FMO DATABASE

FMODB ID: KKG13

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	OptAll
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	-631157.629578
FMO2-HF: Nuclear repulsion	587605.611827
FMO2-HF: Total energy	-43552.017751
FMO2-MP2: Total energy	-43677.527464

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.
-1.052	4.54	0.241	-2.979	-2.854	0.003

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 : 0.151 / q_NPA : 0.039

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	-0.906	-0.813	3.155	-3.265	-1.256	0.212	-1.256	-0.966	-0.008
5	B	126	VAL	0	0.084	-0.077	3.446	-0.452	2.639	0.004	-2.000	-1.096	0.010
6	B	126	VAL	0	-0.048	0.106	3.464	0.036	0.001	-0.003	0.140	-0.103	0.000
7	B	127	ILE	0	0.093	-0.090	3.794	1.225	1.573	-0.001	-0.164	-0.182	0.000
8	B	127	ILE	0	-0.104	0.077	3.288	0.172	0.138	0.032	0.327	-0.324	0.001
9	B	128	ASP	0	0.050	-0.114	4.142	1.324	1.483	-0.002	-0.017	-0.140	0.000
10	B	128	ASP	-1	-0.879	-0.802	4.706	-4.345	-4.291	-0.001	-0.009	-0.043	0.000
11	B	129	ARG	0	0.110	-0.080	5.847	0.817	0.817	0.000	0.000	0.000	0.000
12	B	129	ARG	1	0.752	1.001	7.140	2.257	2.257	0.000	0.000	0.000	0.000
13	B	130	LEU	0	0.063	-0.099	7.877	0.449	0.449	0.000	0.000	0.000	0.000
14	B	130	LEU	0	-0.096	0.088	7.669	0.034	0.034	0.000	0.000	0.000	0.000
15	B	131	ARG	0	0.104	-0.084	8.358	0.304	0.304	0.000	0.000	0.000	0.000
16	B	131	ARG	1	0.772	1.005	8.579	0.531	0.531	0.000	0.000	0.000	0.000
17	B	132	TYR	0	0.113	-0.078	9.874	0.245	0.245	0.000	0.000	0.000	0.000
18	B	132	TYR	0	-0.144	0.048	10.928	-0.045	-0.045	0.000	0.000	0.000	0.000
19	B	133	LEU	0	0.182	-0.044	11.896	0.169	0.169	0.000	0.000	0.000	0.000
20	B	133	LEU	0	-0.083	0.098	13.036	-0.026	-0.026	0.000	0.000	0.000	0.000
21	B	134	LYS	0	-0.042	-0.122	13.045	0.111	0.111	0.000	0.000	0.000	0.000
22	B	134	LYS	1	0.693	0.962	12.947	0.418	0.418	0.000	0.000	0.000	0.000
23	B	135	ALA	0	0.152	-0.088	14.733	0.076	0.076	0.000	0.000	0.000	0.000
24	B	135	ALA	0	-0.083	0.085	14.650	0.003	0.003	0.000	0.000	0.000	0.000
25	B	136	GLU	0	0.106	-0.098	16.037	0.076	0.076	0.000	0.000	0.000	0.000
26	B	136	GLU	-1	-0.974	-0.804	16.864	-0.546	-0.546	0.000	0.000	0.000	0.000
27	B	137	ILE	0	0.039	-0.096	17.808	0.053	0.053	0.000	0.000	0.000	0.000
28	B	137	ILE	0	-0.072	0.077	17.788	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	138	GLU	0	0.095	-0.081	19.426	0.029	0.029	0.000	0.000	0.000	0.000
30	B	138	GLU	-1	-0.904	-0.812	19.023	-0.364	-0.364	0.000	0.000	0.000	0.000
31	B	139	ASP	0	0.085	-0.101	21.288	0.036	0.036	0.000	0.000	0.000	0.000
32	B	139	ASP	-1	-0.978	-0.852	22.263	-0.252	-0.252	0.000	0.000	0.000	0.000
33	B	140	LEU	0	0.062	-0.103	22.554	0.033	0.033	0.000	0.000	0.000	0.000
34	B	140	LEU	0	-0.085	0.092	21.563	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	141	GLU	0	0.171	-0.052	23.685	0.019	0.019	0.000	0.000	0.000	0.000
36	B	141	GLU	-1	-1.006	-0.847	23.943	-0.213	-0.213	0.000	0.000	0.000	0.000
37	B	142	LEU	0	0.070	-0.118	25.464	0.019	0.019	0.000	0.000	0.000	0.000
38	B	142	LEU	0	-0.105	0.099	25.271	0.004	0.004	0.000	0.000	0.000	0.000
39	B	143	LYS	0	0.105	-0.103	27.027	0.023	0.023	0.000	0.000	0.000	0.000
40	B	143	LYS	1	0.761	1.019	27.563	0.163	0.163	0.000	0.000	0.000	0.000
41	B	144	GLU	0	0.090	-0.117	28.163	0.018	0.018	0.000	0.000	0.000	0.000
42	B	144	GLU	-1	-0.993	-0.840	28.453	-0.229	-0.229	0.000	0.000	0.000	0.000
43	B	145	ARG	0	0.034	-0.125	29.642	0.013	0.013	0.000	0.000	0.000	0.000
44	B	145	ARG	1	0.804	1.028	29.003	0.165	0.165	0.000	0.000	0.000	0.000
45	B	146	GLU	0	0.104	-0.086	31.348	0.015	0.015	0.000	0.000	0.000	0.000
46	B	146	GLU	-1	-0.902	-0.781	31.890	-0.149	-0.149	0.000	0.000	0.000	0.000
47	B	147	LEU	0	0.050	-0.129	32.724	0.014	0.014	0.000	0.000	0.000	0.000
48	B	147	LEU	0	-0.089	0.116	31.227	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	148	ASP	0	0.100	-0.103	34.016	0.009	0.009	0.000	0.000	0.000	0.000
50	B	148	ASP	-1	-0.901	-0.788	34.220	-0.137	-0.137	0.000	0.000	0.000	0.000
51	B	149	GLN	0	0.047	-0.112	35.807	0.008	0.008	0.000	0.000	0.000	0.000
52	B	149	GLN	0	-0.146	0.058	35.126	0.007	0.007	0.000	0.000	0.000	0.000
53	B	150	GLN	0	0.075	-0.119	37.319	0.010	0.010	0.000	0.000	0.000	0.000
54	B	150	GLN	0	-0.097	0.080	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	151	LYS	0	0.120	-0.078	38.414	0.008	0.008	0.000	0.000	0.000	0.000
56	B	151	LYS	1	0.763	1.037	37.683	0.126	0.126	0.000	0.000	0.000	0.000
57	B	152	LEU	0	0.091	-0.121	39.872	0.005	0.005	0.000	0.000	0.000	0.000
58	B	152	LEU	0	-0.101	0.113	40.277	0.000	0.000	0.000	0.000	0.000	0.000
59	B	153	TRP	0	0.067	-0.100	41.796	0.005	0.005	0.000	0.000	0.000	0.000
60	B	153	TRP	0	-0.092	0.098	41.538	0.003	0.003	0.000	0.000	0.000	0.000
61	B	154	LEU	0	0.148	-0.109	43.018	0.007	0.007	0.000	0.000	0.000	0.000
62	B	154	LEU	0	-0.097	0.120	42.475	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	155	GLN	0	0.063	-0.092	44.127	0.005	0.005	0.000	0.000	0.000	0.000
64	B	155	GLN	0	-0.082	0.078	42.282	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	156	GLN	0	0.083	-0.083	45.971	0.003	0.003	0.000	0.000	0.000	0.000
66	B	156	GLN	0	-0.060	0.109	47.096	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	157	SER	0	-0.004	-0.099	47.567	0.004	0.004	0.000	0.000	0.000	0.000
68	B	157	SER	0	-0.063	0.049	47.501	0.000	0.000	0.000	0.000	0.000	0.000
69	B	158	ILE	0	0.122	-0.078	48.739	0.004	0.004	0.000	0.000	0.000	0.000
70	B	158	ILE	0	-0.101	0.093	46.855	0.000	0.000	0.000	0.000	0.000	0.000
71	B	159	LYS	0	0.081	-0.081	50.265	0.003	0.003	0.000	0.000	0.000	0.000
72	B	159	LYS	1	0.785	0.994	49.195	0.073	0.073	0.000	0.000	0.000	0.000
73	B	160	ASN	0	0.078	-0.067	52.043	0.002	0.002	0.000	0.000	0.000	0.000
74	B	160	ASN	0	-0.098	0.054	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	161	VAL	0	0.069	-0.075	53.478	0.003	0.003	0.000	0.000	0.000	0.000
76	B	161	VAL	0	-0.103	0.090	53.331	0.000	0.000	0.000	0.000	0.000	0.000
77	B	162	MET	0	0.101	-0.085	54.773	0.003	0.003	0.000	0.000	0.000	0.000
78	B	162	MET	0	-0.113	0.071	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	163	ASP	0	0.056	-0.065	56.562	0.001	0.001	0.000	0.000	0.000	0.000
80	B	163	ASP	-1	-0.983	-0.852	57.977	-0.052	-0.052	0.000	0.000	0.000	0.000
81	B	164	ASP	0	0.147	-0.092	58.898	0.001	0.001	0.000	0.000	0.000	0.000
82	B	164	ASP	-1	-0.878	-0.811	60.172	-0.047	-0.047	0.000	0.000	0.000	0.000
83	B	165	SER	0	0.037	-0.076	60.880	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	165	SER	0	-0.094	0.050	64.769	0.001	0.001	0.000	0.000	0.000	0.000
85	B	166	ILE	0	0.065	-0.104	64.142	0.000	0.000	0.000	0.000	0.000	0.000
86	B	166	ILE	0	-0.102	0.078	64.301	0.000	0.000	0.000	0.000	0.000	0.000
87	B	167	ASN	0	0.100	-0.083	60.332	0.001	0.001	0.000	0.000	0.000	0.000
88	B	167	ASN	0	-0.159	0.043	58.615	0.001	0.001	0.000	0.000	0.000	0.000
89	B	168	ASN	0	0.175	-0.036	61.749	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	168	ASN	0	-0.177	0.042	61.726	0.001	0.001	0.000	0.000	0.000	0.000
91	B	169	ARG	0	0.044	-0.087	62.550	0.000	0.000	0.000	0.000	0.000	0.000
92	B	169	ARG	1	0.775	1.019	66.608	0.042	0.042	0.000	0.000	0.000	0.000
93	B	170	PHE	0	0.006	-0.114	64.069	0.002	0.002	0.000	0.000	0.000	0.000
94	B	170	PHE	0	-0.104	0.071	63.993	0.001	0.001	0.000	0.000	0.000	0.000
95	B	171	SER	0	0.124	-0.052	60.538	0.000	0.000	0.000	0.000	0.000	0.000
96	B	171	SER	0	-0.040	0.088	59.678	0.000	0.000	0.000	0.000	0.000	0.000
97	B	172	TYR	0	0.021	-0.102	61.497	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	172	TYR	0	-0.122	0.057	64.657	0.001	0.001	0.000	0.000	0.000	0.000
99	B	173	VAL	0	0.030	-0.108	62.601	0.000	0.000	0.000	0.000	0.000	0.000
100	B	173	VAL	0	-0.035	0.106	60.545	0.000	0.000	0.000	0.000	0.000	0.000
101	B	174	THR	0	-0.034	-0.094	63.802	0.001	0.001	0.000	0.000	0.000	0.000
102	B	174	THR	0	-0.074	0.010	66.315	0.001	0.001	0.000	0.000	0.000	0.000
103	B	175	HIS	0	0.141	-0.086	65.478	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	175	HIS	0	-0.055	0.095	69.080	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	176	GLU	0	0.158	-0.064	66.223	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	176	GLU	-1	-0.957	-0.840	67.571	-0.045	-0.045	0.000	0.000	0.000	0.000
107	B	177	ASP	0	0.039	-0.092	63.134	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	177	ASP	-1	-0.850	-0.783	62.060	-0.052	-0.052	0.000	0.000	0.000	0.000
109	B	178	ILE	0	0.080	-0.079	61.700	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	178	ILE	0	-0.089	0.086	60.835	0.000	0.000	0.000	0.000	0.000	0.000
111	B	179	CYS	0	0.084	-0.109	62.437	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	179	CYS	0	-0.113	0.076	66.443	0.000	0.000	0.000	0.000	0.000	0.000
113	B	180	ASN	0	0.075	-0.048	62.980	0.000	0.000	0.000	0.000	0.000	0.000
114	B	180	ASN	0	-0.158	0.026	62.221	0.000	0.000	0.000	0.000	0.000	0.000
115	B	181	CYS	0	0.102	-0.112	58.968	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	CYS	0	-0.168	0.068	58.026	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	182	PHE	0	-0.018	-0.110	58.505	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	182	PHE	0	-0.125	0.075	56.626	0.000	0.000	0.000	0.000	0.000	0.000
119	B	183	ASN	0	0.171	-0.072	60.755	0.002	0.002	0.000	0.000	0.000	0.000
120	B	183	ASN	0	-0.129	0.075	61.106	0.001	0.001	0.000	0.000	0.000	0.000
121	B	184	GLY	0	-0.001	-0.109	62.697	0.000	0.000	0.000	0.000	0.000	0.000
122	B	185	ASP	0	0.092	0.038	63.791	0.000	0.000	0.000	0.000	0.000	0.000
123	B	185	ASP	-1	-1.049	-0.886	62.062	-0.056	-0.056	0.000	0.000	0.000	0.000
124	B	186	THR	0	0.078	-0.094	64.285	0.002	0.002	0.000	0.000	0.000	0.000
125	B	186	THR	0	-0.062	0.039	65.924	0.001	0.001	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.000	-0.104	63.180	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	187	LEU	0	-0.060	0.138	61.605	0.000	0.000	0.000	0.000	0.000	0.000
128	B	188	LEU	0	0.149	-0.094	62.772	0.002	0.002	0.000	0.000	0.000	0.000
129	B	188	LEU	0	-0.127	0.096	63.010	0.000	0.000	0.000	0.000	0.000	0.000
130	B	189	ALA	0	0.143	-0.072	62.024	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	189	ALA	0	-0.067	0.108	63.342	0.000	0.000	0.000	0.000	0.000	0.000
132	B	190	ILE	0	0.032	-0.121	61.440	0.002	0.002	0.000	0.000	0.000	0.000
133	B	190	ILE	0	-0.090	0.090	60.636	0.000	0.000	0.000	0.000	0.000	0.000
134	B	191	GLN	0	0.106	-0.096	60.769	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	191	GLN	0	-0.077	0.108	62.198	0.001	0.001	0.000	0.000	0.000	0.000
136	B	192	ALA	0	0.051	-0.115	60.427	0.002	0.002	0.000	0.000	0.000	0.000
137	B	192	ALA	0	-0.036	0.108	59.402	0.000	0.000	0.000	0.000	0.000	0.000
138	B	193	PRO	0	0.017	-0.071	60.015	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	194	SER	0	0.050	0.021	56.189	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	194	SER	0	-0.008	0.091	55.391	0.000	0.000	0.000	0.000	0.000	0.000
141	B	195	GLY	0	0.003	-0.105	53.590	0.001	0.001	0.000	0.000	0.000	0.000
142	B	196	THR	0	0.023	0.000	54.673	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	196	THR	0	-0.066	0.055	57.306	0.001	0.001	0.000	0.000	0.000	0.000
144	B	197	GLN	0	0.103	-0.067	53.397	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	197	GLN	0	-0.071	0.111	50.906	0.002	0.002	0.000	0.000	0.000	0.000
146	B	198	LEU	0	0.098	-0.107	52.942	0.004	0.004	0.000	0.000	0.000	0.000
147	B	198	LEU	0	-0.059	0.120	52.466	0.000	0.000	0.000	0.000	0.000	0.000
148	B	199	GLU	0	0.075	-0.126	51.948	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	199	GLU	-1	-0.945	-0.802	51.659	-0.070	-0.070	0.000	0.000	0.000	0.000
150	B	200	VAL	0	0.022	-0.139	51.820	0.004	0.004	0.000	0.000	0.000	0.000
151	B	200	VAL	0	-0.072	0.134	51.794	0.000	0.000	0.000	0.000	0.000	0.000
152	B	201	PRO	0	-0.010	-0.093	51.433	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	202	ILE	0	0.116	-0.007	50.475	0.001	0.001	0.000	0.000	0.000	0.000
154	B	202	ILE	0	-0.061	0.137	48.313	0.000	0.000	0.000	0.000	0.000	0.000
155	B	203	PRO	0	0.033	-0.099	51.155	0.003	0.003	0.000	0.000	0.000	0.000
156	B	204	GLU	0	0.085	-0.003	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	204	GLU	-1	-0.962	-0.828	53.215	-0.068	-0.068	0.000	0.000	0.000	0.000
158	B	205	MET	0	0.090	-0.127	54.989	0.001	0.001	0.000	0.000	0.000	0.000
159	B	205	MET	0	-0.099	0.100	57.699	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	206	GLY	0	-0.010	-0.094	58.335	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	207	GLN	0	0.097	0.038	61.037	0.001	0.001	0.000	0.000	0.000	0.000
162	B	207	GLN	0	-0.043	0.089	63.383	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	208	ASN	0	0.071	-0.055	64.102	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	208	ASN	0	-0.078	0.074	68.110	0.000	0.000	0.000	0.000	0.000	0.000
165	B	209	GLY	0	-0.025	-0.140	65.216	0.001	0.001	0.000	0.000	0.000	0.000
166	B	210	GLN	0	0.050	0.018	63.123	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	210	GLN	0	-0.096	0.079	63.079	0.002	0.002	0.000	0.000	0.000	0.000
168	B	211	LYS	0	0.143	-0.099	59.031	0.000	0.000	0.000	0.000	0.000	0.000
169	B	211	LYS	1	0.795	1.040	54.395	0.069	0.069	0.000	0.000	0.000	0.000
170	B	212	LYS	0	-0.002	-0.081	58.248	0.002	0.002	0.000	0.000	0.000	0.000
171	B	212	LYS	1	0.813	1.022	54.938	0.066	0.066	0.000	0.000	0.000	0.000
172	B	213	TYR	0	0.033	-0.127	57.212	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	213	TYR	0	-0.007	0.116	55.227	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	214	GLN	0	0.079	-0.059	57.340	0.002	0.002	0.000	0.000	0.000	0.000
175	B	214	GLN	0	-0.056	0.085	57.797	0.000	0.000	0.000	0.000	0.000	0.000
176	B	215	ILE	0	0.108	-0.079	56.729	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	215	ILE	0	-0.061	0.098	55.993	0.000	0.000	0.000	0.000	0.000	0.000
178	B	216	ASN	0	0.123	-0.042	56.547	0.003	0.003	0.000	0.000	0.000	0.000
179	B	216	ASN	0	-0.119	0.052	56.145	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	217	LEU	0	0.092	-0.131	56.862	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	217	LEU	0	-0.063	0.104	57.086	0.000	0.000	0.000	0.000	0.000	0.000
182	B	218	LYS	0	0.035	-0.096	57.662	0.002	0.002	0.000	0.000	0.000	0.000
183	B	218	LYS	1	0.698	0.967	54.596	0.066	0.066	0.000	0.000	0.000	0.000
184	B	219	SER	0	0.089	-0.075	57.854	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	219	SER	0	-0.031	0.066	61.048	0.000	0.000	0.000	0.000	0.000	0.000
186	B	220	HIS	0	0.010	-0.097	59.601	0.002	0.002	0.000	0.000	0.000	0.000
187	B	220	HIS	0	-0.027	0.106	56.388	0.001	0.001	0.000	0.000	0.000	0.000
188	B	221	SER	0	0.009	-0.093	60.849	0.002	0.002	0.000	0.000	0.000	0.000
189	B	221	SER	0	-0.022	0.095	59.488	0.000	0.000	0.000	0.000	0.000	0.000
190	B	222	GLY	0	-0.004	-0.097	62.051	0.001	0.001	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.013	0.005	64.363	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	224	ILE	0	0.056	0.023	64.025	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	224	ILE	0	-0.044	0.095	62.078	0.000	0.000	0.000	0.000	0.000	0.000
194	B	225	HIS	0	0.063	-0.094	64.967	0.002	0.002	0.000	0.000	0.000	0.000
195	B	225	HIS	0	-0.056	0.096	66.327	0.000	0.000	0.000	0.000	0.000	0.000
196	B	226	VAL	0	0.036	-0.118	65.077	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	226	VAL	0	-0.073	0.094	65.060	0.000	0.000	0.000	0.000	0.000	0.000
198	B	227	LEU	0	0.120	-0.102	66.276	0.002	0.002	0.000	0.000	0.000	0.000
199	B	227	LEU	0	-0.109	0.108	66.843	0.000	0.000	0.000	0.000	0.000	0.000
200	B	228	LEU	0	0.116	-0.089	66.581	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	228	LEU	0	-0.112	0.092	67.849	0.000	0.000	0.000	0.000	0.000	0.000
202	B	229	ILE	0	0.009	-0.127	66.424	0.002	0.002	0.000	0.000	0.000	0.000
203	B	229	ILE	0	-0.083	0.105	64.700	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	ASN	0	-0.009	-0.092	67.844	0.000	0.000	0.000	0.000	0.000	0.000
205	B	230	ASN	0	0.013	-0.004	71.273	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)