FMO DATABASE

FMODB ID: LJ989

Calculation Name: 2HI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HI1

Chain ID: A

ChEMBL ID:

UniProt ID: P58718

Base Structure: X-ray

Registration Date: 2023-06-19

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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4620131.873182
FMO2-HF: Nuclear repulsion	4498001.696062
FMO2-HF: Total energy	-122130.17712
FMO2-MP2: Total energy	-122487.763036

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.
-0.34599999999999	0.91900000000001	0.003	-0.557	-0.711	0.002

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 : -0.965 / q_NPA : -0.995

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	LYS	1	0.907	0.963	3.616	-48.472	-47.207	0.003	-0.557	-0.711	0.002
4	A	5	THR	0	0.037	0.017	6.630	-1.661	-1.661	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.039	-0.003	9.622	-0.606	-0.606	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.005	0.002	13.096	-0.541	-0.541	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.007	-0.006	15.769	-0.325	-0.325	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.002	0.001	19.259	-0.321	-0.321	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.017	0.015	22.219	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.017	0.009	25.518	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.841	-0.959	27.902	8.728	8.728	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.013	0.006	30.974	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.039	0.017	32.071	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.001	-0.009	33.870	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.005	0.000	31.554	0.078	0.078	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.001	0.011	28.509	0.250	0.250	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.016	0.005	27.797	0.378	0.378	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.818	-0.918	28.003	9.437	9.437	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.032	-0.019	27.349	0.192	0.192	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.018	0.011	22.546	0.388	0.388	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.013	-0.004	24.007	0.403	0.403	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.960	0.971	25.129	-9.480	-9.480	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.013	0.030	23.239	0.148	0.148	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.016	-0.033	19.349	0.478	0.478	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.091	-0.028	21.243	0.308	0.308	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.902	-0.949	22.599	12.674	12.674	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.854	-0.929	20.490	14.688	14.688	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.067	-0.033	16.473	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.089	-0.052	16.061	1.145	1.145	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.062	0.034	17.473	0.544	0.544	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.024	-0.007	16.348	0.490	0.490	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.020	0.008	13.031	1.423	1.423	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.003	-0.015	8.730	-1.162	-1.162	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.002	-0.001	11.272	0.152	0.152	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.001	-0.001	13.688	-0.403	-0.403	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.000	0.010	16.247	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.005	0.003	17.445	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.031	-0.026	21.203	-0.259	-0.259	0.000	0.000	0.000	0.000
39	A	40	CYM	-1	-0.800	-0.762	24.941	9.854	9.854	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.050	0.008	25.377	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.008	-0.008	27.563	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.019	-0.096	30.516	-0.357	-0.357	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.010	-0.011	25.317	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.955	0.979	28.933	-10.188	-10.188	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.878	0.963	31.566	-8.379	-8.379	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.011	-0.019	31.468	-0.226	-0.226	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.020	0.010	28.474	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.012	0.001	32.934	-0.150	-0.150	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.876	0.948	36.237	-8.075	-8.075	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.003	0.014	35.856	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.060	-0.014	33.693	0.051	0.051	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.048	-0.025	29.230	0.111	0.111	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.026	0.019	28.360	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.002	-0.019	29.550	0.100	0.100	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.032	-0.012	23.865	0.319	0.319	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.842	-0.904	23.908	12.088	12.088	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.042	-0.017	23.357	0.546	0.546	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.892	0.939	19.476	-14.139	-14.139	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.008	-0.002	21.343	0.431	0.431	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.036	-0.014	15.587	0.266	0.266	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.922	-0.962	19.369	11.795	11.795	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.782	0.873	14.861	-15.131	-15.131	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.075	0.034	10.518	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.005	-0.003	10.642	0.485	0.485	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.827	-0.903	11.589	15.208	15.208	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.001	0.014	12.921	-0.818	-0.818	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.841	0.925	13.123	-17.425	-17.425	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.016	-0.004	9.671	-0.939	-0.939	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.061	0.024	14.039	0.439	0.439	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.007	-0.005	16.728	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.009	-0.001	19.305	-0.442	-0.442	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.011	-0.003	19.134	-0.579	-0.579	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.020	-0.001	19.165	0.717	0.717	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.028	0.005	16.598	-0.608	-0.608	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.023	-0.016	19.088	0.162	0.162	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.001	-0.003	16.663	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.873	-0.956	20.681	10.501	10.501	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.853	-0.919	23.775	10.942	10.942	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.058	0.028	25.960	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.019	-0.014	29.609	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.009	-0.011	32.475	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.025	-0.001	35.419	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.027	0.010	33.698	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.989	-1.005	36.022	7.493	7.493	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.040	-0.015	39.322	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.075	-0.012	34.644	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.960	-0.987	38.803	6.993	6.993	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.000	-0.005	38.519	0.148	0.148	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.002	-0.011	38.359	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.926	0.972	39.846	-7.150	-7.150	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.014	0.014	39.464	0.242	0.242	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.023	0.006	38.392	-0.179	-0.179	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.072	0.032	37.634	0.218	0.218	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.053	0.022	36.083	0.309	0.309	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.021	0.014	33.816	0.255	0.255	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.051	0.018	32.676	0.303	0.303	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.841	-0.907	32.347	9.249	9.249	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.011	0.014	27.941	0.223	0.223	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.007	0.000	28.234	0.410	0.410	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.012	-0.019	27.353	0.406	0.406	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.784	0.865	26.884	-9.339	-9.339	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.024	0.015	23.771	0.445	0.445	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.003	0.000	22.302	0.625	0.625	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.938	0.972	22.120	-10.389	-10.389	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.916	0.952	19.909	-12.335	-12.335	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.009	-0.008	18.110	0.622	0.622	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.050	-0.020	17.111	0.705	0.705	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.889	-0.946	17.778	12.641	12.641	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.039	-0.029	14.291	0.394	0.394	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.003	0.007	13.207	1.034	1.034	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.040	-0.004	13.312	0.795	0.795	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.850	0.926	13.612	-15.741	-15.741	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.000	0.009	9.847	0.697	0.697	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.898	-0.956	8.487	20.938	20.938	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.065	-0.041	9.644	0.885	0.885	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.027	0.004	7.096	0.618	0.618	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.030	-0.002	10.277	-0.679	-0.679	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.000	0.005	13.690	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.055	0.042	16.956	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.071	-0.034	19.718	-0.337	-0.337	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.042	0.036	22.956	-0.186	-0.186	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.000	0.005	25.924	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.018	-0.007	28.432	-0.089	-0.089	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.041	0.019	31.188	-0.216	-0.216	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.958	0.978	34.811	-7.875	-7.875	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.914	-0.961	35.944	7.199	7.199	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.049	0.022	36.125	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.029	-0.022	31.223	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.046	-0.043	35.275	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.008	0.011	38.378	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.067	-0.029	35.636	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.001	0.018	37.269	0.029	0.029	0.000	0.000	0.000	0.000
133	A	134	HIS	1	0.758	0.868	32.663	-8.818	-8.818	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.031	0.000	35.060	0.072	0.072	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.048	0.024	30.820	0.088	0.088	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.001	0.009	33.328	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.052	0.017	32.954	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.007	0.001	25.173	0.042	0.042	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.071	0.031	26.558	0.370	0.370	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.847	-0.921	27.234	9.723	9.723	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.034	-0.014	27.081	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.005	-0.011	21.725	0.196	0.196	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.008	0.010	24.085	0.357	0.357	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.033	-0.022	26.094	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.063	-0.034	23.961	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.040	0.002	20.973	0.436	0.436	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.023	-0.009	22.896	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.005	0.003	23.165	0.251	0.251	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.940	0.955	25.509	-9.890	-9.890	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.907	-0.947	26.775	10.114	10.114	0.000	0.000	0.000	0.000
151	A	152	TYR	0	0.022	0.005	25.432	0.422	0.422	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.015	-0.004	25.911	-0.547	-0.547	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.042	0.005	25.947	0.373	0.373	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.018	-0.006	22.949	-0.299	-0.299	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.030	-0.015	25.410	0.158	0.158	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.029	-0.004	18.392	-0.229	-0.229	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.023	0.018	23.923	0.049	0.049	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.939	-0.978	22.201	14.319	14.319	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.959	0.963	23.956	-10.748	-10.748	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.018	0.014	27.424	-0.292	-0.292	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.870	0.978	21.464	-13.831	-13.831	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.028	0.024	26.586	-0.366	-0.366	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.004	0.006	25.482	0.356	0.356	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.041	-0.015	28.404	-0.541	-0.541	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.005	0.013	31.071	0.182	0.182	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.035	-0.026	33.483	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.021	-0.005	31.731	0.054	0.054	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.002	0.002	32.830	-0.315	-0.315	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.010	0.016	37.483	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.008	-0.004	40.348	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.091	0.038	42.791	0.072	0.072	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.996	0.996	44.455	-6.211	-6.211	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.970	0.992	42.527	-7.147	-7.147	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.040	0.000	38.543	0.037	0.037	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.002	-0.003	41.941	0.077	0.077	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.914	-0.948	44.655	6.538	6.538	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.159	-0.084	40.955	0.047	0.047	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.016	0.017	38.525	0.223	0.223	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.007	-0.011	38.481	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.068	0.032	38.052	0.110	0.110	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.059	0.034	35.776	0.219	0.219	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.795	0.921	30.037	-9.498	-9.498	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.037	0.012	32.969	0.323	0.323	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.871	-0.946	32.645	9.134	9.134	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.058	-0.032	28.900	0.408	0.408	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.039	-0.022	28.310	0.453	0.453	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.022	0.016	27.939	0.432	0.432	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.041	0.021	26.770	0.402	0.402	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.043	-0.019	23.570	0.650	0.650	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.001	-0.007	23.059	0.677	0.677	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.858	-0.938	23.188	13.634	13.634	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.014	-0.012	19.174	0.734	0.734	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.029	-0.020	18.717	1.109	1.109	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.013	-0.005	18.234	0.931	0.931	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.946	0.989	17.821	-13.325	-13.325	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.825	0.921	10.885	-21.681	-21.681	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.076	-0.035	13.438	1.759	1.759	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.014	0.012	15.024	0.145	0.145	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.015	-0.007	15.543	-0.352	-0.352	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.007	-0.009	18.353	-0.327	-0.327	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.909	0.938	19.666	-11.743	-11.743	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.019	0.014	21.843	-0.398	-0.398	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.902	0.967	24.309	-12.172	-12.172	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.000	0.002	25.484	0.102	0.102	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.026	0.022	29.230	-0.346	-0.346	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.006	-0.003	32.335	0.188	0.188	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.000	0.006	34.607	-0.248	-0.248	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.036	0.008	37.176	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.049	-0.039	40.294	0.165	0.165	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.085	-0.081	42.303	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.031	0.011	44.723	0.149	0.149	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.016	-0.002	45.522	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.043	-0.013	42.838	0.040	0.040	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.029	0.004	44.653	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.920	-0.958	48.397	6.033	6.033	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.059	-0.044	51.890	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.005	0.011	50.312	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.028	-0.007	50.329	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.017	-0.008	43.441	0.048	0.048	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.059	0.028	46.945	-0.155	-0.155	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.843	-0.916	47.266	6.656	6.656	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.837	-0.920	43.252	6.980	6.980	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.738	-0.847	42.585	7.422	7.422	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.030	-0.023	42.961	0.124	0.124	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.899	0.947	45.019	-6.723	-6.723	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.072	-0.037	39.877	0.065	0.065	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.007	-0.014	38.264	0.200	0.200	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.026	0.021	38.492	0.220	0.220	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.032	-0.015	39.545	0.161	0.161	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.056	0.038	35.218	0.125	0.125	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.036	-0.019	34.907	0.293	0.293	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.043	-0.030	35.169	0.159	0.159	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.868	-0.937	33.987	9.344	9.344	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.032	0.009	31.026	0.227	0.227	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.863	0.937	31.289	-9.230	-9.230	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.064	-0.015	32.799	0.159	0.159	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.868	0.943	29.127	-9.807	-9.807	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.032	-0.012	28.692	0.416	0.416	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.063	-0.014	25.990	0.273	0.273	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.881	-0.929	27.937	10.219	10.219	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.004	-0.002	29.565	0.176	0.176	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.066	-0.064	31.375	-0.451	-0.451	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.052	0.023	34.936	0.134	0.134	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.029	-0.013	37.789	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.046	-0.023	36.568	-0.135	-0.135	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.053	0.027	39.633	0.011	0.011	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.002	-0.007	39.471	0.167	0.167	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.936	-0.971	39.598	7.506	7.506	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.003	0.011	40.362	0.053	0.053	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.012	0.002	34.814	0.205	0.205	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.024	-0.011	33.138	0.304	0.304	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.001	0.018	34.135	0.266	0.266	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.074	0.025	35.385	0.316	0.316	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.041	-0.014	30.339	0.209	0.209	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.021	0.006	30.597	0.307	0.307	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.994	-1.010	31.309	9.005	9.005	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.008	0.005	29.660	0.015	0.015	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.035	-0.032	30.281	0.117	0.117	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.082	-0.046	29.591	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.817	-0.898	24.161	13.020	13.020	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.064	-0.030	23.678	0.380	0.380	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.004	0.012	27.399	-0.282	-0.282	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.000	-0.007	29.847	0.227	0.227	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.017	0.015	31.681	-0.335	-0.335	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.014	-0.007	34.064	0.091	0.091	0.000	0.000	0.000	0.000
266	A	267	TYR	0	0.020	-0.002	36.842	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.038	0.001	34.333	0.188	0.188	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.864	-0.945	35.926	8.198	8.198	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.028	0.001	37.265	0.258	0.258	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.054	0.024	33.609	0.069	0.069	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.024	-0.032	31.883	0.144	0.144	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.028	-0.003	34.789	0.024	0.024	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.012	0.001	34.505	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.009	-0.022	28.905	0.107	0.107	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.897	0.948	32.904	-9.087	-9.087	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.015	0.018	34.910	-0.072	-0.072	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.028	-0.007	32.646	-0.095	-0.095	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.018	0.017	32.744	0.038	0.038	0.000	0.000	0.000	0.000
279	A	280	PHE	0	-0.047	-0.050	27.265	0.090	0.090	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.008	0.039	27.959	0.420	0.420	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.864	-0.939	25.489	12.334	12.334	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.012	-0.018	27.607	0.155	0.155	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.041	-0.020	22.833	-0.062	-0.062	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.051	-0.032	25.299	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.028	0.013	19.726	0.387	0.387	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.038	-0.004	22.311	-0.728	-0.728	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.012	0.008	21.360	0.645	0.645	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.059	0.005	21.116	-0.642	-0.642	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.008	0.012	19.889	-0.419	-0.419	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.010	-0.002	17.040	0.477	0.477	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.027	-0.007	14.413	1.017	1.017	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.018	0.012	14.563	-1.024	-1.024	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.900	0.920	16.581	-12.219	-12.219	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.047	-0.037	18.676	-0.443	-0.443	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.026	-0.012	21.310	-0.279	-0.279	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.052	0.011	24.560	0.126	0.126	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.922	-0.963	27.393	9.780	9.780	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.006	0.028	29.237	-0.560	-0.560	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.037	0.005	31.704	0.169	0.169	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.055	-0.039	32.643	0.108	0.108	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.028	0.020	34.177	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	303	PHE	0	0.013	-0.005	35.574	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.888	-0.930	39.040	7.660	7.660	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.038	-0.025	36.964	-0.127	-0.127	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.000	0.030	36.378	0.128	0.128	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.009	-0.030	34.635	-0.400	-0.400	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.045	-0.028	37.459	-0.200	-0.200	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.001	0.000	35.906	-0.109	-0.109	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.880	0.922	36.654	-7.637	-7.637	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.016	0.010	33.661	0.025	0.025	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.956	0.978	32.303	-8.931	-8.931	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.038	0.016	27.399	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.870	-0.935	26.830	10.915	10.915	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.049	0.016	25.997	0.484	0.484	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.016	0.005	22.576	0.257	0.257	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.088	0.035	22.375	0.713	0.713	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.006	0.020	21.083	0.952	0.952	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.054	-0.035	20.857	0.784	0.784	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.017	0.014	17.342	0.691	0.691	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.990	0.985	16.620	-13.900	-13.900	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.042	0.000	16.040	1.239	1.239	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.018	0.000	15.526	0.847	0.847	0.000	0.000	0.000	0.000
323	A	324	MET	0	-0.018	-0.017	12.205	1.715	1.715	0.000	0.000	0.000	0.000
324	A	325	GLN	0	-0.060	-0.016	11.386	1.863	1.863	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.026	0.019	12.298	1.185	1.185	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.002	0.012	9.309	1.722	1.722	0.000	0.000	0.000	0.000

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