FMO DATABASE

FMODB ID: 497RN

Calculation Name: 1CT4-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CT4

Chain ID: E

ChEMBL ID:

UniProt ID: P68390

Base Structure: X-ray

Registration Date: 2023-09-20

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1753855.597529
FMO2-HF: Nuclear repulsion	1687414.170543
FMO2-HF: Total energy	-66441.426986
FMO2-MP2: Total energy	-66633.192059

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(E:16:ILE)

Summations of interaction energy for fragment #1(E:16:ILE)

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.
-29.996	-15.702	20.956	-13.747	-21.501	-0.077

Interaction energy analysis for fragmet #1(E:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.002

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	E	18	GLY	0	0.055	0.019	3.377	-2.212	1.428	0.023	-2.033	-1.630	0.004
4	E	19	GLY	0	0.003	-0.026	6.094	0.231	0.231	0.000	0.000	0.000	0.000
5	E	29	ASP	-1	-0.810	-0.851	2.361	-2.214	-0.612	2.456	-1.597	-2.461	-0.008
6	E	30	ALA	0	-0.020	-0.017	3.988	-0.519	-0.241	0.005	-0.072	-0.210	0.000
7	E	31	ILE	0	-0.038	0.001	2.861	-1.407	0.094	0.358	-0.675	-1.184	-0.007
8	E	32	TYR	0	0.004	-0.008	4.993	-0.287	-0.249	-0.001	-0.002	-0.034	0.000
9	E	33	SER	0	0.096	0.052	8.290	0.046	0.046	0.000	0.000	0.000	0.000
10	E	34	SER	0	0.007	-0.011	11.436	0.041	0.041	0.000	0.000	0.000	0.000
11	E	39	THR	0	0.016	0.012	14.584	0.008	0.008	0.000	0.000	0.000	0.000
12	E	40	GLY	0	0.016	0.004	13.425	-0.010	-0.010	0.000	0.000	0.000	0.000
13	E	41	ARG	1	0.805	0.890	7.961	-0.153	-0.153	0.000	0.000	0.000	0.000
14	E	42	CYS	0	-0.093	-0.014	8.537	-0.014	-0.014	0.000	0.000	0.000	0.000
15	E	43	SER	0	0.026	0.009	6.295	0.118	0.118	0.000	0.000	0.000	0.000
16	E	44	LEU	0	-0.003	0.020	2.391	-0.892	-0.206	1.693	-0.436	-1.943	-0.003
17	E	45	GLY	0	0.062	0.035	5.799	-0.024	-0.024	0.000	0.000	0.000	0.000
18	E	46	PHE	0	0.003	-0.023	7.831	-0.106	-0.106	0.000	0.000	0.000	0.000
19	E	47	ASN	0	-0.012	0.004	3.089	0.401	1.282	0.024	-0.451	-0.454	0.001
20	E	48	VAL	0	-0.022	-0.013	6.682	0.216	0.216	0.000	0.000	0.000	0.000
21	E	48	ARG	1	0.862	0.929	9.923	0.737	0.737	0.000	0.000	0.000	0.000
22	E	48	SER	0	0.059	0.013	12.506	0.066	0.066	0.000	0.000	0.000	0.000
23	E	48	GLY	0	0.032	0.026	16.116	0.024	0.024	0.000	0.000	0.000	0.000
24	E	48	SER	0	-0.016	-0.010	15.421	-0.068	-0.068	0.000	0.000	0.000	0.000
25	E	49	THR	0	-0.013	0.007	13.416	-0.001	-0.001	0.000	0.000	0.000	0.000
26	E	50	TYR	0	0.009	-0.004	8.415	-0.033	-0.033	0.000	0.000	0.000	0.000
27	E	51	TYR	0	0.003	-0.015	8.750	0.193	0.193	0.000	0.000	0.000	0.000
28	E	52	PHE	0	0.022	0.016	4.901	-0.331	-0.331	0.000	0.000	0.000	0.000
29	E	53	LEU	0	0.016	0.015	7.361	0.245	0.245	0.000	0.000	0.000	0.000
30	E	54	THR	0	-0.007	-0.022	8.769	-0.096	-0.096	0.000	0.000	0.000	0.000
31	E	55	ALA	0	0.070	0.039	10.834	0.015	0.015	0.000	0.000	0.000	0.000
32	E	56	GLY	0	0.010	0.018	13.843	0.016	0.016	0.000	0.000	0.000	0.000
33	E	57	HIS	0	0.022	-0.016	15.905	0.038	0.038	0.000	0.000	0.000	0.000
34	E	59	THR	0	-0.074	-0.035	11.980	0.022	0.022	0.000	0.000	0.000	0.000
35	E	60	ASP	-1	-0.836	-0.909	14.065	-0.028	-0.028	0.000	0.000	0.000	0.000
36	E	62	GLY	0	-0.015	0.000	17.249	0.021	0.021	0.000	0.000	0.000	0.000
37	E	63	ALA	0	-0.050	-0.010	13.201	0.031	0.031	0.000	0.000	0.000	0.000
38	E	64	THR	0	0.047	0.025	14.298	-0.015	-0.015	0.000	0.000	0.000	0.000
39	E	65	THR	0	-0.053	-0.014	11.498	-0.035	-0.035	0.000	0.000	0.000	0.000
40	E	66	TRP	0	0.029	0.009	6.851	0.019	0.019	0.000	0.000	0.000	0.000
41	E	67	TRP	0	-0.001	-0.009	7.012	0.011	0.011	0.000	0.000	0.000	0.000
42	E	68	ALA	0	0.062	0.023	2.766	-0.578	-0.103	0.194	-0.145	-0.524	0.001
43	E	78	ASN	0	-0.010	-0.022	4.084	-0.209	-0.110	-0.001	0.008	-0.106	0.000
44	E	79	SER	0	0.058	0.032	7.389	-0.114	-0.114	0.000	0.000	0.000	0.000
45	E	80	ALA	0	-0.008	-0.003	10.810	-0.096	-0.096	0.000	0.000	0.000	0.000
46	E	81	ARG	1	0.853	0.924	10.209	-0.475	-0.475	0.000	0.000	0.000	0.000
47	E	82	THR	0	0.026	0.025	10.820	0.004	0.004	0.000	0.000	0.000	0.000
48	E	83	THR	0	-0.029	-0.007	6.029	0.011	0.011	0.000	0.000	0.000	0.000
49	E	84	VAL	0	0.015	0.008	6.926	0.173	0.173	0.000	0.000	0.000	0.000
50	E	85	LEU	0	-0.007	0.006	2.488	-0.809	-0.084	1.442	-0.334	-1.833	0.003
51	E	86	GLY	0	0.062	0.009	5.927	-0.267	-0.267	0.000	0.000	0.000	0.000
52	E	87	THR	0	-0.080	-0.038	8.725	0.086	0.086	0.000	0.000	0.000	0.000
53	E	88	THR	0	0.015	-0.019	11.971	-0.087	-0.087	0.000	0.000	0.000	0.000
54	E	89	SER	0	-0.094	-0.053	13.364	0.019	0.019	0.000	0.000	0.000	0.000
55	E	90	GLY	0	0.026	0.012	15.367	0.000	0.000	0.000	0.000	0.000	0.000
56	E	91	SER	0	-0.032	-0.033	15.622	-0.018	-0.018	0.000	0.000	0.000	0.000
57	E	93	SER	0	-0.011	-0.002	17.808	0.012	0.012	0.000	0.000	0.000	0.000
58	E	94	PHE	0	0.018	0.030	19.482	-0.019	-0.019	0.000	0.000	0.000	0.000
59	E	99	PRO	0	0.036	0.050	21.322	0.007	0.007	0.000	0.000	0.000	0.000
60	E	100	ASN	0	-0.038	-0.039	23.912	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	101	ASN	0	-0.034	-0.021	21.869	0.001	0.001	0.000	0.000	0.000	0.000
62	E	102	ASP	-1	-0.697	-0.830	17.816	-0.152	-0.152	0.000	0.000	0.000	0.000
63	E	103	TYR	0	-0.060	-0.023	15.800	-0.038	-0.038	0.000	0.000	0.000	0.000
64	E	104	GLY	0	0.059	0.028	14.388	0.049	0.049	0.000	0.000	0.000	0.000
65	E	105	ILE	0	-0.059	-0.014	11.419	-0.085	-0.085	0.000	0.000	0.000	0.000
66	E	106	VAL	0	0.012	0.018	8.019	0.101	0.101	0.000	0.000	0.000	0.000
67	E	107	ARG	1	0.962	0.991	8.945	0.031	0.031	0.000	0.000	0.000	0.000
68	E	108	TYR	0	-0.033	-0.041	2.765	-0.759	0.203	0.848	-0.476	-1.334	-0.005
69	E	109	THR	0	-0.074	-0.048	8.456	0.035	0.035	0.000	0.000	0.000	0.000
70	E	110	ASN	0	-0.020	0.007	6.399	-0.140	-0.140	0.000	0.000	0.000	0.000
71	E	111	THR	0	0.055	0.010	7.415	-0.177	-0.177	0.000	0.000	0.000	0.000
72	E	112	THR	0	-0.018	-0.011	8.814	-0.174	-0.174	0.000	0.000	0.000	0.000
73	E	113	ILE	0	-0.025	0.006	2.602	-1.658	-0.054	0.829	-0.509	-1.924	0.004
74	E	114	PRO	0	0.058	0.029	2.245	-1.843	-0.793	1.294	-0.938	-1.406	0.003
75	E	115	LYS	1	0.830	0.914	1.991	-6.343	-7.055	8.257	-3.731	-3.814	-0.039
76	E	116	ASP	-1	-0.819	-0.887	2.111	-10.764	-9.314	3.536	-2.348	-2.638	-0.031
77	E	117	GLY	0	0.024	0.020	4.813	0.130	0.145	-0.001	-0.008	-0.006	0.000
78	E	118	THR	0	-0.027	-0.032	6.798	0.162	0.162	0.000	0.000	0.000	0.000
79	E	119	VAL	0	-0.004	-0.006	7.757	-0.345	-0.345	0.000	0.000	0.000	0.000
80	E	120	GLY	0	0.019	0.015	6.525	0.390	0.390	0.000	0.000	0.000	0.000
81	E	121	GLY	0	-0.004	0.000	7.496	-0.307	-0.307	0.000	0.000	0.000	0.000
82	E	122	GLN	0	-0.102	-0.044	10.220	0.117	0.117	0.000	0.000	0.000	0.000
83	E	123	ASP	-1	-0.817	-0.922	11.142	-1.128	-1.128	0.000	0.000	0.000	0.000
84	E	124	ILE	0	-0.042	-0.015	11.648	0.144	0.144	0.000	0.000	0.000	0.000
85	E	125	THR	0	0.025	0.019	13.608	-0.049	-0.049	0.000	0.000	0.000	0.000
86	E	126	SER	0	-0.034	-0.010	16.394	0.067	0.067	0.000	0.000	0.000	0.000
87	E	127	ALA	0	0.030	0.009	16.517	-0.061	-0.061	0.000	0.000	0.000	0.000
88	E	128	ALA	0	-0.025	-0.011	18.205	0.041	0.041	0.000	0.000	0.000	0.000
89	E	129	ASN	0	0.045	0.030	20.827	-0.027	-0.027	0.000	0.000	0.000	0.000
90	E	130	ALA	0	0.050	0.020	22.267	0.003	0.003	0.000	0.000	0.000	0.000
91	E	131	THR	0	0.028	0.008	23.837	0.009	0.009	0.000	0.000	0.000	0.000
92	E	132	VAL	0	0.006	-0.007	26.890	-0.004	-0.004	0.000	0.000	0.000	0.000
93	E	133	GLY	0	0.013	0.010	28.495	0.003	0.003	0.000	0.000	0.000	0.000
94	E	134	MET	0	-0.100	-0.029	23.028	-0.010	-0.010	0.000	0.000	0.000	0.000
95	E	135	ALA	0	0.052	0.024	24.162	0.001	0.001	0.000	0.000	0.000	0.000
96	E	136	VAL	0	-0.043	-0.013	19.402	-0.028	-0.028	0.000	0.000	0.000	0.000
97	E	137	THR	0	0.021	0.013	15.359	0.052	0.052	0.000	0.000	0.000	0.000
98	E	138	ARG	1	0.821	0.928	13.402	0.113	0.113	0.000	0.000	0.000	0.000
99	E	139	ARG	1	0.818	0.886	5.477	0.446	0.446	0.000	0.000	0.000	0.000
100	E	140	GLY	0	-0.031	-0.029	9.554	-0.065	-0.065	0.000	0.000	0.000	0.000
101	E	141	SER	0	-0.002	-0.003	6.781	0.095	0.095	0.000	0.000	0.000	0.000
102	E	142	THR	0	-0.070	-0.040	8.894	0.107	0.107	0.000	0.000	0.000	0.000
103	E	143	THR	0	0.024	-0.012	12.525	0.009	0.009	0.000	0.000	0.000	0.000
104	E	156	GLY	0	0.014	0.035	11.864	0.009	0.009	0.000	0.000	0.000	0.000
105	E	157	THR	0	-0.035	-0.037	12.810	-0.064	-0.064	0.000	0.000	0.000	0.000
106	E	158	HIS	0	0.007	0.002	14.509	0.026	0.026	0.000	0.000	0.000	0.000
107	E	159	SER	0	-0.004	-0.021	17.684	-0.033	-0.033	0.000	0.000	0.000	0.000
108	E	160	GLY	0	0.001	0.002	20.236	0.026	0.026	0.000	0.000	0.000	0.000
109	E	161	SER	0	-0.026	-0.007	23.258	-0.011	-0.011	0.000	0.000	0.000	0.000
110	E	162	VAL	0	0.015	0.002	22.947	0.007	0.007	0.000	0.000	0.000	0.000
111	E	163	THR	0	-0.050	-0.033	25.174	0.006	0.006	0.000	0.000	0.000	0.000
112	E	164	ALA	0	-0.014	-0.010	27.233	0.011	0.011	0.000	0.000	0.000	0.000
113	E	165	LEU	0	0.005	0.000	25.732	-0.015	-0.015	0.000	0.000	0.000	0.000
114	E	166	ASN	0	-0.007	-0.003	27.335	0.007	0.007	0.000	0.000	0.000	0.000
115	E	167	ALA	0	0.003	0.021	26.968	0.011	0.011	0.000	0.000	0.000	0.000
116	E	168	THR	0	-0.011	-0.010	27.669	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	169	VAL	0	-0.045	-0.015	24.729	0.007	0.007	0.000	0.000	0.000	0.000
118	E	170	ASN	0	0.018	-0.003	27.443	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	171	TYR	0	-0.015	-0.017	21.173	0.009	0.009	0.000	0.000	0.000	0.000
120	E	172	GLY	0	0.034	0.030	26.146	0.009	0.009	0.000	0.000	0.000	0.000
121	E	173	GLY	0	-0.003	-0.017	28.194	-0.003	-0.003	0.000	0.000	0.000	0.000
122	E	174	GLY	0	-0.009	-0.006	29.609	0.003	0.003	0.000	0.000	0.000	0.000
123	E	175	ASP	-1	-0.891	-0.932	24.472	-0.060	-0.060	0.000	0.000	0.000	0.000
124	E	176	VAL	0	-0.063	-0.035	26.295	-0.003	-0.003	0.000	0.000	0.000	0.000
125	E	177	VAL	0	-0.014	-0.003	22.683	-0.005	-0.005	0.000	0.000	0.000	0.000
126	E	178	TYR	0	0.023	0.000	25.969	0.009	0.009	0.000	0.000	0.000	0.000
127	E	179	GLY	0	0.060	0.025	25.345	-0.012	-0.012	0.000	0.000	0.000	0.000
128	E	180	MET	0	-0.069	-0.012	20.616	-0.019	-0.019	0.000	0.000	0.000	0.000
129	E	181	ILE	0	0.001	0.000	20.232	0.012	0.012	0.000	0.000	0.000	0.000
130	E	182	ARG	1	0.893	0.946	22.948	0.099	0.099	0.000	0.000	0.000	0.000
131	E	183	THR	0	0.009	-0.005	20.987	-0.007	-0.007	0.000	0.000	0.000	0.000
132	E	184	ASN	0	0.011	-0.002	24.115	0.001	0.001	0.000	0.000	0.000	0.000
133	E	190	VAL	0	0.050	0.037	18.444	0.011	0.011	0.000	0.000	0.000	0.000
134	E	191	CYS	0	-0.042	0.003	19.292	-0.010	-0.010	0.000	0.000	0.000	0.000
135	E	192	ALA	0	0.045	0.006	16.334	-0.027	-0.027	0.000	0.000	0.000	0.000
136	E	192	GLU	-1	-0.818	-0.904	16.122	0.027	0.027	0.000	0.000	0.000	0.000
137	E	192	PRO	0	0.037	0.006	15.157	-0.010	-0.010	0.000	0.000	0.000	0.000
138	E	193	GLY	0	0.052	0.055	12.019	0.038	0.038	0.000	0.000	0.000	0.000
139	E	194	ASP	-1	-0.769	-0.863	10.419	-0.078	-0.078	0.000	0.000	0.000	0.000
140	E	195	SER	0	0.011	-0.007	11.796	-0.065	-0.065	0.000	0.000	0.000	0.000
141	E	196	GLY	0	-0.023	-0.020	10.686	0.004	0.004	0.000	0.000	0.000	0.000
142	E	197	GLY	0	0.001	0.016	9.181	-0.111	-0.111	0.000	0.000	0.000	0.000
143	E	198	PRO	0	-0.047	0.009	8.577	0.083	0.083	0.000	0.000	0.000	0.000
144	E	199	LEU	0	-0.020	0.000	11.492	0.069	0.069	0.000	0.000	0.000	0.000
145	E	200	TYR	0	0.037	-0.008	13.011	-0.050	-0.050	0.000	0.000	0.000	0.000
146	E	201	SER	0	-0.007	-0.014	15.909	0.064	0.064	0.000	0.000	0.000	0.000
147	E	202	GLY	0	0.046	0.039	18.613	0.013	0.013	0.000	0.000	0.000	0.000
148	E	207	THR	0	0.006	-0.001	16.019	-0.024	-0.024	0.000	0.000	0.000	0.000
149	E	208	ARG	1	0.877	0.926	17.032	0.303	0.303	0.000	0.000	0.000	0.000
150	E	209	ALA	0	0.037	0.012	13.980	0.014	0.014	0.000	0.000	0.000	0.000
151	E	210	ILE	0	-0.025	-0.021	15.614	0.057	0.057	0.000	0.000	0.000	0.000
152	E	211	GLY	0	0.012	-0.013	15.934	0.041	0.041	0.000	0.000	0.000	0.000
153	E	212	LEU	0	-0.028	0.000	11.759	-0.083	-0.083	0.000	0.000	0.000	0.000
154	E	213	THR	0	-0.036	-0.039	13.366	0.065	0.065	0.000	0.000	0.000	0.000
155	E	214	SER	0	-0.017	-0.021	15.113	0.013	0.013	0.000	0.000	0.000	0.000
156	E	215	GLY	0	0.082	0.031	17.874	0.023	0.023	0.000	0.000	0.000	0.000
157	E	216	GLY	0	-0.009	-0.015	19.842	-0.017	-0.017	0.000	0.000	0.000	0.000
158	E	217	SER	0	-0.042	-0.003	22.445	0.014	0.014	0.000	0.000	0.000	0.000
159	E	218	GLY	0	0.038	0.014	24.623	-0.009	-0.009	0.000	0.000	0.000	0.000
160	E	219	ASN	0	-0.020	-0.020	22.088	0.006	0.006	0.000	0.000	0.000	0.000
161	E	221	SER	0	-0.007	0.012	21.970	0.002	0.002	0.000	0.000	0.000	0.000
162	E	222	SER	0	-0.072	-0.036	25.013	0.005	0.005	0.000	0.000	0.000	0.000
163	E	223	GLY	0	0.031	0.041	25.667	-0.004	-0.004	0.000	0.000	0.000	0.000
164	E	224	GLY	0	0.032	-0.006	24.755	0.009	0.009	0.000	0.000	0.000	0.000
165	E	225	THR	0	-0.087	-0.024	24.628	-0.007	-0.007	0.000	0.000	0.000	0.000
166	E	226	THR	0	-0.016	-0.006	18.177	0.013	0.013	0.000	0.000	0.000	0.000
167	E	227	PHE	0	0.022	-0.003	21.243	-0.007	-0.007	0.000	0.000	0.000	0.000
168	E	228	PHE	0	-0.007	-0.018	15.617	-0.005	-0.005	0.000	0.000	0.000	0.000
169	E	229	GLN	0	0.068	0.029	17.603	0.040	0.040	0.000	0.000	0.000	0.000
170	E	230	PRO	0	0.026	0.003	17.991	-0.047	-0.047	0.000	0.000	0.000	0.000
171	E	231	VAL	0	-0.011	0.007	13.975	-0.004	-0.004	0.000	0.000	0.000	0.000
172	E	232	THR	0	-0.009	-0.020	17.077	-0.021	-0.021	0.000	0.000	0.000	0.000
173	E	233	GLU	-1	-0.862	-0.927	19.551	-0.231	-0.231	0.000	0.000	0.000	0.000
174	E	234	ALA	0	0.015	0.013	15.847	0.009	0.009	0.000	0.000	0.000	0.000
175	E	235	LEU	0	-0.062	-0.032	13.816	-0.022	-0.022	0.000	0.000	0.000	0.000
176	E	235	VAL	0	0.004	0.000	16.995	0.008	0.008	0.000	0.000	0.000	0.000
177	E	236	ALA	0	-0.023	-0.003	19.420	0.014	0.014	0.000	0.000	0.000	0.000
178	E	237	TYR	0	0.002	-0.011	15.363	0.020	0.020	0.000	0.000	0.000	0.000
179	E	238	GLY	0	0.016	0.030	17.923	-0.008	-0.008	0.000	0.000	0.000	0.000
180	E	239	VAL	0	-0.052	-0.012	13.765	-0.024	-0.024	0.000	0.000	0.000	0.000
181	E	240	SER	0	-0.041	-0.030	14.560	0.052	0.052	0.000	0.000	0.000	0.000
182	E	241	VAL	0	0.026	0.010	11.826	-0.095	-0.095	0.000	0.000	0.000	0.000
183	E	242	TYR	0	-0.059	-0.039	7.166	0.294	0.294	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:16:ILE)