FMO DATABASE

FMODB ID: 1JG9Z

Calculation Name: 1JVA-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JVA

Chain ID: B

ChEMBL ID:

UniProt ID: P17255

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7432952.995243
FMO2-HF: Nuclear repulsion	7263610.040592
FMO2-HF: Total energy	-169342.954651
FMO2-MP2: Total energy	-169839.830904

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:278:ACE )

Summations of interaction energy for fragment #1(B:278:ACE )

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.
0.45	2.282	0.173	-0.85	-1.156	-0.005

Interaction energy analysis for fragmet #1(B:278:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.002

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	280	ILE	0	0.005	0.019	3.829	0.665	1.520	-0.006	-0.375	-0.475	-0.001
4	B	281	TYR	0	-0.022	0.004	3.026	-0.204	0.773	0.179	-0.475	-0.681	-0.004
5	B	282	VAL	0	0.068	0.028	7.349	-0.061	-0.061	0.000	0.000	0.000	0.000
6	B	283	GLY	0	0.018	0.025	10.927	0.062	0.062	0.000	0.000	0.000	0.000
7	B	284	SER	0	-0.043	-0.057	13.338	-0.056	-0.056	0.000	0.000	0.000	0.000
8	B	285	PHE	0	-0.007	-0.019	15.188	0.034	0.034	0.000	0.000	0.000	0.000
9	B	286	ALA	0	0.078	0.035	17.310	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	287	LYS	1	0.998	1.003	18.583	-0.047	-0.047	0.000	0.000	0.000	0.000
11	B	288	GLY	0	-0.004	0.010	20.970	0.008	0.008	0.000	0.000	0.000	0.000
12	B	289	THR	0	-0.058	-0.032	21.369	0.001	0.001	0.000	0.000	0.000	0.000
13	B	290	ASN	0	-0.012	0.002	24.079	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	291	VAL	0	-0.012	-0.013	24.545	0.005	0.005	0.000	0.000	0.000	0.000
15	B	292	LEU	0	-0.001	0.006	27.567	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	293	MET	0	0.041	0.017	28.355	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	294	ALA	0	-0.038	-0.037	31.572	0.001	0.001	0.000	0.000	0.000	0.000
18	B	295	ASP	-1	-0.811	-0.839	33.582	0.000	0.000	0.000	0.000	0.000	0.000
19	B	296	GLY	0	-0.037	-0.023	35.259	0.001	0.001	0.000	0.000	0.000	0.000
20	B	297	SER	0	-0.098	-0.091	34.729	0.003	0.003	0.000	0.000	0.000	0.000
21	B	298	ILE	0	-0.031	-0.028	30.876	0.001	0.001	0.000	0.000	0.000	0.000
22	B	299	GLU	-1	-0.869	-0.949	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	300	CYS	0	-0.070	-0.019	26.122	0.003	0.003	0.000	0.000	0.000	0.000
24	B	301	ILE	0	0.031	0.004	19.807	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	302	GLU	-1	-0.922	-0.979	22.127	0.021	0.021	0.000	0.000	0.000	0.000
26	B	303	ASN	0	-0.050	-0.033	23.081	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	304	ILE	0	0.025	0.047	24.339	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	305	GLU	-1	-0.963	-0.983	24.436	-0.033	-0.033	0.000	0.000	0.000	0.000
29	B	306	VAL	0	-0.015	-0.024	23.296	0.001	0.001	0.000	0.000	0.000	0.000
30	B	307	GLY	0	-0.009	0.010	25.802	0.002	0.002	0.000	0.000	0.000	0.000
31	B	308	ASN	0	-0.035	-0.007	27.832	0.007	0.007	0.000	0.000	0.000	0.000
32	B	309	LYS	1	0.979	0.976	28.518	0.021	0.021	0.000	0.000	0.000	0.000
33	B	310	VAL	0	0.023	0.029	26.167	0.004	0.004	0.000	0.000	0.000	0.000
34	B	311	MET	0	0.001	0.002	29.278	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	312	GLY	0	0.068	0.031	29.584	0.003	0.003	0.000	0.000	0.000	0.000
36	B	313	LYS	1	0.884	0.942	28.265	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	314	ASP	-1	-0.819	-0.920	31.851	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	315	GLY	0	-0.043	-0.021	34.304	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	316	ARG	1	0.908	0.961	34.219	0.005	0.005	0.000	0.000	0.000	0.000
40	B	317	PRO	0	0.014	-0.010	32.508	0.001	0.001	0.000	0.000	0.000	0.000
41	B	318	ARG	1	0.750	0.884	27.404	0.004	0.004	0.000	0.000	0.000	0.000
42	B	319	GLU	-1	-0.941	-0.966	27.501	-0.041	-0.041	0.000	0.000	0.000	0.000
43	B	320	VAL	0	-0.001	0.004	22.641	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	321	ILE	0	0.023	0.004	21.321	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	322	LYS	1	0.948	0.974	15.468	0.183	0.183	0.000	0.000	0.000	0.000
46	B	323	LEU	0	0.027	-0.001	18.885	0.014	0.014	0.000	0.000	0.000	0.000
47	B	324	PRO	0	-0.060	-0.013	13.529	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	325	ARG	1	0.960	0.973	13.573	0.068	0.068	0.000	0.000	0.000	0.000
49	B	326	GLY	0	0.022	0.011	10.299	-0.060	-0.060	0.000	0.000	0.000	0.000
50	B	327	ARG	1	0.882	0.961	9.160	-0.166	-0.166	0.000	0.000	0.000	0.000
51	B	328	GLU	-1	-0.803	-0.922	7.029	0.785	0.785	0.000	0.000	0.000	0.000
52	B	329	THR	0	0.008	0.010	9.021	-0.057	-0.057	0.000	0.000	0.000	0.000
53	B	330	MET	0	-0.021	0.018	11.354	-0.022	-0.022	0.000	0.000	0.000	0.000
54	B	331	TYR	0	0.050	0.008	13.313	0.019	0.019	0.000	0.000	0.000	0.000
55	B	332	SER	0	-0.017	0.001	17.370	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	333	VAL	0	-0.044	-0.021	20.787	0.005	0.005	0.000	0.000	0.000	0.000
57	B	334	VAL	0	0.019	-0.002	23.165	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	335	GLN	0	0.056	0.034	26.825	0.002	0.002	0.000	0.000	0.000	0.000
59	B	336	LYS	1	0.868	0.951	29.228	-0.078	-0.078	0.000	0.000	0.000	0.000
60	B	337	SER	0	0.019	0.007	31.453	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	338	NME	0	0.005	0.021	33.932	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	350	ACE	0	0.030	-0.052	33.824	0.001	0.001	0.000	0.000	0.000	0.000
63	B	351	PRO	0	-0.067	-0.035	34.192	0.001	0.001	0.000	0.000	0.000	0.000
64	B	352	GLU	-1	-0.774	-0.886	36.080	0.042	0.042	0.000	0.000	0.000	0.000
65	B	353	LEU	0	-0.094	0.007	31.590	0.000	0.000	0.000	0.000	0.000	0.000
66	B	354	LEU	0	0.008	0.016	29.887	0.000	0.000	0.000	0.000	0.000	0.000
67	B	355	LYS	1	0.916	0.942	26.387	-0.066	-0.066	0.000	0.000	0.000	0.000
68	B	356	PHE	0	0.025	0.010	20.250	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	357	THR	0	0.050	0.029	18.279	0.009	0.009	0.000	0.000	0.000	0.000
70	B	358	CYS	0	-0.066	-0.001	16.729	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	359	ASN	0	0.138	0.058	11.192	0.016	0.016	0.000	0.000	0.000	0.000
72	B	360	ALA	0	-0.015	-0.021	9.979	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	361	THR	0	-0.014	-0.007	9.085	-0.027	-0.027	0.000	0.000	0.000	0.000
74	B	362	ASN	0	-0.020	0.010	11.130	-0.082	-0.082	0.000	0.000	0.000	0.000
75	B	363	GLU	-1	-0.949	-0.963	14.749	0.064	0.064	0.000	0.000	0.000	0.000
76	B	364	LEU	0	-0.062	-0.043	16.920	-0.018	-0.018	0.000	0.000	0.000	0.000
77	B	365	VAL	0	0.047	0.030	20.117	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	366	VAL	0	-0.060	-0.033	22.553	0.002	0.002	0.000	0.000	0.000	0.000
79	B	367	ARG	1	0.957	0.982	25.062	-0.039	-0.039	0.000	0.000	0.000	0.000
80	B	368	THR	0	-0.005	-0.002	27.164	0.005	0.005	0.000	0.000	0.000	0.000
81	B	369	PRO	0	-0.017	0.004	29.468	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	370	ARG	1	0.875	0.963	32.507	-0.024	-0.024	0.000	0.000	0.000	0.000
83	B	371	SER	0	-0.033	-0.026	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	372	VAL	0	0.056	0.026	36.141	0.000	0.000	0.000	0.000	0.000	0.000
85	B	373	ARG	1	0.931	0.975	38.792	-0.040	-0.040	0.000	0.000	0.000	0.000
86	B	374	ARG	1	0.967	0.993	41.139	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	375	LEU	0	-0.044	-0.017	41.055	0.000	0.000	0.000	0.000	0.000	0.000
88	B	376	SER	0	0.015	0.021	44.823	0.000	0.000	0.000	0.000	0.000	0.000
89	B	377	ARG	1	0.924	0.959	37.885	-0.041	-0.041	0.000	0.000	0.000	0.000
90	B	378	THR	0	0.059	0.038	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	379	ILE	0	-0.062	-0.026	40.500	0.002	0.002	0.000	0.000	0.000	0.000
92	B	380	LYS	1	0.928	0.944	42.190	-0.033	-0.033	0.000	0.000	0.000	0.000
93	B	381	GLY	0	0.036	0.016	45.690	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	382	VAL	0	0.008	0.031	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	383	GLU	-1	-0.882	-0.941	47.199	0.025	0.025	0.000	0.000	0.000	0.000
96	B	384	TYR	0	-0.049	-0.032	44.251	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	385	PHE	0	0.020	0.013	45.608	0.001	0.001	0.000	0.000	0.000	0.000
98	B	386	GLU	-1	-0.831	-0.897	38.286	0.041	0.041	0.000	0.000	0.000	0.000
99	B	387	VAL	0	-0.036	-0.027	38.946	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	388	ILE	0	-0.004	0.003	35.263	0.001	0.001	0.000	0.000	0.000	0.000
101	B	389	THR	0	-0.001	-0.026	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	390	PHE	0	-0.046	0.014	31.053	0.004	0.004	0.000	0.000	0.000	0.000
103	B	391	GLU	-1	-0.879	-0.947	29.777	0.031	0.031	0.000	0.000	0.000	0.000
104	B	392	MET	0	0.007	0.020	22.977	0.009	0.009	0.000	0.000	0.000	0.000
105	B	393	GLY	0	0.013	0.010	25.029	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	394	GLN	0	0.008	-0.006	20.554	0.009	0.009	0.000	0.000	0.000	0.000
107	B	395	LYS	1	0.930	0.970	19.086	-0.142	-0.142	0.000	0.000	0.000	0.000
108	B	396	LYS	1	0.917	0.979	14.969	-0.089	-0.089	0.000	0.000	0.000	0.000
109	B	397	ALA	0	0.044	0.023	12.624	0.007	0.007	0.000	0.000	0.000	0.000
110	B	398	PRO	0	-0.004	-0.012	11.947	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	399	ASP	-1	-0.760	-0.848	7.638	0.456	0.456	0.000	0.000	0.000	0.000
112	B	400	GLY	0	-0.058	-0.036	9.521	-0.063	-0.063	0.000	0.000	0.000	0.000
113	B	401	ARG	1	0.810	0.860	9.500	-0.362	-0.362	0.000	0.000	0.000	0.000
114	B	402	ILE	0	-0.055	-0.023	12.616	0.015	0.015	0.000	0.000	0.000	0.000
115	B	403	VAL	0	0.055	0.031	14.397	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	404	GLU	-1	-0.904	-0.951	16.886	0.028	0.028	0.000	0.000	0.000	0.000
117	B	405	LEU	0	-0.005	-0.009	19.053	0.006	0.006	0.000	0.000	0.000	0.000
118	B	406	VAL	0	0.023	0.012	22.146	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	407	LYS	1	0.812	0.901	23.791	-0.066	-0.066	0.000	0.000	0.000	0.000
120	B	408	GLU	-1	-0.837	-0.898	27.067	0.053	0.053	0.000	0.000	0.000	0.000
121	B	409	VAL	0	-0.052	-0.020	30.143	0.003	0.003	0.000	0.000	0.000	0.000
122	B	410	SER	0	-0.053	-0.065	32.208	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	411	LYS	1	0.921	0.964	34.320	-0.033	-0.033	0.000	0.000	0.000	0.000
124	B	412	SER	0	0.009	-0.003	37.977	0.000	0.000	0.000	0.000	0.000	0.000
125	B	413	TYR	0	-0.041	-0.013	41.076	0.000	0.000	0.000	0.000	0.000	0.000
126	B	414	PRO	0	0.023	0.020	44.293	0.001	0.001	0.000	0.000	0.000	0.000
127	B	415	ILE	0	0.016	0.000	47.731	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	416	SER	0	-0.019	-0.016	50.361	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	417	GLU	-1	-0.904	-0.948	46.993	0.018	0.018	0.000	0.000	0.000	0.000
130	B	418	GLY	0	0.047	0.032	51.550	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	419	PRO	0	-0.090	-0.070	49.177	0.001	0.001	0.000	0.000	0.000	0.000
132	B	420	GLU	-1	-0.848	-0.912	48.476	0.013	0.013	0.000	0.000	0.000	0.000
133	B	421	ARG	1	1.049	1.035	39.739	-0.021	-0.021	0.000	0.000	0.000	0.000
134	B	422	ALA	0	-0.055	-0.027	44.044	0.001	0.001	0.000	0.000	0.000	0.000
135	B	423	ASN	0	-0.001	-0.046	44.206	0.001	0.001	0.000	0.000	0.000	0.000
136	B	424	GLU	-1	-0.850	-0.904	44.075	0.014	0.014	0.000	0.000	0.000	0.000
137	B	425	LEU	0	-0.005	-0.004	37.764	0.000	0.000	0.000	0.000	0.000	0.000
138	B	426	VAL	0	-0.036	-0.033	40.826	0.001	0.001	0.000	0.000	0.000	0.000
139	B	427	GLU	-1	-0.902	-0.956	41.975	0.013	0.013	0.000	0.000	0.000	0.000
140	B	428	SER	0	0.074	0.025	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	429	TYR	0	-0.067	-0.060	33.778	0.000	0.000	0.000	0.000	0.000	0.000
142	B	430	ARG	1	0.865	0.929	38.559	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	431	LYS	1	0.939	0.993	40.981	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	432	ALA	0	-0.021	0.001	35.778	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	433	SER	0	-0.055	-0.034	34.714	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	434	ASN	0	0.054	0.036	36.418	0.001	0.001	0.000	0.000	0.000	0.000
147	B	435	LYS	1	0.867	0.958	31.756	-0.021	-0.021	0.000	0.000	0.000	0.000
148	B	436	ALA	0	0.040	0.008	36.652	0.001	0.001	0.000	0.000	0.000	0.000
149	B	437	TYR	0	-0.002	-0.028	31.356	0.003	0.003	0.000	0.000	0.000	0.000
150	B	438	PHE	0	-0.008	-0.004	28.041	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	439	GLU	-1	-0.911	-0.973	27.809	0.025	0.025	0.000	0.000	0.000	0.000
152	B	440	TRP	0	0.011	-0.005	20.958	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	441	THR	0	0.022	0.003	18.820	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	442	ILE	0	-0.015	0.001	17.445	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	443	GLU	-1	-0.728	-0.836	10.836	0.294	0.294	0.000	0.000	0.000	0.000
156	B	444	ALA	0	0.009	0.005	14.609	0.004	0.004	0.000	0.000	0.000	0.000
157	B	445	ARG	1	0.817	0.907	7.712	-0.655	-0.655	0.000	0.000	0.000	0.000
158	B	446	ASP	-1	-0.814	-0.902	13.290	0.282	0.282	0.000	0.000	0.000	0.000
159	B	447	LEU	0	-0.008	-0.007	15.453	-0.033	-0.033	0.000	0.000	0.000	0.000
160	B	448	SER	0	-0.044	-0.022	16.965	-0.019	-0.019	0.000	0.000	0.000	0.000
161	B	449	LEU	0	-0.010	-0.005	15.147	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	450	LEU	0	-0.059	-0.014	19.319	-0.020	-0.020	0.000	0.000	0.000	0.000
163	B	451	GLY	0	0.027	0.023	22.695	0.002	0.002	0.000	0.000	0.000	0.000
164	B	452	SER	0	0.011	-0.007	26.044	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	453	HIS	0	-0.050	-0.062	28.378	0.000	0.000	0.000	0.000	0.000	0.000
166	B	454	VAL	0	0.039	0.023	25.835	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	455	ARG	1	0.896	0.969	23.119	-0.121	-0.121	0.000	0.000	0.000	0.000
168	B	456	LYS	1	0.938	0.954	26.222	-0.069	-0.069	0.000	0.000	0.000	0.000
169	B	457	ALA	0	-0.029	0.001	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	458	THR	0	0.020	0.006	24.589	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	459	TYR	0	-0.100	-0.037	27.919	0.003	0.003	0.000	0.000	0.000	0.000
172	B	460	GLN	0	0.069	0.038	22.932	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	461	THR	0	-0.008	-0.019	27.083	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	462	TYR	0	-0.006	-0.016	28.788	0.003	0.003	0.000	0.000	0.000	0.000
175	B	463	ALA	0	0.025	0.002	31.340	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	464	PRO	0	-0.025	-0.005	33.402	0.001	0.001	0.000	0.000	0.000	0.000
177	B	465	ILE	0	0.013	0.000	35.388	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	466	LEU	0	-0.032	-0.021	36.892	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	467	TYR	0	0.008	0.009	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	468	GLU	-1	-0.903	-0.929	39.298	0.006	0.006	0.000	0.000	0.000	0.000
181	B	469	ASN	0	-0.038	0.015	42.034	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	470	ASP	-1	-0.801	-0.941	43.669	0.001	0.001	0.000	0.000	0.000	0.000
183	B	471	HIS	0	-0.010	0.012	46.021	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	472	PHE	0	-0.023	-0.013	47.949	0.000	0.000	0.000	0.000	0.000	0.000
185	B	473	PHE	0	-0.012	-0.009	50.672	0.000	0.000	0.000	0.000	0.000	0.000
186	B	474	ASP	-1	-0.885	-0.950	48.743	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	475	TYR	0	-0.113	-0.056	51.822	0.000	0.000	0.000	0.000	0.000	0.000
188	B	476	MET	0	0.015	0.007	53.460	0.000	0.000	0.000	0.000	0.000	0.000
189	B	477	GLN	0	-0.001	0.041	55.749	0.000	0.000	0.000	0.000	0.000	0.000
190	B	478	LYS	1	0.895	0.968	52.543	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	479	SER	0	-0.058	-0.047	57.437	0.000	0.000	0.000	0.000	0.000	0.000
192	B	480	LYS	1	0.918	0.946	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	481	PHE	0	0.059	0.001	58.360	0.000	0.000	0.000	0.000	0.000	0.000
194	B	482	HIS	0	-0.024	0.007	62.695	0.000	0.000	0.000	0.000	0.000	0.000
195	B	483	LEU	0	0.033	0.031	60.560	0.000	0.000	0.000	0.000	0.000	0.000
196	B	484	THR	0	-0.003	-0.017	60.093	0.000	0.000	0.000	0.000	0.000	0.000
197	B	485	ILE	0	-0.016	0.008	57.094	0.000	0.000	0.000	0.000	0.000	0.000
198	B	486	GLU	-1	-0.861	-0.952	57.312	0.004	0.004	0.000	0.000	0.000	0.000
199	B	487	GLY	0	0.016	0.011	57.882	0.001	0.001	0.000	0.000	0.000	0.000
200	B	488	PRO	0	0.050	-0.008	52.960	0.001	0.001	0.000	0.000	0.000	0.000
201	B	489	LYS	1	0.902	0.958	51.248	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	490	VAL	0	0.047	0.034	55.014	0.001	0.001	0.000	0.000	0.000	0.000
203	B	491	LEU	0	0.037	0.026	55.293	0.001	0.001	0.000	0.000	0.000	0.000
204	B	492	ALA	0	0.008	-0.005	52.056	0.001	0.001	0.000	0.000	0.000	0.000
205	B	493	TYR	0	-0.070	-0.049	53.791	0.001	0.001	0.000	0.000	0.000	0.000
206	B	494	LEU	0	0.006	-0.008	55.918	0.001	0.001	0.000	0.000	0.000	0.000
207	B	495	LEU	0	-0.003	0.005	53.072	0.000	0.000	0.000	0.000	0.000	0.000
208	B	496	GLY	0	0.013	0.002	52.961	0.001	0.001	0.000	0.000	0.000	0.000
209	B	497	LEU	0	-0.028	-0.023	53.941	0.001	0.001	0.000	0.000	0.000	0.000
210	B	498	TRP	0	0.001	0.008	53.397	0.001	0.001	0.000	0.000	0.000	0.000
211	B	499	ILE	0	-0.033	-0.036	50.480	0.001	0.001	0.000	0.000	0.000	0.000
212	B	500	GLY	0	-0.037	-0.033	53.823	0.001	0.001	0.000	0.000	0.000	0.000
213	B	501	ASP	-1	-0.794	-0.863	55.119	0.013	0.013	0.000	0.000	0.000	0.000
214	B	502	GLY	0	0.013	0.007	58.240	0.000	0.000	0.000	0.000	0.000	0.000
215	B	503	LEU	0	-0.052	-0.008	58.417	0.001	0.001	0.000	0.000	0.000	0.000
216	B	504	SER	0	0.002	-0.031	55.551	0.000	0.000	0.000	0.000	0.000	0.000
217	B	505	ASP	-1	-0.826	-0.864	57.597	0.010	0.010	0.000	0.000	0.000	0.000
218	B	506	ARG	1	0.852	0.879	60.308	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	507	ALA	0	-0.009	0.031	60.922	0.001	0.001	0.000	0.000	0.000	0.000
220	B	508	THR	0	-0.061	-0.044	61.974	0.000	0.000	0.000	0.000	0.000	0.000
221	B	509	PHE	0	0.041	0.010	60.486	0.001	0.001	0.000	0.000	0.000	0.000
222	B	510	SER	0	-0.071	-0.025	62.090	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	511	VAL	0	0.058	0.024	62.676	0.000	0.000	0.000	0.000	0.000	0.000
224	B	512	ASP	-1	-0.810	-0.899	64.251	0.012	0.012	0.000	0.000	0.000	0.000
225	B	513	SER	0	-0.033	-0.018	66.032	0.000	0.000	0.000	0.000	0.000	0.000
226	B	514	ARG	1	0.829	0.908	66.116	-0.012	-0.012	0.000	0.000	0.000	0.000
227	B	515	ASP	-1	-0.844	-0.911	64.130	0.011	0.011	0.000	0.000	0.000	0.000
228	B	516	THR	0	0.059	0.012	67.324	0.000	0.000	0.000	0.000	0.000	0.000
229	B	517	SER	0	-0.013	0.012	65.539	0.000	0.000	0.000	0.000	0.000	0.000
230	B	518	LEU	0	0.004	0.009	61.557	0.000	0.000	0.000	0.000	0.000	0.000
231	B	519	MET	0	0.015	-0.015	64.746	0.000	0.000	0.000	0.000	0.000	0.000
232	B	520	GLU	-1	-0.930	-0.957	67.399	0.007	0.007	0.000	0.000	0.000	0.000
233	B	521	ARG	1	0.895	0.960	58.813	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	522	VAL	0	-0.024	-0.016	62.917	0.000	0.000	0.000	0.000	0.000	0.000
235	B	523	THR	0	-0.002	0.001	64.690	0.000	0.000	0.000	0.000	0.000	0.000
236	B	524	GLU	-1	-0.944	-0.960	65.130	0.005	0.005	0.000	0.000	0.000	0.000
237	B	525	TYR	0	-0.009	-0.038	58.501	0.000	0.000	0.000	0.000	0.000	0.000
238	B	526	ALA	0	-0.015	-0.006	63.742	0.000	0.000	0.000	0.000	0.000	0.000
239	B	527	GLU	-1	-0.875	-0.937	65.335	0.004	0.004	0.000	0.000	0.000	0.000
240	B	528	LYS	1	0.828	0.921	63.021	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	529	LEU	0	-0.061	-0.008	59.879	0.000	0.000	0.000	0.000	0.000	0.000
242	B	530	ASN	0	-0.053	-0.030	64.146	0.000	0.000	0.000	0.000	0.000	0.000
243	B	531	LEU	0	-0.036	-0.044	64.244	0.000	0.000	0.000	0.000	0.000	0.000
244	B	532	CYS	0	-0.003	0.000	67.578	0.000	0.000	0.000	0.000	0.000	0.000
245	B	533	ALA	0	0.009	-0.001	67.227	0.000	0.000	0.000	0.000	0.000	0.000
246	B	534	GLU	-1	-0.919	-0.965	69.287	0.006	0.006	0.000	0.000	0.000	0.000
247	B	535	TYR	0	-0.034	-0.014	70.750	0.000	0.000	0.000	0.000	0.000	0.000
248	B	536	LYS	1	1.002	0.995	70.681	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	537	ASP	-1	-0.898	-0.955	72.939	0.007	0.007	0.000	0.000	0.000	0.000
250	B	538	ARG	1	0.938	0.973	74.723	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	539	LYS	1	0.910	0.950	75.725	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	540	GLU	-1	-0.923	-0.946	70.632	0.010	0.010	0.000	0.000	0.000	0.000
253	B	541	PRO	0	-0.022	-0.030	73.175	0.000	0.000	0.000	0.000	0.000	0.000
254	B	542	GLN	0	0.010	0.023	67.005	0.001	0.001	0.000	0.000	0.000	0.000
255	B	543	VAL	0	-0.011	0.002	67.616	0.000	0.000	0.000	0.000	0.000	0.000
256	B	544	ALA	0	0.021	0.012	64.614	0.000	0.000	0.000	0.000	0.000	0.000
257	B	545	LYS	1	0.856	0.919	66.509	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	546	THR	0	0.038	0.027	66.759	0.000	0.000	0.000	0.000	0.000	0.000
259	B	547	VAL	0	-0.022	-0.022	65.672	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	548	ASN	0	-0.009	0.005	66.044	0.001	0.001	0.000	0.000	0.000	0.000
261	B	549	LEU	0	0.040	0.016	62.951	0.000	0.000	0.000	0.000	0.000	0.000
262	B	550	TYR	0	-0.025	-0.013	66.860	0.000	0.000	0.000	0.000	0.000	0.000
263	B	551	SER	0	0.032	0.034	67.025	0.000	0.000	0.000	0.000	0.000	0.000
264	B	552	NME	0	0.018	0.017	69.145	0.000	0.000	0.000	0.000	0.000	0.000
265	B	562	ACE	0	0.042	0.013	68.777	0.000	0.000	0.000	0.000	0.000	0.000
266	B	563	LEU	0	-0.039	-0.042	65.994	0.000	0.000	0.000	0.000	0.000	0.000
267	B	564	ASN	0	0.004	0.003	63.480	0.001	0.001	0.000	0.000	0.000	0.000
268	B	565	THR	0	0.089	0.028	61.964	0.000	0.000	0.000	0.000	0.000	0.000
269	B	566	GLU	-1	-0.964	-0.959	63.119	0.003	0.003	0.000	0.000	0.000	0.000
270	B	567	ASN	0	-0.082	-0.018	63.506	0.000	0.000	0.000	0.000	0.000	0.000
271	B	568	PRO	0	0.070	0.037	61.928	0.000	0.000	0.000	0.000	0.000	0.000
272	B	569	LEU	0	0.022	0.003	58.570	0.000	0.000	0.000	0.000	0.000	0.000
273	B	570	TRP	0	-0.001	-0.011	58.466	0.001	0.001	0.000	0.000	0.000	0.000
274	B	571	ASP	-1	-0.813	-0.916	58.069	0.005	0.005	0.000	0.000	0.000	0.000
275	B	572	ALA	0	0.009	0.007	55.595	0.000	0.000	0.000	0.000	0.000	0.000
276	B	573	ILE	0	-0.044	-0.005	53.989	0.000	0.000	0.000	0.000	0.000	0.000
277	B	574	VAL	0	-0.027	-0.015	53.095	0.001	0.001	0.000	0.000	0.000	0.000
278	B	575	GLY	0	-0.044	-0.021	52.565	0.000	0.000	0.000	0.000	0.000	0.000
279	B	576	LEU	0	-0.066	-0.046	49.798	0.000	0.000	0.000	0.000	0.000	0.000
280	B	577	GLY	0	0.030	0.016	48.442	0.001	0.001	0.000	0.000	0.000	0.000
281	B	578	PHE	0	-0.052	-0.031	48.651	0.001	0.001	0.000	0.000	0.000	0.000
282	B	579	LEU	0	-0.008	-0.003	50.656	0.001	0.001	0.000	0.000	0.000	0.000
283	B	580	LYS	1	0.939	0.965	43.274	-0.017	-0.017	0.000	0.000	0.000	0.000
284	B	581	ASP	-1	-0.886	-0.945	47.028	0.016	0.016	0.000	0.000	0.000	0.000
285	B	582	GLY	0	-0.022	-0.003	50.534	0.000	0.000	0.000	0.000	0.000	0.000
286	B	583	VAL	0	-0.045	-0.020	48.782	0.000	0.000	0.000	0.000	0.000	0.000
287	B	584	LYS	1	0.822	0.915	50.795	-0.014	-0.014	0.000	0.000	0.000	0.000
288	B	585	ASN	0	-0.010	-0.015	44.635	0.003	0.003	0.000	0.000	0.000	0.000
289	B	586	ILE	0	0.005	0.023	44.726	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	587	PRO	0	-0.030	0.012	44.139	0.001	0.001	0.000	0.000	0.000	0.000
291	B	588	SER	0	0.017	-0.003	39.407	0.000	0.000	0.000	0.000	0.000	0.000
292	B	589	PHE	0	0.005	0.002	40.940	0.000	0.000	0.000	0.000	0.000	0.000
293	B	590	LEU	0	0.042	0.025	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	591	SER	0	-0.016	-0.024	39.127	0.000	0.000	0.000	0.000	0.000	0.000
295	B	592	THR	0	-0.011	-0.001	37.667	0.000	0.000	0.000	0.000	0.000	0.000
296	B	593	ASP	-1	-0.723	-0.839	40.678	0.004	0.004	0.000	0.000	0.000	0.000
297	B	594	ASN	0	0.043	0.007	44.199	0.001	0.001	0.000	0.000	0.000	0.000
298	B	595	ILE	0	0.022	-0.027	42.227	0.001	0.001	0.000	0.000	0.000	0.000
299	B	596	GLY	0	-0.016	-0.005	46.043	0.001	0.001	0.000	0.000	0.000	0.000
300	B	597	THR	0	0.001	-0.018	48.707	0.000	0.000	0.000	0.000	0.000	0.000
301	B	598	ARG	1	0.808	0.906	40.578	-0.010	-0.010	0.000	0.000	0.000	0.000
302	B	599	GLU	-1	-0.799	-0.880	47.368	0.012	0.012	0.000	0.000	0.000	0.000
303	B	600	THR	0	0.015	0.004	49.286	0.000	0.000	0.000	0.000	0.000	0.000
304	B	601	PHE	0	0.007	0.026	48.274	0.000	0.000	0.000	0.000	0.000	0.000
305	B	602	LEU	0	-0.014	-0.018	45.600	0.001	0.001	0.000	0.000	0.000	0.000
306	B	603	ALA	0	0.009	-0.008	50.157	0.001	0.001	0.000	0.000	0.000	0.000
307	B	604	GLY	0	0.050	0.030	53.423	0.000	0.000	0.000	0.000	0.000	0.000
308	B	605	LEU	0	0.003	0.004	49.561	0.000	0.000	0.000	0.000	0.000	0.000
309	B	606	ILE	0	-0.056	-0.030	50.279	0.001	0.001	0.000	0.000	0.000	0.000
310	B	607	ASP	-1	-0.728	-0.866	54.045	0.012	0.012	0.000	0.000	0.000	0.000
311	B	608	SER	0	-0.118	-0.051	56.307	0.000	0.000	0.000	0.000	0.000	0.000
312	B	609	ASP	-1	-0.915	-0.942	54.856	0.017	0.017	0.000	0.000	0.000	0.000
313	B	610	GLY	0	0.019	-0.003	53.766	0.001	0.001	0.000	0.000	0.000	0.000
314	B	611	TYR	0	-0.067	-0.043	52.508	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	612	VAL	0	0.002	0.001	53.328	0.001	0.001	0.000	0.000	0.000	0.000
316	B	613	THR	0	-0.051	-0.016	52.021	0.000	0.000	0.000	0.000	0.000	0.000
317	B	614	ASP	-1	-0.874	-0.973	52.809	0.017	0.017	0.000	0.000	0.000	0.000
318	B	615	GLU	-1	-0.934	-0.954	53.255	0.022	0.022	0.000	0.000	0.000	0.000
319	B	616	HIS	0	-0.036	-0.008	48.847	0.000	0.000	0.000	0.000	0.000	0.000
320	B	617	GLY	0	0.001	0.005	48.387	0.001	0.001	0.000	0.000	0.000	0.000
321	B	618	ILE	0	-0.050	-0.013	48.806	0.000	0.000	0.000	0.000	0.000	0.000
322	B	619	LYS	1	0.940	0.954	46.753	-0.026	-0.026	0.000	0.000	0.000	0.000
323	B	620	ALA	0	0.006	0.013	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	621	THR	0	-0.054	-0.024	48.508	0.002	0.002	0.000	0.000	0.000	0.000
325	B	622	ILE	0	0.049	0.032	48.656	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	623	LYS	1	0.901	0.959	49.361	-0.021	-0.021	0.000	0.000	0.000	0.000
327	B	624	THR	0	0.083	0.043	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	625	ILE	0	0.026	0.002	49.712	0.001	0.001	0.000	0.000	0.000	0.000
329	B	626	HIS	0	-0.001	0.001	48.885	0.001	0.001	0.000	0.000	0.000	0.000
330	B	627	THR	0	0.026	0.012	42.840	0.000	0.000	0.000	0.000	0.000	0.000
331	B	628	SER	0	0.019	0.009	43.589	0.001	0.001	0.000	0.000	0.000	0.000
332	B	629	VAL	0	0.031	0.014	44.435	0.000	0.000	0.000	0.000	0.000	0.000
333	B	630	ARG	1	0.807	0.883	40.203	-0.033	-0.033	0.000	0.000	0.000	0.000
334	B	631	ASP	-1	-0.810	-0.893	39.464	0.032	0.032	0.000	0.000	0.000	0.000
335	B	632	GLY	0	0.031	0.019	40.400	0.000	0.000	0.000	0.000	0.000	0.000
336	B	633	LEU	0	0.009	0.004	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
337	B	634	VAL	0	-0.015	-0.013	38.099	0.000	0.000	0.000	0.000	0.000	0.000
338	B	635	SER	0	-0.028	0.000	37.794	0.000	0.000	0.000	0.000	0.000	0.000
339	B	636	LEU	0	0.080	0.039	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	637	ALA	0	0.024	-0.002	42.098	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	638	ARG	1	0.908	0.954	35.203	-0.039	-0.039	0.000	0.000	0.000	0.000
342	B	639	SER	0	-0.036	0.016	38.062	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	640	LEU	0	0.031	0.022	39.104	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	641	GLY	0	-0.004	0.013	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	642	LEU	0	-0.044	-0.002	39.656	0.001	0.001	0.000	0.000	0.000	0.000
346	B	643	VAL	0	-0.014	0.009	38.473	0.002	0.002	0.000	0.000	0.000	0.000
347	B	644	VAL	0	-0.014	-0.016	39.060	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	645	SER	0	-0.036	-0.011	39.015	0.003	0.003	0.000	0.000	0.000	0.000
349	B	646	VAL	0	-0.018	-0.016	40.714	-0.003	-0.003	0.000	0.000	0.000	0.000
350	B	647	ASN	0	0.020	0.020	42.555	0.002	0.002	0.000	0.000	0.000	0.000
351	B	648	ALA	0	0.012	0.009	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	649	GLU	-1	-0.911	-0.975	46.573	0.026	0.026	0.000	0.000	0.000	0.000
353	B	650	PRO	0	-0.021	-0.009	49.107	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	651	NME	0	0.024	0.043	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	659	ACE	0	0.017	-0.004	56.468	0.000	0.000	0.000	0.000	0.000	0.000
356	B	660	HIS	0	-0.047	-0.028	56.228	0.000	0.000	0.000	0.000	0.000	0.000
357	B	661	LYS	1	1.003	1.017	53.422	-0.019	-0.019	0.000	0.000	0.000	0.000
358	B	662	ILE	0	-0.017	-0.014	46.930	0.000	0.000	0.000	0.000	0.000	0.000
359	B	663	SER	0	-0.007	-0.008	50.664	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	664	TYR	0	-0.020	-0.017	43.762	0.003	0.003	0.000	0.000	0.000	0.000
361	B	665	ALA	0	0.006	-0.001	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	666	ILE	0	0.011	0.010	43.893	0.002	0.002	0.000	0.000	0.000	0.000
363	B	667	TYR	0	-0.018	-0.018	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	668	MET	0	0.012	-0.006	43.791	0.001	0.001	0.000	0.000	0.000	0.000
365	B	669	SER	0	0.035	0.022	43.057	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	670	GLY	0	0.048	0.003	43.135	0.001	0.001	0.000	0.000	0.000	0.000
367	B	671	GLY	0	0.009	0.008	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	672	ASP	-1	-0.763	-0.894	46.396	0.014	0.014	0.000	0.000	0.000	0.000
369	B	673	VAL	0	-0.039	-0.016	42.205	-0.001	-0.001	0.000	0.000	0.000	0.000
370	B	674	LEU	0	-0.036	-0.022	45.668	0.000	0.000	0.000	0.000	0.000	0.000
371	B	675	LEU	0	-0.005	-0.002	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	676	ASN	0	-0.042	-0.041	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	677	VAL	0	-0.040	-0.007	47.875	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	678	LEU	0	0.057	-0.001	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
375	B	679	SER	0	-0.063	-0.001	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	680	LYS	1	0.830	0.909	50.977	-0.010	-0.010	0.000	0.000	0.000	0.000
377	B	681	CYS	0	-0.089	-0.015	55.329	0.000	0.000	0.000	0.000	0.000	0.000
378	B	682	ALA	0	-0.042	-0.038	57.415	0.000	0.000	0.000	0.000	0.000	0.000
379	B	683	GLY	0	0.002	0.006	59.919	0.000	0.000	0.000	0.000	0.000	0.000
380	B	684	SER	0	-0.007	-0.014	61.219	0.000	0.000	0.000	0.000	0.000	0.000
381	B	685	LYS	1	0.890	0.928	60.541	-0.012	-0.012	0.000	0.000	0.000	0.000
382	B	686	LYS	1	0.837	0.939	56.756	-0.014	-0.014	0.000	0.000	0.000	0.000
383	B	687	PHE	0	0.033	0.033	56.484	0.001	0.001	0.000	0.000	0.000	0.000
384	B	688	ARG	1	0.805	0.898	54.645	-0.014	-0.014	0.000	0.000	0.000	0.000
385	B	689	PRO	0	0.020	0.009	56.460	0.000	0.000	0.000	0.000	0.000	0.000
386	B	690	ALA	0	0.027	0.008	54.123	0.001	0.001	0.000	0.000	0.000	0.000
387	B	691	PRO	0	-0.012	-0.001	50.009	0.000	0.000	0.000	0.000	0.000	0.000
388	B	692	ALA	0	0.003	0.012	52.474	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	693	ALA	0	-0.011	-0.014	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	694	ALA	0	-0.018	0.004	48.188	0.000	0.000	0.000	0.000	0.000	0.000
391	B	695	PHE	0	0.004	0.005	44.558	0.001	0.001	0.000	0.000	0.000	0.000
392	B	696	ALA	0	0.019	0.013	40.706	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	697	ARG	1	0.861	0.913	40.136	-0.011	-0.011	0.000	0.000	0.000	0.000
394	B	698	GLU	-1	-0.952	-0.975	37.166	0.021	0.021	0.000	0.000	0.000	0.000
395	B	699	CYS	0	-0.041	-0.013	32.437	0.000	0.000	0.000	0.000	0.000	0.000
396	B	700	ARG	1	0.898	0.960	34.229	-0.025	-0.025	0.000	0.000	0.000	0.000
397	B	701	GLY	0	0.032	-0.005	31.570	0.002	0.002	0.000	0.000	0.000	0.000
398	B	702	PHE	0	-0.038	-0.020	26.905	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	703	TYR	0	0.013	0.003	29.418	0.005	0.005	0.000	0.000	0.000	0.000
400	B	704	PHE	0	0.007	-0.021	22.579	-0.002	-0.002	0.000	0.000	0.000	0.000
401	B	705	GLU	-1	-0.978	-0.990	25.407	0.099	0.099	0.000	0.000	0.000	0.000
402	B	706	LEU	0	-0.023	-0.008	17.901	-0.006	-0.006	0.000	0.000	0.000	0.000
403	B	707	GLN	0	-0.016	-0.005	21.140	0.015	0.015	0.000	0.000	0.000	0.000
404	B	708	GLU	-1	-0.903	-0.957	14.415	0.398	0.398	0.000	0.000	0.000	0.000
405	B	709	LEU	0	-0.046	-0.019	16.489	-0.029	-0.029	0.000	0.000	0.000	0.000
406	B	710	LYS	1	0.874	0.925	15.325	-0.123	-0.123	0.000	0.000	0.000	0.000
407	B	711	GLU	-1	-0.914	-0.957	8.984	0.455	0.455	0.000	0.000	0.000	0.000
408	B	712	ASP	-1	-0.884	-0.942	12.996	0.127	0.127	0.000	0.000	0.000	0.000
409	B	713	ASP	-1	-0.904	-0.957	12.910	0.085	0.085	0.000	0.000	0.000	0.000
410	B	714	TYR	0	-0.056	-0.031	8.895	0.022	0.022	0.000	0.000	0.000	0.000
411	B	715	TYR	0	-0.026	-0.039	14.629	-0.039	-0.039	0.000	0.000	0.000	0.000
412	B	716	GLY	0	0.087	0.041	16.865	0.022	0.022	0.000	0.000	0.000	0.000
413	B	717	ILE	0	-0.001	0.006	17.739	-0.015	-0.015	0.000	0.000	0.000	0.000
414	B	718	THR	0	-0.060	-0.032	17.417	0.002	0.002	0.000	0.000	0.000	0.000
415	B	719	LEU	0	-0.010	-0.005	20.042	-0.001	-0.001	0.000	0.000	0.000	0.000
416	B	720	SER	0	0.021	-0.053	22.411	-0.011	-0.011	0.000	0.000	0.000	0.000
417	B	721	ASP	-1	-0.890	-0.926	20.844	-0.084	-0.084	0.000	0.000	0.000	0.000
418	B	722	ASP	-1	-0.920	-0.895	23.474	-0.037	-0.037	0.000	0.000	0.000	0.000
419	B	723	SER	0	-0.045	-0.033	25.219	0.009	0.009	0.000	0.000	0.000	0.000
420	B	724	ASP	-1	-0.844	-0.913	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	725	HIS	0	-0.049	-0.027	21.600	0.012	0.012	0.000	0.000	0.000	0.000
422	B	726	GLN	0	0.007	-0.018	22.509	0.009	0.009	0.000	0.000	0.000	0.000
423	B	727	PHE	0	0.016	0.007	21.603	-0.006	-0.006	0.000	0.000	0.000	0.000
424	B	728	LEU	0	-0.055	-0.017	26.299	0.007	0.007	0.000	0.000	0.000	0.000
425	B	729	LEU	0	0.047	0.028	23.383	-0.002	-0.002	0.000	0.000	0.000	0.000
426	B	730	ALA	0	0.031	0.007	27.412	-0.002	-0.002	0.000	0.000	0.000	0.000
427	B	731	ASN	0	-0.057	-0.018	27.773	-0.004	-0.004	0.000	0.000	0.000	0.000
428	B	732	GLN	0	-0.019	-0.048	31.014	0.002	0.002	0.000	0.000	0.000	0.000
429	B	733	VAL	0	-0.022	-0.002	25.798	-0.001	-0.001	0.000	0.000	0.000	0.000
430	B	734	VAL	0	-0.019	-0.014	25.951	-0.004	-0.004	0.000	0.000	0.000	0.000
431	B	735	VAL	0	-0.030	-0.004	21.739	0.009	0.009	0.000	0.000	0.000	0.000
432	B	736	HIS	1	0.902	0.930	18.427	-0.026	-0.026	0.000	0.000	0.000	0.000
433	B	737	SER	0	0.038	0.025	19.898	0.002	0.002	0.000	0.000	0.000	0.000
434	B	738	SER	0	0.016	0.011	15.681	0.010	0.010	0.000	0.000	0.000	0.000
435	B	739	GLY	0	0.015	0.028	15.708	-0.026	-0.026	0.000	0.000	0.000	0.000
436	B	740	GLU	-1	-0.960	-0.992	10.566	-0.387	-0.387	0.000	0.000	0.000	0.000
437	B	741	ARG	1	0.862	0.924	7.343	-0.152	-0.152	0.000	0.000	0.000	0.000
438	B	742	NME	0	0.003	0.001	8.869	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:278:ACE )