FMO DATABASE

FMODB ID: VRLJ1

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5130708.508847
FMO2-HF: Nuclear repulsion	5001825.887393
FMO2-HF: Total energy	-128882.621454
FMO2-MP2: Total energy	-129263.319476

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.
-227.444	-213.829	19.4	-13.999	-19.02	-0.125

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 : 0.900 / q_NPA : 0.952

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	0.028	0.020	2.572	-7.555	-1.709	0.613	-3.159	-3.301	-0.007
4	A	12	GLY	0	0.011	0.004	1.909	-42.517	-43.395	11.366	-5.573	-4.916	-0.073
5	A	13	ILE	0	-0.004	-0.002	4.011	7.256	7.464	0.000	-0.076	-0.132	0.000
6	A	14	LEU	0	-0.013	-0.010	7.087	-1.609	-1.609	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.034	0.023	9.113	1.223	1.223	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.722	-0.867	10.736	-18.679	-18.679	0.000	0.000	0.000	0.000
9	A	17	GLY	0	0.048	0.039	13.223	1.094	1.094	0.000	0.000	0.000	0.000
10	A	18	ALA	0	0.000	-0.005	10.124	0.859	0.859	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.019	-0.012	12.276	0.832	0.832	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.834	0.883	15.211	17.883	17.883	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.022	-0.006	14.286	0.905	0.905	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.082	-0.052	14.359	0.751	0.751	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.000	0.005	17.259	0.624	0.624	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.004	0.014	19.459	0.634	0.634	0.000	0.000	0.000	0.000
17	A	25	GLY	0	-0.076	-0.041	19.675	0.432	0.432	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.797	-0.884	20.714	-11.633	-11.633	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.897	0.959	16.002	17.272	17.272	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.035	-0.006	18.997	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.834	0.908	20.908	11.986	11.986	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.019	-0.050	24.664	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.840	-0.893	27.173	-9.387	-9.387	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.052	-0.023	29.749	0.421	0.421	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.852	-0.932	26.699	-11.694	-11.694	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.056	-0.010	21.874	0.132	0.132	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.783	-0.876	26.130	-10.769	-10.769	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.033	-0.023	25.197	-0.451	-0.451	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.835	-0.891	23.692	-12.098	-12.098	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.006	0.002	23.016	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.060	-0.021	17.075	-0.481	-0.481	0.000	0.000	0.000	0.000
32	A	40	GLN	0	-0.050	-0.021	16.986	0.418	0.418	0.000	0.000	0.000	0.000
33	A	41	PRO	0	-0.020	-0.018	13.931	-0.878	-0.878	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.047	0.011	11.145	-1.645	-1.645	0.000	0.000	0.000	0.000
35	A	43	SER	0	-0.058	-0.017	12.580	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.014	0.019	15.685	0.361	0.361	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.733	-0.821	18.972	-13.470	-13.470	0.000	0.000	0.000	0.000
38	A	46	LEU	0	-0.063	-0.018	22.120	0.119	0.119	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.791	0.862	24.803	11.589	11.589	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.027	-0.004	28.421	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.074	0.041	31.472	0.114	0.114	0.000	0.000	0.000	0.000
42	A	50	SER	0	0.025	-0.016	33.635	0.014	0.014	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.830	0.922	36.585	8.054	8.054	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.058	0.035	36.340	-0.287	-0.287	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.068	-0.049	36.876	0.205	0.205	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.956	0.974	38.524	7.196	7.196	0.000	0.000	0.000	0.000
47	A	55	VAL	0	0.000	-0.008	37.055	0.211	0.211	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.896	0.933	40.440	7.148	7.148	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.010	-0.006	38.608	0.062	0.062	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.018	-0.009	32.394	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	59	PHE	0	-0.046	-0.033	33.352	0.202	0.202	0.000	0.000	0.000	0.000
52	A	60	MET	0	0.048	0.050	27.177	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	61	PRO	0	-0.008	0.002	28.938	0.388	0.388	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.032	0.026	29.628	0.418	0.418	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.037	-0.003	28.692	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.019	0.016	29.362	0.331	0.331	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.077	-0.018	30.811	0.500	0.500	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.859	0.894	30.723	8.711	8.711	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.010	-0.011	29.535	0.321	0.321	0.000	0.000	0.000	0.000
60	A	68	ILE	0	0.020	0.007	32.442	0.274	0.274	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.774	-0.853	35.493	-8.491	-8.491	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.788	0.892	33.941	9.519	9.519	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.003	0.002	35.422	0.187	0.187	0.000	0.000	0.000	0.000
64	A	72	ASN	0	-0.021	-0.019	37.798	0.334	0.334	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.913	0.980	39.339	8.064	8.064	0.000	0.000	0.000	0.000
66	A	74	PHE	0	-0.092	-0.053	37.339	0.187	0.187	0.000	0.000	0.000	0.000
67	A	75	SER	0	0.005	0.018	39.383	0.151	0.151	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.099	0.026	40.134	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	77	HIS	0	-0.125	-0.038	43.242	0.224	0.224	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.798	-0.855	41.425	-7.833	-7.833	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.027	-0.020	41.117	0.209	0.209	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.801	-0.885	40.985	-7.768	-7.768	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.033	-0.014	36.161	0.052	0.052	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.061	-0.064	39.191	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	83	GLN	0	-0.011	-0.008	40.597	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.024	-0.001	40.326	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.030	-0.008	40.448	0.210	0.210	0.000	0.000	0.000	0.000
78	A	86	VAL	0	0.014	0.001	40.555	-0.192	-0.192	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.070	-0.023	36.284	0.027	0.027	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.840	-0.946	40.396	-7.319	-7.319	0.000	0.000	0.000	0.000
81	A	89	THR	0	0.029	0.012	40.189	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.041	-0.015	39.906	0.201	0.201	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.109	-0.031	40.597	0.137	0.137	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.037	0.028	35.470	-0.235	-0.235	0.000	0.000	0.000	0.000
85	A	93	TYR	0	-0.004	-0.007	36.167	0.343	0.343	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.007	0.011	32.573	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	95	VAL	0	0.012	-0.012	32.284	0.304	0.304	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.020	-0.007	31.261	-0.374	-0.374	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.001	0.006	25.764	0.143	0.143	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.024	-0.003	28.969	0.210	0.210	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.748	-0.853	23.839	-11.984	-11.984	0.000	0.000	0.000	0.000
92	A	100	SER	0	-0.053	-0.028	25.052	0.139	0.139	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.008	-0.012	19.321	-0.523	-0.523	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.034	0.006	21.071	0.700	0.700	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.031	-0.004	15.913	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.008	-0.006	14.169	0.683	0.683	0.000	0.000	0.000	0.000
97	A	105	ALA	0	0.022	0.008	15.751	-0.477	-0.477	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.901	-0.950	10.944	-24.822	-24.822	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.021	-0.003	10.973	-1.982	-1.982	0.000	0.000	0.000	0.000
100	A	108	SER	0	-0.033	0.004	11.680	2.224	2.224	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.032	-0.001	13.317	-1.037	-1.037	0.000	0.000	0.000	0.000
102	A	110	SER	0	0.021	0.035	15.015	0.018	0.018	0.000	0.000	0.000	0.000
103	A	111	ALA	0	-0.018	-0.003	16.578	-0.396	-0.396	0.000	0.000	0.000	0.000
104	A	112	ASN	0	0.042	0.025	17.947	0.792	0.792	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.030	-0.002	21.216	0.148	0.148	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.864	0.913	23.009	12.692	12.692	0.000	0.000	0.000	0.000
107	A	115	SER	0	0.059	0.020	23.918	0.555	0.555	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.007	-0.023	25.462	0.360	0.360	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.030	-0.033	27.562	0.472	0.472	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.076	0.036	27.918	0.327	0.327	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.801	0.876	26.205	11.810	11.810	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.001	-0.014	31.495	0.328	0.328	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.760	-0.829	32.663	-9.093	-9.093	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.027	-0.014	31.617	0.255	0.255	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.024	0.001	30.612	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	124	THR	0	0.013	-0.011	26.733	0.205	0.205	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.883	0.957	26.127	11.350	11.350	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.023	0.019	22.639	0.414	0.414	0.000	0.000	0.000	0.000
119	A	127	MET	0	-0.058	-0.022	24.846	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.053	0.020	22.074	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.810	-0.928	25.535	-10.248	-10.248	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.086	-0.052	25.889	-0.192	-0.192	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.002	0.030	24.957	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.004	-0.043	24.771	0.921	0.921	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.916	-0.952	20.712	-14.751	-14.751	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.039	-0.028	23.935	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.802	-0.903	20.967	-13.699	-13.699	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.898	0.949	13.893	19.360	19.360	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.020	-0.009	17.642	0.813	0.813	0.000	0.000	0.000	0.000
130	A	138	PRO	0	-0.001	-0.013	16.793	-1.277	-1.277	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.011	-0.029	14.353	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.013	0.010	15.853	0.934	0.934	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.063	-0.028	18.067	1.071	1.071	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.017	0.004	20.614	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.014	-0.004	23.639	0.393	0.393	0.000	0.000	0.000	0.000
136	A	144	PRO	0	-0.015	-0.007	25.537	-0.376	-0.376	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.034	0.037	22.106	-0.399	-0.399	0.000	0.000	0.000	0.000
138	A	146	TYR	0	-0.024	-0.024	26.372	0.572	0.572	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.024	0.020	26.563	-0.430	-0.430	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.801	-0.878	29.251	-9.503	-9.503	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.005	-0.014	30.606	-0.286	-0.286	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.037	-0.040	33.106	0.357	0.357	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.012	0.009	34.869	-0.257	-0.257	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.864	0.940	34.624	8.940	8.940	0.000	0.000	0.000	0.000
145	A	153	THR	0	0.026	-0.018	37.475	0.258	0.258	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.016	0.017	36.870	0.161	0.161	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.007	0.020	38.981	-0.211	-0.211	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.008	-0.014	35.156	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.017	0.008	39.062	0.160	0.160	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.008	-0.004	34.833	-0.251	-0.251	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.820	0.850	35.701	8.647	8.647	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.828	0.885	33.922	8.939	8.939	0.000	0.000	0.000	0.000
153	A	161	GLY	0	-0.002	-0.001	31.549	0.121	0.121	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.049	-0.033	30.646	-0.217	-0.217	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.752	0.826	24.760	11.731	11.731	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.013	-0.004	27.790	0.079	0.079	0.000	0.000	0.000	0.000
157	A	165	SER	0	-0.004	-0.001	23.835	-0.302	-0.302	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.043	0.013	19.584	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.020	0.001	17.140	-0.209	-0.209	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.871	0.941	11.534	22.879	22.879	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.045	0.007	12.673	0.122	0.122	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.823	0.880	8.078	25.968	25.968	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.020	0.035	6.991	2.856	2.856	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.018	0.002	5.871	-6.496	-6.496	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.061	-0.061	6.849	2.677	2.677	0.000	0.000	0.000	0.000
166	A	174	ALA	0	-0.015	0.015	2.601	0.537	0.183	2.218	-0.631	-1.233	0.001
167	A	175	LEU	0	0.026	0.004	4.383	-2.395	-2.281	-0.001	-0.017	-0.096	0.000
168	A	176	LEU	0	-0.055	-0.003	6.053	-3.585	-3.585	0.000	0.000	0.000	0.000
169	A	177	ASN	0	0.009	-0.001	7.938	5.057	5.057	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.856	-0.947	10.827	-20.700	-20.700	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.040	-0.010	11.086	0.214	0.214	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.872	-0.967	5.261	-40.980	-40.980	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.038	0.027	9.595	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.029	0.019	11.799	0.813	0.813	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.897	0.938	10.596	24.329	24.329	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.047	-0.021	8.984	0.768	0.768	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.024	0.008	11.629	0.222	0.222	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.949	-0.961	15.195	-14.546	-14.546	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.086	-0.035	11.623	0.498	0.498	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.856	-0.918	13.166	-18.234	-18.234	0.000	0.000	0.000	0.000
181	A	189	THR	0	0.044	0.034	15.195	-0.355	-0.355	0.000	0.000	0.000	0.000
182	A	190	LEU	0	-0.009	-0.008	12.793	0.025	0.025	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.042	-0.025	17.023	0.259	0.259	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.036	0.031	20.822	0.153	0.153	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.060	-0.024	24.099	0.378	0.378	0.000	0.000	0.000	0.000
186	A	194	GLU	-1	-0.880	-0.966	23.965	-12.460	-12.460	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.048	-0.034	24.144	0.077	0.077	0.000	0.000	0.000	0.000
188	A	196	PRO	0	-0.001	0.043	20.335	0.181	0.181	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.019	-0.022	20.492	-0.658	-0.658	0.000	0.000	0.000	0.000
190	A	198	VAL	0	0.015	0.017	15.168	-0.365	-0.365	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.004	-0.002	17.207	-0.419	-0.419	0.000	0.000	0.000	0.000
192	A	200	GLY	0	-0.007	0.008	17.373	-0.461	-0.461	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.077	0.032	13.402	-0.358	-0.358	0.000	0.000	0.000	0.000
194	A	202	GLY	0	-0.023	-0.030	13.245	-1.416	-1.416	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.019	-0.002	15.416	0.923	0.923	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.023	-0.013	18.195	0.093	0.093	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.015	-0.003	20.386	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	206	SER	0	-0.028	-0.035	24.002	0.447	0.447	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.033	0.024	27.755	-0.125	-0.125	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.788	-0.919	30.791	-9.426	-9.426	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.002	-0.002	33.080	0.090	0.090	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.922	0.970	36.194	8.768	8.768	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.021	0.002	36.943	0.287	0.287	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.057	-0.019	32.888	-0.236	-0.236	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.015	-0.010	37.731	0.151	0.151	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.896	-0.952	40.237	-7.092	-7.092	0.000	0.000	0.000	0.000
207	A	215	ASN	0	-0.062	-0.031	43.608	0.083	0.083	0.000	0.000	0.000	0.000
208	A	216	GLY	0	0.050	0.036	41.319	0.073	0.073	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.060	-0.025	37.846	0.017	0.017	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.001	-0.012	36.985	-0.212	-0.212	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.002	-0.006	35.724	-0.369	-0.369	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.044	-0.022	35.757	0.379	0.379	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.853	0.923	37.441	7.165	7.165	0.000	0.000	0.000	0.000
214	A	222	GLY	0	-0.006	0.000	39.137	0.117	0.117	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.873	0.940	40.123	7.143	7.143	0.000	0.000	0.000	0.000
216	A	224	HIS	0	-0.006	-0.009	43.023	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	225	HIS	0	-0.048	-0.026	44.959	0.082	0.082	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.036	-0.014	42.987	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	ALA	0	0.010	0.009	45.679	0.067	0.067	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.001	0.009	41.821	-0.141	-0.141	0.000	0.000	0.000	0.000
221	A	229	VAL	0	0.008	0.006	37.208	0.033	0.033	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.788	-0.886	37.857	-8.424	-8.424	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.033	-0.027	33.112	-0.145	-0.145	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.765	-0.843	33.279	-9.629	-9.629	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.836	0.923	34.698	7.702	7.702	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.917	0.946	31.025	10.268	10.268	0.000	0.000	0.000	0.000
227	A	235	ALA	0	0.005	-0.004	36.162	0.127	0.127	0.000	0.000	0.000	0.000
228	A	236	GLN	0	-0.034	-0.005	37.884	0.202	0.202	0.000	0.000	0.000	0.000
229	A	237	HIS	0	0.000	0.022	39.348	0.087	0.087	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.828	-0.900	40.912	-7.237	-7.237	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.003	-0.030	38.548	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.027	0.002	41.239	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	241	ASP	-1	-0.910	-0.935	44.335	-6.706	-6.706	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.086	-0.050	40.617	0.047	0.047	0.000	0.000	0.000	0.000
235	A	243	TRP	0	-0.016	0.003	35.848	-0.158	-0.158	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.864	-0.933	41.331	-6.938	-6.938	0.000	0.000	0.000	0.000
237	A	245	PRO	0	-0.033	-0.015	40.845	-0.171	-0.171	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.002	0.019	38.828	0.202	0.202	0.000	0.000	0.000	0.000
239	A	247	PHE	0	0.000	-0.010	40.910	-0.136	-0.136	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.062	0.036	41.572	0.041	0.041	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.870	0.917	43.131	7.253	7.253	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.023	-0.002	45.377	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.771	0.844	40.844	7.580	7.580	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.023	0.000	38.870	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.878	-0.944	39.034	-7.625	-7.625	0.000	0.000	0.000	0.000
246	A	254	LEU	0	-0.017	-0.007	37.372	0.144	0.144	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.005	-0.003	39.528	-0.152	-0.152	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.025	0.006	35.029	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.830	-0.926	39.472	-7.325	-7.325	0.000	0.000	0.000	0.000
250	A	258	PRO	0	0.012	0.003	39.938	-0.150	-0.150	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.922	-0.955	39.508	-7.634	-7.634	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.799	-0.870	40.238	-7.593	-7.593	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.056	-0.028	32.238	-0.263	-0.263	0.000	0.000	0.000	0.000
254	A	262	TYR	0	0.001	-0.039	35.291	0.155	0.155	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.041	-0.004	31.496	-0.405	-0.405	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.027	0.008	31.870	0.314	0.314	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.006	0.007	28.713	-0.383	-0.383	0.000	0.000	0.000	0.000
258	A	266	SER	0	0.018	0.010	25.761	0.182	0.182	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.823	0.903	27.964	11.050	11.050	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.761	-0.845	23.356	-11.992	-11.992	0.000	0.000	0.000	0.000
261	A	269	ALA	0	-0.018	-0.004	24.333	0.003	0.003	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.012	-0.011	18.306	-0.213	-0.213	0.000	0.000	0.000	0.000
263	A	271	HIS	1	0.817	0.897	15.254	18.650	18.650	0.000	0.000	0.000	0.000
264	A	272	VAL	0	0.001	0.022	12.092	-0.758	-0.758	0.000	0.000	0.000	0.000
265	A	273	PRO	0	0.008	0.008	10.454	0.625	0.625	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.030	-0.001	10.290	-2.036	-2.036	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.016	0.000	5.233	0.246	0.246	0.000	0.000	0.000	0.000
268	A	276	TYR	0	-0.022	-0.021	5.395	-4.776	-4.776	0.000	0.000	0.000	0.000
269	A	277	ALA	0	0.034	0.017	8.058	3.003	3.003	0.000	0.000	0.000	0.000
270	A	278	ALA	0	0.000	-0.001	10.527	-1.276	-1.276	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.851	-0.939	13.570	-20.275	-20.275	0.000	0.000	0.000	0.000
272	A	280	MET	0	-0.001	0.022	16.314	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	281	THR	0	0.001	0.002	17.317	0.137	0.137	0.000	0.000	0.000	0.000
274	A	282	PRO	0	0.036	0.002	20.361	0.308	0.308	0.000	0.000	0.000	0.000
275	A	283	PHE	0	0.027	0.018	22.722	-0.551	-0.551	0.000	0.000	0.000	0.000
276	A	284	ASP	-1	-0.821	-0.918	22.512	-13.417	-13.417	0.000	0.000	0.000	0.000
277	A	285	PRO	0	-0.060	-0.033	25.055	0.399	0.399	0.000	0.000	0.000	0.000
278	A	286	LEU	0	0.014	0.017	28.236	0.277	0.277	0.000	0.000	0.000	0.000
279	A	287	VAL	0	-0.014	0.004	27.859	0.165	0.165	0.000	0.000	0.000	0.000
280	A	288	GLY	0	-0.015	-0.011	29.730	0.135	0.135	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.920	-0.947	32.907	-9.093	-9.093	0.000	0.000	0.000	0.000
282	A	290	PHE	0	-0.032	-0.028	29.804	0.183	0.183	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.892	0.965	25.956	11.161	11.161	0.000	0.000	0.000	0.000
284	A	292	VAL	0	0.024	0.011	25.499	0.240	0.240	0.000	0.000	0.000	0.000
285	A	293	HIS	0	-0.080	-0.045	26.949	-0.449	-0.449	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.091	-0.076	26.032	-0.263	-0.263	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.014	0.010	22.177	-0.197	-0.197	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.074	0.033	20.512	-0.112	-0.112	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.072	-0.032	15.790	-0.710	-0.710	0.000	0.000	0.000	0.000
290	A	298	PHE	0	-0.015	-0.009	15.852	1.016	1.016	0.000	0.000	0.000	0.000
291	A	299	ASP	-1	-0.783	-0.913	14.050	-20.847	-20.847	0.000	0.000	0.000	0.000
292	A	300	PRO	0	-0.016	-0.010	10.307	0.527	0.527	0.000	0.000	0.000	0.000
293	A	301	GLY	0	-0.048	-0.020	12.444	0.952	0.952	0.000	0.000	0.000	0.000
294	A	302	PHE	0	-0.004	0.011	15.239	1.313	1.313	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.071	0.020	17.692	-0.361	-0.361	0.000	0.000	0.000	0.000
296	A	304	HIS	0	0.009	0.030	18.071	-0.266	-0.266	0.000	0.000	0.000	0.000
297	A	305	ALA	0	-0.032	-0.025	18.440	0.610	0.610	0.000	0.000	0.000	0.000
298	A	306	GLN	0	-0.047	-0.050	15.360	-1.577	-1.577	0.000	0.000	0.000	0.000
299	A	307	ALA	0	-0.011	0.003	16.501	0.793	0.793	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.066	0.028	17.669	0.606	0.606	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.075	-0.052	19.433	0.426	0.426	0.000	0.000	0.000	0.000
302	A	310	THR	0	-0.045	-0.007	21.158	0.630	0.630	0.000	0.000	0.000	0.000
303	A	311	GLY	0	0.036	0.034	20.921	-0.106	-0.106	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.048	-0.045	21.825	0.854	0.854	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.832	0.920	23.006	10.160	10.160	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.017	0.022	22.923	-0.125	-0.125	0.000	0.000	0.000	0.000
307	A	315	VAL	0	-0.034	-0.022	24.657	0.457	0.457	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.042	-0.030	24.820	-0.490	-0.490	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.754	-0.854	28.066	-11.126	-11.126	0.000	0.000	0.000	0.000
310	A	318	VAL	0	-0.034	-0.017	29.699	-0.308	-0.308	0.000	0.000	0.000	0.000
311	A	319	ARG	1	0.855	0.940	32.280	9.114	9.114	0.000	0.000	0.000	0.000
312	A	320	SER	0	0.050	0.009	33.783	-0.277	-0.277	0.000	0.000	0.000	0.000
313	A	321	HIS	0	0.012	-0.001	32.734	-0.243	-0.243	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.925	-0.954	36.709	-8.157	-8.157	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.075	-0.040	39.828	0.298	0.298	0.000	0.000	0.000	0.000
316	A	324	PRO	0	-0.007	0.007	39.950	-0.213	-0.213	0.000	0.000	0.000	0.000
317	A	325	PHE	0	0.007	-0.009	35.723	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	326	ILE	0	0.004	0.008	39.507	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.024	0.029	32.830	-0.159	-0.159	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.779	-0.866	35.747	-7.834	-7.834	0.000	0.000	0.000	0.000
321	A	329	HIS	0	-0.001	-0.015	34.244	-0.290	-0.290	0.000	0.000	0.000	0.000
322	A	330	GLY	0	-0.046	-0.021	31.459	0.129	0.129	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.053	-0.020	30.312	-0.094	-0.094	0.000	0.000	0.000	0.000
324	A	332	ILE	0	-0.001	-0.011	25.234	-0.221	-0.221	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.022	0.008	26.779	0.253	0.253	0.000	0.000	0.000	0.000
326	A	334	GLY	0	-0.028	-0.018	23.752	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	335	ARG	1	0.803	0.902	18.181	15.782	15.782	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.000	0.011	16.159	-0.136	-0.136	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.002	0.002	12.172	-0.464	-0.464	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.027	-0.030	9.946	0.040	0.040	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.767	-0.871	6.807	-35.434	-35.434	0.000	0.000	0.000	0.000
332	A	340	HIS	0	-0.023	-0.009	2.865	-6.764	-3.433	3.498	-1.788	-5.041	-0.013
333	A	341	MET	0	-0.007	0.017	4.645	1.378	1.626	-0.001	-0.047	-0.201	0.000
334	A	342	LEU	0	-0.072	-0.034	2.442	-16.900	-13.915	1.446	-1.598	-2.833	-0.021
335	A	343	GLU	-1	-0.931	-0.967	2.893	-34.935	-32.820	0.261	-1.110	-1.267	-0.012
336	A	344	LYS	1	0.873	0.926	5.624	21.100	21.100	0.000	0.000	0.000	0.000
337	A	345	PRO	0	0.026	0.027	8.610	0.494	0.494	0.000	0.000	0.000	0.000
338	A	346	GLU	-1	-0.910	-0.946	11.474	-17.658	-17.658	0.000	0.000	0.000	0.000

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