FMO DATABASE

FMODB ID: K23K3

Calculation Name: 3BEW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BEW

Chain ID: A

ChEMBL ID:

UniProt ID: P21611

Base Structure: X-ray

Registration Date: 2023-09-26

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3439090.585569
FMO2-HF: Nuclear repulsion	3330619.035752
FMO2-HF: Total energy	-108471.549816
FMO2-MP2: Total energy	-108788.885414

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(A:1:GLU)

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

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.
-14.144	-17.089	20.785	-8.098	-9.741	0.089

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.836 / q_NPA : -0.912

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	A	3	HIS	1	0.774	0.850	1.712	-93.499	-93.864	15.274	-7.898	-7.011	0.089
4	A	4	THR	0	-0.026	-0.009	6.023	-6.524	-6.524	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.021	0.013	9.763	0.226	0.226	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.771	0.850	12.854	-23.749	-23.749	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.001	-0.018	16.101	0.404	0.404	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.020	-0.015	17.652	-0.381	-0.381	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.855	0.913	21.667	-13.882	-13.882	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.049	-0.038	25.467	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.009	0.014	28.510	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.000	0.004	31.413	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.063	-0.052	34.924	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.893	-0.923	37.303	8.034	8.034	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.031	0.006	34.950	0.146	0.146	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.083	0.046	34.336	0.259	0.259	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.028	-0.049	37.869	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.005	0.011	37.815	0.127	0.127	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.019	0.008	32.171	0.199	0.199	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.043	-0.014	31.089	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.024	0.002	33.007	0.199	0.199	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.005	-0.001	28.641	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.004	-0.004	25.775	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.823	-0.913	23.349	13.468	13.468	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.004	0.000	20.801	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.046	0.023	18.381	0.192	0.192	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.041	-0.033	14.120	-0.266	-0.266	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.051	0.011	9.290	-0.415	-0.415	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.783	-0.877	6.477	46.001	46.001	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.019	-0.002	8.653	0.788	0.788	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.781	-0.872	10.437	23.282	23.282	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.050	-0.030	13.010	-0.356	-0.356	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.024	0.016	14.715	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.029	0.008	16.814	-0.980	-0.980	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.050	0.007	20.188	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.004	-0.006	23.433	-0.359	-0.359	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.028	0.000	26.970	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.039	0.012	29.924	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.052	-0.022	33.225	-0.300	-0.300	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.005	-0.007	30.796	-0.176	-0.176	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.786	0.878	32.473	-9.131	-9.131	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.859	0.906	29.934	-10.305	-10.305	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.027	-0.002	25.149	0.214	0.214	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.062	-0.032	24.939	-0.305	-0.305	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.047	0.027	21.226	0.474	0.474	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.849	0.917	19.209	-14.530	-14.530	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.049	0.026	14.851	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.887	-0.951	18.025	14.415	14.415	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.056	0.045	12.500	-0.646	-0.646	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.034	-0.003	16.421	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.020	0.005	17.622	-0.716	-0.716	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.012	0.001	19.188	-0.654	-0.654	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.069	-0.030	16.931	-0.612	-0.612	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.050	-0.041	19.705	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.770	-0.888	22.227	11.441	11.441	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.039	-0.033	26.048	0.240	0.240	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.007	0.004	26.902	0.076	0.076	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.001	-0.014	19.962	0.284	0.284	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.073	0.020	20.774	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.809	-0.871	26.495	9.834	9.834	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.892	0.960	26.052	-11.574	-11.574	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.764	-0.863	21.636	14.152	14.152	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.033	-0.030	26.143	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.023	-0.011	29.307	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.005	0.006	25.925	-0.258	-0.258	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.007	0.000	25.560	-0.156	-0.156	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.005	0.009	28.761	-0.466	-0.466	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.014	0.013	32.079	-0.308	-0.308	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.011	-0.010	27.620	-0.250	-0.250	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.740	-0.826	30.638	9.078	9.078	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.002	-0.007	32.741	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.033	0.012	32.629	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.004	-0.017	29.895	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.816	0.903	33.883	-8.673	-8.673	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.905	-0.931	37.212	8.060	8.060	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.041	-0.040	32.833	-0.333	-0.333	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.001	0.006	35.481	-0.116	-0.116	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.752	-0.839	37.794	7.157	7.157	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.016	-0.012	39.219	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.003	-0.005	34.885	-0.144	-0.144	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.820	0.902	39.405	-7.349	-7.349	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.801	0.878	41.807	-7.201	-7.201	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.850	0.918	37.384	-8.483	-8.483	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.037	-0.038	37.469	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.064	-0.028	42.901	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.023	0.038	39.977	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.002	-0.016	45.356	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.005	0.017	45.569	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.031	0.013	43.761	0.098	0.098	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.030	-0.020	38.583	0.151	0.151	0.000	0.000	0.000	0.000
91	A	91	HIS	1	0.801	0.880	37.495	-8.183	-8.183	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.007	-0.003	31.968	0.108	0.108	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.008	0.014	31.101	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.028	-0.016	27.059	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.013	0.003	25.999	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.034	0.001	18.610	0.526	0.526	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.005	-0.010	20.775	-0.588	-0.588	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.027	0.010	16.657	0.557	0.557	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.037	-0.010	13.374	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.747	-0.837	9.386	26.790	26.790	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.045	-0.012	4.983	-3.013	-3.013	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.018	0.006	5.593	4.051	4.051	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.890	-0.957	1.882	35.025	34.538	5.562	-2.921	-2.153	0.004
104	A	104	ASP	-1	-0.826	-0.886	2.663	27.507	25.414	-0.051	2.721	-0.577	-0.004
105	A	105	GLY	0	-0.027	-0.010	5.278	-1.923	-1.923	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.096	-0.074	6.667	-2.119	-2.119	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.019	-0.013	8.721	1.758	1.758	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.890	0.954	11.290	-21.673	-21.673	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.012	13.490	0.734	0.734	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.085	-0.056	13.327	-1.168	-1.168	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.054	0.029	19.147	0.496	0.496	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.006	-0.001	21.301	0.115	0.115	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.018	0.010	25.139	0.199	0.199	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.024	0.012	27.923	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.008	-0.034	29.810	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.797	-0.884	33.357	8.657	8.657	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.028	0.016	30.586	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.877	0.946	30.783	-9.116	-9.116	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.877	-0.934	26.794	11.786	11.786	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.028	-0.016	29.743	-0.437	-0.437	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.023	-0.027	28.916	-0.320	-0.320	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.038	0.020	24.606	0.439	0.439	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.024	-0.019	22.461	-0.462	-0.462	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.834	-0.900	22.988	12.992	12.992	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.886	0.907	16.368	-16.000	-16.000	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.025	-0.002	22.292	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.051	-0.039	22.875	-0.468	-0.468	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.034	0.002	24.684	-0.220	-0.220	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.006	0.002	26.397	-0.572	-0.572	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.001	0.002	27.325	0.372	0.372	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.030	0.004	27.510	-0.558	-0.558	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.016	-0.011	29.860	0.202	0.202	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	0.001	30.626	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.020	0.016	32.453	-0.158	-0.158	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.047	0.016	36.223	0.031	0.031	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.814	-0.893	38.607	8.143	8.143	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.001	0.008	34.108	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.000	0.002	35.797	0.123	0.123	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.011	-0.018	37.784	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.024	-0.004	33.220	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.848	0.937	32.363	-9.200	-9.200	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.882	0.916	34.813	-8.019	-8.019	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.997	1.005	36.248	-8.476	-8.476	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.011	-0.013	27.211	0.142	0.142	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.865	-0.896	33.220	8.681	8.681	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.950	-0.975	35.020	7.568	7.568	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.031	-0.008	35.651	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.027	0.012	33.138	0.091	0.091	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.032	-0.029	30.125	0.208	0.208	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.023	0.010	27.454	0.388	0.388	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.808	-0.874	26.040	11.649	11.649	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.027	0.019	25.448	0.363	0.363	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.037	-0.017	22.859	0.457	0.457	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.887	0.924	21.451	-11.432	-11.432	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.043	-0.020	20.555	0.341	0.341	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.018	-0.013	19.536	0.806	0.806	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.048	-0.039	17.988	0.881	0.881	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.872	-0.926	16.025	15.724	15.724	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.861	-0.913	15.972	13.462	13.462	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.020	-0.012	16.547	0.690	0.690	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.056	0.021	11.056	1.569	1.569	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.862	-0.911	12.180	16.967	16.967	0.000	0.000	0.000	0.000
163	A	164	TRP	0	-0.017	-0.019	13.513	0.962	0.962	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.019	0.007	8.752	0.426	0.426	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.929	0.970	7.417	-23.084	-23.084	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.792	0.886	10.108	-15.910	-15.910	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.008	-0.030	11.971	0.030	0.030	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.011	0.003	5.540	0.471	0.471	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.876	-0.914	8.846	28.512	28.512	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.068	-0.049	10.554	-0.751	-0.751	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.057	0.032	11.578	-1.686	-1.686	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.853	0.920	7.191	-26.756	-26.756	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.044	-0.018	8.197	3.180	3.180	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.840	-0.947	10.330	23.793	23.793	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.009	0.008	6.393	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.007	0.005	5.646	6.464	6.464	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.717	0.848	6.591	-26.127	-26.127	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.858	0.919	6.367	-36.022	-36.022	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.827	-0.893	11.755	19.205	19.205	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.939	0.952	15.044	-16.715	-16.715	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.008	0.011	16.617	-0.657	-0.657	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.836	-0.905	19.290	11.756	11.756	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.068	-0.032	21.513	-0.147	-0.147	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.857	0.920	23.976	-11.580	-11.580	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.015	0.002	27.369	0.226	0.226	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.050	-0.035	29.627	-0.231	-0.231	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.058	0.036	32.876	0.190	0.190	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.872	0.928	35.783	-8.423	-8.423	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.845	-0.921	38.440	7.567	7.567	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.004	-0.006	41.505	0.040	0.040	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.971	-0.992	44.693	6.959	6.959	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.045	0.029	43.452	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.101	-0.053	37.274	0.169	0.169	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.005	0.034	38.636	0.085	0.085	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.003	-0.016	33.948	0.123	0.123	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.031	-0.014	31.917	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.033	-0.025	29.592	0.321	0.321	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.046	-0.004	24.559	0.358	0.358	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.864	0.944	24.419	-11.638	-11.638	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.057	0.032	19.876	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.013	-0.029	21.272	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.079	0.049	19.406	0.046	0.046	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.061	-0.008	14.247	0.203	0.203	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.004	-0.012	8.577	1.312	1.312	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.048	0.016	7.178	-1.115	-1.115	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.896	0.945	9.746	-23.854	-23.854	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.012	-0.013	7.382	-2.626	-2.626	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.010	-0.002	10.679	0.249	0.249	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.005	0.016	13.738	-0.492	-0.492	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.010	0.002	16.465	-0.254	-0.254	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.029	-0.008	20.052	-0.405	-0.405	0.000	0.000	0.000	0.000
212	A	213	TRP	0	0.045	0.002	22.878	-0.208	-0.208	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.057	-0.018	24.653	0.083	0.083	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.860	0.933	28.386	-8.900	-8.900	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.827	-0.932	32.210	8.876	8.876	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.015	0.001	29.486	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.021	-0.009	28.350	0.469	0.469	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.006	-0.007	24.171	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.896	0.951	27.184	-10.075	-10.075	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.031	0.002	25.356	0.014	0.014	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.093	-0.050	26.161	0.098	0.098	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.873	-0.924	28.979	9.616	9.616	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.057	-0.021	26.588	-0.159	-0.159	0.000	0.000	0.000	0.000
224	A	225	GLN	0	0.015	0.016	27.137	-0.182	-0.182	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.019	-0.023	22.614	0.413	0.413	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.016	0.000	24.268	-0.393	-0.393	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.016	0.019	20.323	0.179	0.179	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.028	0.004	14.402	-0.195	-0.195	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.003	0.002	18.256	0.296	0.296	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.024	0.006	17.905	0.578	0.578	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.045	-0.027	18.915	-1.630	-1.630	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.030	-0.030	20.196	0.386	0.386	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.826	-0.891	19.551	15.857	15.857	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.025	0.027	16.247	0.392	0.392	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.048	-0.021	14.662	1.598	1.598	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.026	-0.027	12.568	-0.749	-0.749	0.000	0.000	0.000	0.000
237	A	238	HIS	0	-0.014	-0.017	17.065	-1.155	-1.155	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.030	-0.033	18.571	0.347	0.347	0.000	0.000	0.000	0.000
239	A	240	TRP	0	0.008	-0.011	20.818	-0.664	-0.664	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.025	0.015	22.531	0.196	0.196	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.004	0.000	25.405	-0.085	-0.085	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.016	0.009	28.828	0.264	0.264	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.824	-0.884	31.295	9.105	9.105	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.031	-0.018	35.111	0.106	0.106	0.000	0.000	0.000	0.000
245	A	246	GLN	0	0.003	-0.001	37.438	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.009	-0.002	40.592	0.128	0.128	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.043	0.028	41.991	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.788	-0.874	39.104	8.238	8.238	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.019	-0.002	36.499	0.225	0.225	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.929	-0.963	35.353	8.655	8.655	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.799	0.897	35.510	-7.933	-7.933	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.053	-0.025	31.806	0.197	0.197	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.030	-0.027	27.324	0.250	0.250	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.868	0.915	19.835	-15.104	-15.104	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.012	-0.001	17.852	0.258	0.258	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.833	-0.900	14.973	17.370	17.370	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.045	0.020	12.414	-0.356	-0.356	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.043	0.028	8.785	-0.671	-0.671	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.013	-0.030	10.707	-0.168	-0.168	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.074	-0.038	13.659	-1.852	-1.852	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.004	-0.005	15.038	0.469	0.469	0.000	0.000	0.000	0.000
262	A	264	GLN	0	-0.001	0.003	16.089	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.010	-0.001	18.231	0.039	0.039	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.015	0.028	19.404	-0.730	-0.730	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.032	-0.019	21.559	0.007	0.007	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.006	-0.001	22.171	-0.155	-0.155	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.069	0.026	27.450	-0.155	-0.155	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.051	0.032	30.987	0.212	0.212	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.911	0.965	32.177	-9.854	-9.854	0.000	0.000	0.000	0.000

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