FMO DATABASE

FMODB ID: 7G86K

Calculation Name: 1IGN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IGN

Chain ID: A

ChEMBL ID:

UniProt ID: P11938

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973958.480621
FMO2-HF: Nuclear repulsion	1896613.941772
FMO2-HF: Total energy	-77344.538849
FMO2-MP2: Total energy	-77576.069262

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:360:LYS)

Summations of interaction energy for fragment #1(A:360: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.
75.378	77.801	-0.028	-1.272	-1.122	0.005

Interaction energy analysis for fragmet #1(A:360:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.981

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	362	SER	0	-0.011	-0.012	3.806	-4.445	-2.022	-0.028	-1.272	-1.122	0.005
4	A	363	PHE	0	-0.065	-0.033	6.224	0.315	0.315	0.000	0.000	0.000	0.000
5	A	364	THR	0	-0.007	-0.024	9.290	0.219	0.219	0.000	0.000	0.000	0.000
6	A	365	ASP	-1	-0.788	-0.897	12.408	-16.061	-16.061	0.000	0.000	0.000	0.000
7	A	366	GLU	-1	-0.810	-0.884	15.759	-16.559	-16.559	0.000	0.000	0.000	0.000
8	A	367	GLU	-1	-0.775	-0.881	10.310	-24.579	-24.579	0.000	0.000	0.000	0.000
9	A	368	ASP	-1	-0.753	-0.857	13.020	-21.644	-21.644	0.000	0.000	0.000	0.000
10	A	369	GLU	-1	-0.813	-0.917	15.351	-13.799	-13.799	0.000	0.000	0.000	0.000
11	A	370	PHE	0	-0.008	0.011	15.806	0.644	0.644	0.000	0.000	0.000	0.000
12	A	371	ILE	0	-0.032	-0.030	12.328	0.319	0.319	0.000	0.000	0.000	0.000
13	A	372	LEU	0	-0.039	-0.024	16.981	0.577	0.577	0.000	0.000	0.000	0.000
14	A	373	ASP	-1	-0.813	-0.880	20.000	-11.544	-11.544	0.000	0.000	0.000	0.000
15	A	374	VAL	0	0.041	0.019	19.366	0.592	0.592	0.000	0.000	0.000	0.000
16	A	375	VAL	0	-0.035	-0.019	19.398	0.501	0.501	0.000	0.000	0.000	0.000
17	A	376	ARG	1	0.807	0.916	22.128	13.419	13.419	0.000	0.000	0.000	0.000
18	A	377	LYS	1	0.857	0.913	24.822	12.043	12.043	0.000	0.000	0.000	0.000
19	A	378	ASN	0	-0.027	-0.010	23.687	0.559	0.559	0.000	0.000	0.000	0.000
20	A	379	PRO	0	0.088	0.063	25.066	-0.447	-0.447	0.000	0.000	0.000	0.000
21	A	380	THR	0	-0.030	-0.013	25.937	-0.387	-0.387	0.000	0.000	0.000	0.000
22	A	381	ARG	1	0.763	0.829	22.230	13.255	13.255	0.000	0.000	0.000	0.000
23	A	382	ARG	1	0.918	0.976	21.491	10.968	10.968	0.000	0.000	0.000	0.000
24	A	383	THR	0	-0.013	0.004	20.017	-0.728	-0.728	0.000	0.000	0.000	0.000
25	A	384	THR	0	-0.060	-0.021	20.405	-0.310	-0.310	0.000	0.000	0.000	0.000
26	A	385	HIS	0	0.028	0.015	14.772	-1.110	-1.110	0.000	0.000	0.000	0.000
27	A	386	THR	0	0.082	0.015	17.215	-0.630	-0.630	0.000	0.000	0.000	0.000
28	A	387	LEU	0	0.027	0.039	19.089	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	388	TYR	0	-0.005	-0.047	14.321	-0.225	-0.225	0.000	0.000	0.000	0.000
30	A	389	ASP	-1	-0.852	-0.938	14.343	-19.970	-19.970	0.000	0.000	0.000	0.000
31	A	390	GLU	-1	-0.770	-0.822	15.459	-13.976	-13.976	0.000	0.000	0.000	0.000
32	A	391	ILE	0	-0.008	0.000	14.122	0.013	0.013	0.000	0.000	0.000	0.000
33	A	392	SER	0	-0.074	-0.062	11.277	-0.261	-0.261	0.000	0.000	0.000	0.000
34	A	393	HIS	0	0.002	0.007	12.840	-0.256	-0.256	0.000	0.000	0.000	0.000
35	A	394	TYR	0	-0.050	-0.030	15.425	0.678	0.678	0.000	0.000	0.000	0.000
36	A	395	VAL	0	-0.021	0.002	11.352	0.084	0.084	0.000	0.000	0.000	0.000
37	A	396	PRO	0	0.083	0.031	10.370	-1.950	-1.950	0.000	0.000	0.000	0.000
38	A	397	ASN	0	-0.031	0.009	6.762	-1.249	-1.249	0.000	0.000	0.000	0.000
39	A	398	HIS	1	0.725	0.851	5.444	26.767	26.767	0.000	0.000	0.000	0.000
40	A	399	THR	0	0.096	0.041	7.025	1.748	1.748	0.000	0.000	0.000	0.000
41	A	400	GLY	0	0.132	0.060	9.042	-0.325	-0.325	0.000	0.000	0.000	0.000
42	A	401	ASN	0	-0.050	-0.025	8.717	2.398	2.398	0.000	0.000	0.000	0.000
43	A	402	SER	0	-0.057	-0.023	6.440	-0.671	-0.671	0.000	0.000	0.000	0.000
44	A	403	ILE	0	0.072	0.040	8.089	0.678	0.678	0.000	0.000	0.000	0.000
45	A	404	ARG	1	0.843	0.927	11.308	19.921	19.921	0.000	0.000	0.000	0.000
46	A	405	HIS	0	-0.026	-0.014	8.006	2.663	2.663	0.000	0.000	0.000	0.000
47	A	406	ARG	1	0.851	0.906	9.968	25.581	25.581	0.000	0.000	0.000	0.000
48	A	407	PHE	0	0.066	0.018	11.272	1.608	1.608	0.000	0.000	0.000	0.000
49	A	408	ARG	1	0.906	0.943	13.896	20.454	20.454	0.000	0.000	0.000	0.000
50	A	409	VAL	0	-0.035	0.001	12.215	1.268	1.268	0.000	0.000	0.000	0.000
51	A	410	TYR	0	-0.034	-0.014	9.853	-0.242	-0.242	0.000	0.000	0.000	0.000
52	A	411	LEU	0	-0.006	0.004	14.267	1.191	1.191	0.000	0.000	0.000	0.000
53	A	412	SER	0	-0.013	-0.005	17.163	1.177	1.177	0.000	0.000	0.000	0.000
54	A	413	LYS	1	0.863	0.924	17.110	17.846	17.846	0.000	0.000	0.000	0.000
55	A	414	ARG	1	0.813	0.898	15.899	16.981	16.981	0.000	0.000	0.000	0.000
56	A	415	LEU	0	-0.018	-0.003	21.945	0.270	0.270	0.000	0.000	0.000	0.000
57	A	416	GLU	-1	-0.916	-0.933	23.590	-10.862	-10.862	0.000	0.000	0.000	0.000
58	A	417	TYR	0	-0.062	-0.038	26.942	0.594	0.594	0.000	0.000	0.000	0.000
59	A	418	VAL	0	-0.004	-0.007	25.994	-0.549	-0.549	0.000	0.000	0.000	0.000
60	A	419	TYR	0	0.044	0.008	26.934	0.364	0.364	0.000	0.000	0.000	0.000
61	A	420	GLU	-1	-0.925	-0.969	30.763	-8.706	-8.706	0.000	0.000	0.000	0.000
62	A	421	VAL	0	-0.005	-0.018	30.652	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	422	ASP	-1	-0.764	-0.890	33.866	-8.355	-8.355	0.000	0.000	0.000	0.000
64	A	423	LYS	1	0.925	0.949	35.940	7.271	7.271	0.000	0.000	0.000	0.000
65	A	424	PHE	0	-0.075	-0.033	37.094	0.022	0.022	0.000	0.000	0.000	0.000
66	A	425	GLY	0	-0.036	-0.021	33.018	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	426	LYS	1	0.892	0.954	31.751	8.511	8.511	0.000	0.000	0.000	0.000
68	A	427	LEU	0	-0.003	0.012	28.864	0.043	0.043	0.000	0.000	0.000	0.000
69	A	428	VAL	0	-0.012	0.006	33.164	0.198	0.198	0.000	0.000	0.000	0.000
70	A	429	ARG	1	0.829	0.921	33.969	8.377	8.377	0.000	0.000	0.000	0.000
71	A	430	ASP	-1	-0.796	-0.878	37.447	-7.733	-7.733	0.000	0.000	0.000	0.000
72	A	431	ASP	-1	-0.918	-0.957	40.584	-7.047	-7.047	0.000	0.000	0.000	0.000
73	A	432	ASP	-1	-0.901	-0.938	40.288	-7.238	-7.238	0.000	0.000	0.000	0.000
74	A	433	GLY	0	-0.096	-0.054	37.483	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	434	ASN	0	-0.051	-0.046	35.456	-0.535	-0.535	0.000	0.000	0.000	0.000
76	A	435	LEU	0	-0.042	-0.026	30.286	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	436	ILE	0	0.080	0.042	34.385	0.046	0.046	0.000	0.000	0.000	0.000
78	A	437	LYS	1	0.882	0.952	30.451	9.793	9.793	0.000	0.000	0.000	0.000
79	A	438	THR	0	0.069	0.036	32.045	0.254	0.254	0.000	0.000	0.000	0.000
80	A	439	LYS	1	0.896	0.931	30.393	9.884	9.884	0.000	0.000	0.000	0.000
81	A	440	VAL	0	-0.013	-0.001	31.548	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	441	LEU	0	-0.023	-0.013	26.420	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	442	PRO	0	0.073	0.049	29.107	0.218	0.218	0.000	0.000	0.000	0.000
84	A	443	PRO	0	0.034	0.016	30.265	-0.355	-0.355	0.000	0.000	0.000	0.000
85	A	444	SER	0	-0.023	-0.012	26.636	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	445	ILE	0	0.024	0.004	25.601	0.277	0.277	0.000	0.000	0.000	0.000
87	A	446	LYS	1	0.915	0.961	26.806	11.436	11.436	0.000	0.000	0.000	0.000
88	A	447	ARG	1	0.891	0.929	29.328	8.448	8.448	0.000	0.000	0.000	0.000
89	A	448	LYS	1	0.950	0.964	27.817	10.916	10.916	0.000	0.000	0.000	0.000
90	A	449	PHE	0	-0.012	-0.014	32.031	0.117	0.117	0.000	0.000	0.000	0.000
91	A	450	SER	0	0.024	0.020	34.961	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	451	ALA	0	0.105	0.049	37.320	0.057	0.057	0.000	0.000	0.000	0.000
93	A	452	ASP	-1	-0.770	-0.859	39.861	-7.356	-7.356	0.000	0.000	0.000	0.000
94	A	453	GLU	-1	-0.841	-0.871	37.876	-8.295	-8.295	0.000	0.000	0.000	0.000
95	A	454	ASP	-1	-0.767	-0.858	38.483	-8.249	-8.249	0.000	0.000	0.000	0.000
96	A	455	TYR	0	-0.003	-0.019	41.528	0.089	0.089	0.000	0.000	0.000	0.000
97	A	456	THR	0	-0.013	-0.030	44.786	0.201	0.201	0.000	0.000	0.000	0.000
98	A	457	LEU	0	-0.085	-0.045	41.654	0.121	0.121	0.000	0.000	0.000	0.000
99	A	458	ALA	0	0.013	-0.004	45.165	0.126	0.126	0.000	0.000	0.000	0.000
100	A	459	ILE	0	0.064	0.040	46.724	0.154	0.154	0.000	0.000	0.000	0.000
101	A	460	ALA	0	-0.018	0.003	48.464	0.152	0.152	0.000	0.000	0.000	0.000
102	A	461	VAL	0	-0.037	-0.027	46.875	0.117	0.117	0.000	0.000	0.000	0.000
103	A	462	LYS	1	0.875	0.952	50.071	6.163	6.163	0.000	0.000	0.000	0.000
104	A	463	LYS	1	0.869	0.914	52.447	5.870	5.870	0.000	0.000	0.000	0.000
105	A	464	GLN	0	-0.065	-0.027	52.687	0.090	0.090	0.000	0.000	0.000	0.000
106	A	465	PHE	0	0.009	-0.014	49.911	0.090	0.090	0.000	0.000	0.000	0.000
107	A	466	TYR	0	0.025	0.019	55.364	0.058	0.058	0.000	0.000	0.000	0.000
108	A	467	ARG	1	0.893	0.948	55.089	5.788	5.788	0.000	0.000	0.000	0.000
109	A	468	ASP	-1	-0.851	-0.914	55.903	-5.660	-5.660	0.000	0.000	0.000	0.000
110	A	469	LEU	0	-0.064	-0.047	57.285	0.068	0.068	0.000	0.000	0.000	0.000
111	A	470	PHE	0	-0.008	-0.013	60.903	0.058	0.058	0.000	0.000	0.000	0.000
112	A	471	GLN	0	-0.016	0.015	62.397	0.108	0.108	0.000	0.000	0.000	0.000
113	A	472	ILE	0	0.008	0.011	63.349	0.083	0.083	0.000	0.000	0.000	0.000
114	A	473	ASP	-1	-0.839	-0.915	61.736	-5.282	-5.282	0.000	0.000	0.000	0.000
115	A	474	PRO	0	-0.063	-0.049	57.980	0.033	0.033	0.000	0.000	0.000	0.000
116	A	475	ASP	-1	-0.830	-0.890	58.509	-5.562	-5.562	0.000	0.000	0.000	0.000
117	A	476	THR	0	-0.043	-0.035	61.399	0.079	0.079	0.000	0.000	0.000	0.000
118	A	477	GLY	0	0.056	0.029	65.069	0.049	0.049	0.000	0.000	0.000	0.000
119	A	478	ARG	1	0.912	0.966	65.376	4.898	4.898	0.000	0.000	0.000	0.000
120	A	479	SER	0	0.045	0.018	66.742	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	480	LEU	0	-0.100	-0.058	62.248	0.012	0.012	0.000	0.000	0.000	0.000
122	A	481	ILE	0	-0.010	0.007	66.580	0.013	0.013	0.000	0.000	0.000	0.000
123	A	513	ARG	1	0.827	0.911	54.252	5.778	5.778	0.000	0.000	0.000	0.000
124	A	514	THR	0	0.035	0.021	53.209	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	515	GLN	0	-0.032	-0.039	51.353	0.154	0.154	0.000	0.000	0.000	0.000
126	A	516	SER	0	0.034	0.008	50.380	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	517	ARG	1	0.888	0.970	51.309	5.882	5.882	0.000	0.000	0.000	0.000
128	A	518	ARG	1	0.963	0.970	42.555	7.097	7.097	0.000	0.000	0.000	0.000
129	A	519	GLY	0	0.028	0.025	48.801	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	520	PRO	0	-0.001	-0.001	51.079	0.063	0.063	0.000	0.000	0.000	0.000
131	A	521	ILE	0	-0.005	-0.008	47.480	0.027	0.027	0.000	0.000	0.000	0.000
132	A	522	ALA	0	0.034	0.025	50.860	0.037	0.037	0.000	0.000	0.000	0.000
133	A	523	ARG	1	0.960	0.952	51.529	5.705	5.705	0.000	0.000	0.000	0.000
134	A	524	GLU	-1	-0.825	-0.891	49.911	-6.068	-6.068	0.000	0.000	0.000	0.000
135	A	525	PHE	0	0.043	0.037	47.095	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.028	-0.006	44.259	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.872	0.962	45.529	6.335	6.335	0.000	0.000	0.000	0.000
138	A	528	HIS	1	0.856	0.868	47.105	6.193	6.193	0.000	0.000	0.000	0.000
139	A	529	PHE	0	0.024	0.025	43.534	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.034	-0.045	43.029	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	531	GLU	-1	-0.890	-0.917	44.436	-6.516	-6.516	0.000	0.000	0.000	0.000
142	A	532	GLU	-1	-0.855	-0.905	47.001	-6.350	-6.350	0.000	0.000	0.000	0.000
143	A	533	HIS	1	0.810	0.901	43.852	6.762	6.762	0.000	0.000	0.000	0.000
144	A	534	ALA	0	0.079	0.041	42.306	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	535	ALA	0	-0.023	0.003	38.348	-0.176	-0.176	0.000	0.000	0.000	0.000
146	A	536	HIS	1	0.742	0.849	34.813	8.395	8.395	0.000	0.000	0.000	0.000
147	A	537	THR	0	0.088	0.043	37.031	0.181	0.181	0.000	0.000	0.000	0.000
148	A	538	GLU	-1	-0.789	-0.915	39.482	-7.120	-7.120	0.000	0.000	0.000	0.000
149	A	539	ASN	0	-0.014	-0.025	37.527	0.147	0.147	0.000	0.000	0.000	0.000
150	A	540	ALA	0	-0.045	-0.011	35.871	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.060	0.028	37.190	-0.137	-0.137	0.000	0.000	0.000	0.000
152	A	542	ARG	1	0.982	1.006	40.307	7.511	7.511	0.000	0.000	0.000	0.000
153	A	543	ASP	-1	-0.822	-0.896	35.268	-8.770	-8.770	0.000	0.000	0.000	0.000
154	A	544	ARG	1	0.761	0.874	34.361	8.727	8.727	0.000	0.000	0.000	0.000
155	A	545	PHE	0	0.052	0.016	38.135	0.007	0.007	0.000	0.000	0.000	0.000
156	A	546	ARG	1	0.831	0.909	38.292	8.109	8.109	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.818	0.878	34.430	9.020	9.020	0.000	0.000	0.000	0.000
158	A	548	PHE	0	-0.009	0.004	32.079	-0.202	-0.202	0.000	0.000	0.000	0.000
159	A	549	LEU	0	0.070	0.039	38.126	0.090	0.090	0.000	0.000	0.000	0.000
160	A	550	LEU	0	-0.098	-0.047	41.795	0.131	0.131	0.000	0.000	0.000	0.000
161	A	551	ALA	0	-0.057	-0.011	38.720	0.097	0.097	0.000	0.000	0.000	0.000
162	A	552	TYR	0	0.000	0.001	38.991	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	553	GLY	0	0.058	0.046	41.443	0.119	0.119	0.000	0.000	0.000	0.000
164	A	554	ILE	0	-0.037	-0.052	45.089	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	555	ASP	-1	-0.764	-0.874	47.001	-6.181	-6.181	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.843	-0.904	45.277	-6.729	-6.729	0.000	0.000	0.000	0.000
167	A	557	TYR	0	-0.046	-0.066	40.102	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	558	ILE	0	-0.061	-0.031	44.836	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	559	SER	0	-0.032	-0.011	48.036	0.033	0.033	0.000	0.000	0.000	0.000
170	A	560	TYR	0	-0.053	-0.074	40.683	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	561	TYR	0	-0.018	-0.038	43.106	0.021	0.021	0.000	0.000	0.000	0.000
172	A	562	GLU	-1	-0.829	-0.908	45.487	-6.177	-6.177	0.000	0.000	0.000	0.000
173	A	563	ALA	0	-0.117	-0.036	47.829	0.104	0.104	0.000	0.000	0.000	0.000
174	A	564	GLU	-1	-0.988	-0.975	43.915	-7.196	-7.196	0.000	0.000	0.000	0.000
175	A	572	GLU	-1	-0.785	-0.873	36.729	-7.852	-7.852	0.000	0.000	0.000	0.000
176	A	573	PRO	0	-0.095	-0.017	34.433	0.088	0.088	0.000	0.000	0.000	0.000
177	A	574	MET	0	0.027	0.034	35.979	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	575	LYS	1	0.923	0.933	27.381	10.649	10.649	0.000	0.000	0.000	0.000
179	A	576	ASN	0	-0.061	-0.042	28.871	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	577	LEU	0	0.109	0.062	31.367	0.077	0.077	0.000	0.000	0.000	0.000
181	A	578	THR	0	-0.045	-0.001	29.617	0.098	0.098	0.000	0.000	0.000	0.000
182	A	587	PRO	0	0.053	0.006	18.646	0.077	0.077	0.000	0.000	0.000	0.000
183	A	588	THR	0	-0.029	-0.005	16.478	0.686	0.686	0.000	0.000	0.000	0.000
184	A	589	PRO	0	0.014	0.001	17.353	-0.750	-0.750	0.000	0.000	0.000	0.000
185	A	590	GLY	0	-0.041	-0.024	16.862	-0.344	-0.344	0.000	0.000	0.000	0.000
186	A	591	ASN	0	0.011	0.009	11.824	-2.745	-2.745	0.000	0.000	0.000	0.000
187	A	592	TYR	0	0.012	0.016	13.269	0.845	0.845	0.000	0.000	0.000	0.000
188	A	593	ASN	0	-0.065	-0.047	9.453	-1.576	-1.576	0.000	0.000	0.000	0.000
189	A	594	SER	0	0.071	0.044	7.984	0.551	0.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:360:LYS)