FMO DATABASE

FMODB ID: 16N3Z

Calculation Name: 2HXI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HXI

Chain ID: A

ChEMBL ID:

UniProt ID: O87854

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1925163.097586
FMO2-HF: Nuclear repulsion	1850715.637121
FMO2-HF: Total energy	-74447.460464
FMO2-MP2: Total energy	-74668.514859

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:6:ARG)

Summations of interaction energy for fragment #1(A:6: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.
-22.006	-21.194	2.043	-0.19	-2.664	-0.023

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.951

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	SER	0	0.024	0.006	2.363	-2.182	-1.609	2.047	-0.168	-2.452	-0.023
4	A	9	THR	0	0.020	-0.040	4.639	1.477	1.468	-0.001	-0.008	0.018	0.000
5	A	10	GLU	-1	-0.927	-0.951	7.573	-19.134	-19.134	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.082	0.038	4.991	-2.949	-2.839	-0.001	-0.001	-0.108	0.000
7	A	12	ILE	0	-0.039	-0.009	4.627	1.567	1.608	-0.001	-0.002	-0.037	0.000
8	A	13	LEU	0	-0.038	-0.036	8.551	1.621	1.621	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.787	-0.881	11.675	-17.602	-17.602	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.031	0.018	10.924	0.865	0.865	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.078	-0.050	12.695	1.068	1.068	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.009	-0.012	14.497	0.917	0.917	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.913	-0.953	15.564	-16.580	-16.580	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.089	-0.048	15.764	0.533	0.533	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.093	-0.047	18.499	0.662	0.662	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.023	-0.009	20.394	0.597	0.597	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.035	0.011	22.579	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.037	0.020	25.597	0.167	0.167	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.925	-1.013	25.632	-11.023	-11.023	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.032	0.012	23.452	0.271	0.271	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.884	-0.926	22.728	-11.508	-11.508	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.021	-0.011	23.476	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.037	0.014	14.864	-0.448	-0.448	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.031	-0.031	18.524	0.131	0.131	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.063	0.027	13.108	-0.509	-0.509	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.903	0.950	14.020	13.928	13.928	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.947	1.001	15.243	11.963	11.963	0.000	0.000	0.000	0.000
28	A	33	LEU	0	0.051	0.031	11.290	-0.514	-0.514	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.052	-0.037	10.506	-1.218	-1.218	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.001	0.001	11.175	-1.317	-1.317	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.002	0.012	13.545	-0.878	-0.878	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.004	0.010	7.569	-0.678	-0.678	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.007	0.024	8.588	-3.348	-3.348	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.022	-0.008	6.832	-1.747	-1.747	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.815	-0.910	9.054	-19.882	-19.882	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.028	-0.014	9.996	-0.464	-0.464	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.025	-0.019	11.717	0.294	0.294	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.055	-0.042	6.939	0.063	0.063	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.008	0.013	6.814	-0.692	-0.692	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.004	-0.018	8.636	0.694	0.694	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.956	0.983	9.475	21.638	21.638	0.000	0.000	0.000	0.000
42	A	47	HIS	0	-0.005	0.044	3.951	1.920	2.017	-0.001	-0.011	-0.085	0.000
43	A	48	PHE	0	0.035	0.010	7.800	0.325	0.325	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.954	0.997	10.963	16.281	16.281	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.008	-0.011	13.474	0.503	0.503	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.991	0.995	14.865	12.639	12.639	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.018	-0.010	16.130	-0.151	-0.151	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.818	-0.904	15.394	-13.103	-13.103	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.028	0.007	11.220	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.040	-0.035	14.120	0.097	0.097	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.842	0.907	17.425	12.253	12.253	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.029	0.025	14.381	0.264	0.264	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.005	-0.010	14.591	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.016	0.004	16.835	0.333	0.333	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.787	-0.864	18.648	-12.062	-12.062	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.874	0.928	14.515	16.376	16.376	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.006	0.019	19.451	0.192	0.192	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.014	0.004	22.671	0.362	0.362	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.050	-0.034	19.678	0.291	0.291	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.009	-0.001	22.963	0.162	0.162	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.017	0.006	24.500	0.305	0.305	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.066	-0.029	26.875	0.457	0.457	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.896	-0.924	25.401	-10.746	-10.746	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.008	0.007	27.622	0.299	0.299	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.118	-0.086	30.749	0.365	0.365	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.930	0.953	32.855	8.327	8.327	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.016	0.009	36.070	0.083	0.083	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.959	-0.976	38.585	-6.898	-6.898	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.000	0.001	42.055	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.818	-0.918	44.318	-6.459	-6.459	0.000	0.000	0.000	0.000
71	A	76	TRP	0	0.053	0.009	42.669	-0.231	-0.231	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.869	0.940	42.042	5.990	5.990	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.036	0.028	42.380	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.860	0.930	38.108	7.255	7.255	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.027	-0.011	37.779	-0.234	-0.234	0.000	0.000	0.000	0.000
76	A	81	THR	0	0.000	-0.014	37.742	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.007	0.010	37.336	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.001	0.002	32.353	-0.247	-0.247	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.026	-0.011	33.308	-0.244	-0.244	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.024	0.007	34.299	-0.187	-0.187	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.869	0.923	30.689	8.890	8.890	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.038	-0.024	28.468	-0.319	-0.319	0.000	0.000	0.000	0.000
83	A	88	ARG	1	0.809	0.862	29.977	7.651	7.651	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.940	-0.965	30.734	-8.896	-8.896	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.008	-0.007	26.343	-0.297	-0.297	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.069	-0.040	24.361	-0.455	-0.455	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.030	0.040	27.800	0.041	0.041	0.000	0.000	0.000	0.000
88	A	93	GLN	0	-0.014	-0.012	27.038	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	94	GLN	0	0.020	0.001	23.156	-0.442	-0.442	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.100	0.053	25.871	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.077	-0.041	21.471	-0.267	-0.267	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.000	-0.017	19.329	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.065	0.044	23.386	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	99	ALA	0	0.040	0.034	26.805	0.118	0.118	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.092	-0.054	20.988	0.068	0.068	0.000	0.000	0.000	0.000
96	A	101	TRP	0	0.012	0.014	24.439	0.022	0.022	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.062	0.024	25.420	0.115	0.115	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.880	0.959	26.743	9.878	9.878	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.046	-0.036	23.594	0.153	0.153	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.048	0.036	24.949	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.019	-0.045	21.395	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.034	-0.014	20.329	-0.484	-0.484	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.004	0.013	19.687	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.000	-0.022	20.123	0.552	0.552	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.061	0.032	21.563	0.419	0.419	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.016	-0.037	23.247	0.616	0.616	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.897	0.954	21.422	12.268	12.268	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.028	0.020	24.937	0.342	0.342	0.000	0.000	0.000	0.000
109	A	114	MET	0	0.000	0.020	27.720	0.436	0.436	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.031	-0.037	28.646	0.190	0.190	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.879	-0.929	30.426	-8.320	-8.320	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.724	-0.830	32.224	-7.620	-7.620	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.026	-0.020	33.607	0.287	0.287	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.000	-0.002	33.333	0.258	0.258	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.041	-0.026	36.177	0.455	0.455	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.037	-0.004	38.176	0.223	0.223	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	-0.016	38.180	0.181	0.181	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.902	0.965	39.391	7.357	7.357	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.063	-0.031	42.398	0.164	0.164	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.049	-0.035	44.227	0.156	0.156	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.032	0.024	46.189	0.135	0.135	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.063	-0.024	44.652	0.085	0.085	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.025	0.022	46.174	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.848	-0.950	42.886	-7.020	-7.020	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.944	-0.976	42.685	-6.413	-6.413	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.833	-0.922	43.344	-6.265	-6.265	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.016	0.012	38.941	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.018	0.005	37.244	-0.162	-0.162	0.000	0.000	0.000	0.000
129	A	134	ALA	0	-0.009	-0.010	37.697	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.863	0.934	39.888	6.284	6.284	0.000	0.000	0.000	0.000
131	A	136	TYR	0	0.059	0.027	30.737	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.007	0.017	34.413	0.059	0.059	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.890	0.920	36.288	6.968	6.968	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.008	0.031	37.292	0.005	0.005	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.048	0.010	31.366	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.010	0.011	33.844	-0.146	-0.146	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.006	0.016	35.335	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.034	0.004	33.193	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.001	-0.013	30.767	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.055	-0.037	32.545	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.023	-0.005	34.849	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.010	0.007	30.442	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.064	-0.041	30.631	-0.201	-0.201	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.064	-0.039	31.954	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.859	-0.862	34.770	-7.696	-7.696	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.037	0.027	31.421	0.026	0.026	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.040	-0.026	31.008	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.015	-0.008	47.289	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.942	0.972	47.071	6.246	6.246	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.013	0.005	50.949	0.014	0.014	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.018	-0.002	49.561	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	172	VAL	0	0.006	0.008	50.589	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.016	-0.009	53.674	0.041	0.041	0.000	0.000	0.000	0.000
154	A	174	GLY	0	0.016	0.008	56.270	0.075	0.075	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.013	-0.029	58.139	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.836	-0.923	60.508	-4.576	-4.576	0.000	0.000	0.000	0.000
157	A	177	PRO	0	-0.010	-0.005	63.751	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.890	-0.938	65.812	-4.315	-4.315	0.000	0.000	0.000	0.000
159	A	179	ARG	1	0.899	0.965	59.822	4.908	4.908	0.000	0.000	0.000	0.000
160	A	180	PHE	0	-0.078	-0.056	59.362	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.073	0.055	62.378	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.016	0.000	61.142	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	183	LEU	0	0.016	-0.003	55.896	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	184	SER	0	-0.052	-0.034	59.587	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	185	HIS	0	-0.021	0.008	62.098	0.037	0.037	0.000	0.000	0.000	0.000
166	A	186	PHE	0	0.050	0.024	57.777	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.005	0.009	56.917	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	188	ARG	1	0.867	0.930	54.983	5.213	5.213	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.911	-0.967	56.027	-5.163	-5.163	0.000	0.000	0.000	0.000
170	A	190	ILE	0	-0.017	0.014	51.465	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.983	0.986	47.212	6.043	6.043	0.000	0.000	0.000	0.000
172	A	192	PRO	0	-0.028	-0.025	45.774	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.057	0.021	42.196	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	194	GLY	0	0.002	0.001	41.385	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	195	ALA	0	-0.088	-0.047	41.482	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.900	-0.960	43.787	-6.398	-6.398	0.000	0.000	0.000	0.000
177	A	197	ARG	1	0.946	0.985	38.230	7.338	7.338	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.030	0.015	39.567	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.076	0.052	40.471	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	200	ALA	0	0.045	0.018	42.737	0.034	0.034	0.000	0.000	0.000	0.000
181	A	201	PHE	0	-0.067	-0.036	35.791	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.924	-0.974	40.735	-6.941	-6.941	0.000	0.000	0.000	0.000
183	A	203	GLU	-1	-0.930	-0.957	42.653	-6.139	-6.139	0.000	0.000	0.000	0.000
184	A	204	ILE	0	-0.037	-0.019	42.572	0.082	0.082	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.005	-0.004	39.060	0.021	0.021	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.010	-0.001	42.447	0.047	0.047	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.006	0.015	45.637	0.098	0.098	0.000	0.000	0.000	0.000
188	A	208	HIS	0	-0.014	-0.015	41.960	0.131	0.131	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.022	-0.026	41.481	0.039	0.039	0.000	0.000	0.000	0.000
190	A	210	ALA	0	0.016	0.014	45.391	0.074	0.074	0.000	0.000	0.000	0.000
191	A	211	HIS	0	-0.014	-0.015	45.759	0.152	0.152	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.056	-0.022	42.536	0.030	0.030	0.000	0.000	0.000	0.000
193	A	213	GLU	-1	-0.872	-0.957	47.249	-5.840	-5.840	0.000	0.000	0.000	0.000
194	A	214	ALA	0	-0.047	-0.010	49.774	0.082	0.082	0.000	0.000	0.000	0.000
195	A	215	ALA	0	-0.072	-0.035	49.250	0.083	0.083	0.000	0.000	0.000	0.000
196	A	216	ALA	0	-0.010	0.007	49.022	0.004	0.004	0.000	0.000	0.000	0.000
197	A	217	PRO	0	-0.044	-0.010	50.450	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)