FMO DATABASE

FMODB ID: 22RYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6247436.563416
FMO2-HF: Nuclear repulsion	6100481.857591
FMO2-HF: Total energy	-146954.705825
FMO2-MP2: Total energy	-147385.060607

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.
-62.453	-56.136	7.183	-4.523	-8.979	-0.043

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 : 0.942 / q_NPA : 0.996

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	0.042	0.021	2.242	-13.944	-11.794	3.704	-2.306	-3.549	-0.024
4	A	16	CYS	0	-0.099	-0.030	3.247	-3.330	-2.533	0.021	-0.223	-0.596	-0.001
5	A	17	TYR	0	0.064	0.020	4.594	5.827	5.995	-0.001	-0.019	-0.148	0.000
6	A	18	LEU	0	0.019	0.012	8.079	-1.303	-1.303	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.007	0.004	10.737	1.758	1.758	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.008	-0.006	14.058	0.112	0.112	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.036	-0.006	17.165	0.899	0.899	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.032	-0.010	20.333	0.128	0.128	0.000	0.000	0.000	0.000
11	A	23	HIS	0	0.021	0.026	21.170	0.755	0.755	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.742	-0.829	19.574	-16.977	-16.977	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.016	-0.010	14.620	0.739	0.739	0.000	0.000	0.000	0.000
14	A	26	ARG	1	0.888	0.898	18.074	16.703	16.703	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.079	-0.022	20.107	0.720	0.720	0.000	0.000	0.000	0.000
16	A	28	PRO	0	-0.005	-0.005	23.156	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	29	ARG	1	0.883	0.948	25.081	11.385	11.385	0.000	0.000	0.000	0.000
18	A	30	ARG	1	0.945	0.989	19.685	14.157	14.157	0.000	0.000	0.000	0.000
19	A	31	ALA	0	0.067	0.036	22.953	0.585	0.585	0.000	0.000	0.000	0.000
20	A	32	ASN	0	-0.027	-0.046	22.272	-0.942	-0.942	0.000	0.000	0.000	0.000
21	A	33	ILE	0	0.053	0.036	17.758	-0.512	-0.512	0.000	0.000	0.000	0.000
22	A	34	HIS	0	0.006	0.017	17.678	-0.931	-0.931	0.000	0.000	0.000	0.000
23	A	35	PHE	0	0.045	0.014	17.280	-0.680	-0.680	0.000	0.000	0.000	0.000
24	A	36	ILE	0	0.035	0.024	15.378	-0.461	-0.461	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.009	-0.019	12.767	-1.388	-1.388	0.000	0.000	0.000	0.000
26	A	38	ASP	-1	-0.906	-0.956	12.559	-19.088	-19.088	0.000	0.000	0.000	0.000
27	A	39	GLN	0	-0.026	-0.021	12.790	-1.176	-1.176	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.032	-0.004	9.998	-0.890	-0.890	0.000	0.000	0.000	0.000
29	A	41	ALA	0	0.035	0.019	8.283	-2.856	-2.856	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.059	-0.017	7.909	-1.775	-1.775	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.796	0.884	8.511	20.391	20.391	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.011	-0.001	4.320	-1.928	-1.847	-0.001	-0.023	-0.056	0.000
33	A	45	THR	0	-0.023	0.010	2.427	-7.463	-4.957	3.462	-1.848	-4.120	-0.018
34	A	46	THR	0	0.036	0.021	4.156	2.238	2.403	0.001	-0.053	-0.114	0.000
35	A	47	ARG	1	0.796	0.896	4.757	45.180	45.331	-0.001	-0.002	-0.148	0.000
36	A	48	PHE	0	0.007	-0.002	10.077	1.545	1.545	0.000	0.000	0.000	0.000
37	A	49	PHE	0	0.001	-0.004	13.799	0.724	0.724	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.021	-0.038	15.448	1.040	1.040	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.011	-0.009	19.242	0.380	0.380	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.909	0.945	21.796	11.724	11.724	0.000	0.000	0.000	0.000
41	A	53	TYR	0	0.000	-0.014	23.989	0.497	0.497	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.032	-0.015	25.662	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	55	ARG	1	0.985	0.991	28.151	10.673	10.673	0.000	0.000	0.000	0.000
44	A	56	LEU	0	0.010	-0.001	30.988	0.197	0.197	0.000	0.000	0.000	0.000
45	A	57	SER	0	0.022	0.012	29.046	0.226	0.226	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.966	0.986	30.982	10.017	10.017	0.000	0.000	0.000	0.000
47	A	59	MET	0	-0.036	-0.017	33.606	0.133	0.133	0.000	0.000	0.000	0.000
48	A	60	LYS	1	0.874	0.949	33.538	9.423	9.423	0.000	0.000	0.000	0.000
49	A	61	GLY	0	0.040	0.046	34.542	0.112	0.112	0.000	0.000	0.000	0.000
50	A	62	ASP	-1	-0.810	-0.884	27.944	-11.592	-11.592	0.000	0.000	0.000	0.000
51	A	63	MET	0	0.063	0.012	28.496	0.022	0.022	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.781	0.843	22.927	12.663	12.663	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.047	-0.014	26.394	-0.207	-0.207	0.000	0.000	0.000	0.000
54	A	66	PRO	0	0.007	0.002	27.333	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	67	LEU	0	0.003	0.011	21.945	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	68	ASP	-1	-0.840	-0.891	24.009	-11.919	-11.919	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.911	-0.947	25.367	-11.417	-11.417	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.084	-0.051	20.397	-0.579	-0.579	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.026	-0.017	20.234	-0.789	-0.789	0.000	0.000	0.000	0.000
60	A	72	ASN	0	-0.087	-0.054	19.001	-0.120	-0.120	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.009	0.005	16.567	-0.373	-0.373	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.005	-0.007	10.799	0.147	0.147	0.000	0.000	0.000	0.000
63	A	75	VAL	0	-0.019	-0.003	14.185	0.566	0.566	0.000	0.000	0.000	0.000
64	A	76	SER	0	-0.002	0.011	10.741	-0.292	-0.292	0.000	0.000	0.000	0.000
65	A	77	HIS	0	0.022	-0.008	13.056	1.487	1.487	0.000	0.000	0.000	0.000
66	A	78	ASN	0	-0.014	-0.015	13.796	-0.516	-0.516	0.000	0.000	0.000	0.000
67	A	79	GLY	0	0.025	0.016	9.992	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	80	VAL	0	-0.010	0.011	8.713	-2.876	-2.876	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.873	-0.916	7.579	-35.566	-35.566	0.000	0.000	0.000	0.000
70	A	82	CYS	0	-0.048	-0.026	10.973	0.679	0.679	0.000	0.000	0.000	0.000
71	A	83	TYR	0	0.016	0.015	14.117	0.195	0.195	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.020	0.025	15.939	0.232	0.232	0.000	0.000	0.000	0.000
73	A	85	TRP	0	-0.023	-0.002	18.981	0.178	0.178	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.880	0.948	20.485	12.562	12.562	0.000	0.000	0.000	0.000
75	A	87	THR	0	-0.018	-0.015	24.130	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	88	THR	0	0.026	-0.012	26.235	0.086	0.086	0.000	0.000	0.000	0.000
77	A	89	VAL	0	0.023	0.001	29.943	0.245	0.245	0.000	0.000	0.000	0.000
78	A	90	HIS	0	-0.001	-0.001	27.860	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.019	0.024	27.749	0.393	0.393	0.000	0.000	0.000	0.000
80	A	92	PHE	0	-0.025	-0.032	30.261	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	93	ASN	0	0.020	0.011	32.816	0.347	0.347	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.037	-0.050	35.692	0.152	0.152	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.923	0.964	38.892	8.044	8.044	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.946	0.991	40.938	7.411	7.411	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.018	0.001	42.332	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	98	TRP	0	0.078	0.026	43.699	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	99	LEU	0	-0.009	-0.006	40.665	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	100	ARG	1	0.972	0.995	38.866	7.720	7.720	0.000	0.000	0.000	0.000
89	A	101	PRO	0	0.059	0.035	38.079	-0.237	-0.237	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.014	0.013	37.756	-0.177	-0.177	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.784	-0.880	35.270	-8.763	-8.763	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.842	-0.927	33.704	-9.106	-9.106	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.060	-0.021	32.923	-0.299	-0.299	0.000	0.000	0.000	0.000
94	A	106	MET	0	-0.014	-0.014	32.237	-0.231	-0.231	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.009	-0.018	28.434	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.994	1.002	27.992	8.812	8.812	0.000	0.000	0.000	0.000
97	A	109	TRP	0	0.015	0.015	27.912	-0.363	-0.363	0.000	0.000	0.000	0.000
98	A	110	TYR	0	0.014	0.006	23.769	-0.412	-0.412	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.043	0.021	23.531	-0.484	-0.484	0.000	0.000	0.000	0.000
100	A	112	ALA	0	-0.028	-0.006	23.054	-0.489	-0.489	0.000	0.000	0.000	0.000
101	A	113	HIS	1	0.778	0.881	23.543	11.470	11.470	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.024	0.035	18.129	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	115	PRO	0	0.014	0.010	17.032	0.111	0.111	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.939	0.924	12.466	20.957	20.957	0.000	0.000	0.000	0.000
105	A	117	GLN	0	0.006	0.017	9.657	0.286	0.286	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.020	0.014	11.880	-1.668	-1.668	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.001	0.001	12.632	-1.026	-1.026	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.805	-0.892	9.010	-24.454	-24.454	0.000	0.000	0.000	0.000
109	A	121	TRP	0	0.034	0.001	7.618	-1.204	-1.204	0.000	0.000	0.000	0.000
110	A	122	MET	0	-0.015	0.012	8.431	-1.448	-1.448	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.898	0.954	9.076	25.863	25.863	0.000	0.000	0.000	0.000
112	A	124	GLU	-1	-0.907	-0.953	4.308	-46.595	-46.457	-0.001	-0.004	-0.133	0.000
113	A	125	SER	0	-0.053	-0.031	5.282	-5.325	-5.325	0.000	0.000	0.000	0.000
114	A	126	ASP	-1	-0.810	-0.894	4.044	-40.360	-40.199	-0.001	-0.045	-0.115	0.000
115	A	127	VAL	0	-0.038	-0.015	7.344	3.587	3.587	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.014	-0.010	10.103	-1.581	-1.581	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.007	0.001	12.794	1.516	1.516	0.000	0.000	0.000	0.000
118	A	130	PHE	0	-0.005	-0.021	15.479	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.766	-0.850	18.822	-13.315	-13.315	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.012	0.017	21.221	0.186	0.186	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.023	0.005	24.899	0.088	0.088	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.030	-0.031	23.305	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	135	ALA	0	0.021	0.011	20.078	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.045	0.030	21.548	-0.428	-0.428	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.057	-0.026	23.872	0.005	0.005	0.000	0.000	0.000	0.000
126	A	138	PHE	0	-0.041	-0.034	18.898	0.082	0.082	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.049	0.037	19.194	-0.767	-0.767	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.838	-0.924	20.036	-13.173	-13.173	0.000	0.000	0.000	0.000
129	A	141	LEU	0	-0.059	-0.034	17.621	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	142	ALA	0	0.043	0.009	15.752	-0.487	-0.487	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.957	0.994	16.081	14.903	14.903	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.917	0.960	18.379	13.478	13.478	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.086	-0.034	12.978	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	146	ASN	0	-0.007	-0.019	9.702	0.590	0.590	0.000	0.000	0.000	0.000
135	A	147	PRO	0	-0.014	0.002	14.128	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	148	ALA	0	-0.022	-0.008	11.889	0.730	0.730	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.023	0.012	10.931	-0.415	-0.415	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.894	0.953	11.423	19.232	19.232	0.000	0.000	0.000	0.000
139	A	151	LEU	0	-0.049	-0.042	13.284	-0.819	-0.819	0.000	0.000	0.000	0.000
140	A	152	VAL	0	0.014	-0.007	14.814	1.052	1.052	0.000	0.000	0.000	0.000
141	A	153	TYR	0	0.035	0.022	17.259	-0.344	-0.344	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.842	0.914	19.533	13.472	13.472	0.000	0.000	0.000	0.000
143	A	155	ALA	0	0.006	-0.001	21.499	0.099	0.099	0.000	0.000	0.000	0.000
144	A	156	SER	0	-0.015	-0.056	23.401	0.180	0.180	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.872	-0.924	25.812	-10.159	-10.159	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.022	0.009	28.618	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	159	LEU	0	0.011	-0.022	27.855	0.041	0.041	0.000	0.000	0.000	0.000
148	A	160	SER	0	0.022	-0.020	31.513	0.035	0.035	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.016	-0.001	33.524	0.270	0.270	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.062	-0.024	28.850	0.065	0.065	0.000	0.000	0.000	0.000
151	A	163	ASN	0	-0.020	-0.005	33.019	0.044	0.044	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.012	0.002	29.681	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	165	ALA	0	-0.001	-0.006	32.678	0.284	0.284	0.000	0.000	0.000	0.000
154	A	166	SER	0	0.047	0.034	33.420	-0.143	-0.143	0.000	0.000	0.000	0.000
155	A	167	TYR	0	0.028	-0.002	27.642	0.048	0.048	0.000	0.000	0.000	0.000
156	A	168	ILE	0	-0.029	-0.017	27.164	-0.206	-0.206	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.890	-0.943	30.057	-9.076	-9.076	0.000	0.000	0.000	0.000
158	A	170	ARG	1	0.886	0.921	32.098	8.807	8.807	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.832	-0.905	26.566	-11.352	-11.352	0.000	0.000	0.000	0.000
160	A	172	PHE	0	-0.023	-0.027	24.930	-0.342	-0.342	0.000	0.000	0.000	0.000
161	A	173	ASP	-1	-0.865	-0.936	28.228	-9.585	-9.585	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.718	0.862	26.364	11.119	11.119	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.022	-0.022	24.317	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.035	0.036	24.911	-0.434	-0.434	0.000	0.000	0.000	0.000
165	A	177	PRO	0	0.015	0.000	24.957	-0.395	-0.395	0.000	0.000	0.000	0.000
166	A	178	THR	0	-0.095	-0.048	22.980	-0.347	-0.347	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.028	-0.003	19.914	-0.674	-0.674	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.797	-0.874	16.808	-15.684	-15.684	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.057	-0.027	17.856	0.601	0.601	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.010	0.014	20.213	-0.341	-0.341	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.026	0.006	21.018	0.408	0.408	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.007	-0.009	22.938	-0.165	-0.165	0.000	0.000	0.000	0.000
173	A	185	VAL	0	-0.012	0.003	25.459	0.032	0.032	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.022	-0.053	27.368	0.231	0.231	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.055	0.019	30.854	-0.086	-0.086	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.010	0.004	32.415	0.126	0.126	0.000	0.000	0.000	0.000
177	A	189	MET	0	-0.080	-0.034	28.838	0.022	0.022	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.000	-0.006	31.522	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	191	ALA	0	-0.018	0.001	32.477	0.012	0.012	0.000	0.000	0.000	0.000
180	A	192	GLU	-1	-0.884	-0.908	34.122	-8.499	-8.499	0.000	0.000	0.000	0.000
181	A	193	VAL	0	-0.054	-0.020	28.274	-0.274	-0.274	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.007	0.013	31.410	0.153	0.153	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.039	-0.059	27.179	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.939	0.967	29.589	8.717	8.717	0.000	0.000	0.000	0.000
185	A	197	ASP	-1	-0.864	-0.932	27.503	-10.024	-10.024	0.000	0.000	0.000	0.000
186	A	198	ASN	0	-0.085	-0.030	23.074	0.232	0.232	0.000	0.000	0.000	0.000
187	A	199	VAL	0	0.002	0.009	24.059	-0.451	-0.451	0.000	0.000	0.000	0.000
188	A	200	PHE	0	-0.003	-0.016	22.619	0.222	0.222	0.000	0.000	0.000	0.000
189	A	201	HIS	0	-0.034	-0.017	25.890	0.107	0.107	0.000	0.000	0.000	0.000
190	A	202	VAL	0	-0.004	-0.004	21.737	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	203	GLY	0	0.043	0.031	24.951	-0.165	-0.165	0.000	0.000	0.000	0.000
192	A	204	HIS	0	-0.035	-0.034	24.588	-0.857	-0.857	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.055	0.034	23.527	0.240	0.240	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.046	-0.019	24.528	0.220	0.220	0.000	0.000	0.000	0.000
195	A	207	ASP	-1	-0.844	-0.945	23.143	-13.031	-13.031	0.000	0.000	0.000	0.000
196	A	208	HIS	0	0.009	-0.001	20.988	0.659	0.659	0.000	0.000	0.000	0.000
197	A	209	ASN	0	0.001	0.001	23.767	0.360	0.360	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.049	0.025	26.238	0.278	0.278	0.000	0.000	0.000	0.000
199	A	211	ASP	-1	-0.763	-0.877	28.796	-8.803	-8.803	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.047	-0.034	28.532	0.293	0.293	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.038	-0.009	26.159	0.092	0.092	0.000	0.000	0.000	0.000
202	A	214	GLY	0	-0.013	0.000	30.480	0.151	0.151	0.000	0.000	0.000	0.000
203	A	215	ASP	-1	-0.970	-0.960	33.998	-7.950	-7.950	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.051	0.029	34.326	-0.208	-0.208	0.000	0.000	0.000	0.000
205	A	217	SER	0	-0.011	-0.024	37.493	-0.152	-0.152	0.000	0.000	0.000	0.000
206	A	218	PRO	0	-0.031	-0.011	38.332	0.072	0.072	0.000	0.000	0.000	0.000
207	A	219	TYR	0	-0.102	-0.072	40.302	0.085	0.085	0.000	0.000	0.000	0.000
208	A	220	ALA	0	0.048	0.032	43.991	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.900	-0.960	47.436	-6.208	-6.208	0.000	0.000	0.000	0.000
210	A	222	GLY	0	0.002	0.003	50.279	0.013	0.013	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.048	-0.024	49.056	-0.116	-0.116	0.000	0.000	0.000	0.000
212	A	224	HIS	0	0.075	0.053	44.645	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.015	0.018	44.262	-0.073	-0.073	0.000	0.000	0.000	0.000
214	A	226	VAL	0	-0.015	0.001	38.214	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.027	0.013	39.396	0.014	0.014	0.000	0.000	0.000	0.000
216	A	228	VAL	0	0.036	0.028	33.094	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	229	GLY	0	-0.023	-0.012	34.061	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	230	SER	0	0.023	0.007	34.385	0.188	0.188	0.000	0.000	0.000	0.000
219	A	231	MET	0	-0.060	-0.018	33.261	0.085	0.085	0.000	0.000	0.000	0.000
220	A	232	LEU	0	-0.032	-0.020	35.956	0.151	0.151	0.000	0.000	0.000	0.000
221	A	233	PHE	0	0.035	0.023	39.215	0.177	0.177	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.823	-0.917	40.792	-6.720	-6.720	0.000	0.000	0.000	0.000
223	A	235	PRO	0	-0.022	-0.019	44.539	0.057	0.057	0.000	0.000	0.000	0.000
224	A	236	GLU	-1	-0.876	-0.948	46.564	-6.072	-6.072	0.000	0.000	0.000	0.000
225	A	237	PHE	0	0.008	0.004	46.409	0.117	0.117	0.000	0.000	0.000	0.000
226	A	238	PHE	0	0.036	-0.007	42.997	0.066	0.066	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.035	0.017	48.710	0.106	0.106	0.000	0.000	0.000	0.000
228	A	240	VAL	0	-0.005	0.005	51.976	0.121	0.121	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.001	0.005	49.658	0.097	0.097	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.047	-0.036	50.751	0.098	0.098	0.000	0.000	0.000	0.000
231	A	243	LYS	1	0.991	0.993	52.378	5.464	5.464	0.000	0.000	0.000	0.000
232	A	244	ALA	0	-0.024	-0.009	54.941	0.106	0.106	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.032	-0.011	52.667	0.056	0.056	0.000	0.000	0.000	0.000
234	A	246	PRO	0	0.019	0.016	53.538	-0.108	-0.108	0.000	0.000	0.000	0.000
235	A	247	GLN	0	0.028	0.003	54.063	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.052	-0.017	48.783	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	249	THR	0	0.004	0.009	46.860	0.058	0.058	0.000	0.000	0.000	0.000
238	A	250	PHE	0	-0.024	-0.020	45.854	-0.162	-0.162	0.000	0.000	0.000	0.000
239	A	251	HIS	0	0.015	0.030	41.416	-0.110	-0.110	0.000	0.000	0.000	0.000
240	A	252	VAL	0	0.001	-0.001	41.176	-0.172	-0.172	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.030	0.005	35.142	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	254	GLY	0	0.010	-0.001	34.924	-0.149	-0.149	0.000	0.000	0.000	0.000
243	A	255	SER	0	0.018	0.004	35.785	-0.195	-0.195	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.002	-0.005	37.155	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	257	MET	0	-0.055	-0.007	37.885	0.100	0.100	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.042	0.021	41.427	-0.069	-0.069	0.000	0.000	0.000	0.000
247	A	259	ARG	1	0.850	0.920	43.865	6.411	6.411	0.000	0.000	0.000	0.000
248	A	260	HIS	0	0.048	0.033	47.055	0.127	0.127	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.003	-0.005	49.009	0.032	0.032	0.000	0.000	0.000	0.000
250	A	262	GLY	0	0.010	-0.001	52.162	0.123	0.123	0.000	0.000	0.000	0.000
251	A	263	TYR	0	-0.079	-0.044	44.808	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.077	0.043	51.430	0.077	0.077	0.000	0.000	0.000	0.000
253	A	265	ASP	-1	-0.905	-0.973	51.707	-5.897	-5.897	0.000	0.000	0.000	0.000
254	A	266	ASN	0	-0.064	-0.019	51.334	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.012	0.003	46.338	-0.137	-0.137	0.000	0.000	0.000	0.000
256	A	268	ILE	0	0.016	0.013	43.785	0.063	0.063	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.014	-0.011	42.368	-0.112	-0.112	0.000	0.000	0.000	0.000
258	A	270	TYR	0	-0.042	-0.051	38.495	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	271	GLY	0	0.019	0.004	37.327	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	272	GLU	-1	-0.942	-0.996	31.135	-10.009	-10.009	0.000	0.000	0.000	0.000
261	A	273	MET	0	0.016	0.035	32.309	-0.044	-0.044	0.000	0.000	0.000	0.000
262	A	274	LYN	0	-0.034	-0.014	23.750	-0.138	-0.138	0.000	0.000	0.000	0.000
263	A	275	HIS	0	0.040	0.000	25.159	0.362	0.362	0.000	0.000	0.000	0.000
264	A	276	ALA	0	0.029	0.015	26.260	0.268	0.268	0.000	0.000	0.000	0.000
265	A	277	GLN	0	0.040	0.030	28.158	0.006	0.006	0.000	0.000	0.000	0.000
266	A	278	THR	0	-0.038	-0.040	30.734	0.313	0.313	0.000	0.000	0.000	0.000
267	A	279	ILE	0	0.008	0.008	29.324	0.268	0.268	0.000	0.000	0.000	0.000
268	A	280	GLY	0	0.060	0.051	32.662	0.199	0.199	0.000	0.000	0.000	0.000
269	A	281	TYR	0	-0.002	-0.018	35.699	0.136	0.136	0.000	0.000	0.000	0.000
270	A	282	ILE	0	-0.008	0.015	33.040	0.213	0.213	0.000	0.000	0.000	0.000
271	A	283	LYS	1	0.833	0.933	34.550	8.837	8.837	0.000	0.000	0.000	0.000
272	A	284	HIS	0	0.001	-0.011	37.249	0.307	0.307	0.000	0.000	0.000	0.000
273	A	285	ALA	0	-0.007	0.029	40.250	0.205	0.205	0.000	0.000	0.000	0.000
274	A	286	ARG	1	0.892	0.934	42.182	6.293	6.293	0.000	0.000	0.000	0.000
275	A	287	PHE	0	0.009	-0.014	43.338	0.009	0.009	0.000	0.000	0.000	0.000
276	A	288	GLY	0	0.049	0.021	40.291	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	289	ILE	0	-0.002	0.005	40.811	0.129	0.129	0.000	0.000	0.000	0.000
278	A	290	ALA	0	-0.034	-0.030	38.739	-0.256	-0.256	0.000	0.000	0.000	0.000
279	A	291	PRO	0	-0.003	0.014	39.705	0.063	0.063	0.000	0.000	0.000	0.000
280	A	292	TYR	0	-0.011	-0.026	35.715	-0.149	-0.149	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.028	0.007	41.568	0.131	0.131	0.000	0.000	0.000	0.000
282	A	294	SER	0	-0.011	-0.006	42.516	0.196	0.196	0.000	0.000	0.000	0.000
283	A	295	GLU	-1	-0.787	-0.912	42.741	-6.915	-6.915	0.000	0.000	0.000	0.000
284	A	296	GLN	0	-0.074	-0.022	43.001	0.067	0.067	0.000	0.000	0.000	0.000
285	A	297	VAL	0	-0.025	-0.018	38.368	-0.210	-0.210	0.000	0.000	0.000	0.000
286	A	298	PRO	0	-0.014	0.011	34.946	0.139	0.139	0.000	0.000	0.000	0.000
287	A	299	VAL	0	0.102	0.028	37.973	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	300	TYR	0	-0.007	-0.019	31.907	0.027	0.027	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.002	0.011	33.819	-0.223	-0.223	0.000	0.000	0.000	0.000
290	A	302	ALA	0	0.000	0.010	34.925	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	303	ASP	-1	-0.790	-0.844	32.381	-8.947	-8.947	0.000	0.000	0.000	0.000
292	A	304	SER	0	-0.007	-0.015	29.876	-0.165	-0.165	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.015	0.006	30.218	-0.380	-0.380	0.000	0.000	0.000	0.000
294	A	306	MET	0	0.020	0.006	24.848	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	307	LYS	1	0.865	0.936	30.382	8.760	8.760	0.000	0.000	0.000	0.000
296	A	308	LEU	0	0.013	0.006	33.308	0.090	0.090	0.000	0.000	0.000	0.000
297	A	309	LEU	0	0.013	0.025	28.154	0.150	0.150	0.000	0.000	0.000	0.000
298	A	310	GLN	0	-0.005	-0.012	28.480	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	311	TYR	0	-0.041	-0.042	32.347	0.048	0.048	0.000	0.000	0.000	0.000
300	A	312	ASP	-1	-0.749	-0.859	34.588	-8.341	-8.341	0.000	0.000	0.000	0.000
301	A	313	PHE	0	-0.048	-0.019	30.084	0.075	0.075	0.000	0.000	0.000	0.000
302	A	314	PHE	0	-0.052	-0.036	32.240	0.097	0.097	0.000	0.000	0.000	0.000
303	A	315	GLY	0	-0.013	-0.009	36.293	0.219	0.219	0.000	0.000	0.000	0.000
304	A	316	LEU	0	-0.096	-0.026	38.497	0.221	0.221	0.000	0.000	0.000	0.000
305	A	317	PRO	0	0.020	0.018	40.321	-0.103	-0.103	0.000	0.000	0.000	0.000
306	A	318	ALA	0	0.000	-0.001	40.364	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	319	VAL	0	0.023	0.019	42.470	0.127	0.127	0.000	0.000	0.000	0.000
308	A	320	CYS	0	-0.063	-0.035	41.521	-0.212	-0.212	0.000	0.000	0.000	0.000
309	A	321	PRO	0	0.058	0.036	42.099	0.135	0.135	0.000	0.000	0.000	0.000
310	A	322	ASN	0	0.082	0.025	43.885	-0.157	-0.157	0.000	0.000	0.000	0.000
311	A	323	ALA	0	-0.046	-0.017	42.799	-0.085	-0.085	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.071	-0.036	38.855	-0.206	-0.206	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.009	0.004	39.898	-0.184	-0.184	0.000	0.000	0.000	0.000
314	A	326	GLY	0	0.025	-0.003	40.171	-0.150	-0.150	0.000	0.000	0.000	0.000
315	A	327	PRO	0	-0.013	0.002	38.074	0.212	0.212	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.070	-0.068	34.836	-0.247	-0.247	0.000	0.000	0.000	0.000
317	A	329	LYS	1	0.944	0.980	40.933	7.183	7.183	0.000	0.000	0.000	0.000
318	A	330	SER	0	0.001	-0.012	42.065	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.791	0.902	36.007	8.146	8.146	0.000	0.000	0.000	0.000
320	A	332	PHE	0	-0.012	-0.011	43.765	0.103	0.103	0.000	0.000	0.000	0.000
321	A	333	GLY	0	0.047	0.018	46.413	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	334	TYR	0	0.010	0.012	45.192	0.098	0.098	0.000	0.000	0.000	0.000
323	A	335	THR	0	-0.012	-0.011	48.022	-0.116	-0.116	0.000	0.000	0.000	0.000
324	A	336	PRO	0	0.016	-0.005	46.161	0.100	0.100	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.054	0.042	48.881	0.061	0.061	0.000	0.000	0.000	0.000
326	A	338	ASN	0	-0.047	-0.006	51.993	0.162	0.162	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.069	0.021	53.649	-0.060	-0.060	0.000	0.000	0.000	0.000
328	A	340	ASP	-1	-0.848	-0.924	55.098	-5.413	-5.413	0.000	0.000	0.000	0.000
329	A	341	SER	0	-0.049	-0.035	52.570	-0.075	-0.075	0.000	0.000	0.000	0.000
330	A	342	VAL	0	-0.010	-0.005	49.905	-0.088	-0.088	0.000	0.000	0.000	0.000
331	A	343	ILE	0	0.009	-0.004	51.628	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.013	0.011	54.039	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	345	ALA	0	0.018	0.016	48.851	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	346	ILE	0	-0.024	-0.017	48.798	-0.096	-0.096	0.000	0.000	0.000	0.000
335	A	347	THR	0	-0.029	-0.017	50.496	0.011	0.011	0.000	0.000	0.000	0.000
336	A	348	GLN	0	-0.021	-0.018	50.864	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	349	ALA	0	-0.023	-0.010	46.637	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	350	LEU	0	-0.075	-0.034	48.167	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	351	GLU	-1	-0.902	-0.950	50.320	-5.832	-5.832	0.000	0.000	0.000	0.000
340	A	352	ALA	0	-0.063	-0.009	47.149	0.017	0.017	0.000	0.000	0.000	0.000
341	A	353	PRO	0	-0.008	-0.005	47.118	-0.068	-0.068	0.000	0.000	0.000	0.000
342	A	354	ARG	1	0.843	0.931	39.550	7.465	7.465	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.019	-0.014	41.815	0.032	0.032	0.000	0.000	0.000	0.000
344	A	356	ARG	1	0.846	0.906	33.554	8.652	8.652	0.000	0.000	0.000	0.000
345	A	357	TYR	0	0.006	-0.010	38.207	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	358	ARG	1	0.875	0.951	31.696	9.326	9.326	0.000	0.000	0.000	0.000
347	A	359	GLN	0	0.013	0.010	30.137	-0.354	-0.354	0.000	0.000	0.000	0.000
348	A	360	CYS	0	-0.037	-0.018	29.266	-0.088	-0.088	0.000	0.000	0.000	0.000
349	A	361	LEU	0	0.044	0.034	24.336	-0.060	-0.060	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.087	0.046	21.856	-0.484	-0.484	0.000	0.000	0.000	0.000
351	A	363	TRP	0	0.075	0.014	19.194	-0.435	-0.435	0.000	0.000	0.000	0.000
352	A	364	SER	0	0.025	0.034	17.292	-1.022	-1.022	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.851	-0.923	18.276	-13.737	-13.737	0.000	0.000	0.000	0.000
354	A	366	THR	0	-0.061	-0.037	20.726	0.183	0.183	0.000	0.000	0.000	0.000
355	A	367	THR	0	-0.023	-0.039	14.448	-0.178	-0.178	0.000	0.000	0.000	0.000
356	A	368	ASP	-1	-0.839	-0.910	16.141	-17.386	-17.386	0.000	0.000	0.000	0.000
357	A	369	ARG	1	0.887	0.945	17.195	12.601	12.601	0.000	0.000	0.000	0.000
358	A	370	VAL	0	-0.042	-0.021	17.124	0.286	0.286	0.000	0.000	0.000	0.000
359	A	371	LEU	0	-0.024	-0.006	11.913	-0.229	-0.229	0.000	0.000	0.000	0.000
360	A	372	ASP	-1	-0.906	-0.960	14.318	-18.461	-18.461	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.044	0.034	17.203	0.534	0.534	0.000	0.000	0.000	0.000
362	A	374	ARG	1	0.821	0.898	20.044	13.758	13.758	0.000	0.000	0.000	0.000
363	A	375	ALA	0	-0.009	0.005	19.449	0.438	0.438	0.000	0.000	0.000	0.000
364	A	376	TYR	0	-0.022	0.001	19.014	0.111	0.111	0.000	0.000	0.000	0.000
365	A	377	PRO	0	0.021	0.006	24.055	0.096	0.096	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.856	-0.940	26.557	-10.706	-10.706	0.000	0.000	0.000	0.000
367	A	379	THR	0	-0.046	-0.018	23.855	0.096	0.096	0.000	0.000	0.000	0.000
368	A	380	ARG	1	0.904	0.968	24.919	10.890	10.890	0.000	0.000	0.000	0.000
369	A	381	LEU	0	0.008	0.011	28.354	0.282	0.282	0.000	0.000	0.000	0.000
370	A	382	TYR	0	-0.018	-0.007	30.230	0.495	0.495	0.000	0.000	0.000	0.000
371	A	383	PRO	0	-0.007	-0.022	31.325	-0.188	-0.188	0.000	0.000	0.000	0.000
372	A	384	HIS	0	0.027	0.019	29.989	-0.225	-0.225	0.000	0.000	0.000	0.000
373	A	385	PRO	0	-0.008	0.012	26.915	0.196	0.196	0.000	0.000	0.000	0.000

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