FMO DATABASE

FMODB ID: LZL79

Calculation Name: 5LOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LOI

Chain ID: A

ChEMBL ID:

UniProt ID: G2QDY6

Base Structure: X-ray

Registration Date: 2023-06-21

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6216806.268336
FMO2-HF: Nuclear repulsion	6062329.118914
FMO2-HF: Total energy	-154477.149422
FMO2-MP2: Total energy	-154921.831902

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(A:374:PRO)

Summations of interaction energy for fragment #1(A:374:PRO)

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.
0.952	3.381	0.007	-0.857	-1.578	-0.001

Interaction energy analysis for fragmet #1(A:374:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.029

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	A	376	PHE	0	0.009	-0.008	3.859	-1.043	0.520	-0.018	-0.697	-0.848	-0.001
4	A	377	LEU	0	0.000	-0.005	3.501	-0.318	0.060	0.008	-0.062	-0.324	0.000
5	A	378	LYS	1	0.927	0.967	3.369	1.865	2.353	0.017	-0.098	-0.406	0.000
6	A	379	LEU	0	0.020	0.019	6.425	0.275	0.275	0.000	0.000	0.000	0.000
7	A	380	PHE	0	0.018	-0.017	9.025	0.146	0.146	0.000	0.000	0.000	0.000
8	A	381	LEU	0	0.018	0.023	9.114	0.067	0.067	0.000	0.000	0.000	0.000
9	A	382	ASN	0	-0.044	-0.027	10.498	0.019	0.019	0.000	0.000	0.000	0.000
10	A	383	HIS	0	-0.028	-0.015	12.478	0.094	0.094	0.000	0.000	0.000	0.000
11	A	384	THR	0	0.020	0.027	14.408	0.047	0.047	0.000	0.000	0.000	0.000
12	A	385	THR	0	-0.035	-0.004	16.369	0.016	0.016	0.000	0.000	0.000	0.000
13	A	386	MET	0	-0.007	-0.014	13.644	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	387	HIS	0	-0.033	-0.013	12.995	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	388	GLY	0	-0.022	-0.020	15.145	0.033	0.033	0.000	0.000	0.000	0.000
16	A	389	GLN	0	-0.026	-0.005	14.007	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	390	PRO	0	-0.005	-0.008	17.683	0.018	0.018	0.000	0.000	0.000	0.000
18	A	391	PRO	0	0.034	0.004	19.787	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	392	THR	0	-0.003	0.013	19.666	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	393	PHE	0	0.009	0.015	18.901	0.024	0.024	0.000	0.000	0.000	0.000
21	A	394	ASP	-1	-0.844	-0.933	15.495	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	395	MET	0	-0.039	-0.018	13.724	0.020	0.020	0.000	0.000	0.000	0.000
23	A	396	PHE	0	0.067	0.022	16.690	0.017	0.017	0.000	0.000	0.000	0.000
24	A	397	SER	0	-0.016	-0.024	16.131	0.017	0.017	0.000	0.000	0.000	0.000
25	A	398	ARG	1	0.883	0.953	12.125	0.132	0.132	0.000	0.000	0.000	0.000
26	A	399	PHE	0	0.026	0.028	16.381	0.010	0.010	0.000	0.000	0.000	0.000
27	A	400	CYS	0	-0.009	0.008	18.608	0.017	0.017	0.000	0.000	0.000	0.000
28	A	401	PHE	0	0.018	0.018	21.582	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	402	PRO	0	-0.028	-0.019	24.371	0.006	0.006	0.000	0.000	0.000	0.000
30	A	403	SER	0	-0.075	-0.059	25.324	0.006	0.006	0.000	0.000	0.000	0.000
31	A	404	ASP	-1	-0.850	-0.905	25.266	0.057	0.057	0.000	0.000	0.000	0.000
32	A	405	PRO	0	-0.009	-0.011	21.264	0.002	0.002	0.000	0.000	0.000	0.000
33	A	406	GLU	-1	-0.959	-0.967	19.704	0.106	0.106	0.000	0.000	0.000	0.000
34	A	407	ARG	1	0.783	0.873	20.502	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	408	SER	0	0.049	0.010	18.655	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	409	LEU	0	0.033	0.014	20.753	0.005	0.005	0.000	0.000	0.000	0.000
37	A	410	ALA	0	-0.006	-0.001	20.072	0.001	0.001	0.000	0.000	0.000	0.000
38	A	411	SER	0	-0.059	-0.036	21.252	0.007	0.007	0.000	0.000	0.000	0.000
39	A	412	ILE	0	0.017	0.001	22.965	0.003	0.003	0.000	0.000	0.000	0.000
40	A	413	VAL	0	0.052	0.027	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	414	LEU	0	-0.026	-0.008	22.717	0.001	0.001	0.000	0.000	0.000	0.000
42	A	415	GLN	0	-0.040	-0.036	26.241	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	416	LYS	1	0.940	0.971	28.445	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	417	LEU	0	0.041	0.017	28.262	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	418	PRO	0	-0.055	-0.032	30.236	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	419	GLN	0	-0.096	-0.038	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	420	MET	0	-0.045	0.018	31.731	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	421	GLY	0	0.028	0.015	36.697	0.001	0.001	0.000	0.000	0.000	0.000
49	A	422	SER	0	0.001	0.007	39.688	0.003	0.003	0.000	0.000	0.000	0.000
50	A	423	PRO	0	-0.053	-0.037	42.842	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	424	GLY	0	-0.009	-0.015	43.454	0.000	0.000	0.000	0.000	0.000	0.000
52	A	425	ASP	-1	-0.927	-0.942	43.952	0.004	0.004	0.000	0.000	0.000	0.000
53	A	426	PRO	0	-0.021	-0.023	40.184	0.000	0.000	0.000	0.000	0.000	0.000
54	A	427	THR	0	0.038	0.014	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	428	SER	0	0.001	0.002	41.269	0.000	0.000	0.000	0.000	0.000	0.000
56	A	429	LEU	0	-0.004	0.000	34.625	0.000	0.000	0.000	0.000	0.000	0.000
57	A	430	LEU	0	-0.048	-0.019	35.721	0.000	0.000	0.000	0.000	0.000	0.000
58	A	431	VAL	0	0.034	0.021	36.942	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	432	ASP	-1	-0.803	-0.895	37.260	0.008	0.008	0.000	0.000	0.000	0.000
60	A	433	PHE	0	-0.013	-0.025	28.657	0.001	0.001	0.000	0.000	0.000	0.000
61	A	434	ALA	0	0.023	0.015	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	435	ASP	-1	-0.788	-0.907	34.928	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	436	THR	0	-0.073	-0.042	32.063	0.001	0.001	0.000	0.000	0.000	0.000
64	A	437	LEU	0	-0.033	-0.019	29.002	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	438	ILE	0	0.007	0.001	31.718	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	439	ASP	-1	-0.902	-0.944	33.978	0.002	0.002	0.000	0.000	0.000	0.000
67	A	440	LEU	0	-0.045	-0.024	27.546	0.000	0.000	0.000	0.000	0.000	0.000
68	A	441	TRP	0	-0.007	-0.004	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	442	HIS	0	0.040	0.007	31.671	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	443	GLN	0	-0.014	-0.006	29.862	0.000	0.000	0.000	0.000	0.000	0.000
71	A	444	CYS	0	-0.055	-0.029	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	445	LEU	0	-0.042	-0.016	29.758	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	446	SER	0	-0.083	-0.040	32.734	0.000	0.000	0.000	0.000	0.000	0.000
74	A	447	GLU	-1	-0.783	-0.882	28.535	0.005	0.005	0.000	0.000	0.000	0.000
75	A	448	ARG	1	0.873	0.933	29.475	0.016	0.016	0.000	0.000	0.000	0.000
76	A	449	TYR	0	0.018	0.020	20.341	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	450	TYR	0	0.028	-0.017	26.531	0.000	0.000	0.000	0.000	0.000	0.000
78	A	451	GLY	0	0.008	0.021	22.738	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	452	PRO	0	-0.009	-0.009	23.062	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	453	ILE	0	-0.002	0.009	24.310	0.002	0.002	0.000	0.000	0.000	0.000
81	A	454	TYR	0	0.068	0.038	24.649	0.003	0.003	0.000	0.000	0.000	0.000
82	A	455	HIS	0	-0.030	-0.024	20.720	0.009	0.009	0.000	0.000	0.000	0.000
83	A	456	LEU	0	-0.018	0.003	25.811	0.004	0.004	0.000	0.000	0.000	0.000
84	A	457	VAL	0	0.040	0.019	28.690	0.004	0.004	0.000	0.000	0.000	0.000
85	A	458	SER	0	-0.013	-0.005	27.122	0.003	0.003	0.000	0.000	0.000	0.000
86	A	459	LEU	0	-0.017	-0.017	25.679	0.003	0.003	0.000	0.000	0.000	0.000
87	A	460	LEU	0	-0.005	0.020	29.749	0.004	0.004	0.000	0.000	0.000	0.000
88	A	461	LEU	0	-0.010	0.000	32.291	0.002	0.002	0.000	0.000	0.000	0.000
89	A	462	TYR	0	-0.025	-0.013	28.525	0.002	0.002	0.000	0.000	0.000	0.000
90	A	463	THR	0	-0.067	-0.054	32.120	0.003	0.003	0.000	0.000	0.000	0.000
91	A	464	LEU	0	0.001	0.011	34.807	0.003	0.003	0.000	0.000	0.000	0.000
92	A	465	ASP	-1	-0.928	-0.976	36.906	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	466	LEU	0	-0.047	-0.015	35.854	0.001	0.001	0.000	0.000	0.000	0.000
94	A	467	ASN	0	-0.028	-0.033	38.758	0.001	0.001	0.000	0.000	0.000	0.000
95	A	468	ALA	0	0.060	0.044	41.815	0.002	0.002	0.000	0.000	0.000	0.000
96	A	469	VAL	0	-0.017	-0.019	42.818	0.001	0.001	0.000	0.000	0.000	0.000
97	A	470	GLU	-1	-0.937	-0.954	44.756	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	471	VAL	0	-0.047	-0.024	39.536	0.002	0.002	0.000	0.000	0.000	0.000
99	A	472	ALA	0	0.023	0.012	42.770	0.000	0.000	0.000	0.000	0.000	0.000
100	A	473	PRO	0	-0.015	-0.022	43.729	0.000	0.000	0.000	0.000	0.000	0.000
101	A	474	HIS	0	-0.043	-0.020	43.633	0.001	0.001	0.000	0.000	0.000	0.000
102	A	475	ILE	0	0.052	0.036	38.939	0.000	0.000	0.000	0.000	0.000	0.000
103	A	476	LEU	0	-0.050	-0.015	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	477	SER	0	-0.004	-0.008	44.297	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	478	SER	0	0.002	0.000	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	479	LEU	0	0.021	0.007	37.523	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	480	ILE	0	0.034	0.018	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	481	PRO	0	0.026	0.015	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	482	VAL	0	0.043	0.039	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	483	CYS	0	-0.007	0.024	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	484	ALA	0	0.034	0.018	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	485	THR	0	-0.059	-0.056	38.350	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	486	THR	0	0.005	-0.017	33.267	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	487	CYS	0	-0.030	-0.012	35.724	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	488	ARG	1	0.817	0.859	38.047	0.019	0.019	0.000	0.000	0.000	0.000
116	A	489	LEU	0	-0.028	-0.002	33.467	0.000	0.000	0.000	0.000	0.000	0.000
117	A	490	VAL	0	-0.006	0.003	33.866	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	491	ALA	0	0.027	0.006	36.837	0.000	0.000	0.000	0.000	0.000	0.000
119	A	492	LEU	0	-0.007	-0.003	40.482	0.001	0.001	0.000	0.000	0.000	0.000
120	A	493	PRO	0	-0.014	-0.015	37.258	0.001	0.001	0.000	0.000	0.000	0.000
121	A	494	ARG	1	0.815	0.897	36.225	0.047	0.047	0.000	0.000	0.000	0.000
122	A	495	LEU	0	-0.006	-0.004	41.293	0.000	0.000	0.000	0.000	0.000	0.000
123	A	496	ASN	0	-0.019	-0.007	43.160	0.003	0.003	0.000	0.000	0.000	0.000
124	A	497	SER	0	-0.011	-0.001	41.304	0.001	0.001	0.000	0.000	0.000	0.000
125	A	498	ALA	0	0.009	0.009	43.626	0.002	0.002	0.000	0.000	0.000	0.000
126	A	499	ASP	-1	-0.985	-1.021	43.368	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	500	GLY	0	0.084	0.051	42.284	0.001	0.001	0.000	0.000	0.000	0.000
128	A	501	ASP	-1	-0.812	-0.861	37.646	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	502	LEU	0	0.015	0.000	34.861	0.003	0.003	0.000	0.000	0.000	0.000
130	A	503	SER	0	-0.047	-0.048	34.257	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	504	GLY	0	-0.043	-0.027	34.534	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	505	HIS	0	-0.033	-0.019	36.495	0.003	0.003	0.000	0.000	0.000	0.000
133	A	506	PRO	0	-0.024	-0.006	36.010	0.002	0.002	0.000	0.000	0.000	0.000
134	A	507	ASP	-1	-0.923	-0.946	33.776	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	508	ALA	0	0.056	0.032	33.199	0.002	0.002	0.000	0.000	0.000	0.000
136	A	509	VAL	0	0.012	0.003	28.632	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	510	VAL	0	0.035	0.014	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	511	ARG	1	0.834	0.910	31.248	0.060	0.060	0.000	0.000	0.000	0.000
139	A	512	GLN	0	-0.004	-0.006	24.827	0.001	0.001	0.000	0.000	0.000	0.000
140	A	513	LEU	0	-0.006	0.000	28.135	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	514	CYS	0	-0.018	-0.022	30.199	0.000	0.000	0.000	0.000	0.000	0.000
142	A	515	LEU	0	-0.041	-0.005	26.999	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	516	ASN	0	-0.056	-0.022	24.359	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	517	ILE	0	-0.022	-0.004	26.907	0.002	0.002	0.000	0.000	0.000	0.000
145	A	518	ASP	-1	-0.807	-0.897	29.726	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	519	VAL	0	0.025	0.009	31.961	0.004	0.004	0.000	0.000	0.000	0.000
147	A	520	THR	0	0.058	0.012	35.306	0.004	0.004	0.000	0.000	0.000	0.000
148	A	521	GLN	0	-0.026	-0.012	29.337	0.005	0.005	0.000	0.000	0.000	0.000
149	A	522	CYS	0	-0.032	-0.013	33.967	0.004	0.004	0.000	0.000	0.000	0.000
150	A	523	LEU	0	-0.021	-0.015	36.314	0.004	0.004	0.000	0.000	0.000	0.000
151	A	524	SER	0	-0.033	-0.027	36.809	0.002	0.002	0.000	0.000	0.000	0.000
152	A	525	VAL	0	0.021	0.010	35.193	0.002	0.002	0.000	0.000	0.000	0.000
153	A	526	LEU	0	-0.002	0.002	38.387	0.003	0.003	0.000	0.000	0.000	0.000
154	A	527	TYR	0	-0.003	-0.006	41.722	0.003	0.003	0.000	0.000	0.000	0.000
155	A	528	LEU	0	0.009	0.021	38.080	0.002	0.002	0.000	0.000	0.000	0.000
156	A	529	ALA	0	0.036	0.015	41.524	0.002	0.002	0.000	0.000	0.000	0.000
157	A	530	ALA	0	-0.010	-0.003	43.138	0.002	0.002	0.000	0.000	0.000	0.000
158	A	531	SER	0	-0.065	-0.059	44.718	0.001	0.001	0.000	0.000	0.000	0.000
159	A	532	GLY	0	0.004	0.005	45.286	0.001	0.001	0.000	0.000	0.000	0.000
160	A	533	CYS	0	-0.054	-0.028	46.244	0.002	0.002	0.000	0.000	0.000	0.000
161	A	534	LEU	0	-0.008	0.008	48.838	0.001	0.001	0.000	0.000	0.000	0.000
162	A	535	PRO	0	-0.037	-0.021	51.410	0.001	0.001	0.000	0.000	0.000	0.000
163	A	536	GLN	0	0.033	0.017	50.603	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	537	PRO	0	-0.029	-0.023	54.669	0.001	0.001	0.000	0.000	0.000	0.000
165	A	538	LEU	0	-0.038	-0.003	54.400	0.001	0.001	0.000	0.000	0.000	0.000
166	A	547	PRO	0	-0.030	-0.039	61.792	0.000	0.000	0.000	0.000	0.000	0.000
167	A	548	GLN	0	-0.004	0.009	54.169	0.000	0.000	0.000	0.000	0.000	0.000
168	A	549	ASP	-1	-0.796	-0.881	55.690	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	550	THR	0	-0.005	0.002	55.081	0.000	0.000	0.000	0.000	0.000	0.000
170	A	551	PRO	0	0.141	0.056	49.752	0.000	0.000	0.000	0.000	0.000	0.000
171	A	552	GLN	0	-0.035	-0.009	50.740	0.000	0.000	0.000	0.000	0.000	0.000
172	A	553	LEU	0	-0.042	-0.032	52.280	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	554	GLU	-1	-0.923	-0.963	50.962	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	555	PHE	0	0.031	0.004	44.500	0.000	0.000	0.000	0.000	0.000	0.000
175	A	556	TRP	0	-0.021	-0.033	48.833	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	557	LYS	1	0.809	0.901	51.693	0.007	0.007	0.000	0.000	0.000	0.000
177	A	558	THR	0	-0.040	-0.007	47.337	0.001	0.001	0.000	0.000	0.000	0.000
178	A	559	MET	0	-0.032	0.024	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	560	GLU	-1	-0.772	-0.866	46.708	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	561	LEU	0	0.036	-0.003	49.525	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	562	ASP	-1	-0.864	-0.934	50.074	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	563	PHE	0	-0.014	0.013	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	564	VAL	0	0.034	0.016	46.535	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	565	LEU	0	0.010	-0.006	48.408	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	566	THR	0	-0.088	-0.063	45.687	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	567	MET	0	-0.009	-0.009	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	568	LEU	0	-0.007	-0.011	45.003	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	569	SER	0	-0.002	0.016	46.102	0.000	0.000	0.000	0.000	0.000	0.000
189	A	570	PRO	0	0.002	-0.007	46.189	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	571	LYS	1	0.808	0.900	44.226	0.030	0.030	0.000	0.000	0.000	0.000
191	A	572	ASN	0	-0.022	0.004	41.636	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	573	PRO	0	0.018	0.012	38.028	0.001	0.001	0.000	0.000	0.000	0.000
193	A	574	GLU	-1	-0.779	-0.875	41.173	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	575	GLU	-1	-0.915	-0.937	36.530	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	576	ASP	-1	-0.698	-0.841	37.977	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	577	TRP	0	-0.039	-0.009	40.672	0.002	0.002	0.000	0.000	0.000	0.000
197	A	578	SER	0	-0.004	-0.027	43.392	0.003	0.003	0.000	0.000	0.000	0.000
198	A	579	ALA	0	0.009	0.007	41.051	0.002	0.002	0.000	0.000	0.000	0.000
199	A	580	MET	0	-0.010	0.009	43.143	0.002	0.002	0.000	0.000	0.000	0.000
200	A	581	MET	0	-0.016	-0.005	45.445	0.003	0.003	0.000	0.000	0.000	0.000
201	A	582	ILE	0	-0.062	-0.021	44.602	0.002	0.002	0.000	0.000	0.000	0.000
202	A	583	LEU	0	0.020	0.015	43.882	0.002	0.002	0.000	0.000	0.000	0.000
203	A	584	LEU	0	0.042	0.019	46.926	0.002	0.002	0.000	0.000	0.000	0.000
204	A	585	ARG	1	0.825	0.930	49.500	0.028	0.028	0.000	0.000	0.000	0.000
205	A	586	THR	0	0.004	-0.003	48.055	0.001	0.001	0.000	0.000	0.000	0.000
206	A	587	SER	0	-0.057	-0.028	51.340	0.002	0.002	0.000	0.000	0.000	0.000
207	A	588	VAL	0	0.000	0.000	53.355	0.001	0.001	0.000	0.000	0.000	0.000
208	A	589	ALA	0	0.044	0.044	56.778	0.000	0.000	0.000	0.000	0.000	0.000
209	A	590	PRO	0	-0.044	-0.043	58.351	0.000	0.000	0.000	0.000	0.000	0.000
210	A	591	HIS	0	-0.063	-0.035	61.694	0.000	0.000	0.000	0.000	0.000	0.000
211	A	592	SER	0	0.000	-0.006	58.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	593	ILE	0	-0.006	0.021	57.253	0.000	0.000	0.000	0.000	0.000	0.000
213	A	594	GLY	0	0.057	0.008	53.785	0.000	0.000	0.000	0.000	0.000	0.000
214	A	595	PRO	0	-0.034	-0.002	51.427	0.001	0.001	0.000	0.000	0.000	0.000
215	A	596	ILE	0	-0.018	-0.024	53.488	0.000	0.000	0.000	0.000	0.000	0.000
216	A	597	PRO	0	-0.033	-0.024	55.332	0.000	0.000	0.000	0.000	0.000	0.000
217	A	598	SER	0	0.038	0.021	54.130	0.000	0.000	0.000	0.000	0.000	0.000
218	A	599	SER	0	-0.018	-0.008	56.662	0.000	0.000	0.000	0.000	0.000	0.000
219	A	600	ALA	0	-0.032	-0.021	59.405	0.000	0.000	0.000	0.000	0.000	0.000
220	A	601	THR	0	-0.054	-0.037	61.632	0.000	0.000	0.000	0.000	0.000	0.000
221	A	602	ASN	0	0.033	0.012	59.634	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	603	SER	0	-0.013	0.016	61.235	0.000	0.000	0.000	0.000	0.000	0.000
223	A	604	THR	0	0.047	0.033	62.070	0.000	0.000	0.000	0.000	0.000	0.000
224	A	605	ASN	0	-0.042	-0.033	64.195	0.000	0.000	0.000	0.000	0.000	0.000
225	A	606	ARG	1	1.043	1.011	66.140	0.005	0.005	0.000	0.000	0.000	0.000
226	A	607	ARG	1	0.960	0.988	67.429	0.006	0.006	0.000	0.000	0.000	0.000
227	A	608	SER	0	-0.028	-0.022	64.996	0.000	0.000	0.000	0.000	0.000	0.000
228	A	609	GLU	-1	-0.769	-0.890	61.897	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	610	ALA	0	0.002	0.011	63.400	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	611	LYS	1	0.880	0.934	65.447	0.009	0.009	0.000	0.000	0.000	0.000
231	A	612	ASN	0	-0.035	-0.016	60.494	0.000	0.000	0.000	0.000	0.000	0.000
232	A	613	ALA	0	0.055	0.025	60.651	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	614	ASP	-1	-0.868	-0.932	61.689	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	615	ALA	0	0.029	0.012	62.190	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	616	VAL	0	-0.024	0.007	56.436	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	617	ALA	0	0.030	0.014	58.621	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	618	ALA	0	0.037	0.016	60.326	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	619	THR	0	-0.037	-0.029	56.740	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	620	LEU	0	-0.006	-0.005	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	621	ILE	0	0.016	0.019	56.908	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	622	ASP	-1	-0.821	-0.868	59.661	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	623	CYS	0	-0.035	-0.011	53.551	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	624	VAL	0	0.029	0.010	53.385	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	625	SER	0	-0.026	-0.037	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	626	SER	0	-0.037	-0.022	55.708	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	627	PHE	0	0.060	0.021	51.146	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	628	LEU	0	0.004	0.000	54.870	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	629	CYS	0	-0.076	-0.021	57.148	0.000	0.000	0.000	0.000	0.000	0.000
249	A	630	GLU	-1	-0.964	-0.971	55.749	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	631	PRO	0	0.011	0.015	51.540	0.000	0.000	0.000	0.000	0.000	0.000
251	A	632	PRO	0	0.011	-0.001	47.794	0.000	0.000	0.000	0.000	0.000	0.000
252	A	633	LYS	1	0.951	0.970	47.178	0.033	0.033	0.000	0.000	0.000	0.000
253	A	634	TRP	0	-0.003	0.009	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	635	ALA	0	-0.005	0.009	46.205	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	636	THR	0	0.004	-0.009	47.410	0.002	0.002	0.000	0.000	0.000	0.000
256	A	637	PRO	0	0.061	0.034	50.005	0.000	0.000	0.000	0.000	0.000	0.000
257	A	638	ARG	1	0.694	0.793	52.898	0.032	0.032	0.000	0.000	0.000	0.000
258	A	639	SER	0	-0.009	0.011	48.030	0.000	0.000	0.000	0.000	0.000	0.000
259	A	640	ALA	0	0.084	0.034	48.974	0.001	0.001	0.000	0.000	0.000	0.000
260	A	641	LYS	1	0.838	0.884	42.316	0.051	0.051	0.000	0.000	0.000	0.000
261	A	642	GLU	-1	-0.811	-0.894	48.446	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	643	ILE	0	0.006	0.006	51.552	0.001	0.001	0.000	0.000	0.000	0.000
263	A	644	ALA	0	0.011	0.007	48.858	0.001	0.001	0.000	0.000	0.000	0.000
264	A	645	ALA	0	0.007	0.008	49.250	0.001	0.001	0.000	0.000	0.000	0.000
265	A	646	ARG	1	0.778	0.872	50.654	0.029	0.029	0.000	0.000	0.000	0.000
266	A	647	LEU	0	0.003	0.002	52.810	0.001	0.001	0.000	0.000	0.000	0.000
267	A	648	ALA	0	-0.026	-0.015	49.830	0.001	0.001	0.000	0.000	0.000	0.000
268	A	649	ALA	0	0.026	0.001	51.777	0.001	0.001	0.000	0.000	0.000	0.000
269	A	650	LEU	0	0.003	0.004	54.143	0.001	0.001	0.000	0.000	0.000	0.000
270	A	651	ARG	1	0.871	0.904	52.384	0.028	0.028	0.000	0.000	0.000	0.000
271	A	652	THR	0	0.008	0.016	51.647	0.000	0.000	0.000	0.000	0.000	0.000
272	A	653	LEU	0	0.004	0.014	54.499	0.001	0.001	0.000	0.000	0.000	0.000
273	A	654	MET	0	-0.031	-0.015	57.714	0.001	0.001	0.000	0.000	0.000	0.000
274	A	655	ALA	0	0.020	0.016	54.827	0.001	0.001	0.000	0.000	0.000	0.000
275	A	656	PHE	0	-0.001	-0.003	54.549	0.001	0.001	0.000	0.000	0.000	0.000
276	A	657	ALA	0	-0.006	-0.005	58.759	0.001	0.001	0.000	0.000	0.000	0.000
277	A	658	THR	0	-0.035	-0.026	58.503	0.001	0.001	0.000	0.000	0.000	0.000
278	A	659	GLY	0	0.012	0.021	61.375	0.001	0.001	0.000	0.000	0.000	0.000
279	A	660	HIS	0	0.015	-0.007	62.695	0.000	0.000	0.000	0.000	0.000	0.000
280	A	661	PHE	0	0.034	0.023	61.645	0.000	0.000	0.000	0.000	0.000	0.000
281	A	662	GLY	0	0.050	0.029	61.887	0.000	0.000	0.000	0.000	0.000	0.000
282	A	663	ALA	0	0.014	0.000	62.805	0.000	0.000	0.000	0.000	0.000	0.000
283	A	664	ARG	1	0.695	0.799	65.283	0.011	0.011	0.000	0.000	0.000	0.000
284	A	665	GLN	0	-0.012	-0.013	63.901	0.000	0.000	0.000	0.000	0.000	0.000
285	A	666	ILE	0	-0.049	-0.026	61.006	0.000	0.000	0.000	0.000	0.000	0.000
286	A	667	ALA	0	-0.037	-0.024	65.078	0.000	0.000	0.000	0.000	0.000	0.000
287	A	668	GLU	-1	-0.832	-0.901	68.617	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	669	SER	0	-0.075	-0.012	65.204	0.000	0.000	0.000	0.000	0.000	0.000
289	A	670	ASP	-1	-0.868	-0.948	66.530	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	671	VAL	0	-0.055	-0.033	63.046	0.000	0.000	0.000	0.000	0.000	0.000
291	A	672	ALA	0	0.013	0.004	63.214	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	673	ILE	0	0.055	0.036	64.213	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	674	PRO	0	0.016	0.021	66.975	0.000	0.000	0.000	0.000	0.000	0.000
294	A	675	ARG	1	0.784	0.889	60.480	0.019	0.019	0.000	0.000	0.000	0.000
295	A	676	LEU	0	0.025	0.012	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	677	VAL	0	0.015	0.003	63.834	0.000	0.000	0.000	0.000	0.000	0.000
297	A	678	THR	0	-0.037	-0.044	63.505	0.000	0.000	0.000	0.000	0.000	0.000
298	A	679	VAL	0	-0.008	-0.002	58.858	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	680	LEU	0	-0.007	0.013	62.161	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	681	CYS	0	-0.055	-0.037	64.471	0.000	0.000	0.000	0.000	0.000	0.000
301	A	682	TRP	0	-0.034	-0.012	56.381	0.000	0.000	0.000	0.000	0.000	0.000
302	A	683	ALA	0	0.011	-0.007	60.461	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	684	LEU	0	0.027	0.025	61.720	0.000	0.000	0.000	0.000	0.000	0.000
304	A	685	ASP	-1	-0.748	-0.851	64.997	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	686	ARG	1	0.729	0.854	55.951	0.029	0.029	0.000	0.000	0.000	0.000
306	A	687	LEU	0	-0.021	-0.002	61.031	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	688	TYR	0	-0.077	-0.073	62.773	0.000	0.000	0.000	0.000	0.000	0.000
308	A	689	ASP	-1	-0.797	-0.864	59.208	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	690	SER	0	-0.043	-0.021	61.577	0.000	0.000	0.000	0.000	0.000	0.000
310	A	691	ASP	-1	-0.866	-0.907	56.727	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	692	LEU	0	-0.006	0.003	56.472	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	693	PRO	0	-0.047	-0.041	52.180	0.000	0.000	0.000	0.000	0.000	0.000
313	A	747	PRO	0	0.008	-0.020	45.752	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	748	ASP	-1	-0.848	-0.890	48.596	-0.036	-0.036	0.000	0.000	0.000	0.000
315	A	749	SER	0	0.015	0.014	52.016	0.001	0.001	0.000	0.000	0.000	0.000
316	A	750	MET	0	0.081	0.040	53.703	0.001	0.001	0.000	0.000	0.000	0.000
317	A	751	SER	0	-0.017	-0.019	53.403	0.001	0.001	0.000	0.000	0.000	0.000
318	A	752	LEU	0	-0.030	-0.009	50.441	0.001	0.001	0.000	0.000	0.000	0.000
319	A	753	LEU	0	0.014	0.008	54.979	0.001	0.001	0.000	0.000	0.000	0.000
320	A	754	HIS	0	0.052	0.030	58.386	0.000	0.000	0.000	0.000	0.000	0.000
321	A	755	GLN	0	-0.017	-0.004	53.348	0.001	0.001	0.000	0.000	0.000	0.000
322	A	756	ILE	0	-0.027	-0.016	56.075	0.001	0.001	0.000	0.000	0.000	0.000
323	A	757	ILE	0	0.021	0.018	59.434	0.001	0.001	0.000	0.000	0.000	0.000
324	A	758	ALA	0	0.076	0.052	61.600	0.001	0.001	0.000	0.000	0.000	0.000
325	A	759	GLN	0	-0.007	-0.001	57.199	0.000	0.000	0.000	0.000	0.000	0.000
326	A	760	GLY	0	0.057	0.019	61.600	0.001	0.001	0.000	0.000	0.000	0.000
327	A	761	THR	0	-0.008	-0.021	62.887	0.001	0.001	0.000	0.000	0.000	0.000
328	A	762	ARG	1	0.790	0.879	63.690	0.018	0.018	0.000	0.000	0.000	0.000
329	A	763	LEU	0	-0.009	-0.002	61.077	0.001	0.001	0.000	0.000	0.000	0.000
330	A	764	LEU	0	0.037	0.011	64.713	0.001	0.001	0.000	0.000	0.000	0.000
331	A	765	HIS	1	0.854	0.921	67.584	0.015	0.015	0.000	0.000	0.000	0.000
332	A	766	PHE	0	-0.063	-0.012	65.560	0.001	0.001	0.000	0.000	0.000	0.000
333	A	767	LEU	0	0.005	-0.002	65.031	0.001	0.001	0.000	0.000	0.000	0.000
334	A	768	VAL	0	0.011	0.006	69.278	0.001	0.001	0.000	0.000	0.000	0.000
335	A	769	THR	0	-0.041	-0.040	72.340	0.001	0.001	0.000	0.000	0.000	0.000
336	A	770	ASP	-1	-0.756	-0.858	71.461	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	771	HIS	0	-0.035	-0.023	73.429	0.001	0.001	0.000	0.000	0.000	0.000
338	A	772	ARG	1	0.788	0.894	70.475	0.010	0.010	0.000	0.000	0.000	0.000
339	A	773	THR	0	0.005	-0.007	68.939	0.000	0.000	0.000	0.000	0.000	0.000
340	A	774	SER	0	-0.013	-0.003	72.358	0.000	0.000	0.000	0.000	0.000	0.000
341	A	775	ASP	-1	-0.880	-0.918	75.150	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	776	ALA	0	0.005	0.011	72.840	0.000	0.000	0.000	0.000	0.000	0.000
343	A	777	ALA	0	0.036	-0.001	71.127	0.000	0.000	0.000	0.000	0.000	0.000
344	A	778	ASN	0	-0.020	-0.013	72.842	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	779	ILE	0	-0.027	0.009	76.050	0.000	0.000	0.000	0.000	0.000	0.000
346	A	780	SER	0	0.001	-0.002	74.826	0.000	0.000	0.000	0.000	0.000	0.000
347	A	781	THR	0	-0.005	-0.011	75.907	0.000	0.000	0.000	0.000	0.000	0.000
348	A	782	LYS	1	0.884	0.940	73.565	0.014	0.014	0.000	0.000	0.000	0.000
349	A	783	LEU	0	0.004	0.019	70.244	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	784	ALA	0	0.002	-0.004	70.973	0.000	0.000	0.000	0.000	0.000	0.000
351	A	785	ALA	0	0.039	0.021	68.335	0.000	0.000	0.000	0.000	0.000	0.000
352	A	786	SER	0	0.003	-0.010	65.368	0.000	0.000	0.000	0.000	0.000	0.000
353	A	787	HIS	0	-0.020	-0.015	67.537	0.000	0.000	0.000	0.000	0.000	0.000
354	A	788	GLY	0	0.008	-0.007	69.440	0.000	0.000	0.000	0.000	0.000	0.000
355	A	789	GLY	0	-0.017	0.003	72.356	0.000	0.000	0.000	0.000	0.000	0.000
356	A	790	SER	0	0.066	0.005	73.376	0.000	0.000	0.000	0.000	0.000	0.000
357	A	791	GLN	0	0.002	0.023	75.773	0.000	0.000	0.000	0.000	0.000	0.000
358	A	792	ARG	1	0.842	0.905	66.961	0.020	0.020	0.000	0.000	0.000	0.000
359	A	793	TYR	0	0.056	0.039	71.112	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	794	PHE	0	0.038	0.024	72.606	0.000	0.000	0.000	0.000	0.000	0.000
361	A	795	LEU	0	0.013	-0.004	74.450	0.000	0.000	0.000	0.000	0.000	0.000
362	A	796	THR	0	-0.060	-0.035	69.335	0.000	0.000	0.000	0.000	0.000	0.000
363	A	797	LEU	0	0.037	0.016	71.093	0.000	0.000	0.000	0.000	0.000	0.000
364	A	798	ALA	0	-0.001	-0.001	72.964	0.000	0.000	0.000	0.000	0.000	0.000
365	A	799	ARG	1	0.801	0.891	68.912	0.019	0.019	0.000	0.000	0.000	0.000
366	A	800	LEU	0	-0.006	-0.006	67.285	0.000	0.000	0.000	0.000	0.000	0.000
367	A	801	ASN	0	-0.027	-0.009	71.225	0.000	0.000	0.000	0.000	0.000	0.000
368	A	802	PHE	0	-0.025	-0.019	74.613	0.000	0.000	0.000	0.000	0.000	0.000
369	A	803	ALA	0	0.024	0.000	70.515	0.000	0.000	0.000	0.000	0.000	0.000
370	A	804	GLU	-1	-0.941	-0.981	71.878	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	805	GLU	-1	-0.989	-0.976	74.143	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	806	ASP	-1	-0.853	-0.903	70.588	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	807	LEU	0	0.038	0.015	69.158	0.000	0.000	0.000	0.000	0.000	0.000
374	A	808	VAL	0	-0.039	-0.019	65.084	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	809	LEU	0	-0.073	-0.033	65.433	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	810	GLU	-1	-0.903	-0.945	67.591	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	811	ALA	0	-0.056	-0.028	64.964	0.000	0.000	0.000	0.000	0.000	0.000
378	A	812	GLY	0	-0.033	-0.020	63.168	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	813	ILE	0	-0.080	-0.041	63.243	0.000	0.000	0.000	0.000	0.000	0.000
380	A	814	ASP	-1	-0.841	-0.902	63.720	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	815	ALA	0	0.042	0.013	66.795	0.000	0.000	0.000	0.000	0.000	0.000
382	A	816	GLU	-1	-0.754	-0.840	67.010	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	817	THR	0	-0.066	-0.058	65.360	0.000	0.000	0.000	0.000	0.000	0.000
384	A	818	VAL	0	0.003	0.012	68.344	0.000	0.000	0.000	0.000	0.000	0.000
385	A	819	GLU	-1	-0.940	-0.961	71.595	-0.013	-0.013	0.000	0.000	0.000	0.000
386	A	820	LEU	0	-0.040	-0.034	68.132	0.000	0.000	0.000	0.000	0.000	0.000
387	A	821	ALA	0	0.002	-0.010	70.815	0.000	0.000	0.000	0.000	0.000	0.000
388	A	822	HIS	0	-0.006	0.002	72.529	0.000	0.000	0.000	0.000	0.000	0.000
389	A	823	GLU	-1	-0.834	-0.901	74.952	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	824	LEU	0	-0.052	-0.029	71.098	0.000	0.000	0.000	0.000	0.000	0.000
391	A	825	LEU	0	-0.012	-0.011	75.092	0.000	0.000	0.000	0.000	0.000	0.000
392	A	826	GLU	-1	-0.951	-0.966	77.230	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	827	LEU	0	-0.006	-0.012	76.649	0.000	0.000	0.000	0.000	0.000	0.000
394	A	828	ALA	0	-0.045	-0.008	76.795	0.000	0.000	0.000	0.000	0.000	0.000
395	A	829	VAL	0	-0.077	-0.034	78.933	0.000	0.000	0.000	0.000	0.000	0.000
396	A	830	THR	0	-0.031	-0.031	82.256	0.000	0.000	0.000	0.000	0.000	0.000
397	A	831	PRO	0	-0.019	0.018	81.897	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:374:PRO)