FMO DATABASE

FMODB ID: 5NJMZ

Calculation Name: 3BA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BA1

Chain ID: A

ChEMBL ID:

UniProt ID: Q65CJ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4277429.036648
FMO2-HF: Nuclear repulsion	4158500.552372
FMO2-HF: Total energy	-118928.484275
FMO2-MP2: Total energy	-119276.232962

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
46.914	48.675	-0.022	-0.822	-0.917	0.006

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.987

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	4	ILE	0	0.021	0.006	3.799	-1.533	0.228	-0.022	-0.822	-0.917	0.006
4	A	5	GLY	0	0.032	0.031	6.493	-1.572	-1.572	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.003	0.003	8.916	-1.329	-1.329	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.009	-0.002	12.469	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.001	0.011	15.512	-0.495	-0.495	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.008	-0.002	18.582	0.071	0.071	0.000	0.000	0.000	0.000
9	A	10	CYS	0	-0.027	-0.018	21.627	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.020	0.014	23.640	0.336	0.336	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.021	0.005	22.582	-0.429	-0.429	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.021	0.000	24.160	-0.344	-0.344	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.056	0.031	23.357	0.440	0.440	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.047	-0.048	22.626	0.419	0.419	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.025	0.005	19.478	0.462	0.462	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.840	-0.893	18.877	14.490	14.490	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.018	-0.021	17.680	0.748	0.748	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.811	-0.887	17.252	15.493	15.493	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.009	-0.015	14.729	0.939	0.939	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.902	-0.961	13.067	20.258	20.258	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.794	0.893	12.629	-14.066	-14.066	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.760	0.881	11.225	-16.147	-16.147	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.029	-0.005	8.562	1.741	1.741	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.948	0.974	6.853	-32.303	-32.303	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.019	0.006	9.090	-0.821	-0.821	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.023	-0.017	10.092	0.067	0.067	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.866	0.908	14.912	-16.636	-16.636	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.066	0.038	18.667	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.024	0.004	20.218	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.073	-0.033	20.666	-0.271	-0.271	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.018	-0.003	18.238	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.023	0.018	22.253	-0.411	-0.411	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.023	0.001	23.660	-0.479	-0.479	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.005	-0.004	21.911	0.210	0.210	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.832	0.882	21.255	-11.142	-11.142	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.903	-0.946	21.392	14.293	14.293	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.001	0.000	15.221	0.912	0.912	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.013	-0.024	16.820	0.950	0.950	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.007	0.005	16.722	0.598	0.598	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.039	-0.020	15.341	0.940	0.940	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.037	-0.025	11.215	3.137	3.137	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.052	0.040	12.357	0.884	0.884	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.933	-0.982	10.029	21.907	21.907	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.049	-0.023	7.774	3.139	3.139	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.074	-0.030	8.451	0.993	0.993	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.889	0.938	5.644	-27.843	-27.843	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.002	0.003	11.139	-0.978	-0.978	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.025	0.025	13.869	0.405	0.405	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.012	0.007	16.923	-0.339	-0.339	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.032	0.009	19.311	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.071	0.016	22.925	0.064	0.064	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.006	0.005	26.405	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.062	-0.032	28.898	-0.129	-0.129	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.011	-0.011	25.371	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.035	0.018	24.309	0.227	0.227	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.008	-0.009	21.610	0.457	0.457	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.837	-0.905	23.536	10.790	10.790	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.056	0.002	24.351	0.426	0.426	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.807	-0.865	24.476	11.149	11.149	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.017	-0.014	19.873	0.498	0.498	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.030	-0.029	20.022	0.695	0.695	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.860	-0.916	19.647	12.257	12.257	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.064	-0.021	19.918	0.351	0.351	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.066	-0.028	14.992	0.918	0.918	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.036	0.024	14.975	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.866	0.941	10.634	-22.134	-22.134	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.021	-0.001	12.367	0.896	0.896	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.794	-0.882	10.561	21.498	21.498	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.051	-0.027	14.079	-0.911	-0.911	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.021	0.017	16.339	0.549	0.549	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.017	-0.016	18.520	-0.239	-0.239	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.011	-0.008	20.108	0.258	0.258	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.002	-0.025	23.470	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.058	-0.055	25.117	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.047	0.048	27.826	0.172	0.172	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.030	-0.014	30.373	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.057	0.014	25.994	0.312	0.312	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.842	-0.904	29.394	9.181	9.181	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.878	0.946	28.095	-9.475	-9.475	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.013	-0.011	24.213	0.403	0.403	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.831	-0.909	26.171	9.775	9.775	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.005	-0.019	26.080	0.319	0.319	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.006	0.010	26.878	0.136	0.136	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.856	0.941	24.277	-11.165	-11.165	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.084	-0.051	22.597	0.510	0.510	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.971	-0.980	22.726	10.747	10.747	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.859	-0.930	24.675	10.899	10.899	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.866	0.933	20.433	-12.582	-12.582	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.026	-0.004	20.030	0.620	0.620	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.050	-0.014	17.886	0.657	0.657	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.885	0.938	18.112	-13.722	-13.722	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.082	0.029	19.725	0.312	0.312	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.021	0.018	20.460	-0.115	-0.115	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.002	-0.002	22.915	0.192	0.192	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.025	-0.026	25.326	0.224	0.224	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.005	0.016	27.596	-0.342	-0.342	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.815	-0.904	30.647	8.824	8.824	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.023	-0.035	28.915	-0.204	-0.204	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.032	0.004	31.356	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.065	-0.035	34.059	-0.142	-0.142	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.837	-0.920	37.233	7.489	7.489	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.764	-0.814	36.142	8.095	8.095	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.024	-0.014	36.564	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.018	-0.013	39.277	-0.187	-0.187	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.841	-0.923	41.765	6.951	6.951	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.024	0.007	40.275	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.014	0.005	43.204	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.004	-0.001	45.432	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.008	0.002	46.515	-0.148	-0.148	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.014	-0.008	44.121	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.004	0.015	48.151	-0.155	-0.155	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.028	-0.017	50.998	-0.170	-0.170	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.018	-0.012	49.998	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.052	0.033	51.024	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.029	-0.012	53.574	-0.140	-0.140	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.914	0.951	55.746	-5.426	-5.426	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.795	0.878	55.661	-5.487	-5.487	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.048	0.036	52.005	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	120	CYS	0	0.001	-0.006	49.690	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.851	-0.923	52.717	5.715	5.715	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.033	-0.021	56.024	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.811	-0.869	52.966	5.880	5.880	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.938	0.951	50.988	-6.092	-6.092	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.089	-0.058	55.773	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.017	0.009	58.027	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.804	0.881	50.944	-6.059	-6.059	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.935	0.987	57.549	-5.289	-5.289	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.049	-0.025	59.782	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.029	-0.001	62.456	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.003	0.001	62.760	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.873	0.943	64.892	-4.891	-4.891	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.044	-0.021	67.274	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.045	0.031	68.637	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.887	-0.919	66.808	4.710	4.710	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.026	-0.017	59.634	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.853	0.922	60.984	-5.159	-5.159	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.019	0.002	64.116	0.062	0.062	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.027	-0.007	60.148	0.021	0.021	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.002	-0.002	59.669	-0.100	-0.100	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.915	0.964	59.677	-4.827	-4.827	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.076	0.042	52.657	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.051	0.013	57.941	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.007	0.002	58.982	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.804	0.899	57.926	-5.166	-5.166	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.887	0.936	57.745	-5.034	-5.034	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.022	0.007	51.351	0.033	0.033	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.044	0.028	52.755	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.034	-0.018	46.519	0.079	0.079	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.029	0.015	45.470	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.019	0.012	43.718	0.172	0.172	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.017	-0.005	44.522	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.029	-0.014	40.552	0.018	0.018	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.928	0.949	34.569	-8.517	-8.517	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.070	0.037	36.535	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.023	0.010	40.624	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.037	-0.020	43.422	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.072	0.045	42.001	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.009	-0.009	43.868	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	-0.007	46.157	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.882	-0.940	45.613	6.532	6.532	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.792	0.900	42.253	-7.088	-7.088	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.003	-0.008	49.107	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.832	-0.914	51.891	5.727	5.727	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.036	0.001	52.436	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.111	-0.058	51.235	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.877	-0.943	56.160	5.094	5.094	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.104	-0.043	55.040	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.000	0.002	56.206	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.001	0.016	51.398	0.040	0.040	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.020	0.002	53.862	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.016	0.022	48.767	0.145	0.145	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.033	0.040	47.251	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.022	-0.036	46.106	0.228	0.228	0.000	0.000	0.000	0.000
174	A	175	ARG	1	1.002	1.017	42.869	-6.908	-6.908	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.006	0.005	47.110	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.960	0.983	48.554	-5.442	-5.442	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.899	0.962	43.397	-6.724	-6.724	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.016	-0.035	48.648	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.003	-0.015	47.277	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.043	0.060	49.737	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.006	-0.013	51.606	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.074	-0.045	49.159	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.003	0.002	54.420	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.093	-0.062	50.444	0.028	0.028	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.066	0.034	53.648	-0.089	-0.089	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.019	0.002	53.015	0.121	0.121	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.012	-0.007	53.428	0.079	0.079	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.070	0.019	49.376	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.088	0.053	52.613	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.961	-0.984	55.878	5.166	5.166	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.006	0.007	51.448	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.017	0.003	54.357	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.003	-0.006	55.863	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.155	-0.075	58.483	-0.176	-0.176	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.036	-0.032	55.350	0.051	0.051	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.846	-0.897	57.374	5.100	5.100	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.032	-0.025	51.839	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.031	0.026	50.426	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.015	-0.001	45.664	0.061	0.061	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.002	0.005	42.875	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.005	0.007	41.983	0.126	0.126	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.068	-0.037	40.665	0.051	0.051	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.032	-0.001	35.829	0.077	0.077	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.029	0.038	35.906	-0.199	-0.199	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.024	-0.016	36.005	0.193	0.193	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.078	0.028	36.981	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.915	-0.957	40.100	7.250	7.250	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.096	-0.049	40.582	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.006	-0.005	40.493	0.048	0.048	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.088	-0.063	42.654	-0.224	-0.224	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.054	-0.018	45.061	-0.149	-0.149	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.074	-0.035	47.092	-0.158	-0.158	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.122	0.059	48.967	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.951	0.960	51.251	-5.432	-5.432	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.940	-0.961	54.593	5.329	5.329	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.021	-0.017	51.601	-0.072	-0.072	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.034	-0.021	51.322	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.826	-0.914	55.054	5.210	5.210	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.082	-0.032	57.446	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.041	-0.007	53.514	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.044	0.030	57.525	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.022	-0.002	59.299	0.051	0.051	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.844	0.912	61.401	-4.836	-4.836	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.043	0.051	57.785	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.072	-0.039	52.535	0.024	0.024	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.034	0.025	48.457	0.018	0.018	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.015	-0.009	46.201	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.014	-0.005	42.689	0.079	0.079	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.028	0.011	40.722	0.044	0.044	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.024	0.035	39.361	0.176	0.176	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.879	0.910	32.128	-8.511	-8.511	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.075	0.058	38.831	-0.191	-0.191	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.056	0.017	37.956	-0.177	-0.177	0.000	0.000	0.000	0.000
234	A	235	HIS	0	-0.055	-0.028	39.494	-0.109	-0.109	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.062	-0.043	43.044	-0.176	-0.176	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.828	-0.899	45.164	6.381	6.381	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.826	-0.915	44.119	6.851	6.851	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.016	-0.023	46.929	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.826	-0.914	50.044	5.538	5.538	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.019	-0.004	48.209	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.011	-0.008	49.633	-0.104	-0.104	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.031	-0.010	52.308	-0.130	-0.130	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.036	0.013	55.048	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.036	-0.015	51.979	-0.088	-0.088	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.071	-0.041	55.416	-0.088	-0.088	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.929	-0.976	57.901	5.111	5.111	0.000	0.000	0.000	0.000
247	A	248	GLY	0	-0.033	0.003	59.934	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.777	0.878	57.334	-5.377	-5.377	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.015	0.004	53.263	0.015	0.015	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.001	0.009	57.833	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.019	-0.029	55.267	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.015	0.009	49.977	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.009	-0.003	48.636	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.057	-0.033	44.992	0.039	0.039	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.726	-0.864	39.049	7.793	7.793	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.032	0.009	38.228	0.186	0.186	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.006	-0.013	39.592	-0.244	-0.244	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.899	-0.944	39.362	7.245	7.245	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.901	0.951	38.279	-7.271	-7.271	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.785	-0.846	35.664	8.369	8.369	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.047	-0.041	34.884	0.221	0.221	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.923	-0.970	37.816	7.501	7.501	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.016	-0.012	40.879	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.011	-0.005	43.962	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.850	-0.929	46.951	6.452	6.452	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.888	0.957	49.247	-5.598	-5.598	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.018	-0.008	47.706	-0.126	-0.126	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.005	-0.001	45.581	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.048	-0.012	51.257	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.062	-0.020	53.667	-0.138	-0.138	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.704	-0.826	54.248	5.360	5.360	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.088	-0.054	55.972	0.056	0.056	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.027	0.016	50.606	0.034	0.034	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.047	-0.023	47.231	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.004	0.002	45.660	0.048	0.048	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.033	-0.018	41.743	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	278	PRO	0	0.005	0.000	38.025	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	HIS	0	-0.092	-0.050	34.899	0.266	0.266	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.042	-0.045	35.587	0.263	0.263	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.004	0.004	37.301	0.024	0.024	0.000	0.000	0.000	0.000
281	A	282	SER	0	0.009	-0.013	32.120	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.065	-0.031	33.238	0.280	0.280	0.000	0.000	0.000	0.000
283	A	284	THR	0	0.014	-0.018	34.070	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.000	-0.010	31.469	0.303	0.303	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.910	-0.960	31.053	8.714	8.714	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.003	-0.030	30.989	0.343	0.343	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.897	0.941	28.523	-9.258	-9.258	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.896	0.965	25.043	-10.908	-10.908	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.021	0.013	25.720	0.463	0.463	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.043	-0.008	25.825	0.204	0.204	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.010	-0.004	22.652	0.425	0.425	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.743	-0.856	21.438	12.903	12.903	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.006	0.018	21.096	0.467	0.467	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.027	-0.006	18.913	0.362	0.362	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.008	0.000	16.024	0.695	0.695	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.035	0.015	16.583	0.704	0.704	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.035	-0.044	17.844	0.194	0.194	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.013	0.011	13.865	0.412	0.412	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.840	-0.925	12.795	18.655	18.655	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.062	-0.008	13.466	0.527	0.527	0.000	0.000	0.000	0.000
301	A	302	HIS	0	0.010	-0.018	12.313	-0.604	-0.604	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.037	-0.018	9.227	0.580	0.580	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.081	-0.043	9.968	1.062	1.062	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.025	-0.012	12.210	-0.483	-0.483	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.882	0.953	14.860	-16.090	-16.090	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.001	-0.014	17.711	0.093	0.093	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.021	-0.002	17.476	0.058	0.058	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.019	-0.006	20.791	-0.472	-0.472	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.037	-0.031	23.244	-0.374	-0.374	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.031	-0.017	22.962	0.090	0.090	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.036	-0.016	24.408	-0.427	-0.427	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.008	0.017	22.236	-0.319	-0.319	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)