FMO DATABASE

FMODB ID: YNVJ2

Calculation Name: 2O0Y-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O0Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q0S167

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:

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2665516.294158
FMO2-HF: Nuclear repulsion	2573906.929116
FMO2-HF: Total energy	-91609.365042
FMO2-MP2: Total energy	-91878.215207

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(B:17:ALA)

Summations of interaction energy for fragment #1(B:17:ALA)

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.
-12.747	-9.171	3.955	-3.051	-4.479	0.02

Interaction energy analysis for fragmet #1(B:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.022

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	B	19	VAL	0	0.082	0.038	2.842	-0.164	2.125	0.310	-1.028	-1.571	0.004
4	B	20	ARG	1	0.823	0.904	2.318	-9.929	-9.267	3.630	-1.741	-2.551	0.014
5	B	21	SER	0	-0.018	-0.030	3.961	-2.517	-1.892	0.015	-0.282	-0.357	0.002
6	B	22	VAL	0	0.033	0.012	5.796	-0.295	-0.295	0.000	0.000	0.000	0.000
7	B	23	THR	0	0.002	-0.010	6.734	-0.311	-0.311	0.000	0.000	0.000	0.000
8	B	24	ARG	1	0.891	0.961	5.009	-0.785	-0.785	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.020	-0.010	9.630	-0.187	-0.187	0.000	0.000	0.000	0.000
10	B	26	ILE	0	0.022	0.016	11.313	-0.077	-0.077	0.000	0.000	0.000	0.000
11	B	27	ASP	-1	-0.774	-0.880	10.743	0.891	0.891	0.000	0.000	0.000	0.000
12	B	28	LEU	0	-0.059	-0.046	13.080	-0.092	-0.092	0.000	0.000	0.000	0.000
13	B	29	LEU	0	-0.017	-0.011	15.634	-0.055	-0.055	0.000	0.000	0.000	0.000
14	B	30	GLU	-1	-0.893	-0.949	17.002	0.319	0.319	0.000	0.000	0.000	0.000
15	B	31	LEU	0	-0.066	-0.017	18.029	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	32	PHE	0	-0.079	-0.028	19.526	-0.034	-0.034	0.000	0.000	0.000	0.000
17	B	33	ASP	-1	-0.756	-0.863	23.265	0.165	0.165	0.000	0.000	0.000	0.000
18	B	34	ALA	0	0.030	0.003	26.282	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	35	ALA	0	-0.010	0.008	29.596	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	36	HIS	0	-0.129	-0.081	26.354	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	37	PRO	0	0.056	0.034	26.357	0.012	0.012	0.000	0.000	0.000	0.000
22	B	38	THR	0	-0.069	-0.055	26.228	0.000	0.000	0.000	0.000	0.000	0.000
23	B	39	ARG	1	0.847	0.925	22.260	-0.153	-0.153	0.000	0.000	0.000	0.000
24	B	40	SER	0	0.003	-0.037	24.345	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	41	LEU	0	0.003	-0.017	18.943	0.011	0.011	0.000	0.000	0.000	0.000
26	B	42	LYS	1	0.805	0.881	20.662	-0.078	-0.078	0.000	0.000	0.000	0.000
27	B	43	GLU	-1	-0.694	-0.808	21.756	0.126	0.126	0.000	0.000	0.000	0.000
28	B	44	LEU	0	0.032	0.030	17.836	0.020	0.020	0.000	0.000	0.000	0.000
29	B	45	VAL	0	-0.059	-0.022	17.090	0.031	0.031	0.000	0.000	0.000	0.000
30	B	46	GLU	-1	-0.813	-0.891	17.797	0.121	0.121	0.000	0.000	0.000	0.000
31	B	47	GLY	0	0.011	0.018	19.442	0.003	0.003	0.000	0.000	0.000	0.000
32	B	48	THR	0	-0.011	-0.023	13.628	0.021	0.021	0.000	0.000	0.000	0.000
33	B	49	LYS	1	0.869	0.931	14.360	-0.160	-0.160	0.000	0.000	0.000	0.000
34	B	50	LEU	0	0.001	0.010	9.887	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	51	PRO	0	0.032	0.002	11.547	-0.038	-0.038	0.000	0.000	0.000	0.000
36	B	52	LYS	1	1.055	1.027	13.857	-0.038	-0.038	0.000	0.000	0.000	0.000
37	B	53	THR	0	-0.001	-0.002	14.377	0.011	0.011	0.000	0.000	0.000	0.000
38	B	54	THR	0	-0.040	-0.024	9.002	-0.063	-0.063	0.000	0.000	0.000	0.000
39	B	55	VAL	0	0.039	0.030	11.963	0.009	0.009	0.000	0.000	0.000	0.000
40	B	56	VAL	0	0.032	0.009	14.330	0.001	0.001	0.000	0.000	0.000	0.000
41	B	57	ARG	1	0.932	0.978	8.948	0.135	0.135	0.000	0.000	0.000	0.000
42	B	58	LEU	0	-0.002	0.009	9.070	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	59	VAL	0	0.085	0.040	13.164	0.005	0.005	0.000	0.000	0.000	0.000
44	B	60	ALA	0	-0.001	0.011	16.855	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	61	THR	0	-0.041	-0.031	13.326	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	62	MET	0	-0.015	-0.008	14.892	0.010	0.010	0.000	0.000	0.000	0.000
47	B	63	CYS	0	-0.050	-0.013	17.373	0.000	0.000	0.000	0.000	0.000	0.000
48	B	64	ALA	0	-0.007	0.005	19.096	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	65	ARG	1	0.804	0.894	17.751	-0.094	-0.094	0.000	0.000	0.000	0.000
50	B	66	SER	0	0.016	0.001	20.122	0.008	0.008	0.000	0.000	0.000	0.000
51	B	67	VAL	0	-0.010	-0.002	17.538	0.004	0.004	0.000	0.000	0.000	0.000
52	B	68	LEU	0	0.014	0.013	18.265	0.011	0.011	0.000	0.000	0.000	0.000
53	B	69	THR	0	-0.006	-0.028	21.689	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	70	SER	0	-0.021	-0.001	24.365	0.003	0.003	0.000	0.000	0.000	0.000
55	B	71	ARG	1	0.889	0.932	25.803	-0.077	-0.077	0.000	0.000	0.000	0.000
56	B	72	ALA	0	0.025	0.005	29.371	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	73	ASP	-1	-0.789	-0.842	30.283	0.064	0.064	0.000	0.000	0.000	0.000
58	B	74	GLY	0	-0.013	0.000	28.493	0.001	0.001	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.121	-0.080	26.115	0.007	0.007	0.000	0.000	0.000	0.000
60	B	76	TYR	0	-0.028	-0.040	22.190	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	77	SER	0	0.044	0.018	24.782	0.001	0.001	0.000	0.000	0.000	0.000
62	B	78	LEU	0	0.054	0.019	21.767	0.002	0.002	0.000	0.000	0.000	0.000
63	B	79	GLY	0	-0.004	0.016	23.486	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	80	PRO	0	0.031	-0.012	25.115	0.007	0.007	0.000	0.000	0.000	0.000
65	B	81	GLU	-1	-0.780	-0.844	21.042	0.094	0.094	0.000	0.000	0.000	0.000
66	B	82	MET	0	-0.015	-0.013	20.606	0.005	0.005	0.000	0.000	0.000	0.000
67	B	83	LEU	0	0.032	0.017	24.420	0.002	0.002	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.805	0.899	23.441	-0.090	-0.090	0.000	0.000	0.000	0.000
69	B	85	TRP	0	0.004	-0.005	20.677	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	86	VAL	0	0.042	0.035	26.923	0.000	0.000	0.000	0.000	0.000	0.000
71	B	87	ARG	1	0.956	0.974	30.081	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	88	LEU	0	-0.008	-0.008	26.214	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	89	ALA	0	0.056	0.040	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	90	GLY	0	0.031	0.016	30.013	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	91	ARG	1	0.861	0.927	33.159	-0.070	-0.070	0.000	0.000	0.000	0.000
76	B	92	THR	0	-0.077	-0.067	30.088	0.000	0.000	0.000	0.000	0.000	0.000
77	B	93	TRP	0	-0.024	-0.003	31.615	0.001	0.001	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.013	0.003	32.831	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	95	PRO	0	0.003	0.011	33.662	0.006	0.006	0.000	0.000	0.000	0.000
80	B	96	PRO	0	0.041	0.023	32.840	0.002	0.002	0.000	0.000	0.000	0.000
81	B	97	GLU	-1	-0.849	-0.925	34.340	0.070	0.070	0.000	0.000	0.000	0.000
82	B	98	GLU	-1	-0.910	-0.948	35.279	0.091	0.091	0.000	0.000	0.000	0.000
83	B	99	VAL	0	0.012	0.004	37.458	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	100	VAL	0	-0.018	-0.007	38.100	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	101	ASP	-1	-0.864	-0.930	39.884	0.065	0.065	0.000	0.000	0.000	0.000
86	B	102	ILE	0	0.011	0.020	41.251	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	103	MET	0	-0.035	-0.020	42.874	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	104	ARG	1	0.810	0.869	40.859	-0.065	-0.065	0.000	0.000	0.000	0.000
89	B	105	GLN	0	-0.082	-0.050	46.427	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	106	LEU	0	0.064	0.039	48.065	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	107	SER	0	-0.035	-0.016	49.433	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	108	ALA	0	-0.058	-0.030	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	109	ASP	-1	-0.846	-0.909	51.390	0.043	0.043	0.000	0.000	0.000	0.000
94	B	110	THR	0	-0.052	-0.035	53.403	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	111	GLY	0	0.008	0.000	55.234	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	112	GLU	-1	-0.764	-0.819	54.481	0.033	0.033	0.000	0.000	0.000	0.000
97	B	113	THR	0	-0.016	-0.004	50.100	0.001	0.001	0.000	0.000	0.000	0.000
98	B	114	VAL	0	0.020	0.026	46.947	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	115	ASN	0	-0.051	-0.036	46.648	0.001	0.001	0.000	0.000	0.000	0.000
100	B	116	LEU	0	0.069	0.037	40.201	0.000	0.000	0.000	0.000	0.000	0.000
101	B	117	TYR	0	0.002	-0.014	43.235	0.000	0.000	0.000	0.000	0.000	0.000
102	B	118	ILE	0	0.058	0.029	39.036	0.002	0.002	0.000	0.000	0.000	0.000
103	B	119	ARG	1	0.883	0.942	42.598	-0.059	-0.059	0.000	0.000	0.000	0.000
104	B	120	GLN	0	-0.032	-0.023	39.132	0.001	0.001	0.000	0.000	0.000	0.000
105	B	121	GLY	0	-0.001	0.000	42.812	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	122	LEU	0	0.052	0.023	44.745	0.001	0.001	0.000	0.000	0.000	0.000
107	B	123	SER	0	-0.019	-0.010	46.826	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	124	ARG	1	0.868	0.939	46.233	-0.038	-0.038	0.000	0.000	0.000	0.000
109	B	125	VAL	0	0.000	0.003	42.644	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	126	VAL	0	0.000	0.012	44.036	0.002	0.002	0.000	0.000	0.000	0.000
111	B	127	VAL	0	-0.009	-0.014	39.129	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	128	ALA	0	0.037	0.022	39.852	0.003	0.003	0.000	0.000	0.000	0.000
113	B	129	GLN	0	-0.084	-0.072	41.798	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	130	CYS	0	-0.037	0.008	44.623	0.002	0.002	0.000	0.000	0.000	0.000
115	B	131	GLU	-1	-0.777	-0.863	47.010	0.038	0.038	0.000	0.000	0.000	0.000
116	B	132	SER	0	0.003	0.007	50.449	0.000	0.000	0.000	0.000	0.000	0.000
117	B	133	THR	0	-0.021	-0.035	53.354	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	134	ALA	0	-0.015	0.012	55.580	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	135	THR	0	-0.015	-0.020	57.855	0.001	0.001	0.000	0.000	0.000	0.000
120	B	136	VAL	0	0.001	0.012	60.364	0.000	0.000	0.000	0.000	0.000	0.000
121	B	137	ARG	1	0.826	0.884	52.931	-0.036	-0.036	0.000	0.000	0.000	0.000
122	B	138	SER	0	0.010	0.020	53.532	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	139	VAL	0	0.018	0.013	52.232	0.001	0.001	0.000	0.000	0.000	0.000
124	B	140	ILE	0	-0.015	0.002	49.231	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	141	PRO	0	0.016	0.018	48.320	0.002	0.002	0.000	0.000	0.000	0.000
126	B	142	LEU	0	0.044	0.014	42.426	0.001	0.001	0.000	0.000	0.000	0.000
127	B	143	GLY	0	-0.047	-0.025	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	144	VAL	0	-0.051	-0.021	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.023	-0.005	46.019	0.001	0.001	0.000	0.000	0.000	0.000
130	B	146	TYR	0	0.007	-0.007	47.683	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	147	PRO	0	0.059	0.035	50.179	0.002	0.002	0.000	0.000	0.000	0.000
132	B	148	LEU	0	-0.017	-0.010	47.818	0.000	0.000	0.000	0.000	0.000	0.000
133	B	149	TRP	0	-0.001	-0.002	52.003	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	ALA	0	-0.022	0.004	55.446	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	151	GLY	0	-0.022	-0.025	54.840	0.001	0.001	0.000	0.000	0.000	0.000
136	B	152	ALA	0	-0.003	-0.004	54.216	0.001	0.001	0.000	0.000	0.000	0.000
137	B	153	ALA	0	0.046	0.014	49.086	0.001	0.001	0.000	0.000	0.000	0.000
138	B	154	GLY	0	-0.017	0.000	49.516	0.002	0.002	0.000	0.000	0.000	0.000
139	B	155	LYS	1	0.862	0.884	50.670	-0.034	-0.034	0.000	0.000	0.000	0.000
140	B	156	ILE	0	-0.004	0.014	47.431	0.000	0.000	0.000	0.000	0.000	0.000
141	B	157	LEU	0	-0.016	-0.016	44.329	0.002	0.002	0.000	0.000	0.000	0.000
142	B	158	LEU	0	-0.013	-0.011	46.875	0.002	0.002	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.024	0.005	47.861	0.000	0.000	0.000	0.000	0.000	0.000
144	B	160	ALA	0	-0.021	0.004	43.604	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	ALA	0	-0.014	-0.011	44.796	0.002	0.002	0.000	0.000	0.000	0.000
146	B	162	PRO	0	0.024	0.014	47.348	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	163	GLU	-1	-0.857	-0.937	45.724	0.050	0.050	0.000	0.000	0.000	0.000
148	B	164	LEU	0	-0.025	-0.015	46.044	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	165	ILE	0	0.000	0.012	50.477	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	166	ASP	-1	-0.792	-0.882	53.571	0.032	0.032	0.000	0.000	0.000	0.000
151	B	167	ASP	-1	-0.902	-0.943	51.238	0.035	0.035	0.000	0.000	0.000	0.000
152	B	168	VAL	0	-0.061	-0.038	51.199	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	169	ALA	0	0.017	0.008	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	170	ALA	0	-0.038	-0.002	56.483	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	171	ASP	-1	-0.926	-0.954	54.114	0.034	0.034	0.000	0.000	0.000	0.000
156	B	172	SER	0	-0.049	-0.024	56.408	0.000	0.000	0.000	0.000	0.000	0.000
157	B	173	PRO	0	-0.041	-0.021	59.117	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	174	HIS	0	-0.073	-0.042	60.798	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.038	0.028	64.279	0.000	0.000	0.000	0.000	0.000	0.000
160	B	176	PRO	0	-0.014	-0.027	64.022	0.001	0.001	0.000	0.000	0.000	0.000
161	B	177	GLU	-1	-0.866	-0.938	63.717	0.025	0.025	0.000	0.000	0.000	0.000
162	B	178	PHE	0	0.015	0.010	58.637	0.001	0.001	0.000	0.000	0.000	0.000
163	B	179	ALA	0	0.010	0.002	59.342	0.001	0.001	0.000	0.000	0.000	0.000
164	B	180	ASP	-1	-0.841	-0.921	59.241	0.030	0.030	0.000	0.000	0.000	0.000
165	B	181	GLN	0	-0.019	-0.002	61.155	0.001	0.001	0.000	0.000	0.000	0.000
166	B	182	LEU	0	-0.050	-0.017	55.146	0.001	0.001	0.000	0.000	0.000	0.000
167	B	183	ARG	1	0.786	0.854	55.581	-0.032	-0.032	0.000	0.000	0.000	0.000
168	B	184	GLU	-1	-0.937	-0.970	57.322	0.030	0.030	0.000	0.000	0.000	0.000
169	B	185	LYN	0	0.053	0.044	58.438	0.001	0.001	0.000	0.000	0.000	0.000
170	B	186	VAL	0	-0.053	-0.018	52.442	0.001	0.001	0.000	0.000	0.000	0.000
171	B	187	GLU	-1	-0.851	-0.910	54.391	0.042	0.042	0.000	0.000	0.000	0.000
172	B	188	ASP	-1	-0.806	-0.873	56.256	0.034	0.034	0.000	0.000	0.000	0.000
173	B	189	GLY	0	-0.021	-0.021	54.986	0.000	0.000	0.000	0.000	0.000	0.000
174	B	190	ARG	1	0.787	0.869	49.618	-0.044	-0.044	0.000	0.000	0.000	0.000
175	B	191	GLU	-1	-0.995	-0.989	53.244	0.036	0.036	0.000	0.000	0.000	0.000
176	B	192	ARG	1	0.710	0.836	55.904	-0.036	-0.036	0.000	0.000	0.000	0.000
177	B	193	GLY	0	-0.005	0.006	51.976	0.000	0.000	0.000	0.000	0.000	0.000
178	B	194	TYR	0	-0.036	-0.031	51.465	0.002	0.002	0.000	0.000	0.000	0.000
179	B	195	GLN	0	0.016	0.022	53.364	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	196	LEU	0	-0.008	-0.011	55.256	0.001	0.001	0.000	0.000	0.000	0.000
181	B	197	VAL	0	-0.023	0.000	57.423	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	198	HIS	0	0.081	0.039	59.889	0.000	0.000	0.000	0.000	0.000	0.000
183	B	199	GLY	0	-0.039	-0.015	62.447	0.000	0.000	0.000	0.000	0.000	0.000
184	B	200	GLU	-1	-0.807	-0.891	58.460	0.033	0.033	0.000	0.000	0.000	0.000
185	B	201	ARG	1	0.773	0.892	54.985	-0.035	-0.035	0.000	0.000	0.000	0.000
186	B	202	GLU	-1	-0.769	-0.876	58.639	0.032	0.032	0.000	0.000	0.000	0.000
187	B	203	LEU	0	0.032	0.021	62.091	0.000	0.000	0.000	0.000	0.000	0.000
188	B	204	GLY	0	0.002	0.004	64.952	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	SER	0	-0.049	-0.018	59.348	0.001	0.001	0.000	0.000	0.000	0.000
190	B	206	SER	0	0.026	-0.021	59.932	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	207	GLY	0	-0.032	-0.012	55.950	0.001	0.001	0.000	0.000	0.000	0.000
192	B	208	LEU	0	-0.014	0.013	53.900	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	209	SER	0	-0.052	-0.047	49.874	0.002	0.002	0.000	0.000	0.000	0.000
194	B	210	PHE	0	0.109	0.045	48.527	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	211	PRO	0	-0.008	-0.005	45.972	0.001	0.001	0.000	0.000	0.000	0.000
196	B	212	LEU	0	-0.027	0.003	41.497	0.000	0.000	0.000	0.000	0.000	0.000
197	B	213	VAL	0	-0.003	-0.016	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	214	ASP	-1	-0.698	-0.803	35.793	0.090	0.090	0.000	0.000	0.000	0.000
199	B	215	SER	0	-0.027	-0.040	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	216	HIS	0	-0.138	-0.063	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	217	GLY	0	0.026	0.013	38.702	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	218	THR	0	-0.094	-0.071	38.577	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	219	VAL	0	-0.020	-0.008	40.776	0.003	0.003	0.000	0.000	0.000	0.000
204	B	220	VAL	0	-0.025	-0.006	37.605	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	221	ALA	0	-0.046	-0.027	40.617	0.000	0.000	0.000	0.000	0.000	0.000
206	B	222	ALA	0	0.006	0.004	42.498	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	223	LEU	0	0.036	0.049	44.972	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	224	THR	0	-0.043	-0.035	46.714	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	225	LEU	0	0.040	0.044	49.954	0.000	0.000	0.000	0.000	0.000	0.000
210	B	226	GLY	0	-0.017	-0.025	52.739	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	227	GLY	0	-0.010	-0.010	55.053	0.000	0.000	0.000	0.000	0.000	0.000
212	B	228	PRO	0	-0.019	0.006	58.211	0.000	0.000	0.000	0.000	0.000	0.000
213	B	229	THR	0	0.043	-0.010	62.037	0.000	0.000	0.000	0.000	0.000	0.000
214	B	230	GLY	0	-0.043	-0.021	63.982	0.000	0.000	0.000	0.000	0.000	0.000
215	B	231	ARG	1	0.719	0.819	58.545	-0.032	-0.032	0.000	0.000	0.000	0.000
216	B	232	PHE	0	-0.017	-0.006	56.625	0.001	0.001	0.000	0.000	0.000	0.000
217	B	233	THR	0	-0.003	-0.030	62.338	0.000	0.000	0.000	0.000	0.000	0.000
218	B	234	GLU	-1	-0.888	-0.936	64.312	0.029	0.029	0.000	0.000	0.000	0.000
219	B	235	ASP	-1	-0.882	-0.932	65.428	0.027	0.027	0.000	0.000	0.000	0.000
220	B	236	ARG	1	0.829	0.920	60.166	-0.031	-0.031	0.000	0.000	0.000	0.000
221	B	237	THR	0	-0.006	-0.011	60.089	0.001	0.001	0.000	0.000	0.000	0.000
222	B	238	PRO	0	0.033	0.020	59.195	0.002	0.002	0.000	0.000	0.000	0.000
223	B	239	HIS	0	0.030	0.015	57.034	0.001	0.001	0.000	0.000	0.000	0.000
224	B	240	TYR	0	-0.019	-0.030	56.005	0.001	0.001	0.000	0.000	0.000	0.000
225	B	241	ILE	0	-0.036	-0.008	54.581	0.002	0.002	0.000	0.000	0.000	0.000
226	B	242	GLU	-1	-0.957	-0.967	53.961	0.040	0.040	0.000	0.000	0.000	0.000
227	B	243	CYS	0	0.000	-0.004	52.383	0.002	0.002	0.000	0.000	0.000	0.000
228	B	244	THR	0	-0.035	-0.055	50.091	0.002	0.002	0.000	0.000	0.000	0.000
229	B	245	ARG	1	0.881	0.938	49.217	-0.045	-0.045	0.000	0.000	0.000	0.000
230	B	246	ALA	0	0.018	0.020	48.368	0.003	0.003	0.000	0.000	0.000	0.000
231	B	247	ALA	0	0.053	0.021	46.022	0.003	0.003	0.000	0.000	0.000	0.000
232	B	248	ALA	0	0.000	-0.015	44.590	0.004	0.004	0.000	0.000	0.000	0.000
233	B	249	GLU	-1	-0.873	-0.927	43.854	0.057	0.057	0.000	0.000	0.000	0.000
234	B	250	GLU	-1	-0.932	-0.971	42.596	0.064	0.064	0.000	0.000	0.000	0.000
235	B	251	ILE	0	-0.031	-0.024	39.884	0.005	0.005	0.000	0.000	0.000	0.000
236	B	252	SER	0	-0.028	-0.027	39.013	0.005	0.005	0.000	0.000	0.000	0.000
237	B	253	ALA	0	-0.067	-0.018	38.505	0.004	0.004	0.000	0.000	0.000	0.000
238	B	254	ILE	0	-0.062	-0.017	35.273	0.005	0.005	0.000	0.000	0.000	0.000
239	B	255	GLY	0	0.024	0.030	34.497	0.008	0.008	0.000	0.000	0.000	0.000
240	B	256	LEU	0	-0.024	-0.035	34.930	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	257	PRO	0	0.040	0.008	29.174	0.000	0.000	0.000	0.000	0.000	0.000
242	B	258	GLY	0	-0.039	-0.013	30.841	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	259	LEU	0	-0.049	-0.012	31.527	-0.007	-0.007	0.000	0.000	0.000	0.000
244	B	260	ASP	-1	-0.905	-0.953	31.276	0.122	0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:ALA)