FMO DATABASE

FMODB ID: 2LJ1R

Calculation Name: 1A1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q51742

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4758072.512548
FMO2-HF: Nuclear repulsion	4635005.413835
FMO2-HF: Total energy	-123067.098713
FMO2-MP2: Total energy	-123424.54184

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:1:VAL)

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

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.
-18.966	-10.491	10.202	-8.616	-10.063	-0.062

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.001

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	3	SER	0	-0.027	-0.017	3.778	-1.095	2.400	-0.029	-1.914	-1.553	0.011
4	A	4	LEU	0	0.042	0.008	6.284	-0.122	-0.122	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.035	-0.015	8.649	0.102	0.102	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.019	-0.017	11.152	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.783	0.881	9.789	0.667	0.667	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.782	-0.874	13.858	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.054	-0.024	13.404	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.050	0.015	16.055	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.012	0.004	17.687	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.067	0.023	12.334	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.049	0.027	14.236	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.914	-0.951	14.927	-0.271	-0.271	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.117	-0.081	9.265	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.059	0.034	7.668	0.084	0.084	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.082	0.025	8.618	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.850	-0.927	2.075	-16.387	-14.206	4.210	-3.441	-2.950	-0.048
19	A	19	GLU	-1	-0.794	-0.845	3.891	-1.201	-0.807	0.001	-0.127	-0.269	-0.001
20	A	20	ILE	0	0.011	-0.007	5.751	0.472	0.472	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.051	0.001	4.873	0.287	0.287	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.006	0.008	2.279	-1.098	-0.253	5.222	-2.398	-3.669	-0.013
23	A	23	ILE	0	-0.040	-0.014	3.513	0.263	0.279	0.007	0.141	-0.164	0.000
24	A	24	LEU	0	0.005	0.006	6.909	0.037	0.037	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.923	-0.957	2.708	1.582	3.126	0.791	-0.877	-1.458	-0.011
26	A	26	THR	0	-0.031	-0.028	4.902	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.019	0.008	6.472	-0.214	-0.214	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.870	0.956	8.976	-0.801	-0.801	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.020	-0.002	6.268	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.002	-0.011	9.848	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.793	0.887	12.228	-0.412	-0.412	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.028	0.005	12.074	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.033	-0.020	11.233	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.016	-0.006	15.569	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.803	0.900	17.802	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.038	-0.006	17.212	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.003	0.021	20.394	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.905	0.964	14.919	-0.425	-0.425	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.010	18.046	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.023	-0.032	14.851	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.876	0.950	16.633	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.007	-0.029	11.869	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.053	-0.009	14.554	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.780	-0.880	18.131	0.122	0.122	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.043	-0.016	21.587	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.897	0.976	17.249	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.031	-0.028	21.690	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.005	0.002	19.992	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.030	0.030	22.469	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.041	-0.016	23.656	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.041	0.023	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.019	-0.025	25.867	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.036	0.024	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.954	0.961	31.532	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.005	-0.002	31.038	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.048	0.004	26.941	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.058	0.035	28.267	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.905	0.975	25.394	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.025	0.030	22.625	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.890	0.945	23.800	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.012	-0.011	25.528	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.019	-0.017	20.909	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.023	-0.012	17.630	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.810	-0.890	21.329	0.085	0.085	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.014	-0.008	22.059	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	-0.007	17.595	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.010	0.006	18.833	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.027	20.385	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.039	-0.023	18.870	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.024	-0.010	14.705	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	-0.018	18.681	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.042	0.040	21.261	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.044	-0.044	22.136	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.014	0.013	23.291	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	0.003	24.913	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.049	-0.050	27.553	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.017	0.003	28.706	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.043	0.021	31.161	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.093	0.044	33.810	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.117	-0.059	35.950	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.859	-0.934	35.343	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.110	-0.063	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.047	0.052	34.033	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.017	-0.007	30.158	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.903	0.957	34.095	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.946	0.962	36.772	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.026	-0.010	39.350	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.885	-0.948	36.193	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.028	0.003	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.061	0.020	30.232	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.006	-0.005	31.133	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.905	31.650	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.013	0.010	31.762	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	0.002	27.544	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.857	0.909	28.240	0.060	0.060	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.000	0.006	29.850	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.051	0.023	27.495	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.049	-0.005	25.153	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.874	0.935	26.273	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.079	-0.045	28.346	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.020	-0.006	24.389	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.800	-0.907	19.897	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.008	-0.010	18.191	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.025	-0.009	20.255	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.022	0.019	20.575	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.023	0.009	22.029	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.832	0.922	24.260	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.005	-0.015	26.661	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.021	-0.009	28.726	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.746	-0.877	30.067	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.007	0.017	22.314	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.927	0.948	26.743	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.896	-0.967	28.965	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.028	-0.017	23.038	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.839	-0.921	23.727	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.891	-0.925	25.459	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.057	-0.039	25.140	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.050	0.015	21.692	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.833	0.929	23.403	0.087	0.087	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.059	-0.043	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.032	0.039	22.933	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.088	-0.038	23.055	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.034	-0.003	20.468	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.016	0.026	16.183	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.011	0.004	18.239	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.016	-0.018	15.858	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.003	-0.002	18.790	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.021	-0.023	20.294	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.079	-0.056	22.054	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.013	0.005	24.645	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.858	-0.934	26.583	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.000	0.020	23.124	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.018	0.002	21.236	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.058	0.012	21.719	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.035	0.022	16.337	0.019	0.019	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.025	-0.013	16.392	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.016	-0.006	17.031	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.089	0.053	16.828	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.005	0.012	11.163	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.020	0.011	13.922	0.049	0.049	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.732	-0.823	16.143	0.137	0.137	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.008	-0.026	13.828	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.019	0.009	12.083	0.041	0.041	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.030	-0.031	13.590	0.023	0.023	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.012	0.011	16.831	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.053	0.029	8.023	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.896	-0.940	14.538	0.352	0.352	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.789	0.885	15.900	-0.252	-0.252	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.880	0.931	18.679	-0.148	-0.148	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.010	0.022	16.192	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.070	-0.056	14.189	0.049	0.049	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.024	0.009	11.852	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.812	0.902	15.271	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.018	0.019	16.740	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.031	-0.019	18.610	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.887	0.942	21.137	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.036	-0.011	20.374	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.021	-0.019	23.584	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.052	-0.038	25.706	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.009	-0.009	27.576	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.035	0.017	31.321	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.855	-0.957	32.125	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.028	0.029	29.665	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.017	-0.004	27.988	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.019	0.006	25.239	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.003	-0.024	23.331	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.025	0.029	23.234	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.004	-0.023	23.603	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.040	-0.038	19.102	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.010	0.021	18.750	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.034	0.009	19.707	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.014	-0.006	16.565	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.002	0.006	14.733	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.014	15.020	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	-0.003	16.961	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.804	0.917	12.943	0.325	0.325	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.087	-0.055	10.490	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.032	0.022	13.439	0.041	0.041	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.053	-0.014	16.404	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.827	-0.890	18.888	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.039	-0.030	20.520	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.011	0.008	23.510	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.029	-0.008	27.070	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.010	-0.007	28.744	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.005	-0.035	31.754	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.016	0.002	34.475	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.843	-0.925	37.260	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.003	0.022	38.287	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.062	-0.033	35.558	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.839	-0.881	32.469	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.007	-0.016	27.567	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.822	-0.922	27.917	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.754	-0.875	28.272	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.879	0.969	25.369	0.077	0.077	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.018	-0.021	23.342	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.012	0.020	23.824	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.842	0.908	25.643	0.093	0.093	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.018	-0.027	20.779	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.004	-0.007	20.946	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.895	-0.932	21.664	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.057	-0.033	21.541	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.006	-0.029	17.397	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.046	0.037	17.945	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.055	-0.024	20.126	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.982	-0.989	15.420	-0.377	-0.377	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.086	-0.044	15.333	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.004	0.009	16.426	0.037	0.037	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.007	0.039	19.689	0.031	0.031	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.065	-0.077	20.411	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.037	0.003	22.761	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.823	-0.918	24.942	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.018	0.027	28.607	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.060	-0.024	30.897	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	1	0.811	0.860	33.985	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.829	-0.927	36.398	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.011	0.012	34.845	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.008	-0.002	34.884	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.860	0.958	33.168	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.014	-0.008	31.585	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.051	-0.033	31.059	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.844	0.913	32.137	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.823	-0.885	30.804	0.038	0.038	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.006	0.018	27.757	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.792	-0.884	23.580	0.099	0.099	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.003	0.002	21.565	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.002	0.012	25.039	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.063	-0.074	21.852	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.026	-0.029	26.820	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.780	-0.903	28.086	0.047	0.047	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.075	-0.030	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.028	-0.038	32.926	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.024	-0.015	35.523	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.050	-0.004	37.224	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.007	0.018	33.244	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.013	-0.007	38.434	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.017	-0.010	41.074	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.922	-0.956	43.713	0.015	0.015	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.015	-0.003	45.738	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.942	-0.963	48.923	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.004	-0.007	46.161	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.787	-0.835	44.874	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.913	-0.982	45.369	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.875	0.929	39.651	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.808	0.875	41.939	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.933	0.963	43.673	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.011	0.011	41.302	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.042	0.013	35.781	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.866	0.959	39.473	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.086	-0.063	41.014	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.022	-0.006	35.173	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.048	0.013	36.005	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.019	0.016	31.911	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.003	-0.026	35.284	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.923	0.929	37.156	-0.052	-0.052	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.868	-0.913	38.596	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.022	0.030	34.666	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.038	0.000	32.920	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.821	0.913	34.359	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.061	-0.027	35.455	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.038	-0.002	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.833	0.900	26.181	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.004	-0.013	31.005	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.888	-0.931	26.678	0.115	0.115	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.006	0.006	26.874	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.013	-0.016	20.471	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.039	0.011	25.989	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.076	-0.034	19.795	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.056	0.007	25.538	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.019	0.023	24.041	0.008	0.008	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.033	0.004	25.422	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.040	-0.044	28.144	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.066	0.038	31.294	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	HIS	1	0.773	0.886	33.130	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.771	0.833	34.569	-0.068	-0.068	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.005	-0.004	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.931	-0.968	38.213	0.024	0.024	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.679	-0.828	32.883	0.043	0.043	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.008	0.008	32.830	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.011	-0.012	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.785	-0.901	36.517	0.057	0.057	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.868	-0.923	36.762	0.054	0.054	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.000	0.016	32.331	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.009	0.024	30.915	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.750	-0.828	31.854	0.081	0.081	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.035	-0.013	32.854	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.023	-0.021	31.525	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.026	-0.019	29.182	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.088	-0.043	27.909	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.016	-0.005	22.315	0.010	0.010	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.011	0.004	23.992	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.009	0.005	25.050	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.829	-0.884	20.922	0.213	0.213	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.003	-0.011	20.118	0.020	0.020	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.027	-0.016	20.486	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.789	-0.884	19.915	0.256	0.256	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.027	-0.026	16.191	0.039	0.039	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.850	0.910	16.356	-0.098	-0.098	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.070	-0.025	17.704	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.074	-0.062	13.864	0.032	0.032	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.075	0.038	12.370	0.048	0.048	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.015	0.007	12.741	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.840	0.918	14.276	-0.345	-0.345	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.005	-0.003	9.019	0.010	0.010	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.021	0.013	9.850	0.020	0.020	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.007	0.016	11.359	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.001	-0.003	10.824	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.001	0.001	5.643	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.031	-0.014	8.984	-0.098	-0.098	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.028	-0.007	11.721	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.003	-0.015	12.199	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.026	0.008	10.282	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.022	-0.009	11.065	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.948	0.970	12.898	0.345	0.345	0.000	0.000	0.000	0.000

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