FMO DATABASE

FMODB ID: 4QJMN

Calculation Name: 5TUV-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUV

Chain ID: B

ChEMBL ID:

UniProt ID: Q15329

Base Structure: X-ray

Registration Date: 2025-07-14

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-630425.307882
FMO2-HF: Nuclear repulsion	586875.223221
FMO2-HF: Total energy	-43550.084661
FMO2-MP2: Total energy	-43675.611135

3D Structure

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:124:LYS)

Summations of interaction energy for fragment #1(B:124:LYS)

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.
-0.722	2.35	0.198	-0.874	-2.395	0

Interaction energy analysis for fragmet #1(B:124:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / q_NPA : 0.029

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	B	125	GLU	-1	-0.949	-0.817	3.297	-3.153	-1.350	0.112	-1.058	-0.857	-0.006
5	B	126	VAL	0	0.074	-0.101	3.332	-0.064	1.643	-0.005	-0.870	-0.831	0.005
6	B	126	VAL	0	-0.059	0.106	3.349	0.178	-0.078	0.014	0.374	-0.132	0.000
7	B	127	ILE	0	0.094	-0.085	3.360	1.249	1.340	-0.002	0.055	-0.144	0.000
8	B	127	ILE	0	-0.089	0.071	3.147	0.777	0.345	0.082	0.654	-0.304	0.001
9	B	128	ASP	0	-0.003	-0.157	4.491	1.349	1.490	-0.002	-0.011	-0.128	0.000
10	B	128	ASP	-1	-0.883	-0.797	4.615	-4.641	-4.623	-0.001	-0.018	0.001	0.000
11	B	129	ARG	0	0.127	-0.055	6.074	0.543	0.543	0.000	0.000	0.000	0.000
12	B	129	ARG	1	0.838	1.049	7.222	2.144	2.144	0.000	0.000	0.000	0.000
13	B	130	LEU	0	0.012	-0.130	7.949	0.386	0.386	0.000	0.000	0.000	0.000
14	B	130	LEU	0	-0.106	0.094	7.909	0.047	0.047	0.000	0.000	0.000	0.000
15	B	131	ARG	0	0.127	-0.072	8.583	0.245	0.245	0.000	0.000	0.000	0.000
16	B	131	ARG	1	0.816	1.038	8.694	0.443	0.443	0.000	0.000	0.000	0.000
17	B	132	TYR	0	0.108	-0.078	9.947	0.222	0.222	0.000	0.000	0.000	0.000
18	B	132	TYR	0	-0.059	0.116	10.650	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	133	LEU	0	0.181	-0.048	11.825	0.141	0.141	0.000	0.000	0.000	0.000
20	B	133	LEU	0	-0.087	0.099	12.964	-0.024	-0.024	0.000	0.000	0.000	0.000
21	B	134	LYS	0	-0.012	-0.137	13.042	0.090	0.090	0.000	0.000	0.000	0.000
22	B	134	LYS	1	0.700	0.968	13.016	0.348	0.348	0.000	0.000	0.000	0.000
23	B	135	ALA	0	0.114	-0.090	14.606	0.080	0.080	0.000	0.000	0.000	0.000
24	B	135	ALA	0	-0.073	0.088	14.445	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	136	GLU	0	0.075	-0.121	15.959	0.062	0.062	0.000	0.000	0.000	0.000
26	B	136	GLU	-1	-1.011	-0.832	17.113	-0.513	-0.513	0.000	0.000	0.000	0.000
27	B	137	ILE	0	0.052	-0.093	18.086	0.039	0.039	0.000	0.000	0.000	0.000
28	B	137	ILE	0	-0.089	0.075	17.950	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	138	GLU	0	0.075	-0.098	19.921	0.028	0.028	0.000	0.000	0.000	0.000
30	B	138	GLU	-1	-0.796	-0.783	18.698	-0.330	-0.330	0.000	0.000	0.000	0.000
31	B	139	ASP	0	0.029	-0.100	21.442	0.036	0.036	0.000	0.000	0.000	0.000
32	B	139	ASP	-1	-0.951	-0.851	22.057	-0.244	-0.244	0.000	0.000	0.000	0.000
33	B	140	LEU	0	0.047	-0.128	22.476	0.029	0.029	0.000	0.000	0.000	0.000
34	B	140	LEU	0	-0.091	0.104	20.851	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	141	GLU	0	0.096	-0.060	23.772	0.014	0.014	0.000	0.000	0.000	0.000
36	B	141	GLU	-1	-1.005	-0.871	24.140	-0.176	-0.176	0.000	0.000	0.000	0.000
37	B	142	LEU	0	0.081	-0.128	25.535	0.018	0.018	0.000	0.000	0.000	0.000
38	B	142	LEU	0	-0.090	0.116	25.885	0.003	0.003	0.000	0.000	0.000	0.000
39	B	143	LYS	0	0.090	-0.109	27.088	0.021	0.021	0.000	0.000	0.000	0.000
40	B	143	LYS	1	0.824	1.047	27.447	0.158	0.158	0.000	0.000	0.000	0.000
41	B	144	GLU	0	0.084	-0.133	28.421	0.014	0.014	0.000	0.000	0.000	0.000
42	B	144	GLU	-1	-0.973	-0.806	28.523	-0.191	-0.191	0.000	0.000	0.000	0.000
43	B	145	ARG	0	0.046	-0.103	29.925	0.011	0.011	0.000	0.000	0.000	0.000
44	B	145	ARG	1	0.778	1.012	28.943	0.136	0.136	0.000	0.000	0.000	0.000
45	B	146	GLU	0	0.081	-0.123	31.632	0.013	0.013	0.000	0.000	0.000	0.000
46	B	146	GLU	-1	-0.974	-0.807	32.250	-0.137	-0.137	0.000	0.000	0.000	0.000
47	B	147	LEU	0	0.030	-0.155	32.825	0.013	0.013	0.000	0.000	0.000	0.000
48	B	147	LEU	0	-0.086	0.120	31.800	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	148	ASP	0	0.093	-0.130	34.186	0.006	0.006	0.000	0.000	0.000	0.000
50	B	148	ASP	-1	-1.007	-0.818	33.655	-0.132	-0.132	0.000	0.000	0.000	0.000
51	B	149	GLN	0	0.032	-0.149	35.952	0.008	0.008	0.000	0.000	0.000	0.000
52	B	149	GLN	0	-0.126	0.102	36.283	0.008	0.008	0.000	0.000	0.000	0.000
53	B	150	GLN	0	0.009	-0.143	37.480	0.008	0.008	0.000	0.000	0.000	0.000
54	B	150	GLN	0	-0.052	0.109	36.059	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	151	LYS	0	0.122	-0.092	38.634	0.006	0.006	0.000	0.000	0.000	0.000
56	B	151	LYS	1	0.899	1.108	38.580	0.102	0.102	0.000	0.000	0.000	0.000
57	B	152	LEU	0	0.043	-0.141	40.302	0.004	0.004	0.000	0.000	0.000	0.000
58	B	152	LEU	0	-0.073	0.133	40.678	0.000	0.000	0.000	0.000	0.000	0.000
59	B	153	TRP	0	0.050	-0.116	42.168	0.005	0.005	0.000	0.000	0.000	0.000
60	B	153	TRP	0	-0.042	0.127	42.242	0.003	0.003	0.000	0.000	0.000	0.000
61	B	154	LEU	0	0.140	-0.124	43.432	0.004	0.004	0.000	0.000	0.000	0.000
62	B	154	LEU	0	-0.067	0.140	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	155	GLN	0	0.062	-0.104	44.473	0.003	0.003	0.000	0.000	0.000	0.000
64	B	155	GLN	0	-0.085	0.088	43.760	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	156	GLN	0	0.068	-0.118	46.328	0.003	0.003	0.000	0.000	0.000	0.000
66	B	156	GLN	0	-0.042	0.137	47.177	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	157	SER	0	-0.045	-0.110	47.890	0.004	0.004	0.000	0.000	0.000	0.000
68	B	157	SER	0	-0.023	0.086	47.974	0.000	0.000	0.000	0.000	0.000	0.000
69	B	158	ILE	0	0.113	-0.088	49.064	0.003	0.003	0.000	0.000	0.000	0.000
70	B	158	ILE	0	-0.095	0.095	47.123	0.000	0.000	0.000	0.000	0.000	0.000
71	B	159	LYS	0	0.040	-0.092	50.614	0.002	0.002	0.000	0.000	0.000	0.000
72	B	159	LYS	1	0.806	0.998	49.197	0.062	0.062	0.000	0.000	0.000	0.000
73	B	160	ASN	0	0.110	-0.049	52.488	0.002	0.002	0.000	0.000	0.000	0.000
74	B	160	ASN	0	-0.091	0.060	52.925	0.000	0.000	0.000	0.000	0.000	0.000
75	B	161	VAL	0	0.040	-0.088	53.921	0.003	0.003	0.000	0.000	0.000	0.000
76	B	161	VAL	0	-0.071	0.098	53.362	0.000	0.000	0.000	0.000	0.000	0.000
77	B	162	MET	0	0.070	-0.085	55.221	0.002	0.002	0.000	0.000	0.000	0.000
78	B	162	MET	0	-0.103	0.073	52.757	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	163	ASP	0	0.034	-0.080	57.020	0.001	0.001	0.000	0.000	0.000	0.000
80	B	163	ASP	-1	-1.025	-0.888	57.879	-0.044	-0.044	0.000	0.000	0.000	0.000
81	B	164	ASP	0	0.210	-0.047	59.040	0.000	0.000	0.000	0.000	0.000	0.000
82	B	164	ASP	-1	-0.974	-0.842	59.916	-0.042	-0.042	0.000	0.000	0.000	0.000
83	B	165	SER	0	-0.018	-0.136	61.072	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	165	SER	0	-0.036	0.088	65.283	0.001	0.001	0.000	0.000	0.000	0.000
85	B	166	ILE	0	0.066	-0.138	64.404	0.001	0.001	0.000	0.000	0.000	0.000
86	B	166	ILE	0	-0.073	0.114	64.295	0.000	0.000	0.000	0.000	0.000	0.000
87	B	167	ASN	0	0.084	-0.102	60.716	0.001	0.001	0.000	0.000	0.000	0.000
88	B	167	ASN	0	-0.123	0.078	58.848	0.001	0.001	0.000	0.000	0.000	0.000
89	B	168	ASN	0	0.105	-0.064	62.091	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	168	ASN	0	-0.062	0.089	62.160	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	169	ARG	0	0.036	-0.100	62.903	0.000	0.000	0.000	0.000	0.000	0.000
92	B	169	ARG	1	0.815	1.051	66.757	0.037	0.037	0.000	0.000	0.000	0.000
93	B	170	PHE	0	-0.009	-0.129	64.407	0.001	0.001	0.000	0.000	0.000	0.000
94	B	170	PHE	0	-0.092	0.080	64.119	0.001	0.001	0.000	0.000	0.000	0.000
95	B	171	SER	0	0.100	-0.060	61.034	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	171	SER	0	-0.061	0.068	60.078	0.000	0.000	0.000	0.000	0.000	0.000
97	B	172	TYR	0	0.038	-0.084	61.922	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	172	TYR	0	-0.101	0.082	64.969	0.001	0.001	0.000	0.000	0.000	0.000
99	B	173	VAL	0	0.045	-0.120	62.401	0.000	0.000	0.000	0.000	0.000	0.000
100	B	173	VAL	0	-0.027	0.127	60.304	0.000	0.000	0.000	0.000	0.000	0.000
101	B	174	THR	0	-0.008	-0.084	63.654	0.001	0.001	0.000	0.000	0.000	0.000
102	B	174	THR	0	-0.084	0.003	66.076	0.001	0.001	0.000	0.000	0.000	0.000
103	B	175	HIS	0	0.118	-0.091	65.344	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	175	HIS	0	-0.047	0.093	68.983	0.000	0.000	0.000	0.000	0.000	0.000
105	B	176	GLU	0	0.129	-0.055	66.311	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	176	GLU	-1	-0.974	-0.868	67.392	-0.041	-0.041	0.000	0.000	0.000	0.000
107	B	177	ASP	0	0.056	-0.102	63.198	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	177	ASP	-1	-0.892	-0.784	62.140	-0.048	-0.048	0.000	0.000	0.000	0.000
109	B	178	ILE	0	0.076	-0.099	61.595	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	178	ILE	0	-0.078	0.095	60.969	0.000	0.000	0.000	0.000	0.000	0.000
111	B	179	CYS	0	0.090	-0.124	62.110	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	179	CYS	0	-0.134	0.094	66.185	0.001	0.001	0.000	0.000	0.000	0.000
113	B	180	ASN	0	0.100	-0.066	62.996	0.000	0.000	0.000	0.000	0.000	0.000
114	B	180	ASN	0	-0.115	0.072	62.461	0.001	0.001	0.000	0.000	0.000	0.000
115	B	181	CYS	0	0.011	-0.134	58.747	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	CYS	0	-0.143	0.083	57.677	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	182	PHE	0	-0.011	-0.123	58.237	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	182	PHE	0	-0.109	0.083	56.493	0.000	0.000	0.000	0.000	0.000	0.000
119	B	183	ASN	0	0.196	-0.061	60.439	0.002	0.002	0.000	0.000	0.000	0.000
120	B	183	ASN	0	-0.129	0.069	60.977	0.001	0.001	0.000	0.000	0.000	0.000
121	B	184	GLY	0	-0.024	-0.100	62.335	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	185	ASP	0	0.096	-0.011	63.526	0.000	0.000	0.000	0.000	0.000	0.000
123	B	185	ASP	-1	-1.009	-0.854	61.740	-0.051	-0.051	0.000	0.000	0.000	0.000
124	B	186	THR	0	0.029	-0.082	64.735	0.001	0.001	0.000	0.000	0.000	0.000
125	B	186	THR	0	-0.062	0.053	65.628	0.001	0.001	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.039	-0.111	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	187	LEU	0	-0.041	0.150	61.283	0.000	0.000	0.000	0.000	0.000	0.000
128	B	188	LEU	0	0.142	-0.117	62.603	0.002	0.002	0.000	0.000	0.000	0.000
129	B	188	LEU	0	-0.132	0.105	62.628	0.000	0.000	0.000	0.000	0.000	0.000
130	B	189	ALA	0	0.105	-0.100	61.809	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	189	ALA	0	-0.087	0.121	63.300	0.000	0.000	0.000	0.000	0.000	0.000
132	B	190	ILE	0	0.071	-0.128	61.229	0.002	0.002	0.000	0.000	0.000	0.000
133	B	190	ILE	0	-0.087	0.106	60.129	0.000	0.000	0.000	0.000	0.000	0.000
134	B	191	GLN	0	0.078	-0.109	60.538	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	191	GLN	0	-0.060	0.120	62.092	0.001	0.001	0.000	0.000	0.000	0.000
136	B	192	ALA	0	0.057	-0.115	60.421	0.002	0.002	0.000	0.000	0.000	0.000
137	B	192	ALA	0	-0.032	0.120	59.382	0.000	0.000	0.000	0.000	0.000	0.000
138	B	193	PRO	0	0.028	-0.068	59.777	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	194	SER	0	0.050	0.070	56.141	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	194	SER	0	0.002	0.087	55.066	0.000	0.000	0.000	0.000	0.000	0.000
141	B	195	GLY	0	-0.002	-0.102	53.379	0.001	0.001	0.000	0.000	0.000	0.000
142	B	196	THR	0	0.028	-0.005	54.466	0.000	0.000	0.000	0.000	0.000	0.000
143	B	196	THR	0	-0.093	0.015	56.977	0.001	0.001	0.000	0.000	0.000	0.000
144	B	197	GLN	0	0.089	-0.086	53.335	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	197	GLN	0	-0.077	0.115	50.164	0.002	0.002	0.000	0.000	0.000	0.000
146	B	198	LEU	0	0.128	-0.116	52.956	0.003	0.003	0.000	0.000	0.000	0.000
147	B	198	LEU	0	-0.091	0.120	52.798	0.000	0.000	0.000	0.000	0.000	0.000
148	B	199	GLU	0	0.075	-0.128	52.099	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	199	GLU	-1	-0.984	-0.811	51.899	-0.056	-0.056	0.000	0.000	0.000	0.000
150	B	200	VAL	0	0.036	-0.148	51.783	0.003	0.003	0.000	0.000	0.000	0.000
151	B	200	VAL	0	-0.065	0.138	51.745	0.000	0.000	0.000	0.000	0.000	0.000
152	B	201	PRO	0	-0.025	-0.090	51.253	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	202	ILE	0	0.093	-0.025	50.647	0.000	0.000	0.000	0.000	0.000	0.000
154	B	202	ILE	0	-0.047	0.143	48.539	0.000	0.000	0.000	0.000	0.000	0.000
155	B	203	PRO	0	-0.006	-0.103	51.351	0.003	0.003	0.000	0.000	0.000	0.000
156	B	204	GLU	0	0.031	-0.033	54.222	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	204	GLU	-1	-1.016	-0.856	52.554	-0.055	-0.055	0.000	0.000	0.000	0.000
158	B	205	MET	0	0.086	-0.125	54.997	0.001	0.001	0.000	0.000	0.000	0.000
159	B	205	MET	0	-0.109	0.108	57.689	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	206	GLY	0	-0.003	-0.095	58.332	0.000	0.000	0.000	0.000	0.000	0.000
161	B	207	GLN	0	0.079	0.023	61.176	0.001	0.001	0.000	0.000	0.000	0.000
162	B	207	GLN	0	-0.100	0.064	63.676	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	208	ASN	0	0.093	-0.048	64.324	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	208	ASN	0	-0.050	0.056	68.373	0.000	0.000	0.000	0.000	0.000	0.000
165	B	209	GLY	0	-0.014	-0.110	65.884	0.000	0.000	0.000	0.000	0.000	0.000
166	B	210	GLN	0	0.161	0.044	62.677	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	210	GLN	0	-0.141	0.066	62.889	0.002	0.002	0.000	0.000	0.000	0.000
168	B	211	LYS	0	0.083	-0.115	58.656	0.000	0.000	0.000	0.000	0.000	0.000
169	B	211	LYS	1	0.881	1.081	54.825	0.056	0.056	0.000	0.000	0.000	0.000
170	B	212	LYS	0	0.040	-0.067	58.128	0.002	0.002	0.000	0.000	0.000	0.000
171	B	212	LYS	1	0.875	1.063	56.273	0.050	0.050	0.000	0.000	0.000	0.000
172	B	213	TYR	0	0.064	-0.109	57.221	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	213	TYR	0	-0.044	0.116	55.503	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	214	GLN	0	0.080	-0.085	57.303	0.002	0.002	0.000	0.000	0.000	0.000
175	B	214	GLN	0	-0.067	0.082	57.585	0.000	0.000	0.000	0.000	0.000	0.000
176	B	215	ILE	0	0.115	-0.104	56.733	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	215	ILE	0	-0.049	0.116	56.399	0.000	0.000	0.000	0.000	0.000	0.000
178	B	216	ASN	0	0.080	-0.088	56.609	0.002	0.002	0.000	0.000	0.000	0.000
179	B	216	ASN	0	-0.114	0.078	56.398	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	217	LEU	0	0.084	-0.116	56.640	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	217	LEU	0	-0.066	0.131	57.190	0.000	0.000	0.000	0.000	0.000	0.000
182	B	218	LYS	0	0.068	-0.099	57.679	0.002	0.002	0.000	0.000	0.000	0.000
183	B	218	LYS	1	0.749	0.985	53.944	0.054	0.054	0.000	0.000	0.000	0.000
184	B	219	SER	0	0.113	-0.071	57.994	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	219	SER	0	-0.047	0.081	60.870	0.000	0.000	0.000	0.000	0.000	0.000
186	B	220	HIS	0	0.034	-0.100	59.623	0.002	0.002	0.000	0.000	0.000	0.000
187	B	220	HIS	0	-0.057	0.100	56.471	0.000	0.000	0.000	0.000	0.000	0.000
188	B	221	SER	0	0.029	-0.106	60.815	0.002	0.002	0.000	0.000	0.000	0.000
189	B	221	SER	0	-0.018	0.106	59.478	0.000	0.000	0.000	0.000	0.000	0.000
190	B	222	GLY	0	-0.027	-0.098	62.045	0.001	0.001	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.021	0.000	64.456	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	224	ILE	0	0.086	0.011	64.141	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	224	ILE	0	-0.059	0.094	62.308	0.000	0.000	0.000	0.000	0.000	0.000
194	B	225	HIS	0	0.077	-0.099	64.952	0.001	0.001	0.000	0.000	0.000	0.000
195	B	225	HIS	0	-0.073	0.108	66.263	0.000	0.000	0.000	0.000	0.000	0.000
196	B	226	VAL	0	0.041	-0.121	65.135	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	226	VAL	0	-0.087	0.100	64.738	0.000	0.000	0.000	0.000	0.000	0.000
198	B	227	LEU	0	0.132	-0.098	66.098	0.002	0.002	0.000	0.000	0.000	0.000
199	B	227	LEU	0	-0.105	0.105	66.649	0.000	0.000	0.000	0.000	0.000	0.000
200	B	228	LEU	0	0.099	-0.107	66.522	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	228	LEU	0	-0.121	0.101	67.711	0.000	0.000	0.000	0.000	0.000	0.000
202	B	229	ILE	0	-0.011	-0.147	66.549	0.002	0.002	0.000	0.000	0.000	0.000
203	B	229	ILE	0	-0.046	0.116	64.766	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	ASN	0	-0.003	-0.071	67.946	0.000	0.000	0.000	0.000	0.000	0.000
205	B	230	ASN	0	0.011	-0.003	71.664	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:124:LYS)