FMO DATABASE

FMODB ID: YZL22

Calculation Name: 2PTG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PTG

Chain ID: A

ChEMBL ID:

UniProt ID: Q0VIP6

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:

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550391.030931
FMO2-HF: Nuclear repulsion	2466838.982037
FMO2-HF: Total energy	-83552.048894
FMO2-MP2: Total energy	-83798.366269

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:93:PRO)

Summations of interaction energy for fragment #1(A:93:PRO)

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.
-3.756	-0.602	0.123	-1.456	-1.82	0.004

Interaction energy analysis for fragmet #1(A:93:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.007

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	95	PRO	0	-0.024	0.000	2.981	-2.384	0.706	0.124	-1.450	-1.764	0.004
4	A	96	VAL	0	0.020	-0.007	5.594	-0.963	-0.899	-0.001	-0.006	-0.056	0.000
5	A	97	ASP	-1	-0.819	-0.872	9.259	0.445	0.445	0.000	0.000	0.000	0.000
6	A	98	LEU	0	-0.012	-0.022	11.542	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	99	ARG	1	0.869	0.909	13.480	-0.531	-0.531	0.000	0.000	0.000	0.000
8	A	100	GLY	0	-0.034	0.002	17.062	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	101	LYS	1	0.815	0.902	16.890	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	102	THR	0	0.009	-0.003	19.854	0.003	0.003	0.000	0.000	0.000	0.000
11	A	103	ALA	0	0.012	0.000	20.962	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	104	PHE	0	0.026	0.018	23.078	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	105	VAL	0	-0.003	-0.009	22.711	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	106	ALA	0	0.053	0.030	25.761	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	107	GLY	0	0.045	0.031	27.901	0.001	0.001	0.000	0.000	0.000	0.000
16	A	108	VAL	0	-0.048	-0.010	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	109	ALA	0	0.013	0.005	28.802	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	110	ASP	-1	-0.823	-0.921	29.239	0.056	0.056	0.000	0.000	0.000	0.000
19	A	111	SER	0	-0.016	-0.018	27.162	0.004	0.004	0.000	0.000	0.000	0.000
20	A	112	ASN	0	-0.051	-0.031	25.295	0.008	0.008	0.000	0.000	0.000	0.000
21	A	113	GLY	0	0.074	0.054	25.205	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	114	TYR	0	0.002	-0.038	21.599	0.013	0.013	0.000	0.000	0.000	0.000
23	A	115	GLY	0	0.024	0.013	21.986	0.013	0.013	0.000	0.000	0.000	0.000
24	A	116	TRP	0	0.043	0.026	23.102	0.015	0.015	0.000	0.000	0.000	0.000
25	A	117	ALA	0	0.013	-0.001	19.162	0.016	0.016	0.000	0.000	0.000	0.000
26	A	118	ILE	0	0.027	0.009	18.294	0.028	0.028	0.000	0.000	0.000	0.000
27	A	119	CYS	0	-0.056	-0.015	18.767	0.024	0.024	0.000	0.000	0.000	0.000
28	A	120	LYS	1	0.815	0.898	18.190	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	121	LEU	0	-0.013	-0.005	12.572	0.036	0.036	0.000	0.000	0.000	0.000
30	A	122	LEU	0	0.003	-0.003	14.649	0.064	0.064	0.000	0.000	0.000	0.000
31	A	123	ARG	1	0.866	0.932	16.877	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	124	ALA	0	-0.045	-0.019	13.952	0.009	0.009	0.000	0.000	0.000	0.000
33	A	125	ALA	0	-0.006	0.003	12.703	0.061	0.061	0.000	0.000	0.000	0.000
34	A	126	GLY	0	-0.005	-0.013	13.652	0.026	0.026	0.000	0.000	0.000	0.000
35	A	127	ALA	0	-0.016	0.009	16.827	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	128	ARG	1	0.851	0.904	18.935	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	129	VAL	0	-0.023	-0.010	20.665	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	130	LEU	0	0.017	0.015	23.418	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	131	VAL	0	0.003	-0.010	25.973	0.004	0.004	0.000	0.000	0.000	0.000
40	A	132	GLY	0	0.035	0.017	28.320	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	133	THR	0	-0.043	-0.039	30.983	0.001	0.001	0.000	0.000	0.000	0.000
42	A	134	TRP	0	0.044	0.018	32.771	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	135	PRO	0	0.016	0.011	35.986	0.001	0.001	0.000	0.000	0.000	0.000
44	A	136	PRO	0	0.000	-0.005	38.940	0.001	0.001	0.000	0.000	0.000	0.000
45	A	137	VAL	0	0.021	0.011	34.169	0.000	0.000	0.000	0.000	0.000	0.000
46	A	138	TYR	0	0.021	0.021	34.955	0.003	0.003	0.000	0.000	0.000	0.000
47	A	139	SER	0	0.002	-0.005	36.223	0.001	0.001	0.000	0.000	0.000	0.000
48	A	140	ILE	0	-0.091	-0.049	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	141	PHE	0	0.052	0.026	30.141	0.001	0.001	0.000	0.000	0.000	0.000
50	A	142	LYS	1	0.884	0.958	35.062	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	143	LYS	1	0.877	0.956	37.120	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	176	VAL	0	0.007	0.001	22.378	0.004	0.004	0.000	0.000	0.000	0.000
53	A	177	PHE	0	0.033	0.021	22.926	0.014	0.014	0.000	0.000	0.000	0.000
54	A	178	ASP	-1	-0.887	-0.918	25.581	0.131	0.131	0.000	0.000	0.000	0.000
55	A	179	LYS	1	0.842	0.911	27.326	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	180	ILE	0	-0.036	-0.012	29.365	0.003	0.003	0.000	0.000	0.000	0.000
57	A	181	TYR	0	-0.008	-0.049	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	182	PRO	0	-0.043	-0.009	34.195	0.001	0.001	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.008	-0.014	32.223	0.001	0.001	0.000	0.000	0.000	0.000
60	A	184	ASP	-1	-0.829	-0.914	35.766	0.036	0.036	0.000	0.000	0.000	0.000
61	A	185	ALA	0	0.001	-0.005	34.110	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	186	VAL	0	-0.005	0.024	36.128	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	187	PHE	0	-0.007	-0.002	38.970	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	188	ASP	-1	-0.732	-0.835	39.065	0.034	0.034	0.000	0.000	0.000	0.000
65	A	189	THR	0	-0.065	-0.039	40.665	0.002	0.002	0.000	0.000	0.000	0.000
66	A	190	PRO	0	0.040	0.012	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	191	GLN	0	0.008	-0.001	46.188	0.000	0.000	0.000	0.000	0.000	0.000
68	A	192	ASP	-1	-0.837	-0.885	44.273	0.025	0.025	0.000	0.000	0.000	0.000
69	A	193	VAL	0	-0.071	-0.026	44.384	0.000	0.000	0.000	0.000	0.000	0.000
70	A	194	PRO	0	-0.012	0.013	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	195	PRO	0	0.021	-0.004	49.821	0.001	0.001	0.000	0.000	0.000	0.000
72	A	196	GLU	-1	-0.836	-0.937	50.822	0.022	0.022	0.000	0.000	0.000	0.000
73	A	197	VAL	0	-0.019	0.004	45.242	0.001	0.001	0.000	0.000	0.000	0.000
74	A	198	SER	0	-0.010	0.005	47.170	0.002	0.002	0.000	0.000	0.000	0.000
75	A	199	SER	0	-0.030	-0.013	48.343	0.001	0.001	0.000	0.000	0.000	0.000
76	A	200	ASN	0	0.000	-0.004	47.214	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	201	LYS	1	0.937	0.950	46.709	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	202	ARG	1	0.887	0.944	42.772	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	203	TYR	0	0.029	0.008	41.635	0.002	0.002	0.000	0.000	0.000	0.000
80	A	204	ALA	0	0.006	-0.002	44.748	0.001	0.001	0.000	0.000	0.000	0.000
81	A	205	GLY	0	-0.032	-0.018	46.302	0.001	0.001	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.061	-0.021	41.088	0.002	0.002	0.000	0.000	0.000	0.000
83	A	207	GLY	0	0.013	0.005	41.317	0.003	0.003	0.000	0.000	0.000	0.000
84	A	208	GLY	0	0.035	0.009	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	209	PHE	0	-0.019	-0.018	38.959	0.003	0.003	0.000	0.000	0.000	0.000
86	A	210	THR	0	-0.044	-0.039	38.777	0.001	0.001	0.000	0.000	0.000	0.000
87	A	211	ILE	0	-0.007	-0.015	34.817	0.004	0.004	0.000	0.000	0.000	0.000
88	A	212	SER	0	-0.016	-0.036	36.568	0.003	0.003	0.000	0.000	0.000	0.000
89	A	213	GLU	-1	-0.822	-0.883	38.639	0.041	0.041	0.000	0.000	0.000	0.000
90	A	214	VAL	0	0.001	-0.006	33.606	0.003	0.003	0.000	0.000	0.000	0.000
91	A	215	ALA	0	0.016	0.020	33.975	0.005	0.005	0.000	0.000	0.000	0.000
92	A	216	GLU	-1	-0.824	-0.905	34.858	0.052	0.052	0.000	0.000	0.000	0.000
93	A	217	ALA	0	-0.051	-0.016	36.221	0.002	0.002	0.000	0.000	0.000	0.000
94	A	218	VAL	0	-0.007	-0.005	30.029	0.004	0.004	0.000	0.000	0.000	0.000
95	A	219	ARG	1	0.820	0.892	32.407	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	220	ALA	0	-0.027	-0.011	34.223	0.001	0.001	0.000	0.000	0.000	0.000
97	A	221	ASP	-1	-0.807	-0.860	32.167	0.079	0.079	0.000	0.000	0.000	0.000
98	A	222	VAL	0	-0.073	-0.053	28.164	0.007	0.007	0.000	0.000	0.000	0.000
99	A	223	GLY	0	0.001	0.032	29.674	0.005	0.005	0.000	0.000	0.000	0.000
100	A	224	GLN	0	-0.024	-0.032	27.628	0.000	0.000	0.000	0.000	0.000	0.000
101	A	225	ILE	0	0.015	0.030	25.516	0.011	0.011	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.819	-0.895	20.751	0.155	0.155	0.000	0.000	0.000	0.000
103	A	227	ILE	0	-0.005	-0.004	17.387	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	228	LEU	0	0.012	0.016	21.955	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	229	VAL	0	-0.005	-0.010	21.321	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	230	HIS	0	0.015	0.009	24.306	0.001	0.001	0.000	0.000	0.000	0.000
107	A	231	SER	0	-0.039	-0.013	25.650	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	232	LEU	0	-0.019	-0.006	26.925	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	233	ALA	0	0.019	0.015	29.563	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	234	ASN	0	-0.015	-0.008	30.922	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	235	GLY	0	0.086	0.069	33.231	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	236	PRO	0	-0.030	-0.008	35.471	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	237	GLU	-1	-0.828	-0.883	38.630	0.007	0.007	0.000	0.000	0.000	0.000
114	A	238	VAL	0	-0.015	-0.014	35.934	0.001	0.001	0.000	0.000	0.000	0.000
115	A	239	THR	0	0.009	0.002	35.264	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	240	LYS	1	0.828	0.918	37.909	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	241	PRO	0	0.041	0.025	41.739	0.000	0.000	0.000	0.000	0.000	0.000
118	A	242	LEU	0	0.054	-0.001	42.540	0.001	0.001	0.000	0.000	0.000	0.000
119	A	243	LEU	0	-0.013	-0.007	45.679	0.001	0.001	0.000	0.000	0.000	0.000
120	A	244	GLN	0	-0.018	-0.001	46.827	0.000	0.000	0.000	0.000	0.000	0.000
121	A	245	THR	0	-0.034	-0.024	44.635	0.001	0.001	0.000	0.000	0.000	0.000
122	A	246	SER	0	-0.002	-0.008	47.076	0.000	0.000	0.000	0.000	0.000	0.000
123	A	247	ARG	1	0.983	0.987	47.367	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	248	LYS	1	1.005	0.997	47.214	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	249	GLY	0	-0.010	0.002	45.312	0.001	0.001	0.000	0.000	0.000	0.000
126	A	250	TYR	0	0.079	0.030	40.953	0.001	0.001	0.000	0.000	0.000	0.000
127	A	251	LEU	0	0.018	0.004	41.972	0.000	0.000	0.000	0.000	0.000	0.000
128	A	252	ALA	0	0.004	0.013	41.944	0.001	0.001	0.000	0.000	0.000	0.000
129	A	253	ALA	0	0.039	0.020	39.211	0.002	0.002	0.000	0.000	0.000	0.000
130	A	254	VAL	0	0.035	0.037	37.683	0.001	0.001	0.000	0.000	0.000	0.000
131	A	255	SER	0	0.001	0.003	37.125	0.001	0.001	0.000	0.000	0.000	0.000
132	A	256	SER	0	-0.027	-0.029	36.309	0.003	0.003	0.000	0.000	0.000	0.000
133	A	257	SER	0	-0.067	-0.057	33.514	0.002	0.002	0.000	0.000	0.000	0.000
134	A	258	SER	0	-0.019	-0.022	32.532	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	259	TYR	0	0.003	0.009	33.308	0.002	0.002	0.000	0.000	0.000	0.000
136	A	260	SER	0	0.043	-0.005	34.190	0.001	0.001	0.000	0.000	0.000	0.000
137	A	261	PHE	0	-0.045	-0.024	26.086	0.004	0.004	0.000	0.000	0.000	0.000
138	A	262	VAL	0	0.005	0.008	31.390	0.003	0.003	0.000	0.000	0.000	0.000
139	A	263	SER	0	0.001	-0.027	33.313	0.003	0.003	0.000	0.000	0.000	0.000
140	A	264	LEU	0	-0.003	0.001	29.051	0.002	0.002	0.000	0.000	0.000	0.000
141	A	265	LEU	0	0.011	-0.009	27.471	0.004	0.004	0.000	0.000	0.000	0.000
142	A	266	GLN	0	-0.026	-0.012	30.751	0.002	0.002	0.000	0.000	0.000	0.000
143	A	267	HIS	0	0.001	-0.012	34.109	0.000	0.000	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.014	-0.009	29.492	0.003	0.003	0.000	0.000	0.000	0.000
145	A	269	LEU	0	0.029	0.029	28.720	0.005	0.005	0.000	0.000	0.000	0.000
146	A	270	PRO	0	-0.045	-0.024	30.538	0.003	0.003	0.000	0.000	0.000	0.000
147	A	271	LEU	0	-0.047	-0.014	30.419	0.000	0.000	0.000	0.000	0.000	0.000
148	A	272	MET	0	-0.033	0.005	24.099	0.006	0.006	0.000	0.000	0.000	0.000
149	A	273	LYS	1	0.812	0.904	23.337	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	274	GLU	-1	-0.751	-0.847	24.692	0.067	0.067	0.000	0.000	0.000	0.000
151	A	275	GLY	0	-0.055	-0.019	21.260	0.010	0.010	0.000	0.000	0.000	0.000
152	A	276	GLY	0	-0.037	-0.010	19.945	0.016	0.016	0.000	0.000	0.000	0.000
153	A	277	SER	0	-0.035	-0.021	18.909	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	278	ALA	0	0.016	0.002	20.927	0.012	0.012	0.000	0.000	0.000	0.000
155	A	279	LEU	0	-0.051	-0.024	18.817	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	280	ALA	0	0.039	0.028	22.534	0.005	0.005	0.000	0.000	0.000	0.000
157	A	281	LEU	0	0.002	-0.002	22.046	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.024	0.028	24.574	0.000	0.000	0.000	0.000	0.000	0.000
159	A	283	TYR	0	0.015	-0.017	25.817	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	284	ILE	0	-0.017	-0.007	27.805	0.000	0.000	0.000	0.000	0.000	0.000
161	A	303	ALA	0	0.068	0.038	31.121	0.000	0.000	0.000	0.000	0.000	0.000
162	A	304	LEU	0	0.014	-0.010	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	305	GLU	-1	-0.826	-0.883	26.723	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	306	SER	0	-0.033	0.003	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	307	ASP	-1	-0.826	-0.923	30.475	0.010	0.010	0.000	0.000	0.000	0.000
166	A	308	CYS	0	-0.038	0.001	24.090	0.004	0.004	0.000	0.000	0.000	0.000
167	A	309	ARG	1	0.922	0.943	26.189	0.018	0.018	0.000	0.000	0.000	0.000
168	A	310	THR	0	-0.043	-0.015	27.836	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	311	LEU	0	0.041	0.010	28.660	0.001	0.001	0.000	0.000	0.000	0.000
170	A	312	ALA	0	-0.013	0.006	25.135	0.004	0.004	0.000	0.000	0.000	0.000
171	A	313	PHE	0	-0.002	-0.002	26.729	0.000	0.000	0.000	0.000	0.000	0.000
172	A	314	GLU	-1	-0.924	-0.969	29.384	0.019	0.019	0.000	0.000	0.000	0.000
173	A	315	ALA	0	0.034	0.005	27.331	0.002	0.002	0.000	0.000	0.000	0.000
174	A	316	GLY	0	0.021	0.026	26.415	0.004	0.004	0.000	0.000	0.000	0.000
175	A	317	ARG	1	0.812	0.896	27.320	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	318	ALA	0	-0.008	0.014	30.778	0.001	0.001	0.000	0.000	0.000	0.000
177	A	319	ARG	1	0.768	0.840	28.170	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	320	ALA	0	0.000	0.001	24.578	0.006	0.006	0.000	0.000	0.000	0.000
179	A	321	VAL	0	-0.050	-0.010	23.603	0.006	0.006	0.000	0.000	0.000	0.000
180	A	322	ARG	1	0.813	0.904	16.210	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	323	VAL	0	0.010	0.002	22.160	0.011	0.011	0.000	0.000	0.000	0.000
182	A	324	ASN	0	-0.015	-0.019	19.105	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	325	CYS	0	-0.051	-0.030	21.653	0.007	0.007	0.000	0.000	0.000	0.000
184	A	326	ILE	0	-0.002	0.011	17.516	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	327	SER	0	-0.012	-0.010	21.628	0.004	0.004	0.000	0.000	0.000	0.000
186	A	328	ALA	0	-0.015	-0.005	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	329	GLY	0	0.047	0.023	24.003	0.000	0.000	0.000	0.000	0.000	0.000
188	A	330	PRO	0	-0.024	-0.014	25.953	0.007	0.007	0.000	0.000	0.000	0.000
189	A	331	LEU	0	-0.003	0.019	23.673	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	363	LYS	1	0.855	0.917	22.401	0.039	0.039	0.000	0.000	0.000	0.000
191	A	364	GLU	-1	-0.957	-0.976	21.170	0.003	0.003	0.000	0.000	0.000	0.000
192	A	365	LEU	0	-0.004	0.003	20.597	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	366	GLU	-1	-0.796	-0.869	16.262	0.093	0.093	0.000	0.000	0.000	0.000
194	A	367	SER	0	0.005	-0.041	20.207	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.808	-0.888	15.755	0.154	0.154	0.000	0.000	0.000	0.000
196	A	369	ASP	-1	-0.828	-0.891	15.405	0.038	0.038	0.000	0.000	0.000	0.000
197	A	370	VAL	0	0.012	0.001	15.470	0.001	0.001	0.000	0.000	0.000	0.000
198	A	371	GLY	0	0.004	0.006	16.669	0.008	0.008	0.000	0.000	0.000	0.000
199	A	372	ARG	1	0.820	0.884	11.450	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	373	ALA	0	0.017	0.015	12.209	0.017	0.017	0.000	0.000	0.000	0.000
201	A	374	ALA	0	0.019	-0.001	13.958	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	375	LEU	0	0.002	0.002	11.177	0.005	0.005	0.000	0.000	0.000	0.000
203	A	376	PHE	0	0.008	0.001	8.310	0.035	0.035	0.000	0.000	0.000	0.000
204	A	377	LEU	0	0.028	0.010	11.606	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	378	LEU	0	-0.014	0.006	14.946	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	379	SER	0	-0.049	-0.023	11.176	0.029	0.029	0.000	0.000	0.000	0.000
207	A	380	PRO	0	0.016	-0.019	11.306	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	381	LEU	0	-0.027	-0.003	6.540	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	382	ALA	0	0.001	0.023	10.072	-0.101	-0.101	0.000	0.000	0.000	0.000
210	A	383	ARG	1	0.950	0.969	12.096	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	384	ALA	0	-0.032	-0.013	14.823	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	385	VAL	0	-0.022	-0.005	14.840	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	386	THR	0	0.052	0.027	17.797	0.026	0.026	0.000	0.000	0.000	0.000
214	A	387	GLY	0	0.006	-0.001	21.299	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	388	ALA	0	-0.013	-0.006	19.397	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	389	THR	0	0.017	-0.004	21.392	0.012	0.012	0.000	0.000	0.000	0.000
217	A	390	LEU	0	-0.018	-0.003	15.618	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	391	TYR	0	-0.026	-0.051	20.100	0.013	0.013	0.000	0.000	0.000	0.000
219	A	392	VAL	0	-0.030	-0.021	17.856	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	393	ASP	-1	-0.726	-0.880	20.362	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	394	ASN	0	-0.035	-0.023	20.095	0.003	0.003	0.000	0.000	0.000	0.000
222	A	395	GLY	0	0.009	0.018	21.824	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	396	LEU	0	-0.061	-0.024	23.554	0.001	0.001	0.000	0.000	0.000	0.000
224	A	397	HIS	0	0.007	-0.016	25.515	0.001	0.001	0.000	0.000	0.000	0.000
225	A	398	ALA	0	-0.057	-0.028	26.252	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	399	MET	0	-0.045	0.004	23.126	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:93:PRO)