FMO DATABASE

FMODB ID: 14K8Z

Calculation Name: 2R9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R9Q

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKA1

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5136395.577098
FMO2-HF: Nuclear repulsion	5007511.838715
FMO2-HF: Total energy	-128883.738382
FMO2-MP2: Total energy	-129264.627352

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-240.493	-226.9	24.735	-15.72	-22.608	-0.145

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.951

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	11	THR	0	0.018	0.010	2.299	-9.858	-4.268	2.205	-3.603	-4.192	-0.013
4	A	12	GLY	0	0.026	0.014	1.841	-42.917	-43.720	11.822	-5.849	-5.169	-0.074
5	A	13	ILE	0	-0.010	-0.003	4.078	7.074	7.260	0.000	-0.067	-0.118	0.000
6	A	14	LEU	0	-0.012	-0.012	6.950	-2.683	-2.683	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.040	0.023	8.618	1.578	1.578	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.723	-0.853	10.278	-18.327	-18.327	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.053	0.034	13.067	1.053	1.053	0.000	0.000	0.000	0.000
10	A	18	ALA	0	-0.005	-0.002	9.862	0.797	0.797	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.019	-0.011	11.986	0.921	0.921	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.809	0.861	14.771	17.809	17.809	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.007	0.008	13.732	0.905	0.905	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.064	-0.030	14.138	0.446	0.446	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.021	0.014	16.807	0.645	0.645	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.000	-0.002	18.956	0.619	0.619	0.000	0.000	0.000	0.000
17	A	25	GLY	0	-0.039	-0.021	19.493	0.319	0.319	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.824	-0.898	20.417	-11.982	-11.982	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.853	0.941	15.844	17.180	17.180	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.046	-0.012	18.281	-0.403	-0.403	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.815	0.892	20.764	12.073	12.073	0.000	0.000	0.000	0.000
22	A	30	SER	0	0.010	-0.036	24.456	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.866	-0.904	26.955	-9.330	-9.330	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.043	-0.022	29.292	0.434	0.434	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.840	-0.918	26.342	-11.702	-11.702	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.027	0.002	21.381	0.105	0.105	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.802	-0.879	25.677	-10.725	-10.725	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.041	-0.028	24.860	-0.485	-0.485	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.819	-0.880	23.550	-12.088	-12.088	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.007	-0.013	22.916	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.047	-0.021	16.876	-0.518	-0.518	0.000	0.000	0.000	0.000
32	A	40	GLN	0	-0.024	0.002	17.033	0.660	0.660	0.000	0.000	0.000	0.000
33	A	41	PRO	0	-0.010	-0.019	14.042	-0.862	-0.862	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.050	0.014	10.814	-1.666	-1.666	0.000	0.000	0.000	0.000
35	A	43	SER	0	-0.042	-0.001	12.547	-0.201	-0.201	0.000	0.000	0.000	0.000
36	A	44	LEU	0	-0.012	0.006	15.680	0.343	0.343	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.747	-0.840	18.962	-13.630	-13.630	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.067	-0.021	21.910	0.057	0.057	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.760	0.848	24.809	11.619	11.619	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.023	-0.002	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.087	0.049	31.502	0.109	0.109	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.001	-0.020	33.602	0.034	0.034	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.829	0.915	36.518	8.059	8.059	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.036	0.025	36.254	-0.307	-0.307	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.042	-0.043	36.926	0.200	0.200	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.931	0.958	38.457	7.253	7.253	0.000	0.000	0.000	0.000
47	A	55	VAL	0	-0.023	-0.017	36.939	0.162	0.162	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.921	0.942	40.329	7.288	7.288	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.025	-0.012	38.137	0.113	0.113	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.002	-0.015	32.024	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	59	PHE	0	-0.038	-0.034	33.040	0.214	0.214	0.000	0.000	0.000	0.000
52	A	60	MET	0	0.042	0.056	26.766	-0.276	-0.276	0.000	0.000	0.000	0.000
53	A	61	PRO	0	-0.012	-0.001	28.593	0.415	0.415	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.023	0.019	29.244	0.440	0.440	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.048	-0.001	28.432	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.001	0.015	29.385	0.359	0.359	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.064	-0.019	30.640	0.462	0.462	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.840	0.882	30.580	8.802	8.802	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.021	0.003	29.390	0.321	0.321	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.027	0.015	32.257	0.294	0.294	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.766	-0.838	35.196	-8.554	-8.554	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.789	0.883	33.601	9.638	9.638	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.008	0.015	35.785	0.150	0.150	0.000	0.000	0.000	0.000
64	A	72	ASN	0	-0.036	-0.030	37.656	0.397	0.397	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.887	0.963	39.199	8.124	8.124	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.079	-0.040	37.083	0.167	0.167	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.048	-0.023	39.667	0.170	0.170	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.095	0.016	40.422	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	77	HIS	0	-0.071	-0.004	43.205	0.203	0.203	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.785	-0.851	41.504	-7.815	-7.815	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.040	-0.022	41.167	0.222	0.222	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.796	-0.885	40.875	-7.822	-7.822	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.034	-0.011	35.828	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.036	-0.048	39.056	-0.193	-0.193	0.000	0.000	0.000	0.000
75	A	83	GLN	0	-0.042	-0.008	40.699	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	84	GLY	0	0.011	0.000	40.093	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.035	-0.010	40.308	0.245	0.245	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.001	-0.006	40.430	-0.203	-0.203	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.067	-0.020	36.131	0.016	0.016	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.829	-0.943	40.237	-7.325	-7.325	0.000	0.000	0.000	0.000
81	A	89	THR	0	0.054	0.035	40.282	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.036	-0.007	39.860	0.199	0.199	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.087	-0.032	40.120	0.020	0.020	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.023	0.030	35.286	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	93	TYR	0	-0.015	-0.012	36.069	0.369	0.369	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.006	0.006	32.660	-0.312	-0.312	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.019	0.001	32.174	0.332	0.332	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.005	-0.002	31.172	-0.387	-0.387	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.012	0.001	25.527	0.170	0.170	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.030	-0.009	28.765	0.202	0.202	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.726	-0.832	23.556	-12.030	-12.030	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.051	-0.027	24.735	0.195	0.195	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.010	-0.013	19.213	-0.499	-0.499	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.020	0.000	20.903	0.700	0.700	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.023	0.006	15.731	-0.350	-0.350	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.020	0.006	13.891	0.691	0.691	0.000	0.000	0.000	0.000
97	A	105	ALA	0	0.028	0.002	15.477	-0.487	-0.487	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.906	-0.950	10.820	-24.642	-24.642	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.025	-0.009	10.716	-2.014	-2.014	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.024	-0.001	11.792	2.342	2.342	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.020	0.006	12.932	-1.305	-1.305	0.000	0.000	0.000	0.000
102	A	110	SER	0	0.001	0.032	14.597	0.155	0.155	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.009	-0.002	16.187	-0.294	-0.294	0.000	0.000	0.000	0.000
104	A	112	ASN	0	0.058	0.024	17.773	0.500	0.500	0.000	0.000	0.000	0.000
105	A	113	PRO	0	0.017	0.031	21.155	0.267	0.267	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.865	0.917	22.418	12.948	12.948	0.000	0.000	0.000	0.000
107	A	115	SER	0	0.075	0.027	23.618	0.609	0.609	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.026	-0.022	25.299	0.387	0.387	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.039	-0.041	27.651	0.533	0.533	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.066	0.023	27.931	0.296	0.296	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.788	0.855	25.974	11.909	11.909	0.000	0.000	0.000	0.000
112	A	120	LEU	0	-0.004	-0.012	31.301	0.325	0.325	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.742	-0.817	32.787	-9.168	-9.168	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.012	-0.002	31.636	0.290	0.290	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.021	0.003	30.549	-0.452	-0.452	0.000	0.000	0.000	0.000
116	A	124	THR	0	0.015	-0.009	26.756	0.248	0.248	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.871	0.951	25.941	11.397	11.397	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.023	0.017	22.416	0.417	0.417	0.000	0.000	0.000	0.000
119	A	127	MET	0	-0.054	-0.011	24.687	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.033	0.000	22.216	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.764	-0.886	25.677	-10.246	-10.246	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.080	-0.050	25.733	-0.256	-0.256	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.008	0.034	24.585	-0.206	-0.206	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.009	-0.041	24.440	0.971	0.971	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.903	-0.946	20.137	-15.220	-15.220	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.021	-0.025	23.915	0.090	0.090	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.814	-0.909	20.939	-13.853	-13.853	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.872	0.946	13.914	19.469	19.469	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.005	0.002	17.489	0.852	0.852	0.000	0.000	0.000	0.000
130	A	138	PRO	0	0.006	-0.018	16.691	-1.238	-1.238	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.029	-0.002	14.473	-0.403	-0.403	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.011	0.008	15.871	1.028	1.028	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.086	-0.049	17.981	1.077	1.077	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.008	-0.002	20.391	-0.256	-0.256	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.014	-0.002	23.452	0.485	0.485	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.000	0.000	25.417	-0.394	-0.394	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.030	0.038	21.965	-0.483	-0.483	0.000	0.000	0.000	0.000
138	A	146	TYR	0	-0.055	-0.049	26.234	0.642	0.642	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.015	0.005	26.337	-0.478	-0.478	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.770	-0.863	28.995	-9.628	-9.628	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.006	-0.014	30.350	-0.316	-0.316	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.028	-0.034	32.929	0.342	0.342	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.033	0.016	34.833	-0.229	-0.229	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.816	0.908	34.761	8.933	8.933	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.024	-0.007	37.486	0.234	0.234	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.014	0.019	36.780	0.133	0.133	0.000	0.000	0.000	0.000
147	A	155	PRO	0	-0.016	0.011	39.149	-0.197	-0.197	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.017	-0.007	35.202	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.018	-0.008	38.899	0.167	0.167	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.006	0.000	34.846	-0.234	-0.234	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.838	0.865	35.736	8.646	8.646	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.822	0.877	33.405	8.966	8.966	0.000	0.000	0.000	0.000
153	A	161	GLY	0	-0.004	-0.002	31.376	0.118	0.118	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.029	-0.020	30.594	-0.220	-0.220	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.730	0.805	24.675	11.750	11.750	0.000	0.000	0.000	0.000
156	A	164	LEU	0	0.005	0.012	28.129	0.004	0.004	0.000	0.000	0.000	0.000
157	A	165	SER	0	-0.023	-0.012	23.431	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.016	0.004	19.682	0.082	0.082	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.020	-0.004	17.027	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.806	0.868	11.644	22.945	22.945	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.037	0.004	12.695	-0.411	-0.411	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.800	0.871	7.999	26.076	26.076	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.014	0.030	6.685	2.775	2.775	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.012	-0.002	5.924	-6.702	-6.702	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.079	-0.072	6.516	4.567	4.567	0.000	0.000	0.000	0.000
166	A	174	ALA	0	-0.041	-0.011	2.643	-2.436	-2.379	1.566	-0.506	-1.118	0.002
167	A	175	LEU	0	0.025	0.003	4.463	-3.167	-3.048	-0.001	-0.013	-0.106	0.000
168	A	176	LEU	0	-0.049	0.001	5.752	-3.550	-3.550	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.006	-0.022	7.687	5.882	5.882	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.845	-0.932	10.348	-21.475	-21.475	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.017	-0.010	11.354	0.331	0.331	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.881	-0.937	5.001	-43.143	-43.108	-0.001	0.000	-0.034	0.000
173	A	181	VAL	0	0.034	0.012	9.403	0.273	0.273	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.010	0.009	11.611	0.923	0.923	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.906	0.942	10.819	24.102	24.102	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.011	0.002	9.008	0.577	0.577	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.004	0.001	11.487	0.513	0.513	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.913	-0.957	15.066	-14.604	-14.604	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.092	-0.044	12.012	0.580	0.580	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.850	-0.927	13.039	-18.459	-18.459	0.000	0.000	0.000	0.000
181	A	189	THR	0	-0.001	0.029	14.964	-0.560	-0.560	0.000	0.000	0.000	0.000
182	A	190	LEU	0	0.000	-0.001	12.706	0.140	0.140	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.038	-0.026	16.946	0.316	0.316	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.042	0.025	20.722	0.121	0.121	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.074	-0.031	23.957	0.629	0.629	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.863	-0.953	23.417	-12.517	-12.517	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.035	-0.023	24.130	0.095	0.095	0.000	0.000	0.000	0.000
188	A	196	PRO	0	0.020	0.061	20.245	0.196	0.196	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.008	-0.039	20.560	-0.596	-0.596	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.007	-0.005	14.933	-0.213	-0.213	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.009	-0.016	16.473	-0.558	-0.558	0.000	0.000	0.000	0.000
192	A	200	GLY	0	-0.007	0.004	17.546	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.063	0.031	13.146	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.011	-0.013	12.843	-1.729	-1.729	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.040	0.004	14.827	0.957	0.957	0.000	0.000	0.000	0.000
196	A	204	ALA	0	0.014	0.003	17.900	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.034	-0.017	20.026	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	206	SER	0	-0.006	-0.034	23.773	0.390	0.390	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.010	0.020	27.585	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.810	-0.914	30.618	-9.393	-9.393	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.007	-0.003	32.740	0.049	0.049	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.909	0.953	36.162	8.714	8.714	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.007	0.013	36.576	0.260	0.260	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.067	-0.038	32.989	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	213	GLY	0	0.019	0.010	37.762	0.115	0.115	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.885	-0.949	40.509	-7.243	-7.243	0.000	0.000	0.000	0.000
207	A	215	ASN	0	-0.078	-0.034	42.922	0.083	0.083	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.040	0.028	41.087	0.045	0.045	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.058	-0.026	37.549	0.014	0.014	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.003	0.001	36.281	-0.204	-0.204	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.003	-0.003	35.132	-0.368	-0.368	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.036	-0.023	35.697	0.375	0.375	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.830	0.912	37.033	7.167	7.167	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.011	-0.020	38.839	0.095	0.095	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.806	0.902	39.665	7.134	7.134	0.000	0.000	0.000	0.000
216	A	224	HIS	0	0.008	-0.003	42.799	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	225	HIS	0	-0.056	-0.027	44.532	0.091	0.091	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.020	-0.004	42.508	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	227	ALA	0	-0.005	0.005	45.313	0.095	0.095	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.003	0.011	41.730	-0.142	-0.142	0.000	0.000	0.000	0.000
221	A	229	VAL	0	0.015	0.011	36.952	0.032	0.032	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.804	-0.892	37.626	-8.458	-8.458	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.010	-0.015	32.930	-0.148	-0.148	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.784	-0.858	32.982	-9.703	-9.703	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.837	0.914	34.336	7.677	7.677	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.876	0.935	30.690	10.355	10.355	0.000	0.000	0.000	0.000
227	A	235	ALA	0	0.017	0.003	35.876	0.119	0.119	0.000	0.000	0.000	0.000
228	A	236	GLN	0	-0.054	-0.013	37.559	0.219	0.219	0.000	0.000	0.000	0.000
229	A	237	HIS	0	0.022	0.020	39.179	0.086	0.086	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.845	-0.914	40.783	-7.287	-7.287	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.005	-0.011	38.309	0.022	0.022	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.043	0.007	41.185	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.911	-0.934	44.437	-6.730	-6.730	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.074	-0.052	40.361	0.038	0.038	0.000	0.000	0.000	0.000
235	A	243	TRP	0	-0.024	0.000	35.532	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.825	-0.905	41.271	-6.949	-6.949	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.033	-0.011	40.511	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.002	0.014	38.215	0.199	0.199	0.000	0.000	0.000	0.000
239	A	247	PHE	0	0.031	0.007	40.541	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.062	0.029	41.625	0.089	0.089	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.854	0.909	43.243	7.255	7.255	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.015	0.006	45.558	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.755	0.836	40.951	7.598	7.598	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.016	0.001	38.416	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.868	-0.931	38.577	-7.681	-7.681	0.000	0.000	0.000	0.000
246	A	254	LEU	0	-0.016	-0.015	37.060	0.103	0.103	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.002	0.010	39.183	-0.173	-0.173	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.003	0.015	35.020	-0.062	-0.062	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.832	-0.919	39.434	-7.402	-7.402	0.000	0.000	0.000	0.000
250	A	258	PRO	0	-0.012	0.005	39.501	-0.127	-0.127	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.866	-0.926	39.296	-7.656	-7.656	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.793	-0.857	40.491	-7.662	-7.662	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.026	-0.018	32.193	-0.258	-0.258	0.000	0.000	0.000	0.000
254	A	262	TYR	0	0.015	-0.021	35.269	0.176	0.176	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.046	-0.004	31.091	-0.415	-0.415	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.019	0.003	31.576	0.330	0.330	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.001	-0.006	28.255	-0.330	-0.330	0.000	0.000	0.000	0.000
258	A	266	SER	0	0.018	0.013	25.196	0.256	0.256	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.837	0.903	27.224	11.365	11.365	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.766	-0.843	23.055	-12.114	-12.114	0.000	0.000	0.000	0.000
261	A	269	ALA	0	-0.002	0.009	24.396	-0.175	-0.175	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.017	0.002	18.223	-0.200	-0.200	0.000	0.000	0.000	0.000
263	A	271	HIS	1	0.806	0.879	15.378	18.524	18.524	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.009	0.017	11.750	-0.799	-0.799	0.000	0.000	0.000	0.000
265	A	273	PRO	0	0.015	0.019	10.507	0.407	0.407	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.019	-0.007	10.405	-1.827	-1.827	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.006	-0.001	5.554	0.203	0.203	0.000	0.000	0.000	0.000
268	A	276	TYR	0	-0.017	-0.014	5.104	-4.778	-4.778	0.000	0.000	0.000	0.000
269	A	277	ALA	0	0.038	0.015	7.609	3.199	3.199	0.000	0.000	0.000	0.000
270	A	278	ALA	0	-0.008	-0.005	10.210	-1.528	-1.528	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.776	-0.893	13.000	-21.642	-21.642	0.000	0.000	0.000	0.000
272	A	280	MET	0	-0.031	0.001	15.645	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	THR	0	-0.007	-0.003	17.500	0.183	0.183	0.000	0.000	0.000	0.000
274	A	282	PRO	0	0.045	0.004	20.355	0.283	0.283	0.000	0.000	0.000	0.000
275	A	283	PHE	0	0.026	0.024	22.386	-0.660	-0.660	0.000	0.000	0.000	0.000
276	A	284	ASP	-1	-0.808	-0.911	22.311	-13.632	-13.632	0.000	0.000	0.000	0.000
277	A	285	PRO	0	-0.063	-0.037	24.788	0.401	0.401	0.000	0.000	0.000	0.000
278	A	286	LEU	0	0.010	0.017	28.026	0.341	0.341	0.000	0.000	0.000	0.000
279	A	287	VAL	0	-0.044	-0.011	27.375	0.171	0.171	0.000	0.000	0.000	0.000
280	A	288	GLY	0	-0.009	-0.001	29.630	0.062	0.062	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.908	-0.949	33.321	-9.208	-9.208	0.000	0.000	0.000	0.000
282	A	290	PHE	0	-0.041	-0.037	29.938	0.168	0.168	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.895	0.965	25.925	11.188	11.188	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.018	0.015	25.468	0.234	0.234	0.000	0.000	0.000	0.000
285	A	293	HIS	0	-0.060	-0.035	27.213	-0.475	-0.475	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.103	-0.078	25.765	-0.219	-0.219	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.008	0.013	22.081	-0.218	-0.218	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.077	0.032	19.723	0.073	0.073	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.073	-0.023	15.713	-0.621	-0.621	0.000	0.000	0.000	0.000
290	A	298	PHE	0	0.004	0.015	15.553	1.207	1.207	0.000	0.000	0.000	0.000
291	A	299	ASP	-1	-0.777	-0.900	13.373	-21.537	-21.537	0.000	0.000	0.000	0.000
292	A	300	PRO	0	-0.018	-0.017	9.982	0.778	0.778	0.000	0.000	0.000	0.000
293	A	301	GLY	0	-0.033	-0.009	12.056	1.039	1.039	0.000	0.000	0.000	0.000
294	A	302	PHE	0	-0.012	0.000	15.160	1.246	1.246	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.083	0.030	17.352	-0.292	-0.292	0.000	0.000	0.000	0.000
296	A	304	HIS	0	-0.022	-0.002	18.147	-0.473	-0.473	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.010	0.013	18.767	0.599	0.599	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.050	-0.049	15.452	-1.396	-1.396	0.000	0.000	0.000	0.000
299	A	307	ALA	0	-0.002	0.004	16.452	0.829	0.829	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.054	0.024	17.617	0.617	0.617	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.053	-0.018	19.309	0.536	0.536	0.000	0.000	0.000	0.000
302	A	310	THR	0	-0.063	-0.048	22.058	0.491	0.491	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.030	0.032	20.671	-0.062	-0.062	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.053	-0.038	21.590	0.859	0.859	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.833	0.910	22.868	10.129	10.129	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.022	0.021	22.538	-0.083	-0.083	0.000	0.000	0.000	0.000
307	A	315	VAL	0	-0.026	-0.012	24.322	0.409	0.409	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.041	-0.025	24.206	-0.543	-0.543	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.760	-0.849	27.769	-11.150	-11.150	0.000	0.000	0.000	0.000
310	A	318	VAL	0	-0.041	-0.027	29.543	-0.324	-0.324	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.800	0.892	32.131	9.094	9.094	0.000	0.000	0.000	0.000
312	A	320	SER	0	0.018	-0.011	33.734	-0.301	-0.301	0.000	0.000	0.000	0.000
313	A	321	HIS	0	-0.002	-0.013	32.898	-0.407	-0.407	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.905	-0.954	36.876	-8.396	-8.396	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.053	-0.027	39.915	0.294	0.294	0.000	0.000	0.000	0.000
316	A	324	PRO	0	-0.006	0.009	39.984	-0.211	-0.211	0.000	0.000	0.000	0.000
317	A	325	PHE	0	0.011	-0.004	35.327	0.014	0.014	0.000	0.000	0.000	0.000
318	A	326	ILE	0	-0.004	0.000	39.285	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.013	0.025	32.568	-0.180	-0.180	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.791	-0.886	35.457	-7.850	-7.850	0.000	0.000	0.000	0.000
321	A	329	HIS	0	-0.011	-0.013	33.736	-0.262	-0.262	0.000	0.000	0.000	0.000
322	A	330	GLY	0	-0.032	-0.013	31.026	0.145	0.145	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.042	-0.013	30.064	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	332	ILE	0	-0.010	-0.013	24.927	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.004	0.001	26.567	0.275	0.275	0.000	0.000	0.000	0.000
326	A	334	GLY	0	-0.011	-0.014	23.711	0.028	0.028	0.000	0.000	0.000	0.000
327	A	335	ARG	1	0.797	0.897	17.624	16.321	16.321	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.002	0.012	15.783	-0.143	-0.143	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.008	0.014	12.209	-0.563	-0.563	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.008	-0.030	9.775	0.317	0.317	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.735	-0.847	6.446	-37.046	-37.046	0.000	0.000	0.000	0.000
332	A	340	HIS	0	-0.042	-0.016	2.562	-8.700	-5.684	6.769	-2.673	-7.111	-0.024
333	A	341	MET	0	-0.024	0.023	4.572	1.540	1.802	-0.001	-0.054	-0.208	0.000
334	A	342	LEU	0	-0.052	-0.032	2.371	-17.628	-14.869	2.117	-1.784	-3.092	-0.021
335	A	343	GLU	-1	-0.926	-0.967	2.950	-34.967	-32.595	0.259	-1.171	-1.460	-0.015
336	A	344	LYS	1	0.860	0.922	5.761	21.020	21.020	0.000	0.000	0.000	0.000
337	A	345	PRO	0	0.009	0.022	8.904	0.565	0.565	0.000	0.000	0.000	0.000
338	A	346	GLU	-1	-0.902	-0.935	11.868	-17.104	-17.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)