FMO DATABASE

FMODB ID: 49QKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2115667.473225
FMO2-HF: Nuclear repulsion	2038063.951367
FMO2-HF: Total energy	-77603.521857
FMO2-MP2: Total energy	-77828.891681

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.
45.71	49.448	2.791	-2.376	-4.153	-0.012

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 : 0.930 / q_NPA : 0.964

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	0.964	0.994	3.163	33.272	36.196	0.026	-1.303	-1.647	0.002
4	A	139	VAL	0	0.038	0.020	5.812	2.366	2.487	-0.001	-0.007	-0.113	0.000
5	A	140	ALA	0	-0.002	0.020	9.348	0.457	0.457	0.000	0.000	0.000	0.000
6	A	141	LEU	0	0.039	0.001	11.884	0.371	0.371	0.000	0.000	0.000	0.000
7	A	142	SER	0	0.045	0.024	15.666	0.526	0.526	0.000	0.000	0.000	0.000
8	A	143	ASN	0	0.010	-0.018	18.299	0.215	0.215	0.000	0.000	0.000	0.000
9	A	144	HIS	0	0.034	0.033	17.040	0.734	0.734	0.000	0.000	0.000	0.000
10	A	145	LEU	0	0.070	0.023	20.224	0.227	0.227	0.000	0.000	0.000	0.000
11	A	146	LEU	0	-0.008	-0.018	23.425	0.330	0.330	0.000	0.000	0.000	0.000
12	A	147	TRP	0	0.037	0.017	21.578	0.483	0.483	0.000	0.000	0.000	0.000
13	A	148	SER	0	0.024	0.014	22.616	0.121	0.121	0.000	0.000	0.000	0.000
14	A	149	LYS	1	0.867	0.941	25.047	10.058	10.058	0.000	0.000	0.000	0.000
15	A	150	PHE	0	-0.020	-0.025	27.702	0.349	0.349	0.000	0.000	0.000	0.000
16	A	151	ASN	0	-0.015	0.011	24.975	0.326	0.326	0.000	0.000	0.000	0.000
17	A	152	GLN	0	0.013	-0.005	27.781	0.404	0.404	0.000	0.000	0.000	0.000
18	A	153	HIS	1	0.808	0.912	30.026	9.341	9.341	0.000	0.000	0.000	0.000
19	A	154	GLN	0	0.000	-0.003	30.956	0.444	0.444	0.000	0.000	0.000	0.000
20	A	155	THR	0	0.063	0.037	27.525	0.313	0.313	0.000	0.000	0.000	0.000
21	A	156	GLU	-1	-0.752	-0.889	30.691	-8.486	-8.486	0.000	0.000	0.000	0.000
22	A	157	MET	0	-0.047	0.004	27.167	0.144	0.144	0.000	0.000	0.000	0.000
23	A	158	ILE	0	0.014	0.020	32.363	0.093	0.093	0.000	0.000	0.000	0.000
24	A	159	ILE	0	-0.002	0.003	33.267	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	160	THR	0	-0.056	-0.055	35.804	0.308	0.308	0.000	0.000	0.000	0.000
26	A	161	LYS	1	1.026	1.025	37.670	7.024	7.024	0.000	0.000	0.000	0.000
27	A	162	GLN	0	0.011	0.013	38.810	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	163	GLY	0	0.039	0.011	35.438	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	164	ARG	1	0.880	0.938	33.935	8.291	8.291	0.000	0.000	0.000	0.000
30	A	165	ARG	1	0.971	1.004	29.400	9.226	9.226	0.000	0.000	0.000	0.000
31	A	166	MET	0	-0.007	0.002	24.044	0.130	0.130	0.000	0.000	0.000	0.000
32	A	167	PHE	0	-0.030	0.001	28.323	0.010	0.010	0.000	0.000	0.000	0.000
33	A	168	PRO	0	0.054	0.031	25.392	0.302	0.302	0.000	0.000	0.000	0.000
34	A	169	PHE	0	0.009	-0.008	24.031	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	170	LEU	0	0.049	0.026	18.446	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	171	SER	0	-0.026	-0.034	19.075	0.260	0.260	0.000	0.000	0.000	0.000
37	A	172	PHE	0	-0.065	-0.025	13.240	0.282	0.282	0.000	0.000	0.000	0.000
38	A	173	THR	0	0.063	0.044	11.592	0.689	0.689	0.000	0.000	0.000	0.000
39	A	174	VAL	0	0.034	0.016	8.067	-0.944	-0.944	0.000	0.000	0.000	0.000
40	A	175	ALA	0	0.037	0.013	6.177	1.389	1.389	0.000	0.000	0.000	0.000
41	A	176	GLY	0	-0.065	-0.041	2.432	-2.137	-2.471	2.577	-1.427	-0.816	0.004
42	A	177	LEU	0	-0.025	0.009	2.838	-8.963	-7.936	0.189	0.361	-1.577	-0.018
43	A	178	GLU	-1	-0.814	-0.902	5.562	-28.001	-28.001	0.000	0.000	0.000	0.000
44	A	179	PRO	0	0.005	-0.012	8.288	0.981	0.981	0.000	0.000	0.000	0.000
45	A	180	THR	0	0.047	0.007	11.666	0.782	0.782	0.000	0.000	0.000	0.000
46	A	181	SER	0	0.006	0.029	9.920	1.454	1.454	0.000	0.000	0.000	0.000
47	A	182	HIS	0	0.010	-0.007	12.174	0.891	0.891	0.000	0.000	0.000	0.000
48	A	183	TYR	0	-0.012	0.002	7.651	-0.955	-0.955	0.000	0.000	0.000	0.000
49	A	184	ARG	1	0.965	0.966	12.980	16.661	16.661	0.000	0.000	0.000	0.000
50	A	185	MET	0	-0.010	0.019	11.199	-0.843	-0.843	0.000	0.000	0.000	0.000
51	A	186	PHE	0	0.025	0.004	15.866	1.391	1.391	0.000	0.000	0.000	0.000
52	A	187	VAL	0	-0.035	-0.016	17.266	-0.946	-0.946	0.000	0.000	0.000	0.000
53	A	188	ASP	-1	-0.800	-0.878	19.432	-14.963	-14.963	0.000	0.000	0.000	0.000
54	A	189	VAL	0	-0.013	-0.001	20.969	-0.420	-0.420	0.000	0.000	0.000	0.000
55	A	190	VAL	0	0.029	0.024	21.030	0.450	0.450	0.000	0.000	0.000	0.000
56	A	191	LEU	0	-0.030	-0.021	23.848	0.120	0.120	0.000	0.000	0.000	0.000
57	A	192	VAL	0	-0.056	-0.025	24.571	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	193	ASP	-1	-0.841	-0.926	26.505	-10.477	-10.477	0.000	0.000	0.000	0.000
59	A	194	GLN	0	-0.019	-0.037	29.002	0.283	0.283	0.000	0.000	0.000	0.000
60	A	195	HIS	0	-0.040	0.007	32.682	0.437	0.437	0.000	0.000	0.000	0.000
61	A	196	HIS	0	0.029	0.023	34.828	-0.212	-0.212	0.000	0.000	0.000	0.000
62	A	197	TRP	0	-0.006	-0.021	32.834	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	198	ARG	1	0.936	0.942	38.021	7.339	7.339	0.000	0.000	0.000	0.000
64	A	199	TYR	0	0.048	0.028	38.781	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	200	GLN	0	0.045	0.024	41.774	0.073	0.073	0.000	0.000	0.000	0.000
66	A	201	SER	0	0.003	-0.011	43.155	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	202	GLY	0	0.049	0.041	42.208	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	203	LYS	1	0.937	0.965	37.947	7.953	7.953	0.000	0.000	0.000	0.000
69	A	204	TRP	0	-0.024	-0.002	36.030	0.055	0.055	0.000	0.000	0.000	0.000
70	A	205	VAL	0	-0.042	-0.023	37.634	-0.140	-0.140	0.000	0.000	0.000	0.000
71	A	206	GLN	0	0.051	0.032	34.007	0.158	0.158	0.000	0.000	0.000	0.000
72	A	207	CYS	0	-0.043	-0.021	38.402	0.362	0.362	0.000	0.000	0.000	0.000
73	A	208	GLY	0	-0.002	0.008	40.095	-0.160	-0.160	0.000	0.000	0.000	0.000
74	A	209	LYS	1	0.984	0.973	39.385	7.667	7.667	0.000	0.000	0.000	0.000
75	A	210	ALA	0	0.000	0.004	35.574	0.024	0.024	0.000	0.000	0.000	0.000
76	A	211	GLU	-1	-0.815	-0.890	36.293	-8.504	-8.504	0.000	0.000	0.000	0.000
77	A	212	GLY	0	0.008	0.003	33.814	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	213	SER	0	-0.119	-0.064	34.622	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	214	MET	0	-0.008	-0.020	28.090	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	215	PRO	0	0.046	0.022	26.184	0.183	0.183	0.000	0.000	0.000	0.000
81	A	216	GLY	0	-0.035	-0.009	27.028	-0.268	-0.268	0.000	0.000	0.000	0.000
82	A	217	ASN	0	0.108	0.042	22.592	-0.214	-0.214	0.000	0.000	0.000	0.000
83	A	218	ARG	1	0.882	0.937	25.964	10.648	10.648	0.000	0.000	0.000	0.000
84	A	219	LEU	0	0.041	0.025	21.805	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	220	TYR	0	-0.025	-0.009	22.594	0.584	0.584	0.000	0.000	0.000	0.000
86	A	221	VAL	0	0.018	0.007	20.178	-0.748	-0.748	0.000	0.000	0.000	0.000
87	A	222	HIS	0	-0.018	0.003	18.992	0.588	0.588	0.000	0.000	0.000	0.000
88	A	223	PRO	0	-0.043	-0.039	21.060	0.048	0.048	0.000	0.000	0.000	0.000
89	A	224	ASP	-1	-0.867	-0.917	20.725	-11.841	-11.841	0.000	0.000	0.000	0.000
90	A	225	SER	0	-0.036	0.006	18.358	-1.109	-1.109	0.000	0.000	0.000	0.000
91	A	226	PRO	0	-0.036	-0.037	17.454	0.522	0.522	0.000	0.000	0.000	0.000
92	A	227	ASN	0	0.029	0.009	16.558	0.613	0.613	0.000	0.000	0.000	0.000
93	A	228	THR	0	0.023	0.008	14.632	-1.006	-1.006	0.000	0.000	0.000	0.000
94	A	229	GLY	0	0.070	0.002	10.888	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	230	ALA	0	-0.016	-0.003	11.498	-0.232	-0.232	0.000	0.000	0.000	0.000
96	A	231	HIS	0	0.017	0.007	13.106	0.417	0.417	0.000	0.000	0.000	0.000
97	A	232	TRP	0	-0.014	-0.019	11.463	0.804	0.804	0.000	0.000	0.000	0.000
98	A	233	MET	0	-0.047	-0.034	8.268	-0.320	-0.320	0.000	0.000	0.000	0.000
99	A	234	ARG	1	0.784	0.918	11.806	14.501	14.501	0.000	0.000	0.000	0.000
100	A	235	GLN	0	-0.012	-0.006	15.560	0.462	0.462	0.000	0.000	0.000	0.000
101	A	236	GLU	-1	-0.899	-0.953	15.938	-12.777	-12.777	0.000	0.000	0.000	0.000
102	A	237	VAL	0	0.026	0.051	14.066	0.149	0.149	0.000	0.000	0.000	0.000
103	A	238	SER	0	-0.025	-0.023	17.348	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	239	PHE	0	0.041	0.001	17.153	0.194	0.194	0.000	0.000	0.000	0.000
105	A	240	GLY	0	0.011	-0.001	22.419	0.342	0.342	0.000	0.000	0.000	0.000
106	A	241	LYS	1	0.895	0.930	25.666	10.541	10.541	0.000	0.000	0.000	0.000
107	A	242	LEU	0	0.007	0.039	23.651	0.375	0.375	0.000	0.000	0.000	0.000
108	A	243	LYS	1	0.936	0.961	27.162	9.143	9.143	0.000	0.000	0.000	0.000
109	A	244	LEU	0	0.002	-0.001	28.055	-0.199	-0.199	0.000	0.000	0.000	0.000
110	A	245	THR	0	0.016	-0.004	31.888	0.374	0.374	0.000	0.000	0.000	0.000
111	A	246	ASN	0	0.050	0.024	34.714	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	247	ASN	0	-0.021	-0.014	37.243	0.290	0.290	0.000	0.000	0.000	0.000
113	A	248	LYS	1	1.006	0.999	34.981	8.677	8.677	0.000	0.000	0.000	0.000
114	A	249	GLY	0	0.032	0.025	37.035	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	250	ALA	0	-0.044	-0.025	35.777	0.191	0.191	0.000	0.000	0.000	0.000
116	A	251	SER	0	0.015	0.000	37.497	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	252	ASN	0	-0.006	-0.011	38.614	-0.120	-0.120	0.000	0.000	0.000	0.000
118	A	253	ASN	0	-0.034	-0.012	33.529	-0.203	-0.203	0.000	0.000	0.000	0.000
119	A	254	VAL	0	0.093	0.054	34.810	0.099	0.099	0.000	0.000	0.000	0.000
120	A	255	THR	0	-0.033	-0.017	33.644	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	256	GLN	0	-0.001	0.015	25.312	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	257	MET	0	-0.026	-0.020	29.039	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	258	ILE	0	0.013	0.008	24.948	0.167	0.167	0.000	0.000	0.000	0.000
124	A	259	VAL	0	-0.030	-0.012	29.419	0.302	0.302	0.000	0.000	0.000	0.000
125	A	260	LEU	0	-0.045	-0.033	28.614	-0.214	-0.214	0.000	0.000	0.000	0.000
126	A	261	GLN	0	0.039	0.031	32.652	0.374	0.374	0.000	0.000	0.000	0.000
127	A	262	SER	0	-0.007	-0.023	34.653	-0.209	-0.209	0.000	0.000	0.000	0.000
128	A	263	LEU	0	-0.007	0.001	36.631	0.011	0.011	0.000	0.000	0.000	0.000
129	A	264	HIS	1	0.826	0.891	32.565	9.029	9.029	0.000	0.000	0.000	0.000
130	A	265	LYS	1	0.933	0.988	28.835	10.481	10.481	0.000	0.000	0.000	0.000
131	A	266	TYR	0	0.003	0.017	27.030	0.043	0.043	0.000	0.000	0.000	0.000
132	A	267	GLN	0	0.050	0.001	20.759	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	268	PRO	0	-0.049	-0.004	20.959	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	269	ARG	1	0.866	0.904	16.720	15.823	15.823	0.000	0.000	0.000	0.000
135	A	270	LEU	0	-0.012	0.000	13.114	0.834	0.834	0.000	0.000	0.000	0.000
136	A	271	HIS	1	0.819	0.911	12.880	16.741	16.741	0.000	0.000	0.000	0.000
137	A	272	ILE	0	0.011	0.005	7.464	1.518	1.518	0.000	0.000	0.000	0.000
138	A	273	VAL	0	0.010	0.027	10.331	-1.846	-1.846	0.000	0.000	0.000	0.000
139	A	274	GLU	-1	-0.849	-0.933	6.984	-36.295	-36.295	0.000	0.000	0.000	0.000
140	A	275	VAL	0	-0.063	-0.032	11.763	0.116	0.116	0.000	0.000	0.000	0.000
141	A	276	ASN	0	-0.005	0.001	13.027	0.122	0.122	0.000	0.000	0.000	0.000
142	A	277	ASP	-1	-0.860	-0.918	14.744	-15.634	-15.634	0.000	0.000	0.000	0.000
143	A	278	GLY	0	0.020	-0.002	17.233	-0.475	-0.475	0.000	0.000	0.000	0.000
144	A	279	GLU	-1	-0.984	-1.000	18.685	-14.552	-14.552	0.000	0.000	0.000	0.000
145	A	280	PRO	0	-0.049	-0.005	19.502	0.475	0.475	0.000	0.000	0.000	0.000
146	A	281	GLU	-1	-0.884	-0.940	22.473	-12.255	-12.255	0.000	0.000	0.000	0.000
147	A	282	ALA	0	-0.043	-0.033	19.741	0.124	0.124	0.000	0.000	0.000	0.000
148	A	283	ALA	0	-0.061	-0.037	15.530	-1.145	-1.145	0.000	0.000	0.000	0.000
149	A	284	CYS	0	-0.027	0.026	15.463	0.687	0.687	0.000	0.000	0.000	0.000
150	A	285	SER	0	-0.002	-0.016	13.907	0.584	0.584	0.000	0.000	0.000	0.000
151	A	286	ALA	0	-0.003	-0.031	10.961	-1.782	-1.782	0.000	0.000	0.000	0.000
152	A	287	SER	0	0.017	0.026	11.622	1.411	1.411	0.000	0.000	0.000	0.000
153	A	288	ASN	0	-0.056	-0.033	7.657	-1.448	-1.448	0.000	0.000	0.000	0.000
154	A	289	THR	0	0.001	0.001	9.386	2.313	2.313	0.000	0.000	0.000	0.000
155	A	290	HIS	0	0.043	0.025	5.180	1.249	1.249	0.000	0.000	0.000	0.000
156	A	291	VAL	0	-0.050	-0.048	10.242	2.983	2.983	0.000	0.000	0.000	0.000
157	A	292	PHE	0	0.020	0.015	6.795	-0.902	-0.902	0.000	0.000	0.000	0.000
158	A	293	THR	0	-0.024	-0.018	12.760	1.631	1.631	0.000	0.000	0.000	0.000
159	A	294	PHE	0	0.025	0.008	13.476	-0.433	-0.433	0.000	0.000	0.000	0.000
160	A	295	GLN	0	0.055	0.046	18.094	0.391	0.391	0.000	0.000	0.000	0.000
161	A	296	GLU	-1	-0.911	-0.959	18.429	-15.224	-15.224	0.000	0.000	0.000	0.000
162	A	297	THR	0	-0.044	-0.057	20.352	0.290	0.290	0.000	0.000	0.000	0.000
163	A	298	GLN	0	-0.013	-0.005	23.199	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	299	PHE	0	-0.039	-0.030	25.603	0.289	0.289	0.000	0.000	0.000	0.000
165	A	300	ILE	0	0.044	0.027	29.081	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	301	ALA	0	-0.034	0.009	32.333	0.041	0.041	0.000	0.000	0.000	0.000
167	A	302	VAL	0	0.035	0.016	33.805	0.237	0.237	0.000	0.000	0.000	0.000
168	A	303	THR	0	0.016	-0.007	37.216	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	304	ALA	0	0.018	0.001	39.992	0.114	0.114	0.000	0.000	0.000	0.000
170	A	305	TYR	0	-0.044	-0.014	35.120	-0.156	-0.156	0.000	0.000	0.000	0.000
171	A	306	GLN	0	-0.047	-0.027	39.031	0.292	0.292	0.000	0.000	0.000	0.000
172	A	307	ASN	0	0.009	0.001	36.861	0.376	0.376	0.000	0.000	0.000	0.000
173	A	308	ALA	0	0.044	0.016	39.434	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	309	GLU	-1	-0.798	-0.882	35.918	-8.411	-8.411	0.000	0.000	0.000	0.000
175	A	310	ILE	0	0.008	0.025	32.524	-0.129	-0.129	0.000	0.000	0.000	0.000
176	A	311	THR	0	-0.007	-0.013	35.854	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	312	GLN	0	0.033	0.027	38.264	0.032	0.032	0.000	0.000	0.000	0.000
178	A	313	LEU	0	0.036	0.018	32.387	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	314	LYS	1	0.772	0.888	31.291	9.358	9.358	0.000	0.000	0.000	0.000
180	A	315	ILE	0	0.025	0.027	34.545	-0.106	-0.106	0.000	0.000	0.000	0.000
181	A	316	ASP	-1	-0.832	-0.911	34.534	-8.562	-8.562	0.000	0.000	0.000	0.000
182	A	317	ASN	0	-0.037	-0.030	30.719	-0.322	-0.322	0.000	0.000	0.000	0.000
183	A	318	ASN	0	-0.021	-0.003	31.796	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	319	PRO	0	0.037	0.013	31.859	0.274	0.274	0.000	0.000	0.000	0.000
185	A	320	PHE	0	-0.041	-0.016	32.208	0.101	0.101	0.000	0.000	0.000	0.000
186	A	321	ALA	0	-0.040	-0.027	37.066	0.194	0.194	0.000	0.000	0.000	0.000
187	A	322	LYS	1	0.825	0.891	35.519	8.259	8.259	0.000	0.000	0.000	0.000
188	A	323	GLY	0	0.018	0.023	40.466	0.122	0.122	0.000	0.000	0.000	0.000
189	A	324	PHE	0	-0.037	-0.016	42.348	0.113	0.113	0.000	0.000	0.000	0.000
190	A	325	ARG	1	0.914	0.927	39.037	7.471	7.471	0.000	0.000	0.000	0.000
191	A	326	GLU	-1	-0.929	-0.943	43.252	-6.316	-6.316	0.000	0.000	0.000	0.000
192	A	327	ASN	0	-0.028	-0.003	45.549	0.217	0.217	0.000	0.000	0.000	0.000

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