FMO DATABASE

FMODB ID: K2GQ3

Calculation Name: 2F1M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F1M

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE06

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085191.038709
FMO2-HF: Nuclear repulsion	1999298.849779
FMO2-HF: Total energy	-85892.18893
FMO2-MP2: Total energy	-86144.609823

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:53:THR)

Summations of interaction energy for fragment #1(A:53:THR)

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.
-14.427	-12.571	7.76	-4.856	-4.76	-0.034

Interaction energy analysis for fragmet #1(A:53:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.031

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	55	GLU	-1	-0.850	-0.904	3.872	4.271	5.496	-0.011	-0.529	-0.686	0.000
4	A	56	LEU	0	0.023	0.019	6.546	-0.711	-0.711	0.000	0.000	0.000	0.000
5	A	57	PRO	0	-0.028	-0.010	9.787	0.250	0.250	0.000	0.000	0.000	0.000
6	A	58	GLY	0	0.066	0.016	13.207	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	59	ARG	1	0.823	0.909	14.382	-0.276	-0.276	0.000	0.000	0.000	0.000
8	A	60	THR	0	0.009	-0.003	17.287	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	61	SER	0	-0.054	-0.051	18.601	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	62	ALA	0	0.011	-0.007	21.183	0.019	0.019	0.000	0.000	0.000	0.000
11	A	63	TYR	0	0.006	0.022	21.831	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.917	0.945	24.177	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	65	ILE	0	0.004	-0.005	27.430	0.018	0.018	0.000	0.000	0.000	0.000
14	A	66	ALA	0	0.002	0.011	30.507	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	67	GLU	-1	-0.828	-0.884	34.311	0.101	0.101	0.000	0.000	0.000	0.000
16	A	68	VAL	0	-0.019	-0.006	37.292	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	69	ARG	1	0.795	0.855	39.995	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	70	PRO	0	-0.002	0.015	43.221	0.000	0.000	0.000	0.000	0.000	0.000
19	A	71	GLN	0	0.016	-0.003	45.005	0.000	0.000	0.000	0.000	0.000	0.000
20	A	72	VAL	0	-0.014	-0.003	48.322	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	73	SER	0	0.033	0.012	51.240	0.003	0.003	0.000	0.000	0.000	0.000
22	A	74	GLY	0	0.015	0.015	53.618	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	75	ILE	0	0.026	0.019	53.776	0.001	0.001	0.000	0.000	0.000	0.000
24	A	76	ILE	0	-0.021	-0.005	47.829	0.000	0.000	0.000	0.000	0.000	0.000
25	A	77	LEU	0	0.003	0.013	51.255	0.001	0.001	0.000	0.000	0.000	0.000
26	A	78	LYS	1	0.858	0.915	47.222	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	79	ARG	1	0.838	0.914	42.595	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	80	ASN	0	-0.058	-0.036	44.117	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	81	PHE	0	0.011	0.020	38.628	0.003	0.003	0.000	0.000	0.000	0.000
30	A	82	LYS	1	0.972	0.989	38.056	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	83	GLU	-1	-0.783	-0.874	37.190	0.141	0.141	0.000	0.000	0.000	0.000
32	A	84	GLY	0	0.016	0.021	32.936	0.005	0.005	0.000	0.000	0.000	0.000
33	A	85	SER	0	-0.064	-0.042	32.359	0.013	0.013	0.000	0.000	0.000	0.000
34	A	86	ASP	-1	-0.813	-0.901	29.400	0.254	0.254	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.041	-0.025	32.512	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	88	GLU	-1	-0.815	-0.885	33.609	0.161	0.161	0.000	0.000	0.000	0.000
37	A	89	ALA	0	-0.003	0.003	35.436	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	90	GLY	0	-0.003	0.002	37.056	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	91	VAL	0	-0.008	-0.014	39.493	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	92	SER	0	-0.011	-0.007	41.718	0.000	0.000	0.000	0.000	0.000	0.000
41	A	93	LEU	0	0.008	0.005	38.581	0.003	0.003	0.000	0.000	0.000	0.000
42	A	94	TYR	0	0.012	-0.034	42.089	0.004	0.004	0.000	0.000	0.000	0.000
43	A	95	GLN	0	-0.073	-0.025	46.096	0.000	0.000	0.000	0.000	0.000	0.000
44	A	96	ILE	0	-0.002	0.002	49.388	0.000	0.000	0.000	0.000	0.000	0.000
45	A	97	ASP	-1	-0.856	-0.934	51.904	0.056	0.056	0.000	0.000	0.000	0.000
46	A	98	PRO	0	-0.001	0.004	54.885	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	99	ALA	0	0.014	0.012	56.675	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	100	THR	0	0.028	0.003	59.688	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	101	TYR	0	0.011	-0.003	55.942	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	102	GLN	0	-0.033	-0.033	59.522	0.000	0.000	0.000	0.000	0.000	0.000
51	A	103	ALA	0	0.045	0.024	60.937	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	104	THR	0	-0.027	-0.012	61.662	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	105	TYR	0	0.007	-0.011	60.367	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	106	ASP	-1	-0.818	-0.891	62.583	0.039	0.039	0.000	0.000	0.000	0.000
55	A	107	SER	0	-0.026	-0.018	65.701	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	108	ALA	0	0.017	0.014	64.446	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	109	LYS	1	0.843	0.906	63.289	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	110	GLY	0	0.032	0.022	67.132	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	111	ASP	-1	-0.875	-0.939	69.683	0.026	0.026	0.000	0.000	0.000	0.000
60	A	112	LEU	0	-0.017	-0.007	66.154	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	113	ALA	0	-0.027	-0.011	69.910	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	114	LYS	1	0.877	0.926	72.317	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	115	ALA	0	0.007	0.013	72.156	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	116	GLN	0	0.039	-0.002	69.458	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	117	ALA	0	-0.007	0.010	74.075	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	118	ALA	0	0.008	0.001	77.362	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	119	ALA	0	0.032	0.008	75.544	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	120	ASN	0	-0.011	-0.002	77.419	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	121	ILE	0	-0.018	-0.012	78.879	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	122	ALA	0	0.027	0.018	80.489	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	123	GLN	0	0.013	0.003	78.900	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	124	LEU	0	0.006	0.000	81.293	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	125	THR	0	-0.045	-0.003	84.066	0.000	0.000	0.000	0.000	0.000	0.000
74	A	126	VAL	0	0.073	0.051	82.888	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	127	ASN	0	-0.008	-0.008	81.705	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	128	ARG	1	0.829	0.894	85.764	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	129	TYR	0	0.062	0.021	89.010	0.000	0.000	0.000	0.000	0.000	0.000
78	A	130	GLN	0	0.069	0.035	84.345	0.000	0.000	0.000	0.000	0.000	0.000
79	A	131	LYS	1	0.870	0.940	88.516	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.016	0.019	91.440	0.000	0.000	0.000	0.000	0.000	0.000
81	A	133	LEU	0	0.016	0.033	89.406	0.000	0.000	0.000	0.000	0.000	0.000
82	A	134	GLY	0	-0.016	0.000	93.872	0.000	0.000	0.000	0.000	0.000	0.000
83	A	135	THR	0	-0.058	-0.044	96.858	0.000	0.000	0.000	0.000	0.000	0.000
84	A	136	GLN	0	-0.011	-0.016	99.149	0.000	0.000	0.000	0.000	0.000	0.000
85	A	137	TYR	0	-0.036	-0.028	98.205	0.000	0.000	0.000	0.000	0.000	0.000
86	A	138	ILE	0	-0.025	0.008	92.916	0.000	0.000	0.000	0.000	0.000	0.000
87	A	139	SER	0	-0.027	-0.034	95.508	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	140	LYS	1	0.854	0.878	89.129	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	141	GLN	0	0.026	0.016	90.961	0.000	0.000	0.000	0.000	0.000	0.000
90	A	142	GLU	-1	-0.786	-0.852	90.707	0.010	0.010	0.000	0.000	0.000	0.000
91	A	143	TYR	0	-0.030	-0.028	85.273	0.000	0.000	0.000	0.000	0.000	0.000
92	A	144	ASP	-1	-0.816	-0.898	86.714	0.008	0.008	0.000	0.000	0.000	0.000
93	A	145	GLN	0	-0.049	-0.022	85.775	0.000	0.000	0.000	0.000	0.000	0.000
94	A	146	ALA	0	0.019	0.010	85.477	0.001	0.001	0.000	0.000	0.000	0.000
95	A	147	LEU	0	-0.012	-0.019	82.482	0.001	0.001	0.000	0.000	0.000	0.000
96	A	148	ALA	0	-0.012	0.008	81.292	0.000	0.000	0.000	0.000	0.000	0.000
97	A	149	ASP	-1	-0.869	-0.926	80.810	0.014	0.014	0.000	0.000	0.000	0.000
98	A	150	ALA	0	-0.002	-0.010	79.851	0.001	0.001	0.000	0.000	0.000	0.000
99	A	151	GLN	0	-0.014	0.000	74.533	0.001	0.001	0.000	0.000	0.000	0.000
100	A	152	GLN	0	0.028	0.015	75.959	0.001	0.001	0.000	0.000	0.000	0.000
101	A	153	ALA	0	-0.002	0.000	75.948	0.001	0.001	0.000	0.000	0.000	0.000
102	A	154	ASN	0	-0.020	-0.034	73.446	0.002	0.002	0.000	0.000	0.000	0.000
103	A	155	ALA	0	-0.005	0.020	71.703	0.001	0.001	0.000	0.000	0.000	0.000
104	A	156	ALA	0	0.014	0.012	70.846	0.001	0.001	0.000	0.000	0.000	0.000
105	A	157	VAL	0	-0.021	-0.021	69.729	0.001	0.001	0.000	0.000	0.000	0.000
106	A	158	THR	0	-0.051	-0.031	66.639	0.001	0.001	0.000	0.000	0.000	0.000
107	A	159	ALA	0	0.011	0.004	66.233	0.001	0.001	0.000	0.000	0.000	0.000
108	A	160	ALA	0	0.015	0.006	66.031	0.001	0.001	0.000	0.000	0.000	0.000
109	A	161	LYS	1	0.901	0.951	64.082	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	162	ALA	0	0.038	0.031	61.697	0.002	0.002	0.000	0.000	0.000	0.000
111	A	163	ALA	0	0.009	0.018	61.265	0.002	0.002	0.000	0.000	0.000	0.000
112	A	164	VAL	0	-0.004	-0.010	61.822	0.002	0.002	0.000	0.000	0.000	0.000
113	A	165	GLU	-1	-0.808	-0.852	55.758	0.039	0.039	0.000	0.000	0.000	0.000
114	A	166	THR	0	-0.008	-0.016	57.485	0.002	0.002	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.001	0.007	57.482	0.002	0.002	0.000	0.000	0.000	0.000
116	A	168	ARG	1	0.807	0.865	54.155	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	169	ILE	0	-0.004	-0.002	51.108	0.003	0.003	0.000	0.000	0.000	0.000
118	A	170	ASN	0	-0.037	-0.030	52.772	0.004	0.004	0.000	0.000	0.000	0.000
119	A	171	LEU	0	0.022	0.011	53.795	0.003	0.003	0.000	0.000	0.000	0.000
120	A	172	ALA	0	-0.041	-0.006	51.090	0.003	0.003	0.000	0.000	0.000	0.000
121	A	173	TYR	0	0.002	-0.015	46.135	0.003	0.003	0.000	0.000	0.000	0.000
122	A	174	THR	0	-0.045	-0.019	49.317	0.003	0.003	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.869	0.965	44.740	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	176	VAL	0	0.036	0.017	43.547	0.000	0.000	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.045	-0.025	41.554	0.004	0.004	0.000	0.000	0.000	0.000
126	A	178	SER	0	0.043	0.004	35.407	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	179	PRO	0	-0.006	-0.014	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	180	ILE	0	-0.023	-0.006	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	181	SER	0	0.047	0.004	31.499	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	182	GLY	0	-0.031	-0.021	29.624	0.005	0.005	0.000	0.000	0.000	0.000
131	A	183	ARG	1	0.801	0.897	27.244	-0.272	-0.272	0.000	0.000	0.000	0.000
132	A	184	ILE	0	-0.020	0.001	30.672	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	185	GLY	0	0.017	0.005	33.431	0.011	0.011	0.000	0.000	0.000	0.000
134	A	186	LYS	1	0.946	0.947	34.200	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	187	SER	0	-0.045	-0.017	37.374	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	188	ASN	0	-0.073	-0.042	39.228	0.005	0.005	0.000	0.000	0.000	0.000
137	A	189	VAL	0	-0.024	-0.015	42.490	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	190	THR	0	0.002	0.010	45.505	0.003	0.003	0.000	0.000	0.000	0.000
139	A	191	GLU	-1	-0.799	-0.903	47.694	0.096	0.096	0.000	0.000	0.000	0.000
140	A	192	GLY	0	-0.002	-0.003	50.091	0.000	0.000	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.015	0.009	50.113	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	194	LEU	0	-0.020	-0.013	52.195	0.000	0.000	0.000	0.000	0.000	0.000
143	A	195	VAL	0	-0.011	-0.006	48.433	0.002	0.002	0.000	0.000	0.000	0.000
144	A	196	GLN	0	0.009	-0.002	50.292	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	197	ASN	0	0.008	0.000	49.671	0.004	0.004	0.000	0.000	0.000	0.000
146	A	198	GLY	0	0.039	0.022	47.438	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	199	GLN	0	-0.032	-0.009	45.771	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	200	ALA	0	0.043	0.015	45.147	0.003	0.003	0.000	0.000	0.000	0.000
149	A	201	THR	0	0.015	0.015	42.387	0.002	0.002	0.000	0.000	0.000	0.000
150	A	202	ALA	0	0.028	0.020	39.571	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	203	LEU	0	0.023	0.014	41.694	0.002	0.002	0.000	0.000	0.000	0.000
152	A	204	ALA	0	0.046	0.030	38.095	0.004	0.004	0.000	0.000	0.000	0.000
153	A	205	THR	0	0.003	0.006	33.085	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	206	VAL	0	-0.001	0.003	32.457	0.008	0.008	0.000	0.000	0.000	0.000
155	A	207	GLN	0	0.004	-0.010	27.422	0.006	0.006	0.000	0.000	0.000	0.000
156	A	208	GLN	0	0.008	-0.006	25.773	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	209	LEU	0	-0.038	-0.016	24.192	0.005	0.005	0.000	0.000	0.000	0.000
158	A	210	ASP	-1	-0.798	-0.876	22.526	0.360	0.360	0.000	0.000	0.000	0.000
159	A	211	PRO	0	0.035	0.018	20.196	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	212	ILE	0	-0.079	-0.029	17.746	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	213	TYR	0	-0.044	-0.046	17.497	0.025	0.025	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.022	-0.028	13.059	0.052	0.052	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.796	-0.839	14.494	0.208	0.208	0.000	0.000	0.000	0.000
164	A	216	VAL	0	-0.001	-0.012	10.063	0.097	0.097	0.000	0.000	0.000	0.000
165	A	217	THR	0	-0.070	-0.041	13.173	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	218	GLN	0	0.011	-0.019	10.386	0.036	0.036	0.000	0.000	0.000	0.000
167	A	219	SER	0	-0.005	-0.033	13.682	0.006	0.006	0.000	0.000	0.000	0.000
168	A	220	SER	0	0.009	-0.041	15.561	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	221	ASN	0	-0.068	-0.023	15.615	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	222	ASP	-1	-0.833	-0.878	12.072	-0.436	-0.436	0.000	0.000	0.000	0.000
171	A	223	MET	0	-0.076	0.005	12.002	-0.135	-0.135	0.000	0.000	0.000	0.000
172	A	241	LYS	1	0.969	0.956	12.982	0.275	0.275	0.000	0.000	0.000	0.000
173	A	242	ALA	0	0.002	0.017	8.634	0.003	0.003	0.000	0.000	0.000	0.000
174	A	243	LYS	1	0.836	0.905	6.535	-0.448	-0.448	0.000	0.000	0.000	0.000
175	A	244	VAL	0	0.015	0.010	6.515	-0.179	-0.179	0.000	0.000	0.000	0.000
176	A	245	SER	0	-0.005	0.004	6.229	0.244	0.244	0.000	0.000	0.000	0.000
177	A	246	LEU	0	0.005	0.005	7.996	0.303	0.303	0.000	0.000	0.000	0.000
178	A	247	ILE	0	-0.036	-0.014	8.527	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	248	THR	0	0.001	-0.017	11.492	-0.108	-0.108	0.000	0.000	0.000	0.000
180	A	249	SER	0	0.023	-0.002	15.135	-0.138	-0.138	0.000	0.000	0.000	0.000
181	A	250	ASP	-1	-0.897	-0.927	14.181	0.868	0.868	0.000	0.000	0.000	0.000
182	A	251	GLY	0	0.071	0.041	13.831	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	252	ILE	0	-0.029	-0.010	13.709	0.159	0.159	0.000	0.000	0.000	0.000
184	A	253	LYS	1	0.914	0.946	10.666	-1.515	-1.515	0.000	0.000	0.000	0.000
185	A	254	PHE	0	0.013	0.015	12.637	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	255	PRO	0	-0.002	0.008	12.791	0.147	0.147	0.000	0.000	0.000	0.000
187	A	256	GLN	0	-0.058	-0.042	13.824	-0.196	-0.196	0.000	0.000	0.000	0.000
188	A	257	ASP	-1	-0.867	-0.934	9.232	1.609	1.609	0.000	0.000	0.000	0.000
189	A	258	GLY	0	0.011	-0.009	10.769	-0.165	-0.165	0.000	0.000	0.000	0.000
190	A	259	THR	0	-0.058	-0.026	10.807	0.029	0.029	0.000	0.000	0.000	0.000
191	A	260	LEU	0	0.037	0.007	11.107	0.062	0.062	0.000	0.000	0.000	0.000
192	A	261	GLU	-1	-0.827	-0.893	13.521	0.124	0.124	0.000	0.000	0.000	0.000
193	A	262	PHE	0	0.003	-0.006	17.306	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	263	SER	0	-0.062	-0.033	17.121	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	264	ASP	-1	-0.885	-0.932	18.237	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	265	VAL	0	-0.055	-0.027	16.267	0.007	0.007	0.000	0.000	0.000	0.000
197	A	266	THR	0	-0.036	-0.021	18.722	0.034	0.034	0.000	0.000	0.000	0.000
198	A	267	VAL	0	-0.002	0.001	19.512	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.800	-0.866	21.852	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	269	GLN	0	-0.040	-0.020	23.940	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	270	THR	0	-0.062	-0.028	26.915	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	271	THR	0	-0.062	-0.046	23.164	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	272	GLY	0	0.071	0.041	22.148	0.002	0.002	0.000	0.000	0.000	0.000
204	A	273	SER	0	-0.041	-0.021	18.703	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	274	ILE	0	0.028	0.011	15.389	0.011	0.011	0.000	0.000	0.000	0.000
206	A	275	THR	0	-0.020	-0.001	15.735	0.017	0.017	0.000	0.000	0.000	0.000
207	A	276	LEU	0	0.002	-0.008	10.756	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	277	ARG	1	0.875	0.923	14.583	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	278	ALA	0	0.007	0.009	11.745	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.028	-0.017	13.730	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	280	PHE	0	0.017	0.010	10.350	0.042	0.042	0.000	0.000	0.000	0.000
212	A	281	PRO	0	0.012	0.023	15.903	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.029	-0.047	18.082	0.103	0.103	0.000	0.000	0.000	0.000
214	A	283	PRO	0	0.062	0.055	20.230	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	284	ASP	-1	-0.937	-0.976	21.527	0.419	0.419	0.000	0.000	0.000	0.000
216	A	285	HIS	1	0.761	0.876	23.756	-0.305	-0.305	0.000	0.000	0.000	0.000
217	A	286	THR	0	0.044	0.025	21.321	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	287	MET	0	-0.034	0.001	15.611	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	288	MET	0	0.062	0.022	20.902	-0.056	-0.056	0.000	0.000	0.000	0.000
220	A	289	PRO	0	0.015	0.021	21.496	0.038	0.038	0.000	0.000	0.000	0.000
221	A	290	GLY	0	-0.012	-0.009	22.009	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	291	MET	0	-0.009	0.009	18.908	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	292	PHE	0	-0.002	-0.002	18.099	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	293	VAL	0	-0.011	-0.012	12.818	0.023	0.023	0.000	0.000	0.000	0.000
225	A	294	ARG	1	0.828	0.910	10.509	-1.210	-1.210	0.000	0.000	0.000	0.000
226	A	295	ALA	0	0.038	0.028	9.073	0.360	0.360	0.000	0.000	0.000	0.000
227	A	296	ARG	1	0.845	0.905	3.442	-8.339	-7.033	0.106	-0.631	-0.781	0.006
228	A	297	LEU	0	0.034	0.020	3.470	-0.829	-0.317	0.007	-0.210	-0.308	0.000
229	A	298	GLU	-1	-0.837	-0.885	1.922	-7.859	-9.046	7.658	-3.486	-2.985	-0.040

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:THR)