FMO DATABASE

FMODB ID: 6Y1QZ

Calculation Name: 1SGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGV

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHP7

Base Structure: X-ray

Registration Date: 2023-09-24

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3017601.596359
FMO2-HF: Nuclear repulsion	2919375.288732
FMO2-HF: Total energy	-98226.307627
FMO2-MP2: Total energy	-98512.52961

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-0.841	1.459	0.005	-1.033	-1.271	0.001

Interaction energy analysis for fragmet #1(A:3:ALA)

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 : -0.003

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	5	GLY	0	0.010	0.025	3.086	-1.895	0.004	-0.003	-0.926	-0.970	0.001
4	A	6	PRO	0	-0.049	-0.032	5.055	0.775	0.799	-0.001	-0.004	-0.018	0.000
5	A	7	GLY	0	0.050	0.014	7.846	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.010	-0.005	10.374	0.087	0.087	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.026	0.008	11.387	0.020	0.020	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.003	0.012	13.394	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.024	-0.012	13.698	0.025	0.025	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.763	-0.844	17.755	0.134	0.134	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.731	0.870	20.708	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.030	0.009	20.921	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.091	0.043	23.987	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.029	0.027	26.624	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.070	-0.030	20.049	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.048	-0.003	23.109	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.061	0.000	20.918	0.021	0.021	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.075	-0.036	19.215	0.029	0.029	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.787	-0.868	18.182	0.203	0.203	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.052	0.034	16.080	0.032	0.032	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.013	0.019	13.924	0.068	0.068	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.012	-0.009	13.415	0.062	0.062	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.915	0.954	13.677	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	26	CYS	0	0.023	0.012	10.893	0.060	0.060	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.833	0.914	9.069	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.916	0.960	8.469	-0.224	-0.224	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.009	0.018	8.091	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.013	-0.004	5.091	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.023	-0.001	3.654	0.693	1.070	0.009	-0.103	-0.283	0.000
30	A	32	THR	0	0.009	-0.011	5.143	-0.604	-0.604	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.988	0.983	6.820	0.019	0.019	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.791	0.915	8.677	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.035	0.023	8.887	0.104	0.104	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.008	-0.003	11.282	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.035	0.010	14.557	0.047	0.047	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.032	0.018	17.351	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.052	0.029	19.786	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.030	-0.007	23.004	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.025	0.005	23.769	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.769	-0.869	25.537	0.104	0.104	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.012	0.000	27.052	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.019	0.020	28.086	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.003	0.015	28.591	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.049	-0.021	26.022	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.033	0.019	24.697	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.002	0.004	21.623	0.021	0.021	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.023	-0.003	18.903	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.019	0.018	16.702	0.032	0.032	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.006	-0.013	12.072	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.016	0.008	12.178	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.018	0.005	5.801	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.732	-0.880	5.437	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.931	0.967	8.314	0.080	0.080	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.052	0.050	10.705	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.032	-0.042	11.974	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.808	0.896	14.157	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.041	0.022	15.648	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.017	0.008	15.008	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.011	0.003	18.697	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.030	-0.020	21.435	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.009	0.000	18.125	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.021	-0.018	22.449	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.018	-0.010	24.442	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.011	0.018	25.664	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.038	0.025	27.554	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.771	0.861	26.489	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.025	0.005	29.447	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.030	-0.036	29.205	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.079	0.065	32.062	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.038	-0.037	33.391	0.006	0.006	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.022	-0.013	36.000	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.018	0.008	38.856	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.837	0.922	41.694	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.036	0.012	44.687	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.044	0.003	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.003	-0.011	47.100	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.033	0.050	45.966	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.017	-0.023	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.009	-0.015	41.887	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.036	-0.040	38.106	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.840	-0.904	38.836	0.055	0.055	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.788	-0.869	36.018	0.073	0.073	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.055	0.022	37.774	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.976	-0.963	33.652	0.081	0.081	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.041	-0.007	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.009	-0.011	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.013	-0.004	44.613	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.040	-0.009	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.049	-0.025	49.415	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.024	-0.003	50.269	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.024	0.002	52.440	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.039	-0.028	53.588	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.087	0.040	51.786	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.839	0.922	53.848	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.038	0.019	55.480	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.011	0.014	52.068	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.014	0.001	54.837	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.029	-0.005	49.827	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.903	-0.946	51.411	0.026	0.026	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.023	-0.007	53.103	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.005	-0.007	47.787	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.870	-0.941	47.335	0.038	0.038	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.014	0.011	48.712	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.032	-0.017	49.920	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.042	-0.012	43.019	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.811	-0.886	45.722	0.037	0.037	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.828	0.915	47.506	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.016	-0.008	44.747	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.815	0.911	42.276	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.019	-0.007	42.686	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.904	-0.952	41.491	0.039	0.039	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.011	0.012	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	DLE	0	0.002	0.001	34.464	0.001	0.001	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.944	-0.983	37.395	0.034	0.034	0.000	0.000	0.000	0.000
115	A	145	ALA	0	-0.013	-0.005	38.164	0.003	0.003	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.858	0.917	31.579	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	147	PRO	0	0.050	0.025	37.458	0.001	0.001	0.000	0.000	0.000	0.000
118	A	148	ILE	0	-0.086	-0.034	34.902	0.005	0.005	0.000	0.000	0.000	0.000
119	A	149	ARG	1	0.799	0.878	36.618	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	150	ILE	0	0.006	0.001	36.849	0.005	0.005	0.000	0.000	0.000	0.000
121	A	151	ASP	-1	-0.816	-0.905	37.402	0.046	0.046	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.691	0.799	36.708	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.043	0.001	39.086	0.004	0.004	0.000	0.000	0.000	0.000
124	A	154	GLU	-1	-0.815	-0.881	40.778	0.043	0.043	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.028	0.003	41.485	0.003	0.003	0.000	0.000	0.000	0.000
126	A	156	LEU	0	-0.033	-0.001	37.416	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.028	-0.019	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	158	ALA	0	0.036	0.016	44.265	0.001	0.001	0.000	0.000	0.000	0.000
129	A	159	ARG	1	0.738	0.825	41.158	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	160	ARG	1	0.915	0.957	47.285	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	161	ARG	1	0.829	0.910	45.410	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	162	ASP	-1	-0.790	-0.885	49.652	0.030	0.030	0.000	0.000	0.000	0.000
133	A	163	GLN	0	-0.016	-0.011	53.300	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	LEU	0	0.006	0.019	48.692	0.000	0.000	0.000	0.000	0.000	0.000
135	A	165	ILE	0	-0.018	-0.012	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	166	ASP	-1	-0.785	-0.853	43.352	0.050	0.050	0.000	0.000	0.000	0.000
137	A	167	ILE	0	-0.006	-0.013	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.773	-0.836	39.454	0.058	0.058	0.000	0.000	0.000	0.000
139	A	169	VAL	0	0.011	-0.008	38.802	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.834	-0.906	35.484	0.069	0.069	0.000	0.000	0.000	0.000
141	A	171	ILE	0	-0.007	-0.002	35.622	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	172	ASP	-1	-0.811	-0.871	34.116	0.071	0.071	0.000	0.000	0.000	0.000
143	A	173	CYS	0	-0.032	-0.009	33.001	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	174	SER	0	0.056	0.031	32.493	0.005	0.005	0.000	0.000	0.000	0.000
145	A	175	SER	0	-0.010	-0.031	30.910	0.008	0.008	0.000	0.000	0.000	0.000
146	A	176	GLY	0	0.080	0.040	30.916	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	177	THR	0	-0.086	-0.039	30.723	0.000	0.000	0.000	0.000	0.000	0.000
148	A	178	TYR	0	0.052	0.025	32.653	0.001	0.001	0.000	0.000	0.000	0.000
149	A	179	ILE	0	0.042	0.033	33.308	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	180	ARG	1	0.742	0.844	32.885	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	181	ALA	0	0.051	0.028	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	LEU	0	0.011	0.017	39.200	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	183	ALA	0	-0.002	-0.006	40.462	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	184	ARG	1	0.786	0.869	42.316	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	185	ASP	-1	-0.840	-0.901	44.526	0.040	0.040	0.000	0.000	0.000	0.000
156	A	186	LEU	0	-0.008	0.001	44.686	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	187	GLY	0	0.025	0.008	46.651	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	188	ASP	-1	-0.911	-0.972	48.515	0.036	0.036	0.000	0.000	0.000	0.000
159	A	189	ALA	0	-0.044	-0.015	49.904	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	190	LEU	0	-0.068	-0.028	49.186	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	191	GLY	0	-0.025	-0.005	52.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.109	-0.065	50.711	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	193	GLY	0	0.058	0.037	49.271	0.000	0.000	0.000	0.000	0.000	0.000
164	A	194	GLY	0	0.010	-0.024	45.887	0.000	0.000	0.000	0.000	0.000	0.000
165	A	195	HIS	0	-0.102	-0.043	41.215	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	VAL	0	0.012	0.009	35.889	0.000	0.000	0.000	0.000	0.000	0.000
167	A	197	THR	0	-0.032	-0.034	38.478	0.001	0.001	0.000	0.000	0.000	0.000
168	A	198	ALA	0	0.014	0.015	34.285	0.003	0.003	0.000	0.000	0.000	0.000
169	A	199	LEU	0	0.001	0.002	31.558	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	200	ARG	1	0.849	0.879	25.073	-0.123	-0.123	0.000	0.000	0.000	0.000
171	A	201	ARG	1	0.781	0.884	23.326	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	202	THR	0	0.062	0.014	26.671	0.013	0.013	0.000	0.000	0.000	0.000
173	A	203	ARG	1	0.854	0.907	26.301	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	204	VAL	0	-0.040	-0.025	22.985	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.017	0.002	24.138	0.006	0.006	0.000	0.000	0.000	0.000
176	A	206	ARG	1	0.863	0.935	23.206	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	207	PHE	0	-0.021	0.005	19.097	0.001	0.001	0.000	0.000	0.000	0.000
178	A	208	GLU	-1	-0.776	-0.884	22.983	0.086	0.086	0.000	0.000	0.000	0.000
179	A	209	LEU	0	-0.019	-0.029	22.423	0.017	0.017	0.000	0.000	0.000	0.000
180	A	210	ASP	-1	-0.845	-0.895	22.819	0.124	0.124	0.000	0.000	0.000	0.000
181	A	211	GLN	0	-0.050	-0.039	19.175	0.011	0.011	0.000	0.000	0.000	0.000
182	A	212	ALA	0	-0.074	-0.031	17.769	0.036	0.036	0.000	0.000	0.000	0.000
183	A	213	ARG	1	0.880	0.934	11.402	-0.415	-0.415	0.000	0.000	0.000	0.000
184	A	214	SER	0	0.028	-0.006	17.308	0.013	0.013	0.000	0.000	0.000	0.000
185	A	215	LEU	0	-0.028	-0.051	14.294	0.033	0.033	0.000	0.000	0.000	0.000
186	A	216	ASP	-1	-0.852	-0.891	14.484	0.274	0.274	0.000	0.000	0.000	0.000
187	A	217	ASP	-1	-0.786	-0.884	14.710	0.301	0.301	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.009	-0.015	10.394	0.028	0.028	0.000	0.000	0.000	0.000
189	A	219	ALA	0	-0.051	-0.034	10.070	0.147	0.147	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.974	-0.973	10.790	0.194	0.194	0.000	0.000	0.000	0.000
191	A	221	ARG	1	0.824	0.896	9.332	-0.271	-0.271	0.000	0.000	0.000	0.000
192	A	222	PRO	0	-0.017	-0.001	5.196	0.052	0.052	0.000	0.000	0.000	0.000
193	A	223	ALA	0	0.032	0.020	5.819	0.108	0.108	0.000	0.000	0.000	0.000
194	A	224	LEU	0	-0.051	-0.013	7.371	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	225	SER	0	-0.004	0.013	9.844	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	226	LEU	0	0.029	0.020	12.957	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	227	SER	0	-0.004	-0.037	10.536	0.082	0.082	0.000	0.000	0.000	0.000
198	A	228	LEU	0	-0.032	-0.039	11.006	0.009	0.009	0.000	0.000	0.000	0.000
199	A	229	ASP	-1	-0.793	-0.896	12.917	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.789	-0.858	13.696	0.045	0.045	0.000	0.000	0.000	0.000
201	A	231	ALA	0	-0.021	-0.008	15.053	0.005	0.005	0.000	0.000	0.000	0.000
202	A	232	CYS	0	-0.057	-0.036	16.385	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	233	LEU	0	0.006	-0.008	19.012	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	234	LEU	0	-0.005	0.024	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	235	MET	0	-0.066	-0.037	20.161	0.007	0.007	0.000	0.000	0.000	0.000
206	A	236	PHE	0	-0.041	-0.012	20.209	0.000	0.000	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.078	0.052	24.846	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	238	ARG	1	0.811	0.861	21.932	0.032	0.032	0.000	0.000	0.000	0.000
209	A	239	ARG	1	0.824	0.901	25.958	0.013	0.013	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.799	-0.861	26.124	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	241	LEU	0	-0.053	-0.015	25.261	0.004	0.004	0.000	0.000	0.000	0.000
212	A	242	THR	0	0.008	-0.025	27.722	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	243	ALA	0	0.041	0.003	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.017	0.019	27.605	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	245	GLU	-1	-0.758	-0.845	29.039	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	246	ALA	0	0.043	0.019	23.929	0.002	0.002	0.000	0.000	0.000	0.000
217	A	247	SER	0	-0.042	-0.027	24.222	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	248	ALA	0	-0.001	-0.005	25.605	0.000	0.000	0.000	0.000	0.000	0.000
219	A	249	ALA	0	0.047	0.016	24.121	0.003	0.003	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.010	0.003	21.156	0.004	0.004	0.000	0.000	0.000	0.000
221	A	251	ASN	0	-0.065	-0.040	21.927	0.002	0.002	0.000	0.000	0.000	0.000
222	A	252	GLY	0	-0.020	-0.011	24.205	0.005	0.005	0.000	0.000	0.000	0.000
223	A	253	ARG	1	0.861	0.935	25.214	0.036	0.036	0.000	0.000	0.000	0.000
224	A	254	SER	0	0.015	0.026	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	255	LEU	0	-0.016	-0.005	27.857	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	PRO	0	0.042	0.006	32.110	0.003	0.003	0.000	0.000	0.000	0.000
227	A	257	ALA	0	-0.040	-0.001	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	258	VAL	0	-0.030	-0.037	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	259	GLY	0	-0.014	0.002	35.440	0.000	0.000	0.000	0.000	0.000	0.000
230	A	260	ILE	0	-0.061	-0.025	30.029	0.001	0.001	0.000	0.000	0.000	0.000
231	A	261	ASP	-1	-0.841	-0.914	33.014	0.023	0.023	0.000	0.000	0.000	0.000
232	A	262	GLY	0	-0.049	-0.030	30.419	0.001	0.001	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.086	-0.046	24.390	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.024	-0.048	25.747	0.001	0.001	0.000	0.000	0.000	0.000
235	A	265	ALA	0	0.011	-0.001	21.557	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.010	-0.003	22.932	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	267	CYS	0	-0.021	-0.017	21.000	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	268	ASP	-1	-0.788	-0.913	19.461	-0.100	-0.100	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.029	-0.002	22.836	0.003	0.003	0.000	0.000	0.000	0.000
240	A	270	ASP	-1	-0.893	-0.927	17.854	-0.150	-0.150	0.000	0.000	0.000	0.000
241	A	271	GLY	0	-0.055	-0.025	20.040	0.000	0.000	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.835	0.920	12.940	0.225	0.225	0.000	0.000	0.000	0.000
243	A	273	VAL	0	0.004	-0.010	17.119	0.009	0.009	0.000	0.000	0.000	0.000
244	A	274	ILE	0	-0.023	0.000	17.372	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	275	ALA	0	-0.015	-0.018	19.000	0.001	0.001	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.015	0.031	19.792	0.002	0.002	0.000	0.000	0.000	0.000
247	A	277	LEU	0	-0.016	-0.010	22.481	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	278	ARG	1	1.014	1.008	26.244	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	279	ASP	-1	-0.680	-0.805	29.737	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	280	GLU	-1	-0.834	-0.901	32.422	0.018	0.018	0.000	0.000	0.000	0.000
251	A	281	GLY	0	0.065	0.040	35.669	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	282	SER	0	-0.036	-0.036	38.242	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.848	0.933	33.940	0.009	0.009	0.000	0.000	0.000	0.000
254	A	284	THR	0	0.034	0.035	29.324	0.002	0.002	0.000	0.000	0.000	0.000
255	A	285	ARG	1	0.837	0.888	29.405	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	286	SER	0	-0.007	-0.011	24.291	0.003	0.003	0.000	0.000	0.000	0.000
257	A	287	VAL	0	-0.024	-0.006	23.602	0.003	0.003	0.000	0.000	0.000	0.000
258	A	288	ALA	0	0.008	-0.012	19.214	0.007	0.007	0.000	0.000	0.000	0.000
259	A	289	VAL	0	0.017	0.031	19.107	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	290	LEU	0	-0.048	-0.020	15.217	0.011	0.011	0.000	0.000	0.000	0.000
261	A	291	ARG	1	0.860	0.932	14.220	0.137	0.137	0.000	0.000	0.000	0.000
262	A	292	PRO	0	-0.008	0.011	15.537	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)