FMO DATABASE

FMODB ID: K9KZ3

Calculation Name: 5T1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JKD8

Base Structure: X-ray

Registration Date: 2023-06-22

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2117564.257688
FMO2-HF: Nuclear repulsion	2039962.932454
FMO2-HF: Total energy	-77601.325235
FMO2-MP2: Total energy	-77827.046227

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:136:LYS)

Summations of interaction energy for fragment #1(A:136:LYS)

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.
44.009	47.819	2.872	-2.5	-4.182	-0.011

Interaction energy analysis for fragmet #1(A:136:LYS)

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 : 0.970

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	138	ARG	1	0.969	0.997	3.147	31.091	34.083	0.028	-1.374	-1.646	0.004
4	A	139	VAL	0	0.026	0.017	5.800	2.618	2.618	0.000	0.000	0.000	0.000
5	A	140	ALA	0	-0.002	0.019	9.348	0.408	0.408	0.000	0.000	0.000	0.000
6	A	141	LEU	0	0.061	0.001	11.826	0.349	0.349	0.000	0.000	0.000	0.000
7	A	142	SER	0	0.038	0.027	15.608	0.574	0.574	0.000	0.000	0.000	0.000
8	A	143	ASN	0	0.022	-0.009	18.242	0.238	0.238	0.000	0.000	0.000	0.000
9	A	144	HIS	0	0.015	0.021	17.310	0.708	0.708	0.000	0.000	0.000	0.000
10	A	145	LEU	0	0.082	0.022	20.167	0.268	0.268	0.000	0.000	0.000	0.000
11	A	146	LEU	0	-0.019	-0.020	23.370	0.330	0.330	0.000	0.000	0.000	0.000
12	A	147	TRP	0	0.036	0.013	21.240	0.529	0.529	0.000	0.000	0.000	0.000
13	A	148	SER	0	0.024	0.015	22.501	0.121	0.121	0.000	0.000	0.000	0.000
14	A	149	LYS	1	0.912	0.960	24.992	10.466	10.466	0.000	0.000	0.000	0.000
15	A	150	PHE	0	-0.012	-0.018	27.662	0.339	0.339	0.000	0.000	0.000	0.000
16	A	151	ASN	0	-0.016	0.010	25.057	0.344	0.344	0.000	0.000	0.000	0.000
17	A	152	GLN	0	0.007	-0.004	27.726	0.352	0.352	0.000	0.000	0.000	0.000
18	A	153	HIS	1	0.806	0.906	29.974	9.514	9.514	0.000	0.000	0.000	0.000
19	A	154	GLN	0	-0.019	-0.010	30.780	0.484	0.484	0.000	0.000	0.000	0.000
20	A	155	THR	0	0.067	0.030	27.517	0.324	0.324	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.750	-0.884	30.646	-8.614	-8.614	0.000	0.000	0.000	0.000
22	A	157	MET	0	-0.030	0.011	27.377	0.162	0.162	0.000	0.000	0.000	0.000
23	A	158	ILE	0	0.005	0.019	32.352	0.101	0.101	0.000	0.000	0.000	0.000
24	A	159	ILE	0	0.006	0.003	33.188	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	160	THR	0	-0.018	-0.034	35.669	0.350	0.350	0.000	0.000	0.000	0.000
26	A	161	LYS	1	1.010	1.068	37.589	7.065	7.065	0.000	0.000	0.000	0.000
27	A	162	GLN	0	0.037	0.029	38.360	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	163	GLY	0	0.046	0.010	35.420	-0.170	-0.170	0.000	0.000	0.000	0.000
29	A	164	ARG	1	0.869	0.930	33.942	8.433	8.433	0.000	0.000	0.000	0.000
30	A	165	ARG	1	0.989	1.003	29.556	9.341	9.341	0.000	0.000	0.000	0.000
31	A	166	MET	0	-0.030	-0.001	24.222	0.128	0.128	0.000	0.000	0.000	0.000
32	A	167	PHE	0	-0.041	0.006	28.301	0.029	0.029	0.000	0.000	0.000	0.000
33	A	168	PRO	0	0.036	0.021	25.489	0.283	0.283	0.000	0.000	0.000	0.000
34	A	169	PHE	0	0.019	-0.007	23.770	-0.311	-0.311	0.000	0.000	0.000	0.000
35	A	170	LEU	0	0.049	0.051	18.671	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.055	-0.073	19.050	0.261	0.261	0.000	0.000	0.000	0.000
37	A	172	PHE	0	-0.078	-0.013	13.837	0.192	0.192	0.000	0.000	0.000	0.000
38	A	173	THR	0	0.064	0.034	11.358	0.786	0.786	0.000	0.000	0.000	0.000
39	A	174	VAL	0	0.022	0.013	8.061	-1.014	-1.014	0.000	0.000	0.000	0.000
40	A	175	ALA	0	0.036	0.011	6.039	1.494	1.494	0.000	0.000	0.000	0.000
41	A	176	GLY	0	-0.070	-0.045	2.422	-2.312	-2.671	2.644	-1.462	-0.824	0.004
42	A	177	LEU	0	-0.029	0.015	2.833	-9.079	-8.011	0.201	0.340	-1.608	-0.019
43	A	178	GLU	-1	-0.875	-0.947	5.555	-29.514	-29.514	0.000	0.000	0.000	0.000
44	A	179	PRO	0	-0.025	-0.024	8.290	0.878	0.878	0.000	0.000	0.000	0.000
45	A	180	THR	0	0.056	0.006	11.668	0.646	0.646	0.000	0.000	0.000	0.000
46	A	181	SER	0	0.050	0.060	9.644	1.310	1.310	0.000	0.000	0.000	0.000
47	A	182	HIS	0	0.018	0.000	12.194	0.654	0.654	0.000	0.000	0.000	0.000
48	A	183	TYR	0	0.016	0.009	7.466	-0.807	-0.807	0.000	0.000	0.000	0.000
49	A	184	ARG	1	0.952	0.970	12.677	17.023	17.023	0.000	0.000	0.000	0.000
50	A	185	MET	0	-0.007	0.010	10.862	-0.907	-0.907	0.000	0.000	0.000	0.000
51	A	186	PHE	0	0.012	-0.001	15.650	1.441	1.441	0.000	0.000	0.000	0.000
52	A	187	VAL	0	-0.033	-0.012	17.255	-1.040	-1.040	0.000	0.000	0.000	0.000
53	A	188	ASP	-1	-0.770	-0.874	19.338	-15.283	-15.283	0.000	0.000	0.000	0.000
54	A	189	VAL	0	0.006	0.008	20.677	-0.437	-0.437	0.000	0.000	0.000	0.000
55	A	190	VAL	0	0.014	0.010	20.489	0.468	0.468	0.000	0.000	0.000	0.000
56	A	191	LEU	0	-0.045	-0.024	23.291	0.129	0.129	0.000	0.000	0.000	0.000
57	A	192	VAL	0	-0.060	-0.027	24.367	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	193	ASP	-1	-0.832	-0.931	25.922	-11.111	-11.111	0.000	0.000	0.000	0.000
59	A	194	GLN	0	-0.037	-0.027	28.549	0.349	0.349	0.000	0.000	0.000	0.000
60	A	195	HIS	0	-0.020	0.013	32.106	0.339	0.339	0.000	0.000	0.000	0.000
61	A	196	HIS	0	0.024	0.023	34.246	-0.293	-0.293	0.000	0.000	0.000	0.000
62	A	197	TRP	0	-0.030	-0.033	32.260	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	198	ARG	1	0.912	0.915	37.440	7.488	7.488	0.000	0.000	0.000	0.000
64	A	199	TYR	0	0.014	0.014	38.393	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	200	GLN	0	0.091	0.041	41.205	0.040	0.040	0.000	0.000	0.000	0.000
66	A	201	SER	0	-0.009	-0.019	42.591	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	202	GLY	0	0.049	0.049	41.902	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	203	LYS	1	0.950	0.967	38.072	7.934	7.934	0.000	0.000	0.000	0.000
69	A	204	TRP	0	-0.022	0.003	35.425	0.064	0.064	0.000	0.000	0.000	0.000
70	A	205	VAL	0	-0.036	-0.021	37.062	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	206	GLN	0	0.052	0.026	33.646	0.162	0.162	0.000	0.000	0.000	0.000
72	A	207	CYS	0	-0.062	-0.016	37.818	0.362	0.362	0.000	0.000	0.000	0.000
73	A	208	GLY	0	0.021	0.022	39.512	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	209	LYS	1	0.957	0.959	38.795	7.817	7.817	0.000	0.000	0.000	0.000
75	A	210	ALA	0	0.022	0.019	35.019	0.018	0.018	0.000	0.000	0.000	0.000
76	A	211	GLU	-1	-0.902	-0.950	35.802	-8.325	-8.325	0.000	0.000	0.000	0.000
77	A	212	GLY	0	0.000	0.001	33.260	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	213	SER	0	-0.105	-0.057	34.064	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	214	MET	0	-0.013	-0.016	27.952	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	215	PRO	0	0.058	0.024	25.751	0.189	0.189	0.000	0.000	0.000	0.000
81	A	216	GLY	0	-0.047	-0.017	26.489	-0.279	-0.279	0.000	0.000	0.000	0.000
82	A	217	ASN	0	0.074	0.012	22.126	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	218	ARG	1	0.870	0.938	25.737	10.922	10.922	0.000	0.000	0.000	0.000
84	A	219	LEU	0	0.053	0.025	21.582	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	220	TYR	0	-0.004	0.000	22.581	0.815	0.815	0.000	0.000	0.000	0.000
86	A	221	VAL	0	0.016	0.011	20.235	-0.787	-0.787	0.000	0.000	0.000	0.000
87	A	222	HIS	0	0.024	-0.003	18.059	0.832	0.832	0.000	0.000	0.000	0.000
88	A	223	PRO	0	-0.053	-0.038	21.041	0.038	0.038	0.000	0.000	0.000	0.000
89	A	224	ASP	-1	-0.870	-0.909	20.806	-11.889	-11.889	0.000	0.000	0.000	0.000
90	A	225	SER	0	-0.032	-0.002	18.297	-1.155	-1.155	0.000	0.000	0.000	0.000
91	A	226	PRO	0	-0.048	-0.039	17.227	0.496	0.496	0.000	0.000	0.000	0.000
92	A	227	ASN	0	0.052	0.016	16.408	0.436	0.436	0.000	0.000	0.000	0.000
93	A	228	THR	0	0.041	0.031	14.993	-1.146	-1.146	0.000	0.000	0.000	0.000
94	A	229	GLY	0	0.107	0.002	10.941	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	230	ALA	0	0.017	0.006	11.491	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	231	HIS	0	0.003	0.014	13.104	0.863	0.863	0.000	0.000	0.000	0.000
97	A	232	TRP	0	-0.079	-0.051	11.424	0.762	0.762	0.000	0.000	0.000	0.000
98	A	233	MET	0	-0.051	-0.039	8.471	-0.304	-0.304	0.000	0.000	0.000	0.000
99	A	234	ARG	1	0.815	0.942	11.801	14.677	14.677	0.000	0.000	0.000	0.000
100	A	235	GLN	0	-0.001	-0.003	15.556	0.640	0.640	0.000	0.000	0.000	0.000
101	A	236	GLU	-1	-0.949	-0.974	15.930	-12.725	-12.725	0.000	0.000	0.000	0.000
102	A	237	VAL	0	0.006	0.044	14.129	0.157	0.157	0.000	0.000	0.000	0.000
103	A	238	SER	0	0.015	-0.011	17.334	-0.163	-0.163	0.000	0.000	0.000	0.000
104	A	239	PHE	0	0.032	0.013	17.239	0.145	0.145	0.000	0.000	0.000	0.000
105	A	240	GLY	0	0.013	-0.006	22.401	0.358	0.358	0.000	0.000	0.000	0.000
106	A	241	LYS	1	0.900	0.931	25.649	10.489	10.489	0.000	0.000	0.000	0.000
107	A	242	LEU	0	0.023	0.039	23.584	0.393	0.393	0.000	0.000	0.000	0.000
108	A	243	LYS	1	0.901	0.946	27.142	9.406	9.406	0.000	0.000	0.000	0.000
109	A	244	LEU	0	0.004	-0.001	27.884	-0.214	-0.214	0.000	0.000	0.000	0.000
110	A	245	THR	0	-0.031	-0.065	31.797	0.409	0.409	0.000	0.000	0.000	0.000
111	A	246	ASN	0	0.021	0.010	34.600	-0.173	-0.173	0.000	0.000	0.000	0.000
112	A	247	ASN	0	0.045	0.016	37.183	0.201	0.201	0.000	0.000	0.000	0.000
113	A	248	LYS	1	0.967	0.974	34.291	8.833	8.833	0.000	0.000	0.000	0.000
114	A	249	GLY	0	0.042	0.028	36.867	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	250	ALA	0	-0.051	-0.031	35.761	0.191	0.191	0.000	0.000	0.000	0.000
116	A	251	SER	0	0.015	0.003	37.492	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	252	ASN	0	0.002	-0.003	38.609	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	253	ASN	0	-0.021	-0.003	33.417	-0.108	-0.108	0.000	0.000	0.000	0.000
119	A	254	VAL	0	0.091	0.049	34.611	0.105	0.105	0.000	0.000	0.000	0.000
120	A	255	THR	0	-0.034	-0.015	33.450	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	256	GLN	0	-0.001	0.020	25.295	0.089	0.089	0.000	0.000	0.000	0.000
122	A	257	MET	0	-0.027	-0.022	28.965	-0.232	-0.232	0.000	0.000	0.000	0.000
123	A	258	ILE	0	0.010	0.004	25.053	0.155	0.155	0.000	0.000	0.000	0.000
124	A	259	VAL	0	-0.069	-0.025	29.356	0.316	0.316	0.000	0.000	0.000	0.000
125	A	260	LEU	0	-0.030	-0.030	28.389	-0.214	-0.214	0.000	0.000	0.000	0.000
126	A	261	GLN	0	0.046	0.031	32.339	0.436	0.436	0.000	0.000	0.000	0.000
127	A	262	SER	0	0.016	0.004	34.114	-0.214	-0.214	0.000	0.000	0.000	0.000
128	A	263	LEU	0	0.012	0.015	36.089	0.005	0.005	0.000	0.000	0.000	0.000
129	A	264	HIS	1	0.869	0.914	31.957	9.197	9.197	0.000	0.000	0.000	0.000
130	A	265	LYS	1	0.978	1.003	27.940	10.675	10.675	0.000	0.000	0.000	0.000
131	A	266	TYR	0	0.006	0.017	26.441	0.044	0.044	0.000	0.000	0.000	0.000
132	A	267	GLN	0	0.068	0.002	20.007	-0.295	-0.295	0.000	0.000	0.000	0.000
133	A	268	PRO	0	-0.068	-0.009	20.971	-0.245	-0.245	0.000	0.000	0.000	0.000
134	A	269	ARG	1	0.886	0.921	16.317	16.393	16.393	0.000	0.000	0.000	0.000
135	A	270	LEU	0	0.008	0.011	12.812	0.883	0.883	0.000	0.000	0.000	0.000
136	A	271	HIS	1	0.823	0.918	12.818	17.284	17.284	0.000	0.000	0.000	0.000
137	A	272	ILE	0	0.004	0.005	7.341	1.618	1.618	0.000	0.000	0.000	0.000
138	A	273	VAL	0	0.026	0.033	10.300	-2.059	-2.059	0.000	0.000	0.000	0.000
139	A	274	GLU	-1	-0.848	-0.939	6.648	-36.478	-36.478	0.000	0.000	0.000	0.000
140	A	275	VAL	0	-0.070	-0.030	11.417	0.076	0.076	0.000	0.000	0.000	0.000
141	A	276	ASN	0	-0.006	-0.002	13.125	0.248	0.248	0.000	0.000	0.000	0.000
142	A	277	ASP	-1	-0.857	-0.921	14.664	-15.232	-15.232	0.000	0.000	0.000	0.000
143	A	278	GLY	0	0.016	-0.001	17.247	-0.435	-0.435	0.000	0.000	0.000	0.000
144	A	279	GLU	-1	-0.973	-0.999	18.605	-14.528	-14.528	0.000	0.000	0.000	0.000
145	A	280	PRO	0	-0.072	-0.026	19.650	0.440	0.440	0.000	0.000	0.000	0.000
146	A	281	GLU	-1	-0.880	-0.922	22.388	-12.468	-12.468	0.000	0.000	0.000	0.000
147	A	282	ALA	0	-0.018	-0.028	19.647	0.112	0.112	0.000	0.000	0.000	0.000
148	A	283	ALA	0	-0.060	-0.040	15.368	-1.188	-1.188	0.000	0.000	0.000	0.000
149	A	284	CYS	0	-0.032	0.023	15.482	0.613	0.613	0.000	0.000	0.000	0.000
150	A	285	SER	0	-0.020	-0.021	13.799	0.542	0.542	0.000	0.000	0.000	0.000
151	A	286	ALA	0	0.014	-0.016	11.031	-1.767	-1.767	0.000	0.000	0.000	0.000
152	A	287	SER	0	0.013	0.025	11.407	1.403	1.403	0.000	0.000	0.000	0.000
153	A	288	ASN	0	-0.044	-0.030	7.302	-1.771	-1.771	0.000	0.000	0.000	0.000
154	A	289	THR	0	0.004	0.008	9.025	3.084	3.084	0.000	0.000	0.000	0.000
155	A	290	HIS	0	0.020	0.015	4.734	0.433	0.542	-0.001	-0.004	-0.104	0.000
156	A	291	VAL	0	-0.045	-0.044	9.736	3.248	3.248	0.000	0.000	0.000	0.000
157	A	292	PHE	0	0.006	0.011	6.694	-1.087	-1.087	0.000	0.000	0.000	0.000
158	A	293	THR	0	-0.018	-0.020	12.210	1.791	1.791	0.000	0.000	0.000	0.000
159	A	294	PHE	0	0.019	0.014	13.554	-0.514	-0.514	0.000	0.000	0.000	0.000
160	A	295	GLN	0	0.089	0.072	17.548	0.383	0.383	0.000	0.000	0.000	0.000
161	A	296	GLU	-1	-0.931	-0.966	18.346	-15.317	-15.317	0.000	0.000	0.000	0.000
162	A	297	THR	0	-0.062	-0.065	20.500	0.206	0.206	0.000	0.000	0.000	0.000
163	A	298	GLN	0	-0.030	-0.019	23.060	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	299	PHE	0	-0.029	-0.029	25.044	0.288	0.288	0.000	0.000	0.000	0.000
165	A	300	ILE	0	0.032	0.029	28.543	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	301	ALA	0	-0.037	0.005	31.773	0.044	0.044	0.000	0.000	0.000	0.000
167	A	302	VAL	0	0.023	0.004	33.395	0.240	0.240	0.000	0.000	0.000	0.000
168	A	303	THR	0	0.009	-0.015	36.863	-0.158	-0.158	0.000	0.000	0.000	0.000
169	A	304	ALA	0	-0.004	-0.013	39.767	0.114	0.114	0.000	0.000	0.000	0.000
170	A	305	TYR	0	-0.052	-0.024	35.069	-0.199	-0.199	0.000	0.000	0.000	0.000
171	A	306	GLN	0	0.028	0.030	38.950	0.307	0.307	0.000	0.000	0.000	0.000
172	A	307	ASN	0	-0.011	-0.016	37.543	0.353	0.353	0.000	0.000	0.000	0.000
173	A	308	ALA	0	0.062	0.029	39.377	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	309	GLU	-1	-0.800	-0.881	35.846	-8.540	-8.540	0.000	0.000	0.000	0.000
175	A	310	ILE	0	0.020	0.023	32.666	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	311	THR	0	-0.005	-0.010	35.796	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	312	GLN	0	0.035	0.015	38.206	0.016	0.016	0.000	0.000	0.000	0.000
178	A	313	LEU	0	0.015	0.004	31.985	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	314	LYS	1	0.797	0.898	32.207	9.285	9.285	0.000	0.000	0.000	0.000
180	A	315	ILE	0	0.008	0.020	34.496	-0.102	-0.102	0.000	0.000	0.000	0.000
181	A	316	ASP	-1	-0.860	-0.952	34.296	-8.630	-8.630	0.000	0.000	0.000	0.000
182	A	317	ASN	0	-0.075	-0.052	30.668	-0.238	-0.238	0.000	0.000	0.000	0.000
183	A	318	ASN	0	-0.032	-0.008	31.784	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	319	PRO	0	0.027	0.003	31.770	0.273	0.273	0.000	0.000	0.000	0.000
185	A	320	PHE	0	-0.056	-0.030	32.264	0.120	0.120	0.000	0.000	0.000	0.000
186	A	321	ALA	0	-0.052	-0.031	37.052	0.198	0.198	0.000	0.000	0.000	0.000
187	A	322	LYS	1	0.897	0.955	35.803	8.277	8.277	0.000	0.000	0.000	0.000
188	A	323	GLY	0	0.003	0.021	40.454	0.124	0.124	0.000	0.000	0.000	0.000
189	A	324	PHE	0	-0.039	-0.017	42.514	0.120	0.120	0.000	0.000	0.000	0.000
190	A	325	ARG	1	0.912	0.933	38.403	7.575	7.575	0.000	0.000	0.000	0.000
191	A	326	GLU	-1	-0.939	-0.947	43.195	-6.343	-6.343	0.000	0.000	0.000	0.000
192	A	327	ASN	0	0.011	0.020	45.493	0.165	0.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:136:LYS)