FMO DATABASE

FMODB ID: 395YL

Calculation Name: 3U9L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U9L

Chain ID: A

ChEMBL ID:

UniProt ID: Q92W71

Base Structure: X-ray

Registration Date: 2023-09-20

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3698169.26502
FMO2-HF: Nuclear repulsion	3591669.129156
FMO2-HF: Total energy	-106500.135864
FMO2-MP2: Total energy	-106815.042857

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-222.942	-216.992	23.253	-13.153	-16.051	-0.146

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.910

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	5	ILE	0	0.032	0.011	3.438	-10.267	-7.625	0.022	-1.171	-1.493	0.002
4	A	6	ILE	0	-0.002	0.001	5.531	5.691	5.691	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.007	0.024	8.297	-1.187	-1.187	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.019	0.021	11.349	1.385	1.385	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.042	0.027	14.025	0.114	0.114	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.026	-0.024	17.476	0.205	0.205	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.006	-0.005	15.514	0.441	0.441	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.015	0.014	17.374	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.008	-0.020	19.805	0.240	0.240	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.040	0.027	20.448	-0.285	-0.285	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.089	0.033	19.465	-0.663	-0.663	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.028	0.012	17.303	-0.922	-0.922	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.888	0.970	15.609	15.087	15.087	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.075	0.046	15.288	-1.166	-1.166	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.010	-0.021	13.056	-0.949	-0.949	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.037	-0.032	11.274	-1.793	-1.793	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.898	-0.949	10.252	-22.684	-22.684	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.049	0.025	10.631	-1.888	-1.888	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.050	-0.036	7.873	-1.469	-1.469	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.001	-0.005	6.017	-3.934	-3.934	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.045	0.032	6.272	-3.816	-3.816	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.096	-0.037	6.954	0.335	0.335	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.009	0.007	4.309	0.165	0.457	-0.001	-0.077	-0.214	0.000
26	A	28	HIS	0	-0.029	-0.022	2.203	-31.733	-26.613	4.505	-4.299	-5.326	-0.053
27	A	29	ARG	1	0.859	0.937	2.132	57.838	59.120	3.104	-0.862	-3.525	-0.011
28	A	30	VAL	0	-0.028	-0.004	3.100	10.022	9.737	0.096	0.426	-0.238	-0.001
29	A	31	TYR	0	-0.070	-0.067	6.860	1.341	1.341	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.028	0.001	9.854	1.983	1.983	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.039	-0.019	12.763	1.236	1.236	0.000	0.000	0.000	0.000
32	A	34	MET	0	-0.101	-0.052	15.733	1.036	1.036	0.000	0.000	0.000	0.000
33	A	35	ARG	1	1.010	1.027	19.428	13.909	13.909	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.800	-0.882	22.850	-11.975	-11.975	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.039	-0.026	18.308	0.101	0.101	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.009	-0.008	21.646	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.040	0.035	24.251	0.367	0.367	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.939	0.967	26.205	10.788	10.788	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.061	-0.054	21.409	0.067	0.067	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.058	0.049	21.660	-0.765	-0.765	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.073	0.020	21.776	-0.356	-0.356	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.066	-0.036	20.189	-0.362	-0.362	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.008	-0.004	16.703	-1.023	-1.023	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.978	-0.982	17.036	-14.699	-14.699	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.036	-0.021	18.210	-0.536	-0.536	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.011	0.006	13.255	-0.480	-0.480	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.021	-0.020	13.347	-1.637	-1.637	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.039	-0.019	13.846	-0.889	-0.889	0.000	0.000	0.000	0.000
49	A	53	PHE	0	0.061	0.032	11.400	-0.397	-0.397	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.006	-0.009	9.526	-0.759	-0.759	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.921	0.954	10.407	19.047	19.047	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.975	-0.974	12.501	-18.406	-18.406	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.048	-0.026	11.673	0.841	0.841	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.976	-0.968	8.993	-34.583	-34.583	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.000	0.011	6.379	-4.564	-4.564	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.805	-0.890	1.768	-110.995	-114.306	15.529	-7.126	-5.091	-0.083
57	A	61	LEU	0	-0.008	-0.005	4.322	-1.111	-0.995	-0.001	-0.037	-0.078	0.000
58	A	62	ARG	1	0.874	0.932	4.856	47.891	47.891	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.002	0.013	9.444	0.710	0.710	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.033	-0.017	13.099	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.819	-0.923	15.087	-13.766	-13.766	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.034	-0.034	16.852	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.864	-0.936	19.841	-12.078	-12.078	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.020	-0.020	21.362	0.176	0.176	0.000	0.000	0.000	0.000
65	A	69	GLN	0	0.002	-0.003	23.700	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.004	0.017	25.883	0.386	0.386	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.053	-0.037	24.359	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	72	VAL	0	0.051	0.030	24.751	-0.424	-0.424	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.000	0.003	22.797	-0.711	-0.711	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.011	-0.010	20.398	-0.807	-0.807	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.854	-0.940	19.913	-13.810	-13.810	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.956	0.997	19.278	14.914	14.914	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.007	-0.007	16.723	-0.854	-0.854	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.043	-0.025	15.621	-1.543	-1.543	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.892	-0.956	15.769	-16.516	-16.516	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.082	-0.048	14.766	0.483	0.483	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.024	0.024	10.108	-0.986	-0.986	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.059	-0.012	11.697	-1.654	-1.654	0.000	0.000	0.000	0.000
79	A	83	GLY	0	-0.025	-0.012	13.450	-0.453	-0.453	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.936	-0.949	8.717	-30.303	-30.303	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.824	-0.910	6.819	-43.841	-43.841	0.000	0.000	0.000	0.000
82	A	86	GLY	0	-0.060	-0.028	9.188	-0.376	-0.376	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.797	0.870	4.708	36.870	36.964	-0.001	-0.007	-0.086	0.000
84	A	88	ILE	0	0.031	0.009	9.376	-2.025	-2.025	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.817	-0.885	5.878	-31.450	-31.450	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.021	-0.019	7.848	2.083	2.083	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.004	0.007	10.506	-1.396	-1.396	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.010	-0.013	11.249	1.050	1.050	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.035	-0.024	15.176	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	94	ASN	0	-0.005	-0.016	18.381	0.757	0.757	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.071	-0.021	20.072	0.506	0.506	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.054	0.021	22.235	0.262	0.262	0.000	0.000	0.000	0.000
93	A	97	HIS	0	-0.029	-0.014	25.748	-0.367	-0.367	0.000	0.000	0.000	0.000
94	A	98	MET	0	0.008	0.015	28.973	0.081	0.081	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.006	-0.007	32.148	0.011	0.011	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.004	-0.011	35.899	0.017	0.017	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.055	0.009	38.993	0.082	0.082	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.012	0.016	42.419	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.008	-0.019	43.038	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.819	-0.868	44.011	-6.255	-6.255	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.014	0.023	45.972	0.067	0.067	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.039	-0.021	39.298	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	107	THR	0	0.050	0.031	43.090	0.045	0.045	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.014	-0.011	42.128	-0.198	-0.198	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.872	-0.951	40.601	-7.444	-7.444	0.000	0.000	0.000	0.000
106	A	110	GLN	0	0.090	0.067	38.650	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	111	PHE	0	-0.013	-0.014	37.184	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.065	-0.032	36.339	-0.271	-0.271	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.914	-0.951	33.713	-9.432	-9.432	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.001	-0.002	32.477	-0.419	-0.419	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.039	0.011	31.447	-0.415	-0.415	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.822	-0.917	30.548	-10.698	-10.698	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.012	0.004	27.244	-0.478	-0.478	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.065	-0.038	26.676	-0.846	-0.846	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.010	0.009	26.724	-0.306	-0.306	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.030	0.003	27.065	-0.339	-0.339	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.013	-0.008	24.168	-0.354	-0.354	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.005	-0.021	22.568	-0.474	-0.474	0.000	0.000	0.000	0.000
119	A	123	GLN	0	0.061	0.059	23.064	-0.554	-0.554	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.793	0.899	24.681	10.911	10.911	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.059	0.024	18.416	-0.315	-0.315	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.016	0.008	20.038	-1.151	-1.151	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.904	0.948	21.210	10.883	10.883	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.019	0.032	20.419	0.123	0.123	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.013	-0.009	16.036	-0.382	-0.382	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.017	0.002	17.206	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.083	-0.027	19.163	0.075	0.075	0.000	0.000	0.000	0.000
128	A	132	HIS	0	0.059	0.025	15.372	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	133	MET	0	0.012	0.025	12.936	0.013	0.013	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.914	0.954	15.778	12.909	12.909	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.868	0.939	17.776	15.172	15.172	0.000	0.000	0.000	0.000
132	A	136	GLN	0	0.000	0.003	12.657	0.238	0.238	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.879	0.955	15.071	13.169	13.169	0.000	0.000	0.000	0.000
134	A	138	HIS	0	0.012	0.010	9.199	-0.478	-0.478	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.055	0.032	11.732	-0.503	-0.503	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.062	-0.025	10.817	1.159	1.159	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.003	0.003	13.149	-1.024	-1.024	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.010	-0.003	11.992	0.564	0.564	0.000	0.000	0.000	0.000
139	A	143	TRP	0	0.036	0.005	16.152	-0.257	-0.257	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.004	0.015	17.435	0.067	0.067	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.045	-0.073	20.946	0.453	0.453	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.022	-0.050	24.323	-0.253	-0.253	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.012	-0.052	27.164	0.107	0.107	0.000	0.000	0.000	0.000
144	A	148	SER	0	0.068	0.023	29.227	0.171	0.171	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.116	-0.065	29.510	0.295	0.295	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.059	-0.030	31.312	0.158	0.158	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.080	0.058	32.947	0.070	0.070	0.000	0.000	0.000	0.000
148	A	152	GLY	0	-0.055	-0.015	34.110	0.154	0.154	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.044	-0.011	34.717	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	154	PRO	0	-0.026	-0.003	36.194	0.206	0.206	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.032	0.005	39.106	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	156	TYR	0	0.018	-0.005	40.677	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.066	0.049	34.783	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.011	-0.003	36.773	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.042	0.032	36.886	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	160	TYR	0	0.002	0.004	28.858	-0.344	-0.344	0.000	0.000	0.000	0.000
157	A	161	PHE	0	0.047	-0.003	32.669	-0.309	-0.309	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.019	0.019	33.576	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.003	-0.001	31.425	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.899	0.952	24.960	11.417	11.417	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.041	0.026	29.159	-0.218	-0.218	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.041	-0.010	31.127	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	167	MET	0	-0.038	-0.010	23.725	-0.260	-0.260	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.746	-0.811	26.134	-11.121	-11.121	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.003	0.000	27.072	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.002	-0.005	25.673	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.009	0.009	22.808	-0.175	-0.175	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.030	-0.024	23.802	-0.176	-0.176	0.000	0.000	0.000	0.000
169	A	173	GLN	0	-0.008	0.002	26.092	0.081	0.081	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.007	-0.034	22.632	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.007	0.018	21.896	-0.191	-0.191	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.903	0.950	22.949	10.244	10.244	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.945	-0.968	25.843	-10.153	-10.153	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.006	-0.012	19.868	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.055	0.053	21.025	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.798	0.863	21.329	9.325	9.325	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.075	-0.051	20.412	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.017	0.010	17.588	-0.482	-0.482	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.063	-0.011	16.095	-0.602	-0.602	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.782	-0.908	14.107	-14.786	-14.786	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.023	-0.028	16.490	-0.365	-0.365	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.043	-0.012	15.740	0.238	0.238	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.039	-0.018	17.806	-0.457	-0.457	0.000	0.000	0.000	0.000
184	A	188	ILE	0	0.025	0.012	16.375	0.225	0.225	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.033	-0.024	20.367	0.175	0.175	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.013	0.006	22.303	0.167	0.167	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.065	0.029	24.658	0.270	0.270	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.060	-0.020	27.714	-0.299	-0.299	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.018	0.001	24.438	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.042	-0.032	32.263	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	204	GLY	0	0.012	0.010	33.760	0.202	0.202	0.000	0.000	0.000	0.000
192	A	205	VAL	0	0.005	-0.003	36.545	0.018	0.018	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.028	-0.017	40.149	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.895	-0.949	41.949	-7.689	-7.689	0.000	0.000	0.000	0.000
195	A	208	ASP	-1	-0.923	-0.951	44.121	-6.280	-6.280	0.000	0.000	0.000	0.000
196	A	209	HIS	0	0.007	-0.014	44.555	0.112	0.112	0.000	0.000	0.000	0.000
197	A	210	ALA	0	0.009	0.007	48.862	0.067	0.067	0.000	0.000	0.000	0.000
198	A	211	ARG	1	0.884	0.931	49.584	6.306	6.306	0.000	0.000	0.000	0.000
199	A	212	GLN	0	0.011	-0.005	44.898	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	213	ALA	0	0.004	-0.004	49.287	0.044	0.044	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.961	-0.983	52.308	-5.727	-5.727	0.000	0.000	0.000	0.000
202	A	215	TYR	0	-0.132	-0.089	49.680	0.022	0.022	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-1.000	-1.004	48.226	-6.561	-6.561	0.000	0.000	0.000	0.000
204	A	217	ALA	0	-0.017	0.000	52.401	0.067	0.067	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.006	0.013	55.247	0.134	0.134	0.000	0.000	0.000	0.000
206	A	219	PRO	0	-0.015	-0.031	55.114	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.035	-0.017	49.911	-0.158	-0.158	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.088	0.057	51.068	-0.142	-0.142	0.000	0.000	0.000	0.000
209	A	222	GLY	0	-0.017	-0.010	50.443	0.013	0.013	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.025	0.021	46.567	-0.125	-0.125	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.025	-0.001	44.707	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.918	-0.978	43.974	-7.447	-7.447	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.970	-0.970	44.857	-6.513	-6.513	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.028	-0.016	40.698	-0.106	-0.106	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.921	0.958	39.636	7.617	7.617	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.956	0.989	40.086	6.587	6.587	0.000	0.000	0.000	0.000
217	A	230	ALA	0	-0.006	-0.008	41.670	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	231	PHE	0	0.012	-0.011	37.090	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	232	ALA	0	-0.016	0.002	36.755	-0.206	-0.206	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.032	-0.021	37.229	-0.123	-0.123	0.000	0.000	0.000	0.000
221	A	234	ILE	0	-0.030	-0.005	36.045	0.067	0.067	0.000	0.000	0.000	0.000
222	A	235	VAL	0	-0.034	-0.006	31.729	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	236	PRO	0	-0.008	0.002	31.882	0.136	0.136	0.000	0.000	0.000	0.000
224	A	237	PRO	0	-0.001	-0.011	32.403	-0.239	-0.239	0.000	0.000	0.000	0.000
225	A	238	ASP	-1	-0.944	-0.965	30.440	-9.871	-9.871	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.021	0.005	28.369	-0.396	-0.396	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.806	-0.914	23.993	-13.119	-13.119	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.002	-0.007	22.219	-0.301	-0.301	0.000	0.000	0.000	0.000
229	A	242	SER	0	-0.030	-0.026	19.659	-0.550	-0.550	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.022	0.016	18.844	-0.644	-0.644	0.000	0.000	0.000	0.000
231	A	244	VAL	0	-0.038	-0.011	18.416	-0.285	-0.285	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.005	0.010	15.334	-0.525	-0.525	0.000	0.000	0.000	0.000
233	A	246	ASP	-1	-0.894	-0.953	14.299	-18.084	-18.084	0.000	0.000	0.000	0.000
234	A	247	ALA	0	-0.077	-0.042	14.700	-0.257	-0.257	0.000	0.000	0.000	0.000
235	A	248	ILE	0	0.019	0.006	11.857	-0.248	-0.248	0.000	0.000	0.000	0.000
236	A	249	VAL	0	0.015	0.016	9.341	-0.994	-0.994	0.000	0.000	0.000	0.000
237	A	250	ARG	1	0.973	0.983	10.066	14.615	14.615	0.000	0.000	0.000	0.000
238	A	251	VAL	0	0.004	0.017	12.263	0.206	0.206	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.009	-0.006	6.521	0.176	0.176	0.000	0.000	0.000	0.000
240	A	253	GLY	0	-0.025	-0.012	7.784	-0.468	-0.468	0.000	0.000	0.000	0.000
241	A	254	THR	0	-0.050	-0.009	8.786	1.042	1.042	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.059	-0.039	10.448	-0.449	-0.449	0.000	0.000	0.000	0.000
243	A	256	SER	0	-0.014	-0.011	10.695	0.387	0.387	0.000	0.000	0.000	0.000
244	A	257	GLY	0	-0.019	-0.010	12.220	0.496	0.496	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.881	0.934	14.861	14.571	14.571	0.000	0.000	0.000	0.000
246	A	259	ARG	1	0.838	0.938	8.773	18.647	18.647	0.000	0.000	0.000	0.000
247	A	260	PRO	0	0.025	0.032	16.033	0.528	0.528	0.000	0.000	0.000	0.000
248	A	261	PHE	0	-0.013	-0.021	18.376	-0.436	-0.436	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.759	0.852	20.881	10.551	10.551	0.000	0.000	0.000	0.000
250	A	263	VAL	0	0.002	0.009	17.803	0.030	0.030	0.000	0.000	0.000	0.000
251	A	264	HIS	0	0.009	0.013	21.121	-0.264	-0.264	0.000	0.000	0.000	0.000
252	A	265	VAL	0	-0.036	-0.026	20.543	-0.175	-0.175	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.753	-0.892	23.951	-9.874	-9.874	0.000	0.000	0.000	0.000
254	A	267	PRO	0	0.035	0.028	26.565	0.226	0.226	0.000	0.000	0.000	0.000
255	A	268	ALA	0	-0.009	-0.005	29.481	0.257	0.257	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-1.004	-0.975	30.363	-9.186	-9.186	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.803	-0.857	32.044	-9.085	-9.085	0.000	0.000	0.000	0.000
258	A	271	GLY	0	0.053	0.018	32.848	0.236	0.236	0.000	0.000	0.000	0.000
259	A	272	ALA	0	-0.007	-0.008	29.471	0.020	0.020	0.000	0.000	0.000	0.000
260	A	273	ASP	-1	-0.860	-0.933	28.562	-9.342	-9.342	0.000	0.000	0.000	0.000
261	A	274	VAL	0	-0.006	0.003	29.570	0.029	0.029	0.000	0.000	0.000	0.000
262	A	275	GLY	0	0.016	0.001	32.872	0.113	0.113	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.014	-0.035	28.138	0.046	0.046	0.000	0.000	0.000	0.000
264	A	277	SER	0	-0.029	0.024	29.400	0.011	0.011	0.000	0.000	0.000	0.000
265	A	278	VAL	0	0.030	0.010	30.298	0.110	0.110	0.000	0.000	0.000	0.000
266	A	279	LEU	0	-0.026	-0.028	31.441	0.077	0.077	0.000	0.000	0.000	0.000
267	A	280	ASP	-1	-0.850	-0.943	26.822	-10.198	-10.198	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.905	0.962	29.787	8.361	8.361	0.000	0.000	0.000	0.000
269	A	282	LEU	0	0.022	0.003	32.189	0.102	0.102	0.000	0.000	0.000	0.000
270	A	283	ARG	1	0.939	0.973	29.692	9.273	9.273	0.000	0.000	0.000	0.000
271	A	284	ALA	0	0.001	-0.003	29.405	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.945	-0.963	31.283	-7.366	-7.366	0.000	0.000	0.000	0.000
273	A	286	MET	0	0.002	-0.003	34.837	0.244	0.244	0.000	0.000	0.000	0.000
274	A	287	LEU	0	0.005	-0.001	29.520	0.086	0.086	0.000	0.000	0.000	0.000
275	A	288	HIS	0	-0.023	-0.023	30.278	0.147	0.147	0.000	0.000	0.000	0.000
276	A	289	ARG	1	0.910	0.968	34.315	7.107	7.107	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.042	-0.023	35.471	0.165	0.165	0.000	0.000	0.000	0.000
278	A	291	GLY	0	0.010	0.023	35.621	0.037	0.037	0.000	0.000	0.000	0.000
279	A	292	LEU	0	-0.032	-0.024	31.634	-0.130	-0.130	0.000	0.000	0.000	0.000
280	A	293	SER	0	0.036	0.012	30.215	-0.305	-0.305	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.804	-0.895	27.037	-9.859	-9.859	0.000	0.000	0.000	0.000
282	A	295	LEU	0	-0.016	0.003	25.524	-0.372	-0.372	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.076	-0.029	25.246	-0.314	-0.314	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.902	0.942	21.162	10.438	10.438	0.000	0.000	0.000	0.000
285	A	298	PRO	0	0.006	0.022	18.168	0.193	0.193	0.000	0.000	0.000	0.000
286	A	299	ARG	1	0.942	0.980	18.400	10.675	10.675	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)