FMO DATABASE

FMODB ID: 4J1QN

Calculation Name: 1A21-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A21

Chain ID: A

ChEMBL ID:

UniProt ID: P24055

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2179969.068644
FMO2-HF: Nuclear repulsion	2097972.299871
FMO2-HF: Total energy	-81996.768773
FMO2-MP2: Total energy	-82237.197983

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-21.132	-13.595	2.98	-4.304	-6.212	0.022

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	6	ARG	1	0.839	0.926	2.171	-14.198	-8.178	2.623	-3.734	-4.909	0.019
4	A	7	ALA	0	0.059	0.053	3.763	-0.811	-0.610	0.002	0.012	-0.214	0.000
5	A	8	TYR	0	-0.093	-0.073	6.662	0.525	0.525	0.000	0.000	0.000	0.000
6	A	9	ASN	0	0.025	-0.012	8.772	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.030	-0.004	10.586	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.013	-0.010	13.835	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	12	TRP	0	-0.011	-0.009	17.566	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.838	0.922	19.520	-0.552	-0.552	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.028	0.001	23.472	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.021	-0.014	26.791	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.054	0.029	30.442	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.022	0.009	30.378	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.863	0.958	27.911	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.026	-0.028	23.705	0.013	0.013	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.030	0.019	20.867	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.034	0.007	15.273	0.019	0.019	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.766	-0.879	16.855	0.471	0.471	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.086	-0.044	10.720	0.047	0.047	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.821	-0.857	10.982	0.883	0.883	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.039	0.018	7.377	0.359	0.359	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.899	0.928	10.432	-0.427	-0.427	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.027	-0.011	9.276	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.038	0.019	12.158	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.826	-0.899	8.650	-0.602	-0.602	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.054	-0.029	5.663	0.415	0.415	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.011	0.022	10.558	0.124	0.124	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.026	-0.043	8.135	0.066	0.066	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.033	-0.009	12.241	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.013	-0.001	13.289	0.127	0.127	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.019	0.002	15.274	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.015	-0.013	17.492	0.066	0.066	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.000	0.009	19.384	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.053	0.017	21.919	0.016	0.016	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.942	0.972	24.436	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.005	-0.006	26.448	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.924	-0.958	25.730	0.126	0.126	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.016	0.009	22.056	0.040	0.040	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.017	-0.010	16.500	0.018	0.018	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.929	0.961	19.822	-0.205	-0.205	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.003	-0.011	17.791	0.054	0.054	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.735	0.866	19.537	-0.244	-0.244	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.045	-0.020	18.079	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.026	-0.010	17.738	0.036	0.036	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.002	0.004	14.085	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.044	0.035	16.189	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.075	0.033	15.108	0.036	0.036	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.866	-0.912	15.860	0.345	0.345	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.029	-0.026	13.000	0.034	0.034	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.907	-0.964	15.502	0.418	0.418	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.757	-0.844	19.859	0.257	0.257	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.007	-0.014	19.487	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.008	-0.027	24.010	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.870	-0.915	27.592	0.176	0.176	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.708	-0.821	24.786	0.170	0.170	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.044	0.018	25.294	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.039	-0.026	27.960	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.794	0.902	29.213	-0.173	-0.173	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.754	-0.872	31.450	0.153	0.153	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.032	0.005	31.094	0.015	0.015	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.028	0.005	31.802	0.010	0.010	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.072	-0.030	28.834	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.007	-0.014	24.373	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.054	-0.045	23.208	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	MET	0	-0.012	0.008	17.377	0.048	0.048	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.025	0.003	17.450	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.855	0.931	12.298	-0.448	-0.448	0.000	0.000	0.000	0.000
69	A	73	VAL	0	0.006	0.009	10.216	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.035	-0.010	8.928	0.384	0.384	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.018	-0.006	6.045	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	76	TYR	0	0.022	0.001	7.645	-0.382	-0.382	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.009	-0.003	7.650	0.162	0.162	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.004	0.009	9.987	0.117	0.117	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.859	0.915	12.355	0.442	0.442	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.001	-0.025	12.534	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.010	0.017	12.527	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.025	-0.004	13.094	0.165	0.165	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.013	0.003	10.210	0.010	0.010	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.010	0.002	12.328	0.063	0.063	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.016	0.012	14.725	0.041	0.041	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.041	-0.028	14.090	0.096	0.096	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.025	-0.001	11.794	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.931	-0.969	6.122	-3.851	-3.851	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.917	-0.954	8.149	-0.229	-0.229	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.033	-0.007	6.431	-0.478	-0.478	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.003	0.000	2.781	-0.163	1.124	0.356	-0.577	-1.066	0.003
88	A	92	PHE	0	0.006	-0.009	4.769	0.104	0.133	-0.001	-0.005	-0.023	0.000
89	A	93	ARG	1	0.854	0.921	6.045	-2.314	-2.314	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.040	0.004	9.304	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.003	0.003	12.783	0.094	0.094	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.004	-0.006	15.232	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.893	-0.948	17.958	0.377	0.377	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.017	-0.014	21.252	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.038	0.018	23.903	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.025	-0.001	27.060	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.037	0.007	29.186	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.027	0.003	30.414	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.809	-0.900	26.424	0.321	0.321	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.036	-0.001	28.171	0.009	0.009	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.018	0.007	28.097	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.029	0.017	31.217	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.012	-0.011	34.624	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.093	-0.050	35.592	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.007	0.009	38.305	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.015	-0.023	41.655	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.012	0.012	44.294	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.023	-0.010	47.871	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.013	0.000	49.410	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.007	-0.005	52.738	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.887	-0.933	55.408	0.059	0.059	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.007	-0.007	59.137	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.054	0.027	61.776	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.065	-0.052	64.933	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.043	-0.038	65.835	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.847	0.896	62.920	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.004	0.033	56.202	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.039	-0.032	56.518	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.023	-0.007	51.146	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.009	-0.005	50.995	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.061	-0.034	45.308	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.044	0.020	43.206	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.879	-0.953	44.046	0.116	0.116	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.009	0.007	39.134	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.921	0.956	39.022	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.002	0.000	33.167	0.006	0.006	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.040	0.018	34.094	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.016	-0.013	31.908	0.013	0.013	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.884	0.966	31.447	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.929	0.946	28.134	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.045	-0.040	32.038	0.003	0.003	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.025	-0.003	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.008	0.033	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.023	0.001	36.582	0.007	0.007	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.004	-0.004	34.435	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.030	-0.020	37.576	0.005	0.005	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.051	0.023	36.970	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.889	0.937	39.563	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.043	-0.026	41.153	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.021	0.005	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.013	-0.003	35.027	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.022	0.026	40.786	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.944	0.938	44.545	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.845	-0.891	41.175	0.134	0.134	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.059	-0.010	40.356	0.006	0.006	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.050	-0.021	42.979	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.042	0.017	42.304	0.007	0.007	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.041	-0.021	45.661	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.002	0.007	47.072	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.031	-0.031	43.985	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	155	TYR	0	0.008	0.004	50.047	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.012	0.003	49.063	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.810	0.898	55.538	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	158	ALA	0	0.069	0.049	57.661	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.068	-0.037	58.593	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	160	SER	0	0.026	0.003	59.682	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.049	-0.052	57.241	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.032	0.027	55.447	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.829	0.922	46.704	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.950	0.995	53.060	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.013	-0.021	48.930	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.012	0.011	51.802	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.010	-0.021	48.799	0.006	0.006	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.016	0.018	49.344	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.007	-0.012	48.400	0.007	0.007	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.013	-0.001	48.720	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASN	0	0.021	0.005	46.182	0.006	0.006	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.834	-0.891	49.379	0.083	0.083	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.010	-0.011	48.563	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.008	-0.012	54.159	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.029	0.003	56.412	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.824	-0.895	59.067	0.061	0.061	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.022	0.002	59.980	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.758	-0.837	62.893	0.060	0.060	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.997	0.993	65.303	-0.048	-0.048	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.060	-0.020	66.859	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.798	-0.878	63.038	0.063	0.063	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.014	0.017	59.415	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.004	-0.040	56.979	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.053	-0.017	51.482	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.052	-0.010	51.157	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.030	-0.014	45.943	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.010	0.008	45.096	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	GLN	0	0.006	0.009	40.120	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.038	0.023	39.557	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.040	-0.041	40.208	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ILE	0	0.029	0.028	37.154	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.005	-0.011	39.219	0.009	0.009	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.020	-0.005	39.871	0.004	0.004	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.775	0.897	32.517	-0.205	-0.205	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.980	0.978	33.922	-0.196	-0.196	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.901	0.943	27.362	-0.285	-0.285	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.873	0.914	26.820	-0.308	-0.308	0.000	0.000	0.000	0.000
194	A	198	GLN	0	0.017	0.005	33.190	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.902	0.955	36.587	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	200	SER	0	0.022	0.038	35.958	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.000	-0.009	35.167	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.830	-0.895	37.966	0.119	0.119	0.000	0.000	0.000	0.000
199	A	203	SER	0	0.011	0.003	40.997	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.005	0.001	41.963	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.035	-0.028	44.792	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.882	-0.922	48.212	0.089	0.089	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.047	-0.031	55.038	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)