FMO DATABASE

FMODB ID: 5R94Z

Calculation Name: 2JKF-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JKF

Chain ID: A

ChEMBL ID:

UniProt ID: P86294

Base Structure: X-ray

Registration Date: 2025-07-11

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1695023.008249
FMO2-HF: Nuclear repulsion	1629134.474889
FMO2-HF: Total energy	-65888.53336
FMO2-MP2: Total energy	-66082.640635

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(A:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-2.372	-1.151	0.012	-0.031	-1.202	0.001

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : -0.015

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	A	6	SER	0	-0.042	0.076	4.787	0.226	0.365	-0.001	-0.064	-0.074	0.000
5	A	7	TRP	0	0.024	-0.144	3.709	-1.756	-1.157	0.002	-0.022	-0.579	0.002
6	A	7	TRP	0	0.008	0.145	4.247	-1.886	-1.572	0.016	0.055	-0.385	-0.001
7	A	8	ASP	0	0.127	-0.080	4.392	0.396	0.512	-0.002	0.005	-0.119	0.000
8	A	8	ASP	-1	-0.948	-0.842	7.964	-0.853	-0.853	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.003	-0.037	6.874	0.289	0.289	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.039	0.038	5.592	0.306	0.306	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.205	-0.036	5.874	0.587	0.607	-0.002	0.001	-0.019	0.000
12	A	10	TYR	0	-0.132	0.044	5.068	-0.331	-0.298	-0.001	-0.006	-0.026	0.000
13	A	11	LEU	0	0.064	-0.107	7.046	0.329	0.329	0.000	0.000	0.000	0.000
14	A	11	LEU	0	-0.097	0.081	7.754	0.009	0.009	0.000	0.000	0.000	0.000
15	A	12	ASN	0	0.144	-0.043	9.403	0.230	0.230	0.000	0.000	0.000	0.000
16	A	12	ASN	0	-0.106	0.064	11.278	0.064	0.064	0.000	0.000	0.000	0.000
17	A	13	ASP	0	0.099	-0.115	10.655	0.163	0.163	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-1.050	-0.882	10.468	-0.912	-0.912	0.000	0.000	0.000	0.000
19	A	14	ARG	0	-0.013	-0.148	10.949	0.161	0.161	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.773	0.983	9.564	0.687	0.687	0.000	0.000	0.000	0.000
21	A	15	LEU	0	0.067	-0.054	12.359	0.102	0.102	0.000	0.000	0.000	0.000
22	A	15	LEU	0	-0.093	0.086	12.846	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.095	-0.109	13.680	0.097	0.097	0.000	0.000	0.000	0.000
24	A	16	LEU	0	-0.110	0.110	14.131	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	17	ALA	0	0.069	-0.117	15.101	0.071	0.071	0.000	0.000	0.000	0.000
26	A	17	ALA	0	-0.036	0.127	15.527	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	18	THR	0	-0.075	-0.127	17.012	0.040	0.040	0.000	0.000	0.000	0.000
28	A	18	THR	0	-0.034	0.040	16.977	0.023	0.023	0.000	0.000	0.000	0.000
29	A	19	ASN	0	-0.021	-0.058	19.275	0.030	0.030	0.000	0.000	0.000	0.000
30	A	19	ASN	0	-0.102	0.065	21.682	0.007	0.007	0.000	0.000	0.000	0.000
31	A	20	GLN	0	0.116	-0.108	20.414	0.026	0.026	0.000	0.000	0.000	0.000
32	A	20	GLN	0	-0.079	0.091	20.857	0.014	0.014	0.000	0.000	0.000	0.000
33	A	21	VAL	0	0.036	-0.092	18.795	0.033	0.033	0.000	0.000	0.000	0.000
34	A	21	VAL	0	-0.091	0.079	16.652	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	22	SER	0	0.091	-0.067	19.787	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	22	SER	0	-0.018	0.082	21.765	0.002	0.002	0.000	0.000	0.000	0.000
37	A	23	GLY	0	-0.030	-0.114	16.713	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	24	ALA	0	0.089	-0.014	13.738	0.056	0.056	0.000	0.000	0.000	0.000
39	A	24	ALA	0	-0.085	0.113	13.135	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	25	GLY	0	0.003	-0.102	11.658	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	26	LEU	0	0.052	0.005	9.633	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	26	LEU	0	-0.075	0.098	6.983	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	27	ALA	0	0.112	-0.091	11.086	0.050	0.050	0.000	0.000	0.000	0.000
44	A	27	ALA	0	-0.051	0.121	15.100	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	28	SER	0	0.026	-0.092	13.172	0.004	0.004	0.000	0.000	0.000	0.000
46	A	28	SER	0	-0.057	0.073	12.744	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	GLU	0	0.134	-0.098	13.858	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	29	GLU	-1	-0.916	-0.794	16.161	0.101	0.101	0.000	0.000	0.000	0.000
49	A	30	GLU	0	-0.016	-0.158	16.121	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	30	GLU	-1	-0.959	-0.824	14.953	0.343	0.343	0.000	0.000	0.000	0.000
51	A	31	ASP	0	-0.017	-0.140	17.337	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-0.899	-0.822	16.648	0.208	0.208	0.000	0.000	0.000	0.000
53	A	32	GLY	0	0.001	-0.099	17.442	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	33	VAL	0	0.051	-0.038	16.973	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	33	VAL	0	-0.093	0.112	16.172	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	34	VAL	0	0.074	-0.118	13.965	0.067	0.067	0.000	0.000	0.000	0.000
57	A	34	VAL	0	-0.092	0.103	13.234	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	35	TYR	0	0.059	-0.098	11.108	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	35	TYR	0	-0.145	0.058	6.908	0.136	0.136	0.000	0.000	0.000	0.000
60	A	36	ALA	0	0.064	-0.129	8.282	0.076	0.076	0.000	0.000	0.000	0.000
61	A	36	ALA	0	-0.070	0.106	7.866	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	37	CYS	0	0.029	-0.123	9.790	0.003	0.003	0.000	0.000	0.000	0.000
63	A	37	CYS	0	-0.105	0.110	13.167	0.022	0.022	0.000	0.000	0.000	0.000
64	A	38	VAL	0	0.094	-0.099	11.766	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	38	VAL	0	-0.071	0.130	10.532	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	39	ALA	0	0.169	-0.073	13.291	0.026	0.026	0.000	0.000	0.000	0.000
67	A	39	ALA	0	-0.075	0.101	17.580	0.011	0.011	0.000	0.000	0.000	0.000
68	A	40	GLN	0	0.055	-0.086	17.022	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	40	GLN	0	-0.070	0.094	19.299	0.023	0.023	0.000	0.000	0.000	0.000
70	A	41	GLY	0	-0.024	-0.111	19.103	0.016	0.016	0.000	0.000	0.000	0.000
71	A	42	GLU	0	0.117	0.004	19.469	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	42	GLU	-1	-0.960	-0.873	19.399	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	43	GLU	0	0.056	-0.118	21.416	0.010	0.010	0.000	0.000	0.000	0.000
74	A	43	GLU	-1	-1.033	-0.858	25.220	-0.154	-0.154	0.000	0.000	0.000	0.000
75	A	44	SER	0	-0.121	-0.089	24.489	0.018	0.018	0.000	0.000	0.000	0.000
76	A	44	SER	0	-0.080	0.028	23.777	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	45	ASP	0	-0.039	-0.126	25.722	0.008	0.008	0.000	0.000	0.000	0.000
78	A	45	ASP	-1	-0.897	-0.809	25.131	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	46	PRO	0	0.078	-0.119	23.239	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	47	ASN	0	0.053	0.032	22.786	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	47	ASN	0	-0.148	0.023	25.898	0.002	0.002	0.000	0.000	0.000	0.000
82	A	48	PHE	0	0.178	-0.067	22.718	0.016	0.016	0.000	0.000	0.000	0.000
83	A	48	PHE	0	-0.099	0.079	20.390	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	49	ASP	0	0.031	-0.096	20.329	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	49	ASP	-1	-0.929	-0.820	19.567	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	50	LYS	0	0.137	-0.051	16.780	0.025	0.025	0.000	0.000	0.000	0.000
87	A	50	LYS	1	0.760	0.990	11.816	0.532	0.532	0.000	0.000	0.000	0.000
88	A	51	TRP	0	0.109	-0.105	17.368	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	51	TRP	0	-0.105	0.101	12.342	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	52	SER	0	0.028	-0.085	18.172	0.019	0.019	0.000	0.000	0.000	0.000
91	A	52	SER	0	-0.083	0.048	22.005	0.003	0.003	0.000	0.000	0.000	0.000
92	A	53	LEU	0	0.026	-0.132	20.200	0.024	0.024	0.000	0.000	0.000	0.000
93	A	53	LEU	0	-0.068	0.102	19.268	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	54	PHE	0	-0.032	-0.114	17.095	0.009	0.009	0.000	0.000	0.000	0.000
95	A	54	PHE	0	-0.072	0.079	16.466	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	55	TYR	0	0.171	-0.092	18.459	0.016	0.016	0.000	0.000	0.000	0.000
97	A	55	TYR	0	-0.098	0.098	17.858	0.006	0.006	0.000	0.000	0.000	0.000
98	A	56	LYS	0	0.077	-0.100	19.795	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	56	LYS	1	0.776	1.057	24.054	0.027	0.027	0.000	0.000	0.000	0.000
100	A	57	GLU	0	0.069	-0.082	23.319	0.004	0.004	0.000	0.000	0.000	0.000
101	A	57	GLU	-1	-1.038	-0.876	23.717	0.023	0.023	0.000	0.000	0.000	0.000
102	A	58	ASP	0	0.097	-0.089	24.428	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	58	ASP	-1	-0.929	-0.828	25.258	0.047	0.047	0.000	0.000	0.000	0.000
104	A	59	TYR	0	0.033	-0.078	27.187	0.000	0.000	0.000	0.000	0.000	0.000
105	A	59	TYR	0	-0.144	0.003	26.419	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	60	ASP	0	0.144	-0.103	30.383	0.001	0.001	0.000	0.000	0.000	0.000
107	A	60	ASP	-1	-0.943	-0.805	34.335	0.013	0.013	0.000	0.000	0.000	0.000
108	A	61	ILE	0	0.008	-0.106	33.778	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	61	ILE	0	-0.080	0.087	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	62	GLU	0	0.077	-0.105	35.230	0.004	0.004	0.000	0.000	0.000	0.000
111	A	62	GLU	-1	-0.933	-0.830	39.617	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	63	VAL	0	0.061	-0.112	38.626	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	63	VAL	0	-0.121	0.079	37.026	0.000	0.000	0.000	0.000	0.000	0.000
114	A	64	GLU	0	0.180	-0.087	39.792	0.003	0.003	0.000	0.000	0.000	0.000
115	A	64	GLU	-1	-1.002	-0.826	43.448	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	65	ASP	0	0.068	-0.052	43.072	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	65	ASP	-1	-0.853	-0.824	43.706	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	66	GLU	0	0.102	-0.102	44.306	0.000	0.000	0.000	0.000	0.000	0.000
119	A	66	GLU	-1	-1.002	-0.867	44.976	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	67	ASN	0	-0.016	-0.102	46.993	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	67	ASN	0	-0.202	-0.004	47.642	0.000	0.000	0.000	0.000	0.000	0.000
122	A	68	GLY	0	0.006	-0.093	47.905	0.000	0.000	0.000	0.000	0.000	0.000
123	A	69	THR	0	-0.022	-0.038	47.231	0.000	0.000	0.000	0.000	0.000	0.000
124	A	69	THR	0	-0.070	0.044	46.285	0.001	0.001	0.000	0.000	0.000	0.000
125	A	70	LYS	0	0.074	-0.078	44.095	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	70	LYS	1	0.705	1.012	44.244	0.011	0.011	0.000	0.000	0.000	0.000
127	A	71	THR	0	-0.062	-0.103	41.686	0.002	0.002	0.000	0.000	0.000	0.000
128	A	71	THR	0	-0.037	0.054	41.010	0.000	0.000	0.000	0.000	0.000	0.000
129	A	72	THR	0	0.086	-0.075	38.670	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	72	THR	0	-0.033	0.092	36.925	0.001	0.001	0.000	0.000	0.000	0.000
131	A	73	LYS	0	0.024	-0.101	35.233	0.004	0.004	0.000	0.000	0.000	0.000
132	A	73	LYS	1	0.812	1.033	34.375	0.001	0.001	0.000	0.000	0.000	0.000
133	A	74	THR	0	0.081	-0.076	32.510	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	74	THR	0	-0.078	0.049	30.478	0.002	0.002	0.000	0.000	0.000	0.000
135	A	75	ILE	0	0.008	-0.119	29.499	0.006	0.006	0.000	0.000	0.000	0.000
136	A	75	ILE	0	-0.098	0.106	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	76	ASN	0	0.188	-0.060	25.862	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	76	ASN	0	-0.138	0.050	23.637	0.003	0.003	0.000	0.000	0.000	0.000
139	A	77	GLU	0	0.092	-0.135	23.423	0.005	0.005	0.000	0.000	0.000	0.000
140	A	77	GLU	-1	-0.768	-0.708	22.677	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	78	GLY	0	0.037	-0.051	20.865	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	79	GLN	0	0.161	0.006	21.474	0.000	0.000	0.000	0.000	0.000	0.000
143	A	79	GLN	0	-0.096	0.110	22.761	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	80	THR	0	-0.050	-0.112	24.415	0.002	0.002	0.000	0.000	0.000	0.000
145	A	80	THR	0	-0.061	0.042	24.602	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	81	ILE	0	0.077	-0.070	21.387	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	81	ILE	0	-0.079	0.091	19.347	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	82	LEU	0	0.064	-0.124	22.522	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	82	LEU	0	-0.046	0.133	19.431	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	83	VAL	0	0.042	-0.093	23.192	0.002	0.002	0.000	0.000	0.000	0.000
151	A	83	VAL	0	-0.075	0.104	27.128	0.000	0.000	0.000	0.000	0.000	0.000
152	A	84	VAL	0	0.114	-0.089	25.813	0.003	0.003	0.000	0.000	0.000	0.000
153	A	84	VAL	0	-0.069	0.105	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	85	PHE	0	0.032	-0.120	23.372	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	85	PHE	0	-0.104	0.090	20.252	0.003	0.003	0.000	0.000	0.000	0.000
156	A	86	ASN	0	0.098	-0.043	24.855	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	86	ASN	0	-0.105	0.056	23.905	0.001	0.001	0.000	0.000	0.000	0.000
158	A	87	GLU	0	0.016	-0.145	26.729	0.002	0.002	0.000	0.000	0.000	0.000
159	A	87	GLU	-1	-0.931	-0.812	29.427	0.026	0.026	0.000	0.000	0.000	0.000
160	A	88	GLY	0	-0.032	-0.101	28.893	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	89	TYR	0	0.039	0.003	30.152	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	89	TYR	0	-0.148	0.032	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	90	ALA	0	0.155	-0.092	30.138	0.006	0.006	0.000	0.000	0.000	0.000
164	A	90	ALA	0	-0.095	0.109	29.406	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	91	PRO	0	-0.061	-0.125	30.984	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	92	ASP	0	0.018	-0.020	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	92	ASP	-1	-0.875	-0.786	31.141	0.003	0.003	0.000	0.000	0.000	0.000
168	A	93	GLY	0	-0.049	-0.130	30.789	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	94	VAL	0	0.136	-0.002	26.164	0.010	0.010	0.000	0.000	0.000	0.000
170	A	94	VAL	0	-0.070	0.119	24.108	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	95	TRP	0	0.060	-0.113	25.862	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	95	TRP	0	-0.106	0.079	26.649	0.000	0.000	0.000	0.000	0.000	0.000
173	A	96	LEU	0	0.118	-0.111	22.240	0.012	0.012	0.000	0.000	0.000	0.000
174	A	96	LEU	0	-0.111	0.115	18.958	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	97	GLY	0	0.049	-0.067	22.446	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	98	GLY	0	-0.060	-0.052	23.029	0.000	0.000	0.000	0.000	0.000	0.000
177	A	99	THR	0	-0.025	-0.031	25.895	0.008	0.008	0.000	0.000	0.000	0.000
178	A	99	THR	0	-0.059	0.080	25.892	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	100	LYS	0	0.122	-0.077	26.884	0.000	0.000	0.000	0.000	0.000	0.000
180	A	100	LYS	1	0.827	1.072	30.661	0.030	0.030	0.000	0.000	0.000	0.000
181	A	101	TYR	0	0.001	-0.137	27.188	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	101	TYR	0	-0.103	0.101	23.619	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	102	GLN	0	0.135	-0.116	28.596	0.009	0.009	0.000	0.000	0.000	0.000
184	A	102	GLN	0	-0.111	0.102	31.888	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	103	PHE	0	0.088	-0.075	28.800	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	103	PHE	0	-0.062	0.098	27.546	0.001	0.001	0.000	0.000	0.000	0.000
187	A	104	ILE	0	0.013	-0.115	29.194	0.006	0.006	0.000	0.000	0.000	0.000
188	A	104	ILE	0	-0.144	0.057	29.766	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	105	ASN	0	0.088	-0.079	29.044	0.005	0.005	0.000	0.000	0.000	0.000
190	A	105	ASN	0	-0.125	0.038	29.129	0.005	0.005	0.000	0.000	0.000	0.000
191	A	106	ILE	0	0.086	-0.074	26.914	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	106	ILE	0	-0.063	0.110	25.219	0.001	0.001	0.000	0.000	0.000	0.000
193	A	107	GLU	0	0.044	-0.125	26.334	0.009	0.009	0.000	0.000	0.000	0.000
194	A	107	GLU	-1	-0.909	-0.788	26.539	-0.088	-0.088	0.000	0.000	0.000	0.000
195	A	108	ARG	0	0.141	-0.075	25.542	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	108	ARG	1	0.729	0.965	25.797	0.007	0.007	0.000	0.000	0.000	0.000
197	A	109	ASP	0	0.034	-0.072	25.010	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	109	ASP	-1	-0.974	-0.850	25.239	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	110	LEU	0	0.137	-0.092	25.245	0.004	0.004	0.000	0.000	0.000	0.000
200	A	110	LEU	0	-0.134	0.076	23.658	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	111	GLU	0	0.057	-0.117	24.357	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	111	GLU	-1	-1.017	-0.849	27.126	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	112	PHE	0	0.075	-0.111	22.714	0.003	0.003	0.000	0.000	0.000	0.000
204	A	112	PHE	0	-0.093	0.100	20.067	0.000	0.000	0.000	0.000	0.000	0.000
205	A	113	GLU	0	0.002	-0.147	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	113	GLU	-1	-0.989	-0.845	22.515	-0.178	-0.178	0.000	0.000	0.000	0.000
207	A	114	GLY	0	0.004	-0.131	22.773	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	115	TYR	0	0.025	0.010	20.547	0.017	0.017	0.000	0.000	0.000	0.000
209	A	115	TYR	0	-0.087	0.068	18.744	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	116	ASN	0	0.133	-0.054	22.044	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	116	ASN	0	-0.141	0.055	23.818	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	117	PHE	0	0.054	-0.130	20.802	0.005	0.005	0.000	0.000	0.000	0.000
213	A	117	PHE	0	-0.100	0.091	16.701	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	118	ASP	0	0.165	-0.047	21.042	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	118	ASP	-1	-0.907	-0.823	21.712	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	119	VAL	0	0.067	-0.101	20.859	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	119	VAL	0	-0.117	0.086	21.499	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	120	ALA	0	0.105	-0.093	22.317	0.007	0.007	0.000	0.000	0.000	0.000
219	A	120	ALA	0	-0.054	0.107	23.367	0.003	0.003	0.000	0.000	0.000	0.000
220	A	121	THR	0	-0.024	-0.087	23.176	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	121	THR	0	-0.072	0.037	24.718	0.003	0.003	0.000	0.000	0.000	0.000
222	A	122	CYS	0	0.068	-0.128	25.338	0.013	0.013	0.000	0.000	0.000	0.000
223	A	122	CYS	0	-0.081	0.126	25.088	0.005	0.005	0.000	0.000	0.000	0.000
224	A	123	ALA	0	0.146	-0.083	26.526	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	123	ALA	0	-0.114	0.090	30.186	0.001	0.001	0.000	0.000	0.000	0.000
226	A	124	LYS	0	0.079	-0.075	28.938	0.010	0.010	0.000	0.000	0.000	0.000
227	A	124	LYS	1	0.869	1.069	26.383	0.110	0.110	0.000	0.000	0.000	0.000
228	A	125	LEU	0	0.134	-0.108	29.944	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	125	LEU	0	-0.110	0.108	32.440	0.001	0.001	0.000	0.000	0.000	0.000
230	A	126	LYS	0	0.037	-0.080	30.666	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	126	LYS	1	0.744	0.976	31.798	0.089	0.089	0.000	0.000	0.000	0.000
232	A	127	GLY	0	0.079	-0.094	27.469	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	128	GLY	0	-0.013	-0.027	25.669	0.015	0.015	0.000	0.000	0.000	0.000
234	A	129	LEU	0	-0.003	0.006	22.117	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	129	LEU	0	-0.057	0.097	21.064	0.002	0.002	0.000	0.000	0.000	0.000
236	A	130	HIS	0	0.068	-0.115	20.706	0.023	0.023	0.000	0.000	0.000	0.000
237	A	130	HIS	0	-0.069	0.093	20.197	0.010	0.010	0.000	0.000	0.000	0.000
238	A	131	LEU	0	0.118	-0.080	18.636	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	131	LEU	0	-0.087	0.084	19.043	0.004	0.004	0.000	0.000	0.000	0.000
240	A	132	VAL	0	0.086	-0.096	17.492	0.027	0.027	0.000	0.000	0.000	0.000
241	A	132	VAL	0	-0.068	0.109	16.667	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	133	LYS	0	0.149	-0.045	16.126	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	133	LYS	1	0.792	1.013	17.996	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	134	VAL	0	-0.012	-0.082	13.341	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	134	VAL	0	-0.069	0.084	11.712	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	135	PRO	0	0.040	-0.089	11.587	0.057	0.057	0.000	0.000	0.000	0.000
247	A	136	GLY	0	-0.040	-0.025	10.208	0.015	0.015	0.000	0.000	0.000	0.000
248	A	137	GLY	0	0.022	0.022	11.232	0.094	0.094	0.000	0.000	0.000	0.000
249	A	138	ASN	0	0.095	0.055	11.595	0.060	0.060	0.000	0.000	0.000	0.000
250	A	138	ASN	0	-0.102	0.056	9.255	0.056	0.056	0.000	0.000	0.000	0.000
251	A	139	ILE	0	0.151	-0.074	13.046	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	139	ILE	0	-0.090	0.098	15.972	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	140	LEU	0	0.127	-0.094	13.161	0.003	0.003	0.000	0.000	0.000	0.000
254	A	140	LEU	0	-0.159	0.081	11.838	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	141	VAL	0	0.037	-0.133	14.064	0.034	0.034	0.000	0.000	0.000	0.000
256	A	141	VAL	0	-0.072	0.118	15.411	0.004	0.004	0.000	0.000	0.000	0.000
257	A	142	VAL	0	0.103	-0.103	15.450	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	142	VAL	0	-0.082	0.120	15.602	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	143	LEU	0	0.075	-0.109	17.649	0.040	0.040	0.000	0.000	0.000	0.000
260	A	143	LEU	0	-0.054	0.132	18.666	0.002	0.002	0.000	0.000	0.000	0.000
261	A	144	TYR	0	0.062	-0.073	20.445	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	144	TYR	0	-0.090	0.088	22.835	0.006	0.006	0.000	0.000	0.000	0.000
263	A	145	ASP	0	0.149	-0.099	23.321	0.018	0.018	0.000	0.000	0.000	0.000
264	A	145	ASP	-1	-0.922	-0.800	24.782	-0.146	-0.146	0.000	0.000	0.000	0.000
265	A	146	GLU	0	0.134	-0.063	26.164	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	146	GLU	-1	-0.974	-0.850	28.835	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	147	GLU	0	0.036	-0.113	29.413	0.005	0.005	0.000	0.000	0.000	0.000
268	A	147	GLU	-1	-0.948	-0.844	29.926	-0.098	-0.098	0.000	0.000	0.000	0.000
269	A	148	LYS	0	0.002	-0.091	26.717	0.009	0.009	0.000	0.000	0.000	0.000
270	A	148	LYS	1	0.744	0.993	25.363	0.146	0.146	0.000	0.000	0.000	0.000
271	A	149	GLU	0	0.033	-0.131	27.081	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	149	GLU	-1	-0.998	-0.862	28.587	-0.133	-0.133	0.000	0.000	0.000	0.000
273	A	150	GLN	0	0.102	-0.069	25.481	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	150	GLN	0	-0.067	0.086	23.330	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	151	ASP	0	0.002	-0.119	26.381	0.011	0.011	0.000	0.000	0.000	0.000
276	A	151	ASP	-1	-0.865	-0.824	28.475	-0.137	-0.137	0.000	0.000	0.000	0.000
277	A	152	ARG	0	0.169	-0.048	25.974	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	152	ARG	1	0.803	1.035	26.998	0.097	0.097	0.000	0.000	0.000	0.000
279	A	153	GLY	0	-0.023	-0.116	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	154	ASN	0	0.159	0.017	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	154	ASN	0	-0.108	0.094	24.761	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	155	SER	0	0.058	-0.071	21.688	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	155	SER	0	-0.023	0.066	21.687	0.005	0.005	0.000	0.000	0.000	0.000
284	A	156	LYS	0	0.050	-0.092	20.591	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	156	LYS	1	0.773	1.002	22.969	0.111	0.111	0.000	0.000	0.000	0.000
286	A	157	ILE	0	0.053	-0.085	21.204	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	157	ILE	0	-0.052	0.108	22.505	0.002	0.002	0.000	0.000	0.000	0.000
288	A	158	ALA	0	0.118	-0.081	19.260	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	158	ALA	0	-0.057	0.112	18.674	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	159	ALA	0	0.119	-0.091	16.693	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	159	ALA	0	-0.099	0.073	17.826	0.007	0.007	0.000	0.000	0.000	0.000
292	A	160	LEU	0	0.043	-0.117	16.523	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	160	LEU	0	-0.081	0.104	19.902	0.006	0.006	0.000	0.000	0.000	0.000
294	A	161	THR	0	0.046	-0.082	17.872	0.005	0.005	0.000	0.000	0.000	0.000
295	A	161	THR	0	-0.070	0.046	17.150	0.008	0.008	0.000	0.000	0.000	0.000
296	A	162	PHE	0	0.064	-0.056	13.716	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	162	PHE	0	-0.046	0.084	8.400	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	163	ALA	0	0.104	-0.110	13.018	-0.081	-0.081	0.000	0.000	0.000	0.000
299	A	163	ALA	0	-0.071	0.099	15.747	0.012	0.012	0.000	0.000	0.000	0.000
300	A	164	LYS	0	0.108	-0.091	14.474	0.014	0.014	0.000	0.000	0.000	0.000
301	A	164	LYS	1	0.731	1.009	17.256	0.195	0.195	0.000	0.000	0.000	0.000
302	A	165	GLU	0	0.048	-0.128	12.851	0.065	0.065	0.000	0.000	0.000	0.000
303	A	165	GLU	-1	-0.800	-0.743	11.884	-0.729	-0.729	0.000	0.000	0.000	0.000
304	A	166	LEU	0	0.031	-0.090	10.586	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	166	LEU	0	-0.082	0.102	8.279	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	167	ALA	0	0.094	-0.114	11.447	0.063	0.063	0.000	0.000	0.000	0.000
307	A	167	ALA	0	-0.056	0.126	15.798	0.005	0.005	0.000	0.000	0.000	0.000
308	A	168	GLU	0	0.042	-0.120	14.659	0.058	0.058	0.000	0.000	0.000	0.000
309	A	168	GLU	-1	-0.936	-0.793	15.118	-0.234	-0.234	0.000	0.000	0.000	0.000
310	A	169	SER	0	-0.040	-0.123	11.551	0.083	0.083	0.000	0.000	0.000	0.000
311	A	169	SER	0	-0.038	0.078	10.789	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	170	SER	0	-0.005	-0.101	11.418	0.031	0.031	0.000	0.000	0.000	0.000
313	A	170	SER	0	-0.001	0.081	11.739	0.024	0.024	0.000	0.000	0.000	0.000
314	A	171	GLN	0	0.024	-0.107	12.329	0.077	0.077	0.000	0.000	0.000	0.000
315	A	171	GLN	0	-0.078	0.117	16.156	0.009	0.009	0.000	0.000	0.000	0.000
316	A	172	LEU	0	-0.032	-0.123	14.191	0.025	0.025	0.000	0.000	0.000	0.000
317	A	172	LEU	0	-0.080	0.080	13.324	0.005	0.005	0.000	0.000	0.000	0.000
318	A	173	GLN	0	0.147	-0.082	12.753	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	173	GLN	0	-0.081	0.124	13.908	0.014	0.014	0.000	0.000	0.000	0.000
320	A	174	HIS	0	-0.062	-0.116	13.989	0.029	0.029	0.000	0.000	0.000	0.000
321	A	174	HIS	1	0.932	0.950	15.470	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)