FMO DATABASE

FMODB ID: G5RV1

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	OptAll
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	-1850447.554446
FMO2-HF: Nuclear repulsion	1772035.586584
FMO2-HF: Total energy	-78411.967863
FMO2-MP2: Total energy	-78640.615628

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.
-63.091	-62.718	12.57	-7.378	-5.565	0.079

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 : -0.819 / q_NPA : -0.901

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	0.033	0.027	3.846	-3.282	-1.039	-0.007	-1.056	-1.180	0.005
4	A	253	TYR	0	-0.027	-0.038	1.691	-35.303	-37.290	12.578	-6.315	-4.276	0.074
5	A	254	VAL	0	-0.023	-0.010	8.081	-1.641	-1.641	0.000	0.000	0.000	0.000
6	A	255	ALA	0	0.040	0.009	11.900	-0.292	-0.292	0.000	0.000	0.000	0.000
7	A	256	SER	0	-0.032	-0.016	13.228	-0.725	-0.725	0.000	0.000	0.000	0.000
8	A	257	ALA	0	-0.045	-0.007	12.391	-1.384	-1.384	0.000	0.000	0.000	0.000
9	A	258	VAL	0	0.016	0.013	12.347	2.096	2.096	0.000	0.000	0.000	0.000
10	A	259	THR	0	0.030	0.024	10.349	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	260	PRO	0	0.015	-0.002	12.813	-1.423	-1.423	0.000	0.000	0.000	0.000
12	A	261	LEU	0	-0.038	-0.009	12.078	1.401	1.401	0.000	0.000	0.000	0.000
13	A	262	ARG	1	0.843	0.898	4.586	-44.022	-43.905	-0.001	-0.007	-0.109	0.000
14	A	263	LEU	0	0.040	0.020	10.149	-1.563	-1.563	0.000	0.000	0.000	0.000
15	A	264	ASN	0	0.025	0.027	6.687	-1.481	-1.481	0.000	0.000	0.000	0.000
16	A	265	SER	0	-0.013	-0.032	8.800	-4.343	-4.343	0.000	0.000	0.000	0.000
17	A	266	SER	0	-0.041	-0.018	10.313	-3.316	-3.316	0.000	0.000	0.000	0.000
18	A	267	THR	0	-0.002	-0.026	10.562	-1.886	-1.886	0.000	0.000	0.000	0.000
19	A	268	LYS	1	0.900	0.959	12.077	-22.043	-22.043	0.000	0.000	0.000	0.000
20	A	269	VAL	0	0.028	0.025	11.505	-1.587	-1.587	0.000	0.000	0.000	0.000
21	A	270	LEU	0	-0.021	-0.008	11.514	2.277	2.277	0.000	0.000	0.000	0.000
22	A	271	ASP	-1	-0.817	-0.888	9.352	31.619	31.619	0.000	0.000	0.000	0.000
23	A	272	MET	0	-0.017	-0.016	12.243	-0.258	-0.258	0.000	0.000	0.000	0.000
24	A	273	LEU	0	-0.024	0.002	7.111	0.131	0.131	0.000	0.000	0.000	0.000
25	A	274	ILE	0	0.015	-0.007	11.254	-1.765	-1.765	0.000	0.000	0.000	0.000
26	A	275	ASP	-1	-0.770	-0.853	13.875	18.182	18.182	0.000	0.000	0.000	0.000
27	A	276	SER	0	0.026	0.011	15.473	-0.744	-0.744	0.000	0.000	0.000	0.000
28	A	277	SER	0	-0.131	-0.090	17.354	-1.226	-1.226	0.000	0.000	0.000	0.000
29	A	278	THR	0	0.009	0.002	19.684	-0.939	-0.939	0.000	0.000	0.000	0.000
30	A	279	LEU	0	-0.030	-0.023	18.755	-0.607	-0.607	0.000	0.000	0.000	0.000
31	A	280	GLU	-1	-0.809	-0.891	19.592	13.630	13.630	0.000	0.000	0.000	0.000
32	A	281	ILE	0	-0.021	-0.017	17.067	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	282	ASN	0	0.014	0.005	21.409	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	283	SER	0	0.039	0.010	24.005	0.283	0.283	0.000	0.000	0.000	0.000
35	A	284	SER	0	-0.060	-0.024	26.043	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	285	GLY	0	0.006	0.005	22.515	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	286	GLN	0	-0.015	-0.003	22.202	0.432	0.432	0.000	0.000	0.000	0.000
38	A	287	LEU	0	0.017	0.012	19.016	0.069	0.069	0.000	0.000	0.000	0.000
39	A	288	THR	0	-0.018	-0.012	22.178	-0.781	-0.781	0.000	0.000	0.000	0.000
40	A	289	VAL	0	0.006	0.008	22.996	0.621	0.621	0.000	0.000	0.000	0.000
41	A	290	ARG	1	0.798	0.894	21.057	-14.207	-14.207	0.000	0.000	0.000	0.000
42	A	291	SER	0	-0.016	-0.011	25.580	-0.230	-0.230	0.000	0.000	0.000	0.000
43	A	292	THR	0	-0.001	0.004	28.001	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	293	SER	0	-0.001	0.001	29.897	-0.346	-0.346	0.000	0.000	0.000	0.000
45	A	294	PRO	0	0.005	0.010	33.255	0.106	0.106	0.000	0.000	0.000	0.000
46	A	295	ASN	0	0.033	0.008	34.214	-0.360	-0.360	0.000	0.000	0.000	0.000
47	A	296	LEU	0	-0.003	0.014	37.032	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	297	ARG	1	0.855	0.909	37.366	-7.979	-7.979	0.000	0.000	0.000	0.000
49	A	298	TYR	0	0.051	0.041	43.538	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	299	PRO	0	0.063	0.032	47.293	0.029	0.029	0.000	0.000	0.000	0.000
51	A	300	ILE	0	-0.048	-0.023	43.859	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	301	ALA	0	-0.026	-0.027	44.613	0.072	0.072	0.000	0.000	0.000	0.000
53	A	302	ASP	-1	-0.804	-0.894	42.626	7.366	7.366	0.000	0.000	0.000	0.000
54	A	303	VAL	0	-0.067	-0.033	44.484	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	304	SER	0	-0.049	-0.028	46.069	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	305	GLY	0	-0.017	-0.010	42.030	0.023	0.023	0.000	0.000	0.000	0.000
57	A	306	GLY	0	0.005	-0.001	41.749	0.161	0.161	0.000	0.000	0.000	0.000
58	A	307	ILE	0	-0.039	-0.017	39.306	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	308	GLY	0	0.033	0.016	43.605	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	309	MET	0	-0.026	-0.005	46.959	0.035	0.035	0.000	0.000	0.000	0.000
61	A	310	SER	0	0.022	0.010	49.481	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	311	PRO	0	0.053	0.014	50.779	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	312	ASN	0	0.028	0.001	52.847	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	313	TYR	0	-0.113	-0.067	52.840	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	314	ARG	1	0.991	0.990	54.054	-5.830	-5.830	0.000	0.000	0.000	0.000
66	A	315	PHE	0	-0.038	-0.018	57.058	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	316	ARG	1	0.837	0.923	56.296	-5.512	-5.512	0.000	0.000	0.000	0.000
68	A	317	GLN	0	-0.022	-0.016	60.473	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	318	SER	0	-0.041	-0.026	63.347	0.035	0.035	0.000	0.000	0.000	0.000
70	A	319	MET	0	0.019	0.012	65.573	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	320	TRP	0	-0.047	-0.015	68.303	0.040	0.040	0.000	0.000	0.000	0.000
72	A	321	ILE	0	-0.019	-0.018	70.717	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	322	GLY	0	0.039	0.021	73.713	0.017	0.017	0.000	0.000	0.000	0.000
74	A	323	ILE	0	-0.047	-0.019	74.705	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	324	VAL	0	0.062	0.044	76.159	0.051	0.051	0.000	0.000	0.000	0.000
76	A	325	SER	0	-0.034	-0.038	78.154	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	326	TYR	0	0.060	0.038	79.705	0.025	0.025	0.000	0.000	0.000	0.000
78	A	327	SER	0	-0.009	-0.002	81.802	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	328	GLY	0	0.075	0.027	83.450	0.033	0.033	0.000	0.000	0.000	0.000
80	A	329	SER	0	-0.021	-0.014	86.083	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	330	GLY	0	0.013	0.011	87.623	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	331	LEU	0	-0.034	0.000	88.805	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	332	ASN	0	0.048	0.024	83.877	0.079	0.079	0.000	0.000	0.000	0.000
84	A	333	TRP	0	-0.045	-0.018	84.135	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	334	ARG	1	0.881	0.917	81.114	-3.838	-3.838	0.000	0.000	0.000	0.000
86	A	335	VAL	0	0.015	0.017	81.546	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	336	GLN	0	-0.031	-0.005	77.844	0.035	0.035	0.000	0.000	0.000	0.000
88	A	337	VAL	0	-0.012	-0.004	76.860	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	338	ASN	0	0.004	-0.003	75.207	0.029	0.029	0.000	0.000	0.000	0.000
90	A	339	SER	0	0.017	-0.003	72.337	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	340	ASP	-1	-0.854	-0.910	69.815	4.591	4.591	0.000	0.000	0.000	0.000
92	A	341	ILE	0	-0.032	-0.018	65.127	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	342	PHE	0	0.000	-0.005	64.714	0.049	0.049	0.000	0.000	0.000	0.000
94	A	343	ILE	0	-0.028	-0.024	58.995	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	344	VAL	0	-0.026	-0.014	60.451	0.027	0.027	0.000	0.000	0.000	0.000
96	A	345	ASP	-1	-0.823	-0.923	56.971	5.555	5.555	0.000	0.000	0.000	0.000
97	A	346	ASP	-1	-0.880	-0.908	55.048	5.823	5.823	0.000	0.000	0.000	0.000
98	A	347	TYR	0	-0.051	-0.020	58.154	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	348	ILE	0	-0.019	0.002	61.983	0.029	0.029	0.000	0.000	0.000	0.000
100	A	349	HIS	0	0.025	0.018	63.968	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	350	ILE	0	0.011	0.009	67.504	0.025	0.025	0.000	0.000	0.000	0.000
102	A	351	CYS	0	-0.034	-0.020	70.196	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	352	LEU	0	0.015	0.009	73.140	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	353	PRO	0	0.033	0.016	76.122	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	354	ALA	0	-0.007	-0.007	79.100	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	355	PHE	0	-0.052	-0.024	80.138	0.003	0.003	0.000	0.000	0.000	0.000
107	A	356	ASP	-1	-0.789	-0.876	84.297	3.564	3.564	0.000	0.000	0.000	0.000
108	A	357	GLY	0	0.039	0.018	86.248	0.043	0.043	0.000	0.000	0.000	0.000
109	A	358	PHE	0	-0.017	-0.008	87.683	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	359	SER	0	0.003	-0.004	89.686	0.020	0.020	0.000	0.000	0.000	0.000
111	A	360	ILE	0	-0.045	-0.012	86.692	0.041	0.041	0.000	0.000	0.000	0.000
112	A	361	ALA	0	0.028	0.011	87.850	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	362	ASP	-1	-0.828	-0.906	88.227	3.597	3.597	0.000	0.000	0.000	0.000
114	A	363	GLY	0	0.043	-0.009	85.328	0.028	0.028	0.000	0.000	0.000	0.000
115	A	364	GLY	0	-0.055	-0.020	83.380	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	365	ASP	-1	-0.863	-0.913	78.564	4.102	4.102	0.000	0.000	0.000	0.000
117	A	366	LEU	0	-0.016	-0.005	78.446	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	367	SER	0	-0.019	-0.016	75.240	0.066	0.066	0.000	0.000	0.000	0.000
119	A	368	LEU	0	-0.007	-0.001	72.103	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	369	ASN	0	0.035	0.013	71.508	0.115	0.115	0.000	0.000	0.000	0.000
121	A	370	PHE	0	0.057	0.023	67.055	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	371	VAL	0	0.022	0.035	67.083	0.089	0.089	0.000	0.000	0.000	0.000
123	A	372	THR	0	-0.062	-0.043	68.280	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	373	GLY	0	0.067	0.031	70.172	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	374	LEU	0	-0.045	0.000	63.903	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	375	LEU	0	0.006	0.007	66.288	0.023	0.023	0.000	0.000	0.000	0.000
127	A	376	PRO	0	0.013	0.021	61.327	0.063	0.063	0.000	0.000	0.000	0.000
128	A	377	PRO	0	-0.021	-0.023	57.798	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	378	LEU	0	-0.028	-0.003	59.108	0.076	0.076	0.000	0.000	0.000	0.000
130	A	379	LEU	0	0.038	0.020	57.204	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	380	THR	0	0.027	-0.003	61.116	0.018	0.018	0.000	0.000	0.000	0.000
132	A	381	GLY	0	0.023	0.021	59.375	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	382	ASP	-1	-0.823	-0.893	58.244	5.542	5.542	0.000	0.000	0.000	0.000
134	A	383	THR	0	-0.020	-0.025	60.223	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	384	GLU	-1	-0.834	-0.869	59.116	5.297	5.297	0.000	0.000	0.000	0.000
136	A	385	PRO	0	0.008	-0.003	61.432	0.070	0.070	0.000	0.000	0.000	0.000
137	A	386	ALA	0	-0.016	-0.015	59.223	0.053	0.053	0.000	0.000	0.000	0.000
138	A	387	PHE	0	-0.039	-0.020	59.948	0.055	0.055	0.000	0.000	0.000	0.000
139	A	388	HIS	1	0.886	0.946	57.952	-5.442	-5.442	0.000	0.000	0.000	0.000
140	A	389	ASN	0	-0.036	-0.011	62.537	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	390	ASP	-1	-0.821	-0.899	62.991	5.028	5.028	0.000	0.000	0.000	0.000
142	A	391	VAL	0	-0.043	-0.023	66.316	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	392	VAL	0	-0.064	-0.029	67.177	0.019	0.019	0.000	0.000	0.000	0.000
144	A	393	THR	0	-0.005	-0.013	70.591	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	394	TYR	0	0.020	0.012	66.351	0.016	0.016	0.000	0.000	0.000	0.000
146	A	395	GLY	0	0.016	-0.002	70.778	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	396	ALA	0	-0.034	-0.012	72.078	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	397	GLN	0	-0.034	-0.009	74.974	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	398	THR	0	-0.024	-0.013	78.243	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	399	VAL	0	0.000	-0.002	80.412	0.007	0.007	0.000	0.000	0.000	0.000
151	A	400	ALA	0	0.002	0.005	83.301	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	401	ILE	0	0.015	0.000	84.335	0.016	0.016	0.000	0.000	0.000	0.000
153	A	402	GLY	0	0.014	-0.002	87.905	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	403	LEU	0	-0.011	0.006	89.900	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	404	SER	0	-0.005	-0.007	93.047	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	405	SER	0	0.071	0.022	96.039	0.026	0.026	0.000	0.000	0.000	0.000
157	A	406	GLY	0	0.006	0.019	97.752	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	407	GLY	0	-0.013	-0.009	99.270	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	408	ALA	0	-0.009	-0.015	98.457	0.035	0.035	0.000	0.000	0.000	0.000
160	A	409	PRO	0	-0.033	-0.014	93.539	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	410	GLN	0	-0.014	-0.002	95.269	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	411	TYR	0	-0.012	-0.015	89.587	0.030	0.030	0.000	0.000	0.000	0.000
163	A	412	MET	0	0.003	0.027	90.718	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	413	SER	0	-0.013	-0.007	87.217	0.049	0.049	0.000	0.000	0.000	0.000
165	A	414	LYS	1	0.782	0.895	85.290	-3.693	-3.693	0.000	0.000	0.000	0.000
166	A	415	ASN	0	-0.001	-0.003	79.918	0.058	0.058	0.000	0.000	0.000	0.000
167	A	416	LEU	0	0.020	0.014	76.485	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	417	TRP	0	-0.027	-0.014	74.557	0.020	0.020	0.000	0.000	0.000	0.000
169	A	418	VAL	0	0.005	0.002	69.215	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	419	GLU	-1	-0.834	-0.895	72.083	4.265	4.265	0.000	0.000	0.000	0.000
171	A	420	GLN	0	0.021	0.007	68.730	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	421	TRP	0	-0.013	-0.006	62.725	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	422	GLN	0	-0.016	-0.031	66.820	0.043	0.043	0.000	0.000	0.000	0.000
174	A	423	ASP	-1	-0.869	-0.923	65.773	4.719	4.719	0.000	0.000	0.000	0.000
175	A	424	GLY	0	0.012	-0.002	66.022	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	425	VAL	0	-0.060	-0.031	66.811	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	426	LEU	0	-0.003	0.009	68.358	0.031	0.031	0.000	0.000	0.000	0.000
178	A	427	ARG	1	0.810	0.885	70.740	-4.406	-4.406	0.000	0.000	0.000	0.000
179	A	428	LEU	0	-0.001	-0.014	72.714	0.051	0.051	0.000	0.000	0.000	0.000
180	A	429	ARG	1	0.839	0.917	75.714	-4.060	-4.060	0.000	0.000	0.000	0.000
181	A	430	VAL	0	-0.005	-0.026	78.386	0.009	0.009	0.000	0.000	0.000	0.000
182	A	431	GLU	-1	-0.856	-0.905	81.649	3.874	3.874	0.000	0.000	0.000	0.000
183	A	432	GLY	0	0.044	0.032	84.356	0.021	0.021	0.000	0.000	0.000	0.000
184	A	433	GLY	0	0.006	-0.004	86.955	0.002	0.002	0.000	0.000	0.000	0.000
185	A	434	GLY	0	-0.010	0.014	89.537	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	435	SER	0	-0.030	-0.052	91.452	0.047	0.047	0.000	0.000	0.000	0.000
187	A	436	ILE	0	-0.002	0.004	93.753	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	437	THR	0	0.000	-0.002	96.169	0.034	0.034	0.000	0.000	0.000	0.000
189	A	438	HIS	0	-0.039	-0.006	92.135	0.018	0.018	0.000	0.000	0.000	0.000
190	A	439	SER	0	0.019	0.006	95.498	0.001	0.001	0.000	0.000	0.000	0.000
191	A	440	ASN	0	-0.036	-0.014	91.821	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	441	SER	0	0.017	-0.007	88.413	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	442	LYS	1	0.795	0.884	88.462	-3.524	-3.524	0.000	0.000	0.000	0.000
194	A	443	TRP	0	0.044	0.009	82.005	0.015	0.015	0.000	0.000	0.000	0.000
195	A	444	PRO	0	0.021	0.013	82.488	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	445	ALA	0	0.007	-0.007	78.889	0.026	0.026	0.000	0.000	0.000	0.000
197	A	446	MET	0	-0.055	-0.022	77.384	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	447	THR	0	0.023	0.016	71.525	0.026	0.026	0.000	0.000	0.000	0.000
199	A	448	VAL	0	-0.008	0.008	70.946	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	449	SER	0	0.029	-0.016	67.557	0.022	0.022	0.000	0.000	0.000	0.000
201	A	450	TYR	0	-0.087	-0.063	64.434	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	451	PRO	0	0.004	0.019	61.066	0.045	0.045	0.000	0.000	0.000	0.000
203	A	452	ARG	1	0.871	0.924	55.835	-5.596	-5.596	0.000	0.000	0.000	0.000
204	A	453	SER	0	-0.043	-0.045	57.754	0.112	0.112	0.000	0.000	0.000	0.000
205	A	454	PHE	0	-0.032	-0.026	52.203	0.049	0.049	0.000	0.000	0.000	0.000
206	A	455	THR	0	-0.014	0.003	48.060	0.065	0.065	0.000	0.000	0.000	0.000

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