FMO DATABASE

FMODB ID: G5V31

Calculation Name: 3F56-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F56

Chain ID: A

ChEMBL ID:

UniProt ID: Q7V2D3

Base Structure: X-ray

Registration Date: 2023-09-23

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2288503.788002
FMO2-HF: Nuclear repulsion	2209224.62226
FMO2-HF: Total energy	-79279.165742
FMO2-MP2: Total energy	-79507.763652

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:50:GLN)

Summations of interaction energy for fragment #1(A:50: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.
-28.99	-20.38	1.63	-4.473	-5.767	-0.004

Interaction energy analysis for fragmet #1(A:50:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.038

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	52	GLU	-1	-0.851	-0.907	2.478	-14.689	-9.498	1.158	-2.663	-3.686	-0.024
4	A	53	GLN	0	-0.088	-0.041	3.921	1.259	1.840	0.000	-0.127	-0.454	0.000
5	A	54	ILE	0	-0.060	-0.035	5.521	1.006	1.006	0.000	0.000	0.000	0.000
6	A	55	GLU	-1	-0.783	-0.857	7.801	-0.199	-0.199	0.000	0.000	0.000	0.000
7	A	56	LEU	0	-0.009	-0.020	11.469	0.134	0.134	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.847	0.927	13.680	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	58	THR	0	0.007	-0.022	16.573	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	59	TYR	0	0.010	0.007	17.373	0.013	0.013	0.000	0.000	0.000	0.000
11	A	60	VAL	0	0.003	-0.005	19.560	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	61	PHE	0	0.034	0.019	23.060	0.009	0.009	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.010	-0.008	24.981	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.804	-0.887	28.371	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	64	SER	0	-0.025	-0.017	30.488	0.004	0.004	0.000	0.000	0.000	0.000
16	A	65	LEU	0	-0.016	0.012	29.558	0.001	0.001	0.000	0.000	0.000	0.000
17	A	66	GLN	0	0.008	0.010	33.103	0.001	0.001	0.000	0.000	0.000	0.000
18	A	67	PRO	0	0.053	0.010	35.962	0.006	0.006	0.000	0.000	0.000	0.000
19	A	68	GLN	0	-0.023	-0.016	37.814	0.010	0.010	0.000	0.000	0.000	0.000
20	A	69	LEU	0	0.001	0.004	30.916	0.008	0.008	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.010	0.004	33.112	0.008	0.008	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.014	0.007	34.004	0.008	0.008	0.000	0.000	0.000	0.000
23	A	72	TYR	0	-0.061	-0.040	30.691	0.009	0.009	0.000	0.000	0.000	0.000
24	A	73	MET	0	-0.014	-0.015	26.303	0.005	0.005	0.000	0.000	0.000	0.000
25	A	74	GLY	0	-0.005	0.007	30.046	0.012	0.012	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.075	-0.031	32.278	0.008	0.008	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.016	-0.008	28.708	0.009	0.009	0.000	0.000	0.000	0.000
28	A	77	SER	0	-0.116	-0.056	26.444	0.017	0.017	0.000	0.000	0.000	0.000
29	A	78	ARG	1	0.891	0.925	24.849	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	79	GLY	0	0.000	0.022	25.493	0.014	0.014	0.000	0.000	0.000	0.000
31	A	80	PHE	0	-0.060	-0.050	25.476	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	81	LEU	0	0.025	0.008	28.478	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	82	PRO	0	0.001	0.015	29.908	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	83	ILE	0	-0.037	-0.027	31.500	0.003	0.003	0.000	0.000	0.000	0.000
35	A	84	PRO	0	0.010	-0.015	33.921	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	85	GLY	0	-0.015	0.000	35.227	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	86	ASP	-1	-0.843	-0.919	30.223	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	87	SER	0	-0.034	-0.026	27.921	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	88	CYS	0	-0.037	-0.031	25.768	0.016	0.016	0.000	0.000	0.000	0.000
40	A	89	LEU	0	-0.029	0.008	18.730	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	90	TRP	0	0.034	0.008	21.064	0.036	0.036	0.000	0.000	0.000	0.000
42	A	91	MET	0	-0.020	-0.015	15.859	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.803	-0.888	16.522	0.117	0.117	0.000	0.000	0.000	0.000
44	A	93	VAL	0	-0.006	-0.009	10.963	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	94	SER	0	0.024	0.030	11.421	0.137	0.137	0.000	0.000	0.000	0.000
46	A	95	PRO	0	0.082	0.036	6.916	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	96	GLY	0	0.060	0.025	9.926	0.073	0.073	0.000	0.000	0.000	0.000
48	A	97	MET	0	0.003	-0.018	9.901	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	98	ALA	0	0.001	0.006	7.269	0.257	0.257	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.023	0.011	8.707	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	100	HIS	0	0.021	0.022	11.088	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.917	0.975	2.777	-14.438	-11.600	0.472	-1.683	-1.627	0.020
53	A	102	VAL	0	0.035	0.017	10.037	-0.209	-0.209	0.000	0.000	0.000	0.000
54	A	103	THR	0	0.007	-0.018	11.862	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.862	-0.914	12.693	0.310	0.310	0.000	0.000	0.000	0.000
56	A	105	ILE	0	-0.007	-0.013	8.927	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	106	ALA	0	-0.001	-0.001	13.547	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	107	LEU	0	-0.037	-0.026	16.547	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.786	0.882	15.340	-0.292	-0.292	0.000	0.000	0.000	0.000
60	A	109	ALA	0	-0.009	0.016	17.096	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.018	-0.030	19.041	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	111	ASN	0	-0.016	-0.003	22.454	0.025	0.025	0.000	0.000	0.000	0.000
63	A	112	VAL	0	-0.018	0.013	21.006	0.010	0.010	0.000	0.000	0.000	0.000
64	A	113	ARG	1	0.890	0.955	23.808	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	114	LEU	0	0.034	0.013	19.417	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	115	GLY	0	0.049	0.017	22.996	0.005	0.005	0.000	0.000	0.000	0.000
67	A	116	GLN	0	0.032	0.008	22.187	0.014	0.014	0.000	0.000	0.000	0.000
68	A	117	MET	0	-0.006	-0.002	17.020	0.015	0.015	0.000	0.000	0.000	0.000
69	A	118	ILE	0	-0.051	-0.012	18.743	0.006	0.006	0.000	0.000	0.000	0.000
70	A	119	VAL	0	-0.004	-0.004	14.681	0.013	0.013	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.837	-0.915	17.318	0.231	0.231	0.000	0.000	0.000	0.000
72	A	121	ARG	1	0.916	0.954	17.785	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.039	-0.023	15.946	0.044	0.044	0.000	0.000	0.000	0.000
74	A	123	PHE	0	0.016	0.001	14.419	0.027	0.027	0.000	0.000	0.000	0.000
75	A	124	GLY	0	0.020	0.022	14.326	0.030	0.030	0.000	0.000	0.000	0.000
76	A	125	SER	0	-0.020	-0.001	15.238	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	126	LEU	0	-0.039	-0.020	15.993	0.041	0.041	0.000	0.000	0.000	0.000
78	A	127	ALA	0	0.030	0.019	19.189	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	128	LEU	0	-0.034	-0.008	18.213	0.020	0.020	0.000	0.000	0.000	0.000
80	A	129	TYR	0	0.052	0.027	22.705	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	130	HIS	0	0.023	-0.006	26.291	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	131	LYS	1	0.931	0.972	28.308	0.031	0.031	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.887	-0.925	29.952	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	133	GLN	0	0.080	0.025	28.480	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	134	SER	0	0.018	0.005	26.828	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.026	-0.007	25.064	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	136	VAL	0	0.002	0.002	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	137	LEU	0	-0.003	-0.007	21.929	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	138	HIS	0	0.040	0.037	20.972	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	139	SER	0	-0.011	-0.003	18.904	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	140	GLY	0	-0.017	-0.018	17.104	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	141	ASP	-1	-0.908	-0.946	16.401	-0.344	-0.344	0.000	0.000	0.000	0.000
93	A	142	VAL	0	0.011	0.005	14.585	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	143	VAL	0	-0.051	-0.027	12.184	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.047	-0.028	11.574	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	145	ASP	-1	-0.862	-0.919	12.016	-0.883	-0.883	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.076	-0.031	9.621	-0.272	-0.272	0.000	0.000	0.000	0.000
98	A	147	ILE	0	-0.105	-0.065	7.142	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.023	0.028	8.174	-0.347	-0.347	0.000	0.000	0.000	0.000
100	A	149	SER	0	-0.054	-0.049	10.057	0.055	0.055	0.000	0.000	0.000	0.000
101	A	150	GLU	-1	-0.800	-0.908	12.497	-0.599	-0.599	0.000	0.000	0.000	0.000
102	A	151	VAL	0	0.053	0.026	16.275	0.028	0.028	0.000	0.000	0.000	0.000
103	A	152	ARG	1	0.862	0.906	19.111	0.316	0.316	0.000	0.000	0.000	0.000
104	A	153	LYS	1	0.826	0.919	12.763	0.950	0.950	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.787	0.936	16.159	0.187	0.187	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.017	-0.030	16.834	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	156	LYS	1	0.864	0.929	18.821	0.199	0.199	0.000	0.000	0.000	0.000
108	A	157	PRO	0	-0.019	0.004	22.578	0.014	0.014	0.000	0.000	0.000	0.000
109	A	158	SER	0	0.006	0.005	24.981	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	159	THR	0	0.005	-0.026	26.985	0.010	0.010	0.000	0.000	0.000	0.000
111	A	160	SER	0	-0.035	-0.034	29.120	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	161	TRP	0	-0.063	-0.046	30.943	0.002	0.002	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.024	-0.011	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	163	GLU	-1	-0.856	-0.913	36.462	0.021	0.021	0.000	0.000	0.000	0.000
115	A	164	VAL	0	0.008	-0.003	40.137	0.001	0.001	0.000	0.000	0.000	0.000
116	A	165	ILE	0	-0.017	0.010	42.117	0.000	0.000	0.000	0.000	0.000	0.000
117	A	166	CYS	0	-0.037	-0.044	45.145	0.001	0.001	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.014	0.005	48.458	0.002	0.002	0.000	0.000	0.000	0.000
119	A	168	ILE	0	-0.002	0.010	44.700	0.002	0.002	0.000	0.000	0.000	0.000
120	A	169	THR	0	0.062	0.016	48.396	0.000	0.000	0.000	0.000	0.000	0.000
121	A	170	PRO	0	0.047	-0.010	49.095	0.002	0.002	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.913	-0.950	49.385	0.040	0.040	0.000	0.000	0.000	0.000
123	A	172	HIS	0	0.029	0.007	42.037	0.005	0.005	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.039	0.021	44.613	0.003	0.003	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.028	-0.020	44.850	0.003	0.003	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.005	-0.008	42.332	0.005	0.005	0.000	0.000	0.000	0.000
127	A	176	ILE	0	0.022	0.018	39.674	0.005	0.005	0.000	0.000	0.000	0.000
128	A	177	ASN	0	-0.066	-0.041	40.152	0.004	0.004	0.000	0.000	0.000	0.000
129	A	178	ARG	1	0.945	0.971	41.586	-0.062	-0.062	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.019	0.007	37.126	0.010	0.010	0.000	0.000	0.000	0.000
131	A	180	ASN	0	-0.039	-0.016	31.505	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	181	ARG	1	0.878	0.963	34.613	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.059	-0.032	33.588	0.005	0.005	0.000	0.000	0.000	0.000
134	A	183	GLY	0	0.033	0.022	35.723	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	184	SER	0	-0.031	-0.013	37.534	0.003	0.003	0.000	0.000	0.000	0.000
136	A	185	MET	0	-0.045	-0.032	41.138	0.002	0.002	0.000	0.000	0.000	0.000
137	A	186	ILE	0	0.037	0.030	42.860	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	187	GLN	0	-0.038	-0.041	44.723	0.001	0.001	0.000	0.000	0.000	0.000
139	A	188	SER	0	0.030	0.011	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	189	GLY	0	-0.048	-0.017	50.128	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	190	MET	0	-0.045	0.009	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	191	SER	0	0.032	0.015	46.366	0.002	0.002	0.000	0.000	0.000	0.000
143	A	192	MET	0	-0.022	-0.016	40.695	0.003	0.003	0.000	0.000	0.000	0.000
144	A	193	PHE	0	0.047	0.015	35.765	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	194	ILE	0	-0.041	-0.017	36.254	0.004	0.004	0.000	0.000	0.000	0.000
146	A	195	LEU	0	0.021	-0.003	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.798	-0.847	29.265	0.064	0.064	0.000	0.000	0.000	0.000
148	A	197	THR	0	-0.023	-0.019	25.742	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	198	GLU	-1	-0.905	-0.945	22.914	0.066	0.066	0.000	0.000	0.000	0.000
150	A	199	PRO	0	-0.006	-0.009	19.563	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	200	ALA	0	0.029	0.029	21.645	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	201	GLY	0	0.047	0.000	21.757	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	202	TYR	0	0.021	-0.015	20.496	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.019	0.011	25.366	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.014	0.001	25.465	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	205	LYS	1	0.849	0.922	27.118	0.074	0.074	0.000	0.000	0.000	0.000
157	A	206	ALA	0	0.026	0.011	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.015	0.011	31.410	0.000	0.000	0.000	0.000	0.000	0.000
159	A	208	ASN	0	-0.021	-0.019	31.453	0.007	0.007	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.797	-0.895	32.194	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.023	0.015	34.944	0.000	0.000	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.807	-0.919	36.677	0.007	0.007	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.743	0.848	33.392	0.051	0.051	0.000	0.000	0.000	0.000
164	A	213	SER	0	-0.058	-0.025	38.864	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	214	ALA	0	-0.006	0.010	41.322	0.000	0.000	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.041	-0.005	42.744	0.003	0.003	0.000	0.000	0.000	0.000
167	A	216	ILE	0	-0.010	-0.002	39.438	0.002	0.002	0.000	0.000	0.000	0.000
168	A	217	THR	0	-0.024	-0.006	42.037	0.001	0.001	0.000	0.000	0.000	0.000
169	A	218	ILE	0	0.011	0.005	35.444	0.001	0.001	0.000	0.000	0.000	0.000
170	A	219	ILE	0	-0.028	-0.007	38.074	0.004	0.004	0.000	0.000	0.000	0.000
171	A	220	ASP	-1	-0.709	-0.853	33.426	0.079	0.079	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.010	0.007	29.254	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.790	0.893	28.499	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	223	ALA	0	0.039	0.017	24.842	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	224	VAL	0	-0.003	-0.009	21.000	0.001	0.001	0.000	0.000	0.000	0.000
176	A	225	GLY	0	0.017	0.013	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.029	-0.019	21.646	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	227	PHE	0	0.008	0.010	22.750	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	228	GLY	0	-0.008	0.009	25.636	0.012	0.012	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.772	0.861	26.782	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	230	LEU	0	-0.006	0.011	30.506	0.004	0.004	0.000	0.000	0.000	0.000
182	A	231	THR	0	-0.034	-0.025	32.976	0.000	0.000	0.000	0.000	0.000	0.000
183	A	232	LEU	0	0.050	0.019	36.322	0.002	0.002	0.000	0.000	0.000	0.000
184	A	233	ALA	0	0.004	0.012	39.245	0.000	0.000	0.000	0.000	0.000	0.000
185	A	234	GLY	0	0.059	0.019	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	235	LYS	1	0.942	0.970	46.375	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.829	-0.901	47.652	0.002	0.002	0.000	0.000	0.000	0.000
188	A	237	GLY	0	0.070	0.034	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	238	ASP	-1	-0.891	-0.952	46.007	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	239	VAL	0	-0.041	-0.028	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	240	GLU	-1	-0.927	-0.960	42.685	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.786	-0.884	42.841	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	242	ALA	0	-0.020	-0.011	39.972	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	243	ALA	0	-0.004	-0.006	38.734	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	244	ALA	0	-0.003	0.001	38.321	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	245	ALA	0	-0.023	-0.026	37.851	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	246	ALA	0	-0.024	0.001	34.609	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	247	ILE	0	0.023	0.006	33.498	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.833	0.917	33.808	0.032	0.032	0.000	0.000	0.000	0.000
200	A	249	ALA	0	-0.018	0.000	31.380	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	250	ILE	0	0.011	-0.006	28.645	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	251	ASP	-1	-0.862	-0.934	29.217	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	252	GLN	0	-0.057	-0.038	30.126	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	253	ILE	0	-0.075	-0.031	24.495	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	254	SER	0	0.028	0.017	25.663	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	255	ASN	0	-0.069	-0.028	26.475	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	256	TYR	0	0.009	0.030	23.115	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLN)