FMO DATABASE

FMODB ID: VQNY1

Calculation Name: 1KKE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KKE

Chain ID: A

ChEMBL ID:

UniProt ID: P03528

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1851735.953637
FMO2-HF: Nuclear repulsion	1773325.283998
FMO2-HF: Total energy	-78410.669638
FMO2-MP2: Total energy	-78639.46292

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:250:GLU)

Summations of interaction energy for fragment #1(A:250:GLU)

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.
-6.141	-3.681	-0.004	-1.188	-1.268	0.003

Interaction energy analysis for fragmet #1(A:250:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.942 / q_NPA : -0.978

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	252	SER	0	0.048	0.024	3.543	5.079	7.385	-0.003	-1.183	-1.121	0.003
4	A	253	TYR	0	-0.008	-0.013	4.780	-2.628	-2.474	-0.001	-0.005	-0.147	0.000
5	A	254	VAL	0	-0.023	-0.007	9.201	-0.370	-0.370	0.000	0.000	0.000	0.000
6	A	255	ALA	0	0.031	0.002	12.797	0.091	0.091	0.000	0.000	0.000	0.000
7	A	256	SER	0	-0.023	-0.018	14.153	-0.537	-0.537	0.000	0.000	0.000	0.000
8	A	257	ALA	0	-0.036	0.010	14.251	-1.103	-1.103	0.000	0.000	0.000	0.000
9	A	258	VAL	0	0.020	0.013	13.999	1.516	1.516	0.000	0.000	0.000	0.000
10	A	259	THR	0	0.045	0.018	11.283	-0.823	-0.823	0.000	0.000	0.000	0.000
11	A	260	PRO	0	0.007	-0.003	14.042	-0.984	-0.984	0.000	0.000	0.000	0.000
12	A	261	LEU	0	-0.027	0.009	14.000	0.751	0.751	0.000	0.000	0.000	0.000
13	A	262	ARG	1	0.871	0.929	6.806	-32.125	-32.125	0.000	0.000	0.000	0.000
14	A	263	LEU	0	0.062	0.040	12.192	-0.735	-0.735	0.000	0.000	0.000	0.000
15	A	264	ASN	0	0.036	0.024	7.869	0.043	0.043	0.000	0.000	0.000	0.000
16	A	265	SER	0	-0.038	-0.030	9.891	-2.134	-2.134	0.000	0.000	0.000	0.000
17	A	266	SER	0	-0.006	0.005	10.033	-1.805	-1.805	0.000	0.000	0.000	0.000
18	A	267	THR	0	-0.007	-0.024	11.055	-1.448	-1.448	0.000	0.000	0.000	0.000
19	A	268	LYS	1	0.919	0.954	13.244	-19.075	-19.075	0.000	0.000	0.000	0.000
20	A	269	VAL	0	0.004	0.018	13.074	-1.218	-1.218	0.000	0.000	0.000	0.000
21	A	270	LEU	0	-0.022	-0.017	13.455	1.546	1.546	0.000	0.000	0.000	0.000
22	A	271	ASP	-1	-0.825	-0.906	11.800	24.535	24.535	0.000	0.000	0.000	0.000
23	A	272	MET	0	-0.020	-0.022	14.668	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	273	LEU	0	-0.059	-0.021	9.441	0.500	0.500	0.000	0.000	0.000	0.000
25	A	274	ILE	0	0.024	-0.001	13.526	-1.077	-1.077	0.000	0.000	0.000	0.000
26	A	275	ASP	-1	-0.821	-0.897	15.578	18.291	18.291	0.000	0.000	0.000	0.000
27	A	276	SER	0	0.045	0.003	16.295	-1.058	-1.058	0.000	0.000	0.000	0.000
28	A	277	SER	0	-0.097	-0.042	18.399	-1.140	-1.140	0.000	0.000	0.000	0.000
29	A	278	THR	0	-0.016	-0.017	20.633	-1.089	-1.089	0.000	0.000	0.000	0.000
30	A	279	LEU	0	-0.045	-0.021	20.068	-0.639	-0.639	0.000	0.000	0.000	0.000
31	A	280	GLU	-1	-0.939	-0.971	20.956	12.898	12.898	0.000	0.000	0.000	0.000
32	A	281	ILE	0	-0.026	-0.017	18.931	-0.166	-0.166	0.000	0.000	0.000	0.000
33	A	282	ASN	0	-0.006	-0.010	23.001	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	283	SER	0	0.026	0.010	25.362	0.241	0.241	0.000	0.000	0.000	0.000
35	A	284	SER	0	-0.048	-0.034	27.683	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	285	GLY	0	0.012	0.008	24.246	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	286	GLN	0	-0.012	0.001	24.417	0.315	0.315	0.000	0.000	0.000	0.000
38	A	287	LEU	0	0.023	0.028	21.318	0.180	0.180	0.000	0.000	0.000	0.000
39	A	288	THR	0	-0.002	-0.001	24.435	-0.623	-0.623	0.000	0.000	0.000	0.000
40	A	289	VAL	0	0.019	0.004	25.082	0.572	0.572	0.000	0.000	0.000	0.000
41	A	290	ARG	1	0.942	0.979	22.922	-13.654	-13.654	0.000	0.000	0.000	0.000
42	A	291	SER	0	0.008	0.014	26.848	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	292	THR	0	-0.027	-0.019	29.547	0.120	0.120	0.000	0.000	0.000	0.000
44	A	293	SER	0	-0.004	0.004	31.223	-0.364	-0.364	0.000	0.000	0.000	0.000
45	A	294	PRO	0	0.018	0.013	34.100	0.148	0.148	0.000	0.000	0.000	0.000
46	A	295	ASN	0	-0.017	-0.020	35.134	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	296	LEU	0	0.018	0.017	37.983	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	297	ARG	1	0.891	0.947	38.090	-8.011	-8.011	0.000	0.000	0.000	0.000
49	A	298	TYR	0	0.050	0.037	44.254	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	299	PRO	0	0.055	0.016	47.867	0.041	0.041	0.000	0.000	0.000	0.000
51	A	300	ILE	0	-0.033	-0.005	44.906	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	301	ALA	0	-0.024	-0.028	45.419	0.094	0.094	0.000	0.000	0.000	0.000
53	A	302	ASP	-1	-0.852	-0.933	43.390	7.289	7.289	0.000	0.000	0.000	0.000
54	A	303	VAL	0	-0.067	-0.031	45.348	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	304	SER	0	-0.010	-0.014	47.787	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	305	GLY	0	-0.026	0.008	43.361	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	306	GLY	0	0.013	0.015	42.794	0.192	0.192	0.000	0.000	0.000	0.000
58	A	307	ILE	0	0.007	0.002	40.524	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	308	GLY	0	0.012	-0.003	44.897	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	309	MET	0	-0.014	-0.004	48.048	0.043	0.043	0.000	0.000	0.000	0.000
61	A	310	SER	0	0.008	-0.008	50.019	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	311	PRO	0	0.055	0.003	51.461	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	312	ASN	0	0.002	0.000	53.761	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	313	TYR	0	-0.093	-0.038	53.662	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	314	ARG	1	0.988	0.997	54.976	-5.820	-5.820	0.000	0.000	0.000	0.000
66	A	315	PHE	0	-0.011	-0.002	57.899	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	316	ARG	1	0.926	0.978	55.869	-5.556	-5.556	0.000	0.000	0.000	0.000
68	A	317	GLN	0	0.020	0.017	61.303	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	318	SER	0	-0.035	-0.012	64.144	0.020	0.020	0.000	0.000	0.000	0.000
70	A	319	MET	0	0.012	0.006	66.121	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	320	TRP	0	-0.047	-0.019	68.852	0.035	0.035	0.000	0.000	0.000	0.000
72	A	321	ILE	0	-0.017	0.001	70.965	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	322	GLY	0	0.036	0.012	73.841	0.027	0.027	0.000	0.000	0.000	0.000
74	A	323	ILE	0	-0.049	-0.018	74.936	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	324	VAL	0	0.055	0.036	76.430	0.054	0.054	0.000	0.000	0.000	0.000
76	A	325	SER	0	-0.063	-0.059	78.386	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	326	TYR	0	0.067	0.050	80.134	0.026	0.026	0.000	0.000	0.000	0.000
78	A	327	SER	0	-0.002	-0.001	81.778	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	328	GLY	0	0.069	0.026	83.471	0.038	0.038	0.000	0.000	0.000	0.000
80	A	329	SER	0	-0.038	-0.015	86.045	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	330	GLY	0	0.020	0.016	88.083	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	331	LEU	0	-0.038	-0.006	88.776	0.000	0.000	0.000	0.000	0.000	0.000
83	A	332	ASN	0	0.035	0.000	84.000	0.087	0.087	0.000	0.000	0.000	0.000
84	A	333	TRP	0	-0.072	-0.029	84.279	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	334	ARG	1	0.933	0.964	80.707	-3.900	-3.900	0.000	0.000	0.000	0.000
86	A	335	VAL	0	0.022	0.021	81.840	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	336	GLN	0	0.003	0.007	78.416	0.054	0.054	0.000	0.000	0.000	0.000
88	A	337	VAL	0	-0.020	-0.013	76.569	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	338	ASN	0	0.016	0.003	75.689	0.043	0.043	0.000	0.000	0.000	0.000
90	A	339	SER	0	-0.002	-0.001	72.811	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	340	ASP	-1	-0.888	-0.925	70.648	4.525	4.525	0.000	0.000	0.000	0.000
92	A	341	ILE	0	-0.033	-0.030	65.554	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	342	PHE	0	-0.006	-0.018	65.588	0.049	0.049	0.000	0.000	0.000	0.000
94	A	343	ILE	0	-0.017	-0.017	59.732	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	344	VAL	0	-0.023	-0.017	61.241	0.025	0.025	0.000	0.000	0.000	0.000
96	A	345	ASP	-1	-0.874	-0.937	57.937	5.462	5.462	0.000	0.000	0.000	0.000
97	A	346	ASP	-1	-0.919	-0.955	56.471	5.822	5.822	0.000	0.000	0.000	0.000
98	A	347	TYR	0	-0.041	-0.014	59.235	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	348	ILE	0	-0.023	-0.001	62.826	0.042	0.042	0.000	0.000	0.000	0.000
100	A	349	HIS	0	0.028	0.048	64.786	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	350	ILE	0	0.015	0.007	68.237	0.010	0.010	0.000	0.000	0.000	0.000
102	A	351	CYS	0	-0.015	-0.013	70.815	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	352	LEU	0	0.020	0.000	73.598	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	353	PRO	0	0.014	0.016	76.577	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	354	ALA	0	0.000	-0.009	79.641	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	355	PHE	0	-0.048	-0.021	80.887	0.002	0.002	0.000	0.000	0.000	0.000
107	A	356	ASP	-1	-0.849	-0.930	84.648	3.617	3.617	0.000	0.000	0.000	0.000
108	A	357	GLY	0	0.013	0.003	86.869	0.036	0.036	0.000	0.000	0.000	0.000
109	A	358	PHE	0	-0.033	-0.023	87.798	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	359	SER	0	0.021	0.033	90.082	0.014	0.014	0.000	0.000	0.000	0.000
111	A	360	ILE	0	-0.040	0.000	87.202	0.047	0.047	0.000	0.000	0.000	0.000
112	A	361	ALA	0	0.034	0.007	88.225	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	362	ASP	-1	-0.918	-0.970	88.676	3.583	3.583	0.000	0.000	0.000	0.000
114	A	363	GLY	0	0.022	-0.001	85.411	0.035	0.035	0.000	0.000	0.000	0.000
115	A	364	GLY	0	-0.058	-0.029	83.852	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	365	ASP	-1	-0.881	-0.935	78.570	4.145	4.145	0.000	0.000	0.000	0.000
117	A	366	LEU	0	-0.040	-0.027	78.700	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	367	SER	0	0.001	-0.009	75.534	0.073	0.073	0.000	0.000	0.000	0.000
119	A	368	LEU	0	-0.018	-0.006	72.420	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	369	ASN	0	0.042	0.012	72.182	0.098	0.098	0.000	0.000	0.000	0.000
121	A	370	PHE	0	0.057	0.015	67.502	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	371	VAL	0	-0.007	0.009	67.065	0.076	0.076	0.000	0.000	0.000	0.000
123	A	372	THR	0	-0.056	-0.038	68.346	0.000	0.000	0.000	0.000	0.000	0.000
124	A	373	GLY	0	0.069	0.033	70.342	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	374	LEU	0	-0.045	-0.004	64.426	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	375	LEU	0	0.001	0.012	66.468	0.016	0.016	0.000	0.000	0.000	0.000
127	A	376	PRO	0	0.009	0.015	61.822	0.070	0.070	0.000	0.000	0.000	0.000
128	A	377	PRO	0	-0.034	-0.041	58.317	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	378	LEU	0	-0.056	-0.019	59.933	0.059	0.059	0.000	0.000	0.000	0.000
130	A	379	LEU	0	0.044	0.025	57.604	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	380	THR	0	0.034	0.018	61.832	0.023	0.023	0.000	0.000	0.000	0.000
132	A	381	GLY	0	0.026	0.017	59.907	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	382	ASP	-1	-0.836	-0.906	58.304	5.556	5.556	0.000	0.000	0.000	0.000
134	A	383	THR	0	-0.030	-0.031	60.686	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	384	GLU	-1	-0.869	-0.918	59.478	5.345	5.345	0.000	0.000	0.000	0.000
136	A	385	PRO	0	0.020	0.001	61.797	0.066	0.066	0.000	0.000	0.000	0.000
137	A	386	ALA	0	0.001	-0.009	59.377	0.058	0.058	0.000	0.000	0.000	0.000
138	A	387	PHE	0	-0.030	-0.019	59.953	0.068	0.068	0.000	0.000	0.000	0.000
139	A	388	HIS	1	0.900	0.937	57.278	-5.552	-5.552	0.000	0.000	0.000	0.000
140	A	389	ASN	0	-0.021	-0.010	62.789	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	390	ASP	-1	-0.869	-0.898	63.874	5.024	5.024	0.000	0.000	0.000	0.000
142	A	391	VAL	0	-0.092	-0.056	66.694	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	392	VAL	0	-0.045	-0.017	67.348	0.018	0.018	0.000	0.000	0.000	0.000
144	A	393	THR	0	-0.003	-0.012	70.694	-0.061	-0.061	0.000	0.000	0.000	0.000
145	A	394	TYR	0	-0.001	-0.004	66.587	0.003	0.003	0.000	0.000	0.000	0.000
146	A	395	GLY	0	0.022	0.007	71.228	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	396	ALA	0	-0.013	-0.008	72.620	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	397	GLN	0	-0.034	-0.008	76.029	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	398	THR	0	-0.013	-0.005	78.707	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	399	VAL	0	0.009	0.004	80.794	0.012	0.012	0.000	0.000	0.000	0.000
151	A	400	ALA	0	0.001	-0.001	83.693	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	401	ILE	0	0.009	0.007	85.116	0.011	0.011	0.000	0.000	0.000	0.000
153	A	402	GLY	0	-0.010	-0.003	88.386	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	403	LEU	0	0.006	0.013	90.768	0.012	0.012	0.000	0.000	0.000	0.000
155	A	404	SER	0	0.000	-0.003	93.801	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	405	SER	0	0.089	0.025	96.641	0.028	0.028	0.000	0.000	0.000	0.000
157	A	406	GLY	0	0.005	0.012	98.473	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	407	GLY	0	-0.018	-0.001	99.930	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	408	ALA	0	-0.009	-0.013	99.124	0.035	0.035	0.000	0.000	0.000	0.000
160	A	409	PRO	0	-0.016	-0.017	94.537	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	410	GLN	0	-0.011	0.006	96.004	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	411	TYR	0	-0.014	-0.014	90.344	0.012	0.012	0.000	0.000	0.000	0.000
163	A	412	MET	0	-0.007	0.026	90.829	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	413	SER	0	-0.025	-0.015	87.595	0.046	0.046	0.000	0.000	0.000	0.000
165	A	414	LYS	1	0.833	0.919	85.507	-3.743	-3.743	0.000	0.000	0.000	0.000
166	A	415	ASN	0	0.010	0.002	80.546	0.049	0.049	0.000	0.000	0.000	0.000
167	A	416	LEU	0	0.017	0.005	77.080	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	417	TRP	0	-0.020	-0.005	74.699	0.019	0.019	0.000	0.000	0.000	0.000
169	A	418	VAL	0	-0.001	0.004	69.756	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	419	GLU	-1	-0.884	-0.938	72.519	4.281	4.281	0.000	0.000	0.000	0.000
171	A	420	GLN	0	0.044	0.022	69.243	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	421	TRP	0	-0.006	0.010	63.331	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	422	GLN	0	0.019	0.001	67.393	0.122	0.122	0.000	0.000	0.000	0.000
174	A	423	ASP	-1	-0.895	-0.946	65.800	4.816	4.816	0.000	0.000	0.000	0.000
175	A	424	GLY	0	0.014	-0.011	66.437	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	425	VAL	0	-0.049	-0.018	67.248	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	426	LEU	0	-0.020	-0.002	69.040	0.029	0.029	0.000	0.000	0.000	0.000
178	A	427	ARG	1	0.843	0.925	71.257	-4.443	-4.443	0.000	0.000	0.000	0.000
179	A	428	LEU	0	-0.005	-0.009	73.593	0.045	0.045	0.000	0.000	0.000	0.000
180	A	429	ARG	1	0.916	0.978	76.197	-4.074	-4.074	0.000	0.000	0.000	0.000
181	A	430	VAL	0	0.002	-0.014	78.840	0.001	0.001	0.000	0.000	0.000	0.000
182	A	431	GLU	-1	-0.865	-0.953	82.162	3.914	3.914	0.000	0.000	0.000	0.000
183	A	432	GLY	0	0.044	0.035	84.775	0.016	0.016	0.000	0.000	0.000	0.000
184	A	433	GLY	0	0.026	-0.003	87.215	0.000	0.000	0.000	0.000	0.000	0.000
185	A	434	GLY	0	-0.033	0.006	89.779	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	435	SER	0	0.008	-0.008	92.143	0.037	0.037	0.000	0.000	0.000	0.000
187	A	436	ILE	0	0.003	0.003	94.165	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	437	THR	0	-0.004	-0.005	96.323	0.038	0.038	0.000	0.000	0.000	0.000
189	A	438	HIS	0	-0.061	-0.020	92.648	0.020	0.020	0.000	0.000	0.000	0.000
190	A	439	SER	0	0.007	-0.004	95.479	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	440	ASN	0	-0.026	-0.016	92.639	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	441	SER	0	0.026	-0.027	89.037	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	442	LYS	1	0.867	0.949	89.008	-3.525	-3.525	0.000	0.000	0.000	0.000
194	A	443	TRP	0	0.037	0.005	82.462	0.015	0.015	0.000	0.000	0.000	0.000
195	A	444	PRO	0	0.010	0.011	82.983	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	445	ALA	0	0.024	0.006	79.596	0.030	0.030	0.000	0.000	0.000	0.000
197	A	446	MET	0	-0.065	-0.025	78.077	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	447	THR	0	0.024	0.013	72.220	0.040	0.040	0.000	0.000	0.000	0.000
199	A	448	VAL	0	-0.017	0.000	71.065	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	449	SER	0	0.015	-0.042	68.255	0.024	0.024	0.000	0.000	0.000	0.000
201	A	450	TYR	0	-0.077	-0.061	65.053	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	451	PRO	0	-0.012	0.012	61.647	0.040	0.040	0.000	0.000	0.000	0.000
203	A	452	ARG	1	0.877	0.933	56.976	-5.558	-5.558	0.000	0.000	0.000	0.000
204	A	453	SER	0	-0.032	-0.014	57.870	0.116	0.116	0.000	0.000	0.000	0.000
205	A	454	PHE	0	-0.019	-0.004	52.075	0.037	0.037	0.000	0.000	0.000	0.000
206	A	455	THR	0	-0.015	-0.007	48.655	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:250:GLU)