FMO DATABASE

FMODB ID: LNQ89

Calculation Name: 2EQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EQ5

Chain ID: A

ChEMBL ID:

UniProt ID: O58781

Base Structure: X-ray

Registration Date: 2023-09-22

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2456598.44725
FMO2-HF: Nuclear repulsion	2375954.36619
FMO2-HF: Total energy	-80644.08106
FMO2-MP2: Total energy	-80882.777123

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.
-159.193	-150.369	18.212	-12.555	-14.479	-0.13

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 : 0.860 / q_NPA : 0.925

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	THR	0	-0.018	-0.025	2.803	-10.215	-7.004	0.356	-1.752	-1.815	-0.005
4	A	6	ILE	0	-0.027	-0.008	5.228	3.945	3.996	-0.001	-0.002	-0.047	0.000
5	A	7	GLY	0	0.055	0.028	8.288	-0.307	-0.307	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.056	-0.031	11.697	0.741	0.741	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.026	0.005	13.765	0.522	0.522	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.802	0.886	16.573	16.904	16.904	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.017	-0.010	19.758	0.323	0.323	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.027	-0.001	22.790	0.563	0.563	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.067	-0.039	23.012	-0.447	-0.447	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.021	-0.027	20.491	0.111	0.111	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.863	-0.939	21.817	-12.372	-12.372	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.874	-0.912	20.243	-14.947	-14.947	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.885	0.909	14.664	17.983	17.983	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.791	-0.882	14.936	-20.146	-20.146	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.004	-0.012	16.304	-0.992	-0.992	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.002	0.015	16.564	-0.499	-0.499	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.015	-0.024	12.467	-1.797	-1.797	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.032	0.006	12.708	-1.819	-1.819	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.038	0.001	13.456	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.066	0.029	10.468	-0.814	-0.814	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.954	0.969	8.910	19.779	19.779	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.000	0.012	9.505	-1.742	-1.742	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.001	0.005	7.858	-1.008	-1.008	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.809	-0.899	4.884	-44.801	-44.801	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.051	-0.021	5.475	-4.782	-4.782	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.018	0.008	8.112	0.693	0.693	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.015	-0.009	7.286	1.788	1.788	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.068	0.031	3.485	-6.771	-5.948	0.010	-0.314	-0.518	-0.001
31	A	33	GLU	-1	-0.827	-0.892	1.767	-79.216	-80.763	12.024	-5.559	-4.918	-0.069
32	A	34	LEU	0	-0.025	-0.010	2.359	-1.949	0.099	3.853	-2.695	-3.205	-0.027
33	A	35	LYS	1	0.806	0.893	2.407	19.463	23.587	1.964	-2.201	-3.888	-0.028
34	A	36	VAL	0	-0.032	-0.019	3.874	5.493	5.607	0.006	-0.032	-0.088	0.000
35	A	37	VAL	0	0.000	0.013	7.662	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.001	-0.004	10.286	1.151	1.151	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.772	0.850	13.579	18.589	18.589	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.019	0.009	17.075	-0.217	-0.217	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.000	0.017	20.566	0.081	0.081	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.731	-0.825	23.763	-11.791	-11.791	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.900	-0.955	26.465	-9.950	-9.950	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.006	0.001	27.874	0.195	0.195	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.043	0.009	28.022	-0.339	-0.339	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.902	0.950	28.876	8.881	8.881	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.027	0.006	27.256	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.044	-0.012	26.053	0.360	0.360	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.017	0.012	28.920	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.028	-0.022	31.742	0.026	0.026	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.779	-0.877	33.066	-8.500	-8.500	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.900	-0.916	34.673	-8.200	-8.200	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.051	0.004	31.280	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.903	-0.956	28.658	-10.888	-10.888	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.849	0.890	29.483	8.468	8.468	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.891	-0.930	31.581	-9.798	-9.798	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.040	0.015	26.270	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.803	-0.877	26.391	-10.780	-10.780	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.002	-0.001	26.088	-0.396	-0.396	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.784	0.888	25.411	10.276	10.276	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.008	-0.006	21.111	-0.602	-0.602	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.020	-0.017	21.327	-0.597	-0.597	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.816	0.885	22.187	11.460	11.460	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.018	0.002	17.809	-0.383	-0.383	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.002	0.001	17.329	-0.820	-0.820	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.864	0.933	17.499	11.870	11.870	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.865	-0.918	18.481	-13.568	-13.568	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.018	0.004	12.864	-0.491	-0.491	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.795	-0.904	13.946	-15.810	-15.810	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.801	0.884	15.836	12.810	12.810	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.832	-0.878	13.180	-18.460	-18.460	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.022	0.008	12.621	-0.943	-0.943	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.077	-0.034	9.282	-1.662	-1.662	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.808	-0.911	6.798	-30.469	-30.469	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.019	-0.029	9.786	1.714	1.714	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.001	0.008	11.283	-0.912	-0.912	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.012	0.002	11.312	0.423	0.423	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.013	0.010	14.744	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.017	0.015	15.953	0.223	0.223	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.027	-0.011	18.483	0.531	0.531	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.039	0.018	22.067	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.044	0.008	23.932	0.324	0.324	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.790	-0.869	22.831	-13.436	-13.436	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.073	0.050	23.411	0.201	0.201	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.082	0.029	23.809	-0.566	-0.566	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.056	-0.003	20.722	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.881	-0.942	22.871	-10.530	-10.530	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.789	0.866	25.655	10.392	10.392	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.043	0.008	19.654	0.045	0.045	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.822	0.903	19.763	13.847	13.847	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.820	0.919	22.411	10.501	10.501	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.044	-0.017	23.554	0.401	0.401	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.010	0.013	17.577	0.034	0.034	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.036	-0.022	18.844	0.589	0.589	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.048	0.000	13.468	-0.205	-0.205	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.055	-0.032	13.389	0.826	0.826	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.034	0.020	14.953	-0.743	-0.743	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.032	-0.001	13.344	0.913	0.913	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.059	0.036	17.083	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.011	0.013	18.762	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.079	0.045	19.909	0.164	0.164	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.059	-0.066	21.801	0.051	0.051	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.064	-0.044	18.334	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.002	-0.001	20.316	0.033	0.033	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.014	-0.019	22.103	0.344	0.344	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.008	-0.001	22.047	0.310	0.310	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.027	-0.024	17.422	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.023	0.018	22.073	0.098	0.098	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.003	-0.002	25.282	0.318	0.318	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.083	-0.026	22.828	0.289	0.289	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.036	-0.022	20.459	-0.346	-0.346	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.016	-0.004	26.342	0.336	0.336	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.928	0.953	29.667	9.258	9.258	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.814	0.900	32.420	9.041	9.041	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.026	0.016	28.933	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.022	0.018	30.765	0.403	0.403	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.045	-0.026	28.715	-0.489	-0.489	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.003	0.002	28.591	0.375	0.375	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.001	0.002	28.263	-0.847	-0.847	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.001	-0.021	28.135	0.072	0.072	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.024	-0.038	30.450	0.324	0.324	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.802	-0.878	28.788	-10.506	-10.506	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.845	-0.899	33.187	-8.818	-8.818	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.017	-0.047	30.354	-0.437	-0.437	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.006	0.006	27.571	0.201	0.201	0.000	0.000	0.000	0.000
124	A	126	LYN	0	0.062	0.024	28.632	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.017	0.008	25.731	0.128	0.128	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.008	0.009	25.586	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.839	0.891	28.853	9.118	9.118	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.066	-0.040	30.862	0.309	0.309	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.056	-0.024	25.446	0.100	0.100	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.006	0.017	28.215	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.046	0.032	31.167	0.223	0.223	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.044	-0.038	34.719	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.025	-0.015	32.566	0.188	0.188	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.047	-0.008	32.125	-0.189	-0.189	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.032	-0.002	34.376	0.286	0.286	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.011	-0.012	35.357	0.275	0.275	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.816	-0.878	33.966	-9.474	-9.474	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.813	-0.906	33.784	-8.291	-8.291	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.011	0.015	32.964	-0.353	-0.353	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.007	0.005	31.331	0.245	0.245	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.022	-0.031	34.383	0.072	0.072	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.035	-0.018	37.736	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.061	-0.020	31.842	0.014	0.014	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.029	-0.008	34.594	0.136	0.136	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.026	-0.013	29.656	-0.490	-0.490	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.050	0.017	24.473	0.166	0.166	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.004	-0.010	25.858	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.741	-0.869	28.656	-9.333	-9.333	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.041	-0.010	27.333	0.197	0.197	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.030	-0.011	24.720	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.065	-0.038	28.835	0.248	0.248	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.874	-0.946	32.671	-9.180	-9.180	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.021	-0.017	34.756	0.032	0.032	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.074	0.034	33.431	0.059	0.059	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.958	0.986	28.849	10.391	10.391	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.882	0.928	31.726	7.938	7.938	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.769	-0.839	34.883	-8.203	-8.203	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.009	0.001	28.645	0.044	0.044	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.026	0.010	30.675	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.067	-0.040	32.624	0.094	0.094	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.004	0.012	32.974	0.118	0.118	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.035	0.015	30.539	0.026	0.026	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.820	0.901	32.410	9.003	9.003	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.803	0.893	35.575	8.600	8.600	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.029	-0.013	31.582	0.158	0.158	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.888	0.939	33.410	9.500	9.500	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.935	-0.962	35.437	-7.676	-7.676	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.790	0.904	37.675	8.565	8.565	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.019	0.014	38.153	0.014	0.014	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.041	-0.020	32.385	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.837	-0.915	31.583	-9.466	-9.466	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.012	0.001	26.081	-0.311	-0.311	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.012	0.003	27.396	0.360	0.360	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.014	0.012	24.916	-0.555	-0.555	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.001	-0.006	22.781	0.491	0.491	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.012	-0.001	24.140	-0.484	-0.484	0.000	0.000	0.000	0.000
177	A	179	CYS	0	-0.033	-0.034	25.186	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.032	-0.025	19.723	0.042	0.042	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.017	0.010	20.572	-0.561	-0.561	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.004	-0.015	22.502	-0.221	-0.221	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.013	-0.020	17.405	0.177	0.177	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.103	-0.044	18.380	-0.770	-0.770	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.047	-0.014	19.418	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.003	0.011	19.484	0.243	0.243	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.011	-0.002	20.193	0.216	0.216	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.029	0.015	20.778	0.371	0.371	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.041	0.018	20.175	0.430	0.430	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.017	-0.008	22.958	0.475	0.475	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.018	-0.012	25.964	0.540	0.540	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.877	-0.942	23.564	-13.343	-13.343	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.961	-0.975	26.708	-11.267	-11.267	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.885	-0.925	28.440	-8.999	-8.999	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.048	-0.028	29.778	0.409	0.409	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.003	0.014	29.936	0.272	0.272	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.079	-0.049	29.152	0.219	0.219	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.017	0.014	24.118	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.013	-0.002	24.139	0.424	0.424	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.023	-0.011	20.647	-0.753	-0.753	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.726	-0.853	17.583	-16.898	-16.898	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.017	0.003	18.532	-0.807	-0.807	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.016	0.002	13.785	-0.530	-0.530	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.023	0.014	12.960	-1.596	-1.596	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.021	0.010	14.236	-1.024	-1.024	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.050	-0.047	14.764	-0.507	-0.507	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.025	0.005	11.305	-0.718	-0.718	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.032	0.022	11.070	-1.516	-1.516	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.040	-0.019	13.085	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.003	-0.004	10.622	0.359	0.359	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.018	0.013	6.593	-0.459	-0.459	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.024	0.010	9.543	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.077	-0.049	12.727	0.807	0.807	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.029	-0.010	7.735	1.002	1.002	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.839	0.901	7.006	30.140	30.140	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.876	0.965	10.369	17.395	17.395	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.942	0.976	11.680	19.360	19.360	0.000	0.000	0.000	0.000

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