FMO DATABASE

FMODB ID: M3KNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1973101.712124
FMO2-HF: Nuclear repulsion	1895758.283025
FMO2-HF: Total energy	-77343.429098
FMO2-MP2: Total energy	-77574.895696

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.
77.407	79.919	-0.029	-1.326	-1.156	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 : 0.988 / q_NPA : 0.987

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	-0.013	-0.010	3.806	-3.621	-1.109	-0.029	-1.326	-1.156	0.005
4	A	363	PHE	0	-0.068	-0.039	6.152	0.104	0.104	0.000	0.000	0.000	0.000
5	A	364	THR	0	0.024	0.022	9.255	0.889	0.889	0.000	0.000	0.000	0.000
6	A	365	ASP	-1	-0.866	-0.945	12.345	-16.088	-16.088	0.000	0.000	0.000	0.000
7	A	366	GLU	-1	-0.829	-0.920	15.710	-16.555	-16.555	0.000	0.000	0.000	0.000
8	A	367	GLU	-1	-0.809	-0.901	10.257	-25.102	-25.102	0.000	0.000	0.000	0.000
9	A	368	ASP	-1	-0.775	-0.881	13.054	-22.413	-22.413	0.000	0.000	0.000	0.000
10	A	369	GLU	-1	-0.888	-0.955	15.330	-14.031	-14.031	0.000	0.000	0.000	0.000
11	A	370	PHE	0	-0.007	0.009	16.046	0.642	0.642	0.000	0.000	0.000	0.000
12	A	371	ILE	0	-0.037	-0.032	12.311	0.296	0.296	0.000	0.000	0.000	0.000
13	A	372	LEU	0	-0.041	-0.031	16.966	0.588	0.588	0.000	0.000	0.000	0.000
14	A	373	ASP	-1	-0.844	-0.910	19.981	-11.794	-11.794	0.000	0.000	0.000	0.000
15	A	374	VAL	0	0.029	0.014	19.140	0.616	0.616	0.000	0.000	0.000	0.000
16	A	375	VAL	0	-0.038	-0.024	18.860	0.520	0.520	0.000	0.000	0.000	0.000
17	A	376	ARG	1	0.841	0.926	21.984	13.450	13.450	0.000	0.000	0.000	0.000
18	A	377	LYS	1	0.892	0.949	24.814	12.144	12.144	0.000	0.000	0.000	0.000
19	A	378	ASN	0	-0.035	-0.006	23.682	0.590	0.590	0.000	0.000	0.000	0.000
20	A	379	PRO	0	0.087	0.064	24.579	-0.473	-0.473	0.000	0.000	0.000	0.000
21	A	380	THR	0	-0.027	-0.009	25.351	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	381	ARG	1	0.777	0.844	22.307	13.470	13.470	0.000	0.000	0.000	0.000
23	A	382	ARG	1	0.943	0.990	20.897	11.282	11.282	0.000	0.000	0.000	0.000
24	A	383	THR	0	-0.038	0.002	19.447	-0.717	-0.717	0.000	0.000	0.000	0.000
25	A	384	THR	0	-0.059	-0.023	19.883	-0.328	-0.328	0.000	0.000	0.000	0.000
26	A	385	HIS	0	0.022	0.002	14.461	-1.183	-1.183	0.000	0.000	0.000	0.000
27	A	386	THR	0	0.091	0.021	16.632	-0.636	-0.636	0.000	0.000	0.000	0.000
28	A	387	LEU	0	0.031	0.042	19.090	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	388	TYR	0	-0.006	-0.059	13.919	-0.186	-0.186	0.000	0.000	0.000	0.000
30	A	389	ASP	-1	-0.876	-0.947	14.341	-19.973	-19.973	0.000	0.000	0.000	0.000
31	A	390	GLU	-1	-0.768	-0.836	15.463	-14.244	-14.244	0.000	0.000	0.000	0.000
32	A	391	ILE	0	-0.023	-0.002	14.168	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	392	SER	0	-0.084	-0.070	11.292	-0.251	-0.251	0.000	0.000	0.000	0.000
34	A	393	HIS	0	0.008	0.010	12.846	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	394	TYR	0	-0.050	-0.026	15.429	0.725	0.725	0.000	0.000	0.000	0.000
36	A	395	VAL	0	-0.026	-0.002	11.393	0.064	0.064	0.000	0.000	0.000	0.000
37	A	396	PRO	0	0.087	0.034	10.371	-2.051	-2.051	0.000	0.000	0.000	0.000
38	A	397	ASN	0	-0.006	0.013	6.772	-0.973	-0.973	0.000	0.000	0.000	0.000
39	A	398	HIS	1	0.726	0.854	5.448	27.601	27.601	0.000	0.000	0.000	0.000
40	A	399	THR	0	0.089	0.039	6.883	1.857	1.857	0.000	0.000	0.000	0.000
41	A	400	GLY	0	0.128	0.051	9.046	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	401	ASN	0	-0.055	-0.019	8.115	1.740	1.740	0.000	0.000	0.000	0.000
43	A	402	SER	0	-0.059	-0.021	5.699	-0.982	-0.982	0.000	0.000	0.000	0.000
44	A	403	ILE	0	0.077	0.043	7.464	0.680	0.680	0.000	0.000	0.000	0.000
45	A	404	ARG	1	0.879	0.961	10.995	20.792	20.792	0.000	0.000	0.000	0.000
46	A	405	HIS	0	-0.029	-0.014	8.187	1.977	1.977	0.000	0.000	0.000	0.000
47	A	406	ARG	1	0.830	0.901	9.465	26.645	26.645	0.000	0.000	0.000	0.000
48	A	407	PHE	0	0.068	0.016	10.735	1.740	1.740	0.000	0.000	0.000	0.000
49	A	408	ARG	1	0.901	0.939	13.465	20.662	20.662	0.000	0.000	0.000	0.000
50	A	409	VAL	0	-0.044	-0.001	11.840	1.404	1.404	0.000	0.000	0.000	0.000
51	A	410	TYR	0	-0.035	-0.009	9.161	-0.499	-0.499	0.000	0.000	0.000	0.000
52	A	411	LEU	0	-0.036	-0.002	14.270	1.216	1.216	0.000	0.000	0.000	0.000
53	A	412	SER	0	-0.012	-0.014	16.669	1.273	1.273	0.000	0.000	0.000	0.000
54	A	413	LYS	1	0.906	0.946	17.421	17.473	17.473	0.000	0.000	0.000	0.000
55	A	414	ARG	1	0.964	0.992	16.058	17.364	17.364	0.000	0.000	0.000	0.000
56	A	415	LEU	0	-0.002	0.010	21.674	0.283	0.283	0.000	0.000	0.000	0.000
57	A	416	GLU	-1	-0.931	-0.948	23.064	-11.248	-11.248	0.000	0.000	0.000	0.000
58	A	417	TYR	0	-0.084	-0.051	26.431	0.532	0.532	0.000	0.000	0.000	0.000
59	A	418	VAL	0	0.008	-0.006	25.411	-0.571	-0.571	0.000	0.000	0.000	0.000
60	A	419	TYR	0	0.046	0.004	27.049	0.381	0.381	0.000	0.000	0.000	0.000
61	A	420	GLU	-1	-0.920	-0.968	30.513	-8.825	-8.825	0.000	0.000	0.000	0.000
62	A	421	VAL	0	-0.003	-0.012	30.460	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	422	ASP	-1	-0.760	-0.889	33.603	-8.450	-8.450	0.000	0.000	0.000	0.000
64	A	423	LYS	1	0.918	0.940	35.453	7.341	7.341	0.000	0.000	0.000	0.000
65	A	424	PHE	0	-0.082	-0.034	36.846	0.036	0.036	0.000	0.000	0.000	0.000
66	A	425	GLY	0	-0.058	-0.029	32.730	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	426	LYS	1	0.931	0.973	31.699	8.649	8.649	0.000	0.000	0.000	0.000
68	A	427	LEU	0	-0.002	0.009	29.041	0.026	0.026	0.000	0.000	0.000	0.000
69	A	428	VAL	0	-0.013	0.010	33.154	0.199	0.199	0.000	0.000	0.000	0.000
70	A	429	ARG	1	0.850	0.920	34.226	8.418	8.418	0.000	0.000	0.000	0.000
71	A	430	ASP	-1	-0.793	-0.888	37.436	-7.832	-7.832	0.000	0.000	0.000	0.000
72	A	431	ASP	-1	-0.922	-0.962	40.573	-7.135	-7.135	0.000	0.000	0.000	0.000
73	A	432	ASP	-1	-0.900	-0.946	40.128	-7.337	-7.337	0.000	0.000	0.000	0.000
74	A	433	GLY	0	-0.119	-0.049	37.463	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	434	ASN	0	-0.046	-0.025	35.440	-0.559	-0.559	0.000	0.000	0.000	0.000
76	A	435	LEU	0	-0.037	-0.027	30.308	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	436	ILE	0	0.071	0.041	34.371	0.051	0.051	0.000	0.000	0.000	0.000
78	A	437	LYS	1	0.900	0.955	30.946	9.813	9.813	0.000	0.000	0.000	0.000
79	A	438	THR	0	0.055	0.028	31.503	0.281	0.281	0.000	0.000	0.000	0.000
80	A	439	LYS	1	0.921	0.955	29.992	9.959	9.959	0.000	0.000	0.000	0.000
81	A	440	VAL	0	-0.011	0.004	31.031	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	441	LEU	0	-0.030	-0.017	25.692	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	442	PRO	0	0.060	0.047	28.485	0.235	0.235	0.000	0.000	0.000	0.000
84	A	443	PRO	0	0.030	0.001	29.713	-0.350	-0.350	0.000	0.000	0.000	0.000
85	A	444	SER	0	-0.035	-0.022	25.944	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	445	ILE	0	0.049	0.015	24.723	0.276	0.276	0.000	0.000	0.000	0.000
87	A	446	LYS	1	0.911	0.960	26.350	11.512	11.512	0.000	0.000	0.000	0.000
88	A	447	ARG	1	0.976	1.009	28.841	8.624	8.624	0.000	0.000	0.000	0.000
89	A	448	LYS	1	0.935	0.951	27.573	11.001	11.001	0.000	0.000	0.000	0.000
90	A	449	PHE	0	-0.010	-0.015	31.613	0.086	0.086	0.000	0.000	0.000	0.000
91	A	450	SER	0	0.002	0.008	34.593	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	451	ALA	0	0.122	0.052	36.945	0.052	0.052	0.000	0.000	0.000	0.000
93	A	452	ASP	-1	-0.791	-0.878	39.525	-7.329	-7.329	0.000	0.000	0.000	0.000
94	A	453	GLU	-1	-0.890	-0.936	37.347	-8.372	-8.372	0.000	0.000	0.000	0.000
95	A	454	ASP	-1	-0.753	-0.859	38.087	-8.301	-8.301	0.000	0.000	0.000	0.000
96	A	455	TYR	0	0.017	0.017	41.176	0.104	0.104	0.000	0.000	0.000	0.000
97	A	456	THR	0	-0.017	-0.021	44.319	0.217	0.217	0.000	0.000	0.000	0.000
98	A	457	LEU	0	-0.079	-0.047	41.370	0.131	0.131	0.000	0.000	0.000	0.000
99	A	458	ALA	0	0.009	-0.005	44.862	0.131	0.131	0.000	0.000	0.000	0.000
100	A	459	ILE	0	0.081	0.046	46.384	0.162	0.162	0.000	0.000	0.000	0.000
101	A	460	ALA	0	-0.044	-0.011	48.061	0.159	0.159	0.000	0.000	0.000	0.000
102	A	461	VAL	0	-0.021	-0.018	46.391	0.120	0.120	0.000	0.000	0.000	0.000
103	A	462	LYS	1	0.947	0.998	49.711	6.124	6.124	0.000	0.000	0.000	0.000
104	A	463	LYS	1	0.982	0.982	52.109	6.112	6.112	0.000	0.000	0.000	0.000
105	A	464	GLN	0	-0.064	-0.022	52.314	0.075	0.075	0.000	0.000	0.000	0.000
106	A	465	PHE	0	-0.023	-0.027	49.740	0.092	0.092	0.000	0.000	0.000	0.000
107	A	466	TYR	0	-0.005	0.012	55.046	0.061	0.061	0.000	0.000	0.000	0.000
108	A	467	ARG	1	0.938	0.970	54.440	5.826	5.826	0.000	0.000	0.000	0.000
109	A	468	ASP	-1	-0.931	-0.963	55.664	-5.660	-5.660	0.000	0.000	0.000	0.000
110	A	469	LEU	0	-0.081	-0.061	57.397	0.061	0.061	0.000	0.000	0.000	0.000
111	A	470	PHE	0	0.003	-0.009	59.957	0.048	0.048	0.000	0.000	0.000	0.000
112	A	471	GLN	0	0.006	0.021	62.532	0.129	0.129	0.000	0.000	0.000	0.000
113	A	472	ILE	0	0.000	0.012	62.991	0.078	0.078	0.000	0.000	0.000	0.000
114	A	473	ASP	-1	-0.846	-0.922	61.185	-5.331	-5.331	0.000	0.000	0.000	0.000
115	A	474	PRO	0	-0.097	-0.065	57.702	0.033	0.033	0.000	0.000	0.000	0.000
116	A	475	ASP	-1	-0.914	-0.933	58.406	-5.540	-5.540	0.000	0.000	0.000	0.000
117	A	476	THR	0	-0.066	-0.052	61.022	0.084	0.084	0.000	0.000	0.000	0.000
118	A	477	GLY	0	0.043	0.021	64.669	0.052	0.052	0.000	0.000	0.000	0.000
119	A	478	ARG	1	0.915	0.965	64.841	4.931	4.931	0.000	0.000	0.000	0.000
120	A	479	SER	0	0.032	0.013	66.362	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	480	LEU	0	-0.097	-0.055	61.898	0.004	0.004	0.000	0.000	0.000	0.000
122	A	481	ILE	0	0.001	0.011	66.184	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	513	ARG	1	0.918	0.975	54.679	5.760	5.760	0.000	0.000	0.000	0.000
124	A	514	THR	0	0.026	0.015	52.801	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	515	GLN	0	-0.144	-0.102	50.944	0.121	0.121	0.000	0.000	0.000	0.000
126	A	516	SER	0	0.064	0.020	50.140	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	517	ARG	1	0.947	1.001	51.014	5.894	5.894	0.000	0.000	0.000	0.000
128	A	518	ARG	1	0.973	0.977	42.645	7.085	7.085	0.000	0.000	0.000	0.000
129	A	519	GLY	0	0.027	0.024	48.527	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	520	PRO	0	-0.017	-0.011	50.809	0.066	0.066	0.000	0.000	0.000	0.000
131	A	521	ILE	0	0.010	0.000	47.197	0.027	0.027	0.000	0.000	0.000	0.000
132	A	522	ALA	0	0.037	0.025	50.554	0.038	0.038	0.000	0.000	0.000	0.000
133	A	523	ARG	1	1.025	0.994	51.118	5.691	5.691	0.000	0.000	0.000	0.000
134	A	524	GLU	-1	-0.952	-0.983	49.463	-6.107	-6.107	0.000	0.000	0.000	0.000
135	A	525	PHE	0	0.038	0.032	46.673	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.044	-0.002	43.852	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.967	1.006	45.070	6.454	6.454	0.000	0.000	0.000	0.000
138	A	528	HIS	1	0.933	0.949	46.632	6.214	6.214	0.000	0.000	0.000	0.000
139	A	529	PHE	0	-0.001	0.017	43.366	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	530	ALA	0	-0.026	-0.042	42.555	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	531	GLU	-1	-0.963	-0.976	43.940	-6.590	-6.590	0.000	0.000	0.000	0.000
142	A	532	GLU	-1	-0.936	-0.950	46.497	-6.340	-6.340	0.000	0.000	0.000	0.000
143	A	533	HIS	1	0.884	0.946	43.288	6.883	6.883	0.000	0.000	0.000	0.000
144	A	534	ALA	0	0.074	0.040	41.790	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	535	ALA	0	-0.022	0.004	37.816	-0.181	-0.181	0.000	0.000	0.000	0.000
146	A	536	HIS	1	0.743	0.855	34.296	8.486	8.486	0.000	0.000	0.000	0.000
147	A	537	THR	0	0.087	0.041	36.542	0.185	0.185	0.000	0.000	0.000	0.000
148	A	538	GLU	-1	-0.826	-0.931	38.993	-7.235	-7.235	0.000	0.000	0.000	0.000
149	A	539	ASN	0	-0.016	-0.019	36.864	0.184	0.184	0.000	0.000	0.000	0.000
150	A	540	ALA	0	-0.044	-0.010	35.371	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	541	TRP	0	0.050	0.020	36.753	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	542	ARG	1	0.980	1.006	39.888	7.565	7.565	0.000	0.000	0.000	0.000
153	A	543	ASP	-1	-0.889	-0.951	34.743	-8.878	-8.878	0.000	0.000	0.000	0.000
154	A	544	ARG	1	0.766	0.870	33.698	8.825	8.825	0.000	0.000	0.000	0.000
155	A	545	PHE	0	0.042	0.009	37.774	0.006	0.006	0.000	0.000	0.000	0.000
156	A	546	ARG	1	0.886	0.936	39.188	8.068	8.068	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.835	0.901	34.961	8.899	8.899	0.000	0.000	0.000	0.000
158	A	548	PHE	0	-0.006	0.012	31.804	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	549	LEU	0	0.084	0.037	37.833	0.086	0.086	0.000	0.000	0.000	0.000
160	A	550	LEU	0	-0.115	-0.056	41.491	0.133	0.133	0.000	0.000	0.000	0.000
161	A	551	ALA	0	-0.056	-0.011	38.490	0.100	0.100	0.000	0.000	0.000	0.000
162	A	552	TYR	0	0.002	0.007	38.928	0.017	0.017	0.000	0.000	0.000	0.000
163	A	553	GLY	0	0.065	0.049	41.183	0.119	0.119	0.000	0.000	0.000	0.000
164	A	554	ILE	0	-0.043	-0.049	44.822	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	555	ASP	-1	-0.734	-0.870	46.699	-6.245	-6.245	0.000	0.000	0.000	0.000
166	A	556	ASP	-1	-0.855	-0.912	45.034	-6.779	-6.779	0.000	0.000	0.000	0.000
167	A	557	TYR	0	-0.042	-0.061	39.749	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	558	ILE	0	-0.069	-0.035	44.518	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	559	SER	0	-0.024	-0.010	47.701	0.024	0.024	0.000	0.000	0.000	0.000
170	A	560	TYR	0	0.008	-0.004	40.025	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	561	TYR	0	-0.001	-0.018	42.938	0.010	0.010	0.000	0.000	0.000	0.000
172	A	562	GLU	-1	-0.884	-0.957	45.216	-6.180	-6.180	0.000	0.000	0.000	0.000
173	A	563	ALA	0	-0.116	-0.033	47.461	0.107	0.107	0.000	0.000	0.000	0.000
174	A	564	GLU	-1	-0.999	-0.980	43.797	-7.279	-7.279	0.000	0.000	0.000	0.000
175	A	572	GLU	-1	-0.829	-0.932	36.435	-7.840	-7.840	0.000	0.000	0.000	0.000
176	A	573	PRO	0	-0.114	-0.033	34.257	0.079	0.079	0.000	0.000	0.000	0.000
177	A	574	MET	0	0.028	0.044	35.669	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	575	LYS	1	0.913	0.929	27.352	10.618	10.618	0.000	0.000	0.000	0.000
179	A	576	ASN	0	-0.064	-0.044	29.346	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	577	LEU	0	0.125	0.072	31.102	0.091	0.091	0.000	0.000	0.000	0.000
181	A	578	THR	0	-0.051	-0.002	29.507	0.112	0.112	0.000	0.000	0.000	0.000
182	A	587	PRO	0	0.055	0.013	18.500	0.061	0.061	0.000	0.000	0.000	0.000
183	A	588	THR	0	-0.030	-0.008	15.975	0.752	0.752	0.000	0.000	0.000	0.000
184	A	589	PRO	0	0.004	-0.004	17.180	-0.780	-0.780	0.000	0.000	0.000	0.000
185	A	590	GLY	0	-0.039	-0.020	16.449	-0.342	-0.342	0.000	0.000	0.000	0.000
186	A	591	ASN	0	0.008	0.001	11.563	-2.943	-2.943	0.000	0.000	0.000	0.000
187	A	592	TYR	0	0.025	0.018	13.012	0.828	0.828	0.000	0.000	0.000	0.000
188	A	593	ASN	0	-0.045	-0.033	9.397	-1.019	-1.019	0.000	0.000	0.000	0.000
189	A	594	SER	0	0.071	0.041	7.959	0.659	0.659	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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