FMO DATABASE

FMODB ID: 98N32

Calculation Name: 2R3Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R3Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEE3

Base Structure: X-ray

Registration Date: 2023-09-20

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3466201.432897
FMO2-HF: Nuclear repulsion	3361400.499964
FMO2-HF: Total energy	-104800.932933
FMO2-MP2: Total energy	-105109.739368

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:42:MET)

Summations of interaction energy for fragment #1(A:42:MET)

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.
0.238	2.471	-0.017	-1.15	-1.066	0.003

Interaction energy analysis for fragmet #1(A:42:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.027

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	44	PRO	0	0.002	0.010	3.890	-0.522	1.711	-0.017	-1.150	-1.066	0.003
4	A	45	ALA	0	0.034	0.025	6.449	0.029	0.029	0.000	0.000	0.000	0.000
5	A	46	SER	0	0.014	-0.005	8.805	0.066	0.066	0.000	0.000	0.000	0.000
6	A	47	TYR	0	0.047	0.027	11.938	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	48	ASN	0	0.036	0.015	13.829	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.003	0.006	15.075	0.017	0.017	0.000	0.000	0.000	0.000
9	A	50	ALA	0	0.028	0.018	16.774	0.028	0.028	0.000	0.000	0.000	0.000
10	A	51	VAL	0	0.024	0.009	18.823	0.019	0.019	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.873	0.922	14.809	0.542	0.542	0.000	0.000	0.000	0.000
12	A	53	ARG	1	0.849	0.920	19.657	0.271	0.271	0.000	0.000	0.000	0.000
13	A	54	ALA	0	0.039	0.025	22.826	0.019	0.019	0.000	0.000	0.000	0.000
14	A	55	ALA	0	0.007	0.011	23.693	0.015	0.015	0.000	0.000	0.000	0.000
15	A	56	PRO	0	0.013	-0.004	24.436	0.014	0.014	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.006	0.016	27.627	0.011	0.011	0.000	0.000	0.000	0.000
17	A	58	VAL	0	-0.060	-0.007	28.079	0.013	0.013	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.003	0.012	30.536	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	60	ASN	0	0.045	0.023	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.026	-0.017	34.658	0.001	0.001	0.000	0.000	0.000	0.000
21	A	62	TYR	0	-0.025	-0.034	35.631	0.000	0.000	0.000	0.000	0.000	0.000
22	A	63	ASN	0	-0.018	0.011	41.155	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.853	0.899	44.666	0.060	0.060	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.036	0.013	47.315	0.001	0.001	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.027	-0.028	51.018	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	67	ASN	0	-0.025	-0.023	54.212	0.002	0.002	0.000	0.000	0.000	0.000
27	A	68	THR	0	-0.038	-0.005	49.323	0.002	0.002	0.000	0.000	0.000	0.000
28	A	69	ASN	0	-0.032	-0.027	51.668	0.002	0.002	0.000	0.000	0.000	0.000
29	A	70	SER	0	-0.006	-0.032	54.678	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	HIS	0	-0.023	0.012	55.808	0.002	0.002	0.000	0.000	0.000	0.000
31	A	72	ASN	0	-0.015	0.000	56.080	0.000	0.000	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.031	-0.010	52.010	0.000	0.000	0.000	0.000	0.000	0.000
33	A	74	LEU	0	0.013	0.005	48.932	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.863	-0.914	47.480	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	76	ILE	0	-0.022	-0.024	41.879	0.001	0.001	0.000	0.000	0.000	0.000
36	A	77	ARG	1	0.857	0.928	45.309	0.045	0.045	0.000	0.000	0.000	0.000
37	A	78	THR	0	0.002	-0.004	42.766	0.002	0.002	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.038	-0.020	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	80	GLY	0	-0.008	0.000	36.649	0.004	0.004	0.000	0.000	0.000	0.000
40	A	81	SER	0	-0.013	0.000	32.902	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	82	GLY	0	0.045	0.027	34.282	0.008	0.008	0.000	0.000	0.000	0.000
42	A	83	VAL	0	-0.026	-0.016	32.077	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	84	ILE	0	-0.007	0.007	33.426	0.008	0.008	0.000	0.000	0.000	0.000
44	A	85	MET	0	-0.014	0.001	33.708	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	86	ASP	-1	-0.781	-0.880	35.216	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	87	GLN	0	0.066	0.018	34.596	0.003	0.003	0.000	0.000	0.000	0.000
47	A	88	ARG	1	0.831	0.907	38.179	0.071	0.071	0.000	0.000	0.000	0.000
48	A	89	GLY	0	-0.001	0.003	39.863	0.003	0.003	0.000	0.000	0.000	0.000
49	A	90	TYR	0	-0.013	0.000	40.559	0.002	0.002	0.000	0.000	0.000	0.000
50	A	91	ILE	0	-0.003	-0.014	37.116	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	92	ILE	0	0.006	0.015	37.097	0.005	0.005	0.000	0.000	0.000	0.000
52	A	93	THR	0	0.010	-0.016	37.530	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	94	ASN	0	0.015	-0.013	38.086	0.000	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.854	0.927	40.874	0.037	0.037	0.000	0.000	0.000	0.000
55	A	96	HIS	0	-0.045	-0.057	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	97	VAL	0	-0.009	0.011	39.348	0.000	0.000	0.000	0.000	0.000	0.000
57	A	98	ILE	0	-0.028	-0.013	42.705	0.000	0.000	0.000	0.000	0.000	0.000
58	A	99	ASN	0	0.044	0.035	45.452	0.001	0.001	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.914	-0.961	48.812	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	101	ALA	0	-0.027	0.005	47.780	0.000	0.000	0.000	0.000	0.000	0.000
61	A	102	ASP	-1	-0.813	-0.889	49.787	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	103	GLN	0	-0.014	-0.022	47.007	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.002	0.009	43.038	0.000	0.000	0.000	0.000	0.000	0.000
64	A	105	ILE	0	-0.033	-0.011	40.448	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	106	VAL	0	0.009	-0.001	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	107	ALA	0	-0.011	-0.004	35.564	0.001	0.001	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.016	-0.010	33.048	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	109	GLN	0	-0.018	-0.025	27.855	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.849	-0.903	29.081	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	111	GLY	0	0.019	0.012	30.743	0.001	0.001	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.742	0.852	33.333	0.132	0.132	0.000	0.000	0.000	0.000
72	A	113	VAL	0	0.001	-0.009	36.321	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.015	-0.015	37.919	0.002	0.002	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.826	-0.893	41.975	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	116	ALA	0	-0.052	-0.035	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	117	LEU	0	0.009	0.015	44.681	0.003	0.003	0.000	0.000	0.000	0.000
77	A	118	LEU	0	0.022	0.004	46.675	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	119	VAL	0	-0.043	-0.027	46.194	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.081	0.040	47.629	0.003	0.003	0.000	0.000	0.000	0.000
80	A	121	SER	0	-0.075	-0.044	46.664	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	122	ASP	-1	-0.715	-0.817	45.974	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	123	SER	0	0.006	-0.014	46.535	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.026	-0.003	47.729	0.000	0.000	0.000	0.000	0.000	0.000
84	A	125	THR	0	-0.025	-0.047	42.453	0.000	0.000	0.000	0.000	0.000	0.000
85	A	126	ASP	-1	-0.742	-0.848	42.341	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.003	0.024	39.066	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	128	ALA	0	0.009	-0.013	42.244	0.004	0.004	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.005	0.007	41.978	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	130	LEU	0	0.018	0.017	41.273	0.003	0.003	0.000	0.000	0.000	0.000
90	A	131	LYS	1	0.855	0.913	42.772	0.067	0.067	0.000	0.000	0.000	0.000
91	A	132	ILE	0	0.028	0.038	38.403	0.002	0.002	0.000	0.000	0.000	0.000
92	A	133	ASN	0	-0.037	-0.042	42.981	0.002	0.002	0.000	0.000	0.000	0.000
93	A	134	ALA	0	0.025	0.026	39.412	0.001	0.001	0.000	0.000	0.000	0.000
94	A	135	THR	0	0.003	-0.005	41.000	0.002	0.002	0.000	0.000	0.000	0.000
95	A	136	GLY	0	0.006	-0.007	38.463	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	137	GLY	0	0.016	0.030	36.206	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	138	LEU	0	-0.024	-0.019	34.741	0.000	0.000	0.000	0.000	0.000	0.000
98	A	139	PRO	0	0.007	0.022	29.843	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	THR	0	-0.013	-0.014	30.812	0.009	0.009	0.000	0.000	0.000	0.000
100	A	141	ILE	0	0.017	0.012	28.146	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	142	PRO	0	-0.006	0.000	25.035	0.008	0.008	0.000	0.000	0.000	0.000
102	A	143	ILE	0	0.042	0.018	28.107	0.005	0.005	0.000	0.000	0.000	0.000
103	A	144	ASN	0	-0.038	-0.027	26.702	0.008	0.008	0.000	0.000	0.000	0.000
104	A	145	ALA	0	0.031	0.006	30.026	0.006	0.006	0.000	0.000	0.000	0.000
105	A	146	ARG	1	0.933	0.959	31.478	0.062	0.062	0.000	0.000	0.000	0.000
106	A	147	ARG	1	0.814	0.879	23.958	0.099	0.099	0.000	0.000	0.000	0.000
107	A	148	VAL	0	0.005	0.007	29.748	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	149	PRO	0	-0.009	-0.014	28.303	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	HIS	0	-0.039	-0.017	26.705	0.012	0.012	0.000	0.000	0.000	0.000
110	A	151	ILE	0	-0.019	-0.011	27.702	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	152	GLY	0	0.013	0.010	25.406	0.009	0.009	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.879	-0.931	23.215	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	154	VAL	0	-0.012	-0.012	17.951	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	155	VAL	0	-0.082	-0.038	21.197	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	156	LEU	0	-0.016	-0.021	19.084	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.026	0.024	23.196	0.006	0.006	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.042	-0.024	23.746	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	159	GLY	0	0.017	-0.007	27.216	0.012	0.012	0.000	0.000	0.000	0.000
119	A	160	ASN	0	0.007	-0.002	28.978	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	161	PRO	0	-0.012	0.021	28.994	0.009	0.009	0.000	0.000	0.000	0.000
121	A	162	TYR	0	-0.006	-0.050	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	163	ASN	0	0.004	0.019	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.016	-0.002	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.025	0.030	29.078	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	166	GLN	0	-0.074	-0.046	25.987	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	167	THR	0	-0.052	-0.021	24.667	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	168	ILE	0	-0.014	-0.026	20.527	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	169	THR	0	-0.015	-0.006	22.612	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	170	GLN	0	0.009	-0.012	18.443	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.047	0.024	21.825	0.013	0.013	0.000	0.000	0.000	0.000
131	A	172	ILE	0	-0.018	-0.006	22.163	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	173	ILE	0	0.000	0.016	24.477	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	174	SER	0	0.018	-0.018	27.739	0.005	0.005	0.000	0.000	0.000	0.000
134	A	175	ALA	0	-0.041	-0.022	29.453	0.007	0.007	0.000	0.000	0.000	0.000
135	A	176	THR	0	0.008	0.006	32.310	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	177	GLY	0	0.009	0.002	34.814	0.004	0.004	0.000	0.000	0.000	0.000
137	A	178	ARG	1	0.870	0.939	35.613	0.007	0.007	0.000	0.000	0.000	0.000
138	A	179	ILE	0	0.066	0.035	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	180	GLY	0	-0.016	0.015	39.603	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	181	LEU	0	-0.020	-0.018	40.459	0.001	0.001	0.000	0.000	0.000	0.000
141	A	182	ASN	0	0.008	-0.002	43.724	0.000	0.000	0.000	0.000	0.000	0.000
142	A	183	PRO	0	0.014	0.013	46.701	0.002	0.002	0.000	0.000	0.000	0.000
143	A	184	THR	0	0.022	-0.007	47.689	0.000	0.000	0.000	0.000	0.000	0.000
144	A	185	GLY	0	0.056	0.016	46.195	0.000	0.000	0.000	0.000	0.000	0.000
145	A	186	ARG	1	0.952	0.980	44.912	0.011	0.011	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.090	-0.032	43.413	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	ASN	0	-0.040	-0.019	39.533	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	189	PHE	0	0.035	0.013	36.783	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	190	LEU	0	-0.030	-0.024	30.214	0.005	0.005	0.000	0.000	0.000	0.000
150	A	191	GLN	0	0.037	0.017	32.352	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	THR	0	-0.065	-0.056	27.095	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	193	ASP	-1	-0.734	-0.845	25.654	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	194	ALA	0	-0.050	-0.017	25.141	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	195	SER	0	-0.003	-0.004	26.046	0.000	0.000	0.000	0.000	0.000	0.000
155	A	196	ILE	0	-0.012	0.014	27.958	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	197	ASN	0	0.048	0.032	30.291	0.010	0.010	0.000	0.000	0.000	0.000
157	A	198	HIS	0	0.069	0.034	33.414	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	199	GLY	0	0.075	0.043	34.869	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	200	ASN	0	-0.024	-0.020	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	SER	0	0.022	0.011	32.921	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	202	GLY	0	0.010	0.013	36.188	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	203	GLY	0	0.008	0.006	31.957	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	204	ALA	0	0.004	-0.009	28.446	0.005	0.005	0.000	0.000	0.000	0.000
164	A	205	LEU	0	-0.005	0.017	26.942	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	206	VAL	0	0.006	-0.007	23.233	0.004	0.004	0.000	0.000	0.000	0.000
166	A	207	ASN	0	0.074	0.013	22.939	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	208	SER	0	0.039	0.017	17.419	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	209	LEU	0	-0.041	-0.020	18.174	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	210	GLY	0	0.023	-0.002	20.455	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.802	-0.825	22.830	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	212	LEU	0	0.010	-0.003	26.012	0.004	0.004	0.000	0.000	0.000	0.000
172	A	213	MET	0	-0.035	-0.011	26.688	0.010	0.010	0.000	0.000	0.000	0.000
173	A	214	GLY	0	0.019	-0.005	29.627	0.010	0.010	0.000	0.000	0.000	0.000
174	A	215	ILE	0	-0.019	0.005	31.604	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	216	ASN	0	0.008	0.003	29.144	0.013	0.013	0.000	0.000	0.000	0.000
176	A	217	THR	0	-0.010	-0.008	33.353	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	218	LEU	0	0.018	0.002	36.219	0.000	0.000	0.000	0.000	0.000	0.000
178	A	219	SER	0	-0.019	-0.022	34.184	0.000	0.000	0.000	0.000	0.000	0.000
179	A	220	PHE	0	-0.023	-0.027	35.773	0.001	0.001	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.811	-0.893	36.039	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.848	0.919	38.445	0.018	0.018	0.000	0.000	0.000	0.000
182	A	223	SER	0	0.053	0.032	41.525	0.001	0.001	0.000	0.000	0.000	0.000
183	A	224	ASN	0	-0.159	-0.092	42.808	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.879	-0.947	46.230	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	226	GLY	0	0.002	0.014	45.480	0.002	0.002	0.000	0.000	0.000	0.000
186	A	227	GLU	-1	-0.912	-0.943	40.474	0.004	0.004	0.000	0.000	0.000	0.000
187	A	228	THR	0	-0.020	-0.022	36.997	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	229	PRO	0	-0.049	-0.011	36.707	0.002	0.002	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.916	-0.952	29.260	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	231	GLY	0	-0.013	-0.005	29.594	0.004	0.004	0.000	0.000	0.000	0.000
191	A	232	ILE	0	-0.051	-0.027	30.402	0.002	0.002	0.000	0.000	0.000	0.000
192	A	233	GLY	0	0.038	0.038	32.324	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	234	PHE	0	-0.028	-0.018	33.205	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	ALA	0	0.031	0.010	32.233	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	236	ILE	0	0.002	0.020	34.219	0.004	0.004	0.000	0.000	0.000	0.000
196	A	237	PRO	0	0.030	0.020	34.163	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	238	PHE	0	0.004	-0.001	31.729	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	GLN	0	-0.010	0.012	34.572	0.000	0.000	0.000	0.000	0.000	0.000
199	A	240	LEU	0	-0.004	0.011	37.234	0.001	0.001	0.000	0.000	0.000	0.000
200	A	241	ALA	0	0.051	0.015	36.897	0.001	0.001	0.000	0.000	0.000	0.000
201	A	242	THR	0	-0.015	-0.017	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.954	0.971	39.451	0.038	0.038	0.000	0.000	0.000	0.000
203	A	244	ILE	0	-0.020	0.004	42.288	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	MET	0	0.014	0.017	39.599	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.891	-0.962	41.921	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	247	LYS	1	0.805	0.882	44.779	0.036	0.036	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.049	-0.013	44.699	0.001	0.001	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.036	-0.016	42.852	0.000	0.000	0.000	0.000	0.000	0.000
209	A	250	ARG	1	0.717	0.865	47.408	0.042	0.042	0.000	0.000	0.000	0.000
210	A	251	ASP	-1	-0.802	-0.894	50.506	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	252	GLY	0	0.012	0.019	51.316	0.002	0.002	0.000	0.000	0.000	0.000
212	A	253	ARG	1	0.780	0.838	50.834	0.030	0.030	0.000	0.000	0.000	0.000
213	A	254	VAL	0	-0.024	-0.007	47.904	0.000	0.000	0.000	0.000	0.000	0.000
214	A	255	ILE	0	-0.031	-0.011	50.279	0.002	0.002	0.000	0.000	0.000	0.000
215	A	256	ARG	1	0.841	0.895	47.139	0.030	0.030	0.000	0.000	0.000	0.000
216	A	257	GLY	0	0.016	0.007	53.795	0.000	0.000	0.000	0.000	0.000	0.000
217	A	258	TYR	0	-0.007	-0.010	56.063	0.000	0.000	0.000	0.000	0.000	0.000
218	A	259	ILE	0	0.033	0.000	58.814	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	GLY	0	-0.011	-0.001	61.474	0.000	0.000	0.000	0.000	0.000	0.000
220	A	261	ILE	0	-0.012	0.005	59.965	0.000	0.000	0.000	0.000	0.000	0.000
221	A	262	GLY	0	-0.002	-0.001	59.641	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	263	GLY	0	-0.101	-0.050	56.886	0.001	0.001	0.000	0.000	0.000	0.000
223	A	282	ILE	0	-0.023	-0.031	53.629	0.000	0.000	0.000	0.000	0.000	0.000
224	A	283	VAL	0	-0.052	-0.039	56.880	0.000	0.000	0.000	0.000	0.000	0.000
225	A	284	VAL	0	0.029	0.033	59.692	0.000	0.000	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.046	-0.042	61.472	0.001	0.001	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.739	-0.830	60.642	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	287	VAL	0	-0.060	-0.032	61.729	0.001	0.001	0.000	0.000	0.000	0.000
229	A	288	SER	0	-0.122	-0.068	63.009	0.000	0.000	0.000	0.000	0.000	0.000
230	A	289	PRO	0	-0.027	-0.033	65.139	0.000	0.000	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.801	-0.894	64.298	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	291	GLY	0	-0.005	0.005	65.193	0.000	0.000	0.000	0.000	0.000	0.000
233	A	292	PRO	0	-0.022	-0.033	66.246	0.000	0.000	0.000	0.000	0.000	0.000
234	A	293	ALA	0	-0.001	0.001	64.630	0.000	0.000	0.000	0.000	0.000	0.000
235	A	294	ALA	0	0.057	0.038	66.037	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	ASN	0	-0.089	-0.050	67.208	0.000	0.000	0.000	0.000	0.000	0.000
237	A	296	ALA	0	-0.040	-0.007	68.237	0.000	0.000	0.000	0.000	0.000	0.000
238	A	297	GLY	0	0.011	-0.003	69.221	0.000	0.000	0.000	0.000	0.000	0.000
239	A	298	ILE	0	-0.036	-0.012	65.006	0.000	0.000	0.000	0.000	0.000	0.000
240	A	299	GLN	0	-0.046	-0.016	68.363	0.000	0.000	0.000	0.000	0.000	0.000
241	A	300	VAL	0	-0.044	-0.018	68.444	0.000	0.000	0.000	0.000	0.000	0.000
242	A	301	ASN	0	0.018	0.014	65.762	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	302	ASP	-1	-0.802	-0.884	65.442	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	303	LEU	0	0.002	0.005	61.217	0.000	0.000	0.000	0.000	0.000	0.000
245	A	304	ILE	0	0.001	0.003	59.593	0.000	0.000	0.000	0.000	0.000	0.000
246	A	305	ILE	0	0.013	-0.018	59.751	0.000	0.000	0.000	0.000	0.000	0.000
247	A	306	SER	0	-0.016	0.005	58.787	0.000	0.000	0.000	0.000	0.000	0.000
248	A	307	VAL	0	0.009	-0.006	57.872	0.000	0.000	0.000	0.000	0.000	0.000
249	A	308	ASP	-1	-0.813	-0.904	57.112	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	309	ASN	0	-0.101	-0.050	57.681	0.000	0.000	0.000	0.000	0.000	0.000
251	A	310	LYS	1	0.856	0.934	53.109	0.016	0.016	0.000	0.000	0.000	0.000
252	A	311	PRO	0	-0.015	-0.022	53.026	0.001	0.001	0.000	0.000	0.000	0.000
253	A	312	ALA	0	0.048	0.034	55.137	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	313	ILE	0	0.062	0.041	53.900	0.001	0.001	0.000	0.000	0.000	0.000
255	A	314	SER	0	-0.012	-0.013	54.100	0.000	0.000	0.000	0.000	0.000	0.000
256	A	315	ALA	0	-0.031	-0.009	50.574	0.001	0.001	0.000	0.000	0.000	0.000
257	A	316	LEU	0	-0.006	0.010	47.105	0.000	0.000	0.000	0.000	0.000	0.000
258	A	317	GLU	-1	-0.884	-0.950	46.479	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	318	THR	0	-0.071	-0.062	49.666	0.000	0.000	0.000	0.000	0.000	0.000
260	A	319	MET	0	0.015	0.023	50.261	0.000	0.000	0.000	0.000	0.000	0.000
261	A	320	ASP	-1	-0.823	-0.927	47.625	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	321	GLN	0	-0.060	-0.030	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	322	VAL	0	0.002	0.001	51.558	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	323	ALA	0	-0.019	0.003	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	324	GLU	-1	-0.857	-0.913	48.773	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	325	ILE	0	-0.031	-0.004	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	326	ARG	1	0.982	0.986	55.275	0.028	0.028	0.000	0.000	0.000	0.000
268	A	327	PRO	0	0.026	0.010	56.881	0.001	0.001	0.000	0.000	0.000	0.000
269	A	328	GLY	0	-0.040	-0.010	60.049	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	329	SER	0	-0.071	-0.042	59.877	0.001	0.001	0.000	0.000	0.000	0.000
271	A	330	VAL	0	-0.003	-0.004	62.554	0.000	0.000	0.000	0.000	0.000	0.000
272	A	331	ILE	0	-0.024	-0.006	58.798	0.000	0.000	0.000	0.000	0.000	0.000
273	A	332	PRO	0	-0.001	0.011	62.008	0.001	0.001	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.019	0.001	62.449	0.000	0.000	0.000	0.000	0.000	0.000
275	A	334	VAL	0	-0.007	-0.009	63.480	0.000	0.000	0.000	0.000	0.000	0.000
276	A	335	VAL	0	0.000	-0.012	64.252	0.000	0.000	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.025	-0.016	68.055	0.000	0.000	0.000	0.000	0.000	0.000
278	A	345	GLN	0	-0.016	-0.024	66.967	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	VAL	0	0.039	0.032	64.423	0.000	0.000	0.000	0.000	0.000	0.000
280	A	347	THR	0	0.007	0.001	64.870	0.000	0.000	0.000	0.000	0.000	0.000
281	A	348	ILE	0	-0.017	0.025	58.466	0.000	0.000	0.000	0.000	0.000	0.000
282	A	349	GLN	0	0.038	0.014	61.856	0.000	0.000	0.000	0.000	0.000	0.000
283	A	350	GLU	-1	-0.778	-0.879	57.383	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	351	TYR	0	-0.028	-0.016	54.434	0.001	0.001	0.000	0.000	0.000	0.000
285	A	352	PRO	0	-0.006	0.011	57.384	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:MET)