FMO DATABASE

FMODB ID: N29VQ

Calculation Name: 4G9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G9Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q930A6

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2845998.023393
FMO2-HF: Nuclear repulsion	2755886.104057
FMO2-HF: Total energy	-90111.919336
FMO2-MP2: Total energy	-90380.565412

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:10:GLN)

Summations of interaction energy for fragment #1(A:10: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.
-16.632	-8.646	5.361	-4.335	-9.011	-0.013

Interaction energy analysis for fragmet #1(A:10:GLN)

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	12	PRO	0	-0.005	0.003	3.813	1.631	3.084	-0.016	-0.571	-0.866	0.002
4	A	13	ASN	0	0.068	0.039	6.408	0.211	0.211	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.022	0.003	5.572	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.925	-0.976	8.268	0.259	0.259	0.000	0.000	0.000	0.000
7	A	16	GLY	0	-0.002	0.022	11.604	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.684	0.825	6.913	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.894	0.951	12.544	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.011	0.008	14.113	0.010	0.010	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.093	0.037	11.680	0.025	0.025	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.037	0.003	7.628	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.852	-0.916	10.118	0.665	0.665	0.000	0.000	0.000	0.000
14	A	23	GLN	0	0.028	0.016	13.469	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.003	0.028	11.438	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.881	0.918	8.645	-0.971	-0.971	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.080	-0.032	14.155	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.007	0.002	16.811	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.004	-0.011	15.860	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	PRO	0	0.041	0.018	13.094	0.093	0.093	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.002	-0.003	11.941	0.193	0.193	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.031	0.022	11.651	0.235	0.235	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.732	-0.855	7.025	0.945	0.945	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.015	0.005	7.441	0.553	0.553	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.020	-0.020	6.647	1.229	1.229	0.000	0.000	0.000	0.000
26	A	35	THR	0	-0.013	-0.003	6.557	0.292	0.292	0.000	0.000	0.000	0.000
27	A	36	GLN	0	-0.002	-0.019	2.225	-7.201	-5.729	2.196	-1.545	-2.123	-0.024
28	A	37	GLN	0	0.026	0.001	2.643	-1.666	1.627	1.500	-1.819	-2.974	-0.001
29	A	38	ARG	1	0.931	0.976	3.707	-3.626	-3.580	0.000	0.151	-0.197	0.001
30	A	39	LEU	0	-0.008	0.016	6.720	-0.711	-0.711	0.000	0.000	0.000	0.000
31	A	40	TYR	0	0.028	-0.032	3.364	-1.039	-0.628	0.024	-0.084	-0.351	0.000
32	A	41	GLY	0	0.000	0.006	2.793	-3.880	-2.353	1.619	-1.407	-1.738	0.010
33	A	42	ASP	-1	-0.968	-0.971	3.432	-3.194	-3.543	0.039	0.945	-0.635	-0.001
34	A	43	VAL	0	-0.006	-0.013	6.169	-0.516	-0.516	0.000	0.000	0.000	0.000
35	A	44	TRP	0	-0.090	-0.073	6.481	-0.293	-0.293	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.072	-0.019	4.702	-0.369	-0.236	-0.001	-0.005	-0.127	0.000
37	A	46	ARG	1	0.839	0.912	8.082	0.449	0.449	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.014	-0.001	11.008	0.062	0.062	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.008	0.012	13.454	0.057	0.057	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.013	0.012	15.270	0.074	0.074	0.000	0.000	0.000	0.000
41	A	50	ASN	0	0.035	0.032	14.053	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.990	0.962	9.036	1.436	1.436	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.822	0.894	12.881	0.429	0.429	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.763	-0.878	16.301	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.836	0.917	11.568	0.769	0.769	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.001	0.028	13.921	0.026	0.026	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.015	0.020	15.404	0.063	0.063	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.011	0.007	17.037	0.051	0.051	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.031	-0.029	13.873	0.049	0.049	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.014	0.006	16.684	0.054	0.054	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.015	0.008	19.280	0.037	0.037	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.015	0.009	18.739	0.029	0.029	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.036	-0.020	16.380	0.029	0.029	0.000	0.000	0.000	0.000
54	A	63	ILE	0	-0.019	0.000	20.592	0.025	0.025	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.010	0.003	24.029	0.018	0.018	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.850	0.920	20.979	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.074	-0.025	24.419	0.017	0.017	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.906	-0.957	19.111	0.090	0.090	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.034	0.004	20.511	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.029	0.009	20.356	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.012	0.012	16.083	0.003	0.003	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.025	0.002	16.460	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.010	0.024	18.265	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.056	-0.036	8.371	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.029	0.021	11.273	-0.099	-0.099	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.004	-0.001	15.188	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.855	-0.929	14.584	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.030	0.001	9.659	0.069	0.069	0.000	0.000	0.000	0.000
69	A	78	ALA	0	-0.038	-0.021	13.502	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.011	-0.002	16.212	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.916	-0.947	12.102	-0.508	-0.508	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.101	-0.064	11.328	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	82	GLY	0	-0.005	0.004	14.857	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.070	-0.024	17.797	0.034	0.034	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.988	0.986	20.201	0.263	0.263	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.054	0.015	23.255	0.006	0.006	0.000	0.000	0.000	0.000
77	A	86	SER	0	0.057	0.029	24.866	0.007	0.007	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.828	-0.905	23.474	-0.285	-0.285	0.000	0.000	0.000	0.000
79	A	88	ILE	0	-0.003	0.007	20.266	0.011	0.011	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.012	0.001	24.164	0.021	0.021	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.754	-0.853	27.787	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.044	-0.031	23.417	0.006	0.006	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.022	-0.013	25.140	0.014	0.014	0.000	0.000	0.000	0.000
84	A	93	THR	0	0.012	0.011	27.909	0.016	0.016	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.012	0.002	28.966	0.009	0.009	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.004	-0.017	25.093	0.009	0.009	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.000	0.012	29.571	0.012	0.012	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.020	-0.018	32.530	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.011	0.004	30.725	0.004	0.004	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.048	-0.021	28.272	0.002	0.002	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.019	0.019	30.616	0.012	0.012	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.062	0.016	32.197	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	102	GLY	0	-0.017	-0.006	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.904	0.960	27.548	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.078	0.056	28.201	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	105	MET	0	0.002	0.001	29.316	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.039	-0.012	27.407	0.002	0.002	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.033	-0.037	25.175	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.029	0.023	25.704	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.023	0.013	27.065	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	110	PRO	0	-0.010	-0.013	21.653	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.047	0.014	22.300	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.037	-0.005	23.652	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.882	-0.938	21.307	0.013	0.013	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.018	-0.019	19.842	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.004	-0.012	21.273	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.011	0.012	24.000	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.835	0.917	19.812	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.837	0.931	15.775	0.298	0.298	0.000	0.000	0.000	0.000
110	A	119	GLY	0	-0.015	0.006	22.341	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.051	-0.018	23.422	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.050	0.028	26.617	0.013	0.013	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.006	-0.052	30.111	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.919	-0.949	32.086	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.019	-0.006	26.081	0.001	0.001	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.061	-0.023	28.466	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.002	-0.002	30.453	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.016	0.007	31.963	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.002	-0.004	35.748	0.001	0.001	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.923	-0.960	38.101	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.036	-0.023	37.152	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.018	-0.016	39.934	0.004	0.004	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.029	0.027	39.155	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.054	-0.033	33.983	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	134	PRO	0	-0.011	-0.021	38.707	0.006	0.006	0.000	0.000	0.000	0.000
126	A	135	LEU	0	0.010	0.017	40.039	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.893	-0.948	41.258	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.858	-0.965	43.022	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.943	-0.949	46.395	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.004	-0.001	42.063	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.795	-0.888	43.070	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.010	0.007	44.523	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	GLN	0	0.001	-0.002	45.946	0.007	0.007	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.770	0.878	40.888	0.062	0.062	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.003	-0.007	44.493	0.004	0.004	0.000	0.000	0.000	0.000
136	A	145	THR	0	-0.011	-0.004	46.883	0.005	0.005	0.000	0.000	0.000	0.000
137	A	146	THR	0	-0.050	-0.021	45.221	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.007	-0.011	43.452	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.009	0.009	46.548	0.004	0.004	0.000	0.000	0.000	0.000
140	A	149	ASN	0	-0.020	-0.021	49.959	0.003	0.003	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.058	-0.003	45.712	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.009	-0.020	44.433	0.003	0.003	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.031	0.026	49.238	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.050	-0.033	51.433	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.033	0.000	48.968	0.002	0.002	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.012	-0.009	47.467	0.002	0.002	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.045	0.030	48.567	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.013	0.007	49.183	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.027	0.017	41.749	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.014	0.017	44.639	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	160	GLN	0	-0.035	-0.022	45.997	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.009	0.001	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.048	-0.032	40.555	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	163	THR	0	-0.001	-0.010	41.739	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.856	-0.926	43.502	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.032	-0.019	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.014	0.001	36.643	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.058	-0.046	37.236	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.913	0.967	40.217	0.059	0.059	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.874	-0.930	39.941	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.004	0.017	33.405	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	171	TRP	0	-0.096	-0.093	31.040	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.048	-0.009	35.503	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.837	0.909	33.816	0.097	0.097	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.029	0.016	33.860	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.900	-0.948	30.858	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.068	-0.032	25.743	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	177	ALA	0	0.058	0.036	27.944	0.012	0.012	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.061	0.022	28.996	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.829	0.894	21.280	0.343	0.343	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.772	-0.865	24.026	-0.295	-0.295	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.857	0.923	25.593	0.131	0.131	0.000	0.000	0.000	0.000
173	A	182	SER	0	0.007	0.007	28.127	0.017	0.017	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.032	0.003	20.385	0.011	0.011	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.005	-0.006	22.778	0.009	0.009	0.000	0.000	0.000	0.000
176	A	185	THR	0	0.003	-0.004	24.539	0.022	0.022	0.000	0.000	0.000	0.000
177	A	186	ILE	0	-0.010	-0.011	24.078	0.016	0.016	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.006	0.008	21.300	0.016	0.016	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.023	0.014	23.125	0.023	0.023	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.026	-0.005	25.343	0.018	0.018	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.003	-0.006	22.910	0.018	0.018	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.032	-0.036	21.956	0.023	0.023	0.000	0.000	0.000	0.000
183	A	192	VAL	0	-0.046	-0.018	23.716	0.023	0.023	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.044	0.035	26.769	0.006	0.006	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.017	0.000	28.530	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.014	-0.031	29.573	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.970	-0.967	31.632	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	197	GLN	0	0.019	0.000	33.093	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.004	0.006	27.740	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.037	0.014	31.268	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	200	PHE	0	-0.007	-0.002	33.823	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	201	HIS	0	0.055	0.012	30.490	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	202	LEU	0	0.003	0.015	27.062	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	203	ASN	0	0.009	-0.008	30.081	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	204	LYS	1	0.981	1.017	32.531	0.100	0.100	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.011	-0.007	27.367	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.071	-0.032	27.815	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	207	ASP	-1	-0.866	-0.923	30.264	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	208	ASN	0	-0.085	-0.041	30.475	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.006	0.003	29.323	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.084	-0.023	22.547	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	211	SER	0	0.049	0.014	23.257	0.022	0.022	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.744	-0.863	24.766	-0.149	-0.149	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.903	-0.956	19.304	-0.412	-0.412	0.000	0.000	0.000	0.000
205	A	214	GLN	0	0.088	0.050	20.095	0.025	0.025	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.017	0.006	20.399	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.006	-0.004	20.976	0.023	0.023	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.785	-0.867	15.128	-0.404	-0.404	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.021	-0.005	17.012	0.008	0.008	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.015	-0.010	18.748	0.028	0.028	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.034	-0.029	14.960	0.056	0.056	0.000	0.000	0.000	0.000
212	A	221	HIS	0	-0.021	-0.017	11.417	0.067	0.067	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.006	-0.007	15.199	0.054	0.054	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.000	0.019	17.085	0.035	0.035	0.000	0.000	0.000	0.000
215	A	224	PHE	0	-0.072	-0.041	12.034	0.106	0.106	0.000	0.000	0.000	0.000
216	A	225	TYR	0	-0.014	-0.017	11.125	0.010	0.010	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.002	0.008	16.321	0.004	0.004	0.000	0.000	0.000	0.000
218	A	227	GLY	0	-0.001	0.016	18.639	0.006	0.006	0.000	0.000	0.000	0.000
219	A	228	TRP	0	0.045	-0.009	15.078	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.009	-0.011	21.037	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	230	ASN	0	0.026	0.019	22.998	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.020	0.031	20.648	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.043	-0.037	22.767	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.007	-0.005	25.116	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.033	0.018	25.108	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.032	-0.005	23.136	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	236	PRO	0	-0.009	0.002	27.119	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	237	VAL	0	0.023	0.017	30.134	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.034	0.006	27.281	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.920	0.971	29.201	0.021	0.021	0.000	0.000	0.000	0.000
231	A	240	ALA	0	0.030	0.015	30.459	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.037	-0.013	31.472	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	242	PHE	0	0.029	-0.006	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.941	-0.966	31.796	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	244	LYS	1	0.952	0.978	34.687	0.056	0.056	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.818	0.908	33.101	0.124	0.124	0.000	0.000	0.000	0.000
237	A	246	ARG	1	0.746	0.839	29.765	0.121	0.121	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.039	0.004	36.905	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)