FMO DATABASE

FMODB ID: KGY63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4316200.86549
FMO2-HF: Nuclear repulsion	4199953.415439
FMO2-HF: Total energy	-116247.450052
FMO2-MP2: Total energy	-116585.696696

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.
-275.497	-264.699	23.112	-15.081	-18.827	-0.087

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 : 0.951 / q_NPA : 0.979

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	0.074	0.039	3.803	2.809	4.475	-0.017	-0.805	-0.845	0.002
4	A	5	ILE	0	-0.075	-0.027	6.842	0.601	0.601	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.071	0.022	10.074	1.399	1.399	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.033	-0.005	13.240	0.429	0.429	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.031	0.004	15.038	0.712	0.712	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.005	0.007	16.294	0.790	0.790	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.018	-0.027	18.070	-0.484	-0.484	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.038	0.029	15.529	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.015	0.001	13.693	-0.895	-0.895	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.004	0.005	12.584	-1.412	-1.412	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.036	0.022	13.545	-1.188	-1.188	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.025	-0.029	11.653	-0.322	-0.322	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.042	0.028	8.949	-1.919	-1.919	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	-0.009	9.255	-1.965	-1.965	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.031	-0.018	11.737	-0.537	-0.537	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.007	0.004	6.046	-0.815	-0.815	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.038	0.018	6.635	-3.692	-3.692	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.882	0.962	7.703	20.281	20.281	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.069	-0.033	8.155	0.895	0.895	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.023	0.004	5.785	-1.640	-1.640	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.882	-0.949	1.799	-89.461	-86.990	6.565	-4.124	-4.912	-0.035
24	A	25	ASP	-1	-0.923	-0.971	1.695	-32.374	-34.462	10.495	-3.708	-4.698	0.007
25	A	26	VAL	0	0.000	0.002	2.246	-4.045	-2.010	2.689	-2.292	-2.432	-0.040
26	A	27	HIS	0	-0.018	-0.009	2.641	2.251	3.261	0.538	-0.585	-0.963	0.004
27	A	28	PHE	0	-0.002	-0.013	6.745	0.644	0.644	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.024	0.018	10.277	0.754	0.754	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.046	-0.011	12.829	0.531	0.531	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.969	0.974	16.032	12.117	12.117	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.903	0.939	19.527	10.874	10.874	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.837	-0.926	19.790	-12.906	-12.906	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.006	0.010	15.372	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.929	-0.978	18.801	-11.447	-11.447	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.016	-0.005	21.567	0.074	0.074	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.011	-0.014	15.683	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.013	-0.001	17.062	-0.577	-0.577	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.045	-0.007	18.053	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.037	-0.032	20.969	0.061	0.061	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.030	0.056	17.021	-0.321	-0.321	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.053	-0.030	14.145	0.679	0.679	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.932	0.957	18.164	11.706	11.706	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.015	-0.006	16.368	0.098	0.098	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.011	0.002	19.725	0.027	0.027	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.018	-0.025	20.654	-0.454	-0.454	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.017	0.024	23.060	0.351	0.351	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.074	-0.039	20.477	0.794	0.794	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.001	0.006	21.651	-0.454	-0.454	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.808	-0.907	21.273	-12.914	-12.914	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.065	-0.040	14.343	-0.299	-0.299	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.005	-0.003	18.986	0.358	0.358	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.029	-0.004	12.430	-0.474	-0.474	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.014	-0.009	15.814	0.445	0.445	0.000	0.000	0.000	0.000
54	A	55	HIS	0	0.048	0.024	11.277	1.453	1.453	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.009	-0.005	11.564	-1.279	-1.279	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.892	0.962	5.986	31.383	31.383	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.011	0.016	9.818	-0.711	-0.711	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.001	0.000	8.560	-0.279	-0.279	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.930	0.956	13.464	12.926	12.926	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.011	0.009	15.578	0.521	0.521	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.036	0.012	12.549	-0.722	-0.722	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.904	-0.974	12.103	-14.912	-14.912	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.955	-0.984	13.339	-14.957	-14.957	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.077	-0.026	7.176	-0.436	-0.436	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.015	0.023	8.380	-0.863	-0.863	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.000	-0.014	7.681	-0.703	-0.703	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.021	0.007	3.646	-2.580	-1.779	0.044	-0.240	-0.604	0.000
68	A	69	ASP	-1	-0.888	-0.928	2.302	-57.179	-53.153	2.779	-3.026	-3.780	-0.026
69	A	70	LEU	0	-0.047	-0.034	3.775	4.170	4.791	0.003	-0.243	-0.380	0.001
70	A	71	VAL	0	0.006	0.007	5.514	-0.512	-0.576	-0.001	-0.007	0.073	0.000
71	A	72	LEU	0	0.024	0.009	8.020	1.609	1.609	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.010	0.006	10.481	0.906	0.906	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.020	-0.033	13.917	0.277	0.277	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.063	-0.032	16.019	0.737	0.737	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.959	0.996	18.775	12.150	12.150	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.001	-0.024	22.430	0.206	0.206	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.007	0.001	23.890	0.116	0.116	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.066	-0.032	22.022	0.292	0.292	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.067	0.016	21.563	-0.650	-0.650	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.030	-0.005	22.439	-0.225	-0.225	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.901	0.953	20.927	11.826	11.826	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.004	-0.036	18.046	-0.380	-0.380	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.963	-0.978	17.302	-12.662	-12.662	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.889	-0.959	17.728	-12.610	-12.610	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.048	-0.030	15.763	-0.354	-0.354	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.008	0.004	11.875	-0.813	-0.813	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.974	0.993	12.364	13.001	13.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.013	-0.010	12.905	-0.285	-0.285	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.014	0.004	8.269	-0.450	-0.450	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.099	-0.041	8.170	-1.769	-1.769	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.835	-0.912	8.764	-17.392	-17.392	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-1.029	-1.031	10.594	-17.728	-17.728	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.019	0.011	10.054	-0.681	-0.681	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.052	-0.010	6.737	-0.931	-0.931	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.006	-0.012	7.523	4.422	4.422	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.014	-0.015	8.724	-1.599	-1.599	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.000	0.012	10.034	1.026	1.026	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.001	0.008	12.110	0.089	0.089	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.011	-0.010	13.189	0.257	0.257	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.024	0.012	16.830	0.567	0.567	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.021	0.012	19.826	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.005	0.006	23.452	0.147	0.147	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.016	0.001	24.607	-0.407	-0.407	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.010	0.012	25.288	0.049	0.049	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.002	-0.007	20.230	0.183	0.183	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.823	-0.926	18.676	-14.352	-14.352	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.853	-0.939	20.095	-12.105	-12.105	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.025	0.008	21.941	0.129	0.129	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.023	0.006	15.904	0.035	0.035	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.001	0.009	18.165	-0.386	-0.386	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.078	-0.053	19.912	0.242	0.242	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.080	-0.035	18.817	0.185	0.185	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.042	-0.029	15.313	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.059	0.032	17.460	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.026	0.001	17.189	-0.653	-0.653	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.893	-0.943	16.694	-14.778	-14.778	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.896	0.967	11.660	17.501	17.501	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.068	-0.008	12.811	-1.327	-1.327	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.012	0.002	11.044	0.449	0.449	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.018	0.007	14.648	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.033	0.002	15.962	-0.272	-0.272	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.035	-0.004	16.870	0.367	0.367	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.055	0.025	17.543	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.052	-0.036	19.597	0.708	0.708	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.015	-0.001	18.131	-0.252	-0.252	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.018	0.022	22.161	0.418	0.418	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.023	-0.008	21.661	-0.387	-0.387	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.021	0.039	23.626	0.054	0.054	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.924	0.931	21.271	12.376	12.376	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.051	-0.031	23.757	0.363	0.363	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.818	-0.896	24.732	-9.664	-9.664	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.119	-0.067	23.158	-0.337	-0.337	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.052	0.038	19.652	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.908	-0.947	20.657	-11.843	-11.843	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.064	-0.043	17.348	0.189	0.189	0.000	0.000	0.000	0.000
136	A	137	HIS	0	0.029	0.024	20.746	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.087	-0.056	20.392	-0.133	-0.133	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.023	-0.006	22.516	0.144	0.144	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.037	0.013	24.271	0.436	0.436	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.036	-0.020	23.333	-0.352	-0.352	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.058	0.036	19.316	-0.337	-0.337	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.956	1.014	17.926	11.988	11.988	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.009	-0.002	13.955	0.442	0.442	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.034	-0.016	17.762	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.013	-0.003	12.210	0.236	0.236	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.050	0.012	16.491	0.494	0.494	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.842	-0.930	16.447	-16.960	-16.960	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.039	-0.020	17.723	0.886	0.886	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.007	-0.009	19.071	0.780	0.780	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.031	-0.001	19.377	-0.624	-0.624	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.883	0.943	19.645	13.416	13.416	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.862	-0.921	16.824	-16.966	-16.966	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.008	-0.020	17.265	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.053	0.033	14.500	-0.712	-0.712	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.977	0.974	11.350	17.745	17.745	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.000	0.004	11.100	-1.615	-1.615	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.946	-0.997	13.019	-18.213	-18.213	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.969	-0.983	8.472	-29.577	-29.577	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.005	0.003	6.937	-2.684	-2.684	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.004	-0.010	9.226	-0.278	-0.278	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.066	-0.038	10.558	0.633	0.633	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.017	0.017	3.253	1.530	1.850	0.017	-0.051	-0.286	0.000
163	A	164	PHE	0	0.022	-0.004	8.288	-0.268	-0.268	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.881	0.940	10.705	20.682	20.682	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.047	-0.019	9.383	0.615	0.615	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.010	0.015	9.120	0.449	0.449	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.049	-0.019	10.968	1.391	1.391	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.051	-0.022	12.916	1.498	1.498	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.944	-0.971	15.149	-15.265	-15.265	0.000	0.000	0.000	0.000
170	A	171	CYS	0	0.007	0.014	14.300	0.139	0.139	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.917	0.962	16.427	14.792	14.792	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.011	-0.015	16.356	-1.055	-1.055	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.059	-0.025	18.698	0.816	0.816	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.829	-0.904	20.650	-13.563	-13.563	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.889	-0.962	23.178	-10.717	-10.717	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.017	-0.001	19.428	0.143	0.143	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.959	0.977	22.728	10.648	10.648	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.857	0.929	25.717	10.210	10.210	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.057	0.035	23.289	0.221	0.221	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.800	0.902	19.245	13.977	13.977	0.000	0.000	0.000	0.000
181	A	182	TRP	0	0.012	-0.009	25.397	0.284	0.284	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.879	-0.936	27.090	-10.642	-10.642	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.893	0.962	22.802	12.713	12.713	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.010	-0.007	27.661	0.151	0.151	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.001	0.007	30.161	0.318	0.318	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.015	-0.006	29.234	0.091	0.091	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.004	-0.046	26.296	0.173	0.173	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.002	0.018	30.562	0.126	0.126	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.015	-0.002	33.706	0.188	0.188	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.032	0.009	33.063	0.208	0.208	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.038	0.001	29.089	-0.143	-0.143	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.042	0.029	32.528	0.040	0.040	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.025	-0.028	35.719	0.171	0.171	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.041	0.001	35.012	0.182	0.182	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.061	0.044	34.205	0.087	0.087	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.026	0.001	36.219	0.148	0.148	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.066	-0.050	39.659	0.193	0.193	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.033	-0.007	38.507	0.024	0.024	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.057	-0.018	39.026	0.133	0.133	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.095	0.051	36.438	-0.140	-0.140	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.010	-0.013	33.891	0.216	0.216	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.047	0.021	37.104	0.025	0.025	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.024	-0.005	39.800	0.217	0.217	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	0.004	38.791	0.196	0.196	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.013	-0.018	37.715	0.150	0.150	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.005	0.023	41.959	0.111	0.111	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.957	0.980	45.167	6.507	6.507	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.798	-0.899	46.620	-6.261	-6.261	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.060	-0.057	48.002	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.002	0.000	44.376	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.945	0.981	41.781	7.178	7.178	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.915	0.962	43.665	6.131	6.131	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.024	-0.012	43.102	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.037	0.025	38.573	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.976	0.986	40.278	6.816	6.816	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.012	0.008	41.669	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.001	-0.017	37.834	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	219	MET	0	-0.029	-0.005	35.171	-0.083	-0.083	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.014	-0.003	37.796	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.799	-0.878	40.080	-7.256	-7.256	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.007	-0.004	33.493	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.035	0.019	35.350	-0.182	-0.182	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.019	-0.001	36.613	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.003	0.000	36.677	0.044	0.044	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.017	0.002	32.734	-0.160	-0.160	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.005	-0.035	33.982	-0.331	-0.331	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.044	0.000	36.374	0.046	0.046	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.000	-0.011	31.739	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.034	-0.016	32.234	-0.257	-0.257	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.038	-0.022	30.117	-0.340	-0.340	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.007	0.019	29.668	0.282	0.282	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.041	-0.023	30.249	0.349	0.349	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.064	0.020	32.575	-0.143	-0.143	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.027	-0.008	31.192	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.011	0.024	34.676	0.220	0.220	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.905	-0.970	36.968	-7.653	-7.653	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.010	0.011	39.540	0.077	0.077	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.055	0.008	29.694	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.038	-0.031	35.526	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.920	-0.967	37.821	-7.546	-7.546	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.822	-0.907	34.500	-8.597	-8.597	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.055	-0.025	30.000	-0.285	-0.285	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.105	-0.026	34.790	0.035	0.035	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.924	-0.963	37.618	-7.858	-7.858	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.051	0.000	28.227	-0.146	-0.146	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.044	-0.080	33.335	-0.237	-0.237	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.905	-0.953	34.678	-7.710	-7.710	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.048	-0.001	33.878	0.137	0.137	0.000	0.000	0.000	0.000
249	A	250	MET	0	-0.074	-0.029	29.418	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.001	0.008	33.742	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.968	-0.987	36.464	-7.853	-7.853	0.000	0.000	0.000	0.000
252	A	253	TYR	0	0.008	0.002	27.487	-0.236	-0.236	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.963	0.976	32.350	8.536	8.536	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.027	-0.012	29.718	-0.342	-0.342	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.033	-0.017	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	MET	0	0.020	0.011	28.003	0.037	0.037	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.836	-0.931	30.597	-8.271	-8.271	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.002	0.010	28.666	0.158	0.158	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.879	-0.944	27.737	-10.624	-10.624	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.868	0.926	30.580	7.893	7.893	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.934	-0.973	33.928	-8.340	-8.340	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.950	-0.969	28.969	-10.110	-10.110	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.012	0.011	33.106	0.022	0.022	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.750	0.884	26.450	10.487	10.487	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.002	-0.008	28.844	0.092	0.092	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.075	0.028	29.600	-0.312	-0.312	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.868	-0.926	24.483	-11.847	-11.847	0.000	0.000	0.000	0.000
268	A	269	ILE	0	0.047	0.023	28.911	-0.128	-0.128	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.029	0.009	29.604	0.044	0.044	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.048	0.032	26.277	0.129	0.129	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.003	-0.010	27.477	-0.086	-0.086	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.026	0.000	29.838	0.134	0.134	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.857	0.904	33.251	7.907	7.907	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.002	0.002	28.528	0.130	0.130	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.009	-0.001	30.473	0.104	0.104	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.002	0.000	32.714	0.151	0.151	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.016	0.000	33.748	0.203	0.203	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.063	-0.044	27.900	0.145	0.145	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.049	0.031	34.295	0.067	0.067	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.003	-0.001	37.343	0.194	0.194	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.863	0.939	31.462	9.109	9.109	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.920	-0.956	36.248	-8.130	-8.130	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.055	-0.008	39.582	0.167	0.167	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.037	-0.023	39.261	0.117	0.117	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.042	-0.020	42.043	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	287	MET	0	0.009	0.000	36.174	-0.088	-0.088	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.022	0.008	42.111	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.853	0.912	42.596	6.895	6.895	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.021	0.016	36.509	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.894	-0.946	39.351	-7.187	-7.187	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.025	0.023	41.385	0.020	0.020	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.037	-0.011	37.919	0.011	0.011	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.026	0.005	37.345	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.008	-0.037	38.336	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.045	-0.033	41.371	0.062	0.062	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.042	-0.008	35.506	0.013	0.013	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.828	-0.898	37.512	-7.979	-7.979	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.081	-0.045	39.031	0.140	0.140	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.035	-0.013	40.348	0.095	0.095	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.062	-0.027	36.282	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.043	0.026	38.191	-0.155	-0.155	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-1.024	-1.000	40.717	-7.191	-7.191	0.000	0.000	0.000	0.000

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