FMO DATABASE

FMODB ID: KGMQ3

Calculation Name: 3EXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAC3

Base Structure: X-ray

Registration Date: 2023-09-23

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4118694.641666
FMO2-HF: Nuclear repulsion	3997296.107119
FMO2-HF: Total energy	-121398.534547
FMO2-MP2: Total energy	-121752.263876

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:LYS)

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

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.
-70.326	-61	5.065	-5.255	-9.136	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.927 / q_NPA : 0.949

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	LYS	1	0.920	0.963	3.435	24.798	26.325	0.032	-0.634	-0.924	0.000
4	A	5	LEU	0	0.043	0.036	5.701	2.748	2.748	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.007	0.015	8.263	-0.950	-0.950	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.009	0.005	11.528	0.975	0.975	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.009	-0.003	13.865	0.272	0.272	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.031	0.017	16.700	0.581	0.581	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.036	-0.003	19.509	0.201	0.201	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.038	-0.005	23.022	0.067	0.067	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.050	0.023	26.443	-0.184	-0.184	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.060	0.024	28.835	0.144	0.144	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.000	0.010	25.770	0.253	0.253	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.012	0.013	27.566	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.874	0.920	21.845	12.348	12.348	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.090	0.063	23.028	-0.586	-0.586	0.000	0.000	0.000	0.000
17	A	18	LYS	1	1.010	1.019	24.309	9.912	9.912	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.011	-0.021	22.951	-0.251	-0.251	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.024	-0.001	19.975	-0.368	-0.368	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.056	0.035	20.409	-0.515	-0.515	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.038	-0.022	22.720	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.047	-0.025	17.883	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.007	0.014	17.864	-0.490	-0.490	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.856	0.943	18.924	10.996	10.996	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.897	0.958	20.316	12.661	12.661	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.023	-0.021	14.573	-0.290	-0.290	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.030	0.008	15.488	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.037	0.009	15.705	-0.860	-0.860	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.797	-0.894	15.639	-13.925	-13.925	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.018	-0.013	16.032	-1.021	-1.021	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.013	0.011	13.445	0.511	0.511	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.006	0.001	17.390	-0.379	-0.379	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.054	0.007	18.970	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.957	-0.978	19.531	-11.385	-11.385	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.006	-0.004	23.297	0.299	0.299	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.020	-0.012	24.653	0.456	0.456	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.029	0.026	25.073	0.544	0.544	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.002	0.004	24.258	0.111	0.111	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.028	-0.010	26.926	0.112	0.112	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.985	1.000	30.689	9.538	9.538	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.041	-0.019	32.775	0.173	0.173	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.070	-0.018	33.344	0.205	0.205	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.834	-0.921	32.974	-9.084	-9.084	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.002	0.006	33.796	-0.192	-0.192	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.010	-0.036	35.310	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.109	-0.063	30.273	-0.209	-0.209	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.093	-0.043	30.227	-0.327	-0.327	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.757	0.870	28.890	9.185	9.185	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.062	-0.013	25.549	0.126	0.126	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.033	-0.006	28.841	0.059	0.059	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.030	-0.013	29.563	-0.274	-0.274	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.944	-0.973	30.036	-8.587	-8.587	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.888	-0.934	28.870	-9.957	-9.957	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.059	-0.026	25.554	-0.360	-0.360	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.846	-0.912	25.862	-10.512	-10.512	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.032	-0.022	26.982	-0.219	-0.219	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.061	-0.023	20.771	-0.301	-0.301	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.013	0.020	20.095	0.269	0.269	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.032	-0.035	20.655	-0.696	-0.696	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.012	0.005	18.587	0.640	0.640	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.008	-0.025	18.321	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.003	0.010	22.315	0.058	0.058	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.829	-0.890	25.588	-9.540	-9.540	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.044	-0.030	23.477	0.091	0.091	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.872	0.939	26.856	10.533	10.533	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.785	-0.877	29.737	-8.187	-8.187	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.010	-0.017	33.130	-0.137	-0.137	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.080	-0.036	34.603	0.030	0.030	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.862	-0.928	31.370	-9.507	-9.507	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.029	-0.013	29.980	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.021	0.004	21.827	-0.193	-0.193	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.012	0.002	24.555	-0.326	-0.326	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.006	-0.017	18.956	-0.275	-0.275	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.063	0.018	19.768	-0.701	-0.701	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.787	-0.865	19.948	-12.182	-12.182	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.047	-0.039	16.425	-0.404	-0.404	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.008	-0.018	14.453	-0.837	-0.837	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.872	-0.932	15.414	-16.222	-16.222	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.041	-0.026	17.481	0.082	0.082	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.027	-0.021	14.274	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.046	-0.020	10.348	-1.226	-1.226	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.038	0.019	11.567	-1.147	-1.147	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.085	0.038	13.427	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.086	-0.040	8.022	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.006	0.011	8.801	-0.554	-0.554	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.918	-0.967	10.420	-15.069	-15.069	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.108	-0.050	12.646	0.756	0.756	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.053	-0.051	7.446	0.341	0.341	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.948	-0.956	10.783	-18.176	-18.176	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.780	0.888	12.985	16.194	16.194	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.033	-0.004	12.444	0.707	0.707	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.819	0.921	13.462	14.854	14.854	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.016	-0.003	9.838	-1.544	-1.544	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.002	0.023	9.472	1.514	1.514	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.033	-0.009	11.712	-1.322	-1.322	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.031	0.037	13.043	0.822	0.822	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.015	-0.009	15.004	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.048	-0.023	18.533	0.571	0.571	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.073	0.040	19.644	-0.622	-0.622	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.034	-0.016	21.752	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.020	-0.060	19.026	-0.525	-0.525	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.021	-0.013	18.091	-0.852	-0.852	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.005	0.000	18.375	-0.465	-0.465	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.027	0.025	15.314	-0.774	-0.774	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.024	-0.040	13.704	-2.057	-2.057	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.031	0.014	13.263	-1.263	-1.263	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.064	0.052	11.101	-0.823	-0.823	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.050	-0.026	9.178	-1.959	-1.959	0.000	0.000	0.000	0.000
109	A	110	HIS	0	-0.054	-0.047	8.278	-1.935	-1.935	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.022	0.003	8.810	-0.673	-0.673	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.023	-0.004	11.269	0.266	0.266	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.020	0.004	14.448	0.168	0.168	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.025	-0.010	16.651	0.352	0.352	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.027	0.036	19.634	0.379	0.379	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.911	-0.958	21.944	-11.464	-11.464	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.044	-0.027	25.258	-0.206	-0.206	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.858	0.924	27.791	10.562	10.562	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.033	-0.015	29.837	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.852	-0.929	30.616	-9.818	-9.818	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.892	-0.951	32.155	-9.323	-9.323	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.874	-0.936	32.847	-8.935	-8.935	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.003	-0.004	34.047	0.309	0.309	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.918	0.963	35.943	8.257	8.257	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.021	0.014	38.410	0.332	0.332	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.954	-0.977	36.836	-8.290	-8.290	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.042	-0.028	39.200	0.273	0.273	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.892	-0.955	41.926	-7.065	-7.065	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.030	0.012	43.347	0.208	0.208	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.011	-0.013	43.385	0.152	0.152	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.069	-0.043	45.389	0.159	0.159	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.064	-0.019	47.943	0.138	0.138	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.002	0.011	47.670	0.131	0.131	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.051	-0.022	46.357	0.139	0.139	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.003	0.005	50.742	0.024	0.024	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.055	0.018	50.521	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	137	GLN	0	0.024	-0.005	50.320	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.029	0.043	49.166	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	-0.009	43.720	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.033	-0.016	45.599	-0.164	-0.164	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.856	-0.944	47.025	-6.435	-6.435	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.846	0.935	40.605	7.530	7.530	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.012	0.000	41.317	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.029	-0.004	43.037	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.919	0.962	40.859	7.701	7.701	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.062	-0.023	36.337	-0.125	-0.125	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.846	-0.945	39.475	-7.817	-7.817	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.030	0.027	41.947	0.129	0.129	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.915	0.964	43.206	7.294	7.294	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.025	0.013	42.932	0.151	0.151	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.041	0.026	45.010	0.124	0.124	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.041	-0.018	47.102	0.132	0.132	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.043	-0.010	47.627	0.136	0.136	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.092	-0.055	45.791	0.033	0.033	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.050	0.030	50.172	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.085	0.029	51.210	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.010	-0.006	51.825	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.054	-0.025	50.409	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.113	0.030	47.604	-0.167	-0.167	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.893	0.963	43.867	6.841	6.841	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.944	0.973	45.083	6.470	6.470	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.004	0.006	44.562	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.021	0.009	41.296	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.955	0.993	39.561	7.579	7.579	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.029	-0.020	39.419	-0.219	-0.219	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.015	0.005	38.814	-0.178	-0.178	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.876	-0.942	36.143	-8.487	-8.487	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.026	-0.025	34.572	-0.236	-0.236	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.028	-0.015	33.948	-0.262	-0.262	0.000	0.000	0.000	0.000
169	A	170	LYN	0	0.009	0.012	30.811	-0.288	-0.288	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.001	0.005	29.616	-0.324	-0.324	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.095	-0.037	28.758	-0.407	-0.407	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.027	0.006	26.567	-0.182	-0.182	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.028	-0.014	5.752	0.934	0.934	0.000	0.000	0.000	0.000
174	A	189	PRO	0	-0.013	-0.011	3.389	-10.851	-9.802	0.025	-0.354	-0.721	-0.002
175	A	190	TYR	0	0.060	0.031	2.305	-16.473	-13.561	4.051	-3.047	-3.916	-0.043
176	A	191	ASN	0	-0.092	-0.041	2.480	-4.215	-2.170	0.739	-0.638	-2.146	-0.004
177	A	192	LEU	0	0.033	-0.001	3.735	5.296	5.452	0.020	-0.009	-0.166	0.000
178	A	193	VAL	0	-0.059	-0.030	7.178	-0.246	-0.246	0.000	0.000	0.000	0.000
179	A	194	MET	0	-0.001	0.012	10.424	0.691	0.691	0.000	0.000	0.000	0.000
180	A	195	ILE	0	-0.009	0.002	13.315	0.321	0.321	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.037	0.004	16.830	0.120	0.120	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.017	-0.001	20.087	0.365	0.365	0.000	0.000	0.000	0.000
183	A	198	THR	0	-0.017	-0.038	23.556	0.024	0.024	0.000	0.000	0.000	0.000
184	A	199	MET	0	-0.031	-0.008	26.558	0.064	0.064	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.883	-0.937	30.276	-8.995	-8.995	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.876	0.929	31.224	9.589	9.589	0.000	0.000	0.000	0.000
187	A	202	ASP	-1	-0.853	-0.938	34.899	-8.085	-8.085	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.085	0.059	34.917	0.068	0.068	0.000	0.000	0.000	0.000
189	A	204	LEU	0	-0.024	-0.022	30.567	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	205	TYR	0	-0.038	-0.051	33.942	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.838	-0.902	36.700	-7.677	-7.677	0.000	0.000	0.000	0.000
192	A	207	ARG	1	0.881	0.923	31.802	9.412	9.412	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.067	-0.026	32.311	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	209	ASN	0	0.030	0.003	36.009	0.004	0.004	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.928	0.963	39.154	7.472	7.472	0.000	0.000	0.000	0.000
196	A	211	ARG	1	0.951	0.974	31.304	9.350	9.350	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.006	-0.006	37.293	0.034	0.034	0.000	0.000	0.000	0.000
198	A	213	ASP	-1	-0.797	-0.891	39.334	-7.133	-7.133	0.000	0.000	0.000	0.000
199	A	214	GLN	0	0.002	-0.009	36.640	0.132	0.132	0.000	0.000	0.000	0.000
200	A	215	MET	0	0.001	0.018	34.206	0.068	0.068	0.000	0.000	0.000	0.000
201	A	216	VAL	0	-0.040	-0.025	39.704	0.105	0.105	0.000	0.000	0.000	0.000
202	A	217	GLU	-1	-0.935	-0.959	43.338	-6.822	-6.822	0.000	0.000	0.000	0.000
203	A	218	GLU	-1	-0.955	-0.977	38.385	-7.919	-7.919	0.000	0.000	0.000	0.000
204	A	219	GLY	0	0.042	0.029	42.432	0.040	0.040	0.000	0.000	0.000	0.000
205	A	220	LEU	0	-0.052	-0.014	38.630	0.014	0.014	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.043	-0.001	41.508	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	222	ASP	-1	-0.918	-0.954	44.685	-6.509	-6.509	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.763	-0.855	37.278	-8.239	-8.239	0.000	0.000	0.000	0.000
209	A	224	ALA	0	-0.003	-0.005	41.264	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	225	LYS	1	0.983	0.978	42.191	6.274	6.274	0.000	0.000	0.000	0.000
211	A	226	LYS	1	0.948	0.994	42.631	7.085	7.085	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.006	-0.009	37.738	0.018	0.018	0.000	0.000	0.000	0.000
213	A	228	TYR	0	-0.043	-0.073	41.804	0.027	0.027	0.000	0.000	0.000	0.000
214	A	229	ASP	-1	-0.909	-0.962	44.592	-6.194	-6.194	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.766	0.921	38.429	7.704	7.704	0.000	0.000	0.000	0.000
216	A	231	GLY	0	-0.002	-0.005	44.812	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	232	ILE	0	-0.054	-0.010	38.380	-0.091	-0.091	0.000	0.000	0.000	0.000
218	A	233	ARG	1	0.912	0.941	41.092	6.975	6.975	0.000	0.000	0.000	0.000
219	A	234	ASP	-1	-0.929	-0.955	39.446	-7.471	-7.471	0.000	0.000	0.000	0.000
220	A	235	CYS	0	-0.022	0.001	35.552	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	236	GLN	0	0.042	0.012	27.500	0.011	0.011	0.000	0.000	0.000	0.000
222	A	237	SER	0	-0.041	-0.040	32.586	0.045	0.045	0.000	0.000	0.000	0.000
223	A	238	VAL	0	0.045	0.019	33.510	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	239	GLN	0	-0.052	-0.009	34.651	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	240	ALA	0	0.031	0.021	32.551	-0.116	-0.116	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.086	-0.049	31.834	0.283	0.283	0.000	0.000	0.000	0.000
227	A	242	GLY	0	-0.013	-0.029	34.724	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	243	TYR	0	-0.035	-0.021	34.214	0.036	0.036	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.970	0.988	35.993	8.656	8.656	0.000	0.000	0.000	0.000
230	A	245	GLU	-1	-0.790	-0.898	38.353	-8.018	-8.018	0.000	0.000	0.000	0.000
231	A	246	MET	0	-0.013	-0.012	41.359	0.235	0.235	0.000	0.000	0.000	0.000
232	A	247	TYR	0	0.012	-0.018	41.587	0.130	0.130	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.893	-0.928	43.754	-6.970	-6.970	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.048	-0.031	46.149	0.201	0.201	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.069	-0.036	45.415	0.148	0.148	0.000	0.000	0.000	0.000
236	A	251	ASP	-1	-0.834	-0.868	47.152	-6.557	-6.557	0.000	0.000	0.000	0.000
237	A	252	GLY	0	-0.063	-0.020	49.805	0.127	0.127	0.000	0.000	0.000	0.000
238	A	253	ASN	0	-0.057	-0.031	48.082	0.241	0.241	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.049	-0.013	46.859	0.000	0.000	0.000	0.000	0.000	0.000
240	A	255	THR	0	0.031	0.005	50.303	0.004	0.004	0.000	0.000	0.000	0.000
241	A	256	LEU	0	0.052	0.021	47.831	-0.141	-0.141	0.000	0.000	0.000	0.000
242	A	257	GLU	-1	-0.902	-0.964	48.113	-6.162	-6.162	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.852	-0.926	48.042	-6.340	-6.340	0.000	0.000	0.000	0.000
244	A	259	ALA	0	0.002	0.015	44.896	-0.198	-0.198	0.000	0.000	0.000	0.000
245	A	260	ILE	0	0.020	0.007	43.617	-0.247	-0.247	0.000	0.000	0.000	0.000
246	A	261	ASP	-1	-0.931	-0.961	43.096	-7.161	-7.161	0.000	0.000	0.000	0.000
247	A	262	THR	0	-0.020	-0.029	41.542	-0.215	-0.215	0.000	0.000	0.000	0.000
248	A	263	LEU	0	0.006	0.021	37.357	-0.248	-0.248	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.858	0.929	38.243	6.904	6.904	0.000	0.000	0.000	0.000
250	A	265	ARG	1	0.897	0.954	38.131	7.089	7.089	0.000	0.000	0.000	0.000
251	A	266	ASN	0	-0.117	-0.085	36.406	-0.264	-0.264	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.050	0.024	34.147	-0.388	-0.388	0.000	0.000	0.000	0.000
253	A	268	ARG	1	0.899	0.967	33.255	7.575	7.575	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.858	0.916	33.408	7.950	7.950	0.000	0.000	0.000	0.000
255	A	270	TYR	0	0.039	0.017	26.885	-0.322	-0.322	0.000	0.000	0.000	0.000
256	A	271	ALA	0	0.045	0.041	29.047	-0.450	-0.450	0.000	0.000	0.000	0.000
257	A	272	LYS	1	0.927	0.957	28.465	8.784	8.784	0.000	0.000	0.000	0.000
258	A	273	ARG	1	0.931	0.955	28.302	9.620	9.620	0.000	0.000	0.000	0.000
259	A	274	GLN	0	0.039	0.030	23.997	-0.677	-0.677	0.000	0.000	0.000	0.000
260	A	275	LEU	0	0.004	-0.002	23.783	-0.535	-0.535	0.000	0.000	0.000	0.000
261	A	276	THR	0	-0.031	-0.006	24.258	-0.326	-0.326	0.000	0.000	0.000	0.000
262	A	277	TRP	0	0.003	0.029	19.168	-0.273	-0.273	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.058	0.014	17.976	-0.532	-0.532	0.000	0.000	0.000	0.000
264	A	279	ARG	1	0.896	0.963	19.694	12.261	12.261	0.000	0.000	0.000	0.000
265	A	280	ASN	0	-0.009	0.003	21.055	-0.175	-0.175	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.843	0.955	13.832	19.725	19.725	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.031	0.019	14.453	0.136	0.136	0.000	0.000	0.000	0.000
268	A	283	ASN	0	-0.031	-0.031	10.274	0.002	0.002	0.000	0.000	0.000	0.000
269	A	284	VAL	0	-0.004	0.005	13.305	-0.932	-0.932	0.000	0.000	0.000	0.000
270	A	285	THR	0	-0.028	-0.002	15.865	0.603	0.603	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.038	-0.015	17.648	0.352	0.352	0.000	0.000	0.000	0.000
272	A	287	PHE	0	0.002	0.001	18.719	0.094	0.094	0.000	0.000	0.000	0.000
273	A	288	ASP	-1	-0.856	-0.898	23.601	-10.415	-10.415	0.000	0.000	0.000	0.000
274	A	289	MET	0	-0.022	-0.025	26.103	-0.135	-0.135	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.011	-0.054	28.813	0.271	0.271	0.000	0.000	0.000	0.000
276	A	291	ASP	-1	-0.936	-0.943	32.350	-8.651	-8.651	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.014	0.006	29.757	0.138	0.138	0.000	0.000	0.000	0.000
278	A	293	ASP	-1	-0.904	-0.970	32.228	-9.411	-9.411	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.010	-0.010	26.229	-0.440	-0.440	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.842	-0.931	28.228	-10.094	-10.094	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.942	0.984	28.182	9.785	9.785	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.864	0.915	25.840	11.304	11.304	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.017	0.002	22.052	-0.631	-0.631	0.000	0.000	0.000	0.000
284	A	299	MET	0	-0.029	-0.013	22.566	-0.583	-0.583	0.000	0.000	0.000	0.000
285	A	300	GLU	-1	-0.840	-0.908	22.589	-13.099	-13.099	0.000	0.000	0.000	0.000
286	A	301	ILE	0	-0.020	-0.020	18.952	-0.685	-0.685	0.000	0.000	0.000	0.000
287	A	302	HIS	0	0.009	0.001	18.247	-0.858	-0.858	0.000	0.000	0.000	0.000
288	A	303	ASN	0	-0.029	-0.005	17.489	-0.946	-0.946	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.033	0.012	14.607	-1.067	-1.067	0.000	0.000	0.000	0.000
290	A	305	ILE	0	-0.010	-0.007	13.005	-1.332	-1.332	0.000	0.000	0.000	0.000
291	A	306	ALA	0	-0.001	0.001	12.754	-1.655	-1.655	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.015	0.009	13.139	-0.954	-0.954	0.000	0.000	0.000	0.000
293	A	308	LYS	1	0.964	0.982	9.599	24.468	24.468	0.000	0.000	0.000	0.000
294	A	309	LEU	0	0.000	-0.017	7.712	-2.999	-2.999	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.849	-0.926	8.188	-26.517	-26.517	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.962	-0.980	9.919	-24.820	-24.820	0.000	0.000	0.000	0.000
297	A	312	LYS	1	0.861	0.944	5.170	40.521	40.521	0.000	0.000	0.000	0.000
298	A	313	SER	0	-0.004	-0.002	5.205	-5.193	-5.193	0.000	0.000	0.000	0.000
299	A	314	LYS	1	0.914	0.959	6.257	19.965	19.965	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.039	-0.015	6.238	0.469	0.469	0.000	0.000	0.000	0.000
301	A	316	GLU	-1	-1.013	-1.013	2.719	-50.245	-48.608	0.198	-0.573	-1.263	-0.002
302	A	317	HIS	0	0.058	0.049	5.478	0.315	0.315	0.000	0.000	0.000	0.000
303	A	318	HIS	1	0.830	0.926	6.575	38.866	38.866	0.000	0.000	0.000	0.000

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