FMO DATABASE

FMODB ID: 4N7MN

Calculation Name: 3MIX-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MIX

Chain ID: A

ChEMBL ID:

UniProt ID: P35620

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	323
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4508666.423519
FMO2-HF: Nuclear repulsion	4384806.159377
FMO2-HF: Total energy	-123860.264142
FMO2-MP2: Total energy	-124228.224327

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:317:ACE )

Summations of interaction energy for fragment #1(A:317: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.
-0.833	0.857	0.116	-0.708	-1.098	-0.001

Interaction energy analysis for fragmet #1(A:317:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.030

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	319	ILE	0	0.027	0.013	3.844	0.889	1.827	-0.006	-0.447	-0.485	-0.001
4	A	320	LEU	0	-0.057	-0.029	3.103	0.000	0.448	0.119	-0.192	-0.375	0.000
5	A	321	GLU	-1	-0.914	-0.950	3.991	-1.719	-1.415	0.003	-0.069	-0.238	0.000
6	A	322	GLU	-1	-0.927	-0.961	6.189	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	323	GLU	-1	-0.894	-0.953	8.277	0.474	0.474	0.000	0.000	0.000	0.000
8	A	324	ALA	0	-0.030	-0.037	8.409	0.061	0.061	0.000	0.000	0.000	0.000
9	A	325	GLU	-1	-0.969	-0.970	10.073	-0.231	-0.231	0.000	0.000	0.000	0.000
10	A	326	VAL	0	-0.095	-0.037	12.021	0.031	0.031	0.000	0.000	0.000	0.000
11	A	327	ASP	-1	-0.959	-0.967	13.241	0.030	0.030	0.000	0.000	0.000	0.000
12	A	328	GLU	-1	-0.918	-0.969	15.013	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	329	LEU	0	-0.095	-0.066	10.899	0.018	0.018	0.000	0.000	0.000	0.000
14	A	330	LYS	1	0.934	0.974	13.499	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	331	SER	0	-0.052	-0.025	15.886	0.005	0.005	0.000	0.000	0.000	0.000
16	A	332	PRO	0	0.039	-0.004	16.383	0.015	0.015	0.000	0.000	0.000	0.000
17	A	333	GLU	-1	-0.933	-0.974	16.657	0.093	0.093	0.000	0.000	0.000	0.000
18	A	334	SER	0	0.018	0.013	15.228	0.007	0.007	0.000	0.000	0.000	0.000
19	A	335	VAL	0	0.059	0.042	10.865	0.021	0.021	0.000	0.000	0.000	0.000
20	A	336	VAL	0	-0.014	-0.008	11.435	0.071	0.071	0.000	0.000	0.000	0.000
21	A	337	GLN	0	-0.016	0.002	12.372	0.085	0.085	0.000	0.000	0.000	0.000
22	A	338	LEU	0	0.025	0.026	6.976	0.057	0.057	0.000	0.000	0.000	0.000
23	A	339	LEU	0	-0.084	-0.042	7.802	0.303	0.303	0.000	0.000	0.000	0.000
24	A	340	HIS	1	0.773	0.891	8.010	-0.745	-0.745	0.000	0.000	0.000	0.000
25	A	341	ILE	0	0.021	-0.009	10.458	0.089	0.089	0.000	0.000	0.000	0.000
26	A	342	ASP	-1	-0.925	-0.957	13.180	0.292	0.292	0.000	0.000	0.000	0.000
27	A	343	PRO	0	-0.026	-0.017	14.139	0.037	0.037	0.000	0.000	0.000	0.000
28	A	344	ILE	0	0.036	0.010	15.639	0.015	0.015	0.000	0.000	0.000	0.000
29	A	345	GLU	-1	-0.850	-0.903	11.138	0.547	0.547	0.000	0.000	0.000	0.000
30	A	346	PHE	0	-0.003	-0.008	14.455	0.004	0.004	0.000	0.000	0.000	0.000
31	A	347	GLU	-1	-0.846	-0.917	11.057	0.297	0.297	0.000	0.000	0.000	0.000
32	A	348	PHE	0	0.016	-0.002	15.066	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	349	GLY	0	0.102	0.080	17.331	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	350	TYR	0	0.025	-0.020	18.423	0.014	0.014	0.000	0.000	0.000	0.000
35	A	351	GLY	0	-0.011	-0.002	21.700	0.005	0.005	0.000	0.000	0.000	0.000
36	A	352	LEU	0	-0.066	-0.035	19.857	0.006	0.006	0.000	0.000	0.000	0.000
37	A	353	ILE	0	0.048	0.022	22.799	0.009	0.009	0.000	0.000	0.000	0.000
38	A	354	PRO	0	-0.042	-0.013	24.584	0.006	0.006	0.000	0.000	0.000	0.000
39	A	355	LEU	0	-0.001	-0.009	23.732	0.003	0.003	0.000	0.000	0.000	0.000
40	A	356	ALA	0	-0.025	-0.015	22.889	0.006	0.006	0.000	0.000	0.000	0.000
41	A	357	ASP	-1	-0.840	-0.896	24.889	0.047	0.047	0.000	0.000	0.000	0.000
42	A	358	ALA	0	0.005	-0.001	27.514	0.003	0.003	0.000	0.000	0.000	0.000
43	A	359	ASN	0	-0.151	-0.087	29.691	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	360	GLN	0	-0.058	-0.030	29.474	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	361	GLY	0	0.000	0.003	32.575	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	362	GLY	0	0.018	0.029	29.527	0.001	0.001	0.000	0.000	0.000	0.000
47	A	363	ASP	-1	-0.855	-0.949	29.509	0.042	0.042	0.000	0.000	0.000	0.000
48	A	364	LEU	0	-0.035	0.007	21.676	0.005	0.005	0.000	0.000	0.000	0.000
49	A	365	LEU	0	0.070	0.018	25.102	0.008	0.008	0.000	0.000	0.000	0.000
50	A	366	ASP	-1	-0.872	-0.931	27.261	0.058	0.058	0.000	0.000	0.000	0.000
51	A	367	ARG	1	0.852	0.917	27.210	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	368	ILE	0	0.002	0.007	22.414	0.004	0.004	0.000	0.000	0.000	0.000
53	A	369	VAL	0	-0.033	-0.015	26.170	0.005	0.005	0.000	0.000	0.000	0.000
54	A	370	MET	0	0.008	-0.004	29.295	0.000	0.000	0.000	0.000	0.000	0.000
55	A	371	ILE	0	0.007	0.021	24.524	0.000	0.000	0.000	0.000	0.000	0.000
56	A	372	ARG	1	0.821	0.893	24.448	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	373	ARG	1	0.908	0.950	28.077	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	374	GLN	0	0.003	0.007	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	375	LEU	0	0.025	0.005	25.284	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	376	ALA	0	0.029	0.039	29.265	0.001	0.001	0.000	0.000	0.000	0.000
61	A	377	LEU	0	-0.078	-0.041	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	378	GLU	-1	-0.886	-0.961	30.961	0.067	0.067	0.000	0.000	0.000	0.000
63	A	379	LEU	0	-0.015	-0.022	26.482	0.000	0.000	0.000	0.000	0.000	0.000
64	A	380	GLY	0	-0.008	0.002	30.568	0.001	0.001	0.000	0.000	0.000	0.000
65	A	381	LEU	0	-0.031	-0.005	23.591	0.003	0.003	0.000	0.000	0.000	0.000
66	A	382	VAL	0	-0.002	-0.003	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	383	ILE	0	-0.005	0.008	22.809	0.008	0.008	0.000	0.000	0.000	0.000
68	A	384	PRO	0	0.102	0.055	20.629	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	385	VAL	0	-0.008	-0.010	21.635	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	386	VAL	0	-0.018	0.001	18.600	0.018	0.018	0.000	0.000	0.000	0.000
71	A	387	ARG	1	0.917	0.971	13.742	-0.314	-0.314	0.000	0.000	0.000	0.000
72	A	388	ILE	0	-0.008	-0.015	17.359	0.012	0.012	0.000	0.000	0.000	0.000
73	A	389	ARG	1	0.867	0.936	10.945	-0.222	-0.222	0.000	0.000	0.000	0.000
74	A	390	ASP	-1	-0.900	-0.936	16.619	0.047	0.047	0.000	0.000	0.000	0.000
75	A	391	ASN	0	-0.038	-0.060	10.577	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	392	ILE	0	0.016	0.007	14.943	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	393	ALA	0	0.043	0.034	11.314	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	394	LEU	0	-0.097	-0.029	11.529	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	395	GLN	0	0.058	0.019	14.658	0.022	0.022	0.000	0.000	0.000	0.000
80	A	396	PRO	0	0.001	0.001	18.009	0.022	0.022	0.000	0.000	0.000	0.000
81	A	397	ASN	0	-0.004	-0.018	21.118	0.018	0.018	0.000	0.000	0.000	0.000
82	A	398	GLU	-1	-0.877	-0.928	15.333	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	399	TYR	0	-0.045	-0.083	16.760	0.010	0.010	0.000	0.000	0.000	0.000
84	A	400	ARG	1	0.873	0.925	6.025	-0.294	-0.294	0.000	0.000	0.000	0.000
85	A	401	LEU	0	-0.023	-0.011	13.822	0.014	0.014	0.000	0.000	0.000	0.000
86	A	402	LYS	1	0.944	0.968	6.482	-0.939	-0.939	0.000	0.000	0.000	0.000
87	A	403	ILE	0	0.003	-0.008	12.088	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	404	LYS	1	0.918	0.948	12.521	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	405	GLY	0	0.041	0.039	9.404	0.049	0.049	0.000	0.000	0.000	0.000
90	A	406	ASN	0	-0.023	-0.007	7.499	0.444	0.444	0.000	0.000	0.000	0.000
91	A	407	GLU	-1	-0.822	-0.906	7.981	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	408	VAL	0	-0.057	-0.029	9.695	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	409	ALA	0	-0.064	-0.052	13.166	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	410	LYS	1	0.961	0.995	10.906	0.154	0.154	0.000	0.000	0.000	0.000
95	A	411	GLY	0	0.012	0.015	15.169	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	412	GLU	-1	-0.859	-0.914	18.215	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	413	LEU	0	-0.088	-0.046	20.972	0.007	0.007	0.000	0.000	0.000	0.000
98	A	414	LEU	0	-0.004	-0.003	24.148	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	415	LEU	0	0.010	-0.011	26.178	0.004	0.004	0.000	0.000	0.000	0.000
100	A	416	ASP	-1	-0.934	-0.953	28.963	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	417	HIS	0	-0.060	-0.029	30.549	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	418	TYR	0	-0.012	-0.021	32.213	0.005	0.005	0.000	0.000	0.000	0.000
103	A	419	LEU	0	0.004	0.009	27.559	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	420	ALA	0	-0.017	-0.014	31.586	0.003	0.003	0.000	0.000	0.000	0.000
105	A	421	NME	0	-0.013	0.002	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	460	ACE	0	0.012	-0.004	38.015	0.000	0.000	0.000	0.000	0.000	0.000
107	A	461	THR	0	-0.031	-0.024	35.146	0.002	0.002	0.000	0.000	0.000	0.000
108	A	462	VAL	0	-0.003	0.003	35.360	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	463	VAL	0	-0.009	0.011	30.513	0.003	0.003	0.000	0.000	0.000	0.000
110	A	464	ASP	-1	-0.835	-0.921	31.830	0.021	0.021	0.000	0.000	0.000	0.000
111	A	465	PRO	0	0.067	0.025	27.212	0.005	0.005	0.000	0.000	0.000	0.000
112	A	466	ALA	0	0.052	0.014	26.575	0.005	0.005	0.000	0.000	0.000	0.000
113	A	467	SER	0	0.001	-0.011	27.155	0.010	0.010	0.000	0.000	0.000	0.000
114	A	468	VAL	0	0.007	0.010	24.645	0.005	0.005	0.000	0.000	0.000	0.000
115	A	469	VAL	0	0.022	0.023	21.154	0.006	0.006	0.000	0.000	0.000	0.000
116	A	470	SER	0	-0.013	-0.009	23.018	0.013	0.013	0.000	0.000	0.000	0.000
117	A	471	THR	0	0.028	-0.001	25.152	0.007	0.007	0.000	0.000	0.000	0.000
118	A	472	HIS	0	0.027	0.081	18.558	0.007	0.007	0.000	0.000	0.000	0.000
119	A	473	ILE	0	0.013	0.003	19.735	0.015	0.015	0.000	0.000	0.000	0.000
120	A	474	THR	0	-0.053	-0.019	21.378	0.014	0.014	0.000	0.000	0.000	0.000
121	A	475	GLU	-1	-0.856	-0.936	23.298	0.075	0.075	0.000	0.000	0.000	0.000
122	A	476	LYS	1	0.875	0.944	17.098	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	477	ILE	0	0.001	-0.010	19.527	0.019	0.019	0.000	0.000	0.000	0.000
124	A	478	LYS	1	0.916	0.964	20.957	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	479	GLN	0	-0.029	-0.005	18.736	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	480	HIS	1	0.823	0.892	15.570	-0.222	-0.222	0.000	0.000	0.000	0.000
127	A	481	ALA	0	0.070	0.057	19.459	0.018	0.018	0.000	0.000	0.000	0.000
128	A	482	HIS	0	0.003	0.001	19.319	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	483	GLU	-1	-0.893	-0.941	15.290	0.316	0.316	0.000	0.000	0.000	0.000
130	A	484	LEU	0	-0.059	-0.044	17.980	0.022	0.022	0.000	0.000	0.000	0.000
131	A	485	ILE	0	0.005	0.038	20.650	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	486	GLY	0	0.011	0.009	22.297	0.005	0.005	0.000	0.000	0.000	0.000
133	A	487	ARG	1	0.972	0.984	22.963	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	488	GLN	0	-0.028	-0.026	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	489	GLU	-1	-0.796	-0.898	23.384	0.170	0.170	0.000	0.000	0.000	0.000
136	A	490	THR	0	-0.007	-0.018	26.789	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	491	LYS	1	0.905	0.934	28.995	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	492	GLN	0	0.038	0.043	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	493	LEU	0	-0.003	-0.001	30.265	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	494	ILE	0	-0.009	0.000	32.811	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	495	ASP	-1	-0.960	-0.989	34.618	0.081	0.081	0.000	0.000	0.000	0.000
142	A	496	HIS	0	0.006	0.003	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	497	LEU	0	-0.018	0.002	37.318	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	498	LYS	1	0.934	0.962	38.377	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	499	GLU	-1	-0.971	-0.978	39.749	0.059	0.059	0.000	0.000	0.000	0.000
146	A	500	SER	0	-0.040	-0.020	42.836	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	501	TYR	0	-0.030	-0.023	42.719	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	502	PRO	0	0.019	0.013	43.378	0.002	0.002	0.000	0.000	0.000	0.000
149	A	503	VAL	0	0.003	-0.007	44.303	0.001	0.001	0.000	0.000	0.000	0.000
150	A	504	LEU	0	0.043	0.030	42.178	0.001	0.001	0.000	0.000	0.000	0.000
151	A	505	VAL	0	-0.018	-0.022	38.745	0.002	0.002	0.000	0.000	0.000	0.000
152	A	506	GLU	-1	-1.012	-1.009	40.571	0.058	0.058	0.000	0.000	0.000	0.000
153	A	507	GLU	-1	-0.933	-0.948	42.859	0.049	0.049	0.000	0.000	0.000	0.000
154	A	508	VAL	0	-0.056	-0.018	37.533	0.001	0.001	0.000	0.000	0.000	0.000
155	A	509	THR	0	-0.091	-0.042	35.693	0.005	0.005	0.000	0.000	0.000	0.000
156	A	510	PRO	0	-0.072	-0.048	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	511	ASN	0	-0.067	-0.027	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	512	PRO	0	0.048	0.034	39.649	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	513	LEU	0	0.029	0.021	35.132	0.004	0.004	0.000	0.000	0.000	0.000
160	A	514	SER	0	0.032	0.027	31.741	0.004	0.004	0.000	0.000	0.000	0.000
161	A	515	VAL	0	0.016	-0.018	29.083	0.003	0.003	0.000	0.000	0.000	0.000
162	A	516	GLY	0	-0.051	-0.026	27.742	0.005	0.005	0.000	0.000	0.000	0.000
163	A	517	ASP	-1	-0.798	-0.912	28.218	0.105	0.105	0.000	0.000	0.000	0.000
164	A	518	ILE	0	0.029	0.014	30.671	0.001	0.001	0.000	0.000	0.000	0.000
165	A	519	GLN	0	-0.010	-0.007	22.979	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	520	LYS	1	0.937	0.969	25.249	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	521	VAL	0	0.051	0.029	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	522	LEU	0	-0.006	-0.004	28.397	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	523	ALA	0	-0.002	-0.006	23.638	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	524	LYS	1	0.849	0.909	25.600	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	525	LEU	0	0.039	0.016	27.464	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	526	LEU	0	0.007	0.001	25.677	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	527	LYS	1	0.943	0.982	22.942	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	528	GLU	-1	-0.927	-0.952	25.268	0.074	0.074	0.000	0.000	0.000	0.000
175	A	529	LYS	1	0.874	0.946	24.102	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	530	VAL	0	0.030	0.039	29.178	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	531	SER	0	0.002	-0.005	31.035	0.006	0.006	0.000	0.000	0.000	0.000
178	A	532	ILE	0	0.028	0.000	29.176	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	533	ARG	1	0.922	0.958	32.953	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	534	ASN	0	-0.015	0.013	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	535	LEU	0	0.037	0.000	33.816	0.000	0.000	0.000	0.000	0.000	0.000
182	A	536	VAL	0	0.031	0.024	37.642	0.001	0.001	0.000	0.000	0.000	0.000
183	A	537	THR	0	0.046	0.027	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	538	ILE	0	-0.003	0.013	34.158	0.000	0.000	0.000	0.000	0.000	0.000
185	A	539	PHE	0	0.019	-0.015	34.862	0.002	0.002	0.000	0.000	0.000	0.000
186	A	540	GLU	-1	-0.925	-0.952	39.384	0.046	0.046	0.000	0.000	0.000	0.000
187	A	541	THR	0	-0.014	-0.012	39.493	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	542	LEU	0	-0.051	-0.043	35.024	0.001	0.001	0.000	0.000	0.000	0.000
189	A	543	ALA	0	-0.030	-0.010	39.338	0.000	0.000	0.000	0.000	0.000	0.000
190	A	544	ASP	-1	-0.941	-0.958	42.547	0.043	0.043	0.000	0.000	0.000	0.000
191	A	545	TYR	0	-0.025	-0.019	40.672	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	546	GLY	0	0.026	0.017	39.277	0.001	0.001	0.000	0.000	0.000	0.000
193	A	547	LYS	1	0.909	0.938	40.250	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	548	LEU	0	-0.068	-0.023	42.611	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	549	THR	0	0.001	0.000	37.781	0.001	0.001	0.000	0.000	0.000	0.000
196	A	550	THR	0	0.028	0.012	35.051	0.000	0.000	0.000	0.000	0.000	0.000
197	A	551	ASP	-1	-0.848	-0.911	33.067	0.086	0.086	0.000	0.000	0.000	0.000
198	A	552	SER	0	-0.014	-0.027	29.545	0.001	0.001	0.000	0.000	0.000	0.000
199	A	553	ASP	-1	-0.787	-0.885	29.464	0.098	0.098	0.000	0.000	0.000	0.000
200	A	554	LEU	0	0.008	0.001	32.009	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	555	LEU	0	-0.013	-0.003	34.447	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	556	THR	0	-0.042	0.000	30.802	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	557	GLU	-1	-0.839	-0.915	33.942	0.063	0.063	0.000	0.000	0.000	0.000
204	A	558	TYR	0	0.015	0.007	36.495	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	559	THR	0	-0.021	-0.018	35.604	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	560	ARG	1	0.839	0.894	32.559	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	561	GLN	0	-0.019	-0.002	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	562	ALA	0	-0.006	0.001	40.606	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	563	LEU	0	-0.080	-0.035	36.115	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	564	ALA	0	0.056	0.031	39.895	0.000	0.000	0.000	0.000	0.000	0.000
211	A	565	LYS	1	0.941	0.976	41.991	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	566	GLN	0	-0.072	-0.037	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	567	ILE	0	0.023	0.004	36.051	0.001	0.001	0.000	0.000	0.000	0.000
214	A	568	THR	0	-0.047	-0.005	38.587	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	569	ALA	0	0.022	0.015	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	570	GLN	0	-0.105	-0.045	32.426	0.000	0.000	0.000	0.000	0.000	0.000
217	A	571	PHE	0	-0.033	-0.033	33.393	0.000	0.000	0.000	0.000	0.000	0.000
218	A	572	ALA	0	-0.015	0.000	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	573	LYS	1	0.954	0.980	41.902	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	574	GLU	-1	-0.905	-0.962	44.884	0.027	0.027	0.000	0.000	0.000	0.000
221	A	575	ASN	0	-0.107	-0.059	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	576	GLU	-1	-0.940	-0.951	45.519	0.021	0.021	0.000	0.000	0.000	0.000
223	A	577	VAL	0	-0.042	-0.013	47.849	0.001	0.001	0.000	0.000	0.000	0.000
224	A	578	LEU	0	0.007	0.005	40.811	0.000	0.000	0.000	0.000	0.000	0.000
225	A	579	LYS	1	0.911	0.943	42.136	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	580	VAL	0	0.038	0.014	40.724	0.002	0.002	0.000	0.000	0.000	0.000
227	A	581	VAL	0	-0.007	0.018	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	582	THR	0	0.045	0.033	40.499	0.002	0.002	0.000	0.000	0.000	0.000
229	A	583	CYS	0	0.014	0.005	38.985	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	584	SER	0	-0.038	-0.018	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	585	GLY	0	0.044	0.022	43.666	0.002	0.002	0.000	0.000	0.000	0.000
232	A	586	ARG	1	0.892	0.938	44.250	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	587	VAL	0	0.054	0.015	38.364	0.000	0.000	0.000	0.000	0.000	0.000
234	A	588	GLU	-1	-0.807	-0.903	39.892	0.033	0.033	0.000	0.000	0.000	0.000
235	A	589	LYS	1	0.927	0.966	41.507	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	590	ALA	0	-0.089	-0.054	39.539	0.000	0.000	0.000	0.000	0.000	0.000
237	A	591	ILE	0	0.035	0.028	35.408	0.001	0.001	0.000	0.000	0.000	0.000
238	A	592	ALA	0	0.004	-0.006	37.640	0.002	0.002	0.000	0.000	0.000	0.000
239	A	593	ASP	-1	-0.941	-0.970	40.109	0.026	0.026	0.000	0.000	0.000	0.000
240	A	594	GLY	0	-0.010	-0.004	36.434	0.000	0.000	0.000	0.000	0.000	0.000
241	A	595	VAL	0	-0.040	-0.011	35.570	0.004	0.004	0.000	0.000	0.000	0.000
242	A	596	GLN	0	0.032	0.017	34.249	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	597	GLN	0	-0.046	-0.037	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	598	THR	0	-0.017	0.003	36.289	0.001	0.001	0.000	0.000	0.000	0.000
245	A	599	GLU	-1	-0.849	-0.915	34.363	0.058	0.058	0.000	0.000	0.000	0.000
246	A	600	HIS	0	-0.084	-0.037	30.637	0.006	0.006	0.000	0.000	0.000	0.000
247	A	601	GLY	0	-0.043	-0.029	28.070	0.003	0.003	0.000	0.000	0.000	0.000
248	A	602	ASN	0	-0.073	-0.054	26.874	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	603	TYR	0	-0.073	-0.030	28.389	0.003	0.003	0.000	0.000	0.000	0.000
250	A	604	LEU	0	-0.001	0.004	30.281	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	605	SER	0	-0.049	-0.010	30.672	0.002	0.002	0.000	0.000	0.000	0.000
252	A	606	LEU	0	0.027	-0.008	31.894	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	607	GLU	-1	-0.921	-0.955	32.235	0.023	0.023	0.000	0.000	0.000	0.000
254	A	608	PRO	0	0.007	-0.017	30.361	0.000	0.000	0.000	0.000	0.000	0.000
255	A	609	ASP	-1	-0.918	-0.955	32.026	0.006	0.006	0.000	0.000	0.000	0.000
256	A	610	ILE	0	-0.012	0.003	35.148	0.000	0.000	0.000	0.000	0.000	0.000
257	A	611	SER	0	-0.021	-0.007	30.814	0.001	0.001	0.000	0.000	0.000	0.000
258	A	612	GLU	-1	-0.848	-0.938	29.143	0.013	0.013	0.000	0.000	0.000	0.000
259	A	613	SER	0	-0.078	-0.028	32.630	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	614	ILE	0	0.067	-0.017	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	615	VAL	0	-0.046	-0.018	29.652	0.001	0.001	0.000	0.000	0.000	0.000
262	A	616	ARG	1	0.967	0.981	32.742	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	617	SER	0	-0.040	-0.028	34.743	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	618	VAL	0	0.042	0.015	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	619	ALA	0	0.016	0.014	32.370	0.000	0.000	0.000	0.000	0.000	0.000
266	A	620	LYS	1	0.909	0.957	33.956	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	621	GLU	-1	-0.891	-0.969	37.395	0.014	0.014	0.000	0.000	0.000	0.000
268	A	622	ALA	0	-0.019	-0.011	34.085	0.000	0.000	0.000	0.000	0.000	0.000
269	A	623	GLU	-1	-0.920	-0.956	34.401	0.009	0.009	0.000	0.000	0.000	0.000
270	A	624	GLN	0	-0.046	-0.029	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	625	LEU	0	-0.039	-0.003	37.926	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	626	SER	0	0.065	0.038	34.821	0.001	0.001	0.000	0.000	0.000	0.000
273	A	627	LEU	0	-0.057	-0.025	36.896	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	628	ARG	1	0.830	0.909	39.381	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	629	GLN	0	-0.030	-0.014	38.566	0.002	0.002	0.000	0.000	0.000	0.000
276	A	630	GLU	-1	-0.911	-0.945	39.313	0.023	0.023	0.000	0.000	0.000	0.000
277	A	631	THR	0	0.004	0.000	34.273	0.001	0.001	0.000	0.000	0.000	0.000
278	A	632	ALA	0	-0.003	-0.012	34.302	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	633	ILE	0	0.020	0.012	34.602	0.004	0.004	0.000	0.000	0.000	0.000
280	A	634	LEU	0	-0.046	-0.024	35.071	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	635	LEU	0	-0.008	0.007	37.436	0.003	0.003	0.000	0.000	0.000	0.000
282	A	636	CYS	0	-0.051	-0.007	38.029	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	637	SER	0	0.006	-0.014	40.720	0.002	0.002	0.000	0.000	0.000	0.000
284	A	638	PRO	0	0.035	-0.011	40.324	0.002	0.002	0.000	0.000	0.000	0.000
285	A	639	PRO	0	-0.018	-0.002	39.229	0.003	0.003	0.000	0.000	0.000	0.000
286	A	640	VAL	0	0.006	0.003	37.604	0.001	0.001	0.000	0.000	0.000	0.000
287	A	641	ARG	1	0.785	0.878	31.779	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	642	MET	0	0.039	0.021	31.877	0.004	0.004	0.000	0.000	0.000	0.000
289	A	643	TYR	0	-0.005	-0.008	31.638	0.004	0.004	0.000	0.000	0.000	0.000
290	A	644	VAL	0	0.013	0.002	32.029	0.000	0.000	0.000	0.000	0.000	0.000
291	A	645	LYS	1	0.894	0.959	27.452	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	646	GLN	0	-0.002	-0.017	27.287	0.006	0.006	0.000	0.000	0.000	0.000
293	A	647	LEU	0	-0.044	-0.001	27.041	0.002	0.002	0.000	0.000	0.000	0.000
294	A	648	LEU	0	0.022	-0.012	28.150	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	649	GLU	-1	-0.981	-0.956	22.051	0.120	0.120	0.000	0.000	0.000	0.000
296	A	650	ARG	1	0.952	0.960	19.707	-0.081	-0.081	0.000	0.000	0.000	0.000
297	A	651	TYR	0	-0.052	-0.021	23.087	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	652	PHE	0	-0.022	-0.029	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	653	PRO	0	0.036	0.038	22.291	0.003	0.003	0.000	0.000	0.000	0.000
300	A	654	ASP	-1	-0.978	-1.003	24.875	0.067	0.067	0.000	0.000	0.000	0.000
301	A	655	LEU	0	0.032	0.038	27.244	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	656	PRO	0	-0.056	-0.026	30.596	0.004	0.004	0.000	0.000	0.000	0.000
303	A	657	VAL	0	0.009	0.010	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	658	LEU	0	-0.002	-0.005	34.265	0.004	0.004	0.000	0.000	0.000	0.000
305	A	659	SER	0	0.016	0.003	37.277	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	660	TYR	0	0.044	0.002	40.053	0.000	0.000	0.000	0.000	0.000	0.000
307	A	661	ASN	0	-0.020	-0.003	43.179	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	662	GLU	-1	-0.787	-0.888	37.431	0.055	0.055	0.000	0.000	0.000	0.000
309	A	663	LEU	0	-0.002	-0.019	41.343	0.001	0.001	0.000	0.000	0.000	0.000
310	A	664	GLU	-1	-0.880	-0.946	43.718	0.035	0.035	0.000	0.000	0.000	0.000
311	A	665	ALA	0	-0.002	-0.015	46.803	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	666	ASN	0	-0.060	-0.028	49.422	0.000	0.000	0.000	0.000	0.000	0.000
313	A	667	VAL	0	0.017	0.021	45.197	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	668	GLU	-1	-0.933	-0.958	48.603	0.020	0.020	0.000	0.000	0.000	0.000
315	A	669	VAL	0	0.022	0.003	44.898	0.000	0.000	0.000	0.000	0.000	0.000
316	A	670	GLN	0	-0.042	-0.023	46.557	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	671	SER	0	0.012	-0.001	45.102	0.001	0.001	0.000	0.000	0.000	0.000
318	A	672	ILE	0	-0.090	-0.036	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	673	GLY	0	0.019	0.015	42.623	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	674	VAL	0	-0.051	-0.020	43.164	0.002	0.002	0.000	0.000	0.000	0.000
321	A	675	VAL	0	0.047	0.029	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	676	ASP	-1	-0.851	-0.944	40.626	0.016	0.016	0.000	0.000	0.000	0.000
323	A	677	NME	0	-0.064	0.046	38.108	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:317:ACE )