FMO DATABASE

FMODB ID: YVJ12

Calculation Name: 3D3Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CQL3

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4755463.048747
FMO2-HF: Nuclear repulsion	4629246.359234
FMO2-HF: Total energy	-126216.689514
FMO2-MP2: Total energy	-126583.296478

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:LYS)

Summations of interaction energy for fragment #1(A:6: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.
-45.223	-40.998	33.413	-18.456	-19.18	-0.202

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.908

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	PHE	0	0.033	0.023	3.905	-3.433	-1.765	-0.007	-0.819	-0.842	0.004
4	A	9	LEU	0	-0.010	0.000	6.043	2.064	2.064	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.025	0.026	8.028	-1.031	-1.031	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.004	-0.010	10.194	0.302	0.302	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.035	0.039	12.979	0.067	0.067	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.006	0.017	16.151	0.819	0.819	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.065	0.018	18.787	0.366	0.366	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.003	0.001	22.425	0.096	0.096	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.035	0.021	25.712	-0.358	-0.358	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.084	0.054	27.629	0.284	0.284	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.030	-0.033	25.326	0.266	0.266	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.065	0.034	25.805	0.003	0.003	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.874	0.948	21.205	12.998	12.998	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.044	0.035	21.371	-0.769	-0.769	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.771	-0.893	23.162	-11.635	-11.635	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.000	-0.008	20.256	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.024	-0.033	18.999	-0.726	-0.726	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.054	0.033	19.838	-0.459	-0.459	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.851	-0.920	22.617	-11.232	-11.232	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.050	-0.033	16.150	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.025	-0.017	18.628	-0.320	-0.320	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.798	0.883	19.582	10.899	10.899	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.829	0.914	20.707	13.167	13.167	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.006	-0.016	16.494	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.017	0.015	17.390	-0.397	-0.397	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.020	0.028	16.516	-0.337	-0.337	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.796	-0.870	16.340	-13.494	-13.494	0.000	0.000	0.000	0.000
30	A	35	ILE	0	-0.001	0.013	16.251	-1.113	-1.113	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.049	-0.014	13.584	0.447	0.447	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.051	0.024	17.572	-0.734	-0.734	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.001	-0.023	18.211	-0.406	-0.406	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.913	-0.966	18.830	-12.313	-12.313	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.051	-0.036	22.573	0.088	0.088	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.049	-0.007	24.042	0.265	0.265	0.000	0.000	0.000	0.000
37	A	42	GLN	0	0.019	0.005	24.987	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.019	-0.011	23.000	0.150	0.150	0.000	0.000	0.000	0.000
39	A	44	TYR	0	-0.079	-0.048	25.748	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	45	GLN	0	0.023	0.014	29.523	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.023	0.013	31.833	0.159	0.159	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.033	-0.019	32.165	0.128	0.128	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.813	-0.871	31.831	-9.546	-9.546	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.010	-0.011	32.653	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.024	-0.023	34.039	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.082	-0.068	28.920	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.097	-0.058	28.779	-0.465	-0.465	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.718	0.840	28.218	9.626	9.626	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.031	-0.002	25.461	0.227	0.227	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.033	-0.021	28.803	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.039	-0.022	29.655	-0.182	-0.182	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.976	-0.964	30.667	-8.379	-8.379	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.837	-0.897	29.917	-9.657	-9.657	0.000	0.000	0.000	0.000
54	A	59	MET	0	-0.082	-0.024	26.020	-0.337	-0.337	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.850	-0.915	26.334	-10.743	-10.743	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.001	0.010	27.869	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.053	-0.021	21.389	-0.307	-0.307	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.008	0.016	20.506	0.128	0.128	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.001	-0.028	20.980	-0.828	-0.828	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.038	-0.043	17.756	0.473	0.473	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.074	-0.039	18.218	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.023	0.007	21.418	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.792	-0.880	25.003	-9.946	-9.946	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.075	-0.029	22.278	0.024	0.024	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.058	-0.033	25.576	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.075	0.061	28.818	0.007	0.007	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.023	-0.002	31.954	-0.250	-0.250	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.852	-0.907	33.677	-8.876	-8.876	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.009	0.017	29.662	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.028	-0.009	28.766	-0.163	-0.163	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.049	0.009	20.618	-0.442	-0.442	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.029	0.011	22.235	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.021	0.008	17.898	-0.305	-0.305	0.000	0.000	0.000	0.000
74	A	79	TYR	0	0.038	0.016	15.778	-0.628	-0.628	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.754	-0.837	17.827	-13.612	-13.612	0.000	0.000	0.000	0.000
76	A	81	PHE	0	0.006	-0.002	15.094	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.838	0.929	10.389	25.183	25.183	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.852	0.904	13.904	12.746	12.746	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.858	0.915	16.129	12.950	12.950	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.064	0.025	13.824	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.858	-0.922	9.639	-24.896	-24.896	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.886	0.954	10.713	14.572	14.572	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.076	0.034	13.236	0.005	0.005	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.013	0.010	7.923	0.136	0.136	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.857	0.923	7.893	23.533	23.533	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.780	-0.865	10.090	-14.457	-14.457	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.021	-0.002	12.855	0.585	0.585	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.028	-0.029	7.719	-0.320	-0.320	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.794	0.888	11.162	15.004	15.004	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.770	0.849	12.886	15.193	15.193	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.004	0.013	13.525	0.615	0.615	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.799	0.899	14.144	14.507	14.507	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.041	0.013	11.793	-1.266	-1.266	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.006	0.010	9.398	1.182	1.182	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.013	-0.004	11.686	-1.315	-1.315	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.032	-0.008	11.283	0.673	0.673	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.049	0.026	14.722	-0.370	-0.370	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.034	-0.020	18.069	0.640	0.640	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.044	0.025	18.145	-0.946	-0.946	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.055	-0.038	19.627	0.115	0.115	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.049	-0.005	17.733	-0.793	-0.793	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.016	0.008	16.390	-1.186	-1.186	0.000	0.000	0.000	0.000
103	A	108	TYR	0	0.033	0.033	16.244	-0.902	-0.902	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.017	0.010	13.055	-1.028	-1.028	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.020	-0.010	11.907	-0.698	-0.698	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.018	-0.016	11.314	-1.554	-1.554	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.028	0.005	10.587	-0.820	-0.820	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.004	-0.004	8.067	-1.880	-1.880	0.000	0.000	0.000	0.000
109	A	114	TYR	0	-0.014	-0.001	6.412	-3.208	-3.208	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.021	0.007	7.633	5.089	5.089	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.048	-0.038	9.506	0.105	0.105	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.005	0.008	11.706	0.535	0.535	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.033	-0.018	15.449	-0.141	-0.141	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.766	-0.851	15.881	-18.181	-18.181	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.894	-0.936	19.544	-13.510	-13.510	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.771	-0.891	17.548	-18.668	-18.668	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.006	-0.024	22.150	0.269	0.269	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.030	-0.006	24.244	0.317	0.317	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.011	0.008	26.662	0.245	0.245	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.764	-0.877	30.330	-10.418	-10.418	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.822	-0.880	32.312	-9.434	-9.434	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.893	0.942	28.126	11.211	11.211	0.000	0.000	0.000	0.000
123	A	128	MET	0	-0.008	0.003	25.945	-0.267	-0.267	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.940	0.973	30.224	8.365	8.365	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.021	0.011	31.557	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.004	-0.004	26.885	0.042	0.042	0.000	0.000	0.000	0.000
127	A	132	LYS	1	0.937	0.971	28.305	10.888	10.888	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.020	0.009	31.257	0.091	0.091	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.865	0.930	31.427	9.535	9.535	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.017	26.688	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.832	0.901	30.756	9.294	9.294	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.841	-0.921	33.817	-8.792	-8.792	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.052	-0.026	29.488	0.097	0.097	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.853	-0.903	31.827	-9.742	-9.742	0.000	0.000	0.000	0.000
135	A	140	HIS	0	0.064	0.031	33.174	0.021	0.021	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.064	-0.010	31.829	0.160	0.160	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.092	0.046	32.589	-0.502	-0.502	0.000	0.000	0.000	0.000
138	A	143	ASN	0	0.048	-0.003	28.680	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.062	0.035	28.761	-0.654	-0.654	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.930	0.971	30.205	8.528	8.528	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.015	-0.011	27.438	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.026	-0.010	23.093	0.177	0.177	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.864	-0.935	26.493	-10.783	-10.783	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.016	-0.011	28.390	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.026	0.000	21.060	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.056	0.012	24.347	-0.406	-0.406	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.093	-0.038	25.388	0.029	0.029	0.000	0.000	0.000	0.000
148	A	153	PHE	0	-0.017	-0.003	24.467	0.174	0.174	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.748	-0.835	18.303	-17.712	-17.712	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.935	0.946	21.073	11.737	11.737	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.831	-0.897	14.337	-21.515	-21.515	0.000	0.000	0.000	0.000
152	A	157	SER	0	-0.016	-0.045	17.100	-0.852	-0.852	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.020	-0.011	18.039	0.010	0.010	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.943	0.990	17.459	17.415	17.415	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.809	-0.870	15.255	-20.500	-20.500	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.085	-0.033	17.846	0.020	0.020	0.000	0.000	0.000	0.000
157	A	162	HIS	0	0.094	0.050	19.614	0.595	0.595	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.066	0.024	22.673	-0.157	-0.157	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.021	0.011	25.667	0.386	0.386	0.000	0.000	0.000	0.000
160	A	165	ASN	0	-0.012	0.010	19.032	0.225	0.225	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.901	0.924	22.380	10.099	10.099	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.978	0.985	21.046	13.782	13.782	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.853	0.891	15.288	19.526	19.526	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.025	0.028	19.676	-0.290	-0.290	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.005	0.004	22.478	0.046	0.046	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.803	0.881	17.152	15.988	15.988	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.028	0.014	19.074	-0.290	-0.290	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.022	0.010	20.183	0.192	0.192	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.776	-0.858	22.730	-13.841	-13.841	0.000	0.000	0.000	0.000
170	A	175	TYR	0	-0.068	-0.052	17.269	0.171	0.171	0.000	0.000	0.000	0.000
171	A	176	TYR	0	0.042	0.038	21.334	0.614	0.614	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.018	-0.017	23.006	0.454	0.454	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.776	0.888	23.708	13.525	13.525	0.000	0.000	0.000	0.000
174	A	179	THR	0	0.026	0.004	20.169	0.250	0.250	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.878	0.950	23.630	11.265	11.265	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.867	0.923	18.489	16.212	16.212	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.035	0.006	17.536	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.002	0.010	15.072	-0.728	-0.728	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.037	-0.051	14.039	-1.770	-1.770	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.006	-0.003	12.438	-1.692	-1.692	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.879	0.945	11.843	21.313	21.313	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.927	0.960	9.020	28.928	28.928	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.819	0.897	7.964	20.192	20.192	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.048	0.029	7.046	-4.832	-4.832	0.000	0.000	0.000	0.000
185	A	190	GLN	0	0.015	0.034	6.954	-3.049	-3.049	0.000	0.000	0.000	0.000
186	A	191	GLN	0	0.044	0.020	4.016	0.379	0.651	0.000	-0.078	-0.193	0.000
187	A	192	PHE	0	-0.052	-0.024	2.087	-34.526	-33.285	3.087	-2.079	-2.249	-0.032
188	A	193	THR	0	-0.015	-0.027	3.968	-2.878	-2.596	-0.001	-0.070	-0.211	0.000
189	A	194	GLU	-1	-0.868	-0.913	1.668	-107.204	-113.509	24.846	-10.980	-7.561	-0.116
190	A	195	ASN	0	-0.024	-0.030	2.270	-16.242	-13.704	2.376	-2.184	-2.729	-0.033
191	A	196	TYR	0	0.000	-0.023	2.800	-0.445	2.551	0.926	-1.407	-2.516	-0.015
192	A	197	ASP	-1	-0.776	-0.855	2.636	-52.569	-51.052	2.149	-0.989	-2.676	-0.010
193	A	198	THR	0	-0.030	-0.016	3.389	9.057	9.073	0.037	0.150	-0.203	0.000
194	A	199	LEU	0	0.001	0.007	6.773	0.041	0.041	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.012	0.005	10.211	2.011	2.011	0.000	0.000	0.000	0.000
196	A	201	ILE	0	0.007	0.005	12.106	0.436	0.436	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.031	0.005	15.814	0.009	0.009	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.029	0.003	18.937	0.368	0.368	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.875	-0.934	22.676	-13.506	-13.506	0.000	0.000	0.000	0.000
200	A	205	MET	0	-0.043	-0.018	24.899	0.260	0.260	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.024	-0.029	28.678	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.862	0.911	31.148	9.213	9.213	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.799	-0.891	32.182	-9.245	-9.245	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.043	0.003	33.253	0.283	0.283	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.043	-0.020	28.824	0.052	0.052	0.000	0.000	0.000	0.000
206	A	211	TYR	0	-0.010	-0.039	32.001	0.125	0.125	0.000	0.000	0.000	0.000
207	A	212	LEU	0	0.006	0.021	35.331	0.150	0.150	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.875	0.916	30.797	9.989	9.989	0.000	0.000	0.000	0.000
209	A	214	ILE	0	-0.049	-0.021	31.074	0.008	0.008	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.063	0.026	34.939	0.048	0.048	0.000	0.000	0.000	0.000
211	A	216	LYS	1	1.030	1.016	38.176	7.858	7.858	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.925	0.965	32.008	9.830	9.830	0.000	0.000	0.000	0.000
213	A	218	VAL	0	0.006	0.002	36.297	0.022	0.022	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.792	-0.879	38.276	-7.432	-7.432	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.024	-0.011	37.484	0.121	0.121	0.000	0.000	0.000	0.000
216	A	221	MET	0	-0.021	0.012	34.820	-0.077	-0.077	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	-0.004	38.436	0.072	0.072	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.028	-0.006	42.017	0.137	0.137	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.001	-0.012	37.222	0.236	0.236	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.045	0.039	41.238	0.011	0.011	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.051	-0.029	37.168	0.014	0.014	0.000	0.000	0.000	0.000
222	A	227	PHE	0	0.003	-0.018	40.370	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.041	0.017	43.529	0.171	0.171	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.705	-0.809	36.197	-8.727	-8.727	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.028	-0.026	39.122	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.054	-0.031	41.244	0.043	0.043	0.000	0.000	0.000	0.000
227	A	232	HIS	0	0.013	0.017	41.900	-0.089	-0.089	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.003	-0.005	36.858	0.001	0.001	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.041	-0.029	40.723	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.886	-0.938	43.359	-6.573	-6.573	0.000	0.000	0.000	0.000
231	A	236	GLN	0	-0.056	-0.030	40.590	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.014	0.018	42.655	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	238	PHE	0	-0.001	-0.003	37.482	-0.098	-0.098	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.803	-0.876	38.583	-7.405	-7.405	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.035	-0.017	39.445	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	241	SER	0	0.008	0.003	35.110	-0.169	-0.169	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.041	-0.026	27.166	0.081	0.081	0.000	0.000	0.000	0.000
238	A	243	SER	0	-0.014	-0.035	31.820	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	244	MET	0	0.057	0.032	32.778	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	245	GLN	0	-0.028	-0.009	34.009	0.289	0.289	0.000	0.000	0.000	0.000
241	A	246	ALA	0	-0.018	-0.004	31.694	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	247	ILE	0	-0.097	-0.060	31.269	0.251	0.251	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.036	-0.031	33.747	-0.207	-0.207	0.000	0.000	0.000	0.000
244	A	249	TYR	0	-0.009	-0.030	33.361	0.064	0.064	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.913	0.956	35.164	9.218	9.218	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.861	-0.955	37.098	-8.544	-8.544	0.000	0.000	0.000	0.000
247	A	252	LEU	0	-0.005	-0.006	40.575	0.222	0.222	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.072	0.045	41.587	0.203	0.203	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.021	-0.019	43.408	0.192	0.192	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.022	-0.005	45.856	0.145	0.145	0.000	0.000	0.000	0.000
251	A	256	ILE	0	0.003	0.011	43.953	0.151	0.151	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.809	0.887	46.143	7.027	7.027	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.016	0.020	50.353	0.108	0.108	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.073	-0.042	49.755	0.095	0.095	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.059	-0.033	46.585	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	261	SER	0	0.028	-0.002	50.287	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	262	MET	0	0.063	0.032	45.328	-0.140	-0.140	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.806	-0.891	46.914	-6.518	-6.518	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.031	-0.027	46.656	-0.228	-0.228	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.001	0.015	44.415	-0.172	-0.172	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.038	0.010	42.570	-0.264	-0.264	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.789	-0.877	41.787	-7.904	-7.904	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.951	0.976	41.330	7.083	7.083	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.034	0.051	36.495	-0.287	-0.287	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.809	0.895	37.073	7.267	7.267	0.000	0.000	0.000	0.000
266	A	271	GLN	0	-0.038	-0.022	36.875	-0.236	-0.236	0.000	0.000	0.000	0.000
267	A	272	HIS	0	0.032	0.016	34.773	-0.409	-0.409	0.000	0.000	0.000	0.000
268	A	273	SER	0	-0.017	-0.008	32.782	-0.483	-0.483	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.779	0.869	32.008	7.835	7.835	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.016	-0.009	32.103	-0.349	-0.349	0.000	0.000	0.000	0.000
271	A	276	TYR	0	0.005	0.002	25.826	-0.538	-0.538	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.016	0.011	27.752	-0.527	-0.527	0.000	0.000	0.000	0.000
273	A	278	LYS	1	0.830	0.898	26.969	9.957	9.957	0.000	0.000	0.000	0.000
274	A	279	ARG	1	0.966	0.997	26.243	10.428	10.428	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.055	0.024	22.049	-1.166	-1.166	0.000	0.000	0.000	0.000
276	A	281	LEU	0	0.007	0.006	22.156	-0.757	-0.757	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.028	-0.044	22.029	-0.457	-0.457	0.000	0.000	0.000	0.000
278	A	283	TRP	0	-0.001	0.027	16.033	-0.431	-0.431	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.052	0.018	15.731	-0.778	-0.778	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.757	0.879	17.378	13.632	13.632	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.098	-0.062	18.916	0.609	0.609	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.872	0.934	15.964	17.151	17.151	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.009	0.025	11.968	-1.528	-1.528	0.000	0.000	0.000	0.000
284	A	289	ASN	0	-0.030	-0.021	10.561	1.860	1.860	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.011	11.922	-1.517	-1.517	0.000	0.000	0.000	0.000
286	A	291	HIS	0	-0.009	-0.009	14.667	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	292	TRP	0	-0.045	-0.037	16.402	0.659	0.659	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.033	0.014	19.607	0.457	0.457	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.020	-0.021	22.432	0.345	0.345	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.970	0.963	26.018	11.235	11.235	0.000	0.000	0.000	0.000
291	A	296	GLU	-1	-0.818	-0.874	27.994	-9.896	-9.896	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.906	0.944	26.343	11.798	11.798	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.027	0.009	23.700	-0.065	-0.065	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.060	0.017	28.088	-0.199	-0.199	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.026	0.008	24.984	-0.385	-0.385	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.049	0.011	25.162	-0.331	-0.331	0.000	0.000	0.000	0.000
297	A	302	MET	0	0.017	0.028	25.415	-0.244	-0.244	0.000	0.000	0.000	0.000
298	A	303	MET	0	-0.042	-0.021	22.251	-0.533	-0.533	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.054	0.035	20.765	-0.848	-0.848	0.000	0.000	0.000	0.000
300	A	305	ASP	-1	-0.823	-0.897	21.096	-12.478	-12.478	0.000	0.000	0.000	0.000
301	A	306	GLU	-1	-0.919	-0.947	20.256	-14.984	-14.984	0.000	0.000	0.000	0.000
302	A	307	ILE	0	0.006	-0.002	15.705	-0.862	-0.862	0.000	0.000	0.000	0.000
303	A	308	THR	0	0.013	0.018	16.614	-0.661	-0.661	0.000	0.000	0.000	0.000
304	A	309	THR	0	-0.036	-0.021	18.067	-0.251	-0.251	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.038	-0.017	13.728	-0.250	-0.250	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.049	0.019	13.169	-1.525	-1.525	0.000	0.000	0.000	0.000
307	A	312	ASN	0	-0.022	0.011	14.097	-0.899	-0.899	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.805	0.887	13.682	17.778	17.778	0.000	0.000	0.000	0.000
309	A	314	ARG	1	0.753	0.857	6.284	34.775	34.775	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.013	-0.005	10.667	0.441	0.441	0.000	0.000	0.000	0.000

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