FMO DATABASE

FMODB ID: R9778

Calculation Name: 3LET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LET

Chain ID: A

ChEMBL ID:

UniProt ID: Q87P32

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3904750.991446
FMO2-HF: Nuclear repulsion	3788963.49107
FMO2-HF: Total energy	-115787.500376
FMO2-MP2: Total energy	-116121.974972

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:86:GLY)

Summations of interaction energy for fragment #1(A:86: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.
-14.865	-17.625	11.894	-4.371	-4.764	0.028

Interaction energy analysis for fragmet #1(A:86:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / 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	88	ALA	0	0.018	0.001	3.884	-0.104	0.802	0.002	-0.387	-0.522	0.001
4	A	89	GLN	0	-0.011	0.012	2.908	-1.759	-0.230	0.093	-0.655	-0.967	-0.005
5	A	90	ARG	1	0.788	0.839	2.011	-13.613	-18.863	11.800	-3.324	-3.226	0.032
6	A	91	LEU	0	-0.035	-0.024	5.924	0.494	0.494	0.000	0.000	0.000	0.000
7	A	92	GLN	0	-0.054	-0.025	7.611	0.396	0.396	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.058	-0.013	8.442	0.071	0.071	0.000	0.000	0.000	0.000
9	A	94	SER	0	0.017	-0.005	10.982	0.015	0.015	0.000	0.000	0.000	0.000
10	A	95	SER	0	-0.062	-0.053	14.046	0.035	0.035	0.000	0.000	0.000	0.000
11	A	96	SER	0	-0.006	-0.057	13.021	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	97	VAL	0	0.000	0.014	13.427	0.084	0.084	0.000	0.000	0.000	0.000
13	A	98	GLU	-1	-0.713	-0.820	11.191	-0.089	-0.089	0.000	0.000	0.000	0.000
14	A	99	HIS	0	-0.029	-0.010	8.023	0.018	0.018	0.000	0.000	0.000	0.000
15	A	100	GLY	0	0.042	0.007	9.026	0.322	0.322	0.000	0.000	0.000	0.000
16	A	101	GLN	0	-0.081	-0.033	11.286	0.158	0.158	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.011	0.000	4.401	0.073	0.128	-0.001	-0.005	-0.049	0.000
18	A	103	LEU	0	-0.071	-0.032	6.990	0.973	0.973	0.000	0.000	0.000	0.000
19	A	104	PHE	0	-0.007	-0.022	8.003	0.227	0.227	0.000	0.000	0.000	0.000
20	A	105	LYS	1	0.809	0.908	6.566	-2.776	-2.776	0.000	0.000	0.000	0.000
21	A	106	ASP	-1	-0.783	-0.874	11.331	0.208	0.208	0.000	0.000	0.000	0.000
22	A	107	ALA	0	0.030	0.003	14.554	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	108	ASN	0	-0.091	-0.060	15.310	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	109	LEU	0	-0.021	0.007	14.156	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	110	LYS	1	0.870	0.922	17.037	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	111	THR	0	-0.002	-0.028	19.480	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	112	PRO	0	0.062	0.023	18.347	0.031	0.031	0.000	0.000	0.000	0.000
28	A	113	SER	0	0.083	0.029	19.423	0.017	0.017	0.000	0.000	0.000	0.000
29	A	114	ASP	-1	-0.796	-0.849	19.172	0.127	0.127	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.021	-0.006	14.668	0.043	0.043	0.000	0.000	0.000	0.000
31	A	116	LEU	0	-0.010	-0.011	17.311	0.041	0.041	0.000	0.000	0.000	0.000
32	A	117	ASN	0	-0.019	-0.016	19.804	0.020	0.020	0.000	0.000	0.000	0.000
33	A	118	ALA	0	-0.019	0.001	16.537	0.009	0.009	0.000	0.000	0.000	0.000
34	A	119	PHE	0	0.036	0.005	14.865	0.047	0.047	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.004	-0.004	18.458	0.015	0.015	0.000	0.000	0.000	0.000
36	A	121	LYS	1	0.855	0.933	18.926	-0.248	-0.248	0.000	0.000	0.000	0.000
37	A	122	LEU	0	-0.046	0.000	14.422	0.039	0.039	0.000	0.000	0.000	0.000
38	A	123	ASP	-1	-0.765	-0.879	16.736	0.408	0.408	0.000	0.000	0.000	0.000
39	A	124	SER	0	0.025	0.004	17.046	0.016	0.016	0.000	0.000	0.000	0.000
40	A	125	LYS	1	0.930	0.956	15.510	-0.457	-0.457	0.000	0.000	0.000	0.000
41	A	126	MET	0	-0.010	0.024	10.178	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	127	VAL	0	0.046	0.003	12.792	0.036	0.036	0.000	0.000	0.000	0.000
43	A	128	LYS	1	0.901	0.943	14.505	-0.259	-0.259	0.000	0.000	0.000	0.000
44	A	129	SER	0	-0.047	-0.037	11.167	0.012	0.012	0.000	0.000	0.000	0.000
45	A	130	HIS	0	0.001	0.001	7.309	0.412	0.412	0.000	0.000	0.000	0.000
46	A	131	ALA	0	0.005	0.014	10.303	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	132	ALA	0	0.027	0.011	10.579	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	133	GLU	-1	-0.701	-0.813	5.705	0.778	0.778	0.000	0.000	0.000	0.000
49	A	134	LEU	0	-0.029	-0.007	9.699	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	135	SER	0	0.031	0.002	12.544	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	136	GLN	0	0.027	0.019	10.319	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	137	LEU	0	-0.016	0.004	11.147	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	138	ALA	0	-0.007	-0.003	13.410	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	139	GLU	-1	-0.815	-0.883	16.692	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	140	ARG	1	0.830	0.916	11.129	0.326	0.326	0.000	0.000	0.000	0.000
56	A	141	ALA	0	0.025	0.012	16.725	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	142	MET	0	-0.033	-0.009	18.326	0.001	0.001	0.000	0.000	0.000	0.000
58	A	143	THR	0	-0.002	-0.011	20.327	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	144	GLU	-1	-0.801	-0.887	16.869	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	145	VAL	0	-0.018	-0.006	21.458	0.002	0.002	0.000	0.000	0.000	0.000
61	A	146	MET	0	-0.010	0.005	23.932	0.002	0.002	0.000	0.000	0.000	0.000
62	A	147	LEU	0	-0.012	-0.002	23.006	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	148	GLU	-1	-0.850	-0.910	25.697	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	149	THR	0	-0.036	-0.010	27.740	0.006	0.006	0.000	0.000	0.000	0.000
65	A	150	ASP	-1	-0.847	-0.922	30.391	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	151	SER	0	-0.034	-0.007	33.882	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.018	0.006	30.284	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	153	LYS	1	0.840	0.894	29.872	0.011	0.011	0.000	0.000	0.000	0.000
69	A	154	ASN	0	-0.053	-0.038	32.843	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	155	LEU	0	0.026	0.017	32.097	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	156	LYS	1	0.810	0.885	29.398	0.064	0.064	0.000	0.000	0.000	0.000
72	A	157	ALA	0	-0.042	-0.024	32.734	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	158	LEU	0	-0.052	-0.008	36.176	0.001	0.001	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.011	-0.017	32.522	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	160	GLY	0	0.061	0.048	32.865	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	161	ASP	-1	-0.828	-0.914	27.381	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	162	ASP	-1	-0.889	-0.943	26.546	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	163	ALA	0	0.018	0.025	27.558	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	164	VAL	0	0.012	0.006	28.395	0.003	0.003	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.966	0.985	20.012	0.182	0.182	0.000	0.000	0.000	0.000
81	A	166	SER	0	-0.038	-0.032	24.849	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	167	LEU	0	0.009	0.004	26.310	0.003	0.003	0.000	0.000	0.000	0.000
83	A	168	ALA	0	0.003	0.004	25.232	0.008	0.008	0.000	0.000	0.000	0.000
84	A	169	VAL	0	-0.011	-0.007	21.025	0.007	0.007	0.000	0.000	0.000	0.000
85	A	170	ARG	1	0.818	0.914	23.371	0.062	0.062	0.000	0.000	0.000	0.000
86	A	171	VAL	0	0.073	0.037	26.107	0.009	0.009	0.000	0.000	0.000	0.000
87	A	172	VAL	0	0.005	-0.019	21.236	0.014	0.014	0.000	0.000	0.000	0.000
88	A	173	LYS	1	0.731	0.853	19.465	0.116	0.116	0.000	0.000	0.000	0.000
89	A	174	ASP	-1	-0.826	-0.885	24.041	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	175	TYR	0	0.010	0.000	27.376	0.009	0.009	0.000	0.000	0.000	0.000
91	A	176	GLY	0	0.054	0.023	24.549	0.010	0.010	0.000	0.000	0.000	0.000
92	A	177	GLY	0	-0.036	-0.022	24.548	0.014	0.014	0.000	0.000	0.000	0.000
93	A	178	GLY	0	0.026	0.015	20.145	0.011	0.011	0.000	0.000	0.000	0.000
94	A	179	VAL	0	0.016	0.002	15.930	0.009	0.009	0.000	0.000	0.000	0.000
95	A	180	ALA	0	0.002	-0.003	18.877	0.015	0.015	0.000	0.000	0.000	0.000
96	A	181	ALA	0	0.002	0.017	22.093	0.002	0.002	0.000	0.000	0.000	0.000
97	A	182	ALA	0	0.042	0.020	19.587	0.001	0.001	0.000	0.000	0.000	0.000
98	A	183	GLN	0	-0.078	-0.046	19.612	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.910	0.955	21.962	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	185	ASN	0	0.000	-0.011	25.755	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	186	PRO	0	0.069	0.038	23.406	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	187	GLU	-1	-0.873	-0.935	25.553	0.066	0.066	0.000	0.000	0.000	0.000
103	A	188	VAL	0	-0.034	-0.012	28.576	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	189	ARG	1	0.868	0.943	25.903	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	190	ILE	0	0.071	0.025	24.696	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	191	ASN	0	-0.017	-0.004	28.524	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	192	GLN	0	-0.030	-0.022	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	193	MET	0	-0.006	-0.003	25.044	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	194	GLN	0	0.019	0.008	30.630	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	195	ALA	0	0.039	0.029	32.839	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	196	VAL	0	-0.055	-0.025	32.181	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	197	PHE	0	-0.006	-0.011	28.045	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	198	ASP	-1	-0.824	-0.928	34.078	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	199	MET	0	-0.044	-0.010	37.593	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.741	-0.843	35.090	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	201	VAL	0	-0.020	-0.018	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	202	MET	0	-0.061	-0.033	38.926	0.000	0.000	0.000	0.000	0.000	0.000
118	A	203	HIS	0	-0.020	-0.012	40.046	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	204	LEU	0	-0.008	-0.002	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	205	LYS	1	0.953	0.973	40.409	0.021	0.021	0.000	0.000	0.000	0.000
121	A	206	ALA	0	-0.100	-0.046	43.979	0.001	0.001	0.000	0.000	0.000	0.000
122	A	207	ALA	0	0.024	0.016	44.406	0.000	0.000	0.000	0.000	0.000	0.000
123	A	208	GLN	0	-0.040	-0.033	43.276	0.002	0.002	0.000	0.000	0.000	0.000
124	A	209	ARG	1	0.905	0.953	46.120	0.017	0.017	0.000	0.000	0.000	0.000
125	A	210	HIS	0	-0.040	-0.001	49.662	0.002	0.002	0.000	0.000	0.000	0.000
126	A	211	ILE	0	-0.023	-0.008	46.414	0.000	0.000	0.000	0.000	0.000	0.000
127	A	212	GLU	-1	-0.852	-0.920	45.404	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.025	0.019	50.066	0.000	0.000	0.000	0.000	0.000	0.000
129	A	214	LEU	0	-0.031	-0.011	52.456	0.001	0.001	0.000	0.000	0.000	0.000
130	A	215	ALA	0	-0.023	-0.008	52.674	0.000	0.000	0.000	0.000	0.000	0.000
131	A	216	SER	0	-0.087	-0.045	54.714	0.000	0.000	0.000	0.000	0.000	0.000
132	A	217	THR	0	-0.019	0.000	57.368	0.002	0.002	0.000	0.000	0.000	0.000
133	A	218	ASP	-1	-0.801	-0.884	59.535	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	219	LEU	0	-0.013	-0.012	56.466	0.001	0.001	0.000	0.000	0.000	0.000
135	A	220	ASN	0	-0.025	-0.020	61.080	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	221	GLN	0	-0.072	-0.040	64.653	0.001	0.001	0.000	0.000	0.000	0.000
137	A	222	GLY	0	0.018	0.003	64.857	0.000	0.000	0.000	0.000	0.000	0.000
138	A	223	VAL	0	0.058	0.014	61.746	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	224	TYR	0	-0.052	-0.026	57.311	0.000	0.000	0.000	0.000	0.000	0.000
140	A	225	ALA	0	-0.005	0.000	61.759	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	226	GLU	-1	-0.895	-0.924	64.502	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	227	GLY	0	0.039	0.010	63.702	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	228	LEU	0	-0.086	-0.043	61.798	0.001	0.001	0.000	0.000	0.000	0.000
144	A	229	PRO	0	0.028	0.003	66.023	0.000	0.000	0.000	0.000	0.000	0.000
145	A	230	GLU	-1	-0.722	-0.847	67.146	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	231	ASP	-1	-0.910	-0.956	67.571	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	232	ALA	0	-0.075	-0.030	65.896	0.000	0.000	0.000	0.000	0.000	0.000
148	A	233	PHE	0	-0.048	-0.035	62.474	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	234	ASN	0	-0.048	-0.030	64.455	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	235	LYS	1	0.976	0.987	66.468	0.018	0.018	0.000	0.000	0.000	0.000
151	A	236	ALA	0	-0.045	-0.025	67.413	0.001	0.001	0.000	0.000	0.000	0.000
152	A	237	GLY	0	0.027	0.024	69.350	0.000	0.000	0.000	0.000	0.000	0.000
153	A	238	VAL	0	-0.038	-0.008	65.285	0.000	0.000	0.000	0.000	0.000	0.000
154	A	239	THR	0	0.047	0.006	68.094	0.000	0.000	0.000	0.000	0.000	0.000
155	A	240	ASN	0	-0.013	-0.006	63.545	0.000	0.000	0.000	0.000	0.000	0.000
156	A	241	ASN	0	0.101	0.049	62.681	0.000	0.000	0.000	0.000	0.000	0.000
157	A	242	VAL	0	0.041	0.012	58.349	0.000	0.000	0.000	0.000	0.000	0.000
158	A	243	GLU	-1	-0.871	-0.920	59.696	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.775	0.868	62.117	0.023	0.023	0.000	0.000	0.000	0.000
160	A	245	ALA	0	0.027	0.021	58.268	0.000	0.000	0.000	0.000	0.000	0.000
161	A	246	ALA	0	0.013	-0.001	57.214	0.000	0.000	0.000	0.000	0.000	0.000
162	A	247	ALA	0	-0.003	-0.002	58.016	0.000	0.000	0.000	0.000	0.000	0.000
163	A	248	TRP	0	0.010	0.012	55.922	0.000	0.000	0.000	0.000	0.000	0.000
164	A	249	ILE	0	0.017	0.006	53.004	0.000	0.000	0.000	0.000	0.000	0.000
165	A	250	ILE	0	-0.014	0.000	55.457	0.000	0.000	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.026	-0.010	56.927	0.000	0.000	0.000	0.000	0.000	0.000
167	A	252	ALA	0	0.002	0.008	56.452	0.001	0.001	0.000	0.000	0.000	0.000
168	A	253	SER	0	-0.059	-0.041	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	254	ASN	0	-0.040	-0.020	53.915	0.000	0.000	0.000	0.000	0.000	0.000
170	A	255	SER	0	0.008	0.000	53.468	0.000	0.000	0.000	0.000	0.000	0.000
171	A	256	LYS	1	0.821	0.879	55.105	0.026	0.026	0.000	0.000	0.000	0.000
172	A	257	GLY	0	0.020	0.014	55.273	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	258	ASN	0	0.102	0.045	50.156	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	259	ASP	-1	-0.792	-0.824	50.215	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	260	ALA	0	0.053	0.032	52.266	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	261	GLU	-1	-0.908	-0.951	54.932	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	262	ASN	0	-0.040	-0.018	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	263	ILE	0	0.002	0.002	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	264	THR	0	-0.016	-0.033	52.601	0.000	0.000	0.000	0.000	0.000	0.000
180	A	265	SER	0	-0.061	-0.041	52.104	0.000	0.000	0.000	0.000	0.000	0.000
181	A	266	LEU	0	-0.014	-0.005	47.080	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.018	0.018	50.834	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.837	0.900	53.527	0.032	0.032	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.788	-0.841	47.635	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	270	TYR	0	0.031	0.004	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	271	ALA	0	-0.014	0.004	50.884	0.000	0.000	0.000	0.000	0.000	0.000
187	A	272	THR	0	-0.060	-0.040	53.373	0.000	0.000	0.000	0.000	0.000	0.000
188	A	273	ASN	0	-0.031	-0.020	47.814	0.000	0.000	0.000	0.000	0.000	0.000
189	A	274	GLY	0	0.022	0.015	49.140	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.792	0.895	41.171	0.068	0.068	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.785	-0.883	44.436	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	277	LEU	0	0.045	0.015	44.710	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	278	LEU	0	-0.020	-0.002	44.990	0.000	0.000	0.000	0.000	0.000	0.000
194	A	279	ASN	0	0.034	0.009	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	280	MET	0	0.030	0.023	37.476	0.002	0.002	0.000	0.000	0.000	0.000
196	A	281	ASP	-1	-0.858	-0.928	34.490	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	282	ASN	0	-0.005	-0.019	37.519	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.026	-0.009	41.022	0.003	0.003	0.000	0.000	0.000	0.000
199	A	284	LYS	1	0.847	0.901	32.935	0.087	0.087	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.867	-0.919	38.573	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	286	LEU	0	-0.031	-0.007	40.105	0.002	0.002	0.000	0.000	0.000	0.000
202	A	287	HIS	0	-0.022	-0.037	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	288	ALA	0	-0.003	-0.006	38.475	0.002	0.002	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.802	0.868	40.497	0.056	0.056	0.000	0.000	0.000	0.000
205	A	290	LEU	0	0.009	0.014	43.829	0.003	0.003	0.000	0.000	0.000	0.000
206	A	291	VAL	0	-0.047	-0.027	43.034	0.004	0.004	0.000	0.000	0.000	0.000
207	A	292	PRO	0	0.030	0.017	42.035	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	293	ASN	0	-0.081	-0.048	39.084	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	294	VAL	0	0.006	0.028	38.832	0.002	0.002	0.000	0.000	0.000	0.000
210	A	295	GLU	-1	-0.869	-0.930	36.496	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	296	ARG	1	0.944	0.971	30.244	0.090	0.090	0.000	0.000	0.000	0.000
212	A	297	ASP	-1	-0.876	-0.921	31.199	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	298	TYR	0	-0.107	-0.094	30.048	0.000	0.000	0.000	0.000	0.000	0.000
214	A	299	ARG	1	0.812	0.916	32.155	0.044	0.044	0.000	0.000	0.000	0.000
215	A	300	GLY	0	0.045	0.009	33.363	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.009	-0.001	33.148	0.002	0.002	0.000	0.000	0.000	0.000
217	A	302	ASN	0	0.014	0.022	36.130	0.006	0.006	0.000	0.000	0.000	0.000
218	A	303	ILE	0	0.021	0.011	35.446	0.001	0.001	0.000	0.000	0.000	0.000
219	A	304	SER	0	-0.035	-0.025	39.150	0.002	0.002	0.000	0.000	0.000	0.000
220	A	305	GLY	0	0.003	0.009	42.096	0.001	0.001	0.000	0.000	0.000	0.000
221	A	306	GLY	0	-0.037	-0.009	44.025	0.000	0.000	0.000	0.000	0.000	0.000
222	A	307	THR	0	0.009	-0.021	43.588	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	LEU	0	-0.034	-0.005	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	309	PRO	0	0.028	0.019	39.230	0.001	0.001	0.000	0.000	0.000	0.000
225	A	310	SER	0	-0.001	-0.026	34.107	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	311	SER	0	-0.014	-0.018	34.043	0.000	0.000	0.000	0.000	0.000	0.000
227	A	312	ILE	0	-0.029	-0.008	28.954	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	313	GLY	0	0.023	0.013	33.197	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.055	0.027	35.538	0.001	0.001	0.000	0.000	0.000	0.000
230	A	315	GLU	-1	-0.859	-0.905	33.552	-0.079	-0.079	0.000	0.000	0.000	0.000
231	A	316	GLY	0	-0.006	-0.011	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	317	MET	0	0.007	0.008	35.973	0.000	0.000	0.000	0.000	0.000	0.000
233	A	318	LEU	0	-0.042	-0.004	39.530	0.002	0.002	0.000	0.000	0.000	0.000
234	A	319	LYS	1	0.806	0.877	34.207	0.081	0.081	0.000	0.000	0.000	0.000
235	A	320	GLN	0	0.051	0.029	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	321	HIS	0	-0.034	-0.022	39.898	0.002	0.002	0.000	0.000	0.000	0.000
237	A	322	ILE	0	-0.032	-0.022	41.527	0.002	0.002	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.817	-0.897	37.934	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	324	GLY	0	0.039	0.031	41.913	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	325	PHE	0	-0.006	0.012	42.623	0.002	0.002	0.000	0.000	0.000	0.000
241	A	326	LEU	0	0.003	-0.016	45.615	0.002	0.002	0.000	0.000	0.000	0.000
242	A	327	LYS	1	0.730	0.861	43.614	0.055	0.055	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.930	-0.961	44.312	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	329	ASN	0	-0.117	-0.055	47.438	0.004	0.004	0.000	0.000	0.000	0.000
245	A	330	PRO	0	-0.010	0.001	50.592	0.000	0.000	0.000	0.000	0.000	0.000
246	A	331	VAL	0	-0.015	-0.004	52.320	0.002	0.002	0.000	0.000	0.000	0.000
247	A	332	ALA	0	0.008	0.002	54.773	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	333	ASP	-1	-0.833	-0.923	56.200	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	334	LYS	1	0.790	0.870	57.185	0.023	0.023	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.835	-0.911	57.645	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	336	LEU	0	0.013	0.023	50.483	0.000	0.000	0.000	0.000	0.000	0.000
252	A	337	GLY	0	0.054	0.014	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	338	LYS	1	0.835	0.917	52.994	0.023	0.023	0.000	0.000	0.000	0.000
254	A	339	HIS	0	0.064	0.028	50.729	0.000	0.000	0.000	0.000	0.000	0.000
255	A	340	LEU	0	-0.004	0.011	47.485	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	341	PHE	0	-0.044	-0.026	48.330	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	342	ALA	0	-0.004	-0.005	49.515	0.000	0.000	0.000	0.000	0.000	0.000
258	A	343	GLY	0	0.034	0.022	46.446	0.000	0.000	0.000	0.000	0.000	0.000
259	A	344	VAL	0	-0.022	-0.017	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	345	ILE	0	-0.031	-0.021	44.732	0.000	0.000	0.000	0.000	0.000	0.000
261	A	346	GLY	0	0.032	0.018	46.751	0.001	0.001	0.000	0.000	0.000	0.000
262	A	347	TYR	0	-0.010	-0.020	41.746	0.002	0.002	0.000	0.000	0.000	0.000
263	A	348	HIS	0	-0.067	-0.024	41.605	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	349	GLY	0	0.040	0.019	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	350	PHE	0	0.014	0.000	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	351	THR	0	-0.030	-0.032	35.826	0.003	0.003	0.000	0.000	0.000	0.000
267	A	352	ASP	-1	-0.829	-0.906	38.883	-0.033	-0.033	0.000	0.000	0.000	0.000
268	A	353	GLY	0	0.010	-0.004	42.111	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	354	ASN	0	-0.004	-0.015	42.348	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	355	GLY	0	0.040	0.018	45.665	0.000	0.000	0.000	0.000	0.000	0.000
271	A	356	ARG	1	0.803	0.867	47.680	0.037	0.037	0.000	0.000	0.000	0.000
272	A	357	MET	0	0.016	0.020	43.269	0.000	0.000	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.020	0.022	47.343	0.000	0.000	0.000	0.000	0.000	0.000
274	A	359	ARG	1	0.801	0.867	49.507	0.027	0.027	0.000	0.000	0.000	0.000
275	A	360	MET	0	0.001	0.013	49.198	0.001	0.001	0.000	0.000	0.000	0.000
276	A	361	LEU	0	0.002	-0.009	45.794	0.000	0.000	0.000	0.000	0.000	0.000
277	A	362	TYR	0	-0.058	-0.024	50.411	0.000	0.000	0.000	0.000	0.000	0.000
278	A	363	ALA	0	0.024	0.007	53.753	0.001	0.001	0.000	0.000	0.000	0.000
279	A	364	ILE	0	-0.021	-0.018	49.689	0.000	0.000	0.000	0.000	0.000	0.000
280	A	365	ALA	0	-0.006	0.003	52.852	0.000	0.000	0.000	0.000	0.000	0.000
281	A	366	GLU	-1	-0.758	-0.857	54.439	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	367	LEU	0	-0.033	-0.005	56.557	0.001	0.001	0.000	0.000	0.000	0.000
283	A	368	ARG	1	0.778	0.877	49.267	0.044	0.044	0.000	0.000	0.000	0.000
284	A	369	ASN	0	-0.051	-0.021	57.042	0.000	0.000	0.000	0.000	0.000	0.000
285	A	370	ASP	-1	-0.959	-0.968	59.899	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	371	SER	0	-0.059	-0.032	61.054	0.001	0.001	0.000	0.000	0.000	0.000
287	A	372	PHE	0	0.005	-0.020	59.046	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	373	ASN	0	-0.058	-0.033	61.677	0.002	0.002	0.000	0.000	0.000	0.000
289	A	374	PRO	0	-0.001	0.010	61.267	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	375	LEU	0	0.046	0.026	56.762	0.001	0.001	0.000	0.000	0.000	0.000
291	A	376	ALA	0	-0.003	0.010	60.875	0.000	0.000	0.000	0.000	0.000	0.000
292	A	377	MET	0	0.021	-0.011	59.185	0.000	0.000	0.000	0.000	0.000	0.000
293	A	378	ASN	0	-0.035	-0.018	59.376	0.000	0.000	0.000	0.000	0.000	0.000
294	A	379	ALA	0	0.065	0.057	60.109	0.000	0.000	0.000	0.000	0.000	0.000
295	A	380	GLU	-1	-0.796	-0.876	55.746	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	381	ASN	0	-0.040	-0.047	55.199	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	382	SER	0	0.000	0.001	56.055	0.001	0.001	0.000	0.000	0.000	0.000
298	A	383	LEU	0	-0.020	0.005	54.104	0.000	0.000	0.000	0.000	0.000	0.000
299	A	384	HIS	0	0.012	0.003	50.313	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	GLY	0	0.046	0.044	50.400	0.000	0.000	0.000	0.000	0.000	0.000
301	A	386	ILE	0	-0.013	0.002	47.382	0.002	0.002	0.000	0.000	0.000	0.000
302	A	387	LYS	1	0.806	0.898	51.264	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:GLY)