FMO DATABASE

FMODB ID: ZN3KN

Calculation Name: 3HJ5-A-Xray540

Preferred Name: Prion protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3HJ5

Chain ID: A

ChEMBL ID: CHEMBL4869

UniProt ID: P04156

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	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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-671375.148431
FMO2-HF: Nuclear repulsion	627459.757075
FMO2-HF: Total energy	-43915.391356
FMO2-MP2: Total energy	-44037.497255

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:125:LEU)

Summations of interaction energy for fragment #1(A:125:LEU)

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.
-2.342	-0.949	-0.021	-0.694	-0.676	0.002

Interaction energy analysis for fragmet #1(A:125:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.023

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	127	GLY	0	-0.010	-0.020	3.874	-1.829	-0.740	-0.015	-0.654	-0.418	0.002
5	A	128	TYR	0	0.051	0.002	5.294	0.468	0.536	-0.002	-0.004	-0.062	0.000
6	A	128	TYR	0	-0.189	0.032	4.503	-0.027	0.106	-0.001	-0.030	-0.102	0.000
7	A	129	VAL	0	0.166	-0.101	5.768	-0.996	-0.974	-0.002	0.001	-0.021	0.000
8	A	129	VAL	0	-0.089	0.122	9.476	0.043	0.043	0.000	0.000	0.000	0.000
9	A	130	LEU	0	0.108	-0.109	8.467	0.027	0.027	0.000	0.000	0.000	0.000
10	A	130	LEU	0	-0.119	0.112	8.249	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	131	GLY	0	-0.048	-0.128	9.536	0.166	0.166	0.000	0.000	0.000	0.000
12	A	132	SER	0	0.077	0.013	13.231	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	132	SER	0	-0.031	0.084	17.175	0.012	0.012	0.000	0.000	0.000	0.000
14	A	133	ALA	0	0.125	-0.088	16.186	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	133	ALA	0	-0.116	0.093	18.342	0.007	0.007	0.000	0.000	0.000	0.000
16	A	134	MET	0	-0.019	-0.118	18.272	0.024	0.024	0.000	0.000	0.000	0.000
17	A	134	MET	0	-0.085	0.094	17.405	0.004	0.004	0.000	0.000	0.000	0.000
18	A	135	SER	0	0.086	-0.084	20.791	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	135	SER	0	-0.021	0.083	24.936	0.009	0.009	0.000	0.000	0.000	0.000
20	A	136	ARG	0	0.008	-0.114	22.487	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	136	ARG	1	0.816	1.043	19.852	0.291	0.291	0.000	0.000	0.000	0.000
22	A	137	PRO	0	-0.002	-0.101	21.907	0.016	0.016	0.000	0.000	0.000	0.000
23	A	138	ILE	0	0.123	0.035	24.972	0.000	0.000	0.000	0.000	0.000	0.000
24	A	138	ILE	0	-0.069	0.102	29.058	0.002	0.002	0.000	0.000	0.000	0.000
25	A	139	ILE	0	-0.006	-0.121	27.584	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	139	ILE	0	-0.058	0.089	24.130	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	140	HIS	0	0.057	-0.060	28.790	0.001	0.001	0.000	0.000	0.000	0.000
28	A	140	HIS	0	-0.106	0.062	31.751	0.005	0.005	0.000	0.000	0.000	0.000
29	A	141	PHE	0	0.028	-0.097	30.717	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	141	PHE	0	-0.110	0.071	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	142	GLY	0	0.064	-0.087	31.377	0.005	0.005	0.000	0.000	0.000	0.000
32	A	143	SER	0	0.004	0.007	33.741	0.006	0.006	0.000	0.000	0.000	0.000
33	A	143	SER	0	-0.090	0.009	33.800	0.001	0.001	0.000	0.000	0.000	0.000
34	A	144	ASP	0	0.125	-0.079	34.352	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.994	-0.860	37.996	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	145	TYR	0	0.114	-0.073	34.478	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	145	TYR	0	-0.098	0.084	30.154	0.002	0.002	0.000	0.000	0.000	0.000
38	A	146	GLU	0	0.031	-0.125	30.481	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	146	GLU	-1	-0.871	-0.783	30.011	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	147	ASP	0	0.121	-0.092	30.144	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	147	ASP	-1	-0.899	-0.793	32.255	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	148	ARG	0	0.063	-0.105	31.660	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	148	ARG	1	0.779	0.990	34.148	0.088	0.088	0.000	0.000	0.000	0.000
44	A	149	TYR	0	0.054	-0.106	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	149	TYR	0	-0.071	0.097	25.547	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	150	TYR	0	0.112	-0.078	27.061	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	150	TYR	0	-0.083	0.071	23.817	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	151	ARG	0	0.089	-0.102	27.848	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	151	ARG	1	0.767	1.011	32.108	0.102	0.102	0.000	0.000	0.000	0.000
50	A	152	GLU	0	0.024	-0.097	30.269	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	152	GLU	-1	-0.830	-0.733	31.198	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	153	ASN	0	0.060	-0.083	26.406	0.002	0.002	0.000	0.000	0.000	0.000
53	A	153	ASN	0	-0.103	0.051	25.400	0.000	0.000	0.000	0.000	0.000	0.000
54	A	154	MET	0	0.148	-0.082	24.044	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	154	MET	0	-0.074	0.103	24.668	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	155	HIS	0	0.012	-0.127	22.750	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	155	HIS	0	-0.052	0.105	24.360	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	156	ARG	0	0.006	-0.101	21.495	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	156	ARG	1	0.813	1.035	21.783	0.158	0.158	0.000	0.000	0.000	0.000
60	A	157	TYR	0	0.039	-0.091	18.459	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	157	TYR	0	-0.036	0.110	19.185	0.003	0.003	0.000	0.000	0.000	0.000
62	A	158	PRO	0	0.046	-0.074	14.364	0.009	0.009	0.000	0.000	0.000	0.000
63	A	159	ASN	0	0.072	0.033	16.437	0.036	0.036	0.000	0.000	0.000	0.000
64	A	159	ASN	0	-0.085	0.058	16.627	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	160	GLN	0	0.060	-0.108	14.970	0.060	0.060	0.000	0.000	0.000	0.000
66	A	160	GLN	0	-0.022	0.122	12.609	0.067	0.067	0.000	0.000	0.000	0.000
67	A	161	VAL	0	0.002	-0.115	12.440	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	161	VAL	0	-0.003	0.117	13.051	0.012	0.012	0.000	0.000	0.000	0.000
69	A	162	TYR	0	0.132	-0.087	8.011	0.053	0.053	0.000	0.000	0.000	0.000
70	A	162	TYR	0	-0.071	0.099	5.819	-0.207	-0.207	0.000	0.000	0.000	0.000
71	A	163	TYR	0	0.084	-0.067	9.247	0.106	0.106	0.000	0.000	0.000	0.000
72	A	163	TYR	0	-0.067	0.088	11.784	0.054	0.054	0.000	0.000	0.000	0.000
73	A	164	ARG	0	0.133	-0.104	9.664	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	164	ARG	1	0.781	1.022	10.633	0.295	0.295	0.000	0.000	0.000	0.000
75	A	165	PRO	0	-0.056	-0.129	10.394	0.101	0.101	0.000	0.000	0.000	0.000
76	A	166	MET	0	0.119	0.011	13.562	0.016	0.016	0.000	0.000	0.000	0.000
77	A	166	MET	0	-0.107	0.101	17.420	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	167	ASP	0	0.048	-0.069	17.070	0.006	0.006	0.000	0.000	0.000	0.000
79	A	167	ASP	-1	-0.804	-0.769	16.388	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	168	GLU	0	0.083	-0.131	18.743	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	168	GLU	-1	-0.923	-0.790	21.815	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	169	TYR	0	0.055	-0.078	19.352	0.010	0.010	0.000	0.000	0.000	0.000
83	A	169	TYR	0	-0.140	0.044	18.283	0.009	0.009	0.000	0.000	0.000	0.000
84	A	170	SER	0	0.009	-0.106	17.760	0.005	0.005	0.000	0.000	0.000	0.000
85	A	170	SER	0	-0.087	0.039	16.802	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	171	ASN	0	0.077	-0.060	18.515	0.006	0.006	0.000	0.000	0.000	0.000
87	A	171	ASN	0	-0.103	0.065	19.773	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	172	GLN	0	0.153	-0.092	19.117	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	172	GLN	0	-0.076	0.103	21.294	0.015	0.015	0.000	0.000	0.000	0.000
90	A	173	ASN	0	0.121	-0.043	19.192	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	173	ASN	0	-0.118	0.056	20.651	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	174	ASN	0	0.112	-0.052	16.618	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	174	ASN	0	-0.047	0.065	15.994	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	175	PHE	0	0.154	-0.071	14.745	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	175	PHE	0	-0.131	0.084	15.498	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	176	VAL	0	0.056	-0.118	14.269	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	176	VAL	0	-0.080	0.100	17.565	0.003	0.003	0.000	0.000	0.000	0.000
98	A	177	HIS	0	0.135	-0.070	14.896	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	177	HIS	0	-0.149	0.062	14.361	0.039	0.039	0.000	0.000	0.000	0.000
100	A	178	ASP	0	0.056	-0.107	11.148	0.037	0.037	0.000	0.000	0.000	0.000
101	A	178	ASP	-1	-0.915	-0.800	10.366	-0.455	-0.455	0.000	0.000	0.000	0.000
102	A	179	CYS	0	0.154	-0.079	10.525	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	179	CYS	0	-0.196	0.081	12.176	0.034	0.034	0.000	0.000	0.000	0.000
104	A	180	VAL	0	0.074	-0.102	11.417	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	180	VAL	0	-0.070	0.108	14.822	0.008	0.008	0.000	0.000	0.000	0.000
106	A	181	ASN	0	0.126	-0.062	11.421	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	181	ASN	0	-0.110	0.062	10.960	0.015	0.015	0.000	0.000	0.000	0.000
108	A	182	ILE	0	0.025	-0.119	7.277	0.166	0.166	0.000	0.000	0.000	0.000
109	A	182	ILE	0	-0.066	0.111	5.272	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	183	THR	0	0.019	-0.107	7.940	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	183	THR	0	-0.010	0.076	11.218	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	184	ILE	0	0.102	-0.065	10.249	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	184	ILE	0	-0.065	0.110	12.860	0.009	0.009	0.000	0.000	0.000	0.000
114	A	185	LYS	0	0.114	-0.049	8.887	0.041	0.041	0.000	0.000	0.000	0.000
115	A	185	LYS	1	0.874	1.055	7.087	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	186	GLN	0	0.094	-0.115	7.814	0.180	0.180	0.000	0.000	0.000	0.000
117	A	186	GLN	0	-0.111	0.096	4.128	0.422	0.503	-0.001	-0.007	-0.073	0.000
118	A	187	HIS	0	0.119	-0.076	8.477	0.009	0.009	0.000	0.000	0.000	0.000
119	A	187	HIS	0	-0.098	0.079	12.806	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	188	THR	0	0.009	-0.089	12.097	0.034	0.034	0.000	0.000	0.000	0.000
121	A	188	THR	0	-0.108	0.017	12.188	0.026	0.026	0.000	0.000	0.000	0.000
122	A	189	VAL	0	0.013	-0.083	10.511	0.063	0.063	0.000	0.000	0.000	0.000
123	A	189	VAL	0	-0.114	0.073	8.391	0.019	0.019	0.000	0.000	0.000	0.000
124	A	190	THR	0	0.028	-0.098	11.791	0.019	0.019	0.000	0.000	0.000	0.000
125	A	190	THR	0	-0.061	0.077	11.680	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	191	THR	0	0.007	-0.098	13.213	0.043	0.043	0.000	0.000	0.000	0.000
127	A	191	THR	0	-0.062	0.065	14.460	0.005	0.005	0.000	0.000	0.000	0.000
128	A	192	THR	0	0.029	-0.082	16.270	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	192	THR	0	-0.069	0.050	18.074	0.000	0.000	0.000	0.000	0.000	0.000
130	A	193	THR	0	-0.033	-0.088	19.542	0.016	0.016	0.000	0.000	0.000	0.000
131	A	193	THR	0	-0.082	0.010	23.398	0.008	0.008	0.000	0.000	0.000	0.000
132	A	194	LYS	0	0.107	-0.081	23.266	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.877	1.054	24.839	0.079	0.079	0.000	0.000	0.000	0.000
134	A	195	GLY	0	0.002	-0.096	25.361	0.000	0.000	0.000	0.000	0.000	0.000
135	A	196	GLU	0	0.047	-0.020	23.440	0.009	0.009	0.000	0.000	0.000	0.000
136	A	196	GLU	-1	-0.772	-0.707	21.932	-0.171	-0.171	0.000	0.000	0.000	0.000
137	A	197	ASN	0	0.040	-0.040	24.011	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	197	ASN	0	-0.104	0.054	20.773	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	198	PHE	0	0.056	-0.118	24.924	0.002	0.002	0.000	0.000	0.000	0.000
140	A	198	PHE	0	-0.089	0.088	28.899	0.003	0.003	0.000	0.000	0.000	0.000
141	A	199	THR	0	0.076	-0.068	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	199	THR	0	-0.075	0.025	28.836	0.003	0.003	0.000	0.000	0.000	0.000
143	A	200	GLU	0	0.162	-0.069	30.844	0.004	0.004	0.000	0.000	0.000	0.000
144	A	200	GLU	-1	-0.935	-0.825	35.309	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	201	THR	0	-0.015	-0.091	34.003	0.007	0.007	0.000	0.000	0.000	0.000
146	A	201	THR	0	-0.067	0.033	33.289	0.001	0.001	0.000	0.000	0.000	0.000
147	A	202	ASP	0	0.081	-0.098	31.437	0.007	0.007	0.000	0.000	0.000	0.000
148	A	202	ASP	-1	-0.855	-0.790	29.884	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	203	VAL	0	0.052	-0.086	32.872	0.006	0.006	0.000	0.000	0.000	0.000
150	A	203	VAL	0	-0.069	0.113	33.092	0.000	0.000	0.000	0.000	0.000	0.000
151	A	204	LYS	0	0.034	-0.127	35.112	0.005	0.005	0.000	0.000	0.000	0.000
152	A	204	LYS	1	0.749	1.024	37.921	0.068	0.068	0.000	0.000	0.000	0.000
153	A	205	MET	0	0.083	-0.099	36.350	0.005	0.005	0.000	0.000	0.000	0.000
154	A	205	MET	0	-0.119	0.084	35.347	0.000	0.000	0.000	0.000	0.000	0.000
155	A	206	MET	0	0.112	-0.086	35.097	0.006	0.006	0.000	0.000	0.000	0.000
156	A	206	MET	0	-0.136	0.081	31.957	0.000	0.000	0.000	0.000	0.000	0.000
157	A	207	GLU	0	0.071	-0.103	36.231	0.004	0.004	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.887	-0.813	38.850	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	208	ARG	0	0.101	-0.082	39.383	0.004	0.004	0.000	0.000	0.000	0.000
160	A	208	ARG	1	0.862	1.065	40.538	0.045	0.045	0.000	0.000	0.000	0.000
161	A	209	VAL	0	0.091	-0.096	38.888	0.004	0.004	0.000	0.000	0.000	0.000
162	A	209	VAL	0	-0.086	0.096	37.776	0.000	0.000	0.000	0.000	0.000	0.000
163	A	210	VAL	0	0.091	-0.094	39.235	0.004	0.004	0.000	0.000	0.000	0.000
164	A	210	VAL	0	-0.078	0.095	37.130	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	GLU	0	0.140	-0.092	40.177	0.003	0.003	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-1.011	-0.849	43.718	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	212	GLN	0	0.084	-0.067	43.751	0.003	0.003	0.000	0.000	0.000	0.000
168	A	212	GLN	0	-0.092	0.080	43.257	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	213	MET	0	0.090	-0.093	42.064	0.003	0.003	0.000	0.000	0.000	0.000
170	A	213	MET	0	-0.105	0.077	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	214	CYS	0	0.096	-0.110	43.560	0.003	0.003	0.000	0.000	0.000	0.000
172	A	214	CYS	0	-0.156	0.074	42.464	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	ILE	0	0.037	-0.095	45.123	0.002	0.002	0.000	0.000	0.000	0.000
174	A	215	ILE	0	-0.075	0.097	47.682	0.000	0.000	0.000	0.000	0.000	0.000
175	A	216	THR	0	0.078	-0.081	47.252	0.002	0.002	0.000	0.000	0.000	0.000
176	A	216	THR	0	-0.081	0.042	46.359	0.000	0.000	0.000	0.000	0.000	0.000
177	A	217	GLN	0	0.089	-0.069	46.571	0.002	0.002	0.000	0.000	0.000	0.000
178	A	217	GLN	0	-0.144	0.065	44.889	0.001	0.001	0.000	0.000	0.000	0.000
179	A	218	TYR	0	0.127	-0.069	47.798	0.002	0.002	0.000	0.000	0.000	0.000
180	A	218	TYR	0	-0.106	0.078	49.760	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	GLU	0	0.092	-0.096	50.541	0.001	0.001	0.000	0.000	0.000	0.000
182	A	219	GLU	-1	-0.999	-0.852	51.409	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	220	ARG	0	0.097	-0.087	50.901	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	ARG	1	0.737	1.006	47.660	0.014	0.014	0.000	0.000	0.000	0.000
185	A	221	GLU	0	0.025	-0.127	51.436	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	GLU	-1	-0.917	-0.822	49.259	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	222	SER	0	0.044	-0.073	52.455	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	SER	0	-0.085	0.049	54.469	0.000	0.000	0.000	0.000	0.000	0.000
189	A	223	GLN	0	0.017	-0.143	55.433	0.001	0.001	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.108	0.086	54.363	0.001	0.001	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.071	-0.077	55.930	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.083	0.100	55.123	0.000	0.000	0.000	0.000	0.000	0.000
193	A	225	TYR	0	-0.134	-0.144	57.181	0.001	0.001	0.000	0.000	0.000	0.000
194	A	225	TYR	0	0.032	0.007	57.139	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:125:LEU)