FMO DATABASE

FMODB ID: 5R97Z

Calculation Name: 3C5R-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q99728

Base Structure: X-ray

Registration Date: 2025-07-11

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1040779.41964
FMO2-HF: Nuclear repulsion	993093.709582
FMO2-HF: Total energy	-47685.710058
FMO2-MP2: Total energy	-47826.64955

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-2.084	2.202	1.472	-1.804	-3.952	-0.005

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.007

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	-1	PHE	0	-0.097	0.081	2.580	-2.406	-0.320	1.484	-0.962	-2.607	-0.008
4	A	0	THR	0	0.010	-0.111	3.802	-0.884	0.906	-0.015	-0.750	-1.025	0.003
5	A	0	THR	0	0.031	0.113	3.752	-0.227	0.018	0.004	-0.054	-0.194	0.000
6	A	425	ASN	0	0.070	-0.040	6.029	0.023	0.023	0.000	0.000	0.000	0.000
7	A	425	ASN	0	-0.109	0.034	10.434	0.031	0.031	0.000	0.000	0.000	0.000
8	A	426	HIS	0	0.092	-0.066	9.227	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	426	HIS	0	-0.043	0.078	13.262	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	427	ARG	0	0.007	-0.121	11.535	0.038	0.038	0.000	0.000	0.000	0.000
11	A	427	ARG	1	0.784	0.988	12.571	0.287	0.287	0.000	0.000	0.000	0.000
12	A	428	GLY	0	0.042	-0.082	7.380	0.126	0.126	0.000	0.000	0.000	0.000
13	A	429	GLU	0	0.090	-0.034	7.410	0.157	0.157	0.000	0.000	0.000	0.000
14	A	429	GLU	-1	-0.834	-0.723	9.959	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	430	THR	0	0.036	-0.075	5.392	-0.497	-0.509	-0.002	-0.005	0.018	0.000
16	A	430	THR	0	-0.031	0.056	3.670	-0.050	0.127	0.001	-0.033	-0.144	0.000
17	A	431	LEU	0	0.139	-0.085	6.121	0.177	0.177	0.000	0.000	0.000	0.000
18	A	431	LEU	0	-0.079	0.122	7.827	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	432	LEU	0	0.109	-0.106	7.413	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	432	LEU	0	-0.044	0.135	8.025	0.023	0.023	0.000	0.000	0.000	0.000
21	A	433	HIS	0	0.047	-0.110	8.617	0.050	0.050	0.000	0.000	0.000	0.000
22	A	433	HIS	0	-0.016	0.132	7.719	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	434	ILE	0	0.134	-0.037	10.357	0.040	0.040	0.000	0.000	0.000	0.000
24	A	434	ILE	0	-0.124	0.071	10.086	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	435	ALA	0	0.084	-0.119	11.893	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	435	ALA	0	-0.048	0.112	12.619	0.003	0.003	0.000	0.000	0.000	0.000
27	A	436	SER	0	-0.001	-0.119	13.105	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	436	SER	0	-0.056	0.068	12.655	0.030	0.030	0.000	0.000	0.000	0.000
29	A	437	ILE	0	0.105	-0.073	14.622	0.021	0.021	0.000	0.000	0.000	0.000
30	A	437	ILE	0	-0.130	0.085	13.978	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	438	LYS	0	0.010	-0.114	16.356	0.005	0.005	0.000	0.000	0.000	0.000
32	A	438	LYS	1	0.861	1.051	15.782	0.156	0.156	0.000	0.000	0.000	0.000
33	A	439	GLY	0	0.026	-0.070	17.648	0.000	0.000	0.000	0.000	0.000	0.000
34	A	440	ASP	0	0.140	-0.001	17.413	0.007	0.007	0.000	0.000	0.000	0.000
35	A	440	ASP	-1	-0.998	-0.803	16.459	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	441	ILE	0	0.104	-0.085	16.923	0.014	0.014	0.000	0.000	0.000	0.000
37	A	441	ILE	0	-0.083	0.088	20.279	0.001	0.001	0.000	0.000	0.000	0.000
38	A	442	PRO	0	0.010	-0.107	17.910	0.021	0.021	0.000	0.000	0.000	0.000
39	A	443	SER	0	0.030	0.032	14.828	0.023	0.023	0.000	0.000	0.000	0.000
40	A	443	SER	0	-0.073	0.017	13.748	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	444	VAL	0	0.087	-0.096	13.320	0.023	0.023	0.000	0.000	0.000	0.000
42	A	444	VAL	0	-0.084	0.107	13.877	0.003	0.003	0.000	0.000	0.000	0.000
43	A	445	GLU	0	0.118	-0.094	13.860	0.069	0.069	0.000	0.000	0.000	0.000
44	A	445	GLU	-1	-1.011	-0.860	18.000	0.111	0.111	0.000	0.000	0.000	0.000
45	A	446	TYR	0	0.112	-0.090	14.839	0.046	0.046	0.000	0.000	0.000	0.000
46	A	446	TYR	0	-0.125	0.073	12.161	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	447	LEU	0	0.057	-0.090	10.683	0.013	0.013	0.000	0.000	0.000	0.000
48	A	447	LEU	0	-0.080	0.082	8.396	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	448	LEU	0	0.082	-0.101	10.803	0.127	0.127	0.000	0.000	0.000	0.000
50	A	448	LEU	0	-0.087	0.091	11.442	0.002	0.002	0.000	0.000	0.000	0.000
51	A	449	GLN	0	0.054	-0.115	12.823	0.061	0.061	0.000	0.000	0.000	0.000
52	A	449	GLN	0	-0.088	0.087	15.440	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	450	ASN	0	-0.006	-0.088	11.808	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	450	ASN	0	-0.158	0.045	11.131	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	451	GLY	0	0.012	-0.100	9.865	0.001	0.001	0.000	0.000	0.000	0.000
56	A	452	SER	0	-0.001	-0.008	6.884	0.302	0.302	0.000	0.000	0.000	0.000
57	A	452	SER	0	-0.069	0.052	7.349	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	453	ASP	0	0.096	-0.109	6.855	-0.369	-0.369	0.000	0.000	0.000	0.000
59	A	453	ASP	-1	-0.925	-0.798	7.305	1.468	1.468	0.000	0.000	0.000	0.000
60	A	454	PRO	0	-0.051	-0.118	7.929	0.185	0.185	0.000	0.000	0.000	0.000
61	A	455	ASN	0	0.041	0.001	10.391	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	455	ASN	0	-0.145	0.062	11.496	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	456	VAL	0	0.119	-0.117	7.216	0.143	0.143	0.000	0.000	0.000	0.000
64	A	456	VAL	0	-0.086	0.122	5.171	0.060	0.060	0.000	0.000	0.000	0.000
65	A	457	LYS	0	0.062	-0.121	8.265	-0.212	-0.212	0.000	0.000	0.000	0.000
66	A	457	LYS	1	0.813	1.034	10.000	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	458	ASP	0	0.012	-0.067	7.979	0.098	0.098	0.000	0.000	0.000	0.000
68	A	458	ASP	-1	-0.838	-0.830	10.501	0.006	0.006	0.000	0.000	0.000	0.000
69	A	459	HIS	0	0.104	-0.087	9.741	0.078	0.078	0.000	0.000	0.000	0.000
70	A	459	HIS	0	-0.131	0.068	8.216	0.078	0.078	0.000	0.000	0.000	0.000
71	A	460	ALA	0	0.115	-0.091	11.492	0.032	0.032	0.000	0.000	0.000	0.000
72	A	460	ALA	0	-0.116	0.094	15.053	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	461	GLY	0	-0.036	-0.136	12.997	0.013	0.013	0.000	0.000	0.000	0.000
74	A	462	TRP	0	0.040	-0.045	13.784	0.074	0.074	0.000	0.000	0.000	0.000
75	A	462	TRP	0	-0.068	0.126	13.745	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	463	THR	0	-0.008	-0.076	11.639	0.030	0.030	0.000	0.000	0.000	0.000
77	A	463	THR	0	-0.029	0.055	12.437	0.002	0.002	0.000	0.000	0.000	0.000
78	A	464	PRO	0	0.030	-0.092	9.858	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	465	LEU	0	0.158	0.025	12.644	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	465	LEU	0	-0.082	0.112	15.615	0.006	0.006	0.000	0.000	0.000	0.000
81	A	466	HIS	0	0.067	-0.097	15.692	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	466	HIS	0	-0.095	0.097	16.089	0.033	0.033	0.000	0.000	0.000	0.000
83	A	467	GLU	0	0.079	-0.088	15.610	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	467	GLU	-1	-0.935	-0.844	13.857	0.028	0.028	0.000	0.000	0.000	0.000
85	A	468	ALA	0	0.157	-0.057	16.742	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	468	ALA	0	-0.077	0.086	17.018	0.005	0.005	0.000	0.000	0.000	0.000
87	A	469	CYS	0	0.062	-0.149	18.505	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	469	CYS	0	-0.182	0.082	19.505	0.003	0.003	0.000	0.000	0.000	0.000
89	A	470	ASN	0	0.140	-0.023	20.406	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	470	ASN	0	-0.154	0.037	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	471	HIS	0	-0.015	-0.119	20.832	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	471	HIS	0	-0.141	0.054	18.797	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	472	GLY	0	0.063	-0.085	22.240	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	473	HIS	0	0.079	0.012	20.941	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	473	HIS	0	-0.135	0.095	19.404	0.007	0.007	0.000	0.000	0.000	0.000
96	A	474	LEU	0	0.207	-0.088	21.369	0.022	0.022	0.000	0.000	0.000	0.000
97	A	474	LEU	0	-0.090	0.110	25.151	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	475	LYS	0	0.073	-0.099	22.728	0.018	0.018	0.000	0.000	0.000	0.000
99	A	475	LYS	1	0.820	1.043	21.722	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	476	VAL	0	0.079	-0.098	18.515	0.017	0.017	0.000	0.000	0.000	0.000
101	A	476	VAL	0	-0.044	0.117	16.379	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	477	VAL	0	0.086	-0.108	17.994	0.039	0.039	0.000	0.000	0.000	0.000
103	A	477	VAL	0	-0.089	0.108	19.889	0.000	0.000	0.000	0.000	0.000	0.000
104	A	478	GLU	0	0.118	-0.090	19.439	0.035	0.035	0.000	0.000	0.000	0.000
105	A	478	GLU	-1	-0.953	-0.835	22.449	0.132	0.132	0.000	0.000	0.000	0.000
106	A	479	LEU	0	0.042	-0.103	18.268	0.015	0.015	0.000	0.000	0.000	0.000
107	A	479	LEU	0	-0.101	0.093	17.349	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	480	LEU	0	0.158	-0.043	15.469	0.033	0.033	0.000	0.000	0.000	0.000
109	A	480	LEU	0	-0.095	0.083	13.106	0.010	0.010	0.000	0.000	0.000	0.000
110	A	481	LEU	0	0.043	-0.114	16.344	0.063	0.063	0.000	0.000	0.000	0.000
111	A	481	LEU	0	-0.095	0.082	19.430	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	482	GLN	0	0.049	-0.108	19.197	0.017	0.017	0.000	0.000	0.000	0.000
113	A	482	GLN	0	-0.117	0.074	19.803	0.000	0.000	0.000	0.000	0.000	0.000
114	A	483	HIS	0	-0.028	-0.103	15.580	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	483	HIS	0	-0.141	0.066	14.619	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	484	LYS	0	0.077	-0.060	14.902	0.080	0.080	0.000	0.000	0.000	0.000
117	A	484	LYS	1	0.847	1.029	15.741	-0.376	-0.376	0.000	0.000	0.000	0.000
118	A	485	ALA	0	0.182	-0.084	14.772	0.074	0.074	0.000	0.000	0.000	0.000
119	A	485	ALA	0	-0.064	0.106	14.844	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	486	LEU	0	0.077	-0.121	15.681	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	486	LEU	0	-0.120	0.109	15.704	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	487	VAL	0	0.144	-0.105	17.815	0.006	0.006	0.000	0.000	0.000	0.000
123	A	487	VAL	0	-0.090	0.131	21.648	0.000	0.000	0.000	0.000	0.000	0.000
124	A	488	ASN	0	0.035	-0.090	20.620	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	488	ASN	0	-0.132	0.049	22.331	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	489	THR	0	0.038	-0.096	17.079	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	489	THR	0	-0.038	0.082	15.002	0.022	0.022	0.000	0.000	0.000	0.000
128	A	490	THR	0	0.069	-0.058	18.492	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	490	THR	0	-0.050	0.082	19.366	0.011	0.011	0.000	0.000	0.000	0.000
130	A	491	GLY	0	0.024	-0.085	16.357	0.050	0.050	0.000	0.000	0.000	0.000
131	A	492	TYR	0	0.155	0.017	17.321	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	492	TYR	0	-0.105	0.105	17.541	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	493	GLN	0	0.000	-0.118	18.660	0.005	0.005	0.000	0.000	0.000	0.000
134	A	493	GLN	0	-0.033	0.110	22.056	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	494	ASN	0	0.115	-0.035	20.540	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	494	ASN	0	-0.129	0.034	20.769	0.008	0.008	0.000	0.000	0.000	0.000
137	A	495	ASP	0	0.192	-0.109	21.539	0.007	0.007	0.000	0.000	0.000	0.000
138	A	495	ASP	-1	-0.890	-0.762	21.648	0.083	0.083	0.000	0.000	0.000	0.000
139	A	496	SER	0	-0.001	-0.083	20.521	0.027	0.027	0.000	0.000	0.000	0.000
140	A	496	SER	0	-0.020	0.053	23.026	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	497	PRO	0	0.031	-0.100	18.740	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	498	LEU	0	0.159	0.022	21.269	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	498	LEU	0	-0.100	0.107	25.380	0.001	0.001	0.000	0.000	0.000	0.000
144	A	499	HIS	0	0.015	-0.106	24.639	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	499	HIS	0	-0.071	0.093	24.311	0.012	0.012	0.000	0.000	0.000	0.000
146	A	500	ASP	0	0.093	-0.072	22.243	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	500	ASP	-1	-0.887	-0.792	20.610	0.106	0.106	0.000	0.000	0.000	0.000
148	A	501	ALA	0	0.141	-0.072	23.764	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	501	ALA	0	-0.072	0.082	24.347	0.003	0.003	0.000	0.000	0.000	0.000
150	A	502	ALA	0	0.063	-0.119	25.529	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	502	ALA	0	-0.098	0.088	28.678	0.001	0.001	0.000	0.000	0.000	0.000
152	A	503	LYS	0	0.118	-0.063	27.490	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	503	LYS	1	0.659	0.949	23.637	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	504	ASN	0	0.014	-0.089	26.698	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	504	ASN	0	-0.147	0.042	24.865	0.000	0.000	0.000	0.000	0.000	0.000
156	A	505	GLY	0	0.015	-0.117	28.105	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	506	HIS	0	0.059	0.004	27.373	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	506	HIS	0	-0.116	0.117	25.475	0.002	0.002	0.000	0.000	0.000	0.000
159	A	507	VAL	0	0.167	-0.101	28.646	0.011	0.011	0.000	0.000	0.000	0.000
160	A	507	VAL	0	-0.067	0.099	32.838	0.000	0.000	0.000	0.000	0.000	0.000
161	A	508	ASP	0	0.016	-0.125	29.744	0.006	0.006	0.000	0.000	0.000	0.000
162	A	508	ASP	-1	-0.855	-0.806	28.377	0.073	0.073	0.000	0.000	0.000	0.000
163	A	509	ILE	0	0.118	-0.105	25.516	0.007	0.007	0.000	0.000	0.000	0.000
164	A	509	ILE	0	-0.080	0.119	23.252	0.002	0.002	0.000	0.000	0.000	0.000
165	A	510	VAL	0	0.100	-0.102	26.282	0.016	0.016	0.000	0.000	0.000	0.000
166	A	510	VAL	0	-0.089	0.118	28.006	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	511	LYS	0	0.038	-0.117	28.397	0.008	0.008	0.000	0.000	0.000	0.000
168	A	511	LYS	1	0.861	1.053	30.630	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	512	LEU	0	0.124	-0.078	26.355	0.001	0.001	0.000	0.000	0.000	0.000
170	A	512	LEU	0	-0.084	0.118	23.610	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	513	LEU	0	0.089	-0.084	24.532	0.012	0.012	0.000	0.000	0.000	0.000
172	A	513	LEU	0	-0.068	0.095	21.727	0.001	0.001	0.000	0.000	0.000	0.000
173	A	514	LEU	0	0.087	-0.104	25.427	0.017	0.017	0.000	0.000	0.000	0.000
174	A	514	LEU	0	-0.103	0.091	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	515	SER	0	-0.041	-0.075	28.683	0.003	0.003	0.000	0.000	0.000	0.000
176	A	515	SER	0	-0.062	0.039	27.650	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	516	TYR	0	0.036	-0.107	24.630	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	516	TYR	0	-0.082	0.108	22.751	0.009	0.009	0.000	0.000	0.000	0.000
179	A	517	GLY	0	-0.004	-0.124	25.322	0.017	0.017	0.000	0.000	0.000	0.000
180	A	518	ALA	0	0.085	-0.014	25.162	0.009	0.009	0.000	0.000	0.000	0.000
181	A	518	ALA	0	-0.069	0.112	25.067	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	519	SER	0	0.032	-0.110	26.056	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	519	SER	0	-0.081	0.077	26.690	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	520	ARG	0	0.163	-0.051	28.160	0.000	0.000	0.000	0.000	0.000	0.000
185	A	520	ARG	1	0.756	1.020	31.877	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	521	ASN	0	-0.036	-0.094	30.836	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	521	ASN	0	-0.129	0.027	33.070	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	522	ALA	0	0.206	-0.072	26.999	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	522	ALA	0	-0.043	0.115	26.183	0.003	0.003	0.000	0.000	0.000	0.000
190	A	523	VAL	0	-0.041	-0.147	27.816	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	523	VAL	0	-0.068	0.114	28.357	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	524	ASN	0	0.175	-0.039	25.090	0.014	0.014	0.000	0.000	0.000	0.000
193	A	524	ASN	0	-0.106	0.055	25.052	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	525	ILE	0	0.016	-0.131	25.210	0.000	0.000	0.000	0.000	0.000	0.000
195	A	525	ILE	0	-0.081	0.082	23.663	0.000	0.000	0.000	0.000	0.000	0.000
196	A	526	PHE	0	-0.007	-0.104	26.519	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	526	PHE	0	-0.091	0.083	26.466	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	527	GLY	0	-0.010	-0.107	29.268	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	528	LEU	0	0.082	-0.009	30.056	0.000	0.000	0.000	0.000	0.000	0.000
200	A	528	LEU	0	-0.090	0.116	30.309	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	529	ARG	0	0.040	-0.107	29.380	0.010	0.010	0.000	0.000	0.000	0.000
202	A	529	ARG	1	0.885	1.062	31.959	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	530	PRO	0	-0.012	-0.099	27.643	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	531	VAL	0	0.131	0.036	29.919	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	531	VAL	0	-0.086	0.086	34.211	0.001	0.001	0.000	0.000	0.000	0.000
206	A	532	ASP	0	0.037	-0.092	33.084	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	532	ASP	-1	-0.926	-0.832	32.821	0.061	0.061	0.000	0.000	0.000	0.000
208	A	533	TYR	0	0.001	-0.110	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	533	TYR	0	-0.104	0.083	29.283	0.003	0.003	0.000	0.000	0.000	0.000
210	A	534	THR	0	0.129	-0.050	32.436	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	534	THR	0	-0.073	0.047	33.049	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	535	ASP	0	0.089	-0.102	34.687	0.002	0.002	0.000	0.000	0.000	0.000
213	A	535	ASP	-1	-0.907	-0.799	38.758	0.030	0.030	0.000	0.000	0.000	0.000
214	A	536	ASP	0	0.041	-0.100	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	536	ASP	-1	-0.855	-0.821	35.834	0.043	0.043	0.000	0.000	0.000	0.000
216	A	537	GLU	0	0.100	-0.097	37.778	0.005	0.005	0.000	0.000	0.000	0.000
217	A	537	GLU	-1	-0.942	-0.821	41.702	0.038	0.038	0.000	0.000	0.000	0.000
218	A	538	SER	0	0.021	-0.116	37.841	0.003	0.003	0.000	0.000	0.000	0.000
219	A	538	SER	0	-0.035	0.070	36.925	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	539	MET	0	0.114	-0.081	34.472	0.005	0.005	0.000	0.000	0.000	0.000
221	A	539	MET	0	-0.115	0.120	30.443	0.002	0.002	0.000	0.000	0.000	0.000
222	A	540	LYS	0	0.015	-0.182	35.042	0.007	0.007	0.000	0.000	0.000	0.000
223	A	540	LYS	1	0.742	1.024	37.602	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	541	SER	0	-0.044	-0.092	37.311	0.003	0.003	0.000	0.000	0.000	0.000
225	A	541	SER	0	-0.053	0.071	38.240	0.000	0.000	0.000	0.000	0.000	0.000
226	A	542	LEU	0	0.019	-0.117	34.421	0.000	0.000	0.000	0.000	0.000	0.000
227	A	542	LEU	0	-0.059	0.098	32.798	0.001	0.001	0.000	0.000	0.000	0.000
228	A	543	LEU	0	0.048	-0.100	34.016	0.007	0.007	0.000	0.000	0.000	0.000
229	A	543	LEU	0	-0.069	0.116	30.703	0.001	0.001	0.000	0.000	0.000	0.000
230	A	544	LEU	0	0.017	-0.125	34.731	0.005	0.005	0.000	0.000	0.000	0.000
231	A	544	LEU	0	-0.021	0.136	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	545	LEU	0	0.061	-0.102	38.250	0.002	0.002	0.000	0.000	0.000	0.000
233	A	545	LEU	0	-0.098	0.080	39.062	0.000	0.000	0.000	0.000	0.000	0.000
234	A	546	PRO	0	0.002	-0.074	40.842	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)