FMO DATABASE

FMODB ID: K9N73

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1751773.22429
FMO2-HF: Nuclear repulsion	1685331.901508
FMO2-HF: Total energy	-66441.322782
FMO2-MP2: Total energy	-66633.052889

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.
-27.429	-14.201	18.631	-12.995	-18.864	-0.052

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 : -0.014 / q_NPA : -0.001

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	0.075	0.026	3.339	-3.351	1.535	0.011	-2.772	-2.125	0.008
4	E	19	GLY	0	-0.016	-0.027	5.927	0.177	0.177	0.000	0.000	0.000	0.000
5	E	29	ASP	-1	-0.822	-0.870	2.433	-2.598	-0.926	2.011	-1.495	-2.187	-0.008
6	E	30	ALA	0	-0.009	-0.014	4.189	-0.401	-0.198	0.001	-0.046	-0.158	0.000
7	E	31	ILE	0	-0.031	0.004	2.883	-1.538	-0.096	0.336	-0.607	-1.171	-0.006
8	E	32	TYR	0	-0.013	-0.015	4.913	-0.287	-0.255	-0.001	-0.003	-0.027	0.000
9	E	33	SER	0	0.111	0.072	8.231	0.081	0.081	0.000	0.000	0.000	0.000
10	E	34	SER	0	-0.006	-0.021	11.251	0.037	0.037	0.000	0.000	0.000	0.000
11	E	39	THR	0	0.019	0.009	14.456	0.006	0.006	0.000	0.000	0.000	0.000
12	E	40	GLY	0	0.020	0.010	13.310	-0.009	-0.009	0.000	0.000	0.000	0.000
13	E	41	ARG	1	0.802	0.891	8.044	-0.136	-0.136	0.000	0.000	0.000	0.000
14	E	42	CYS	0	-0.096	-0.024	8.403	-0.014	-0.014	0.000	0.000	0.000	0.000
15	E	43	SER	0	0.027	0.004	6.320	0.093	0.093	0.000	0.000	0.000	0.000
16	E	44	LEU	0	-0.014	0.019	2.459	-0.982	-0.011	0.830	-0.304	-1.497	-0.001
17	E	45	GLY	0	0.075	0.035	5.807	-0.060	-0.060	0.000	0.000	0.000	0.000
18	E	46	PHE	0	-0.007	-0.029	7.983	-0.161	-0.161	0.000	0.000	0.000	0.000
19	E	47	ASN	0	0.005	0.019	2.855	0.770	1.372	0.044	-0.222	-0.424	0.001
20	E	48	VAL	0	-0.016	-0.018	6.792	0.142	0.142	0.000	0.000	0.000	0.000
21	E	48	ARG	1	0.894	0.947	9.806	0.668	0.668	0.000	0.000	0.000	0.000
22	E	48	SER	0	0.063	0.029	12.419	0.052	0.052	0.000	0.000	0.000	0.000
23	E	48	GLY	0	0.021	0.025	15.935	0.031	0.031	0.000	0.000	0.000	0.000
24	E	48	SER	0	-0.019	-0.027	15.016	-0.060	-0.060	0.000	0.000	0.000	0.000
25	E	49	THR	0	-0.017	0.007	13.295	0.020	0.020	0.000	0.000	0.000	0.000
26	E	50	TYR	0	0.008	-0.002	8.223	-0.038	-0.038	0.000	0.000	0.000	0.000
27	E	51	TYR	0	0.005	-0.013	8.903	0.194	0.194	0.000	0.000	0.000	0.000
28	E	52	PHE	0	0.011	0.012	5.368	-0.256	-0.256	0.000	0.000	0.000	0.000
29	E	53	LEU	0	0.011	0.011	7.450	0.214	0.214	0.000	0.000	0.000	0.000
30	E	54	THR	0	-0.006	-0.023	8.566	-0.088	-0.088	0.000	0.000	0.000	0.000
31	E	55	ALA	0	0.067	0.034	10.627	0.010	0.010	0.000	0.000	0.000	0.000
32	E	56	GLY	0	0.028	0.022	13.656	0.024	0.024	0.000	0.000	0.000	0.000
33	E	57	HIS	0	0.027	-0.005	15.798	0.039	0.039	0.000	0.000	0.000	0.000
34	E	59	THR	0	-0.086	-0.035	11.863	0.023	0.023	0.000	0.000	0.000	0.000
35	E	60	ASP	-1	-0.885	-0.928	13.997	0.000	0.000	0.000	0.000	0.000	0.000
36	E	62	GLY	0	0.033	0.026	17.545	0.018	0.018	0.000	0.000	0.000	0.000
37	E	63	ALA	0	-0.055	-0.012	13.124	0.033	0.033	0.000	0.000	0.000	0.000
38	E	64	THR	0	0.022	0.014	14.880	-0.010	-0.010	0.000	0.000	0.000	0.000
39	E	65	THR	0	-0.007	0.002	11.181	-0.021	-0.021	0.000	0.000	0.000	0.000
40	E	66	TRP	0	0.027	0.015	6.821	0.008	0.008	0.000	0.000	0.000	0.000
41	E	67	TRP	0	-0.012	-0.025	7.077	0.053	0.053	0.000	0.000	0.000	0.000
42	E	68	ALA	0	0.055	0.016	2.810	-0.540	-0.069	0.139	-0.131	-0.480	0.001
43	E	78	ASN	0	0.010	-0.004	4.106	-0.240	-0.130	-0.001	0.006	-0.115	0.000
44	E	79	SER	0	0.056	0.028	7.309	-0.103	-0.103	0.000	0.000	0.000	0.000
45	E	80	ALA	0	-0.004	-0.002	10.728	-0.096	-0.096	0.000	0.000	0.000	0.000
46	E	81	ARG	1	0.843	0.925	10.048	-0.528	-0.528	0.000	0.000	0.000	0.000
47	E	82	THR	0	0.021	0.013	10.225	0.000	0.000	0.000	0.000	0.000	0.000
48	E	83	THR	0	-0.023	0.000	6.013	0.027	0.027	0.000	0.000	0.000	0.000
49	E	84	VAL	0	0.015	0.009	7.065	0.140	0.140	0.000	0.000	0.000	0.000
50	E	85	LEU	0	0.005	0.013	2.611	-0.894	-0.035	1.096	-0.289	-1.666	0.003
51	E	86	GLY	0	0.047	0.000	6.108	-0.244	-0.244	0.000	0.000	0.000	0.000
52	E	87	THR	0	-0.089	-0.035	8.990	0.052	0.052	0.000	0.000	0.000	0.000
53	E	88	THR	0	0.012	-0.023	11.972	-0.064	-0.064	0.000	0.000	0.000	0.000
54	E	89	SER	0	-0.084	-0.049	13.182	0.006	0.006	0.000	0.000	0.000	0.000
55	E	90	GLY	0	0.013	0.006	15.054	-0.001	-0.001	0.000	0.000	0.000	0.000
56	E	91	SER	0	-0.043	-0.032	15.427	-0.011	-0.011	0.000	0.000	0.000	0.000
57	E	93	SER	0	0.023	0.016	17.580	0.013	0.013	0.000	0.000	0.000	0.000
58	E	94	PHE	0	0.005	0.026	19.329	-0.021	-0.021	0.000	0.000	0.000	0.000
59	E	99	PRO	0	0.022	0.027	21.283	0.009	0.009	0.000	0.000	0.000	0.000
60	E	100	ASN	0	-0.020	-0.019	23.668	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	101	ASN	0	-0.037	-0.028	21.590	-0.004	-0.004	0.000	0.000	0.000	0.000
62	E	102	ASP	-1	-0.704	-0.843	17.544	-0.137	-0.137	0.000	0.000	0.000	0.000
63	E	103	TYR	0	-0.041	-0.011	15.553	-0.037	-0.037	0.000	0.000	0.000	0.000
64	E	104	GLY	0	0.058	0.029	14.095	0.047	0.047	0.000	0.000	0.000	0.000
65	E	105	ILE	0	-0.065	-0.016	11.549	-0.079	-0.079	0.000	0.000	0.000	0.000
66	E	106	VAL	0	0.007	0.012	8.032	0.091	0.091	0.000	0.000	0.000	0.000
67	E	107	ARG	1	0.972	0.992	9.392	-0.047	-0.047	0.000	0.000	0.000	0.000
68	E	108	TYR	0	-0.030	-0.040	2.729	-0.704	0.213	0.953	-0.457	-1.413	-0.004
69	E	109	THR	0	-0.067	-0.050	8.281	-0.007	-0.007	0.000	0.000	0.000	0.000
70	E	110	ASN	0	-0.031	0.010	6.358	-0.122	-0.122	0.000	0.000	0.000	0.000
71	E	111	THR	0	0.047	-0.005	7.704	-0.121	-0.121	0.000	0.000	0.000	0.000
72	E	112	THR	0	-0.017	-0.003	9.019	-0.083	-0.083	0.000	0.000	0.000	0.000
73	E	113	ILE	0	-0.040	-0.003	2.541	-1.655	-0.171	0.848	-0.455	-1.877	0.003
74	E	114	PRO	0	0.088	0.043	2.987	-1.692	-0.638	0.080	-0.431	-0.703	0.001
75	E	115	LYS	1	0.822	0.915	1.843	-5.950	-9.772	12.073	-4.608	-3.643	-0.039
76	E	116	ASP	-1	-0.836	-0.894	2.830	-7.281	-4.933	0.212	-1.175	-1.385	-0.011
77	E	117	GLY	0	0.005	0.014	5.122	-0.082	-0.083	-0.001	-0.006	0.007	0.000
78	E	118	THR	0	-0.007	-0.025	6.849	0.200	0.200	0.000	0.000	0.000	0.000
79	E	119	VAL	0	-0.001	-0.002	7.609	-0.419	-0.419	0.000	0.000	0.000	0.000
80	E	120	GLY	0	0.020	0.017	6.835	0.424	0.424	0.000	0.000	0.000	0.000
81	E	121	GLY	0	-0.007	-0.008	7.577	-0.355	-0.355	0.000	0.000	0.000	0.000
82	E	122	GLN	0	-0.104	-0.047	9.889	0.108	0.108	0.000	0.000	0.000	0.000
83	E	123	ASP	-1	-0.839	-0.921	11.084	-1.203	-1.203	0.000	0.000	0.000	0.000
84	E	124	ILE	0	-0.036	-0.012	11.678	0.167	0.167	0.000	0.000	0.000	0.000
85	E	125	THR	0	-0.001	-0.009	13.606	-0.014	-0.014	0.000	0.000	0.000	0.000
86	E	126	SER	0	-0.029	-0.010	16.364	0.062	0.062	0.000	0.000	0.000	0.000
87	E	127	ALA	0	0.024	0.022	16.847	-0.046	-0.046	0.000	0.000	0.000	0.000
88	E	128	ALA	0	-0.018	-0.010	18.363	0.038	0.038	0.000	0.000	0.000	0.000
89	E	129	ASN	0	0.037	0.019	21.048	-0.021	-0.021	0.000	0.000	0.000	0.000
90	E	130	ALA	0	0.039	0.019	22.301	0.002	0.002	0.000	0.000	0.000	0.000
91	E	131	THR	0	0.035	0.008	23.939	0.010	0.010	0.000	0.000	0.000	0.000
92	E	132	VAL	0	0.006	-0.010	26.874	-0.005	-0.005	0.000	0.000	0.000	0.000
93	E	133	GLY	0	0.002	0.003	28.470	0.003	0.003	0.000	0.000	0.000	0.000
94	E	134	MET	0	-0.082	-0.014	23.054	-0.012	-0.012	0.000	0.000	0.000	0.000
95	E	135	ALA	0	0.041	0.023	24.027	0.003	0.003	0.000	0.000	0.000	0.000
96	E	136	VAL	0	-0.026	-0.015	19.225	-0.028	-0.028	0.000	0.000	0.000	0.000
97	E	137	THR	0	0.000	0.000	15.409	0.044	0.044	0.000	0.000	0.000	0.000
98	E	138	ARG	1	0.839	0.933	13.574	0.153	0.153	0.000	0.000	0.000	0.000
99	E	139	ARG	1	0.829	0.900	5.644	0.689	0.689	0.000	0.000	0.000	0.000
100	E	140	GLY	0	-0.028	-0.023	10.007	-0.073	-0.073	0.000	0.000	0.000	0.000
101	E	141	SER	0	-0.009	-0.009	6.963	0.089	0.089	0.000	0.000	0.000	0.000
102	E	142	THR	0	-0.062	-0.038	9.007	0.112	0.112	0.000	0.000	0.000	0.000
103	E	143	THR	0	0.004	-0.022	12.607	0.004	0.004	0.000	0.000	0.000	0.000
104	E	156	GLY	0	0.028	0.035	11.925	0.004	0.004	0.000	0.000	0.000	0.000
105	E	157	THR	0	-0.040	-0.039	12.993	-0.059	-0.059	0.000	0.000	0.000	0.000
106	E	158	HIS	0	0.010	0.011	14.781	0.036	0.036	0.000	0.000	0.000	0.000
107	E	159	SER	0	-0.002	-0.019	17.703	-0.034	-0.034	0.000	0.000	0.000	0.000
108	E	160	GLY	0	0.010	0.007	20.290	0.027	0.027	0.000	0.000	0.000	0.000
109	E	161	SER	0	-0.019	-0.010	23.183	-0.013	-0.013	0.000	0.000	0.000	0.000
110	E	162	VAL	0	-0.007	-0.001	23.027	0.008	0.008	0.000	0.000	0.000	0.000
111	E	163	THR	0	-0.042	-0.037	25.301	0.007	0.007	0.000	0.000	0.000	0.000
112	E	164	ALA	0	-0.008	-0.006	27.383	0.011	0.011	0.000	0.000	0.000	0.000
113	E	165	LEU	0	-0.006	-0.003	25.970	-0.014	-0.014	0.000	0.000	0.000	0.000
114	E	166	ASN	0	-0.010	-0.002	27.270	0.008	0.008	0.000	0.000	0.000	0.000
115	E	167	ALA	0	0.016	0.019	26.919	0.012	0.012	0.000	0.000	0.000	0.000
116	E	168	THR	0	-0.001	0.000	27.371	-0.006	-0.006	0.000	0.000	0.000	0.000
117	E	169	VAL	0	-0.036	-0.014	24.439	0.006	0.006	0.000	0.000	0.000	0.000
118	E	170	ASN	0	0.009	-0.003	26.766	0.001	0.001	0.000	0.000	0.000	0.000
119	E	171	TYR	0	-0.018	-0.025	20.893	0.006	0.006	0.000	0.000	0.000	0.000
120	E	172	GLY	0	0.017	0.015	26.105	0.009	0.009	0.000	0.000	0.000	0.000
121	E	173	GLY	0	0.008	-0.005	27.840	0.000	0.000	0.000	0.000	0.000	0.000
122	E	174	GLY	0	-0.016	-0.004	29.581	0.002	0.002	0.000	0.000	0.000	0.000
123	E	175	ASP	-1	-0.864	-0.927	24.452	-0.045	-0.045	0.000	0.000	0.000	0.000
124	E	176	VAL	0	-0.076	-0.039	26.347	-0.003	-0.003	0.000	0.000	0.000	0.000
125	E	177	VAL	0	-0.003	0.009	22.159	-0.004	-0.004	0.000	0.000	0.000	0.000
126	E	178	TYR	0	0.000	-0.020	25.470	0.007	0.007	0.000	0.000	0.000	0.000
127	E	179	GLY	0	0.053	0.026	25.454	-0.010	-0.010	0.000	0.000	0.000	0.000
128	E	180	MET	0	-0.046	-0.005	20.296	-0.022	-0.022	0.000	0.000	0.000	0.000
129	E	181	ILE	0	-0.032	-0.012	20.428	0.011	0.011	0.000	0.000	0.000	0.000
130	E	182	ARG	1	0.941	0.978	22.857	0.100	0.100	0.000	0.000	0.000	0.000
131	E	183	THR	0	0.005	0.000	21.144	-0.008	-0.008	0.000	0.000	0.000	0.000
132	E	184	ASN	0	-0.009	-0.001	24.185	0.000	0.000	0.000	0.000	0.000	0.000
133	E	190	VAL	0	0.046	0.040	18.457	0.007	0.007	0.000	0.000	0.000	0.000
134	E	191	CYS	0	-0.044	-0.003	19.563	-0.012	-0.012	0.000	0.000	0.000	0.000
135	E	192	ALA	0	0.058	0.012	16.586	-0.029	-0.029	0.000	0.000	0.000	0.000
136	E	192	GLU	-1	-0.816	-0.906	16.282	0.007	0.007	0.000	0.000	0.000	0.000
137	E	192	PRO	0	0.057	0.023	15.240	-0.014	-0.014	0.000	0.000	0.000	0.000
138	E	193	GLY	0	0.037	0.048	11.890	0.030	0.030	0.000	0.000	0.000	0.000
139	E	194	ASP	-1	-0.766	-0.864	10.387	-0.126	-0.126	0.000	0.000	0.000	0.000
140	E	195	SER	0	0.008	-0.010	11.917	-0.067	-0.067	0.000	0.000	0.000	0.000
141	E	196	GLY	0	-0.030	-0.023	10.594	0.005	0.005	0.000	0.000	0.000	0.000
142	E	197	GLY	0	0.007	0.020	9.159	-0.115	-0.115	0.000	0.000	0.000	0.000
143	E	198	PRO	0	-0.034	0.012	8.524	0.090	0.090	0.000	0.000	0.000	0.000
144	E	199	LEU	0	-0.008	0.008	11.439	0.054	0.054	0.000	0.000	0.000	0.000
145	E	200	TYR	0	0.025	-0.019	12.850	-0.043	-0.043	0.000	0.000	0.000	0.000
146	E	201	SER	0	0.005	-0.012	15.928	0.061	0.061	0.000	0.000	0.000	0.000
147	E	202	GLY	0	0.020	0.021	18.604	0.007	0.007	0.000	0.000	0.000	0.000
148	E	207	THR	0	0.027	0.014	16.236	-0.039	-0.039	0.000	0.000	0.000	0.000
149	E	208	ARG	1	0.903	0.952	16.938	0.299	0.299	0.000	0.000	0.000	0.000
150	E	209	ALA	0	0.028	0.005	14.097	0.002	0.002	0.000	0.000	0.000	0.000
151	E	210	ILE	0	-0.023	-0.028	15.750	0.059	0.059	0.000	0.000	0.000	0.000
152	E	211	GLY	0	0.027	-0.003	15.949	0.044	0.044	0.000	0.000	0.000	0.000
153	E	212	LEU	0	-0.046	-0.008	11.643	-0.083	-0.083	0.000	0.000	0.000	0.000
154	E	213	THR	0	-0.048	-0.041	13.304	0.063	0.063	0.000	0.000	0.000	0.000
155	E	214	SER	0	-0.016	-0.016	14.954	0.013	0.013	0.000	0.000	0.000	0.000
156	E	215	GLY	0	0.095	0.038	17.649	0.023	0.023	0.000	0.000	0.000	0.000
157	E	216	GLY	0	0.000	-0.003	19.658	-0.017	-0.017	0.000	0.000	0.000	0.000
158	E	217	SER	0	-0.061	-0.012	22.760	0.015	0.015	0.000	0.000	0.000	0.000
159	E	218	GLY	0	0.035	0.013	24.231	-0.009	-0.009	0.000	0.000	0.000	0.000
160	E	219	ASN	0	-0.015	-0.004	22.122	0.004	0.004	0.000	0.000	0.000	0.000
161	E	221	SER	0	-0.020	0.016	22.214	0.001	0.001	0.000	0.000	0.000	0.000
162	E	222	SER	0	-0.048	-0.040	25.245	0.000	0.000	0.000	0.000	0.000	0.000
163	E	223	GLY	0	0.029	0.035	25.478	-0.004	-0.004	0.000	0.000	0.000	0.000
164	E	224	GLY	0	0.015	-0.016	24.417	0.010	0.010	0.000	0.000	0.000	0.000
165	E	225	THR	0	-0.088	-0.028	24.831	-0.009	-0.009	0.000	0.000	0.000	0.000
166	E	226	THR	0	-0.017	-0.019	18.327	0.014	0.014	0.000	0.000	0.000	0.000
167	E	227	PHE	0	0.009	-0.017	21.263	-0.007	-0.007	0.000	0.000	0.000	0.000
168	E	228	PHE	0	0.004	-0.012	15.629	-0.007	-0.007	0.000	0.000	0.000	0.000
169	E	229	GLN	0	0.047	0.018	17.540	0.039	0.039	0.000	0.000	0.000	0.000
170	E	230	PRO	0	0.022	0.003	17.905	-0.049	-0.049	0.000	0.000	0.000	0.000
171	E	231	VAL	0	0.007	0.003	14.172	0.001	0.001	0.000	0.000	0.000	0.000
172	E	232	THR	0	-0.012	-0.014	17.293	-0.011	-0.011	0.000	0.000	0.000	0.000
173	E	233	GLU	-1	-0.861	-0.926	19.828	-0.208	-0.208	0.000	0.000	0.000	0.000
174	E	234	ALA	0	0.007	0.012	15.911	0.013	0.013	0.000	0.000	0.000	0.000
175	E	235	LEU	0	-0.071	-0.041	14.126	-0.008	-0.008	0.000	0.000	0.000	0.000
176	E	235	VAL	0	0.004	-0.002	17.303	0.010	0.010	0.000	0.000	0.000	0.000
177	E	236	ALA	0	-0.027	0.005	19.631	0.016	0.016	0.000	0.000	0.000	0.000
178	E	237	TYR	0	0.005	-0.015	15.656	0.017	0.017	0.000	0.000	0.000	0.000
179	E	238	GLY	0	0.027	0.037	18.112	-0.001	-0.001	0.000	0.000	0.000	0.000
180	E	239	VAL	0	-0.072	-0.028	13.810	-0.021	-0.021	0.000	0.000	0.000	0.000
181	E	240	SER	0	-0.022	-0.018	14.744	0.039	0.039	0.000	0.000	0.000	0.000
182	E	241	VAL	0	0.013	0.003	12.098	-0.081	-0.081	0.000	0.000	0.000	0.000
183	E	242	TYR	0	-0.038	-0.031	7.097	0.298	0.298	0.000	0.000	0.000	0.000

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