FMO DATABASE

FMODB ID: LZZ49

Calculation Name: 5DSS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DSS

Chain ID: B

ChEMBL ID:

UniProt ID: A0A158

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:

Apendix: None

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1908078.189887
FMO2-HF: Nuclear repulsion	1837061.037411
FMO2-HF: Total energy	-71017.152476
FMO2-MP2: Total energy	-71223.766662

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(B:1:LYS)

Summations of interaction energy for fragment #1(B:1: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.
-74.314	-66.467	1.535	-4.233	-5.148	-0.015

Interaction energy analysis for fragmet #1(B:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 0.926

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	B	3	ASP	-1	-0.862	-0.925	2.136	-36.503	-29.021	1.517	-4.299	-4.700	-0.016
4	B	4	ALA	0	-0.056	-0.023	3.643	0.698	1.063	0.018	0.066	-0.448	0.001
5	B	5	GLU	-1	-0.821	-0.898	6.037	-18.419	-18.419	0.000	0.000	0.000	0.000
6	B	6	PRO	0	-0.080	-0.052	9.463	-0.732	-0.732	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.017	0.002	12.356	0.399	0.399	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.010	0.020	14.531	1.037	1.037	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.804	-0.914	17.746	-12.964	-12.964	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.048	-0.032	19.104	-0.183	-0.183	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.927	-0.951	21.378	-10.949	-10.949	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.058	-0.039	22.055	0.366	0.366	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.092	-0.054	21.230	-0.107	-0.107	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.005	0.007	16.774	-0.157	-0.157	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.014	0.017	17.854	0.804	0.804	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.063	-0.045	18.225	-0.471	-0.471	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.025	0.001	16.772	-0.233	-0.233	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.888	0.948	21.541	11.715	11.715	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.064	-0.030	23.972	0.665	0.665	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.883	0.947	24.734	9.483	9.483	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.084	0.058	22.824	0.255	0.255	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.020	0.025	25.939	0.283	0.283	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.026	0.002	21.222	-0.371	-0.371	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.008	0.019	24.608	0.397	0.397	0.000	0.000	0.000	0.000
25	B	25	PRO	0	-0.067	0.000	24.657	-0.569	-0.569	0.000	0.000	0.000	0.000
26	B	26	SER	0	0.004	-0.009	22.458	0.106	0.106	0.000	0.000	0.000	0.000
27	B	27	ASN	0	-0.019	-0.011	24.510	0.191	0.191	0.000	0.000	0.000	0.000
28	B	28	TRP	0	-0.006	-0.018	26.916	-0.066	-0.066	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.050	0.048	26.954	0.213	0.213	0.000	0.000	0.000	0.000
30	B	30	PRO	0	0.018	0.056	27.010	-0.283	-0.283	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.004	-0.026	29.986	-0.090	-0.090	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.021	-0.029	29.446	-0.065	-0.065	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.091	0.055	29.367	0.342	0.342	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.031	0.010	28.695	-0.442	-0.442	0.000	0.000	0.000	0.000
35	B	35	LEU	0	0.006	-0.011	24.076	0.031	0.031	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.867	0.943	28.786	9.451	9.451	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.019	0.036	30.036	-0.204	-0.204	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.005	-0.004	32.224	0.248	0.248	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.938	0.970	34.186	7.571	7.571	0.000	0.000	0.000	0.000
40	B	40	THR	0	-0.024	-0.034	32.633	-0.099	-0.099	0.000	0.000	0.000	0.000
41	B	41	ARG	1	0.764	0.861	35.015	8.839	8.839	0.000	0.000	0.000	0.000
42	B	42	ASN	0	-0.032	-0.055	37.646	0.210	0.210	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.017	0.011	38.663	-0.206	-0.206	0.000	0.000	0.000	0.000
44	B	44	ASN	0	0.024	0.058	38.084	0.067	0.067	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.050	-0.053	36.025	-0.047	-0.047	0.000	0.000	0.000	0.000
46	B	46	PRO	0	0.017	0.014	34.263	-0.224	-0.224	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.045	0.075	28.786	-0.102	-0.102	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.036	-0.030	28.943	-0.406	-0.406	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.023	0.029	25.729	0.356	0.356	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.050	-0.037	27.791	-0.142	-0.142	0.000	0.000	0.000	0.000
51	B	51	GLN	0	0.035	0.027	25.899	-0.218	-0.218	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.863	-0.921	29.172	-8.802	-8.802	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.036	-0.017	31.922	-0.201	-0.201	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.037	-0.032	34.300	0.221	0.221	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.820	-0.938	33.700	-8.945	-8.945	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.009	0.028	34.749	-0.030	-0.030	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.040	-0.011	34.195	0.060	0.060	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.009	-0.003	30.637	0.014	0.014	0.000	0.000	0.000	0.000
59	B	59	GLY	0	0.005	-0.036	30.255	-0.343	-0.343	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.054	-0.030	30.084	0.240	0.240	0.000	0.000	0.000	0.000
61	B	61	PRO	0	-0.004	-0.015	28.519	-0.374	-0.374	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.029	-0.016	23.420	0.054	0.054	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.845	0.925	24.064	10.799	10.799	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.109	0.051	17.677	-0.035	-0.035	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.018	0.031	20.228	0.008	0.008	0.000	0.000	0.000	0.000
66	B	66	ILE	0	0.163	0.084	14.661	-0.139	-0.139	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.704	0.817	18.323	13.536	13.536	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.839	-0.887	21.560	-11.917	-11.917	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.017	-0.009	18.747	0.088	0.088	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.013	-0.006	22.854	0.442	0.442	0.000	0.000	0.000	0.000
71	B	71	PRO	0	-0.041	-0.006	17.992	0.091	0.091	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.993	0.975	18.556	13.548	13.548	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.052	-0.029	14.066	0.706	0.706	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.032	0.034	14.104	-0.498	-0.498	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.062	0.024	9.326	0.643	0.643	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.010	-0.004	7.487	-0.357	-0.357	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.933	-0.975	5.303	-49.697	-49.697	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.008	-0.005	7.899	-0.623	-0.623	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.929	-0.943	10.617	-20.564	-20.564	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.004	-0.027	12.557	1.485	1.485	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.037	-0.030	16.124	-0.135	-0.135	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.005	0.037	19.230	0.552	0.552	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.741	-0.883	21.105	-11.499	-11.499	0.000	0.000	0.000	0.000
84	B	84	PHE	0	0.009	0.014	24.855	-0.031	-0.031	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.022	-0.038	27.820	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.950	-0.970	30.433	-8.351	-8.351	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.846	0.951	32.137	8.907	8.907	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.053	0.029	32.969	0.253	0.253	0.000	0.000	0.000	0.000
89	B	89	ASN	0	0.002	-0.033	35.809	-0.160	-0.160	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.048	0.065	32.523	0.013	0.013	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.855	-0.938	32.097	-9.359	-9.359	0.000	0.000	0.000	0.000
92	B	93	ASN	0	0.023	0.002	27.107	0.134	0.134	0.000	0.000	0.000	0.000
93	B	94	ARG	1	0.870	0.912	28.204	10.785	10.785	0.000	0.000	0.000	0.000
94	B	95	ALA	0	-0.023	-0.013	23.903	-0.213	-0.213	0.000	0.000	0.000	0.000
95	B	96	TRP	0	-0.032	-0.005	20.728	0.166	0.166	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.031	0.009	21.514	-0.714	-0.714	0.000	0.000	0.000	0.000
97	B	98	LEU	0	0.004	0.001	18.455	0.315	0.315	0.000	0.000	0.000	0.000
98	B	99	PHE	0	0.023	0.039	22.415	-0.137	-0.137	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.892	0.935	23.071	11.601	11.601	0.000	0.000	0.000	0.000
100	B	101	GLY	0	-0.043	-0.028	25.138	0.349	0.349	0.000	0.000	0.000	0.000
101	B	102	ASP	-1	-0.786	-0.874	26.057	-10.726	-10.726	0.000	0.000	0.000	0.000
102	B	103	ASP	-1	-0.878	-0.955	29.708	-9.262	-9.262	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.948	0.988	32.230	8.617	8.617	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.074	-0.055	29.555	0.131	0.131	0.000	0.000	0.000	0.000
105	B	106	HIS	0	-0.038	-0.029	28.289	-0.112	-0.112	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.939	0.983	21.511	13.482	13.482	0.000	0.000	0.000	0.000
107	B	108	ALA	0	-0.037	-0.018	20.818	0.444	0.444	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.812	0.931	22.425	11.103	11.103	0.000	0.000	0.000	0.000
109	B	110	VAL	0	0.014	0.020	22.868	-0.178	-0.178	0.000	0.000	0.000	0.000
110	B	111	GLY	0	0.004	-0.033	24.282	0.560	0.560	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.011	0.031	25.609	-0.350	-0.350	0.000	0.000	0.000	0.000
112	B	113	GLY	0	-0.001	-0.017	28.077	0.335	0.335	0.000	0.000	0.000	0.000
113	B	114	GLY	0	-0.012	-0.006	28.701	-0.373	-0.373	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.046	0.026	30.270	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	116	ASN	0	-0.064	-0.045	31.552	-0.235	-0.235	0.000	0.000	0.000	0.000
116	B	117	GLY	0	0.030	0.021	33.213	0.275	0.275	0.000	0.000	0.000	0.000
117	B	118	HIS	0	-0.020	-0.039	35.000	-0.287	-0.287	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.023	0.041	32.657	0.004	0.004	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.033	-0.053	30.295	-0.268	-0.268	0.000	0.000	0.000	0.000
120	B	121	GLY	0	0.018	0.012	29.701	0.262	0.262	0.000	0.000	0.000	0.000
121	B	122	GLU	-1	-0.791	-0.874	27.167	-11.463	-11.463	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.008	-0.002	24.946	-0.319	-0.319	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.051	-0.035	19.838	-0.093	-0.093	0.000	0.000	0.000	0.000
124	B	125	ARG	1	0.801	0.889	20.150	13.033	13.033	0.000	0.000	0.000	0.000
125	B	126	GLY	0	0.086	0.021	16.560	-0.502	-0.502	0.000	0.000	0.000	0.000
126	B	127	GLY	0	-0.009	0.025	14.881	1.250	1.250	0.000	0.000	0.000	0.000
127	B	128	PHE	0	-0.087	-0.066	13.564	-0.875	-0.875	0.000	0.000	0.000	0.000
128	B	129	TYR	0	0.022	0.011	7.343	0.246	0.246	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.100	-0.061	10.603	2.303	2.303	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.737	-0.850	10.691	-21.319	-21.319	0.000	0.000	0.000	0.000
131	B	132	GLN	0	-0.114	-0.071	11.119	-1.738	-1.738	0.000	0.000	0.000	0.000
132	B	133	HIS	0	0.003	0.025	7.185	0.448	0.448	0.000	0.000	0.000	0.000
133	B	134	GLY	0	-0.041	-0.024	11.533	1.067	1.067	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.006	-0.016	14.031	-0.016	-0.016	0.000	0.000	0.000	0.000
135	B	136	ARG	1	0.965	0.979	16.653	13.183	13.183	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.019	-0.023	19.595	0.584	0.584	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.012	0.018	19.693	-0.088	-0.088	0.000	0.000	0.000	0.000
138	B	139	THR	0	0.022	0.022	16.422	-0.336	-0.336	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.064	-0.035	15.052	0.293	0.293	0.000	0.000	0.000	0.000
140	B	141	LYS	1	0.894	0.948	11.221	24.254	24.254	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.068	0.043	13.651	-0.956	-0.956	0.000	0.000	0.000	0.000
142	B	143	VAL	0	-0.037	-0.018	9.620	0.600	0.600	0.000	0.000	0.000	0.000
143	B	144	PHE	0	0.015	0.011	12.810	0.456	0.456	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.042	-0.072	8.581	-1.256	-1.256	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.882	0.945	12.231	18.371	18.371	0.000	0.000	0.000	0.000
146	B	147	ASP	-1	-0.792	-0.906	14.130	-17.844	-17.844	0.000	0.000	0.000	0.000
147	B	148	GLY	0	-0.077	-0.029	16.677	0.003	0.003	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.014	-0.034	15.698	0.392	0.392	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.104	-0.042	13.603	0.062	0.062	0.000	0.000	0.000	0.000
150	B	151	THR	0	0.107	0.097	8.611	-1.780	-1.780	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.000	0.019	10.504	-0.971	-0.971	0.000	0.000	0.000	0.000
152	B	154	ASP	-1	-0.783	-0.887	12.601	-22.874	-22.874	0.000	0.000	0.000	0.000
153	B	155	VAL	0	0.000	-0.013	14.443	0.929	0.929	0.000	0.000	0.000	0.000
154	B	156	GLY	0	-0.011	-0.008	17.757	0.044	0.044	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.730	0.816	20.516	12.796	12.796	0.000	0.000	0.000	0.000
156	B	158	TYR	0	0.004	0.010	24.210	0.100	0.100	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.044	0.017	27.163	0.083	0.083	0.000	0.000	0.000	0.000
158	B	160	ASN	0	-0.047	-0.037	30.657	-0.068	-0.068	0.000	0.000	0.000	0.000
159	B	161	ARG	1	0.950	0.975	33.571	8.272	8.272	0.000	0.000	0.000	0.000
160	B	162	GLU	-1	-0.768	-0.850	34.862	-8.644	-8.644	0.000	0.000	0.000	0.000
161	B	163	GLY	0	0.082	0.030	33.411	0.136	0.136	0.000	0.000	0.000	0.000
162	B	164	ARG	1	0.834	0.920	28.276	10.619	10.619	0.000	0.000	0.000	0.000
163	B	165	ARG	1	0.927	0.990	28.037	9.964	9.964	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.085	0.035	22.131	-0.123	-0.123	0.000	0.000	0.000	0.000
165	B	167	GLY	0	-0.004	-0.011	22.114	0.451	0.451	0.000	0.000	0.000	0.000
166	B	168	LEU	0	-0.008	0.022	16.831	-0.177	-0.177	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.012	-0.021	18.604	0.741	0.741	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.863	-0.930	17.367	-14.926	-14.926	0.000	0.000	0.000	0.000
169	B	171	ALA	0	-0.027	-0.008	16.687	-0.760	-0.760	0.000	0.000	0.000	0.000
170	B	172	GLY	0	0.053	0.022	15.634	-1.250	-1.250	0.000	0.000	0.000	0.000
171	B	173	GLU	-1	-0.906	-0.922	16.671	-12.246	-12.246	0.000	0.000	0.000	0.000
172	B	174	LEU	0	-0.049	-0.021	18.395	-0.437	-0.437	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.055	0.036	18.839	-0.817	-0.817	0.000	0.000	0.000	0.000
174	B	176	VAL	0	-0.058	-0.047	18.095	0.788	0.788	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.039	0.034	19.688	-0.431	-0.431	0.000	0.000	0.000	0.000
176	B	178	PHE	0	-0.025	-0.018	17.394	0.352	0.352	0.000	0.000	0.000	0.000
177	B	179	GLU	-1	-0.753	-0.867	22.652	-10.161	-10.161	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.930	0.964	25.318	11.466	11.466	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.023	-0.030	26.425	0.303	0.303	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.025	0.020	29.458	0.389	0.389	0.000	0.000	0.000	0.000
181	B	183	GLY	0	-0.068	-0.057	30.365	-0.279	-0.279	0.000	0.000	0.000	0.000
182	B	184	GLY	0	0.068	0.042	31.453	0.031	0.031	0.000	0.000	0.000	0.000
183	B	185	ASN	0	-0.023	-0.002	28.709	-0.352	-0.352	0.000	0.000	0.000	0.000

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