FMO DATABASE

FMODB ID: JQN29

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	OptAll
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	-1908137.055008
FMO2-HF: Nuclear repulsion	1837466.447918
FMO2-HF: Total energy	-70670.607091
FMO2-MP2: Total energy	-70876.096322

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.
-25.525	-15.355	12.271	-9.379	-13.061	-0.053

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 : 0.024 / q_NPA : 0.012

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	0.011	-0.005	2.609	-1.509	1.693	0.232	-1.603	-1.830	0.008
4	A	4	GLU	-1	-0.820	-0.898	6.468	0.268	0.268	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.815	0.904	8.532	-0.436	-0.436	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.058	0.056	9.443	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.078	-0.051	11.955	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.059	-0.051	14.180	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.013	-0.006	16.708	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.046	0.027	18.323	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.033	0.008	20.008	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.031	0.006	16.395	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.050	0.004	17.299	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.013	0.001	16.958	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.799	-0.871	18.762	-0.233	-0.233	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.012	-0.010	20.011	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.917	-0.956	22.680	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.821	0.883	18.544	0.250	0.250	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.037	0.006	18.840	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.009	0.020	14.417	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.026	-0.012	13.453	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.877	-0.926	12.511	-0.829	-0.829	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.009	-0.022	12.285	0.150	0.150	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.842	-0.925	11.785	-1.004	-1.004	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.026	-0.022	12.979	0.091	0.091	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.055	-0.004	10.740	0.144	0.144	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.930	0.958	11.565	0.463	0.463	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.001	-0.004	7.671	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.041	0.027	10.850	0.110	0.110	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.017	-0.008	7.895	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.012	0.009	11.880	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.785	-0.883	14.286	0.488	0.488	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.808	0.905	15.579	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.817	0.885	17.463	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.006	0.008	16.427	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.011	-0.015	20.466	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.034	-0.053	23.965	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.017	-0.013	23.189	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.920	0.951	24.276	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.759	-0.832	22.876	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.065	0.027	18.923	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.008	0.011	21.920	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.048	0.019	23.458	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.005	0.005	17.365	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.035	-0.017	19.570	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.896	-0.949	21.705	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.063	-0.055	21.371	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.002	0.000	18.716	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.010	-0.007	20.352	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.858	0.933	23.533	0.157	0.157	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.006	0.007	22.314	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.020	-0.009	21.941	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.034	0.032	16.923	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.050	-0.022	14.717	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.002	-0.002	13.913	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.006	0.007	7.065	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.007	-0.004	11.578	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.038	-0.006	4.830	0.209	0.209	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.051	0.037	10.938	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.847	-0.902	13.635	0.272	0.272	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.837	-0.917	15.844	0.105	0.105	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.012	0.018	16.060	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.829	-0.909	18.854	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.027	0.001	22.472	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.880	-0.936	24.884	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.021	0.024	21.469	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	-0.010	19.047	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.021	0.007	21.766	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.012	-0.015	24.828	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.015	-0.005	18.204	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.003	-0.003	21.181	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	0.003	22.812	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.038	-0.036	24.352	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.840	0.935	19.222	0.272	0.272	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.050	-0.032	22.858	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.878	0.944	25.705	0.120	0.120	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.008	0.009	24.730	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.055	-0.027	25.139	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.030	0.008	20.103	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.852	0.929	18.530	0.404	0.404	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.019	0.013	16.139	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.000	-0.009	11.934	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.034	0.027	13.308	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.010	0.012	7.519	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.895	0.928	12.169	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.058	0.024	9.416	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.003	0.012	6.127	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.017	0.002	9.339	0.034	0.034	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.000	-0.022	12.301	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.067	0.033	15.685	0.037	0.037	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.806	-0.914	15.664	0.433	0.433	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.763	0.855	12.783	-0.580	-0.580	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.765	0.875	11.330	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.037	-0.005	11.100	0.132	0.132	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.080	-0.051	11.708	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.029	-0.025	6.848	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.003	0.002	6.821	0.523	0.523	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.793	-0.883	8.867	0.202	0.202	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.781	-0.840	5.888	1.258	1.258	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.006	-0.008	3.235	-1.227	-0.365	0.072	-0.359	-0.575	0.003
101	A	101	ALA	0	0.017	0.025	5.675	-0.912	-0.885	-0.001	0.000	-0.026	0.000
102	A	102	ILE	0	0.023	0.014	8.676	-0.257	-0.257	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.055	-0.026	2.452	-0.818	-1.064	2.497	-0.852	-1.399	-0.001
104	A	104	THR	0	-0.073	-0.052	6.044	-0.449	-0.449	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.057	0.034	8.606	0.043	0.043	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.025	0.024	11.122	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.086	-0.051	12.757	0.069	0.069	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.049	-0.016	11.464	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.019	0.018	14.094	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.829	0.888	13.993	-0.270	-0.270	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.774	-0.866	19.205	0.078	0.078	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.942	-0.954	22.629	0.108	0.108	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.049	-0.032	20.848	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.006	-0.016	20.909	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.049	-0.012	20.577	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.038	0.012	21.583	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.003	-0.022	19.142	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.888	-0.924	22.075	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.064	-0.039	24.914	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.032	-0.003	20.042	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.014	-0.002	22.188	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.809	-0.904	19.595	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.024	-0.005	18.536	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.019	0.001	16.322	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.084	-0.037	14.227	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.085	0.051	10.853	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.103	-0.053	10.772	0.074	0.074	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.038	0.017	7.262	-0.223	-0.223	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	0.015	8.971	0.261	0.261	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.806	0.893	8.646	1.203	1.203	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.042	-0.009	6.772	-0.786	-0.786	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.033	0.004	7.742	0.402	0.402	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.062	-0.022	8.013	-0.249	-0.249	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.012	-0.004	10.446	0.169	0.169	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.879	0.914	13.123	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.800	-0.885	13.560	0.087	0.087	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.778	0.885	7.597	-0.633	-0.633	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.040	0.004	4.495	-0.191	-0.103	-0.001	-0.004	-0.083	0.000
139	A	139	THR	0	-0.050	-0.029	4.426	0.193	0.312	-0.001	-0.048	-0.070	0.000
140	A	140	VAL	0	-0.005	-0.009	2.456	-0.138	1.525	0.577	-0.782	-1.458	0.001
141	A	141	VAL	0	-0.002	0.003	2.612	-6.769	-4.495	0.877	-1.466	-1.686	-0.019
142	A	142	GLY	0	0.087	0.030	4.870	1.119	1.119	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.867	-0.931	6.749	-1.014	-1.014	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.004	0.007	9.741	0.160	0.160	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.060	-0.058	11.304	0.182	0.182	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.009	-0.004	9.476	0.035	0.035	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.008	0.009	11.033	0.023	0.023	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.013	-0.006	12.067	0.064	0.064	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.835	-0.921	11.801	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.014	0.010	7.380	0.142	0.142	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.002	0.001	9.738	0.149	0.149	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.041	-0.027	12.508	0.102	0.102	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.849	0.913	9.232	-0.517	-0.517	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.042	0.014	9.208	0.142	0.142	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.911	0.958	11.585	0.090	0.090	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.021	0.022	14.004	0.062	0.062	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.006	-0.005	9.620	0.024	0.024	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.971	0.991	13.153	-0.266	-0.266	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.002	-0.016	16.139	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.012	0.014	14.948	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.067	-0.039	14.288	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.040	-0.012	18.147	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.065	-0.030	20.682	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.038	-0.024	19.769	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.792	-0.906	22.347	0.236	0.236	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.036	-0.004	22.002	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.809	-0.903	20.414	0.355	0.355	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.017	-0.001	16.834	0.075	0.075	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.732	-0.838	16.331	0.681	0.681	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.781	0.889	15.454	-0.239	-0.239	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.872	-0.931	13.754	0.760	0.760	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.839	0.901	11.893	-0.800	-0.800	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.036	-0.023	10.669	0.239	0.239	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.082	0.037	10.696	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.795	-0.876	7.707	1.647	1.647	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.778	0.859	6.231	-0.561	-0.561	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.011	0.004	6.343	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.028	0.000	6.612	-0.396	-0.396	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.784	0.867	2.300	-4.704	-3.343	2.257	-1.599	-2.019	0.000
180	A	180	LEU	0	0.004	0.009	2.040	-11.991	-11.280	5.763	-2.655	-3.819	-0.045
181	A	181	SER	0	-0.072	-0.033	4.475	-0.303	-0.194	-0.001	-0.011	-0.096	0.000

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