FMO DATABASE

FMODB ID: 893KY

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	OptAll
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	-4459737.88626
FMO2-HF: Nuclear repulsion	4327901.48042
FMO2-HF: Total energy	-131836.40584
FMO2-MP2: Total energy	-132223.778293

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.
-17.53	-14.066	5.165	-3.509	-5.12	-0.017

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 : -0.008 / q_NPA : -0.005

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	0.006	0.021	2.037	-11.511	-8.047	5.165	-3.509	-5.120	-0.017
4	B	9	ARG	1	0.818	0.869	5.469	1.605	1.605	0.000	0.000	0.000	0.000
5	B	10	LEU	0	0.012	0.017	9.133	-0.185	-0.185	0.000	0.000	0.000	0.000
6	B	11	ASP	-1	-0.752	-0.851	12.365	-1.110	-1.110	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.876	-0.934	7.185	-2.707	-2.707	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.007	-0.003	8.264	0.034	0.034	0.000	0.000	0.000	0.000
9	B	14	ALA	0	0.007	-0.003	11.547	0.156	0.156	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.035	0.020	13.276	0.140	0.140	0.000	0.000	0.000	0.000
11	B	16	LEU	0	-0.025	0.000	9.924	0.150	0.150	0.000	0.000	0.000	0.000
12	B	17	VAL	0	-0.056	-0.034	13.559	0.146	0.146	0.000	0.000	0.000	0.000
13	B	18	LYS	1	0.781	0.889	16.160	1.168	1.168	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.034	0.028	18.269	0.088	0.088	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.939	-0.975	19.604	-0.552	-0.552	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.001	-0.004	16.277	-0.050	-0.050	0.000	0.000	0.000	0.000
17	B	22	ILE	0	-0.003	-0.001	19.537	0.091	0.091	0.000	0.000	0.000	0.000
18	B	23	GLY	0	0.067	0.044	19.839	-0.076	-0.076	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.872	-0.894	16.381	-0.570	-0.570	0.000	0.000	0.000	0.000
20	B	25	GLY	0	0.030	0.007	15.394	-0.122	-0.122	0.000	0.000	0.000	0.000
21	B	26	SER	0	-0.093	-0.093	12.343	-0.202	-0.202	0.000	0.000	0.000	0.000
22	B	27	LEU	0	-0.021	-0.003	11.653	-0.056	-0.056	0.000	0.000	0.000	0.000
23	B	28	GLN	0	-0.014	-0.004	6.460	-0.478	-0.478	0.000	0.000	0.000	0.000
24	B	29	PHE	0	-0.006	-0.010	7.817	0.359	0.359	0.000	0.000	0.000	0.000
25	B	30	SER	0	0.016	-0.021	5.232	-0.964	-0.964	0.000	0.000	0.000	0.000
26	B	31	ASN	0	-0.035	-0.016	5.954	-0.676	-0.676	0.000	0.000	0.000	0.000
27	B	32	LEU	0	0.010	0.016	8.789	0.300	0.300	0.000	0.000	0.000	0.000
28	B	33	ALA	0	-0.011	0.000	12.521	0.074	0.074	0.000	0.000	0.000	0.000
29	B	34	SER	0	-0.029	-0.024	15.107	0.025	0.025	0.000	0.000	0.000	0.000
30	B	35	LEU	0	0.033	0.015	18.888	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	36	GLU	-1	-0.795	-0.861	21.293	-0.674	-0.674	0.000	0.000	0.000	0.000
32	B	37	ASN	0	-0.065	-0.043	17.753	0.099	0.099	0.000	0.000	0.000	0.000
33	B	38	ALA	0	-0.009	0.009	15.448	-0.054	-0.054	0.000	0.000	0.000	0.000
34	B	39	GLU	-1	-0.786	-0.865	13.820	-0.612	-0.612	0.000	0.000	0.000	0.000
35	B	40	VAL	0	0.042	0.003	13.896	-0.156	-0.156	0.000	0.000	0.000	0.000
36	B	41	ASN	0	-0.018	-0.010	8.408	0.256	0.256	0.000	0.000	0.000	0.000
37	B	42	HIS	0	-0.011	-0.005	9.844	-0.374	-0.374	0.000	0.000	0.000	0.000
38	B	43	LEU	0	0.003	0.027	12.081	0.232	0.232	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.015	-0.026	13.781	0.019	0.019	0.000	0.000	0.000	0.000
40	B	45	PHE	0	-0.027	-0.018	17.089	0.013	0.013	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.048	0.029	19.940	0.053	0.053	0.000	0.000	0.000	0.000
42	B	47	ASN	0	-0.033	0.000	23.759	0.044	0.044	0.000	0.000	0.000	0.000
43	B	48	GLY	0	0.045	0.012	25.778	0.046	0.046	0.000	0.000	0.000	0.000
44	B	49	GLU	-1	-0.864	-0.950	28.721	-0.428	-0.428	0.000	0.000	0.000	0.000
45	B	50	LYS	1	0.841	0.920	29.010	0.509	0.509	0.000	0.000	0.000	0.000
46	B	51	HIS	0	0.022	0.013	25.417	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	52	LEU	0	0.000	0.011	27.291	-0.027	-0.027	0.000	0.000	0.000	0.000
48	B	53	ASP	-1	-0.882	-0.945	28.654	-0.399	-0.399	0.000	0.000	0.000	0.000
49	B	54	GLN	0	-0.048	-0.042	25.492	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	55	ALA	0	0.023	0.007	24.211	-0.031	-0.031	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.802	0.902	24.927	0.395	0.395	0.000	0.000	0.000	0.000
52	B	57	VAL	0	-0.040	-0.014	26.233	0.004	0.004	0.000	0.000	0.000	0.000
53	B	58	SER	0	-0.045	-0.021	21.022	-0.030	-0.030	0.000	0.000	0.000	0.000
54	B	59	ARG	1	0.790	0.859	18.873	0.725	0.725	0.000	0.000	0.000	0.000
55	B	60	ALA	0	-0.003	0.018	16.621	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	61	GLY	0	0.025	0.031	15.395	0.118	0.118	0.000	0.000	0.000	0.000
57	B	62	ALA	0	-0.031	-0.021	15.077	0.091	0.091	0.000	0.000	0.000	0.000
58	B	63	TYR	0	-0.021	-0.030	16.963	-0.066	-0.066	0.000	0.000	0.000	0.000
59	B	64	ILE	0	0.006	0.009	15.245	0.057	0.057	0.000	0.000	0.000	0.000
60	B	65	VAL	0	-0.003	-0.015	19.159	0.058	0.058	0.000	0.000	0.000	0.000
61	B	66	THR	0	0.034	0.010	22.972	0.003	0.003	0.000	0.000	0.000	0.000
62	B	67	ALA	0	0.066	0.023	26.017	0.013	0.013	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.019	0.005	28.363	0.012	0.012	0.000	0.000	0.000	0.000
64	B	69	LEU	0	-0.013	-0.009	27.013	0.019	0.019	0.000	0.000	0.000	0.000
65	B	70	LYS	1	0.870	0.938	24.924	0.489	0.489	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.861	-0.915	27.263	-0.423	-0.423	0.000	0.000	0.000	0.000
67	B	72	HIS	0	-0.081	-0.039	30.525	0.045	0.045	0.000	0.000	0.000	0.000
68	B	73	LEU	0	-0.069	-0.032	24.289	0.006	0.006	0.000	0.000	0.000	0.000
69	B	74	PRO	0	0.030	0.003	27.059	-0.026	-0.026	0.000	0.000	0.000	0.000
70	B	75	GLU	-1	-0.841	-0.909	27.494	-0.417	-0.417	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.809	0.898	22.514	0.581	0.581	0.000	0.000	0.000	0.000
72	B	77	ASP	-1	-0.889	-0.937	21.678	-0.503	-0.503	0.000	0.000	0.000	0.000
73	B	78	ASN	0	-0.051	-0.027	17.642	0.035	0.035	0.000	0.000	0.000	0.000
74	B	79	PHE	0	0.004	-0.021	19.438	-0.059	-0.059	0.000	0.000	0.000	0.000
75	B	80	ILE	0	0.006	0.007	14.319	-0.044	-0.044	0.000	0.000	0.000	0.000
76	B	81	ILE	0	-0.034	-0.005	19.036	0.004	0.004	0.000	0.000	0.000	0.000
77	B	82	VAL	0	0.010	-0.002	19.998	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	83	ASP	-1	-0.872	-0.934	23.223	-0.531	-0.531	0.000	0.000	0.000	0.000
79	B	84	ASN	0	-0.029	-0.021	23.834	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	85	PRO	0	0.044	0.013	21.391	-0.067	-0.067	0.000	0.000	0.000	0.000
81	B	86	TYR	0	0.000	0.007	20.184	-0.070	-0.070	0.000	0.000	0.000	0.000
82	B	87	LEU	0	0.008	0.003	19.974	-0.068	-0.068	0.000	0.000	0.000	0.000
83	B	88	ALA	0	0.036	0.018	17.736	-0.084	-0.084	0.000	0.000	0.000	0.000
84	B	89	PHE	0	0.041	0.009	15.897	-0.179	-0.179	0.000	0.000	0.000	0.000
85	B	90	ALA	0	-0.004	-0.003	15.172	-0.171	-0.171	0.000	0.000	0.000	0.000
86	B	91	ILE	0	-0.019	0.001	13.784	-0.105	-0.105	0.000	0.000	0.000	0.000
87	B	92	LEU	0	0.014	0.002	10.919	-0.226	-0.226	0.000	0.000	0.000	0.000
88	B	93	THR	0	-0.046	-0.031	10.459	-0.457	-0.457	0.000	0.000	0.000	0.000
89	B	94	HIS	0	-0.027	-0.011	10.593	-0.333	-0.333	0.000	0.000	0.000	0.000
90	B	95	VAL	0	0.000	0.007	5.714	0.020	0.020	0.000	0.000	0.000	0.000
91	B	96	PHE	0	-0.008	-0.004	5.395	-1.918	-1.918	0.000	0.000	0.000	0.000
92	B	97	ASP	-1	-0.847	-0.896	7.575	-1.209	-1.209	0.000	0.000	0.000	0.000
93	B	98	LYS	1	0.883	0.961	8.389	-0.068	-0.068	0.000	0.000	0.000	0.000
94	B	99	LYS	1	0.804	0.858	8.279	2.758	2.758	0.000	0.000	0.000	0.000
95	B	100	ILE	0	-0.037	-0.010	10.103	0.312	0.312	0.000	0.000	0.000	0.000
96	B	101	SER	0	0.021	0.005	9.465	-0.180	-0.180	0.000	0.000	0.000	0.000
97	B	102	SER	0	-0.032	-0.007	11.587	0.171	0.171	0.000	0.000	0.000	0.000
98	B	103	THR	0	0.003	0.007	15.067	-0.093	-0.093	0.000	0.000	0.000	0.000
99	B	104	GLY	0	0.036	0.027	17.768	0.065	0.065	0.000	0.000	0.000	0.000
100	B	105	ILE	0	-0.010	-0.017	21.569	-0.043	-0.043	0.000	0.000	0.000	0.000
101	B	106	GLU	-1	-0.822	-0.871	21.296	0.367	0.367	0.000	0.000	0.000	0.000
102	B	107	SER	0	-0.008	-0.010	25.014	-0.033	-0.033	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.023	-0.029	27.680	-0.024	-0.024	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.013	0.017	27.541	-0.022	-0.022	0.000	0.000	0.000	0.000
105	B	110	ARG	1	0.798	0.886	29.643	-0.106	-0.106	0.000	0.000	0.000	0.000
106	B	111	ILE	0	0.056	0.029	28.108	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	112	HIS	0	0.004	0.020	32.775	0.017	0.017	0.000	0.000	0.000	0.000
108	B	113	PRO	0	-0.027	-0.030	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	114	SER	0	-0.013	-0.007	35.919	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	115	ALA	0	-0.030	0.002	31.930	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.028	-0.022	29.484	0.015	0.015	0.000	0.000	0.000	0.000
112	B	117	ILE	0	-0.023	-0.013	24.933	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.014	-0.019	23.190	0.031	0.031	0.000	0.000	0.000	0.000
114	B	119	GLU	-1	-0.879	-0.935	21.336	0.080	0.080	0.000	0.000	0.000	0.000
115	B	120	THR	0	-0.005	-0.023	17.530	0.024	0.024	0.000	0.000	0.000	0.000
116	B	121	ALA	0	-0.049	0.002	18.082	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	122	TYR	0	-0.091	-0.084	18.028	0.048	0.048	0.000	0.000	0.000	0.000
118	B	123	ILE	0	-0.003	0.003	20.107	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	124	GLY	0	0.062	0.023	22.562	0.045	0.045	0.000	0.000	0.000	0.000
120	B	125	HIS	0	0.021	-0.001	23.217	-0.041	-0.041	0.000	0.000	0.000	0.000
121	B	126	TYR	0	-0.035	-0.033	25.962	-0.028	-0.028	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.013	0.031	25.559	-0.017	-0.017	0.000	0.000	0.000	0.000
123	B	128	VAL	0	-0.045	-0.025	28.830	0.019	0.019	0.000	0.000	0.000	0.000
124	B	129	ILE	0	-0.013	-0.010	27.915	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	130	GLY	0	0.066	0.031	32.589	0.014	0.014	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.887	-0.963	35.369	0.011	0.011	0.000	0.000	0.000	0.000
127	B	132	ASN	0	-0.050	-0.045	36.427	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	133	CYS	0	-0.066	0.015	32.074	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	134	VAL	0	-0.010	-0.009	28.862	0.012	0.012	0.000	0.000	0.000	0.000
130	B	135	VAL	0	-0.017	-0.013	23.990	-0.020	-0.020	0.000	0.000	0.000	0.000
131	B	136	GLY	0	0.025	0.019	24.556	0.026	0.026	0.000	0.000	0.000	0.000
132	B	137	ASP	-1	-0.759	-0.882	20.722	-0.097	-0.097	0.000	0.000	0.000	0.000
133	B	138	ASN	0	-0.057	-0.041	16.082	0.002	0.002	0.000	0.000	0.000	0.000
134	B	139	THR	0	-0.045	-0.006	17.524	-0.057	-0.057	0.000	0.000	0.000	0.000
135	B	140	VAL	0	-0.016	0.004	16.370	0.062	0.062	0.000	0.000	0.000	0.000
136	B	141	ILE	0	-0.001	0.000	19.697	-0.041	-0.041	0.000	0.000	0.000	0.000
137	B	142	GLN	0	-0.014	-0.027	18.785	0.082	0.082	0.000	0.000	0.000	0.000
138	B	143	SER	0	0.018	0.005	22.487	0.009	0.009	0.000	0.000	0.000	0.000
139	B	144	HIS	0	-0.046	-0.035	25.069	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	145	THR	0	-0.027	0.005	26.420	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	146	LYS	1	0.811	0.893	28.829	0.070	0.070	0.000	0.000	0.000	0.000
142	B	147	LEU	0	0.010	0.011	28.105	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	148	ASP	-1	-0.745	-0.837	32.359	-0.034	-0.034	0.000	0.000	0.000	0.000
144	B	149	ASP	-1	-0.830	-0.921	35.583	-0.023	-0.023	0.000	0.000	0.000	0.000
145	B	150	ASN	0	-0.027	-0.008	36.676	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	151	VAL	0	-0.001	0.011	31.361	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	152	GLU	-1	-0.851	-0.912	31.126	-0.076	-0.076	0.000	0.000	0.000	0.000
148	B	153	VAL	0	-0.013	-0.016	25.150	-0.021	-0.021	0.000	0.000	0.000	0.000
149	B	154	GLY	0	0.050	0.033	25.856	0.020	0.020	0.000	0.000	0.000	0.000
150	B	155	LYS	1	0.856	0.932	21.149	0.205	0.205	0.000	0.000	0.000	0.000
151	B	156	ASP	-1	-0.843	-0.931	17.782	-0.430	-0.430	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.072	-0.011	18.909	-0.072	-0.072	0.000	0.000	0.000	0.000
153	B	158	PHE	0	-0.065	-0.038	17.817	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.019	0.011	20.537	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	160	ASP	-1	-0.737	-0.868	21.705	-0.274	-0.274	0.000	0.000	0.000	0.000
156	B	161	SER	0	-0.005	-0.016	23.303	0.033	0.033	0.000	0.000	0.000	0.000
157	B	162	TYR	0	-0.041	-0.023	25.240	-0.026	-0.026	0.000	0.000	0.000	0.000
158	B	163	VAL	0	-0.017	0.014	26.831	-0.009	-0.009	0.000	0.000	0.000	0.000
159	B	164	THR	0	-0.038	-0.021	29.631	0.029	0.029	0.000	0.000	0.000	0.000
160	B	165	ILE	0	0.012	0.012	28.525	-0.015	-0.015	0.000	0.000	0.000	0.000
161	B	166	THR	0	0.005	-0.041	32.866	0.017	0.017	0.000	0.000	0.000	0.000
162	B	167	GLY	0	0.011	0.012	36.464	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	168	SER	0	-0.032	-0.012	37.132	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	169	SER	0	-0.005	-0.003	34.136	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	170	LYS	1	0.772	0.883	32.874	0.095	0.095	0.000	0.000	0.000	0.000
166	B	171	LEU	0	-0.021	-0.010	27.272	-0.015	-0.015	0.000	0.000	0.000	0.000
167	B	172	ARG	1	0.811	0.885	26.864	0.242	0.242	0.000	0.000	0.000	0.000
168	B	173	ASP	-1	-0.770	-0.870	23.082	-0.239	-0.239	0.000	0.000	0.000	0.000
169	B	174	ARG	1	0.797	0.854	19.366	0.441	0.441	0.000	0.000	0.000	0.000
170	B	175	VAL	0	-0.009	0.016	21.607	-0.043	-0.043	0.000	0.000	0.000	0.000
171	B	176	ARG	1	0.900	0.948	16.574	0.659	0.659	0.000	0.000	0.000	0.000
172	B	177	ILE	0	0.014	0.010	22.708	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	HIS	0	-0.037	-0.021	19.790	-0.033	-0.033	0.000	0.000	0.000	0.000
174	B	179	SER	0	0.029	-0.009	24.819	0.015	0.015	0.000	0.000	0.000	0.000
175	B	180	SER	0	-0.041	-0.027	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	181	THR	0	-0.021	0.010	29.077	0.009	0.009	0.000	0.000	0.000	0.000
177	B	182	VAL	0	-0.019	-0.009	31.226	0.016	0.016	0.000	0.000	0.000	0.000
178	B	183	ILE	0	0.006	0.000	30.785	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.062	0.026	34.201	0.013	0.013	0.000	0.000	0.000	0.000
180	B	185	GLY	0	0.018	0.000	37.562	0.013	0.013	0.000	0.000	0.000	0.000
181	B	186	GLU	-1	-0.839	-0.896	39.484	-0.068	-0.068	0.000	0.000	0.000	0.000
182	B	187	GLY	0	0.100	0.051	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	188	PHE	0	-0.045	-0.017	44.006	0.008	0.008	0.000	0.000	0.000	0.000
184	B	189	GLY	0	0.033	0.018	47.009	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	190	PHE	0	-0.033	-0.021	48.883	0.007	0.007	0.000	0.000	0.000	0.000
186	B	191	ALA	0	0.022	0.015	53.164	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	192	PRO	0	-0.021	0.008	56.803	0.003	0.003	0.000	0.000	0.000	0.000
188	B	193	TYR	0	0.020	-0.006	59.461	0.003	0.003	0.000	0.000	0.000	0.000
189	B	194	GLN	0	0.006	-0.001	62.606	0.000	0.000	0.000	0.000	0.000	0.000
190	B	195	GLY	0	-0.002	-0.001	63.763	0.002	0.002	0.000	0.000	0.000	0.000
191	B	196	LYS	1	0.888	0.955	60.186	0.042	0.042	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.068	0.017	55.528	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	198	HIS	0	-0.049	-0.020	56.566	0.003	0.003	0.000	0.000	0.000	0.000
194	B	199	ARG	1	0.890	0.913	47.916	0.053	0.053	0.000	0.000	0.000	0.000
195	B	200	ILE	0	-0.008	0.002	51.214	0.004	0.004	0.000	0.000	0.000	0.000
196	B	201	ALA	0	-0.002	0.007	49.293	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	202	GLN	0	-0.041	-0.024	45.243	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	203	LEU	0	-0.007	-0.007	46.088	0.003	0.003	0.000	0.000	0.000	0.000
199	B	204	GLY	0	0.007	0.027	44.224	0.003	0.003	0.000	0.000	0.000	0.000
200	B	205	SER	0	-0.024	-0.037	38.772	0.000	0.000	0.000	0.000	0.000	0.000
201	B	206	VAL	0	0.023	-0.003	35.034	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	207	LEU	0	-0.007	0.011	34.815	0.004	0.004	0.000	0.000	0.000	0.000
203	B	208	ILE	0	-0.024	-0.012	29.200	-0.010	-0.010	0.000	0.000	0.000	0.000
204	B	209	GLY	0	0.044	0.016	30.461	0.006	0.006	0.000	0.000	0.000	0.000
205	B	210	ASN	0	-0.026	-0.057	25.974	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	211	ASP	-1	-0.793	-0.874	22.090	-0.503	-0.503	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.037	0.016	24.158	-0.028	-0.028	0.000	0.000	0.000	0.000
208	B	213	ARG	1	0.833	0.884	21.937	0.493	0.493	0.000	0.000	0.000	0.000
209	B	214	ILE	0	0.000	-0.010	24.977	0.009	0.009	0.000	0.000	0.000	0.000
210	B	215	GLY	0	0.019	0.006	25.830	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	216	SER	0	0.012	-0.004	26.351	0.030	0.030	0.000	0.000	0.000	0.000
212	B	217	ASN	0	-0.046	-0.037	28.108	0.019	0.019	0.000	0.000	0.000	0.000
213	B	218	CYS	0	-0.052	0.002	30.702	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	219	SER	0	0.027	0.009	33.002	0.012	0.012	0.000	0.000	0.000	0.000
215	B	220	ILE	0	-0.003	0.001	32.837	-0.008	-0.008	0.000	0.000	0.000	0.000
216	B	221	ASP	-1	-0.771	-0.885	36.128	-0.126	-0.126	0.000	0.000	0.000	0.000
217	B	222	ARG	1	0.801	0.908	39.232	0.074	0.074	0.000	0.000	0.000	0.000
218	B	223	GLY	0	-0.025	-0.002	40.716	0.000	0.000	0.000	0.000	0.000	0.000
219	B	224	ALA	0	-0.004	-0.011	43.561	0.007	0.007	0.000	0.000	0.000	0.000
220	B	225	LEU	0	0.013	0.006	47.069	0.008	0.008	0.000	0.000	0.000	0.000
221	B	226	ASP	-1	-0.891	-0.942	44.756	-0.104	-0.104	0.000	0.000	0.000	0.000
222	B	227	ASN	0	-0.007	-0.014	39.782	0.001	0.001	0.000	0.000	0.000	0.000
223	B	228	THR	0	-0.017	-0.009	37.968	0.003	0.003	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.029	-0.017	36.645	0.000	0.000	0.000	0.000	0.000	0.000
225	B	230	LEU	0	0.002	0.009	31.677	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	231	GLU	-1	-0.720	-0.848	32.864	-0.228	-0.228	0.000	0.000	0.000	0.000
227	B	232	ASP	-1	-0.793	-0.885	29.142	-0.301	-0.301	0.000	0.000	0.000	0.000
228	B	233	GLY	0	0.014	-0.003	26.497	0.001	0.001	0.000	0.000	0.000	0.000
229	B	234	VAL	0	-0.047	0.002	27.534	-0.017	-0.017	0.000	0.000	0.000	0.000
230	B	235	ILE	0	-0.044	-0.018	25.236	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	236	ILE	0	0.052	0.022	28.096	0.021	0.021	0.000	0.000	0.000	0.000
232	B	237	ASP	-1	-0.803	-0.867	26.553	-0.455	-0.455	0.000	0.000	0.000	0.000
233	B	238	ASN	0	-0.004	-0.014	26.154	0.040	0.040	0.000	0.000	0.000	0.000
234	B	239	LEU	0	-0.031	-0.019	30.104	0.006	0.006	0.000	0.000	0.000	0.000
235	B	240	VAL	0	-0.031	0.001	32.960	0.012	0.012	0.000	0.000	0.000	0.000
236	B	241	GLN	0	-0.036	-0.022	34.868	0.008	0.008	0.000	0.000	0.000	0.000
237	B	242	ILE	0	-0.018	-0.018	35.297	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	243	ALA	0	0.012	0.011	38.270	0.007	0.007	0.000	0.000	0.000	0.000
239	B	244	HIS	0	-0.004	-0.014	41.289	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	245	ASN	0	-0.009	-0.017	42.359	0.005	0.005	0.000	0.000	0.000	0.000
241	B	246	VAL	0	-0.044	0.014	39.084	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	247	HIS	0	-0.023	-0.017	38.851	0.006	0.006	0.000	0.000	0.000	0.000
243	B	248	ILE	0	-0.026	-0.016	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	249	GLY	0	0.032	0.020	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	250	SER	0	0.010	-0.025	31.982	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	251	ASN	0	-0.041	-0.024	28.434	0.026	0.026	0.000	0.000	0.000	0.000
247	B	252	THR	0	-0.011	0.022	30.700	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	253	ALA	0	-0.007	0.004	30.007	-0.014	-0.014	0.000	0.000	0.000	0.000
249	B	254	ILE	0	-0.019	-0.010	31.162	0.022	0.022	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.029	0.009	30.972	-0.017	-0.017	0.000	0.000	0.000	0.000
251	B	256	ALA	0	0.059	0.029	30.765	0.021	0.021	0.000	0.000	0.000	0.000
252	B	257	LYS	1	0.914	0.947	32.520	0.206	0.206	0.000	0.000	0.000	0.000
253	B	258	CYS	0	-0.045	0.002	35.201	0.015	0.015	0.000	0.000	0.000	0.000
254	B	259	GLY	0	0.008	-0.001	37.488	0.003	0.003	0.000	0.000	0.000	0.000
255	B	260	ILE	0	-0.041	-0.013	38.639	0.004	0.004	0.000	0.000	0.000	0.000
256	B	261	ALA	0	0.028	0.001	41.367	0.005	0.005	0.000	0.000	0.000	0.000
257	B	262	GLY	0	0.049	0.014	44.253	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	SER	0	-0.056	-0.038	44.893	0.005	0.005	0.000	0.000	0.000	0.000
259	B	264	THR	0	-0.010	0.007	43.119	0.005	0.005	0.000	0.000	0.000	0.000
260	B	265	LYS	1	0.858	0.944	41.967	0.181	0.181	0.000	0.000	0.000	0.000
261	B	266	ILE	0	0.013	-0.010	37.985	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.012	-0.005	39.524	0.001	0.001	0.000	0.000	0.000	0.000
263	B	268	LYS	1	0.878	0.918	35.279	0.236	0.236	0.000	0.000	0.000	0.000
264	B	269	ASN	0	-0.048	-0.020	33.611	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	270	CYS	0	-0.046	0.008	34.697	0.005	0.005	0.000	0.000	0.000	0.000
266	B	271	ILE	0	0.014	0.002	32.982	-0.021	-0.021	0.000	0.000	0.000	0.000
267	B	272	LEU	0	0.002	0.001	34.762	0.018	0.018	0.000	0.000	0.000	0.000
268	B	273	ALA	0	0.038	0.016	34.584	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	274	GLY	0	0.031	0.010	35.005	0.011	0.011	0.000	0.000	0.000	0.000
270	B	275	ALA	0	-0.016	-0.030	35.707	0.013	0.013	0.000	0.000	0.000	0.000
271	B	276	CYS	0	-0.060	-0.006	38.300	0.014	0.014	0.000	0.000	0.000	0.000
272	B	277	GLY	0	0.013	0.002	40.173	0.000	0.000	0.000	0.000	0.000	0.000
273	B	278	VAL	0	-0.003	-0.011	41.965	0.001	0.001	0.000	0.000	0.000	0.000
274	B	279	ALA	0	0.018	0.007	44.458	0.003	0.003	0.000	0.000	0.000	0.000
275	B	280	GLY	0	0.030	0.021	46.545	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	281	HIS	0	-0.038	-0.028	47.891	0.003	0.003	0.000	0.000	0.000	0.000
277	B	282	LEU	0	-0.053	0.002	46.834	0.003	0.003	0.000	0.000	0.000	0.000
278	B	283	SER	0	-0.009	-0.017	46.053	-0.006	-0.006	0.000	0.000	0.000	0.000
279	B	284	ILE	0	-0.020	-0.009	42.154	0.003	0.003	0.000	0.000	0.000	0.000
280	B	285	ALA	0	0.010	0.003	43.267	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	286	ASP	-1	-0.776	-0.895	39.827	-0.218	-0.218	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.016	-0.015	36.563	0.010	0.010	0.000	0.000	0.000	0.000
283	B	288	VAL	0	-0.019	0.004	39.059	0.001	0.001	0.000	0.000	0.000	0.000
284	B	289	THR	0	-0.002	0.001	37.305	-0.019	-0.019	0.000	0.000	0.000	0.000
285	B	290	LEU	0	-0.022	-0.013	38.687	0.016	0.016	0.000	0.000	0.000	0.000
286	B	291	THR	0	0.039	0.009	38.541	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	292	GLY	0	0.014	0.013	38.750	0.007	0.007	0.000	0.000	0.000	0.000
288	B	293	MET	0	-0.057	-0.035	39.474	0.013	0.013	0.000	0.000	0.000	0.000
289	B	294	SER	0	-0.021	-0.018	41.837	0.014	0.014	0.000	0.000	0.000	0.000
290	B	295	MET	0	-0.037	-0.008	43.296	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	296	VAL	0	0.002	0.003	44.593	0.005	0.005	0.000	0.000	0.000	0.000
292	B	297	THR	0	-0.008	-0.024	47.189	0.002	0.002	0.000	0.000	0.000	0.000
293	B	298	LYS	1	0.951	0.972	50.089	0.134	0.134	0.000	0.000	0.000	0.000
294	B	299	ASN	0	0.049	0.020	48.923	-0.007	-0.007	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.018	0.008	44.893	0.002	0.002	0.000	0.000	0.000	0.000
296	B	301	SER	0	-0.008	-0.032	46.764	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	302	GLU	-1	-0.875	-0.906	47.218	-0.153	-0.153	0.000	0.000	0.000	0.000
298	B	303	ALA	0	0.015	0.017	42.305	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	304	GLY	0	0.017	0.011	42.525	0.007	0.007	0.000	0.000	0.000	0.000
300	B	305	THR	0	-0.013	-0.013	40.807	-0.010	-0.010	0.000	0.000	0.000	0.000
301	B	306	TYR	0	-0.028	-0.015	42.800	0.013	0.013	0.000	0.000	0.000	0.000
302	B	307	SER	0	0.011	-0.008	43.250	-0.011	-0.011	0.000	0.000	0.000	0.000
303	B	308	SER	0	0.005	0.011	45.484	0.010	0.010	0.000	0.000	0.000	0.000
304	B	309	GLY	0	0.020	0.014	46.294	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	310	THR	0	-0.053	-0.036	48.461	0.004	0.004	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.061	0.042	46.106	0.000	0.000	0.000	0.000	0.000	0.000
307	B	312	LEU	0	0.003	0.004	43.066	0.007	0.007	0.000	0.000	0.000	0.000
308	B	313	PHE	0	-0.030	-0.019	46.634	0.004	0.004	0.000	0.000	0.000	0.000
309	B	314	GLU	-1	-0.727	-0.839	48.839	-0.131	-0.131	0.000	0.000	0.000	0.000
310	B	315	ASN	0	0.067	0.028	50.569	0.004	0.004	0.000	0.000	0.000	0.000
311	B	316	ASN	0	-0.032	-0.037	52.312	0.008	0.008	0.000	0.000	0.000	0.000
312	B	317	HIS	0	0.085	0.045	52.657	0.009	0.009	0.000	0.000	0.000	0.000
313	B	318	TRP	0	0.036	0.024	51.740	0.005	0.005	0.000	0.000	0.000	0.000
314	B	319	LYS	1	0.898	0.944	53.756	0.118	0.118	0.000	0.000	0.000	0.000
315	B	320	LYS	1	0.890	0.940	57.040	0.122	0.122	0.000	0.000	0.000	0.000
316	B	321	THR	0	-0.031	-0.029	56.032	0.004	0.004	0.000	0.000	0.000	0.000
317	B	322	ILE	0	0.013	0.003	54.754	0.002	0.002	0.000	0.000	0.000	0.000
318	B	323	VAL	0	-0.014	0.002	57.857	0.003	0.003	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.865	0.921	60.823	0.099	0.099	0.000	0.000	0.000	0.000
320	B	325	LEU	0	0.011	-0.007	55.848	0.002	0.002	0.000	0.000	0.000	0.000
321	B	326	ARG	1	0.907	0.955	60.412	0.095	0.095	0.000	0.000	0.000	0.000
322	B	327	GLN	0	0.092	0.058	62.617	0.000	0.000	0.000	0.000	0.000	0.000
323	B	328	LEU	0	-0.023	-0.001	60.961	0.001	0.001	0.000	0.000	0.000	0.000
324	B	329	ALA	0	-0.008	-0.006	64.669	0.001	0.001	0.000	0.000	0.000	0.000
325	B	330	ASP	-1	-0.889	-0.933	66.201	-0.080	-0.080	0.000	0.000	0.000	0.000
326	B	331	VAL	0	-0.046	-0.018	67.198	0.002	0.002	0.000	0.000	0.000	0.000
327	B	332	PRO	0	0.024	0.027	68.007	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.028	-0.018	63.985	0.001	0.001	0.000	0.000	0.000	0.000
329	B	334	THR	0	0.013	0.004	66.573	0.000	0.000	0.000	0.000	0.000	0.000
330	B	335	GLN	0	0.052	0.028	68.731	0.003	0.003	0.000	0.000	0.000	0.000
331	B	336	ILE	0	0.001	0.013	70.275	0.002	0.002	0.000	0.000	0.000	0.000
332	B	337	THR	0	0.033	0.012	68.166	0.001	0.001	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.856	0.920	69.365	0.093	0.093	0.000	0.000	0.000	0.000
334	B	339	ARG	1	0.862	0.935	73.375	0.075	0.075	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.022	0.006	72.094	0.002	0.002	0.000	0.000	0.000	0.000
336	B	341	ASP	-1	-0.807	-0.900	72.129	-0.088	-0.088	0.000	0.000	0.000	0.000
337	B	342	HIS	0	-0.047	-0.015	75.133	0.000	0.000	0.000	0.000	0.000	0.000
338	B	343	ILE	0	-0.042	-0.031	78.469	0.002	0.002	0.000	0.000	0.000	0.000
339	B	344	GLN	0	-0.002	0.007	75.189	0.003	0.003	0.000	0.000	0.000	0.000
340	B	345	ALA	0	0.087	0.056	78.702	0.002	0.002	0.000	0.000	0.000	0.000
341	B	346	GLN	0	-0.032	-0.008	80.250	0.002	0.002	0.000	0.000	0.000	0.000
342	B	347	ILE	0	-0.008	0.002	81.068	0.002	0.002	0.000	0.000	0.000	0.000
343	B	348	GLU	-1	-0.895	-0.956	78.206	-0.077	-0.077	0.000	0.000	0.000	0.000
344	B	349	SER	0	-0.029	-0.014	82.565	0.002	0.002	0.000	0.000	0.000	0.000
345	B	350	LEU	0	-0.022	0.014	85.290	0.002	0.002	0.000	0.000	0.000	0.000
346	B	351	GLU	-1	-0.900	-0.952	84.793	-0.062	-0.062	0.000	0.000	0.000	0.000
347	B	352	SER	0	-0.024	-0.028	85.381	0.001	0.001	0.000	0.000	0.000	0.000
348	B	353	THR	0	-0.075	-0.040	87.306	0.001	0.001	0.000	0.000	0.000	0.000
349	B	354	PHE	0	-0.073	-0.044	90.453	0.002	0.002	0.000	0.000	0.000	0.000
350	B	355	ASN	0	-0.122	-0.062	89.095	0.002	0.002	0.000	0.000	0.000	0.000

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