FMO DATABASE

FMODB ID: 17GVZ

Calculation Name: 3EDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EDM

Chain ID: A

ChEMBL ID:

UniProt ID: A9CEK0

Base Structure: X-ray

Registration Date: 2023-09-20

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2429232.361545
FMO2-HF: Nuclear repulsion	2348036.456481
FMO2-HF: Total energy	-81195.905065
FMO2-MP2: Total energy	-81432.332424

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-3.52	2.045	3.212	-4.36	-4.418	-0.031

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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	4	PHE	0	-0.016	-0.016	3.278	-0.521	1.403	-0.002	-0.880	-1.042	0.002
4	A	5	THR	0	0.037	0.023	2.348	-1.856	-0.627	2.595	-1.878	-1.945	-0.014
5	A	6	ASN	0	-0.051	-0.019	4.305	0.673	0.728	0.000	-0.027	-0.028	0.000
6	A	7	ARG	1	0.854	0.925	7.573	0.478	0.478	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.033	0.010	9.428	-0.208	-0.208	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.045	-0.020	9.797	0.118	0.118	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.034	0.013	12.896	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.021	-0.012	14.454	0.055	0.055	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.045	0.022	17.186	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.036	0.002	21.003	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.026	-0.007	19.213	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.011	0.009	21.142	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.816	0.925	23.240	0.063	0.063	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.777	-0.894	21.891	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.018	0.012	18.346	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.040	0.016	17.937	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.788	0.883	16.891	0.142	0.142	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.007	0.008	15.891	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.046	-0.032	13.535	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.008	-0.001	12.217	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.050	0.020	11.695	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.899	0.975	8.054	-0.433	-0.433	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.017	-0.009	7.685	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.006	0.010	6.602	-0.455	-0.455	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.012	-0.014	6.622	-0.347	-0.347	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.796	-0.857	3.111	1.350	1.824	0.030	-0.113	-0.391	0.000
29	A	30	GLY	0	-0.010	-0.007	2.608	-5.437	-3.593	0.590	-1.453	-0.982	-0.019
30	A	31	ALA	0	-0.019	-0.004	4.396	0.498	0.537	-0.001	-0.009	-0.030	0.000
31	A	32	ASN	0	-0.033	-0.001	7.365	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.003	-0.005	10.365	0.113	0.113	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.030	0.024	12.781	0.032	0.032	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.018	-0.007	16.035	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.040	0.017	18.346	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.011	-0.018	22.006	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.057	0.008	24.418	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.000	-0.006	27.738	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.046	0.022	29.846	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.012	-0.002	25.181	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.848	-0.928	25.102	-0.159	-0.159	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.016	-0.008	22.681	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.020	0.000	20.450	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.011	0.008	20.234	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.003	0.001	19.304	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.024	0.007	16.258	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.033	-0.007	16.106	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.020	0.007	17.328	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.899	-0.965	15.065	-0.456	-0.456	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.043	-0.031	11.910	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.852	-0.917	13.200	-0.662	-0.662	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.827	0.930	15.444	0.396	0.396	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.078	-0.033	9.145	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.044	-0.020	11.153	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.862	0.934	7.458	1.890	1.890	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.011	0.000	12.610	0.089	0.089	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.026	-0.011	14.359	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.025	0.000	15.489	0.044	0.044	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.000	-0.007	18.343	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.019	-0.010	20.507	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.928	0.974	23.591	0.135	0.135	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.010	-0.020	25.902	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.876	-0.895	27.410	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.043	-0.043	24.050	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.050	-0.042	28.577	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.035	0.031	31.433	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.041	0.004	31.380	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.069	0.042	31.427	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.897	-0.963	29.767	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.042	-0.019	26.379	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.925	-0.972	26.597	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.003	0.014	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.017	-0.007	23.409	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.019	-0.016	22.187	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.069	-0.042	22.837	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.068	0.042	23.611	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.039	-0.016	18.764	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.037	-0.021	19.290	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.929	-0.962	20.689	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.867	0.949	17.576	0.454	0.454	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.028	-0.039	14.759	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.012	0.021	15.919	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.947	-0.986	16.437	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.008	-0.004	15.543	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.061	0.039	12.299	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.020	0.014	13.769	0.088	0.088	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.023	0.010	14.708	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.010	0.003	14.433	0.054	0.054	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.024	0.018	17.635	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.003	-0.010	18.798	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.010	0.011	21.999	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.006	-0.001	25.208	0.015	0.015	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.069	-0.052	28.318	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.011	0.002	29.992	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.005	0.016	32.952	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.005	-0.007	35.103	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.860	0.938	34.560	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.971	0.999	39.947	0.015	0.015	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.027	-0.024	42.872	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.038	-0.006	45.459	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.016	0.001	46.581	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.877	-0.935	46.121	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.124	-0.041	42.369	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.796	-0.887	45.414	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.875	-0.957	44.722	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.015	0.005	43.373	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.002	-0.009	38.883	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.002	-0.007	39.799	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.004	-0.012	38.889	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.035	0.049	36.114	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.033	-0.023	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.008	-0.015	33.899	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.785	-0.859	33.702	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.040	-0.021	29.758	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.088	-0.052	29.260	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.024	-0.002	29.013	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.002	-0.030	30.426	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.005	-0.012	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.027	-0.003	24.607	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.002	-0.005	27.015	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.021	0.012	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.027	-0.013	24.110	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.033	0.022	24.175	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.956	0.980	25.232	0.025	0.025	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.033	-0.035	26.268	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.001	-0.010	21.493	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.016	0.014	22.956	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.055	-0.026	23.823	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.930	0.970	21.744	0.124	0.124	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.036	0.001	17.999	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.051	0.034	16.079	0.028	0.028	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.935	0.937	18.151	-0.188	-0.188	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.046	-0.021	16.807	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.007	0.018	15.520	0.020	0.020	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.024	-0.018	15.153	0.055	0.055	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.017	0.002	16.826	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.035	-0.017	15.727	0.047	0.047	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.008	-0.025	18.908	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.032	0.004	20.243	0.018	0.018	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.022	-0.017	23.512	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.013	-0.020	26.201	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.120	0.061	27.172	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.011	0.015	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.039	-0.031	31.475	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.775	0.876	27.383	-0.148	-0.148	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.881	-0.943	34.050	0.068	0.068	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.012	0.020	36.319	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.042	-0.026	35.766	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.024	0.017	36.697	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.038	-0.004	38.512	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.009	0.009	40.216	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.017	-0.010	35.999	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.097	0.054	37.208	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.050	0.037	38.314	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.019	0.006	28.641	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.028	0.022	33.404	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.010	-0.010	34.233	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.046	-0.024	32.566	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.895	0.959	26.848	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.065	0.033	30.428	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.020	-0.003	32.499	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.007	0.000	26.452	0.006	0.006	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.040	-0.013	28.184	0.014	0.014	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.021	-0.007	29.254	0.015	0.015	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.011	0.001	26.612	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.011	0.015	24.626	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.929	0.966	26.730	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.027	-0.012	28.723	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.051	0.018	25.226	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.002	0.000	25.089	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.882	0.946	26.246	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.969	-0.970	29.130	0.057	0.057	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.010	-0.003	24.343	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.003	0.026	24.219	0.006	0.006	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.031	-0.035	23.622	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.878	0.952	21.226	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.019	0.021	20.018	0.007	0.007	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.877	0.938	13.090	-0.386	-0.386	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.004	0.007	20.290	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.006	-0.013	18.591	0.026	0.026	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.018	0.021	21.297	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.005	0.012	18.473	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.097	-0.059	21.748	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.023	0.015	22.644	0.011	0.011	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.010	0.015	25.034	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.114	-0.067	27.659	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.013	0.025	25.436	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.008	0.004	29.503	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.017	-0.004	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.956	0.954	21.758	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.896	-0.941	26.244	0.066	0.066	0.000	0.000	0.000	0.000
192	A	215	GLY	0	0.033	0.027	21.952	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	216	SER	0	0.018	-0.010	20.437	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.047	-0.008	19.439	0.028	0.028	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.834	-0.891	16.237	-0.155	-0.155	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.852	-0.920	15.372	0.129	0.129	0.000	0.000	0.000	0.000
197	A	220	VAL	0	-0.043	-0.026	16.685	0.045	0.045	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.022	0.006	13.583	0.029	0.029	0.000	0.000	0.000	0.000
199	A	222	GLY	0	0.001	0.002	12.233	0.008	0.008	0.000	0.000	0.000	0.000
200	A	223	LEU	0	-0.028	-0.003	12.907	0.109	0.109	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.002	-0.018	13.838	0.044	0.044	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.013	0.013	9.079	0.001	0.001	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.001	-0.005	10.840	0.032	0.032	0.000	0.000	0.000	0.000
204	A	227	LEU	0	0.017	0.019	11.920	0.072	0.072	0.000	0.000	0.000	0.000
205	A	228	ALA	0	0.003	0.025	11.474	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.077	-0.060	8.157	0.027	0.027	0.000	0.000	0.000	0.000
207	A	230	ASP	-1	-0.801	-0.896	8.484	0.880	0.880	0.000	0.000	0.000	0.000
208	A	231	ASP	-1	-0.914	-0.948	9.533	2.266	2.266	0.000	0.000	0.000	0.000
209	A	232	ALA	0	-0.060	-0.025	11.337	-0.145	-0.145	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.024	-0.012	13.632	-0.146	-0.146	0.000	0.000	0.000	0.000
211	A	234	TYR	0	-0.046	-0.032	15.345	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	235	VAL	0	-0.005	0.014	17.236	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	236	THR	0	0.018	0.005	19.259	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	237	GLY	0	0.007	0.001	21.940	0.002	0.002	0.000	0.000	0.000	0.000
215	A	238	ALA	0	-0.021	0.002	21.928	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	239	CYS	0	-0.078	-0.044	23.336	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	240	TYR	0	0.018	0.000	17.623	0.027	0.027	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.767	-0.869	22.206	0.152	0.152	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.032	-0.019	19.258	0.032	0.032	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.003	0.003	23.126	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.080	0.043	24.184	0.003	0.003	0.000	0.000	0.000	0.000
222	A	245	GLY	0	-0.041	-0.022	24.022	0.010	0.010	0.000	0.000	0.000	0.000
223	A	246	VAL	0	0.009	0.002	22.354	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	247	LEU	0	-0.043	-0.022	24.834	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	248	PHE	0	0.051	0.042	28.573	0.009	0.009	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.009	-0.004	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)