FMO DATABASE

FMODB ID: 1NY9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1851123.605573
FMO2-HF: Nuclear repulsion	1772712.079554
FMO2-HF: Total energy	-78411.52602
FMO2-MP2: Total energy	-78640.210162

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.
-15.808	-12.776	0.01	-1.475	-1.568	0.004

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 : -0.915 / q_NPA : -0.958

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	0.013	0.008	3.459	2.099	4.771	0.010	-1.384	-1.299	0.004
4	A	253	TYR	0	0.007	-0.012	4.098	-9.096	-8.736	0.000	-0.091	-0.269	0.000
5	A	254	VAL	0	-0.024	-0.010	8.813	-0.664	-0.664	0.000	0.000	0.000	0.000
6	A	255	ALA	0	0.026	0.001	12.477	0.097	0.097	0.000	0.000	0.000	0.000
7	A	256	SER	0	-0.022	-0.014	13.993	-0.564	-0.564	0.000	0.000	0.000	0.000
8	A	257	ALA	0	-0.040	0.006	13.854	-1.164	-1.164	0.000	0.000	0.000	0.000
9	A	258	VAL	0	0.020	0.012	13.729	1.585	1.585	0.000	0.000	0.000	0.000
10	A	259	THR	0	0.055	0.028	11.280	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	260	PRO	0	-0.007	-0.013	13.807	-1.139	-1.139	0.000	0.000	0.000	0.000
12	A	261	LEU	0	-0.028	0.009	13.639	0.850	0.850	0.000	0.000	0.000	0.000
13	A	262	ARG	1	0.840	0.887	6.812	-33.058	-33.058	0.000	0.000	0.000	0.000
14	A	263	LEU	0	0.049	0.032	11.736	-0.761	-0.761	0.000	0.000	0.000	0.000
15	A	264	ASN	0	0.036	0.020	7.871	0.019	0.019	0.000	0.000	0.000	0.000
16	A	265	SER	0	0.011	0.001	10.044	-1.984	-1.984	0.000	0.000	0.000	0.000
17	A	266	SER	0	-0.012	0.000	10.175	-2.192	-2.192	0.000	0.000	0.000	0.000
18	A	267	THR	0	-0.007	-0.023	11.087	-1.548	-1.548	0.000	0.000	0.000	0.000
19	A	268	LYS	1	0.915	0.955	13.328	-19.816	-19.816	0.000	0.000	0.000	0.000
20	A	269	VAL	0	0.012	0.021	13.130	-1.325	-1.325	0.000	0.000	0.000	0.000
21	A	270	LEU	0	-0.023	-0.015	13.265	1.688	1.688	0.000	0.000	0.000	0.000
22	A	271	ASP	-1	-0.803	-0.870	11.524	25.949	25.949	0.000	0.000	0.000	0.000
23	A	272	MET	0	-0.019	-0.020	14.143	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	273	LEU	0	-0.045	-0.011	9.032	0.429	0.429	0.000	0.000	0.000	0.000
25	A	274	ILE	0	0.019	-0.006	13.159	-1.198	-1.198	0.000	0.000	0.000	0.000
26	A	275	ASP	-1	-0.792	-0.867	15.351	18.038	18.038	0.000	0.000	0.000	0.000
27	A	276	SER	0	0.046	0.005	16.328	-0.723	-0.723	0.000	0.000	0.000	0.000
28	A	277	SER	0	-0.128	-0.075	18.201	-1.124	-1.124	0.000	0.000	0.000	0.000
29	A	278	THR	0	0.001	-0.008	20.448	-0.976	-0.976	0.000	0.000	0.000	0.000
30	A	279	LEU	0	-0.043	-0.021	20.223	-0.664	-0.664	0.000	0.000	0.000	0.000
31	A	280	GLU	-1	-0.823	-0.910	20.739	13.235	13.235	0.000	0.000	0.000	0.000
32	A	281	ILE	0	-0.025	-0.016	18.682	-0.196	-0.196	0.000	0.000	0.000	0.000
33	A	282	ASN	0	-0.009	-0.010	22.954	-0.238	-0.238	0.000	0.000	0.000	0.000
34	A	283	SER	0	0.047	0.022	25.366	0.267	0.267	0.000	0.000	0.000	0.000
35	A	284	SER	0	-0.055	-0.033	27.656	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	285	GLY	0	0.009	0.006	24.279	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	286	GLN	0	-0.024	-0.005	24.302	0.265	0.265	0.000	0.000	0.000	0.000
38	A	287	LEU	0	0.023	0.027	20.898	0.164	0.164	0.000	0.000	0.000	0.000
39	A	288	THR	0	0.004	-0.004	24.013	-0.678	-0.678	0.000	0.000	0.000	0.000
40	A	289	VAL	0	0.001	-0.003	24.746	0.571	0.571	0.000	0.000	0.000	0.000
41	A	290	ARG	1	0.814	0.918	22.291	-13.670	-13.670	0.000	0.000	0.000	0.000
42	A	291	SER	0	-0.003	0.000	26.644	-0.199	-0.199	0.000	0.000	0.000	0.000
43	A	292	THR	0	-0.006	-0.003	29.242	0.159	0.159	0.000	0.000	0.000	0.000
44	A	293	SER	0	-0.004	0.003	31.049	-0.361	-0.361	0.000	0.000	0.000	0.000
45	A	294	PRO	0	0.014	0.010	33.952	0.146	0.146	0.000	0.000	0.000	0.000
46	A	295	ASN	0	0.011	0.003	35.194	-0.323	-0.323	0.000	0.000	0.000	0.000
47	A	296	LEU	0	0.016	0.019	37.852	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	297	ARG	1	0.862	0.921	37.988	-8.017	-8.017	0.000	0.000	0.000	0.000
49	A	298	TYR	0	0.060	0.038	44.137	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	299	PRO	0	0.054	0.020	47.749	0.035	0.035	0.000	0.000	0.000	0.000
51	A	300	ILE	0	-0.042	-0.012	44.738	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	301	ALA	0	-0.021	-0.025	45.271	0.094	0.094	0.000	0.000	0.000	0.000
53	A	302	ASP	-1	-0.843	-0.921	43.090	7.316	7.316	0.000	0.000	0.000	0.000
54	A	303	VAL	0	-0.061	-0.034	45.192	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	304	SER	0	-0.012	-0.012	47.568	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	305	GLY	0	-0.025	0.002	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	306	GLY	0	0.005	0.011	42.612	0.196	0.196	0.000	0.000	0.000	0.000
58	A	307	ILE	0	-0.007	-0.008	40.245	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	308	GLY	0	0.019	0.003	44.724	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	309	MET	0	-0.020	-0.005	47.892	0.038	0.038	0.000	0.000	0.000	0.000
61	A	310	SER	0	0.005	-0.006	49.888	-0.134	-0.134	0.000	0.000	0.000	0.000
62	A	311	PRO	0	0.055	0.008	51.318	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	312	ASN	0	-0.002	-0.007	53.706	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	313	TYR	0	-0.097	-0.061	53.522	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	314	ARG	1	0.995	1.000	54.836	-5.804	-5.804	0.000	0.000	0.000	0.000
66	A	315	PHE	0	-0.016	-0.004	57.758	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	316	ARG	1	0.913	0.964	56.405	-5.554	-5.554	0.000	0.000	0.000	0.000
68	A	317	GLN	0	-0.027	-0.012	61.179	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	318	SER	0	-0.036	-0.013	64.007	0.020	0.020	0.000	0.000	0.000	0.000
70	A	319	MET	0	0.010	0.009	66.014	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	320	TRP	0	-0.044	-0.014	68.761	0.033	0.033	0.000	0.000	0.000	0.000
72	A	321	ILE	0	-0.025	-0.008	70.877	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	322	GLY	0	0.042	0.015	73.767	0.026	0.026	0.000	0.000	0.000	0.000
74	A	323	ILE	0	-0.051	-0.025	74.864	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	324	VAL	0	0.058	0.039	76.364	0.054	0.054	0.000	0.000	0.000	0.000
76	A	325	SER	0	-0.044	-0.043	78.443	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	326	TYR	0	0.062	0.046	80.071	0.027	0.027	0.000	0.000	0.000	0.000
78	A	327	SER	0	-0.008	-0.009	81.799	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	328	GLY	0	0.067	0.028	83.414	0.038	0.038	0.000	0.000	0.000	0.000
80	A	329	SER	0	-0.037	-0.015	85.990	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	330	GLY	0	0.021	0.017	88.046	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	331	LEU	0	-0.038	-0.006	88.781	0.000	0.000	0.000	0.000	0.000	0.000
83	A	332	ASN	0	0.056	0.020	84.164	0.083	0.083	0.000	0.000	0.000	0.000
84	A	333	TRP	0	-0.052	-0.016	84.006	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	334	ARG	1	0.901	0.931	80.845	-3.879	-3.879	0.000	0.000	0.000	0.000
86	A	335	VAL	0	0.016	0.022	81.768	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	336	GLN	0	-0.014	0.005	78.256	0.044	0.044	0.000	0.000	0.000	0.000
88	A	337	VAL	0	-0.016	-0.010	76.818	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	338	ASN	0	0.003	-0.006	75.593	0.025	0.025	0.000	0.000	0.000	0.000
90	A	339	SER	0	0.022	0.010	72.405	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	340	ASP	-1	-0.850	-0.908	70.577	4.580	4.580	0.000	0.000	0.000	0.000
92	A	341	ILE	0	-0.038	-0.029	65.446	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	342	PHE	0	0.000	-0.011	65.464	0.044	0.044	0.000	0.000	0.000	0.000
94	A	343	ILE	0	-0.021	-0.017	59.664	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	344	VAL	0	-0.030	-0.018	61.115	0.027	0.027	0.000	0.000	0.000	0.000
96	A	345	ASP	-1	-0.859	-0.937	57.805	5.487	5.487	0.000	0.000	0.000	0.000
97	A	346	ASP	-1	-0.887	-0.914	56.093	5.831	5.831	0.000	0.000	0.000	0.000
98	A	347	TYR	0	-0.048	-0.019	59.119	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	348	ILE	0	-0.013	0.003	62.711	0.040	0.040	0.000	0.000	0.000	0.000
100	A	349	HIS	0	0.012	0.018	64.679	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	350	ILE	0	0.014	0.008	68.069	0.009	0.009	0.000	0.000	0.000	0.000
102	A	351	CYS	0	-0.024	-0.018	70.711	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	352	LEU	0	0.015	0.002	73.486	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	353	PRO	0	0.016	0.015	76.474	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	354	ALA	0	-0.006	-0.010	79.533	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	355	PHE	0	-0.044	-0.020	80.802	0.000	0.000	0.000	0.000	0.000	0.000
107	A	356	ASP	-1	-0.815	-0.887	84.552	3.587	3.587	0.000	0.000	0.000	0.000
108	A	357	GLY	0	0.017	0.006	86.786	0.036	0.036	0.000	0.000	0.000	0.000
109	A	358	PHE	0	-0.030	-0.024	87.718	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	359	SER	0	0.019	0.023	90.006	0.013	0.013	0.000	0.000	0.000	0.000
111	A	360	ILE	0	-0.041	-0.005	87.032	0.046	0.046	0.000	0.000	0.000	0.000
112	A	361	ALA	0	0.029	0.007	88.158	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	362	ASP	-1	-0.876	-0.938	88.604	3.588	3.588	0.000	0.000	0.000	0.000
114	A	363	GLY	0	0.011	-0.003	85.438	0.033	0.033	0.000	0.000	0.000	0.000
115	A	364	GLY	0	-0.068	-0.035	83.788	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	365	ASP	-1	-0.857	-0.911	78.545	4.128	4.128	0.000	0.000	0.000	0.000
117	A	366	LEU	0	-0.042	-0.029	78.820	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	367	SER	0	-0.017	-0.016	75.519	0.070	0.070	0.000	0.000	0.000	0.000
119	A	368	LEU	0	-0.006	0.004	72.364	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	369	ASN	0	0.036	0.010	71.887	0.112	0.112	0.000	0.000	0.000	0.000
121	A	370	PHE	0	0.059	0.016	67.510	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	371	VAL	0	-0.004	0.013	67.225	0.080	0.080	0.000	0.000	0.000	0.000
123	A	372	THR	0	-0.062	-0.042	68.297	0.001	0.001	0.000	0.000	0.000	0.000
124	A	373	GLY	0	0.078	0.036	70.267	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	374	LEU	0	-0.049	-0.006	64.178	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	375	LEU	0	0.007	0.016	66.445	0.015	0.015	0.000	0.000	0.000	0.000
127	A	376	PRO	0	0.011	0.015	61.684	0.068	0.068	0.000	0.000	0.000	0.000
128	A	377	PRO	0	-0.035	-0.040	58.221	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	378	LEU	0	-0.046	-0.012	59.854	0.056	0.056	0.000	0.000	0.000	0.000
130	A	379	LEU	0	0.051	0.028	57.737	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	380	THR	0	0.036	0.013	61.764	0.026	0.026	0.000	0.000	0.000	0.000
132	A	381	GLY	0	0.024	0.015	59.848	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	382	ASP	-1	-0.838	-0.899	58.432	5.550	5.550	0.000	0.000	0.000	0.000
134	A	383	THR	0	-0.034	-0.031	60.609	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	384	GLU	-1	-0.830	-0.876	59.233	5.360	5.360	0.000	0.000	0.000	0.000
136	A	385	PRO	0	0.020	0.004	61.718	0.066	0.066	0.000	0.000	0.000	0.000
137	A	386	ALA	0	-0.004	-0.008	59.394	0.056	0.056	0.000	0.000	0.000	0.000
138	A	387	PHE	0	-0.036	-0.023	60.013	0.069	0.069	0.000	0.000	0.000	0.000
139	A	388	HIS	1	0.897	0.938	57.500	-5.521	-5.521	0.000	0.000	0.000	0.000
140	A	389	ASN	0	-0.028	-0.014	62.793	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	390	ASP	-1	-0.862	-0.888	63.696	5.016	5.016	0.000	0.000	0.000	0.000
142	A	391	VAL	0	-0.065	-0.040	66.807	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	392	VAL	0	-0.052	-0.024	67.365	0.019	0.019	0.000	0.000	0.000	0.000
144	A	393	THR	0	-0.007	-0.012	70.760	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	394	TYR	0	0.008	-0.003	66.706	0.025	0.025	0.000	0.000	0.000	0.000
146	A	395	GLY	0	0.014	0.006	71.223	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	396	ALA	0	-0.016	-0.006	72.594	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	397	GLN	0	-0.037	-0.009	75.478	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	398	THR	0	-0.022	-0.010	78.666	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	399	VAL	0	0.008	0.003	80.675	0.012	0.012	0.000	0.000	0.000	0.000
151	A	400	ALA	0	0.002	0.001	83.586	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	401	ILE	0	0.010	0.007	84.709	0.011	0.011	0.000	0.000	0.000	0.000
153	A	402	GLY	0	0.001	0.002	88.285	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	403	LEU	0	-0.004	0.010	90.445	0.012	0.012	0.000	0.000	0.000	0.000
155	A	404	SER	0	0.008	0.003	93.709	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	405	SER	0	0.085	0.019	96.556	0.033	0.033	0.000	0.000	0.000	0.000
157	A	406	GLY	0	0.012	0.017	98.390	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	407	GLY	0	-0.017	-0.001	99.841	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	408	ALA	0	-0.008	-0.012	99.025	0.035	0.035	0.000	0.000	0.000	0.000
160	A	409	PRO	0	-0.020	-0.018	94.460	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	410	GLN	0	-0.018	0.004	95.901	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	411	TYR	0	-0.015	-0.014	90.221	0.032	0.032	0.000	0.000	0.000	0.000
163	A	412	MET	0	0.006	0.027	90.775	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	413	SER	0	-0.021	-0.014	87.561	0.046	0.046	0.000	0.000	0.000	0.000
165	A	414	LYS	1	0.845	0.930	85.618	-3.711	-3.711	0.000	0.000	0.000	0.000
166	A	415	ASN	0	-0.001	-0.004	80.553	0.058	0.058	0.000	0.000	0.000	0.000
167	A	416	LEU	0	0.026	0.010	77.094	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	417	TRP	0	-0.010	0.002	74.779	0.018	0.018	0.000	0.000	0.000	0.000
169	A	418	VAL	0	0.000	0.001	69.616	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	419	GLU	-1	-0.839	-0.902	72.560	4.280	4.280	0.000	0.000	0.000	0.000
171	A	420	GLN	0	0.003	0.004	68.944	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	421	TRP	0	-0.011	-0.001	63.113	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	422	GLN	0	0.026	0.001	67.342	0.067	0.067	0.000	0.000	0.000	0.000
174	A	423	ASP	-1	-0.891	-0.943	65.756	4.806	4.806	0.000	0.000	0.000	0.000
175	A	424	GLY	0	0.017	-0.007	66.384	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	425	VAL	0	-0.052	-0.020	67.196	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	426	LEU	0	-0.012	0.003	68.749	0.028	0.028	0.000	0.000	0.000	0.000
178	A	427	ARG	1	0.816	0.895	71.190	-4.430	-4.430	0.000	0.000	0.000	0.000
179	A	428	LEU	0	-0.007	-0.012	73.267	0.045	0.045	0.000	0.000	0.000	0.000
180	A	429	ARG	1	0.851	0.922	76.122	-4.066	-4.066	0.000	0.000	0.000	0.000
181	A	430	VAL	0	-0.001	-0.018	78.813	0.003	0.003	0.000	0.000	0.000	0.000
182	A	431	GLU	-1	-0.835	-0.918	82.108	3.898	3.898	0.000	0.000	0.000	0.000
183	A	432	GLY	0	0.037	0.031	84.810	0.017	0.017	0.000	0.000	0.000	0.000
184	A	433	GLY	0	0.030	-0.004	87.243	0.000	0.000	0.000	0.000	0.000	0.000
185	A	434	GLY	0	-0.048	-0.001	89.784	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	435	SER	0	-0.005	-0.036	91.989	0.035	0.035	0.000	0.000	0.000	0.000
187	A	436	ILE	0	-0.001	0.003	94.128	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	437	THR	0	-0.004	-0.002	96.244	0.038	0.038	0.000	0.000	0.000	0.000
189	A	438	HIS	0	-0.061	-0.015	92.520	0.020	0.020	0.000	0.000	0.000	0.000
190	A	439	SER	0	0.005	-0.015	95.422	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	440	ASN	0	-0.034	-0.013	92.550	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	441	SER	0	0.035	-0.010	88.837	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	442	LYS	1	0.826	0.900	88.892	-3.545	-3.545	0.000	0.000	0.000	0.000
194	A	443	TRP	0	0.041	0.006	82.277	0.017	0.017	0.000	0.000	0.000	0.000
195	A	444	PRO	0	0.011	0.012	82.989	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	445	ALA	0	0.014	-0.001	79.523	0.029	0.029	0.000	0.000	0.000	0.000
197	A	446	MET	0	-0.057	-0.017	77.832	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	447	THR	0	0.041	0.018	72.074	0.020	0.020	0.000	0.000	0.000	0.000
199	A	448	VAL	0	-0.017	0.003	71.083	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	449	SER	0	0.020	-0.019	68.137	0.024	0.024	0.000	0.000	0.000	0.000
201	A	450	TYR	0	-0.084	-0.066	64.922	-0.078	-0.078	0.000	0.000	0.000	0.000
202	A	451	PRO	0	0.003	0.012	61.558	0.039	0.039	0.000	0.000	0.000	0.000
203	A	452	ARG	1	0.865	0.917	56.509	-5.582	-5.582	0.000	0.000	0.000	0.000
204	A	453	SER	0	-0.050	-0.042	58.013	0.119	0.119	0.000	0.000	0.000	0.000
205	A	454	PHE	0	-0.038	-0.016	52.332	0.038	0.038	0.000	0.000	0.000	0.000
206	A	455	THR	0	-0.007	-0.001	48.631	0.064	0.064	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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