FMO DATABASE

FMODB ID: Q8Q9Y

Calculation Name: 3MYD-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MYD

Chain ID: A

ChEMBL ID:

UniProt ID: O06758

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	349
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5309694.767878
FMO2-HF: Nuclear repulsion	5173713.450608
FMO2-HF: Total energy	-135981.31727
FMO2-MP2: Total energy	-136380.98521

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:384:ACE )

Summations of interaction energy for fragment #1(A:384: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.
0.842	1.939	-0.006	-0.473	-0.618	-0.001

Interaction energy analysis for fragmet #1(A:384:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.028

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	386	GLU	-1	-0.976	-0.981	3.846	0.426	1.523	-0.006	-0.473	-0.618	-0.001
4	A	387	GLN	0	-0.071	-0.052	6.864	0.541	0.541	0.000	0.000	0.000	0.000
5	A	388	ALA	0	0.020	0.012	9.527	0.160	0.160	0.000	0.000	0.000	0.000
6	A	389	ILE	0	-0.012	-0.015	10.325	0.113	0.113	0.000	0.000	0.000	0.000
7	A	390	ASP	-1	-0.870	-0.939	10.704	-0.466	-0.466	0.000	0.000	0.000	0.000
8	A	391	GLU	-1	-0.986	-0.985	13.304	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	392	VAL	0	-0.079	-0.032	15.280	0.063	0.063	0.000	0.000	0.000	0.000
10	A	393	LEU	0	-0.062	-0.040	16.000	0.047	0.047	0.000	0.000	0.000	0.000
11	A	394	LYS	1	0.931	0.998	17.244	0.287	0.287	0.000	0.000	0.000	0.000
12	A	395	ILE	0	-0.015	0.002	18.884	0.019	0.019	0.000	0.000	0.000	0.000
13	A	396	GLU	-1	-0.936	-0.984	22.039	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	397	PHE	0	-0.049	-0.041	20.204	0.017	0.017	0.000	0.000	0.000	0.000
15	A	398	LEU	0	0.044	0.020	25.515	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	399	GLU	-1	-0.925	-0.985	20.771	-0.178	-0.178	0.000	0.000	0.000	0.000
17	A	400	LEU	0	0.007	0.021	25.086	0.001	0.001	0.000	0.000	0.000	0.000
18	A	401	ALA	0	-0.011	-0.014	22.510	0.000	0.000	0.000	0.000	0.000	0.000
19	A	402	LEU	0	-0.001	-0.020	24.249	0.007	0.007	0.000	0.000	0.000	0.000
20	A	403	GLY	0	0.086	0.061	24.200	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	404	TYR	0	-0.001	-0.018	24.178	0.005	0.005	0.000	0.000	0.000	0.000
22	A	405	GLN	0	-0.012	-0.015	26.016	0.004	0.004	0.000	0.000	0.000	0.000
23	A	406	LEU	0	-0.023	-0.009	28.815	0.003	0.003	0.000	0.000	0.000	0.000
24	A	407	ILE	0	0.011	0.022	24.413	0.000	0.000	0.000	0.000	0.000	0.000
25	A	408	SER	0	-0.020	-0.010	28.585	0.000	0.000	0.000	0.000	0.000	0.000
26	A	409	LEU	0	0.029	0.013	31.929	0.002	0.002	0.000	0.000	0.000	0.000
27	A	410	ALA	0	-0.059	-0.032	29.584	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	411	ASP	-1	-0.884	-0.941	31.225	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	412	MET	0	0.041	0.010	32.421	0.001	0.001	0.000	0.000	0.000	0.000
30	A	413	LYS	1	0.849	0.934	31.360	0.007	0.007	0.000	0.000	0.000	0.000
31	A	414	GLN	0	-0.024	-0.006	34.206	0.001	0.001	0.000	0.000	0.000	0.000
32	A	415	GLY	0	-0.019	-0.005	36.698	0.000	0.000	0.000	0.000	0.000	0.000
33	A	416	GLY	0	0.004	0.018	35.584	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	417	ASP	-1	-0.808	-0.919	36.238	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	418	LEU	0	0.006	0.002	30.919	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	419	LEU	0	0.045	0.030	28.904	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	420	GLU	-1	-0.962	-0.962	32.700	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	421	ARG	1	0.938	0.971	36.010	0.030	0.030	0.000	0.000	0.000	0.000
39	A	422	ILE	0	0.007	0.008	30.591	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	423	ARG	1	0.824	0.881	30.969	0.041	0.041	0.000	0.000	0.000	0.000
41	A	424	GLY	0	0.001	-0.001	33.814	0.000	0.000	0.000	0.000	0.000	0.000
42	A	425	ILE	0	0.027	0.025	34.605	0.002	0.002	0.000	0.000	0.000	0.000
43	A	426	ARG	1	0.932	0.964	33.525	0.067	0.067	0.000	0.000	0.000	0.000
44	A	427	LYS	1	0.934	0.959	36.326	0.043	0.043	0.000	0.000	0.000	0.000
45	A	428	LYS	1	0.967	1.000	39.677	0.039	0.039	0.000	0.000	0.000	0.000
46	A	429	ILE	0	0.043	0.023	37.515	0.001	0.001	0.000	0.000	0.000	0.000
47	A	430	ALA	0	-0.020	0.005	39.492	0.001	0.001	0.000	0.000	0.000	0.000
48	A	431	SER	0	-0.042	-0.030	41.061	0.001	0.001	0.000	0.000	0.000	0.000
49	A	432	ASP	-1	-0.900	-0.950	43.876	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	433	TYR	0	-0.022	-0.041	41.647	0.001	0.001	0.000	0.000	0.000	0.000
51	A	434	GLY	0	-0.004	0.009	43.312	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	435	PHE	0	0.024	0.015	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	436	LEU	0	-0.058	-0.035	36.306	0.002	0.002	0.000	0.000	0.000	0.000
54	A	437	MET	0	0.024	0.038	32.804	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	438	PRO	0	-0.007	-0.010	28.635	0.005	0.005	0.000	0.000	0.000	0.000
56	A	439	GLN	0	-0.060	-0.028	29.071	0.000	0.000	0.000	0.000	0.000	0.000
57	A	440	ILE	0	0.036	0.015	28.336	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	441	ARG	1	0.880	0.950	22.338	0.128	0.128	0.000	0.000	0.000	0.000
59	A	442	ILE	0	-0.005	-0.005	25.298	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	443	ARG	1	0.927	0.973	15.265	0.189	0.189	0.000	0.000	0.000	0.000
61	A	444	ASP	-1	-0.889	-0.916	20.024	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	445	ASN	0	-0.004	-0.037	19.321	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	446	LEU	0	0.011	-0.009	18.315	0.010	0.010	0.000	0.000	0.000	0.000
64	A	447	GLN	0	-0.010	0.005	16.194	0.024	0.024	0.000	0.000	0.000	0.000
65	A	448	LEU	0	-0.035	0.002	20.005	0.001	0.001	0.000	0.000	0.000	0.000
66	A	449	PRO	0	0.040	0.014	23.547	0.010	0.010	0.000	0.000	0.000	0.000
67	A	450	PRO	0	0.028	0.014	26.515	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	451	THR	0	0.013	-0.001	27.809	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	452	HIS	0	-0.021	-0.016	27.836	0.000	0.000	0.000	0.000	0.000	0.000
70	A	453	TYR	0	-0.058	-0.069	27.313	0.000	0.000	0.000	0.000	0.000	0.000
71	A	454	GLU	-1	-0.865	-0.943	22.611	-0.135	-0.135	0.000	0.000	0.000	0.000
72	A	455	ILE	0	-0.005	-0.008	26.118	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	456	LYS	1	0.922	0.966	19.278	0.198	0.198	0.000	0.000	0.000	0.000
74	A	457	LEU	0	0.033	0.021	25.314	0.004	0.004	0.000	0.000	0.000	0.000
75	A	458	LYS	1	0.924	0.962	23.546	0.141	0.141	0.000	0.000	0.000	0.000
76	A	459	GLY	0	-0.031	-0.017	20.705	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	460	ILE	0	-0.004	0.011	21.431	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	461	VAL	0	0.022	0.007	23.317	0.008	0.008	0.000	0.000	0.000	0.000
79	A	462	ILE	0	-0.037	-0.017	25.731	0.004	0.004	0.000	0.000	0.000	0.000
80	A	463	GLY	0	-0.005	-0.004	28.815	0.009	0.009	0.000	0.000	0.000	0.000
81	A	464	GLU	-1	-0.923	-0.951	27.527	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	465	GLY	0	0.024	0.007	30.198	0.005	0.005	0.000	0.000	0.000	0.000
83	A	466	MET	0	-0.049	-0.004	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	467	VAL	0	0.012	0.005	33.322	0.002	0.002	0.000	0.000	0.000	0.000
85	A	468	MET	0	-0.009	-0.008	34.907	0.001	0.001	0.000	0.000	0.000	0.000
86	A	469	PRO	0	-0.005	0.000	33.605	0.001	0.001	0.000	0.000	0.000	0.000
87	A	470	ASP	-1	-0.900	-0.951	36.230	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	471	LYS	1	0.830	0.924	39.094	0.017	0.017	0.000	0.000	0.000	0.000
89	A	472	PHE	0	0.015	-0.022	41.421	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	473	LEU	0	0.016	0.026	41.903	0.001	0.001	0.000	0.000	0.000	0.000
91	A	474	ALA	0	0.004	0.011	44.545	0.000	0.000	0.000	0.000	0.000	0.000
92	A	475	MET	0	0.007	-0.016	46.568	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	476	ASN	0	0.072	0.033	49.590	0.001	0.001	0.000	0.000	0.000	0.000
94	A	477	THR	0	0.013	-0.002	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	478	GLY	0	0.016	0.008	53.406	0.000	0.000	0.000	0.000	0.000	0.000
96	A	479	PHE	0	-0.050	-0.034	56.815	0.001	0.001	0.000	0.000	0.000	0.000
97	A	480	VAL	0	-0.036	-0.001	54.873	0.001	0.001	0.000	0.000	0.000	0.000
98	A	481	ASN	0	-0.087	-0.035	58.117	0.000	0.000	0.000	0.000	0.000	0.000
99	A	482	ARG	1	0.876	0.937	59.475	0.012	0.012	0.000	0.000	0.000	0.000
100	A	483	GLU	-1	-0.920	-0.974	55.077	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	484	ILE	0	-0.045	-0.021	51.469	0.001	0.001	0.000	0.000	0.000	0.000
102	A	485	GLU	-1	-0.949	-0.971	52.096	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	486	GLY	0	-0.001	-0.017	48.448	0.000	0.000	0.000	0.000	0.000	0.000
104	A	487	ILE	0	-0.064	-0.023	42.325	0.000	0.000	0.000	0.000	0.000	0.000
105	A	488	PRO	0	0.030	0.022	45.201	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	489	THR	0	-0.039	-0.026	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	490	LYS	1	0.910	0.968	41.473	0.032	0.032	0.000	0.000	0.000	0.000
108	A	491	GLU	-1	-0.783	-0.900	40.557	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	492	PRO	0	-0.025	-0.020	36.585	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	493	ALA	0	-0.072	-0.035	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	494	PHE	0	-0.035	-0.030	39.857	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	495	GLY	0	0.003	0.020	42.133	0.001	0.001	0.000	0.000	0.000	0.000
113	A	496	MET	0	-0.049	-0.005	43.044	0.002	0.002	0.000	0.000	0.000	0.000
114	A	497	ASP	-1	-0.886	-0.943	44.963	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	498	ALA	0	-0.023	-0.018	44.580	0.000	0.000	0.000	0.000	0.000	0.000
116	A	499	LEU	0	0.000	0.002	46.384	0.000	0.000	0.000	0.000	0.000	0.000
117	A	500	TRP	0	0.030	0.014	38.689	0.000	0.000	0.000	0.000	0.000	0.000
118	A	501	ILE	0	-0.004	-0.012	44.297	0.002	0.002	0.000	0.000	0.000	0.000
119	A	502	ASP	-1	-0.836	-0.944	45.246	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	503	ALA	0	0.066	0.025	45.562	0.000	0.000	0.000	0.000	0.000	0.000
121	A	504	LYS	1	0.911	0.958	47.231	0.008	0.008	0.000	0.000	0.000	0.000
122	A	505	ASN	0	0.002	-0.008	49.398	0.000	0.000	0.000	0.000	0.000	0.000
123	A	506	LYS	1	0.906	0.974	46.792	0.016	0.016	0.000	0.000	0.000	0.000
124	A	507	GLU	-1	-0.928	-0.956	51.183	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	508	GLU	-1	-0.825	-0.922	54.728	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	509	ALA	0	-0.018	-0.010	52.338	0.000	0.000	0.000	0.000	0.000	0.000
127	A	510	ILE	0	-0.011	-0.019	51.967	0.000	0.000	0.000	0.000	0.000	0.000
128	A	511	ILE	0	-0.032	0.001	55.361	0.000	0.000	0.000	0.000	0.000	0.000
129	A	512	GLN	0	-0.015	-0.006	57.002	0.000	0.000	0.000	0.000	0.000	0.000
130	A	513	GLY	0	0.036	0.031	57.544	0.000	0.000	0.000	0.000	0.000	0.000
131	A	514	TYR	0	-0.019	0.001	51.537	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	515	THR	0	0.015	0.022	48.788	0.000	0.000	0.000	0.000	0.000	0.000
133	A	516	ILE	0	-0.040	-0.034	46.775	0.000	0.000	0.000	0.000	0.000	0.000
134	A	517	ILE	0	-0.014	-0.007	42.264	0.000	0.000	0.000	0.000	0.000	0.000
135	A	518	ASP	-1	-0.850	-0.904	41.361	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	519	PRO	0	0.055	0.015	36.957	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	520	SER	0	0.047	0.013	35.777	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	521	THR	0	-0.015	-0.029	36.759	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	522	VAL	0	-0.002	0.027	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	523	ILE	0	0.033	0.018	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	524	ALA	0	-0.003	-0.011	34.938	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	525	THR	0	-0.025	-0.016	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	526	HIS	0	0.058	0.076	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	527	THR	0	-0.009	-0.028	31.715	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	528	SER	0	-0.053	-0.032	34.175	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	529	GLU	-1	-0.790	-0.898	37.126	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	530	LEU	0	-0.009	0.004	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	531	VAL	0	-0.030	-0.025	33.188	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	532	LYS	1	0.818	0.897	35.038	0.047	0.047	0.000	0.000	0.000	0.000
150	A	533	LYS	1	0.941	0.987	35.482	0.070	0.070	0.000	0.000	0.000	0.000
151	A	534	TYR	0	-0.009	-0.002	32.159	0.000	0.000	0.000	0.000	0.000	0.000
152	A	535	ALA	0	0.006	0.003	34.496	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	536	GLU	-1	-0.848	-0.932	36.466	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	537	ASP	-1	-0.890	-0.939	31.496	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	538	PHE	0	-0.077	-0.040	30.286	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	539	ILE	0	0.008	0.026	33.828	0.003	0.003	0.000	0.000	0.000	0.000
157	A	540	THR	0	0.045	0.016	31.356	0.002	0.002	0.000	0.000	0.000	0.000
158	A	541	LYS	1	0.951	0.949	34.217	0.092	0.092	0.000	0.000	0.000	0.000
159	A	542	ASP	-1	-0.885	-0.950	32.893	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	543	GLU	-1	-0.837	-0.905	35.527	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	544	VAL	0	-0.003	-0.010	37.008	0.005	0.005	0.000	0.000	0.000	0.000
162	A	545	LYS	1	0.932	0.964	37.077	0.071	0.071	0.000	0.000	0.000	0.000
163	A	546	SER	0	0.022	0.019	38.059	0.004	0.004	0.000	0.000	0.000	0.000
164	A	547	LEU	0	-0.004	-0.005	40.101	0.003	0.003	0.000	0.000	0.000	0.000
165	A	548	LEU	0	0.024	0.016	42.655	0.003	0.003	0.000	0.000	0.000	0.000
166	A	549	GLU	-1	-0.906	-0.946	41.285	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	550	ARG	1	0.894	0.934	39.108	0.055	0.055	0.000	0.000	0.000	0.000
168	A	551	LEU	0	0.034	0.027	45.033	0.002	0.002	0.000	0.000	0.000	0.000
169	A	552	ALA	0	-0.032	-0.037	47.642	0.002	0.002	0.000	0.000	0.000	0.000
170	A	553	LYS	1	0.783	0.890	44.457	0.042	0.042	0.000	0.000	0.000	0.000
171	A	554	ASP	-1	-0.940	-0.965	50.103	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	555	TYR	0	0.044	0.030	52.416	0.002	0.002	0.000	0.000	0.000	0.000
173	A	556	PRO	0	-0.002	0.003	52.211	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	557	THR	0	0.025	-0.002	53.296	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	558	ILE	0	0.082	0.053	53.394	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	559	VAL	0	-0.025	0.015	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	560	GLU	-1	-0.885	-0.934	50.419	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	561	GLU	-1	-0.802	-0.889	52.426	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	562	SER	0	0.015	-0.013	50.008	0.000	0.000	0.000	0.000	0.000	0.000
180	A	563	LYS	1	0.763	0.876	48.074	0.037	0.037	0.000	0.000	0.000	0.000
181	A	564	LYS	1	0.777	0.879	49.991	0.030	0.030	0.000	0.000	0.000	0.000
182	A	565	ILE	0	-0.019	0.004	48.627	0.000	0.000	0.000	0.000	0.000	0.000
183	A	566	PRO	0	0.016	0.012	46.838	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	567	THR	0	0.035	-0.004	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	568	GLY	0	-0.045	-0.021	41.739	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	569	ALA	0	0.042	0.025	42.743	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	570	ILE	0	0.056	0.033	44.690	0.000	0.000	0.000	0.000	0.000	0.000
188	A	571	ARG	1	0.861	0.928	34.314	0.081	0.081	0.000	0.000	0.000	0.000
189	A	572	SER	0	0.022	0.000	41.840	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	573	VAL	0	0.027	0.022	42.804	0.000	0.000	0.000	0.000	0.000	0.000
191	A	574	LEU	0	-0.014	-0.015	42.394	0.000	0.000	0.000	0.000	0.000	0.000
192	A	575	GLN	0	-0.038	-0.017	36.453	0.001	0.001	0.000	0.000	0.000	0.000
193	A	576	ALA	0	0.025	0.016	41.127	0.000	0.000	0.000	0.000	0.000	0.000
194	A	577	LEU	0	-0.013	-0.002	43.937	0.001	0.001	0.000	0.000	0.000	0.000
195	A	578	LEU	0	-0.006	-0.010	39.705	0.001	0.001	0.000	0.000	0.000	0.000
196	A	579	HIS	1	0.786	0.878	39.542	0.063	0.063	0.000	0.000	0.000	0.000
197	A	580	GLU	-1	-0.808	-0.875	41.624	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	581	LYS	1	0.928	0.962	42.217	0.051	0.051	0.000	0.000	0.000	0.000
199	A	582	ILE	0	0.001	0.006	44.285	0.003	0.003	0.000	0.000	0.000	0.000
200	A	583	PRO	0	-0.070	-0.036	45.032	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	584	ILE	0	0.020	0.005	41.758	0.001	0.001	0.000	0.000	0.000	0.000
202	A	585	LYS	1	0.875	0.941	45.994	0.038	0.038	0.000	0.000	0.000	0.000
203	A	586	ASP	-1	-0.873	-0.912	47.131	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	587	MET	0	0.036	0.003	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	588	LEU	0	0.018	0.036	49.233	0.000	0.000	0.000	0.000	0.000	0.000
206	A	589	THR	0	0.042	0.012	52.787	0.001	0.001	0.000	0.000	0.000	0.000
207	A	590	ILE	0	-0.035	-0.018	47.556	0.000	0.000	0.000	0.000	0.000	0.000
208	A	591	LEU	0	-0.026	-0.034	48.414	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	592	GLU	-1	-0.905	-0.953	51.532	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	593	THR	0	-0.043	-0.009	54.037	0.001	0.001	0.000	0.000	0.000	0.000
211	A	594	ILE	0	-0.029	-0.021	48.737	0.000	0.000	0.000	0.000	0.000	0.000
212	A	595	THR	0	-0.024	-0.021	53.026	0.000	0.000	0.000	0.000	0.000	0.000
213	A	596	ASP	-1	-0.928	-0.949	54.725	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	597	ILE	0	-0.024	-0.030	55.995	0.000	0.000	0.000	0.000	0.000	0.000
215	A	598	ALA	0	-0.013	-0.008	52.540	0.000	0.000	0.000	0.000	0.000	0.000
216	A	599	PRO	0	-0.024	-0.021	54.418	0.000	0.000	0.000	0.000	0.000	0.000
217	A	600	LEU	0	-0.032	-0.016	56.633	0.000	0.000	0.000	0.000	0.000	0.000
218	A	601	VAL	0	-0.022	0.007	54.487	0.001	0.001	0.000	0.000	0.000	0.000
219	A	602	GLN	0	0.011	0.002	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	603	ASN	0	-0.049	-0.043	49.809	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	604	ASP	-1	-0.806	-0.879	49.746	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	605	VAL	0	0.048	0.003	45.610	0.001	0.001	0.000	0.000	0.000	0.000
223	A	606	ASN	0	-0.039	0.011	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	607	ILE	0	0.015	0.007	50.701	0.001	0.001	0.000	0.000	0.000	0.000
225	A	608	LEU	0	-0.023	-0.005	50.441	0.001	0.001	0.000	0.000	0.000	0.000
226	A	609	THR	0	-0.004	-0.009	48.296	0.000	0.000	0.000	0.000	0.000	0.000
227	A	610	GLU	-1	-0.820	-0.913	50.495	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	611	GLN	0	-0.040	-0.019	53.708	0.002	0.002	0.000	0.000	0.000	0.000
229	A	612	VAL	0	-0.007	-0.011	50.426	0.001	0.001	0.000	0.000	0.000	0.000
230	A	613	ARG	1	0.822	0.885	49.056	0.041	0.041	0.000	0.000	0.000	0.000
231	A	614	ALA	0	-0.011	0.006	53.287	0.001	0.001	0.000	0.000	0.000	0.000
232	A	615	ARG	1	0.915	0.968	56.048	0.032	0.032	0.000	0.000	0.000	0.000
233	A	616	LEU	0	-0.010	-0.003	50.774	0.000	0.000	0.000	0.000	0.000	0.000
234	A	617	SER	0	0.065	0.043	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	618	ARG	1	0.978	0.999	54.643	0.028	0.028	0.000	0.000	0.000	0.000
236	A	619	VAL	0	-0.066	-0.039	50.448	0.000	0.000	0.000	0.000	0.000	0.000
237	A	620	ILE	0	0.039	0.013	51.196	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	621	THR	0	0.035	0.014	52.397	0.000	0.000	0.000	0.000	0.000	0.000
239	A	622	ASN	0	-0.043	-0.044	53.042	0.001	0.001	0.000	0.000	0.000	0.000
240	A	623	ALA	0	-0.064	-0.017	48.243	0.000	0.000	0.000	0.000	0.000	0.000
241	A	624	PHE	0	0.002	-0.004	47.193	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	625	LYS	1	0.809	0.928	51.328	0.028	0.028	0.000	0.000	0.000	0.000
243	A	626	SER	0	0.008	-0.006	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	627	GLU	-1	-0.928	-0.972	51.377	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	628	ASP	-1	-0.754	-0.862	53.285	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	629	GLY	0	-0.027	-0.015	56.023	0.001	0.001	0.000	0.000	0.000	0.000
247	A	630	ARG	1	0.815	0.893	57.492	0.022	0.022	0.000	0.000	0.000	0.000
248	A	631	LEU	0	0.019	0.035	54.584	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	632	LYS	1	0.789	0.901	55.319	0.026	0.026	0.000	0.000	0.000	0.000
250	A	633	PHE	0	-0.011	-0.005	55.134	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	634	LEU	0	0.010	0.021	54.453	0.001	0.001	0.000	0.000	0.000	0.000
252	A	635	THR	0	0.007	-0.005	57.790	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	636	PHE	0	0.047	0.036	55.069	0.000	0.000	0.000	0.000	0.000	0.000
254	A	637	SER	0	0.037	0.023	60.887	0.000	0.000	0.000	0.000	0.000	0.000
255	A	638	THR	0	0.070	0.023	64.128	0.000	0.000	0.000	0.000	0.000	0.000
256	A	639	ASP	-1	-0.883	-0.929	66.183	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	640	SER	0	0.007	0.004	61.281	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	641	GLU	-1	-0.934	-0.972	61.650	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	642	GLN	0	-0.006	-0.019	62.779	0.000	0.000	0.000	0.000	0.000	0.000
260	A	643	PHE	0	-0.003	0.003	59.227	0.000	0.000	0.000	0.000	0.000	0.000
261	A	644	LEU	0	0.013	-0.007	57.022	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	645	LEU	0	-0.017	-0.014	59.980	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	646	ASN	0	-0.069	-0.021	62.155	0.000	0.000	0.000	0.000	0.000	0.000
264	A	647	LYS	1	0.891	0.961	58.922	0.027	0.027	0.000	0.000	0.000	0.000
265	A	648	LEU	0	0.010	0.026	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	649	ARG	1	0.816	0.903	57.179	0.030	0.030	0.000	0.000	0.000	0.000
267	A	650	GLU	-1	-0.905	-0.952	56.563	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	651	ASN	0	-0.040	-0.019	54.076	0.001	0.001	0.000	0.000	0.000	0.000
269	A	652	GLY	0	-0.001	-0.005	54.043	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	653	THR	0	0.013	-0.010	52.641	0.001	0.001	0.000	0.000	0.000	0.000
271	A	654	SER	0	-0.051	-0.017	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	655	LYS	1	0.966	0.984	52.593	0.034	0.034	0.000	0.000	0.000	0.000
273	A	656	SER	0	-0.026	-0.015	51.961	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	657	LEU	0	0.027	0.010	53.170	0.002	0.002	0.000	0.000	0.000	0.000
275	A	658	LEU	0	-0.046	-0.014	53.893	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	659	LEU	0	0.026	0.003	53.755	0.001	0.001	0.000	0.000	0.000	0.000
277	A	660	ASN	0	-0.011	0.014	54.535	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	661	VAL	0	0.055	0.003	52.255	0.000	0.000	0.000	0.000	0.000	0.000
279	A	662	GLY	0	0.025	0.021	54.194	0.000	0.000	0.000	0.000	0.000	0.000
280	A	663	GLU	-1	-0.854	-0.953	56.946	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	664	LEU	0	-0.021	-0.005	49.370	0.000	0.000	0.000	0.000	0.000	0.000
282	A	665	GLN	0	0.009	0.002	52.557	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	666	LYS	1	0.927	0.977	53.950	0.024	0.024	0.000	0.000	0.000	0.000
284	A	667	LEU	0	-0.022	-0.006	53.390	0.000	0.000	0.000	0.000	0.000	0.000
285	A	668	ILE	0	0.006	-0.013	48.800	0.000	0.000	0.000	0.000	0.000	0.000
286	A	669	GLU	-1	-0.925	-0.960	51.955	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	670	GLY	0	0.053	0.030	53.821	0.000	0.000	0.000	0.000	0.000	0.000
288	A	671	VAL	0	-0.018	-0.018	51.128	0.000	0.000	0.000	0.000	0.000	0.000
289	A	672	SER	0	-0.049	-0.016	49.336	0.000	0.000	0.000	0.000	0.000	0.000
290	A	673	GLU	-1	-0.908	-0.953	51.135	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	674	GLU	-1	-0.893	-0.956	53.777	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	675	ALA	0	-0.015	-0.024	49.987	0.000	0.000	0.000	0.000	0.000	0.000
293	A	676	MET	0	-0.033	-0.013	49.788	0.000	0.000	0.000	0.000	0.000	0.000
294	A	677	LYS	1	0.909	0.950	51.267	0.025	0.025	0.000	0.000	0.000	0.000
295	A	678	VAL	0	-0.057	-0.020	52.146	0.001	0.001	0.000	0.000	0.000	0.000
296	A	679	LEU	0	0.046	0.020	46.721	0.000	0.000	0.000	0.000	0.000	0.000
297	A	680	GLN	0	-0.009	-0.004	50.413	0.001	0.001	0.000	0.000	0.000	0.000
298	A	681	LYS	1	0.867	0.946	52.251	0.024	0.024	0.000	0.000	0.000	0.000
299	A	682	GLY	0	0.007	0.011	50.656	0.001	0.001	0.000	0.000	0.000	0.000
300	A	683	ILE	0	-0.061	-0.027	51.320	0.000	0.000	0.000	0.000	0.000	0.000
301	A	684	ALA	0	0.046	0.018	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	685	PRO	0	-0.031	-0.020	46.384	0.000	0.000	0.000	0.000	0.000	0.000
303	A	686	VAL	0	0.038	0.033	48.088	0.002	0.002	0.000	0.000	0.000	0.000
304	A	687	ILE	0	0.000	-0.001	50.172	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	688	LEU	0	-0.004	-0.001	52.395	0.002	0.002	0.000	0.000	0.000	0.000
306	A	689	ILE	0	-0.004	0.005	54.605	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	690	VAL	0	0.003	-0.001	56.127	0.001	0.001	0.000	0.000	0.000	0.000
308	A	691	GLU	-1	-0.856	-0.938	58.755	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	692	PRO	0	0.002	-0.021	58.088	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	693	ASN	0	0.002	-0.013	57.168	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	694	LEU	0	0.010	0.008	56.890	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	695	ARG	1	0.675	0.825	49.377	0.039	0.039	0.000	0.000	0.000	0.000
313	A	696	LYS	1	0.982	0.985	46.254	0.048	0.048	0.000	0.000	0.000	0.000
314	A	697	ALA	0	-0.002	0.008	50.296	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	698	LEU	0	0.012	0.004	51.297	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	699	SER	0	-0.027	-0.019	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	700	ASN	0	0.038	0.007	46.396	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	701	GLN	0	-0.038	-0.015	46.368	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	702	MET	0	0.011	0.005	47.508	0.000	0.000	0.000	0.000	0.000	0.000
320	A	703	GLU	-1	-0.831	-0.880	41.725	-0.061	-0.061	0.000	0.000	0.000	0.000
321	A	704	GLN	0	-0.091	-0.053	42.297	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	705	ALA	0	-0.018	0.003	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	706	ARG	1	0.868	0.934	36.569	0.066	0.066	0.000	0.000	0.000	0.000
324	A	707	ILE	0	-0.001	0.004	42.791	0.001	0.001	0.000	0.000	0.000	0.000
325	A	708	ASP	-1	-0.946	-0.970	42.499	-0.051	-0.051	0.000	0.000	0.000	0.000
326	A	709	VAL	0	-0.017	-0.009	44.703	0.002	0.002	0.000	0.000	0.000	0.000
327	A	710	VAL	0	-0.015	-0.003	46.951	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	711	VAL	0	0.007	0.013	49.005	0.002	0.002	0.000	0.000	0.000	0.000
329	A	712	LEU	0	-0.001	-0.009	51.606	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	713	SER	0	0.028	0.015	54.158	0.001	0.001	0.000	0.000	0.000	0.000
331	A	714	HIS	0	0.079	0.024	57.117	0.000	0.000	0.000	0.000	0.000	0.000
332	A	715	ALA	0	-0.064	-0.030	58.842	0.001	0.001	0.000	0.000	0.000	0.000
333	A	716	GLU	-1	-0.772	-0.870	54.264	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	717	LEU	0	-0.033	-0.009	56.940	0.000	0.000	0.000	0.000	0.000	0.000
335	A	718	ASP	-1	-0.825	-0.929	58.917	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	719	PRO	0	-0.003	-0.005	60.604	0.000	0.000	0.000	0.000	0.000	0.000
337	A	720	ASN	0	-0.071	-0.038	62.374	0.002	0.002	0.000	0.000	0.000	0.000
338	A	721	SER	0	-0.046	-0.009	59.410	0.000	0.000	0.000	0.000	0.000	0.000
339	A	722	ASN	0	-0.005	0.008	61.083	0.001	0.001	0.000	0.000	0.000	0.000
340	A	723	PHE	0	0.007	-0.007	58.670	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	724	GLU	-1	-0.912	-0.972	60.039	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	725	ALA	0	0.002	0.014	59.940	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	726	LEU	0	0.001	-0.012	55.921	0.001	0.001	0.000	0.000	0.000	0.000
344	A	727	GLY	0	0.008	-0.001	59.916	0.001	0.001	0.000	0.000	0.000	0.000
345	A	728	THR	0	-0.065	-0.038	60.692	0.000	0.000	0.000	0.000	0.000	0.000
346	A	729	ILE	0	0.029	0.007	55.769	0.000	0.000	0.000	0.000	0.000	0.000
347	A	730	HIS	0	-0.057	-0.032	59.798	0.000	0.000	0.000	0.000	0.000	0.000
348	A	731	ILE	0	-0.013	-0.011	58.133	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	732	ASN	-1	-0.950	-0.969	60.529	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:384:ACE )