FMO DATABASE

FMODB ID: 7JR8K

Calculation Name: 3CTA-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJA6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2031601.062392
FMO2-HF: Nuclear repulsion	1956065.632489
FMO2-HF: Total energy	-75535.429903
FMO2-MP2: Total energy	-75759.647495

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
1.023	2.878	0.192	-0.899	-1.146	0

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.008

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	6	GLN	0	0.084	0.051	3.885	0.734	1.761	-0.004	-0.548	-0.475	-0.001
4	A	7	TYR	0	-0.029	-0.038	2.842	-0.169	0.244	0.183	-0.193	-0.402	0.001
5	A	8	TYR	0	0.046	0.053	3.444	0.035	0.355	0.013	-0.149	-0.184	0.000
6	A	9	ARG	1	0.918	0.952	4.930	1.459	1.554	0.000	-0.009	-0.085	0.000
7	A	10	ALA	0	0.014	0.013	7.604	0.169	0.169	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.009	0.002	5.664	0.075	0.075	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.969	0.987	8.837	0.527	0.527	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.915	0.967	10.843	0.288	0.288	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.024	-0.017	11.477	0.042	0.042	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.869	0.922	13.108	0.072	0.072	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.909	-0.953	14.758	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.024	-0.021	16.684	0.015	0.015	0.000	0.000	0.000	0.000
15	A	18	ALA	0	-0.094	-0.031	17.718	0.014	0.014	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.910	-0.952	19.421	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.002	0.002	20.329	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.052	-0.012	21.958	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	ASN	0	0.059	0.018	17.700	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.917	0.966	18.007	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.093	0.043	18.136	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.017	-0.011	19.864	0.014	0.014	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.035	0.024	16.257	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.026	0.032	19.718	0.014	0.014	0.000	0.000	0.000	0.000
25	A	28	SER	0	0.056	0.010	17.292	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.016	0.004	17.988	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.989	1.006	20.003	0.032	0.032	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.030	0.012	12.365	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.023	-0.018	15.629	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.913	-0.953	16.863	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	34	MET	0	-0.080	-0.036	16.465	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.049	-0.034	11.068	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.022	0.048	14.366	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.053	-0.020	12.332	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.071	0.029	16.054	0.017	0.017	0.000	0.000	0.000	0.000
36	A	39	GLN	0	0.064	0.002	16.878	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.015	0.003	17.819	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	SER	0	0.024	0.010	13.271	0.034	0.034	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.030	0.028	13.047	0.041	0.041	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.060	-0.043	13.955	0.035	0.035	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.840	0.890	12.083	-0.367	-0.367	0.000	0.000	0.000	0.000
42	A	45	ILE	0	0.047	0.029	8.637	0.069	0.069	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.002	0.002	10.456	0.071	0.071	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.009	-0.007	12.930	0.021	0.021	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.768	-0.837	9.200	0.559	0.559	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.011	-0.007	6.719	0.097	0.097	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.863	-0.915	9.886	0.192	0.192	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.919	0.956	13.414	-0.312	-0.312	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.064	-0.030	9.615	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.044	0.024	10.927	0.054	0.054	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.001	0.023	6.368	0.024	0.024	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.004	-0.008	10.508	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.020	0.012	13.314	0.018	0.018	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.879	0.932	16.853	-0.176	-0.176	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.016	-0.012	18.796	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.031	0.014	22.494	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.003	0.001	25.113	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	LYS	1	1.003	0.974	28.086	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.953	0.989	29.135	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.032	0.027	26.322	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.041	-0.035	19.207	0.015	0.015	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.039	-0.021	20.747	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.004	0.006	14.903	0.019	0.019	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.025	-0.024	17.235	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.001	0.019	11.432	0.033	0.033	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.030	-0.043	13.066	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.752	-0.869	14.094	0.057	0.057	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.958	0.999	9.615	-0.668	-0.668	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.001	-0.009	9.387	0.047	0.047	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.027	-0.028	9.917	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.781	-0.856	11.036	0.079	0.079	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.035	0.004	5.330	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.045	-0.018	8.083	-0.202	-0.202	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.020	-0.003	10.297	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.006	-0.008	8.811	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.944	-0.946	7.012	-1.249	-1.249	0.000	0.000	0.000	0.000
77	A	80	PHE	0	-0.028	-0.016	9.845	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.021	0.020	13.387	0.016	0.016	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.877	-0.945	9.152	-0.401	-0.401	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.029	-0.022	12.347	0.028	0.028	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.046	-0.021	14.559	0.040	0.040	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.886	0.950	12.268	0.263	0.263	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.070	-0.036	13.057	0.019	0.019	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.030	-0.013	17.174	0.011	0.011	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.020	0.008	19.640	0.017	0.017	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.041	-0.026	19.638	0.011	0.011	0.000	0.000	0.000	0.000
87	A	90	LYN	0	0.022	0.000	21.440	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	ASN	0	0.000	-0.006	19.934	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.006	0.002	22.420	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.009	0.005	22.305	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.030	0.024	25.687	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.032	-0.010	25.079	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.011	-0.021	28.354	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.019	0.003	30.332	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.081	-0.031	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.009	0.012	33.860	0.003	0.003	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.039	-0.021	32.402	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.022	-0.030	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	NME	0	0.035	0.044	34.780	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	ACE	0	0.021	-0.001	34.655	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	GLN	0	0.013	-0.018	29.869	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	TYR	0	0.002	-0.012	23.909	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	116	ILE	0	0.013	-0.002	29.483	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	117	ILE	0	0.069	0.044	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	118	GLN	0	0.046	0.025	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	119	PHE	0	-0.015	-0.002	26.824	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	GLN	0	0.031	0.010	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.965	-0.972	31.691	0.005	0.005	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.828	0.911	24.450	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.082	-0.035	27.088	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.010	0.028	30.936	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.052	-0.030	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	126	ILE	0	0.015	-0.004	35.643	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	PRO	0	-0.028	-0.002	33.561	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	TYR	0	0.049	0.036	35.586	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.035	-0.035	37.097	0.002	0.002	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.000	-0.004	35.985	0.003	0.003	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.067	-0.019	32.174	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.043	0.042	32.568	0.002	0.002	0.000	0.000	0.000	0.000
120	A	133	ASN	0	-0.026	-0.028	31.105	0.005	0.005	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.007	-0.006	30.247	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.955	0.994	29.352	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	136	VAL	0	-0.001	0.000	25.855	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	137	ASP	-1	-0.791	-0.867	28.423	0.009	0.009	0.000	0.000	0.000	0.000
125	A	138	GLN	0	0.031	-0.026	26.668	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.001	-0.001	26.151	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	140	SER	0	0.040	0.027	26.496	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	141	LEU	0	-0.018	0.001	22.367	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	PRO	0	-0.028	-0.020	20.532	0.002	0.002	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.847	-0.920	20.371	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.003	0.003	21.057	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	145	ARG	1	0.765	0.845	16.847	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.949	0.981	16.668	0.077	0.077	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.003	0.005	17.227	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.887	0.940	16.144	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	149	GLY	0	0.058	0.057	13.168	0.018	0.018	0.000	0.000	0.000	0.000
137	A	150	PHE	0	-0.005	-0.012	13.400	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	151	ARG	1	0.947	0.956	11.626	0.155	0.155	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.037	0.031	16.565	0.018	0.018	0.000	0.000	0.000	0.000
140	A	153	ILE	0	-0.024	-0.023	20.313	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	154	HIS	0	-0.018	-0.011	18.697	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	ILE	0	-0.042	-0.014	21.316	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	156	GLU	-1	-0.914	-0.960	21.361	0.069	0.069	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.052	0.027	21.779	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	158	PHE	0	-0.019	-0.016	23.028	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.862	0.920	25.421	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	160	THR	0	0.026	0.032	27.292	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	161	GLU	-1	-1.040	-1.017	30.551	0.055	0.055	0.000	0.000	0.000	0.000
149	A	162	ASP	-1	-0.731	-0.865	28.968	0.093	0.093	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.870	0.941	25.598	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	164	THR	0	-0.007	-0.012	21.904	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.044	-0.029	23.717	0.011	0.011	0.000	0.000	0.000	0.000
153	A	166	GLY	0	-0.006	-0.003	20.385	0.002	0.002	0.000	0.000	0.000	0.000
154	A	167	SER	0	0.061	0.041	18.554	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.055	-0.025	19.971	0.012	0.012	0.000	0.000	0.000	0.000
156	A	169	LYS	1	0.825	0.929	14.788	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.031	0.011	20.774	0.003	0.003	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.025	-0.014	18.422	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	172	PRO	0	0.034	0.028	24.434	0.004	0.004	0.000	0.000	0.000	0.000
160	A	173	ALA	0	-0.009	-0.007	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	LYS	1	0.942	0.971	29.542	0.022	0.022	0.000	0.000	0.000	0.000
162	A	175	ILE	0	0.046	0.023	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	GLN	0	-0.002	-0.006	35.097	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	ASN	0	0.013	-0.009	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	ILE	0	-0.010	0.012	37.336	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	179	PRO	0	0.005	-0.006	34.002	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	CYS	0	-0.062	-0.007	32.400	0.003	0.003	0.000	0.000	0.000	0.000
168	A	181	PHE	0	0.058	0.017	27.619	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	182	VAL	0	0.002	0.009	24.143	0.004	0.004	0.000	0.000	0.000	0.000
170	A	183	ILE	0	0.013	0.012	24.627	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	MET	0	0.000	0.004	19.550	0.004	0.004	0.000	0.000	0.000	0.000
172	A	185	PRO	0	0.034	0.019	19.165	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	186	GLU	-1	-0.816	-0.900	14.760	0.175	0.175	0.000	0.000	0.000	0.000
174	A	187	ARG	1	0.824	0.905	14.433	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	188	THR	0	-0.007	0.001	13.536	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.034	0.025	15.905	0.028	0.028	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.136	-0.123	12.624	0.000	0.000	0.000	0.000	0.000	0.000
178	A	191	THR	0	0.021	0.014	19.107	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.905	-0.963	22.686	0.041	0.041	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.001	-0.002	25.127	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.042	-0.016	24.237	0.005	0.005	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.851	-0.929	26.421	0.048	0.048	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.037	-0.020	27.679	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	197	ILE	0	-0.001	-0.001	29.560	0.002	0.002	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.000	-0.031	31.974	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.858	-0.919	34.776	0.006	0.006	0.000	0.000	0.000	0.000
187	A	200	NME	0	-0.014	-0.001	37.502	0.002	0.002	0.000	0.000	0.000	0.000
188	A	211	ACE	0	-0.037	-0.030	40.172	0.000	0.000	0.000	0.000	0.000	0.000
189	A	212	ASP	-1	-0.838	-0.914	39.339	0.006	0.006	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.779	0.865	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	214	VAL	0	0.021	0.010	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.016	-0.013	32.981	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	216	VAL	0	-0.001	-0.006	29.355	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	GLU	-1	-0.888	-0.933	29.482	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.014	-0.031	24.117	0.004	0.004	0.000	0.000	0.000	0.000
196	A	219	TYR	0	-0.068	-0.033	25.707	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	220	THR	0	-0.034	-0.029	20.225	0.005	0.005	0.000	0.000	0.000	0.000
198	A	221	NME	0	-0.019	0.004	21.309	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )