FMO DATABASE

FMODB ID: 37J1L

Calculation Name: 2ZB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RK47

Base Structure: X-ray

Registration Date: 2023-09-27

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1907192.09602
FMO2-HF: Nuclear repulsion	1835606.24766
FMO2-HF: Total energy	-71585.84836
FMO2-MP2: Total energy	-71799.240426

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-2.692	1.58	-0.026	-2.336	-1.911	0.003

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.020

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	19	ARG	1	0.846	0.912	3.603	-1.704	2.354	-0.025	-2.287	-1.747	0.003
4	A	20	PRO	0	0.093	0.058	4.172	-0.133	-0.050	-0.001	-0.012	-0.070	0.000
5	A	21	ALA	0	-0.028	-0.020	4.222	-0.095	0.036	0.000	-0.037	-0.094	0.000
6	A	22	GLU	-1	-0.873	-0.933	5.916	-1.403	-1.403	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.834	-0.916	7.974	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.037	0.018	9.272	0.112	0.112	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.795	0.897	9.508	1.278	1.278	0.000	0.000	0.000	0.000
10	A	26	ALA	0	0.010	0.006	11.420	0.140	0.140	0.000	0.000	0.000	0.000
11	A	27	GLU	-1	-0.897	-0.937	13.813	-0.295	-0.295	0.000	0.000	0.000	0.000
12	A	28	VAL	0	-0.033	-0.021	13.975	0.074	0.074	0.000	0.000	0.000	0.000
13	A	29	LEU	0	-0.048	-0.022	14.935	0.061	0.061	0.000	0.000	0.000	0.000
14	A	30	HIS	0	0.004	0.014	17.354	0.036	0.036	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.032	0.011	19.245	0.042	0.042	0.000	0.000	0.000	0.000
16	A	32	VAL	0	-0.090	-0.050	18.941	0.037	0.037	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.026	0.011	21.522	0.031	0.031	0.000	0.000	0.000	0.000
18	A	34	GLU	-1	-0.892	-0.947	23.504	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	35	LEU	0	-0.006	0.010	24.423	0.024	0.024	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.064	-0.029	24.778	0.020	0.020	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.014	-0.024	26.684	0.017	0.017	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.067	-0.032	29.212	0.018	0.018	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.762	-0.835	30.132	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.016	0.029	30.606	0.009	0.009	0.000	0.000	0.000	0.000
25	A	41	THR	0	0.035	-0.013	27.634	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	42	ALA	0	-0.018	-0.011	28.759	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	43	GLN	0	0.003	0.001	30.252	0.007	0.007	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.020	0.028	22.565	0.000	0.000	0.000	0.000	0.000	0.000
29	A	45	THR	0	0.015	-0.006	24.978	0.000	0.000	0.000	0.000	0.000	0.000
30	A	46	PHE	0	0.055	0.021	17.996	0.003	0.003	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.814	-0.895	21.073	-0.174	-0.174	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.754	0.849	23.475	0.175	0.175	0.000	0.000	0.000	0.000
33	A	49	VAL	0	0.063	0.024	18.561	0.004	0.004	0.000	0.000	0.000	0.000
34	A	50	ALA	0	-0.003	0.013	18.651	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	51	ARG	1	0.905	0.958	19.685	0.143	0.143	0.000	0.000	0.000	0.000
36	A	52	VAL	0	-0.038	-0.021	22.370	0.016	0.016	0.000	0.000	0.000	0.000
37	A	53	SER	0	0.018	-0.004	17.193	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	54	GLY	0	0.017	0.026	18.099	0.002	0.002	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.027	-0.001	12.860	0.017	0.017	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.015	-0.005	14.538	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	57	LYS	1	0.938	0.926	15.340	0.116	0.116	0.000	0.000	0.000	0.000
42	A	58	THR	0	-0.043	-0.011	14.007	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.018	-0.009	9.700	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	60	LEU	0	0.034	0.021	12.201	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	61	TYR	0	-0.003	-0.015	14.714	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	62	LYS	1	0.906	0.966	9.873	0.315	0.315	0.000	0.000	0.000	0.000
47	A	63	TRP	0	-0.019	-0.004	6.960	0.050	0.050	0.000	0.000	0.000	0.000
48	A	64	TRP	0	-0.028	-0.028	12.369	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	65	PRO	0	0.042	0.020	15.966	0.057	0.057	0.000	0.000	0.000	0.000
50	A	66	SER	0	0.028	0.006	18.278	0.045	0.045	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.893	0.938	20.850	0.185	0.185	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.038	0.021	23.257	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	69	ALA	0	0.038	0.008	18.864	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.016	-0.003	17.919	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.003	-0.010	19.972	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.010	0.005	22.548	0.002	0.002	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.710	-0.838	15.823	-0.757	-0.757	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.034	0.012	19.536	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	75	TYR	0	0.001	-0.007	20.618	0.019	0.019	0.000	0.000	0.000	0.000
60	A	76	PHE	0	-0.022	-0.018	20.365	0.026	0.026	0.000	0.000	0.000	0.000
61	A	77	HIS	1	0.845	0.912	17.340	0.614	0.614	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.007	0.024	20.892	0.010	0.010	0.000	0.000	0.000	0.000
63	A	79	VAL	0	-0.032	-0.017	23.898	0.025	0.025	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.911	-0.962	19.969	-0.471	-0.471	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.893	-0.949	22.968	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.049	-0.027	25.551	0.025	0.025	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.052	-0.015	27.814	0.018	0.018	0.000	0.000	0.000	0.000
68	A	84	ALA	0	0.030	0.042	26.144	0.000	0.000	0.000	0.000	0.000	0.000
69	A	85	PHE	0	-0.005	-0.012	27.833	0.017	0.017	0.000	0.000	0.000	0.000
70	A	86	PRO	0	-0.032	0.008	30.029	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.844	-0.932	30.946	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.057	-0.059	32.866	0.005	0.005	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.030	0.027	35.959	0.007	0.007	0.000	0.000	0.000	0.000
74	A	90	ASP	-1	-0.869	-0.924	37.872	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	91	VAL	0	0.024	0.001	37.484	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	92	ARG	1	0.817	0.874	39.137	0.084	0.084	0.000	0.000	0.000	0.000
77	A	93	ALA	0	0.000	0.002	40.572	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.729	-0.832	35.324	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	95	LEU	0	0.003	-0.005	35.952	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	96	LEU	0	-0.023	-0.003	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.027	-0.012	36.658	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	GLN	0	0.011	-0.001	30.818	0.005	0.005	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.042	0.014	34.780	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	100	ARG	1	0.821	0.886	37.089	0.107	0.107	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.019	0.026	33.319	0.002	0.002	0.000	0.000	0.000	0.000
86	A	102	PHE	0	-0.016	-0.024	32.379	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	103	THR	0	0.034	-0.003	34.475	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	HIS	0	-0.023	0.001	35.229	0.008	0.008	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.008	-0.012	31.010	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	MET	0	-0.047	-0.019	33.583	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	107	THR	0	-0.020	-0.015	35.861	0.007	0.007	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.876	0.945	38.094	0.116	0.116	0.000	0.000	0.000	0.000
93	A	109	THR	0	0.002	0.009	32.485	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	110	PRO	0	0.031	0.015	32.681	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	GLY	0	0.020	-0.002	31.076	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.064	0.038	31.929	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.785	0.872	31.822	0.161	0.161	0.000	0.000	0.000	0.000
98	A	114	ILE	0	-0.052	-0.030	28.686	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	LEU	0	-0.012	0.000	28.452	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	116	THR	0	0.020	-0.008	31.306	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.765	-0.847	33.853	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.073	-0.027	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.016	0.000	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.034	0.016	32.891	0.005	0.005	0.000	0.000	0.000	0.000
105	A	121	ALA	0	-0.006	-0.009	31.962	0.005	0.005	0.000	0.000	0.000	0.000
106	A	122	ALA	0	-0.028	-0.020	30.437	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	GLN	0	-0.070	-0.035	32.012	0.006	0.006	0.000	0.000	0.000	0.000
108	A	124	THR	0	-0.033	-0.013	34.838	0.009	0.009	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.874	-0.924	29.483	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.034	0.005	30.437	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	127	ASP	-1	-0.898	-0.949	25.576	-0.230	-0.230	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.040	-0.013	25.615	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.013	-0.001	26.751	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	130	THR	0	-0.063	-0.046	23.521	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.026	0.015	22.470	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	132	TYR	0	0.020	0.007	23.125	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.896	0.958	25.357	0.226	0.226	0.000	0.000	0.000	0.000
118	A	134	GLN	0	-0.037	-0.033	20.038	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.021	0.004	17.615	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	136	TYR	0	0.043	0.021	20.969	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	137	SER	0	0.028	0.008	24.128	0.003	0.003	0.000	0.000	0.000	0.000
122	A	138	ALA	0	-0.021	0.000	23.559	0.014	0.014	0.000	0.000	0.000	0.000
123	A	139	GLN	0	0.039	0.012	18.837	0.005	0.005	0.000	0.000	0.000	0.000
124	A	140	ARG	1	0.897	0.951	23.621	0.295	0.295	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.804	0.870	26.733	0.202	0.202	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.019	0.004	24.630	0.016	0.016	0.000	0.000	0.000	0.000
127	A	143	LEU	0	0.026	0.012	23.030	0.011	0.011	0.000	0.000	0.000	0.000
128	A	144	ALA	0	0.028	0.016	26.917	0.016	0.016	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.029	-0.032	29.782	0.014	0.014	0.000	0.000	0.000	0.000
130	A	146	GLU	-1	-0.847	-0.902	25.235	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.841	0.924	29.549	0.166	0.166	0.000	0.000	0.000	0.000
132	A	148	LEU	0	-0.012	-0.022	31.744	0.014	0.014	0.000	0.000	0.000	0.000
133	A	149	ARG	1	0.810	0.889	27.861	0.216	0.216	0.000	0.000	0.000	0.000
134	A	150	HIS	0	-0.014	-0.004	31.704	0.016	0.016	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.025	0.004	33.689	0.010	0.010	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.827	0.923	35.663	0.136	0.136	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.964	-0.981	32.867	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.056	-0.019	35.939	0.008	0.008	0.000	0.000	0.000	0.000
139	A	155	GLY	0	-0.029	-0.009	39.013	0.006	0.006	0.000	0.000	0.000	0.000
140	A	156	GLN	0	-0.073	-0.056	39.922	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.012	-0.004	38.347	0.000	0.000	0.000	0.000	0.000	0.000
142	A	158	ARG	1	0.871	0.925	42.009	0.087	0.087	0.000	0.000	0.000	0.000
143	A	159	PRO	0	0.070	0.009	41.107	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.871	-0.921	41.001	-0.091	-0.091	0.000	0.000	0.000	0.000
145	A	161	VAL	0	0.002	0.011	40.188	0.000	0.000	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.849	-0.924	36.378	-0.146	-0.146	0.000	0.000	0.000	0.000
147	A	163	VAL	0	0.013	-0.016	33.457	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	GLN	0	0.028	0.002	30.127	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	165	VAL	0	-0.003	0.011	34.873	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.011	0.003	37.531	0.001	0.001	0.000	0.000	0.000	0.000
151	A	167	VAL	0	-0.008	-0.007	32.364	0.000	0.000	0.000	0.000	0.000	0.000
152	A	168	ASP	-1	-0.828	-0.896	35.691	-0.162	-0.162	0.000	0.000	0.000	0.000
153	A	169	GLN	0	-0.029	-0.015	37.697	0.004	0.004	0.000	0.000	0.000	0.000
154	A	170	LEU	0	0.011	0.021	37.734	0.005	0.005	0.000	0.000	0.000	0.000
155	A	171	TRP	0	0.003	-0.016	34.001	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	GLY	0	-0.012	0.006	36.573	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.040	0.024	37.647	0.004	0.004	0.000	0.000	0.000	0.000
158	A	174	VAL	0	0.003	-0.001	38.186	0.005	0.005	0.000	0.000	0.000	0.000
159	A	175	TYR	0	-0.017	-0.022	31.402	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	176	HIS	0	0.009	0.014	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	ARG	1	0.829	0.906	41.102	0.098	0.098	0.000	0.000	0.000	0.000
162	A	178	LEU	0	-0.052	-0.026	37.401	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.060	-0.041	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.041	-0.008	40.482	0.003	0.003	0.000	0.000	0.000	0.000
165	A	181	PRO	0	-0.025	-0.003	43.679	0.002	0.002	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.917	-0.946	46.039	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	183	GLU	-1	-0.925	-0.963	48.011	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	184	PRO	0	-0.005	0.003	47.003	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.014	0.003	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.862	-0.937	44.018	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.760	-0.864	43.828	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	188	ALA	0	0.005	0.018	45.324	0.000	0.000	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.004	-0.002	42.616	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	VAL	0	0.017	0.002	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	THR	0	-0.031	-0.041	43.436	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	192	ALA	0	-0.006	0.007	45.549	0.001	0.001	0.000	0.000	0.000	0.000
177	A	193	LEU	0	-0.058	-0.014	41.615	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.006	-0.003	41.105	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	195	THR	0	0.018	0.009	43.768	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.026	-0.010	47.347	0.005	0.005	0.000	0.000	0.000	0.000
181	A	197	LEU	0	-0.038	-0.008	41.629	0.002	0.002	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.056	-0.028	41.854	0.001	0.001	0.000	0.000	0.000	0.000
183	A	199	ASP	-1	-0.826	-0.873	45.848	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	200	GLY	0	-0.010	0.017	49.045	0.004	0.004	0.000	0.000	0.000	0.000
185	A	201	VAL	0	0.003	-0.018	50.574	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	CYS	0	-0.059	-0.018	53.153	0.003	0.003	0.000	0.000	0.000	0.000
187	A	203	PRO	0	0.043	0.015	56.113	0.000	0.000	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.941	0.978	56.369	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)