FMO DATABASE

FMODB ID: 6N2NZ

Calculation Name: 4N4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q4A6K4

Base Structure: X-ray

Registration Date: 2023-09-19

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4416715.936338
FMO2-HF: Nuclear repulsion	4299868.60603
FMO2-HF: Total energy	-116847.330308
FMO2-MP2: Total energy	-117189.769138

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:HIS)

Summations of interaction energy for fragment #1(A:2:HIS)

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.
-8.456	-5.167	0.146	-1.487	-1.947	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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	PHE	0	0.031	0.001	3.279	-2.731	0.410	0.147	-1.483	-1.805	-0.005
4	A	5	ASP	-1	-0.909	-0.969	5.586	0.521	0.521	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.921	0.959	8.293	-2.721	-2.721	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.030	-0.012	7.580	-0.137	-0.137	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.938	0.977	9.274	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.060	0.033	12.634	0.077	0.077	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.059	-0.029	16.344	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.013	-0.007	13.490	0.071	0.071	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.016	0.019	18.644	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.047	-0.028	21.508	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.031	-0.006	22.935	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.007	0.006	25.200	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.012	-0.046	28.793	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.027	0.009	30.435	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.006	0.011	32.696	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.005	-0.033	36.891	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.955	0.974	40.531	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.822	-0.881	43.177	0.104	0.104	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.022	0.021	39.976	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.892	0.953	39.109	-0.114	-0.114	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.038	0.023	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.056	-0.037	36.183	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.945	0.971	33.781	-0.197	-0.197	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.034	0.012	33.185	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.087	0.036	34.295	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.022	-0.014	28.533	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.839	0.916	29.479	-0.291	-0.291	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.869	-0.936	30.239	0.176	0.176	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.008	-0.004	28.067	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.003	-0.005	24.695	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.012	0.004	26.370	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.001	0.015	28.475	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.013	-0.013	24.303	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.014	0.013	23.015	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.926	-0.979	24.982	0.239	0.239	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.873	0.931	27.999	-0.184	-0.184	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.037	0.004	26.306	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.869	0.946	24.543	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.038	-0.005	20.759	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.788	-0.902	16.191	0.314	0.314	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.024	-0.005	16.728	0.117	0.117	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.020	-0.006	17.766	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.016	-0.020	16.996	0.026	0.026	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.036	0.017	19.583	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.023	-0.002	21.924	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.097	0.067	23.380	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.002	-0.021	24.007	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.021	-0.001	25.946	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.031	0.034	26.525	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.803	-0.908	27.697	0.125	0.125	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.024	0.000	26.445	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.014	-0.009	28.610	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.057	-0.007	31.133	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.052	-0.002	28.770	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.029	0.028	32.243	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.062	0.016	27.717	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.870	-0.954	30.298	0.258	0.258	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.813	-0.909	31.641	0.189	0.189	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.911	0.959	26.815	-0.190	-0.190	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.962	0.986	27.070	-0.258	-0.258	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.874	-0.936	27.795	0.285	0.285	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.008	-0.021	25.999	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.030	0.007	21.517	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	LYS	1	1.025	1.021	24.514	-0.308	-0.308	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.008	-0.003	26.717	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.011	-0.014	22.802	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.002	-0.008	22.510	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.904	-0.941	23.451	0.360	0.360	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.030	-0.016	26.754	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.031	0.034	19.691	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.007	0.011	23.684	0.013	0.013	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.016	-0.008	19.578	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.754	0.871	19.323	-0.326	-0.326	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.025	0.000	18.117	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.016	0.005	12.411	0.080	0.080	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.060	-0.025	15.348	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.004	-0.005	13.493	0.092	0.092	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.019	0.012	16.220	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.076	-0.049	18.339	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.006	-0.002	19.330	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.011	0.012	22.110	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.052	-0.039	23.205	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.035	0.008	26.551	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.023	0.042	29.158	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.092	0.024	25.126	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.865	-0.938	26.012	0.266	0.266	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.939	-0.980	27.516	0.216	0.216	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.007	-0.011	21.882	0.020	0.020	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.936	0.957	22.733	-0.248	-0.248	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.933	-0.964	23.162	0.385	0.385	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.028	-0.011	23.287	0.036	0.036	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.033	0.008	18.660	0.037	0.037	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.868	0.948	19.218	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.005	0.009	21.740	0.030	0.030	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.002	-0.003	18.056	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.925	0.972	14.473	-1.236	-1.236	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.998	-0.989	18.233	0.566	0.566	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.064	-0.036	21.340	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.899	0.949	17.333	-0.886	-0.886	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.003	-0.007	16.477	0.013	0.013	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.846	-0.921	11.661	1.490	1.490	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.016	-0.009	11.034	0.202	0.202	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.015	0.019	12.758	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.037	0.028	14.207	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.042	0.019	16.685	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.040	-0.007	19.488	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.050	0.010	22.017	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.000	0.009	23.460	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.030	0.016	26.494	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.011	-0.012	29.234	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.018	0.010	32.598	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.019	-0.012	31.387	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.035	0.022	28.307	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.008	-0.014	28.722	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.033	0.004	21.119	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.008	-0.005	24.549	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.837	-0.914	25.580	0.046	0.046	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.024	-0.016	21.648	0.020	0.020	0.000	0.000	0.000	0.000
121	A	122	HIS	0	-0.011	-0.020	19.543	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.031	0.022	21.015	0.025	0.025	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.045	-0.008	21.752	0.038	0.038	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.004	-0.021	17.646	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.886	-0.963	18.629	0.165	0.165	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.977	-0.991	19.735	0.267	0.267	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.041	-0.019	18.541	0.037	0.037	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.078	-0.028	15.438	0.064	0.064	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.954	0.962	17.232	-0.194	-0.194	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.064	-0.003	19.433	0.017	0.017	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.042	0.000	18.098	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.829	-0.896	13.582	0.947	0.947	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.068	-0.042	12.653	0.193	0.193	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.022	-0.009	8.244	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.006	0.017	10.352	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.028	-0.017	9.549	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.032	0.006	12.713	0.015	0.015	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.003	0.006	15.515	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.008	0.011	17.821	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.042	-0.018	19.004	0.025	0.025	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.025	0.011	22.190	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.000	-0.018	24.878	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.004	0.012	23.688	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.056	-0.023	27.866	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.025	0.022	31.208	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.009	-0.015	30.132	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.900	0.950	28.177	0.058	0.058	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.079	0.040	23.545	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.009	0.021	23.454	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.097	0.042	18.415	0.021	0.021	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.880	-0.934	18.527	-0.427	-0.427	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.069	-0.053	19.119	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.008	-0.007	15.205	0.031	0.031	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.075	0.029	15.157	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.945	0.970	14.874	0.166	0.166	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.023	-0.006	16.479	0.048	0.048	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.024	-0.009	11.381	0.051	0.051	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.975	-0.981	11.249	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.063	0.004	12.731	0.084	0.084	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.935	0.955	12.192	-0.718	-0.718	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.048	-0.043	10.105	0.092	0.092	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.009	0.042	10.439	0.136	0.136	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.028	-0.015	5.574	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.034	0.015	6.943	-0.383	-0.383	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.047	-0.039	9.646	0.125	0.125	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.900	0.964	12.923	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.019	-0.062	15.472	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.017	-0.001	17.511	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.035	0.004	21.053	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.034	0.013	23.067	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.873	-0.939	23.970	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.048	0.028	22.108	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.015	0.019	22.059	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.031	0.013	21.387	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.030	0.009	15.044	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.790	-0.875	17.185	-0.621	-0.621	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.773	0.858	17.644	0.440	0.440	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.049	-0.023	14.776	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.007	0.006	11.811	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.070	-0.015	12.775	-0.177	-0.177	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.927	0.964	14.042	0.687	0.687	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.045	-0.031	10.447	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.063	0.034	8.433	0.011	0.011	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.947	-0.965	4.946	-3.747	-3.747	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.823	0.913	4.837	0.293	0.441	-0.001	-0.004	-0.142	0.000
186	A	187	LEU	0	0.001	0.011	6.274	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.008	0.001	7.686	0.256	0.256	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.069	-0.002	11.470	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.011	-0.001	13.543	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.015	-0.027	16.866	0.048	0.048	0.000	0.000	0.000	0.000
191	A	192	TRP	0	-0.007	-0.007	19.778	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.795	-0.873	22.838	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.871	-0.942	24.440	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.002	0.009	23.993	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.025	0.026	20.959	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.056	0.010	21.109	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.035	-0.010	22.574	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.034	0.028	19.190	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.031	-0.012	17.538	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.087	-0.036	18.056	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.023	-0.003	17.503	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.011	-0.002	14.283	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.033	-0.011	13.193	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.963	0.957	10.914	0.750	0.750	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.058	0.049	13.178	0.116	0.116	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.026	-0.013	13.948	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.006	-0.006	14.993	0.060	0.060	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.053	0.024	18.756	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.042	-0.014	22.551	0.023	0.023	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.039	0.010	25.996	0.011	0.011	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.054	0.022	20.654	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.065	-0.057	25.315	0.040	0.040	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.010	-0.008	27.374	0.010	0.010	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.042	0.019	28.555	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.088	0.049	24.406	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.928	0.968	25.405	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.033	0.013	27.658	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.039	0.018	23.756	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	220	ASN	0	0.024	-0.002	21.792	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.081	-0.032	24.087	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.013	0.005	24.419	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.034	0.013	18.930	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.972	0.991	22.191	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.005	-0.003	24.064	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	226	TRP	0	-0.016	-0.010	17.783	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.945	-0.978	18.458	-0.224	-0.224	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.066	-0.024	21.465	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.081	-0.037	22.415	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.879	-0.934	25.502	-0.150	-0.150	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.955	0.954	26.306	0.307	0.307	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.829	-0.924	29.620	-0.184	-0.184	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.004	0.016	30.678	0.015	0.015	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.013	0.021	26.065	0.014	0.014	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.047	-0.013	28.668	0.015	0.015	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.973	0.978	31.346	0.089	0.089	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.024	-0.030	29.293	0.015	0.015	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.013	0.003	27.884	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	HIS	0	-0.017	-0.004	29.803	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.005	0.012	33.252	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.037	-0.035	26.691	0.017	0.017	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.003	-0.026	29.201	0.018	0.018	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.917	-0.939	32.100	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	244	TYR	0	-0.056	-0.042	29.460	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.029	-0.011	29.055	0.011	0.011	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.005	-0.010	32.406	0.007	0.007	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.760	-0.862	35.504	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.041	-0.007	31.499	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.057	-0.041	32.486	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.031	-0.023	35.716	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.829	0.927	38.568	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.026	0.012	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.048	0.020	29.240	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	MET	0	0.027	0.007	31.164	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.037	-0.039	33.462	0.008	0.008	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.028	0.005	35.579	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.013	0.001	29.764	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.778	0.886	32.815	-0.125	-0.125	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.014	-0.009	35.035	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.028	0.024	34.698	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	MET	0	-0.029	-0.013	29.228	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.907	0.948	35.170	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.068	-0.020	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.112	-0.052	35.301	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	GLY	0	-0.011	-0.007	37.543	0.007	0.007	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.003	0.008	32.929	0.009	0.009	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.819	-0.877	36.341	0.124	0.124	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.004	-0.022	33.484	0.010	0.010	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.024	-0.004	35.144	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.042	-0.041	37.828	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.027	0.029	35.017	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.732	0.853	34.948	-0.148	-0.148	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.971	0.984	38.071	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.040	0.006	37.879	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.019	-0.006	33.469	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.027	0.020	39.252	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.887	0.953	40.939	-0.075	-0.075	0.000	0.000	0.000	0.000
277	A	278	TYR	0	0.019	0.020	40.110	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.854	-0.923	44.884	0.047	0.047	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.908	-0.980	45.506	0.067	0.067	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.902	-0.952	46.276	0.049	0.049	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.905	-0.948	45.497	0.028	0.028	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.029	-0.032	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.968	0.996	41.981	-0.062	-0.062	0.000	0.000	0.000	0.000
284	A	285	LYS	1	1.025	1.007	43.872	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.062	-0.019	37.725	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.012	-0.012	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.946	-0.986	39.860	0.044	0.044	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.013	0.011	41.174	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.012	0.009	35.541	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.010	-0.024	37.405	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.951	-0.978	38.461	0.030	0.030	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.808	0.940	39.738	0.012	0.012	0.000	0.000	0.000	0.000
293	A	294	TYR	0	-0.067	-0.061	34.630	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.061	-0.013	32.538	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.919	0.980	35.399	-0.033	-0.033	0.000	0.000	0.000	0.000

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