FMO DATABASE

FMODB ID: 5N2LZ

Calculation Name: 1AN8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AN8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NKX2

Base Structure: X-ray

Registration Date: 2023-09-27

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2554005.962451
FMO2-HF: Nuclear repulsion	2469980.721561
FMO2-HF: Total energy	-84025.24089
FMO2-MP2: Total energy	-84273.418087

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.
-104.104	-99.205	0.55	-2.604	-2.845	-0.012

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 : 1.009 / q_NPA : 1.008

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	ASP	-1	-0.826	-0.916	2.848	-57.420	-52.731	0.551	-2.589	-2.651	-0.012
4	A	6	ILE	0	0.023	0.013	4.243	3.977	4.187	-0.001	-0.015	-0.194	0.000
5	A	7	SER	0	-0.052	-0.031	5.621	5.519	5.519	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.032	0.012	7.155	5.462	5.462	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.005	0.014	6.031	3.090	3.090	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.836	0.932	8.810	29.633	29.633	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.034	0.025	11.328	2.740	2.740	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.810	-0.894	11.052	-23.643	-23.643	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.057	-0.032	10.765	2.048	2.048	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.017	0.015	14.642	1.552	1.552	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.002	0.052	16.860	1.731	1.731	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.037	-0.021	16.917	1.075	1.075	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.006	-0.030	15.791	0.615	0.615	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.049	-0.049	19.954	0.671	0.671	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.093	-0.043	22.493	0.285	0.285	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.028	-0.027	25.201	0.141	0.141	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.014	0.011	27.044	0.022	0.022	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.002	0.007	28.459	0.363	0.363	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.906	-0.969	31.077	-9.695	-9.695	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.104	-0.079	33.422	0.332	0.332	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.962	0.978	36.300	8.599	8.599	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.854	-0.899	38.735	-7.165	-7.165	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.049	-0.007	38.185	0.176	0.176	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.961	0.996	40.077	7.003	7.003	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.013	0.019	37.365	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.015	-0.024	39.303	0.374	0.374	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.064	-0.055	37.032	0.231	0.231	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.056	0.039	35.650	-0.159	-0.159	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.014	0.004	32.045	0.150	0.150	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.006	-0.021	30.396	0.072	0.072	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.040	0.026	27.252	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.025	-0.008	28.602	-0.275	-0.275	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.022	0.013	30.792	0.313	0.313	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.006	0.011	33.153	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.008	-0.013	33.878	0.227	0.227	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.810	-0.898	37.232	-7.398	-7.398	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.027	0.006	36.057	0.057	0.057	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.034	0.031	39.453	0.081	0.081	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.823	0.915	42.145	7.483	7.483	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.096	-0.086	39.309	0.055	0.055	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.852	0.917	33.651	9.011	9.011	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.016	0.033	40.276	0.037	0.037	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.894	0.930	42.701	6.484	6.484	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.857	-0.956	42.081	-7.053	-7.053	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.058	-0.014	36.765	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.026	0.008	33.768	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.004	0.014	31.362	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.057	-0.023	30.282	0.208	0.208	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.022	-0.025	28.781	-0.349	-0.349	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.856	-0.936	23.735	-11.668	-11.668	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.051	-0.036	25.874	-0.354	-0.354	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.000	0.003	24.993	0.234	0.234	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.069	0.032	26.469	0.343	0.343	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.879	-0.945	26.979	-10.477	-10.477	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.060	-0.015	28.213	0.262	0.262	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.018	-0.035	30.241	0.320	0.320	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.010	0.003	32.385	0.175	0.175	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.865	0.946	32.893	9.208	9.208	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.044	-0.017	32.472	0.096	0.096	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.817	0.885	37.326	7.184	7.184	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.969	0.972	40.283	7.077	7.077	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.863	-0.949	42.328	-6.687	-6.687	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.854	-0.886	40.054	-7.506	-7.506	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.071	-0.042	41.276	0.048	0.048	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.028	-0.022	35.525	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.799	-0.890	35.521	-8.318	-8.318	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.025	-0.034	31.439	-0.204	-0.204	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.001	-0.011	26.251	0.050	0.050	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.013	0.002	26.474	-0.272	-0.272	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.035	-0.002	21.629	0.272	0.272	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.017	-0.006	24.271	-0.223	-0.223	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.030	0.002	21.104	-0.544	-0.544	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.028	-0.005	22.642	-0.251	-0.251	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.009	-0.008	25.089	0.157	0.157	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.046	-0.024	27.866	0.277	0.277	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.038	0.012	29.928	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	81	HIS	0	-0.009	-0.006	31.981	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.023	0.005	35.752	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.014	0.021	33.824	0.102	0.102	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.795	-0.862	31.140	-9.536	-9.536	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.010	-0.017	27.179	0.060	0.060	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.020	0.009	25.569	-0.397	-0.397	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.022	0.025	19.855	0.295	0.295	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.029	0.018	24.724	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.033	0.007	26.693	0.198	0.198	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.040	-0.006	28.160	0.320	0.320	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.027	0.009	31.548	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.019	-0.014	33.901	0.137	0.137	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.000	0.016	37.617	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.018	-0.004	38.107	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.016	0.005	40.027	0.107	0.107	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.085	-0.028	42.774	0.156	0.156	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.992	0.975	42.111	6.738	6.738	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.006	-0.002	37.609	0.127	0.127	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.013	-0.015	37.304	-0.180	-0.180	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.036	-0.002	33.719	0.054	0.054	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.974	0.994	33.382	8.189	8.189	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.001	-0.001	27.446	0.065	0.065	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.003	0.000	29.924	0.028	0.028	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.039	0.001	25.878	-0.239	-0.239	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.067	-0.020	23.950	0.746	0.746	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.006	0.000	18.873	-0.562	-0.562	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.018	-0.008	18.710	0.634	0.634	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.021	0.019	16.517	-1.230	-1.230	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.029	-0.003	14.323	0.516	0.516	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.042	-0.026	16.506	0.082	0.082	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.926	-0.945	19.441	-14.240	-14.240	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.023	-0.014	21.850	-0.159	-0.159	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.007	-0.008	23.682	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.034	0.028	22.486	0.723	0.723	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.002	0.003	25.433	-0.216	-0.216	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.013	-0.008	22.990	0.099	0.099	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.056	0.020	27.463	-0.270	-0.270	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.099	-0.060	30.485	0.166	0.166	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.942	0.990	28.022	10.669	10.669	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.021	0.021	24.814	0.017	0.017	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.003	-0.006	29.251	0.181	0.181	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.023	-0.009	28.662	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.958	-0.987	32.627	-8.505	-8.505	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.897	0.959	32.210	9.891	9.891	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.843	-0.917	34.599	-8.425	-8.425	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.044	-0.025	33.132	-0.176	-0.176	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.030	0.019	28.587	0.067	0.067	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.086	0.047	26.644	-0.284	-0.284	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.051	-0.001	21.321	0.029	0.029	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.030	0.016	22.590	-0.587	-0.587	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.789	-0.874	23.581	-10.732	-10.732	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.041	-0.030	23.284	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.781	-0.859	18.478	-17.434	-17.434	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.005	0.002	20.718	-0.254	-0.254	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.868	0.908	22.407	10.609	10.609	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.015	0.013	19.797	0.136	0.136	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.879	0.928	13.644	19.827	19.827	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.885	0.941	19.511	11.977	11.977	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.018	0.018	22.356	0.378	0.378	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.014	-0.008	17.148	0.132	0.132	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.063	-0.016	18.231	-0.447	-0.447	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.832	-0.911	20.041	-12.633	-12.633	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.112	-0.061	23.120	0.613	0.613	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.048	-0.035	19.015	0.284	0.284	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.908	0.975	18.671	14.625	14.625	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.013	-0.020	14.361	-0.837	-0.837	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.014	-0.034	12.131	-0.895	-0.895	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.828	-0.906	14.864	-16.582	-16.582	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.002	-0.019	13.980	-1.282	-1.282	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.046	-0.032	13.973	-1.133	-1.133	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.063	-0.005	13.556	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.035	0.001	12.983	-1.243	-1.243	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.058	-0.030	11.382	-0.951	-0.951	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.036	0.000	5.861	-1.250	-1.250	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.025	-0.023	6.121	-7.153	-7.153	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.065	0.024	8.077	3.186	3.186	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.837	0.924	11.064	19.609	19.609	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.002	0.001	13.686	1.086	1.086	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.843	-0.923	17.402	-17.228	-17.228	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.021	-0.015	19.665	0.709	0.709	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.068	0.036	22.991	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.038	-0.061	25.612	0.292	0.292	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.854	0.911	28.785	9.054	9.054	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.871	-0.895	29.793	-10.350	-10.350	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.020	-0.009	29.156	0.062	0.062	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.908	0.960	25.809	10.440	10.440	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.026	0.001	21.344	0.225	0.225	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.859	-0.885	21.006	-14.035	-14.035	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.014	-0.013	14.799	-0.960	-0.960	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.014	0.001	15.675	0.130	0.130	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.795	-0.898	8.973	-32.199	-32.199	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.040	-0.023	11.292	1.408	1.408	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.078	-0.032	7.427	1.056	1.056	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.867	-0.923	7.269	-34.408	-34.408	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.091	-0.065	7.834	3.813	3.813	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.039	0.013	7.973	-2.203	-2.203	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.061	-0.028	8.368	0.719	0.719	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.900	-0.963	8.737	-19.413	-19.413	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.054	0.003	11.172	-0.230	-0.230	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.008	0.007	11.892	1.094	1.094	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.907	0.946	15.605	13.833	13.833	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.005	0.008	18.148	0.112	0.112	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.771	-0.892	12.830	-18.310	-18.310	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.006	-0.011	12.928	-0.272	-0.272	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.022	-0.024	14.955	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.061	0.044	16.562	0.662	0.662	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.838	0.917	14.717	19.953	19.953	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.053	-0.057	17.867	0.254	0.254	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.914	0.966	20.725	13.926	13.926	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.869	-0.931	21.601	-13.127	-13.127	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.028	-0.024	23.990	0.345	0.345	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.847	0.913	22.631	13.581	13.581	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.038	-0.021	25.919	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.021	-0.013	27.089	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.028	-0.011	29.585	0.424	0.424	0.000	0.000	0.000	0.000
194	A	196	MET	0	0.104	0.051	30.879	-0.218	-0.218	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.892	0.959	33.300	8.221	8.221	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.005	-0.020	31.960	0.311	0.311	0.000	0.000	0.000	0.000
197	A	199	PHE	0	0.017	0.026	26.106	-0.248	-0.248	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.045	-0.012	28.834	0.314	0.314	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.836	0.907	25.315	12.187	12.187	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.016	0.012	22.317	-0.151	-0.151	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.808	-0.897	20.962	-12.892	-12.892	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.006	-0.001	17.111	-0.593	-0.593	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.011	0.006	14.797	0.560	0.560	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.004	0.011	13.169	-1.407	-1.407	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.851	-0.934	10.281	-24.901	-24.901	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.914	0.970	10.700	16.520	16.520	0.000	0.000	0.000	0.000

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