FMO DATABASE

FMODB ID: 7MLVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-827038.996344
FMO2-HF: Nuclear repulsion	783369.675276
FMO2-HF: Total energy	-43669.321068
FMO2-MP2: Total energy	-43792.996923

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.
-0.834	0.262	-0.006	-0.533	-0.558	0.003

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 : 0.118 / q_NPA : 0.024

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	0.105	0.050	3.831	-0.696	0.400	-0.006	-0.533	-0.558	0.003
5	A	142	ASN	0	-0.025	0.095	6.860	0.414	0.414	0.000	0.000	0.000	0.000
6	A	143	MET	0	0.146	-0.102	6.331	0.729	0.729	0.000	0.000	0.000	0.000
7	A	143	MET	0	-0.114	0.106	8.546	0.082	0.082	0.000	0.000	0.000	0.000
8	A	144	ARG	0	0.097	-0.097	8.998	0.285	0.285	0.000	0.000	0.000	0.000
9	A	144	ARG	1	0.894	1.083	10.981	0.259	0.259	0.000	0.000	0.000	0.000
10	A	145	THR	0	0.008	-0.090	8.577	0.083	0.083	0.000	0.000	0.000	0.000
11	A	145	THR	0	-0.011	0.078	7.674	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	146	ARG	0	0.076	-0.073	8.415	0.214	0.214	0.000	0.000	0.000	0.000
13	A	146	ARG	1	0.900	1.074	5.250	-1.453	-1.453	0.000	0.000	0.000	0.000
14	A	147	VAL	0	0.067	-0.073	9.215	0.122	0.122	0.000	0.000	0.000	0.000
15	A	147	VAL	0	-0.084	0.073	12.088	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	148	CYS	0	0.162	-0.103	12.817	0.010	0.010	0.000	0.000	0.000	0.000
17	A	148	CYS	0	-0.135	0.098	13.056	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	149	THR	0	-0.009	-0.082	11.756	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	149	THR	0	-0.041	0.055	10.834	0.140	0.140	0.000	0.000	0.000	0.000
20	A	150	VAL	0	0.101	-0.068	13.085	0.020	0.020	0.000	0.000	0.000	0.000
21	A	150	VAL	0	-0.102	0.086	12.775	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	151	ILE	0	0.031	-0.102	14.989	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	151	ILE	0	-0.064	0.081	16.779	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	152	ASN	0	0.031	-0.085	16.722	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	152	ASN	0	-0.085	0.066	15.806	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	153	ASN	0	0.157	-0.082	17.574	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	153	ASN	0	-0.090	0.096	15.618	0.008	0.008	0.000	0.000	0.000	0.000
28	A	154	ASN	0	0.081	-0.096	18.826	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	154	ASN	0	-0.142	0.072	21.877	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	155	ILE	0	0.095	-0.057	22.002	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	155	ILE	0	-0.081	0.106	20.820	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	156	ALA	0	0.105	-0.106	22.901	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	156	ALA	0	-0.038	0.119	27.486	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	157	HIS	0	0.036	-0.093	24.104	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	157	HIS	0	-0.048	0.091	22.968	0.000	0.000	0.000	0.000	0.000	0.000
36	A	158	GLU	0	0.125	-0.078	24.787	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	158	GLU	-1	-1.058	-0.872	27.312	0.149	0.149	0.000	0.000	0.000	0.000
38	A	159	TRP	0	0.064	-0.132	21.767	0.001	0.001	0.000	0.000	0.000	0.000
39	A	159	TRP	0	-0.113	0.099	19.323	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	160	THR	0	0.044	-0.079	22.386	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	160	THR	0	-0.031	0.053	23.736	0.008	0.008	0.000	0.000	0.000	0.000
42	A	161	LEU	0	0.196	-0.059	19.908	0.036	0.036	0.000	0.000	0.000	0.000
43	A	161	LEU	0	-0.156	0.081	18.545	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	162	ALA	0	0.133	-0.088	19.257	0.029	0.029	0.000	0.000	0.000	0.000
45	A	162	ALA	0	-0.077	0.099	22.944	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	163	ARG	0	0.072	-0.089	20.400	0.019	0.019	0.000	0.000	0.000	0.000
47	A	163	ARG	1	0.802	1.042	21.759	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	164	ILE	0	0.114	-0.062	17.224	0.047	0.047	0.000	0.000	0.000	0.000
49	A	164	ILE	0	-0.068	0.088	15.187	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	165	ALA	0	0.124	-0.083	15.697	0.093	0.093	0.000	0.000	0.000	0.000
51	A	165	ALA	0	-0.097	0.088	17.285	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	166	SER	0	-0.021	-0.089	16.127	0.047	0.047	0.000	0.000	0.000	0.000
53	A	166	SER	0	-0.022	0.071	19.464	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	167	GLU	0	0.064	-0.111	16.260	0.000	0.000	0.000	0.000	0.000	0.000
55	A	167	GLU	-1	-0.955	-0.857	15.449	0.644	0.644	0.000	0.000	0.000	0.000
56	A	168	LEU	0	-0.012	-0.106	12.423	0.137	0.137	0.000	0.000	0.000	0.000
57	A	168	LEU	0	-0.098	0.088	10.571	0.003	0.003	0.000	0.000	0.000	0.000
58	A	169	LEU	0	0.043	-0.105	12.334	0.047	0.047	0.000	0.000	0.000	0.000
59	A	169	LEU	0	-0.069	0.119	13.576	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	170	MET	0	0.116	-0.105	14.367	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	170	MET	0	-0.142	0.078	11.819	0.010	0.010	0.000	0.000	0.000	0.000
62	A	171	SER	0	0.054	-0.059	15.283	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	171	SER	0	-0.025	0.071	18.682	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	172	PRO	0	0.084	-0.080	17.530	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	173	SER	0	0.008	0.006	18.990	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	173	SER	0	-0.016	0.071	20.817	0.003	0.003	0.000	0.000	0.000	0.000
67	A	174	LEU	0	0.135	-0.062	16.060	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	174	LEU	0	-0.078	0.101	13.282	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	175	LEU	0	0.083	-0.101	14.380	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	175	LEU	0	-0.045	0.116	13.177	0.006	0.006	0.000	0.000	0.000	0.000
71	A	176	LYS	0	0.102	-0.099	15.434	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	176	LYS	1	0.854	1.060	19.706	0.020	0.020	0.000	0.000	0.000	0.000
73	A	177	LYS	0	0.092	-0.073	17.494	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	177	LYS	1	0.849	1.062	16.794	0.178	0.178	0.000	0.000	0.000	0.000
75	A	178	LYS	0	0.061	-0.100	12.614	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	178	LYS	1	0.865	1.060	10.576	0.492	0.492	0.000	0.000	0.000	0.000
77	A	179	LEU	0	0.077	-0.074	13.576	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	179	LEU	0	-0.110	0.070	13.039	0.016	0.016	0.000	0.000	0.000	0.000
79	A	180	ARG	0	0.165	-0.035	15.046	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	180	ARG	1	0.772	1.021	18.720	0.223	0.223	0.000	0.000	0.000	0.000
81	A	181	GLU	0	0.037	-0.130	15.362	0.028	0.028	0.000	0.000	0.000	0.000
82	A	181	GLU	-1	-0.973	-0.861	14.173	-0.468	-0.468	0.000	0.000	0.000	0.000
83	A	182	GLU	0	0.024	-0.083	13.731	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	182	GLU	-1	-0.911	-0.854	10.207	-0.766	-0.766	0.000	0.000	0.000	0.000
85	A	183	GLU	0	0.023	-0.134	15.001	0.023	0.023	0.000	0.000	0.000	0.000
86	A	183	GLU	-1	-0.958	-0.820	18.475	-0.261	-0.261	0.000	0.000	0.000	0.000
87	A	184	THR	0	0.050	-0.040	17.543	0.018	0.018	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.001	0.039	15.526	0.025	0.025	0.000	0.000	0.000	0.000
89	A	185	SER	0	0.024	-0.094	18.547	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	185	SER	0	-0.026	0.082	20.925	0.014	0.014	0.000	0.000	0.000	0.000
91	A	186	TYR	0	0.133	-0.066	17.955	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	186	TYR	0	-0.069	0.090	18.547	0.002	0.002	0.000	0.000	0.000	0.000
93	A	187	SER	0	0.040	-0.083	18.936	0.029	0.029	0.000	0.000	0.000	0.000
94	A	187	SER	0	-0.023	0.085	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	188	GLN	0	0.035	-0.119	21.277	0.019	0.019	0.000	0.000	0.000	0.000
96	A	188	GLN	0	-0.053	0.115	20.586	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	189	LEU	0	0.144	-0.064	17.329	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	189	LEU	0	-0.104	0.095	14.624	0.008	0.008	0.000	0.000	0.000	0.000
99	A	190	LEU	0	0.117	-0.078	18.666	0.029	0.029	0.000	0.000	0.000	0.000
100	A	190	LEU	0	-0.112	0.081	21.101	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	191	THR	0	0.002	-0.080	20.978	0.023	0.023	0.000	0.000	0.000	0.000
102	A	191	THR	0	-0.043	0.060	23.779	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	192	GLU	0	0.130	-0.102	20.433	0.011	0.011	0.000	0.000	0.000	0.000
104	A	192	GLU	-1	-0.987	-0.828	19.092	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	193	CYS	0	0.117	-0.120	19.713	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.157	0.078	17.946	0.026	0.026	0.000	0.000	0.000	0.000
107	A	194	ARG	0	0.081	-0.079	20.369	0.019	0.019	0.000	0.000	0.000	0.000
108	A	194	ARG	1	0.790	1.038	23.438	-0.177	-0.177	0.000	0.000	0.000	0.000
109	A	195	MET	0	0.051	-0.124	24.041	0.010	0.010	0.000	0.000	0.000	0.000
110	A	195	MET	0	-0.086	0.133	24.357	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	196	GLN	0	0.100	-0.081	21.416	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	196	GLN	0	-0.077	0.109	18.096	0.037	0.037	0.000	0.000	0.000	0.000
113	A	197	ARG	0	0.096	-0.125	22.944	0.001	0.001	0.000	0.000	0.000	0.000
114	A	197	ARG	1	0.811	1.080	20.207	-0.314	-0.314	0.000	0.000	0.000	0.000
115	A	198	ALA	0	0.151	-0.099	24.337	0.005	0.005	0.000	0.000	0.000	0.000
116	A	198	ALA	0	-0.088	0.108	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	199	LEU	0	0.011	-0.143	26.513	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	199	LEU	0	-0.089	0.123	25.650	0.000	0.000	0.000	0.000	0.000	0.000
119	A	200	GLN	0	0.076	-0.096	25.997	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	200	GLN	0	-0.069	0.089	21.912	0.017	0.017	0.000	0.000	0.000	0.000
121	A	201	LEU	0	0.018	-0.105	27.196	0.000	0.000	0.000	0.000	0.000	0.000
122	A	201	LEU	0	-0.095	0.075	27.701	0.001	0.001	0.000	0.000	0.000	0.000
123	A	202	ILE	0	0.070	-0.077	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	202	ILE	0	-0.087	0.102	30.827	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	203	VAL	0	0.098	-0.089	31.679	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	203	VAL	0	-0.043	0.097	31.313	0.000	0.000	0.000	0.000	0.000	0.000
127	A	204	ILE	0	0.063	-0.072	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	204	ILE	0	-0.105	0.087	31.541	0.002	0.002	0.000	0.000	0.000	0.000
129	A	205	HIS	0	0.140	-0.086	34.417	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	205	HIS	0	-0.042	0.103	38.766	0.000	0.000	0.000	0.000	0.000	0.000
131	A	206	GLY	0	-0.014	-0.100	38.204	0.005	0.005	0.000	0.000	0.000	0.000
132	A	207	PHE	0	0.078	-0.038	35.591	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	207	PHE	0	-0.071	0.118	32.764	0.003	0.003	0.000	0.000	0.000	0.000
134	A	208	SER	0	0.060	-0.040	37.100	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	208	SER	0	-0.042	0.049	39.487	0.001	0.001	0.000	0.000	0.000	0.000
136	A	209	ILE	0	0.137	-0.097	36.103	0.009	0.009	0.000	0.000	0.000	0.000
137	A	209	ILE	0	-0.042	0.130	36.099	0.000	0.000	0.000	0.000	0.000	0.000
138	A	210	LYS	0	0.102	-0.081	35.656	0.004	0.004	0.000	0.000	0.000	0.000
139	A	210	LYS	1	0.869	1.054	39.246	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	211	ARG	0	0.065	-0.098	35.962	0.003	0.003	0.000	0.000	0.000	0.000
141	A	211	ARG	1	0.827	1.088	33.974	-0.122	-0.122	0.000	0.000	0.000	0.000
142	A	212	VAL	0	0.123	-0.109	32.221	0.015	0.015	0.000	0.000	0.000	0.000
143	A	212	VAL	0	-0.048	0.142	30.735	0.000	0.000	0.000	0.000	0.000	0.000
144	A	213	ALA	0	0.115	-0.064	31.195	0.014	0.014	0.000	0.000	0.000	0.000
145	A	213	ALA	0	-0.081	0.089	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	214	VAL	0	0.058	-0.088	31.281	0.007	0.007	0.000	0.000	0.000	0.000
147	A	214	VAL	0	-0.071	0.083	33.425	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	215	SER	0	-0.003	-0.088	30.399	0.010	0.010	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.055	0.043	29.815	0.002	0.002	0.000	0.000	0.000	0.000
150	A	216	CYS	0	0.029	-0.138	26.993	0.027	0.027	0.000	0.000	0.000	0.000
151	A	216	CYS	0	-0.136	0.094	27.251	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	217	GLY	0	0.028	-0.077	26.918	0.005	0.005	0.000	0.000	0.000	0.000
153	A	218	TYR	0	0.036	0.009	28.807	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	218	TYR	0	-0.103	0.083	27.369	0.000	0.000	0.000	0.000	0.000	0.000
155	A	219	HIS	0	0.115	-0.108	31.503	0.002	0.002	0.000	0.000	0.000	0.000
156	A	219	HIS	0	-0.050	0.135	31.524	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	220	SER	0	0.063	-0.076	34.493	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	220	SER	0	-0.080	0.067	35.583	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	221	VAL	0	0.103	-0.119	35.226	0.001	0.001	0.000	0.000	0.000	0.000
160	A	221	VAL	0	-0.035	0.126	37.017	0.000	0.000	0.000	0.000	0.000	0.000
161	A	222	SER	0	0.032	-0.068	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	222	SER	0	0.000	0.074	39.185	0.000	0.000	0.000	0.000	0.000	0.000
163	A	223	TYR	0	0.141	-0.050	34.797	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	223	TYR	0	-0.082	0.096	29.843	0.004	0.004	0.000	0.000	0.000	0.000
165	A	224	PHE	0	0.066	-0.076	32.104	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	224	PHE	0	-0.039	0.075	29.917	0.001	0.001	0.000	0.000	0.000	0.000
167	A	225	ILE	0	0.033	-0.081	32.708	0.000	0.000	0.000	0.000	0.000	0.000
168	A	225	ILE	0	-0.073	0.052	36.792	0.000	0.000	0.000	0.000	0.000	0.000
169	A	226	TYR	0	0.070	-0.080	34.614	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	226	TYR	0	-0.113	0.071	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	227	VAL	0	0.146	-0.094	30.292	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	227	VAL	0	-0.118	0.098	28.281	0.000	0.000	0.000	0.000	0.000	0.000
173	A	228	PHE	0	0.177	-0.070	29.896	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	228	PHE	0	-0.143	0.075	29.998	0.003	0.003	0.000	0.000	0.000	0.000
175	A	229	ARG	0	0.072	-0.073	31.105	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	229	ARG	1	0.864	1.049	35.162	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	230	ASN	0	0.057	-0.098	31.342	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	230	ASN	0	-0.139	0.054	30.500	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	231	TYR	0	0.119	-0.055	27.771	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	231	TYR	0	-0.092	0.081	22.086	0.002	0.002	0.000	0.000	0.000	0.000
181	A	232	TYR	0	-0.024	-0.120	28.251	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	232	TYR	0	-0.124	0.045	25.471	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	233	GLY	0	0.044	-0.080	30.431	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	234	MET	0	0.035	-0.014	33.764	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	234	MET	0	-0.069	0.115	33.519	0.003	0.003	0.000	0.000	0.000	0.000
186	A	235	THR	0	-0.001	-0.124	34.504	0.004	0.004	0.000	0.000	0.000	0.000
187	A	235	THR	0	-0.061	0.046	38.177	0.002	0.002	0.000	0.000	0.000	0.000
188	A	236	PRO	0	-0.035	-0.106	33.680	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	THR	0	0.068	0.033	35.284	0.004	0.004	0.000	0.000	0.000	0.000
190	A	237	THR	0	-0.005	0.079	40.120	0.001	0.001	0.000	0.000	0.000	0.000
191	A	238	GLU	0	0.117	-0.046	38.499	0.002	0.002	0.000	0.000	0.000	0.000
192	A	238	GLU	-1	-0.897	-0.838	37.691	0.011	0.011	0.000	0.000	0.000	0.000
193	A	239	TYR	0	0.117	-0.081	34.007	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	239	TYR	0	-0.073	0.075	29.503	0.004	0.004	0.000	0.000	0.000	0.000
195	A	240	GLN	0	0.097	-0.091	35.364	0.000	0.000	0.000	0.000	0.000	0.000
196	A	240	GLN	0	-0.147	0.071	36.001	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	241	GLU	0	0.051	-0.118	36.656	0.005	0.005	0.000	0.000	0.000	0.000
198	A	241	GLU	-1	-1.036	-0.857	40.442	0.032	0.032	0.000	0.000	0.000	0.000
199	A	242	ARG	0	-0.007	-0.109	37.047	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	242	ARG	1	0.851	1.032	36.048	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.104	-0.142	34.873	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	243	SER	0	0.086	0.072	34.022	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)