FMO DATABASE

FMODB ID: G5GG1

Calculation Name: 4BJI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BJI

Chain ID: A

ChEMBL ID:

UniProt ID: O14229

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2395174.924117
FMO2-HF: Nuclear repulsion	2313480.493235
FMO2-HF: Total energy	-81694.430882
FMO2-MP2: Total energy	-81933.858344

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:190:ARG)

Summations of interaction energy for fragment #1(A:190:ARG)

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.
120.476	127.978	4.775	-4.258	-8.017	-0.02

Interaction energy analysis for fragmet #1(A:190:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.975 / q_NPA : 0.990

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	192	TRP	0	0.002	-0.009	2.679	-10.826	-3.595	4.776	-4.207	-7.799	-0.020
4	A	193	ILE	0	0.038	0.032	4.264	3.182	3.339	0.000	-0.034	-0.122	0.000
5	A	194	ILE	0	0.013	0.012	7.276	-2.058	-2.058	0.000	0.000	0.000	0.000
6	A	195	THR	0	-0.024	-0.015	9.825	1.157	1.157	0.000	0.000	0.000	0.000
7	A	196	THR	0	0.047	0.025	12.052	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	197	ASN	0	0.018	0.004	15.781	0.645	0.645	0.000	0.000	0.000	0.000
9	A	198	MET	0	0.035	0.006	18.925	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	199	GLY	0	0.000	0.017	21.757	0.508	0.508	0.000	0.000	0.000	0.000
11	A	200	VAL	0	-0.062	-0.012	17.829	0.037	0.037	0.000	0.000	0.000	0.000
12	A	201	GLU	-1	-0.871	-0.926	20.657	-11.782	-11.782	0.000	0.000	0.000	0.000
13	A	202	SER	0	0.005	-0.005	21.220	0.683	0.683	0.000	0.000	0.000	0.000
14	A	203	VAL	0	-0.074	-0.026	18.843	-0.724	-0.724	0.000	0.000	0.000	0.000
15	A	204	PRO	0	0.023	0.003	14.413	0.146	0.146	0.000	0.000	0.000	0.000
16	A	205	THR	0	0.038	0.011	16.702	0.161	0.161	0.000	0.000	0.000	0.000
17	A	206	CYS	0	0.003	0.003	14.686	0.609	0.609	0.000	0.000	0.000	0.000
18	A	207	ARG	1	0.779	0.873	11.209	19.351	19.351	0.000	0.000	0.000	0.000
19	A	208	HIS	0	0.041	0.009	6.697	0.684	0.684	0.000	0.000	0.000	0.000
20	A	209	SER	0	0.048	0.022	9.665	-0.813	-0.813	0.000	0.000	0.000	0.000
21	A	210	LYS	1	0.931	0.958	5.658	39.436	39.436	0.000	0.000	0.000	0.000
22	A	211	LEU	0	-0.063	-0.005	6.667	-1.885	-1.885	0.000	0.000	0.000	0.000
23	A	212	GLY	0	0.077	0.051	8.647	1.930	1.930	0.000	0.000	0.000	0.000
24	A	213	GLU	-1	-0.794	-0.870	11.116	-18.407	-18.407	0.000	0.000	0.000	0.000
25	A	214	PRO	0	-0.018	0.015	11.520	-1.026	-1.026	0.000	0.000	0.000	0.000
26	A	215	SER	0	0.054	0.016	12.105	1.226	1.226	0.000	0.000	0.000	0.000
27	A	216	LYS	1	1.043	0.999	14.039	12.566	12.566	0.000	0.000	0.000	0.000
28	A	217	THR	0	0.010	0.017	14.354	0.158	0.158	0.000	0.000	0.000	0.000
29	A	218	ILE	0	-0.016	-0.013	10.463	0.087	0.087	0.000	0.000	0.000	0.000
30	A	219	GLN	0	-0.029	-0.024	13.907	-0.288	-0.288	0.000	0.000	0.000	0.000
31	A	220	GLU	-1	-0.852	-0.896	16.710	-12.336	-12.336	0.000	0.000	0.000	0.000
32	A	221	VAL	0	0.000	-0.002	14.767	0.251	0.251	0.000	0.000	0.000	0.000
33	A	222	ILE	0	-0.024	-0.015	13.357	0.268	0.268	0.000	0.000	0.000	0.000
34	A	223	GLU	-1	-0.789	-0.875	17.116	-12.848	-12.848	0.000	0.000	0.000	0.000
35	A	224	ALA	0	0.012	0.016	20.026	0.541	0.541	0.000	0.000	0.000	0.000
36	A	225	LEU	0	-0.038	-0.030	15.371	0.243	0.243	0.000	0.000	0.000	0.000
37	A	226	LYS	1	0.852	0.913	19.686	13.493	13.493	0.000	0.000	0.000	0.000
38	A	227	PRO	0	0.044	0.024	21.706	0.277	0.277	0.000	0.000	0.000	0.000
39	A	228	LEU	0	-0.034	-0.016	21.298	0.387	0.387	0.000	0.000	0.000	0.000
40	A	229	PHE	0	-0.002	-0.008	16.656	0.035	0.035	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.873	-0.921	22.533	-10.948	-10.948	0.000	0.000	0.000	0.000
42	A	231	LYS	1	0.888	0.959	25.878	10.313	10.313	0.000	0.000	0.000	0.000
43	A	232	ARG	1	0.759	0.839	23.790	11.435	11.435	0.000	0.000	0.000	0.000
44	A	233	PRO	0	0.025	0.028	22.973	-0.487	-0.487	0.000	0.000	0.000	0.000
45	A	234	VAL	0	0.023	0.006	20.752	-0.633	-0.633	0.000	0.000	0.000	0.000
46	A	235	TRP	0	0.020	0.011	19.102	0.568	0.568	0.000	0.000	0.000	0.000
47	A	236	THR	0	0.054	0.035	18.145	-0.838	-0.838	0.000	0.000	0.000	0.000
48	A	237	ARG	1	0.920	0.955	12.907	17.654	17.654	0.000	0.000	0.000	0.000
49	A	238	ARG	1	0.873	0.949	16.557	13.213	13.213	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.087	0.036	19.624	0.321	0.321	0.000	0.000	0.000	0.000
51	A	240	LEU	0	0.042	0.032	17.250	0.236	0.236	0.000	0.000	0.000	0.000
52	A	241	LEU	0	-0.069	-0.025	15.998	0.137	0.137	0.000	0.000	0.000	0.000
53	A	242	ASN	0	-0.081	-0.063	19.763	0.022	0.022	0.000	0.000	0.000	0.000
54	A	243	HIS	0	-0.071	-0.039	22.625	0.797	0.797	0.000	0.000	0.000	0.000
55	A	244	LEU	0	-0.041	-0.016	18.094	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	245	ASP	-1	-0.746	-0.829	21.355	-11.466	-11.466	0.000	0.000	0.000	0.000
57	A	246	PRO	0	0.042	0.013	20.202	-0.634	-0.634	0.000	0.000	0.000	0.000
58	A	247	SER	0	-0.067	-0.046	19.246	-0.702	-0.702	0.000	0.000	0.000	0.000
59	A	248	TYR	0	-0.028	-0.059	16.200	-0.896	-0.896	0.000	0.000	0.000	0.000
60	A	249	THR	0	-0.051	-0.037	14.846	-0.974	-0.974	0.000	0.000	0.000	0.000
61	A	250	HIS	0	-0.025	-0.038	11.198	-1.250	-1.250	0.000	0.000	0.000	0.000
62	A	251	TYR	0	0.067	0.030	10.317	-1.858	-1.858	0.000	0.000	0.000	0.000
63	A	252	LEU	0	0.031	0.029	11.091	-1.207	-1.207	0.000	0.000	0.000	0.000
64	A	253	LYS	1	0.905	0.951	6.097	26.682	26.682	0.000	0.000	0.000	0.000
65	A	254	PHE	0	-0.003	-0.018	4.175	-2.113	-1.999	-0.001	-0.017	-0.096	0.000
66	A	255	ALA	0	0.050	0.039	8.360	-0.449	-0.449	0.000	0.000	0.000	0.000
67	A	256	LEU	0	0.006	0.005	11.170	0.313	0.313	0.000	0.000	0.000	0.000
68	A	257	PRO	0	-0.011	-0.003	7.410	0.975	0.975	0.000	0.000	0.000	0.000
69	A	258	TYR	0	-0.046	-0.046	9.619	-0.451	-0.451	0.000	0.000	0.000	0.000
70	A	259	LEU	0	-0.068	-0.022	12.565	1.004	1.004	0.000	0.000	0.000	0.000
71	A	260	SER	0	-0.029	-0.016	13.575	0.932	0.932	0.000	0.000	0.000	0.000
72	A	261	TYR	0	-0.010	-0.014	12.438	-1.624	-1.624	0.000	0.000	0.000	0.000
73	A	262	LEU	0	-0.040	-0.021	10.554	0.761	0.761	0.000	0.000	0.000	0.000
74	A	263	TRP	0	0.004	0.015	13.808	-0.749	-0.749	0.000	0.000	0.000	0.000
75	A	264	THR	0	-0.008	-0.023	12.984	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	265	SER	0	-0.045	-0.035	15.894	0.416	0.416	0.000	0.000	0.000	0.000
77	A	266	GLY	0	0.044	0.032	19.648	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	267	PRO	0	0.006	0.003	22.803	-0.252	-0.252	0.000	0.000	0.000	0.000
79	A	268	PHE	0	0.058	0.024	21.269	0.242	0.242	0.000	0.000	0.000	0.000
80	A	269	ARG	1	0.780	0.916	18.080	13.726	13.726	0.000	0.000	0.000	0.000
81	A	270	ASP	-1	-0.829	-0.912	15.900	-15.306	-15.306	0.000	0.000	0.000	0.000
82	A	271	THR	0	-0.086	-0.061	16.976	0.243	0.243	0.000	0.000	0.000	0.000
83	A	272	TYR	0	-0.004	-0.019	10.495	-0.523	-0.523	0.000	0.000	0.000	0.000
84	A	273	THR	0	0.005	0.005	16.199	1.127	1.127	0.000	0.000	0.000	0.000
85	A	274	ARG	1	0.870	0.932	17.124	10.697	10.697	0.000	0.000	0.000	0.000
86	A	275	PHE	0	-0.012	-0.024	12.252	0.247	0.247	0.000	0.000	0.000	0.000
87	A	276	GLY	0	0.015	0.007	18.263	0.551	0.551	0.000	0.000	0.000	0.000
88	A	277	TYR	0	-0.057	-0.035	21.123	0.408	0.408	0.000	0.000	0.000	0.000
89	A	278	ASP	-1	-0.715	-0.845	21.654	-12.639	-12.639	0.000	0.000	0.000	0.000
90	A	279	PRO	0	0.019	0.021	22.486	0.490	0.490	0.000	0.000	0.000	0.000
91	A	280	ARG	1	0.766	0.830	23.227	12.824	12.824	0.000	0.000	0.000	0.000
92	A	281	LYS	1	0.859	0.916	25.848	11.509	11.509	0.000	0.000	0.000	0.000
93	A	282	ASP	-1	-0.752	-0.832	28.575	-9.307	-9.307	0.000	0.000	0.000	0.000
94	A	283	SER	0	0.057	0.024	29.918	-0.147	-0.147	0.000	0.000	0.000	0.000
95	A	284	ASN	0	-0.041	-0.030	31.436	0.234	0.234	0.000	0.000	0.000	0.000
96	A	285	ALA	0	-0.025	-0.012	26.666	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	286	ALA	0	0.026	0.012	27.987	-0.295	-0.295	0.000	0.000	0.000	0.000
98	A	287	ALA	0	0.001	0.019	29.957	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	288	TYR	0	0.015	-0.005	24.731	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	289	GLN	0	0.010	0.019	24.578	-0.319	-0.319	0.000	0.000	0.000	0.000
101	A	290	ALA	0	-0.014	-0.009	22.403	0.194	0.194	0.000	0.000	0.000	0.000
102	A	291	LEU	0	0.000	0.013	24.291	0.018	0.018	0.000	0.000	0.000	0.000
103	A	292	PHE	0	0.024	0.000	21.215	-0.202	-0.202	0.000	0.000	0.000	0.000
104	A	293	PHE	0	-0.013	-0.011	24.149	0.309	0.309	0.000	0.000	0.000	0.000
105	A	294	LYS	1	0.950	0.976	24.348	11.295	11.295	0.000	0.000	0.000	0.000
106	A	295	LEU	0	0.036	0.016	25.836	0.294	0.294	0.000	0.000	0.000	0.000
107	A	296	LYS	1	0.908	0.956	26.037	8.805	8.805	0.000	0.000	0.000	0.000
108	A	297	LEU	0	0.004	0.015	22.088	0.278	0.278	0.000	0.000	0.000	0.000
109	A	298	ASN	0	-0.005	-0.009	25.760	-0.344	-0.344	0.000	0.000	0.000	0.000
110	A	299	GLY	0	0.047	0.022	26.639	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	300	LYS	1	0.945	0.960	27.436	9.200	9.200	0.000	0.000	0.000	0.000
112	A	301	HIS	0	0.026	0.031	29.450	0.322	0.322	0.000	0.000	0.000	0.000
113	A	302	LYS	1	0.920	0.950	28.294	8.975	8.975	0.000	0.000	0.000	0.000
114	A	303	GLY	0	0.084	0.054	28.104	0.281	0.281	0.000	0.000	0.000	0.000
115	A	304	THR	0	0.012	0.029	27.874	-0.367	-0.367	0.000	0.000	0.000	0.000
116	A	305	LYS	1	0.958	0.974	22.355	11.284	11.284	0.000	0.000	0.000	0.000
117	A	306	THR	0	0.038	0.019	24.387	-0.464	-0.464	0.000	0.000	0.000	0.000
118	A	307	HIS	0	0.038	0.023	23.764	-0.424	-0.424	0.000	0.000	0.000	0.000
119	A	308	VAL	0	-0.019	0.005	25.517	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	309	PHE	0	-0.019	-0.005	29.236	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	310	ASP	-1	-0.754	-0.879	31.221	-8.168	-8.168	0.000	0.000	0.000	0.000
122	A	311	GLY	0	0.001	0.007	34.238	0.227	0.227	0.000	0.000	0.000	0.000
123	A	312	LYS	1	0.914	0.947	35.820	7.620	7.620	0.000	0.000	0.000	0.000
124	A	313	THR	0	-0.055	-0.053	32.752	0.092	0.092	0.000	0.000	0.000	0.000
125	A	314	LEU	0	0.015	0.012	33.634	-0.204	-0.204	0.000	0.000	0.000	0.000
126	A	315	PHE	0	-0.027	-0.005	31.141	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	316	PRO	0	0.032	0.029	28.280	-0.313	-0.313	0.000	0.000	0.000	0.000
128	A	317	THR	0	-0.034	-0.036	23.873	-0.267	-0.267	0.000	0.000	0.000	0.000
129	A	318	ASN	0	-0.037	-0.025	22.398	-0.935	-0.935	0.000	0.000	0.000	0.000
130	A	319	ARG	1	0.839	0.902	22.194	11.151	11.151	0.000	0.000	0.000	0.000
131	A	320	VAL	0	0.005	0.007	19.633	0.062	0.062	0.000	0.000	0.000	0.000
132	A	321	TYR	0	0.002	0.018	22.802	-0.132	-0.132	0.000	0.000	0.000	0.000
133	A	322	GLN	0	0.016	-0.010	22.609	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	323	VAL	0	0.022	0.007	25.933	0.256	0.256	0.000	0.000	0.000	0.000
135	A	324	CYS	0	-0.029	-0.010	27.704	0.154	0.154	0.000	0.000	0.000	0.000
136	A	325	ASP	-1	-0.814	-0.856	25.848	-10.515	-10.515	0.000	0.000	0.000	0.000
137	A	326	ILE	0	-0.034	-0.022	29.469	0.057	0.057	0.000	0.000	0.000	0.000
138	A	327	VAL	0	0.027	0.005	32.115	0.170	0.170	0.000	0.000	0.000	0.000
139	A	328	ASP	-1	-0.753	-0.834	35.061	-7.500	-7.500	0.000	0.000	0.000	0.000
140	A	329	PRO	0	0.037	0.013	37.105	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	330	THR	0	-0.052	-0.042	39.885	0.116	0.116	0.000	0.000	0.000	0.000
142	A	331	ILE	0	-0.016	-0.019	34.873	0.001	0.001	0.000	0.000	0.000	0.000
143	A	332	ALA	0	0.013	0.010	36.164	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	333	PRO	0	0.040	0.013	37.152	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	334	LEU	0	-0.023	0.002	38.103	0.033	0.033	0.000	0.000	0.000	0.000
146	A	335	LEU	0	0.011	-0.004	32.573	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	336	LYS	1	0.863	0.933	36.624	7.071	7.071	0.000	0.000	0.000	0.000
148	A	337	ASP	-1	-0.843	-0.917	38.287	-7.003	-7.003	0.000	0.000	0.000	0.000
149	A	338	THR	0	-0.087	-0.024	37.318	0.155	0.155	0.000	0.000	0.000	0.000
150	A	339	GLN	0	-0.005	0.001	39.289	0.007	0.007	0.000	0.000	0.000	0.000
151	A	340	LEU	0	-0.033	-0.012	34.396	-0.095	-0.095	0.000	0.000	0.000	0.000
152	A	341	ARG	1	0.765	0.855	33.611	9.014	9.014	0.000	0.000	0.000	0.000
153	A	342	SER	0	0.035	0.010	36.236	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	343	GLU	-1	-0.834	-0.900	32.106	-9.141	-9.141	0.000	0.000	0.000	0.000
155	A	344	CYS	0	-0.071	0.012	28.306	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	345	HIS	0	0.069	0.039	29.575	-0.368	-0.368	0.000	0.000	0.000	0.000
157	A	346	ARG	1	0.949	0.962	26.303	10.761	10.761	0.000	0.000	0.000	0.000
158	A	347	ASP	-1	-0.882	-0.949	26.167	-11.119	-11.119	0.000	0.000	0.000	0.000
159	A	348	THR	0	-0.026	-0.045	27.849	-0.164	-0.164	0.000	0.000	0.000	0.000
160	A	349	GLY	0	0.023	0.014	28.942	0.128	0.128	0.000	0.000	0.000	0.000
161	A	350	TRP	0	0.013	-0.005	28.887	0.329	0.329	0.000	0.000	0.000	0.000
162	A	351	TYR	0	-0.009	0.000	30.605	0.450	0.450	0.000	0.000	0.000	0.000
163	A	352	ARG	1	0.909	0.944	34.357	7.266	7.266	0.000	0.000	0.000	0.000
164	A	353	SER	0	0.038	0.011	35.265	0.025	0.025	0.000	0.000	0.000	0.000
165	A	354	GLY	0	0.064	0.028	36.322	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	355	ARG	1	0.813	0.899	37.208	7.419	7.419	0.000	0.000	0.000	0.000
167	A	356	TYR	0	-0.013	-0.015	27.693	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	357	TYR	0	0.008	-0.018	31.009	-0.259	-0.259	0.000	0.000	0.000	0.000
169	A	358	LYS	1	0.896	0.959	35.148	7.004	7.004	0.000	0.000	0.000	0.000
170	A	359	VAL	0	0.030	0.010	33.071	0.009	0.009	0.000	0.000	0.000	0.000
171	A	360	ARG	1	0.850	0.911	30.442	9.046	9.046	0.000	0.000	0.000	0.000
172	A	361	ASP	-1	-0.782	-0.878	32.903	-8.547	-8.547	0.000	0.000	0.000	0.000
173	A	362	LEU	0	0.019	0.018	35.657	0.037	0.037	0.000	0.000	0.000	0.000
174	A	363	MET	0	-0.025	-0.007	29.538	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	364	ARG	1	0.769	0.871	31.682	8.336	8.336	0.000	0.000	0.000	0.000
176	A	365	GLU	-1	-0.825	-0.911	32.953	-7.954	-7.954	0.000	0.000	0.000	0.000
177	A	366	LYS	1	0.839	0.899	35.325	7.677	7.677	0.000	0.000	0.000	0.000
178	A	367	LEU	0	-0.026	-0.019	28.938	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	368	PHE	0	-0.035	-0.020	32.879	-0.199	-0.199	0.000	0.000	0.000	0.000
180	A	369	ALA	0	0.046	0.037	34.511	0.005	0.005	0.000	0.000	0.000	0.000
181	A	370	LEU	0	0.022	0.024	33.485	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	371	ILE	0	-0.135	-0.071	29.686	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	372	GLU	-1	-0.888	-0.955	32.534	-8.830	-8.830	0.000	0.000	0.000	0.000
184	A	373	GLY	0	-0.047	-0.019	35.560	0.150	0.150	0.000	0.000	0.000	0.000
185	A	374	GLU	-1	-0.946	-0.965	37.188	-7.033	-7.033	0.000	0.000	0.000	0.000
186	A	375	MET	0	-0.016	-0.021	38.570	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	376	PRO	0	-0.019	-0.014	37.918	0.092	0.092	0.000	0.000	0.000	0.000
188	A	377	SER	0	0.037	0.029	40.708	0.154	0.154	0.000	0.000	0.000	0.000
189	A	378	GLU	-1	-0.860	-0.929	43.984	-6.382	-6.382	0.000	0.000	0.000	0.000
190	A	379	VAL	0	0.045	0.022	45.518	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	380	ALA	0	0.006	-0.006	44.048	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	381	VAL	0	-0.001	-0.010	40.393	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	382	ASN	0	-0.021	-0.027	42.919	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	383	MET	0	-0.025	0.003	45.453	0.032	0.032	0.000	0.000	0.000	0.000
195	A	384	ILE	0	-0.002	0.002	39.290	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	385	LEU	0	-0.040	-0.016	41.823	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	386	ASN	0	-0.035	-0.039	43.312	0.028	0.028	0.000	0.000	0.000	0.000
198	A	387	ALA	0	0.000	0.040	43.778	0.108	0.108	0.000	0.000	0.000	0.000
199	A	388	GLU	-1	-0.889	-0.938	45.128	-6.291	-6.291	0.000	0.000	0.000	0.000
200	A	389	GLU	-1	-0.839	-0.888	41.691	-7.492	-7.492	0.000	0.000	0.000	0.000
201	A	390	VAL	0	0.010	0.002	40.683	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:190:ARG)