FMO DATABASE

FMODB ID: 4J24N

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4320031.236913
FMO2-HF: Nuclear repulsion	4203782.014939
FMO2-HF: Total energy	-116249.221974
FMO2-MP2: Total energy	-116587.584271

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.
-300.965	-296.603	36.204	-18.349	-22.215	-0.179

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 : 0.859 / q_NPA : 0.929

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	0.072	0.038	3.830	2.800	4.475	-0.018	-0.814	-0.843	0.002
4	A	5	ILE	0	-0.071	-0.026	6.862	0.569	0.569	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.075	0.025	10.092	1.399	1.399	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.040	-0.001	13.240	0.421	0.421	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.027	0.003	15.064	0.732	0.732	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.003	0.002	16.313	0.804	0.804	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.002	-0.021	18.076	-0.491	-0.491	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.041	0.029	15.712	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.017	0.004	13.729	-0.898	-0.898	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.010	0.006	12.598	-1.409	-1.409	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.019	0.009	13.535	-1.286	-1.286	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.030	-0.019	11.746	-0.318	-0.318	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.042	0.028	8.958	-1.939	-1.939	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	-0.012	9.230	-1.961	-1.961	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.021	-0.019	11.730	-0.510	-0.510	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.000	0.009	6.367	-0.968	-0.968	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.024	0.004	6.781	-3.052	-3.052	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.890	0.970	7.795	20.595	20.595	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.024	-0.011	7.227	3.020	3.020	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.049	-0.013	6.216	-2.281	-2.281	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.829	-0.904	1.689	-117.810	-123.333	22.213	-8.569	-8.122	-0.104
24	A	25	ASP	-1	-0.842	-0.917	1.942	-30.448	-30.554	5.857	-1.955	-3.796	0.000
25	A	26	VAL	0	-0.005	0.002	2.258	-3.729	-2.006	2.601	-1.901	-2.422	-0.038
26	A	27	HIS	0	0.019	0.022	2.853	2.703	3.650	0.267	-0.437	-0.776	0.003
27	A	28	PHE	0	-0.003	-0.015	6.769	0.558	0.558	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.029	0.019	10.299	0.731	0.731	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.051	-0.008	12.853	0.551	0.551	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.980	0.971	16.056	12.035	12.035	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.913	0.952	19.551	10.799	10.799	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.813	-0.926	20.335	-12.791	-12.791	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.019	0.024	15.548	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.780	-0.900	18.823	-12.259	-12.259	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.044	-0.011	21.589	0.097	0.097	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.005	-0.010	15.572	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.013	0.003	17.077	-0.556	-0.556	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.045	-0.008	18.073	0.027	0.027	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.056	-0.037	20.970	0.221	0.221	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.042	0.059	17.036	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.061	-0.036	14.104	0.692	0.692	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.855	0.911	18.096	11.319	11.319	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.025	-0.014	16.282	0.121	0.121	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.004	0.009	19.691	0.057	0.057	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.012	-0.032	20.715	-0.440	-0.440	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.009	0.016	23.068	0.368	0.368	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.078	-0.041	20.532	0.798	0.798	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.006	0.009	21.819	-0.456	-0.456	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.823	-0.912	21.529	-12.864	-12.864	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.061	-0.038	14.426	-0.301	-0.301	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.014	-0.001	19.067	0.317	0.317	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.035	-0.001	12.591	-0.434	-0.434	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.014	-0.014	16.337	0.405	0.405	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.039	0.021	11.508	1.314	1.314	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.003	-0.005	11.618	-1.194	-1.194	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.803	0.883	5.423	32.279	32.279	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.004	0.008	9.839	-0.739	-0.739	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.010	-0.005	8.599	-0.296	-0.296	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.802	0.865	13.489	12.817	12.817	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.052	-0.010	15.616	0.534	0.534	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.033	0.015	12.551	-0.702	-0.702	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.878	-0.967	12.103	-14.926	-14.926	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.893	-0.944	13.253	-15.116	-15.116	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.079	-0.029	7.258	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.014	0.024	8.380	-0.877	-0.877	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.004	-0.016	7.681	-0.728	-0.728	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.017	0.009	3.641	-2.718	-1.819	0.079	-0.282	-0.696	0.000
68	A	69	ASP	-1	-0.881	-0.923	2.428	-60.424	-56.515	5.192	-4.098	-5.003	-0.043
69	A	70	LEU	0	-0.048	-0.034	3.793	4.398	4.986	0.002	-0.237	-0.354	0.001
70	A	71	VAL	0	0.009	0.009	5.514	-0.604	-0.669	-0.001	-0.007	0.074	0.000
71	A	72	LEU	0	0.015	0.013	7.612	1.595	1.595	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.006	0.002	10.558	0.907	0.907	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.018	-0.035	13.917	0.264	0.264	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.066	-0.030	16.073	0.734	0.734	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.851	0.938	18.775	11.548	11.548	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.007	-0.035	22.477	0.212	0.212	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.021	-0.006	23.890	0.121	0.121	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.063	-0.031	22.049	0.299	0.299	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.064	0.022	21.680	-0.652	-0.652	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.024	-0.001	22.453	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.798	0.884	21.014	11.964	11.964	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.009	-0.024	18.112	-0.314	-0.314	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.852	-0.910	17.314	-13.184	-13.184	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.800	-0.900	17.738	-12.424	-12.424	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.051	-0.025	15.768	-0.312	-0.312	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.007	0.004	12.015	-0.795	-0.795	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.895	0.938	12.374	12.719	12.719	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.025	-0.013	12.907	-0.279	-0.279	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.016	0.002	8.311	-0.469	-0.469	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.090	-0.039	8.179	-1.814	-1.814	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.820	-0.895	8.773	-17.483	-17.483	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-1.011	-1.019	10.601	-17.300	-17.300	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.006	0.004	10.064	-0.708	-0.708	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.063	-0.024	6.758	-0.923	-0.923	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.012	-0.017	7.802	4.500	4.500	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.003	-0.008	8.835	-1.630	-1.630	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.010	0.012	10.281	1.002	1.002	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.017	0.001	12.190	0.147	0.147	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.009	-0.003	12.760	0.184	0.184	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.046	0.002	16.921	0.335	0.335	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.013	-0.011	19.906	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.017	0.007	23.536	0.145	0.145	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.018	0.003	24.676	-0.429	-0.429	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.018	0.013	25.380	0.041	0.041	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.010	-0.009	20.282	0.046	0.046	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.754	-0.875	18.636	-14.519	-14.519	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.799	-0.886	20.199	-11.886	-11.886	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.028	0.001	21.995	0.128	0.128	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.031	0.010	16.031	0.026	0.026	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.005	0.008	18.182	-0.381	-0.381	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.078	-0.048	19.930	0.242	0.242	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.081	-0.035	18.873	0.218	0.218	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.044	-0.033	15.324	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.058	0.040	17.475	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.020	-0.002	17.207	-0.635	-0.635	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.897	-0.956	16.590	-14.965	-14.965	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.891	0.954	12.022	17.332	17.332	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.077	-0.016	12.921	-1.313	-1.313	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.001	-0.001	10.949	0.369	0.369	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.017	0.005	14.733	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.017	-0.004	16.195	-0.317	-0.317	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.036	-0.008	17.074	0.384	0.384	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.049	0.026	17.628	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.033	-0.024	19.688	0.706	0.706	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.005	-0.006	18.335	-0.269	-0.269	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.013	0.026	22.220	0.420	0.420	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.035	-0.002	21.680	-0.373	-0.373	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.013	0.031	23.652	0.019	0.019	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.881	0.916	20.762	12.764	12.764	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.053	-0.027	23.753	0.370	0.370	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.817	-0.906	24.718	-9.621	-9.621	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.137	-0.068	23.171	-0.341	-0.341	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.062	0.042	19.671	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.848	-0.909	20.673	-11.869	-11.869	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.053	-0.036	17.309	0.208	0.208	0.000	0.000	0.000	0.000
136	A	137	HIS	0	0.031	0.023	20.727	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.076	-0.026	20.414	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.020	-0.005	22.529	0.151	0.151	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.036	0.011	24.307	0.433	0.433	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.036	-0.022	23.424	-0.346	-0.346	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.064	0.036	19.498	-0.327	-0.327	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.951	1.009	18.052	12.006	12.006	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.001	-0.008	14.010	0.439	0.439	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.042	-0.019	17.895	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.003	0.005	12.579	0.206	0.206	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.045	0.006	16.782	0.490	0.490	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.764	-0.875	16.471	-16.987	-16.987	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.053	-0.026	17.803	0.904	0.904	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.000	0.001	19.178	0.768	0.768	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.023	-0.004	19.469	-0.652	-0.652	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.804	0.906	19.656	14.118	14.118	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.803	-0.891	17.188	-16.393	-16.393	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.019	-0.013	17.629	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.020	0.021	14.837	-0.674	-0.674	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.927	0.945	11.754	17.533	17.533	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.030	0.014	11.488	-1.500	-1.500	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.806	-0.908	13.315	-18.539	-18.539	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.957	-0.973	8.772	-28.469	-28.469	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.008	0.004	7.321	-2.789	-2.789	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.001	-0.005	9.493	-0.421	-0.421	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.064	-0.038	10.593	0.591	0.591	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.012	0.016	3.420	1.907	2.222	0.012	-0.049	-0.277	0.000
163	A	164	PHE	0	0.017	-0.006	8.239	-0.370	-0.370	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.818	0.900	10.781	20.997	20.997	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.057	-0.025	8.761	0.692	0.692	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.004	0.016	9.071	0.424	0.424	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.051	-0.020	10.800	1.468	1.468	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.051	-0.023	13.456	1.516	1.516	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.926	-0.967	15.342	-15.372	-15.372	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.001	0.011	14.511	0.141	0.141	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.854	0.944	16.509	15.253	15.253	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.003	-0.038	17.158	-0.946	-0.946	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.062	-0.030	18.950	0.845	0.845	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.847	-0.918	20.993	-13.468	-13.468	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.862	-0.942	23.538	-10.768	-10.768	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.004	0.005	19.368	0.154	0.154	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.939	0.974	22.870	10.458	10.458	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.818	0.884	25.790	10.165	10.165	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.056	0.032	23.615	0.218	0.218	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.750	0.853	19.508	13.804	13.804	0.000	0.000	0.000	0.000
181	A	182	TRP	0	0.021	-0.008	25.476	0.297	0.297	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.834	-0.906	27.704	-10.457	-10.457	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.876	0.957	22.739	12.843	12.843	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.011	-0.003	27.794	0.152	0.152	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.002	0.005	30.266	0.311	0.311	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.009	0.000	28.781	0.086	0.086	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.023	-0.051	26.948	0.047	0.047	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.007	0.018	30.647	0.124	0.124	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.006	0.000	33.793	0.190	0.190	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.045	0.017	33.076	0.225	0.225	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.018	-0.010	28.852	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.043	0.029	32.595	0.043	0.043	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.021	-0.028	35.789	0.172	0.172	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.040	0.000	35.127	0.155	0.155	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.044	0.032	34.246	0.087	0.087	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.022	-0.011	36.269	0.146	0.146	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.060	-0.045	39.712	0.192	0.192	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.055	-0.020	38.545	0.083	0.083	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.059	-0.016	39.104	0.200	0.200	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.116	0.066	36.487	-0.146	-0.146	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.004	-0.021	34.009	0.210	0.210	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.004	-0.010	37.161	0.040	0.040	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.009	-0.001	39.855	0.222	0.222	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.034	-0.013	39.461	0.197	0.197	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.015	-0.011	37.695	0.150	0.150	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.003	0.020	42.027	0.112	0.112	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.951	0.977	45.230	6.549	6.549	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.798	-0.905	46.693	-6.270	-6.270	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.046	-0.048	48.083	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.014	-0.005	44.409	0.004	0.004	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.864	0.919	41.769	7.241	7.241	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.922	0.966	43.752	6.116	6.116	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.035	-0.016	43.133	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.041	0.024	38.647	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.902	0.937	40.371	6.960	6.960	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.017	0.005	41.886	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.006	-0.020	37.902	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.027	-0.007	35.444	-0.071	-0.071	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.016	-0.001	38.032	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.789	-0.870	40.209	-7.249	-7.249	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.012	-0.008	33.577	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.035	0.019	35.412	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.020	0.000	36.794	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.005	-0.007	36.748	0.046	0.046	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.019	-0.008	32.811	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.000	-0.035	34.054	-0.318	-0.318	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.050	-0.003	36.443	0.047	0.047	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.000	-0.007	31.741	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.026	-0.015	32.319	-0.256	-0.256	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.036	-0.015	30.189	-0.324	-0.324	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.001	0.015	29.899	0.279	0.279	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.028	-0.022	30.564	0.333	0.333	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.057	0.025	32.908	-0.147	-0.147	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.022	0.005	31.305	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.013	0.022	34.969	0.221	0.221	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.874	-0.958	37.219	-7.713	-7.713	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.020	-0.006	39.784	0.087	0.087	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.018	-0.012	30.235	-0.128	-0.128	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.038	-0.026	35.710	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.852	-0.929	37.981	-7.506	-7.506	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.808	-0.897	34.517	-8.680	-8.680	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.058	-0.037	29.828	-0.267	-0.267	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.119	-0.043	34.925	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.908	-0.957	37.819	-7.792	-7.792	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.051	-0.004	28.257	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.020	-0.046	33.761	-0.252	-0.252	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.782	-0.871	34.752	-7.698	-7.698	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.076	-0.019	34.087	0.153	0.153	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.065	-0.018	29.549	-0.186	-0.186	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.003	0.004	33.797	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.923	-0.956	36.487	-7.697	-7.697	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.024	0.003	27.211	-0.209	-0.209	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.900	0.924	32.385	8.651	8.651	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.036	-0.012	29.760	-0.335	-0.335	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.002	-0.005	25.960	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	MET	0	-0.011	-0.004	28.048	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.825	-0.928	30.646	-8.298	-8.298	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.003	0.013	28.696	0.147	0.147	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.819	-0.910	27.653	-10.656	-10.656	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.908	0.964	30.608	7.841	7.841	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.859	-0.911	33.919	-8.345	-8.345	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.873	-0.908	28.842	-10.172	-10.172	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.004	0.015	33.114	0.021	0.021	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.670	0.815	26.940	10.391	10.391	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.001	-0.008	28.970	0.085	0.085	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.071	0.031	29.636	-0.327	-0.327	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.805	-0.890	24.456	-11.855	-11.855	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.050	0.020	28.971	-0.128	-0.128	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.036	0.016	29.593	0.041	0.041	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.043	0.034	26.326	0.123	0.123	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.006	-0.016	27.368	-0.085	-0.085	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.012	-0.003	29.923	0.124	0.124	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.814	0.883	33.318	7.855	7.855	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.003	-0.006	28.588	0.130	0.130	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.011	-0.001	30.488	0.101	0.101	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.001	0.007	32.791	0.151	0.151	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.016	-0.005	33.910	0.200	0.200	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.094	-0.080	27.711	0.243	0.243	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.048	0.031	34.384	0.063	0.063	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.014	-0.005	37.426	0.196	0.196	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.765	0.880	31.972	8.969	8.969	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.851	-0.908	36.331	-8.149	-8.149	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.048	-0.006	39.673	0.165	0.165	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.029	-0.020	39.002	0.113	0.113	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.047	-0.021	42.122	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.003	-0.005	36.529	-0.104	-0.104	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.020	0.003	42.180	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.863	0.921	42.504	6.887	6.887	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.019	0.011	36.633	-0.049	-0.049	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.845	-0.906	39.436	-7.346	-7.346	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.029	0.004	41.453	0.018	0.018	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.037	-0.010	37.768	0.011	0.011	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.026	0.005	37.468	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.005	-0.017	38.412	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.042	-0.036	41.443	0.063	0.063	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.050	-0.016	35.442	0.008	0.008	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.835	-0.911	37.366	-8.001	-8.001	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.090	-0.043	39.088	0.152	0.152	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.036	-0.011	40.359	0.099	0.099	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.033	-0.012	36.334	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.043	0.028	38.200	-0.170	-0.170	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-1.025	-1.005	40.717	-7.152	-7.152	0.000	0.000	0.000	0.000

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