FMO DATABASE

FMODB ID: QYQ7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1751845.168629
FMO2-HF: Nuclear repulsion	1685403.98382
FMO2-HF: Total energy	-66441.184809
FMO2-MP2: Total energy	-66632.933333

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.
-28.267	-14.429	20.24	-14.04	-20.035	-0.064

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 : -0.008 / q_NPA : 0.005

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	0.065	0.029	3.318	-3.511	1.354	0.015	-2.762	-2.118	0.009
4	E	19	GLY	0	-0.026	-0.036	5.888	0.169	0.169	0.000	0.000	0.000	0.000
5	E	29	ASP	-1	-0.840	-0.898	2.483	-4.791	-1.983	3.145	-2.500	-3.453	-0.024
6	E	30	ALA	0	-0.024	-0.025	4.316	-0.199	-0.033	0.000	-0.038	-0.128	0.000
7	E	31	ILE	0	-0.027	0.007	2.947	-1.329	-0.011	0.253	-0.537	-1.034	-0.005
8	E	32	TYR	0	-0.019	-0.017	4.908	-0.298	-0.266	-0.001	-0.003	-0.027	0.000
9	E	33	SER	0	0.114	0.071	8.229	0.101	0.101	0.000	0.000	0.000	0.000
10	E	34	SER	0	-0.029	-0.020	11.194	0.031	0.031	0.000	0.000	0.000	0.000
11	E	39	THR	0	0.039	0.019	14.401	0.004	0.004	0.000	0.000	0.000	0.000
12	E	40	GLY	0	0.026	0.012	13.309	-0.011	-0.011	0.000	0.000	0.000	0.000
13	E	41	ARG	1	0.823	0.902	8.225	-0.049	-0.049	0.000	0.000	0.000	0.000
14	E	42	CYS	0	-0.099	-0.025	8.417	-0.012	-0.012	0.000	0.000	0.000	0.000
15	E	43	SER	0	0.019	-0.006	6.361	0.064	0.064	0.000	0.000	0.000	0.000
16	E	44	LEU	0	-0.004	0.018	2.323	-0.843	-0.041	1.269	-0.357	-1.713	-0.001
17	E	45	GLY	0	0.074	0.036	5.777	-0.099	-0.099	0.000	0.000	0.000	0.000
18	E	46	PHE	0	-0.019	-0.032	7.874	-0.190	-0.190	0.000	0.000	0.000	0.000
19	E	47	ASN	0	0.016	0.024	2.760	0.781	1.386	0.065	-0.214	-0.456	0.001
20	E	48	VAL	0	-0.025	-0.024	6.662	0.127	0.127	0.000	0.000	0.000	0.000
21	E	48	ARG	1	0.925	0.961	9.720	0.664	0.664	0.000	0.000	0.000	0.000
22	E	48	SER	0	0.068	0.039	12.330	0.040	0.040	0.000	0.000	0.000	0.000
23	E	48	GLY	0	0.025	0.020	15.862	0.033	0.033	0.000	0.000	0.000	0.000
24	E	48	SER	0	-0.052	-0.041	14.915	-0.055	-0.055	0.000	0.000	0.000	0.000
25	E	49	THR	0	0.006	0.022	13.177	0.027	0.027	0.000	0.000	0.000	0.000
26	E	50	TYR	0	0.001	-0.005	8.111	-0.061	-0.061	0.000	0.000	0.000	0.000
27	E	51	TYR	0	0.003	-0.015	8.919	0.181	0.181	0.000	0.000	0.000	0.000
28	E	52	PHE	0	0.006	0.010	5.213	-0.235	-0.235	0.000	0.000	0.000	0.000
29	E	53	LEU	0	0.005	0.007	7.426	0.211	0.211	0.000	0.000	0.000	0.000
30	E	54	THR	0	-0.002	-0.017	8.530	-0.104	-0.104	0.000	0.000	0.000	0.000
31	E	55	ALA	0	0.060	0.030	10.569	0.013	0.013	0.000	0.000	0.000	0.000
32	E	56	GLY	0	0.021	0.024	13.627	0.027	0.027	0.000	0.000	0.000	0.000
33	E	57	HIS	0	0.002	0.017	15.776	0.036	0.036	0.000	0.000	0.000	0.000
34	E	59	THR	0	-0.041	-0.039	11.772	0.030	0.030	0.000	0.000	0.000	0.000
35	E	60	ASP	-1	-0.955	-0.956	13.962	0.002	0.002	0.000	0.000	0.000	0.000
36	E	62	GLY	0	0.037	0.029	17.526	0.015	0.015	0.000	0.000	0.000	0.000
37	E	63	ALA	0	-0.045	-0.009	13.128	0.033	0.033	0.000	0.000	0.000	0.000
38	E	64	THR	0	0.006	0.003	14.846	-0.005	-0.005	0.000	0.000	0.000	0.000
39	E	65	THR	0	-0.020	-0.009	11.109	-0.011	-0.011	0.000	0.000	0.000	0.000
40	E	66	TRP	0	0.033	0.014	6.804	0.004	0.004	0.000	0.000	0.000	0.000
41	E	67	TRP	0	-0.009	-0.023	7.041	0.083	0.083	0.000	0.000	0.000	0.000
42	E	68	ALA	0	0.054	0.014	2.808	-0.530	-0.069	0.151	-0.133	-0.479	0.001
43	E	78	ASN	0	0.016	-0.004	4.160	-0.269	-0.158	-0.001	0.002	-0.112	0.000
44	E	79	SER	0	0.052	0.022	7.431	-0.089	-0.089	0.000	0.000	0.000	0.000
45	E	80	ALA	0	-0.008	0.002	10.836	-0.087	-0.087	0.000	0.000	0.000	0.000
46	E	81	ARG	1	0.826	0.902	10.120	-0.515	-0.515	0.000	0.000	0.000	0.000
47	E	82	THR	0	0.018	0.019	10.268	0.004	0.004	0.000	0.000	0.000	0.000
48	E	83	THR	0	-0.009	0.006	5.926	0.019	0.019	0.000	0.000	0.000	0.000
49	E	84	VAL	0	0.009	0.005	7.044	0.145	0.145	0.000	0.000	0.000	0.000
50	E	85	LEU	0	0.005	0.013	2.616	-0.871	-0.044	1.155	-0.291	-1.692	0.003
51	E	86	GLY	0	0.050	0.002	6.234	-0.242	-0.242	0.000	0.000	0.000	0.000
52	E	87	THR	0	-0.027	-0.009	9.048	0.052	0.052	0.000	0.000	0.000	0.000
53	E	88	THR	0	-0.024	-0.024	11.859	-0.059	-0.059	0.000	0.000	0.000	0.000
54	E	89	SER	0	-0.074	-0.043	13.071	0.007	0.007	0.000	0.000	0.000	0.000
55	E	90	GLY	0	0.012	0.005	14.922	-0.003	-0.003	0.000	0.000	0.000	0.000
56	E	91	SER	0	0.006	-0.001	15.315	-0.019	-0.019	0.000	0.000	0.000	0.000
57	E	93	SER	0	-0.026	0.008	17.486	0.010	0.010	0.000	0.000	0.000	0.000
58	E	94	PHE	0	0.063	0.049	19.292	-0.022	-0.022	0.000	0.000	0.000	0.000
59	E	99	PRO	0	0.036	0.030	21.237	0.010	0.010	0.000	0.000	0.000	0.000
60	E	100	ASN	0	-0.029	-0.020	23.625	-0.003	-0.003	0.000	0.000	0.000	0.000
61	E	101	ASN	0	-0.034	-0.025	21.205	-0.011	-0.011	0.000	0.000	0.000	0.000
62	E	102	ASP	-1	-0.713	-0.864	17.475	-0.150	-0.150	0.000	0.000	0.000	0.000
63	E	103	TYR	0	-0.044	-0.013	15.484	-0.041	-0.041	0.000	0.000	0.000	0.000
64	E	104	GLY	0	0.062	0.036	13.997	0.048	0.048	0.000	0.000	0.000	0.000
65	E	105	ILE	0	-0.064	-0.014	11.478	-0.076	-0.076	0.000	0.000	0.000	0.000
66	E	106	VAL	0	0.014	0.012	7.928	0.089	0.089	0.000	0.000	0.000	0.000
67	E	107	ARG	1	0.953	0.986	9.316	-0.099	-0.099	0.000	0.000	0.000	0.000
68	E	108	TYR	0	-0.032	-0.047	2.801	-0.763	0.258	0.834	-0.461	-1.393	-0.004
69	E	109	THR	0	-0.063	-0.046	8.220	-0.021	-0.021	0.000	0.000	0.000	0.000
70	E	110	ASN	0	-0.035	0.004	6.376	-0.127	-0.127	0.000	0.000	0.000	0.000
71	E	111	THR	0	0.042	-0.008	7.806	-0.088	-0.088	0.000	0.000	0.000	0.000
72	E	112	THR	0	-0.017	-0.005	9.091	-0.065	-0.065	0.000	0.000	0.000	0.000
73	E	113	ILE	0	-0.034	0.002	2.594	-1.753	-0.165	0.620	-0.453	-1.754	0.003
74	E	114	PRO	0	0.094	0.051	3.004	-2.079	-0.851	0.102	-0.532	-0.798	0.002
75	E	115	LYS	1	0.833	0.913	1.844	-5.906	-10.033	12.554	-4.645	-3.782	-0.040
76	E	116	ASP	-1	-0.838	-0.894	3.084	-6.005	-3.876	0.080	-1.111	-1.099	-0.009
77	E	117	GLY	0	-0.007	0.012	5.144	-0.131	-0.127	-0.001	-0.005	0.003	0.000
78	E	118	THR	0	-0.001	-0.026	6.883	0.181	0.181	0.000	0.000	0.000	0.000
79	E	119	VAL	0	0.000	-0.002	7.559	-0.447	-0.447	0.000	0.000	0.000	0.000
80	E	120	GLY	0	0.004	0.008	6.841	0.460	0.460	0.000	0.000	0.000	0.000
81	E	121	GLY	0	-0.002	0.000	7.571	-0.326	-0.326	0.000	0.000	0.000	0.000
82	E	122	GLN	0	-0.078	-0.027	9.882	0.115	0.115	0.000	0.000	0.000	0.000
83	E	123	ASP	-1	-0.831	-0.918	11.088	-1.242	-1.242	0.000	0.000	0.000	0.000
84	E	124	ILE	0	-0.039	-0.020	11.376	0.161	0.161	0.000	0.000	0.000	0.000
85	E	125	THR	0	-0.033	-0.023	13.604	-0.004	-0.004	0.000	0.000	0.000	0.000
86	E	126	SER	0	-0.023	-0.009	16.240	0.062	0.062	0.000	0.000	0.000	0.000
87	E	127	ALA	0	0.038	0.029	16.755	-0.051	-0.051	0.000	0.000	0.000	0.000
88	E	128	ALA	0	-0.022	-0.013	18.207	0.040	0.040	0.000	0.000	0.000	0.000
89	E	129	ASN	0	0.034	0.014	20.915	-0.018	-0.018	0.000	0.000	0.000	0.000
90	E	130	ALA	0	0.033	0.014	22.276	0.001	0.001	0.000	0.000	0.000	0.000
91	E	131	THR	0	0.018	0.001	23.887	0.012	0.012	0.000	0.000	0.000	0.000
92	E	132	VAL	0	0.030	-0.003	26.833	-0.007	-0.007	0.000	0.000	0.000	0.000
93	E	133	GLY	0	-0.004	0.001	28.438	0.004	0.004	0.000	0.000	0.000	0.000
94	E	134	MET	0	-0.077	-0.009	22.979	-0.012	-0.012	0.000	0.000	0.000	0.000
95	E	135	ALA	0	0.032	0.018	23.935	0.002	0.002	0.000	0.000	0.000	0.000
96	E	136	VAL	0	-0.033	-0.021	19.166	-0.025	-0.025	0.000	0.000	0.000	0.000
97	E	137	THR	0	0.002	-0.002	15.416	0.032	0.032	0.000	0.000	0.000	0.000
98	E	138	ARG	1	0.848	0.923	13.560	0.233	0.233	0.000	0.000	0.000	0.000
99	E	139	ARG	1	0.845	0.916	6.011	1.017	1.017	0.000	0.000	0.000	0.000
100	E	140	GLY	0	-0.024	-0.023	10.075	-0.074	-0.074	0.000	0.000	0.000	0.000
101	E	141	SER	0	-0.017	-0.001	7.225	0.089	0.089	0.000	0.000	0.000	0.000
102	E	142	THR	0	-0.054	-0.047	9.158	0.110	0.110	0.000	0.000	0.000	0.000
103	E	143	THR	0	0.005	-0.013	12.765	0.004	0.004	0.000	0.000	0.000	0.000
104	E	156	GLY	0	0.023	0.032	12.002	0.011	0.011	0.000	0.000	0.000	0.000
105	E	157	THR	0	-0.041	-0.041	13.070	-0.075	-0.075	0.000	0.000	0.000	0.000
106	E	158	HIS	0	0.010	0.012	14.804	0.048	0.048	0.000	0.000	0.000	0.000
107	E	159	SER	0	0.006	-0.006	17.706	-0.051	-0.051	0.000	0.000	0.000	0.000
108	E	160	GLY	0	0.014	0.012	20.291	0.028	0.028	0.000	0.000	0.000	0.000
109	E	161	SER	0	-0.057	-0.020	23.177	-0.011	-0.011	0.000	0.000	0.000	0.000
110	E	162	VAL	0	0.018	0.011	23.057	0.007	0.007	0.000	0.000	0.000	0.000
111	E	163	THR	0	-0.029	-0.033	25.273	0.009	0.009	0.000	0.000	0.000	0.000
112	E	164	ALA	0	-0.014	-0.011	27.353	0.013	0.013	0.000	0.000	0.000	0.000
113	E	165	LEU	0	-0.004	-0.001	25.985	-0.015	-0.015	0.000	0.000	0.000	0.000
114	E	166	ASN	0	0.008	0.010	27.222	0.007	0.007	0.000	0.000	0.000	0.000
115	E	167	ALA	0	0.007	0.012	26.911	0.012	0.012	0.000	0.000	0.000	0.000
116	E	168	THR	0	0.003	0.003	27.334	-0.005	-0.005	0.000	0.000	0.000	0.000
117	E	169	VAL	0	-0.037	-0.014	24.367	0.005	0.005	0.000	0.000	0.000	0.000
118	E	170	ASN	0	0.009	-0.002	26.712	0.002	0.002	0.000	0.000	0.000	0.000
119	E	171	TYR	0	-0.020	-0.026	20.863	0.004	0.004	0.000	0.000	0.000	0.000
120	E	172	GLY	0	0.011	0.010	26.074	0.008	0.008	0.000	0.000	0.000	0.000
121	E	173	GLY	0	0.010	-0.004	27.792	0.000	0.000	0.000	0.000	0.000	0.000
122	E	174	GLY	0	-0.020	-0.006	29.513	0.002	0.002	0.000	0.000	0.000	0.000
123	E	175	ASP	-1	-0.886	-0.931	24.501	-0.049	-0.049	0.000	0.000	0.000	0.000
124	E	176	VAL	0	-0.066	-0.036	26.287	-0.005	-0.005	0.000	0.000	0.000	0.000
125	E	177	VAL	0	0.005	0.011	22.086	-0.003	-0.003	0.000	0.000	0.000	0.000
126	E	178	TYR	0	-0.005	-0.022	25.385	0.006	0.006	0.000	0.000	0.000	0.000
127	E	179	GLY	0	0.060	0.026	25.407	-0.010	-0.010	0.000	0.000	0.000	0.000
128	E	180	MET	0	-0.054	-0.007	20.187	-0.022	-0.022	0.000	0.000	0.000	0.000
129	E	181	ILE	0	-0.029	-0.007	20.345	0.012	0.012	0.000	0.000	0.000	0.000
130	E	182	ARG	1	0.974	0.987	22.827	0.114	0.114	0.000	0.000	0.000	0.000
131	E	183	THR	0	0.004	0.005	21.185	-0.008	-0.008	0.000	0.000	0.000	0.000
132	E	184	ASN	0	-0.006	0.001	24.168	-0.002	-0.002	0.000	0.000	0.000	0.000
133	E	190	VAL	0	0.048	0.037	18.481	0.007	0.007	0.000	0.000	0.000	0.000
134	E	191	CYS	0	-0.055	-0.005	19.693	-0.011	-0.011	0.000	0.000	0.000	0.000
135	E	192	ALA	0	0.052	0.005	16.600	-0.035	-0.035	0.000	0.000	0.000	0.000
136	E	192	GLU	-1	-0.810	-0.908	16.378	-0.035	-0.035	0.000	0.000	0.000	0.000
137	E	192	PRO	0	0.050	0.019	15.330	-0.020	-0.020	0.000	0.000	0.000	0.000
138	E	193	GLY	0	0.040	0.056	11.971	0.026	0.026	0.000	0.000	0.000	0.000
139	E	194	ASP	-1	-0.769	-0.869	10.463	-0.230	-0.230	0.000	0.000	0.000	0.000
140	E	195	SER	0	0.006	-0.041	11.946	-0.075	-0.075	0.000	0.000	0.000	0.000
141	E	196	GLY	0	-0.034	-0.021	10.583	-0.002	-0.002	0.000	0.000	0.000	0.000
142	E	197	GLY	0	0.003	0.018	9.141	-0.120	-0.120	0.000	0.000	0.000	0.000
143	E	198	PRO	0	-0.038	0.009	8.462	0.110	0.110	0.000	0.000	0.000	0.000
144	E	199	LEU	0	0.010	0.008	11.403	0.048	0.048	0.000	0.000	0.000	0.000
145	E	200	TYR	0	0.001	-0.028	12.930	-0.034	-0.034	0.000	0.000	0.000	0.000
146	E	201	SER	0	0.016	0.003	15.888	0.061	0.061	0.000	0.000	0.000	0.000
147	E	202	GLY	0	0.022	0.021	18.560	0.012	0.012	0.000	0.000	0.000	0.000
148	E	207	THR	0	0.025	0.011	16.242	-0.044	-0.044	0.000	0.000	0.000	0.000
149	E	208	ARG	1	0.900	0.951	16.754	0.318	0.318	0.000	0.000	0.000	0.000
150	E	209	ALA	0	0.032	0.012	13.899	-0.004	-0.004	0.000	0.000	0.000	0.000
151	E	210	ILE	0	-0.013	-0.023	15.661	0.063	0.063	0.000	0.000	0.000	0.000
152	E	211	GLY	0	0.020	-0.008	15.895	0.048	0.048	0.000	0.000	0.000	0.000
153	E	212	LEU	0	-0.035	-0.004	11.730	-0.091	-0.091	0.000	0.000	0.000	0.000
154	E	213	THR	0	-0.050	-0.035	13.364	0.068	0.068	0.000	0.000	0.000	0.000
155	E	214	SER	0	-0.022	-0.014	14.915	0.013	0.013	0.000	0.000	0.000	0.000
156	E	215	GLY	0	0.110	0.045	17.614	0.022	0.022	0.000	0.000	0.000	0.000
157	E	216	GLY	0	-0.003	-0.004	19.660	-0.017	-0.017	0.000	0.000	0.000	0.000
158	E	217	SER	0	-0.060	-0.011	22.784	0.016	0.016	0.000	0.000	0.000	0.000
159	E	218	GLY	0	0.034	0.012	24.296	-0.010	-0.010	0.000	0.000	0.000	0.000
160	E	219	ASN	0	-0.014	-0.008	22.232	0.001	0.001	0.000	0.000	0.000	0.000
161	E	221	SER	0	-0.048	0.006	22.342	-0.003	-0.003	0.000	0.000	0.000	0.000
162	E	222	SER	0	-0.012	-0.025	25.389	0.001	0.001	0.000	0.000	0.000	0.000
163	E	223	GLY	0	0.024	0.035	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
164	E	224	GLY	0	0.010	-0.019	24.495	0.011	0.011	0.000	0.000	0.000	0.000
165	E	225	THR	0	-0.100	-0.031	24.874	-0.007	-0.007	0.000	0.000	0.000	0.000
166	E	226	THR	0	-0.022	-0.023	18.331	0.013	0.013	0.000	0.000	0.000	0.000
167	E	227	PHE	0	0.000	-0.020	21.254	-0.005	-0.005	0.000	0.000	0.000	0.000
168	E	228	PHE	0	-0.007	-0.014	15.752	-0.010	-0.010	0.000	0.000	0.000	0.000
169	E	229	GLN	0	0.064	0.029	17.498	0.043	0.043	0.000	0.000	0.000	0.000
170	E	230	PRO	0	0.015	0.002	17.853	-0.052	-0.052	0.000	0.000	0.000	0.000
171	E	231	VAL	0	0.022	0.007	14.034	0.005	0.005	0.000	0.000	0.000	0.000
172	E	232	THR	0	-0.018	-0.010	17.195	-0.007	-0.007	0.000	0.000	0.000	0.000
173	E	233	GLU	-1	-0.871	-0.943	19.719	-0.208	-0.208	0.000	0.000	0.000	0.000
174	E	234	ALA	0	0.011	0.016	15.865	0.014	0.014	0.000	0.000	0.000	0.000
175	E	235	LEU	0	-0.079	-0.045	14.001	-0.004	-0.004	0.000	0.000	0.000	0.000
176	E	235	VAL	0	0.010	0.003	17.214	0.013	0.013	0.000	0.000	0.000	0.000
177	E	236	ALA	0	-0.030	0.001	19.614	0.017	0.017	0.000	0.000	0.000	0.000
178	E	237	TYR	0	-0.008	-0.021	15.330	0.019	0.019	0.000	0.000	0.000	0.000
179	E	238	GLY	0	0.023	0.034	18.066	0.003	0.003	0.000	0.000	0.000	0.000
180	E	239	VAL	0	-0.075	-0.028	13.711	-0.017	-0.017	0.000	0.000	0.000	0.000
181	E	240	SER	0	-0.028	-0.023	14.658	0.033	0.033	0.000	0.000	0.000	0.000
182	E	241	VAL	0	0.019	0.009	11.946	-0.073	-0.073	0.000	0.000	0.000	0.000
183	E	242	TYR	0	-0.041	-0.035	6.898	0.282	0.282	0.000	0.000	0.000	0.000

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