FMO DATABASE

FMODB ID: VQQK1

Calculation Name: 4HY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HY3

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K273

Base Structure: X-ray

Registration Date: 2023-09-21

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4469085.156325
FMO2-HF: Nuclear repulsion	4344721.249371
FMO2-HF: Total energy	-124363.906955
FMO2-MP2: Total energy	-124726.386429

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.
-262.419	-254.96	29.316	-15.956	-20.818	-0.172

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 : 0.855 / q_NPA : 0.920

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	LEU	0	0.010	0.031	3.884	-7.608	-5.876	-0.007	-0.861	-0.864	0.004
4	A	9	ALA	0	-0.029	-0.022	6.124	4.316	4.316	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.031	0.019	8.468	-1.649	-1.649	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.020	-0.006	10.522	0.715	0.715	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.045	0.020	12.185	0.326	0.326	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.033	0.004	14.437	1.000	1.000	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.849	-0.898	17.265	-15.949	-15.949	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.061	-0.028	20.447	0.241	0.241	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.788	0.882	19.124	13.768	13.768	0.000	0.000	0.000	0.000
12	A	17	SER	0	0.101	0.038	16.919	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.038	0.005	10.151	0.230	0.230	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.837	-0.910	14.236	-20.723	-20.723	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.046	-0.004	16.120	0.714	0.714	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.006	-0.010	15.508	0.684	0.684	0.000	0.000	0.000	0.000
17	A	22	PHE	0	0.014	0.020	11.463	-0.539	-0.539	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.035	0.029	14.791	0.195	0.195	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.880	-0.948	13.579	-19.535	-19.535	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.964	-0.977	12.105	-20.528	-20.528	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.042	0.026	11.118	-2.372	-2.372	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.766	0.845	9.497	22.873	22.873	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.013	0.001	7.733	-4.588	-4.588	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.010	-0.008	6.429	-5.909	-5.909	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.005	0.000	6.025	-5.759	-5.759	0.000	0.000	0.000	0.000
26	A	31	HIS	0	0.045	0.018	3.727	-4.719	-3.917	0.000	-0.411	-0.391	-0.002
27	A	32	SER	0	-0.012	0.009	1.824	-32.839	-34.076	9.323	-4.318	-3.768	-0.052
28	A	33	LYS	1	0.742	0.884	2.006	9.525	10.495	6.486	-3.275	-4.181	-0.042
29	A	34	TYR	0	-0.020	-0.052	2.598	-3.748	0.975	2.510	-2.889	-4.343	-0.028
30	A	35	GLU	-1	-0.880	-0.929	1.987	-83.628	-82.961	10.915	-4.682	-6.900	-0.052
31	A	36	ILE	0	-0.009	0.004	3.271	10.712	10.514	0.089	0.480	-0.371	0.000
32	A	37	VAL	0	-0.012	-0.002	5.863	0.248	0.248	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.858	-0.939	8.546	-23.597	-23.597	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.043	-0.024	11.396	0.324	0.324	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.859	-0.937	14.561	-14.027	-14.027	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.014	-0.002	18.403	-0.230	-0.230	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.902	-0.959	19.818	-12.525	-12.525	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.050	-0.024	20.723	0.590	0.590	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.042	0.028	16.330	-0.673	-0.673	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.028	-0.016	18.160	-0.542	-0.542	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.025	0.024	20.100	0.272	0.272	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.032	-0.011	13.264	-0.480	-0.480	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.001	0.002	14.834	0.718	0.718	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.831	-0.928	15.080	-16.390	-16.390	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.869	-0.925	11.679	-25.875	-25.875	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.005	0.008	10.136	-1.066	-1.066	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.012	-0.009	11.847	-1.139	-1.139	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.017	0.004	14.114	0.035	0.035	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.744	0.834	6.248	34.909	34.909	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.016	0.001	9.050	-2.359	-2.359	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.881	0.945	6.327	30.547	30.547	0.000	0.000	0.000	0.000
52	A	57	TYR	0	-0.011	-0.041	7.779	2.771	2.771	0.000	0.000	0.000	0.000
53	A	58	ILE	0	0.035	0.018	11.955	-1.130	-1.130	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.011	0.012	10.356	1.013	1.013	0.000	0.000	0.000	0.000
55	A	60	GLY	0	0.018	0.002	14.141	-0.278	-0.278	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.035	-0.024	17.450	-0.175	-0.175	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.010	0.026	17.763	0.681	0.681	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.013	0.013	20.954	0.051	0.051	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.050	-0.020	19.414	-0.646	-0.646	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.014	-0.042	23.608	0.376	0.376	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.041	0.013	24.342	-0.502	-0.502	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.828	-0.903	24.822	-11.832	-11.832	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.025	0.006	20.408	-0.372	-0.372	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.006	0.015	19.636	-0.794	-0.794	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.032	-0.017	20.262	-0.473	-0.473	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.794	0.879	19.413	14.835	14.835	0.000	0.000	0.000	0.000
67	A	72	MET	0	0.002	0.026	15.932	-1.173	-1.173	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.024	-0.006	15.322	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.010	0.000	10.904	0.367	0.367	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.048	-0.002	12.609	-0.691	-0.691	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.859	0.904	10.367	21.802	21.802	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.067	-0.066	14.425	0.852	0.852	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.022	0.010	15.094	-1.172	-1.172	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.014	-0.011	13.693	0.831	0.831	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.034	-0.020	17.519	-0.421	-0.421	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.050	0.007	16.878	0.298	0.298	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.774	-0.856	20.099	-11.583	-11.583	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.061	-0.047	23.411	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.099	-0.053	26.025	0.448	0.448	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.045	0.031	25.305	-0.416	-0.416	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.036	0.021	25.015	0.494	0.494	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.030	-0.011	27.436	-0.266	-0.266	0.000	0.000	0.000	0.000
83	A	88	ASN	0	0.003	-0.015	24.210	0.657	0.657	0.000	0.000	0.000	0.000
84	A	89	MET	0	0.022	0.026	22.341	-0.592	-0.592	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.036	-0.002	25.281	0.318	0.318	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.055	-0.001	25.454	-0.487	-0.487	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.855	-0.922	26.837	-10.815	-10.815	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.009	-0.021	24.729	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.028	0.009	20.938	-0.425	-0.425	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.001	-0.001	22.978	-0.339	-0.339	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.078	-0.029	25.333	0.037	0.037	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.814	0.898	17.812	15.362	15.362	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.020	0.007	20.674	-0.468	-0.468	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.081	-0.032	17.569	-0.558	-0.558	0.000	0.000	0.000	0.000
95	A	100	HIS	0	0.054	0.024	17.750	0.836	0.836	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.045	0.047	18.758	-0.926	-0.926	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.036	-0.020	18.116	0.721	0.721	0.000	0.000	0.000	0.000
98	A	103	THR	0	0.016	0.007	20.874	-0.273	-0.273	0.000	0.000	0.000	0.000
99	A	104	THR	0	0.026	-0.030	18.910	0.282	0.282	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.031	0.009	22.210	0.207	0.207	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.015	-0.012	25.065	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.012	0.000	21.975	0.402	0.402	0.000	0.000	0.000	0.000
103	A	108	PHE	0	0.018	0.006	25.064	0.230	0.230	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.039	-0.011	28.521	0.392	0.392	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.756	-0.852	29.741	-9.648	-9.648	0.000	0.000	0.000	0.000
106	A	111	PRO	0	0.012	0.014	28.694	0.289	0.289	0.000	0.000	0.000	0.000
107	A	112	VAL	0	0.050	0.025	31.819	0.335	0.335	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.001	0.007	34.214	0.354	0.354	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.957	-0.978	32.079	-9.381	-9.381	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.011	0.000	35.971	0.286	0.286	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.032	0.020	37.890	0.256	0.256	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.017	-0.018	39.528	0.278	0.278	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.013	0.006	40.260	0.211	0.211	0.000	0.000	0.000	0.000
114	A	119	PHE	0	0.007	-0.013	40.244	0.200	0.200	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.015	0.012	43.813	0.205	0.205	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.035	-0.033	43.369	0.214	0.214	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.008	-0.006	45.735	0.163	0.163	0.000	0.000	0.000	0.000
118	A	123	LEU	0	0.005	0.000	47.567	0.159	0.159	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.034	-0.014	49.524	0.149	0.149	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.832	0.902	50.692	6.155	6.155	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.073	0.062	52.218	0.064	0.064	0.000	0.000	0.000	0.000
122	A	127	ILE	0	-0.027	-0.011	47.078	0.026	0.026	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.001	-0.002	46.890	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.903	-0.956	49.607	-6.077	-6.077	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.002	-0.004	52.925	0.094	0.094	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.941	-0.962	49.648	-6.396	-6.396	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.003	-0.007	50.733	0.052	0.052	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.048	0.024	53.518	0.071	0.071	0.000	0.000	0.000	0.000
129	A	134	PHE	0	-0.047	-0.012	53.866	0.093	0.093	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.115	-0.047	49.944	0.043	0.043	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.996	-0.994	54.736	-5.533	-5.533	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.022	0.003	57.910	0.096	0.096	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.051	-0.050	59.988	0.094	0.094	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.910	-0.970	59.861	-5.333	-5.333	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.011	0.012	60.026	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	141	TRP	0	-0.024	-0.009	58.053	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.004	0.002	59.532	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.063	-0.038	60.335	0.088	0.088	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.891	-0.951	62.321	-4.855	-4.855	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.042	0.023	59.480	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	ASN	0	-0.091	-0.052	57.115	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.024	0.025	59.335	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	148	SER	0	0.000	-0.005	58.300	0.078	0.078	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.047	0.004	55.679	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.805	0.867	53.122	6.053	6.053	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.006	-0.008	52.209	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.030	0.011	46.208	0.059	0.059	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.009	-0.013	49.500	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.041	-0.016	50.412	0.005	0.005	0.000	0.000	0.000	0.000
150	A	155	SER	0	0.043	0.019	50.522	0.103	0.103	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.812	-0.860	51.702	-5.860	-5.860	0.000	0.000	0.000	0.000
152	A	157	ILE	0	-0.001	0.002	45.650	0.016	0.016	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.046	0.030	47.843	0.029	0.029	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.036	-0.016	41.245	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.011	0.009	44.257	0.062	0.062	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.051	0.023	40.693	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.028	-0.043	37.603	0.013	0.013	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.060	0.036	34.787	-0.146	-0.146	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.818	-0.914	29.084	-10.523	-10.523	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.021	0.013	32.594	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.044	0.028	34.460	0.166	0.166	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.869	0.928	31.636	9.920	9.920	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.000	0.007	32.522	0.061	0.061	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.014	0.007	34.423	0.125	0.125	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.832	0.904	38.027	7.839	7.839	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.823	0.889	31.458	9.991	9.991	0.000	0.000	0.000	0.000
167	A	172	VAL	0	0.018	0.023	35.856	0.181	0.181	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.020	0.002	38.322	0.216	0.216	0.000	0.000	0.000	0.000
169	A	174	SER	0	-0.068	-0.033	39.306	0.245	0.245	0.000	0.000	0.000	0.000
170	A	175	GLY	0	-0.008	-0.002	41.721	0.153	0.153	0.000	0.000	0.000	0.000
171	A	176	PHE	0	-0.019	-0.023	42.594	0.190	0.190	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.837	0.909	43.601	7.226	7.226	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.055	0.055	47.686	0.117	0.117	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.817	0.891	48.189	5.912	5.912	0.000	0.000	0.000	0.000
175	A	180	ILE	0	0.011	-0.004	43.644	0.006	0.006	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.806	0.891	46.696	6.037	6.037	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.009	-0.013	42.097	-0.105	-0.105	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.009	0.017	45.260	0.112	0.112	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.782	-0.916	39.696	-8.218	-8.218	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.027	-0.005	41.608	0.111	0.111	0.000	0.000	0.000	0.000
181	A	186	TRP	0	-0.047	-0.028	37.836	0.010	0.010	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.018	0.003	36.382	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.001	-0.009	38.767	0.209	0.209	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.864	0.915	41.654	6.425	6.425	0.000	0.000	0.000	0.000
185	A	190	SER	0	0.062	0.044	40.975	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	191	MET	0	0.054	0.036	34.671	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.017	0.000	39.015	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.845	-0.939	41.298	-6.766	-6.766	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.949	-0.978	38.851	-7.794	-7.794	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.091	-0.054	35.946	-0.321	-0.321	0.000	0.000	0.000	0.000
191	A	196	GLY	0	-0.004	0.013	39.221	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.028	-0.007	41.919	0.066	0.066	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.768	-0.856	44.506	-6.103	-6.103	0.000	0.000	0.000	0.000
194	A	199	PRO	0	-0.029	-0.009	44.923	0.020	0.020	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.051	-0.022	47.062	0.181	0.181	0.000	0.000	0.000	0.000
196	A	201	SER	0	0.010	-0.013	49.084	-0.110	-0.110	0.000	0.000	0.000	0.000
197	A	202	LEU	0	0.000	0.016	48.689	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.779	-0.916	50.729	-6.056	-6.056	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.845	-0.882	52.485	-5.800	-5.800	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.033	-0.020	47.645	0.031	0.031	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.019	0.013	50.821	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	207	THR	0	0.026	0.000	52.742	0.075	0.075	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.756	0.858	54.856	5.754	5.754	0.000	0.000	0.000	0.000
204	A	209	SER	0	-0.017	-0.028	50.941	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.794	-0.869	52.655	-5.751	-5.751	0.000	0.000	0.000	0.000
206	A	211	PHE	0	-0.037	-0.007	47.669	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.020	0.010	48.020	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	PHE	0	0.019	0.010	42.212	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.008	-0.006	42.645	0.035	0.035	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.011	-0.010	37.805	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.001	-0.002	37.394	-0.313	-0.313	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.033	0.032	38.676	0.230	0.230	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.039	-0.014	39.772	-0.172	-0.172	0.000	0.000	0.000	0.000
214	A	219	THR	0	0.018	-0.020	39.109	0.241	0.241	0.000	0.000	0.000	0.000
215	A	220	SER	0	-0.071	-0.033	39.881	0.104	0.104	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.723	-0.817	40.272	-7.085	-7.085	0.000	0.000	0.000	0.000
217	A	222	ASN	0	-0.011	-0.016	41.713	-0.066	-0.066	0.000	0.000	0.000	0.000
218	A	223	LYS	1	0.900	0.963	44.314	6.983	6.983	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.882	0.938	46.702	6.720	6.720	0.000	0.000	0.000	0.000
220	A	225	PHE	0	-0.015	-0.018	44.543	0.101	0.101	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.021	0.001	47.597	0.010	0.010	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.121	0.059	51.397	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.006	-0.012	54.327	0.013	0.013	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.925	-0.960	57.389	-5.586	-5.586	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.074	0.051	53.922	0.023	0.023	0.000	0.000	0.000	0.000
226	A	231	PHE	0	0.019	-0.009	50.302	-0.039	-0.039	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.092	-0.057	55.666	0.064	0.064	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.014	-0.004	57.596	0.088	0.088	0.000	0.000	0.000	0.000
229	A	234	MET	0	-0.045	0.006	51.441	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.800	0.870	56.194	5.829	5.829	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.866	0.945	57.447	5.159	5.159	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.032	0.017	57.470	0.053	0.053	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.050	-0.008	53.203	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.021	0.012	49.349	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.012	-0.001	47.516	-0.108	-0.108	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.016	-0.012	42.746	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.006	0.005	42.705	-0.104	-0.104	0.000	0.000	0.000	0.000
238	A	243	LEU	0	-0.016	-0.021	38.116	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	244	SER	0	-0.025	-0.013	37.489	-0.296	-0.296	0.000	0.000	0.000	0.000
240	A	245	ARG	1	0.794	0.869	37.770	8.342	8.342	0.000	0.000	0.000	0.000
241	A	246	ALA	0	0.080	0.041	39.830	0.158	0.158	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.807	-0.892	41.415	-7.636	-7.636	0.000	0.000	0.000	0.000
243	A	248	VAL	0	-0.034	-0.026	42.581	0.155	0.155	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.012	-0.006	45.423	0.119	0.119	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.897	-0.933	48.446	-6.070	-6.070	0.000	0.000	0.000	0.000
246	A	251	PHE	0	0.050	-0.001	45.469	0.044	0.044	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.880	-0.935	50.503	-6.073	-6.073	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.021	-0.016	54.018	0.131	0.131	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.011	0.010	48.923	0.077	0.077	0.000	0.000	0.000	0.000
250	A	255	MET	0	-0.005	-0.001	52.612	0.040	0.040	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.002	0.025	54.655	0.105	0.105	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.009	0.021	55.424	0.106	0.106	0.000	0.000	0.000	0.000
253	A	258	VAL	0	0.039	0.031	52.655	0.063	0.063	0.000	0.000	0.000	0.000
254	A	259	SER	0	-0.058	-0.050	56.127	0.106	0.106	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.075	-0.060	58.762	0.077	0.077	0.000	0.000	0.000	0.000
256	A	261	GLY	0	-0.011	-0.009	58.720	0.082	0.082	0.000	0.000	0.000	0.000
257	A	262	HIS	0	-0.046	-0.027	58.467	0.120	0.120	0.000	0.000	0.000	0.000
258	A	263	ILE	0	-0.018	-0.001	52.625	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	264	VAL	0	-0.004	0.005	51.833	0.037	0.037	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.017	0.003	49.372	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.006	0.010	44.887	0.013	0.013	0.000	0.000	0.000	0.000
262	A	267	SER	0	0.000	-0.004	43.284	-0.082	-0.082	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.756	-0.829	36.868	-8.594	-8.594	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.022	0.008	38.931	-0.122	-0.122	0.000	0.000	0.000	0.000
265	A	270	TYR	0	-0.030	-0.044	40.689	0.353	0.353	0.000	0.000	0.000	0.000
266	A	271	PRO	0	-0.016	-0.013	42.609	-0.135	-0.135	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.909	-0.959	43.301	-6.934	-6.934	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.834	-0.886	38.593	-8.229	-8.229	0.000	0.000	0.000	0.000
269	A	274	PRO	0	-0.021	-0.018	38.936	-0.159	-0.159	0.000	0.000	0.000	0.000
270	A	275	LEU	0	0.056	0.031	41.331	0.117	0.117	0.000	0.000	0.000	0.000
271	A	276	PRO	0	0.052	0.039	44.940	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	277	LEU	0	-0.031	-0.029	46.225	0.033	0.033	0.000	0.000	0.000	0.000
273	A	278	ASP	-1	-0.901	-0.951	49.208	-6.150	-6.150	0.000	0.000	0.000	0.000
274	A	279	HIS	0	0.045	0.035	49.651	0.100	0.100	0.000	0.000	0.000	0.000
275	A	280	PRO	0	0.078	0.021	51.640	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.045	0.021	48.056	0.046	0.046	0.000	0.000	0.000	0.000
277	A	282	ARG	1	0.783	0.882	45.547	6.747	6.747	0.000	0.000	0.000	0.000
278	A	283	SER	0	-0.054	-0.022	50.794	0.033	0.033	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.030	0.005	52.513	0.103	0.103	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.929	0.958	53.169	5.425	5.425	0.000	0.000	0.000	0.000
281	A	286	GLY	0	0.049	0.016	53.654	0.034	0.034	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.005	-0.010	46.674	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	288	ILE	0	-0.002	0.001	45.083	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.860	0.913	45.095	6.379	6.379	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.067	-0.057	38.835	-0.084	-0.084	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.031	-0.026	39.030	0.148	0.148	0.000	0.000	0.000	0.000
287	A	292	HIS	0	-0.067	-0.038	34.590	-0.405	-0.405	0.000	0.000	0.000	0.000
288	A	293	ARG	1	0.919	0.948	33.532	8.124	8.124	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.046	-0.024	33.313	-0.194	-0.194	0.000	0.000	0.000	0.000
290	A	295	GLY	0	0.038	0.010	30.772	-0.084	-0.084	0.000	0.000	0.000	0.000
291	A	296	ALA	0	-0.029	-0.001	28.615	-0.419	-0.419	0.000	0.000	0.000	0.000
292	A	297	LEU	0	0.029	0.010	28.067	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	298	ASP	-1	-0.819	-0.903	22.465	-14.274	-14.274	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.017	0.002	22.901	-0.537	-0.537	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.019	-0.012	23.510	-0.249	-0.249	0.000	0.000	0.000	0.000
296	A	301	PHE	0	0.050	0.002	21.239	-0.388	-0.388	0.000	0.000	0.000	0.000
297	A	302	LYS	1	0.813	0.893	18.044	14.814	14.814	0.000	0.000	0.000	0.000
298	A	303	LYS	1	0.898	0.965	17.895	11.733	11.733	0.000	0.000	0.000	0.000
299	A	304	MET	0	-0.028	0.030	18.856	-0.096	-0.096	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.060	0.029	14.655	-0.571	-0.571	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.877	-0.947	14.018	-19.298	-19.298	0.000	0.000	0.000	0.000
302	A	307	MET	0	-0.066	-0.040	15.730	-0.233	-0.233	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.013	0.001	12.476	-0.138	-0.138	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.002	0.001	9.220	-1.285	-1.285	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.850	-0.912	12.334	-16.259	-16.259	0.000	0.000	0.000	0.000
306	A	311	ASP	-1	-0.674	-0.853	14.384	-16.159	-16.159	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.027	-0.014	8.669	0.334	0.334	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.804	-0.863	9.924	-24.427	-24.427	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.053	-0.021	10.961	0.520	0.520	0.000	0.000	0.000	0.000
310	A	315	MET	0	0.012	0.025	12.267	0.607	0.607	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.744	-0.826	7.087	-31.449	-31.449	0.000	0.000	0.000	0.000
312	A	317	ARG	1	0.763	0.862	9.474	20.346	20.346	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.016	-0.004	12.023	1.109	1.109	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.036	-0.001	14.082	1.074	1.074	0.000	0.000	0.000	0.000
315	A	320	PRO	0	-0.006	-0.005	16.009	-0.669	-0.669	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.013	0.009	16.779	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.062	-0.049	18.151	1.007	1.007	0.000	0.000	0.000	0.000
318	A	323	ARG	1	0.777	0.895	18.905	14.903	14.903	0.000	0.000	0.000	0.000
319	A	324	CYS	0	-0.041	-0.011	18.815	0.392	0.392	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.779	0.879	21.703	11.189	11.189	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.874	0.926	21.006	12.873	12.873	0.000	0.000	0.000	0.000
322	A	327	ALA	0	0.000	0.023	23.981	0.512	0.512	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.931	-1.002	25.786	-10.587	-10.587	0.000	0.000	0.000	0.000
324	A	329	ARG	1	0.923	0.967	28.444	9.143	9.143	0.000	0.000	0.000	0.000
325	A	330	GLU	-1	-0.773	-0.875	29.837	-10.278	-10.278	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.024	-0.004	32.390	-0.163	-0.163	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.025	-0.006	33.381	0.309	0.309	0.000	0.000	0.000	0.000

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