FMO DATABASE

FMODB ID: 6YRJZ

Calculation Name: 2QZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QZ9

Chain ID: B

ChEMBL ID:

UniProt ID: P23247

Base Structure: X-ray

Registration Date: 2023-09-23

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5173846.548297
FMO2-HF: Nuclear repulsion	5043206.901403
FMO2-HF: Total energy	-130639.646894
FMO2-MP2: Total energy	-131020.807106

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(B:4:GLN)

Summations of interaction energy for fragment #1(B:4:GLN)

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.
-20.913	-16.633	5.951	-3.494	-6.737	-0.02

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.051

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].
3	B	6	PHE	0	0.002	-0.006	2.344	-3.877	-0.987	3.489	-2.024	-4.354	-0.005
4	B	7	ASN	0	-0.015	0.009	5.691	0.324	0.324	0.000	0.000	0.000	0.000
5	B	8	VAL	0	0.000	-0.005	9.107	-0.110	-0.110	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.027	0.013	11.414	0.219	0.219	0.000	0.000	0.000	0.000
7	B	10	ILE	0	-0.008	0.001	15.181	-0.079	-0.079	0.000	0.000	0.000	0.000
8	B	11	PHE	0	0.005	0.015	18.167	0.087	0.087	0.000	0.000	0.000	0.000
9	B	12	GLY	0	0.037	-0.009	21.089	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	13	ALA	0	-0.015	-0.003	21.591	0.003	0.003	0.000	0.000	0.000	0.000
11	B	14	THR	0	0.019	0.030	23.278	0.014	0.014	0.000	0.000	0.000	0.000
12	B	15	GLY	0	-0.046	-0.011	26.270	0.032	0.032	0.000	0.000	0.000	0.000
13	B	16	ALA	0	0.048	0.015	25.938	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.037	0.036	22.614	-0.020	-0.020	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.066	0.026	21.526	-0.056	-0.056	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.813	-0.880	21.268	-0.365	-0.365	0.000	0.000	0.000	0.000
17	B	20	THR	0	0.038	0.001	22.284	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	21	MET	0	-0.033	-0.006	17.969	-0.040	-0.040	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.028	0.000	17.507	-0.101	-0.101	0.000	0.000	0.000	0.000
20	B	23	GLU	-1	-0.977	-0.993	18.081	-0.522	-0.522	0.000	0.000	0.000	0.000
21	B	24	VAL	0	0.031	0.007	17.254	-0.040	-0.040	0.000	0.000	0.000	0.000
22	B	25	LEU	0	-0.017	-0.013	12.140	-0.107	-0.107	0.000	0.000	0.000	0.000
23	B	26	GLN	0	-0.056	-0.019	14.177	-0.078	-0.078	0.000	0.000	0.000	0.000
24	B	27	GLU	-1	-0.882	-0.915	15.806	-0.662	-0.662	0.000	0.000	0.000	0.000
25	B	28	ARG	1	0.755	0.843	14.660	1.360	1.360	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.979	-0.981	11.322	-1.188	-1.188	0.000	0.000	0.000	0.000
27	B	30	PHE	0	0.028	0.021	7.629	-0.441	-0.441	0.000	0.000	0.000	0.000
28	B	31	PRO	0	0.018	0.017	5.096	0.462	0.462	0.000	0.000	0.000	0.000
29	B	32	VAL	0	-0.060	-0.045	6.399	-0.792	-0.792	0.000	0.000	0.000	0.000
30	B	33	ASP	-1	-0.906	-0.936	7.078	0.686	0.686	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-0.948	-0.979	8.851	0.169	0.169	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.022	-0.013	11.872	-0.188	-0.188	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.005	0.003	13.478	0.106	0.106	0.000	0.000	0.000	0.000
34	B	37	LEU	0	-0.026	-0.013	17.075	-0.049	-0.049	0.000	0.000	0.000	0.000
35	B	38	LEU	0	0.047	0.030	18.669	0.061	0.061	0.000	0.000	0.000	0.000
36	B	39	ALA	0	-0.026	-0.037	22.005	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	40	SER	0	-0.007	-0.001	25.566	0.016	0.016	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.806	-0.906	28.779	-0.093	-0.093	0.000	0.000	0.000	0.000
39	B	42	ARG	1	0.925	0.961	31.136	0.175	0.175	0.000	0.000	0.000	0.000
40	B	43	SER	0	-0.008	-0.020	28.200	0.007	0.007	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.766	-0.857	27.760	-0.133	-0.133	0.000	0.000	0.000	0.000
42	B	45	GLY	0	-0.035	-0.026	28.485	0.007	0.007	0.000	0.000	0.000	0.000
43	B	46	LYS	1	0.793	0.917	27.634	0.185	0.185	0.000	0.000	0.000	0.000
44	B	47	THR	0	-0.023	-0.015	25.643	0.004	0.004	0.000	0.000	0.000	0.000
45	B	48	TYR	0	-0.015	-0.018	22.721	0.014	0.014	0.000	0.000	0.000	0.000
46	B	49	ARG	1	0.843	0.901	22.308	0.253	0.253	0.000	0.000	0.000	0.000
47	B	50	PHE	0	0.116	0.057	13.253	0.026	0.026	0.000	0.000	0.000	0.000
48	B	51	ASN	0	0.122	0.068	12.477	0.119	0.119	0.000	0.000	0.000	0.000
49	B	52	GLY	0	-0.028	-0.012	16.440	0.090	0.090	0.000	0.000	0.000	0.000
50	B	53	LYS	1	0.886	0.940	15.950	0.245	0.245	0.000	0.000	0.000	0.000
51	B	54	THR	0	-0.009	-0.013	20.039	-0.039	-0.039	0.000	0.000	0.000	0.000
52	B	55	VAL	0	0.024	0.028	18.526	0.044	0.044	0.000	0.000	0.000	0.000
53	B	56	ARG	1	0.841	0.897	21.860	0.108	0.108	0.000	0.000	0.000	0.000
54	B	57	VAL	0	0.002	0.002	22.826	-0.014	-0.014	0.000	0.000	0.000	0.000
55	B	58	GLN	0	-0.023	-0.024	20.769	0.053	0.053	0.000	0.000	0.000	0.000
56	B	59	ASN	0	0.030	0.003	24.680	-0.044	-0.044	0.000	0.000	0.000	0.000
57	B	60	VAL	0	0.017	0.006	22.514	0.006	0.006	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.852	-0.924	24.387	-0.112	-0.112	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.946	-0.957	25.988	-0.032	-0.032	0.000	0.000	0.000	0.000
60	B	63	PHE	0	-0.037	-0.011	16.186	0.017	0.017	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.828	-0.883	18.581	0.118	0.118	0.000	0.000	0.000	0.000
62	B	65	TRP	0	0.037	-0.006	16.871	-0.050	-0.050	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.057	-0.052	15.262	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	67	GLN	0	-0.086	-0.036	13.553	0.092	0.092	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.036	-0.022	11.498	-0.093	-0.093	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.040	0.036	6.585	-0.466	-0.466	0.000	0.000	0.000	0.000
67	B	70	ILE	0	0.013	0.006	7.787	0.013	0.013	0.000	0.000	0.000	0.000
68	B	71	ALA	0	0.000	-0.002	11.121	0.047	0.047	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.015	0.017	14.048	0.020	0.020	0.000	0.000	0.000	0.000
70	B	73	PHE	0	0.001	-0.010	16.811	0.094	0.094	0.000	0.000	0.000	0.000
71	B	74	SER	0	-0.002	-0.019	20.400	-0.027	-0.027	0.000	0.000	0.000	0.000
72	B	75	ALA	0	-0.005	0.012	23.647	0.026	0.026	0.000	0.000	0.000	0.000
73	B	76	GLY	0	0.002	-0.001	26.077	0.027	0.027	0.000	0.000	0.000	0.000
74	B	77	GLY	0	0.035	0.025	27.523	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.896	-0.957	28.502	-0.221	-0.221	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.052	-0.027	26.891	0.015	0.015	0.000	0.000	0.000	0.000
77	B	80	SER	0	-0.002	-0.038	23.944	0.009	0.009	0.000	0.000	0.000	0.000
78	B	81	ALA	0	-0.026	-0.002	24.779	0.001	0.001	0.000	0.000	0.000	0.000
79	B	82	LYS	1	0.753	0.876	27.061	0.141	0.141	0.000	0.000	0.000	0.000
80	B	83	TRP	0	0.035	0.000	22.656	0.017	0.017	0.000	0.000	0.000	0.000
81	B	84	ALA	0	0.005	0.013	20.798	0.001	0.001	0.000	0.000	0.000	0.000
82	B	85	PRO	0	0.010	0.004	20.671	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	86	ILE	0	0.023	0.024	21.868	0.020	0.020	0.000	0.000	0.000	0.000
84	B	87	ALA	0	-0.018	-0.007	17.579	0.032	0.032	0.000	0.000	0.000	0.000
85	B	88	ALA	0	0.022	0.007	17.357	0.018	0.018	0.000	0.000	0.000	0.000
86	B	89	GLU	-1	-1.002	-1.001	17.937	0.037	0.037	0.000	0.000	0.000	0.000
87	B	90	ALA	0	-0.080	-0.033	17.427	0.066	0.066	0.000	0.000	0.000	0.000
88	B	91	GLY	0	-0.013	-0.003	14.390	0.072	0.072	0.000	0.000	0.000	0.000
89	B	92	VAL	0	-0.046	-0.015	12.842	-0.047	-0.047	0.000	0.000	0.000	0.000
90	B	93	VAL	0	-0.006	0.007	10.847	0.031	0.031	0.000	0.000	0.000	0.000
91	B	94	VAL	0	-0.023	-0.011	13.629	-0.134	-0.134	0.000	0.000	0.000	0.000
92	B	95	ILE	0	0.010	0.007	12.664	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	96	ASP	-1	-0.751	-0.852	17.094	-0.407	-0.407	0.000	0.000	0.000	0.000
94	B	97	ASN	0	-0.007	0.002	20.896	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.078	-0.061	23.038	0.057	0.057	0.000	0.000	0.000	0.000
96	B	99	SER	0	0.030	-0.010	26.017	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	100	HIS	0	-0.068	-0.020	26.679	0.030	0.030	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.030	0.010	23.737	0.019	0.019	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.811	0.916	25.137	0.400	0.400	0.000	0.000	0.000	0.000
100	B	103	TYR	0	-0.051	-0.051	26.473	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	104	ASP	-1	-0.791	-0.865	25.625	-0.231	-0.231	0.000	0.000	0.000	0.000
102	B	105	TYR	0	-0.027	-0.023	26.215	-0.023	-0.023	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.819	-0.898	23.604	-0.237	-0.237	0.000	0.000	0.000	0.000
104	B	107	ILE	0	0.007	0.026	20.543	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	108	PRO	0	0.002	0.025	17.637	0.021	0.021	0.000	0.000	0.000	0.000
106	B	109	LEU	0	-0.022	-0.017	20.775	-0.017	-0.017	0.000	0.000	0.000	0.000
107	B	110	VAL	0	0.001	0.002	17.167	0.015	0.015	0.000	0.000	0.000	0.000
108	B	111	VAL	0	0.041	0.016	20.448	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	112	PRO	0	0.005	-0.004	16.310	0.030	0.030	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.751	-0.841	18.307	-0.833	-0.833	0.000	0.000	0.000	0.000
111	B	114	VAL	0	-0.072	-0.042	21.095	0.060	0.060	0.000	0.000	0.000	0.000
112	B	115	ASN	0	0.018	0.004	21.328	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	116	PRO	0	0.030	0.024	16.031	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.881	-0.954	15.903	-0.726	-0.726	0.000	0.000	0.000	0.000
115	B	118	ALA	0	-0.008	-0.001	16.831	0.012	0.012	0.000	0.000	0.000	0.000
116	B	119	ILE	0	-0.024	-0.014	12.178	0.035	0.035	0.000	0.000	0.000	0.000
117	B	120	ALA	0	0.000	0.001	13.653	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.886	-0.944	14.704	-0.297	-0.297	0.000	0.000	0.000	0.000
119	B	122	PHE	0	-0.026	-0.011	10.164	0.052	0.052	0.000	0.000	0.000	0.000
120	B	123	ARG	1	0.864	0.925	8.784	0.497	0.497	0.000	0.000	0.000	0.000
121	B	124	ASN	0	-0.086	-0.035	15.689	0.115	0.115	0.000	0.000	0.000	0.000
122	B	125	ARG	1	0.733	0.828	18.573	0.275	0.275	0.000	0.000	0.000	0.000
123	B	126	ASN	0	-0.018	-0.006	13.713	0.007	0.007	0.000	0.000	0.000	0.000
124	B	127	ILE	0	-0.017	0.002	16.323	-0.066	-0.066	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.022	0.012	13.744	0.003	0.003	0.000	0.000	0.000	0.000
126	B	129	ALA	0	0.000	0.007	18.215	0.010	0.010	0.000	0.000	0.000	0.000
127	B	130	ASN	0	0.017	-0.005	20.176	-0.096	-0.096	0.000	0.000	0.000	0.000
128	B	131	PRO	0	0.015	0.002	21.676	0.055	0.055	0.000	0.000	0.000	0.000
129	B	132	ASN	0	-0.052	-0.029	25.078	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	133	CYS	0	-0.005	0.020	27.201	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	134	SER	0	0.024	-0.002	28.242	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	135	THR	0	0.019	-0.009	28.158	0.005	0.005	0.000	0.000	0.000	0.000
133	B	136	ILE	0	-0.025	0.003	23.558	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	137	GLN	0	-0.052	-0.048	26.269	-0.027	-0.027	0.000	0.000	0.000	0.000
135	B	138	MET	0	0.004	0.011	28.244	0.010	0.010	0.000	0.000	0.000	0.000
136	B	139	LEU	0	0.001	-0.013	27.106	0.009	0.009	0.000	0.000	0.000	0.000
137	B	140	VAL	0	-0.001	0.002	24.004	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	141	ALA	0	-0.011	-0.008	26.714	0.010	0.010	0.000	0.000	0.000	0.000
139	B	142	LEU	0	-0.016	-0.011	30.248	0.021	0.021	0.000	0.000	0.000	0.000
140	B	143	LYS	1	0.838	0.937	24.432	0.489	0.489	0.000	0.000	0.000	0.000
141	B	144	PRO	0	0.016	0.000	28.163	0.016	0.016	0.000	0.000	0.000	0.000
142	B	145	ILE	0	-0.013	-0.006	30.208	0.021	0.021	0.000	0.000	0.000	0.000
143	B	146	TYR	0	-0.064	-0.057	30.211	0.021	0.021	0.000	0.000	0.000	0.000
144	B	147	ASP	-1	-0.788	-0.894	27.190	-0.397	-0.397	0.000	0.000	0.000	0.000
145	B	148	ALA	0	-0.048	-0.005	30.876	0.013	0.013	0.000	0.000	0.000	0.000
146	B	149	VAL	0	-0.070	-0.037	33.968	0.017	0.017	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.036	0.027	34.743	0.015	0.015	0.000	0.000	0.000	0.000
148	B	151	ILE	0	-0.059	-0.047	33.900	0.004	0.004	0.000	0.000	0.000	0.000
149	B	152	GLU	-1	-0.885	-0.924	37.002	-0.177	-0.177	0.000	0.000	0.000	0.000
150	B	153	ARG	1	0.813	0.888	39.727	0.174	0.174	0.000	0.000	0.000	0.000
151	B	154	ILE	0	0.051	0.030	34.426	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	155	ASN	0	-0.065	-0.027	38.878	0.014	0.014	0.000	0.000	0.000	0.000
153	B	156	VAL	0	0.023	0.014	36.234	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	157	THR	0	-0.019	-0.001	39.583	0.011	0.011	0.000	0.000	0.000	0.000
155	B	158	THR	0	0.025	-0.016	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	159	TYR	0	-0.038	-0.030	37.742	0.018	0.018	0.000	0.000	0.000	0.000
157	B	160	GLN	0	0.015	0.005	33.912	0.000	0.000	0.000	0.000	0.000	0.000
158	B	161	SER	0	0.033	0.008	34.029	0.016	0.016	0.000	0.000	0.000	0.000
159	B	162	VAL	0	-0.011	-0.018	36.073	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	163	SER	0	0.031	0.017	31.883	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	164	GLY	0	-0.015	-0.004	32.234	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	165	ALA	0	-0.031	-0.020	33.291	0.010	0.010	0.000	0.000	0.000	0.000
163	B	166	GLY	0	0.002	0.014	31.861	0.010	0.010	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.821	0.869	29.432	0.298	0.298	0.000	0.000	0.000	0.000
165	B	168	ALA	0	0.087	0.045	34.458	0.007	0.007	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.032	0.024	36.734	0.013	0.013	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.033	-0.020	33.090	0.006	0.006	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.881	-0.951	37.752	-0.193	-0.193	0.000	0.000	0.000	0.000
169	B	172	GLU	-1	-0.785	-0.891	40.033	-0.146	-0.146	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.002	0.015	40.422	0.009	0.009	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.024	0.015	41.250	0.008	0.008	0.000	0.000	0.000	0.000
172	B	175	GLY	0	0.007	0.006	43.189	0.009	0.009	0.000	0.000	0.000	0.000
173	B	176	GLN	0	-0.009	-0.014	45.572	0.007	0.007	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.023	-0.031	45.693	0.007	0.007	0.000	0.000	0.000	0.000
175	B	178	ALA	0	0.000	0.005	47.376	0.006	0.006	0.000	0.000	0.000	0.000
176	B	179	LYS	1	0.799	0.885	48.988	0.127	0.127	0.000	0.000	0.000	0.000
177	B	180	LEU	0	0.020	0.020	50.625	0.005	0.005	0.000	0.000	0.000	0.000
178	B	181	LEU	0	-0.051	-0.026	49.775	0.004	0.004	0.000	0.000	0.000	0.000
179	B	182	ASN	0	-0.107	-0.058	52.500	0.006	0.006	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.018	0.000	55.620	0.004	0.004	0.000	0.000	0.000	0.000
181	B	184	TYR	0	-0.046	-0.016	54.214	0.003	0.003	0.000	0.000	0.000	0.000
182	B	185	PRO	0	-0.006	-0.009	54.961	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.024	0.004	51.090	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	187	GLU	-1	-0.816	-0.891	48.831	-0.118	-0.118	0.000	0.000	0.000	0.000
185	B	188	THR	0	-0.042	-0.008	47.609	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.106	-0.060	45.258	0.004	0.004	0.000	0.000	0.000	0.000
187	B	190	THR	0	0.015	0.020	39.833	0.002	0.002	0.000	0.000	0.000	0.000
188	B	191	PHE	0	-0.039	-0.015	39.093	-0.011	-0.011	0.000	0.000	0.000	0.000
189	B	192	SER	0	-0.012	-0.006	44.149	0.006	0.006	0.000	0.000	0.000	0.000
190	B	193	GLN	0	-0.028	-0.018	47.040	0.007	0.007	0.000	0.000	0.000	0.000
191	B	194	GLN	0	0.001	-0.012	47.334	0.000	0.000	0.000	0.000	0.000	0.000
192	B	195	ILE	0	0.003	0.012	42.600	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	196	ALA	0	0.032	0.015	46.102	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	197	PHE	0	-0.054	-0.035	47.441	0.006	0.006	0.000	0.000	0.000	0.000
195	B	198	ASN	0	-0.020	0.002	47.704	0.006	0.006	0.000	0.000	0.000	0.000
196	B	199	CYS	0	-0.040	-0.026	45.423	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	200	ILE	0	0.025	0.026	44.193	0.007	0.007	0.000	0.000	0.000	0.000
198	B	201	PRO	0	-0.022	0.001	43.762	-0.010	-0.010	0.000	0.000	0.000	0.000
199	B	202	GLN	0	0.009	-0.013	42.376	0.011	0.011	0.000	0.000	0.000	0.000
200	B	203	ILE	0	-0.020	0.005	36.153	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	204	ASP	-1	-0.772	-0.875	35.598	-0.228	-0.228	0.000	0.000	0.000	0.000
202	B	205	GLN	0	-0.002	-0.010	38.530	0.007	0.007	0.000	0.000	0.000	0.000
203	B	206	PHE	0	0.025	0.004	40.933	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	207	MET	0	-0.011	0.008	39.301	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	208	ASP	-1	-0.907	-0.952	43.756	-0.126	-0.126	0.000	0.000	0.000	0.000
206	B	209	ASN	0	-0.056	-0.047	42.138	0.006	0.006	0.000	0.000	0.000	0.000
207	B	210	GLY	0	-0.039	-0.014	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	211	TYR	0	-0.004	0.001	41.661	0.002	0.002	0.000	0.000	0.000	0.000
209	B	212	THR	0	-0.061	-0.044	39.470	0.002	0.002	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.923	0.945	36.281	0.195	0.195	0.000	0.000	0.000	0.000
211	B	214	GLU	-1	-0.811	-0.891	33.640	-0.310	-0.310	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.746	-0.873	35.323	-0.205	-0.205	0.000	0.000	0.000	0.000
213	B	216	MET	0	0.019	0.019	36.854	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.779	0.894	31.482	0.274	0.274	0.000	0.000	0.000	0.000
215	B	218	MET	0	0.005	0.009	32.369	-0.008	-0.008	0.000	0.000	0.000	0.000
216	B	219	VAL	0	-0.029	0.005	33.743	-0.007	-0.007	0.000	0.000	0.000	0.000
217	B	220	TRP	0	0.029	-0.004	33.019	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	221	GLU	-1	-0.737	-0.849	28.094	-0.381	-0.381	0.000	0.000	0.000	0.000
219	B	222	THR	0	0.006	-0.009	28.701	-0.029	-0.029	0.000	0.000	0.000	0.000
220	B	223	GLN	0	-0.057	-0.025	30.029	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	224	LYS	1	0.783	0.879	24.532	0.367	0.367	0.000	0.000	0.000	0.000
222	B	225	ILE	0	-0.039	-0.020	24.255	-0.011	-0.011	0.000	0.000	0.000	0.000
223	B	226	PHE	0	0.009	-0.016	25.548	-0.024	-0.024	0.000	0.000	0.000	0.000
224	B	227	ASN	0	-0.054	-0.008	24.527	0.015	0.015	0.000	0.000	0.000	0.000
225	B	228	ASP	-1	-0.697	-0.791	28.664	-0.214	-0.214	0.000	0.000	0.000	0.000
226	B	229	PRO	0	-0.022	-0.027	32.433	0.001	0.001	0.000	0.000	0.000	0.000
227	B	230	SER	0	-0.100	-0.075	34.872	0.017	0.017	0.000	0.000	0.000	0.000
228	B	231	ILE	0	0.011	0.035	33.295	0.005	0.005	0.000	0.000	0.000	0.000
229	B	232	MET	0	-0.042	-0.013	36.662	0.006	0.006	0.000	0.000	0.000	0.000
230	B	233	VAL	0	0.021	0.003	35.306	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	234	ASN	0	-0.069	-0.037	38.750	0.011	0.011	0.000	0.000	0.000	0.000
232	B	235	PRO	0	0.019	0.021	37.835	0.000	0.000	0.000	0.000	0.000	0.000
233	B	236	THR	0	-0.049	-0.035	39.976	0.016	0.016	0.000	0.000	0.000	0.000
234	B	237	CYS	0	-0.030	-0.014	37.415	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	238	VAL	0	-0.015	-0.001	40.024	0.011	0.011	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.829	0.934	35.540	0.230	0.230	0.000	0.000	0.000	0.000
237	B	240	VAL	0	0.057	0.006	39.568	0.013	0.013	0.000	0.000	0.000	0.000
238	B	241	PRO	0	-0.025	-0.006	40.999	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	242	VAL	0	-0.006	-0.009	37.283	0.002	0.002	0.000	0.000	0.000	0.000
240	B	243	PHE	0	0.009	-0.001	36.456	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	244	TYR	0	0.005	-0.003	29.212	0.007	0.007	0.000	0.000	0.000	0.000
242	B	245	GLY	0	0.083	0.051	31.461	0.012	0.012	0.000	0.000	0.000	0.000
243	B	246	HIS	0	-0.039	-0.001	31.761	0.031	0.031	0.000	0.000	0.000	0.000
244	B	247	ALA	0	0.056	0.039	33.367	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	248	GLU	-1	-0.817	-0.919	33.075	-0.321	-0.321	0.000	0.000	0.000	0.000
246	B	249	ALA	0	-0.036	-0.006	37.132	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.005	0.002	35.281	0.003	0.003	0.000	0.000	0.000	0.000
248	B	251	HIS	0	0.034	0.008	38.703	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	252	VAL	0	0.005	-0.001	36.403	0.002	0.002	0.000	0.000	0.000	0.000
250	B	253	GLU	-1	-0.776	-0.867	39.784	-0.168	-0.168	0.000	0.000	0.000	0.000
251	B	254	THR	0	-0.003	-0.033	38.091	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	255	ARG	1	0.775	0.868	36.396	0.221	0.221	0.000	0.000	0.000	0.000
253	B	256	ALA	0	-0.012	0.005	40.321	0.012	0.012	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.017	-0.008	41.234	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	258	ILE	0	0.005	0.011	37.141	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	259	ASP	-1	-0.836	-0.903	41.402	-0.180	-0.180	0.000	0.000	0.000	0.000
257	B	260	ALA	0	0.012	-0.019	40.497	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	261	GLU	-1	-0.860	-0.940	39.632	-0.222	-0.222	0.000	0.000	0.000	0.000
259	B	262	GLN	0	0.012	0.019	38.451	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	263	VAL	0	0.006	0.004	34.853	-0.015	-0.015	0.000	0.000	0.000	0.000
261	B	264	MET	0	-0.048	-0.014	34.696	-0.021	-0.021	0.000	0.000	0.000	0.000
262	B	265	ASP	-1	-0.809	-0.902	34.475	-0.260	-0.260	0.000	0.000	0.000	0.000
263	B	266	MET	0	-0.056	-0.012	31.575	-0.016	-0.016	0.000	0.000	0.000	0.000
264	B	267	LEU	0	-0.028	-0.001	30.330	-0.028	-0.028	0.000	0.000	0.000	0.000
265	B	268	GLU	-1	-0.858	-0.908	30.047	-0.304	-0.304	0.000	0.000	0.000	0.000
266	B	269	GLN	0	-0.136	-0.068	28.750	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	270	THR	0	-0.011	-0.010	25.525	-0.016	-0.016	0.000	0.000	0.000	0.000
268	B	271	ASP	-1	-0.903	-0.948	21.087	-0.707	-0.707	0.000	0.000	0.000	0.000
269	B	272	GLY	0	-0.005	-0.016	22.914	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	273	ILE	0	-0.024	-0.013	23.404	0.028	0.028	0.000	0.000	0.000	0.000
271	B	274	GLU	-1	-0.807	-0.866	27.263	-0.403	-0.403	0.000	0.000	0.000	0.000
272	B	275	LEU	0	-0.015	-0.015	29.862	0.017	0.017	0.000	0.000	0.000	0.000
273	B	276	PHE	0	-0.033	-0.010	32.853	0.008	0.008	0.000	0.000	0.000	0.000
274	B	277	ARG	1	0.780	0.834	36.532	0.259	0.259	0.000	0.000	0.000	0.000
275	B	278	GLY	0	-0.017	-0.014	39.613	0.007	0.007	0.000	0.000	0.000	0.000
276	B	279	ALA	0	-0.058	-0.042	43.377	0.000	0.000	0.000	0.000	0.000	0.000
277	B	280	ASP	-1	-0.835	-0.890	39.351	-0.239	-0.239	0.000	0.000	0.000	0.000
278	B	281	PHE	0	-0.065	-0.052	38.443	0.000	0.000	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.031	0.062	34.460	0.007	0.007	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.031	-0.042	36.441	0.014	0.014	0.000	0.000	0.000	0.000
281	B	284	GLN	0	-0.014	-0.039	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	285	VAL	0	-0.039	-0.016	34.804	-0.011	-0.011	0.000	0.000	0.000	0.000
283	B	286	ARG	1	0.772	0.873	36.473	0.247	0.247	0.000	0.000	0.000	0.000
284	B	287	ASP	-1	-0.788	-0.874	34.062	-0.281	-0.281	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.056	0.022	31.065	-0.022	-0.022	0.000	0.000	0.000	0.000
286	B	289	GLY	0	0.005	0.008	29.980	-0.027	-0.027	0.000	0.000	0.000	0.000
287	B	290	GLY	0	-0.034	-0.027	27.779	0.008	0.008	0.000	0.000	0.000	0.000
288	B	291	LYS	1	0.767	0.884	26.531	0.369	0.369	0.000	0.000	0.000	0.000
289	B	292	ASP	-1	-0.750	-0.874	19.951	-0.849	-0.849	0.000	0.000	0.000	0.000
290	B	293	HIS	0	-0.086	-0.053	22.164	-0.093	-0.093	0.000	0.000	0.000	0.000
291	B	294	VAL	0	-0.030	-0.014	24.479	0.033	0.033	0.000	0.000	0.000	0.000
292	B	295	LEU	0	-0.049	0.001	27.535	0.005	0.005	0.000	0.000	0.000	0.000
293	B	296	VAL	0	0.017	0.004	30.947	0.015	0.015	0.000	0.000	0.000	0.000
294	B	297	GLY	0	0.084	0.026	33.671	0.004	0.004	0.000	0.000	0.000	0.000
295	B	298	ARG	1	0.912	0.947	37.353	0.201	0.201	0.000	0.000	0.000	0.000
296	B	299	VAL	0	0.037	0.037	36.500	0.010	0.010	0.000	0.000	0.000	0.000
297	B	300	ARG	1	0.855	0.930	39.782	0.213	0.213	0.000	0.000	0.000	0.000
298	B	301	ASN	0	0.055	0.016	42.877	-0.011	-0.011	0.000	0.000	0.000	0.000
299	B	302	ASP	-1	-0.836	-0.902	44.755	-0.164	-0.164	0.000	0.000	0.000	0.000
300	B	303	ILE	0	-0.064	-0.034	46.381	0.005	0.005	0.000	0.000	0.000	0.000
301	B	304	SER	0	-0.134	-0.081	48.616	0.008	0.008	0.000	0.000	0.000	0.000
302	B	305	HIS	0	0.012	-0.002	45.930	0.005	0.005	0.000	0.000	0.000	0.000
303	B	306	HIS	0	-0.056	-0.019	47.682	0.006	0.006	0.000	0.000	0.000	0.000
304	B	307	SER	0	-0.028	-0.020	43.324	0.001	0.001	0.000	0.000	0.000	0.000
305	B	308	GLY	0	0.045	0.033	42.739	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	309	ILE	0	0.002	0.013	38.348	0.003	0.003	0.000	0.000	0.000	0.000
307	B	310	ASN	0	-0.031	-0.006	40.574	-0.007	-0.007	0.000	0.000	0.000	0.000
308	B	311	LEU	0	-0.002	-0.014	34.564	0.000	0.000	0.000	0.000	0.000	0.000
309	B	312	TRP	0	-0.105	-0.050	37.902	0.013	0.013	0.000	0.000	0.000	0.000
310	B	313	VAL	0	0.035	0.021	31.769	-0.009	-0.009	0.000	0.000	0.000	0.000
311	B	314	VAL	0	-0.015	-0.025	32.703	0.016	0.016	0.000	0.000	0.000	0.000
312	B	315	ALA	0	0.058	0.044	27.515	-0.021	-0.021	0.000	0.000	0.000	0.000
313	B	316	ASP	-1	-0.761	-0.863	26.832	-0.419	-0.419	0.000	0.000	0.000	0.000
314	B	317	ASN	0	0.006	-0.018	27.045	-0.030	-0.030	0.000	0.000	0.000	0.000
315	B	318	VAL	0	-0.054	-0.025	25.487	0.001	0.001	0.000	0.000	0.000	0.000
316	B	319	ARG	1	0.855	0.889	22.104	0.590	0.590	0.000	0.000	0.000	0.000
317	B	320	LYS	1	0.771	0.868	20.439	0.744	0.744	0.000	0.000	0.000	0.000
318	B	321	GLY	0	-0.031	-0.021	23.531	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	322	ALA	0	-0.011	-0.025	23.386	0.032	0.032	0.000	0.000	0.000	0.000
320	B	323	ALA	0	0.001	0.005	20.374	-0.062	-0.062	0.000	0.000	0.000	0.000
321	B	324	THR	0	-0.001	-0.020	18.457	-0.088	-0.088	0.000	0.000	0.000	0.000
322	B	325	ASN	0	-0.018	-0.003	17.639	-0.111	-0.111	0.000	0.000	0.000	0.000
323	B	326	ALA	0	0.032	0.009	17.137	-0.088	-0.088	0.000	0.000	0.000	0.000
324	B	327	VAL	0	-0.011	-0.004	13.390	-0.147	-0.147	0.000	0.000	0.000	0.000
325	B	328	GLN	0	0.030	0.012	12.859	-0.199	-0.199	0.000	0.000	0.000	0.000
326	B	329	ILE	0	-0.013	-0.003	13.095	-0.173	-0.173	0.000	0.000	0.000	0.000
327	B	330	ALA	0	0.006	-0.004	10.737	-0.178	-0.178	0.000	0.000	0.000	0.000
328	B	331	GLU	-1	-0.818	-0.885	8.751	-2.427	-2.427	0.000	0.000	0.000	0.000
329	B	332	LEU	0	0.002	-0.002	8.052	-0.691	-0.691	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.022	0.001	8.638	-0.249	-0.249	0.000	0.000	0.000	0.000
331	B	334	VAL	0	-0.022	-0.025	3.979	-0.189	-0.040	-0.001	-0.019	-0.129	0.000
332	B	335	ARG	1	0.760	0.855	3.732	-1.043	-0.716	0.005	-0.128	-0.204	-0.001
333	B	336	ASP	-1	-0.813	-0.868	5.819	-2.087	-2.087	0.000	0.000	0.000	0.000
334	B	337	TYR	0	-0.044	-0.018	6.522	0.829	0.829	0.000	0.000	0.000	0.000
335	B	338	PHE	0	0.006	0.021	2.143	-6.245	-5.331	2.458	-1.323	-2.050	-0.014

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)