FMO DATABASE

FMODB ID: 5JZ4Z

Calculation Name: 2OER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OER

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3U1

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1896959.579247
FMO2-HF: Nuclear repulsion	1824633.732969
FMO2-HF: Total energy	-72325.846278
FMO2-MP2: Total energy	-72539.529798

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:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
-10.135	-5.589	1.377	-2.236	-3.687	0.014

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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	23	LEU	0	0.022	0.027	3.068	-1.839	0.186	0.065	-0.897	-1.192	0.003
4	A	24	VAL	0	0.009	0.003	2.651	-6.290	-4.375	1.310	-1.107	-2.118	0.010
5	A	25	ALA	0	0.023	0.011	4.008	-1.705	-1.273	0.002	-0.213	-0.222	0.001
6	A	26	SER	0	-0.001	-0.004	5.876	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.008	-0.003	6.670	-0.330	-0.330	0.000	0.000	0.000	0.000
8	A	28	LEU	0	-0.017	-0.017	7.044	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.873	-0.920	9.804	0.106	0.106	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.036	0.019	11.853	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	31	ALA	0	-0.037	-0.028	12.686	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.035	0.013	13.655	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	33	GLN	0	0.006	0.001	15.162	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	34	VAL	0	-0.036	0.002	17.287	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	35	LEU	0	-0.015	-0.016	18.329	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.038	0.020	19.856	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	37	SER	0	-0.074	-0.054	21.266	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.867	-0.925	22.752	0.279	0.279	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.018	0.023	23.357	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	40	ALA	0	0.048	0.013	22.315	0.024	0.024	0.000	0.000	0.000	0.000
21	A	41	GLN	0	-0.003	-0.002	23.336	0.013	0.013	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.803	0.883	25.024	-0.227	-0.227	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.025	0.043	15.627	0.022	0.022	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.005	-0.027	20.405	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	45	THR	0	0.062	0.023	15.119	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.001	-0.007	16.407	0.068	0.068	0.000	0.000	0.000	0.000
27	A	47	ARG	1	0.888	0.958	18.286	-0.288	-0.288	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.008	0.014	13.016	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.024	-0.015	13.579	0.078	0.078	0.000	0.000	0.000	0.000
30	A	50	GLU	-1	-0.912	-0.952	14.659	0.500	0.500	0.000	0.000	0.000	0.000
31	A	51	ARG	1	0.809	0.903	16.461	-0.333	-0.333	0.000	0.000	0.000	0.000
32	A	52	ALA	0	-0.007	-0.007	11.160	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	53	GLY	0	-0.012	0.021	12.475	0.085	0.085	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.055	-0.029	9.902	0.057	0.057	0.000	0.000	0.000	0.000
35	A	55	SER	0	0.032	0.008	13.331	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.052	0.004	13.669	0.140	0.140	0.000	0.000	0.000	0.000
37	A	57	GLY	0	-0.027	-0.008	14.467	0.050	0.050	0.000	0.000	0.000	0.000
38	A	58	SER	0	0.001	0.001	9.682	0.115	0.115	0.000	0.000	0.000	0.000
39	A	59	LEU	0	0.032	0.017	9.907	0.291	0.291	0.000	0.000	0.000	0.000
40	A	60	TYR	0	-0.028	-0.027	10.748	0.079	0.079	0.000	0.000	0.000	0.000
41	A	61	GLN	0	-0.037	0.000	8.786	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	62	TYR	0	-0.035	-0.011	4.041	0.606	0.780	0.000	-0.019	-0.155	0.000
43	A	63	PHE	0	0.014	-0.005	7.728	-0.260	-0.260	0.000	0.000	0.000	0.000
44	A	64	PRO	0	0.021	0.013	11.812	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	65	ASN	0	-0.022	-0.022	14.968	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	66	LYS	1	0.858	0.914	16.103	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	67	ALA	0	0.077	0.035	17.176	0.014	0.014	0.000	0.000	0.000	0.000
48	A	68	ALA	0	-0.018	0.001	13.814	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	69	ILE	0	-0.006	0.001	11.963	0.010	0.010	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.001	0.005	13.471	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.055	0.022	15.691	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	72	ARG	1	0.808	0.894	6.187	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.010	-0.017	12.119	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	74	GLN	0	0.027	0.008	14.221	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.004	0.008	13.706	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.774	-0.875	10.132	-0.243	-0.243	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.721	-0.806	13.725	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	78	TRP	0	-0.038	-0.025	17.183	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.810	0.906	10.507	0.340	0.340	0.000	0.000	0.000	0.000
60	A	80	ARG	1	0.701	0.810	16.186	0.008	0.008	0.000	0.000	0.000	0.000
61	A	81	THR	0	0.016	-0.011	17.519	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	82	THR	0	-0.021	-0.024	20.295	0.002	0.002	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.823	0.910	18.674	0.265	0.265	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.004	-0.001	21.073	0.005	0.005	0.000	0.000	0.000	0.000
65	A	85	LEU	0	0.012	-0.011	22.807	0.009	0.009	0.000	0.000	0.000	0.000
66	A	86	GLY	0	0.036	0.025	24.990	0.008	0.008	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.837	-0.909	22.411	-0.216	-0.216	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.077	-0.044	25.899	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.021	-0.009	28.592	0.009	0.009	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.921	-0.957	27.523	-0.162	-0.162	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.808	-0.852	29.619	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	92	THR	0	0.019	0.004	30.945	0.007	0.007	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.147	-0.091	32.751	0.006	0.006	0.000	0.000	0.000	0.000
74	A	94	ARG	1	0.878	0.930	32.159	0.093	0.093	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.064	0.026	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	96	PRO	0	0.049	0.020	37.416	0.000	0.000	0.000	0.000	0.000	0.000
77	A	97	LEU	0	0.042	0.021	37.479	0.000	0.000	0.000	0.000	0.000	0.000
78	A	98	GLU	-1	-0.888	-0.953	36.672	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.695	0.830	33.177	0.093	0.093	0.000	0.000	0.000	0.000
80	A	100	LEU	0	0.057	0.031	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.828	0.867	34.273	0.032	0.032	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.840	0.909	28.833	0.098	0.098	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.023	0.022	28.853	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.002	-0.005	29.952	0.003	0.003	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.009	-0.003	30.218	0.006	0.006	0.000	0.000	0.000	0.000
86	A	106	ALA	0	-0.019	-0.011	26.033	0.005	0.005	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.011	-0.004	26.402	0.004	0.004	0.000	0.000	0.000	0.000
88	A	108	VAL	0	0.005	-0.002	27.779	0.009	0.009	0.000	0.000	0.000	0.000
89	A	109	ARG	1	0.750	0.853	25.707	0.022	0.022	0.000	0.000	0.000	0.000
90	A	110	SER	0	0.017	0.003	22.530	0.009	0.009	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.804	-0.923	24.203	0.022	0.022	0.000	0.000	0.000	0.000
92	A	112	CYS	0	-0.052	-0.026	26.650	0.014	0.014	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.875	-0.905	20.873	0.028	0.028	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.832	-0.928	21.637	0.033	0.033	0.000	0.000	0.000	0.000
95	A	115	ALA	0	-0.004	0.014	23.041	0.019	0.019	0.000	0.000	0.000	0.000
96	A	116	ALA	0	-0.015	-0.010	22.836	0.015	0.015	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.002	-0.011	17.845	0.030	0.030	0.000	0.000	0.000	0.000
98	A	118	ARG	1	0.890	0.931	21.449	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.021	-0.013	24.405	0.008	0.008	0.000	0.000	0.000	0.000
100	A	120	ALA	0	-0.015	-0.009	21.222	0.010	0.010	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.013	-0.011	19.225	0.018	0.018	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.003	0.025	22.990	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.848	-0.921	24.406	0.239	0.239	0.000	0.000	0.000	0.000
104	A	124	ALA	0	-0.031	-0.015	21.036	0.007	0.007	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.012	-0.009	22.068	0.015	0.015	0.000	0.000	0.000	0.000
106	A	126	PRO	0	-0.026	-0.005	24.134	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.008	-0.022	27.284	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	128	TYR	0	0.000	-0.012	22.114	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.785	0.888	26.086	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.908	-0.954	27.711	0.067	0.067	0.000	0.000	0.000	0.000
111	A	131	ALA	0	-0.011	0.011	25.728	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	132	ASP	-1	-0.922	-0.968	25.740	0.009	0.009	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.794	-0.869	20.123	0.048	0.048	0.000	0.000	0.000	0.000
114	A	134	ALA	0	0.090	0.021	24.401	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.824	0.898	25.297	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	136	GLU	-1	-0.941	-0.957	24.069	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	137	VAL	0	0.020	0.012	21.865	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	138	LYS	1	0.945	0.965	24.566	0.014	0.014	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.021	0.008	27.970	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.874	-0.946	25.258	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.025	0.012	27.097	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.005	-0.001	28.019	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ARG	1	0.902	0.958	30.027	0.079	0.079	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.040	0.020	27.115	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	PHE	0	0.012	0.007	30.551	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.031	-0.039	33.118	0.001	0.001	0.000	0.000	0.000	0.000
127	A	147	ALA	0	-0.074	-0.022	32.948	0.002	0.002	0.000	0.000	0.000	0.000
128	A	148	PHE	0	0.012	0.010	33.532	0.002	0.002	0.000	0.000	0.000	0.000
129	A	149	LEU	0	0.026	0.014	35.369	0.003	0.003	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.755	0.867	37.546	0.076	0.076	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.855	-0.882	36.429	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.032	-0.028	39.086	0.003	0.003	0.000	0.000	0.000	0.000
133	A	153	LEU	0	0.003	0.018	40.977	0.004	0.004	0.000	0.000	0.000	0.000
134	A	154	PRO	0	0.003	0.009	43.996	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.959	-0.990	45.389	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	156	VAL	0	0.009	0.025	46.020	0.002	0.002	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.019	0.015	46.976	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	158	GLU	-1	-0.757	-0.865	42.058	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.037	-0.006	44.335	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.879	-0.944	45.506	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	161	ARG	1	0.811	0.893	41.705	0.057	0.057	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.021	-0.022	40.723	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.004	0.000	40.771	0.001	0.001	0.000	0.000	0.000	0.000
144	A	164	ALA	0	0.038	0.019	42.150	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.056	0.012	38.314	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	ASP	-1	-0.878	-0.922	37.265	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.020	0.007	38.063	0.004	0.004	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.001	0.005	37.659	0.004	0.004	0.000	0.000	0.000	0.000
149	A	169	THR	0	-0.021	-0.028	33.313	0.003	0.003	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.057	-0.032	34.161	0.004	0.004	0.000	0.000	0.000	0.000
151	A	171	THR	0	-0.044	-0.032	36.171	0.006	0.006	0.000	0.000	0.000	0.000
152	A	172	LEU	0	-0.017	-0.001	31.670	0.004	0.004	0.000	0.000	0.000	0.000
153	A	173	GLY	0	0.013	0.002	31.667	0.004	0.004	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.035	-0.014	32.635	0.007	0.007	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.000	-0.005	35.373	0.006	0.006	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.026	0.013	32.195	0.004	0.004	0.000	0.000	0.000	0.000
157	A	177	LYN	0	0.065	0.061	28.067	0.010	0.010	0.000	0.000	0.000	0.000
158	A	178	GLN	0	-0.061	-0.030	31.629	0.004	0.004	0.000	0.000	0.000	0.000
159	A	179	PHE	0	-0.030	-0.015	32.162	0.006	0.006	0.000	0.000	0.000	0.000
160	A	180	SER	0	-0.017	-0.021	29.014	0.006	0.006	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.904	-0.937	30.663	0.048	0.048	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.067	-0.037	32.857	0.002	0.002	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.020	-0.018	30.613	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	ARG	1	0.804	0.914	30.862	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.052	-0.051	31.091	0.003	0.003	0.000	0.000	0.000	0.000
166	A	186	GLU	-1	-0.767	-0.890	28.749	0.013	0.013	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.002	-0.002	32.147	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.844	-0.883	34.914	0.037	0.037	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.018	0.009	28.934	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.857	-0.918	32.422	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.966	0.987	34.456	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	192	TYR	0	-0.043	-0.014	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	ALA	0	0.019	0.009	33.161	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.963	-0.978	35.238	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	195	ALA	0	0.023	0.009	38.231	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	196	LEU	0	-0.005	-0.002	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.014	0.004	36.543	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.804	-0.871	38.339	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	199	MET	0	-0.048	-0.009	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.003	-0.010	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	201	CYS	0	-0.051	-0.031	39.502	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.009	0.005	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	203	TYR	0	-0.013	-0.002	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	204	LEU	0	0.001	-0.007	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	ALA	0	-0.005	-0.014	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.000	0.005	46.058	0.000	0.000	0.000	0.000	0.000	0.000
187	A	207	LEU	0	-0.065	-0.036	43.976	0.000	0.000	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.014	0.008	47.404	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-1.043	-1.001	48.174	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)