FMO DATABASE

FMODB ID: QNV5Y

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	OptHSide
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	-2081814.184547
FMO2-HF: Nuclear repulsion	1995922.713083
FMO2-HF: Total energy	-85891.471463
FMO2-MP2: Total energy	-86143.901067

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.
-7.4	-10.417	14.664	-5.595	-6.054	-0.028

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 : -0.032 / q_NPA : -0.029

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	-0.905	-0.954	3.858	2.521	3.912	-0.019	-0.629	-0.743	0.000
4	A	56	LEU	0	0.025	0.021	6.339	-0.467	-0.467	0.000	0.000	0.000	0.000
5	A	57	PRO	0	-0.032	-0.011	9.951	0.260	0.260	0.000	0.000	0.000	0.000
6	A	58	GLY	0	0.061	0.022	13.256	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	59	ARG	1	0.900	0.961	14.780	-0.141	-0.141	0.000	0.000	0.000	0.000
8	A	60	THR	0	0.037	0.022	17.424	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	61	SER	0	-0.037	-0.021	19.253	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	62	ALA	0	0.021	-0.005	21.967	0.016	0.016	0.000	0.000	0.000	0.000
11	A	63	TYR	0	0.040	0.037	22.132	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.912	0.941	24.630	-0.109	-0.109	0.000	0.000	0.000	0.000
13	A	65	ILE	0	0.008	0.006	28.089	0.015	0.015	0.000	0.000	0.000	0.000
14	A	66	ALA	0	0.001	0.010	31.020	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	67	GLU	-1	-0.829	-0.891	34.759	0.062	0.062	0.000	0.000	0.000	0.000
16	A	68	VAL	0	-0.026	-0.014	37.703	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	69	ARG	1	0.797	0.857	40.474	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	70	PRO	0	0.008	0.022	43.805	0.000	0.000	0.000	0.000	0.000	0.000
19	A	71	GLN	0	0.014	-0.001	45.754	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	72	VAL	0	-0.017	-0.012	49.078	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	73	SER	0	0.033	0.023	51.765	0.002	0.002	0.000	0.000	0.000	0.000
22	A	74	GLY	0	0.028	0.024	54.151	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	75	ILE	0	0.026	0.019	54.191	0.001	0.001	0.000	0.000	0.000	0.000
24	A	76	ILE	0	-0.032	0.001	48.402	0.000	0.000	0.000	0.000	0.000	0.000
25	A	77	LEU	0	-0.003	-0.001	51.988	0.000	0.000	0.000	0.000	0.000	0.000
26	A	78	LYS	1	0.881	0.934	47.652	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	79	ARG	1	0.824	0.910	42.700	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	80	ASN	0	-0.050	-0.038	44.887	0.001	0.001	0.000	0.000	0.000	0.000
29	A	81	PHE	0	0.010	0.024	39.437	0.003	0.003	0.000	0.000	0.000	0.000
30	A	82	LYS	1	0.981	0.985	38.870	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	83	GLU	-1	-0.809	-0.878	38.026	0.107	0.107	0.000	0.000	0.000	0.000
32	A	84	GLY	0	0.014	0.014	33.648	0.005	0.005	0.000	0.000	0.000	0.000
33	A	85	SER	0	-0.078	-0.045	33.024	0.013	0.013	0.000	0.000	0.000	0.000
34	A	86	ASP	-1	-0.811	-0.914	30.341	0.203	0.203	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.044	-0.028	33.442	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	88	GLU	-1	-0.816	-0.891	34.446	0.132	0.132	0.000	0.000	0.000	0.000
37	A	89	ALA	0	-0.009	-0.009	35.925	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	90	GLY	0	0.001	0.006	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	91	VAL	0	-0.024	-0.013	40.303	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	92	SER	0	-0.040	-0.025	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	93	LEU	0	0.005	0.008	39.409	0.004	0.004	0.000	0.000	0.000	0.000
42	A	94	TYR	0	0.038	-0.020	42.805	0.003	0.003	0.000	0.000	0.000	0.000
43	A	95	GLN	0	-0.065	-0.015	46.676	0.000	0.000	0.000	0.000	0.000	0.000
44	A	96	ILE	0	0.012	0.007	49.871	0.001	0.001	0.000	0.000	0.000	0.000
45	A	97	ASP	-1	-0.869	-0.946	52.479	0.043	0.043	0.000	0.000	0.000	0.000
46	A	98	PRO	0	0.012	0.006	55.518	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	99	ALA	0	0.010	0.020	57.322	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	100	THR	0	0.036	-0.001	60.659	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	101	TYR	0	-0.020	-0.030	56.227	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	102	GLN	0	-0.018	-0.035	60.023	0.000	0.000	0.000	0.000	0.000	0.000
51	A	103	ALA	0	0.033	0.023	61.280	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	104	THR	0	-0.015	0.001	62.102	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	105	TYR	0	0.015	0.002	60.814	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	106	ASP	-1	-0.816	-0.890	63.046	0.029	0.029	0.000	0.000	0.000	0.000
55	A	107	SER	0	-0.044	-0.031	66.171	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	108	ALA	0	0.040	0.021	64.709	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	109	LYS	1	0.832	0.902	63.520	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	110	GLY	0	0.005	0.009	67.325	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	111	ASP	-1	-0.914	-0.965	69.812	0.017	0.017	0.000	0.000	0.000	0.000
60	A	112	LEU	0	-0.037	-0.013	66.495	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	113	ALA	0	-0.012	-0.005	70.191	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	114	LYS	1	0.941	0.976	72.588	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	115	ALA	0	0.045	0.033	72.388	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	116	GLN	0	0.025	-0.006	69.854	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	117	ALA	0	-0.007	0.014	74.287	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	118	ALA	0	-0.005	-0.009	77.644	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	119	ALA	0	0.024	-0.006	75.660	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	120	ASN	0	-0.016	-0.010	77.533	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	121	ILE	0	-0.023	-0.022	79.012	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	122	ALA	0	0.027	0.017	80.758	0.000	0.000	0.000	0.000	0.000	0.000
71	A	123	GLN	0	0.000	0.008	78.861	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	124	LEU	0	0.007	-0.009	81.388	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	125	THR	0	-0.059	-0.024	84.228	0.000	0.000	0.000	0.000	0.000	0.000
74	A	126	VAL	0	0.073	0.057	82.868	0.000	0.000	0.000	0.000	0.000	0.000
75	A	127	ASN	0	0.005	-0.002	82.055	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	128	ARG	1	0.869	0.917	86.028	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	129	TYR	0	0.056	0.022	88.999	0.000	0.000	0.000	0.000	0.000	0.000
78	A	130	GLN	0	0.050	0.025	84.681	0.000	0.000	0.000	0.000	0.000	0.000
79	A	131	LYS	1	0.877	0.940	89.056	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.009	0.013	91.345	0.000	0.000	0.000	0.000	0.000	0.000
81	A	133	LEU	0	0.007	0.023	89.532	0.000	0.000	0.000	0.000	0.000	0.000
82	A	134	GLY	0	-0.015	-0.003	93.929	0.000	0.000	0.000	0.000	0.000	0.000
83	A	135	THR	0	-0.043	-0.027	96.977	0.000	0.000	0.000	0.000	0.000	0.000
84	A	136	GLN	0	-0.008	-0.027	99.226	0.000	0.000	0.000	0.000	0.000	0.000
85	A	137	TYR	0	-0.049	-0.028	98.394	0.000	0.000	0.000	0.000	0.000	0.000
86	A	138	ILE	0	-0.022	0.024	93.289	0.000	0.000	0.000	0.000	0.000	0.000
87	A	139	SER	0	-0.015	-0.037	95.653	0.000	0.000	0.000	0.000	0.000	0.000
88	A	140	LYS	1	0.849	0.880	89.351	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	141	GLN	0	0.019	0.016	91.125	0.000	0.000	0.000	0.000	0.000	0.000
90	A	142	GLU	-1	-0.784	-0.855	90.941	0.005	0.005	0.000	0.000	0.000	0.000
91	A	143	TYR	0	-0.027	-0.019	85.494	0.000	0.000	0.000	0.000	0.000	0.000
92	A	144	ASP	-1	-0.805	-0.892	86.927	0.002	0.002	0.000	0.000	0.000	0.000
93	A	145	GLN	0	-0.048	-0.017	86.150	0.000	0.000	0.000	0.000	0.000	0.000
94	A	146	ALA	0	0.008	0.004	85.987	0.000	0.000	0.000	0.000	0.000	0.000
95	A	147	LEU	0	-0.025	-0.034	82.701	0.000	0.000	0.000	0.000	0.000	0.000
96	A	148	ALA	0	-0.011	0.011	81.628	0.000	0.000	0.000	0.000	0.000	0.000
97	A	149	ASP	-1	-0.859	-0.915	81.167	0.007	0.007	0.000	0.000	0.000	0.000
98	A	150	ALA	0	0.014	0.006	79.967	0.001	0.001	0.000	0.000	0.000	0.000
99	A	151	GLN	0	-0.018	-0.002	74.771	0.001	0.001	0.000	0.000	0.000	0.000
100	A	152	GLN	0	0.041	0.023	76.244	0.000	0.000	0.000	0.000	0.000	0.000
101	A	153	ALA	0	-0.015	-0.014	76.328	0.001	0.001	0.000	0.000	0.000	0.000
102	A	154	ASN	0	-0.036	-0.044	73.831	0.001	0.001	0.000	0.000	0.000	0.000
103	A	155	ALA	0	0.002	0.020	71.946	0.000	0.000	0.000	0.000	0.000	0.000
104	A	156	ALA	0	0.001	0.014	71.116	0.001	0.001	0.000	0.000	0.000	0.000
105	A	157	VAL	0	-0.013	-0.017	69.939	0.001	0.001	0.000	0.000	0.000	0.000
106	A	158	THR	0	-0.047	-0.027	66.858	0.001	0.001	0.000	0.000	0.000	0.000
107	A	159	ALA	0	0.002	-0.001	66.788	0.001	0.001	0.000	0.000	0.000	0.000
108	A	160	ALA	0	0.025	0.003	66.464	0.001	0.001	0.000	0.000	0.000	0.000
109	A	161	LYS	1	0.897	0.955	64.404	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	162	ALA	0	0.034	0.018	62.114	0.001	0.001	0.000	0.000	0.000	0.000
111	A	163	ALA	0	0.000	0.021	61.716	0.001	0.001	0.000	0.000	0.000	0.000
112	A	164	VAL	0	-0.005	-0.008	62.027	0.002	0.002	0.000	0.000	0.000	0.000
113	A	165	GLU	-1	-0.792	-0.848	56.138	0.026	0.026	0.000	0.000	0.000	0.000
114	A	166	THR	0	-0.024	-0.024	57.837	0.001	0.001	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.004	-0.004	57.556	0.002	0.002	0.000	0.000	0.000	0.000
116	A	168	ARG	1	0.799	0.863	54.256	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	169	ILE	0	-0.027	-0.014	51.945	0.003	0.003	0.000	0.000	0.000	0.000
118	A	170	ASN	0	0.005	-0.001	53.214	0.002	0.002	0.000	0.000	0.000	0.000
119	A	171	LEU	0	0.019	0.024	54.455	0.002	0.002	0.000	0.000	0.000	0.000
120	A	172	ALA	0	-0.019	-0.005	51.423	0.003	0.003	0.000	0.000	0.000	0.000
121	A	173	TYR	0	-0.020	-0.011	46.462	0.002	0.002	0.000	0.000	0.000	0.000
122	A	174	THR	0	-0.045	-0.020	50.099	0.002	0.002	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.876	0.962	45.433	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	176	VAL	0	0.034	0.012	44.172	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.047	-0.028	42.180	0.005	0.005	0.000	0.000	0.000	0.000
126	A	178	SER	0	0.033	0.006	36.189	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	179	PRO	0	0.009	-0.006	36.840	0.001	0.001	0.000	0.000	0.000	0.000
128	A	180	ILE	0	-0.011	0.001	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	181	SER	0	0.040	0.006	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	182	GLY	0	-0.033	-0.021	30.501	0.005	0.005	0.000	0.000	0.000	0.000
131	A	183	ARG	1	0.830	0.934	28.075	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	184	ILE	0	-0.004	0.003	31.613	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	185	GLY	0	0.012	0.009	34.264	0.009	0.009	0.000	0.000	0.000	0.000
134	A	186	LYS	1	0.953	0.953	35.024	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	187	SER	0	-0.042	-0.008	38.124	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	188	ASN	0	-0.089	-0.058	39.650	0.004	0.004	0.000	0.000	0.000	0.000
137	A	189	VAL	0	-0.012	-0.002	42.955	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	190	THR	0	0.027	0.022	46.115	0.004	0.004	0.000	0.000	0.000	0.000
139	A	191	GLU	-1	-0.802	-0.922	48.223	0.075	0.075	0.000	0.000	0.000	0.000
140	A	192	GLY	0	0.012	0.001	50.592	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.036	0.002	50.478	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	194	LEU	0	-0.014	-0.008	52.557	0.000	0.000	0.000	0.000	0.000	0.000
143	A	195	VAL	0	0.001	0.002	48.752	0.001	0.001	0.000	0.000	0.000	0.000
144	A	196	GLN	0	0.008	-0.011	50.941	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	197	ASN	0	-0.010	-0.012	50.206	0.002	0.002	0.000	0.000	0.000	0.000
146	A	198	GLY	0	0.051	0.025	48.314	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	199	GLN	0	-0.040	-0.001	46.376	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	200	ALA	0	0.047	0.008	45.605	0.001	0.001	0.000	0.000	0.000	0.000
149	A	201	THR	0	0.007	0.016	43.062	0.001	0.001	0.000	0.000	0.000	0.000
150	A	202	ALA	0	0.038	0.027	39.946	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	203	LEU	0	0.005	0.005	42.025	0.002	0.002	0.000	0.000	0.000	0.000
152	A	204	ALA	0	0.037	0.026	38.696	0.004	0.004	0.000	0.000	0.000	0.000
153	A	205	THR	0	0.004	0.004	33.325	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	206	VAL	0	-0.004	-0.003	32.892	0.008	0.008	0.000	0.000	0.000	0.000
155	A	207	GLN	0	-0.001	-0.008	28.158	0.004	0.004	0.000	0.000	0.000	0.000
156	A	208	GLN	0	0.024	0.018	25.802	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	209	LEU	0	-0.026	-0.011	25.144	0.004	0.004	0.000	0.000	0.000	0.000
158	A	210	ASP	-1	-0.794	-0.915	23.112	0.304	0.304	0.000	0.000	0.000	0.000
159	A	211	PRO	0	-0.004	0.011	21.252	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	212	ILE	0	-0.056	-0.016	18.261	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	213	TYR	0	-0.041	-0.042	18.130	0.028	0.028	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.016	-0.027	13.700	0.034	0.034	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.854	-0.892	14.915	0.087	0.087	0.000	0.000	0.000	0.000
164	A	216	VAL	0	0.009	-0.008	10.145	0.067	0.067	0.000	0.000	0.000	0.000
165	A	217	THR	0	-0.037	-0.019	13.455	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	218	GLN	0	0.033	0.012	10.010	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	219	SER	0	-0.019	-0.039	13.511	0.043	0.043	0.000	0.000	0.000	0.000
168	A	220	SER	0	0.032	-0.010	15.167	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	221	ASN	0	-0.046	-0.025	15.801	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	222	ASP	-1	-0.805	-0.856	11.613	-0.777	-0.777	0.000	0.000	0.000	0.000
171	A	223	MET	0	-0.112	-0.024	11.897	-0.137	-0.137	0.000	0.000	0.000	0.000
172	A	241	LYS	1	0.975	0.961	12.334	0.290	0.290	0.000	0.000	0.000	0.000
173	A	242	ALA	0	-0.010	0.008	8.290	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	243	LYS	1	0.848	0.913	6.195	-0.465	-0.465	0.000	0.000	0.000	0.000
175	A	244	VAL	0	0.034	0.018	6.365	0.165	0.165	0.000	0.000	0.000	0.000
176	A	245	SER	0	0.000	0.004	6.778	0.000	0.000	0.000	0.000	0.000	0.000
177	A	246	LEU	0	0.003	0.006	8.560	0.163	0.163	0.000	0.000	0.000	0.000
178	A	247	ILE	0	-0.043	-0.009	8.442	0.067	0.067	0.000	0.000	0.000	0.000
179	A	248	THR	0	-0.023	-0.034	11.462	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	249	SER	0	0.005	-0.013	15.201	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	250	ASP	-1	-0.928	-0.943	14.816	0.499	0.499	0.000	0.000	0.000	0.000
182	A	251	GLY	0	0.037	0.007	13.794	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	252	ILE	0	-0.058	-0.029	12.919	0.198	0.198	0.000	0.000	0.000	0.000
184	A	253	LYS	1	0.974	0.989	10.851	-1.400	-1.400	0.000	0.000	0.000	0.000
185	A	254	PHE	0	0.018	0.013	12.939	-0.112	-0.112	0.000	0.000	0.000	0.000
186	A	255	PRO	0	0.011	0.016	13.600	0.131	0.131	0.000	0.000	0.000	0.000
187	A	256	GLN	0	-0.073	-0.040	14.808	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	257	ASP	-1	-0.852	-0.932	10.127	1.598	1.598	0.000	0.000	0.000	0.000
189	A	258	GLY	0	-0.024	-0.015	11.166	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	259	THR	0	-0.038	-0.019	10.840	0.089	0.089	0.000	0.000	0.000	0.000
191	A	260	LEU	0	0.037	0.007	10.254	0.046	0.046	0.000	0.000	0.000	0.000
192	A	261	GLU	-1	-0.856	-0.910	13.342	0.036	0.036	0.000	0.000	0.000	0.000
193	A	262	PHE	0	0.005	-0.004	17.175	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	263	SER	0	-0.061	-0.019	17.049	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	264	ASP	-1	-0.906	-0.964	17.757	-0.190	-0.190	0.000	0.000	0.000	0.000
196	A	265	VAL	0	-0.044	-0.014	15.858	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	266	THR	0	-0.025	-0.008	18.345	0.042	0.042	0.000	0.000	0.000	0.000
198	A	267	VAL	0	-0.004	-0.008	19.329	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.850	-0.913	21.264	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	269	GLN	0	-0.055	-0.017	23.212	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	270	THR	0	-0.033	-0.015	26.663	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	271	THR	0	-0.081	-0.051	22.868	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	272	GLY	0	0.051	0.031	21.678	0.004	0.004	0.000	0.000	0.000	0.000
204	A	273	SER	0	-0.020	-0.021	18.155	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	274	ILE	0	0.001	-0.008	14.729	0.020	0.020	0.000	0.000	0.000	0.000
206	A	275	THR	0	-0.011	-0.010	14.988	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	276	LEU	0	0.008	0.005	10.529	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	277	ARG	1	0.889	0.939	14.532	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	278	ALA	0	-0.004	-0.006	11.945	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.030	-0.022	13.967	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	280	PHE	0	0.018	0.003	10.853	0.047	0.047	0.000	0.000	0.000	0.000
212	A	281	PRO	0	0.012	0.024	16.030	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.043	-0.050	18.565	0.090	0.090	0.000	0.000	0.000	0.000
214	A	283	PRO	0	0.073	0.048	20.726	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	284	ASP	-1	-0.941	-0.967	22.574	0.373	0.373	0.000	0.000	0.000	0.000
216	A	285	HIS	1	0.741	0.862	24.353	-0.265	-0.265	0.000	0.000	0.000	0.000
217	A	286	THR	0	0.035	0.018	21.543	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	287	MET	0	-0.038	0.008	16.008	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	288	MET	0	0.049	0.018	21.155	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	289	PRO	0	0.006	0.012	21.845	0.027	0.027	0.000	0.000	0.000	0.000
221	A	290	GLY	0	-0.056	-0.039	22.625	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	291	MET	0	-0.036	-0.002	19.057	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	292	PHE	0	-0.028	-0.021	18.252	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	293	VAL	0	0.019	-0.001	13.035	0.029	0.029	0.000	0.000	0.000	0.000
225	A	294	ARG	1	0.927	0.986	9.932	-0.636	-0.636	0.000	0.000	0.000	0.000
226	A	295	ALA	0	0.037	0.011	9.223	0.207	0.207	0.000	0.000	0.000	0.000
227	A	296	ARG	1	0.873	0.934	2.866	-5.708	-5.060	0.113	-0.193	-0.569	0.000
228	A	297	LEU	0	0.031	0.022	4.186	0.006	0.498	0.002	-0.224	-0.270	0.000
229	A	298	GLU	-1	-0.856	-0.903	1.971	-2.691	-8.239	14.568	-4.549	-4.472	-0.028

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