FMO DATABASE

FMODB ID: M9G4Z

Calculation Name: 3HJ5-B-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: B

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-676925.585571
FMO2-HF: Nuclear repulsion	632371.295094
FMO2-HF: Total energy	-44554.290477
FMO2-MP2: Total energy	-44678.273356

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:126:GLY)

Summations of interaction energy for fragment #1(B:126:GLY)

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.
0.686	4.112	0.257	-1.457	-2.225	-0.003

Interaction energy analysis for fragmet #1(B:126:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.005

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	B	128	TYR	0	0.064	0.002	2.868	-1.112	1.285	0.033	-1.181	-1.250	-0.003
4	B	128	TYR	0	-0.139	0.028	2.595	-1.125	-0.420	0.227	-0.159	-0.773	0.000
5	B	129	VAL	0	0.050	-0.115	4.467	1.629	1.722	-0.001	-0.014	-0.077	0.000
6	B	129	VAL	0	-0.056	0.126	7.283	0.001	0.001	0.000	0.000	0.000	0.000
7	B	130	LEU	0	0.095	-0.101	6.911	-0.315	-0.315	0.000	0.000	0.000	0.000
8	B	130	LEU	0	-0.105	0.104	8.204	0.020	0.020	0.000	0.000	0.000	0.000
9	B	131	GLY	0	-0.051	-0.116	8.955	0.057	0.057	0.000	0.000	0.000	0.000
10	B	132	SER	0	0.097	0.033	12.476	0.022	0.022	0.000	0.000	0.000	0.000
11	B	132	SER	0	-0.047	0.063	16.720	0.001	0.001	0.000	0.000	0.000	0.000
12	B	133	ALA	0	0.114	-0.090	15.744	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	133	ALA	0	-0.133	0.088	17.925	0.001	0.001	0.000	0.000	0.000	0.000
14	B	134	MET	0	0.008	-0.113	17.809	0.008	0.008	0.000	0.000	0.000	0.000
15	B	134	MET	0	-0.080	0.100	16.021	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	135	SER	0	0.045	-0.094	19.795	0.005	0.005	0.000	0.000	0.000	0.000
17	B	135	SER	0	-0.004	0.082	24.480	0.000	0.000	0.000	0.000	0.000	0.000
18	B	136	ARG	0	0.032	-0.121	22.433	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	136	ARG	1	0.816	1.059	19.691	0.016	0.016	0.000	0.000	0.000	0.000
20	B	137	PRO	0	-0.011	-0.085	22.841	0.006	0.006	0.000	0.000	0.000	0.000
21	B	138	ILE	0	0.123	0.012	25.858	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	138	ILE	0	-0.079	0.111	29.771	0.001	0.001	0.000	0.000	0.000	0.000
23	B	139	ILE	0	0.048	-0.116	27.970	0.001	0.001	0.000	0.000	0.000	0.000
24	B	139	ILE	0	-0.085	0.093	24.616	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	140	HIS	0	0.061	-0.062	29.235	0.000	0.000	0.000	0.000	0.000	0.000
26	B	140	HIS	0	-0.118	0.070	33.857	0.000	0.000	0.000	0.000	0.000	0.000
27	B	141	PHE	0	0.085	-0.086	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	141	PHE	0	-0.085	0.068	26.265	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	142	GLY	0	0.027	-0.093	32.082	0.003	0.003	0.000	0.000	0.000	0.000
30	B	143	SER	0	0.042	0.045	34.694	0.003	0.003	0.000	0.000	0.000	0.000
31	B	143	SER	0	-0.099	-0.013	34.579	0.001	0.001	0.000	0.000	0.000	0.000
32	B	144	ASP	0	0.126	-0.102	35.612	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	144	ASP	-1	-0.956	-0.838	39.043	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	145	TYR	0	0.070	-0.095	35.565	0.002	0.002	0.000	0.000	0.000	0.000
35	B	145	TYR	0	-0.095	0.086	31.187	0.001	0.001	0.000	0.000	0.000	0.000
36	B	146	GLU	0	0.062	-0.137	31.591	0.002	0.002	0.000	0.000	0.000	0.000
37	B	146	GLU	-1	-0.906	-0.776	30.763	-0.053	-0.053	0.000	0.000	0.000	0.000
38	B	147	ASP	0	0.124	-0.092	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	147	ASP	-1	-0.949	-0.806	33.119	-0.034	-0.034	0.000	0.000	0.000	0.000
40	B	148	ARG	0	0.000	-0.134	32.459	0.002	0.002	0.000	0.000	0.000	0.000
41	B	148	ARG	1	0.772	0.977	35.159	0.019	0.019	0.000	0.000	0.000	0.000
42	B	149	TYR	0	0.102	-0.062	30.880	0.004	0.004	0.000	0.000	0.000	0.000
43	B	149	TYR	0	-0.091	0.092	26.470	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	150	TYR	0	0.122	-0.085	27.736	0.002	0.002	0.000	0.000	0.000	0.000
45	B	150	TYR	0	-0.077	0.087	24.316	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	151	ARG	0	0.091	-0.069	28.125	0.001	0.001	0.000	0.000	0.000	0.000
47	B	151	ARG	1	0.822	1.053	32.177	0.021	0.021	0.000	0.000	0.000	0.000
48	B	152	GLU	0	0.067	-0.118	30.105	0.004	0.004	0.000	0.000	0.000	0.000
49	B	152	GLU	-1	-0.886	-0.779	31.152	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	153	ASN	0	0.058	-0.088	26.745	0.005	0.005	0.000	0.000	0.000	0.000
51	B	153	ASN	0	-0.107	0.070	25.734	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	154	MET	0	0.112	-0.083	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	154	MET	0	-0.044	0.108	24.851	0.000	0.000	0.000	0.000	0.000	0.000
54	B	155	HIS	0	-0.031	-0.147	22.839	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	155	HIS	0	-0.047	0.108	24.297	0.003	0.003	0.000	0.000	0.000	0.000
56	B	156	ARG	0	0.053	-0.110	21.590	0.009	0.009	0.000	0.000	0.000	0.000
57	B	156	ARG	1	0.799	1.034	22.053	0.031	0.031	0.000	0.000	0.000	0.000
58	B	157	TYR	0	0.024	-0.119	18.596	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	157	TYR	0	-0.049	0.113	19.018	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	158	PRO	0	0.029	-0.078	14.170	0.017	0.017	0.000	0.000	0.000	0.000
61	B	159	ASN	0	0.067	0.035	16.314	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	159	ASN	0	-0.073	0.076	17.443	0.003	0.003	0.000	0.000	0.000	0.000
63	B	160	GLN	0	0.083	-0.119	14.257	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	160	GLN	0	-0.034	0.121	13.378	0.009	0.009	0.000	0.000	0.000	0.000
65	B	161	VAL	0	0.082	-0.090	11.410	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	161	VAL	0	-0.069	0.099	11.020	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	162	TYR	0	0.074	-0.114	6.756	0.169	0.169	0.000	0.000	0.000	0.000
68	B	162	TYR	0	-0.045	0.110	5.093	-0.140	-0.140	0.000	0.000	0.000	0.000
69	B	163	TYR	0	0.070	-0.089	7.805	-0.200	-0.200	0.000	0.000	0.000	0.000
70	B	163	TYR	0	-0.055	0.100	9.981	0.014	0.014	0.000	0.000	0.000	0.000
71	B	164	ARG	0	0.135	-0.083	7.632	0.167	0.167	0.000	0.000	0.000	0.000
72	B	164	ARG	1	0.840	1.076	4.294	2.441	2.609	-0.001	-0.092	-0.074	0.000
73	B	165	PRO	0	-0.041	-0.132	8.128	0.031	0.031	0.000	0.000	0.000	0.000
74	B	166	MET	0	0.085	0.011	11.311	-0.071	-0.071	0.000	0.000	0.000	0.000
75	B	166	MET	0	-0.122	0.087	14.970	0.006	0.006	0.000	0.000	0.000	0.000
76	B	167	ASP	0	0.087	-0.081	13.673	0.058	0.058	0.000	0.000	0.000	0.000
77	B	167	ASP	-1	-1.021	-0.879	12.005	-0.253	-0.253	0.000	0.000	0.000	0.000
78	B	168	GLU	0	0.106	-0.144	15.179	0.028	0.028	0.000	0.000	0.000	0.000
79	B	168	GLU	-1	-1.007	-0.851	17.933	-0.124	-0.124	0.000	0.000	0.000	0.000
80	B	169	TYR	0	0.045	-0.092	16.292	0.014	0.014	0.000	0.000	0.000	0.000
81	B	169	TYR	0	-0.092	0.093	15.563	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	170	SER	0	-0.010	-0.090	15.154	0.003	0.003	0.000	0.000	0.000	0.000
83	B	170	SER	0	-0.050	0.076	13.213	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	171	ASN	0	0.121	-0.024	16.377	0.028	0.028	0.000	0.000	0.000	0.000
85	B	171	ASN	0	-0.068	0.057	19.479	0.004	0.004	0.000	0.000	0.000	0.000
86	B	172	GLN	0	0.228	-0.043	17.624	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	172	GLN	0	-0.096	0.086	19.521	0.010	0.010	0.000	0.000	0.000	0.000
88	B	173	ASN	0	0.114	-0.039	17.259	-0.022	-0.022	0.000	0.000	0.000	0.000
89	B	173	ASN	0	-0.089	0.060	19.458	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	174	ASN	0	0.106	-0.078	15.702	-0.018	-0.018	0.000	0.000	0.000	0.000
91	B	174	ASN	0	-0.083	0.057	15.127	0.022	0.022	0.000	0.000	0.000	0.000
92	B	175	PHE	0	0.186	-0.024	13.248	-0.084	-0.084	0.000	0.000	0.000	0.000
93	B	175	PHE	0	-0.131	0.063	12.394	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	176	VAL	0	0.022	-0.110	13.081	-0.062	-0.062	0.000	0.000	0.000	0.000
95	B	176	VAL	0	-0.062	0.095	16.613	0.007	0.007	0.000	0.000	0.000	0.000
96	B	177	HIS	0	0.084	-0.062	14.568	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	177	HIS	0	-0.096	0.078	14.894	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	178	ASP	0	0.109	-0.106	11.272	0.019	0.019	0.000	0.000	0.000	0.000
99	B	178	ASP	-1	-0.916	-0.807	8.975	-1.015	-1.015	0.000	0.000	0.000	0.000
100	B	179	CYS	0	0.104	-0.090	9.738	-0.109	-0.109	0.000	0.000	0.000	0.000
101	B	179	CYS	0	-0.153	0.095	10.839	0.038	0.038	0.000	0.000	0.000	0.000
102	B	180	VAL	0	0.103	-0.108	10.628	-0.020	-0.020	0.000	0.000	0.000	0.000
103	B	180	VAL	0	-0.091	0.090	14.562	0.009	0.009	0.000	0.000	0.000	0.000
104	B	181	ASN	0	0.079	-0.073	11.559	0.030	0.030	0.000	0.000	0.000	0.000
105	B	181	ASN	0	-0.149	0.037	10.547	0.010	0.010	0.000	0.000	0.000	0.000
106	B	182	ILE	0	0.068	-0.089	7.226	0.127	0.127	0.000	0.000	0.000	0.000
107	B	182	ILE	0	-0.090	0.099	4.235	-0.125	-0.062	-0.001	-0.011	-0.051	0.000
108	B	183	THR	0	0.062	-0.088	8.658	0.046	0.046	0.000	0.000	0.000	0.000
109	B	183	THR	0	-0.012	0.090	10.079	0.021	0.021	0.000	0.000	0.000	0.000
110	B	184	ILE	0	0.118	-0.082	9.996	0.055	0.055	0.000	0.000	0.000	0.000
111	B	184	ILE	0	-0.059	0.109	13.585	0.005	0.005	0.000	0.000	0.000	0.000
112	B	185	LYS	0	0.116	-0.037	11.116	0.076	0.076	0.000	0.000	0.000	0.000
113	B	185	LYS	1	0.872	1.063	10.073	0.388	0.388	0.000	0.000	0.000	0.000
114	B	186	GLN	0	0.082	-0.119	8.226	0.021	0.021	0.000	0.000	0.000	0.000
115	B	186	GLN	0	-0.119	0.094	6.872	-0.168	-0.168	0.000	0.000	0.000	0.000
116	B	187	HIS	0	0.094	-0.072	9.378	0.067	0.067	0.000	0.000	0.000	0.000
117	B	187	HIS	0	-0.116	0.065	12.934	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	188	THR	0	0.014	-0.081	12.756	0.038	0.038	0.000	0.000	0.000	0.000
119	B	188	THR	0	-0.098	0.001	13.921	0.003	0.003	0.000	0.000	0.000	0.000
120	B	189	VAL	0	0.017	-0.091	12.399	0.028	0.028	0.000	0.000	0.000	0.000
121	B	189	VAL	0	-0.081	0.090	10.250	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	190	THR	0	0.015	-0.107	13.441	0.022	0.022	0.000	0.000	0.000	0.000
123	B	190	THR	0	-0.054	0.086	12.484	0.015	0.015	0.000	0.000	0.000	0.000
124	B	191	THR	0	0.018	-0.078	14.061	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	191	THR	0	-0.055	0.062	16.100	0.003	0.003	0.000	0.000	0.000	0.000
126	B	192	THR	0	0.071	-0.028	17.241	0.017	0.017	0.000	0.000	0.000	0.000
127	B	192	THR	0	-0.113	0.007	19.396	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	193	THR	0	-0.095	-0.131	20.261	0.002	0.002	0.000	0.000	0.000	0.000
129	B	193	THR	0	-0.009	0.078	23.697	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	194	LYS	0	0.162	-0.038	23.984	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	194	LYS	1	0.862	1.048	26.038	0.016	0.016	0.000	0.000	0.000	0.000
132	B	195	GLY	0	-0.004	-0.120	26.453	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	196	GLU	0	0.159	0.022	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	196	GLU	-1	-0.919	-0.791	22.307	0.029	0.029	0.000	0.000	0.000	0.000
135	B	197	ASN	0	0.078	-0.065	24.836	0.001	0.001	0.000	0.000	0.000	0.000
136	B	197	ASN	0	-0.119	0.057	21.682	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	198	PHE	0	0.030	-0.091	25.489	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	198	PHE	0	-0.131	0.067	29.417	0.000	0.000	0.000	0.000	0.000	0.000
139	B	199	THR	0	0.073	-0.050	29.142	0.004	0.004	0.000	0.000	0.000	0.000
140	B	199	THR	0	-0.042	0.027	28.517	0.000	0.000	0.000	0.000	0.000	0.000
141	B	200	GLU	0	0.120	-0.121	30.704	0.001	0.001	0.000	0.000	0.000	0.000
142	B	200	GLU	-1	-0.992	-0.835	33.891	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	201	THR	0	-0.012	-0.064	33.543	0.001	0.001	0.000	0.000	0.000	0.000
144	B	201	THR	0	-0.089	0.043	33.698	0.000	0.000	0.000	0.000	0.000	0.000
145	B	202	ASP	0	0.110	-0.089	32.457	0.001	0.001	0.000	0.000	0.000	0.000
146	B	202	ASP	-1	-0.852	-0.807	30.880	-0.020	-0.020	0.000	0.000	0.000	0.000
147	B	203	VAL	0	0.054	-0.074	33.902	0.000	0.000	0.000	0.000	0.000	0.000
148	B	203	VAL	0	-0.054	0.116	33.214	0.000	0.000	0.000	0.000	0.000	0.000
149	B	204	LYS	0	0.212	-0.055	35.508	0.001	0.001	0.000	0.000	0.000	0.000
150	B	204	LYS	1	0.838	1.061	38.408	0.006	0.006	0.000	0.000	0.000	0.000
151	B	205	MET	0	0.016	-0.138	37.157	0.001	0.001	0.000	0.000	0.000	0.000
152	B	205	MET	0	-0.126	0.089	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	206	MET	0	0.073	-0.121	36.209	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	206	MET	0	-0.104	0.090	32.199	0.000	0.000	0.000	0.000	0.000	0.000
155	B	207	GLU	0	0.034	-0.101	37.566	0.000	0.000	0.000	0.000	0.000	0.000
156	B	207	GLU	-1	-0.931	-0.834	39.754	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	208	ARG	0	0.113	-0.064	40.218	0.001	0.001	0.000	0.000	0.000	0.000
158	B	208	ARG	1	0.872	1.058	41.939	0.010	0.010	0.000	0.000	0.000	0.000
159	B	209	VAL	0	0.047	-0.116	39.562	0.000	0.000	0.000	0.000	0.000	0.000
160	B	209	VAL	0	-0.098	0.087	38.336	0.000	0.000	0.000	0.000	0.000	0.000
161	B	210	VAL	0	0.073	-0.113	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	210	VAL	0	-0.083	0.093	38.168	0.000	0.000	0.000	0.000	0.000	0.000
163	B	211	GLU	0	0.163	-0.090	41.237	0.001	0.001	0.000	0.000	0.000	0.000
164	B	211	GLU	-1	-0.968	-0.820	44.839	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	212	GLN	0	0.054	-0.106	44.629	0.001	0.001	0.000	0.000	0.000	0.000
166	B	212	GLN	0	-0.132	0.078	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	213	MET	0	0.096	-0.107	42.627	0.000	0.000	0.000	0.000	0.000	0.000
168	B	213	MET	0	-0.095	0.084	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	214	CYS	0	0.071	-0.119	44.143	0.000	0.000	0.000	0.000	0.000	0.000
170	B	214	CYS	0	-0.141	0.085	43.275	0.001	0.001	0.000	0.000	0.000	0.000
171	B	215	ILE	0	0.067	-0.087	45.826	0.001	0.001	0.000	0.000	0.000	0.000
172	B	215	ILE	0	-0.050	0.124	48.829	0.000	0.000	0.000	0.000	0.000	0.000
173	B	216	THR	0	0.041	-0.101	47.759	0.001	0.001	0.000	0.000	0.000	0.000
174	B	216	THR	0	-0.083	0.053	46.807	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	217	GLN	0	0.059	-0.088	46.928	0.000	0.000	0.000	0.000	0.000	0.000
176	B	217	GLN	0	-0.067	0.119	44.008	0.000	0.000	0.000	0.000	0.000	0.000
177	B	218	TYR	0	0.137	-0.056	48.155	0.000	0.000	0.000	0.000	0.000	0.000
178	B	218	TYR	0	-0.068	0.098	50.958	0.000	0.000	0.000	0.000	0.000	0.000
179	B	219	GLU	0	0.068	-0.113	51.209	0.001	0.001	0.000	0.000	0.000	0.000
180	B	219	GLU	-1	-0.998	-0.832	52.406	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	220	ARG	0	0.078	-0.077	50.417	0.000	0.000	0.000	0.000	0.000	0.000
182	B	220	ARG	1	0.810	1.019	45.268	0.008	0.008	0.000	0.000	0.000	0.000
183	B	221	GLU	0	0.059	-0.115	51.282	0.000	0.000	0.000	0.000	0.000	0.000
184	B	221	GLU	-1	-1.040	-0.872	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	222	SER	0	0.068	-0.103	52.252	0.000	0.000	0.000	0.000	0.000	0.000
186	B	222	SER	0	-0.089	0.045	54.869	0.000	0.000	0.000	0.000	0.000	0.000
187	B	223	GLN	0	0.085	-0.088	55.381	0.000	0.000	0.000	0.000	0.000	0.000
188	B	223	GLN	0	-0.146	0.070	55.233	0.000	0.000	0.000	0.000	0.000	0.000
189	B	224	ALA	0	0.084	-0.117	55.515	0.000	0.000	0.000	0.000	0.000	0.000
190	B	224	ALA	0	-0.073	0.107	54.827	0.000	0.000	0.000	0.000	0.000	0.000
191	B	225	TYR	0	0.057	-0.096	56.508	0.000	0.000	0.000	0.000	0.000	0.000
192	B	225	TYR	0	-0.138	0.078	56.172	0.000	0.000	0.000	0.000	0.000	0.000
193	B	226	TYR	0	-0.042	-0.114	57.855	0.001	0.001	0.000	0.000	0.000	0.000
194	B	226	TYR	0	-0.126	0.071	59.194	0.000	0.000	0.000	0.000	0.000	0.000
195	B	227	GLN	0	-0.020	-0.122	61.352	0.000	0.000	0.000	0.000	0.000	0.000
196	B	227	GLN	0	0.058	0.035	58.449	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:126:GLY)