FMO DATABASE

FMODB ID: 7MLQK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-678398.352638
FMO2-HF: Nuclear repulsion	633843.569431
FMO2-HF: Total energy	-44554.783207
FMO2-MP2: Total energy	-44678.70348

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.
-0.792	1.938	2.026	-1.791	-2.965	0.002

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 : 0.035 / q_NPA : 0.004

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	0.060	0.015	2.811	-3.108	-0.669	0.134	-1.266	-1.306	0.001
4	B	128	TYR	0	-0.138	0.026	1.980	-0.799	-0.967	1.892	-0.362	-1.362	0.001
5	B	129	VAL	0	0.060	-0.122	4.465	1.510	1.615	-0.001	-0.011	-0.093	0.000
6	B	129	VAL	0	-0.059	0.128	7.854	-0.015	-0.015	0.000	0.000	0.000	0.000
7	B	130	LEU	0	0.112	-0.097	7.451	-0.289	-0.289	0.000	0.000	0.000	0.000
8	B	130	LEU	0	-0.111	0.110	8.884	0.024	0.024	0.000	0.000	0.000	0.000
9	B	131	GLY	0	-0.058	-0.126	9.555	0.012	0.012	0.000	0.000	0.000	0.000
10	B	132	SER	0	0.089	0.005	13.031	0.023	0.023	0.000	0.000	0.000	0.000
11	B	132	SER	0	-0.042	0.079	17.407	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	133	ALA	0	0.120	-0.081	16.338	-0.024	-0.024	0.000	0.000	0.000	0.000
13	B	133	ALA	0	-0.128	0.090	18.438	0.001	0.001	0.000	0.000	0.000	0.000
14	B	134	MET	0	0.024	-0.119	18.207	0.002	0.002	0.000	0.000	0.000	0.000
15	B	134	MET	0	-0.068	0.112	15.801	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	135	SER	0	0.036	-0.105	20.132	0.006	0.006	0.000	0.000	0.000	0.000
17	B	135	SER	0	-0.005	0.087	24.727	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	136	ARG	0	0.029	-0.103	22.577	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	136	ARG	1	0.832	1.069	19.916	-0.031	-0.031	0.000	0.000	0.000	0.000
20	B	137	PRO	0	-0.021	-0.092	22.853	0.003	0.003	0.000	0.000	0.000	0.000
21	B	138	ILE	0	0.124	0.020	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	138	ILE	0	-0.063	0.108	29.955	0.001	0.001	0.000	0.000	0.000	0.000
23	B	139	ILE	0	0.033	-0.121	28.102	0.000	0.000	0.000	0.000	0.000	0.000
24	B	139	ILE	0	-0.078	0.099	24.808	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	140	HIS	0	0.084	-0.065	29.391	0.001	0.001	0.000	0.000	0.000	0.000
26	B	140	HIS	0	-0.111	0.071	33.854	0.000	0.000	0.000	0.000	0.000	0.000
27	B	141	PHE	0	0.052	-0.076	31.705	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	141	PHE	0	-0.114	0.063	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	142	GLY	0	0.031	-0.103	32.379	0.002	0.002	0.000	0.000	0.000	0.000
30	B	143	SER	0	0.025	0.014	34.732	0.002	0.002	0.000	0.000	0.000	0.000
31	B	143	SER	0	-0.079	0.014	35.018	0.001	0.001	0.000	0.000	0.000	0.000
32	B	144	ASP	0	0.089	-0.113	35.346	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	144	ASP	-1	-0.916	-0.822	39.114	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	145	TYR	0	0.056	-0.088	35.611	0.003	0.003	0.000	0.000	0.000	0.000
35	B	145	TYR	0	-0.086	0.086	31.457	0.001	0.001	0.000	0.000	0.000	0.000
36	B	146	GLU	0	0.052	-0.132	31.510	0.002	0.002	0.000	0.000	0.000	0.000
37	B	146	GLU	-1	-0.853	-0.774	31.078	-0.039	-0.039	0.000	0.000	0.000	0.000
38	B	147	ASP	0	0.111	-0.059	31.120	0.000	0.000	0.000	0.000	0.000	0.000
39	B	147	ASP	-1	-0.868	-0.769	33.672	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	148	ARG	0	0.013	-0.129	32.689	0.003	0.003	0.000	0.000	0.000	0.000
41	B	148	ARG	1	0.781	0.970	34.972	0.007	0.007	0.000	0.000	0.000	0.000
42	B	149	TYR	0	0.097	-0.062	30.877	0.004	0.004	0.000	0.000	0.000	0.000
43	B	149	TYR	0	-0.083	0.095	25.893	0.001	0.001	0.000	0.000	0.000	0.000
44	B	150	TYR	0	0.135	-0.083	27.675	0.003	0.003	0.000	0.000	0.000	0.000
45	B	150	TYR	0	-0.095	0.074	24.341	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	151	ARG	0	0.086	-0.076	28.178	0.003	0.003	0.000	0.000	0.000	0.000
47	B	151	ARG	1	0.717	0.983	32.314	0.009	0.009	0.000	0.000	0.000	0.000
48	B	152	GLU	0	0.071	-0.122	30.441	0.005	0.005	0.000	0.000	0.000	0.000
49	B	152	GLU	-1	-0.870	-0.745	31.536	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	153	ASN	0	0.035	-0.085	26.978	0.006	0.006	0.000	0.000	0.000	0.000
51	B	153	ASN	0	-0.094	0.057	26.011	0.001	0.001	0.000	0.000	0.000	0.000
52	B	154	MET	0	0.116	-0.073	24.237	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	154	MET	0	-0.056	0.105	24.731	0.002	0.002	0.000	0.000	0.000	0.000
54	B	155	HIS	0	0.055	-0.130	22.724	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	155	HIS	0	-0.074	0.091	24.554	0.004	0.004	0.000	0.000	0.000	0.000
56	B	156	ARG	0	0.010	-0.111	21.883	0.012	0.012	0.000	0.000	0.000	0.000
57	B	156	ARG	1	0.803	1.029	22.406	0.002	0.002	0.000	0.000	0.000	0.000
58	B	157	TYR	0	0.017	-0.105	18.819	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	157	TYR	0	-0.047	0.110	19.342	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	158	PRO	0	0.020	-0.087	14.440	0.015	0.015	0.000	0.000	0.000	0.000
61	B	159	ASN	0	0.044	0.034	16.544	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	159	ASN	0	-0.109	0.057	18.761	0.005	0.005	0.000	0.000	0.000	0.000
63	B	160	GLN	0	0.121	-0.107	14.605	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	160	GLN	0	-0.030	0.116	13.632	0.003	0.003	0.000	0.000	0.000	0.000
65	B	161	VAL	0	0.062	-0.099	11.714	0.001	0.001	0.000	0.000	0.000	0.000
66	B	161	VAL	0	-0.059	0.109	11.330	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	162	TYR	0	0.101	-0.104	7.088	0.135	0.135	0.000	0.000	0.000	0.000
68	B	162	TYR	0	-0.080	0.095	5.696	-0.101	-0.101	0.000	0.000	0.000	0.000
69	B	163	TYR	0	0.095	-0.084	8.040	-0.204	-0.204	0.000	0.000	0.000	0.000
70	B	163	TYR	0	-0.062	0.090	10.103	0.006	0.006	0.000	0.000	0.000	0.000
71	B	164	ARG	0	0.124	-0.092	7.507	0.192	0.192	0.000	0.000	0.000	0.000
72	B	164	ARG	1	0.835	1.079	3.809	2.962	3.196	0.000	-0.116	-0.118	0.000
73	B	165	PRO	0	-0.037	-0.131	8.303	0.056	0.056	0.000	0.000	0.000	0.000
74	B	166	MET	0	0.065	0.007	11.318	-0.111	-0.111	0.000	0.000	0.000	0.000
75	B	166	MET	0	-0.102	0.085	14.984	0.009	0.009	0.000	0.000	0.000	0.000
76	B	167	ASP	0	0.082	-0.080	13.095	0.067	0.067	0.000	0.000	0.000	0.000
77	B	167	ASP	-1	-1.017	-0.883	11.312	-0.390	-0.390	0.000	0.000	0.000	0.000
78	B	168	GLU	0	0.120	-0.114	14.567	0.035	0.035	0.000	0.000	0.000	0.000
79	B	168	GLU	-1	-0.981	-0.831	17.340	-0.159	-0.159	0.000	0.000	0.000	0.000
80	B	169	TYR	0	0.032	-0.106	16.131	0.021	0.021	0.000	0.000	0.000	0.000
81	B	169	TYR	0	-0.118	0.066	15.124	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	170	SER	0	-0.035	-0.087	14.608	0.002	0.002	0.000	0.000	0.000	0.000
83	B	170	SER	0	-0.043	0.076	12.751	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	171	ASN	0	0.158	-0.028	15.654	0.029	0.029	0.000	0.000	0.000	0.000
85	B	171	ASN	0	-0.083	0.049	18.729	0.008	0.008	0.000	0.000	0.000	0.000
86	B	172	GLN	0	0.173	-0.074	17.298	-0.034	-0.034	0.000	0.000	0.000	0.000
87	B	172	GLN	0	-0.066	0.100	19.509	0.011	0.011	0.000	0.000	0.000	0.000
88	B	173	ASN	0	0.091	-0.057	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	173	ASN	0	-0.089	0.063	19.617	0.006	0.006	0.000	0.000	0.000	0.000
90	B	174	ASN	0	0.113	-0.059	15.417	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	174	ASN	0	-0.088	0.062	14.527	0.031	0.031	0.000	0.000	0.000	0.000
92	B	175	PHE	0	0.182	-0.051	13.059	-0.084	-0.084	0.000	0.000	0.000	0.000
93	B	175	PHE	0	-0.117	0.091	12.842	0.000	0.000	0.000	0.000	0.000	0.000
94	B	176	VAL	0	0.049	-0.115	12.812	-0.047	-0.047	0.000	0.000	0.000	0.000
95	B	176	VAL	0	-0.085	0.088	16.643	0.007	0.007	0.000	0.000	0.000	0.000
96	B	177	HIS	0	0.138	-0.069	14.262	0.004	0.004	0.000	0.000	0.000	0.000
97	B	177	HIS	0	-0.111	0.082	13.523	-0.022	-0.022	0.000	0.000	0.000	0.000
98	B	178	ASP	0	0.083	-0.087	10.651	0.021	0.021	0.000	0.000	0.000	0.000
99	B	178	ASP	-1	-0.925	-0.800	8.459	-1.102	-1.102	0.000	0.000	0.000	0.000
100	B	179	CYS	0	0.135	-0.092	9.308	-0.107	-0.107	0.000	0.000	0.000	0.000
101	B	179	CYS	0	-0.133	0.106	10.684	0.033	0.033	0.000	0.000	0.000	0.000
102	B	180	VAL	0	0.064	-0.101	10.387	0.019	0.019	0.000	0.000	0.000	0.000
103	B	180	VAL	0	-0.068	0.102	14.287	0.008	0.008	0.000	0.000	0.000	0.000
104	B	181	ASN	0	0.098	-0.076	11.261	0.054	0.054	0.000	0.000	0.000	0.000
105	B	181	ASN	0	-0.155	0.034	10.540	0.013	0.013	0.000	0.000	0.000	0.000
106	B	182	ILE	0	0.064	-0.100	6.731	0.110	0.110	0.000	0.000	0.000	0.000
107	B	182	ILE	0	-0.102	0.110	3.743	-0.205	-0.085	0.001	-0.036	-0.086	0.000
108	B	183	THR	0	0.018	-0.109	8.099	0.053	0.053	0.000	0.000	0.000	0.000
109	B	183	THR	0	-0.016	0.080	10.059	0.038	0.038	0.000	0.000	0.000	0.000
110	B	184	ILE	0	0.114	-0.070	10.112	0.061	0.061	0.000	0.000	0.000	0.000
111	B	184	ILE	0	-0.064	0.110	13.572	0.003	0.003	0.000	0.000	0.000	0.000
112	B	185	LYS	0	0.106	-0.049	10.785	0.071	0.071	0.000	0.000	0.000	0.000
113	B	185	LYS	1	0.873	1.062	9.727	0.361	0.361	0.000	0.000	0.000	0.000
114	B	186	GLN	0	0.087	-0.120	8.470	0.008	0.008	0.000	0.000	0.000	0.000
115	B	186	GLN	0	-0.102	0.100	7.415	-0.103	-0.103	0.000	0.000	0.000	0.000
116	B	187	HIS	0	0.112	-0.084	9.550	0.071	0.071	0.000	0.000	0.000	0.000
117	B	187	HIS	0	-0.095	0.082	13.206	0.007	0.007	0.000	0.000	0.000	0.000
118	B	188	THR	0	0.014	-0.087	13.032	0.034	0.034	0.000	0.000	0.000	0.000
119	B	188	THR	0	-0.110	0.014	13.766	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	189	VAL	0	0.009	-0.088	12.281	0.014	0.014	0.000	0.000	0.000	0.000
121	B	189	VAL	0	-0.098	0.083	10.128	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	190	THR	0	0.015	-0.109	13.465	0.025	0.025	0.000	0.000	0.000	0.000
123	B	190	THR	0	-0.067	0.083	12.568	0.021	0.021	0.000	0.000	0.000	0.000
124	B	191	THR	0	0.036	-0.071	14.263	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	191	THR	0	-0.047	0.054	16.113	0.002	0.002	0.000	0.000	0.000	0.000
126	B	192	THR	0	0.011	-0.070	17.372	0.019	0.019	0.000	0.000	0.000	0.000
127	B	192	THR	0	-0.079	0.033	19.589	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	193	THR	0	-0.051	-0.104	20.614	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	193	THR	0	-0.029	0.072	24.088	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	194	LYS	0	0.136	-0.062	24.407	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	194	LYS	1	0.865	1.045	26.435	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	195	GLY	0	-0.010	-0.113	26.811	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	196	GLU	0	0.184	0.026	25.356	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	196	GLU	-1	-0.946	-0.788	22.646	0.065	0.065	0.000	0.000	0.000	0.000
135	B	197	ASN	0	0.073	-0.046	24.828	0.003	0.003	0.000	0.000	0.000	0.000
136	B	197	ASN	0	-0.116	0.053	21.543	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	198	PHE	0	0.037	-0.104	25.622	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	198	PHE	0	-0.105	0.073	29.394	0.000	0.000	0.000	0.000	0.000	0.000
139	B	199	THR	0	0.082	-0.059	29.308	0.005	0.005	0.000	0.000	0.000	0.000
140	B	199	THR	0	-0.067	0.021	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	200	GLU	0	0.115	-0.118	31.077	0.000	0.000	0.000	0.000	0.000	0.000
142	B	200	GLU	-1	-0.991	-0.839	34.221	0.013	0.013	0.000	0.000	0.000	0.000
143	B	201	THR	0	-0.009	-0.074	34.185	0.000	0.000	0.000	0.000	0.000	0.000
144	B	201	THR	0	-0.079	0.038	33.815	0.000	0.000	0.000	0.000	0.000	0.000
145	B	202	ASP	0	0.081	-0.100	32.201	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	202	ASP	-1	-0.856	-0.801	30.602	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	203	VAL	0	0.051	-0.078	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	203	VAL	0	-0.061	0.106	33.447	0.000	0.000	0.000	0.000	0.000	0.000
149	B	204	LYS	0	0.142	-0.068	35.688	0.000	0.000	0.000	0.000	0.000	0.000
150	B	204	LYS	1	0.799	1.024	38.641	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	205	MET	0	0.069	-0.117	37.299	0.000	0.000	0.000	0.000	0.000	0.000
152	B	205	MET	0	-0.120	0.096	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	206	MET	0	0.069	-0.123	36.396	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	206	MET	0	-0.115	0.097	32.370	0.001	0.001	0.000	0.000	0.000	0.000
155	B	207	GLU	0	0.062	-0.106	37.723	0.000	0.000	0.000	0.000	0.000	0.000
156	B	207	GLU	-1	-0.907	-0.804	40.139	0.008	0.008	0.000	0.000	0.000	0.000
157	B	208	ARG	0	0.109	-0.080	40.600	0.000	0.000	0.000	0.000	0.000	0.000
158	B	208	ARG	1	0.875	1.070	42.431	0.002	0.002	0.000	0.000	0.000	0.000
159	B	209	VAL	0	0.070	-0.103	39.884	0.000	0.000	0.000	0.000	0.000	0.000
160	B	209	VAL	0	-0.089	0.087	38.616	0.000	0.000	0.000	0.000	0.000	0.000
161	B	210	VAL	0	0.090	-0.093	40.690	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	210	VAL	0	-0.075	0.100	38.695	0.000	0.000	0.000	0.000	0.000	0.000
163	B	211	GLU	0	0.160	-0.075	41.613	0.000	0.000	0.000	0.000	0.000	0.000
164	B	211	GLU	-1	-0.975	-0.827	45.175	0.001	0.001	0.000	0.000	0.000	0.000
165	B	212	GLN	0	0.056	-0.111	44.987	0.001	0.001	0.000	0.000	0.000	0.000
166	B	212	GLN	0	-0.121	0.071	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	213	MET	0	0.101	-0.075	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	213	MET	0	-0.114	0.074	39.044	0.000	0.000	0.000	0.000	0.000	0.000
169	B	214	CYS	0	0.096	-0.111	44.388	0.000	0.000	0.000	0.000	0.000	0.000
170	B	214	CYS	0	-0.159	0.072	43.790	0.001	0.001	0.000	0.000	0.000	0.000
171	B	215	ILE	0	0.081	-0.080	46.256	0.001	0.001	0.000	0.000	0.000	0.000
172	B	215	ILE	0	-0.066	0.113	49.171	0.000	0.000	0.000	0.000	0.000	0.000
173	B	216	THR	0	0.048	-0.095	47.718	0.000	0.000	0.000	0.000	0.000	0.000
174	B	216	THR	0	-0.094	0.037	46.773	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	217	GLN	0	0.083	-0.072	47.011	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	217	GLN	0	-0.091	0.104	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	218	TYR	0	0.124	-0.074	48.164	0.000	0.000	0.000	0.000	0.000	0.000
178	B	218	TYR	0	-0.081	0.090	51.180	0.000	0.000	0.000	0.000	0.000	0.000
179	B	219	GLU	0	0.069	-0.116	51.434	0.001	0.001	0.000	0.000	0.000	0.000
180	B	219	GLU	-1	-0.993	-0.832	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	220	ARG	0	0.068	-0.073	50.612	0.000	0.000	0.000	0.000	0.000	0.000
182	B	220	ARG	1	0.813	1.021	45.898	0.002	0.002	0.000	0.000	0.000	0.000
183	B	221	GLU	0	0.089	-0.109	51.578	0.000	0.000	0.000	0.000	0.000	0.000
184	B	221	GLU	-1	-1.039	-0.868	50.443	0.004	0.004	0.000	0.000	0.000	0.000
185	B	222	SER	0	0.056	-0.106	52.680	0.000	0.000	0.000	0.000	0.000	0.000
186	B	222	SER	0	-0.078	0.049	55.134	0.000	0.000	0.000	0.000	0.000	0.000
187	B	223	GLN	0	0.086	-0.103	55.722	0.000	0.000	0.000	0.000	0.000	0.000
188	B	223	GLN	0	-0.168	0.075	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	224	ALA	0	0.095	-0.101	55.483	0.000	0.000	0.000	0.000	0.000	0.000
190	B	224	ALA	0	-0.077	0.108	54.908	0.000	0.000	0.000	0.000	0.000	0.000
191	B	225	TYR	0	0.070	-0.101	56.621	0.000	0.000	0.000	0.000	0.000	0.000
192	B	225	TYR	0	-0.129	0.081	56.440	0.000	0.000	0.000	0.000	0.000	0.000
193	B	226	TYR	0	-0.026	-0.101	58.171	0.000	0.000	0.000	0.000	0.000	0.000
194	B	226	TYR	0	-0.101	0.075	59.643	0.000	0.000	0.000	0.000	0.000	0.000
195	B	227	GLN	0	-0.050	-0.146	60.788	0.000	0.000	0.000	0.000	0.000	0.000
196	B	227	GLN	0	0.026	0.031	58.339	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)