FMO DATABASE

FMODB ID: 7696K

Calculation Name: 2AUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUK

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8T7

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:

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1740344.378259
FMO2-HF: Nuclear repulsion	1670126.414476
FMO2-HF: Total energy	-70217.963783
FMO2-MP2: Total energy	-70423.760442

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:1:GLY)

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

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.
-11.947	-19.787	27.876	-11.289	-8.745	-0.048

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.023

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	3	HIS	0	0.004	0.006	2.468	-5.113	-1.808	3.003	-3.306	-3.002	0.003
4	A	4	MET	0	-0.053	-0.009	2.426	0.411	-0.956	5.732	-1.966	-2.399	-0.007
5	A	5	ALA	0	0.112	0.042	5.164	-0.563	-0.597	-0.001	-0.004	0.039	0.000
6	A	6	ALA	0	0.040	0.011	5.809	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.070	-0.021	3.970	-0.056	0.050	-0.001	-0.050	-0.054	0.000
8	A	8	GLU	-1	-0.939	-0.963	5.728	-0.941	-0.941	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.054	-0.022	9.238	0.258	0.258	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.060	-0.028	6.964	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.001	0.006	8.307	-0.276	-0.276	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.033	-0.009	1.744	-6.267	-16.117	19.143	-5.963	-3.329	-0.044
13	A	13	VAL	0	-0.030	0.002	5.921	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.952	0.958	6.926	1.396	1.396	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.114	-0.058	8.284	0.399	0.399	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.946	0.971	11.540	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.006	0.001	14.029	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.045	-0.012	16.859	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.049	0.025	13.694	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.932	0.983	17.534	0.243	0.243	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.009	-0.009	17.828	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.037	-0.024	21.045	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.032	-0.022	23.481	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.028	0.021	21.999	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.947	0.973	24.439	0.222	0.222	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.020	-0.005	23.138	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.035	0.025	24.560	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.000	0.016	24.429	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.041	0.039	22.459	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.025	-0.017	26.129	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.096	-0.034	22.576	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.028	-0.020	22.940	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.885	0.948	17.218	0.126	0.126	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.037	0.030	19.768	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	-0.001	19.669	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.012	0.015	18.071	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.026	0.003	21.774	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.062	-0.044	24.060	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.981	0.971	23.537	0.243	0.243	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.039	-0.017	23.642	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.055	0.044	19.483	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.964	-0.973	18.899	-0.387	-0.387	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.022	0.010	13.870	0.053	0.053	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.942	0.963	16.052	0.234	0.234	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	0.019	12.341	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.053	-0.015	15.856	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.769	-0.874	18.448	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.852	-0.964	19.284	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.092	-0.041	22.176	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.000	0.002	23.052	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.843	0.910	21.984	0.061	0.061	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.018	-0.012	18.647	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.942	0.972	15.207	0.102	0.102	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.748	-0.825	10.618	-0.766	-0.766	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.006	-0.009	14.598	0.085	0.085	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.049	-0.056	10.023	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.949	0.984	15.221	0.518	0.518	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.015	-0.004	15.268	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.016	0.015	15.712	0.083	0.083	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.035	-0.024	18.775	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.005	-0.014	20.753	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.041	0.004	15.616	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.006	-0.002	15.669	0.068	0.068	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.033	-0.028	15.021	-0.089	-0.089	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.055	-0.034	12.963	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.834	0.912	14.305	0.073	0.073	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.006	-0.003	17.376	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.871	-0.952	19.587	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.001	0.003	20.751	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.876	-0.917	18.346	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.002	-0.016	17.729	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.034	-0.019	12.663	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.003	0.000	12.095	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.036	0.018	9.787	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.030	-0.014	5.587	0.351	0.351	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.767	-0.866	5.547	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.012	-0.015	5.912	-0.539	-0.539	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.002	-0.003	7.792	0.235	0.235	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.005	0.003	10.353	0.140	0.140	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.026	0.003	10.343	-0.401	-0.401	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.019	-0.020	12.116	0.117	0.117	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.808	-0.903	13.500	-0.561	-0.561	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.012	-0.011	13.037	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.052	0.018	14.805	0.045	0.045	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.029	-0.005	18.540	0.079	0.079	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.035	0.003	20.287	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.018	-0.007	21.461	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.015	0.011	24.237	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.054	-0.035	23.634	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.002	0.016	27.942	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.926	-0.991	30.121	-0.141	-0.141	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.013	-0.012	32.209	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.016	0.015	33.662	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.015	-0.002	34.904	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.029	-0.006	36.657	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.007	0.016	33.662	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.924	0.981	36.947	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.006	-0.002	35.283	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.002	0.004	39.983	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.813	-0.925	41.121	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.063	0.002	35.224	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.003	-0.009	40.440	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.858	-0.941	40.019	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.002	0.006	40.516	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.058	0.006	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.052	-0.055	39.880	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.012	0.014	36.361	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.054	0.040	34.868	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.876	0.927	33.094	0.070	0.070	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	-0.006	29.817	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.034	30.467	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.879	-0.921	24.102	-0.117	-0.117	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.931	-0.980	27.612	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.059	-0.026	22.512	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.024	-0.014	23.007	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.007	0.012	26.085	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.031	-0.010	24.698	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.007	0.008	28.633	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.003	0.005	27.699	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.005	0.010	30.085	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.006	-0.010	29.841	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.034	-0.014	32.301	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.034	0.035	33.889	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.833	-0.941	34.730	-0.136	-0.136	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.009	-0.018	36.597	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.043	-0.003	38.813	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.851	-0.927	35.533	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.795	0.930	37.892	0.113	0.113	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.024	-0.030	42.126	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.010	-0.018	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.005	-0.004	48.560	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.057	0.037	44.864	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.753	0.867	43.150	0.087	0.087	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.918	-0.964	44.475	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	0.011	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.858	0.916	41.091	0.095	0.095	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.017	0.028	37.627	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.010	-0.002	37.171	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.010	0.017	32.641	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.882	0.941	36.905	0.071	0.071	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.029	-0.008	34.742	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.026	-0.009	38.652	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.749	-0.898	40.252	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.026	-0.032	42.191	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.058	-0.020	43.613	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.059	-0.016	45.037	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.063	-0.036	45.973	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.810	-0.908	43.783	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.034	0.032	38.671	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.030	-0.004	41.080	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.003	0.008	36.979	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.026	-0.026	35.843	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.008	0.002	39.090	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.044	-0.015	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.931	43.935	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.037	-0.037	40.623	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.020	-0.007	41.753	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.000	-0.001	37.189	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.020	-0.023	38.620	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.002	0.002	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.016	0.007	35.743	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.017	-0.011	31.737	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.022	-0.006	31.083	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.028	-0.002	32.970	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.884	0.918	29.608	0.178	0.178	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.049	-0.007	28.764	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.038	0.010	24.872	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.004	-0.007	27.638	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.080	-0.044	24.877	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.019	-0.002	27.963	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.864	-0.942	30.991	-0.085	-0.085	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.851	-0.949	34.373	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.007	0.001	38.000	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.029	-0.003	32.140	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.008	0.002	34.511	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.019	-0.010	31.556	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.024	-0.032	29.768	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.007	0.002	30.090	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	-0.019	26.788	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.747	-0.865	25.464	-0.144	-0.144	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.088	-0.056	23.813	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.039	0.023	26.178	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.010	-0.004	27.816	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.919	0.963	20.845	0.250	0.250	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.008	0.001	25.217	0.018	0.018	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.034	0.022	23.749	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.027	0.002	18.961	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.891	-0.935	24.222	-0.195	-0.195	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.023	-0.005	24.506	-0.019	-0.019	0.000	0.000	0.000	0.000

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