FMO DATABASE

FMODB ID: MVZZZ

Calculation Name: 2OQJ-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OQJ

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2129270.226866
FMO2-HF: Nuclear repulsion	2045372.434714
FMO2-HF: Total energy	-83897.792152
FMO2-MP2: Total energy	-84141.656117

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(E:1:GLU)

Summations of interaction energy for fragment #1(E:1: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.
-7.754	-3.972	0.639	-1.411	-3.009	0.005

Interaction energy analysis for fragmet #1(E:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.933 / q_NPA : -0.982

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	E	3	GLN	0	-0.002	0.012	2.544	-9.691	-7.067	0.341	-0.968	-1.996	0.005
4	E	4	LEU	0	0.004	-0.007	5.964	-4.048	-4.048	0.000	0.000	0.000	0.000
5	E	5	VAL	0	0.004	-0.008	9.698	1.085	1.085	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.761	-0.874	12.063	20.472	20.472	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.058	-0.028	15.753	-0.241	-0.241	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.041	0.001	18.683	-0.279	-0.279	0.000	0.000	0.000	0.000
9	E	9	GLY	0	-0.003	0.012	21.653	-0.601	-0.601	0.000	0.000	0.000	0.000
10	E	10	GLY	0	0.005	0.001	23.476	-0.175	-0.175	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.044	-0.016	26.589	-0.082	-0.082	0.000	0.000	0.000	0.000
12	E	12	VAL	0	0.017	0.017	29.499	-0.192	-0.192	0.000	0.000	0.000	0.000
13	E	13	LYS	1	0.887	0.960	32.235	-8.494	-8.494	0.000	0.000	0.000	0.000
14	E	14	ALA	0	0.056	0.029	35.545	0.091	0.091	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.063	-0.039	36.643	-0.267	-0.267	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.050	-0.017	35.245	-0.088	-0.088	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.009	-0.047	32.160	-0.020	-0.020	0.000	0.000	0.000	0.000
18	E	18	LEU	0	-0.017	-0.008	25.846	-0.079	-0.079	0.000	0.000	0.000	0.000
19	E	19	ILE	0	-0.019	-0.009	24.788	-0.014	-0.014	0.000	0.000	0.000	0.000
20	E	20	LEU	0	-0.022	0.011	20.885	0.179	0.179	0.000	0.000	0.000	0.000
21	E	21	SER	0	0.000	0.001	19.579	-0.063	-0.063	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.055	-0.030	14.369	-0.078	-0.078	0.000	0.000	0.000	0.000
23	E	23	GLY	0	0.067	0.061	13.869	-0.735	-0.735	0.000	0.000	0.000	0.000
24	E	24	VAL	0	-0.030	-0.028	9.340	1.273	1.273	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.048	0.018	5.701	-2.369	-2.369	0.000	0.000	0.000	0.000
26	E	26	ASN	0	-0.066	-0.048	2.994	-5.102	-3.944	0.298	-0.443	-1.013	0.000
27	E	27	PHE	0	0.003	-0.007	5.431	0.023	0.023	0.000	0.000	0.000	0.000
28	E	28	ARG	1	0.834	0.913	8.236	-18.876	-18.876	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.036	0.001	12.022	0.072	0.072	0.000	0.000	0.000	0.000
30	E	30	SER	0	-0.039	-0.012	14.057	-0.356	-0.356	0.000	0.000	0.000	0.000
31	E	31	ALA	0	-0.033	-0.002	14.050	-0.916	-0.916	0.000	0.000	0.000	0.000
32	E	32	HIS	0	-0.040	-0.026	11.386	0.620	0.620	0.000	0.000	0.000	0.000
33	E	33	THR	0	-0.010	-0.006	15.945	-0.846	-0.846	0.000	0.000	0.000	0.000
34	E	34	MET	0	-0.022	0.000	12.799	1.087	1.087	0.000	0.000	0.000	0.000
35	E	35	ASN	0	-0.026	-0.035	16.065	-1.975	-1.975	0.000	0.000	0.000	0.000
36	E	36	TRP	0	-0.007	0.009	17.197	0.998	0.998	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.009	-0.015	17.991	-0.848	-0.848	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.795	0.887	19.828	-11.126	-11.126	0.000	0.000	0.000	0.000
39	E	39	ARG	1	0.886	0.949	19.864	-15.214	-15.214	0.000	0.000	0.000	0.000
40	E	40	VAL	0	0.030	0.025	22.376	-0.095	-0.095	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.014	-0.020	25.471	0.230	0.230	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.018	0.006	27.563	-0.052	-0.052	0.000	0.000	0.000	0.000
43	E	43	GLY	0	0.031	0.024	24.867	-0.100	-0.100	0.000	0.000	0.000	0.000
44	E	44	GLY	0	-0.008	0.006	23.567	0.668	0.668	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.005	-0.010	18.730	0.085	0.085	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.824	-0.901	22.889	10.819	10.819	0.000	0.000	0.000	0.000
47	E	47	TRP	0	-0.005	0.001	20.927	0.338	0.338	0.000	0.000	0.000	0.000
48	E	48	VAL	0	-0.026	-0.010	22.530	-0.627	-0.627	0.000	0.000	0.000	0.000
49	E	49	ALA	0	0.009	-0.012	22.688	-0.650	-0.650	0.000	0.000	0.000	0.000
50	E	50	SER	0	-0.007	0.011	21.236	0.697	0.697	0.000	0.000	0.000	0.000
51	E	51	ILE	0	-0.007	0.003	19.720	-0.736	-0.736	0.000	0.000	0.000	0.000
52	E	52	SER	0	0.066	0.026	20.776	0.535	0.535	0.000	0.000	0.000	0.000
53	E	52	THR	0	0.058	0.025	19.119	0.059	0.059	0.000	0.000	0.000	0.000
54	E	53	SER	0	0.027	-0.003	21.594	-0.518	-0.518	0.000	0.000	0.000	0.000
55	E	54	SER	0	-0.041	-0.024	23.545	-0.396	-0.396	0.000	0.000	0.000	0.000
56	E	55	THR	0	-0.052	-0.003	25.439	-0.470	-0.470	0.000	0.000	0.000	0.000
57	E	56	TYR	0	-0.036	-0.038	26.437	-0.536	-0.536	0.000	0.000	0.000	0.000
58	E	57	ARG	1	0.866	0.921	25.721	-10.637	-10.637	0.000	0.000	0.000	0.000
59	E	58	ASP	-1	-0.797	-0.866	25.698	10.203	10.203	0.000	0.000	0.000	0.000
60	E	59	TYR	0	-0.016	-0.019	25.882	0.581	0.581	0.000	0.000	0.000	0.000
61	E	60	ALA	0	0.071	0.041	27.180	-0.309	-0.309	0.000	0.000	0.000	0.000
62	E	61	ASP	-1	-0.839	-0.928	28.917	9.150	9.150	0.000	0.000	0.000	0.000
63	E	62	ALA	0	-0.042	-0.015	30.979	-0.201	-0.201	0.000	0.000	0.000	0.000
64	E	63	VAL	0	-0.006	-0.008	27.641	-0.137	-0.137	0.000	0.000	0.000	0.000
65	E	64	LYS	1	0.873	0.944	31.088	-9.666	-9.666	0.000	0.000	0.000	0.000
66	E	65	GLY	0	-0.004	0.002	32.633	-0.279	-0.279	0.000	0.000	0.000	0.000
67	E	66	ARG	1	0.678	0.821	31.878	-9.824	-9.824	0.000	0.000	0.000	0.000
68	E	67	PHE	0	0.045	0.004	26.671	0.083	0.083	0.000	0.000	0.000	0.000
69	E	68	THR	0	-0.056	-0.029	28.173	-0.306	-0.306	0.000	0.000	0.000	0.000
70	E	69	VAL	0	0.014	0.036	22.214	0.271	0.271	0.000	0.000	0.000	0.000
71	E	70	SER	0	-0.026	-0.019	23.595	-0.634	-0.634	0.000	0.000	0.000	0.000
72	E	71	ARG	1	0.756	0.867	17.645	-14.573	-14.573	0.000	0.000	0.000	0.000
73	E	72	ASP	-1	-0.869	-0.928	19.690	13.054	13.054	0.000	0.000	0.000	0.000
74	E	73	ASP	-1	-0.799	-0.914	18.116	15.420	15.420	0.000	0.000	0.000	0.000
75	E	74	LEU	0	-0.044	-0.017	17.646	0.514	0.514	0.000	0.000	0.000	0.000
76	E	75	GLU	-1	-0.905	-0.956	17.503	15.336	15.336	0.000	0.000	0.000	0.000
77	E	76	ASP	-1	-0.825	-0.868	13.423	20.084	20.084	0.000	0.000	0.000	0.000
78	E	77	PHE	0	0.016	0.013	14.778	1.040	1.040	0.000	0.000	0.000	0.000
79	E	78	VAL	0	-0.041	-0.019	16.429	-0.829	-0.829	0.000	0.000	0.000	0.000
80	E	79	TYR	0	0.007	-0.017	18.759	0.098	0.098	0.000	0.000	0.000	0.000
81	E	80	LEU	0	0.006	-0.005	21.949	-0.196	-0.196	0.000	0.000	0.000	0.000
82	E	81	GLN	0	-0.001	0.002	24.079	-0.347	-0.347	0.000	0.000	0.000	0.000
83	E	82	MET	0	0.000	0.017	25.566	-0.080	-0.080	0.000	0.000	0.000	0.000
84	E	82	HIS	0	0.070	0.035	29.465	-0.323	-0.323	0.000	0.000	0.000	0.000
85	E	82	LYS	1	0.930	0.958	33.256	-7.935	-7.935	0.000	0.000	0.000	0.000
86	E	82	MET	0	-0.019	0.013	28.562	-0.020	-0.020	0.000	0.000	0.000	0.000
87	E	83	ARG	1	0.940	0.971	33.475	-9.176	-9.176	0.000	0.000	0.000	0.000
88	E	84	VAL	0	0.062	0.020	33.021	0.247	0.247	0.000	0.000	0.000	0.000
89	E	85	GLU	-1	-0.837	-0.923	32.208	9.380	9.380	0.000	0.000	0.000	0.000
90	E	86	ASP	-1	-0.764	-0.840	29.329	10.460	10.460	0.000	0.000	0.000	0.000
91	E	87	THR	0	-0.023	0.000	27.763	0.499	0.499	0.000	0.000	0.000	0.000
92	E	88	ALA	0	-0.021	-0.010	24.225	-0.116	-0.116	0.000	0.000	0.000	0.000
93	E	89	ILE	0	-0.033	-0.004	18.674	-0.029	-0.029	0.000	0.000	0.000	0.000
94	E	90	TYR	0	-0.011	-0.029	20.285	-0.158	-0.158	0.000	0.000	0.000	0.000
95	E	91	TYR	0	0.013	-0.003	14.822	-0.154	-0.154	0.000	0.000	0.000	0.000
96	E	93	ALA	0	0.036	0.007	12.588	1.627	1.627	0.000	0.000	0.000	0.000
97	E	94	ARG	1	0.834	0.892	7.942	-29.348	-29.348	0.000	0.000	0.000	0.000
98	E	95	LYS	1	0.822	0.895	12.781	-14.490	-14.490	0.000	0.000	0.000	0.000
99	E	96	GLY	0	0.014	-0.001	12.178	-0.191	-0.191	0.000	0.000	0.000	0.000
100	E	97	SER	0	-0.040	-0.042	11.288	0.029	0.029	0.000	0.000	0.000	0.000
101	E	98	ASP	-1	-0.888	-0.934	9.463	26.590	26.590	0.000	0.000	0.000	0.000
102	E	99	ARG	1	0.866	0.927	10.815	-16.561	-16.561	0.000	0.000	0.000	0.000
103	E	100	LEU	0	0.003	0.015	12.452	-0.563	-0.563	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.055	-0.034	15.062	-1.046	-1.046	0.000	0.000	0.000	0.000
105	E	100	ASP	-1	-0.904	-0.943	18.755	12.438	12.438	0.000	0.000	0.000	0.000
106	E	100	ASN	0	-0.047	-0.028	20.883	0.215	0.215	0.000	0.000	0.000	0.000
107	E	100	ASP	-1	-0.744	-0.835	15.422	17.555	17.555	0.000	0.000	0.000	0.000
108	E	100	PRO	0	-0.007	0.007	14.247	-0.695	-0.695	0.000	0.000	0.000	0.000
109	E	100	PHE	0	-0.022	-0.026	13.702	0.077	0.077	0.000	0.000	0.000	0.000
110	E	101	ASP	-1	-0.773	-0.845	9.237	27.085	27.085	0.000	0.000	0.000	0.000
111	E	102	ALA	0	0.014	0.015	7.087	2.983	2.983	0.000	0.000	0.000	0.000
112	E	103	TRP	0	-0.035	-0.043	8.664	-3.970	-3.970	0.000	0.000	0.000	0.000
113	E	104	GLY	0	0.044	0.042	9.496	3.059	3.059	0.000	0.000	0.000	0.000
114	E	105	PRO	0	-0.025	-0.021	10.396	-1.011	-1.011	0.000	0.000	0.000	0.000
115	E	106	GLY	0	0.002	0.000	12.460	-1.355	-1.355	0.000	0.000	0.000	0.000
116	E	107	THR	0	-0.044	-0.025	16.073	-0.509	-0.509	0.000	0.000	0.000	0.000
117	E	108	VAL	0	0.010	-0.003	19.221	-0.460	-0.460	0.000	0.000	0.000	0.000
118	E	109	VAL	0	0.007	0.011	22.477	-0.323	-0.323	0.000	0.000	0.000	0.000
119	E	110	THR	0	-0.008	-0.008	25.603	-0.133	-0.133	0.000	0.000	0.000	0.000
120	E	111	VAL	0	0.002	-0.004	28.978	-0.169	-0.169	0.000	0.000	0.000	0.000
121	E	112	SER	0	-0.023	-0.016	32.267	-0.190	-0.190	0.000	0.000	0.000	0.000
122	E	113	PRO	0	0.040	-0.005	35.415	-0.099	-0.099	0.000	0.000	0.000	0.000
123	E	114	ALA	0	-0.028	-0.005	38.404	-0.175	-0.175	0.000	0.000	0.000	0.000
124	E	115	SER	0	0.022	0.022	39.790	0.093	0.093	0.000	0.000	0.000	0.000
125	E	116	THR	0	-0.056	-0.035	40.997	-0.058	-0.058	0.000	0.000	0.000	0.000
126	E	117	LYS	1	0.904	0.951	43.615	-6.992	-6.992	0.000	0.000	0.000	0.000
127	E	118	GLY	0	0.062	0.039	45.590	-0.034	-0.034	0.000	0.000	0.000	0.000
128	E	119	PRO	0	-0.039	-0.015	48.621	0.101	0.101	0.000	0.000	0.000	0.000
129	E	120	SER	0	-0.036	-0.013	50.386	-0.088	-0.088	0.000	0.000	0.000	0.000
130	E	121	VAL	0	0.006	-0.004	52.397	0.040	0.040	0.000	0.000	0.000	0.000
131	E	122	PHE	0	0.019	0.005	51.544	-0.098	-0.098	0.000	0.000	0.000	0.000
132	E	123	PRO	0	-0.002	0.004	56.808	0.010	0.010	0.000	0.000	0.000	0.000
133	E	124	LEU	0	-0.032	-0.017	56.509	0.046	0.046	0.000	0.000	0.000	0.000
134	E	125	ALA	0	-0.002	-0.010	60.488	-0.074	-0.074	0.000	0.000	0.000	0.000
135	E	126	PRO	0	0.058	0.044	63.946	0.032	0.032	0.000	0.000	0.000	0.000
136	E	127	SER	0	-0.027	-0.024	66.043	-0.017	-0.017	0.000	0.000	0.000	0.000
137	E	128	SER	0	-0.005	-0.007	68.269	-0.023	-0.023	0.000	0.000	0.000	0.000
138	E	129	LYS	1	0.971	0.982	71.226	-4.410	-4.410	0.000	0.000	0.000	0.000
139	E	130	SER	0	0.016	-0.005	69.272	0.057	0.057	0.000	0.000	0.000	0.000
140	E	133	THR	0	0.017	0.020	70.540	-0.036	-0.036	0.000	0.000	0.000	0.000
141	E	134	SER	0	0.009	0.004	72.830	-0.041	-0.041	0.000	0.000	0.000	0.000
142	E	135	GLY	0	0.011	0.008	75.311	0.052	0.052	0.000	0.000	0.000	0.000
143	E	136	GLY	0	0.004	0.006	75.270	-0.048	-0.048	0.000	0.000	0.000	0.000
144	E	137	THR	0	-0.019	-0.013	69.644	-0.033	-0.033	0.000	0.000	0.000	0.000
145	E	138	ALA	0	-0.007	0.012	69.359	0.037	0.037	0.000	0.000	0.000	0.000
146	E	139	ALA	0	0.013	-0.001	64.305	0.001	0.001	0.000	0.000	0.000	0.000
147	E	140	LEU	0	-0.015	0.006	63.960	0.010	0.010	0.000	0.000	0.000	0.000
148	E	141	GLY	0	0.046	0.005	60.905	0.009	0.009	0.000	0.000	0.000	0.000
149	E	142	CYS	0	-0.112	-0.018	58.157	-0.032	-0.032	0.000	0.000	0.000	0.000
150	E	143	LEU	0	0.037	0.025	51.785	0.049	0.049	0.000	0.000	0.000	0.000
151	E	144	VAL	0	-0.019	-0.008	51.325	-0.012	-0.012	0.000	0.000	0.000	0.000
152	E	145	LYS	1	0.863	0.906	46.012	-6.810	-6.810	0.000	0.000	0.000	0.000
153	E	146	ASP	-1	-0.806	-0.881	45.144	7.046	7.046	0.000	0.000	0.000	0.000
154	E	147	TYR	0	-0.040	-0.035	46.261	-0.045	-0.045	0.000	0.000	0.000	0.000
155	E	148	PHE	0	0.022	0.011	38.788	0.155	0.155	0.000	0.000	0.000	0.000
156	E	149	PRO	0	0.027	0.023	42.390	-0.063	-0.063	0.000	0.000	0.000	0.000
157	E	150	GLU	-1	-0.751	-0.872	44.075	6.641	6.641	0.000	0.000	0.000	0.000
158	E	151	PRO	0	-0.011	-0.004	46.480	0.031	0.031	0.000	0.000	0.000	0.000
159	E	152	VAL	0	-0.007	-0.023	49.479	-0.028	-0.028	0.000	0.000	0.000	0.000
160	E	153	THR	0	-0.049	-0.013	52.447	-0.056	-0.056	0.000	0.000	0.000	0.000
161	E	154	VAL	0	0.001	-0.013	55.798	0.000	0.000	0.000	0.000	0.000	0.000
162	E	156	SER	0	-0.008	0.007	58.445	-0.026	-0.026	0.000	0.000	0.000	0.000
163	E	157	TRP	0	0.027	0.021	61.371	0.004	0.004	0.000	0.000	0.000	0.000
164	E	162	ASN	0	0.025	0.000	65.085	0.008	0.008	0.000	0.000	0.000	0.000
165	E	163	SER	0	-0.008	-0.013	66.411	-0.066	-0.066	0.000	0.000	0.000	0.000
166	E	164	GLY	0	-0.013	-0.001	66.186	-0.010	-0.010	0.000	0.000	0.000	0.000
167	E	165	ALA	0	-0.032	-0.002	67.020	-0.027	-0.027	0.000	0.000	0.000	0.000
168	E	166	LEU	0	-0.038	-0.008	68.022	-0.058	-0.058	0.000	0.000	0.000	0.000
169	E	167	THR	0	0.017	-0.004	66.610	0.064	0.064	0.000	0.000	0.000	0.000
170	E	168	SER	0	-0.003	-0.009	66.723	0.074	0.074	0.000	0.000	0.000	0.000
171	E	169	GLY	0	0.054	0.023	66.880	-0.005	-0.005	0.000	0.000	0.000	0.000
172	E	171	VAL	0	-0.028	-0.009	61.927	0.042	0.042	0.000	0.000	0.000	0.000
173	E	172	HIS	0	-0.005	0.006	59.399	0.083	0.083	0.000	0.000	0.000	0.000
174	E	173	THR	0	0.001	-0.013	55.325	0.019	0.019	0.000	0.000	0.000	0.000
175	E	174	PHE	0	-0.013	0.003	53.082	0.013	0.013	0.000	0.000	0.000	0.000
176	E	175	PRO	0	0.015	0.001	49.814	0.040	0.040	0.000	0.000	0.000	0.000
177	E	176	ALA	0	-0.014	0.010	47.128	0.004	0.004	0.000	0.000	0.000	0.000
178	E	177	VAL	0	0.016	0.009	44.681	0.081	0.081	0.000	0.000	0.000	0.000
179	E	178	LEU	0	-0.044	-0.022	38.063	-0.018	-0.018	0.000	0.000	0.000	0.000
180	E	179	GLN	0	-0.024	-0.023	41.276	-0.028	-0.028	0.000	0.000	0.000	0.000
181	E	180	SER	0	0.053	0.022	36.993	0.085	0.085	0.000	0.000	0.000	0.000
182	E	182	SER	0	0.005	0.005	36.554	0.239	0.239	0.000	0.000	0.000	0.000
183	E	183	GLY	0	0.031	0.017	37.419	0.133	0.133	0.000	0.000	0.000	0.000
184	E	184	LEU	0	-0.105	-0.056	38.172	-0.069	-0.069	0.000	0.000	0.000	0.000
185	E	185	TYR	0	0.040	0.024	41.510	0.072	0.072	0.000	0.000	0.000	0.000
186	E	186	SER	0	-0.057	-0.044	44.831	-0.084	-0.084	0.000	0.000	0.000	0.000
187	E	187	LEU	0	0.048	0.045	48.001	0.033	0.033	0.000	0.000	0.000	0.000
188	E	188	SER	0	0.039	0.015	51.118	-0.019	-0.019	0.000	0.000	0.000	0.000
189	E	189	SER	0	-0.028	-0.017	54.604	-0.039	-0.039	0.000	0.000	0.000	0.000
190	E	190	VAL	0	0.019	-0.005	57.940	-0.032	-0.032	0.000	0.000	0.000	0.000
191	E	191	VAL	0	0.032	0.019	60.997	-0.014	-0.014	0.000	0.000	0.000	0.000
192	E	192	THR	0	-0.024	-0.004	64.702	0.004	0.004	0.000	0.000	0.000	0.000
193	E	193	VAL	0	0.009	0.003	67.533	-0.035	-0.035	0.000	0.000	0.000	0.000
194	E	194	PRO	0	0.055	0.027	70.973	0.009	0.009	0.000	0.000	0.000	0.000
195	E	195	SER	0	0.025	0.002	73.611	0.028	0.028	0.000	0.000	0.000	0.000
196	E	196	SER	0	0.002	-0.002	74.585	0.019	0.019	0.000	0.000	0.000	0.000
197	E	197	SER	0	-0.032	-0.016	74.258	-0.012	-0.012	0.000	0.000	0.000	0.000
198	E	198	LEU	0	0.010	-0.001	70.536	0.031	0.031	0.000	0.000	0.000	0.000
199	E	199	GLY	0	-0.029	-0.006	74.033	0.025	0.025	0.000	0.000	0.000	0.000
200	E	200	THR	0	-0.025	-0.019	76.364	-0.050	-0.050	0.000	0.000	0.000	0.000
201	E	203	GLN	0	-0.052	-0.013	72.879	-0.044	-0.044	0.000	0.000	0.000	0.000
202	E	205	THR	0	0.003	0.015	71.180	0.065	0.065	0.000	0.000	0.000	0.000
203	E	206	TYR	0	0.027	0.003	67.446	0.001	0.001	0.000	0.000	0.000	0.000
204	E	207	ILE	0	0.007	-0.002	64.868	0.056	0.056	0.000	0.000	0.000	0.000
205	E	209	ASN	0	0.038	-0.011	61.517	0.000	0.000	0.000	0.000	0.000	0.000
206	E	210	VAL	0	0.023	0.013	54.897	0.052	0.052	0.000	0.000	0.000	0.000
207	E	211	ASN	0	0.000	-0.009	56.354	0.024	0.024	0.000	0.000	0.000	0.000
208	E	212	HIS	0	0.028	0.031	47.357	-0.055	-0.055	0.000	0.000	0.000	0.000
209	E	213	LYS	1	0.984	0.972	52.074	-5.826	-5.826	0.000	0.000	0.000	0.000
210	E	214	PRO	0	0.011	0.018	46.989	-0.024	-0.024	0.000	0.000	0.000	0.000
211	E	215	SER	0	-0.027	-0.032	48.331	0.002	0.002	0.000	0.000	0.000	0.000
212	E	216	ASN	0	-0.025	-0.006	49.599	-0.144	-0.144	0.000	0.000	0.000	0.000
213	E	217	THR	0	0.028	0.024	51.703	-0.098	-0.098	0.000	0.000	0.000	0.000
214	E	218	LYS	1	0.884	0.933	54.347	-5.618	-5.618	0.000	0.000	0.000	0.000
215	E	219	VAL	0	-0.011	-0.007	55.830	-0.019	-0.019	0.000	0.000	0.000	0.000
216	E	220	ASP	-1	-0.819	-0.884	58.793	5.133	5.133	0.000	0.000	0.000	0.000
217	E	221	LYS	1	0.891	0.935	59.744	-5.349	-5.349	0.000	0.000	0.000	0.000
218	E	222	LYS	1	0.847	0.906	62.302	-4.665	-4.665	0.000	0.000	0.000	0.000
219	E	225	VAL	0	-0.044	-0.023	62.933	0.063	0.063	0.000	0.000	0.000	0.000
220	E	226	GLU	-1	-0.774	-0.883	65.589	4.540	4.540	0.000	0.000	0.000	0.000
221	E	227	PRO	0	-0.010	0.007	67.014	0.076	0.076	0.000	0.000	0.000	0.000
222	E	228	LYS	1	0.969	0.992	63.567	-5.091	-5.091	0.000	0.000	0.000	0.000

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