FMO DATABASE

FMODB ID: 9MJV2

Calculation Name: 3MKL-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKL

Chain ID: A

ChEMBL ID:

UniProt ID: P37639

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-827898.067263
FMO2-HF: Nuclear repulsion	784227.932767
FMO2-HF: Total energy	-43670.134497
FMO2-MP2: Total energy	-43793.802298

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:140:GLN)

Summations of interaction energy for fragment #1(A:140:GLN)

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.
-0.94	0.169	-0.006	-0.534	-0.569	0.002

Interaction energy analysis for fragmet #1(A:140:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.127 / q_NPA : 0.032

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].
4	A	142	ASN	0	0.116	0.057	3.831	-0.874	0.235	-0.006	-0.534	-0.569	0.002
5	A	142	ASN	0	-0.035	0.096	6.836	0.369	0.369	0.000	0.000	0.000	0.000
6	A	143	MET	0	0.149	-0.096	6.341	0.715	0.715	0.000	0.000	0.000	0.000
7	A	143	MET	0	-0.115	0.103	8.651	0.082	0.082	0.000	0.000	0.000	0.000
8	A	144	ARG	0	0.087	-0.092	9.001	0.277	0.277	0.000	0.000	0.000	0.000
9	A	144	ARG	1	0.876	1.075	11.270	0.156	0.156	0.000	0.000	0.000	0.000
10	A	145	THR	0	0.010	-0.100	8.575	0.059	0.059	0.000	0.000	0.000	0.000
11	A	145	THR	0	-0.009	0.072	7.662	0.002	0.002	0.000	0.000	0.000	0.000
12	A	146	ARG	0	0.078	-0.069	8.442	0.224	0.224	0.000	0.000	0.000	0.000
13	A	146	ARG	1	0.903	1.062	5.420	-1.311	-1.311	0.000	0.000	0.000	0.000
14	A	147	VAL	0	0.082	-0.069	9.178	0.103	0.103	0.000	0.000	0.000	0.000
15	A	147	VAL	0	-0.105	0.085	12.014	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	148	CYS	0	0.157	-0.110	12.786	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	148	CYS	0	-0.140	0.090	12.992	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	149	THR	0	0.003	-0.077	11.682	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	149	THR	0	-0.050	0.055	10.758	0.140	0.140	0.000	0.000	0.000	0.000
20	A	150	VAL	0	0.096	-0.055	13.033	0.012	0.012	0.000	0.000	0.000	0.000
21	A	150	VAL	0	-0.113	0.082	12.774	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	151	ILE	0	0.058	-0.091	14.941	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	151	ILE	0	-0.079	0.078	16.980	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	152	ASN	0	0.037	-0.093	16.665	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	152	ASN	0	-0.086	0.068	16.126	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	153	ASN	0	0.146	-0.082	17.520	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	153	ASN	0	-0.063	0.096	15.196	0.014	0.014	0.000	0.000	0.000	0.000
28	A	154	ASN	0	0.088	-0.076	18.786	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	154	ASN	0	-0.139	0.068	21.739	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	155	ILE	0	0.147	-0.061	21.954	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	155	ILE	0	-0.114	0.107	21.077	0.002	0.002	0.000	0.000	0.000	0.000
32	A	156	ALA	0	0.133	-0.119	22.853	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	156	ALA	0	-0.062	0.129	27.313	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	157	HIS	0	0.039	-0.102	24.056	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	157	HIS	0	-0.047	0.101	22.267	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	158	GLU	0	0.168	-0.062	24.748	0.001	0.001	0.000	0.000	0.000	0.000
37	A	158	GLU	-1	-1.014	-0.843	27.585	0.152	0.152	0.000	0.000	0.000	0.000
38	A	159	TRP	0	0.017	-0.143	21.751	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	159	TRP	0	-0.116	0.100	19.046	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	160	THR	0	0.037	-0.068	22.396	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	160	THR	0	-0.040	0.043	23.962	0.006	0.006	0.000	0.000	0.000	0.000
42	A	161	LEU	0	0.202	-0.060	19.897	0.037	0.037	0.000	0.000	0.000	0.000
43	A	161	LEU	0	-0.139	0.079	18.607	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	162	ALA	0	0.138	-0.080	19.241	0.029	0.029	0.000	0.000	0.000	0.000
45	A	162	ALA	0	-0.078	0.095	22.944	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	163	ARG	0	0.068	-0.081	20.379	0.016	0.016	0.000	0.000	0.000	0.000
47	A	163	ARG	1	0.795	1.012	21.664	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	164	ILE	0	0.121	-0.051	17.239	0.045	0.045	0.000	0.000	0.000	0.000
49	A	164	ILE	0	-0.081	0.086	15.147	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	165	ALA	0	0.122	-0.074	15.677	0.092	0.092	0.000	0.000	0.000	0.000
51	A	165	ALA	0	-0.099	0.078	17.278	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	166	SER	0	-0.021	-0.094	16.108	0.041	0.041	0.000	0.000	0.000	0.000
53	A	166	SER	0	-0.023	0.065	19.569	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	167	GLU	0	0.062	-0.106	16.245	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	167	GLU	-1	-0.932	-0.850	15.537	0.612	0.612	0.000	0.000	0.000	0.000
56	A	168	LEU	0	-0.018	-0.092	12.398	0.134	0.134	0.000	0.000	0.000	0.000
57	A	168	LEU	0	-0.100	0.071	10.330	0.010	0.010	0.000	0.000	0.000	0.000
58	A	169	LEU	0	0.059	-0.107	12.315	0.042	0.042	0.000	0.000	0.000	0.000
59	A	169	LEU	0	-0.062	0.125	13.615	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	170	MET	0	0.109	-0.113	14.298	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	170	MET	0	-0.142	0.077	11.672	0.020	0.020	0.000	0.000	0.000	0.000
62	A	171	SER	0	0.069	-0.054	15.275	0.001	0.001	0.000	0.000	0.000	0.000
63	A	171	SER	0	-0.034	0.076	18.710	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	172	PRO	0	0.087	-0.084	17.533	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	173	SER	0	-0.004	0.009	18.996	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	173	SER	0	-0.015	0.068	20.803	0.004	0.004	0.000	0.000	0.000	0.000
67	A	174	LEU	0	0.155	-0.074	16.107	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	174	LEU	0	-0.085	0.116	13.312	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	175	LEU	0	0.080	-0.099	14.377	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	175	LEU	0	-0.055	0.116	13.223	0.004	0.004	0.000	0.000	0.000	0.000
71	A	176	LYS	0	0.104	-0.083	15.441	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	176	LYS	1	0.840	1.049	19.714	0.017	0.017	0.000	0.000	0.000	0.000
73	A	177	LYS	0	0.098	-0.070	17.518	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	177	LYS	1	0.846	1.060	16.906	0.213	0.213	0.000	0.000	0.000	0.000
75	A	178	LYS	0	0.049	-0.111	12.638	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	178	LYS	1	0.749	0.992	11.587	0.514	0.514	0.000	0.000	0.000	0.000
77	A	179	LEU	0	0.084	-0.085	13.601	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	179	LEU	0	-0.100	0.077	13.065	0.016	0.016	0.000	0.000	0.000	0.000
79	A	180	ARG	0	0.148	-0.050	15.059	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	180	ARG	1	0.707	0.950	18.824	0.207	0.207	0.000	0.000	0.000	0.000
81	A	181	GLU	0	0.023	-0.120	15.363	0.025	0.025	0.000	0.000	0.000	0.000
82	A	181	GLU	-1	-0.856	-0.809	14.022	-0.492	-0.492	0.000	0.000	0.000	0.000
83	A	182	GLU	0	-0.005	-0.081	13.764	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	182	GLU	-1	-0.867	-0.843	10.094	-0.606	-0.606	0.000	0.000	0.000	0.000
85	A	183	GLU	0	0.055	-0.096	15.027	0.027	0.027	0.000	0.000	0.000	0.000
86	A	183	GLU	-1	-0.889	-0.747	18.733	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	184	THR	0	0.042	-0.073	17.546	0.018	0.018	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.021	0.052	15.526	0.024	0.024	0.000	0.000	0.000	0.000
89	A	185	SER	0	0.047	-0.085	18.555	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	185	SER	0	-0.061	0.056	20.953	0.012	0.012	0.000	0.000	0.000	0.000
91	A	186	TYR	0	0.143	-0.072	17.943	0.004	0.004	0.000	0.000	0.000	0.000
92	A	186	TYR	0	-0.082	0.091	18.441	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	187	SER	0	0.045	-0.059	18.924	0.032	0.032	0.000	0.000	0.000	0.000
94	A	187	SER	0	-0.032	0.062	23.569	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	188	GLN	0	0.077	-0.099	21.325	0.019	0.019	0.000	0.000	0.000	0.000
96	A	188	GLN	0	-0.023	0.136	20.499	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	189	LEU	0	0.112	-0.069	17.301	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	189	LEU	0	-0.082	0.094	14.611	0.010	0.010	0.000	0.000	0.000	0.000
99	A	190	LEU	0	0.127	-0.058	18.648	0.032	0.032	0.000	0.000	0.000	0.000
100	A	190	LEU	0	-0.109	0.086	21.069	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	191	THR	0	0.023	-0.105	20.951	0.023	0.023	0.000	0.000	0.000	0.000
102	A	191	THR	0	-0.060	0.060	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	192	GLU	0	0.073	-0.088	20.329	0.006	0.006	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.943	-0.853	18.557	0.005	0.005	0.000	0.000	0.000	0.000
105	A	193	CYS	0	0.138	-0.087	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.160	0.071	17.923	0.028	0.028	0.000	0.000	0.000	0.000
107	A	194	ARG	0	0.072	-0.081	20.369	0.020	0.020	0.000	0.000	0.000	0.000
108	A	194	ARG	1	0.759	1.029	23.328	-0.197	-0.197	0.000	0.000	0.000	0.000
109	A	195	MET	0	0.052	-0.130	24.041	0.007	0.007	0.000	0.000	0.000	0.000
110	A	195	MET	0	-0.091	0.131	24.322	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	196	GLN	0	0.102	-0.087	21.457	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	196	GLN	0	-0.068	0.115	18.118	0.045	0.045	0.000	0.000	0.000	0.000
113	A	197	ARG	0	0.083	-0.108	22.990	0.001	0.001	0.000	0.000	0.000	0.000
114	A	197	ARG	1	0.729	1.019	20.171	-0.353	-0.353	0.000	0.000	0.000	0.000
115	A	198	ALA	0	0.133	-0.084	24.384	0.003	0.003	0.000	0.000	0.000	0.000
116	A	198	ALA	0	-0.091	0.090	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	199	LEU	0	0.039	-0.120	26.556	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	199	LEU	0	-0.106	0.115	25.997	0.000	0.000	0.000	0.000	0.000	0.000
119	A	200	GLN	0	0.091	-0.101	26.022	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	200	GLN	0	-0.064	0.090	21.769	0.014	0.014	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.030	-0.100	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	201	LEU	0	-0.096	0.074	27.934	0.001	0.001	0.000	0.000	0.000	0.000
123	A	202	ILE	0	0.090	-0.084	30.178	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	202	ILE	0	-0.104	0.117	30.900	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	203	VAL	0	0.095	-0.099	31.727	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	203	VAL	0	-0.066	0.105	31.167	0.000	0.000	0.000	0.000	0.000	0.000
127	A	204	ILE	0	0.100	-0.071	33.191	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	204	ILE	0	-0.113	0.095	31.625	0.002	0.002	0.000	0.000	0.000	0.000
129	A	205	HIS	0	0.130	-0.108	34.463	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	205	HIS	0	-0.051	0.108	38.800	0.000	0.000	0.000	0.000	0.000	0.000
131	A	206	GLY	0	-0.022	-0.104	38.250	0.005	0.005	0.000	0.000	0.000	0.000
132	A	207	PHE	0	0.084	-0.023	35.643	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	207	PHE	0	-0.067	0.120	32.900	0.003	0.003	0.000	0.000	0.000	0.000
134	A	208	SER	0	0.066	-0.038	37.147	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	208	SER	0	-0.041	0.047	39.560	0.001	0.001	0.000	0.000	0.000	0.000
136	A	209	ILE	0	0.135	-0.096	36.147	0.010	0.010	0.000	0.000	0.000	0.000
137	A	209	ILE	0	-0.053	0.134	35.975	0.000	0.000	0.000	0.000	0.000	0.000
138	A	210	LYS	0	0.112	-0.065	35.656	0.005	0.005	0.000	0.000	0.000	0.000
139	A	210	LYS	1	0.875	1.055	38.868	-0.089	-0.089	0.000	0.000	0.000	0.000
140	A	211	ARG	0	0.060	-0.104	36.008	0.003	0.003	0.000	0.000	0.000	0.000
141	A	211	ARG	1	0.832	1.080	34.417	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	212	VAL	0	0.122	-0.110	32.268	0.014	0.014	0.000	0.000	0.000	0.000
143	A	212	VAL	0	-0.047	0.141	30.731	0.000	0.000	0.000	0.000	0.000	0.000
144	A	213	ALA	0	0.123	-0.059	31.195	0.015	0.015	0.000	0.000	0.000	0.000
145	A	213	ALA	0	-0.087	0.078	33.658	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	214	VAL	0	0.103	-0.090	31.239	0.008	0.008	0.000	0.000	0.000	0.000
147	A	214	VAL	0	-0.111	0.092	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	215	SER	0	-0.005	-0.101	30.349	0.009	0.009	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.045	0.039	29.764	0.002	0.002	0.000	0.000	0.000	0.000
150	A	216	CYS	0	0.047	-0.108	26.947	0.027	0.027	0.000	0.000	0.000	0.000
151	A	216	CYS	0	-0.156	0.084	27.246	0.000	0.000	0.000	0.000	0.000	0.000
152	A	217	GLY	0	0.017	-0.089	26.877	0.006	0.006	0.000	0.000	0.000	0.000
153	A	218	TYR	0	0.036	0.012	28.766	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	218	TYR	0	-0.104	0.080	27.126	0.001	0.001	0.000	0.000	0.000	0.000
155	A	219	HIS	0	0.112	-0.102	31.466	0.002	0.002	0.000	0.000	0.000	0.000
156	A	219	HIS	0	-0.088	0.110	31.245	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	220	SER	0	0.077	-0.081	34.458	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	220	SER	0	-0.071	0.064	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	221	VAL	0	0.094	-0.113	35.193	0.002	0.002	0.000	0.000	0.000	0.000
160	A	221	VAL	0	-0.043	0.118	37.079	0.000	0.000	0.000	0.000	0.000	0.000
161	A	222	SER	0	0.049	-0.042	36.754	0.000	0.000	0.000	0.000	0.000	0.000
162	A	222	SER	0	-0.010	0.067	39.188	0.001	0.001	0.000	0.000	0.000	0.000
163	A	223	TYR	0	0.148	-0.058	34.792	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	223	TYR	0	-0.086	0.090	29.945	0.003	0.003	0.000	0.000	0.000	0.000
165	A	224	PHE	0	0.060	-0.074	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	224	PHE	0	-0.041	0.078	29.756	0.001	0.001	0.000	0.000	0.000	0.000
167	A	225	ILE	0	0.071	-0.082	32.708	0.001	0.001	0.000	0.000	0.000	0.000
168	A	225	ILE	0	-0.104	0.067	36.626	0.000	0.000	0.000	0.000	0.000	0.000
169	A	226	TYR	0	0.073	-0.077	34.614	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	226	TYR	0	-0.121	0.066	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	227	VAL	0	0.150	-0.094	30.293	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	227	VAL	0	-0.117	0.085	28.294	0.001	0.001	0.000	0.000	0.000	0.000
173	A	228	PHE	0	0.166	-0.053	29.896	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	228	PHE	0	-0.134	0.069	29.780	0.003	0.003	0.000	0.000	0.000	0.000
175	A	229	ARG	0	0.094	-0.075	31.105	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	229	ARG	1	0.869	1.058	35.169	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	230	ASN	0	0.027	-0.093	31.405	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	230	ASN	0	-0.147	0.042	30.706	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	231	TYR	0	0.141	-0.054	27.779	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	231	TYR	0	-0.095	0.078	21.707	0.006	0.006	0.000	0.000	0.000	0.000
181	A	232	TYR	0	-0.023	-0.123	28.251	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	232	TYR	0	-0.121	0.047	25.658	0.000	0.000	0.000	0.000	0.000	0.000
183	A	233	GLY	0	0.044	-0.081	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	234	MET	0	0.036	-0.019	33.764	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	234	MET	0	-0.069	0.118	33.423	0.003	0.003	0.000	0.000	0.000	0.000
186	A	235	THR	0	-0.006	-0.132	34.491	0.005	0.005	0.000	0.000	0.000	0.000
187	A	235	THR	0	-0.086	0.012	38.086	0.002	0.002	0.000	0.000	0.000	0.000
188	A	236	PRO	0	-0.034	-0.115	33.682	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	THR	0	0.108	0.033	35.329	0.004	0.004	0.000	0.000	0.000	0.000
190	A	237	THR	0	-0.037	0.076	40.078	0.000	0.000	0.000	0.000	0.000	0.000
191	A	238	GLU	0	0.107	-0.055	38.543	0.002	0.002	0.000	0.000	0.000	0.000
192	A	238	GLU	-1	-0.866	-0.784	37.766	0.025	0.025	0.000	0.000	0.000	0.000
193	A	239	TYR	0	0.120	-0.065	34.058	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	239	TYR	0	-0.074	0.070	29.481	0.004	0.004	0.000	0.000	0.000	0.000
195	A	240	GLN	0	0.112	-0.077	35.408	0.001	0.001	0.000	0.000	0.000	0.000
196	A	240	GLN	0	-0.156	0.038	36.287	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	241	GLU	0	0.030	-0.171	36.701	0.004	0.004	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-0.907	-0.804	40.256	0.038	0.038	0.000	0.000	0.000	0.000
199	A	242	ARG	0	-0.025	-0.066	37.129	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	242	ARG	1	0.738	0.991	36.119	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.098	-0.148	34.913	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	243	SER	0	0.080	0.067	34.071	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:140:GLN)