FMO DATABASE

FMODB ID: 16MZZ

Calculation Name: 2RH3-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RH3

Chain ID: A

ChEMBL ID:

UniProt ID: P07166

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-984584.876562
FMO2-HF: Nuclear repulsion	937836.444326
FMO2-HF: Total energy	-46748.432237
FMO2-MP2: Total energy	-46884.680797

3D Structure Molmil

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:82:ILE)

Summations of interaction energy for fragment #1(A:82:ILE)

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.
-5.69	-2.464	5.893	-4.47	-4.645	-0.006

Interaction energy analysis for fragmet #1(A:82:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / 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	83	GLN	0	-0.075	0.107	4.635	0.202	0.567	0.000	-0.140	-0.224	0.000
5	A	84	VAL	0	-0.005	-0.137	3.845	-3.418	-1.121	-0.011	-1.324	-0.962	0.007
6	A	84	VAL	0	-0.074	0.120	4.604	0.030	0.082	-0.001	-0.008	-0.043	0.000
7	A	85	PHE	0	0.119	-0.088	6.430	0.431	0.431	0.000	0.000	0.000	0.000
8	A	85	PHE	0	-0.081	0.090	8.582	0.004	0.004	0.000	0.000	0.000	0.000
9	A	86	LEU	0	0.047	-0.128	10.040	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	86	LEU	0	-0.101	0.101	10.106	0.034	0.034	0.000	0.000	0.000	0.000
11	A	87	SER	0	0.051	-0.069	12.830	0.078	0.078	0.000	0.000	0.000	0.000
12	A	87	SER	0	-0.045	0.065	16.377	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	88	ALA	0	0.083	-0.103	16.578	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	88	ALA	0	-0.023	0.132	18.385	0.000	0.000	0.000	0.000	0.000	0.000
15	A	89	ARG	0	0.038	-0.131	19.652	0.013	0.013	0.000	0.000	0.000	0.000
16	A	89	ARG	1	0.836	1.055	23.457	0.294	0.294	0.000	0.000	0.000	0.000
17	A	90	PRO	0	-0.020	-0.088	23.482	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	91	PRO	0	0.002	0.004	24.912	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	92	ALA	0	0.096	-0.005	27.316	0.003	0.003	0.000	0.000	0.000	0.000
20	A	92	ALA	0	-0.077	0.103	31.704	0.001	0.001	0.000	0.000	0.000	0.000
21	A	93	PRO	0	-0.008	-0.106	30.820	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	94	GLU	0	0.035	-0.010	33.281	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	94	GLU	-1	-1.000	-0.855	35.268	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	95	VAL	0	0.030	-0.122	29.648	0.007	0.007	0.000	0.000	0.000	0.000
25	A	95	VAL	0	-0.134	0.073	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	96	SER	0	0.051	-0.087	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	96	SER	0	-0.121	0.002	27.159	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	97	LYS	0	0.132	-0.052	29.183	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	97	LYS	1	0.859	1.042	32.024	0.129	0.129	0.000	0.000	0.000	0.000
30	A	98	ILE	0	0.066	-0.075	27.447	0.011	0.011	0.000	0.000	0.000	0.000
31	A	98	ILE	0	-0.109	0.077	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	99	TYR	0	0.092	-0.089	27.071	0.003	0.003	0.000	0.000	0.000	0.000
33	A	99	TYR	0	-0.069	0.075	25.825	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	100	ASP	0	0.094	-0.120	27.774	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.899	-0.800	32.021	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	101	ASN	0	0.140	-0.060	31.351	0.007	0.007	0.000	0.000	0.000	0.000
37	A	101	ASN	0	-0.128	0.053	30.804	0.007	0.007	0.000	0.000	0.000	0.000
38	A	102	LEU	0	0.002	-0.088	27.920	0.013	0.013	0.000	0.000	0.000	0.000
39	A	102	LEU	0	-0.092	0.063	25.250	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	103	ILE	0	0.067	-0.088	29.443	0.006	0.006	0.000	0.000	0.000	0.000
41	A	103	ILE	0	-0.097	0.092	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	104	LEU	0	0.038	-0.129	31.014	0.002	0.002	0.000	0.000	0.000	0.000
43	A	104	LEU	0	-0.053	0.118	34.245	0.002	0.002	0.000	0.000	0.000	0.000
44	A	105	GLN	0	0.027	-0.086	32.190	0.009	0.009	0.000	0.000	0.000	0.000
45	A	105	GLN	0	-0.073	0.093	30.671	0.001	0.001	0.000	0.000	0.000	0.000
46	A	106	TYR	0	0.012	-0.103	28.286	0.007	0.007	0.000	0.000	0.000	0.000
47	A	106	TYR	0	-0.019	0.074	27.338	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	107	SER	0	0.150	-0.017	27.658	0.002	0.002	0.000	0.000	0.000	0.000
49	A	107	SER	0	-0.036	0.065	26.167	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	108	PRO	0	0.093	-0.059	26.709	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	109	SER	0	0.081	0.042	22.965	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	109	SER	0	-0.048	0.057	21.713	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	110	LYS	0	0.084	-0.076	22.073	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	110	LYS	1	0.770	1.028	23.376	0.163	0.163	0.000	0.000	0.000	0.000
55	A	111	SER	0	0.009	-0.121	22.698	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	111	SER	0	-0.012	0.091	26.009	0.008	0.008	0.000	0.000	0.000	0.000
57	A	112	LEU	0	0.120	-0.087	22.084	0.005	0.005	0.000	0.000	0.000	0.000
58	A	112	LEU	0	-0.083	0.119	20.589	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	113	GLN	0	0.081	-0.097	18.381	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	113	GLN	0	-0.076	0.088	17.743	0.041	0.041	0.000	0.000	0.000	0.000
61	A	114	MET	0	-0.011	-0.133	18.181	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	114	MET	0	-0.097	0.096	21.947	0.010	0.010	0.000	0.000	0.000	0.000
63	A	115	ILE	0	0.093	-0.084	19.565	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	115	ILE	0	-0.065	0.121	20.588	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	116	LEU	0	0.129	-0.095	17.066	0.007	0.007	0.000	0.000	0.000	0.000
66	A	116	LEU	0	-0.109	0.103	14.924	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	117	ARG	0	0.106	-0.085	14.511	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	117	ARG	1	0.840	1.058	14.508	0.355	0.355	0.000	0.000	0.000	0.000
69	A	118	ARG	0	0.035	-0.097	14.810	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	118	ARG	1	0.765	0.972	18.310	0.221	0.221	0.000	0.000	0.000	0.000
71	A	119	ALA	0	0.122	-0.105	16.409	0.007	0.007	0.000	0.000	0.000	0.000
72	A	119	ALA	0	-0.092	0.119	17.240	0.000	0.000	0.000	0.000	0.000	0.000
73	A	120	LEU	0	0.067	-0.112	12.437	0.040	0.040	0.000	0.000	0.000	0.000
74	A	120	LEU	0	-0.063	0.105	11.239	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	121	GLY	0	-0.035	-0.106	12.181	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	122	ASP	0	0.087	0.025	13.665	0.033	0.033	0.000	0.000	0.000	0.000
77	A	122	ASP	-1	-0.880	-0.784	17.558	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	123	PHE	0	0.106	-0.084	14.234	0.062	0.062	0.000	0.000	0.000	0.000
79	A	123	PHE	0	-0.077	0.094	12.855	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	124	GLU	0	0.072	-0.131	10.751	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	124	GLU	-1	-0.882	-0.779	7.601	-0.968	-0.968	0.000	0.000	0.000	0.000
82	A	125	ASN	0	0.132	-0.030	11.541	0.039	0.039	0.000	0.000	0.000	0.000
83	A	125	ASN	0	-0.146	0.030	14.709	0.053	0.053	0.000	0.000	0.000	0.000
84	A	126	MET	0	0.093	-0.092	14.617	0.050	0.050	0.000	0.000	0.000	0.000
85	A	126	MET	0	-0.096	0.092	16.138	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.048	-0.087	11.803	0.046	0.046	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.111	0.064	9.706	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	128	ALA	0	0.091	-0.101	12.959	0.007	0.007	0.000	0.000	0.000	0.000
89	A	128	ALA	0	-0.110	0.097	12.548	0.012	0.012	0.000	0.000	0.000	0.000
90	A	129	ASP	0	0.012	-0.108	13.628	0.052	0.052	0.000	0.000	0.000	0.000
91	A	129	ASP	-1	-0.811	-0.749	18.070	-0.186	-0.186	0.000	0.000	0.000	0.000
92	A	130	GLY	0	-0.043	-0.122	16.182	0.016	0.016	0.000	0.000	0.000	0.000
93	A	131	SER	0	0.069	-0.017	17.281	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	131	SER	0	-0.054	0.058	18.811	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	132	PHE	0	-0.002	-0.129	16.487	0.027	0.027	0.000	0.000	0.000	0.000
96	A	132	PHE	0	-0.091	0.100	14.932	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	133	ARG	0	0.073	-0.095	17.990	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.852	1.077	16.501	0.278	0.278	0.000	0.000	0.000	0.000
99	A	134	ALA	0	0.105	-0.091	19.967	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	134	ALA	0	-0.054	0.114	23.297	0.006	0.006	0.000	0.000	0.000	0.000
101	A	135	ALA	0	0.011	-0.106	20.617	0.028	0.028	0.000	0.000	0.000	0.000
102	A	135	ALA	0	-0.051	0.110	19.838	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	136	PRO	0	-0.006	-0.113	21.960	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	137	LYS	0	0.087	-0.005	20.771	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.738	1.019	19.438	0.358	0.358	0.000	0.000	0.000	0.000
106	A	138	SER	0	0.049	-0.056	21.411	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	138	SER	0	-0.043	0.050	23.801	0.007	0.007	0.000	0.000	0.000	0.000
108	A	139	TYR	0	0.044	-0.097	23.779	0.015	0.015	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.123	0.061	21.352	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	140	PRO	0	0.025	-0.089	26.354	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	141	ILE	0	0.065	0.030	28.264	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	141	ILE	0	-0.071	0.077	26.127	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	142	PRO	0	0.023	-0.099	29.211	0.011	0.011	0.000	0.000	0.000	0.000
114	A	143	HIS	0	0.020	-0.001	32.039	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	143	HIS	0	-0.084	0.100	31.519	0.006	0.006	0.000	0.000	0.000	0.000
116	A	144	THR	0	0.114	-0.061	34.888	0.008	0.008	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.045	0.070	35.801	0.003	0.003	0.000	0.000	0.000	0.000
118	A	145	ALA	0	0.126	-0.070	36.438	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.053	0.107	40.376	0.002	0.002	0.000	0.000	0.000	0.000
120	A	146	PHE	0	0.005	-0.109	38.003	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	PHE	0	-0.069	0.088	38.117	0.001	0.001	0.000	0.000	0.000	0.000
122	A	147	GLU	0	0.008	-0.145	33.769	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.938	-0.820	32.679	-0.176	-0.176	0.000	0.000	0.000	0.000
124	A	148	LYS	0	0.140	-0.073	32.952	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	148	LYS	1	0.871	1.054	32.693	0.161	0.161	0.000	0.000	0.000	0.000
126	A	149	SER	0	0.090	-0.065	29.423	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	149	SER	0	-0.034	0.092	28.096	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	150	ILE	0	0.052	-0.103	26.566	0.005	0.005	0.000	0.000	0.000	0.000
129	A	150	ILE	0	-0.053	0.116	24.698	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	151	ILE	0	0.075	-0.105	22.654	0.004	0.004	0.000	0.000	0.000	0.000
131	A	151	ILE	0	-0.112	0.095	20.196	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	VAL	0	0.125	-0.098	20.624	0.004	0.004	0.000	0.000	0.000	0.000
133	A	152	VAL	0	-0.081	0.117	19.058	0.002	0.002	0.000	0.000	0.000	0.000
134	A	153	GLN	0	0.054	-0.123	16.778	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	153	GLN	0	-0.058	0.107	16.549	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	154	THR	0	0.008	-0.060	14.189	0.093	0.093	0.000	0.000	0.000	0.000
137	A	154	THR	0	-0.064	0.049	12.904	0.050	0.050	0.000	0.000	0.000	0.000
138	A	155	SER	0	0.030	-0.079	9.799	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	155	SER	0	-0.036	0.059	8.735	0.054	0.054	0.000	0.000	0.000	0.000
140	A	156	ARG	0	0.117	-0.100	8.217	0.345	0.345	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.716	0.978	7.739	1.095	1.095	0.000	0.000	0.000	0.000
142	A	157	MET	0	0.078	-0.095	4.424	-0.936	-0.909	-0.001	-0.054	0.029	0.000
143	A	157	MET	0	-0.053	0.126	4.076	-0.295	0.060	0.030	-0.130	-0.255	0.000
144	A	158	PHE	0	0.037	-0.118	3.059	0.886	1.485	0.017	-0.262	-0.354	0.001
145	A	158	PHE	0	-0.014	0.116	3.938	0.210	0.314	-0.001	-0.032	-0.071	0.000
146	A	159	PRO	0	0.046	-0.062	2.057	-3.161	-4.861	5.289	-1.836	-1.754	-0.021
147	A	160	VAL	0	0.080	-0.014	3.563	-1.951	-1.632	0.010	-0.118	-0.211	0.000
148	A	160	VAL	0	-0.021	0.129	2.885	-0.550	0.203	0.562	-0.537	-0.777	0.007
149	A	161	SER	0	0.098	-0.049	4.253	-0.900	-0.891	0.000	-0.020	0.012	0.000
150	A	161	SER	0	0.001	0.097	8.512	0.024	0.024	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.058	-0.108	6.832	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.071	0.114	7.035	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.064	-0.083	5.969	0.251	0.251	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.094	0.088	4.611	-0.235	-0.189	-0.001	-0.009	-0.035	0.000
155	A	164	GLU	0	0.120	-0.118	7.190	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-1.000	-0.834	8.867	0.038	0.038	0.000	0.000	0.000	0.000
157	A	165	ALA	0	0.074	-0.108	9.544	0.027	0.027	0.000	0.000	0.000	0.000
158	A	165	ALA	0	-0.046	0.127	11.205	0.017	0.017	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.133	-0.072	10.471	0.147	0.147	0.000	0.000	0.000	0.000
160	A	166	ALA	0	-0.101	0.070	10.035	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	167	ARG	0	0.031	-0.116	10.964	0.099	0.099	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.737	0.976	8.934	1.173	1.173	0.000	0.000	0.000	0.000
163	A	168	ASN	0	0.062	-0.074	12.361	0.045	0.045	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.132	0.049	13.107	0.057	0.057	0.000	0.000	0.000	0.000
165	A	169	HIS	0	0.020	-0.102	15.155	0.082	0.082	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.051	0.079	16.102	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.060	-0.094	15.256	0.075	0.075	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.101	0.067	13.365	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ASP	0	0.083	-0.091	14.626	0.036	0.036	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.846	-0.777	13.760	-0.734	-0.734	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.029	-0.085	15.963	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.022	-0.018	17.891	0.046	0.046	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.050	0.105	19.831	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.006	-0.088	14.993	0.032	0.032	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.027	-0.028	16.027	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.051	0.113	19.107	0.009	0.009	0.000	0.000	0.000	0.000
177	A	176	GLU	0	0.056	-0.119	15.406	0.040	0.040	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.935	-0.798	14.583	-0.572	-0.572	0.000	0.000	0.000	0.000
179	A	177	THR	0	0.075	-0.067	13.973	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	177	THR	0	-0.031	0.075	15.334	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	178	ALA	0	0.139	-0.074	10.556	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	178	ALA	0	-0.065	0.112	9.660	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	179	ARG	0	0.123	-0.086	11.337	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	179	ARG	1	0.851	1.065	14.513	0.613	0.613	0.000	0.000	0.000	0.000
185	A	180	ALA	0	0.050	-0.120	13.699	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	180	ALA	0	-0.068	0.123	16.220	0.019	0.019	0.000	0.000	0.000	0.000
187	A	181	PHE	0	0.089	-0.083	12.072	0.108	0.108	0.000	0.000	0.000	0.000
188	A	181	PHE	0	-0.079	0.095	7.937	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	182	GLY	0	0.055	-0.085	11.309	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	183	HIS	0	0.085	0.024	11.996	0.029	0.029	0.000	0.000	0.000	0.000
191	A	183	HIS	0	-0.084	0.075	16.511	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	184	LYS	0	0.057	-0.092	15.624	0.069	0.069	0.000	0.000	0.000	0.000
193	A	184	LYS	1	0.758	1.003	15.456	0.552	0.552	0.000	0.000	0.000	0.000
194	A	185	LEU	0	0.147	-0.056	12.342	0.143	0.143	0.000	0.000	0.000	0.000
195	A	185	LEU	0	-0.119	0.093	9.340	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	186	ALA	0	0.102	-0.108	13.839	0.052	0.052	0.000	0.000	0.000	0.000
197	A	186	ALA	0	-0.091	0.094	14.433	0.000	0.000	0.000	0.000	0.000	0.000
198	A	187	THR	0	-0.039	-0.108	15.263	0.063	0.063	0.000	0.000	0.000	0.000
199	A	187	THR	0	-0.075	0.042	18.495	0.024	0.024	0.000	0.000	0.000	0.000
200	A	188	ALA	0	0.136	-0.070	17.545	0.069	0.069	0.000	0.000	0.000	0.000
201	A	188	ALA	0	-0.027	0.114	16.729	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	189	ALA	0	0.085	-0.093	15.679	0.078	0.078	0.000	0.000	0.000	0.000
203	A	189	ALA	0	-0.083	0.102	14.826	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	190	LEU	0	0.079	-0.110	16.974	0.054	0.054	0.000	0.000	0.000	0.000
205	A	190	LEU	0	-0.117	0.090	18.347	0.001	0.001	0.000	0.000	0.000	0.000
206	A	191	ALA	0	0.102	-0.108	19.960	0.044	0.044	0.000	0.000	0.000	0.000
207	A	191	ALA	0	-0.083	0.108	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	192	CYS	0	0.060	-0.092	20.117	0.044	0.044	0.000	0.000	0.000	0.000
209	A	192	CYS	0	-0.124	0.093	19.163	0.013	0.013	0.000	0.000	0.000	0.000
210	A	193	PHE	0	0.091	-0.074	20.758	0.036	0.036	0.000	0.000	0.000	0.000
211	A	193	PHE	0	-0.086	0.077	20.252	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	194	PHE	0	0.044	-0.110	22.074	0.028	0.028	0.000	0.000	0.000	0.000
213	A	194	PHE	0	-0.028	0.094	23.582	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	195	ALA	0	0.122	-0.074	24.912	0.024	0.024	0.000	0.000	0.000	0.000
215	A	195	ALA	0	-0.083	0.107	25.052	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	196	ARG	0	0.110	-0.067	24.697	0.022	0.022	0.000	0.000	0.000	0.000
217	A	196	ARG	1	0.798	1.018	20.278	0.228	0.228	0.000	0.000	0.000	0.000
218	A	197	GLU	0	0.141	-0.078	26.038	0.019	0.019	0.000	0.000	0.000	0.000
219	A	197	GLU	-1	-0.793	-0.714	26.465	-0.186	-0.186	0.000	0.000	0.000	0.000
220	A	198	LYS	0	0.053	-0.089	27.870	0.016	0.016	0.000	0.000	0.000	0.000
221	A	198	LYS	1	0.879	1.067	29.978	0.142	0.142	0.000	0.000	0.000	0.000
222	A	199	ALA	0	0.032	-0.123	29.439	0.012	0.012	0.000	0.000	0.000	0.000
223	A	199	ALA	0	-0.075	0.104	28.890	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	200	THR	0	-0.071	-0.107	30.399	0.010	0.010	0.000	0.000	0.000	0.000
225	A	200	THR	0	-0.064	0.055	28.917	0.000	0.000	0.000	0.000	0.000	0.000
226	A	201	ASN	0	0.053	-0.077	31.534	0.005	0.005	0.000	0.000	0.000	0.000
227	A	201	ASN	0	-0.095	0.073	35.254	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	202	SER	0	-0.008	-0.138	30.481	0.006	0.006	0.000	0.000	0.000	0.000
229	A	202	SER	0	0.026	0.006	30.963	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ILE)