FMO DATABASE

FMODB ID: LNGK9

Calculation Name: 1VF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VF7

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-23

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2356289.698158
FMO2-HF: Nuclear repulsion	2266921.864673
FMO2-HF: Total energy	-89367.833485
FMO2-MP2: Total energy	-89633.022689

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:26:THR)

Summations of interaction energy for fragment #1(A:26: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.
-5.822	-0.227	3.427	-3.569	-5.454	-0.016

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.000

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	28	ASN	0	-0.011	0.000	2.947	-0.205	2.236	0.295	-1.074	-1.664	-0.002
4	A	29	THR	0	-0.037	-0.026	5.026	0.387	0.460	-0.001	-0.006	-0.066	0.000
5	A	30	GLU	-1	-0.757	-0.868	8.541	-0.801	-0.801	0.000	0.000	0.000	0.000
6	A	31	LEU	0	-0.034	-0.012	11.921	0.068	0.068	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.005	0.016	15.024	0.021	0.021	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.041	0.001	18.467	0.023	0.023	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.842	0.920	20.986	0.186	0.186	0.000	0.000	0.000	0.000
10	A	35	THR	0	0.012	0.002	23.679	0.004	0.004	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.072	-0.043	25.267	0.025	0.025	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.029	0.013	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	38	PHE	0	-0.020	0.007	27.997	0.003	0.003	0.000	0.000	0.000	0.000
14	A	39	ARG	1	0.888	0.923	30.323	0.098	0.098	0.000	0.000	0.000	0.000
15	A	40	ILE	0	0.014	0.006	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	41	ALA	0	-0.002	0.004	36.914	0.003	0.003	0.000	0.000	0.000	0.000
17	A	42	GLU	-1	-0.811	-0.873	40.651	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.022	-0.011	43.947	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	ARG	1	0.796	0.852	46.572	0.060	0.060	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.000	0.014	49.803	0.000	0.000	0.000	0.000	0.000	0.000
21	A	46	GLN	0	0.020	0.002	50.619	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	VAL	0	-0.020	-0.004	54.969	0.001	0.001	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.056	0.031	57.928	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.042	0.028	60.560	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.037	0.029	60.385	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.005	-0.002	54.135	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.025	0.032	58.078	0.000	0.000	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.795	0.863	55.556	0.039	0.039	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.865	0.926	48.737	0.054	0.054	0.000	0.000	0.000	0.000
30	A	55	LEU	0	-0.013	-0.001	50.572	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	56	PHE	0	0.000	0.016	45.544	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	57	LYS	1	0.942	0.963	42.093	0.070	0.070	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.772	-0.857	44.089	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.017	0.006	39.813	0.000	0.000	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.102	-0.069	39.735	0.000	0.000	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.784	-0.876	35.751	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.030	-0.008	38.943	0.005	0.005	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.957	0.965	39.280	0.059	0.059	0.000	0.000	0.000	0.000
39	A	64	ALA	0	0.023	0.006	40.364	0.003	0.003	0.000	0.000	0.000	0.000
40	A	65	GLY	0	0.012	0.005	42.119	0.002	0.002	0.000	0.000	0.000	0.000
41	A	66	GLN	0	0.015	0.017	43.635	0.001	0.001	0.000	0.000	0.000	0.000
42	A	67	GLN	0	-0.044	-0.050	46.665	0.000	0.000	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.055	-0.030	44.576	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	69	TYR	0	0.086	0.020	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	70	GLN	0	-0.030	0.010	52.552	0.000	0.000	0.000	0.000	0.000	0.000
46	A	71	ILE	0	0.004	0.011	55.769	0.000	0.000	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.863	-0.941	58.413	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	73	PRO	0	-0.015	-0.010	61.266	0.000	0.000	0.000	0.000	0.000	0.000
49	A	74	ALA	0	0.005	0.011	63.038	0.001	0.001	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.003	-0.006	66.803	0.001	0.001	0.000	0.000	0.000	0.000
51	A	76	TYR	0	0.000	-0.020	62.334	0.001	0.001	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.851	-0.917	64.929	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.017	0.012	66.730	0.001	0.001	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.872	-0.927	67.676	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.040	-0.031	64.838	0.000	0.000	0.000	0.000	0.000	0.000
56	A	81	GLN	0	-0.070	-0.042	67.546	0.001	0.001	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.044	-0.034	70.587	0.001	0.001	0.000	0.000	0.000	0.000
58	A	83	ALA	0	0.016	0.007	69.561	0.001	0.001	0.000	0.000	0.000	0.000
59	A	84	GLN	0	0.001	-0.013	67.592	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	ALA	0	0.006	0.015	71.336	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.001	0.016	74.372	0.001	0.001	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.027	0.025	69.649	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.004	-0.002	73.748	0.000	0.000	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.026	-0.004	75.648	0.001	0.001	0.000	0.000	0.000	0.000
65	A	90	THR	0	0.002	-0.020	75.873	0.000	0.000	0.000	0.000	0.000	0.000
66	A	91	GLN	0	0.015	0.015	72.803	0.000	0.000	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.840	-0.900	76.778	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.063	0.044	80.021	0.001	0.001	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.006	0.000	78.059	0.000	0.000	0.000	0.000	0.000	0.000
70	A	95	GLN	0	-0.018	-0.012	76.617	0.000	0.000	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.845	0.902	80.412	0.016	0.016	0.000	0.000	0.000	0.000
72	A	97	TYR	0	0.002	-0.020	83.257	0.001	0.001	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.881	0.941	77.610	0.017	0.017	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.010	0.006	82.737	0.000	0.000	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.053	0.018	85.314	0.000	0.000	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.056	-0.022	84.119	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.059	-0.025	85.692	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.896	-0.942	87.566	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	104	GLN	0	-0.147	-0.073	90.060	0.001	0.001	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.026	0.026	91.446	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.059	-0.021	87.131	0.000	0.000	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.024	-0.017	89.430	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	LYS	1	0.990	0.960	85.477	0.014	0.014	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.056	-0.018	83.408	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	GLN	0	0.123	0.085	84.396	0.000	0.000	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.014	-0.003	78.111	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.000	0.001	80.392	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.814	-0.901	79.734	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	114	ALA	0	0.001	0.002	80.078	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.020	-0.003	74.976	0.000	0.000	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.001	0.001	75.675	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.026	0.010	75.169	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	118	TYR	0	-0.016	-0.024	71.865	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	119	LEU	0	-0.025	-0.012	70.433	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	120	GLN	0	0.010	0.001	70.488	0.000	0.000	0.000	0.000	0.000	0.000
96	A	121	SER	0	0.002	-0.007	70.858	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.892	0.938	67.422	0.022	0.022	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.005	-0.002	66.350	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.005	0.004	66.115	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.007	0.005	66.295	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	126	GLU	-1	-0.793	-0.851	59.994	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	127	GLN	0	-0.020	-0.020	60.549	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.022	0.009	62.698	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.829	0.880	58.152	0.031	0.031	0.000	0.000	0.000	0.000
105	A	130	ILE	0	-0.067	-0.026	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.011	0.003	58.352	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.035	0.021	59.677	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	133	ARG	1	0.883	0.966	54.156	0.039	0.039	0.000	0.000	0.000	0.000
109	A	134	TYR	0	-0.012	-0.032	52.827	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	THR	0	-0.023	-0.010	55.816	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.843	0.930	53.655	0.037	0.037	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.030	0.021	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	138	LEU	0	0.002	-0.004	47.908	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	SER	0	0.010	-0.010	41.875	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	PRO	0	-0.020	0.002	42.224	0.001	0.001	0.000	0.000	0.000	0.000
116	A	141	ILE	0	-0.006	-0.010	36.668	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	142	SER	0	0.013	0.005	36.643	0.004	0.004	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.001	-0.002	35.422	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	144	ARG	1	0.880	0.950	34.124	0.101	0.101	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.025	-0.002	37.036	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.036	0.011	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.951	0.950	41.264	0.075	0.075	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.041	-0.023	44.604	0.000	0.000	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.041	-0.009	47.873	0.001	0.001	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.028	-0.012	49.511	0.002	0.002	0.000	0.000	0.000	0.000
126	A	151	THR	0	0.005	-0.001	52.396	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.776	-0.892	54.886	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	153	GLY	0	0.001	-0.002	56.825	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ALA	0	-0.018	0.005	56.847	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.002	0.003	58.935	0.000	0.000	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.007	-0.004	55.122	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.044	-0.031	57.118	0.002	0.002	0.000	0.000	0.000	0.000
133	A	158	ASN	0	0.018	0.000	56.176	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.031	0.018	53.944	0.001	0.001	0.000	0.000	0.000	0.000
135	A	160	GLN	0	-0.023	-0.005	52.724	0.002	0.002	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.047	0.017	52.396	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	162	ASN	0	-0.001	0.010	49.995	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.027	0.022	46.665	0.002	0.002	0.000	0.000	0.000	0.000
139	A	164	MET	0	-0.033	-0.007	48.603	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	ALA	0	0.033	0.011	45.043	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	THR	0	0.004	0.002	39.930	0.002	0.002	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.001	0.005	38.327	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	GLN	0	0.041	0.007	34.197	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	169	GLN	0	0.035	0.027	32.044	0.004	0.004	0.000	0.000	0.000	0.000
145	A	170	LEU	0	0.003	-0.017	29.870	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.828	-0.891	28.464	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	172	PRO	0	-0.026	-0.003	26.463	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.042	-0.021	24.006	0.010	0.010	0.000	0.000	0.000	0.000
149	A	174	TYR	0	0.001	-0.005	24.086	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.015	-0.012	19.070	0.002	0.002	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.876	-0.925	21.454	-0.207	-0.207	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.042	0.032	17.284	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	178	THR	0	0.009	0.009	20.667	0.020	0.020	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.007	-0.007	16.924	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.066	0.029	19.722	0.023	0.023	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.076	0.038	20.855	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	182	THR	0	0.010	-0.007	19.197	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.045	-0.020	16.567	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.058	0.046	16.800	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.025	-0.019	18.708	0.008	0.008	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.828	0.912	11.350	0.499	0.499	0.000	0.000	0.000	0.000
162	A	187	LEU	0	0.019	0.015	12.090	0.026	0.026	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.907	0.947	14.987	0.154	0.154	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.904	0.956	13.817	0.110	0.110	0.000	0.000	0.000	0.000
165	A	190	GLH	0	-0.047	-0.057	10.538	0.046	0.046	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.022	0.026	13.571	0.018	0.018	0.000	0.000	0.000	0.000
167	A	192	ALA	0	-0.068	-0.032	15.532	0.018	0.018	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.046	-0.046	14.173	0.002	0.002	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.008	0.012	14.679	0.028	0.028	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.026	0.001	9.938	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.024	0.003	9.286	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.852	-0.928	10.660	-0.314	-0.314	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.824	0.898	12.614	0.070	0.070	0.000	0.000	0.000	0.000
174	A	199	ALA	0	0.039	0.025	16.231	0.007	0.007	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.015	-0.018	18.242	0.017	0.017	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.893	-0.935	20.521	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	202	ASN	0	-0.043	-0.029	21.654	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.019	0.018	19.131	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.036	0.021	13.470	0.018	0.018	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.827	0.900	12.854	0.306	0.306	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.070	-0.027	12.404	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.021	0.015	11.671	0.073	0.073	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.020	-0.016	13.595	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	209	LYS	1	0.827	0.923	12.448	0.725	0.725	0.000	0.000	0.000	0.000
185	A	210	LEU	0	0.004	-0.008	16.059	0.021	0.021	0.000	0.000	0.000	0.000
186	A	211	GLU	-1	-0.845	-0.923	19.494	-0.230	-0.230	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.861	-0.900	21.498	-0.251	-0.251	0.000	0.000	0.000	0.000
188	A	213	GLY	0	-0.044	-0.019	17.618	0.004	0.004	0.000	0.000	0.000	0.000
189	A	214	SER	0	-0.085	-0.063	16.693	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	215	GLN	0	-0.019	-0.037	12.495	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	216	TYR	0	0.012	-0.033	16.702	0.046	0.046	0.000	0.000	0.000	0.000
192	A	217	PRO	0	-0.028	-0.008	17.400	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.042	-0.037	18.565	0.026	0.026	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.883	-0.913	13.926	-0.331	-0.331	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.052	0.013	16.355	0.038	0.038	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.747	0.851	16.724	0.148	0.148	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.025	0.008	14.984	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.762	-0.857	18.146	-0.166	-0.166	0.000	0.000	0.000	0.000
199	A	224	PHE	0	0.003	0.001	15.244	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.065	-0.043	21.533	0.013	0.013	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.867	-0.920	23.744	-0.157	-0.157	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.018	-0.023	26.321	0.005	0.005	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.033	0.001	27.317	0.012	0.012	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.001	-0.016	27.058	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	230	ASP	-1	-0.819	-0.881	28.529	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	231	GLU	-1	-0.964	-0.980	30.336	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.037	-0.009	32.978	0.005	0.005	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.060	-0.043	28.637	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.035	0.020	27.673	0.002	0.002	0.000	0.000	0.000	0.000
210	A	235	SER	0	-0.088	-0.059	24.921	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	236	VAL	0	-0.009	-0.017	23.260	0.015	0.015	0.000	0.000	0.000	0.000
212	A	237	THR	0	-0.048	-0.016	23.350	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	238	ILE	0	0.010	-0.004	17.993	0.017	0.017	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.892	0.941	21.823	0.143	0.143	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.037	0.012	18.406	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	241	VAL	0	-0.049	-0.029	20.467	0.015	0.015	0.000	0.000	0.000	0.000
217	A	242	PHE	0	0.016	0.014	16.249	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	243	PRO	0	0.054	0.033	21.552	0.018	0.018	0.000	0.000	0.000	0.000
219	A	244	ASN	0	-0.003	0.019	23.765	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	245	PRO	0	0.029	0.027	26.095	0.010	0.010	0.000	0.000	0.000	0.000
221	A	246	ASN	0	-0.057	-0.037	27.541	0.021	0.021	0.000	0.000	0.000	0.000
222	A	247	ASN	0	-0.046	-0.031	28.369	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	248	GLU	-1	-0.884	-0.939	24.579	-0.165	-0.165	0.000	0.000	0.000	0.000
224	A	249	LEU	0	-0.021	0.007	22.124	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	250	LEU	0	-0.003	-0.013	26.705	0.015	0.015	0.000	0.000	0.000	0.000
226	A	251	PRO	0	-0.006	-0.005	27.938	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	252	GLY	0	-0.040	-0.005	28.399	0.007	0.007	0.000	0.000	0.000	0.000
228	A	253	MET	0	0.035	0.033	24.069	0.003	0.003	0.000	0.000	0.000	0.000
229	A	254	PHE	0	-0.074	-0.039	23.139	0.000	0.000	0.000	0.000	0.000	0.000
230	A	255	VAL	0	0.014	0.007	19.468	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	256	HIS	0	0.030	0.001	14.705	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	257	ALA	0	0.012	0.017	14.926	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	258	GLN	0	-0.036	-0.023	10.003	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	259	LEU	0	0.023	0.009	9.178	0.140	0.140	0.000	0.000	0.000	0.000
235	A	260	GLN	0	-0.003	-0.010	2.560	-4.058	-2.535	0.575	-0.978	-1.120	-0.014
236	A	261	GLU	-1	-0.706	-0.812	5.239	-0.155	-0.155	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.056	-0.020	2.561	-1.760	-0.202	2.558	-1.511	-2.604	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)