FMO DATABASE

FMODB ID: 16MRZ

Calculation Name: 2R2C-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R2C

Chain ID: B

ChEMBL ID:

UniProt ID: Q9S3Q1

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	OptHSide
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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846709.584762
FMO2-HF: Nuclear repulsion	804061.6002
FMO2-HF: Total energy	-42647.984562
FMO2-MP2: Total energy	-42773.964196

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(B:53:ALA)

Summations of interaction energy for fragment #1(B:53:ALA)

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.
-0.61	1.636	0.018	-0.833	-1.43	0.006

Interaction energy analysis for fragmet #1(B:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.172 / q_NPA : 0.025

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	B	54	LYS	1	0.816	1.044	3.497	-2.748	-2.263	0.025	-0.216	-0.294	0.001
5	B	55	ILE	0	0.050	-0.109	3.624	-1.707	-0.051	-0.007	-0.930	-0.719	0.005
6	B	55	ILE	0	-0.051	0.096	5.260	0.192	0.192	0.000	0.000	0.000	0.000
7	B	56	ASN	0	0.063	-0.056	4.786	-0.805	-0.667	-0.002	-0.008	-0.129	0.000
8	B	56	ASN	0	-0.124	0.054	4.855	-0.256	-0.230	-0.001	-0.002	-0.022	0.000
9	B	57	ILE	0	0.114	-0.097	6.820	0.314	0.314	0.000	0.000	0.000	0.000
10	B	57	ILE	0	-0.114	0.101	9.423	0.039	0.039	0.000	0.000	0.000	0.000
11	B	58	PHE	0	0.075	-0.090	10.136	-0.105	-0.105	0.000	0.000	0.000	0.000
12	B	58	PHE	0	-0.125	0.069	9.685	-0.046	-0.046	0.000	0.000	0.000	0.000
13	B	59	ALA	0	0.105	-0.101	13.046	0.067	0.067	0.000	0.000	0.000	0.000
14	B	59	ALA	0	-0.033	0.109	15.921	0.014	0.014	0.000	0.000	0.000	0.000
15	B	60	VAL	0	0.029	-0.119	16.558	-0.045	-0.045	0.000	0.000	0.000	0.000
16	B	60	VAL	0	-0.053	0.113	18.791	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	61	ALA	0	0.085	-0.095	19.964	0.015	0.015	0.000	0.000	0.000	0.000
18	B	61	ALA	0	-0.034	0.119	21.728	0.005	0.005	0.000	0.000	0.000	0.000
19	B	62	GLU	0	0.051	-0.110	22.856	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	62	GLU	-1	-0.893	-0.816	25.862	-0.236	-0.236	0.000	0.000	0.000	0.000
21	B	63	TYR	0	0.107	-0.087	26.453	0.006	0.006	0.000	0.000	0.000	0.000
22	B	63	TYR	0	-0.110	0.076	28.975	0.004	0.004	0.000	0.000	0.000	0.000
23	B	64	THR	0	-0.002	-0.100	29.995	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	64	THR	0	-0.049	0.066	29.738	0.000	0.000	0.000	0.000	0.000	0.000
25	B	65	ASP	0	0.051	-0.100	32.208	0.002	0.002	0.000	0.000	0.000	0.000
26	B	65	ASP	-1	-0.903	-0.843	35.359	-0.091	-0.091	0.000	0.000	0.000	0.000
27	B	66	THR	0	-0.025	-0.089	33.953	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	66	THR	0	-0.032	0.061	37.329	0.001	0.001	0.000	0.000	0.000	0.000
29	B	67	GLN	0	0.079	-0.077	33.716	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	67	GLN	0	-0.160	0.067	34.916	0.002	0.002	0.000	0.000	0.000	0.000
31	B	68	LYS	0	0.154	-0.075	32.196	0.007	0.007	0.000	0.000	0.000	0.000
32	B	68	LYS	1	0.809	1.040	32.971	0.080	0.080	0.000	0.000	0.000	0.000
33	B	69	ILE	0	0.046	-0.087	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	69	ILE	0	-0.073	0.115	25.591	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	70	LYS	0	0.154	-0.091	26.778	0.015	0.015	0.000	0.000	0.000	0.000
36	B	70	LYS	1	0.717	0.993	25.742	0.225	0.225	0.000	0.000	0.000	0.000
37	B	71	VAL	0	0.048	-0.120	22.535	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	71	VAL	0	-0.061	0.118	20.454	0.001	0.001	0.000	0.000	0.000	0.000
39	B	72	THR	0	0.047	-0.078	20.938	0.028	0.028	0.000	0.000	0.000	0.000
40	B	72	THR	0	-0.055	0.065	20.357	0.006	0.006	0.000	0.000	0.000	0.000
41	B	73	VAL	0	0.062	-0.097	16.900	-0.043	-0.043	0.000	0.000	0.000	0.000
42	B	73	VAL	0	-0.059	0.109	15.292	0.008	0.008	0.000	0.000	0.000	0.000
43	B	74	LYS	0	0.129	-0.095	15.143	0.075	0.075	0.000	0.000	0.000	0.000
44	B	74	LYS	1	0.725	1.001	14.980	0.486	0.486	0.000	0.000	0.000	0.000
45	B	75	GLY	0	0.042	-0.076	11.298	-0.087	-0.087	0.000	0.000	0.000	0.000
46	B	76	LYS	0	0.096	0.002	9.836	0.232	0.232	0.000	0.000	0.000	0.000
47	B	76	LYS	1	0.838	1.057	10.062	1.343	1.343	0.000	0.000	0.000	0.000
48	B	77	ILE	0	0.143	-0.081	8.074	-0.588	-0.588	0.000	0.000	0.000	0.000
49	B	77	ILE	0	-0.102	0.097	8.262	0.056	0.056	0.000	0.000	0.000	0.000
50	B	78	LEU	0	-0.011	-0.172	6.178	0.482	0.482	0.000	0.000	0.000	0.000
51	B	78	LEU	0	-0.086	0.131	3.444	0.263	0.053	0.005	0.334	-0.128	0.000
52	B	79	GLU	0	0.117	-0.133	7.546	0.391	0.391	0.000	0.000	0.000	0.000
53	B	79	GLU	-1	-1.009	-0.828	10.722	-0.705	-0.705	0.000	0.000	0.000	0.000
54	B	80	GLY	0	-0.039	-0.120	8.678	-0.160	-0.160	0.000	0.000	0.000	0.000
55	B	81	ASN	0	0.015	0.000	7.169	0.354	0.354	0.000	0.000	0.000	0.000
56	B	81	ASN	0	-0.067	0.092	5.097	0.945	0.945	0.000	0.000	0.000	0.000
57	B	82	THR	0	0.031	-0.076	8.509	-0.231	-0.231	0.000	0.000	0.000	0.000
58	B	82	THR	0	-0.029	0.068	11.557	0.088	0.088	0.000	0.000	0.000	0.000
59	B	83	LEU	0	0.063	-0.133	8.899	0.402	0.402	0.000	0.000	0.000	0.000
60	B	83	LEU	0	-0.058	0.137	7.129	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	84	PRO	0	-0.003	-0.091	9.805	-0.143	-0.143	0.000	0.000	0.000	0.000
62	B	85	LYS	0	0.205	0.052	12.431	-0.060	-0.060	0.000	0.000	0.000	0.000
63	B	85	LYS	1	0.717	0.986	16.596	-0.141	-0.141	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.032	-0.095	12.378	0.087	0.087	0.000	0.000	0.000	0.000
65	B	86	SER	0	0.005	0.054	11.520	0.034	0.034	0.000	0.000	0.000	0.000
66	B	87	MET	0	0.036	-0.129	13.824	-0.072	-0.072	0.000	0.000	0.000	0.000
67	B	87	MET	0	-0.089	0.132	16.208	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	88	VAL	0	0.149	-0.067	13.923	0.047	0.047	0.000	0.000	0.000	0.000
69	B	88	VAL	0	-0.113	0.092	14.105	-0.016	-0.016	0.000	0.000	0.000	0.000
70	B	89	GLN	0	0.081	-0.102	15.096	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	89	GLN	0	-0.102	0.105	16.523	0.035	0.035	0.000	0.000	0.000	0.000
72	B	90	VAL	0	0.068	-0.114	16.336	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	90	VAL	0	-0.096	0.088	17.811	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	91	TYR	0	0.058	-0.120	18.971	0.023	0.023	0.000	0.000	0.000	0.000
75	B	91	TYR	0	-0.089	0.074	18.593	0.006	0.006	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.152	-0.065	20.906	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	92	LEU	0	-0.098	0.096	25.043	0.000	0.000	0.000	0.000	0.000	0.000
78	B	93	LEU	0	-0.006	-0.146	22.905	0.028	0.028	0.000	0.000	0.000	0.000
79	B	93	LEU	0	-0.058	0.117	19.598	0.003	0.003	0.000	0.000	0.000	0.000
80	B	94	GLU	0	0.168	-0.084	24.113	-0.020	-0.020	0.000	0.000	0.000	0.000
81	B	94	GLU	-1	-0.905	-0.773	28.485	-0.049	-0.049	0.000	0.000	0.000	0.000
82	B	95	ASP	0	-0.142	-0.197	26.780	0.023	0.023	0.000	0.000	0.000	0.000
83	B	95	ASP	-1	-0.800	-0.866	26.104	-0.082	-0.082	0.000	0.000	0.000	0.000
84	B	115	HIS	0	0.147	0.030	23.232	0.005	0.005	0.000	0.000	0.000	0.000
85	B	115	HIS	0	-0.113	0.066	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	116	VAL	0	0.005	-0.133	24.579	0.019	0.019	0.000	0.000	0.000	0.000
87	B	116	VAL	0	-0.108	0.110	27.666	0.002	0.002	0.000	0.000	0.000	0.000
88	B	117	LEU	0	0.179	-0.099	24.251	-0.022	-0.022	0.000	0.000	0.000	0.000
89	B	117	LEU	0	-0.134	0.110	22.300	0.003	0.003	0.000	0.000	0.000	0.000
90	B	118	ARG	0	-0.014	-0.154	24.961	0.013	0.013	0.000	0.000	0.000	0.000
91	B	118	ARG	1	0.720	1.013	27.148	0.036	0.036	0.000	0.000	0.000	0.000
92	B	119	GLY	0	-0.004	-0.113	25.547	0.004	0.004	0.000	0.000	0.000	0.000
93	B	120	ALA	0	0.155	0.020	23.219	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	120	ALA	0	-0.106	0.116	23.737	0.004	0.004	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.036	-0.119	23.166	0.011	0.011	0.000	0.000	0.000	0.000
96	B	121	VAL	0	-0.112	0.085	22.585	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	122	ASN	0	0.066	-0.080	22.214	0.000	0.000	0.000	0.000	0.000	0.000
98	B	122	ASN	0	-0.107	0.049	19.025	0.011	0.011	0.000	0.000	0.000	0.000
99	B	123	GLY	0	0.049	-0.085	22.904	0.008	0.008	0.000	0.000	0.000	0.000
100	B	124	ILE	0	0.067	-0.020	22.881	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	124	ILE	0	-0.064	0.105	24.119	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	125	TRP	0	0.057	-0.099	20.507	0.013	0.013	0.000	0.000	0.000	0.000
103	B	125	TRP	0	-0.062	0.102	19.113	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	126	GLY	0	0.080	-0.041	18.859	0.015	0.015	0.000	0.000	0.000	0.000
105	B	127	GLU	0	0.030	-0.053	18.779	0.021	0.021	0.000	0.000	0.000	0.000
106	B	127	GLU	-1	-0.839	-0.749	19.932	-0.120	-0.120	0.000	0.000	0.000	0.000
107	B	128	GLU	0	0.187	-0.049	17.754	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	128	GLU	-1	-0.912	-0.772	17.823	0.083	0.083	0.000	0.000	0.000	0.000
109	B	129	PHE	0	0.053	-0.100	13.965	-0.050	-0.050	0.000	0.000	0.000	0.000
110	B	129	PHE	0	-0.071	0.095	11.773	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	130	VAL	0	0.048	-0.124	15.431	0.046	0.046	0.000	0.000	0.000	0.000
112	B	130	VAL	0	-0.106	0.112	18.026	0.002	0.002	0.000	0.000	0.000	0.000
113	B	131	ASN	0	0.188	-0.046	13.683	-0.051	-0.051	0.000	0.000	0.000	0.000
114	B	131	ASN	0	-0.087	0.063	12.660	-0.116	-0.116	0.000	0.000	0.000	0.000
115	B	132	LEU	0	-0.013	-0.085	14.106	0.052	0.052	0.000	0.000	0.000	0.000
116	B	132	LEU	0	-0.097	0.070	14.033	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	133	LYS	0	0.145	-0.070	15.863	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	133	LYS	1	0.790	1.028	17.929	0.164	0.164	0.000	0.000	0.000	0.000
119	B	134	ASP	0	0.044	-0.100	17.487	-0.047	-0.047	0.000	0.000	0.000	0.000
120	B	134	ASP	-1	-0.933	-0.820	19.310	-0.417	-0.417	0.000	0.000	0.000	0.000
121	B	135	TYR	0	0.009	-0.131	19.304	0.041	0.041	0.000	0.000	0.000	0.000
122	B	135	TYR	0	-0.136	0.048	16.575	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	136	LEU	0	0.175	-0.079	20.846	-0.032	-0.032	0.000	0.000	0.000	0.000
124	B	136	LEU	0	-0.144	0.090	24.368	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	137	TYR	0	0.016	-0.128	23.865	0.022	0.022	0.000	0.000	0.000	0.000
126	B	137	TYR	0	-0.095	0.068	19.945	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	138	THR	0	0.053	-0.036	25.205	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	138	THR	0	-0.052	0.045	28.860	0.003	0.003	0.000	0.000	0.000	0.000
129	B	139	TYR	0	0.085	-0.110	27.966	0.010	0.010	0.000	0.000	0.000	0.000
130	B	139	TYR	0	-0.047	0.114	27.109	0.000	0.000	0.000	0.000	0.000	0.000
131	B	140	ALA	0	0.116	-0.085	29.223	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	140	ALA	0	-0.103	0.096	33.518	0.002	0.002	0.000	0.000	0.000	0.000
133	B	141	VAL	0	0.067	-0.122	31.132	0.010	0.010	0.000	0.000	0.000	0.000
134	B	141	VAL	0	-0.073	0.113	29.179	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	142	GLU	0	0.035	-0.111	31.805	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	142	GLU	-1	-0.936	-0.820	34.681	-0.054	-0.054	0.000	0.000	0.000	0.000
137	B	143	PRO	0	0.042	-0.060	33.405	0.002	0.002	0.000	0.000	0.000	0.000
138	B	144	LEU	0	0.086	-0.016	35.044	0.002	0.002	0.000	0.000	0.000	0.000
139	B	144	LEU	0	-0.062	0.104	32.713	0.001	0.001	0.000	0.000	0.000	0.000
140	B	145	SER	0	0.028	-0.079	36.047	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	145	SER	0	-0.037	0.060	39.862	0.000	0.000	0.000	0.000	0.000	0.000
142	B	146	GLY	0	-0.010	-0.095	39.786	0.002	0.002	0.000	0.000	0.000	0.000
143	B	147	MET	0	0.022	0.005	38.042	0.001	0.001	0.000	0.000	0.000	0.000
144	B	147	MET	0	-0.070	0.100	35.806	0.001	0.001	0.000	0.000	0.000	0.000
145	B	148	SER	0	0.095	-0.082	39.184	0.000	0.000	0.000	0.000	0.000	0.000
146	B	148	SER	0	-0.042	0.074	38.945	0.000	0.000	0.000	0.000	0.000	0.000
147	B	149	PHE	0	0.085	-0.090	35.648	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	PHE	0	-0.060	0.110	32.276	0.000	0.000	0.000	0.000	0.000	0.000
149	B	150	VAL	0	0.048	-0.110	34.310	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	VAL	0	-0.101	0.110	33.099	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	ALA	0	0.158	-0.081	31.893	0.001	0.001	0.000	0.000	0.000	0.000
152	B	151	ALA	0	-0.062	0.116	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	152	GLU	0	0.046	-0.142	29.256	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	152	GLU	-1	-0.953	-0.835	29.902	-0.117	-0.117	0.000	0.000	0.000	0.000
155	B	153	ASN	0	0.079	-0.071	28.252	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	153	ASN	0	-0.130	0.054	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	154	TYR	0	0.084	-0.079	26.863	0.010	0.010	0.000	0.000	0.000	0.000
158	B	154	TYR	0	-0.151	0.031	27.104	0.001	0.001	0.000	0.000	0.000	0.000
159	B	155	SER	0	-0.031	-0.089	22.671	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	155	SER	0	0.003	0.089	21.691	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	156	ILE	0	0.070	-0.099	20.751	0.035	0.035	0.000	0.000	0.000	0.000
162	B	156	ILE	0	-0.091	0.090	18.947	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	157	VAL	0	0.163	-0.063	16.848	-0.054	-0.054	0.000	0.000	0.000	0.000
164	B	157	VAL	0	-0.094	0.108	15.177	0.007	0.007	0.000	0.000	0.000	0.000
165	B	158	ALA	0	0.089	-0.100	15.211	0.068	0.068	0.000	0.000	0.000	0.000
166	B	158	ALA	0	-0.085	0.091	14.961	-0.012	-0.012	0.000	0.000	0.000	0.000
167	B	159	PHE	0	0.014	-0.104	11.558	-0.119	-0.119	0.000	0.000	0.000	0.000
168	B	159	PHE	0	-0.078	0.096	11.570	0.017	0.017	0.000	0.000	0.000	0.000
169	B	160	VAL	0	0.096	-0.104	10.280	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	160	VAL	0	-0.088	0.098	9.262	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	161	TYR	0	0.071	-0.082	9.698	0.140	0.140	0.000	0.000	0.000	0.000
172	B	161	TYR	0	-0.122	0.053	12.365	-0.011	-0.011	0.000	0.000	0.000	0.000
173	B	162	ASP	0	0.172	-0.091	11.474	-0.161	-0.161	0.000	0.000	0.000	0.000
174	B	162	ASP	-1	-0.874	-0.755	11.260	0.822	0.822	0.000	0.000	0.000	0.000
175	B	163	VAL	0	0.024	-0.105	12.744	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	163	VAL	0	-0.092	0.079	16.117	-0.014	-0.014	0.000	0.000	0.000	0.000
177	B	164	GLN	0	0.041	-0.095	15.779	-0.056	-0.056	0.000	0.000	0.000	0.000
178	B	164	GLN	0	-0.135	0.055	16.578	-0.020	-0.020	0.000	0.000	0.000	0.000
179	B	165	THR	0	0.013	-0.096	14.448	-0.070	-0.070	0.000	0.000	0.000	0.000
180	B	165	THR	0	-0.008	0.062	12.549	-0.013	-0.013	0.000	0.000	0.000	0.000
181	B	166	PHE	0	0.042	-0.063	14.603	0.051	0.051	0.000	0.000	0.000	0.000
182	B	166	PHE	0	-0.120	0.088	15.894	-0.023	-0.023	0.000	0.000	0.000	0.000
183	B	167	GLU	0	0.179	-0.120	10.515	-0.144	-0.144	0.000	0.000	0.000	0.000
184	B	167	GLU	-1	-1.012	-0.844	7.565	2.652	2.652	0.000	0.000	0.000	0.000
185	B	168	VAL	0	0.056	-0.118	9.581	-0.048	-0.048	0.000	0.000	0.000	0.000
186	B	168	VAL	0	-0.094	0.106	9.063	-0.035	-0.035	0.000	0.000	0.000	0.000
187	B	169	TYR	0	0.019	-0.098	5.693	0.418	0.418	0.000	0.000	0.000	0.000
188	B	169	TYR	0	-0.134	0.019	5.588	-0.016	-0.016	0.000	0.000	0.000	0.000
189	B	170	ASP	0	0.083	-0.114	4.548	0.285	0.436	-0.002	-0.011	-0.138	0.000
190	B	170	ASP	-1	-0.859	-0.792	5.665	-1.894	-1.894	0.000	0.000	0.000	0.000
191	B	171	VAL	0	0.057	-0.132	6.927	0.186	0.186	0.000	0.000	0.000	0.000
192	B	171	VAL	0	-0.074	0.091	9.554	0.028	0.028	0.000	0.000	0.000	0.000
193	B	172	VAL	0	0.065	-0.091	10.151	-0.190	-0.190	0.000	0.000	0.000	0.000
194	B	172	VAL	0	-0.093	0.119	11.467	0.000	0.000	0.000	0.000	0.000	0.000
195	B	173	HIS	0	0.114	-0.085	12.634	0.090	0.090	0.000	0.000	0.000	0.000
196	B	173	HIS	0	-0.124	0.067	15.834	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	174	VAL	0	-0.010	-0.143	16.074	-0.050	-0.050	0.000	0.000	0.000	0.000
198	B	174	VAL	0	-0.086	0.119	16.399	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	175	LYS	0	0.168	-0.068	18.636	0.044	0.044	0.000	0.000	0.000	0.000
200	B	175	LYS	1	0.893	1.054	21.776	0.240	0.240	0.000	0.000	0.000	0.000
201	B	176	ILE	0	0.067	-0.108	22.280	-0.029	-0.029	0.000	0.000	0.000	0.000
202	B	176	ILE	0	-0.097	0.123	24.119	0.000	0.000	0.000	0.000	0.000	0.000
203	B	177	ASN	0	0.049	-0.092	24.888	0.019	0.019	0.000	0.000	0.000	0.000
204	B	177	ASN	0	-0.133	0.059	22.659	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	178	PRO	0	0.057	-0.095	26.461	0.011	0.011	0.000	0.000	0.000	0.000
206	B	179	GLN	0	0.171	0.051	29.914	-0.015	-0.015	0.000	0.000	0.000	0.000
207	B	179	GLN	0	-0.132	0.089	33.394	0.005	0.005	0.000	0.000	0.000	0.000
208	B	180	SER	0	-0.148	-0.169	30.514	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	180	SER	0	0.068	0.045	33.667	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:53:ALA)