FMO DATABASE

FMODB ID: YNQK2

Calculation Name: 2GF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GF2

Chain ID: A

ChEMBL ID:

UniProt ID: P31937

Base Structure: X-ray

Registration Date: 2023-09-26

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3760654.798507
FMO2-HF: Nuclear repulsion	3647384.651134
FMO2-HF: Total energy	-113270.147372
FMO2-MP2: Total energy	-113586.046917

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:40:MET)

Summations of interaction energy for fragment #1(A:40: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.
-14.392	-8.592	9.178	-5.394	-9.583	-0.035

Interaction energy analysis for fragmet #1(A:40:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.021

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	42	VAL	0	0.006	0.014	3.844	-3.024	-1.294	-0.016	-0.854	-0.860	0.001
4	A	43	GLY	0	0.003	-0.012	6.349	0.551	0.551	0.000	0.000	0.000	0.000
5	A	44	PHE	0	-0.010	-0.019	9.510	0.001	0.001	0.000	0.000	0.000	0.000
6	A	45	ILE	0	0.000	0.001	12.862	0.077	0.077	0.000	0.000	0.000	0.000
7	A	46	GLY	0	0.018	0.014	16.128	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	47	LEU	0	-0.033	-0.030	16.341	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	48	GLY	0	0.038	0.018	20.296	0.024	0.024	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.023	-0.040	22.995	0.007	0.007	0.000	0.000	0.000	0.000
11	A	50	MET	0	-0.037	0.001	22.367	0.017	0.017	0.000	0.000	0.000	0.000
12	A	51	GLY	0	0.077	0.028	18.890	0.001	0.001	0.000	0.000	0.000	0.000
13	A	52	ASN	0	0.003	0.008	18.049	0.007	0.007	0.000	0.000	0.000	0.000
14	A	53	PRO	0	-0.023	-0.022	18.063	0.018	0.018	0.000	0.000	0.000	0.000
15	A	54	MET	0	-0.005	0.003	16.709	0.020	0.020	0.000	0.000	0.000	0.000
16	A	55	ALA	0	0.068	0.030	13.798	0.000	0.000	0.000	0.000	0.000	0.000
17	A	56	LYS	1	0.802	0.866	13.110	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	57	ASN	0	0.001	0.013	14.384	0.073	0.073	0.000	0.000	0.000	0.000
19	A	58	LEU	0	0.038	0.039	9.801	0.030	0.030	0.000	0.000	0.000	0.000
20	A	59	MET	0	0.016	0.018	9.701	0.034	0.034	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.812	0.906	10.899	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	61	HIS	0	-0.046	-0.029	10.435	0.023	0.023	0.000	0.000	0.000	0.000
23	A	62	GLY	0	-0.017	0.008	7.872	0.007	0.007	0.000	0.000	0.000	0.000
24	A	63	TYR	0	-0.040	-0.028	4.719	0.037	0.292	-0.001	-0.021	-0.233	0.000
25	A	64	PRO	0	0.000	0.012	3.269	-1.319	-0.207	0.143	-0.480	-0.774	0.004
26	A	65	LEU	0	-0.012	-0.020	6.094	-0.915	-0.915	0.000	0.000	0.000	0.000
27	A	66	ILE	0	-0.059	-0.021	7.114	0.207	0.207	0.000	0.000	0.000	0.000
28	A	67	ILE	0	0.008	-0.001	10.391	-0.171	-0.171	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.029	0.000	14.037	0.008	0.008	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.789	-0.903	17.153	-0.131	-0.131	0.000	0.000	0.000	0.000
31	A	70	VAL	0	-0.011	0.007	20.516	0.013	0.013	0.000	0.000	0.000	0.000
32	A	71	PHE	0	-0.046	-0.022	23.780	0.014	0.014	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.074	0.020	22.938	0.005	0.005	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.861	-0.931	23.244	0.036	0.036	0.000	0.000	0.000	0.000
35	A	74	ALA	0	-0.044	-0.010	22.700	0.014	0.014	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.032	-0.011	18.996	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.872	0.918	19.179	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	77	GLU	-1	-0.774	-0.855	19.978	0.102	0.102	0.000	0.000	0.000	0.000
39	A	78	PHE	0	0.010	-0.007	14.541	0.011	0.011	0.000	0.000	0.000	0.000
40	A	79	GLN	0	-0.015	-0.004	15.596	0.034	0.034	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.964	-0.979	17.340	0.221	0.221	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.074	-0.038	15.870	0.009	0.009	0.000	0.000	0.000	0.000
43	A	82	GLY	0	-0.028	0.000	13.390	0.058	0.058	0.000	0.000	0.000	0.000
44	A	83	GLU	-1	-0.812	-0.890	9.693	0.937	0.937	0.000	0.000	0.000	0.000
45	A	84	GLN	0	-0.002	0.003	10.446	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	85	VAL	0	0.015	0.016	12.393	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	86	VAL	0	-0.071	-0.035	13.365	0.030	0.030	0.000	0.000	0.000	0.000
48	A	87	SER	0	-0.044	-0.043	16.136	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	88	SER	0	-0.011	-0.015	17.961	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	89	PRO	0	0.041	0.012	16.121	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	90	ALA	0	-0.005	0.012	14.973	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	91	ASP	-1	-0.779	-0.883	14.818	-0.274	-0.274	0.000	0.000	0.000	0.000
53	A	92	VAL	0	-0.028	-0.007	10.953	0.001	0.001	0.000	0.000	0.000	0.000
54	A	93	ALA	0	0.016	0.001	10.382	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	94	GLU	-1	-0.934	-0.939	10.600	-0.463	-0.463	0.000	0.000	0.000	0.000
56	A	95	LYS	1	0.830	0.900	8.626	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	96	ALA	0	0.009	0.019	5.790	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	97	ASP	-1	-0.825	-0.898	2.558	-13.640	-12.067	3.652	-2.260	-2.965	-0.034
59	A	98	ARG	1	0.856	0.908	2.361	3.160	4.290	5.400	-1.779	-4.751	-0.006
60	A	99	ILE	0	-0.023	0.001	6.025	0.223	0.223	0.000	0.000	0.000	0.000
61	A	100	ILE	0	0.030	0.030	9.630	0.080	0.080	0.000	0.000	0.000	0.000
62	A	101	THR	0	-0.016	-0.026	12.535	0.028	0.028	0.000	0.000	0.000	0.000
63	A	102	MET	0	-0.042	-0.017	16.009	0.018	0.018	0.000	0.000	0.000	0.000
64	A	103	LEU	0	-0.014	-0.014	19.113	0.034	0.034	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.015	-0.006	22.228	0.004	0.004	0.000	0.000	0.000	0.000
66	A	105	THR	0	-0.012	-0.014	25.523	0.014	0.014	0.000	0.000	0.000	0.000
67	A	106	SER	0	0.084	0.025	25.174	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	107	ILE	0	0.036	0.015	25.505	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	108	ASN	0	0.014	0.000	24.440	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	109	ALA	0	0.057	0.043	21.371	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.048	0.011	20.979	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	111	GLU	-1	-0.914	-0.944	22.717	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	112	ALA	0	-0.006	-0.002	18.661	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	113	TYR	0	0.011	0.005	14.873	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	114	SER	0	-0.006	-0.032	18.899	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.053	0.051	21.943	0.021	0.021	0.000	0.000	0.000	0.000
77	A	116	ALA	0	-0.070	-0.049	22.529	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	117	ASN	0	0.001	-0.004	21.100	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.058	0.037	19.340	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	119	ILE	0	0.044	-0.004	13.108	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	120	LEU	0	0.000	-0.013	15.166	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.838	0.939	17.076	0.284	0.284	0.000	0.000	0.000	0.000
83	A	122	LYS	1	0.785	0.873	14.807	0.321	0.321	0.000	0.000	0.000	0.000
84	A	123	VAL	0	-0.020	0.019	11.011	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	124	LYS	1	0.897	0.954	8.644	1.130	1.130	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.919	0.955	10.214	0.525	0.525	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.005	0.005	8.572	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.037	-0.027	6.744	-0.422	-0.422	0.000	0.000	0.000	0.000
89	A	128	LEU	0	-0.002	0.010	6.640	0.379	0.379	0.000	0.000	0.000	0.000
90	A	129	LEU	0	-0.034	-0.022	8.326	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.036	0.012	10.325	0.117	0.117	0.000	0.000	0.000	0.000
92	A	131	ASP	-1	-0.775	-0.840	13.194	-0.304	-0.304	0.000	0.000	0.000	0.000
93	A	132	SER	0	0.009	-0.013	16.647	0.022	0.022	0.000	0.000	0.000	0.000
94	A	133	SER	0	-0.031	-0.048	18.481	0.054	0.054	0.000	0.000	0.000	0.000
95	A	134	THR	0	-0.066	-0.006	21.491	0.002	0.002	0.000	0.000	0.000	0.000
96	A	135	ILE	0	-0.023	-0.012	22.119	0.016	0.016	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.785	-0.899	25.830	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	137	PRO	0	0.023	0.000	25.530	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	138	ALA	0	-0.026	-0.017	25.418	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	139	VAL	0	0.045	0.026	24.099	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	140	SER	0	0.001	-0.002	21.390	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	141	LYS	1	0.955	0.982	21.224	0.172	0.172	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.988	-0.983	22.819	-0.228	-0.228	0.000	0.000	0.000	0.000
104	A	143	LEU	0	0.002	-0.011	19.352	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	144	ALA	0	0.019	0.008	18.145	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	145	LYS	1	0.870	0.933	18.758	0.253	0.253	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.879	-0.941	20.554	-0.310	-0.310	0.000	0.000	0.000	0.000
108	A	147	VAL	0	0.005	-0.002	14.083	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	148	GLU	-1	-0.873	-0.936	15.820	-0.491	-0.491	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.837	0.944	17.552	0.299	0.299	0.000	0.000	0.000	0.000
111	A	150	MET	0	-0.056	-0.021	15.621	0.038	0.038	0.000	0.000	0.000	0.000
112	A	151	GLY	0	-0.101	-0.058	14.728	-0.070	-0.070	0.000	0.000	0.000	0.000
113	A	152	ALA	0	-0.016	0.010	11.495	-0.121	-0.121	0.000	0.000	0.000	0.000
114	A	153	VAL	0	0.086	0.039	11.016	0.143	0.143	0.000	0.000	0.000	0.000
115	A	154	PHE	0	-0.011	-0.009	12.105	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	155	MET	0	-0.023	-0.002	13.527	0.038	0.038	0.000	0.000	0.000	0.000
117	A	156	ASP	-1	-0.792	-0.874	15.707	-0.293	-0.293	0.000	0.000	0.000	0.000
118	A	157	ALA	0	0.042	0.005	16.513	0.016	0.016	0.000	0.000	0.000	0.000
119	A	158	PRO	0	-0.018	0.018	18.425	0.012	0.012	0.000	0.000	0.000	0.000
120	A	159	VAL	0	0.038	0.016	20.017	0.013	0.013	0.000	0.000	0.000	0.000
121	A	160	SER	0	-0.018	-0.014	22.654	0.004	0.004	0.000	0.000	0.000	0.000
122	A	161	GLY	0	0.056	0.014	25.394	0.003	0.003	0.000	0.000	0.000	0.000
123	A	162	GLY	0	0.000	0.010	26.527	0.010	0.010	0.000	0.000	0.000	0.000
124	A	163	VAL	0	0.056	0.000	25.691	0.003	0.003	0.000	0.000	0.000	0.000
125	A	164	GLY	0	-0.006	0.009	25.545	0.009	0.009	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.054	0.030	25.130	0.010	0.010	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.027	0.005	21.881	0.002	0.002	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.921	0.956	20.832	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	168	SER	0	-0.087	-0.043	21.397	0.011	0.011	0.000	0.000	0.000	0.000
130	A	169	GLY	0	0.064	0.052	19.940	0.013	0.013	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.064	-0.050	20.603	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.047	-0.011	20.092	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.012	0.005	22.350	0.006	0.006	0.000	0.000	0.000	0.000
134	A	173	PHE	0	-0.009	-0.011	17.128	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	174	MET	0	-0.036	-0.013	20.487	0.014	0.014	0.000	0.000	0.000	0.000
136	A	175	VAL	0	0.022	-0.004	16.111	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.008	0.028	19.342	0.024	0.024	0.000	0.000	0.000	0.000
138	A	177	GLY	0	-0.001	-0.044	17.327	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	178	VAL	0	-0.003	0.009	15.717	0.046	0.046	0.000	0.000	0.000	0.000
140	A	179	GLU	-1	-0.913	-0.961	15.827	-0.244	-0.244	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.918	-0.959	14.543	-0.323	-0.323	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.936	-0.979	9.614	-0.970	-0.970	0.000	0.000	0.000	0.000
143	A	182	PHE	0	-0.046	-0.015	11.701	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	183	ALA	0	0.035	0.011	12.624	0.019	0.019	0.000	0.000	0.000	0.000
145	A	184	ALA	0	0.035	0.023	7.572	0.082	0.082	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.006	-0.006	9.196	0.049	0.049	0.000	0.000	0.000	0.000
147	A	186	GLN	0	-0.045	-0.032	11.162	0.043	0.043	0.000	0.000	0.000	0.000
148	A	187	GLU	-1	-0.905	-0.939	8.624	0.352	0.352	0.000	0.000	0.000	0.000
149	A	188	LEU	0	-0.027	-0.011	6.655	0.017	0.017	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.016	-0.031	10.732	0.031	0.031	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.018	0.018	14.225	0.022	0.022	0.000	0.000	0.000	0.000
152	A	191	CYS	0	-0.037	0.008	11.713	0.043	0.043	0.000	0.000	0.000	0.000
153	A	192	MET	0	-0.100	-0.051	13.446	0.009	0.009	0.000	0.000	0.000	0.000
154	A	193	GLY	0	-0.040	-0.030	16.734	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	194	SER	0	0.022	0.034	19.058	0.007	0.007	0.000	0.000	0.000	0.000
156	A	195	ASN	0	-0.069	-0.027	21.787	0.004	0.004	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.028	0.013	16.419	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.007	0.000	19.862	0.008	0.008	0.000	0.000	0.000	0.000
159	A	198	TYR	0	0.022	0.008	18.764	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	199	CYS	0	-0.077	-0.047	20.896	0.025	0.025	0.000	0.000	0.000	0.000
161	A	200	GLY	0	0.055	0.039	22.050	0.016	0.016	0.000	0.000	0.000	0.000
162	A	201	ALA	0	0.055	0.034	21.272	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	202	VAL	0	0.048	0.038	18.733	0.016	0.016	0.000	0.000	0.000	0.000
164	A	203	GLY	0	-0.057	-0.042	21.331	0.022	0.022	0.000	0.000	0.000	0.000
165	A	204	THR	0	-0.055	-0.050	23.138	0.022	0.022	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.066	0.045	22.093	0.020	0.020	0.000	0.000	0.000	0.000
167	A	206	GLN	0	0.040	-0.013	21.645	0.041	0.041	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.034	-0.013	25.024	0.018	0.018	0.000	0.000	0.000	0.000
169	A	208	ALA	0	0.020	0.018	26.040	0.015	0.015	0.000	0.000	0.000	0.000
170	A	209	LYS	1	0.883	0.944	25.703	0.141	0.141	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.013	-0.006	27.758	0.013	0.013	0.000	0.000	0.000	0.000
172	A	211	CYS	0	-0.045	-0.021	30.444	0.011	0.011	0.000	0.000	0.000	0.000
173	A	212	ASN	0	-0.026	-0.013	30.424	0.012	0.012	0.000	0.000	0.000	0.000
174	A	213	ASN	0	-0.028	-0.031	30.286	0.011	0.011	0.000	0.000	0.000	0.000
175	A	214	MET	0	0.025	0.026	33.285	0.007	0.007	0.000	0.000	0.000	0.000
176	A	215	LEU	0	0.012	0.012	35.888	0.006	0.006	0.000	0.000	0.000	0.000
177	A	216	LEU	0	0.013	0.019	34.161	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.014	-0.001	37.231	0.005	0.005	0.000	0.000	0.000	0.000
179	A	218	ILE	0	-0.009	-0.006	39.024	0.004	0.004	0.000	0.000	0.000	0.000
180	A	219	SER	0	0.001	-0.004	40.318	0.004	0.004	0.000	0.000	0.000	0.000
181	A	220	MET	0	-0.087	-0.008	39.593	0.005	0.005	0.000	0.000	0.000	0.000
182	A	221	ILE	0	0.010	0.007	42.126	0.003	0.003	0.000	0.000	0.000	0.000
183	A	222	GLY	0	0.045	0.035	44.765	0.003	0.003	0.000	0.000	0.000	0.000
184	A	223	THR	0	-0.010	-0.027	44.351	0.003	0.003	0.000	0.000	0.000	0.000
185	A	224	ALA	0	-0.040	-0.017	46.143	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.898	-0.963	47.863	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	226	ALA	0	-0.022	-0.008	49.967	0.002	0.002	0.000	0.000	0.000	0.000
188	A	227	MET	0	-0.054	-0.024	48.495	0.002	0.002	0.000	0.000	0.000	0.000
189	A	228	ASN	0	-0.003	-0.001	51.803	0.003	0.003	0.000	0.000	0.000	0.000
190	A	229	LEU	0	0.010	0.014	53.714	0.001	0.001	0.000	0.000	0.000	0.000
191	A	230	GLY	0	0.027	-0.001	55.094	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	ILE	0	-0.029	-0.024	53.188	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.794	0.870	57.387	0.018	0.018	0.000	0.000	0.000	0.000
194	A	233	LEU	0	-0.045	-0.009	59.017	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	GLY	0	-0.012	0.008	60.820	0.001	0.001	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.059	-0.019	57.478	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ASP	-1	-0.761	-0.877	55.877	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.055	0.015	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.870	0.920	51.106	0.003	0.003	0.000	0.000	0.000	0.000
200	A	239	LEU	0	-0.040	-0.011	52.331	0.000	0.000	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.028	0.021	52.458	0.000	0.000	0.000	0.000	0.000	0.000
202	A	241	ALA	0	0.027	0.008	48.456	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.951	0.979	49.421	0.004	0.004	0.000	0.000	0.000	0.000
204	A	243	ILE	0	-0.003	-0.006	50.851	0.000	0.000	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.025	0.017	48.367	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	245	ASN	0	0.032	0.004	45.870	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	246	MET	0	-0.052	-0.005	46.950	0.001	0.001	0.000	0.000	0.000	0.000
208	A	247	SER	0	-0.026	-0.021	49.320	0.000	0.000	0.000	0.000	0.000	0.000
209	A	248	SER	0	-0.008	-0.018	47.939	0.000	0.000	0.000	0.000	0.000	0.000
210	A	249	GLY	0	-0.003	0.004	47.266	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.793	0.916	41.991	0.017	0.017	0.000	0.000	0.000	0.000
212	A	251	CYS	0	-0.008	0.015	40.936	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	252	TRP	0	0.111	0.053	34.354	0.001	0.001	0.000	0.000	0.000	0.000
214	A	253	SER	0	-0.009	-0.027	38.998	0.002	0.002	0.000	0.000	0.000	0.000
215	A	254	SER	0	0.011	-0.020	40.707	0.002	0.002	0.000	0.000	0.000	0.000
216	A	255	ASP	-1	-0.854	-0.903	40.469	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	256	THR	0	-0.033	-0.032	36.285	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	TYR	0	-0.104	-0.085	35.403	0.002	0.002	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.031	-0.006	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	259	PRO	0	0.044	0.029	43.782	0.002	0.002	0.000	0.000	0.000	0.000
221	A	260	VAL	0	-0.023	0.010	44.837	0.000	0.000	0.000	0.000	0.000	0.000
222	A	261	PRO	0	0.021	0.006	47.198	0.001	0.001	0.000	0.000	0.000	0.000
223	A	262	GLY	0	-0.016	-0.006	47.581	0.000	0.000	0.000	0.000	0.000	0.000
224	A	263	VAL	0	-0.072	-0.032	47.286	0.001	0.001	0.000	0.000	0.000	0.000
225	A	264	MET	0	-0.017	0.010	40.832	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.879	-0.929	42.692	0.005	0.005	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.036	-0.032	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	267	VAL	0	0.021	0.027	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	PRO	0	0.026	0.011	37.476	0.002	0.002	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.029	-0.019	40.155	0.002	0.002	0.000	0.000	0.000	0.000
231	A	270	ALA	0	-0.009	0.003	42.676	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	ASN	0	-0.027	-0.018	39.174	0.004	0.004	0.000	0.000	0.000	0.000
233	A	272	ASN	0	0.011	-0.001	42.411	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	TYR	0	-0.057	-0.044	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.050	-0.003	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	275	GLY	0	-0.003	0.000	35.095	0.001	0.001	0.000	0.000	0.000	0.000
237	A	276	GLY	0	0.018	0.010	34.039	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	277	PHE	0	-0.022	-0.013	30.017	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	278	GLY	0	0.038	0.022	33.567	0.002	0.002	0.000	0.000	0.000	0.000
240	A	279	THR	0	0.041	0.006	35.152	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	280	THR	0	-0.026	-0.039	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.057	-0.021	30.107	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	282	MET	0	0.030	0.039	32.729	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	283	ALA	0	0.006	-0.009	34.978	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.796	0.898	26.885	0.135	0.135	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.810	-0.919	29.731	-0.117	-0.117	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.042	-0.015	32.306	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	287	GLY	0	0.020	0.019	35.461	0.000	0.000	0.000	0.000	0.000	0.000
249	A	288	LEU	0	0.007	0.005	28.658	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	289	ALA	0	0.021	0.006	32.735	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	290	GLN	0	-0.008	-0.013	34.565	0.003	0.003	0.000	0.000	0.000	0.000
252	A	291	ASP	-1	-0.879	-0.932	34.125	-0.106	-0.106	0.000	0.000	0.000	0.000
253	A	292	SER	0	0.006	-0.012	31.822	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	293	ALA	0	-0.031	0.012	34.183	0.000	0.000	0.000	0.000	0.000	0.000
255	A	294	THR	0	-0.022	-0.013	37.515	0.005	0.005	0.000	0.000	0.000	0.000
256	A	295	SER	0	-0.061	-0.024	33.768	0.002	0.002	0.000	0.000	0.000	0.000
257	A	296	THR	0	-0.068	-0.048	33.969	0.001	0.001	0.000	0.000	0.000	0.000
258	A	297	LYS	1	0.906	0.956	36.856	0.095	0.095	0.000	0.000	0.000	0.000
259	A	298	SER	0	0.004	0.007	37.769	0.004	0.004	0.000	0.000	0.000	0.000
260	A	299	PRO	0	-0.014	-0.006	40.422	0.000	0.000	0.000	0.000	0.000	0.000
261	A	300	ILE	0	0.044	0.013	38.662	0.001	0.001	0.000	0.000	0.000	0.000
262	A	301	LEU	0	0.011	0.014	42.470	0.001	0.001	0.000	0.000	0.000	0.000
263	A	302	LEU	0	0.064	0.019	44.036	0.001	0.001	0.000	0.000	0.000	0.000
264	A	303	GLY	0	0.046	0.021	40.559	0.001	0.001	0.000	0.000	0.000	0.000
265	A	304	SER	0	0.006	-0.006	40.951	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	305	LEU	0	-0.008	0.010	42.819	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	0.030	0.009	41.104	0.002	0.002	0.000	0.000	0.000	0.000
268	A	307	HIS	0	-0.003	-0.009	38.769	0.000	0.000	0.000	0.000	0.000	0.000
269	A	308	GLN	0	-0.010	-0.016	40.793	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	309	ILE	0	0.041	0.020	44.008	0.002	0.002	0.000	0.000	0.000	0.000
271	A	310	TYR	0	0.038	-0.013	39.677	0.002	0.002	0.000	0.000	0.000	0.000
272	A	311	ARG	1	0.933	0.980	37.485	0.068	0.068	0.000	0.000	0.000	0.000
273	A	312	MET	0	-0.032	-0.024	42.202	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	MET	0	-0.009	0.020	42.735	0.002	0.002	0.000	0.000	0.000	0.000
275	A	314	CYS	0	-0.104	-0.050	39.677	0.001	0.001	0.000	0.000	0.000	0.000
276	A	315	ALA	0	-0.043	-0.008	42.103	0.001	0.001	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.939	0.964	45.173	0.036	0.036	0.000	0.000	0.000	0.000
278	A	317	GLY	0	0.030	0.027	45.163	0.002	0.002	0.000	0.000	0.000	0.000
279	A	318	TYR	0	0.037	0.000	42.885	0.002	0.002	0.000	0.000	0.000	0.000
280	A	319	SER	0	0.006	0.027	38.982	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.977	0.975	37.484	0.015	0.015	0.000	0.000	0.000	0.000
282	A	321	LYS	1	0.841	0.936	38.205	0.023	0.023	0.000	0.000	0.000	0.000
283	A	322	ASP	-1	-0.662	-0.791	36.948	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.047	0.017	36.024	0.002	0.002	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.011	-0.017	39.087	0.001	0.001	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.055	-0.060	41.556	0.002	0.002	0.000	0.000	0.000	0.000
287	A	326	VAL	0	0.027	-0.001	43.439	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	PHE	0	0.001	-0.001	45.165	0.001	0.001	0.000	0.000	0.000	0.000
289	A	328	GLN	0	0.005	-0.002	47.149	0.000	0.000	0.000	0.000	0.000	0.000
290	A	329	PHE	0	-0.037	-0.021	47.103	0.000	0.000	0.000	0.000	0.000	0.000
291	A	330	LEU	0	0.002	0.003	48.531	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ARG	1	0.903	0.973	51.325	0.015	0.015	0.000	0.000	0.000	0.000
293	A	332	GLU	-1	-0.850	-0.886	53.637	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	333	GLU	-1	-0.972	-0.984	53.481	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	334	GLU	-1	-0.961	-0.988	57.328	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.036	-0.012	60.371	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:MET)