FMO DATABASE

FMODB ID: 3793L

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	OptAll
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	-2860354.094314
FMO2-HF: Nuclear repulsion	2770241.425599
FMO2-HF: Total energy	-90112.668715
FMO2-MP2: Total energy	-90381.2783

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.
-20.047	-16.91	12.376	-4.759	-10.755	-0.018

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 : 0.015 / q_NPA : -0.003

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	-0.007	0.008	3.870	-0.702	0.797	-0.013	-0.700	-0.786	0.002
4	A	13	ASN	0	0.042	0.005	6.564	0.439	0.439	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.008	0.003	5.091	0.296	0.296	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.925	-0.971	7.957	-0.461	-0.461	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.009	0.019	11.341	0.171	0.171	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.683	0.812	7.027	0.923	0.923	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.809	0.904	12.517	0.492	0.492	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.012	0.008	13.853	0.093	0.093	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.082	0.041	11.647	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.037	0.000	7.526	0.144	0.144	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.829	-0.894	9.832	0.522	0.522	0.000	0.000	0.000	0.000
14	A	23	GLN	0	0.049	0.034	13.157	0.007	0.007	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.023	0.038	11.289	0.049	0.049	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.820	0.869	8.383	-0.593	-0.593	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.080	-0.040	13.861	0.025	0.025	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.005	0.005	16.612	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.011	0.003	15.598	0.024	0.024	0.000	0.000	0.000	0.000
20	A	29	PRO	0	0.045	0.022	12.680	0.109	0.109	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.004	-0.006	11.483	0.302	0.302	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.041	0.028	11.394	0.343	0.343	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.754	-0.834	6.543	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.011	0.005	7.038	1.035	1.035	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.025	-0.030	6.461	1.674	1.674	0.000	0.000	0.000	0.000
26	A	35	THR	0	-0.001	-0.005	6.372	0.238	0.238	0.000	0.000	0.000	0.000
27	A	36	GLN	0	0.001	-0.015	2.005	-8.764	-9.885	6.462	-2.491	-2.849	-0.029
28	A	37	GLN	0	0.026	0.001	2.503	-2.707	0.565	1.791	-2.094	-2.970	0.002
29	A	38	ARG	1	0.908	0.964	3.530	-4.976	-5.125	-0.002	0.438	-0.288	0.001
30	A	39	LEU	0	0.010	0.025	6.403	-0.896	-0.896	0.000	0.000	0.000	0.000
31	A	40	TYR	0	0.061	0.012	2.889	-1.444	-0.815	0.157	-0.165	-0.622	0.000
32	A	41	GLY	0	-0.007	0.015	2.463	-3.757	-2.950	3.963	-2.419	-2.350	0.008
33	A	42	ASP	-1	-0.908	-0.954	3.070	-1.280	-3.233	0.019	2.683	-0.749	-0.002
34	A	43	VAL	0	-0.010	-0.015	6.108	-0.690	-0.690	0.000	0.000	0.000	0.000
35	A	44	TRP	0	-0.072	-0.063	6.458	-0.301	-0.301	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.064	-0.027	4.133	-0.082	0.071	-0.001	-0.011	-0.141	0.000
37	A	46	ARG	1	0.798	0.898	8.119	0.265	0.265	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.024	0.007	10.962	0.026	0.026	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.002	0.014	13.629	0.032	0.032	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.011	-0.012	15.231	0.058	0.058	0.000	0.000	0.000	0.000
41	A	50	ASN	0	0.001	0.008	13.996	-0.170	-0.170	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.953	0.954	9.565	1.868	1.868	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.796	0.881	13.098	0.564	0.564	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.746	-0.862	16.616	-0.521	-0.521	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.832	0.894	11.620	0.828	0.828	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.016	0.035	14.455	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.017	0.006	15.598	0.064	0.064	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.021	0.003	17.111	0.064	0.064	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.027	-0.027	13.873	0.065	0.065	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.000	-0.005	16.819	0.055	0.055	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.012	0.001	19.558	0.049	0.049	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.013	0.012	18.608	0.044	0.044	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.026	-0.013	16.285	0.040	0.040	0.000	0.000	0.000	0.000
54	A	63	ILE	0	-0.001	0.005	20.470	0.037	0.037	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.026	0.013	24.020	0.029	0.029	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.793	0.876	20.238	0.080	0.080	0.000	0.000	0.000	0.000
57	A	66	GLY	0	-0.009	-0.015	23.921	0.026	0.026	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.866	-0.891	19.561	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.037	0.011	20.249	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.025	0.001	20.539	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.014	0.009	15.892	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.004	-0.002	16.530	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.009	-0.016	18.199	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.046	-0.015	8.465	0.001	0.001	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.010	-0.014	10.330	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.002	0.008	15.337	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.817	-0.896	14.230	-1.159	-1.159	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.027	-0.004	10.034	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	78	ALA	0	-0.030	-0.013	13.615	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.009	0.010	16.424	0.020	0.020	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.864	-0.908	12.083	-1.294	-1.294	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.060	-0.042	11.413	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	82	GLY	0	-0.008	0.006	14.757	0.049	0.049	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.074	-0.030	17.648	0.081	0.081	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.902	0.945	20.193	0.452	0.452	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.059	0.016	23.665	0.005	0.005	0.000	0.000	0.000	0.000
77	A	86	SER	0	0.065	0.038	25.002	0.011	0.011	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.744	-0.853	22.966	-0.503	-0.503	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.007	0.021	20.476	0.020	0.020	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.027	0.010	24.265	0.030	0.030	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.739	-0.827	27.942	-0.219	-0.219	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.030	-0.041	23.436	0.018	0.018	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.043	-0.020	25.238	0.024	0.024	0.000	0.000	0.000	0.000
84	A	93	THR	0	-0.002	-0.002	27.973	0.028	0.028	0.000	0.000	0.000	0.000
85	A	94	HIS	0	0.012	0.003	29.204	0.018	0.018	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.012	-0.015	25.156	0.018	0.018	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.013	0.004	29.620	0.016	0.016	0.000	0.000	0.000	0.000
88	A	97	TYR	0	0.002	-0.006	32.452	0.021	0.021	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.006	-0.005	30.810	0.013	0.013	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.059	-0.028	28.318	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.015	0.027	30.542	0.011	0.011	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.069	0.019	32.036	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	102	GLY	0	-0.013	-0.003	32.873	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.867	0.951	26.922	0.115	0.115	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.062	0.044	28.013	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	105	MET	0	0.004	0.005	29.263	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.022	-0.006	27.289	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.040	-0.040	25.029	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.030	0.024	25.623	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.026	0.034	26.993	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	PRO	0	-0.001	-0.012	21.501	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.032	0.014	22.130	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.021	-0.017	23.736	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.807	-0.878	20.742	-0.464	-0.464	0.000	0.000	0.000	0.000
105	A	114	ALA	0	-0.019	-0.019	19.707	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.021	-0.011	21.006	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.015	0.017	23.924	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.818	0.899	18.896	0.540	0.540	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.783	0.869	15.622	0.948	0.948	0.000	0.000	0.000	0.000
110	A	119	GLY	0	-0.011	0.009	22.033	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.054	-0.014	23.130	0.015	0.015	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.043	0.031	26.603	0.019	0.019	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.017	-0.042	30.203	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.871	-0.927	32.028	-0.313	-0.313	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.052	-0.036	27.309	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.043	-0.016	28.354	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.009	-0.012	30.403	0.001	0.001	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.012	0.005	31.913	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.014	-0.010	35.710	0.002	0.002	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.937	-0.964	38.214	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.038	-0.032	36.189	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.016	-0.018	39.388	0.006	0.006	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.009	0.015	39.094	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.032	-0.018	33.991	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	PRO	0	-0.018	-0.026	38.710	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	LEU	0	0.020	0.025	39.966	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.867	-0.931	41.355	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.800	-0.912	43.021	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.969	-0.958	46.090	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	139	ALA	0	-0.004	-0.015	41.980	0.005	0.005	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.749	-0.848	42.971	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.010	0.011	44.445	0.005	0.005	0.000	0.000	0.000	0.000
133	A	142	GLN	0	0.018	0.020	45.725	0.008	0.008	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.757	0.858	41.067	0.105	0.105	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.003	-0.007	44.560	0.005	0.005	0.000	0.000	0.000	0.000
136	A	145	THR	0	-0.021	-0.021	47.086	0.006	0.006	0.000	0.000	0.000	0.000
137	A	146	THR	0	-0.067	-0.041	45.208	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.009	-0.017	43.374	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.021	0.014	46.600	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	ASN	0	-0.028	-0.025	50.139	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.052	-0.006	45.138	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.006	-0.012	44.318	0.004	0.004	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.029	0.026	49.170	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.046	-0.029	51.462	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.041	-0.015	49.344	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.010	-0.004	47.210	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.041	0.025	48.267	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.026	0.015	49.014	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.031	0.021	41.582	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.016	0.018	44.404	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	160	GLN	0	-0.045	-0.029	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	TYR	0	0.000	-0.009	43.169	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.036	-0.034	40.617	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	163	THR	0	-0.019	-0.013	41.670	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.850	-0.917	43.263	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	165	TYR	0	-0.025	-0.010	40.474	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.038	-0.003	36.582	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.043	-0.042	37.137	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.837	0.910	40.109	0.108	0.108	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.844	-0.917	39.308	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.003	0.011	33.290	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	171	TRP	0	-0.096	-0.088	30.852	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.052	-0.012	35.698	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.840	0.911	33.783	0.212	0.212	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.006	0.010	33.740	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.844	-0.915	31.254	-0.279	-0.279	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.061	-0.034	25.283	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	177	ALA	0	0.042	0.037	28.086	0.023	0.023	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.059	0.019	28.863	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.824	0.896	21.242	0.442	0.442	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.792	-0.879	24.284	-0.422	-0.422	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.829	0.896	25.373	0.234	0.234	0.000	0.000	0.000	0.000
173	A	182	SER	0	0.031	0.025	27.965	0.014	0.014	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.047	-0.002	20.165	0.016	0.016	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.004	-0.011	22.544	0.008	0.008	0.000	0.000	0.000	0.000
176	A	185	THR	0	0.003	-0.006	24.318	0.024	0.024	0.000	0.000	0.000	0.000
177	A	186	ILE	0	-0.011	-0.016	24.003	0.021	0.021	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.001	0.008	21.115	0.023	0.023	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.019	0.021	22.937	0.022	0.022	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.020	-0.011	25.140	0.025	0.025	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.025	-0.020	22.493	0.027	0.027	0.000	0.000	0.000	0.000
182	A	191	SER	0	-0.043	-0.047	21.605	0.029	0.029	0.000	0.000	0.000	0.000
183	A	192	VAL	0	-0.045	-0.022	23.275	0.017	0.017	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.060	0.039	26.387	0.008	0.008	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.008	0.011	28.234	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	VAL	0	0.001	-0.035	29.576	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.910	-0.931	31.528	-0.044	-0.044	0.000	0.000	0.000	0.000
188	A	197	GLN	0	-0.009	-0.025	32.709	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.013	0.000	27.471	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.029	0.013	31.119	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	200	PHE	0	-0.007	0.010	33.823	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	201	HIS	0	0.046	0.011	30.370	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	202	LEU	0	0.003	0.010	26.813	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	203	ASN	0	-0.011	-0.006	29.897	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	204	LYS	1	0.946	0.974	32.708	0.161	0.161	0.000	0.000	0.000	0.000
196	A	205	ALA	0	-0.003	-0.011	27.194	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.053	-0.019	27.934	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	207	ASP	-1	-0.813	-0.876	30.268	-0.144	-0.144	0.000	0.000	0.000	0.000
199	A	208	ASN	0	-0.027	0.001	30.390	0.010	0.010	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.015	0.009	29.304	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.068	-0.025	22.402	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	211	SER	0	-0.049	-0.052	23.114	0.031	0.031	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.741	-0.867	24.838	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	213	GLU	-1	-0.821	-0.871	20.176	-0.339	-0.339	0.000	0.000	0.000	0.000
205	A	214	GLN	0	0.042	0.017	19.957	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.019	0.010	20.296	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.001	0.001	20.848	0.021	0.021	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.779	-0.848	14.482	-0.262	-0.262	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.015	-0.004	16.893	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.007	-0.005	18.631	0.021	0.021	0.000	0.000	0.000	0.000
211	A	220	THR	0	-0.033	-0.027	14.508	0.071	0.071	0.000	0.000	0.000	0.000
212	A	221	HIS	0	-0.018	-0.010	11.717	0.123	0.123	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.001	-0.005	14.998	0.027	0.027	0.000	0.000	0.000	0.000
214	A	223	ALA	0	-0.002	0.011	16.872	0.032	0.032	0.000	0.000	0.000	0.000
215	A	224	PHE	0	-0.059	-0.033	11.616	0.144	0.144	0.000	0.000	0.000	0.000
216	A	225	TYR	0	-0.028	-0.028	10.858	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.002	0.013	15.846	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	227	GLY	0	0.005	0.028	18.148	0.019	0.019	0.000	0.000	0.000	0.000
219	A	228	TRP	0	0.042	-0.004	14.935	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	229	PRO	0	-0.002	-0.010	20.683	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	230	ASN	0	0.006	0.019	22.426	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	231	ALA	0	0.027	0.026	20.467	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	232	MET	0	-0.036	-0.032	22.598	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.010	-0.013	25.071	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.027	0.013	24.875	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.031	-0.004	22.594	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	236	PRO	0	-0.015	0.000	26.495	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	237	VAL	0	0.029	0.018	30.026	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.021	0.004	26.807	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	239	LYS	1	0.794	0.885	28.765	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	240	ALA	0	0.032	0.016	30.106	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.024	-0.010	31.190	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	242	PHE	0	0.049	0.009	25.755	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.833	-0.895	31.539	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	244	LYS	1	0.943	0.978	34.437	0.051	0.051	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.750	0.831	32.596	0.124	0.124	0.000	0.000	0.000	0.000
237	A	246	ARG	1	0.765	0.843	29.421	0.086	0.086	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.060	-0.003	36.438	0.005	0.005	0.000	0.000	0.000	0.000

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