FMO DATABASE

FMODB ID: 3QVNL

Calculation Name: 3NRO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NRO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y889

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptH
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2816368.577786
FMO2-HF: Nuclear repulsion	2724705.216481
FMO2-HF: Total energy	-91663.361305
FMO2-MP2: Total energy	-91928.722093

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:68:GLU)

Summations of interaction energy for fragment #1(A:68:GLU)

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.
-20.214	-16.859	14.951	-9.577	-8.73	0.061

Interaction energy analysis for fragmet #1(A:68:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.814 / q_NPA : -0.898

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	70	LYS	1	0.897	0.944	3.153	-51.023	-47.049	0.011	-2.146	-1.840	0.011
4	A	71	LYS	1	0.937	0.988	3.573	-34.303	-33.954	0.001	-0.070	-0.279	0.000
5	A	72	PRO	0	-0.012	0.016	5.193	1.574	1.664	-0.001	-0.001	-0.088	0.000
6	A	73	PHE	0	-0.018	0.002	6.382	0.429	0.429	0.000	0.000	0.000	0.000
7	A	74	SER	0	0.020	-0.024	8.306	-1.250	-1.250	0.000	0.000	0.000	0.000
8	A	75	VAL	0	0.006	-0.001	10.900	0.945	0.945	0.000	0.000	0.000	0.000
9	A	76	LEU	0	0.018	0.019	13.024	-0.775	-0.775	0.000	0.000	0.000	0.000
10	A	77	LEU	0	-0.011	-0.001	15.943	0.109	0.109	0.000	0.000	0.000	0.000
11	A	78	MET	0	-0.037	-0.026	18.675	-0.848	-0.848	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.023	0.019	22.044	0.244	0.244	0.000	0.000	0.000	0.000
13	A	80	SER	0	-0.035	-0.038	25.085	-0.331	-0.331	0.000	0.000	0.000	0.000
14	A	89	GLY	0	-0.004	-0.019	31.451	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	90	ARG	1	0.881	0.944	29.541	-8.807	-8.807	0.000	0.000	0.000	0.000
16	A	91	ALA	0	0.004	0.013	25.601	0.131	0.131	0.000	0.000	0.000	0.000
17	A	92	ASP	-1	-0.879	-0.931	27.589	9.090	9.090	0.000	0.000	0.000	0.000
18	A	93	THR	0	-0.074	-0.044	24.656	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	94	ILE	0	0.042	0.022	22.162	0.401	0.401	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.031	0.024	18.974	-0.265	-0.265	0.000	0.000	0.000	0.000
21	A	96	LEU	0	-0.004	0.012	15.935	0.613	0.613	0.000	0.000	0.000	0.000
22	A	97	ALA	0	0.016	-0.005	14.760	-0.358	-0.358	0.000	0.000	0.000	0.000
23	A	98	THR	0	0.010	0.002	11.989	0.840	0.840	0.000	0.000	0.000	0.000
24	A	99	ALA	0	-0.012	0.020	9.111	-0.583	-0.583	0.000	0.000	0.000	0.000
25	A	100	ASN	0	0.112	0.049	9.063	3.088	3.088	0.000	0.000	0.000	0.000
26	A	101	LYS	1	0.930	0.974	7.714	-26.280	-26.280	0.000	0.000	0.000	0.000
27	A	102	GLN	0	-0.073	-0.041	8.048	-1.460	-1.460	0.000	0.000	0.000	0.000
28	A	103	GLN	0	-0.025	-0.034	11.911	-0.427	-0.427	0.000	0.000	0.000	0.000
29	A	104	ASN	0	-0.055	-0.023	12.652	0.536	0.536	0.000	0.000	0.000	0.000
30	A	105	ALA	0	0.021	-0.007	13.283	-0.902	-0.902	0.000	0.000	0.000	0.000
31	A	106	VAL	0	-0.069	-0.040	13.047	1.288	1.288	0.000	0.000	0.000	0.000
32	A	107	GLU	-1	-0.839	-0.915	14.977	13.053	13.053	0.000	0.000	0.000	0.000
33	A	108	MET	0	-0.032	-0.035	16.580	0.618	0.618	0.000	0.000	0.000	0.000
34	A	109	VAL	0	-0.006	0.005	18.787	-0.595	-0.595	0.000	0.000	0.000	0.000
35	A	110	SER	0	-0.007	-0.009	21.585	0.338	0.338	0.000	0.000	0.000	0.000
36	A	111	ILE	0	0.020	-0.004	23.204	-0.339	-0.339	0.000	0.000	0.000	0.000
37	A	112	PRO	0	0.028	0.035	26.026	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	113	ARG	1	0.953	0.978	29.146	-8.938	-8.938	0.000	0.000	0.000	0.000
39	A	114	ASP	-1	-0.887	-0.971	30.128	8.411	8.411	0.000	0.000	0.000	0.000
40	A	115	THR	0	-0.025	-0.020	28.766	-0.208	-0.208	0.000	0.000	0.000	0.000
41	A	116	LYS	1	0.921	0.966	31.337	-7.778	-7.778	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.036	-0.021	27.907	0.161	0.161	0.000	0.000	0.000	0.000
43	A	118	ASP	-1	-0.962	-0.979	30.858	8.356	8.356	0.000	0.000	0.000	0.000
44	A	119	TYR	0	-0.041	-0.032	28.893	0.412	0.412	0.000	0.000	0.000	0.000
45	A	120	GLY	0	0.116	0.062	31.780	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	121	ASN	0	-0.063	-0.029	34.402	0.088	0.088	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.012	-0.010	37.378	-0.232	-0.232	0.000	0.000	0.000	0.000
48	A	123	ASP	-1	-1.002	-0.973	34.585	8.190	8.190	0.000	0.000	0.000	0.000
49	A	124	ILE	0	0.004	-0.008	35.123	0.155	0.155	0.000	0.000	0.000	0.000
50	A	125	GLY	0	0.012	-0.009	34.332	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.886	0.953	32.802	-8.003	-8.003	0.000	0.000	0.000	0.000
52	A	127	ILE	0	0.008	-0.010	26.101	0.087	0.087	0.000	0.000	0.000	0.000
53	A	128	ASN	0	0.022	0.007	28.477	0.083	0.083	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.028	-0.029	29.822	0.079	0.079	0.000	0.000	0.000	0.000
55	A	130	SER	0	-0.007	0.017	31.861	0.020	0.020	0.000	0.000	0.000	0.000
56	A	131	TYR	0	0.034	0.029	27.345	0.133	0.133	0.000	0.000	0.000	0.000
57	A	132	SER	0	-0.009	-0.009	26.036	0.115	0.115	0.000	0.000	0.000	0.000
58	A	133	ASN	0	-0.027	0.006	27.011	0.210	0.210	0.000	0.000	0.000	0.000
59	A	134	GLY	0	0.018	-0.005	28.098	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	135	GLY	0	-0.003	0.010	24.634	0.220	0.220	0.000	0.000	0.000	0.000
61	A	136	PRO	0	0.061	0.021	21.004	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	137	SER	0	0.003	-0.006	20.071	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	138	GLY	0	0.064	0.035	21.022	0.024	0.024	0.000	0.000	0.000	0.000
64	A	139	THR	0	0.018	-0.009	22.517	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	140	VAL	0	0.003	0.012	17.241	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	141	SER	0	0.072	0.044	20.387	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.009	-0.008	22.702	-0.232	-0.232	0.000	0.000	0.000	0.000
68	A	143	VAL	0	-0.043	-0.033	20.026	-0.268	-0.268	0.000	0.000	0.000	0.000
69	A	144	GLU	-1	-0.904	-0.956	18.255	14.080	14.080	0.000	0.000	0.000	0.000
70	A	145	LYS	1	0.793	0.911	21.671	-10.492	-10.492	0.000	0.000	0.000	0.000
71	A	146	LEU	0	-0.038	-0.014	24.941	-0.282	-0.282	0.000	0.000	0.000	0.000
72	A	147	MET	0	-0.045	-0.034	21.581	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	148	PRO	0	0.005	0.021	21.471	0.464	0.464	0.000	0.000	0.000	0.000
74	A	149	GLY	0	-0.046	-0.032	20.684	0.330	0.330	0.000	0.000	0.000	0.000
75	A	150	VAL	0	-0.006	-0.010	16.225	0.528	0.528	0.000	0.000	0.000	0.000
76	A	151	PRO	0	0.033	0.051	13.330	-0.427	-0.427	0.000	0.000	0.000	0.000
77	A	152	VAL	0	0.038	0.019	13.991	0.701	0.701	0.000	0.000	0.000	0.000
78	A	153	ASP	-1	-0.895	-0.951	8.778	23.800	23.800	0.000	0.000	0.000	0.000
79	A	154	TYR	0	-0.034	-0.026	6.102	1.079	1.079	0.000	0.000	0.000	0.000
80	A	155	PHE	0	0.033	-0.004	12.107	-1.049	-1.049	0.000	0.000	0.000	0.000
81	A	156	ILE	0	-0.028	-0.008	13.998	0.378	0.378	0.000	0.000	0.000	0.000
82	A	157	SER	0	-0.016	-0.008	17.364	-0.467	-0.467	0.000	0.000	0.000	0.000
83	A	158	ILE	0	0.007	0.016	21.040	0.049	0.049	0.000	0.000	0.000	0.000
84	A	159	ASN	0	0.119	0.084	23.536	0.078	0.078	0.000	0.000	0.000	0.000
85	A	160	MET	0	-0.039	-0.037	27.087	0.215	0.215	0.000	0.000	0.000	0.000
86	A	161	GLU	-1	-0.969	-1.002	28.784	9.470	9.470	0.000	0.000	0.000	0.000
87	A	162	GLY	0	0.066	0.012	25.839	0.100	0.100	0.000	0.000	0.000	0.000
88	A	163	PHE	0	-0.066	-0.027	23.944	0.342	0.342	0.000	0.000	0.000	0.000
89	A	164	LYS	1	0.913	0.958	25.716	-9.203	-9.203	0.000	0.000	0.000	0.000
90	A	165	ASP	-1	-0.792	-0.890	26.791	10.894	10.894	0.000	0.000	0.000	0.000
91	A	166	LEU	0	-0.081	-0.041	20.150	0.418	0.418	0.000	0.000	0.000	0.000
92	A	167	VAL	0	-0.024	-0.006	23.350	0.454	0.454	0.000	0.000	0.000	0.000
93	A	168	ASP	-1	-0.822	-0.928	25.683	10.526	10.526	0.000	0.000	0.000	0.000
94	A	169	ALA	0	-0.035	0.002	23.609	0.046	0.046	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.055	-0.004	20.256	0.377	0.377	0.000	0.000	0.000	0.000
96	A	171	GLY	0	-0.038	-0.031	22.608	0.202	0.202	0.000	0.000	0.000	0.000
97	A	172	GLY	0	-0.037	-0.023	25.752	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	173	ILE	0	-0.057	0.002	22.939	0.636	0.636	0.000	0.000	0.000	0.000
99	A	174	THR	0	-0.036	-0.001	24.681	-0.673	-0.673	0.000	0.000	0.000	0.000
100	A	175	VAL	0	0.055	0.015	25.503	0.462	0.462	0.000	0.000	0.000	0.000
101	A	176	TYR	0	-0.025	-0.012	27.588	-0.508	-0.508	0.000	0.000	0.000	0.000
102	A	177	ASN	0	0.028	0.015	29.541	0.114	0.114	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.907	-0.943	31.917	9.193	9.193	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.045	-0.017	33.655	-0.323	-0.323	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.902	-0.978	36.227	7.530	7.530	0.000	0.000	0.000	0.000
106	A	181	LEU	0	-0.052	-0.016	35.176	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	182	THR	0	0.091	0.022	39.026	0.065	0.065	0.000	0.000	0.000	0.000
108	A	183	GLU	-1	-0.956	-0.962	41.430	7.015	7.015	0.000	0.000	0.000	0.000
109	A	184	VAL	0	-0.101	-0.039	42.363	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	185	ASN	0	0.005	-0.004	38.872	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	186	SER	0	0.007	-0.013	38.311	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	187	LYS	1	0.941	1.007	36.872	-8.420	-8.420	0.000	0.000	0.000	0.000
113	A	188	PHE	0	-0.066	-0.076	34.449	0.216	0.216	0.000	0.000	0.000	0.000
114	A	189	VAL	0	0.028	0.021	37.090	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.976	0.990	36.301	-7.746	-7.746	0.000	0.000	0.000	0.000
116	A	191	GLY	0	-0.029	-0.023	33.896	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	192	ASN	0	-0.021	-0.026	28.922	0.463	0.463	0.000	0.000	0.000	0.000
118	A	193	ILE	0	-0.038	0.031	31.550	-0.221	-0.221	0.000	0.000	0.000	0.000
119	A	194	THR	0	-0.017	-0.034	28.895	0.199	0.199	0.000	0.000	0.000	0.000
120	A	195	LEU	0	-0.072	-0.006	29.529	-0.372	-0.372	0.000	0.000	0.000	0.000
121	A	196	ASN	0	0.092	0.038	29.685	0.380	0.380	0.000	0.000	0.000	0.000
122	A	197	GLY	0	0.065	0.036	29.005	0.074	0.074	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.021	-0.033	29.963	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	199	GLU	-1	-0.928	-0.975	32.616	9.091	9.091	0.000	0.000	0.000	0.000
125	A	200	ALA	0	0.054	0.030	28.013	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	201	LEU	0	-0.039	-0.016	29.538	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	202	GLN	0	-0.028	-0.027	31.001	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	203	TYR	0	0.000	0.013	29.028	-0.305	-0.305	0.000	0.000	0.000	0.000
129	A	204	VAL	0	0.024	0.009	27.412	-0.159	-0.159	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.869	0.932	30.482	-9.018	-9.018	0.000	0.000	0.000	0.000
131	A	206	ILE	0	-0.007	0.029	33.311	-0.293	-0.293	0.000	0.000	0.000	0.000
132	A	207	ARG	1	0.910	0.924	34.924	-8.032	-8.032	0.000	0.000	0.000	0.000
133	A	208	HIS	0	0.021	0.010	37.547	0.143	0.143	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.890	-0.941	39.405	7.465	7.465	0.000	0.000	0.000	0.000
135	A	210	ASP	-1	-0.742	-0.845	35.060	8.540	8.540	0.000	0.000	0.000	0.000
136	A	211	PRO	0	0.052	0.026	38.257	0.007	0.007	0.000	0.000	0.000	0.000
137	A	212	ARG	1	0.781	0.884	31.763	-9.122	-9.122	0.000	0.000	0.000	0.000
138	A	213	GLY	0	-0.031	-0.024	36.219	0.101	0.101	0.000	0.000	0.000	0.000
139	A	214	ASP	-1	-0.850	-0.931	33.746	8.664	8.664	0.000	0.000	0.000	0.000
140	A	215	PHE	0	-0.002	0.003	29.605	0.249	0.249	0.000	0.000	0.000	0.000
141	A	216	GLY	0	0.051	0.029	30.900	0.303	0.303	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.864	0.918	30.810	-8.785	-8.785	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.003	-0.003	25.294	0.655	0.655	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.916	-0.945	26.349	10.609	10.609	0.000	0.000	0.000	0.000
145	A	220	ARG	1	0.894	0.941	26.651	-8.656	-8.656	0.000	0.000	0.000	0.000
146	A	221	GLN	0	-0.021	-0.019	24.170	0.446	0.446	0.000	0.000	0.000	0.000
147	A	222	ARG	1	0.943	0.980	21.878	-11.737	-11.737	0.000	0.000	0.000	0.000
148	A	223	ASP	-1	-0.876	-0.945	22.436	11.669	11.669	0.000	0.000	0.000	0.000
149	A	224	VAL	0	-0.004	-0.015	23.568	0.393	0.393	0.000	0.000	0.000	0.000
150	A	225	ILE	0	-0.019	0.007	18.198	0.462	0.462	0.000	0.000	0.000	0.000
151	A	226	ILE	0	-0.026	-0.019	18.088	0.818	0.818	0.000	0.000	0.000	0.000
152	A	227	GLY	0	0.019	-0.016	19.787	0.439	0.439	0.000	0.000	0.000	0.000
153	A	228	ILE	0	0.013	-0.003	18.636	0.150	0.150	0.000	0.000	0.000	0.000
154	A	229	ALA	0	0.028	0.002	15.259	0.652	0.652	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.051	-0.028	16.271	1.702	1.702	0.000	0.000	0.000	0.000
156	A	231	LYS	1	0.867	0.946	18.200	-13.856	-13.856	0.000	0.000	0.000	0.000
157	A	232	VAL	0	-0.062	-0.009	12.905	0.586	0.586	0.000	0.000	0.000	0.000
158	A	243	SER	0	0.014	-0.011	13.716	0.265	0.265	0.000	0.000	0.000	0.000
159	A	244	ILE	0	-0.021	-0.001	12.836	-1.039	-1.039	0.000	0.000	0.000	0.000
160	A	245	MET	0	0.034	0.013	15.857	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	246	LYS	1	0.843	0.929	16.130	-17.422	-17.422	0.000	0.000	0.000	0.000
162	A	247	ALA	0	0.037	0.035	21.310	-0.221	-0.221	0.000	0.000	0.000	0.000
163	A	248	VAL	0	0.028	0.022	22.783	-0.389	-0.389	0.000	0.000	0.000	0.000
164	A	249	GLY	0	0.049	-0.012	23.695	0.268	0.268	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.868	-0.924	23.768	11.466	11.466	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.109	-0.042	25.915	-0.323	-0.323	0.000	0.000	0.000	0.000
167	A	252	PHE	0	0.037	0.001	16.871	0.378	0.378	0.000	0.000	0.000	0.000
168	A	253	GLN	0	0.038	0.033	19.792	-0.341	-0.341	0.000	0.000	0.000	0.000
169	A	254	THR	0	-0.014	-0.018	14.383	0.628	0.628	0.000	0.000	0.000	0.000
170	A	255	ASN	0	0.020	0.015	11.991	-0.341	-0.341	0.000	0.000	0.000	0.000
171	A	256	MET	0	-0.054	-0.006	9.966	0.689	0.689	0.000	0.000	0.000	0.000
172	A	257	THR	0	-0.025	-0.044	8.457	-2.037	-2.037	0.000	0.000	0.000	0.000
173	A	258	LEU	0	0.074	0.019	9.445	1.860	1.860	0.000	0.000	0.000	0.000
174	A	259	THR	0	-0.051	-0.033	7.802	-0.464	-0.464	0.000	0.000	0.000	0.000
175	A	260	ASP	-1	-0.830	-0.880	5.207	34.949	34.949	0.000	0.000	0.000	0.000
176	A	261	ILE	0	0.025	0.011	6.153	2.249	2.249	0.000	0.000	0.000	0.000
177	A	262	THR	0	-0.014	-0.027	6.632	-0.739	-0.739	0.000	0.000	0.000	0.000
178	A	263	SER	0	-0.031	-0.016	1.759	-16.336	-19.160	14.876	-6.612	-5.440	0.048
179	A	264	MET	0	-0.008	-0.003	4.306	-1.983	-1.844	0.000	-0.069	-0.070	0.000
180	A	265	ALA	0	-0.025	-0.005	6.286	-1.616	-1.616	0.000	0.000	0.000	0.000
181	A	266	ALA	0	-0.005	0.005	5.157	-1.971	-1.910	-0.001	-0.001	-0.059	0.000
182	A	267	ASN	0	-0.028	-0.029	3.252	-15.314	-14.402	0.022	-0.420	-0.514	0.003
183	A	268	TYR	0	-0.076	-0.038	2.926	-3.640	-2.986	0.043	-0.258	-0.440	-0.001
184	A	269	SER	0	0.077	0.036	8.244	-0.282	-0.282	0.000	0.000	0.000	0.000
185	A	270	SER	0	-0.014	-0.015	11.161	-0.990	-0.990	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.041	0.003	13.261	-1.020	-1.020	0.000	0.000	0.000	0.000
187	A	272	LEU	0	0.003	0.010	15.202	-1.023	-1.023	0.000	0.000	0.000	0.000
188	A	273	LYS	1	0.923	0.941	17.681	-13.690	-13.690	0.000	0.000	0.000	0.000
189	A	274	ASN	0	0.001	-0.001	17.122	-0.452	-0.452	0.000	0.000	0.000	0.000
190	A	275	VAL	0	0.017	0.034	16.995	0.400	0.400	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.912	-0.946	19.014	12.261	12.261	0.000	0.000	0.000	0.000
192	A	277	SER	0	-0.027	-0.007	20.814	0.098	0.098	0.000	0.000	0.000	0.000
193	A	278	GLN	0	-0.023	-0.019	22.397	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	279	GLU	-1	-0.941	-0.961	24.541	9.972	9.972	0.000	0.000	0.000	0.000
195	A	280	LEU	0	-0.070	-0.011	26.143	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	281	LYS	1	0.984	0.990	27.686	-8.937	-8.937	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.017	-0.015	31.266	0.153	0.153	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.979	-0.981	34.030	7.102	7.102	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.012	0.000	37.270	0.099	0.099	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.898	-0.959	38.675	7.248	7.248	0.000	0.000	0.000	0.000
201	A	286	MET	0	-0.037	-0.023	40.702	0.160	0.160	0.000	0.000	0.000	0.000
202	A	287	ILE	0	-0.011	-0.003	39.604	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	288	TYR	0	0.020	0.032	43.440	0.076	0.076	0.000	0.000	0.000	0.000
204	A	289	SER	0	-0.021	-0.023	43.060	0.178	0.178	0.000	0.000	0.000	0.000
205	A	290	GLU	-1	-0.893	-0.960	45.000	6.014	6.014	0.000	0.000	0.000	0.000
206	A	291	SER	0	-0.088	-0.023	43.252	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	292	TYR	0	-0.001	-0.011	40.694	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.032	0.035	46.805	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	294	PHE	0	-0.058	-0.038	45.237	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	295	ASP	-1	-0.877	-0.947	45.455	6.467	6.467	0.000	0.000	0.000	0.000
211	A	296	LEU	0	-0.080	-0.041	40.558	0.041	0.041	0.000	0.000	0.000	0.000
212	A	297	TYR	0	-0.006	-0.009	36.410	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	298	TYR	0	0.015	0.001	35.640	0.296	0.296	0.000	0.000	0.000	0.000
214	A	299	PHE	0	-0.011	0.023	31.431	-0.170	-0.170	0.000	0.000	0.000	0.000
215	A	300	ALA	0	0.034	0.009	33.532	0.280	0.280	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.001	0.001	30.087	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	302	ASP	-1	-0.805	-0.895	32.098	8.331	8.331	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.968	0.981	31.417	-8.281	-8.281	0.000	0.000	0.000	0.000
219	A	304	THR	0	0.030	0.020	30.597	0.246	0.246	0.000	0.000	0.000	0.000
220	A	305	ASP	-1	-0.882	-0.952	29.320	10.000	10.000	0.000	0.000	0.000	0.000
221	A	306	LEU	0	-0.016	-0.018	25.746	0.371	0.371	0.000	0.000	0.000	0.000
222	A	307	GLU	-1	-0.902	-0.949	25.880	10.685	10.685	0.000	0.000	0.000	0.000
223	A	308	ARG	1	0.928	0.979	23.987	-10.620	-10.620	0.000	0.000	0.000	0.000
224	A	309	ILE	0	0.026	0.002	22.063	0.494	0.494	0.000	0.000	0.000	0.000
225	A	310	ILE	0	0.014	0.012	21.616	0.693	0.693	0.000	0.000	0.000	0.000
226	A	311	THR	0	-0.088	-0.049	21.150	0.521	0.521	0.000	0.000	0.000	0.000
227	A	312	MET	0	-0.101	-0.047	19.776	0.650	0.650	0.000	0.000	0.000	0.000
228	A	313	PHE	0	0.094	0.023	17.301	0.585	0.585	0.000	0.000	0.000	0.000
229	A	314	LYS	1	0.933	0.999	16.042	-11.963	-11.963	0.000	0.000	0.000	0.000
230	A	315	LYS	1	0.880	0.937	16.468	-12.057	-12.057	0.000	0.000	0.000	0.000
231	A	316	SER	0	-0.059	-0.029	14.209	0.511	0.511	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.040	-0.021	10.812	1.216	1.216	0.000	0.000	0.000	0.000
233	A	318	ASP	-1	-0.837	-0.937	12.336	20.165	20.165	0.000	0.000	0.000	0.000
234	A	319	ILE	0	-0.094	-0.028	14.588	-0.515	-0.515	0.000	0.000	0.000	0.000
235	A	320	THR	0	-0.047	-0.012	16.114	-0.475	-0.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:GLU)