FMO DATABASE

FMODB ID: 1NZVZ

Calculation Name: 4E79-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E79

Chain ID: B

ChEMBL ID:

UniProt ID: B0VMV2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4452740.628781
FMO2-HF: Nuclear repulsion	4320906.625833
FMO2-HF: Total energy	-131834.002948
FMO2-MP2: Total energy	-132221.455208

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:6:GLN)

Summations of interaction energy for fragment #1(B:6: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.
-14.762	-10.384	0.177	-2.024	-2.531	-0.009

Interaction energy analysis for fragmet #1(B:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / 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].
3	B	8	TYR	0	0.038	0.025	3.118	-8.225	-3.847	0.177	-2.024	-2.531	-0.009
4	B	9	ARG	1	0.877	0.942	5.675	2.671	2.671	0.000	0.000	0.000	0.000
5	B	10	LEU	0	0.017	0.019	9.107	-0.183	-0.183	0.000	0.000	0.000	0.000
6	B	11	ASP	-1	-0.838	-0.935	12.288	-1.579	-1.579	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.916	-0.956	7.034	-4.069	-4.069	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.014	-0.009	8.601	0.009	0.009	0.000	0.000	0.000	0.000
9	B	14	ALA	0	0.009	-0.008	11.796	0.196	0.196	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.031	0.032	13.399	0.186	0.186	0.000	0.000	0.000	0.000
11	B	16	LEU	0	0.015	0.004	10.122	0.187	0.187	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.078	-0.034	14.109	0.121	0.121	0.000	0.000	0.000	0.000
13	B	18	LYS	1	0.768	0.885	16.763	1.291	1.291	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.033	0.018	18.491	0.093	0.093	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.926	-0.963	19.436	-0.599	-0.599	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.018	-0.006	15.957	-0.024	-0.024	0.000	0.000	0.000	0.000
17	B	22	ILE	0	0.014	0.004	19.791	0.089	0.089	0.000	0.000	0.000	0.000
18	B	23	GLY	0	0.055	0.038	20.039	-0.039	-0.039	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.915	-0.956	16.111	-0.625	-0.625	0.000	0.000	0.000	0.000
20	B	25	GLY	0	0.032	-0.010	15.126	-0.080	-0.080	0.000	0.000	0.000	0.000
21	B	26	SER	0	-0.034	-0.022	12.608	-0.244	-0.244	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.019	0.009	11.583	-0.038	-0.038	0.000	0.000	0.000	0.000
23	B	28	GLN	0	-0.049	-0.015	6.810	-0.542	-0.542	0.000	0.000	0.000	0.000
24	B	29	PHE	0	0.007	0.003	7.948	0.528	0.528	0.000	0.000	0.000	0.000
25	B	30	SER	0	-0.029	-0.030	4.842	-0.867	-0.867	0.000	0.000	0.000	0.000
26	B	31	ASN	0	-0.018	-0.011	5.569	-0.776	-0.776	0.000	0.000	0.000	0.000
27	B	32	LEU	0	0.004	0.019	8.360	0.178	0.178	0.000	0.000	0.000	0.000
28	B	33	ALA	0	-0.024	-0.013	12.058	0.112	0.112	0.000	0.000	0.000	0.000
29	B	34	SER	0	-0.007	-0.004	14.465	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	35	LEU	0	0.031	0.010	18.108	0.013	0.013	0.000	0.000	0.000	0.000
31	B	36	GLU	-1	-0.915	-0.951	20.571	-0.352	-0.352	0.000	0.000	0.000	0.000
32	B	37	ASN	0	-0.068	-0.046	17.150	0.080	0.080	0.000	0.000	0.000	0.000
33	B	38	ALA	0	-0.025	0.013	14.858	0.006	0.006	0.000	0.000	0.000	0.000
34	B	39	GLU	-1	-0.840	-0.942	13.275	-0.064	-0.064	0.000	0.000	0.000	0.000
35	B	40	VAL	0	0.056	0.010	14.055	-0.125	-0.125	0.000	0.000	0.000	0.000
36	B	41	ASN	0	-0.019	-0.004	8.176	-0.040	-0.040	0.000	0.000	0.000	0.000
37	B	42	HIS	0	0.005	0.015	9.564	-0.325	-0.325	0.000	0.000	0.000	0.000
38	B	43	LEU	0	0.005	0.029	11.906	0.128	0.128	0.000	0.000	0.000	0.000
39	B	44	THR	0	0.007	0.009	13.940	0.014	0.014	0.000	0.000	0.000	0.000
40	B	45	PHE	0	-0.029	-0.021	16.997	-0.032	-0.032	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.046	0.030	20.124	0.061	0.061	0.000	0.000	0.000	0.000
42	B	47	ASN	0	-0.002	0.007	23.862	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	48	GLY	0	0.034	0.012	26.017	0.039	0.039	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.901	-0.973	29.023	-0.286	-0.286	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.865	0.939	29.068	0.390	0.390	0.000	0.000	0.000	0.000
46	B	51	HIS	0	0.022	0.003	25.633	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	52	LEU	0	0.001	0.011	26.909	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.880	-0.938	28.165	-0.238	-0.238	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.025	-0.027	24.898	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.027	0.007	23.697	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.903	0.956	24.254	0.265	0.265	0.000	0.000	0.000	0.000
52	B	57	VAL	0	-0.065	-0.021	25.946	0.011	0.011	0.000	0.000	0.000	0.000
53	B	58	SER	0	-0.046	-0.020	20.543	0.004	0.004	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.882	0.934	18.677	0.205	0.205	0.000	0.000	0.000	0.000
55	B	60	ALA	0	0.034	0.028	16.385	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.005	0.015	15.346	0.059	0.059	0.000	0.000	0.000	0.000
57	B	62	ALA	0	-0.029	-0.012	15.368	0.029	0.029	0.000	0.000	0.000	0.000
58	B	63	TYR	0	-0.007	-0.022	17.354	-0.028	-0.028	0.000	0.000	0.000	0.000
59	B	64	ILE	0	-0.012	0.002	15.755	0.017	0.017	0.000	0.000	0.000	0.000
60	B	65	VAL	0	-0.002	-0.013	19.714	0.066	0.066	0.000	0.000	0.000	0.000
61	B	66	THR	0	0.007	0.018	23.466	-0.016	-0.016	0.000	0.000	0.000	0.000
62	B	67	ALA	0	0.086	0.022	26.450	0.010	0.010	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.034	0.007	28.501	0.016	0.016	0.000	0.000	0.000	0.000
64	B	69	LEU	0	-0.017	-0.020	27.411	0.020	0.020	0.000	0.000	0.000	0.000
65	B	70	LYS	1	0.984	1.010	25.538	0.446	0.446	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.927	-0.957	27.524	-0.323	-0.323	0.000	0.000	0.000	0.000
67	B	72	HIS	0	-0.117	-0.050	30.623	0.041	0.041	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.059	-0.042	24.898	0.011	0.011	0.000	0.000	0.000	0.000
69	B	74	PRO	0	0.036	0.015	27.239	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	75	GLU	-1	-0.931	-0.960	26.918	-0.285	-0.285	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.840	0.926	22.585	0.342	0.342	0.000	0.000	0.000	0.000
72	B	77	ASP	-1	-0.875	-0.935	21.977	-0.342	-0.342	0.000	0.000	0.000	0.000
73	B	78	ASN	0	-0.060	-0.032	17.687	-0.020	-0.020	0.000	0.000	0.000	0.000
74	B	79	PHE	0	-0.002	-0.011	19.718	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	80	ILE	0	-0.017	0.006	14.553	-0.068	-0.068	0.000	0.000	0.000	0.000
76	B	81	ILE	0	-0.017	-0.006	19.189	0.036	0.036	0.000	0.000	0.000	0.000
77	B	82	VAL	0	0.012	-0.002	20.103	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	83	ASP	-1	-0.869	-0.934	23.425	-0.487	-0.487	0.000	0.000	0.000	0.000
79	B	84	ASN	0	-0.033	-0.024	24.422	0.016	0.016	0.000	0.000	0.000	0.000
80	B	85	PRO	0	0.042	0.005	22.034	-0.064	-0.064	0.000	0.000	0.000	0.000
81	B	86	TYR	0	-0.011	0.011	20.903	-0.061	-0.061	0.000	0.000	0.000	0.000
82	B	87	LEU	0	0.035	0.008	20.998	-0.053	-0.053	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.026	0.013	18.561	-0.074	-0.074	0.000	0.000	0.000	0.000
84	B	89	PHE	0	0.030	0.009	15.821	-0.157	-0.157	0.000	0.000	0.000	0.000
85	B	90	ALA	0	-0.005	-0.009	16.211	-0.134	-0.134	0.000	0.000	0.000	0.000
86	B	91	ILE	0	-0.041	-0.009	14.423	-0.077	-0.077	0.000	0.000	0.000	0.000
87	B	92	LEU	0	0.006	0.000	11.658	-0.191	-0.191	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.051	-0.031	11.354	-0.361	-0.361	0.000	0.000	0.000	0.000
89	B	94	HIS	0	-0.010	-0.014	11.126	-0.176	-0.176	0.000	0.000	0.000	0.000
90	B	95	VAL	0	-0.048	-0.003	6.350	-0.056	-0.056	0.000	0.000	0.000	0.000
91	B	96	PHE	0	-0.033	-0.025	6.134	-0.888	-0.888	0.000	0.000	0.000	0.000
92	B	97	ASP	-1	-0.860	-0.910	7.684	-0.674	-0.674	0.000	0.000	0.000	0.000
93	B	98	LYS	1	0.893	0.948	8.374	-0.293	-0.293	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.898	0.948	8.748	1.521	1.521	0.000	0.000	0.000	0.000
95	B	100	ILE	0	-0.051	-0.032	10.663	0.325	0.325	0.000	0.000	0.000	0.000
96	B	101	SER	0	0.037	0.015	9.952	-0.121	-0.121	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.037	-0.014	12.062	0.071	0.071	0.000	0.000	0.000	0.000
98	B	103	THR	0	0.050	0.026	15.244	-0.105	-0.105	0.000	0.000	0.000	0.000
99	B	104	GLY	0	0.044	0.031	17.946	0.056	0.056	0.000	0.000	0.000	0.000
100	B	105	ILE	0	-0.004	-0.008	21.759	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	106	GLU	-1	-0.848	-0.911	21.388	0.319	0.319	0.000	0.000	0.000	0.000
102	B	107	SER	0	-0.009	-0.018	25.359	-0.025	-0.025	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.054	-0.053	27.446	-0.022	-0.022	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.022	0.011	28.199	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	110	ARG	1	0.845	0.912	30.244	-0.086	-0.086	0.000	0.000	0.000	0.000
106	B	111	ILE	0	0.061	0.028	28.686	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	112	HIS	0	0.039	0.048	33.301	0.007	0.007	0.000	0.000	0.000	0.000
108	B	113	PRO	0	0.006	-0.017	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.054	-0.021	35.929	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	115	ALA	0	0.009	0.027	32.401	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.023	-0.017	29.895	0.008	0.008	0.000	0.000	0.000	0.000
112	B	117	ILE	0	-0.036	-0.026	25.671	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.025	-0.031	23.029	0.020	0.020	0.000	0.000	0.000	0.000
114	B	119	GLU	-1	-0.849	-0.925	21.561	-0.072	-0.072	0.000	0.000	0.000	0.000
115	B	120	THR	0	-0.052	-0.043	18.111	0.018	0.018	0.000	0.000	0.000	0.000
116	B	121	ALA	0	-0.028	0.009	18.695	-0.035	-0.035	0.000	0.000	0.000	0.000
117	B	122	TYR	0	-0.118	-0.058	18.511	0.040	0.040	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.018	-0.015	20.607	-0.036	-0.036	0.000	0.000	0.000	0.000
119	B	124	GLY	0	0.047	0.011	23.040	0.037	0.037	0.000	0.000	0.000	0.000
120	B	125	HIS	0	0.052	0.040	23.345	-0.036	-0.036	0.000	0.000	0.000	0.000
121	B	126	TYR	0	-0.008	-0.018	26.287	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	127	VAL	0	0.001	0.037	26.355	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	128	VAL	0	-0.054	-0.028	29.600	0.011	0.011	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.005	-0.008	28.509	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	130	GLY	0	0.049	0.024	33.134	0.010	0.010	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.980	-1.025	35.835	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	132	ASN	0	-0.029	-0.018	36.977	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	133	CYS	0	-0.051	0.014	32.409	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	134	VAL	0	-0.001	0.005	29.577	0.007	0.007	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.013	-0.006	24.735	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	136	GLY	0	-0.011	-0.001	25.270	0.013	0.013	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.818	-0.899	20.823	-0.190	-0.190	0.000	0.000	0.000	0.000
133	B	138	ASN	0	-0.016	-0.014	16.470	-0.023	-0.023	0.000	0.000	0.000	0.000
134	B	139	THR	0	-0.022	-0.001	18.275	-0.053	-0.053	0.000	0.000	0.000	0.000
135	B	140	VAL	0	-0.040	-0.014	17.176	0.048	0.048	0.000	0.000	0.000	0.000
136	B	141	ILE	0	-0.004	-0.004	20.458	-0.026	-0.026	0.000	0.000	0.000	0.000
137	B	142	GLN	0	0.034	0.013	18.325	0.075	0.075	0.000	0.000	0.000	0.000
138	B	143	SER	0	0.005	-0.004	22.953	0.003	0.003	0.000	0.000	0.000	0.000
139	B	144	HIS	0	-0.062	-0.044	25.244	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	145	THR	0	-0.052	-0.013	26.681	0.001	0.001	0.000	0.000	0.000	0.000
141	B	146	LYS	1	0.942	0.975	29.247	0.047	0.047	0.000	0.000	0.000	0.000
142	B	147	LEU	0	-0.002	-0.001	29.043	-0.015	-0.015	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.816	-0.874	33.044	-0.032	-0.032	0.000	0.000	0.000	0.000
144	B	149	ASP	-1	-0.783	-0.901	36.109	-0.035	-0.035	0.000	0.000	0.000	0.000
145	B	150	ASN	0	-0.092	-0.063	37.455	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	151	VAL	0	-0.054	-0.016	32.069	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	152	GLU	-1	-0.947	-0.984	31.903	-0.117	-0.117	0.000	0.000	0.000	0.000
148	B	153	VAL	0	-0.017	-0.019	25.876	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	154	GLY	0	0.040	0.036	26.793	0.011	0.011	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.941	0.974	21.919	0.307	0.307	0.000	0.000	0.000	0.000
151	B	156	ASP	-1	-0.911	-0.971	17.670	-0.547	-0.547	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.068	-0.004	19.982	-0.045	-0.045	0.000	0.000	0.000	0.000
153	B	158	PHE	0	-0.049	-0.031	18.484	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.013	0.005	21.334	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	160	ASP	-1	-0.829	-0.917	21.718	-0.111	-0.111	0.000	0.000	0.000	0.000
156	B	161	SER	0	-0.002	-0.020	23.641	0.012	0.012	0.000	0.000	0.000	0.000
157	B	162	TYR	0	-0.041	-0.037	25.867	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	163	VAL	0	-0.019	0.020	27.268	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	164	THR	0	-0.028	-0.008	30.155	0.018	0.018	0.000	0.000	0.000	0.000
160	B	165	ILE	0	0.019	0.025	29.447	-0.012	-0.012	0.000	0.000	0.000	0.000
161	B	166	THR	0	-0.013	-0.059	33.879	0.012	0.012	0.000	0.000	0.000	0.000
162	B	167	GLY	0	-0.009	0.000	37.437	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	168	SER	0	-0.001	0.008	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.020	-0.012	34.639	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	170	LYS	1	0.933	0.984	33.723	0.111	0.111	0.000	0.000	0.000	0.000
166	B	171	LEU	0	-0.029	-0.015	27.989	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	172	ARG	1	0.785	0.892	27.750	0.270	0.270	0.000	0.000	0.000	0.000
168	B	173	ASP	-1	-0.779	-0.878	24.173	-0.293	-0.293	0.000	0.000	0.000	0.000
169	B	174	ARG	1	0.851	0.914	20.553	0.476	0.476	0.000	0.000	0.000	0.000
170	B	175	VAL	0	0.007	0.010	22.750	-0.020	-0.020	0.000	0.000	0.000	0.000
171	B	176	ARG	1	0.919	0.952	17.483	0.554	0.554	0.000	0.000	0.000	0.000
172	B	177	ILE	0	0.027	0.019	23.773	0.005	0.005	0.000	0.000	0.000	0.000
173	B	178	HIS	0	-0.035	-0.021	21.265	-0.015	-0.015	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.055	0.011	24.916	0.010	0.010	0.000	0.000	0.000	0.000
175	B	180	SER	0	-0.037	-0.034	26.656	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	181	THR	0	-0.022	0.005	29.014	0.005	0.005	0.000	0.000	0.000	0.000
177	B	182	VAL	0	-0.004	-0.011	31.465	0.009	0.009	0.000	0.000	0.000	0.000
178	B	183	ILE	0	-0.003	-0.007	31.537	-0.009	-0.009	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.061	0.016	34.917	0.009	0.009	0.000	0.000	0.000	0.000
180	B	185	GLY	0	0.010	0.006	38.337	0.010	0.010	0.000	0.000	0.000	0.000
181	B	186	GLU	-1	-0.866	-0.916	40.252	-0.056	-0.056	0.000	0.000	0.000	0.000
182	B	187	GLY	0	0.099	0.058	44.009	0.000	0.000	0.000	0.000	0.000	0.000
183	B	188	PHE	0	-0.027	-0.019	44.884	0.007	0.007	0.000	0.000	0.000	0.000
184	B	189	GLY	0	0.023	0.016	47.524	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	190	PHE	0	-0.019	-0.018	49.592	0.006	0.006	0.000	0.000	0.000	0.000
186	B	191	ALA	0	0.033	0.012	53.898	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	192	PRO	0	-0.011	0.011	57.493	0.003	0.003	0.000	0.000	0.000	0.000
188	B	193	TYR	0	0.034	0.005	60.003	0.001	0.001	0.000	0.000	0.000	0.000
189	B	194	GLN	0	0.004	0.006	62.896	0.001	0.001	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.013	-0.002	63.364	0.002	0.002	0.000	0.000	0.000	0.000
191	B	196	LYS	1	0.903	0.965	60.640	0.027	0.027	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.057	0.002	55.926	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	198	HIS	0	-0.074	-0.041	57.291	0.002	0.002	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.870	0.915	49.061	0.040	0.040	0.000	0.000	0.000	0.000
195	B	200	ILE	0	0.000	0.010	52.165	0.002	0.002	0.000	0.000	0.000	0.000
196	B	201	ALA	0	0.010	0.014	50.207	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	202	GLN	0	-0.058	-0.041	46.208	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	203	LEU	0	-0.010	-0.008	46.486	0.001	0.001	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.014	0.032	45.035	0.001	0.001	0.000	0.000	0.000	0.000
200	B	205	SER	0	-0.005	-0.009	39.328	0.000	0.000	0.000	0.000	0.000	0.000
201	B	206	VAL	0	0.005	-0.012	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	207	LEU	0	-0.029	-0.014	35.687	0.001	0.001	0.000	0.000	0.000	0.000
203	B	208	ILE	0	-0.007	0.001	30.216	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	209	GLY	0	0.030	0.009	31.472	0.002	0.002	0.000	0.000	0.000	0.000
205	B	210	ASN	0	0.022	-0.020	26.788	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.825	-0.916	23.795	-0.478	-0.478	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.020	0.022	25.579	-0.011	-0.011	0.000	0.000	0.000	0.000
208	B	213	ARG	1	0.802	0.931	23.256	0.345	0.345	0.000	0.000	0.000	0.000
209	B	214	ILE	0	0.012	-0.015	26.106	0.018	0.018	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.041	-0.001	26.355	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	216	SER	0	-0.024	-0.019	26.409	0.019	0.019	0.000	0.000	0.000	0.000
212	B	217	ASN	0	-0.040	-0.013	28.257	0.010	0.010	0.000	0.000	0.000	0.000
213	B	218	CYS	0	-0.028	0.014	31.349	0.000	0.000	0.000	0.000	0.000	0.000
214	B	219	SER	0	0.014	0.010	33.242	0.014	0.014	0.000	0.000	0.000	0.000
215	B	220	ILE	0	0.007	0.010	33.551	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	221	ASP	-1	-0.819	-0.913	36.843	-0.096	-0.096	0.000	0.000	0.000	0.000
217	B	222	ARG	1	0.845	0.940	40.256	0.066	0.066	0.000	0.000	0.000	0.000
218	B	223	GLY	0	-0.016	0.000	41.508	0.002	0.002	0.000	0.000	0.000	0.000
219	B	224	ALA	0	-0.003	-0.010	44.376	0.006	0.006	0.000	0.000	0.000	0.000
220	B	225	LEU	0	-0.001	-0.005	47.916	0.006	0.006	0.000	0.000	0.000	0.000
221	B	226	ASP	-1	-0.873	-0.929	45.584	-0.107	-0.107	0.000	0.000	0.000	0.000
222	B	227	ASN	0	-0.024	-0.025	40.662	0.004	0.004	0.000	0.000	0.000	0.000
223	B	228	THR	0	-0.040	-0.043	38.663	0.002	0.002	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.014	-0.001	37.319	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	230	LEU	0	-0.032	-0.018	32.973	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	231	GLU	-1	-0.789	-0.898	33.838	-0.221	-0.221	0.000	0.000	0.000	0.000
227	B	232	ASP	-1	-0.810	-0.913	30.058	-0.302	-0.302	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.005	-0.003	27.810	0.004	0.004	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.029	0.010	28.867	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	235	ILE	0	-0.034	-0.009	26.448	-0.017	-0.017	0.000	0.000	0.000	0.000
231	B	236	ILE	0	0.033	0.013	28.865	0.022	0.022	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.811	-0.924	27.664	-0.302	-0.302	0.000	0.000	0.000	0.000
233	B	238	ASN	0	0.030	0.006	26.237	0.007	0.007	0.000	0.000	0.000	0.000
234	B	239	LEU	0	-0.060	-0.033	30.034	0.003	0.003	0.000	0.000	0.000	0.000
235	B	240	VAL	0	-0.020	-0.003	32.956	0.007	0.007	0.000	0.000	0.000	0.000
236	B	241	GLN	0	-0.020	-0.004	35.150	0.005	0.005	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.023	-0.017	36.143	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	243	ALA	0	0.017	0.026	38.947	0.007	0.007	0.000	0.000	0.000	0.000
239	B	244	HIS	0	0.002	-0.010	42.113	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	245	ASN	0	-0.010	-0.003	43.459	0.005	0.005	0.000	0.000	0.000	0.000
241	B	246	VAL	0	-0.013	0.023	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	247	HIS	0	-0.033	-0.020	39.812	0.006	0.006	0.000	0.000	0.000	0.000
243	B	248	ILE	0	-0.038	-0.015	35.768	0.002	0.002	0.000	0.000	0.000	0.000
244	B	249	GLY	0	-0.020	-0.010	36.965	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	250	SER	0	0.013	-0.017	33.283	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	251	ASN	0	-0.039	-0.033	29.464	0.024	0.024	0.000	0.000	0.000	0.000
247	B	252	THR	0	-0.004	0.029	32.084	-0.009	-0.009	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.016	0.000	31.199	-0.014	-0.014	0.000	0.000	0.000	0.000
249	B	254	ILE	0	-0.015	-0.021	32.186	0.019	0.019	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.020	0.017	31.777	-0.009	-0.009	0.000	0.000	0.000	0.000
251	B	256	ALA	0	0.056	0.030	30.949	0.016	0.016	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.930	0.957	32.822	0.131	0.131	0.000	0.000	0.000	0.000
253	B	258	CYS	0	-0.042	0.008	35.846	0.010	0.010	0.000	0.000	0.000	0.000
254	B	259	GLY	0	0.004	-0.005	37.864	0.003	0.003	0.000	0.000	0.000	0.000
255	B	260	ILE	0	-0.027	-0.016	39.419	0.000	0.000	0.000	0.000	0.000	0.000
256	B	261	ALA	0	0.012	-0.002	42.095	0.003	0.003	0.000	0.000	0.000	0.000
257	B	262	GLY	0	0.036	0.004	45.241	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	SER	0	-0.045	-0.036	46.283	0.003	0.003	0.000	0.000	0.000	0.000
259	B	264	THR	0	0.004	0.020	44.034	0.002	0.002	0.000	0.000	0.000	0.000
260	B	265	LYS	1	0.972	1.000	43.563	0.156	0.156	0.000	0.000	0.000	0.000
261	B	266	ILE	0	-0.004	-0.018	39.697	0.003	0.003	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.019	0.016	40.536	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	268	LYS	1	0.943	0.970	36.914	0.220	0.220	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.036	-0.017	34.711	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	270	CYS	0	-0.022	0.017	36.099	0.009	0.009	0.000	0.000	0.000	0.000
266	B	271	ILE	0	0.025	0.008	33.875	-0.017	-0.017	0.000	0.000	0.000	0.000
267	B	272	LEU	0	0.002	-0.005	35.704	0.016	0.016	0.000	0.000	0.000	0.000
268	B	273	ALA	0	0.021	0.004	35.319	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	274	GLY	0	0.029	0.008	35.454	0.008	0.008	0.000	0.000	0.000	0.000
270	B	275	ALA	0	-0.059	-0.047	36.053	0.010	0.010	0.000	0.000	0.000	0.000
271	B	276	CYS	0	-0.036	0.002	38.720	0.010	0.010	0.000	0.000	0.000	0.000
272	B	277	GLY	0	0.009	0.011	40.748	0.000	0.000	0.000	0.000	0.000	0.000
273	B	278	VAL	0	0.016	0.003	42.617	0.001	0.001	0.000	0.000	0.000	0.000
274	B	279	ALA	0	0.005	0.001	45.142	0.003	0.003	0.000	0.000	0.000	0.000
275	B	280	GLY	0	0.036	0.013	47.547	-0.004	-0.004	0.000	0.000	0.000	0.000
276	B	281	HIS	0	-0.026	-0.013	48.804	0.001	0.001	0.000	0.000	0.000	0.000
277	B	282	LEU	0	-0.091	-0.020	48.069	0.002	0.002	0.000	0.000	0.000	0.000
278	B	283	SER	0	-0.008	-0.009	47.190	-0.007	-0.007	0.000	0.000	0.000	0.000
279	B	284	ILE	0	-0.011	-0.014	43.063	0.003	0.003	0.000	0.000	0.000	0.000
280	B	285	ALA	0	-0.008	-0.010	44.149	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	286	ASP	-1	-0.824	-0.924	41.119	-0.204	-0.204	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.050	-0.036	38.524	0.014	0.014	0.000	0.000	0.000	0.000
283	B	288	VAL	0	-0.004	0.015	40.521	0.004	0.004	0.000	0.000	0.000	0.000
284	B	289	THR	0	-0.031	-0.021	38.378	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	290	LEU	0	-0.005	-0.002	39.465	0.014	0.014	0.000	0.000	0.000	0.000
286	B	291	THR	0	0.084	0.059	39.137	-0.009	-0.009	0.000	0.000	0.000	0.000
287	B	292	GLY	0	-0.019	-0.013	39.209	0.003	0.003	0.000	0.000	0.000	0.000
288	B	293	MET	0	-0.045	-0.032	39.996	0.011	0.011	0.000	0.000	0.000	0.000
289	B	294	SER	0	-0.002	0.001	42.256	0.010	0.010	0.000	0.000	0.000	0.000
290	B	295	MET	0	-0.027	-0.001	43.882	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	296	VAL	0	0.005	0.002	45.384	0.002	0.002	0.000	0.000	0.000	0.000
292	B	297	THR	0	-0.024	-0.035	47.913	0.001	0.001	0.000	0.000	0.000	0.000
293	B	298	LYS	1	0.985	0.983	51.153	0.101	0.101	0.000	0.000	0.000	0.000
294	B	299	ASN	0	0.030	0.014	50.040	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	300	ILE	0	0.009	0.030	45.872	0.003	0.003	0.000	0.000	0.000	0.000
296	B	301	SER	0	0.009	-0.012	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	302	GLU	-1	-0.944	-0.962	48.580	-0.136	-0.136	0.000	0.000	0.000	0.000
298	B	303	ALA	0	0.028	0.027	43.865	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	304	GLY	0	0.030	0.018	43.985	0.006	0.006	0.000	0.000	0.000	0.000
300	B	305	THR	0	-0.030	-0.011	41.983	-0.010	-0.010	0.000	0.000	0.000	0.000
301	B	306	TYR	0	-0.036	-0.027	43.828	0.012	0.012	0.000	0.000	0.000	0.000
302	B	307	SER	0	0.001	-0.037	44.026	-0.007	-0.007	0.000	0.000	0.000	0.000
303	B	308	SER	0	0.011	0.016	45.859	0.007	0.007	0.000	0.000	0.000	0.000
304	B	309	GLY	0	0.014	0.014	46.260	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	310	THR	0	-0.046	-0.031	48.134	0.001	0.001	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.033	0.027	45.626	0.001	0.001	0.000	0.000	0.000	0.000
307	B	312	LEU	0	0.008	0.000	42.888	0.005	0.005	0.000	0.000	0.000	0.000
308	B	313	PHE	0	-0.018	-0.008	46.409	0.001	0.001	0.000	0.000	0.000	0.000
309	B	314	GLU	-1	-0.788	-0.904	48.917	-0.068	-0.068	0.000	0.000	0.000	0.000
310	B	315	ASN	0	0.052	0.018	50.003	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	316	ASN	0	0.022	0.000	51.788	0.003	0.003	0.000	0.000	0.000	0.000
312	B	317	HIS	0	0.041	0.033	52.711	0.005	0.005	0.000	0.000	0.000	0.000
313	B	318	TRP	0	0.051	0.025	51.596	0.003	0.003	0.000	0.000	0.000	0.000
314	B	319	LYS	1	0.955	0.976	53.746	0.059	0.059	0.000	0.000	0.000	0.000
315	B	320	LYS	1	0.896	0.949	56.654	0.072	0.072	0.000	0.000	0.000	0.000
316	B	321	THR	0	-0.048	-0.036	55.302	0.001	0.001	0.000	0.000	0.000	0.000
317	B	322	ILE	0	0.018	0.002	54.877	0.000	0.000	0.000	0.000	0.000	0.000
318	B	323	VAL	0	-0.012	0.010	57.787	0.002	0.002	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.875	0.906	60.525	0.061	0.061	0.000	0.000	0.000	0.000
320	B	325	LEU	0	0.019	0.007	56.000	0.000	0.000	0.000	0.000	0.000	0.000
321	B	326	ARG	1	0.907	0.965	59.832	0.059	0.059	0.000	0.000	0.000	0.000
322	B	327	GLN	0	0.083	0.057	62.583	0.000	0.000	0.000	0.000	0.000	0.000
323	B	328	LEU	0	-0.011	-0.008	60.511	0.001	0.001	0.000	0.000	0.000	0.000
324	B	329	ALA	0	-0.038	-0.018	64.380	0.000	0.000	0.000	0.000	0.000	0.000
325	B	330	ASP	-1	-0.894	-0.929	66.092	-0.052	-0.052	0.000	0.000	0.000	0.000
326	B	331	VAL	0	-0.045	-0.018	67.301	0.001	0.001	0.000	0.000	0.000	0.000
327	B	332	PRO	0	0.016	0.021	68.040	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.009	-0.025	64.563	0.000	0.000	0.000	0.000	0.000	0.000
329	B	334	THR	0	0.068	0.025	66.737	0.000	0.000	0.000	0.000	0.000	0.000
330	B	335	GLN	0	0.013	-0.001	68.825	0.002	0.002	0.000	0.000	0.000	0.000
331	B	336	ILE	0	-0.001	0.004	70.580	0.002	0.002	0.000	0.000	0.000	0.000
332	B	337	THR	0	0.027	0.008	68.665	0.001	0.001	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.886	0.952	70.412	0.070	0.070	0.000	0.000	0.000	0.000
334	B	339	ARG	1	0.919	0.963	73.780	0.053	0.053	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.016	0.006	72.147	0.002	0.002	0.000	0.000	0.000	0.000
336	B	341	ASP	-1	-0.816	-0.898	72.751	-0.066	-0.066	0.000	0.000	0.000	0.000
337	B	342	HIS	0	-0.029	-0.009	75.776	0.000	0.000	0.000	0.000	0.000	0.000
338	B	343	ILE	0	-0.041	-0.027	78.953	0.001	0.001	0.000	0.000	0.000	0.000
339	B	344	GLN	0	0.011	-0.006	75.862	0.002	0.002	0.000	0.000	0.000	0.000
340	B	345	ALA	0	0.032	0.037	79.125	0.001	0.001	0.000	0.000	0.000	0.000
341	B	346	GLN	0	-0.060	-0.036	80.916	0.001	0.001	0.000	0.000	0.000	0.000
342	B	347	ILE	0	-0.022	-0.004	81.095	0.002	0.002	0.000	0.000	0.000	0.000
343	B	348	GLU	-1	-0.912	-0.967	78.311	-0.059	-0.059	0.000	0.000	0.000	0.000
344	B	349	SER	0	0.005	-0.003	82.907	0.001	0.001	0.000	0.000	0.000	0.000
345	B	350	LEU	0	-0.023	-0.002	85.981	0.001	0.001	0.000	0.000	0.000	0.000
346	B	351	GLU	-1	-0.912	-0.942	84.827	-0.046	-0.046	0.000	0.000	0.000	0.000
347	B	352	SER	0	-0.031	-0.021	86.138	0.000	0.000	0.000	0.000	0.000	0.000
348	B	353	THR	0	-0.080	-0.058	88.117	0.001	0.001	0.000	0.000	0.000	0.000
349	B	354	PHE	0	-0.099	-0.049	91.046	0.001	0.001	0.000	0.000	0.000	0.000
350	B	355	ASN	0	-0.054	-0.008	89.928	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLN)