FMO DATABASE

FMODB ID: 89RNY

Calculation Name: 5CDK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CDK

Chain ID: A

ChEMBL ID:

UniProt ID: A8JE91

Base Structure: X-ray

Registration Date: 2023-09-23

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1901517.370506
FMO2-HF: Nuclear repulsion	1830848.178947
FMO2-HF: Total energy	-70669.191559
FMO2-MP2: Total energy	-70874.822453

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:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-28.482	-15.671	6.366	-7.935	-11.239	-0.046

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.006

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	3	PHE	0	-0.021	-0.035	3.347	-2.899	0.210	-0.008	-1.487	-1.614	0.010
4	A	4	GLU	-1	-0.827	-0.904	6.530	0.981	0.981	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.838	0.932	9.587	-0.919	-0.919	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.082	0.061	10.356	0.068	0.068	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.076	-0.033	12.974	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.043	-0.028	15.050	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.026	0.006	17.621	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.037	0.022	19.342	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.023	0.005	21.112	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.003	-0.018	17.253	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.055	0.002	17.897	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.008	-0.017	17.451	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.793	-0.875	18.840	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.006	-0.024	20.571	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.899	-0.952	23.163	0.077	0.077	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.821	0.903	18.221	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.069	-0.014	19.139	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.007	-0.006	14.596	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.022	0.007	14.047	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.945	-0.977	12.727	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.006	-0.011	12.236	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.906	-0.961	11.783	-0.669	-0.669	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.041	-0.019	12.606	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.048	-0.009	10.717	0.182	0.182	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.949	0.978	11.528	0.540	0.540	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.024	-0.018	7.341	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.054	0.031	10.674	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.020	-0.003	7.522	0.082	0.082	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.003	11.477	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.869	-0.918	14.374	0.202	0.202	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.946	0.979	15.383	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.845	0.919	17.502	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	0.002	16.788	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.035	0.026	20.718	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.007	-0.026	24.273	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.037	-0.002	23.360	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.958	0.976	24.450	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.812	-0.902	22.899	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.011	-0.004	18.988	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.009	0.006	21.981	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.072	0.040	23.531	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.005	0.011	17.321	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.046	-0.031	19.588	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.931	-0.969	21.602	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.083	-0.051	20.907	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.001	0.000	18.572	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.005	-0.006	20.258	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.906	0.960	23.523	0.209	0.209	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.024	-0.023	21.974	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.028	-0.009	21.844	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.016	-0.010	16.714	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.063	-0.031	14.700	0.050	0.050	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.030	0.015	13.926	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.012	-0.003	7.742	0.086	0.086	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.003	-0.002	11.564	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.042	-0.011	5.064	0.242	0.242	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.045	0.034	11.227	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.942	-0.964	14.223	0.252	0.252	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.924	-0.988	16.113	0.215	0.215	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.013	0.011	16.530	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.900	-0.949	19.271	0.074	0.074	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.017	-0.010	22.984	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.875	-0.928	25.415	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.011	0.008	22.205	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	-0.008	19.750	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.013	22.554	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.003	0.001	25.179	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.006	0.009	18.730	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.011	-0.011	22.407	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.002	23.826	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.052	-0.048	24.429	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.887	0.968	20.515	0.048	0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.078	-0.045	23.526	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.961	26.578	0.058	0.058	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.004	0.019	25.508	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.070	-0.025	26.039	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.015	0.006	20.143	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.889	0.968	18.429	0.337	0.337	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.016	0.004	16.584	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.000	0.001	12.701	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.029	0.023	13.965	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.003	-0.009	8.283	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.968	0.980	12.886	-0.336	-0.336	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.055	0.025	10.109	0.151	0.151	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.006	0.005	6.799	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.028	0.008	10.077	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.014	-0.017	12.783	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.034	0.013	15.989	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.797	-0.901	16.125	0.179	0.179	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.749	0.840	13.170	-0.492	-0.492	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.932	0.984	11.826	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.045	-0.017	11.347	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.089	-0.041	11.855	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.061	-0.043	7.373	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.025	0.015	6.863	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.838	-0.932	8.365	-0.745	-0.745	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.788	-0.862	6.028	0.169	0.169	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.005	-0.010	2.931	-1.164	-0.663	0.040	-0.146	-0.394	0.000
101	A	101	ALA	0	0.001	0.010	4.968	-0.586	-0.565	-0.001	0.000	-0.020	0.000
102	A	102	ILE	0	0.013	0.007	8.462	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.060	-0.040	2.472	-1.426	-0.820	0.993	-0.474	-1.124	-0.002
104	A	104	THR	0	-0.094	-0.059	5.300	0.231	0.231	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.074	0.047	7.929	0.289	0.289	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.005	0.014	10.108	0.152	0.152	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.057	-0.028	11.608	0.045	0.045	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.047	-0.021	11.081	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.002	0.001	13.499	0.030	0.030	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.911	0.952	13.925	0.208	0.208	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.877	-0.941	18.595	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.942	-0.954	21.880	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.038	-0.034	20.495	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.007	0.002	20.655	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.035	-0.010	19.860	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.032	-0.036	21.045	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	-0.031	18.878	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.909	-0.944	21.668	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.025	0.037	24.575	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.015	0.016	19.564	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.011	-0.008	21.341	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.840	-0.923	18.825	-0.370	-0.370	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.001	0.007	17.896	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.056	-0.020	15.680	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.053	-0.022	13.640	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.075	0.043	10.153	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.065	-0.047	10.466	0.257	0.257	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.002	0.014	7.080	-0.368	-0.368	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.013	8.513	0.411	0.411	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.968	0.983	8.200	0.827	0.827	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.032	-0.001	7.016	-0.604	-0.604	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.012	-0.009	7.938	0.137	0.137	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.057	-0.014	9.050	0.163	0.163	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.052	0.014	11.446	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.967	0.971	14.016	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.918	-0.965	14.169	0.514	0.514	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.817	0.909	7.454	-1.858	-1.858	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.029	0.003	5.578	-0.460	-0.460	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.057	-0.034	3.733	1.002	1.208	0.000	-0.101	-0.106	0.000
140	A	140	VAL	0	0.020	0.009	2.606	-1.344	0.485	0.411	-0.835	-1.404	0.003
141	A	141	VAL	0	-0.015	-0.005	2.394	-7.682	-5.655	2.052	-1.846	-2.232	-0.026
142	A	142	GLY	0	0.069	0.018	5.036	0.738	0.738	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.868	-0.945	6.563	-1.109	-1.109	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.029	-0.010	9.631	0.256	0.256	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.015	-0.015	11.514	0.242	0.242	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.003	0.008	9.220	0.150	0.150	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.016	0.014	11.231	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.005	-0.011	12.247	0.048	0.048	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.847	-0.914	12.010	-0.740	-0.740	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.008	0.003	7.389	0.096	0.096	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.026	-0.013	9.961	0.186	0.186	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.025	-0.021	12.633	0.149	0.149	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.887	0.936	9.610	0.355	0.355	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.045	0.022	9.360	0.187	0.187	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.873	0.924	11.663	0.390	0.390	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.053	0.037	14.443	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.026	0.002	10.004	0.068	0.068	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.989	0.995	13.763	0.077	0.077	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.010	-0.019	16.464	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.038	-0.014	15.363	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.053	-0.046	15.023	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.055	-0.030	18.344	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.031	0.007	21.307	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.078	-0.023	20.073	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.842	-0.927	22.350	0.142	0.142	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.032	-0.017	21.879	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.877	-0.949	20.637	0.278	0.278	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.001	-0.004	16.754	0.060	0.060	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.763	-0.852	16.738	0.490	0.490	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.954	0.987	15.891	-0.202	-0.202	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.896	-0.941	14.031	0.683	0.683	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.941	0.964	12.194	-0.757	-0.757	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.047	-0.025	10.866	0.171	0.171	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.063	0.038	10.987	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.917	-0.965	8.363	1.274	1.274	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.748	0.851	6.643	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.009	0.004	6.579	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.014	-0.003	6.999	-0.397	-0.397	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.876	0.940	2.285	-4.550	-3.560	1.206	-0.884	-1.311	-0.001
180	A	180	LEU	0	-0.004	0.002	2.405	-9.888	-6.482	1.674	-2.154	-2.926	-0.030
181	A	181	SER	0	-0.079	-0.027	4.760	-0.810	-0.694	-0.001	-0.008	-0.108	0.000

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