FMO DATABASE

FMODB ID: ZYLJN

Calculation Name: 2HY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GCH2

Base Structure: X-ray

Registration Date: 2023-03-13

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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6256816.812888
FMO2-HF: Nuclear repulsion	6109860.413125
FMO2-HF: Total energy	-146956.399763
FMO2-MP2: Total energy	-147386.432705

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:13:ARG)

Summations of interaction energy for fragment #1(A:13: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.
-71.371	-67.887	14.566	-8.211	-9.84	-0.07

Interaction energy analysis for fragmet #1(A:13:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.933 / q_NPA : 0.973

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	15	PRO	0	0.030	0.019	2.854	-8.720	-6.051	0.630	-1.760	-1.539	-0.005
4	A	16	CYS	0	-0.127	-0.051	3.450	-6.581	-5.908	0.021	-0.255	-0.440	-0.002
5	A	17	TYR	0	0.062	0.013	5.228	5.747	5.863	-0.001	-0.005	-0.110	0.000
6	A	18	LEU	0	0.016	0.009	7.529	-2.304	-2.304	0.000	0.000	0.000	0.000
7	A	19	VAL	0	0.002	0.012	9.932	1.995	1.995	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.002	0.009	13.401	0.115	0.115	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.013	-0.034	16.289	1.011	1.011	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.034	-0.006	19.440	0.121	0.121	0.000	0.000	0.000	0.000
11	A	23	HIS	0	0.008	0.005	20.045	0.839	0.839	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.748	-0.841	17.465	-18.004	-18.004	0.000	0.000	0.000	0.000
13	A	25	PHE	0	0.010	0.016	13.834	0.912	0.912	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.878	0.897	15.990	17.433	17.433	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.104	-0.058	18.605	0.796	0.796	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.004	-0.006	22.032	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.808	0.888	24.490	11.028	11.028	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.863	0.939	18.886	15.364	15.364	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.076	0.050	22.666	0.527	0.527	0.000	0.000	0.000	0.000
20	A	32	ASN	0	0.010	-0.019	22.062	-0.751	-0.751	0.000	0.000	0.000	0.000
21	A	33	ILE	0	0.033	0.031	17.498	-0.523	-0.523	0.000	0.000	0.000	0.000
22	A	34	HIS	0	0.005	0.025	17.560	-1.120	-1.120	0.000	0.000	0.000	0.000
23	A	35	PHE	0	0.023	0.014	17.336	-0.866	-0.866	0.000	0.000	0.000	0.000
24	A	36	ILE	0	0.018	0.018	16.235	-0.500	-0.500	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.003	-0.024	12.542	-1.425	-1.425	0.000	0.000	0.000	0.000
26	A	38	ASP	-1	-0.856	-0.935	12.918	-19.635	-19.635	0.000	0.000	0.000	0.000
27	A	39	GLN	0	0.020	0.012	13.340	-1.466	-1.466	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.029	0.003	10.986	-0.581	-0.581	0.000	0.000	0.000	0.000
29	A	41	ALA	0	0.034	0.018	8.830	-2.642	-2.642	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.030	-0.003	8.471	-1.828	-1.828	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.762	0.849	9.430	19.858	19.858	0.000	0.000	0.000	0.000
32	A	44	GLY	0	-0.010	-0.017	5.241	-0.775	-0.775	0.000	0.000	0.000	0.000
33	A	45	THR	0	0.007	0.028	1.688	-18.578	-20.707	13.870	-5.236	-6.505	-0.056
34	A	46	THR	0	0.028	0.014	4.163	4.268	4.545	-0.001	-0.139	-0.137	0.000
35	A	47	ARG	1	0.753	0.855	3.432	53.839	54.393	0.022	-0.164	-0.412	-0.001
36	A	48	PHE	0	0.019	-0.004	8.382	2.109	2.109	0.000	0.000	0.000	0.000
37	A	49	PHE	0	0.006	-0.010	12.176	0.512	0.512	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.008	-0.025	14.222	1.251	1.251	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.009	-0.001	17.896	0.286	0.286	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.901	0.936	20.544	11.963	11.963	0.000	0.000	0.000	0.000
41	A	53	TYR	0	-0.008	-0.024	22.461	0.416	0.416	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.017	0.003	24.406	0.046	0.046	0.000	0.000	0.000	0.000
43	A	55	ARG	1	1.004	0.992	26.575	10.879	10.879	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.007	0.007	29.472	0.217	0.217	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.003	-0.002	27.450	0.249	0.249	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.921	0.940	29.000	10.537	10.537	0.000	0.000	0.000	0.000
47	A	59	MET	0	-0.049	-0.017	31.654	0.169	0.169	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.801	0.901	31.980	9.759	9.759	0.000	0.000	0.000	0.000
49	A	61	GLY	0	0.037	0.036	32.860	0.057	0.057	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.805	-0.883	26.222	-12.035	-12.035	0.000	0.000	0.000	0.000
51	A	63	MET	0	0.052	0.014	26.744	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.770	0.838	21.414	13.128	13.128	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.023	0.000	24.433	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	66	PRO	0	-0.016	-0.011	25.557	0.010	0.010	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.026	0.028	20.013	-0.279	-0.279	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.777	-0.846	22.212	-12.306	-12.306	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.942	-0.970	23.957	-11.755	-11.755	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.041	-0.017	18.877	-0.561	-0.561	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.001	0.011	18.988	-0.918	-0.918	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.053	-0.039	18.179	0.254	0.254	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.043	-0.025	15.835	-0.516	-0.516	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.016	0.000	9.631	0.135	0.135	0.000	0.000	0.000	0.000
63	A	75	VAL	0	-0.020	-0.010	13.041	0.725	0.725	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.006	-0.006	9.136	0.059	0.059	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.007	-0.004	11.782	1.620	1.620	0.000	0.000	0.000	0.000
66	A	78	ASN	0	-0.020	-0.017	12.972	-0.805	-0.805	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.028	0.026	9.940	0.040	0.040	0.000	0.000	0.000	0.000
68	A	80	VAL	0	-0.023	-0.003	8.449	-3.407	-3.407	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.818	-0.878	5.858	-39.554	-39.554	0.000	0.000	0.000	0.000
70	A	82	CYS	0	-0.057	-0.019	9.042	0.699	0.699	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.017	-0.016	12.458	0.359	0.359	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.008	0.012	14.353	0.392	0.392	0.000	0.000	0.000	0.000
73	A	85	TRP	0	-0.026	-0.001	17.999	0.275	0.275	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.832	0.926	19.413	13.417	13.417	0.000	0.000	0.000	0.000
75	A	87	THR	0	0.011	0.003	23.063	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.040	-0.002	25.331	0.054	0.054	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.021	0.004	28.943	0.220	0.220	0.000	0.000	0.000	0.000
78	A	90	HIS	0	0.024	0.034	27.047	-0.180	-0.180	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.027	0.029	26.865	0.416	0.416	0.000	0.000	0.000	0.000
80	A	92	PHE	0	0.008	-0.027	29.190	-0.234	-0.234	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.002	-0.014	31.795	0.362	0.362	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.032	-0.046	34.889	0.153	0.153	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.906	0.948	37.970	8.304	8.304	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.928	0.970	40.305	7.578	7.578	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.042	0.023	41.731	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.075	0.020	43.001	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.004	0.008	39.993	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.913	0.965	37.812	8.054	8.054	0.000	0.000	0.000	0.000
89	A	101	PRO	0	0.046	0.013	37.679	-0.261	-0.261	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.022	0.015	36.701	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.772	-0.860	34.450	-8.914	-8.914	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.775	-0.864	33.033	-9.484	-9.484	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.018	0.001	32.660	-0.264	-0.264	0.000	0.000	0.000	0.000
94	A	106	MET	0	-0.013	-0.010	31.430	-0.234	-0.234	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.026	-0.025	27.542	-0.392	-0.392	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.922	0.955	27.437	8.980	8.980	0.000	0.000	0.000	0.000
97	A	109	TRP	0	0.029	0.012	27.403	-0.386	-0.386	0.000	0.000	0.000	0.000
98	A	110	TYR	0	0.015	0.004	22.761	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.052	0.021	23.035	-0.523	-0.523	0.000	0.000	0.000	0.000
100	A	112	ALA	0	-0.033	-0.007	22.703	-0.483	-0.483	0.000	0.000	0.000	0.000
101	A	113	HIS	1	0.765	0.881	22.781	11.821	11.821	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.048	0.042	17.478	0.009	0.009	0.000	0.000	0.000	0.000
103	A	115	PRO	0	0.008	0.012	16.087	0.135	0.135	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.919	0.916	12.182	21.744	21.744	0.000	0.000	0.000	0.000
105	A	117	GLN	0	0.017	0.019	8.686	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.027	0.021	10.708	-2.063	-2.063	0.000	0.000	0.000	0.000
107	A	119	LEU	0	0.011	0.003	12.016	-0.903	-0.903	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.821	-0.883	8.379	-25.531	-25.531	0.000	0.000	0.000	0.000
109	A	121	TRP	0	0.045	0.006	6.693	-0.949	-0.949	0.000	0.000	0.000	0.000
110	A	122	MET	0	-0.019	0.012	8.301	-1.160	-1.160	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.878	0.930	8.505	27.835	27.835	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.886	-0.931	3.155	-62.802	-61.525	0.026	-0.650	-0.653	-0.006
113	A	125	SER	0	-0.020	-0.012	5.740	-6.449	-6.449	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.818	-0.894	4.956	-34.354	-34.307	-0.001	-0.002	-0.044	0.000
115	A	127	VAL	0	-0.044	-0.019	8.079	3.407	3.407	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.015	-0.009	10.678	-1.910	-1.910	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.002	0.004	13.105	1.671	1.671	0.000	0.000	0.000	0.000
118	A	130	PHE	0	0.001	-0.015	15.603	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.717	-0.805	18.619	-13.730	-13.730	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.000	0.011	21.047	0.129	0.129	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.033	0.005	24.752	0.209	0.209	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.060	-0.040	22.108	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	135	ALA	0	0.034	0.017	19.382	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.048	0.029	20.865	-0.443	-0.443	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.043	-0.018	23.324	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.040	-0.030	18.434	0.067	0.067	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.041	0.040	18.837	-0.829	-0.829	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.761	-0.850	20.003	-13.105	-13.105	0.000	0.000	0.000	0.000
129	A	141	LEU	0	-0.059	-0.030	17.583	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.039	0.011	15.775	-0.425	-0.425	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.871	0.941	16.488	16.047	16.047	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.874	0.928	18.749	13.774	13.774	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.076	-0.037	13.215	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	146	ASN	0	-0.017	-0.024	10.169	0.523	0.523	0.000	0.000	0.000	0.000
135	A	147	PRO	0	0.017	0.019	14.638	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.022	-0.015	12.490	0.696	0.696	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.018	0.016	11.562	-0.413	-0.413	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.832	0.899	12.174	19.723	19.723	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.039	-0.028	14.022	-0.907	-0.907	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.005	-0.010	15.501	0.991	0.991	0.000	0.000	0.000	0.000
141	A	153	TYR	0	0.039	0.015	18.056	-0.362	-0.362	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.801	0.889	19.946	13.812	13.812	0.000	0.000	0.000	0.000
143	A	155	ALA	0	0.009	-0.004	21.946	0.074	0.074	0.000	0.000	0.000	0.000
144	A	156	SER	0	-0.007	-0.052	23.600	0.155	0.155	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.854	-0.896	26.163	-10.136	-10.136	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.047	0.023	28.701	-0.268	-0.268	0.000	0.000	0.000	0.000
147	A	159	LEU	0	-0.007	-0.029	27.670	0.077	0.077	0.000	0.000	0.000	0.000
148	A	160	SER	0	0.012	-0.023	31.362	0.034	0.034	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.013	0.000	33.325	0.242	0.242	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.052	-0.018	27.887	0.087	0.087	0.000	0.000	0.000	0.000
151	A	163	ASN	0	-0.004	0.018	32.008	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	164	VAL	0	0.020	0.025	29.160	0.046	0.046	0.000	0.000	0.000	0.000
153	A	165	ALA	0	-0.006	-0.010	31.837	0.314	0.314	0.000	0.000	0.000	0.000
154	A	166	SER	0	0.006	-0.027	32.482	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	167	TYR	0	-0.025	-0.012	27.504	0.137	0.137	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.019	-0.014	26.375	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.840	-0.895	29.520	-9.057	-9.057	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.865	0.903	31.875	8.927	8.927	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.823	-0.878	26.236	-11.610	-11.610	0.000	0.000	0.000	0.000
160	A	172	PHE	0	-0.032	-0.025	25.910	-0.367	-0.367	0.000	0.000	0.000	0.000
161	A	173	ASP	-1	-0.856	-0.939	28.473	-9.726	-9.726	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.705	0.816	26.159	11.453	11.453	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.016	-0.011	24.679	-0.117	-0.117	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.045	0.045	25.268	-0.454	-0.454	0.000	0.000	0.000	0.000
165	A	177	PRO	0	0.013	-0.002	25.905	-0.315	-0.315	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.105	-0.063	23.603	-0.203	-0.203	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.020	0.006	20.490	-0.703	-0.703	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.780	-0.865	17.474	-15.797	-15.797	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.052	-0.020	18.518	0.513	0.513	0.000	0.000	0.000	0.000
170	A	182	ILE	0	0.006	0.023	20.767	-0.311	-0.311	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.025	0.004	21.692	0.330	0.330	0.000	0.000	0.000	0.000
172	A	184	LEU	0	0.004	-0.004	23.699	-0.181	-0.181	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.013	0.013	26.260	0.145	0.145	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.010	-0.052	28.392	0.272	0.272	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.045	0.006	31.664	-0.109	-0.109	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.003	0.005	33.332	0.072	0.072	0.000	0.000	0.000	0.000
177	A	189	MET	0	-0.055	-0.011	29.282	0.021	0.021	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.002	-0.003	32.361	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	191	ALA	0	-0.034	-0.006	33.279	0.080	0.080	0.000	0.000	0.000	0.000
180	A	192	GLU	-1	-0.910	-0.915	33.942	-8.802	-8.802	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.014	-0.020	29.132	-0.379	-0.379	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.012	0.022	32.034	0.169	0.169	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.015	-0.043	27.751	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.917	0.952	29.997	8.787	8.787	0.000	0.000	0.000	0.000
185	A	197	ASP	-1	-0.853	-0.924	28.142	-10.018	-10.018	0.000	0.000	0.000	0.000
186	A	198	ASN	0	-0.068	-0.034	23.663	0.251	0.251	0.000	0.000	0.000	0.000
187	A	199	VAL	0	-0.013	0.001	24.583	-0.489	-0.489	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.007	-0.011	23.201	0.271	0.271	0.000	0.000	0.000	0.000
189	A	201	HIS	0	-0.070	-0.029	26.538	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.003	-0.015	22.427	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.042	0.039	25.671	-0.179	-0.179	0.000	0.000	0.000	0.000
192	A	204	HIS	0	-0.025	-0.020	25.482	-0.947	-0.947	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.056	0.035	24.592	0.266	0.266	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.028	-0.010	25.569	0.106	0.106	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.877	-0.968	22.921	-13.910	-13.910	0.000	0.000	0.000	0.000
196	A	208	HIS	0	-0.007	-0.005	21.238	0.747	0.747	0.000	0.000	0.000	0.000
197	A	209	ASN	0	0.031	0.017	23.886	0.501	0.501	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.009	0.013	26.685	0.307	0.307	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.733	-0.859	29.189	-8.748	-8.748	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.050	-0.023	29.205	0.411	0.411	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.036	-0.017	26.288	0.093	0.093	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.010	0.005	30.696	0.112	0.112	0.000	0.000	0.000	0.000
203	A	215	ASP	-1	-0.935	-0.959	34.210	-7.838	-7.838	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.010	0.011	34.833	-0.233	-0.233	0.000	0.000	0.000	0.000
205	A	217	SER	0	-0.017	-0.015	38.072	-0.180	-0.180	0.000	0.000	0.000	0.000
206	A	218	PRO	0	-0.047	-0.016	38.800	0.054	0.054	0.000	0.000	0.000	0.000
207	A	219	TYR	0	-0.108	-0.069	40.936	0.092	0.092	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.055	0.035	44.533	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.870	-0.943	47.906	-6.253	-6.253	0.000	0.000	0.000	0.000
210	A	222	GLY	0	0.001	0.011	50.667	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.037	-0.020	49.510	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	224	HIS	0	0.036	0.024	45.280	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.010	0.017	44.547	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.012	0.001	38.787	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.025	0.012	39.697	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	228	VAL	0	0.028	0.020	33.472	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	229	GLY	0	0.009	0.016	33.809	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	230	SER	0	-0.007	-0.011	33.518	0.153	0.153	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.047	-0.013	33.221	0.050	0.050	0.000	0.000	0.000	0.000
220	A	232	LEU	0	-0.005	-0.017	35.127	0.138	0.138	0.000	0.000	0.000	0.000
221	A	233	PHE	0	0.012	0.016	38.498	0.194	0.194	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.800	-0.907	40.242	-6.814	-6.814	0.000	0.000	0.000	0.000
223	A	235	PRO	0	-0.001	-0.016	44.037	0.030	0.030	0.000	0.000	0.000	0.000
224	A	236	GLU	-1	-0.890	-0.955	46.162	-6.119	-6.119	0.000	0.000	0.000	0.000
225	A	237	PHE	0	0.015	0.005	46.405	0.123	0.123	0.000	0.000	0.000	0.000
226	A	238	PHE	0	0.040	0.008	43.197	0.069	0.069	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.036	0.016	48.774	0.112	0.112	0.000	0.000	0.000	0.000
228	A	240	VAL	0	-0.026	-0.003	51.944	0.139	0.139	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.002	-0.001	49.856	0.098	0.098	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.053	-0.042	50.874	0.097	0.097	0.000	0.000	0.000	0.000
231	A	243	LYS	1	0.978	0.985	52.555	5.541	5.541	0.000	0.000	0.000	0.000
232	A	244	ALA	0	-0.023	-0.007	55.152	0.118	0.118	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.026	-0.006	53.091	0.062	0.062	0.000	0.000	0.000	0.000
234	A	246	PRO	0	0.033	0.012	53.922	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	247	GLN	0	0.004	0.001	54.862	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.044	-0.020	49.342	-0.059	-0.059	0.000	0.000	0.000	0.000
237	A	249	THR	0	0.002	0.011	47.465	0.065	0.065	0.000	0.000	0.000	0.000
238	A	250	PHE	0	-0.027	-0.025	46.270	-0.154	-0.154	0.000	0.000	0.000	0.000
239	A	251	HIS	0	0.027	0.017	41.843	-0.121	-0.121	0.000	0.000	0.000	0.000
240	A	252	VAL	0	-0.010	-0.002	41.260	-0.170	-0.170	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.038	0.009	35.318	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	254	GLY	0	0.007	-0.009	34.599	-0.152	-0.152	0.000	0.000	0.000	0.000
243	A	255	SER	0	0.023	0.007	35.286	-0.245	-0.245	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.039	-0.018	36.441	0.013	0.013	0.000	0.000	0.000	0.000
245	A	257	MET	0	-0.055	-0.013	37.180	0.094	0.094	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.051	0.025	40.916	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	259	ARG	1	0.815	0.892	43.496	6.415	6.415	0.000	0.000	0.000	0.000
248	A	260	HIS	0	0.068	0.041	46.930	0.102	0.102	0.000	0.000	0.000	0.000
249	A	261	PRO	0	-0.012	-0.017	48.737	0.037	0.037	0.000	0.000	0.000	0.000
250	A	262	GLY	0	0.016	0.013	51.965	0.131	0.131	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.053	-0.031	44.563	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.093	0.052	51.344	0.071	0.071	0.000	0.000	0.000	0.000
253	A	265	ASP	-1	-0.886	-0.951	51.701	-6.079	-6.079	0.000	0.000	0.000	0.000
254	A	266	ASN	0	-0.041	-0.006	51.542	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.027	-0.013	46.500	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	268	ILE	0	-0.002	0.014	44.242	0.040	0.040	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.008	-0.010	42.230	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	270	TYR	0	-0.030	-0.032	38.839	0.001	0.001	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.026	0.009	37.245	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.868	-0.931	30.981	-10.479	-10.479	0.000	0.000	0.000	0.000
261	A	273	MET	0	0.013	0.030	32.402	0.049	0.049	0.000	0.000	0.000	0.000
262	A	274	LYN	0	-0.025	-0.009	22.910	-0.185	-0.185	0.000	0.000	0.000	0.000
263	A	275	HIS	0	0.065	0.020	25.742	0.445	0.445	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.049	0.025	27.091	0.301	0.301	0.000	0.000	0.000	0.000
265	A	277	GLN	0	0.055	0.030	28.906	0.016	0.016	0.000	0.000	0.000	0.000
266	A	278	THR	0	-0.031	-0.037	31.242	0.311	0.311	0.000	0.000	0.000	0.000
267	A	279	ILE	0	-0.018	0.001	29.676	0.264	0.264	0.000	0.000	0.000	0.000
268	A	280	GLY	0	0.042	0.041	33.212	0.216	0.216	0.000	0.000	0.000	0.000
269	A	281	TYR	0	0.006	-0.016	36.184	0.141	0.141	0.000	0.000	0.000	0.000
270	A	282	ILE	0	-0.023	0.003	33.828	0.218	0.218	0.000	0.000	0.000	0.000
271	A	283	LYS	1	0.833	0.920	35.350	8.880	8.880	0.000	0.000	0.000	0.000
272	A	284	HIS	0	0.011	0.008	37.834	0.326	0.326	0.000	0.000	0.000	0.000
273	A	285	ALA	0	-0.012	0.021	41.049	0.198	0.198	0.000	0.000	0.000	0.000
274	A	286	ARG	1	0.801	0.868	43.015	6.257	6.257	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.019	-0.004	44.079	0.007	0.007	0.000	0.000	0.000	0.000
276	A	288	GLY	0	0.038	0.013	40.894	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.003	0.003	41.070	0.145	0.145	0.000	0.000	0.000	0.000
278	A	290	ALA	0	-0.018	-0.021	39.007	-0.279	-0.279	0.000	0.000	0.000	0.000
279	A	291	PRO	0	0.007	0.029	39.768	0.063	0.063	0.000	0.000	0.000	0.000
280	A	292	TYR	0	0.008	-0.015	36.450	-0.221	-0.221	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.031	0.010	41.534	0.138	0.138	0.000	0.000	0.000	0.000
282	A	294	SER	0	-0.014	-0.025	42.286	0.183	0.183	0.000	0.000	0.000	0.000
283	A	295	GLU	-1	-0.731	-0.859	42.746	-7.007	-7.007	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.075	-0.025	42.908	0.035	0.035	0.000	0.000	0.000	0.000
285	A	297	VAL	0	-0.015	-0.011	38.272	-0.210	-0.210	0.000	0.000	0.000	0.000
286	A	298	PRO	0	0.004	0.017	35.196	0.178	0.178	0.000	0.000	0.000	0.000
287	A	299	VAL	0	0.085	0.022	37.874	-0.099	-0.099	0.000	0.000	0.000	0.000
288	A	300	TYR	0	-0.012	-0.040	32.040	0.044	0.044	0.000	0.000	0.000	0.000
289	A	301	LEU	0	-0.004	0.006	33.849	-0.254	-0.254	0.000	0.000	0.000	0.000
290	A	302	ALA	0	0.022	0.017	35.513	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.828	-0.849	33.057	-9.090	-9.090	0.000	0.000	0.000	0.000
292	A	304	SER	0	0.039	0.003	30.059	-0.134	-0.134	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.008	0.010	30.670	-0.276	-0.276	0.000	0.000	0.000	0.000
294	A	306	MET	0	0.024	0.000	25.925	0.027	0.027	0.000	0.000	0.000	0.000
295	A	307	LYS	1	0.831	0.919	30.885	8.874	8.874	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.027	0.022	33.883	0.151	0.151	0.000	0.000	0.000	0.000
297	A	309	LEU	0	0.022	0.021	28.798	0.131	0.131	0.000	0.000	0.000	0.000
298	A	310	GLN	0	-0.042	-0.029	29.255	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	311	TYR	0	-0.029	-0.040	33.021	0.055	0.055	0.000	0.000	0.000	0.000
300	A	312	ASP	-1	-0.743	-0.856	35.060	-8.611	-8.611	0.000	0.000	0.000	0.000
301	A	313	PHE	0	0.008	-0.003	30.454	0.112	0.112	0.000	0.000	0.000	0.000
302	A	314	PHE	0	-0.030	-0.023	32.986	0.054	0.054	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.009	-0.010	36.936	0.224	0.224	0.000	0.000	0.000	0.000
304	A	316	LEU	0	-0.088	-0.022	39.171	0.224	0.224	0.000	0.000	0.000	0.000
305	A	317	PRO	0	0.014	0.016	41.022	-0.107	-0.107	0.000	0.000	0.000	0.000
306	A	318	ALA	0	-0.007	0.000	41.112	-0.063	-0.063	0.000	0.000	0.000	0.000
307	A	319	VAL	0	0.012	0.013	43.183	0.124	0.124	0.000	0.000	0.000	0.000
308	A	320	CYS	0	-0.051	-0.031	41.869	-0.198	-0.198	0.000	0.000	0.000	0.000
309	A	321	PRO	0	0.053	0.034	42.275	0.146	0.146	0.000	0.000	0.000	0.000
310	A	322	ASN	0	0.040	0.011	44.030	-0.114	-0.114	0.000	0.000	0.000	0.000
311	A	323	ALA	0	-0.037	-0.013	42.580	-0.086	-0.086	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.072	-0.038	38.795	-0.216	-0.216	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.020	0.013	40.384	-0.156	-0.156	0.000	0.000	0.000	0.000
314	A	326	GLY	0	0.035	0.004	40.868	-0.175	-0.175	0.000	0.000	0.000	0.000
315	A	327	PRO	0	-0.032	-0.008	38.892	0.198	0.198	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.068	-0.068	35.607	-0.167	-0.167	0.000	0.000	0.000	0.000
317	A	329	LYS	1	0.936	0.969	41.671	7.103	7.103	0.000	0.000	0.000	0.000
318	A	330	SER	0	-0.018	-0.013	42.729	-0.117	-0.117	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.774	0.889	36.756	8.338	8.338	0.000	0.000	0.000	0.000
320	A	332	PHE	0	-0.008	-0.008	44.247	0.125	0.125	0.000	0.000	0.000	0.000
321	A	333	GLY	0	0.037	0.019	46.730	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	334	TYR	0	-0.033	-0.017	45.122	0.089	0.089	0.000	0.000	0.000	0.000
323	A	335	THR	0	0.002	-0.019	48.121	-0.094	-0.094	0.000	0.000	0.000	0.000
324	A	336	PRO	0	-0.037	-0.028	45.846	0.116	0.116	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.038	0.040	48.821	0.052	0.052	0.000	0.000	0.000	0.000
326	A	338	ASN	0	-0.069	-0.035	52.080	0.111	0.111	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.062	0.020	53.466	-0.075	-0.075	0.000	0.000	0.000	0.000
328	A	340	ASP	-1	-0.843	-0.919	55.042	-5.550	-5.550	0.000	0.000	0.000	0.000
329	A	341	SER	0	-0.004	-0.002	52.481	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	342	VAL	0	-0.004	0.002	49.813	-0.089	-0.089	0.000	0.000	0.000	0.000
331	A	343	ILE	0	0.013	0.005	51.845	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.004	0.016	54.528	0.002	0.002	0.000	0.000	0.000	0.000
333	A	345	ALA	0	0.018	0.010	49.133	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	346	ILE	0	-0.019	-0.011	49.189	-0.103	-0.103	0.000	0.000	0.000	0.000
335	A	347	THR	0	-0.031	-0.031	50.906	0.015	0.015	0.000	0.000	0.000	0.000
336	A	348	GLN	0	-0.050	-0.025	51.166	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	349	ALA	0	-0.009	-0.015	46.916	-0.037	-0.037	0.000	0.000	0.000	0.000
338	A	350	LEU	0	-0.058	-0.015	48.295	-0.094	-0.094	0.000	0.000	0.000	0.000
339	A	351	GLU	-1	-0.821	-0.893	50.497	-6.002	-6.002	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.031	0.006	48.054	0.036	0.036	0.000	0.000	0.000	0.000
341	A	353	PRO	0	-0.026	-0.011	47.733	-0.077	-0.077	0.000	0.000	0.000	0.000
342	A	354	ARG	1	0.848	0.908	40.009	7.562	7.562	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.028	-0.015	42.337	0.033	0.033	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.840	0.913	34.155	8.739	8.739	0.000	0.000	0.000	0.000
345	A	357	TYR	0	0.011	-0.019	38.298	-0.018	-0.018	0.000	0.000	0.000	0.000
346	A	358	ARG	1	0.835	0.928	32.851	9.474	9.474	0.000	0.000	0.000	0.000
347	A	359	GLN	0	0.021	0.014	30.823	-0.360	-0.360	0.000	0.000	0.000	0.000
348	A	360	CYS	0	-0.047	-0.026	29.779	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	361	LEU	0	0.026	0.032	25.097	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.011	0.004	21.820	-0.583	-0.583	0.000	0.000	0.000	0.000
351	A	363	TRP	0	0.063	0.020	19.934	-0.453	-0.453	0.000	0.000	0.000	0.000
352	A	364	SER	0	0.018	0.050	18.063	-1.099	-1.099	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.769	-0.899	19.058	-13.477	-13.477	0.000	0.000	0.000	0.000
354	A	366	THR	0	-0.047	-0.020	21.587	0.386	0.386	0.000	0.000	0.000	0.000
355	A	367	THR	0	0.003	-0.028	15.539	-0.134	-0.134	0.000	0.000	0.000	0.000
356	A	368	ASP	-1	-0.838	-0.911	16.091	-18.090	-18.090	0.000	0.000	0.000	0.000
357	A	369	ARG	1	0.817	0.903	17.847	12.430	12.430	0.000	0.000	0.000	0.000
358	A	370	VAL	0	-0.032	-0.012	17.873	0.300	0.300	0.000	0.000	0.000	0.000
359	A	371	LEU	0	-0.035	-0.007	12.740	-0.388	-0.388	0.000	0.000	0.000	0.000
360	A	372	ASP	-1	-0.835	-0.920	15.077	-17.419	-17.419	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.036	0.032	18.144	0.494	0.494	0.000	0.000	0.000	0.000
362	A	374	ARG	1	0.822	0.890	20.153	14.044	14.044	0.000	0.000	0.000	0.000
363	A	375	ALA	0	-0.008	0.007	19.651	0.417	0.417	0.000	0.000	0.000	0.000
364	A	376	TYR	0	-0.042	-0.011	19.355	0.410	0.410	0.000	0.000	0.000	0.000
365	A	377	PRO	0	0.057	0.027	24.408	0.112	0.112	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.807	-0.900	26.705	-10.953	-10.953	0.000	0.000	0.000	0.000
367	A	379	THR	0	-0.020	-0.016	24.511	0.093	0.093	0.000	0.000	0.000	0.000
368	A	380	ARG	1	0.863	0.945	25.904	10.744	10.744	0.000	0.000	0.000	0.000
369	A	381	LEU	0	-0.009	0.005	29.207	0.300	0.300	0.000	0.000	0.000	0.000
370	A	382	TYR	0	-0.003	0.001	31.089	0.468	0.468	0.000	0.000	0.000	0.000
371	A	383	PRO	0	0.001	-0.016	32.043	-0.168	-0.168	0.000	0.000	0.000	0.000
372	A	384	HIS	0	0.025	0.018	30.700	-0.332	-0.332	0.000	0.000	0.000	0.000
373	A	385	PRO	0	-0.013	0.010	27.885	0.175	0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ARG)