FMO DATABASE

FMODB ID: 6G9KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-670126.547835
FMO2-HF: Nuclear repulsion	626211.612142
FMO2-HF: Total energy	-43914.935693
FMO2-MP2: Total energy	-44037.109623

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.
-2.963	-1.218	-0.027	-0.851	-0.871	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 : 0.144 / 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	A	127	GLY	0	-0.006	-0.018	3.848	-1.980	-0.591	-0.021	-0.787	-0.582	0.002
5	A	128	TYR	0	0.042	-0.002	5.266	0.436	0.510	-0.002	-0.004	-0.069	0.000
6	A	128	TYR	0	-0.182	0.031	4.098	-0.078	0.121	-0.001	-0.054	-0.145	0.000
7	A	129	VAL	0	0.159	-0.083	5.725	-0.975	-0.948	-0.002	0.001	-0.027	0.000
8	A	129	VAL	0	-0.096	0.104	9.390	0.044	0.044	0.000	0.000	0.000	0.000
9	A	130	LEU	0	0.136	-0.114	8.448	0.004	0.004	0.000	0.000	0.000	0.000
10	A	130	LEU	0	-0.146	0.106	8.529	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	131	GLY	0	-0.070	-0.136	9.792	0.159	0.159	0.000	0.000	0.000	0.000
12	A	132	SER	0	0.093	0.020	13.367	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	132	SER	0	-0.033	0.080	16.863	0.015	0.015	0.000	0.000	0.000	0.000
14	A	133	ALA	0	0.120	-0.090	16.115	0.003	0.003	0.000	0.000	0.000	0.000
15	A	133	ALA	0	-0.135	0.085	17.732	0.006	0.006	0.000	0.000	0.000	0.000
16	A	134	MET	0	-0.016	-0.106	17.954	0.032	0.032	0.000	0.000	0.000	0.000
17	A	134	MET	0	-0.108	0.080	17.871	0.006	0.006	0.000	0.000	0.000	0.000
18	A	135	SER	0	0.118	-0.083	20.444	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	135	SER	0	-0.027	0.085	24.761	0.008	0.008	0.000	0.000	0.000	0.000
20	A	136	ARG	0	-0.008	-0.140	22.487	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	136	ARG	1	0.837	1.052	20.104	0.276	0.276	0.000	0.000	0.000	0.000
22	A	137	PRO	0	0.008	-0.085	21.852	0.016	0.016	0.000	0.000	0.000	0.000
23	A	138	ILE	0	0.100	0.017	24.849	0.000	0.000	0.000	0.000	0.000	0.000
24	A	138	ILE	0	-0.083	0.111	28.786	0.001	0.001	0.000	0.000	0.000	0.000
25	A	139	ILE	0	0.021	-0.122	27.271	0.001	0.001	0.000	0.000	0.000	0.000
26	A	139	ILE	0	-0.066	0.093	23.809	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	140	HIS	0	0.098	-0.042	28.519	0.001	0.001	0.000	0.000	0.000	0.000
28	A	140	HIS	0	-0.123	0.062	31.472	0.005	0.005	0.000	0.000	0.000	0.000
29	A	141	PHE	0	0.031	-0.118	30.306	0.001	0.001	0.000	0.000	0.000	0.000
30	A	141	PHE	0	-0.069	0.082	25.294	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	142	GLY	0	0.038	-0.081	30.922	0.004	0.004	0.000	0.000	0.000	0.000
32	A	143	SER	0	0.029	0.046	33.425	0.004	0.004	0.000	0.000	0.000	0.000
33	A	143	SER	0	-0.127	-0.021	33.152	0.001	0.001	0.000	0.000	0.000	0.000
34	A	144	ASP	0	0.160	-0.091	34.430	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.988	-0.852	37.804	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	145	TYR	0	0.100	-0.072	34.191	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	145	TYR	0	-0.104	0.079	29.894	0.002	0.002	0.000	0.000	0.000	0.000
38	A	146	GLU	0	0.061	-0.121	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	146	GLU	-1	-0.882	-0.777	29.544	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	147	ASP	0	0.094	-0.102	30.196	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	147	ASP	-1	-0.892	-0.778	32.057	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	148	ARG	0	0.062	-0.125	31.949	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	148	ARG	1	0.787	1.020	34.232	0.080	0.080	0.000	0.000	0.000	0.000
44	A	149	TYR	0	0.056	-0.112	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	149	TYR	0	-0.081	0.094	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	150	TYR	0	0.079	-0.117	27.131	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	150	TYR	0	-0.064	0.087	23.880	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	151	ARG	0	0.098	-0.084	27.724	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	151	ARG	1	0.763	1.025	31.925	0.097	0.097	0.000	0.000	0.000	0.000
50	A	152	GLU	0	0.019	-0.110	29.802	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	152	GLU	-1	-0.858	-0.765	30.976	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	153	ASN	0	0.026	-0.076	26.307	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	153	ASN	0	-0.098	0.050	25.287	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	154	MET	0	0.211	-0.069	23.811	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	154	MET	0	-0.078	0.114	24.410	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	155	HIS	0	-0.024	-0.136	22.718	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	155	HIS	0	-0.025	0.113	24.706	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	156	ARG	0	0.029	-0.109	21.610	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	156	ARG	1	0.808	1.033	21.732	0.151	0.151	0.000	0.000	0.000	0.000
60	A	157	TYR	0	0.013	-0.100	18.621	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	157	TYR	0	-0.058	0.101	19.273	0.004	0.004	0.000	0.000	0.000	0.000
62	A	158	PRO	0	0.037	-0.077	14.576	0.009	0.009	0.000	0.000	0.000	0.000
63	A	159	ASN	0	0.099	0.039	16.610	0.024	0.024	0.000	0.000	0.000	0.000
64	A	159	ASN	0	-0.074	0.071	16.870	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	160	GLN	0	0.037	-0.106	15.065	0.053	0.053	0.000	0.000	0.000	0.000
66	A	160	GLN	0	-0.055	0.109	13.001	0.047	0.047	0.000	0.000	0.000	0.000
67	A	161	VAL	0	0.043	-0.105	12.539	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	161	VAL	0	-0.019	0.117	13.030	0.010	0.010	0.000	0.000	0.000	0.000
69	A	162	TYR	0	0.152	-0.087	8.150	0.001	0.001	0.000	0.000	0.000	0.000
70	A	162	TYR	0	-0.068	0.104	5.974	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	163	TYR	0	0.103	-0.055	9.353	0.097	0.097	0.000	0.000	0.000	0.000
72	A	163	TYR	0	-0.079	0.077	11.692	0.045	0.045	0.000	0.000	0.000	0.000
73	A	164	ARG	0	0.142	-0.103	9.372	-0.277	-0.277	0.000	0.000	0.000	0.000
74	A	164	ARG	1	0.785	1.029	9.831	0.326	0.326	0.000	0.000	0.000	0.000
75	A	165	PRO	0	-0.059	-0.123	10.446	0.117	0.117	0.000	0.000	0.000	0.000
76	A	166	MET	0	0.118	0.014	13.579	0.016	0.016	0.000	0.000	0.000	0.000
77	A	166	MET	0	-0.117	0.093	17.610	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	167	ASP	0	0.061	-0.070	16.984	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	167	ASP	-1	-0.831	-0.804	16.010	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	168	GLU	0	0.100	-0.129	18.549	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	168	GLU	-1	-0.930	-0.797	21.560	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	169	TYR	0	0.049	-0.070	19.251	0.013	0.013	0.000	0.000	0.000	0.000
83	A	169	TYR	0	-0.142	0.055	18.211	0.011	0.011	0.000	0.000	0.000	0.000
84	A	170	SER	0	-0.022	-0.115	17.737	0.012	0.012	0.000	0.000	0.000	0.000
85	A	170	SER	0	-0.071	0.062	17.067	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	171	ASN	0	0.139	-0.045	18.596	0.001	0.001	0.000	0.000	0.000	0.000
87	A	171	ASN	0	-0.110	0.066	19.480	0.001	0.001	0.000	0.000	0.000	0.000
88	A	172	GLN	0	0.162	-0.089	18.865	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	172	GLN	0	-0.079	0.095	20.618	0.012	0.012	0.000	0.000	0.000	0.000
90	A	173	ASN	0	0.085	-0.057	18.478	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	173	ASN	0	-0.114	0.056	20.369	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	174	ASN	0	0.126	-0.035	16.454	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	174	ASN	0	-0.057	0.051	15.843	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	175	PHE	0	0.147	-0.068	14.234	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	175	PHE	0	-0.137	0.080	15.221	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	176	VAL	0	0.061	-0.123	13.637	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	176	VAL	0	-0.082	0.102	17.136	0.002	0.002	0.000	0.000	0.000	0.000
98	A	177	HIS	0	0.151	-0.060	14.416	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	177	HIS	0	-0.141	0.070	14.032	0.035	0.035	0.000	0.000	0.000	0.000
100	A	178	ASP	0	0.035	-0.101	10.827	0.036	0.036	0.000	0.000	0.000	0.000
101	A	178	ASP	-1	-0.934	-0.824	9.931	-0.395	-0.395	0.000	0.000	0.000	0.000
102	A	179	CYS	0	0.222	-0.060	10.443	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	179	CYS	0	-0.197	0.089	11.487	0.023	0.023	0.000	0.000	0.000	0.000
104	A	180	VAL	0	0.059	-0.109	11.188	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	180	VAL	0	-0.075	0.111	14.507	0.007	0.007	0.000	0.000	0.000	0.000
106	A	181	ASN	0	0.115	-0.072	11.139	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	181	ASN	0	-0.112	0.059	10.766	0.003	0.003	0.000	0.000	0.000	0.000
108	A	182	ILE	0	0.009	-0.122	7.006	0.157	0.157	0.000	0.000	0.000	0.000
109	A	182	ILE	0	-0.071	0.102	5.048	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	183	THR	0	0.031	-0.098	7.772	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	183	THR	0	0.001	0.077	11.112	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	184	ILE	0	0.104	-0.064	10.107	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	184	ILE	0	-0.082	0.109	12.448	0.010	0.010	0.000	0.000	0.000	0.000
114	A	185	LYS	0	0.134	-0.054	8.935	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	185	LYS	1	0.879	1.061	7.317	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	186	GLN	0	0.069	-0.135	7.772	0.169	0.169	0.000	0.000	0.000	0.000
117	A	186	GLN	0	-0.091	0.104	4.297	0.197	0.253	-0.001	-0.007	-0.048	0.000
118	A	187	HIS	0	0.107	-0.079	8.508	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	187	HIS	0	-0.079	0.090	12.657	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	188	THR	0	-0.023	-0.090	12.064	0.030	0.030	0.000	0.000	0.000	0.000
121	A	188	THR	0	-0.109	0.015	12.034	0.030	0.030	0.000	0.000	0.000	0.000
122	A	189	VAL	0	0.022	-0.095	10.560	0.048	0.048	0.000	0.000	0.000	0.000
123	A	189	VAL	0	-0.107	0.078	8.465	0.021	0.021	0.000	0.000	0.000	0.000
124	A	190	THR	0	0.011	-0.084	11.964	0.030	0.030	0.000	0.000	0.000	0.000
125	A	190	THR	0	-0.049	0.079	11.638	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	191	THR	0	0.008	-0.087	13.212	0.045	0.045	0.000	0.000	0.000	0.000
127	A	191	THR	0	-0.039	0.066	14.505	0.006	0.006	0.000	0.000	0.000	0.000
128	A	192	THR	0	0.003	-0.117	16.366	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	192	THR	0	-0.045	0.069	18.376	0.003	0.003	0.000	0.000	0.000	0.000
130	A	193	THR	0	0.003	-0.075	19.807	0.017	0.017	0.000	0.000	0.000	0.000
131	A	193	THR	0	-0.090	0.015	23.602	0.007	0.007	0.000	0.000	0.000	0.000
132	A	194	LYS	0	0.068	-0.100	23.582	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.896	1.058	24.857	0.062	0.062	0.000	0.000	0.000	0.000
134	A	195	GLY	0	0.009	-0.079	25.319	0.000	0.000	0.000	0.000	0.000	0.000
135	A	196	GLU	0	0.091	-0.001	23.846	0.008	0.008	0.000	0.000	0.000	0.000
136	A	196	GLU	-1	-0.803	-0.725	21.768	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	197	ASN	0	0.032	-0.044	23.984	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	197	ASN	0	-0.098	0.062	20.823	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	198	PHE	0	0.005	-0.120	24.884	0.001	0.001	0.000	0.000	0.000	0.000
140	A	198	PHE	0	-0.098	0.084	28.709	0.004	0.004	0.000	0.000	0.000	0.000
141	A	199	THR	0	0.087	-0.064	28.655	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	199	THR	0	-0.073	0.013	28.737	0.002	0.002	0.000	0.000	0.000	0.000
143	A	200	GLU	0	0.206	-0.059	30.724	0.004	0.004	0.000	0.000	0.000	0.000
144	A	200	GLU	-1	-0.986	-0.844	35.108	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	201	THR	0	-0.054	-0.119	33.910	0.006	0.006	0.000	0.000	0.000	0.000
146	A	201	THR	0	-0.054	0.045	33.419	0.001	0.001	0.000	0.000	0.000	0.000
147	A	202	ASP	0	0.088	-0.095	31.754	0.007	0.007	0.000	0.000	0.000	0.000
148	A	202	ASP	-1	-0.868	-0.787	30.090	-0.096	-0.096	0.000	0.000	0.000	0.000
149	A	203	VAL	0	0.047	-0.100	33.186	0.006	0.006	0.000	0.000	0.000	0.000
150	A	203	VAL	0	-0.049	0.126	33.424	0.000	0.000	0.000	0.000	0.000	0.000
151	A	204	LYS	0	0.038	-0.107	35.439	0.005	0.005	0.000	0.000	0.000	0.000
152	A	204	LYS	1	0.770	1.005	38.060	0.061	0.061	0.000	0.000	0.000	0.000
153	A	205	MET	0	0.087	-0.109	36.523	0.005	0.005	0.000	0.000	0.000	0.000
154	A	205	MET	0	-0.111	0.096	35.529	0.000	0.000	0.000	0.000	0.000	0.000
155	A	206	MET	0	0.135	-0.078	35.293	0.006	0.006	0.000	0.000	0.000	0.000
156	A	206	MET	0	-0.140	0.088	32.148	0.001	0.001	0.000	0.000	0.000	0.000
157	A	207	GLU	0	0.031	-0.122	36.418	0.005	0.005	0.000	0.000	0.000	0.000
158	A	207	GLU	-1	-0.842	-0.789	38.922	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	208	ARG	0	0.107	-0.053	39.542	0.003	0.003	0.000	0.000	0.000	0.000
160	A	208	ARG	1	0.847	1.048	40.513	0.040	0.040	0.000	0.000	0.000	0.000
161	A	209	VAL	0	0.062	-0.105	38.947	0.004	0.004	0.000	0.000	0.000	0.000
162	A	209	VAL	0	-0.101	0.089	37.828	0.000	0.000	0.000	0.000	0.000	0.000
163	A	210	VAL	0	0.100	-0.105	39.199	0.004	0.004	0.000	0.000	0.000	0.000
164	A	210	VAL	0	-0.084	0.086	37.052	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	GLU	0	0.119	-0.090	40.256	0.002	0.002	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.985	-0.843	43.792	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	212	GLN	0	0.081	-0.081	43.721	0.002	0.002	0.000	0.000	0.000	0.000
168	A	212	GLN	0	-0.106	0.078	43.603	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	213	MET	0	0.097	-0.097	42.314	0.003	0.003	0.000	0.000	0.000	0.000
170	A	213	MET	0	-0.109	0.077	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	214	CYS	0	0.096	-0.093	43.823	0.003	0.003	0.000	0.000	0.000	0.000
172	A	214	CYS	0	-0.130	0.083	42.672	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	ILE	0	0.031	-0.090	45.211	0.002	0.002	0.000	0.000	0.000	0.000
174	A	215	ILE	0	-0.054	0.108	47.563	0.000	0.000	0.000	0.000	0.000	0.000
175	A	216	THR	0	0.069	-0.078	47.157	0.001	0.001	0.000	0.000	0.000	0.000
176	A	216	THR	0	-0.069	0.048	46.504	0.000	0.000	0.000	0.000	0.000	0.000
177	A	217	GLN	0	0.101	-0.067	46.334	0.002	0.002	0.000	0.000	0.000	0.000
178	A	217	GLN	0	-0.130	0.069	44.698	0.001	0.001	0.000	0.000	0.000	0.000
179	A	218	TYR	0	0.116	-0.054	47.599	0.002	0.002	0.000	0.000	0.000	0.000
180	A	218	TYR	0	-0.112	0.065	49.822	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	GLU	0	0.128	-0.086	50.494	0.001	0.001	0.000	0.000	0.000	0.000
182	A	219	GLU	-1	-0.990	-0.853	51.501	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	220	ARG	0	0.097	-0.092	50.703	0.001	0.001	0.000	0.000	0.000	0.000
184	A	220	ARG	1	0.767	1.005	47.895	0.009	0.009	0.000	0.000	0.000	0.000
185	A	221	GLU	0	-0.020	-0.134	51.009	0.002	0.002	0.000	0.000	0.000	0.000
186	A	221	GLU	-1	-0.963	-0.848	48.886	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	222	SER	0	0.037	-0.057	51.965	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	SER	0	-0.086	0.048	54.345	0.000	0.000	0.000	0.000	0.000	0.000
189	A	223	GLN	0	0.036	-0.119	55.112	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.142	0.057	54.285	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.066	-0.096	55.770	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ALA	0	-0.112	0.094	55.281	0.000	0.000	0.000	0.000	0.000	0.000
193	A	225	TYR	0	-0.124	-0.145	56.471	0.000	0.000	0.000	0.000	0.000	0.000
194	A	225	TYR	0	0.077	0.040	57.336	0.000	0.000	0.000	0.000	0.000	0.000

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