FMO DATABASE

FMODB ID: QNL6Y

Calculation Name: 2PQA-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PQA

Chain ID: A

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2025-07-08

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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1117119.159298
FMO2-HF: Nuclear repulsion	1065335.023203
FMO2-HF: Total energy	-51784.136095
FMO2-MP2: Total energy	-51932.804019

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:42:ARG)

Summations of interaction energy for fragment #1(A:42:ARG)

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.
0.771	2.246	-0.014	-0.763	-0.696	0.001

Interaction energy analysis for fragmet #1(A:42:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.119 / q_NPA : 0.027

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	43	ALA	0	-0.080	0.100	4.393	-0.085	0.111	0.000	-0.100	-0.095	0.000
5	A	44	GLN	0	0.069	-0.084	3.876	1.341	2.620	-0.014	-0.663	-0.601	0.001
6	A	44	GLN	0	-0.071	0.098	6.693	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	45	HIS	0	0.020	-0.086	6.087	0.367	0.367	0.000	0.000	0.000	0.000
8	A	45	HIS	0	-0.063	0.076	5.518	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	46	ILE	0	0.041	-0.122	7.866	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	46	ILE	0	-0.061	0.104	11.012	0.001	0.001	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.037	-0.108	11.556	0.071	0.071	0.000	0.000	0.000	0.000
12	A	47	VAL	0	-0.077	0.103	11.025	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	48	PRO	0	0.039	-0.054	13.537	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	49	CYS	0	0.072	-0.032	17.286	0.012	0.012	0.000	0.000	0.000	0.000
15	A	49	CYS	0	-0.126	0.081	16.146	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	50	THR	0	0.116	-0.042	19.054	0.002	0.002	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.043	0.046	23.031	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	51	ILE	0	0.123	-0.108	21.393	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	51	ILE	0	-0.113	0.124	24.140	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.018	-0.082	23.188	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	52	SER	0	-0.031	0.080	25.153	0.003	0.003	0.000	0.000	0.000	0.000
22	A	53	GLN	0	0.080	-0.105	20.155	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	53	GLN	0	-0.056	0.121	19.103	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.090	-0.073	18.588	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.052	0.099	17.262	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	55	LEU	0	0.031	-0.126	19.658	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.081	0.106	23.901	0.001	0.001	0.000	0.000	0.000	0.000
28	A	56	SER	0	0.006	-0.079	21.768	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	56	SER	0	-0.060	0.046	20.502	0.006	0.006	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.102	-0.088	17.130	0.011	0.011	0.000	0.000	0.000	0.000
31	A	57	ALA	0	-0.084	0.105	16.133	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	58	THR	0	-0.002	-0.066	17.871	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	58	THR	0	-0.030	0.062	16.929	0.000	0.000	0.000	0.000	0.000	0.000
34	A	59	LEU	0	0.085	-0.083	16.261	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.108	0.089	15.805	0.006	0.006	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.043	-0.115	15.552	0.031	0.031	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.083	0.083	15.479	0.005	0.005	0.000	0.000	0.000	0.000
38	A	61	ASP	0	0.086	-0.057	14.596	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-1.003	-0.861	14.809	-0.282	-0.282	0.000	0.000	0.000	0.000
40	A	62	GLU	0	0.030	-0.117	13.946	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-1.024	-0.880	14.447	-0.338	-0.338	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.106	-0.126	11.320	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.114	0.104	9.671	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	64	PHE	0	0.095	-0.091	12.255	0.062	0.062	0.000	0.000	0.000	0.000
45	A	64	PHE	0	-0.096	0.081	13.545	0.016	0.016	0.000	0.000	0.000	0.000
46	A	65	ARG	0	0.035	-0.081	11.767	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.780	1.004	10.006	0.289	0.289	0.000	0.000	0.000	0.000
48	A	66	ILE	0	0.086	-0.122	13.471	0.011	0.011	0.000	0.000	0.000	0.000
49	A	66	ILE	0	-0.055	0.117	14.698	0.001	0.001	0.000	0.000	0.000	0.000
50	A	67	GLY	0	0.027	-0.093	14.449	0.019	0.019	0.000	0.000	0.000	0.000
51	A	68	ASN	0	0.093	0.011	13.229	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	68	ASN	0	-0.123	0.060	12.537	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	69	VAL	0	0.064	-0.095	9.784	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.063	0.106	8.957	0.005	0.005	0.000	0.000	0.000	0.000
55	A	70	GLU	0	0.045	-0.098	8.591	0.022	0.022	0.000	0.000	0.000	0.000
56	A	70	GLU	-1	-0.875	-0.785	6.834	-0.532	-0.532	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.050	-0.126	8.301	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.046	0.119	9.806	0.012	0.012	0.000	0.000	0.000	0.000
59	A	72	SER	0	0.085	-0.012	9.125	0.064	0.064	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.072	0.033	8.047	0.035	0.035	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.104	-0.126	10.080	0.080	0.080	0.000	0.000	0.000	0.000
62	A	73	GLN	0	-0.080	0.088	9.707	0.013	0.013	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.003	-0.105	12.003	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.045	0.101	13.895	0.004	0.004	0.000	0.000	0.000	0.000
65	A	75	THR	0	0.027	-0.098	14.857	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.044	0.060	16.543	0.003	0.003	0.000	0.000	0.000	0.000
67	A	76	ILE	0	0.094	-0.073	18.175	0.003	0.003	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.082	0.106	20.938	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.042	-0.136	21.607	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.062	0.131	23.508	0.002	0.002	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.000	-0.107	25.167	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.091	0.006	28.185	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.106	0.121	32.053	0.000	0.000	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.107	-0.121	31.313	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.090	0.119	30.197	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	ARG	0	0.046	-0.102	32.129	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.693	0.959	33.319	0.039	0.039	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.097	-0.093	33.377	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.099	0.075	33.922	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.107	-0.087	32.742	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.079	0.105	33.760	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	GLU	0	0.071	-0.136	32.927	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-1.021	-0.837	33.020	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	85	LYS	0	0.036	-0.076	32.824	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.895	1.058	35.690	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.186	-0.072	32.030	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.078	0.106	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.068	-0.145	33.168	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.023	0.041	30.151	0.005	0.005	0.000	0.000	0.000	0.000
90	A	88	THR	0	-0.044	0.034	29.276	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	ASN	0	0.088	-0.020	27.901	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.106	0.019	26.624	0.004	0.004	0.000	0.000	0.000	0.000
93	A	90	ILE	0	0.156	-0.076	28.717	0.005	0.005	0.000	0.000	0.000	0.000
94	A	90	ILE	0	-0.104	0.107	29.650	0.001	0.001	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.084	-0.103	28.163	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	91	VAL	0	-0.114	0.094	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	92	TYR	0	0.111	-0.082	28.416	0.008	0.008	0.000	0.000	0.000	0.000
98	A	92	TYR	0	-0.053	0.109	27.646	0.002	0.002	0.000	0.000	0.000	0.000
99	A	93	LYS	0	0.064	-0.089	28.572	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.720	0.980	29.860	0.087	0.087	0.000	0.000	0.000	0.000
101	A	94	ILE	0	0.096	-0.088	27.660	0.008	0.008	0.000	0.000	0.000	0.000
102	A	94	ILE	0	-0.077	0.102	25.854	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	95	ASP	0	0.069	-0.131	28.318	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	95	ASP	-1	-0.899	-0.789	31.691	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	96	ASP	0	0.138	-0.059	27.172	0.005	0.005	0.000	0.000	0.000	0.000
106	A	96	ASP	-1	-0.818	-0.765	25.394	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	97	MET	0	0.103	-0.102	28.672	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	97	MET	0	-0.071	0.097	31.894	0.001	0.001	0.000	0.000	0.000	0.000
109	A	98	THR	0	-0.013	-0.078	27.739	0.003	0.003	0.000	0.000	0.000	0.000
110	A	98	THR	0	-0.071	0.027	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	99	ALA	0	0.083	-0.072	27.746	0.001	0.001	0.000	0.000	0.000	0.000
112	A	99	ALA	0	-0.076	0.068	27.222	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	100	ALA	0	0.139	-0.075	29.174	0.004	0.004	0.000	0.000	0.000	0.000
114	A	100	ALA	0	-0.107	0.096	30.331	0.000	0.000	0.000	0.000	0.000	0.000
115	A	101	PRO	0	-0.016	-0.101	28.705	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	102	MET	0	0.116	0.040	25.292	0.000	0.000	0.000	0.000	0.000	0.000
117	A	102	MET	0	-0.090	0.098	22.398	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	103	ASP	0	0.052	-0.115	26.154	0.009	0.009	0.000	0.000	0.000	0.000
119	A	103	ASP	-1	-0.888	-0.804	26.126	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	104	VAL	0	0.029	-0.119	23.892	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	104	VAL	0	-0.054	0.113	22.906	0.000	0.000	0.000	0.000	0.000	0.000
122	A	105	ARG	0	0.087	-0.072	23.769	0.015	0.015	0.000	0.000	0.000	0.000
123	A	105	ARG	1	0.803	1.005	22.920	0.163	0.163	0.000	0.000	0.000	0.000
124	A	106	GLN	0	0.108	-0.083	23.440	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	106	GLN	0	-0.071	0.084	24.264	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	107	TRP	0	0.061	-0.099	24.794	0.008	0.008	0.000	0.000	0.000	0.000
127	A	107	TRP	0	-0.103	0.089	22.585	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	108	VAL	0	0.033	-0.106	26.398	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	108	VAL	0	-0.054	0.076	28.979	0.001	0.001	0.000	0.000	0.000	0.000
130	A	109	ASP	0	0.089	-0.096	29.276	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	109	ASP	-1	-0.914	-0.813	30.194	-0.067	-0.067	0.000	0.000	0.000	0.000
132	A	110	THR	0	-0.036	-0.111	31.680	0.002	0.002	0.000	0.000	0.000	0.000
133	A	110	THR	0	-0.092	0.014	35.096	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	111	ASP	0	0.062	-0.087	34.810	0.004	0.004	0.000	0.000	0.000	0.000
135	A	111	ASP	-1	-0.967	-0.835	35.763	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	112	ASP	0	0.157	-0.056	32.996	0.001	0.001	0.000	0.000	0.000	0.000
137	A	112	ASP	-1	-1.020	-0.884	33.407	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	113	THR	0	-0.107	-0.094	32.985	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	113	THR	0	-0.059	0.015	34.196	0.002	0.002	0.000	0.000	0.000	0.000
140	A	114	SER	0	-0.046	-0.097	30.110	0.006	0.006	0.000	0.000	0.000	0.000
141	A	114	SER	0	-0.129	-0.009	29.376	0.001	0.001	0.000	0.000	0.000	0.000
142	A	115	SER	0	-0.057	-0.127	27.943	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	115	SER	-1	-0.663	-0.702	29.648	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	116	GLU	0	0.075	-0.056	29.428	0.005	0.005	0.000	0.000	0.000	0.000
145	A	116	GLU	-1	-0.981	-0.860	28.463	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	117	ASN	0	0.159	-0.073	31.655	0.004	0.004	0.000	0.000	0.000	0.000
147	A	117	ASN	0	-0.120	0.087	35.462	0.002	0.002	0.000	0.000	0.000	0.000
148	A	118	THR	0	-0.020	-0.156	33.082	0.000	0.000	0.000	0.000	0.000	0.000
149	A	118	THR	0	-0.066	0.038	31.301	0.001	0.001	0.000	0.000	0.000	0.000
150	A	119	VAL	0	-0.052	-0.072	33.485	0.003	0.003	0.000	0.000	0.000	0.000
151	A	119	VAL	0	-0.105	0.055	33.878	0.000	0.000	0.000	0.000	0.000	0.000
152	A	120	VAL	0	0.150	-0.088	32.102	0.005	0.005	0.000	0.000	0.000	0.000
153	A	120	VAL	0	-0.066	0.131	30.357	0.000	0.000	0.000	0.000	0.000	0.000
154	A	121	PRO	0	0.030	-0.089	33.507	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	122	PRO	0	0.011	-0.008	34.947	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	123	GLU	0	0.057	0.012	35.911	0.002	0.002	0.000	0.000	0.000	0.000
157	A	123	GLU	-1	-0.936	-0.819	38.007	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	124	THR	0	0.055	-0.113	33.951	0.004	0.004	0.000	0.000	0.000	0.000
159	A	124	THR	0	-0.055	0.060	32.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	125	TYR	0	0.062	-0.077	31.427	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	125	TYR	0	-0.057	0.092	30.070	0.002	0.002	0.000	0.000	0.000	0.000
162	A	126	VAL	0	0.080	-0.118	28.451	0.006	0.006	0.000	0.000	0.000	0.000
163	A	126	VAL	0	-0.094	0.109	26.400	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	127	LYS	0	0.160	-0.070	24.384	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	127	LYS	1	0.753	1.009	21.138	0.007	0.007	0.000	0.000	0.000	0.000
166	A	128	VAL	0	0.010	-0.140	22.213	0.004	0.004	0.000	0.000	0.000	0.000
167	A	128	VAL	0	-0.046	0.113	20.691	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	129	ALA	0	0.132	-0.075	18.182	0.002	0.002	0.000	0.000	0.000	0.000
169	A	129	ALA	0	-0.102	0.093	17.336	0.003	0.003	0.000	0.000	0.000	0.000
170	A	130	GLY	0	0.013	-0.100	16.878	0.007	0.007	0.000	0.000	0.000	0.000
171	A	131	HIS	0	0.030	-0.024	14.436	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	131	HIS	0	-0.025	0.098	12.831	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	132	LEU	0	0.157	-0.055	14.668	0.042	0.042	0.000	0.000	0.000	0.000
174	A	132	LEU	0	-0.096	0.120	14.889	0.001	0.001	0.000	0.000	0.000	0.000
175	A	133	ARG	0	-0.012	-0.136	15.752	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	133	ARG	1	0.791	1.031	14.164	0.406	0.406	0.000	0.000	0.000	0.000
177	A	134	SER	0	0.109	-0.056	18.350	0.021	0.021	0.000	0.000	0.000	0.000
178	A	134	SER	0	-0.006	0.078	20.016	0.006	0.006	0.000	0.000	0.000	0.000
179	A	135	PHE	0	0.025	-0.089	20.955	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	135	PHE	0	-0.075	0.101	20.781	0.001	0.001	0.000	0.000	0.000	0.000
181	A	136	GLN	0	0.081	-0.071	23.822	0.008	0.008	0.000	0.000	0.000	0.000
182	A	136	GLN	0	-0.052	0.092	27.460	0.002	0.002	0.000	0.000	0.000	0.000
183	A	137	ASN	0	0.079	-0.054	23.772	0.009	0.009	0.000	0.000	0.000	0.000
184	A	137	ASN	0	-0.092	0.063	23.932	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	138	LYS	0	0.139	-0.092	24.824	0.004	0.004	0.000	0.000	0.000	0.000
186	A	138	LYS	1	0.781	1.017	26.151	0.114	0.114	0.000	0.000	0.000	0.000
187	A	139	LYS	0	0.073	-0.128	21.762	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	139	LYS	1	0.726	0.993	19.152	0.172	0.172	0.000	0.000	0.000	0.000
189	A	140	SER	0	0.010	-0.070	21.317	0.019	0.019	0.000	0.000	0.000	0.000
190	A	140	SER	0	-0.046	0.064	23.083	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	141	LEU	0	0.066	-0.088	19.694	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	141	LEU	0	-0.023	0.110	18.440	0.003	0.003	0.000	0.000	0.000	0.000
193	A	142	VAL	0	0.068	-0.104	19.104	0.026	0.026	0.000	0.000	0.000	0.000
194	A	142	VAL	0	-0.127	0.087	18.506	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	143	ALA	0	0.087	-0.104	18.509	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	143	ALA	0	-0.038	0.114	21.935	0.005	0.005	0.000	0.000	0.000	0.000
197	A	144	PHE	0	0.050	-0.088	18.301	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	144	PHE	0	-0.139	0.063	16.051	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	145	LYS	0	0.113	-0.079	19.742	0.010	0.010	0.000	0.000	0.000	0.000
200	A	145	LYS	1	0.885	1.061	19.017	0.045	0.045	0.000	0.000	0.000	0.000
201	A	146	ILE	0	0.073	-0.097	22.104	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	146	ILE	0	-0.039	0.113	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	147	MET	0	0.050	-0.099	24.979	0.002	0.002	0.000	0.000	0.000	0.000
204	A	147	MET	0	-0.114	0.084	21.269	0.005	0.005	0.000	0.000	0.000	0.000
205	A	148	PRO	0	0.068	-0.083	26.667	0.000	0.000	0.000	0.000	0.000	0.000
206	A	149	LEU	0	0.047	0.008	29.536	0.003	0.003	0.000	0.000	0.000	0.000
207	A	149	LEU	0	-0.109	0.090	26.650	0.000	0.000	0.000	0.000	0.000	0.000
208	A	150	GLU	0	0.108	-0.095	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	150	GLU	-1	-0.993	-0.862	31.897	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	151	ASP	0	0.079	-0.118	31.423	0.001	0.001	0.000	0.000	0.000	0.000
211	A	151	ASP	-1	-0.909	-0.780	31.153	0.012	0.012	0.000	0.000	0.000	0.000
212	A	152	MET	0	0.110	-0.097	30.566	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	152	MET	0	-0.104	0.115	32.041	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	153	ASN	0	0.084	-0.098	30.782	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	153	ASN	0	-0.135	0.049	30.610	0.002	0.002	0.000	0.000	0.000	0.000
216	A	154	GLU	0	0.112	-0.120	26.683	0.006	0.006	0.000	0.000	0.000	0.000
217	A	154	GLU	-1	-0.914	-0.800	24.434	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	155	PHE	0	0.100	-0.067	25.958	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	155	PHE	0	-0.100	0.073	28.458	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	156	THR	0	-0.023	-0.102	27.229	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	156	THR	0	-0.028	0.057	29.812	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	157	THR	0	0.017	-0.083	25.570	0.001	0.001	0.000	0.000	0.000	0.000
223	A	157	THR	0	-0.057	0.061	23.437	0.003	0.003	0.000	0.000	0.000	0.000
224	A	158	HIS	0	0.156	-0.036	22.553	0.008	0.008	0.000	0.000	0.000	0.000
225	A	158	HIS	0	-0.051	0.091	20.481	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	159	ILE	0	0.042	-0.103	22.645	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	159	ILE	0	-0.078	0.098	26.689	0.000	0.000	0.000	0.000	0.000	0.000
228	A	160	LEU	0	0.055	-0.131	23.943	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	160	LEU	0	-0.078	0.108	24.406	0.002	0.002	0.000	0.000	0.000	0.000
230	A	161	GLU	0	0.040	-0.109	20.035	0.012	0.012	0.000	0.000	0.000	0.000
231	A	161	GLU	-1	-0.923	-0.839	19.136	0.013	0.013	0.000	0.000	0.000	0.000
232	A	162	VAL	0	0.056	-0.100	18.844	0.008	0.008	0.000	0.000	0.000	0.000
233	A	162	VAL	0	-0.084	0.104	20.293	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	163	ILE	0	0.102	-0.066	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	163	ILE	0	-0.077	0.087	23.436	0.001	0.001	0.000	0.000	0.000	0.000
236	A	164	ASN	0	0.093	-0.087	19.905	0.000	0.000	0.000	0.000	0.000	0.000
237	A	164	ASN	0	-0.107	0.067	18.332	0.003	0.003	0.000	0.000	0.000	0.000
238	A	165	ALA	0	0.096	-0.103	15.773	0.022	0.022	0.000	0.000	0.000	0.000
239	A	165	ALA	0	-0.059	0.113	15.038	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	166	HIS	0	0.078	-0.097	15.633	0.011	0.011	0.000	0.000	0.000	0.000
241	A	166	HIS	0	-0.130	0.065	17.126	0.002	0.002	0.000	0.000	0.000	0.000
242	A	167	MET	0	0.080	-0.114	17.683	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	167	MET	0	-0.119	0.091	19.899	0.001	0.001	0.000	0.000	0.000	0.000
244	A	168	VAL	0	0.051	-0.105	15.127	0.000	0.000	0.000	0.000	0.000	0.000
245	A	168	VAL	0	-0.082	0.102	13.137	0.006	0.006	0.000	0.000	0.000	0.000
246	A	169	LEU	0	0.018	-0.125	13.404	0.030	0.030	0.000	0.000	0.000	0.000
247	A	169	LEU	0	-0.059	0.096	11.549	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	170	SER	0	0.118	-0.031	14.361	0.000	0.000	0.000	0.000	0.000	0.000
249	A	170	SER	0	-0.070	0.051	19.066	0.000	0.000	0.000	0.000	0.000	0.000
250	A	171	LYS	0	-0.054	-0.122	17.360	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	171	LYS	1	0.871	1.073	16.793	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	172	ALA	0	-0.089	-0.152	13.073	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	172	ALA	0	0.072	0.049	12.423	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ARG)