FMO DATABASE

FMODB ID: K9313

Calculation Name: 3WGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q890V3

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4621942.453457
FMO2-HF: Nuclear repulsion	4495983.79278
FMO2-HF: Total energy	-125958.660677
FMO2-MP2: Total energy	-126326.68754

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-49.585	-45.317	6.031	-4.894	-5.402	-0.048

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.982

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	6	ARG	1	0.859	0.945	3.800	39.195	41.189	-0.011	-0.869	-1.113	0.005
4	A	7	ILE	0	0.036	0.012	5.989	2.927	2.927	0.000	0.000	0.000	0.000
5	A	8	GLY	0	0.030	0.019	8.643	0.332	0.332	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.027	-0.009	12.064	0.533	0.533	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.028	0.023	14.602	0.503	0.503	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.033	0.024	18.175	0.488	0.488	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.005	-0.039	17.566	0.004	0.004	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.047	0.030	20.921	0.408	0.408	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.017	-0.015	21.776	-0.430	-0.430	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.062	0.043	19.050	-0.254	-0.254	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.078	0.044	17.619	-0.549	-0.549	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.833	0.915	16.753	11.155	11.155	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.029	0.011	17.182	-0.398	-0.398	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.006	-0.006	12.917	-0.533	-0.533	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.839	-0.892	12.770	-16.282	-16.282	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.812	0.887	12.547	12.325	12.325	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.056	0.034	13.462	-0.401	-0.401	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.008	-0.010	7.246	-0.547	-0.547	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.838	0.914	8.510	15.245	15.245	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.056	-0.015	10.534	0.141	0.141	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.040	-0.020	7.298	0.367	0.367	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.820	-0.905	6.330	-24.719	-24.719	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.887	-0.927	3.008	-33.544	-32.661	0.069	-0.271	-0.680	-0.001
26	A	29	MET	0	-0.056	-0.029	2.059	-12.830	-12.351	5.953	-3.597	-2.835	-0.051
27	A	30	GLU	-1	-0.833	-0.879	3.106	-34.591	-33.854	0.022	-0.130	-0.628	-0.001
28	A	31	LEU	0	-0.044	-0.007	4.548	0.982	0.962	-0.001	-0.005	0.026	0.000
29	A	32	GLH	0	-0.046	-0.065	6.512	0.766	0.766	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.013	-0.022	9.744	1.142	1.142	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.011	0.010	13.254	-0.273	-0.273	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.032	0.006	14.554	0.644	0.644	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.053	-0.034	18.786	0.449	0.449	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.944	0.946	22.230	11.188	11.188	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.875	0.946	25.359	9.696	9.696	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.822	-0.914	26.721	-9.614	-9.614	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.004	-0.004	27.536	-0.155	-0.155	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.010	-0.004	28.674	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.861	0.924	24.113	11.058	11.058	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.037	0.027	27.768	0.196	0.196	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.708	-0.857	25.944	-10.676	-10.676	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.148	-0.067	21.162	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.086	-0.056	22.636	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.019	0.024	20.897	-0.252	-0.252	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.002	-0.008	17.877	-0.288	-0.288	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.958	0.979	9.813	21.530	21.530	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.027	-0.007	15.823	-0.318	-0.318	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.013	0.011	16.849	0.285	0.285	0.000	0.000	0.000	0.000
49	A	52	HIS	0	0.044	0.047	19.637	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.021	-0.007	21.198	-0.387	-0.387	0.000	0.000	0.000	0.000
51	A	54	SER	0	-0.014	-0.030	22.635	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.929	0.963	18.430	14.630	14.630	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.040	-0.005	17.990	-0.632	-0.632	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.865	-0.946	17.941	-14.944	-14.944	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.003	0.005	18.785	-0.571	-0.571	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.057	-0.035	12.961	-0.396	-0.396	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.909	0.936	13.702	16.904	16.904	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.852	-0.908	12.618	-20.754	-20.754	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.025	-0.017	9.545	-2.600	-2.600	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.035	-0.028	8.928	-1.529	-1.529	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.832	-0.897	6.355	-38.008	-38.008	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.012	-0.005	9.271	1.708	1.708	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.014	0.026	11.500	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.009	-0.004	11.395	0.798	0.798	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.010	-0.013	15.234	0.371	0.371	0.000	0.000	0.000	0.000
66	A	69	CYS	0	-0.058	-0.021	17.176	0.187	0.187	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.035	-0.011	19.994	0.432	0.432	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.013	0.001	23.552	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.018	-0.029	26.215	0.205	0.205	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.075	0.036	27.809	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.003	-0.022	29.250	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.843	-0.897	27.941	-9.729	-9.729	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.058	-0.028	23.196	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.013	0.007	26.927	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.838	-0.923	29.447	-9.561	-9.561	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.017	-0.003	24.497	-0.471	-0.471	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.028	0.010	23.261	-0.494	-0.494	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.030	0.006	23.257	-0.545	-0.545	0.000	0.000	0.000	0.000
79	A	82	MET	0	0.013	0.021	24.522	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.020	0.001	18.664	-0.411	-0.411	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.042	0.027	19.884	-0.719	-0.719	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.057	-0.040	20.516	-0.328	-0.328	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.071	-0.049	19.208	-0.211	-0.211	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.002	-0.006	14.024	-0.947	-0.947	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.030	0.017	11.863	2.016	2.016	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.025	-0.012	15.197	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.031	0.021	14.112	0.100	0.100	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.788	-0.874	17.131	-12.441	-12.441	0.000	0.000	0.000	0.000
89	A	92	SER	0	0.041	0.005	20.211	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.055	-0.034	22.543	0.515	0.515	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.837	-0.918	25.790	-9.816	-9.816	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.010	0.011	28.249	0.409	0.409	0.000	0.000	0.000	0.000
93	A	96	HIS	0	0.057	-0.004	30.323	0.080	0.080	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.012	0.012	32.475	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.912	0.953	32.902	8.470	8.470	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.025	0.028	28.350	-0.160	-0.160	0.000	0.000	0.000	0.000
97	A	100	PRO	0	-0.007	-0.001	30.113	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.086	0.037	32.010	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	102	HIS	0	-0.070	-0.041	24.505	0.212	0.212	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.014	-0.001	25.186	-0.306	-0.306	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.934	-0.955	27.468	-9.255	-9.255	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.893	0.937	28.894	9.899	9.899	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.012	0.002	22.287	-0.204	-0.204	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.779	-0.853	24.358	-12.081	-12.081	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.859	-0.927	25.369	-10.218	-10.218	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.053	-0.026	23.745	-0.172	-0.172	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.007	-0.005	20.513	-0.328	-0.328	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.820	0.890	21.629	10.811	10.811	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.790	0.899	23.681	10.589	10.589	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.003	0.006	21.089	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.014	0.012	20.110	-0.652	-0.652	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.030	-0.006	16.771	-1.864	-1.864	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.019	-0.016	14.909	0.755	0.755	0.000	0.000	0.000	0.000
114	A	117	SER	0	-0.004	-0.019	16.957	-0.630	-0.630	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.049	-0.003	16.688	0.507	0.507	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.034	-0.018	19.573	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.054	-0.051	22.446	0.097	0.097	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.006	-0.002	18.005	0.345	0.345	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.073	0.027	20.996	0.127	0.127	0.000	0.000	0.000	0.000
120	A	123	TRP	0	-0.008	-0.010	21.854	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.767	-0.821	24.528	-9.113	-9.113	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.042	0.029	25.693	0.211	0.211	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.028	0.006	23.350	-0.338	-0.338	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.008	-0.007	20.637	0.221	0.221	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.017	-0.009	24.462	0.231	0.231	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.003	-0.006	26.767	0.335	0.335	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.038	0.024	22.422	0.257	0.257	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.030	-0.023	26.561	0.320	0.320	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.794	0.878	29.476	9.346	9.346	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.041	0.031	28.688	0.238	0.238	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.013	0.011	28.582	0.217	0.217	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.020	-0.010	31.331	0.211	0.211	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.916	-0.961	34.516	-7.692	-7.692	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.050	-0.034	33.373	0.150	0.150	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.031	-0.015	32.746	0.138	0.138	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.023	0.001	36.215	0.234	0.234	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.052	0.036	39.249	0.095	0.095	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.870	0.941	40.769	6.772	6.772	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.057	0.008	42.344	0.041	0.041	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.762	0.878	42.096	6.560	6.560	0.000	0.000	0.000	0.000
141	A	144	THR	0	0.056	0.036	35.563	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.034	-0.011	38.026	0.023	0.023	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.011	0.003	32.965	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.014	-0.005	35.118	0.219	0.219	0.000	0.000	0.000	0.000
145	A	148	TRP	0	-0.003	-0.013	31.717	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.017	-0.032	33.449	0.207	0.207	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.933	0.979	34.823	7.366	7.366	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.037	0.017	33.004	-0.195	-0.195	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.056	-0.003	32.572	0.202	0.202	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.063	0.012	33.417	-0.148	-0.148	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.042	-0.014	28.954	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.097	0.048	33.613	0.145	0.145	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.016	-0.003	35.613	0.042	0.042	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.014	-0.015	35.838	0.220	0.220	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.823	-0.904	34.842	-8.040	-8.040	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.080	-0.036	38.247	0.165	0.165	0.000	0.000	0.000	0.000
157	A	160	ILE	0	-0.013	-0.016	41.030	0.159	0.159	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.858	0.910	35.660	7.851	7.851	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.840	0.937	39.733	7.247	7.247	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.041	-0.007	44.283	0.099	0.099	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.011	-0.011	47.372	0.021	0.021	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.063	0.046	49.775	0.076	0.076	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.035	-0.010	44.377	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.895	0.965	44.316	6.402	6.402	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.024	-0.045	38.467	-0.304	-0.304	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.015	0.015	40.251	0.175	0.175	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.066	-0.022	35.197	-0.246	-0.246	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.005	-0.009	38.100	0.040	0.040	0.000	0.000	0.000	0.000
169	A	172	TYR	0	-0.055	-0.045	35.926	-0.297	-0.297	0.000	0.000	0.000	0.000
170	A	173	ILE	0	0.064	0.033	35.933	0.234	0.234	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.002	-0.029	37.593	-0.188	-0.188	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.025	0.003	37.170	0.155	0.155	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.030	0.030	40.158	0.067	0.067	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.813	0.876	42.526	6.641	6.641	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.044	0.020	43.905	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.048	0.025	43.881	0.024	0.024	0.000	0.000	0.000	0.000
177	A	180	LEU	0	-0.037	-0.010	37.751	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.775	-0.877	41.883	-6.717	-6.717	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.848	0.936	44.133	5.966	5.966	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.016	-0.015	40.988	0.016	0.016	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.788	0.851	36.502	7.517	7.517	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.042	-0.025	41.861	0.027	0.027	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.008	0.008	44.019	0.050	0.050	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.886	-0.948	44.875	-5.845	-5.845	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.050	-0.012	44.793	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	CYS	0	0.038	0.011	46.074	0.136	0.136	0.000	0.000	0.000	0.000
187	A	190	ASP	-1	-0.854	-0.902	46.045	-6.552	-6.552	0.000	0.000	0.000	0.000
188	A	191	PHE	0	-0.005	-0.007	43.344	0.051	0.051	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.010	-0.034	46.240	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.019	-0.046	42.836	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.842	0.920	44.583	5.862	5.862	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.847	-0.887	47.258	-6.002	-6.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.827	0.924	38.831	7.298	7.298	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.008	0.009	38.343	-0.269	-0.269	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.928	-0.944	42.437	-6.281	-6.281	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.026	0.018	39.657	-0.229	-0.229	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.015	-0.004	42.214	0.187	0.187	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.029	-0.018	42.068	-0.210	-0.210	0.000	0.000	0.000	0.000
199	A	202	TYR	0	0.026	0.003	41.735	0.095	0.095	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.007	-0.012	42.763	-0.169	-0.169	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.005	0.007	43.116	0.115	0.115	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.038	-0.023	45.861	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.913	-0.932	48.821	-5.612	-5.612	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.879	-0.927	50.003	-6.019	-6.019	0.000	0.000	0.000	0.000
205	A	208	ASN	0	-0.088	-0.047	52.224	0.065	0.065	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.029	0.011	54.151	0.095	0.095	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.916	-0.983	53.307	-5.448	-5.448	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.034	0.011	55.129	0.013	0.013	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.963	0.955	53.634	5.447	5.447	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.909	0.940	53.867	4.950	4.950	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.071	0.023	54.174	0.010	0.010	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.774	-0.888	50.169	-6.019	-6.019	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.180	-0.083	50.242	-0.164	-0.164	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.813	-0.914	50.102	-5.760	-5.760	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.031	-0.026	45.532	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.835	0.914	47.875	5.725	5.725	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.016	-0.010	49.795	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	221	MET	0	-0.024	0.010	44.845	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	222	PRO	0	0.012	-0.003	47.192	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.917	-0.949	42.747	-6.842	-6.842	0.000	0.000	0.000	0.000
221	A	224	TYR	0	-0.032	-0.024	38.773	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	225	PHE	0	0.050	-0.014	41.978	-0.118	-0.118	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.062	0.063	45.547	0.023	0.023	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.877	-0.930	45.796	-6.208	-6.208	0.000	0.000	0.000	0.000
225	A	228	TYR	0	-0.007	-0.005	41.198	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	229	ASN	0	-0.004	-0.006	46.746	0.133	0.133	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.023	0.005	45.593	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.005	0.003	46.945	0.195	0.195	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.014	-0.011	46.732	-0.146	-0.146	0.000	0.000	0.000	0.000
230	A	233	HIS	0	-0.003	0.011	45.944	0.186	0.186	0.000	0.000	0.000	0.000
231	A	234	PHE	0	-0.018	-0.004	46.915	-0.102	-0.102	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.029	-0.004	42.593	0.040	0.040	0.000	0.000	0.000	0.000
233	A	236	THR	0	0.003	-0.023	45.886	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.793	-0.900	41.302	-7.055	-7.055	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.873	-0.931	41.546	-6.652	-6.652	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.840	-0.934	41.533	-6.403	-6.403	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.011	0.008	38.728	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.925	0.960	34.197	7.818	7.818	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.074	-0.042	36.418	-0.261	-0.261	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.021	-0.004	37.835	-0.105	-0.105	0.000	0.000	0.000	0.000
241	A	244	HIS	0	0.016	0.032	37.252	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.025	0.036	31.894	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.008	0.003	32.558	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.046	-0.040	27.338	-0.214	-0.214	0.000	0.000	0.000	0.000
245	A	248	SER	0	0.031	0.026	28.368	-0.247	-0.247	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.050	-0.037	29.054	0.254	0.254	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.022	0.017	29.282	-0.163	-0.163	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.001	-0.004	30.329	0.169	0.169	0.000	0.000	0.000	0.000
249	A	252	PHE	0	-0.020	-0.016	31.763	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.001	0.014	30.746	0.133	0.133	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.001	0.000	33.616	-0.089	-0.089	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.787	0.881	36.210	7.772	7.772	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.052	0.035	37.889	0.048	0.048	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.031	0.001	41.433	0.037	0.037	0.000	0.000	0.000	0.000
255	A	258	ASN	0	-0.037	-0.001	42.996	0.191	0.191	0.000	0.000	0.000	0.000
256	A	259	THR	0	0.056	0.047	42.958	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.015	-0.034	45.501	0.104	0.104	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.032	0.013	48.740	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	262	GLY	0	-0.026	0.003	49.673	0.102	0.102	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.021	-0.010	46.890	0.024	0.024	0.000	0.000	0.000	0.000
261	A	264	LYS	1	0.910	0.945	45.643	6.027	6.027	0.000	0.000	0.000	0.000
262	A	265	GLN	0	-0.002	0.006	40.778	-0.117	-0.117	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.013	-0.006	38.819	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	267	MET	0	-0.017	0.006	33.310	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	268	GLU	-1	-0.726	-0.828	33.761	-7.893	-7.893	0.000	0.000	0.000	0.000
266	A	269	PHE	0	0.003	0.017	24.875	-0.200	-0.200	0.000	0.000	0.000	0.000
267	A	270	ASN	0	-0.094	-0.064	29.810	0.037	0.037	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.004	0.006	24.849	-0.328	-0.328	0.000	0.000	0.000	0.000
269	A	272	ASN	0	0.018	0.006	28.013	0.249	0.249	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.027	-0.012	24.164	-0.293	-0.293	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.857	-0.926	26.836	-9.318	-9.318	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.038	-0.061	23.715	0.182	0.182	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.032	0.014	23.851	-0.538	-0.538	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.023	0.004	23.208	-0.366	-0.366	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.769	-0.846	19.933	-12.539	-12.539	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.042	0.037	18.927	-0.693	-0.693	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.008	-0.012	19.293	-0.429	-0.429	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.020	-0.035	16.745	-0.482	-0.482	0.000	0.000	0.000	0.000
279	A	282	SER	0	0.004	-0.002	14.948	-0.990	-0.990	0.000	0.000	0.000	0.000
280	A	283	VAL	0	-0.045	-0.009	14.804	-0.796	-0.796	0.000	0.000	0.000	0.000
281	A	284	LEU	0	0.018	0.004	15.583	-0.583	-0.583	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.012	0.017	9.678	-0.904	-0.904	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.006	0.005	10.863	-1.408	-1.408	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.048	-0.010	12.241	-0.635	-0.635	0.000	0.000	0.000	0.000
285	A	288	SER	0	-0.011	-0.010	10.426	-0.140	-0.140	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.781	0.885	7.347	22.663	22.663	0.000	0.000	0.000	0.000
287	A	290	ALA	0	0.002	0.005	9.510	-0.956	-0.956	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.044	0.011	12.875	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	292	TYR	0	-0.008	0.003	3.999	-0.437	-0.242	-0.001	-0.022	-0.172	0.000
290	A	293	LYS	1	0.815	0.894	9.638	22.794	22.794	0.000	0.000	0.000	0.000
291	A	294	LEU	0	0.043	0.021	10.563	0.398	0.398	0.000	0.000	0.000	0.000
292	A	295	SER	0	-0.040	-0.011	11.256	0.285	0.285	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.813	0.906	6.952	33.265	33.265	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.852	-0.898	11.600	-18.943	-18.943	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.030	-0.007	14.838	1.142	1.142	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.871	0.950	16.515	14.757	14.757	0.000	0.000	0.000	0.000
297	A	300	LYS	1	0.849	0.911	17.030	16.505	16.505	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.023	0.010	19.905	0.637	0.637	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.031	-0.005	20.679	-0.724	-0.724	0.000	0.000	0.000	0.000
300	A	303	VAL	0	-0.047	-0.031	18.910	0.183	0.183	0.000	0.000	0.000	0.000
301	A	304	THR	0	0.009	-0.010	22.206	0.017	0.017	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.002	-0.022	20.380	-0.265	-0.265	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.049	-0.023	22.088	-0.063	-0.063	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.834	-0.894	22.224	-11.764	-11.764	0.000	0.000	0.000	0.000
305	A	308	ILE	0	-0.044	-0.022	17.242	-0.510	-0.510	0.000	0.000	0.000	0.000
306	A	309	PRO	0	0.025	0.023	18.685	0.347	0.347	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.060	0.006	18.360	-0.717	-0.717	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.005	0.007	16.950	-0.520	-0.520	0.000	0.000	0.000	0.000
309	A	312	TYR	0	-0.053	-0.059	14.031	-0.813	-0.813	0.000	0.000	0.000	0.000
310	A	313	LEU	0	0.001	0.011	12.804	-1.427	-1.427	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.004	-0.005	12.480	-0.821	-0.821	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.010	0.010	8.168	-0.482	-0.482	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.815	0.908	9.899	15.486	15.486	0.000	0.000	0.000	0.000
314	A	317	THR	0	0.007	-0.027	12.023	0.220	0.220	0.000	0.000	0.000	0.000
315	A	318	PRO	0	-0.007	-0.033	13.925	1.034	1.034	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.960	-0.985	16.910	-14.531	-14.531	0.000	0.000	0.000	0.000
317	A	320	GLU	-1	-0.797	-0.867	13.848	-18.799	-18.799	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.010	0.000	15.731	0.755	0.755	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.926	0.970	19.113	14.622	14.622	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.948	0.978	21.540	13.145	13.145	0.000	0.000	0.000	0.000
321	A	324	GLU	-1	-0.881	-0.919	18.682	-14.751	-14.751	0.000	0.000	0.000	0.000
322	A	325	LEU	0	-0.020	-0.020	19.136	0.327	0.327	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.040	0.011	23.242	0.387	0.387	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)