FMO DATABASE

FMODB ID: 5J7KZ

Calculation Name: 3HN2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HN2

Chain ID: A

ChEMBL ID:

UniProt ID: Q39SB2

Base Structure: X-ray

Registration Date: 2023-09-24

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4334631.288545
FMO2-HF: Nuclear repulsion	4218381.170932
FMO2-HF: Total energy	-116250.117613
FMO2-MP2: Total energy	-116588.491453

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-292.11	-287.295	32.242	-16.593	-20.466	-0.157

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.946

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	4	ALA	0	0.065	0.035	3.878	3.094	4.429	-0.011	-0.630	-0.694	0.002
4	A	5	ILE	0	-0.056	-0.017	6.238	0.610	0.610	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.056	0.025	9.959	1.226	1.226	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.031	-0.010	12.662	0.486	0.486	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.036	-0.008	15.048	0.813	0.813	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.031	0.019	16.640	0.720	0.720	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.001	-0.007	17.910	-0.672	-0.672	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.067	0.027	16.332	-0.463	-0.463	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.007	0.008	14.289	-0.892	-0.892	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.006	-0.009	13.166	-1.343	-1.343	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.009	0.009	14.127	-1.082	-1.082	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.016	-0.028	12.244	-0.511	-0.511	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.037	0.022	9.367	-1.856	-1.856	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.010	-0.003	9.631	-1.715	-1.715	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.021	-0.018	11.914	-0.605	-0.605	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.014	0.018	6.636	-0.929	-0.929	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.033	0.006	7.272	-2.390	-2.390	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.851	0.946	8.271	20.322	20.322	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.061	-0.033	7.811	2.067	2.067	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.035	-0.011	7.036	-1.465	-1.465	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.848	-0.918	1.687	-111.375	-115.998	19.286	-7.656	-7.007	-0.102
24	A	25	ASP	-1	-0.841	-0.920	2.079	-29.401	-28.445	3.039	-1.324	-2.671	-0.002
25	A	26	VAL	0	-0.034	-0.011	2.630	-0.425	1.376	0.897	-1.204	-1.495	-0.016
26	A	27	HIS	0	0.009	0.010	2.615	0.602	1.601	1.251	-0.962	-1.289	0.003
27	A	28	PHE	0	-0.001	-0.015	6.508	0.552	0.552	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.036	0.027	10.141	0.769	0.769	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.054	-0.012	12.206	0.663	0.663	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.960	0.959	15.636	12.188	12.188	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.931	0.962	19.040	10.862	10.862	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.778	-0.895	20.378	-12.918	-12.918	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.020	0.021	14.784	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.773	-0.876	18.530	-12.447	-12.447	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.052	-0.012	21.089	0.127	0.127	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.034	0.012	15.644	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.030	-0.016	17.149	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.030	0.001	18.045	0.105	0.105	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.090	-0.052	20.928	0.564	0.564	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.024	0.040	17.326	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.053	-0.030	14.308	0.507	0.507	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.843	0.905	18.393	11.400	11.400	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.004	-0.005	16.601	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.007	0.019	19.998	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.017	-0.035	21.208	-0.498	-0.498	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.032	0.004	23.491	0.207	0.207	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.052	-0.025	20.491	0.733	0.733	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.007	0.002	22.555	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.844	-0.923	21.691	-12.486	-12.486	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.065	-0.035	14.725	-0.318	-0.318	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.007	-0.002	19.113	0.395	0.395	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.041	-0.008	12.825	-0.508	-0.508	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.001	-0.014	16.337	0.156	0.156	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.023	0.017	12.686	1.021	1.021	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.029	0.013	12.060	-0.964	-0.964	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.806	0.892	5.122	32.292	32.292	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.008	-0.002	9.640	-0.713	-0.713	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.011	-0.006	7.809	-0.218	-0.218	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.773	0.841	12.487	13.132	13.132	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.031	-0.010	14.123	0.746	0.746	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.036	0.022	11.216	-0.751	-0.751	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.870	-0.962	10.434	-16.150	-16.150	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.891	-0.941	11.684	-15.850	-15.850	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.100	-0.036	5.588	-0.487	-0.487	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.016	0.021	6.667	-1.434	-1.434	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.005	-0.019	6.690	-1.345	-1.345	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.035	0.010	2.579	-6.265	-5.474	1.925	-0.607	-2.109	-0.007
68	A	69	ASP	-1	-0.876	-0.924	2.200	-58.996	-55.935	5.855	-4.054	-4.861	-0.035
69	A	70	LEU	0	-0.045	-0.029	3.953	5.265	5.643	0.001	-0.132	-0.247	0.000
70	A	71	VAL	0	0.010	0.010	5.599	-1.153	-1.220	-0.001	-0.008	0.076	0.000
71	A	72	LEU	0	0.015	0.010	8.142	1.769	1.769	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.002	0.004	10.937	0.927	0.927	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.028	-0.005	14.112	0.425	0.425	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.052	-0.019	16.552	0.660	0.660	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.815	0.917	18.720	11.461	11.461	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.011	-0.023	22.480	0.276	0.276	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.021	-0.006	23.890	0.021	0.021	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.042	-0.022	21.550	0.256	0.256	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.059	0.027	21.108	-0.635	-0.635	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.041	-0.012	21.907	-0.297	-0.297	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.803	0.876	19.805	12.321	12.321	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.003	-0.033	17.682	-0.333	-0.333	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.845	-0.896	16.882	-13.891	-13.891	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.765	-0.870	16.945	-13.016	-13.016	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.064	-0.040	15.087	-0.465	-0.465	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.004	0.003	11.817	-0.963	-0.963	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.839	0.914	12.237	13.327	13.327	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.029	-0.019	11.745	-0.377	-0.377	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.028	-0.002	7.569	-0.651	-0.651	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.062	-0.030	7.894	-2.230	-2.230	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.828	-0.901	8.830	-17.949	-17.949	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-1.019	-1.016	10.655	-17.670	-17.670	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.002	0.002	9.522	-1.016	-1.016	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.063	-0.025	6.750	-0.276	-0.276	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.016	0.004	7.999	4.959	4.959	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.008	-0.015	8.933	-1.696	-1.696	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.017	0.011	10.884	0.997	0.997	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.038	-0.016	12.688	0.087	0.087	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.003	-0.007	13.155	0.234	0.234	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.035	0.010	17.239	0.277	0.277	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.009	-0.014	20.365	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.030	0.007	24.047	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.001	0.007	25.218	-0.382	-0.382	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.030	0.010	25.395	0.156	0.156	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.034	-0.011	20.168	0.040	0.040	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.701	-0.855	18.822	-14.457	-14.457	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.809	-0.876	20.476	-11.889	-11.889	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.015	0.004	22.242	0.080	0.080	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.001	-0.006	15.770	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.008	0.007	18.114	-0.341	-0.341	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.085	-0.058	19.724	0.216	0.216	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.030	-0.010	18.524	0.301	0.301	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.040	-0.024	14.884	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.029	0.041	16.442	-0.508	-0.508	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.022	-0.005	17.473	-0.452	-0.452	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.826	-0.930	16.398	-15.789	-15.789	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.851	0.917	11.791	18.096	18.096	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.059	-0.007	13.355	-1.268	-1.268	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.021	-0.010	11.562	0.542	0.542	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.027	0.021	15.304	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.023	-0.016	16.272	-0.390	-0.390	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.038	-0.010	17.212	0.249	0.249	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.019	0.006	17.879	0.163	0.163	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.032	-0.023	19.818	0.702	0.702	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.006	0.005	18.800	-0.224	-0.224	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.017	0.018	22.550	0.364	0.364	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.030	-0.004	22.106	-0.352	-0.352	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.017	0.004	24.128	0.084	0.084	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.874	0.920	20.745	12.608	12.608	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.029	0.010	24.274	0.401	0.401	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.888	-0.926	26.269	-9.870	-9.870	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.087	-0.060	23.478	-0.541	-0.541	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.051	0.029	20.006	0.074	0.074	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.864	-0.912	20.564	-11.818	-11.818	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.056	-0.037	17.665	0.111	0.111	0.000	0.000	0.000	0.000
136	A	137	HIS	0	-0.005	-0.001	21.105	0.076	0.076	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.056	-0.014	21.285	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.014	-0.008	23.408	0.183	0.183	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.044	0.011	25.227	0.430	0.430	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.026	-0.011	24.137	-0.376	-0.376	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.040	0.020	20.074	-0.192	-0.192	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.942	1.009	18.416	12.010	12.010	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.007	-0.005	14.305	0.381	0.381	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.034	-0.007	18.308	0.066	0.066	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.008	0.005	12.801	0.180	0.180	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.058	0.015	17.207	0.690	0.690	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.795	-0.880	16.814	-16.906	-16.906	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.030	-0.020	18.213	0.901	0.901	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.014	0.000	19.423	0.813	0.813	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.020	-0.013	19.695	-0.676	-0.676	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.789	0.846	19.651	14.655	14.655	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.774	-0.844	17.714	-15.881	-15.881	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.007	-0.014	17.182	-0.924	-0.924	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.003	0.011	15.535	-0.567	-0.567	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.900	0.934	11.806	18.285	18.285	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.001	0.008	11.808	-1.266	-1.266	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.707	-0.832	13.523	-18.108	-18.108	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.927	-0.959	9.418	-27.830	-27.830	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.022	0.012	7.544	-2.243	-2.243	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.007	-0.014	9.889	-0.185	-0.185	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.075	-0.040	10.601	0.812	0.812	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.011	0.018	4.010	1.800	1.984	0.000	-0.016	-0.169	0.000
163	A	164	PHE	0	0.025	-0.005	8.353	0.356	0.356	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.790	0.882	11.336	21.055	21.055	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.048	-0.022	8.921	0.952	0.952	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.017	0.019	9.643	0.663	0.663	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.038	-0.009	11.109	1.511	1.511	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.065	-0.033	14.143	1.368	1.368	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.906	-0.961	15.566	-15.241	-15.241	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.012	0.028	14.840	-0.209	-0.209	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.808	0.906	16.849	15.261	15.261	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.019	-0.025	17.806	-0.848	-0.848	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.060	-0.028	19.492	0.848	0.848	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.889	-0.938	21.627	-13.475	-13.475	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.821	-0.913	23.995	-10.827	-10.827	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.004	0.000	19.838	0.182	0.182	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.912	0.976	23.293	10.625	10.625	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.823	0.874	26.416	10.223	10.223	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.042	0.026	23.949	0.173	0.173	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.733	0.838	20.088	13.703	13.703	0.000	0.000	0.000	0.000
181	A	182	TRP	0	0.020	0.000	25.786	0.296	0.296	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.830	-0.909	28.083	-10.367	-10.367	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.884	0.971	23.107	12.898	12.898	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.003	-0.004	27.838	0.229	0.229	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.001	0.006	30.399	0.289	0.289	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.033	0.018	29.054	0.100	0.100	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.050	-0.047	27.858	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.025	0.013	30.948	0.108	0.108	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.003	0.003	33.941	0.189	0.189	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.048	0.021	33.671	0.234	0.234	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.021	-0.001	29.652	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.051	0.028	33.318	0.057	0.057	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.017	-0.024	36.431	0.183	0.183	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.056	-0.009	35.538	0.131	0.131	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.027	0.019	34.557	0.088	0.088	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.036	-0.012	36.584	0.148	0.148	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.036	-0.035	40.078	0.186	0.186	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.054	-0.012	38.860	0.142	0.142	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.039	-0.018	39.398	0.229	0.229	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.094	0.060	36.883	-0.105	-0.105	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.012	-0.005	34.655	0.211	0.211	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.008	-0.022	37.753	0.089	0.089	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.003	-0.004	40.446	0.228	0.228	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.056	-0.022	40.057	0.205	0.205	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.013	-0.015	38.145	0.149	0.149	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.004	0.019	42.493	0.117	0.117	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.944	0.980	45.692	6.603	6.603	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.815	-0.902	47.067	-6.265	-6.265	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.034	-0.044	48.215	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.008	0.006	44.797	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.834	0.879	42.131	7.179	7.179	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.915	0.961	43.978	6.129	6.129	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.044	-0.019	43.553	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.040	0.017	38.977	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.868	0.912	40.628	6.965	6.965	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.025	-0.005	42.080	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.004	-0.011	38.048	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.024	-0.001	35.652	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.015	0.013	38.242	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.773	-0.863	40.547	-7.277	-7.277	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.023	-0.008	33.839	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.019	0.010	35.842	-0.193	-0.193	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.029	-0.010	37.282	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.001	-0.008	36.907	0.011	0.011	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.007	-0.003	33.164	-0.134	-0.134	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.002	-0.016	34.444	-0.319	-0.319	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.005	0.009	36.628	0.020	0.020	0.000	0.000	0.000	0.000
228	A	229	GLN	0	-0.034	-0.009	32.027	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.009	-0.015	32.370	-0.299	-0.299	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.033	-0.010	30.439	-0.333	-0.333	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.004	0.002	29.873	0.286	0.286	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.043	-0.033	31.220	0.300	0.300	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.047	0.028	33.088	-0.162	-0.162	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.015	0.009	31.611	-0.085	-0.085	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.012	0.012	35.121	0.211	0.211	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.864	-0.949	37.799	-7.710	-7.710	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.021	-0.004	40.281	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.030	-0.001	30.540	-0.095	-0.095	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.039	-0.033	36.149	-0.131	-0.131	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.824	-0.913	38.465	-7.418	-7.418	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.844	-0.914	34.793	-8.657	-8.657	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.035	-0.024	30.040	-0.183	-0.183	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.066	-0.012	35.017	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.912	-0.959	38.106	-7.715	-7.715	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.046	-0.021	28.493	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.024	-0.041	33.869	-0.268	-0.268	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.769	-0.849	35.334	-7.637	-7.637	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.057	-0.024	34.469	0.070	0.070	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.066	-0.014	30.245	-0.180	-0.180	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.012	0.016	34.200	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.939	-0.958	37.163	-7.630	-7.630	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.018	0.003	27.873	-0.204	-0.204	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.884	0.916	33.024	8.682	8.682	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.026	-0.009	30.576	-0.337	-0.337	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.007	-0.009	26.559	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.030	-0.013	28.623	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.807	-0.922	31.164	-8.188	-8.188	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.019	0.016	28.879	0.136	0.136	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.818	-0.908	27.857	-10.649	-10.649	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.879	0.946	30.756	7.857	7.857	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.863	-0.908	34.122	-8.293	-8.293	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.881	-0.920	28.723	-10.269	-10.269	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.009	0.014	32.784	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.686	0.823	27.251	10.414	10.414	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.004	-0.004	28.810	0.114	0.114	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.074	0.030	29.657	-0.351	-0.351	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.779	-0.878	24.905	-11.821	-11.821	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.036	0.012	29.192	-0.136	-0.136	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.030	0.020	29.398	0.067	0.067	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.050	0.037	26.383	0.095	0.095	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.030	-0.025	27.432	-0.120	-0.120	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.006	0.002	30.173	0.127	0.127	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.817	0.869	33.679	7.871	7.871	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.013	-0.004	28.780	0.129	0.129	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.030	-0.019	30.603	0.098	0.098	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.007	0.008	33.050	0.141	0.141	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.001	0.002	34.331	0.185	0.185	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.100	-0.083	27.928	0.193	0.193	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.034	0.016	34.527	0.070	0.070	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.013	-0.007	37.466	0.186	0.186	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.747	0.869	32.620	9.007	9.007	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.847	-0.905	37.083	-8.096	-8.096	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.025	-0.005	40.036	0.143	0.143	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.057	-0.030	39.005	0.172	0.172	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.019	-0.007	42.001	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.012	-0.008	36.651	-0.094	-0.094	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.010	-0.002	42.353	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.861	0.914	42.899	6.893	6.893	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.021	0.007	36.998	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.793	-0.885	39.779	-7.560	-7.560	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.057	-0.005	41.805	0.024	0.024	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.032	-0.011	38.312	0.024	0.024	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.006	0.005	37.799	-0.087	-0.087	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.008	-0.019	38.866	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.034	-0.030	41.881	0.080	0.080	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.032	-0.005	35.550	0.021	0.021	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.847	-0.924	37.412	-7.991	-7.991	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.073	-0.032	38.808	0.177	0.177	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.042	-0.009	40.857	0.086	0.086	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.049	-0.023	36.375	-0.095	-0.095	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.050	0.017	37.657	-0.193	-0.193	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.997	-0.975	39.812	-7.100	-7.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)