FMO DATABASE

FMODB ID: YY8J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5131062.48544
FMO2-HF: Nuclear repulsion	5002181.623589
FMO2-HF: Total energy	-128880.861851
FMO2-MP2: Total energy	-129261.530798

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.
-228.758	-213.355	13.447	-11.721	-17.128	-0.118

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 : 0.884 / q_NPA : 0.931

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	0.016	0.014	2.534	-6.871	-2.173	0.609	-2.418	-2.888	-0.013
4	A	12	GLY	0	0.006	-0.004	1.983	-39.540	-37.820	6.905	-4.405	-4.221	-0.061
5	A	13	ILE	0	-0.029	-0.010	4.244	7.301	7.456	-0.001	-0.046	-0.108	0.000
6	A	14	LEU	0	-0.013	-0.011	7.289	-1.577	-1.577	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.039	0.028	9.398	1.100	1.100	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.768	-0.915	10.961	-19.543	-19.543	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.030	0.027	13.241	1.137	1.137	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.004	-0.002	10.119	0.883	0.883	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.016	-0.016	12.283	0.849	0.849	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.913	0.942	15.220	17.673	17.673	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.022	-0.002	14.349	0.916	0.916	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.081	-0.058	14.266	0.727	0.727	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.008	0.011	17.265	0.605	0.605	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.002	0.014	19.467	0.616	0.616	0.000	0.000	0.000	0.000
17	A	25	GLY	0	-0.068	-0.030	19.678	0.432	0.432	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.867	-0.923	20.719	-11.727	-11.727	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.913	0.955	15.573	17.367	17.367	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.032	-0.008	19.143	-0.205	-0.205	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.885	0.943	20.957	11.952	11.952	0.000	0.000	0.000	0.000
22	A	30	SER	0	0.018	-0.002	24.711	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.910	-0.959	27.217	-9.485	-9.485	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.052	-0.023	29.758	0.420	0.420	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.860	-0.934	26.726	-11.639	-11.639	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.079	-0.030	21.821	0.107	0.107	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.796	-0.902	26.139	-10.684	-10.684	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.028	-0.021	25.402	-0.450	-0.450	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.869	-0.937	23.878	-11.985	-11.985	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.040	-0.041	23.301	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.071	-0.028	17.405	-0.453	-0.453	0.000	0.000	0.000	0.000
32	A	40	GLN	0	-0.027	0.002	17.171	0.288	0.288	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.006	-0.002	14.123	-0.875	-0.875	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.051	0.010	11.330	-1.665	-1.665	0.000	0.000	0.000	0.000
35	A	43	SER	0	-0.065	-0.019	12.746	-0.231	-0.231	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.020	0.021	15.855	0.355	0.355	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.740	-0.847	19.159	-13.656	-13.656	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.066	-0.023	22.221	0.134	0.134	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.812	0.889	25.063	11.599	11.599	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.033	-0.007	28.661	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.077	0.047	31.727	0.117	0.117	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.027	-0.016	33.874	0.015	0.015	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.925	0.986	36.819	8.151	8.151	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.064	0.039	36.583	-0.290	-0.290	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.035	-0.016	36.881	0.322	0.322	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.983	0.994	38.665	7.168	7.168	0.000	0.000	0.000	0.000
47	A	55	VAL	0	0.001	-0.007	37.172	0.208	0.208	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.899	0.931	40.563	7.145	7.145	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.006	0.001	38.663	0.061	0.061	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.023	0.003	32.508	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	59	PHE	0	-0.050	-0.035	33.434	0.205	0.205	0.000	0.000	0.000	0.000
52	A	60	MET	0	0.059	0.054	27.279	-0.282	-0.282	0.000	0.000	0.000	0.000
53	A	61	PRO	0	-0.036	-0.025	28.837	0.388	0.388	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.043	0.030	29.687	0.410	0.410	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.038	-0.004	28.809	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.008	0.010	29.403	0.320	0.320	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.048	0.003	30.852	0.500	0.500	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.955	0.975	30.798	8.780	8.780	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.027	0.008	29.712	0.311	0.311	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.000	-0.006	32.547	0.262	0.262	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.866	-0.934	35.608	-8.383	-8.383	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.780	0.903	34.080	9.476	9.476	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.003	0.000	34.997	0.188	0.188	0.000	0.000	0.000	0.000
64	A	72	ASN	0	0.020	0.009	37.907	0.253	0.253	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.895	0.976	38.686	8.130	8.130	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.090	-0.064	37.349	0.184	0.184	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.007	-0.021	39.424	0.149	0.149	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.052	0.038	40.216	-0.204	-0.204	0.000	0.000	0.000	0.000
69	A	77	HIS	0	-0.058	-0.006	43.362	0.216	0.216	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.928	-0.955	41.719	-7.720	-7.720	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.038	-0.020	41.280	0.209	0.209	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.816	-0.901	41.233	-7.739	-7.739	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.026	-0.015	36.332	0.051	0.051	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.073	-0.061	39.418	-0.195	-0.195	0.000	0.000	0.000	0.000
75	A	83	GLN	0	0.013	0.004	40.789	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.030	-0.006	40.491	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.029	-0.006	40.675	0.211	0.211	0.000	0.000	0.000	0.000
78	A	86	VAL	0	0.025	0.006	40.833	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.092	-0.037	36.547	0.030	0.030	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.840	-0.944	40.675	-7.296	-7.296	0.000	0.000	0.000	0.000
81	A	89	THR	0	0.001	-0.002	40.356	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.029	-0.006	40.040	0.188	0.188	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.107	-0.033	40.754	0.129	0.129	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.026	0.028	35.576	-0.248	-0.248	0.000	0.000	0.000	0.000
85	A	93	TYR	0	0.013	0.001	36.315	0.283	0.283	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.011	0.010	32.562	-0.275	-0.275	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.008	-0.012	32.571	0.305	0.305	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.031	-0.013	31.503	-0.371	-0.371	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.009	0.000	26.079	0.139	0.139	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.002	0.010	29.278	0.180	0.180	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.791	-0.881	24.167	-11.969	-11.969	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.050	-0.022	25.224	0.139	0.139	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.011	-0.015	19.518	-0.524	-0.524	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.034	0.008	21.116	0.712	0.712	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.035	-0.012	15.935	-0.332	-0.332	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.018	0.001	14.174	0.719	0.719	0.000	0.000	0.000	0.000
97	A	105	ALA	0	0.022	0.006	15.836	-0.508	-0.508	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.900	-0.952	10.676	-25.229	-25.229	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.012	0.009	11.036	-1.905	-1.905	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.048	-0.004	11.729	2.220	2.220	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.027	-0.002	13.455	-1.057	-1.057	0.000	0.000	0.000	0.000
102	A	110	SER	0	0.003	0.018	15.152	0.051	0.051	0.000	0.000	0.000	0.000
103	A	111	ALA	0	-0.013	-0.004	16.711	-0.385	-0.385	0.000	0.000	0.000	0.000
104	A	112	ASN	0	0.060	0.037	18.477	0.700	0.700	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.019	0.005	21.424	0.159	0.159	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.856	0.916	23.231	12.277	12.277	0.000	0.000	0.000	0.000
107	A	115	SER	0	0.076	0.027	23.836	0.549	0.549	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.069	-0.043	25.545	0.486	0.486	0.000	0.000	0.000	0.000
109	A	117	THR	0	0.005	-0.022	27.741	0.462	0.462	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.070	0.030	28.028	0.330	0.330	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.922	0.958	26.472	11.715	11.715	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.019	-0.007	31.562	0.320	0.320	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.734	-0.766	32.840	-9.148	-9.148	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.028	-0.014	31.975	0.256	0.256	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.031	-0.006	30.749	-0.457	-0.457	0.000	0.000	0.000	0.000
116	A	124	THR	0	-0.017	-0.023	27.493	0.049	0.049	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.932	0.978	26.263	11.310	11.310	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.018	0.010	22.839	0.417	0.417	0.000	0.000	0.000	0.000
119	A	127	MET	0	-0.028	-0.009	24.966	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.020	0.014	22.401	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.831	-0.945	25.646	-10.283	-10.283	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.087	-0.057	25.973	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.013	0.021	25.033	-0.179	-0.179	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.002	-0.039	24.818	0.876	0.876	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.906	-0.948	21.044	-14.712	-14.712	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.041	-0.036	24.013	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.812	-0.894	20.968	-13.791	-13.791	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.890	0.949	14.028	19.230	19.230	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.017	-0.012	17.916	0.819	0.819	0.000	0.000	0.000	0.000
130	A	138	PRO	0	-0.010	-0.016	16.887	-1.272	-1.272	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.013	-0.029	14.390	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.016	0.007	15.916	0.938	0.938	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.061	-0.025	18.146	1.037	1.037	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.008	-0.002	20.711	-0.254	-0.254	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.016	-0.003	23.750	0.388	0.388	0.000	0.000	0.000	0.000
136	A	144	PRO	0	-0.011	-0.004	25.687	-0.362	-0.362	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.038	0.032	22.251	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	146	TYR	0	-0.017	-0.009	26.526	0.578	0.578	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.018	0.011	26.900	-0.448	-0.448	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.829	-0.904	29.414	-9.547	-9.547	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.012	-0.008	30.749	-0.290	-0.290	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.044	-0.056	33.254	0.347	0.347	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.010	0.007	35.008	-0.264	-0.264	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.882	0.958	34.681	8.948	8.948	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.016	-0.073	37.518	0.213	0.213	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.010	0.009	37.032	0.175	0.175	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.013	0.022	39.272	-0.210	-0.210	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.002	-0.012	35.566	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.005	0.026	39.171	0.165	0.165	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.015	-0.005	34.948	-0.260	-0.260	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.826	0.870	35.861	8.673	8.673	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.897	0.944	34.465	8.810	8.810	0.000	0.000	0.000	0.000
153	A	161	GLY	0	0.002	0.001	31.743	0.121	0.121	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.035	-0.015	30.830	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.826	0.917	25.076	11.804	11.804	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.010	-0.009	28.035	0.055	0.055	0.000	0.000	0.000	0.000
157	A	165	SER	0	0.015	0.008	24.148	-0.356	-0.356	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.020	0.014	19.781	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.012	-0.001	17.234	-0.225	-0.225	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.896	0.961	11.616	23.217	23.217	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.040	0.003	12.797	0.157	0.157	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.837	0.902	8.297	25.918	25.918	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.028	0.042	6.728	2.822	2.822	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.016	-0.003	5.959	-6.308	-6.308	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.032	-0.031	6.834	2.237	2.237	0.000	0.000	0.000	0.000
166	A	174	ALA	0	-0.016	0.011	2.616	0.588	0.499	1.779	-0.545	-1.145	0.001
167	A	175	LEU	0	0.020	0.000	4.334	-2.424	-2.313	-0.001	-0.012	-0.098	0.000
168	A	176	LEU	0	-0.037	0.004	5.955	-3.764	-3.764	0.000	0.000	0.000	0.000
169	A	177	ASN	0	0.049	0.022	7.767	4.405	4.405	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.854	-0.953	10.659	-21.209	-21.209	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.066	-0.027	10.957	0.059	0.059	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.920	-0.993	5.144	-45.148	-45.111	-0.001	0.000	-0.036	0.000
173	A	181	VAL	0	0.027	0.027	9.396	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.026	0.014	11.599	0.836	0.836	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.932	0.960	10.200	25.735	25.735	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.044	-0.023	8.940	0.818	0.818	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.032	0.010	11.521	0.234	0.234	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.954	-0.956	15.095	-14.908	-14.908	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.104	-0.043	11.530	0.506	0.506	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.828	-0.914	13.190	-18.702	-18.702	0.000	0.000	0.000	0.000
181	A	189	THR	0	0.051	0.046	15.105	-0.694	-0.694	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.030	-0.016	12.796	0.061	0.061	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.034	-0.020	16.939	0.270	0.270	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.032	0.029	20.737	0.169	0.169	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.072	-0.036	24.016	0.406	0.406	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.910	-0.973	24.283	-12.548	-12.548	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.015	-0.041	23.977	0.028	0.028	0.000	0.000	0.000	0.000
188	A	196	PRO	0	-0.041	0.027	20.307	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.054	0.015	20.293	-0.556	-0.556	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.010	0.015	15.045	-0.367	-0.367	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.009	0.003	17.019	-0.420	-0.420	0.000	0.000	0.000	0.000
192	A	200	GLY	0	-0.016	-0.006	17.205	-0.460	-0.460	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.078	0.038	13.134	-0.448	-0.448	0.000	0.000	0.000	0.000
194	A	202	GLY	0	-0.025	-0.029	13.014	-1.426	-1.426	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.027	-0.005	15.244	0.938	0.938	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.019	-0.014	18.013	0.097	0.097	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.012	-0.002	20.199	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	206	SER	0	-0.047	-0.058	23.833	0.478	0.478	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.032	0.024	27.585	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.848	-0.962	30.628	-9.447	-9.447	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.007	-0.003	32.960	0.096	0.096	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.900	0.957	36.117	8.960	8.960	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.022	0.003	36.873	0.300	0.300	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.048	-0.016	32.508	-0.237	-0.237	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.017	-0.012	37.845	0.155	0.155	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.905	-0.950	40.333	-7.120	-7.120	0.000	0.000	0.000	0.000
207	A	215	ASN	0	-0.042	-0.030	43.734	0.124	0.124	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.043	0.038	41.374	0.072	0.072	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.059	-0.028	37.775	0.016	0.016	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.010	-0.008	36.945	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.006	-0.006	35.716	-0.375	-0.375	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.050	-0.021	35.927	0.388	0.388	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.961	0.990	37.462	7.282	7.282	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.007	0.005	39.178	0.119	0.119	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.893	0.961	40.168	7.214	7.214	0.000	0.000	0.000	0.000
216	A	224	HIS	0	0.024	-0.005	43.015	0.010	0.010	0.000	0.000	0.000	0.000
217	A	225	HIS	0	-0.046	-0.023	45.168	0.069	0.069	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.039	-0.011	43.144	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	227	ALA	0	0.007	0.007	45.774	0.072	0.072	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.004	0.004	41.980	-0.142	-0.142	0.000	0.000	0.000	0.000
221	A	229	VAL	0	0.009	0.004	37.290	0.031	0.031	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.778	-0.904	38.019	-8.462	-8.462	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.039	-0.030	33.174	-0.155	-0.155	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.789	-0.872	33.422	-9.709	-9.709	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.892	0.956	34.855	7.707	7.707	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.910	0.944	31.043	10.297	10.297	0.000	0.000	0.000	0.000
227	A	235	ALA	0	0.003	-0.004	36.329	0.125	0.125	0.000	0.000	0.000	0.000
228	A	236	GLN	0	-0.051	-0.016	38.011	0.052	0.052	0.000	0.000	0.000	0.000
229	A	237	HIS	0	-0.009	0.012	39.209	0.082	0.082	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.842	-0.908	41.018	-7.254	-7.254	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.001	-0.021	38.553	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.005	-0.014	41.319	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.909	-0.946	44.433	-6.764	-6.764	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.082	-0.045	40.664	0.044	0.044	0.000	0.000	0.000	0.000
235	A	243	TRP	0	-0.031	-0.005	35.535	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.900	-0.964	41.387	-6.969	-6.969	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.028	-0.010	40.867	-0.176	-0.176	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.004	0.011	39.006	0.213	0.213	0.000	0.000	0.000	0.000
239	A	247	PHE	0	-0.002	-0.005	40.908	-0.140	-0.140	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.065	0.035	41.496	0.041	0.041	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.861	0.913	43.070	7.287	7.287	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.016	0.004	45.212	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.791	0.873	40.263	7.703	7.703	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.017	0.005	38.659	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.881	-0.947	38.863	-7.699	-7.699	0.000	0.000	0.000	0.000
246	A	254	LEU	0	-0.019	-0.007	37.157	0.148	0.148	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.006	-0.007	39.377	-0.152	-0.152	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.038	-0.003	34.827	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.780	-0.918	39.398	-7.406	-7.406	0.000	0.000	0.000	0.000
250	A	258	PRO	0	0.004	0.003	39.876	-0.157	-0.157	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.949	-0.971	39.561	-7.673	-7.673	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.814	-0.827	40.349	-7.694	-7.694	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.062	-0.028	32.380	-0.264	-0.264	0.000	0.000	0.000	0.000
254	A	262	TYR	0	-0.113	-0.131	35.310	0.218	0.218	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.043	-0.001	31.417	-0.382	-0.382	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.020	0.002	31.880	0.317	0.317	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.005	0.012	28.727	-0.386	-0.386	0.000	0.000	0.000	0.000
258	A	266	SER	0	0.010	0.004	25.682	0.184	0.184	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.874	0.941	28.032	10.984	10.984	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.772	-0.849	23.289	-12.297	-12.297	0.000	0.000	0.000	0.000
261	A	269	ALA	0	-0.022	-0.007	24.330	0.023	0.023	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.018	-0.005	18.074	-0.188	-0.188	0.000	0.000	0.000	0.000
263	A	271	HIS	1	0.806	0.898	15.361	18.923	18.923	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.003	0.028	12.080	-0.810	-0.810	0.000	0.000	0.000	0.000
265	A	273	PRO	0	0.018	0.015	10.646	0.815	0.815	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.013	-0.012	10.303	-2.093	-2.093	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.011	0.003	5.198	0.323	0.323	0.000	0.000	0.000	0.000
268	A	276	TYR	0	-0.022	-0.017	5.521	-5.484	-5.484	0.000	0.000	0.000	0.000
269	A	277	ALA	0	0.031	0.015	8.057	3.110	3.110	0.000	0.000	0.000	0.000
270	A	278	ALA	0	0.004	0.001	10.561	-1.389	-1.389	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.902	-0.956	13.562	-19.460	-19.460	0.000	0.000	0.000	0.000
272	A	280	MET	0	-0.014	0.012	16.455	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	281	THR	0	-0.011	0.006	17.082	0.254	0.254	0.000	0.000	0.000	0.000
274	A	282	PRO	0	0.062	0.008	20.289	0.342	0.342	0.000	0.000	0.000	0.000
275	A	283	PHE	0	0.025	0.020	22.624	-0.573	-0.573	0.000	0.000	0.000	0.000
276	A	284	ASP	-1	-0.833	-0.923	22.858	-13.333	-13.333	0.000	0.000	0.000	0.000
277	A	285	PRO	0	-0.069	-0.039	25.008	0.416	0.416	0.000	0.000	0.000	0.000
278	A	286	LEU	0	0.009	0.017	28.109	0.280	0.280	0.000	0.000	0.000	0.000
279	A	287	VAL	0	-0.009	0.009	27.811	0.172	0.172	0.000	0.000	0.000	0.000
280	A	288	GLY	0	-0.019	-0.014	29.630	0.141	0.141	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.910	-0.941	32.779	-9.162	-9.162	0.000	0.000	0.000	0.000
282	A	290	PHE	0	-0.045	-0.033	29.611	0.187	0.187	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.913	0.977	25.859	11.271	11.271	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.030	0.009	25.573	0.245	0.245	0.000	0.000	0.000	0.000
285	A	293	HIS	0	-0.089	-0.050	26.959	-0.380	-0.380	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.109	-0.097	26.188	-0.258	-0.258	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.004	0.014	22.195	-0.181	-0.181	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.060	0.028	20.786	-0.111	-0.111	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.062	-0.034	15.803	-0.802	-0.802	0.000	0.000	0.000	0.000
290	A	298	PHE	0	-0.006	-0.005	15.752	1.030	1.030	0.000	0.000	0.000	0.000
291	A	299	ASP	-1	-0.832	-0.931	14.185	-20.364	-20.364	0.000	0.000	0.000	0.000
292	A	300	PRO	0	-0.019	-0.017	10.349	0.514	0.514	0.000	0.000	0.000	0.000
293	A	301	GLY	0	-0.042	-0.017	12.521	0.978	0.978	0.000	0.000	0.000	0.000
294	A	302	PHE	0	0.003	0.016	15.299	1.377	1.377	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.080	0.025	17.732	-0.358	-0.358	0.000	0.000	0.000	0.000
296	A	304	HIS	0	-0.003	0.026	18.047	-0.272	-0.272	0.000	0.000	0.000	0.000
297	A	305	ALA	0	-0.026	-0.023	18.622	0.645	0.645	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.049	-0.056	15.470	-1.657	-1.657	0.000	0.000	0.000	0.000
299	A	307	ALA	0	-0.022	-0.004	16.654	0.794	0.794	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.070	0.020	17.734	0.667	0.667	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.085	-0.043	19.425	0.492	0.492	0.000	0.000	0.000	0.000
302	A	310	THR	0	-0.050	-0.026	21.266	0.532	0.532	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.069	0.051	21.100	-0.146	-0.146	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.048	-0.042	21.997	0.874	0.874	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.882	0.961	23.121	10.352	10.352	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.023	0.025	22.940	-0.120	-0.120	0.000	0.000	0.000	0.000
307	A	315	VAL	0	-0.027	-0.021	24.652	0.480	0.480	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.052	-0.037	24.794	-0.484	-0.484	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.812	-0.909	28.200	-11.018	-11.018	0.000	0.000	0.000	0.000
310	A	318	VAL	0	-0.037	-0.015	29.745	-0.312	-0.312	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.891	0.954	32.255	9.241	9.241	0.000	0.000	0.000	0.000
312	A	320	SER	0	0.048	0.013	33.711	-0.283	-0.283	0.000	0.000	0.000	0.000
313	A	321	HIS	0	0.008	-0.002	32.657	-0.232	-0.232	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.943	-0.958	36.631	-8.069	-8.069	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.059	-0.041	39.738	0.304	0.304	0.000	0.000	0.000	0.000
316	A	324	PRO	0	-0.024	0.005	39.862	-0.215	-0.215	0.000	0.000	0.000	0.000
317	A	325	PHE	0	0.012	-0.006	35.288	0.001	0.001	0.000	0.000	0.000	0.000
318	A	326	ILE	0	0.003	0.008	39.414	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.028	0.031	32.587	-0.163	-0.163	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.794	-0.899	35.607	-8.001	-8.001	0.000	0.000	0.000	0.000
321	A	329	HIS	0	0.010	-0.008	34.165	-0.307	-0.307	0.000	0.000	0.000	0.000
322	A	330	GLY	0	-0.081	-0.040	31.276	0.108	0.108	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.022	0.004	30.360	-0.103	-0.103	0.000	0.000	0.000	0.000
324	A	332	ILE	0	0.002	-0.009	25.122	-0.212	-0.212	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.010	-0.005	26.560	0.258	0.258	0.000	0.000	0.000	0.000
326	A	334	GLY	0	-0.027	-0.016	23.608	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	335	ARG	1	0.812	0.898	18.268	15.812	15.812	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.001	0.014	16.149	-0.098	-0.098	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.007	0.004	12.060	-0.477	-0.477	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.020	-0.035	9.796	0.078	0.078	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.785	-0.902	6.925	-35.291	-35.291	0.000	0.000	0.000	0.000
332	A	340	HIS	0	-0.024	-0.009	2.886	-6.743	-3.135	3.144	-1.889	-4.862	-0.017
333	A	341	MET	0	-0.003	0.015	4.693	1.802	1.990	-0.001	-0.031	-0.156	0.000
334	A	342	LEU	0	-0.075	-0.030	2.614	-16.185	-13.238	0.763	-1.322	-2.388	-0.016
335	A	343	GLU	-1	-0.933	-0.969	2.901	-35.387	-33.359	0.251	-1.053	-1.226	-0.012
336	A	344	LYS	1	0.916	0.950	5.632	21.741	21.741	0.000	0.000	0.000	0.000
337	A	345	PRO	0	0.018	0.017	8.783	0.373	0.373	0.000	0.000	0.000	0.000
338	A	346	GLU	-1	-0.944	-0.962	11.672	-17.472	-17.472	0.000	0.000	0.000	0.000

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