FMO DATABASE

FMODB ID: QKV9Y

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	OptHSide
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	-630245.365014
FMO2-HF: Nuclear repulsion	586693.811711
FMO2-HF: Total energy	-43551.553303
FMO2-MP2: Total energy	-43677.049405

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.
-0.342	3.172	0.163	-1.273	-2.406	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 : 0.139 / 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	-0.965	-0.834	3.385	-2.989	-1.343	0.097	-0.925	-0.819	-0.005
5	B	126	VAL	0	0.093	-0.089	3.316	-0.156	1.607	-0.006	-0.915	-0.841	0.006
6	B	126	VAL	0	-0.061	0.109	3.369	0.108	-0.001	0.016	0.222	-0.130	0.001
7	B	127	ILE	0	0.102	-0.079	3.299	1.457	1.558	-0.002	0.051	-0.151	0.000
8	B	127	ILE	0	-0.105	0.069	3.318	0.349	0.271	0.061	0.317	-0.300	0.001
9	B	128	ASP	0	-0.012	-0.163	4.496	1.387	1.544	-0.002	-0.013	-0.143	0.000
10	B	128	ASP	-1	-0.888	-0.807	4.822	-4.487	-4.453	-0.001	-0.010	-0.022	0.000
11	B	129	ARG	0	0.119	-0.075	6.076	0.595	0.595	0.000	0.000	0.000	0.000
12	B	129	ARG	1	0.831	1.059	6.916	2.341	2.341	0.000	0.000	0.000	0.000
13	B	130	LEU	0	0.028	-0.099	7.912	0.431	0.431	0.000	0.000	0.000	0.000
14	B	130	LEU	0	-0.095	0.093	7.755	0.048	0.048	0.000	0.000	0.000	0.000
15	B	131	ARG	0	0.118	-0.077	8.538	0.276	0.276	0.000	0.000	0.000	0.000
16	B	131	ARG	1	0.821	1.038	8.687	0.534	0.534	0.000	0.000	0.000	0.000
17	B	132	TYR	0	0.108	-0.083	9.955	0.243	0.243	0.000	0.000	0.000	0.000
18	B	132	TYR	0	-0.114	0.071	10.750	-0.067	-0.067	0.000	0.000	0.000	0.000
19	B	133	LEU	0	0.178	-0.055	11.847	0.159	0.159	0.000	0.000	0.000	0.000
20	B	133	LEU	0	-0.082	0.105	12.989	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	134	LYS	0	-0.028	-0.130	13.015	0.102	0.102	0.000	0.000	0.000	0.000
22	B	134	LYS	1	0.707	0.970	13.096	0.404	0.404	0.000	0.000	0.000	0.000
23	B	135	ALA	0	0.092	-0.114	14.567	0.089	0.089	0.000	0.000	0.000	0.000
24	B	135	ALA	0	-0.056	0.088	14.455	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	136	GLU	0	0.076	-0.104	15.952	0.071	0.071	0.000	0.000	0.000	0.000
26	B	136	GLU	-1	-0.961	-0.807	16.913	-0.563	-0.563	0.000	0.000	0.000	0.000
27	B	137	ILE	0	0.061	-0.085	18.066	0.046	0.046	0.000	0.000	0.000	0.000
28	B	137	ILE	0	-0.088	0.084	18.044	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	138	GLU	0	0.101	-0.096	19.873	0.032	0.032	0.000	0.000	0.000	0.000
30	B	138	GLU	-1	-0.842	-0.799	19.087	-0.360	-0.360	0.000	0.000	0.000	0.000
31	B	139	ASP	0	0.050	-0.096	21.439	0.039	0.039	0.000	0.000	0.000	0.000
32	B	139	ASP	-1	-0.967	-0.841	22.097	-0.273	-0.273	0.000	0.000	0.000	0.000
33	B	140	LEU	0	0.057	-0.120	22.476	0.032	0.032	0.000	0.000	0.000	0.000
34	B	140	LEU	0	-0.091	0.098	21.152	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	141	GLU	0	0.097	-0.075	23.753	0.016	0.016	0.000	0.000	0.000	0.000
36	B	141	GLU	-1	-1.013	-0.845	23.963	-0.199	-0.199	0.000	0.000	0.000	0.000
37	B	142	LEU	0	0.079	-0.138	25.509	0.019	0.019	0.000	0.000	0.000	0.000
38	B	142	LEU	0	-0.084	0.104	25.685	0.004	0.004	0.000	0.000	0.000	0.000
39	B	143	LYS	0	0.103	-0.097	27.083	0.023	0.023	0.000	0.000	0.000	0.000
40	B	143	LYS	1	0.775	1.034	27.570	0.170	0.170	0.000	0.000	0.000	0.000
41	B	144	GLU	0	0.084	-0.129	28.411	0.016	0.016	0.000	0.000	0.000	0.000
42	B	144	GLU	-1	-0.977	-0.824	28.553	-0.217	-0.217	0.000	0.000	0.000	0.000
43	B	145	ARG	0	0.057	-0.100	29.903	0.012	0.012	0.000	0.000	0.000	0.000
44	B	145	ARG	1	0.792	1.015	29.100	0.156	0.156	0.000	0.000	0.000	0.000
45	B	146	GLU	0	0.083	-0.108	31.616	0.015	0.015	0.000	0.000	0.000	0.000
46	B	146	GLU	-1	-0.901	-0.780	32.211	-0.155	-0.155	0.000	0.000	0.000	0.000
47	B	147	LEU	0	0.040	-0.135	32.818	0.014	0.014	0.000	0.000	0.000	0.000
48	B	147	LEU	0	-0.078	0.115	31.327	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	148	ASP	0	0.082	-0.127	34.188	0.007	0.007	0.000	0.000	0.000	0.000
50	B	148	ASP	-1	-0.999	-0.823	34.171	-0.140	-0.140	0.000	0.000	0.000	0.000
51	B	149	GLN	0	0.007	-0.142	35.929	0.008	0.008	0.000	0.000	0.000	0.000
52	B	149	GLN	0	-0.139	0.071	35.608	0.007	0.007	0.000	0.000	0.000	0.000
53	B	150	GLN	0	0.047	-0.138	37.470	0.010	0.010	0.000	0.000	0.000	0.000
54	B	150	GLN	0	-0.089	0.092	35.882	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	151	LYS	0	0.115	-0.090	38.627	0.007	0.007	0.000	0.000	0.000	0.000
56	B	151	LYS	1	0.850	1.074	38.385	0.116	0.116	0.000	0.000	0.000	0.000
57	B	152	LEU	0	0.051	-0.134	40.289	0.005	0.005	0.000	0.000	0.000	0.000
58	B	152	LEU	0	-0.077	0.127	40.577	0.000	0.000	0.000	0.000	0.000	0.000
59	B	153	TRP	0	0.019	-0.117	42.144	0.005	0.005	0.000	0.000	0.000	0.000
60	B	153	TRP	0	-0.059	0.105	41.989	0.003	0.003	0.000	0.000	0.000	0.000
61	B	154	LEU	0	0.163	-0.106	43.410	0.005	0.005	0.000	0.000	0.000	0.000
62	B	154	LEU	0	-0.068	0.135	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	155	GLN	0	0.066	-0.099	44.463	0.004	0.004	0.000	0.000	0.000	0.000
64	B	155	GLN	0	-0.045	0.113	42.961	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	156	GLN	0	0.061	-0.088	46.313	0.003	0.003	0.000	0.000	0.000	0.000
66	B	156	GLN	0	-0.039	0.128	47.220	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	157	SER	0	-0.028	-0.116	47.880	0.004	0.004	0.000	0.000	0.000	0.000
68	B	157	SER	0	-0.024	0.069	47.848	0.000	0.000	0.000	0.000	0.000	0.000
69	B	158	ILE	0	0.114	-0.074	49.064	0.004	0.004	0.000	0.000	0.000	0.000
70	B	158	ILE	0	-0.099	0.096	47.081	0.000	0.000	0.000	0.000	0.000	0.000
71	B	159	LYS	0	0.060	-0.106	50.602	0.002	0.002	0.000	0.000	0.000	0.000
72	B	159	LYS	1	0.792	1.001	49.360	0.069	0.069	0.000	0.000	0.000	0.000
73	B	160	ASN	0	0.074	-0.056	52.475	0.002	0.002	0.000	0.000	0.000	0.000
74	B	160	ASN	0	-0.086	0.058	52.879	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	161	VAL	0	0.068	-0.069	53.915	0.003	0.003	0.000	0.000	0.000	0.000
76	B	161	VAL	0	-0.090	0.095	53.645	0.000	0.000	0.000	0.000	0.000	0.000
77	B	162	MET	0	0.101	-0.082	55.215	0.003	0.003	0.000	0.000	0.000	0.000
78	B	162	MET	0	-0.106	0.066	52.782	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	163	ASP	0	0.047	-0.069	57.013	0.001	0.001	0.000	0.000	0.000	0.000
80	B	163	ASP	-1	-1.031	-0.883	57.873	-0.049	-0.049	0.000	0.000	0.000	0.000
81	B	164	ASP	0	0.205	-0.049	59.024	0.000	0.000	0.000	0.000	0.000	0.000
82	B	164	ASP	-1	-0.893	-0.815	60.201	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	165	SER	0	-0.059	-0.144	61.063	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	165	SER	0	-0.036	0.079	65.300	0.001	0.001	0.000	0.000	0.000	0.000
85	B	166	ILE	0	0.054	-0.118	64.342	0.001	0.001	0.000	0.000	0.000	0.000
86	B	166	ILE	0	-0.088	0.094	64.491	0.000	0.000	0.000	0.000	0.000	0.000
87	B	167	ASN	0	0.070	-0.114	60.704	0.001	0.001	0.000	0.000	0.000	0.000
88	B	167	ASN	0	-0.144	0.060	58.846	0.000	0.000	0.000	0.000	0.000	0.000
89	B	168	ASN	0	0.128	-0.045	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	168	ASN	0	-0.095	0.078	62.059	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ARG	0	0.045	-0.086	62.897	0.000	0.000	0.000	0.000	0.000	0.000
92	B	169	ARG	1	0.806	1.038	66.859	0.041	0.041	0.000	0.000	0.000	0.000
93	B	170	PHE	0	0.004	-0.114	64.408	0.001	0.001	0.000	0.000	0.000	0.000
94	B	170	PHE	0	-0.099	0.074	64.268	0.001	0.001	0.000	0.000	0.000	0.000
95	B	171	SER	0	0.114	-0.060	60.972	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	171	SER	0	-0.043	0.095	60.105	0.000	0.000	0.000	0.000	0.000	0.000
97	B	172	TYR	0	0.032	-0.106	61.926	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	172	TYR	0	-0.107	0.070	64.944	0.001	0.001	0.000	0.000	0.000	0.000
99	B	173	VAL	0	0.034	-0.123	62.348	0.000	0.000	0.000	0.000	0.000	0.000
100	B	173	VAL	0	-0.040	0.123	60.295	0.000	0.000	0.000	0.000	0.000	0.000
101	B	174	THR	0	-0.026	-0.089	63.613	0.001	0.001	0.000	0.000	0.000	0.000
102	B	174	THR	0	-0.078	0.006	66.236	0.001	0.001	0.000	0.000	0.000	0.000
103	B	175	HIS	0	0.134	-0.086	65.306	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	175	HIS	0	-0.053	0.087	68.961	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	176	GLU	0	0.148	-0.068	66.276	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	176	GLU	-1	-1.000	-0.853	67.458	-0.044	-0.044	0.000	0.000	0.000	0.000
107	B	177	ASP	0	0.027	-0.120	63.160	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	177	ASP	-1	-0.872	-0.794	62.110	-0.051	-0.051	0.000	0.000	0.000	0.000
109	B	178	ILE	0	0.070	-0.081	61.560	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	178	ILE	0	-0.086	0.086	60.868	0.000	0.000	0.000	0.000	0.000	0.000
111	B	179	CYS	0	0.132	-0.107	62.078	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	179	CYS	0	-0.102	0.095	66.151	0.000	0.000	0.000	0.000	0.000	0.000
113	B	180	ASN	0	0.044	-0.061	62.965	0.000	0.000	0.000	0.000	0.000	0.000
114	B	180	ASN	0	-0.126	0.060	62.424	0.001	0.001	0.000	0.000	0.000	0.000
115	B	181	CYS	0	0.067	-0.124	58.763	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	CYS	0	-0.149	0.079	57.697	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	182	PHE	0	-0.027	-0.120	58.207	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	182	PHE	0	-0.119	0.080	56.306	0.000	0.000	0.000	0.000	0.000	0.000
119	B	183	ASN	0	0.210	-0.063	60.415	0.002	0.002	0.000	0.000	0.000	0.000
120	B	183	ASN	0	-0.131	0.073	60.957	0.001	0.001	0.000	0.000	0.000	0.000
121	B	184	GLY	0	-0.023	-0.104	62.310	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	185	ASP	0	0.078	0.018	63.527	0.000	0.000	0.000	0.000	0.000	0.000
123	B	185	ASP	-1	-1.006	-0.863	61.981	-0.053	-0.053	0.000	0.000	0.000	0.000
124	B	186	THR	0	0.081	-0.096	64.730	0.001	0.001	0.000	0.000	0.000	0.000
125	B	186	THR	0	-0.076	0.053	65.545	0.001	0.001	0.000	0.000	0.000	0.000
126	B	187	LEU	0	0.045	-0.096	63.017	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	187	LEU	0	-0.071	0.141	61.211	0.000	0.000	0.000	0.000	0.000	0.000
128	B	188	LEU	0	0.130	-0.118	62.572	0.002	0.002	0.000	0.000	0.000	0.000
129	B	188	LEU	0	-0.131	0.098	62.638	0.000	0.000	0.000	0.000	0.000	0.000
130	B	189	ALA	0	0.113	-0.092	61.774	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	189	ALA	0	-0.091	0.111	63.263	0.000	0.000	0.000	0.000	0.000	0.000
132	B	190	ILE	0	0.073	-0.111	61.190	0.002	0.002	0.000	0.000	0.000	0.000
133	B	190	ILE	0	-0.099	0.093	60.318	0.000	0.000	0.000	0.000	0.000	0.000
134	B	191	GLN	0	0.106	-0.103	60.498	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	191	GLN	0	-0.077	0.106	62.053	0.001	0.001	0.000	0.000	0.000	0.000
136	B	192	ALA	0	0.050	-0.108	60.332	0.003	0.003	0.000	0.000	0.000	0.000
137	B	192	ALA	0	-0.029	0.110	59.304	0.000	0.000	0.000	0.000	0.000	0.000
138	B	193	PRO	0	0.022	-0.073	59.731	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	194	SER	0	0.048	0.033	56.073	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	194	SER	0	0.008	0.086	55.065	0.000	0.000	0.000	0.000	0.000	0.000
141	B	195	GLY	0	-0.020	-0.101	53.330	0.001	0.001	0.000	0.000	0.000	0.000
142	B	196	THR	0	0.040	0.002	54.418	0.000	0.000	0.000	0.000	0.000	0.000
143	B	196	THR	0	-0.074	0.050	56.959	0.001	0.001	0.000	0.000	0.000	0.000
144	B	197	GLN	0	0.095	-0.076	53.274	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	197	GLN	0	-0.078	0.109	50.534	0.002	0.002	0.000	0.000	0.000	0.000
146	B	198	LEU	0	0.110	-0.099	52.914	0.003	0.003	0.000	0.000	0.000	0.000
147	B	198	LEU	0	-0.096	0.108	52.738	0.000	0.000	0.000	0.000	0.000	0.000
148	B	199	GLU	0	0.088	-0.124	52.061	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	199	GLU	-1	-0.989	-0.812	51.679	-0.062	-0.062	0.000	0.000	0.000	0.000
150	B	200	VAL	0	0.048	-0.142	51.751	0.003	0.003	0.000	0.000	0.000	0.000
151	B	200	VAL	0	-0.083	0.132	51.788	0.000	0.000	0.000	0.000	0.000	0.000
152	B	201	PRO	0	-0.002	-0.091	51.223	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	202	ILE	0	0.111	-0.012	50.571	0.000	0.000	0.000	0.000	0.000	0.000
154	B	202	ILE	0	-0.060	0.139	48.417	0.000	0.000	0.000	0.000	0.000	0.000
155	B	203	PRO	0	0.004	-0.108	51.437	0.003	0.003	0.000	0.000	0.000	0.000
156	B	204	GLU	0	0.051	-0.030	54.201	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	204	GLU	-1	-0.977	-0.833	52.991	-0.059	-0.059	0.000	0.000	0.000	0.000
158	B	205	MET	0	0.116	-0.106	54.978	0.001	0.001	0.000	0.000	0.000	0.000
159	B	205	MET	0	-0.106	0.105	57.563	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	206	GLY	0	-0.008	-0.103	58.315	0.000	0.000	0.000	0.000	0.000	0.000
161	B	207	GLN	0	0.080	0.027	61.158	0.001	0.001	0.000	0.000	0.000	0.000
162	B	207	GLN	0	-0.106	0.060	63.662	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	208	ASN	0	0.107	-0.044	64.242	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	208	ASN	0	-0.051	0.057	68.327	0.000	0.000	0.000	0.000	0.000	0.000
165	B	209	GLY	0	-0.024	-0.111	65.765	0.000	0.000	0.000	0.000	0.000	0.000
166	B	210	GLN	0	0.170	0.045	62.656	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	210	GLN	0	-0.119	0.069	62.893	0.002	0.002	0.000	0.000	0.000	0.000
168	B	211	LYS	0	0.070	-0.103	58.650	0.000	0.000	0.000	0.000	0.000	0.000
169	B	211	LYS	1	0.839	1.061	54.203	0.061	0.061	0.000	0.000	0.000	0.000
170	B	212	LYS	0	0.012	-0.076	58.108	0.002	0.002	0.000	0.000	0.000	0.000
171	B	212	LYS	1	0.806	1.021	55.615	0.056	0.056	0.000	0.000	0.000	0.000
172	B	213	TYR	0	0.074	-0.096	57.197	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	213	TYR	0	-0.045	0.115	55.246	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	214	GLN	0	0.079	-0.068	57.281	0.002	0.002	0.000	0.000	0.000	0.000
175	B	214	GLN	0	-0.075	0.077	57.776	0.000	0.000	0.000	0.000	0.000	0.000
176	B	215	ILE	0	0.116	-0.102	56.703	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	215	ILE	0	-0.053	0.105	56.188	0.000	0.000	0.000	0.000	0.000	0.000
178	B	216	ASN	0	0.118	-0.057	56.574	0.003	0.003	0.000	0.000	0.000	0.000
179	B	216	ASN	0	-0.133	0.054	56.387	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	217	LEU	0	0.072	-0.122	56.603	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	217	LEU	0	-0.059	0.119	57.274	0.000	0.000	0.000	0.000	0.000	0.000
182	B	218	LYS	0	0.066	-0.103	57.637	0.003	0.003	0.000	0.000	0.000	0.000
183	B	218	LYS	1	0.737	0.986	54.255	0.059	0.059	0.000	0.000	0.000	0.000
184	B	219	SER	0	0.090	-0.081	57.951	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	219	SER	0	-0.042	0.073	60.786	0.000	0.000	0.000	0.000	0.000	0.000
186	B	220	HIS	0	0.049	-0.095	59.601	0.002	0.002	0.000	0.000	0.000	0.000
187	B	220	HIS	0	-0.035	0.100	56.743	0.000	0.000	0.000	0.000	0.000	0.000
188	B	221	SER	0	0.024	-0.097	60.761	0.002	0.002	0.000	0.000	0.000	0.000
189	B	221	SER	0	-0.026	0.100	59.473	0.000	0.000	0.000	0.000	0.000	0.000
190	B	222	GLY	0	-0.023	-0.096	61.996	0.001	0.001	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.023	0.009	64.410	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	224	ILE	0	0.075	0.020	64.025	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	224	ILE	0	-0.067	0.091	62.113	0.000	0.000	0.000	0.000	0.000	0.000
194	B	225	HIS	0	0.091	-0.097	64.905	0.002	0.002	0.000	0.000	0.000	0.000
195	B	225	HIS	0	-0.077	0.103	66.208	0.000	0.000	0.000	0.000	0.000	0.000
196	B	226	VAL	0	0.051	-0.112	65.095	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	226	VAL	0	-0.098	0.092	64.722	0.000	0.000	0.000	0.000	0.000	0.000
198	B	227	LEU	0	0.143	-0.087	66.061	0.002	0.002	0.000	0.000	0.000	0.000
199	B	227	LEU	0	-0.103	0.102	66.602	0.000	0.000	0.000	0.000	0.000	0.000
200	B	228	LEU	0	0.099	-0.102	66.486	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	228	LEU	0	-0.121	0.093	67.770	0.000	0.000	0.000	0.000	0.000	0.000
202	B	229	ILE	0	-0.003	-0.128	66.499	0.002	0.002	0.000	0.000	0.000	0.000
203	B	229	ILE	0	-0.073	0.106	64.719	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	ASN	0	0.027	-0.074	67.912	0.000	0.000	0.000	0.000	0.000	0.000
205	B	230	ASN	0	0.009	-0.006	71.561	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)