FMO DATABASE

FMODB ID: ZVZ5N

Calculation Name: 3D8H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CXZ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2957903.386002
FMO2-HF: Nuclear repulsion	2866310.107976
FMO2-HF: Total energy	-91593.278025
FMO2-MP2: Total energy	-91860.167335

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:20:THR)

Summations of interaction energy for fragment #1(A:20:THR)

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.
-21.645	-14.118	7.399	-6.729	-8.197	-0.06

Interaction energy analysis for fragmet #1(A:20:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.025

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	22	LYS	1	0.938	0.962	3.831	-2.144	-0.153	-0.017	-1.093	-0.879	0.005
4	A	23	LEU	0	-0.008	0.013	6.630	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.007	0.011	9.717	0.021	0.021	0.000	0.000	0.000	0.000
6	A	25	LEU	0	-0.001	0.000	12.952	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	26	ILE	0	0.031	0.016	15.806	0.013	0.013	0.000	0.000	0.000	0.000
8	A	27	ARG	1	0.910	0.966	19.399	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	28	HIS	0	0.023	0.003	22.634	0.002	0.002	0.000	0.000	0.000	0.000
10	A	29	GLY	0	0.085	0.034	25.986	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.820	-0.824	28.557	0.047	0.047	0.000	0.000	0.000	0.000
12	A	31	SER	0	0.024	-0.003	31.894	0.001	0.001	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.782	-0.900	33.976	0.039	0.039	0.000	0.000	0.000	0.000
14	A	33	TRP	0	0.029	0.006	36.573	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	34	ASN	0	-0.053	-0.009	32.361	0.001	0.001	0.000	0.000	0.000	0.000
16	A	35	LYS	1	0.893	0.928	35.755	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.868	-0.927	38.675	0.028	0.028	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.063	-0.028	38.414	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	38	ARG	1	0.865	0.930	38.672	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	39	PHE	0	-0.041	-0.014	35.520	0.002	0.002	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.008	0.003	33.489	0.001	0.001	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.004	0.010	32.069	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	42	TRP	0	0.007	-0.016	29.742	0.004	0.004	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.008	0.015	33.500	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	ASP	-1	-0.739	-0.846	33.802	0.047	0.047	0.000	0.000	0.000	0.000
26	A	45	VAL	0	-0.070	-0.026	34.525	0.000	0.000	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.020	-0.035	34.431	0.004	0.004	0.000	0.000	0.000	0.000
28	A	47	LEU	0	-0.050	-0.028	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.059	-0.063	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.878	-0.957	34.828	0.053	0.053	0.000	0.000	0.000	0.000
31	A	50	GLN	0	-0.035	-0.022	32.171	0.002	0.002	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.024	0.019	31.112	0.006	0.006	0.000	0.000	0.000	0.000
33	A	52	VAL	0	-0.019	-0.018	30.166	0.008	0.008	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.039	-0.026	30.791	0.007	0.007	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.783	-0.893	28.002	0.086	0.086	0.000	0.000	0.000	0.000
36	A	55	ALA	0	-0.011	-0.005	26.203	0.012	0.012	0.000	0.000	0.000	0.000
37	A	56	ILE	0	-0.045	-0.018	26.212	0.011	0.011	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.821	-0.907	27.275	0.126	0.126	0.000	0.000	0.000	0.000
39	A	58	ALA	0	-0.018	0.000	22.479	0.014	0.014	0.000	0.000	0.000	0.000
40	A	59	GLY	0	0.003	-0.013	22.318	0.021	0.021	0.000	0.000	0.000	0.000
41	A	60	ARG	1	0.815	0.892	23.155	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	61	MET	0	0.001	0.019	20.341	0.021	0.021	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.023	-0.026	17.141	0.029	0.029	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.017	-0.007	19.266	0.028	0.028	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.885	-0.921	21.287	0.225	0.225	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.771	0.872	16.707	-0.257	-0.257	0.000	0.000	0.000	0.000
47	A	66	GLY	0	-0.003	0.010	16.479	0.060	0.060	0.000	0.000	0.000	0.000
48	A	67	PHE	0	-0.048	-0.023	12.495	0.053	0.053	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.905	0.939	15.514	-0.236	-0.236	0.000	0.000	0.000	0.000
50	A	69	PHE	0	-0.013	0.006	13.917	0.026	0.026	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.786	-0.893	14.366	0.208	0.208	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.050	-0.033	15.812	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.002	0.000	17.224	0.024	0.024	0.000	0.000	0.000	0.000
54	A	73	TYR	0	-0.006	0.008	15.403	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	74	THR	0	0.003	-0.022	20.008	0.004	0.004	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.038	-0.029	22.892	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	76	VAL	0	-0.018	-0.023	25.792	0.003	0.003	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.029	-0.002	28.804	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.906	0.918	29.522	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.824	0.925	29.543	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.001	0.006	25.264	0.006	0.006	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.041	0.031	26.136	0.009	0.009	0.000	0.000	0.000	0.000
63	A	82	MET	0	0.022	0.014	27.908	0.007	0.007	0.000	0.000	0.000	0.000
64	A	83	THR	0	0.015	0.000	24.471	0.004	0.004	0.000	0.000	0.000	0.000
65	A	84	THR	0	0.009	0.000	22.913	0.013	0.013	0.000	0.000	0.000	0.000
66	A	85	TRP	0	-0.010	-0.011	24.914	0.006	0.006	0.000	0.000	0.000	0.000
67	A	86	THR	0	-0.058	-0.030	27.755	0.000	0.000	0.000	0.000	0.000	0.000
68	A	87	VAL	0	0.020	0.004	21.477	0.003	0.003	0.000	0.000	0.000	0.000
69	A	88	LEU	0	-0.003	-0.007	21.440	0.010	0.010	0.000	0.000	0.000	0.000
70	A	89	LYS	1	0.887	0.934	24.699	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.839	-0.897	26.166	0.111	0.111	0.000	0.000	0.000	0.000
72	A	91	LEU	0	0.000	0.007	20.220	0.006	0.006	0.000	0.000	0.000	0.000
73	A	92	GLY	0	-0.017	0.008	23.671	0.006	0.006	0.000	0.000	0.000	0.000
74	A	93	ASN	0	-0.045	-0.038	19.886	0.000	0.000	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.034	0.015	23.909	0.001	0.001	0.000	0.000	0.000	0.000
76	A	95	ASN	0	-0.041	-0.017	24.982	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	96	CYS	0	-0.062	-0.005	19.717	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	97	PRO	0	0.021	0.013	21.006	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.004	0.003	21.704	0.012	0.012	0.000	0.000	0.000	0.000
80	A	99	ILE	0	-0.018	-0.001	20.384	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	100	ASN	0	0.018	0.006	22.984	0.010	0.010	0.000	0.000	0.000	0.000
82	A	101	HIS	0	0.022	-0.001	23.662	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	102	TRP	0	0.100	0.036	25.409	0.003	0.003	0.000	0.000	0.000	0.000
84	A	103	ARG	1	0.875	0.955	23.090	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.027	0.021	19.255	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	105	ASN	0	0.043	0.012	23.360	0.010	0.010	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.793	-0.888	26.139	0.035	0.035	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.849	0.937	27.684	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	108	HIS	0	0.010	0.004	28.991	0.002	0.002	0.000	0.000	0.000	0.000
90	A	109	TYR	0	0.003	-0.032	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.050	0.028	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.046	-0.027	38.132	0.002	0.002	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.005	-0.005	37.376	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	GLN	0	0.029	0.022	35.437	0.003	0.003	0.000	0.000	0.000	0.000
95	A	114	GLY	0	0.049	0.018	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.054	-0.001	41.205	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	ASN	0	0.036	0.004	41.258	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	LYS	1	0.913	0.961	40.252	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	118	SER	0	0.004	-0.009	42.135	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.776	-0.881	45.424	0.016	0.016	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.036	-0.039	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.028	-0.012	44.558	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	122	SER	0	-0.046	0.004	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	123	LYS	1	0.868	0.925	47.096	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	124	PHE	0	0.000	0.001	43.920	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.056	0.035	46.174	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.830	-0.935	44.230	0.010	0.010	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.860	-0.929	42.711	0.003	0.003	0.000	0.000	0.000	0.000
109	A	128	GLN	0	-0.002	-0.013	41.188	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.028	0.019	39.684	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.840	0.913	37.776	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	131	ILE	0	0.039	0.018	36.472	0.000	0.000	0.000	0.000	0.000	0.000
113	A	132	TRP	0	0.032	0.045	35.432	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	ARG	1	0.917	0.967	33.034	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.917	0.955	31.688	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	135	SER	0	0.006	0.008	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	136	PHE	0	0.042	0.006	24.018	0.003	0.003	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.884	-0.964	29.388	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	138	VAL	0	0.012	0.017	31.750	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	PRO	0	-0.014	0.001	34.428	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.010	-0.007	35.187	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.007	0.022	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	142	VAL	0	0.015	0.008	39.817	0.002	0.002	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.036	-0.001	39.482	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.889	-0.954	42.630	0.004	0.004	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.916	0.937	41.802	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	SER	0	-0.002	0.014	44.839	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.775	-0.867	44.903	0.013	0.013	0.000	0.000	0.000	0.000
129	A	148	PRO	0	0.039	-0.003	44.420	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.760	0.862	40.985	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	150	TRP	0	-0.027	0.002	38.380	0.001	0.001	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.069	0.018	35.691	0.000	0.000	0.000	0.000	0.000	0.000
133	A	152	GLY	0	-0.044	-0.021	37.908	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.052	-0.008	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.916	-0.952	37.066	0.028	0.028	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.008	-0.024	39.120	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	ILE	0	-0.001	-0.001	33.516	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	TYR	0	0.001	-0.007	31.456	0.002	0.002	0.000	0.000	0.000	0.000
139	A	158	LYS	1	0.959	0.982	35.480	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	159	GLY	0	-0.003	0.001	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	160	ILE	0	-0.028	-0.002	31.234	0.000	0.000	0.000	0.000	0.000	0.000
142	A	161	CYS	0	-0.001	-0.010	32.783	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	162	PRO	0	0.066	0.020	34.362	0.000	0.000	0.000	0.000	0.000	0.000
144	A	163	SER	0	-0.014	-0.004	34.220	0.001	0.001	0.000	0.000	0.000	0.000
145	A	164	CYS	0	-0.062	-0.022	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.020	0.003	32.165	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.035	0.030	31.917	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	167	THR	0	-0.023	-0.010	34.844	0.001	0.001	0.000	0.000	0.000	0.000
149	A	168	THR	0	-0.007	-0.054	36.047	0.002	0.002	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.733	-0.829	29.319	0.011	0.011	0.000	0.000	0.000	0.000
151	A	170	CYS	0	-0.095	-0.023	31.168	0.001	0.001	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.019	-0.027	24.092	0.002	0.002	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.879	0.925	25.931	0.024	0.024	0.000	0.000	0.000	0.000
154	A	173	ASP	-1	-0.745	-0.875	26.236	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	174	THR	0	-0.044	-0.016	24.167	0.002	0.002	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.018	-0.004	20.558	0.005	0.005	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.855	-0.912	21.697	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.670	0.808	24.004	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	178	VAL	0	-0.007	0.000	18.771	0.007	0.007	0.000	0.000	0.000	0.000
160	A	179	LYS	1	0.919	0.966	17.996	0.076	0.076	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.051	0.028	17.948	0.004	0.004	0.000	0.000	0.000	0.000
162	A	181	TYR	0	-0.007	-0.004	19.312	0.007	0.007	0.000	0.000	0.000	0.000
163	A	182	PHE	0	0.020	-0.006	10.019	0.010	0.010	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.862	-0.948	14.665	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.868	-0.931	15.240	0.022	0.022	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.075	-0.037	17.149	0.006	0.006	0.000	0.000	0.000	0.000
167	A	186	ILE	0	-0.054	-0.026	12.936	0.014	0.014	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.023	0.014	10.952	0.040	0.040	0.000	0.000	0.000	0.000
169	A	188	PRO	0	0.037	0.018	10.723	0.066	0.066	0.000	0.000	0.000	0.000
170	A	189	SER	0	-0.029	-0.021	12.438	0.003	0.003	0.000	0.000	0.000	0.000
171	A	190	ILE	0	-0.002	0.007	6.982	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	191	MET	0	0.011	0.011	7.586	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.100	-0.052	8.547	-0.094	-0.094	0.000	0.000	0.000	0.000
174	A	193	GLY	0	0.019	0.009	8.359	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	194	LYS	1	0.853	0.943	9.391	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.030	-0.023	10.668	0.075	0.075	0.000	0.000	0.000	0.000
177	A	196	VAL	0	0.005	-0.008	11.752	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	197	LEU	0	-0.020	0.003	13.136	0.039	0.039	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.009	-0.013	14.875	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	199	SER	0	-0.019	-0.010	17.395	0.003	0.003	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.022	0.005	20.824	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	201	HIS	0	-0.016	0.002	22.662	0.002	0.002	0.000	0.000	0.000	0.000
183	A	202	GLY	0	0.009	0.010	22.815	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	ASN	0	-0.058	-0.058	22.902	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	204	SER	0	0.032	0.009	21.901	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.012	0.007	17.604	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.867	0.930	18.092	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.013	0.011	19.423	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.013	0.001	15.121	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.011	0.018	14.209	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	210	TYR	0	0.038	0.001	15.353	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	211	LEU	0	-0.034	-0.002	15.346	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	212	LEU	0	0.000	-0.005	9.923	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.767	-0.876	10.965	-0.179	-0.179	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.080	-0.023	13.227	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	215	MET	0	-0.062	0.002	15.565	0.011	0.011	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.052	0.008	18.727	0.009	0.009	0.000	0.000	0.000	0.000
198	A	217	PRO	0	-0.006	-0.034	22.397	0.006	0.006	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.930	-0.971	25.004	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	219	GLN	0	0.096	0.066	19.571	0.001	0.001	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.001	0.002	19.567	0.010	0.010	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.092	-0.041	22.534	0.014	0.014	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.936	-0.948	24.163	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	223	VAL	0	-0.056	-0.007	19.614	0.009	0.009	0.000	0.000	0.000	0.000
205	A	224	ASN	0	-0.037	-0.034	22.717	0.003	0.003	0.000	0.000	0.000	0.000
206	A	225	ILE	0	-0.001	0.009	18.967	0.005	0.005	0.000	0.000	0.000	0.000
207	A	226	PRO	0	0.010	0.013	21.034	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	227	THR	0	-0.014	-0.019	22.919	0.007	0.007	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.007	0.000	23.672	0.004	0.004	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.021	0.002	21.247	0.011	0.011	0.000	0.000	0.000	0.000
211	A	230	PRO	0	0.001	-0.001	17.282	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.004	0.003	13.838	0.010	0.010	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.004	-0.005	9.308	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	233	LEU	0	-0.003	-0.009	8.906	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.784	-0.863	4.368	1.860	1.999	-0.001	-0.009	-0.128	0.000
216	A	235	LEU	0	-0.036	-0.024	3.613	-0.754	-0.234	0.001	-0.171	-0.350	0.000
217	A	236	ASP	-1	-0.860	-0.943	2.108	-16.795	-15.707	6.166	-3.618	-3.636	-0.051
218	A	237	ASP	-1	-0.860	-0.933	2.774	-2.380	1.013	1.247	-1.790	-2.851	-0.014
219	A	238	TYR	0	-0.068	-0.045	4.084	-0.314	-0.119	0.005	-0.037	-0.164	0.000
220	A	239	LEU	0	-0.059	-0.023	5.175	-0.170	-0.080	-0.001	-0.006	-0.084	0.000
221	A	240	LYS	1	0.890	0.947	6.161	0.443	0.443	0.000	0.000	0.000	0.000
222	A	241	VAL	0	-0.005	-0.011	6.307	-0.598	-0.598	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.012	0.020	4.275	0.363	0.474	-0.001	-0.005	-0.105	0.000
224	A	243	LYS	1	0.832	0.898	7.074	-0.843	-0.843	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.810	0.882	8.540	0.100	0.100	0.000	0.000	0.000	0.000
226	A	245	TYR	0	-0.068	-0.050	8.995	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	246	TYR	0	0.036	0.009	13.961	0.018	0.018	0.000	0.000	0.000	0.000
228	A	247	LEU	0	-0.040	-0.006	14.802	0.019	0.019	0.000	0.000	0.000	0.000
229	A	248	ILE	0	0.014	0.004	18.165	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:THR)