FMO DATABASE

FMODB ID: N1VKQ

Calculation Name: 1VJN-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY50

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2401213.993208
FMO2-HF: Nuclear repulsion	2321860.309351
FMO2-HF: Total energy	-79353.683858
FMO2-MP2: Total energy	-79586.895392

3D Structure Molmil

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1: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.
-1.673	-0.034	0.297	-0.937	-0.998	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.025

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	1	MET	0	0.032	0.046	3.854	0.940	1.739	-0.006	-0.384	-0.409	-0.001
4	A	2	LYS	1	0.935	0.980	6.987	0.476	0.476	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.009	0.003	10.710	0.115	0.115	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.001	0.000	13.531	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	5	TRP	0	-0.060	-0.017	17.102	0.025	0.025	0.000	0.000	0.000	0.000
8	A	6	PHE	0	0.028	-0.016	19.739	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.030	0.011	23.356	0.012	0.012	0.000	0.000	0.000	0.000
10	A	8	HIS	0	-0.035	-0.017	25.127	0.003	0.003	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.036	0.022	23.640	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	10	CYS	0	-0.030	0.033	22.396	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.025	-0.005	17.194	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.009	0.001	16.931	0.021	0.021	0.000	0.000	0.000	0.000
15	A	13	LEU	0	-0.028	-0.018	12.231	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.937	-0.973	11.263	-0.344	-0.344	0.000	0.000	0.000	0.000
17	A	15	MET	0	0.041	0.018	7.668	-0.137	-0.137	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.848	-0.926	6.944	0.753	0.753	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.074	-0.029	8.425	0.036	0.036	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.819	0.918	11.042	0.079	0.079	0.000	0.000	0.000	0.000
21	A	19	THR	0	0.027	0.009	12.410	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.014	-0.012	13.283	0.043	0.043	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.015	-0.005	16.633	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	22	THR	0	0.001	-0.004	18.279	0.014	0.014	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.794	-0.871	20.973	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.020	-0.017	24.114	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	25	PHE	0	-0.033	-0.022	25.863	0.009	0.009	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.816	-0.924	29.375	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.989	-0.996	32.073	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.018	-0.021	33.916	0.006	0.006	0.000	0.000	0.000	0.000
31	A	29	VAL	0	0.008	0.013	34.877	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	30	GLY	0	-0.031	-0.021	35.022	0.002	0.002	0.000	0.000	0.000	0.000
33	A	31	TYR	0	-0.029	-0.020	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	PRO	0	-0.023	-0.006	28.445	0.003	0.003	0.000	0.000	0.000	0.000
35	A	33	ILE	0	0.035	0.016	28.147	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.039	0.026	23.714	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	35	ASN	0	-0.041	-0.009	24.817	0.012	0.012	0.000	0.000	0.000	0.000
38	A	36	VAL	0	0.022	-0.005	19.522	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.049	-0.028	20.245	0.018	0.018	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.008	0.006	18.956	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.838	-0.911	16.296	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.039	-0.029	17.688	0.022	0.022	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.020	0.024	19.811	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.008	-0.011	19.698	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	GLU	-1	-0.823	-0.916	22.491	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	44	SER	0	-0.042	-0.037	24.771	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	HIS	1	0.884	0.938	26.216	0.035	0.035	0.000	0.000	0.000	0.000
48	A	46	GLN	0	-0.010	-0.018	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.039	-0.019	29.158	0.000	0.000	0.000	0.000	0.000	0.000
50	A	48	PHE	0	-0.036	0.008	32.011	0.002	0.002	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.901	-0.955	34.900	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	50	HIS	0	-0.040	-0.032	35.567	0.004	0.004	0.000	0.000	0.000	0.000
53	A	51	ASN	0	-0.069	-0.027	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.075	0.041	28.948	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	HIS	0	-0.035	-0.003	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	54	HIS	0	-0.081	-0.040	28.500	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	LEU	0	0.001	0.009	29.818	0.000	0.000	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.029	0.008	23.180	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.939	0.967	24.453	0.095	0.095	0.000	0.000	0.000	0.000
60	A	58	GLY	0	0.040	0.022	22.922	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	ASN	0	-0.078	-0.030	23.466	0.004	0.004	0.000	0.000	0.000	0.000
62	A	60	PHE	0	-0.001	0.006	22.140	0.007	0.007	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.888	0.953	21.799	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	62	VAL	0	0.052	0.022	22.864	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.077	-0.046	20.725	0.009	0.009	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.828	-0.911	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.916	0.938	26.557	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	66	PRO	0	0.042	0.036	25.568	0.003	0.003	0.000	0.000	0.000	0.000
69	A	67	GLY	0	-0.004	0.008	24.838	0.000	0.000	0.000	0.000	0.000	0.000
70	A	68	ALA	0	-0.016	-0.008	21.459	0.003	0.003	0.000	0.000	0.000	0.000
71	A	69	TYR	0	-0.047	-0.043	20.352	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	70	THR	0	-0.042	-0.021	16.761	0.025	0.025	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.011	0.002	17.116	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	72	ASN	0	-0.017	-0.020	15.788	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.022	0.010	13.239	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.059	0.054	10.972	0.060	0.060	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.892	0.952	13.197	-0.310	-0.310	0.000	0.000	0.000	0.000
78	A	76	ILE	0	0.034	0.008	14.662	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.866	0.943	17.311	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	78	GLY	0	0.025	0.022	19.841	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	79	VAL	0	-0.004	-0.006	22.370	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.878	-0.943	24.850	0.007	0.007	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.035	-0.027	26.535	0.002	0.002	0.000	0.000	0.000	0.000
84	A	82	PHE	0	-0.018	-0.010	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	83	HIS	0	0.036	0.015	32.210	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.948	-0.943	34.945	0.001	0.001	0.000	0.000	0.000	0.000
87	A	85	NME	0	0.015	0.009	38.690	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	ACE	0	-0.006	-0.009	39.489	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.042	-0.025	35.622	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.892	0.959	29.967	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.021	-0.009	26.374	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.076	-0.028	24.133	0.006	0.006	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.023	0.032	21.115	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.002	-0.009	18.998	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.001	-0.009	15.132	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.028	-0.005	12.820	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.907	-0.965	10.845	0.331	0.331	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.007	-0.023	8.357	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.809	-0.909	2.795	-0.641	-0.378	0.284	-0.252	-0.296	-0.001
100	A	103	GLY	0	-0.111	-0.049	3.712	0.156	0.535	0.007	-0.150	-0.236	-0.001
101	A	104	ILE	0	-0.023	-0.008	4.139	-0.184	-0.139	0.000	-0.013	-0.033	0.000
102	A	105	LYS	1	0.870	0.937	7.207	-0.342	-0.342	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.028	0.010	10.136	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.040	-0.007	12.672	0.027	0.027	0.000	0.000	0.000	0.000
105	A	108	HIS	0	0.037	0.018	16.478	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.018	-0.023	19.167	0.014	0.014	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.021	0.018	22.404	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.860	-0.942	24.844	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.046	-0.013	25.410	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.076	0.023	28.143	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	HIS	1	0.731	0.844	30.066	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.068	0.027	28.571	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.010	0.019	23.391	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.025	0.014	27.933	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	PRO	0	0.068	0.008	28.076	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.039	0.038	27.563	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.073	0.025	26.074	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.006	0.007	23.100	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.988	-0.982	22.579	0.078	0.078	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.987	-0.994	22.737	0.070	0.070	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.030	-0.027	18.907	0.008	0.008	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.002	0.007	18.299	0.016	0.016	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.940	-0.991	15.848	0.114	0.114	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.031	-0.016	14.212	0.017	0.017	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.852	-0.913	9.726	0.241	0.241	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.005	-0.009	10.236	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.017	-0.010	12.992	0.024	0.024	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.012	0.019	15.877	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.001	-0.014	18.880	0.017	0.017	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.014	0.026	22.343	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.006	-0.024	25.411	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.020	0.008	28.176	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	GLY	0	-0.039	-0.030	31.419	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.049	-0.004	33.607	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	TYR	0	-0.019	-0.029	33.545	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.009	0.010	29.227	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.005	0.024	26.311	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.045	0.025	30.460	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.008	0.003	28.897	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.955	0.951	28.614	0.018	0.018	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.826	-0.909	29.525	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.010	0.014	25.223	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.875	0.944	24.686	0.018	0.018	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.920	-0.951	25.034	0.007	0.007	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.011	0.005	22.883	0.007	0.007	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.010	-0.012	20.870	0.006	0.006	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.883	-0.945	20.810	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.059	-0.021	22.701	0.010	0.010	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.012	0.001	18.854	0.009	0.009	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.038	-0.014	17.411	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.012	0.024	16.111	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.890	0.950	12.773	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.039	0.026	11.834	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.024	-0.009	14.573	0.020	0.020	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.015	0.001	14.876	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.035	0.001	18.986	0.014	0.014	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.017	-0.009	22.458	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	161	HIS	0	0.012	-0.006	24.519	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	TYR	0	0.008	0.006	24.460	0.008	0.008	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.794	0.914	30.004	0.042	0.042	0.000	0.000	0.000	0.000
161	A	164	THR	0	0.049	0.028	30.040	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.916	0.948	32.742	0.062	0.062	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.015	-0.021	35.039	0.004	0.004	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.078	0.074	32.408	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.992	0.977	34.558	0.040	0.040	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.006	-0.012	37.041	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.000	0.003	38.093	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.014	0.024	32.629	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.031	-0.021	33.087	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	PRO	0	-0.012	-0.011	32.384	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.100	0.048	25.812	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.878	-0.949	28.675	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.920	-0.969	30.744	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	177	PHE	0	-0.020	-0.023	22.983	0.004	0.004	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.008	-0.006	24.862	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.914	0.969	27.442	0.035	0.035	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.108	-0.042	27.954	0.005	0.005	0.000	0.000	0.000	0.000
178	A	181	PHE	0	-0.017	-0.018	23.039	0.006	0.006	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.895	-0.939	25.248	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.080	-0.037	22.607	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	184	TYR	0	-0.024	-0.018	21.633	0.003	0.003	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.878	-0.933	17.508	-0.247	-0.247	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.905	0.957	21.214	0.104	0.104	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.013	0.011	17.204	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.055	0.037	20.175	0.020	0.020	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.050	0.020	20.496	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.000	-0.011	14.745	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.018	-0.003	12.245	0.015	0.015	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.920	-0.965	9.914	-0.787	-0.787	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.054	-0.027	6.883	0.163	0.163	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.025	-0.004	5.285	-0.562	-0.559	0.000	-0.017	0.015	0.000
192	A	195	GLU	-1	-0.945	-0.966	3.811	-1.026	-0.912	0.012	-0.114	-0.011	0.000
193	A	196	LYS	1	0.939	0.978	4.817	-0.484	-0.448	0.000	-0.007	-0.028	0.000
194	A	197	PRO	0	0.003	-0.001	6.275	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.956	0.984	9.815	0.019	0.019	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.948	-0.982	12.315	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.778	0.891	14.646	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.889	0.945	14.055	0.267	0.267	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.008	0.018	17.186	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.007	-0.005	15.671	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.024	-0.021	18.907	0.009	0.009	0.000	0.000	0.000	0.000
202	A	205	MET	0	-0.011	0.004	16.964	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.964	-0.996	21.165	-0.104	-0.104	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.057	-0.021	23.351	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	208	GLN	-1	-0.941	-0.963	24.337	-0.152	-0.152	0.000	0.000	0.000	0.000

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