FMO DATABASE

FMODB ID: 5J1RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2188327.143567
FMO2-HF: Nuclear repulsion	2106329.742722
FMO2-HF: Total energy	-81997.400845
FMO2-MP2: Total energy	-82237.872564

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.
-18.21	-12.406	2.089	-3.205	-4.688	0.016

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 : 0.024 / q_NPA : 0.001

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	0.849	0.948	2.139	-12.523	-7.802	1.914	-2.825	-3.810	0.015
4	A	7	ALA	0	0.066	0.049	4.011	-0.354	-0.149	0.000	-0.022	-0.183	0.000
5	A	8	TYR	0	-0.097	-0.081	6.844	0.652	0.652	0.000	0.000	0.000	0.000
6	A	9	ASN	0	0.026	-0.012	8.898	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.035	-0.003	10.657	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.007	-0.013	13.856	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	12	TRP	0	-0.028	-0.024	17.592	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.809	0.902	18.998	-0.463	-0.463	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.026	-0.001	23.501	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.037	-0.020	26.879	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.050	0.035	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.048	0.028	30.687	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.833	0.945	28.119	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.019	-0.024	24.102	0.015	0.015	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.036	0.024	21.027	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.036	-0.005	15.400	0.021	0.021	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.770	-0.874	17.160	0.373	0.373	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.094	-0.045	10.818	0.045	0.045	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.803	-0.837	11.081	0.815	0.815	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.052	0.017	7.511	0.234	0.234	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.866	0.923	10.491	-0.354	-0.354	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.019	-0.013	9.194	0.039	0.039	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.031	0.013	11.903	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.818	-0.882	8.612	-0.454	-0.454	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.034	-0.013	5.114	0.327	0.327	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.005	0.015	10.038	0.159	0.159	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.017	-0.031	8.201	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.026	-0.005	12.485	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.024	-0.003	13.432	0.080	0.080	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.031	0.001	15.275	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.022	-0.015	17.584	0.065	0.065	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.010	0.017	19.348	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.041	0.009	21.852	0.016	0.016	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.955	0.975	24.549	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.006	-0.004	26.567	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.868	-0.924	26.016	0.057	0.057	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.031	-0.019	22.307	0.026	0.026	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.024	-0.017	16.827	0.018	0.018	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.917	0.960	19.697	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.001	-0.012	18.130	0.043	0.043	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.755	0.868	19.482	-0.138	-0.138	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.022	-0.012	18.209	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.035	-0.002	17.654	0.020	0.020	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.010	0.005	14.290	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.034	0.033	15.919	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.061	0.022	15.145	0.010	0.010	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.850	-0.913	15.841	0.270	0.270	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.013	-0.020	12.819	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.914	-0.961	15.380	0.321	0.321	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.757	-0.849	20.151	0.182	0.182	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.019	0.001	19.726	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.024	-0.022	24.218	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.862	-0.897	27.858	0.106	0.106	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.729	-0.831	25.273	0.088	0.088	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.031	0.008	25.214	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.033	-0.021	28.024	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.804	0.901	29.630	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.752	-0.865	31.521	0.114	0.114	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.026	0.009	31.259	0.012	0.012	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.021	0.004	31.886	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.063	-0.035	28.754	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.006	-0.007	24.601	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.053	-0.043	23.318	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.010	0.018	17.512	0.043	0.043	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.023	0.007	17.585	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.841	0.930	12.043	-0.204	-0.204	0.000	0.000	0.000	0.000
69	A	73	VAL	0	0.010	0.013	10.531	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.041	-0.015	8.937	0.300	0.300	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.011	-0.029	6.161	0.088	0.088	0.000	0.000	0.000	0.000
72	A	76	TYR	0	0.019	0.003	7.956	-0.420	-0.420	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.007	-0.004	7.575	0.187	0.187	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.021	-0.002	9.702	0.134	0.134	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.850	0.890	11.659	0.422	0.422	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.004	-0.012	11.648	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.030	0.024	12.322	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.013	-0.012	13.179	0.151	0.151	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.017	-0.008	10.304	0.045	0.045	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.028	-0.003	12.345	0.031	0.031	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.004	0.010	14.817	0.033	0.033	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.027	-0.025	14.236	0.087	0.087	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.014	0.006	11.385	-0.173	-0.173	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.927	-0.965	5.613	-4.208	-4.208	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.901	-0.956	8.479	-0.466	-0.466	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.034	-0.005	6.763	-0.537	-0.537	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.030	0.013	2.687	0.171	1.046	0.176	-0.354	-0.697	0.001
88	A	92	PHE	0	0.007	0.000	4.836	0.671	0.674	-0.001	-0.004	0.002	0.000
89	A	93	ARG	1	0.846	0.917	6.033	-2.071	-2.071	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.038	-0.004	9.277	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.022	-0.023	13.030	0.112	0.112	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.033	0.011	15.345	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.916	-0.936	18.189	0.308	0.308	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.019	-0.013	21.437	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.051	0.024	24.093	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.014	0.009	27.484	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.037	0.008	29.368	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.012	0.005	30.742	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.783	-0.882	26.677	0.265	0.265	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.033	-0.003	28.119	0.011	0.011	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.030	0.008	28.331	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.025	0.021	31.335	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.011	-0.018	34.732	0.004	0.004	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.067	-0.041	35.517	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.015	0.001	38.342	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.019	-0.013	41.701	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.007	0.010	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.055	-0.041	47.444	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.024	0.009	49.619	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.009	-0.006	52.459	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.896	-0.927	55.479	0.048	0.048	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.012	-0.013	59.235	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.061	0.049	61.882	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.049	-0.031	64.775	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.078	-0.072	65.978	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.826	0.897	62.422	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.008	0.011	56.068	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.035	-0.027	56.029	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.009	-0.007	51.029	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.008	-0.008	51.026	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.040	-0.021	45.132	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.037	0.019	42.943	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.821	-0.898	43.702	0.093	0.093	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.011	0.018	38.846	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.887	0.941	38.740	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.012	-0.020	32.600	0.006	0.006	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.039	0.012	34.007	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.014	-0.009	31.891	0.008	0.008	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.872	0.928	31.099	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.890	0.935	27.824	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.028	-0.031	31.908	0.001	0.001	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.039	0.021	35.275	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.015	0.020	36.740	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.011	0.001	36.366	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.023	0.017	34.667	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.031	-0.046	37.881	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.036	0.013	36.760	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.857	0.922	39.349	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.035	-0.026	41.199	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.031	0.005	36.261	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.014	0.001	35.092	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.036	0.024	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.901	0.945	44.672	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.808	-0.874	40.981	0.111	0.111	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.056	-0.012	40.606	0.004	0.004	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.058	-0.032	42.833	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.029	0.013	42.730	0.008	0.008	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.031	-0.007	45.369	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.033	0.019	46.980	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.023	-0.038	43.880	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	155	TYR	0	0.006	-0.011	49.960	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	156	TRP	0	-0.025	-0.014	48.895	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.825	0.905	55.402	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	158	ALA	0	0.078	0.052	57.466	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.069	-0.036	58.401	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.005	-0.031	59.556	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.049	-0.046	57.410	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.035	0.030	55.211	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.797	0.878	46.471	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.964	1.018	52.573	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.007	-0.010	49.165	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.011	0.003	51.649	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.018	-0.022	48.776	0.005	0.005	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.014	0.015	49.246	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.032	-0.024	47.765	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	THR	0	0.024	0.019	48.280	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASN	0	0.017	-0.003	45.856	0.006	0.006	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.826	-0.892	49.009	0.068	0.068	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.010	-0.010	48.496	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.018	0.001	54.256	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.037	-0.003	56.496	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.800	-0.881	59.302	0.051	0.051	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.015	0.000	60.211	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.737	-0.838	63.186	0.052	0.052	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.960	0.983	65.363	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.055	-0.023	66.587	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.766	-0.842	63.282	0.056	0.056	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.023	0.006	59.502	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.019	-0.040	57.219	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.055	-0.025	51.380	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.007	-0.009	51.197	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.043	-0.004	45.953	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.002	0.004	45.197	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.001	0.012	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.032	0.024	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.041	-0.042	40.434	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ILE	0	0.035	0.020	37.151	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.009	-0.003	39.042	0.008	0.008	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.019	-0.025	39.859	0.004	0.004	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.756	0.884	32.743	-0.169	-0.169	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.989	0.978	34.215	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.859	0.915	27.456	-0.243	-0.243	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.859	0.916	26.778	-0.264	-0.264	0.000	0.000	0.000	0.000
194	A	198	GLN	0	0.017	0.016	33.192	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.882	0.933	36.412	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.003	0.012	36.043	0.008	0.008	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.024	0.002	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.787	-0.848	38.198	0.102	0.102	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.025	-0.019	41.090	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	LEU	0	0.032	0.017	42.316	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.039	-0.012	44.783	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.880	-0.930	48.128	0.074	0.074	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.043	-0.024	55.049	-0.004	-0.004	0.000	0.000	0.000	0.000

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