089	0.089	0.000	0.000	0.000	0.000
21	F	30	ALA	0	-0.027	-0.009	40.107	-0.008	-0.008	0.000	0.000	0.000	0.000
22	F	31	GLY	0	0.013	0.004	37.667	0.000	0.000	0.000	0.000	0.000	0.000
23	F	32	GLN	0	0.013	0.020	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
24	F	33	ILE	0	-0.002	0.010	28.281	-0.003	-0.003	0.000	0.000	0.000	0.000
25	F	34	GLU	-1	-0.818	-0.883	28.200	0.101	0.101	0.000	0.000	0.000	0.000
26	F	35	THR	0	0.002	0.018	23.514	0.001	0.001	0.000	0.000	0.000	0.000
27	F	36	TRP	0	0.018	0.009	20.035	-0.008	-0.008	0.000	0.000	0.000	0.000
28	F	37	ASN	0	-0.025	-0.016	17.553	0.107	0.107	0.000	0.000	0.000	0.000
29	F	38	PHE	0	0.033	0.020	15.766	-0.054	-0.054	0.000	0.000	0.000	0.000
30	F	39	ASN	0	-0.006	-0.010	13.095	0.234	0.234	0.000	0.000	0.000	0.000
31	F	40	GLN	0	0.008	0.011	11.764	0.044	0.044	0.000	0.000	0.000	0.000
32	F	41	GLY	0	0.023	0.001	9.071	0.076	0.076	0.000	0.000	0.000	0.000
33	F	42	ASP	-1	-0.858	-0.941	9.471	-0.167	-0.167	0.000	0.000	0.000	0.000
34	F	43	PHE	0	0.013	-0.010	11.474	0.008	0.008	0.000	0.000	0.000	0.000
35	F	44	GLN	0	-0.013	-0.006	8.748	0.379	0.379	0.000	0.000	0.000	0.000
36	F	46	ALA	0	0.019	-0.004	8.094	0.063	0.063	0.000	0.000	0.000	0.000
37	F	47	GLY	0	0.010	0.014	10.816	0.029	0.029	0.000	0.000	0.000	0.000
38	F	48	VAL	0	-0.051	-0.038	11.972	-0.061	-0.061	0.000	0.000	0.000	0.000
39	F	49	ALA	0	0.017	0.003	15.246	0.038	0.038	0.000	0.000	0.000	0.000
40	F	50	ALA	0	0.009	0.011	18.056	-0.031	-0.031	0.000	0.000	0.000	0.000
41	F	51	SER	0	0.017	0.010	21.434	0.003	0.003	0.000	0.000	0.000	0.000
42	F	52	ARG	1	0.842	0.884	24.905	-0.091	-0.091	0.000	0.000	0.000	0.000
43	F	53	ILE	0	-0.005	0.014	28.271	-0.001	-0.001	0.000	0.000	0.000	0.000
44	F	54	THR	0	0.025	0.012	31.336	-0.012	-0.012	0.000	0.000	0.000	0.000
45	F	55	ILE	0	-0.027	0.002	34.834	0.003	0.003	0.000	0.000	0.000	0.000
46	F	56	GLN	0	0.035	0.010	37.759	-0.005	-0.005	0.000	0.000	0.000	0.000
47	F	57	ARG	1	0.986	0.984	41.246	-0.051	-0.051	0.000	0.000	0.000	0.000
48	F	58	ASN	0	0.024	0.002	44.115	0.000	0.000	0.000	0.000	0.000	0.000
49	F	59	GLY	0	0.028	0.021	41.015	0.002	0.002	0.000	0.000	0.000	0.000
50	F	60	LEU	0	-0.017	-0.015	39.283	-0.001	-0.001	0.000	0.000	0.000	0.000
51	F	61	HIS	0	-0.060	-0.011	30.929	-0.005	-0.005	0.000	0.000	0.000	0.000
52	F	62	LEU	0	0.031	0.001	36.038	0.000	0.000	0.000	0.000	0.000	0.000
53	F	63	PRO	0	-0.005	-0.008	34.733	0.009	0.009	0.000	0.000	0.000	0.000
54	F	64	SER	0	-0.015	-0.016	30.308	0.011	0.011	0.000	0.000	0.000	0.000
55	F	65	TYR	0	0.050	0.034	27.664	-0.014	-0.014	0.000	0.000	0.000	0.000
56	F	66	SER	0	0.008	0.014	22.905	0.024	0.024	0.000	0.000	0.000	0.000
57	F	67	ASN	0	0.015	0.003	18.973	-0.075	-0.075	0.000	0.000	0.000	0.000
58	F	68	ALA	0	0.014	0.002	19.366	0.032	0.032	0.000	0.000	0.000	0.000
59	F	69	PRO	0	-0.020	0.020	19.802	-0.040	-0.040	0.000	0.000	0.000	0.000
60	F	70	GLN	0	0.029	-0.010	21.516	0.016	0.016	0.000	0.000	0.000	0.000
61	F	71	LEU	0	-0.035	-0.006	23.333	-0.022	-0.022	0.000	0.000	0.000	0.000
62	F	72	ILE	0	-0.012	-0.008	25.305	0.002	0.002	0.000	0.000	0.000	0.000
63	F	73	TYR	0	0.010	0.028	28.013	-0.015	-0.015	0.000	0.000	0.000	0.000
64	F	74	ILE	0	-0.003	-0.014	29.538	0.001	0.001	0.000	0.000	0.000	0.000
65	F	75	VAL	0	0.004	-0.010	30.869	-0.009	-0.009	0.000	0.000	0.000	0.000
66	F	76	GLN	0	0.026	0.011	33.468	-0.012	-0.012	0.000	0.000	0.000	0.000
67	F	77	GLY	0	0.062	0.059	37.189	0.007	0.007	0.000	0.000	0.000	0.000
68	F	78	ARG	1	0.925	0.940	39.796	-0.055	-0.055	0.000	0.000	0.000	0.000
69	F	79	GLY	0	0.075	0.033	40.220	0.002	0.002	0.000	0.000	0.000	0.000
70	F	80	VAL	0	-0.046	-0.004	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	81	LEU	0	0.008	0.005	33.222	0.004	0.004	0.000	0.000	0.000	0.000
72	F	82	GLY	0	0.017	0.003	37.751	-0.005	-0.005	0.000	0.000	0.000	0.000
73	F	83	ALA	0	-0.038	-0.019	34.547	0.009	0.009	0.000	0.000	0.000	0.000
74	F	84	VAL	0	-0.004	0.004	35.210	-0.008	-0.008	0.000	0.000	0.000	0.000
75	F	85	PHE	0	-0.012	-0.020	33.013	0.012	0.012	0.000	0.000	0.000	0.000
76	F	86	SER	0	0.013	-0.015	35.317	-0.009	-0.009	0.000	0.000	0.000	0.000
77	F	87	GLY	0	0.027	0.011	37.545	0.001	0.001	0.000	0.000	0.000	0.000
78	F	88	CYS	0	-0.053	-0.009	37.672	0.000	0.000	0.000	0.000	0.000	0.000
79	F	89	PRO	0	0.042	0.014	41.637	0.001	0.001	0.000	0.000	0.000	0.000
80	F	90	GLU	-1	-0.947	-0.977	43.947	0.107	0.107	0.000	0.000	0.000	0.000
81	F	91	THR	0	-0.026	-0.024	44.591	-0.004	-0.004	0.000	0.000	0.000	0.000
82	F	92	PHE	0	-0.019	0.003	45.352	-0.004	-0.004	0.000	0.000	0.000	0.000
83	F	93	GLU	-1	-0.915	-0.969	48.382	0.075	0.075	0.000	0.000	0.000	0.000
84	F	94	GLU	-1	-0.867	-0.935	51.523	0.060	0.060	0.000	0.000	0.000	0.000
85	F	95	SER	0	-0.052	-0.027	54.807	0.000	0.000	0.000	0.000	0.000	0.000
86	F	96	GLN	0	-0.029	-0.011	57.891	-0.001	-0.001	0.000	0.000	0.000	0.000
87	F	167	LEU	0	-0.038	-0.022	55.276	-0.001	-0.001	0.000	0.000	0.000	0.000
88	F	168	ASP	-1	-0.911	-0.954	49.729	0.085	0.085	0.000	0.000	0.000	0.000
89	F	169	ARG	1	0.974	0.982	48.992	-0.080	-0.080	0.000	0.000	0.000	0.000
90	F	170	HIS	0	0.014	0.011	44.431	0.002	0.002	0.000	0.000	0.000	0.000
91	F	171	GLN	0	0.065	0.023	39.502	0.003	0.003	0.000	0.000	0.000	0.000
92	F	172	LYS	1	0.905	0.976	40.784	-0.085	-0.085	0.000	0.000	0.000	0.000
93	F	173	THR	0	0.043	0.042	40.821	0.008	0.008	0.000	0.000	0.000	0.000
94	F	174	ARG	1	0.866	0.935	36.676	-0.119	-0.119	0.000	0.000	0.000	0.000
95	F	175	ARG	1	0.947	0.995	39.875	-0.057	-0.057	0.000	0.000	0.000	0.000
96	F	176	ILE	0	-0.014	0.003	35.716	-0.002	-0.002	0.000	0.000	0.000	0.000
97	F	177	ARG	1	0.924	0.925	37.564	-0.058	-0.058	0.000	0.000	0.000	0.000
98	F	178	GLU	-1	-0.878	-0.917	36.238	0.045	0.045	0.000	0.000	0.000	0.000
99	F	179	GLY	0	-0.028	-0.019	34.156	-0.006	-0.006	0.000	0.000	0.000	0.000
100	F	180	ASP	-1	-0.887	-0.952	33.781	0.070	0.070	0.000	0.000	0.000	0.000
101	F	181	VAL	0	0.019	0.021	28.172	0.003	0.003	0.000	0.000	0.000	0.000
102	F	182	VAL	0	-0.042	-0.046	30.155	-0.005	-0.005	0.000	0.000	0.000	0.000
103	F	183	ALA	0	0.035	0.013	27.770	0.011	0.011	0.000	0.000	0.000	0.000
104	F	184	ILE	0	-0.042	-0.017	27.307	-0.010	-0.010	0.000	0.000	0.000	0.000
105	F	185	PRO	0	0.010	-0.003	25.984	0.022	0.022	0.000	0.000	0.000	0.000
106	F	186	ALA	0	0.058	0.034	22.988	-0.004	-0.004	0.000	0.000	0.000	0.000
107	F	187	GLY	0	-0.043	-0.025	25.125	-0.012	-0.012	0.000	0.000	0.000	0.000
108	F	188	VAL	0	-0.028	-0.002	27.857	-0.019	-0.019	0.000	0.000	0.000	0.000
109	F	189	ALA	0	-0.006	-0.018	30.169	0.007	0.007	0.000	0.000	0.000	0.000
110	F	190	TYR	0	-0.017	-0.026	29.456	-0.008	-0.008	0.000	0.000	0.000	0.000
111	F	191	TRP	0	0.062	0.051	34.020	0.007	0.007	0.000	0.000	0.000	0.000
112	F	192	SER	0	-0.011	-0.005	34.788	-0.007	-0.007	0.000	0.000	0.000	0.000
113	F	193	TYR	0	0.068	0.016	37.236	0.003	0.003	0.000	0.000	0.000	0.000
114	F	194	ASN	0	-0.110	-0.062	40.215	-0.006	-0.006	0.000	0.000	0.000	0.000
115	F	195	ASP	-1	-0.903	-0.978	41.589	0.065	0.065	0.000	0.000	0.000	0.000
116	F	196	GLY	0	-0.061	-0.010	43.578	-0.004	-0.004	0.000	0.000	0.000	0.000
117	F	197	ASP	-1	-0.894	-0.942	45.058	0.048	0.048	0.000	0.000	0.000	0.000
118	F	198	GLN	0	-0.032	-0.018	42.326	-0.002	-0.002	0.000	0.000	0.000	0.000
119	F	199	GLU	-1	-0.957	-0.972	38.866	0.071	0.071	0.000	0.000	0.000	0.000
120	F	200	LEU	0	-0.056	-0.008	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
121	F	201	VAL	0	0.027	0.001	32.604	0.007	0.007	0.000	0.000	0.000	0.000
122	F	202	ALA	0	-0.010	-0.019	30.892	-0.006	-0.006	0.000	0.000	0.000	0.000
123	F	203	VAL	0	0.002	0.026	25.750	0.008	0.008	0.000	0.000	0.000	0.000
124	F	204	ASN	0	-0.071	-0.046	25.469	-0.006	-0.006	0.000	0.000	0.000	0.000
125	F	205	LEU	0	0.023	0.008	20.116	0.010	0.010	0.000	0.000	0.000	0.000
126	F	206	PHE	0	-0.008	-0.021	19.569	-0.003	-0.003	0.000	0.000	0.000	0.000
127	F	207	HIS	0	0.037	0.024	14.985	0.052	0.052	0.000	0.000	0.000	0.000
128	F	208	VAL	0	0.009	-0.010	13.525	-0.011	-0.011	0.000	0.000	0.000	0.000
129	F	209	SER	0	0.041	0.041	11.694	0.091	0.091	0.000	0.000	0.000	0.000
130	F	210	SER	0	-0.044	-0.003	13.565	-0.040	-0.040	0.000	0.000	0.000	0.000
131	F	211	ASP	-1	-0.876	-0.946	16.210	0.566	0.566	0.000	0.000	0.000	0.000
132	F	212	HIS	0	-0.089	-0.052	17.669	-0.008	-0.008	0.000	0.000	0.000	0.000
133	F	213	ASN	0	-0.041	-0.028	16.147	-0.085	-0.085	0.000	0.000	0.000	0.000
134	F	214	GLN	0	-0.016	-0.012	17.170	0.083	0.083	0.000	0.000	0.000	0.000
135	F	215	LEU	0	-0.084	-0.024	18.020	0.009	0.009	0.000	0.000	0.000	0.000
136	F	216	ASP	-1	-0.771	-0.892	14.181	0.975	0.975	0.000	0.000	0.000	0.000
137	F	217	GLN	0	0.039	0.024	10.017	-0.149	-0.149	0.000	0.000	0.000	0.000
138	F	218	ASN	0	-0.024	0.001	13.147	-0.021	-0.021	0.000	0.000	0.000	0.000
139	F	219	PRO	0	-0.009	0.009	16.357	-0.046	-0.046	0.000	0.000	0.000	0.000
140	F	220	ARG	1	0.838	0.882	18.324	-0.684	-0.684	0.000	0.000	0.000	0.000
141	F	221	LYS	1	0.903	0.954	22.714	-0.275	-0.275	0.000	0.000	0.000	0.000
142	F	222	PHE	0	-0.032	0.006	24.325	-0.001	-0.001	0.000	0.000	0.000	0.000
143	F	223	TYR	0	-0.010	-0.045	28.903	-0.017	-0.017	0.000	0.000	0.000	0.000
144	F	224	LEU	0	0.000	-0.010	32.309	0.003	0.003	0.000	0.000	0.000	0.000
145	F	225	ALA	0	-0.004	-0.011	35.456	-0.011	-0.011	0.000	0.000	0.000	0.000
146	F	226	GLY	0	0.039	0.024	36.660	0.005	0.005	0.000	0.000	0.000	0.000
147	F	227	ASN	0	-0.014	0.006	35.818	0.021	0.021	0.000	0.000	0.000	0.000
148	F	228	PRO	0	-0.060	-0.031	32.299	-0.007	-0.007	0.000	0.000	0.000	0.000
149	F	229	GLU	-1	-0.893	-0.943	31.174	0.185	0.185	0.000	0.000	0.000	0.000
150	F	230	ASN	0	-0.024	-0.023	26.460	-0.014	-0.014	0.000	0.000	0.000	0.000
151	F	231	GLU	-1	-0.803	-0.871	26.133	0.225	0.225	0.000	0.000	0.000	0.000
152	F	232	PHE	0	-0.026	-0.019	20.867	0.001	0.001	0.000	0.000	0.000	0.000
153	F	233	ASN	0	-0.024	-0.041	21.836	-0.027	-0.027	0.000	0.000	0.000	0.000
154	F	234	GLN	0	0.035	0.012	22.508	-0.026	-0.026	0.000	0.000	0.000	0.000
155	F	235	GLN	0	0.006	0.012	24.185	0.012	0.012	0.000	0.000	0.000	0.000
156	F	236	GLY	0	0.040	0.034	24.561	-0.014	-0.014	0.000	0.000	0.000	0.000
157	F	237	GLN	0	-0.058	-0.019	18.986	0.050	0.050	0.000	0.000	0.000	0.000
158	F	268	GLY	0	0.029	0.017	31.269	0.006	0.006	0.000	0.000	0.000	0.000
159	F	269	ASN	0	0.012	-0.012	32.237	-0.018	-0.018	0.000	0.000	0.000	0.000
160	F	270	ASN	0	-0.086	-0.010	32.524	0.020	0.020	0.000	0.000	0.000	0.000
161	F	271	VAL	0	0.054	0.022	31.468	0.002	0.002	0.000	0.000	0.000	0.000
162	F	272	PHE	0	0.014	0.010	33.653	-0.001	-0.001	0.000	0.000	0.000	0.000
163	F	273	SER	0	-0.065	-0.082	35.373	-0.003	-0.003	0.000	0.000	0.000	0.000
164	F	274	GLY	0	-0.008	0.001	34.735	0.001	0.001	0.000	0.000	0.000	0.000
165	F	275	PHE	0	-0.068	-0.033	35.357	0.002	0.002	0.000	0.000	0.000	0.000
166	F	276	ASN	0	0.026	0.001	38.520	-0.010	-0.010	0.000	0.000	0.000	0.000
167	F	277	THR	0	0.018	-0.011	41.762	-0.003	-0.003	0.000	0.000	0.000	0.000
168	F	278	GLN	0	0.024	0.035	44.000	-0.007	-0.007	0.000	0.000	0.000	0.000
169	F	279	LEU	0	0.028	0.018	41.564	-0.003	-0.003	0.000	0.000	0.000	0.000
170	F	280	LEU	0	-0.030	-0.002	40.456	-0.002	-0.002	0.000	0.000	0.000	0.000
171	F	281	ALA	0	0.063	0.017	43.546	-0.002	-0.002	0.000	0.000	0.000	0.000
172	F	282	GLN	0	-0.037	-0.007	47.050	-0.003	-0.003	0.000	0.000	0.000	0.000
173	F	283	ALA	0	-0.060	-0.029	43.755	-0.003	-0.003	0.000	0.000	0.000	0.000
174	F	284	LEU	0	-0.024	-0.025	43.400	-0.002	-0.002	0.000	0.000	0.000	0.000
175	F	285	ASN	0	-0.090	-0.027	46.499	-0.007	-0.007	0.000	0.000	0.000	0.000
176	F	286	VAL	0	0.024	0.001	48.216	-0.005	-0.005	0.000	0.000	0.000	0.000
177	F	287	ASN	0	0.024	0.007	49.830	0.005	0.005	0.000	0.000	0.000	0.000
178	F	288	GLU	-1	-0.811	-0.925	48.958	0.106	0.106	0.000	0.000	0.000	0.000
179	F	289	GLU	-1	-0.914	-0.939	48.516	0.101	0.101	0.000	0.000	0.000	0.000
180	F	290	THR	0	-0.006	-0.023	48.442	0.004	0.004	0.000	0.000	0.000	0.000
181	F	291	ALA	0	0.037	0.045	45.401	0.004	0.004	0.000	0.000	0.000	0.000
182	F	292	ARG	1	0.885	0.906	44.098	-0.102	-0.102	0.000	0.000	0.000	0.000
183	F	293	ASN	0	-0.089	-0.043	44.032	0.001	0.001	0.000	0.000	0.000	0.000
184	F	294	LEU	0	-0.011	0.023	41.506	0.003	0.003	0.000	0.000	0.000	0.000
185	F	295	GLN	0	-0.029	-0.030	39.701	0.010	0.010	0.000	0.000	0.000	0.000
186	F	296	GLY	0	0.034	0.055	39.291	0.009	0.009	0.000	0.000	0.000	0.000
187	F	297	GLN	0	0.010	0.003	39.691	0.001	0.001	0.000	0.000	0.000	0.000
188	F	298	ASN	0	-0.067	-0.037	41.121	0.002	0.002	0.000	0.000	0.000	0.000
189	F	299	ASP	-1	-0.857	-0.917	40.596	0.122	0.122	0.000	0.000	0.000	0.000
190	F	300	ASN	0	-0.007	-0.010	40.416	0.013	0.013	0.000	0.000	0.000	0.000
191	F	301	ARG	1	0.846	0.931	40.240	-0.117	-0.117	0.000	0.000	0.000	0.000
192	F	302	ASN	0	0.068	0.033	34.692	-0.003	-0.003	0.000	0.000	0.000	0.000
193	F	303	GLN	0	0.001	-0.016	31.178	-0.020	-0.020	0.000	0.000	0.000	0.000
194	F	304	ILE	0	-0.039	-0.011	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
195	F	305	ILE	0	-0.002	0.005	37.466	-0.005	-0.005	0.000	0.000	0.000	0.000
196	F	306	GLN	0	0.003	0.010	41.208	-0.006	-0.006	0.000	0.000	0.000	0.000
197	F	307	VAL	0	-0.005	0.002	44.511	0.001	0.001	0.000	0.000	0.000	0.000
198	F	308	ARG	1	0.931	0.962	46.855	-0.070	-0.070	0.000	0.000	0.000	0.000
199	F	309	GLY	0	-0.020	-0.007	50.598	-0.002	-0.002	0.000	0.000	0.000	0.000
200	F	310	ASN	0	0.035	0.007	50.016	0.002	0.002	0.000	0.000	0.000	0.000
201	F	311	LEU	0	-0.038	-0.007	44.657	0.001	0.001	0.000	0.000	0.000	0.000
202	F	312	ASP	-1	-0.938	-0.977	48.699	0.063	0.063	0.000	0.000	0.000	0.000
203	F	313	PHE	0	-0.009	-0.001	45.477	0.002	0.002	0.000	0.000	0.000	0.000
204	F	314	VAL	0	0.041	0.044	48.850	-0.004	-0.004	0.000	0.000	0.000	0.000
205	F	315	GLN	0	-0.045	-0.026	46.242	0.002	0.002	0.000	0.000	0.000	0.000
206	F	316	PRO	0	0.023	-0.005	47.566	-0.003	-0.003	0.000	0.000	0.000	0.000
207	F	317	PRO	0	-0.113	-0.047	49.488	-0.003	-0.003	0.000	0.000	0.000	0.000
208	F	318	ARG	1	1.005	1.008	51.869	-0.041	-0.041	0.000	0.000	0.000	0.000
209	F	349	LEU	0	0.035	0.032	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
210	F	350	GLU	-1	-0.907	-0.996	41.633	0.093	0.093	0.000	0.000	0.000	0.000
211	F	351	GLU	-1	-0.968	-0.965	43.433	0.067	0.067	0.000	0.000	0.000	0.000
212	F	352	THR	0	-0.031	-0.027	40.581	0.001	0.001	0.000	0.000	0.000	0.000
213	F	353	PHE	0	0.018	-0.001	37.174	0.002	0.002	0.000	0.000	0.000	0.000
214	F	355	SER	0	-0.042	-0.006	39.508	0.001	0.001	0.000	0.000	0.000	0.000
215	F	356	LEU	0	-0.033	0.010	32.626	-0.006	-0.006	0.000	0.000	0.000	0.000
216	F	357	ARG	1	0.856	0.923	35.169	-0.073	-0.073	0.000	0.000	0.000	0.000
217	F	358	LEU	0	0.048	0.014	32.308	0.003	0.003	0.000	0.000	0.000	0.000
218	F	359	LYS	1	0.853	0.937	32.123	-0.072	-0.072	0.000	0.000	0.000	0.000
219	F	360	GLU	-1	-0.886	-0.969	32.971	0.053	0.053	0.000	0.000	0.000	0.000
220	F	361	ASN	0	-0.129	-0.073	33.589	-0.003	-0.003	0.000	0.000	0.000	0.000
221	F	362	ILE	0	0.058	0.032	29.401	-0.004	-0.004	0.000	0.000	0.000	0.000
222	F	363	GLY	0	0.015	0.009	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
223	F	364	ASN	0	-0.105	-0.069	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
224	F	365	PRO	0	-0.010	-0.025	37.976	-0.001	-0.001	0.000	0.000	0.000	0.000
225	F	366	GLU	-1	-0.841	-0.917	39.563	0.018	0.018	0.000	0.000	0.000	0.000
226	F	367	ARG	1	0.895	0.953	37.187	-0.043	-0.043	0.000	0.000	0.000	0.000
227	F	368	ALA	0	-0.029	0.011	35.609	0.002	0.002	0.000	0.000	0.000	0.000
228	F	369	ASP	-1	-0.834	-0.929	33.174	0.019	0.019	0.000	0.000	0.000	0.000
229	F	370	ILE	0	-0.012	-0.007	31.247	-0.006	-0.006	0.000	0.000	0.000	0.000
230	F	371	PHE	0	-0.004	-0.028	35.212	0.002	0.002	0.000	0.000	0.000	0.000
231	F	372	SER	0	-0.009	0.009	37.789	-0.002	-0.002	0.000	0.000	0.000	0.000
232	F	373	PRO	0	0.038	0.007	39.587	-0.002	-0.002	0.000	0.000	0.000	0.000
233	F	374	ARG	1	0.916	0.956	41.594	0.025	0.025	0.000	0.000	0.000	0.000
234	F	375	ALA	0	-0.002	0.014	36.305	-0.004	-0.004	0.000	0.000	0.000	0.000
235	F	376	GLY	0	0.063	0.028	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
236	F	377	ARG	1	0.875	0.956	35.189	-0.011	-0.011	0.000	0.000	0.000	0.000
237	F	378	ILE	0	0.025	0.007	28.915	0.001	0.001	0.000	0.000	0.000	0.000
238	F	379	SER	0	0.046	0.051	31.555	-0.002	-0.002	0.000	0.000	0.000	0.000
239	F	380	THR	0	-0.037	-0.024	27.841	0.000	0.000	0.000	0.000	0.000	0.000
240	F	381	LEU	0	-0.036	0.001	27.932	0.003	0.003	0.000	0.000	0.000	0.000
241	F	382	ASN	0	0.050	-0.008	26.321	0.009	0.009	0.000	0.000	0.000	0.000
242	F	383	SER	0	0.011	-0.010	26.835	0.003	0.003	0.000	0.000	0.000	0.000
243	F	384	HIS	0	-0.070	-0.017	29.029	0.001	0.001	0.000	0.000	0.000	0.000
244	F	385	ASN	0	-0.034	-0.004	31.016	-0.004	-0.004	0.000	0.000	0.000	0.000
245	F	386	LEU	0	0.007	-0.011	29.634	0.000	0.000	0.000	0.000	0.000	0.000
246	F	387	PRO	0	0.007	-0.015	30.257	0.007	0.007	0.000	0.000	0.000	0.000
247	F	388	ILE	0	0.002	-0.009	28.702	0.003	0.003	0.000	0.000	0.000	0.000
248	F	389	LEU	0	0.005	0.032	25.445	0.015	0.015	0.000	0.000	0.000	0.000
249	F	390	ARG	1	0.995	1.006	24.916	-0.091	-0.091	0.000	0.000	0.000	0.000
250	F	391	PHE	0	-0.088	-0.031	25.037	0.011	0.011	0.000	0.000	0.000	0.000
251	F	392	LEU	0	0.019	-0.027	22.877	0.008	0.008	0.000	0.000	0.000	0.000
252	F	393	ARG	1	0.865	0.958	19.601	-0.159	-0.159	0.000	0.000	0.000	0.000
253	F	394	LEU	0	0.033	0.024	19.190	0.020	0.020	0.000	0.000	0.000	0.000
254	F	395	SER	0	-0.049	-0.021	21.892	-0.022	-0.022	0.000	0.000	0.000	0.000
255	F	396	ALA	0	-0.022	-0.012	22.698	0.009	0.009	0.000	0.000	0.000	0.000
256	F	397	GLU	-1	-0.804	-0.846	24.999	-0.027	-0.027	0.000	0.000	0.000	0.000
257	F	398	ARG	1	0.843	0.934	26.950	-0.020	-0.020	0.000	0.000	0.000	0.000
258	F	399	GLY	0	0.030	0.025	29.566	-0.004	-0.004	0.000	0.000	0.000	0.000
259	F	400	PHE	0	-0.033	-0.043	31.082	0.004	0.004	0.000	0.000	0.000	0.000
260	F	401	PHE	0	-0.056	0.006	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
261	F	402	TYR	0	-0.066	-0.040	34.296	0.002	0.002	0.000	0.000	0.000	0.000
262	F	403	ARG	1	0.931	0.942	36.823	0.015	0.015	0.000	0.000	0.000	0.000
263	F	404	ASN	0	-0.018	0.003	35.171	0.001	0.001	0.000	0.000	0.000	0.000
264	F	405	GLY	0	0.056	0.047	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
265	F	406	ILE	0	0.002	-0.032	30.191	-0.004	-0.004	0.000	0.000	0.000	0.000
266	F	407	TYR	0	-0.009	-0.044	25.957	-0.001	-0.001	0.000	0.000	0.000	0.000
267	F	408	SER	0	-0.101	-0.082	27.940	-0.013	-0.013	0.000	0.000	0.000	0.000
268	F	409	PRO	0	0.050	0.044	25.640	0.001	0.001	0.000	0.000	0.000	0.000
269	F	410	HIS	0	-0.026	-0.023	22.576	0.011	0.011	0.000	0.000	0.000	0.000
270	F	411	TRP	0	0.045	0.034	18.188	-0.009	-0.009	0.000	0.000	0.000	0.000
271	F	412	ASN	0	-0.020	-0.012	17.279	0.042	0.042	0.000	0.000	0.000	0.000
272	F	413	VAL	0	-0.031	-0.018	17.482	-0.031	-0.031	0.000	0.000	0.000	0.000
273	F	414	ASN	0	0.086	0.047	16.598	-0.035	-0.035	0.000	0.000	0.000	0.000
274	F	415	ALA	0	0.005	0.001	15.441	0.044	0.044	0.000	0.000	0.000	0.000
275	F	416	HIS	0	0.064	0.060	9.676	-0.143	-0.143	0.000	0.000	0.000	0.000
276	F	417	SER	0	0.007	-0.010	14.994	0.034	0.034	0.000	0.000	0.000	0.000
277	F	418	VAL	0	-0.005	0.011	16.282	-0.031	-0.031	0.000	0.000	0.000	0.000
278	F	419	VAL	0	-0.021	-0.014	18.705	0.012	0.012	0.000	0.000	0.000	0.000
279	F	420	TYR	0	0.040	0.020	22.161	0.002	0.002	0.000	0.000	0.000	0.000
280	F	421	VAL	0	0.012	0.028	25.005	-0.003	-0.003	0.000	0.000	0.000	0.000
281	F	422	ILE	0	-0.002	0.001	27.900	0.006	0.006	0.000	0.000	0.000	0.000
282	F	423	ARG	1	0.901	0.935	30.958	-0.003	-0.003	0.000	0.000	0.000	0.000
283	F	424	GLY	0	-0.044	-0.013	32.957	-0.004	-0.004	0.000	0.000	0.000	0.000
284	F	425	ASN	0	0.026	0.008	31.066	0.002	0.002	0.000	0.000	0.000	0.000
285	F	426	ALA	0	0.055	-0.006	28.397	0.004	0.004	0.000	0.000	0.000	0.000
286	F	427	ARG	1	0.900	0.981	26.340	0.141	0.141	0.000	0.000	0.000	0.000
287	F	428	VAL	0	-0.022	-0.029	21.755	0.004	0.004	0.000	0.000	0.000	0.000
288	F	429	GLN	0	-0.019	-0.013	21.483	0.009	0.009	0.000	0.000	0.000	0.000
289	F	430	VAL	0	-0.020	-0.012	15.905	0.018	0.018	0.000	0.000	0.000	0.000
290	F	431	VAL	0	-0.017	-0.013	16.581	-0.027	-0.027	0.000	0.000	0.000	0.000
291	F	432	ASN	0	0.070	0.029	11.425	0.079	0.079	0.000	0.000	0.000	0.000
292	F	433	GLU	-1	-0.936	-0.981	9.376	-0.897	-0.897	0.000	0.000	0.000	0.000
293	F	434	ASN	0	-0.040	-0.020	11.384	0.077	0.077	0.000	0.000	0.000	0.000
294	F	435	GLY	0	-0.033	-0.004	15.022	0.027	0.027	0.000	0.000	0.000	0.000
295	F	436	ASP	-1	-0.897	-0.940	14.625	-0.497	-0.497	0.000	0.000	0.000	0.000
296	F	437	ALA	0	-0.028	-0.038	15.954	-0.014	-0.014	0.000	0.000	0.000	0.000
297	F	438	ILE	0	-0.021	0.002	11.158	0.030	0.030	0.000	0.000	0.000	0.000
298	F	439	LEU	0	-0.008	-0.013	14.922	0.016	0.016	0.000	0.000	0.000	0.000
299	F	440	ASP	-1	-0.868	-0.931	17.987	-0.177	-0.177	0.000	0.000	0.000	0.000
300	F	441	GLN	0	0.047	0.030	21.641	-0.008	-0.008	0.000	0.000	0.000	0.000
301	F	442	GLU	-1	-0.983	-0.999	23.991	-0.063	-0.063	0.000	0.000	0.000	0.000
302	F	443	VAL	0	-0.060	-0.008	23.466	0.007	0.007	0.000	0.000	0.000	0.000
303	F	444	GLN	0	0.025	-0.014	26.139	0.006	0.006	0.000	0.000	0.000	0.000
304	F	445	GLN	0	-0.030	-0.049	28.280	0.010	0.010	0.000	0.000	0.000	0.000
305	F	446	GLY	0	-0.033	-0.001	29.210	0.000	0.000	0.000	0.000	0.000	0.000
306	F	447	GLN	0	0.069	0.035	24.557	0.004	0.004	0.000	0.000	0.000	0.000
307	F	448	LEU	0	-0.020	-0.002	19.236	0.003	0.003	0.000	0.000	0.000	0.000
308	F	449	PHE	0	-0.015	-0.034	19.455	-0.011	-0.011	0.000	0.000	0.000	0.000
309	F	450	ILE	0	0.013	0.007	13.725	0.033	0.033	0.000	0.000	0.000	0.000
310	F	451	VAL	0	-0.006	0.013	16.284	-0.058	-0.058	0.000	0.000	0.000	0.000
311	F	452	PRO	0	0.013	0.000	11.165	0.057	0.057	0.000	0.000	0.000	0.000
312	F	453	GLN	0	0.056	0.015	11.468	0.004	0.004	0.000	0.000	0.000	0.000
313	F	454	ASN	0	-0.049	-0.028	12.914	-0.034	-0.034	0.000	0.000	0.000	0.000
314	F	455	HIS	0	-0.051	0.000	10.800	-0.080	-0.080	0.000	0.000	0.000	0.000
315	F	456	GLY	0	-0.031	-0.008	15.987	0.052	0.052	0.000	0.000	0.000	0.000
316	F	457	VAL	0	0.006	-0.004	19.284	-0.014	-0.014	0.000	0.000	0.000	0.000
317	F	458	ILE	0	-0.023	0.001	21.556	0.022	0.022	0.000	0.000	0.000	0.000
318	F	459	GLN	0	0.046	-0.004	24.605	0.008	0.008	0.000	0.000	0.000	0.000
319	F	460	GLN	0	-0.006	0.001	27.153	0.011	0.011	0.000	0.000	0.000	0.000
320	F	461	ALA	0	-0.032	0.020	30.644	0.000	0.000	0.000	0.000	0.000	0.000
321	F	462	GLY	0	0.065	0.041	32.776	-0.004	-0.004	0.000	0.000	0.000	0.000
322	F	463	ASN	0	-0.017	-0.021	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
323	F	464	GLN	0	0.006	-0.014	37.102	0.001	0.001	0.000	0.000	0.000	0.000
324	F	465	GLY	0	-0.023	-0.003	36.039	0.005	0.005	0.000	0.000	0.000	0.000
325	F	466	PHE	0	0.002	-0.007	26.624	-0.001	-0.001	0.000	0.000	0.000	0.000
326	F	467	GLU	-1	-0.833	-0.876	32.170	0.014	0.014	0.000	0.000	0.000	0.000
327	F	468	TYR	0	-0.074	-0.064	26.039	-0.002	-0.002	0.000	0.000	0.000	0.000
328	F	469	PHE	0	0.051	0.010	24.335	0.000	0.000	0.000	0.000	0.000	0.000
329	F	470	ALA	0	0.022	0.000	22.633	-0.002	-0.002	0.000	0.000	0.000	0.000
330	F	471	PHE	0	-0.001	0.000	18.124	0.002	0.002	0.000	0.000	0.000	0.000
331	F	472	LYS	1	0.932	0.957	18.788	0.001	0.001	0.000	0.000	0.000	0.000
332	F	473	THR	0	0.004	0.005	14.322	-0.012	-0.012	0.000	0.000	0.000	0.000
333	F	474	GLU	-1	-0.799	-0.915	16.183	0.178	0.178	0.000	0.000	0.000	0.000
334	F	475	GLU	-1	-0.846	-0.904	18.770	0.099	0.099	0.000	0.000	0.000	0.000
335	F	476	ASN	0	-0.002	0.009	22.298	-0.007	-0.007	0.000	0.000	0.000	0.000
336	F	477	ALA	0	-0.022	0.001	20.666	-0.016	-0.016	0.000	0.000	0.000	0.000
337	F	478	PHE	0	-0.054	-0.029	21.635	-0.007	-0.007	0.000	0.000	0.000	0.000
338	F	479	ILE	0	-0.007	-0.004	21.517	-0.010	-0.010	0.000	0.000	0.000	0.000
339	F	480	ASN	0	0.000	0.013	22.648	0.015	0.015	0.000	0.000	0.000	0.000
340	F	481	THR	0	0.015	0.010	23.815	-0.013	-0.013	0.000	0.000	0.000	0.000
341	F	482	LEU	0	0.035	-0.005	23.479	0.002	0.002	0.000	0.000	0.000	0.000
342	F	483	ALA	0	0.010	-0.008	27.529	-0.004	-0.004	0.000	0.000	0.000	0.000
343	F	484	GLY	0	0.041	0.038	30.825	0.007	0.007	0.000	0.000	0.000	0.000
344	F	485	ARG	1	0.884	0.961	33.550	0.043	0.043	0.000	0.000	0.000	0.000
345	F	486	THR	0	0.030	-0.005	31.296	0.003	0.003	0.000	0.000	0.000	0.000
346	F	487	SER	0	-0.075	-0.001	29.753	-0.006	-0.006	0.000	0.000	0.000	0.000
347	F	488	PHE	0	0.134	0.031	26.442	0.004	0.004	0.000	0.000	0.000	0.000
348	F	489	LEU	0	0.028	0.019	28.574	0.002	0.002	0.000	0.000	0.000	0.000
349	F	490	ARG	1	0.877	0.944	30.973	0.071	0.071	0.000	0.000	0.000	0.000
350	F	491	ALA	0	-0.014	-0.004	30.483	0.007	0.007	0.000	0.000	0.000	0.000
351	F	492	LEU	0	-0.028	0.006	28.572	0.000	0.000	0.000	0.000	0.000	0.000
352	F	493	PRO	0	0.027	-0.001	32.579	0.006	0.006	0.000	0.000	0.000	0.000
353	F	494	ASP	-1	-0.838	-0.939	35.406	-0.092	-0.092	0.000	0.000	0.000	0.000
354	F	495	GLU	-1	-0.851	-0.935	36.649	-0.103	-0.103	0.000	0.000	0.000	0.000
355	F	496	VAL	0	-0.001	0.015	31.395	-0.005	-0.005	0.000	0.000	0.000	0.000
356	F	497	LEU	0	0.013	0.003	31.809	-0.009	-0.009	0.000	0.000	0.000	0.000
357	F	498	ALA	0	-0.028	-0.013	33.533	-0.006	-0.006	0.000	0.000	0.000	0.000
358	F	499	ASN	0	-0.059	-0.049	34.390	-0.006	-0.006	0.000	0.000	0.000	0.000
359	F	500	ALA	0	-0.011	0.020	29.463	-0.007	-0.007	0.000	0.000	0.000	0.000
360	F	501	TYR	0	-0.022	-0.012	27.739	-0.013	-0.013	0.000	0.000	0.000	0.000
361	F	502	GLN	0	-0.050	-0.010	32.064	-0.001	-0.001	0.000	0.000	0.000	0.000
362	F	503	ILE	0	-0.003	0.014	34.683	0.004	0.004	0.000	0.000	0.000	0.000
363	F	504	SER	0	-0.061	-0.036	37.450	0.004	0.004	0.000	0.000	0.000	0.000
364	F	505	ARG	1	0.937	0.946	39.805	0.095	0.095	0.000	0.000	0.000	0.000
365	F	506	GLU	-1	-0.951	-0.982	41.431	-0.074	-0.074	0.000	0.000	0.000	0.000
366	F	507	GLN	0	0.122	0.049	37.997	0.000	0.000	0.000	0.000	0.000	0.000
367	F	508	ALA	0	0.044	0.036	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
368	F	509	ARG	1	0.984	0.992	37.386	0.072	0.072	0.000	0.000	0.000	0.000
369	F	510	GLN	0	-0.011	-0.007	39.087	0.005	0.005	0.000	0.000	0.000	0.000
370	F	511	LEU	0	-0.016	-0.014	32.695	0.002	0.002	0.000	0.000	0.000	0.000
371	F	512	LYS	1	0.812	0.931	35.109	0.093	0.093	0.000	0.000	0.000	0.000
372	F	513	TYR	0	-0.075	-0.050	36.479	0.002	0.002	0.000	0.000	0.000	0.000
373	F	514	ASN	0	0.028	0.037	38.467	0.007	0.007	0.000	0.000	0.000	0.000
374	F	515	ARG	1	0.857	0.917	35.429	0.068	0.068	0.000	0.000	0.000	0.000
375	F	516	GLN	0	0.018	0.019	37.600	0.001	0.001	0.000	0.000	0.000	0.000
376	F	517	GLU	-1	-0.827	-0.959	34.391	-0.052	-0.052	0.000	0.000	0.000	0.000
377	F	518	THR	0	-0.038	0.018	30.590	-0.006	-0.006	0.000	0.000	0.000	0.000
378	F	519	ILE	0	0.009	0.016	29.017	0.004	0.004	0.000	0.000	0.000	0.000
379	F	520	ALA	0	-0.001	0.000	31.227	0.005	0.005	0.000	0.000	0.000	0.000
380	F	521	LEU	0	-0.051	-0.027	31.809	0.002	0.002	0.000	0.000	0.000	0.000
381	F	522	SER	0	-0.064	-0.036	35.205	0.001	0.001	0.000	0.000	0.000	0.000
382	F	523	SER	0	0.044	0.030	37.450	-0.003	-0.003	0.000	0.000	0.000	0.000

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