FMO DATABASE

FMODB ID: 7M2RK

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4758631.519097
FMO2-HF: Nuclear repulsion	4635567.260325
FMO2-HF: Total energy	-123064.258772
FMO2-MP2: Total energy	-123421.869373

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.
-19.436	-10.187	8.239	-8.172	-9.313	-0.063

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 : -0.024 / q_NPA : -0.002

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	-0.056	-0.023	3.446	-0.875	2.296	-0.026	-1.568	-1.577	0.009
4	A	4	LEU	0	0.048	0.006	5.417	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.036	-0.019	8.320	0.142	0.142	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.026	-0.016	10.374	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.775	0.878	9.848	0.806	0.806	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.772	-0.870	13.667	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.053	-0.034	13.517	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.058	0.015	16.082	0.043	0.043	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.020	0.014	17.688	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.077	0.029	12.991	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.033	0.014	14.242	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.904	-0.943	14.927	-0.326	-0.326	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.115	-0.068	9.378	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.064	0.044	7.663	0.111	0.111	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.087	0.025	8.627	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.845	-0.927	2.168	-17.052	-13.994	3.238	-3.429	-2.866	-0.047
19	A	19	GLU	-1	-0.786	-0.854	3.897	-1.438	-1.044	0.001	-0.132	-0.263	-0.001
20	A	20	ILE	0	0.008	-0.007	5.756	0.426	0.426	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.043	0.001	5.310	0.259	0.259	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.011	0.019	2.336	-1.032	-0.116	4.621	-2.297	-3.240	-0.014
23	A	23	ILE	0	-0.042	-0.014	3.691	0.180	0.274	0.004	0.023	-0.120	0.000
24	A	24	LEU	0	0.007	-0.001	6.885	0.071	0.071	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.918	-0.955	2.757	1.585	3.201	0.401	-0.769	-1.247	-0.010
26	A	26	THR	0	-0.025	-0.022	4.890	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.016	0.005	6.968	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.917	0.978	9.324	-0.866	-0.866	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.034	-0.009	6.751	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.009	-0.011	10.185	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.787	0.870	12.618	-0.421	-0.421	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.035	0.006	12.828	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.019	-0.017	11.503	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.017	0.003	15.834	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.800	0.903	18.146	-0.305	-0.305	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.041	-0.008	17.312	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.001	0.017	20.685	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.916	0.973	15.214	-0.415	-0.415	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.024	0.004	18.281	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.057	-0.061	14.921	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.903	0.973	16.564	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.009	-0.030	11.835	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.053	-0.011	14.491	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.800	-0.910	17.880	0.099	0.099	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.044	-0.014	21.354	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.918	0.986	16.618	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.015	-0.022	21.371	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.023	0.001	19.998	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.038	0.024	22.577	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.054	-0.020	23.848	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.043	0.027	25.763	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.022	-0.032	25.837	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.052	0.027	29.933	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.954	0.959	31.494	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.014	0.006	30.967	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.048	0.013	26.787	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.060	0.033	28.159	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.988	1.002	25.622	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.023	0.021	22.695	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.900	0.956	23.708	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.018	-0.005	25.460	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.020	0.005	20.952	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.030	-0.009	17.601	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.809	-0.894	21.299	0.067	0.067	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.028	-0.013	22.183	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.008	-0.014	17.532	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.007	0.002	18.812	0.023	0.023	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.021	0.031	20.402	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.064	-0.045	19.263	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.018	-0.006	14.876	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	-0.013	18.594	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.048	0.039	21.311	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.042	-0.037	22.153	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.012	23.374	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.001	24.973	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.033	-0.033	27.607	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.008	0.004	29.008	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.044	0.040	31.184	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.102	0.031	33.822	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.129	-0.065	35.958	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.893	-0.943	35.320	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.122	-0.076	31.698	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.078	0.067	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.020	-0.002	30.402	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.928	0.967	34.249	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.936	0.966	36.858	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.039	-0.022	39.399	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.873	-0.940	36.646	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.052	-0.008	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.082	0.016	30.401	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	0.000	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.870	-0.934	31.389	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.017	-0.002	31.356	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.019	27.410	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.899	0.947	27.942	0.080	0.080	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.003	0.012	29.374	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.054	0.022	27.352	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.061	-0.015	24.739	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.877	0.938	25.694	0.064	0.064	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.083	-0.047	27.913	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.028	-0.008	24.012	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.821	-0.919	19.542	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	-0.016	18.112	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.022	-0.001	20.171	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.027	0.013	20.628	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.024	0.008	22.073	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.866	0.931	24.247	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.010	-0.019	26.627	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.055	-0.009	28.678	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.764	-0.890	30.065	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.030	0.055	22.380	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.996	1.000	26.743	0.068	0.068	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.887	-0.950	28.965	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.022	-0.023	23.147	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.933	-0.965	23.959	-0.144	-0.144	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.954	-0.976	25.459	-0.103	-0.103	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.072	-0.060	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.045	0.015	21.737	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.919	0.984	23.217	0.116	0.116	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.089	-0.062	25.483	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.018	0.027	22.899	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.060	-0.014	22.497	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.046	0.001	19.992	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.012	0.017	15.927	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.018	0.012	18.078	0.033	0.033	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.026	-0.023	16.094	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.009	-0.011	18.831	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.038	-0.024	20.232	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.093	-0.067	21.988	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.016	0.000	24.553	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.861	-0.949	26.579	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.022	0.033	23.043	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.001	-0.008	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.067	0.019	21.715	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.006	0.010	16.472	0.019	0.019	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.007	-0.010	16.286	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.056	-0.033	17.198	0.026	0.026	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.097	0.058	16.806	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.004	0.009	11.372	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.017	0.011	14.542	0.054	0.054	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.756	-0.872	16.764	0.130	0.130	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.015	-0.018	14.463	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.026	0.007	12.711	0.046	0.046	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.025	-0.035	14.372	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.015	0.014	17.457	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.003	0.007	8.560	0.028	0.028	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.896	-0.938	15.062	0.382	0.382	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.840	0.927	16.383	-0.241	-0.241	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.942	0.961	19.082	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.019	0.022	16.433	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.068	-0.053	14.474	0.055	0.055	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.029	0.007	12.506	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.997	0.988	15.595	-0.105	-0.105	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.005	0.017	17.037	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.020	0.016	18.732	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.935	0.962	21.559	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.018	-0.008	20.591	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.026	-0.022	24.055	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.060	-0.037	25.958	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.026	-0.015	27.828	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.025	-0.001	31.579	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.884	-0.969	32.126	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.033	0.038	29.666	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.019	0.022	28.295	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.018	0.009	25.226	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.010	-0.020	23.329	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.021	0.030	23.233	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.012	-0.035	23.425	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.019	-0.031	19.198	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	0.010	18.750	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.040	0.013	19.709	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.011	-0.003	16.456	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.004	-0.002	14.636	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.011	15.025	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.004	16.967	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.801	0.910	12.958	0.358	0.358	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.098	-0.065	10.323	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.012	0.005	13.446	0.051	0.051	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.076	-0.024	16.413	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.916	-0.943	18.953	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.050	-0.041	20.496	0.012	0.012	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.002	0.005	23.515	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.006	-0.008	27.127	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.011	-0.008	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.036	0.009	31.733	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.036	-0.031	34.477	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.965	-1.019	37.263	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.040	0.057	38.292	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.050	-0.033	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.831	-0.899	32.332	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.017	-0.015	27.606	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.860	-0.939	27.895	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.867	-0.948	28.279	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.885	0.967	25.297	0.102	0.102	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.006	-0.016	23.264	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.022	0.017	23.832	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.991	1.002	25.653	0.115	0.115	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.041	-0.035	20.884	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.002	-0.009	20.975	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.898	-0.933	21.675	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.059	-0.036	21.337	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.015	-0.023	17.418	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.046	0.028	17.959	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.050	-0.014	20.138	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.979	-0.993	15.539	-0.373	-0.373	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.107	-0.044	14.952	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.048	-0.018	16.441	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.010	0.039	19.707	0.028	0.028	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.012	-0.040	20.421	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.012	-0.012	22.769	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.939	-0.971	24.951	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.027	0.030	28.615	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.057	-0.025	30.904	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	HIS	1	0.883	0.926	33.991	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.861	-0.939	36.391	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.031	0.017	35.077	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.021	0.004	35.221	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.951	1.012	33.615	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.003	-0.018	31.712	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.049	-0.031	31.535	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.913	0.966	32.624	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.902	-0.937	30.833	0.050	0.050	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.015	-0.002	28.264	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.804	-0.905	24.052	0.115	0.115	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.011	-0.004	22.189	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.018	0.006	25.670	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.045	-0.042	22.561	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.011	-0.008	27.466	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.797	-0.917	28.491	0.035	0.035	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.061	-0.031	30.471	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.000	-0.002	33.161	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.031	-0.012	35.716	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.029	0.000	37.221	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.012	0.008	33.423	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.028	-0.014	38.490	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.008	0.001	41.466	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.930	-0.952	43.757	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.004	-0.015	45.959	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.912	-0.959	48.804	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.009	-0.007	46.136	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.852	-0.902	45.015	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.882	-0.958	45.069	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.828	0.907	39.819	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.917	0.949	42.095	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.925	0.960	43.930	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.025	0.022	40.922	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.048	0.021	35.983	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.904	0.970	39.763	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.094	-0.054	41.129	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.011	-0.006	35.803	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.083	-0.014	36.477	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.005	0.013	32.724	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.013	-0.034	36.022	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.973	0.961	37.855	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.905	-0.941	39.234	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.017	0.025	34.933	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.043	0.004	33.442	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.861	0.947	34.945	-0.043	-0.043	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.074	-0.034	36.106	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.039	-0.003	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.880	0.943	26.944	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.008	-0.013	31.451	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.947	-0.970	27.847	0.123	0.123	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.007	0.002	27.335	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	MET	0	-0.034	-0.022	21.364	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.013	0.001	26.610	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.059	-0.026	20.867	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.033	-0.010	26.338	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	CYS	0	-0.047	0.003	24.823	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.095	-0.016	26.003	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.043	-0.061	28.504	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.065	0.049	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	HIS	1	0.770	0.883	33.744	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.839	0.913	34.763	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	-0.003	38.587	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.989	-1.001	38.670	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.649	-0.813	33.579	0.038	0.038	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.005	0.013	33.686	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	THR	0	0.030	0.014	36.425	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.836	-0.940	37.307	0.055	0.055	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.955	-0.987	37.520	0.056	0.056	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.006	0.006	33.071	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.028	0.003	31.785	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.763	-0.867	32.611	0.081	0.081	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.042	-0.002	33.253	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.004	-0.011	32.143	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.021	-0.009	29.768	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.096	-0.048	28.551	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.034	0.002	23.300	0.011	0.011	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.017	0.006	24.755	0.011	0.011	0.000	0.000	0.000	0.000
291	A	291	TRP	0	-0.005	-0.003	25.851	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.857	-0.915	21.674	0.203	0.203	0.000	0.000	0.000	0.000
293	A	293	GLN	0	0.016	0.003	20.943	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.035	-0.021	21.152	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.785	-0.883	20.220	0.242	0.242	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.026	-0.012	16.783	0.026	0.026	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.893	0.931	16.755	-0.078	-0.078	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.070	-0.023	17.702	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	HIS	0	-0.091	-0.073	14.469	0.020	0.020	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.083	0.046	12.534	0.038	0.038	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.007	-0.005	12.597	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.886	0.966	14.304	-0.315	-0.315	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.007	-0.006	8.888	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.031	0.022	9.849	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.004	0.011	11.348	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.001	-0.004	10.823	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.007	0.000	5.445	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.026	-0.010	9.033	-0.103	-0.103	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.024	-0.005	11.558	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.002	-0.016	11.685	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.020	0.011	9.498	0.010	0.010	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.015	-0.013	10.331	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.950	0.972	12.371	0.423	0.423	0.000	0.000	0.000	0.000

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