FMO DATABASE

FMODB ID: 1NKKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2394430.153986
FMO2-HF: Nuclear repulsion	2312736.331508
FMO2-HF: Total energy	-81693.822478
FMO2-MP2: Total energy	-81933.142476

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.
123.093	127.247	8.377	-3.68	-8.852	-0.027

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 : 0.943 / q_NPA : 0.957

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	-0.008	2.356	-9.444	-5.578	8.377	-3.623	-8.620	-0.027
4	A	193	ILE	0	0.031	0.029	4.201	3.337	3.509	0.001	-0.042	-0.132	0.000
5	A	194	ILE	0	0.020	0.015	7.267	-2.233	-2.233	0.000	0.000	0.000	0.000
6	A	195	THR	0	-0.030	-0.020	9.729	1.313	1.313	0.000	0.000	0.000	0.000
7	A	196	THR	0	0.059	0.036	12.058	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	197	ASN	0	0.012	-0.001	15.790	0.635	0.635	0.000	0.000	0.000	0.000
9	A	198	MET	0	0.028	-0.002	18.945	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	199	GLY	0	-0.002	0.016	21.741	0.511	0.511	0.000	0.000	0.000	0.000
11	A	200	VAL	0	-0.061	-0.011	17.847	0.025	0.025	0.000	0.000	0.000	0.000
12	A	201	GLU	-1	-0.866	-0.926	20.617	-11.874	-11.874	0.000	0.000	0.000	0.000
13	A	202	SER	0	0.000	-0.007	21.108	0.706	0.706	0.000	0.000	0.000	0.000
14	A	203	VAL	0	-0.072	-0.023	18.828	-0.761	-0.761	0.000	0.000	0.000	0.000
15	A	204	PRO	0	0.018	0.001	14.487	0.108	0.108	0.000	0.000	0.000	0.000
16	A	205	THR	0	0.042	0.010	16.667	0.192	0.192	0.000	0.000	0.000	0.000
17	A	206	CYS	0	0.006	0.004	14.724	0.624	0.624	0.000	0.000	0.000	0.000
18	A	207	ARG	1	0.885	0.965	11.092	19.169	19.169	0.000	0.000	0.000	0.000
19	A	208	HIS	0	0.041	0.013	6.629	0.422	0.422	0.000	0.000	0.000	0.000
20	A	209	SER	0	0.050	0.022	9.608	-0.837	-0.837	0.000	0.000	0.000	0.000
21	A	210	LYS	1	0.926	0.952	5.142	43.817	43.817	0.000	0.000	0.000	0.000
22	A	211	LEU	0	-0.066	-0.007	6.668	-1.960	-1.960	0.000	0.000	0.000	0.000
23	A	212	GLY	0	0.063	0.035	8.567	1.897	1.897	0.000	0.000	0.000	0.000
24	A	213	GLU	-1	-0.885	-0.943	11.028	-17.559	-17.559	0.000	0.000	0.000	0.000
25	A	214	PRO	0	-0.019	0.016	11.398	-1.071	-1.071	0.000	0.000	0.000	0.000
26	A	215	SER	0	0.054	0.019	11.972	1.206	1.206	0.000	0.000	0.000	0.000
27	A	216	LYS	1	1.038	0.996	13.890	12.535	12.535	0.000	0.000	0.000	0.000
28	A	217	THR	0	0.011	0.019	14.244	0.219	0.219	0.000	0.000	0.000	0.000
29	A	218	ILE	0	-0.016	-0.015	10.311	0.127	0.127	0.000	0.000	0.000	0.000
30	A	219	GLN	0	-0.015	-0.015	13.687	-0.439	-0.439	0.000	0.000	0.000	0.000
31	A	220	GLU	-1	-0.840	-0.880	16.521	-12.092	-12.092	0.000	0.000	0.000	0.000
32	A	221	VAL	0	-0.008	-0.006	14.971	0.239	0.239	0.000	0.000	0.000	0.000
33	A	222	ILE	0	-0.029	-0.020	13.389	0.244	0.244	0.000	0.000	0.000	0.000
34	A	223	GLU	-1	-0.807	-0.906	17.101	-12.540	-12.540	0.000	0.000	0.000	0.000
35	A	224	ALA	0	0.011	0.017	20.166	0.514	0.514	0.000	0.000	0.000	0.000
36	A	225	LEU	0	-0.046	-0.035	15.403	0.225	0.225	0.000	0.000	0.000	0.000
37	A	226	LYS	1	0.867	0.938	19.417	13.477	13.477	0.000	0.000	0.000	0.000
38	A	227	PRO	0	0.069	0.036	21.692	0.245	0.245	0.000	0.000	0.000	0.000
39	A	228	LEU	0	-0.033	-0.014	21.321	0.379	0.379	0.000	0.000	0.000	0.000
40	A	229	PHE	0	-0.012	-0.009	16.840	0.033	0.033	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.914	-0.943	22.482	-10.831	-10.831	0.000	0.000	0.000	0.000
42	A	231	LYS	1	0.878	0.947	25.799	10.146	10.146	0.000	0.000	0.000	0.000
43	A	232	ARG	1	0.749	0.856	23.847	11.262	11.262	0.000	0.000	0.000	0.000
44	A	233	PRO	0	0.023	0.023	22.921	-0.463	-0.463	0.000	0.000	0.000	0.000
45	A	234	VAL	0	0.026	0.015	20.746	-0.626	-0.626	0.000	0.000	0.000	0.000
46	A	235	TRP	0	0.018	0.007	19.051	0.567	0.567	0.000	0.000	0.000	0.000
47	A	236	THR	0	0.051	0.033	18.150	-0.777	-0.777	0.000	0.000	0.000	0.000
48	A	237	ARG	1	0.959	0.974	12.771	16.831	16.831	0.000	0.000	0.000	0.000
49	A	238	ARG	1	0.888	0.953	16.566	12.895	12.895	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.082	0.033	19.637	0.311	0.311	0.000	0.000	0.000	0.000
51	A	240	LEU	0	0.033	0.027	17.068	0.222	0.222	0.000	0.000	0.000	0.000
52	A	241	LEU	0	-0.062	-0.026	16.252	0.145	0.145	0.000	0.000	0.000	0.000
53	A	242	ASN	0	-0.078	-0.045	19.816	0.105	0.105	0.000	0.000	0.000	0.000
54	A	243	HIS	0	-0.078	-0.038	22.636	0.745	0.745	0.000	0.000	0.000	0.000
55	A	244	LEU	0	-0.043	-0.020	18.115	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	245	ASP	-1	-0.745	-0.822	21.639	-11.163	-11.163	0.000	0.000	0.000	0.000
57	A	246	PRO	0	0.050	0.008	20.756	-0.589	-0.589	0.000	0.000	0.000	0.000
58	A	247	SER	0	-0.072	-0.052	19.824	-0.595	-0.595	0.000	0.000	0.000	0.000
59	A	248	TYR	0	-0.037	-0.068	16.624	-0.852	-0.852	0.000	0.000	0.000	0.000
60	A	249	THR	0	-0.060	-0.039	15.432	-0.851	-0.851	0.000	0.000	0.000	0.000
61	A	250	HIS	0	-0.049	-0.049	12.016	-1.150	-1.150	0.000	0.000	0.000	0.000
62	A	251	TYR	0	0.063	0.025	11.003	-1.524	-1.524	0.000	0.000	0.000	0.000
63	A	252	LEU	0	0.041	0.036	11.416	-1.137	-1.137	0.000	0.000	0.000	0.000
64	A	253	LYS	1	0.893	0.943	6.335	24.016	24.016	0.000	0.000	0.000	0.000
65	A	254	PHE	0	-0.001	-0.015	4.262	-1.929	-1.813	-0.001	-0.015	-0.100	0.000
66	A	255	ALA	0	0.057	0.041	8.477	-0.683	-0.683	0.000	0.000	0.000	0.000
67	A	256	LEU	0	0.007	0.003	11.187	0.180	0.180	0.000	0.000	0.000	0.000
68	A	257	PRO	0	-0.014	-0.006	7.341	0.895	0.895	0.000	0.000	0.000	0.000
69	A	258	TYR	0	-0.045	-0.048	9.679	-0.542	-0.542	0.000	0.000	0.000	0.000
70	A	259	LEU	0	-0.064	-0.022	12.471	0.980	0.980	0.000	0.000	0.000	0.000
71	A	260	SER	0	-0.031	-0.011	13.507	0.932	0.932	0.000	0.000	0.000	0.000
72	A	261	TYR	0	-0.011	-0.010	12.396	-1.596	-1.596	0.000	0.000	0.000	0.000
73	A	262	LEU	0	-0.034	-0.019	10.723	0.811	0.811	0.000	0.000	0.000	0.000
74	A	263	TRP	0	0.003	0.017	13.788	-0.819	-0.819	0.000	0.000	0.000	0.000
75	A	264	THR	0	-0.008	-0.028	12.786	0.006	0.006	0.000	0.000	0.000	0.000
76	A	265	SER	0	-0.062	-0.039	15.875	0.443	0.443	0.000	0.000	0.000	0.000
77	A	266	GLY	0	0.055	0.037	19.629	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	267	PRO	0	0.014	0.006	22.787	-0.222	-0.222	0.000	0.000	0.000	0.000
79	A	268	PHE	0	0.050	0.017	21.293	0.263	0.263	0.000	0.000	0.000	0.000
80	A	269	ARG	1	0.893	0.972	18.426	13.445	13.445	0.000	0.000	0.000	0.000
81	A	270	ASP	-1	-0.887	-0.949	15.889	-15.164	-15.164	0.000	0.000	0.000	0.000
82	A	271	THR	0	-0.094	-0.057	16.970	0.280	0.280	0.000	0.000	0.000	0.000
83	A	272	TYR	0	-0.009	-0.023	10.458	-0.538	-0.538	0.000	0.000	0.000	0.000
84	A	273	THR	0	0.004	0.002	16.188	1.129	1.129	0.000	0.000	0.000	0.000
85	A	274	ARG	1	0.926	0.966	17.071	10.599	10.599	0.000	0.000	0.000	0.000
86	A	275	PHE	0	-0.013	-0.023	12.260	0.223	0.223	0.000	0.000	0.000	0.000
87	A	276	GLY	0	0.012	0.004	18.202	0.555	0.555	0.000	0.000	0.000	0.000
88	A	277	TYR	0	-0.074	-0.032	21.069	0.419	0.419	0.000	0.000	0.000	0.000
89	A	278	ASP	-1	-0.736	-0.869	21.614	-12.662	-12.662	0.000	0.000	0.000	0.000
90	A	279	PRO	0	0.019	0.016	22.400	0.502	0.502	0.000	0.000	0.000	0.000
91	A	280	ARG	1	0.764	0.837	23.085	12.855	12.855	0.000	0.000	0.000	0.000
92	A	281	LYS	1	0.901	0.948	26.291	11.110	11.110	0.000	0.000	0.000	0.000
93	A	282	ASP	-1	-0.784	-0.868	28.554	-9.297	-9.297	0.000	0.000	0.000	0.000
94	A	283	SER	0	0.029	0.010	29.888	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	284	ASN	0	0.050	0.027	31.398	0.217	0.217	0.000	0.000	0.000	0.000
96	A	285	ALA	0	-0.045	-0.023	26.614	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	286	ALA	0	0.028	0.013	27.972	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	287	ALA	0	-0.003	0.006	29.946	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	288	TYR	0	0.012	-0.007	24.660	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	289	GLN	0	0.007	0.018	24.569	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	290	ALA	0	-0.004	-0.002	22.365	0.210	0.210	0.000	0.000	0.000	0.000
102	A	291	LEU	0	-0.012	0.003	24.285	0.003	0.003	0.000	0.000	0.000	0.000
103	A	292	PHE	0	-0.011	-0.009	21.062	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	293	PHE	0	-0.017	-0.011	24.148	0.304	0.304	0.000	0.000	0.000	0.000
105	A	294	LYS	1	0.957	0.978	24.523	11.249	11.249	0.000	0.000	0.000	0.000
106	A	295	LEU	0	0.029	0.012	25.840	0.270	0.270	0.000	0.000	0.000	0.000
107	A	296	LYS	1	0.978	0.986	26.049	8.844	8.844	0.000	0.000	0.000	0.000
108	A	297	LEU	0	0.025	0.035	22.269	0.252	0.252	0.000	0.000	0.000	0.000
109	A	298	ASN	0	-0.009	-0.012	25.847	-0.379	-0.379	0.000	0.000	0.000	0.000
110	A	299	GLY	0	0.045	0.022	26.838	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	300	LYS	1	0.945	0.960	27.674	9.005	9.005	0.000	0.000	0.000	0.000
112	A	301	HIS	0	0.039	0.038	29.395	0.280	0.280	0.000	0.000	0.000	0.000
113	A	302	LYS	1	0.913	0.949	28.522	8.851	8.851	0.000	0.000	0.000	0.000
114	A	303	GLY	0	0.086	0.054	28.368	0.270	0.270	0.000	0.000	0.000	0.000
115	A	304	THR	0	0.017	0.033	28.093	-0.348	-0.348	0.000	0.000	0.000	0.000
116	A	305	LYS	1	0.950	0.962	22.445	11.110	11.110	0.000	0.000	0.000	0.000
117	A	306	THR	0	0.041	0.018	24.406	-0.456	-0.456	0.000	0.000	0.000	0.000
118	A	307	HIS	0	0.029	0.010	23.791	-0.363	-0.363	0.000	0.000	0.000	0.000
119	A	308	VAL	0	-0.021	0.004	25.528	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	309	PHE	0	-0.013	-0.004	29.246	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	310	ASP	-1	-0.758	-0.878	31.230	-8.072	-8.072	0.000	0.000	0.000	0.000
122	A	311	GLY	0	-0.002	0.004	34.248	0.220	0.220	0.000	0.000	0.000	0.000
123	A	312	LYS	1	0.920	0.947	35.857	7.391	7.391	0.000	0.000	0.000	0.000
124	A	313	THR	0	-0.062	-0.055	32.887	0.116	0.116	0.000	0.000	0.000	0.000
125	A	314	LEU	0	0.024	0.014	33.651	-0.197	-0.197	0.000	0.000	0.000	0.000
126	A	315	PHE	0	-0.036	-0.005	31.168	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	316	PRO	0	0.021	0.022	28.349	-0.304	-0.304	0.000	0.000	0.000	0.000
128	A	317	THR	0	-0.035	-0.035	23.959	-0.284	-0.284	0.000	0.000	0.000	0.000
129	A	318	ASN	0	-0.025	-0.019	22.289	-0.924	-0.924	0.000	0.000	0.000	0.000
130	A	319	ARG	1	0.826	0.894	22.212	10.943	10.943	0.000	0.000	0.000	0.000
131	A	320	VAL	0	0.012	0.010	19.623	0.056	0.056	0.000	0.000	0.000	0.000
132	A	321	TYR	0	-0.003	0.018	22.806	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	322	GLN	0	0.022	-0.005	22.708	-0.246	-0.246	0.000	0.000	0.000	0.000
134	A	323	VAL	0	0.019	0.008	25.931	0.251	0.251	0.000	0.000	0.000	0.000
135	A	324	CYS	0	-0.040	-0.012	27.744	0.147	0.147	0.000	0.000	0.000	0.000
136	A	325	ASP	-1	-0.809	-0.877	25.966	-10.281	-10.281	0.000	0.000	0.000	0.000
137	A	326	ILE	0	-0.031	-0.021	29.473	0.061	0.061	0.000	0.000	0.000	0.000
138	A	327	VAL	0	0.018	0.005	32.118	0.160	0.160	0.000	0.000	0.000	0.000
139	A	328	ASP	-1	-0.761	-0.855	35.067	-7.400	-7.400	0.000	0.000	0.000	0.000
140	A	329	PRO	0	0.026	0.009	37.111	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	330	THR	0	-0.051	-0.036	39.879	0.105	0.105	0.000	0.000	0.000	0.000
142	A	331	ILE	0	-0.013	-0.015	34.884	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	332	ALA	0	0.003	0.002	36.160	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	333	PRO	0	0.044	0.016	37.151	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	334	LEU	0	-0.012	0.009	38.124	0.024	0.024	0.000	0.000	0.000	0.000
146	A	335	LEU	0	0.003	-0.013	32.584	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	336	LYS	1	0.923	0.968	36.617	7.206	7.206	0.000	0.000	0.000	0.000
148	A	337	ASP	-1	-0.873	-0.934	38.280	-6.945	-6.945	0.000	0.000	0.000	0.000
149	A	338	THR	0	-0.119	-0.040	37.221	0.139	0.139	0.000	0.000	0.000	0.000
150	A	339	GLN	0	-0.001	-0.001	39.275	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	340	LEU	0	-0.035	-0.015	34.408	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	341	ARG	1	0.863	0.925	33.952	8.933	8.933	0.000	0.000	0.000	0.000
153	A	342	SER	0	0.033	0.007	36.225	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	343	GLU	-1	-0.935	-0.962	31.926	-9.284	-9.284	0.000	0.000	0.000	0.000
155	A	344	CYS	0	-0.073	0.010	28.063	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	345	HIS	0	0.051	0.028	29.579	-0.349	-0.349	0.000	0.000	0.000	0.000
157	A	346	ARG	1	0.969	0.967	26.171	10.737	10.737	0.000	0.000	0.000	0.000
158	A	347	ASP	-1	-0.887	-0.944	26.146	-11.096	-11.096	0.000	0.000	0.000	0.000
159	A	348	THR	0	-0.027	-0.043	27.832	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	349	GLY	0	0.020	0.008	28.926	0.134	0.134	0.000	0.000	0.000	0.000
161	A	350	TRP	0	0.006	-0.006	28.962	0.341	0.341	0.000	0.000	0.000	0.000
162	A	351	TYR	0	0.012	0.020	30.686	0.433	0.433	0.000	0.000	0.000	0.000
163	A	352	ARG	1	0.919	0.942	34.341	7.214	7.214	0.000	0.000	0.000	0.000
164	A	353	SER	0	0.027	0.007	35.255	0.037	0.037	0.000	0.000	0.000	0.000
165	A	354	GLY	0	0.075	0.033	36.306	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	355	ARG	1	0.831	0.910	37.231	7.358	7.358	0.000	0.000	0.000	0.000
167	A	356	TYR	0	-0.019	-0.018	27.743	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	357	TYR	0	0.002	-0.023	31.073	-0.259	-0.259	0.000	0.000	0.000	0.000
169	A	358	LYS	1	0.935	0.995	35.140	6.974	6.974	0.000	0.000	0.000	0.000
170	A	359	VAL	0	0.027	0.010	33.003	0.009	0.009	0.000	0.000	0.000	0.000
171	A	360	ARG	1	0.837	0.910	30.348	9.036	9.036	0.000	0.000	0.000	0.000
172	A	361	ASP	-1	-0.831	-0.924	32.900	-8.475	-8.475	0.000	0.000	0.000	0.000
173	A	362	LEU	0	0.015	0.014	35.655	0.033	0.033	0.000	0.000	0.000	0.000
174	A	363	MET	0	-0.022	-0.007	29.537	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	364	ARG	1	0.885	0.947	31.583	8.482	8.482	0.000	0.000	0.000	0.000
176	A	365	GLU	-1	-0.896	-0.946	32.957	-7.714	-7.714	0.000	0.000	0.000	0.000
177	A	366	LYS	1	0.866	0.919	35.316	7.567	7.567	0.000	0.000	0.000	0.000
178	A	367	LEU	0	-0.036	-0.023	29.004	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	368	PHE	0	-0.020	-0.013	32.889	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	369	ALA	0	0.059	0.046	34.522	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	370	LEU	0	0.018	0.021	33.446	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	371	ILE	0	-0.146	-0.081	29.784	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	372	GLU	-1	-0.925	-0.969	32.552	-8.484	-8.484	0.000	0.000	0.000	0.000
184	A	373	GLY	0	-0.069	-0.030	35.590	0.144	0.144	0.000	0.000	0.000	0.000
185	A	374	GLU	-1	-0.951	-0.965	37.208	-7.017	-7.017	0.000	0.000	0.000	0.000
186	A	375	MET	0	-0.019	-0.025	38.586	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	376	PRO	0	-0.018	-0.013	37.956	0.085	0.085	0.000	0.000	0.000	0.000
188	A	377	SER	0	0.044	0.036	40.720	0.148	0.148	0.000	0.000	0.000	0.000
189	A	378	GLU	-1	-0.891	-0.954	43.993	-6.309	-6.309	0.000	0.000	0.000	0.000
190	A	379	VAL	0	0.037	0.020	45.526	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	380	ALA	0	0.007	-0.007	44.008	0.004	0.004	0.000	0.000	0.000	0.000
192	A	381	VAL	0	0.012	-0.006	40.409	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	382	ASN	0	-0.009	-0.014	42.924	-0.177	-0.177	0.000	0.000	0.000	0.000
194	A	383	MET	0	-0.049	-0.014	45.516	0.030	0.030	0.000	0.000	0.000	0.000
195	A	384	ILE	0	-0.014	-0.001	39.312	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	385	LEU	0	-0.037	-0.019	41.904	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	386	ASN	0	-0.007	-0.021	43.311	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	387	ALA	0	-0.009	0.029	43.795	0.107	0.107	0.000	0.000	0.000	0.000
199	A	388	GLU	-1	-0.901	-0.950	45.122	-6.261	-6.261	0.000	0.000	0.000	0.000
200	A	389	GLU	-1	-0.844	-0.890	41.783	-7.443	-7.443	0.000	0.000	0.000	0.000
201	A	390	VAL	0	0.002	-0.001	40.642	-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)