FMO DATABASE

FMODB ID: 1NLRZ

Calculation Name: 2Y7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y7L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

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	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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4211692.131519
FMO2-HF: Nuclear repulsion	4092961.093808
FMO2-HF: Total energy	-118731.037711
FMO2-MP2: Total energy	-119076.074739

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:0:ARG)

Summations of interaction energy for fragment #1(A:0:ARG)

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.
-225.119	-219.371	1.443	-3.368	-3.825	-0.034

Interaction energy analysis for fragmet #1(A:0:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.947

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	2	THR	0	0.009	0.017	3.838	-0.473	1.355	-0.027	-0.946	-0.856	-0.001
4	A	3	ILE	0	-0.053	-0.015	6.510	0.748	0.748	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.013	-0.029	8.858	0.435	0.435	0.000	0.000	0.000	0.000
6	A	5	GLY	0	-0.025	-0.009	12.561	0.016	0.016	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.037	-0.002	11.381	0.367	0.367	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.019	-0.025	14.623	0.718	0.718	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.049	-0.030	17.883	0.567	0.567	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.000	-0.011	20.344	0.307	0.307	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.029	-0.026	23.492	-0.242	-0.242	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.842	-0.902	25.964	-10.255	-10.255	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.068	-0.034	28.393	0.436	0.436	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.016	-0.004	29.525	-0.317	-0.317	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.007	0.008	31.779	0.359	0.359	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.040	-0.017	33.970	0.031	0.031	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.044	-0.033	36.001	0.154	0.154	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.833	0.908	37.378	6.839	6.839	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.016	-0.003	36.592	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.010	0.009	38.656	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.915	-0.947	41.142	-6.511	-6.511	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.016	-0.012	44.666	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.008	0.007	41.637	0.106	0.106	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.083	0.037	42.101	0.052	0.052	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.924	0.982	39.772	7.157	7.157	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.115	0.044	40.008	0.137	0.137	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.034	0.030	35.640	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.816	-0.918	34.817	-8.382	-8.382	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.099	-0.062	36.252	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.036	0.041	34.934	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	30	THR	0	0.030	-0.010	31.848	0.264	0.264	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.040	-0.016	31.825	0.208	0.208	0.000	0.000	0.000	0.000
33	A	32	ASN	0	0.017	0.000	29.538	-0.562	-0.562	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.002	0.010	26.159	0.290	0.290	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.009	0.001	26.039	-0.284	-0.284	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.022	-0.011	21.132	0.153	0.153	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.109	0.063	22.244	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.059	-0.034	16.009	-0.945	-0.945	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.005	-0.019	16.612	0.620	0.620	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.010	0.022	10.507	-0.836	-0.836	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.012	-0.030	12.767	0.652	0.652	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.015	-0.007	11.337	-0.981	-0.981	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.046	-0.015	11.238	-0.808	-0.808	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.044	-0.046	10.604	0.140	0.140	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.069	-0.021	7.323	-1.050	-1.050	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.900	-0.941	4.495	-32.682	-32.614	-0.001	-0.003	-0.064	0.000
47	A	46	PRO	0	-0.024	-0.036	5.309	-0.920	-0.920	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.059	-0.023	3.894	-6.623	-6.421	0.001	-0.041	-0.162	0.000
49	A	48	ASP	-1	-0.738	-0.857	2.326	-52.618	-49.124	1.466	-2.367	-2.594	-0.033
50	A	49	THR	0	-0.034	-0.022	3.694	3.915	4.071	0.004	-0.011	-0.149	0.000
51	A	50	PHE	0	0.023	0.003	6.763	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	51	THR	0	0.000	0.001	10.108	0.085	0.085	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.003	0.026	13.543	0.422	0.422	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.023	-0.029	17.067	0.126	0.126	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.025	0.013	19.950	0.368	0.368	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.008	-0.031	23.399	0.195	0.195	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.003	0.048	26.129	0.125	0.125	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.016	0.008	26.046	0.353	0.353	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.003	0.029	27.424	-0.293	-0.293	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.868	0.915	27.062	8.921	8.921	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.051	0.014	21.834	0.170	0.170	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.147	-0.058	26.987	0.140	0.140	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.075	0.008	25.293	0.254	0.254	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.034	-0.007	27.827	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.028	0.043	23.386	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.046	0.014	20.401	0.183	0.183	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.033	-0.014	17.572	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.021	-0.010	18.552	0.711	0.711	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.765	-0.845	16.924	-17.150	-17.150	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.031	-0.011	14.468	0.821	0.821	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.081	-0.057	17.050	-0.545	-0.545	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.041	0.017	19.718	0.316	0.316	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.908	-0.957	21.812	-11.495	-11.495	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.048	-0.018	23.604	0.013	0.013	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.059	-0.020	17.796	-0.295	-0.295	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.032	-0.045	16.374	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	76	TYR	0	0.026	-0.012	13.978	-0.953	-0.953	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.005	0.003	11.914	-1.670	-1.670	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.003	0.012	12.176	1.003	1.003	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.065	-0.010	11.622	-0.504	-0.504	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.867	-0.943	15.013	-17.576	-17.576	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.053	-0.037	16.966	0.042	0.042	0.000	0.000	0.000	0.000
83	A	82	ASN	0	-0.025	-0.011	16.607	0.137	0.137	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.000	-0.012	20.874	0.204	0.204	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.045	0.035	24.547	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.834	-0.915	26.002	-10.713	-10.713	0.000	0.000	0.000	0.000
87	A	86	GLH	0	-0.039	-0.051	29.279	0.148	0.148	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.078	-0.019	25.937	0.175	0.175	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.058	-0.046	23.318	-0.136	-0.136	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.022	-0.014	26.593	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.071	-0.012	20.518	0.203	0.203	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.064	0.038	23.342	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.043	-0.046	18.011	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.028	0.035	16.626	0.320	0.320	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.012	0.003	12.820	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.006	-0.012	6.778	-2.259	-2.259	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.011	0.003	6.792	2.026	2.026	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.021	-0.019	8.090	-3.739	-3.739	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.022	-0.021	10.007	-1.069	-1.069	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.010	0.014	11.164	1.250	1.250	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.039	-0.029	14.661	-0.386	-0.386	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.005	0.002	17.547	0.420	0.420	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.010	0.009	15.912	-0.491	-0.491	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.030	0.016	11.617	1.072	1.072	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.028	0.007	15.843	-0.827	-0.827	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.921	0.956	15.977	12.460	12.460	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.019	0.002	15.707	0.525	0.525	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.001	0.007	17.619	-0.461	-0.461	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.061	0.022	20.034	0.353	0.353	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.087	-0.023	21.935	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.006	-0.007	19.982	-0.240	-0.240	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.959	0.997	22.736	9.764	9.764	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.010	-0.003	21.211	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.023	0.022	25.332	0.340	0.340	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.015	0.008	25.968	-0.255	-0.255	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.061	-0.036	28.909	0.423	0.423	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.027	0.003	29.281	-0.324	-0.324	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.059	-0.036	31.669	0.482	0.482	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.016	0.000	33.292	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.025	36.113	0.269	0.269	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.020	0.009	37.734	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.080	-0.070	37.216	0.118	0.118	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.021	-0.023	39.612	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.002	0.006	34.807	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.000	-0.029	33.533	0.029	0.029	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.018	0.019	29.835	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.715	-0.788	32.569	-8.700	-8.700	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.018	-0.002	35.462	0.150	0.150	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.069	-0.032	32.900	0.138	0.138	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.716	-0.920	31.105	-9.645	-9.645	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.096	-0.030	34.236	0.165	0.165	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.839	0.919	36.382	8.400	8.400	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.047	-0.027	31.056	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.012	0.001	36.737	0.157	0.157	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.002	-0.006	40.076	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.021	0.023	42.130	0.083	0.083	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.941	0.972	38.348	7.400	7.400	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.020	-0.017	35.276	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.045	-0.034	30.970	0.054	0.054	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.027	0.024	28.271	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.011	-0.021	25.177	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.014	0.006	21.975	0.067	0.067	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.026	-0.028	20.181	0.349	0.349	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.717	-0.826	14.536	-17.538	-17.538	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.046	0.022	15.363	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.929	-0.956	15.923	-14.237	-14.237	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.117	-0.065	17.902	0.866	0.866	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.933	0.947	20.172	11.165	11.165	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.020	0.032	20.816	0.217	0.217	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.040	-0.035	24.190	0.020	0.020	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.046	0.047	27.767	0.190	0.190	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.102	-0.051	30.786	0.147	0.147	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.002	-0.006	34.058	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.922	-0.960	36.033	-6.986	-6.986	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.022	-0.016	33.507	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.885	-0.941	39.622	-6.827	-6.827	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.057	0.034	42.448	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.008	0.004	44.701	0.094	0.094	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.046	-0.017	46.058	0.091	0.091	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.028	-0.011	48.816	0.150	0.150	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.008	0.000	50.588	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.117	0.048	50.618	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.032	-0.012	52.040	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.026	0.022	54.997	0.070	0.070	0.000	0.000	0.000	0.000
165	A	166	TYR	0	0.012	0.019	52.478	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.026	-0.011	46.724	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.017	-0.017	47.263	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.002	0.008	41.249	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.025	0.030	41.571	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.873	0.959	34.603	8.559	8.559	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.026	0.008	33.833	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.070	0.036	31.132	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.013	-0.027	29.248	0.042	0.042	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.043	-0.032	26.881	0.107	0.107	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.022	-0.005	28.740	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.053	-0.025	31.731	0.157	0.157	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.874	0.943	34.337	8.983	8.983	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.022	-0.006	35.881	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.020	0.019	37.561	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.024	-0.021	39.170	0.097	0.097	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.029	-0.002	42.782	0.046	0.046	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.023	-0.025	44.552	0.103	0.103	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.025	-0.020	47.090	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.037	0.016	49.582	0.079	0.079	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.002	0.018	53.268	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.019	-0.007	55.335	0.013	0.013	0.000	0.000	0.000	0.000
187	A	188	CYS	0	0.023	0.040	56.421	0.032	0.032	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.925	-0.962	58.431	-5.193	-5.193	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.085	-0.068	59.073	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.058	0.047	58.268	0.031	0.031	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.064	-0.064	55.364	0.029	0.029	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.011	-0.009	59.789	0.013	0.013	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.001	-0.018	59.649	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.018	0.010	58.023	0.028	0.028	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.006	0.014	56.433	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.041	0.006	50.224	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.000	-0.006	50.462	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.005	-0.010	45.388	0.066	0.066	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.012	-0.002	50.724	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.010	-0.009	48.044	0.013	0.013	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.009	-0.006	50.042	0.125	0.125	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.008	-0.027	49.827	-0.141	-0.141	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.026	0.019	47.184	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.013	0.004	44.870	-0.202	-0.202	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.048	-0.015	43.660	0.112	0.112	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.000	0.006	43.708	-0.173	-0.173	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.780	-0.874	38.272	-8.094	-8.094	0.000	0.000	0.000	0.000
208	A	209	CYS	0	-0.106	-0.071	41.817	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.118	-0.064	38.435	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.042	-0.011	36.040	-0.267	-0.267	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.003	-0.006	39.120	0.099	0.099	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.072	-0.039	38.518	-0.127	-0.127	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.044	-0.041	42.542	0.125	0.125	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.023	0.021	45.758	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.028	-0.005	46.795	0.103	0.103	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.008	-0.007	45.837	-0.174	-0.174	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.821	0.890	45.737	6.796	6.796	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.029	0.017	47.696	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.058	-0.013	46.028	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.022	0.008	40.212	0.194	0.194	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.823	-0.914	42.733	-6.752	-6.752	0.000	0.000	0.000	0.000
222	A	223	TRP	0	-0.103	-0.079	39.545	0.034	0.034	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.062	-0.032	43.621	0.035	0.035	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.058	0.026	40.017	0.077	0.077	0.000	0.000	0.000	0.000
225	A	226	PRO	0	-0.015	-0.016	42.483	0.062	0.062	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.038	0.025	41.354	-0.185	-0.185	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.063	-0.026	41.515	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.012	-0.003	42.240	0.130	0.130	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.810	-0.868	44.020	-6.492	-6.492	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.014	-0.020	46.720	0.036	0.036	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.053	0.026	48.726	0.085	0.085	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.032	-0.001	52.056	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.022	-0.008	47.421	0.029	0.029	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.019	0.026	53.576	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.929	0.972	45.588	6.830	6.830	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.025	0.014	51.407	0.043	0.043	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.004	0.004	49.248	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.036	0.016	46.273	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.045	0.021	47.496	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.014	0.005	50.241	0.042	0.042	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.047	0.029	46.494	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.038	-0.006	50.046	0.091	0.091	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.002	-0.020	49.617	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.927	-0.949	52.926	-5.253	-5.253	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.017	-0.019	54.208	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	248	GLN	0	0.004	0.006	56.301	0.046	0.046	0.000	0.000	0.000	0.000
247	A	249	ASN	0	0.015	-0.015	58.057	0.011	0.011	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.040	-0.002	53.772	-0.109	-0.109	0.000	0.000	0.000	0.000
249	A	251	PRO	0	0.025	0.019	54.277	0.088	0.088	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.062	0.034	55.884	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.026	-0.014	54.361	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.064	-0.043	49.123	-0.127	-0.127	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.832	0.913	49.694	6.062	6.062	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.002	0.003	49.540	-0.166	-0.166	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.010	0.003	43.198	0.029	0.029	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.010	-0.030	46.271	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.728	-0.857	41.092	-7.534	-7.534	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.042	0.011	42.050	0.012	0.012	0.000	0.000	0.000	0.000
259	A	261	TYR	0	0.021	-0.003	33.556	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.043	-0.004	39.891	0.209	0.209	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.018	0.013	39.498	-0.311	-0.311	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.001	-0.016	40.410	0.225	0.225	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.969	-0.980	40.751	-7.200	-7.200	0.000	0.000	0.000	0.000
264	A	266	ASN	0	-0.011	-0.007	41.282	-0.255	-0.255	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.029	0.021	35.825	0.139	0.139	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.881	-0.948	39.024	-7.975	-7.975	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.902	0.944	41.504	6.625	6.625	0.000	0.000	0.000	0.000
268	A	270	TYR	0	0.008	-0.008	42.935	0.054	0.054	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.009	-0.021	46.673	0.005	0.005	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.022	0.014	46.408	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	273	THR	0	0.002	0.000	50.631	0.054	0.054	0.000	0.000	0.000	0.000
272	A	274	TYR	0	0.025	-0.008	47.799	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.015	-0.016	53.969	0.099	0.099	0.000	0.000	0.000	0.000
274	A	276	ASN	0	-0.046	-0.037	55.726	0.047	0.047	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.855	-0.914	56.952	-5.032	-5.032	0.000	0.000	0.000	0.000
276	A	278	TYR	0	0.004	-0.025	58.044	-0.116	-0.116	0.000	0.000	0.000	0.000
277	A	279	THR	0	0.055	0.043	60.070	0.114	0.114	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.914	-0.958	61.878	-4.946	-4.946	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.075	-0.046	64.580	0.078	0.078	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.011	0.020	66.528	0.039	0.039	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.056	-0.028	67.526	0.040	0.040	0.000	0.000	0.000	0.000
282	A	285	THR	0	-0.017	-0.027	63.858	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.036	-0.003	62.113	0.077	0.077	0.000	0.000	0.000	0.000
284	A	287	VAL	0	0.004	-0.009	62.102	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.929	-0.966	60.104	-5.160	-5.160	0.000	0.000	0.000	0.000
286	A	289	PRO	0	0.009	0.017	58.112	-0.112	-0.112	0.000	0.000	0.000	0.000
287	A	290	PHE	0	0.015	0.015	52.283	0.027	0.027	0.000	0.000	0.000	0.000
288	A	291	THR	0	-0.032	-0.029	54.016	-0.081	-0.081	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.023	0.003	49.408	0.032	0.032	0.000	0.000	0.000	0.000
290	A	293	THR	0	-0.016	-0.008	48.854	0.010	0.010	0.000	0.000	0.000	0.000
291	A	294	TRP	0	-0.034	-0.009	44.307	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	295	TRP	0	0.005	-0.022	44.365	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.018	0.016	40.258	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	297	TYR	0	-0.040	0.004	32.807	0.197	0.197	0.000	0.000	0.000	0.000
295	A	298	LYS	1	0.939	0.960	37.096	7.417	7.417	0.000	0.000	0.000	0.000
296	A	299	ASN	0	0.024	-0.002	31.461	-0.166	-0.166	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.065	-0.032	31.066	0.264	0.264	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.946	-0.969	27.512	-10.677	-10.677	0.000	0.000	0.000	0.000
299	A	302	ALA	0	-0.054	-0.033	23.522	0.221	0.221	0.000	0.000	0.000	0.000
300	A	303	ASP	-1	-0.934	-0.959	23.969	-10.678	-10.678	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.020	-0.012	20.796	-0.151	-0.151	0.000	0.000	0.000	0.000
302	A	305	ASP	-1	-0.880	-0.902	23.203	-10.708	-10.708	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.076	0.006	21.982	-0.372	-0.372	0.000	0.000	0.000	0.000
304	A	307	ASP	-1	-0.917	-0.938	22.507	-10.604	-10.604	0.000	0.000	0.000	0.000
305	A	308	VAL	0	-0.033	-0.015	18.867	-0.496	-0.496	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.028	-0.018	20.508	0.603	0.603	0.000	0.000	0.000	0.000
307	A	310	VAL	0	0.034	0.010	20.134	-0.767	-0.767	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.022	-0.013	19.244	0.266	0.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ARG)