FMO DATABASE

FMODB ID: 5N9LZ

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:

Apendix: None

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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3758523.875311
FMO2-HF: Nuclear repulsion	3645254.810711
FMO2-HF: Total energy	-113269.0646
FMO2-MP2: Total energy	-113585.000573

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.
-16.685	-11.181	8.986	-5.387	-9.103	-0.04

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 : -0.036 / q_NPA : -0.023

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	0.007	3.760	-3.000	-1.226	-0.011	-0.899	-0.863	0.001
4	A	43	GLY	0	-0.006	-0.016	6.215	0.524	0.524	0.000	0.000	0.000	0.000
5	A	44	PHE	0	-0.004	-0.019	9.369	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	45	ILE	0	-0.009	-0.001	12.721	0.075	0.075	0.000	0.000	0.000	0.000
7	A	46	GLY	0	0.012	0.013	15.982	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	47	LEU	0	-0.038	-0.033	16.298	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	48	GLY	0	0.038	0.020	20.165	0.023	0.023	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.016	-0.037	22.881	0.011	0.011	0.000	0.000	0.000	0.000
11	A	50	MET	0	-0.041	-0.003	22.216	0.017	0.017	0.000	0.000	0.000	0.000
12	A	51	GLY	0	0.077	0.027	18.754	0.003	0.003	0.000	0.000	0.000	0.000
13	A	52	ASN	0	-0.017	-0.009	17.961	0.007	0.007	0.000	0.000	0.000	0.000
14	A	53	PRO	0	-0.038	-0.027	18.052	0.021	0.021	0.000	0.000	0.000	0.000
15	A	54	MET	0	-0.008	0.002	16.540	0.018	0.018	0.000	0.000	0.000	0.000
16	A	55	ALA	0	0.090	0.040	13.788	0.005	0.005	0.000	0.000	0.000	0.000
17	A	56	LYS	1	0.903	0.946	13.099	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	57	ASN	0	-0.048	-0.019	14.374	0.073	0.073	0.000	0.000	0.000	0.000
19	A	58	LEU	0	0.022	0.030	9.683	0.034	0.034	0.000	0.000	0.000	0.000
20	A	59	MET	0	0.032	0.018	9.692	0.043	0.043	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.876	0.943	10.889	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	61	HIS	0	-0.030	-0.013	10.279	0.018	0.018	0.000	0.000	0.000	0.000
23	A	62	GLY	0	-0.023	0.005	7.866	0.019	0.019	0.000	0.000	0.000	0.000
24	A	63	TYR	0	-0.049	-0.030	4.812	0.320	0.320	0.000	0.000	0.000	0.000
25	A	64	PRO	0	-0.003	0.013	3.201	-1.303	-0.194	0.154	-0.475	-0.788	0.004
26	A	65	LEU	0	-0.008	-0.017	6.079	-0.870	-0.870	0.000	0.000	0.000	0.000
27	A	66	ILE	0	-0.056	-0.018	7.063	0.186	0.186	0.000	0.000	0.000	0.000
28	A	67	ILE	0	0.003	-0.004	10.399	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.038	0.002	14.037	0.012	0.012	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.788	-0.911	17.029	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	70	VAL	0	-0.019	0.001	20.386	0.012	0.012	0.000	0.000	0.000	0.000
32	A	71	PHE	0	-0.046	-0.017	23.649	0.014	0.014	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.072	0.023	22.955	0.006	0.006	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.854	-0.934	23.244	0.041	0.041	0.000	0.000	0.000	0.000
35	A	74	ALA	0	-0.032	0.000	22.676	0.015	0.015	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.027	-0.010	19.036	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.862	0.918	19.179	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	77	GLU	-1	-0.845	-0.917	20.255	0.117	0.117	0.000	0.000	0.000	0.000
39	A	78	PHE	0	0.001	-0.008	14.812	0.013	0.013	0.000	0.000	0.000	0.000
40	A	79	GLN	0	-0.011	-0.001	15.581	0.035	0.035	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.962	-0.977	17.340	0.234	0.234	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.081	-0.044	15.791	0.009	0.009	0.000	0.000	0.000	0.000
43	A	82	GLY	0	-0.028	0.001	13.375	0.059	0.059	0.000	0.000	0.000	0.000
44	A	83	GLU	-1	-0.836	-0.904	9.691	0.960	0.960	0.000	0.000	0.000	0.000
45	A	84	GLN	0	-0.016	-0.019	10.393	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	85	VAL	0	0.011	0.017	12.404	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	86	VAL	0	-0.061	-0.025	13.404	0.027	0.027	0.000	0.000	0.000	0.000
48	A	87	SER	0	-0.032	-0.031	16.145	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	88	SER	0	-0.001	0.005	17.908	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	89	PRO	0	0.045	0.014	15.991	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	90	ALA	0	-0.011	0.007	14.843	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	91	ASP	-1	-0.829	-0.938	14.711	-0.301	-0.301	0.000	0.000	0.000	0.000
53	A	92	VAL	0	-0.047	-0.015	10.910	0.001	0.001	0.000	0.000	0.000	0.000
54	A	93	ALA	0	0.012	-0.002	10.267	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	94	GLU	-1	-0.984	-0.979	10.509	-0.510	-0.510	0.000	0.000	0.000	0.000
56	A	95	LYS	1	0.832	0.906	8.536	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	96	ALA	0	0.013	0.014	5.693	0.024	0.024	0.000	0.000	0.000	0.000
58	A	97	ASP	-1	-0.866	-0.925	2.374	-15.506	-13.735	3.968	-2.544	-3.196	-0.040
59	A	98	ARG	1	0.939	0.975	2.236	2.158	3.008	4.875	-1.469	-4.256	-0.005
60	A	99	ILE	0	-0.043	-0.008	5.967	0.297	0.297	0.000	0.000	0.000	0.000
61	A	100	ILE	0	0.031	0.031	9.596	0.074	0.074	0.000	0.000	0.000	0.000
62	A	101	THR	0	-0.029	-0.028	12.526	0.030	0.030	0.000	0.000	0.000	0.000
63	A	102	MET	0	-0.034	-0.013	15.987	0.018	0.018	0.000	0.000	0.000	0.000
64	A	103	LEU	0	-0.013	-0.012	19.112	0.034	0.034	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.027	-0.011	22.212	0.004	0.004	0.000	0.000	0.000	0.000
66	A	105	THR	0	-0.017	-0.017	25.474	0.012	0.012	0.000	0.000	0.000	0.000
67	A	106	SER	0	0.100	0.030	25.122	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	107	ILE	0	0.035	0.014	25.429	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	108	ASN	0	-0.006	-0.019	24.329	0.000	0.000	0.000	0.000	0.000	0.000
70	A	109	ALA	0	0.063	0.043	21.300	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.048	0.013	20.900	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	111	GLU	-1	-0.954	-0.963	22.619	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	112	ALA	0	-0.004	-0.002	18.604	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	113	TYR	0	0.003	-0.004	14.860	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	114	SER	0	0.004	-0.027	18.798	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.035	0.040	21.828	0.023	0.023	0.000	0.000	0.000	0.000
77	A	116	ALA	0	-0.048	-0.038	22.426	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	117	ASN	0	-0.004	-0.005	21.039	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.055	0.035	19.262	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	119	ILE	0	0.043	-0.003	13.043	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	120	LEU	0	0.002	-0.012	15.051	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.856	0.943	16.945	0.301	0.301	0.000	0.000	0.000	0.000
83	A	122	LYS	1	0.857	0.934	14.752	0.354	0.354	0.000	0.000	0.000	0.000
84	A	123	VAL	0	-0.012	0.023	10.956	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	124	LYS	1	0.945	0.983	8.754	1.234	1.234	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.933	0.950	10.039	0.607	0.607	0.000	0.000	0.000	0.000
87	A	126	GLY	0	-0.001	-0.002	8.384	-0.222	-0.222	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.027	-0.010	6.577	-0.467	-0.467	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.005	0.017	6.503	0.433	0.433	0.000	0.000	0.000	0.000
90	A	129	LEU	0	-0.032	-0.022	8.196	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.027	0.010	10.324	0.118	0.118	0.000	0.000	0.000	0.000
92	A	131	ASP	-1	-0.766	-0.839	13.133	-0.306	-0.306	0.000	0.000	0.000	0.000
93	A	132	SER	0	0.008	-0.009	16.594	0.024	0.024	0.000	0.000	0.000	0.000
94	A	133	SER	0	-0.020	-0.036	18.461	0.056	0.056	0.000	0.000	0.000	0.000
95	A	134	THR	0	-0.066	0.004	21.462	0.003	0.003	0.000	0.000	0.000	0.000
96	A	135	ILE	0	-0.005	0.002	22.043	0.017	0.017	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.813	-0.916	25.768	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	137	PRO	0	0.031	0.003	25.447	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	138	ALA	0	-0.029	-0.016	25.312	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	139	VAL	0	0.062	0.036	24.027	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	140	SER	0	0.003	-0.002	21.334	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	141	LYS	1	0.957	0.982	21.103	0.180	0.180	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-1.001	-0.989	22.678	-0.245	-0.245	0.000	0.000	0.000	0.000
104	A	143	LEU	0	-0.004	-0.013	19.216	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	144	ALA	0	0.025	0.013	18.002	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	145	LYS	1	0.914	0.972	18.599	0.273	0.273	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.951	-0.990	20.344	-0.337	-0.337	0.000	0.000	0.000	0.000
108	A	147	VAL	0	0.007	0.002	13.949	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	148	GLU	-1	-0.869	-0.939	15.647	-0.557	-0.557	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.854	0.946	17.374	0.325	0.325	0.000	0.000	0.000	0.000
111	A	150	MET	0	-0.048	-0.015	15.427	0.042	0.042	0.000	0.000	0.000	0.000
112	A	151	GLY	0	-0.107	-0.060	14.544	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	152	ALA	0	-0.010	0.017	11.350	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	153	VAL	0	0.084	0.034	10.917	0.156	0.156	0.000	0.000	0.000	0.000
115	A	154	PHE	0	-0.006	-0.004	11.965	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	155	MET	0	-0.031	-0.005	13.602	0.040	0.040	0.000	0.000	0.000	0.000
117	A	156	ASP	-1	-0.792	-0.881	15.611	-0.305	-0.305	0.000	0.000	0.000	0.000
118	A	157	ALA	0	0.043	0.005	16.494	0.017	0.017	0.000	0.000	0.000	0.000
119	A	158	PRO	0	-0.026	0.013	18.390	0.016	0.016	0.000	0.000	0.000	0.000
120	A	159	VAL	0	0.040	0.019	20.012	0.014	0.014	0.000	0.000	0.000	0.000
121	A	160	SER	0	-0.020	-0.012	22.664	0.003	0.003	0.000	0.000	0.000	0.000
122	A	161	GLY	0	0.057	0.015	25.430	0.005	0.005	0.000	0.000	0.000	0.000
123	A	162	GLY	0	-0.001	0.012	26.544	0.009	0.009	0.000	0.000	0.000	0.000
124	A	163	VAL	0	0.060	0.004	25.503	0.004	0.004	0.000	0.000	0.000	0.000
125	A	164	GLY	0	-0.010	0.007	25.536	0.010	0.010	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.049	0.022	25.038	0.011	0.011	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.026	0.004	21.882	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.916	0.954	20.824	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	168	SER	0	-0.081	-0.032	21.389	0.013	0.013	0.000	0.000	0.000	0.000
130	A	169	GLY	0	0.071	0.053	19.934	0.014	0.014	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.070	-0.055	20.620	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.052	-0.012	19.993	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.014	0.005	22.363	0.007	0.007	0.000	0.000	0.000	0.000
134	A	173	PHE	0	-0.010	-0.006	17.122	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	174	MET	0	-0.030	-0.010	20.496	0.014	0.014	0.000	0.000	0.000	0.000
136	A	175	VAL	0	0.026	0.001	16.064	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.014	0.028	19.266	0.025	0.025	0.000	0.000	0.000	0.000
138	A	177	GLY	0	0.007	-0.044	17.239	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	178	VAL	0	-0.007	0.023	15.793	0.052	0.052	0.000	0.000	0.000	0.000
140	A	179	GLU	-1	-0.896	-0.964	15.901	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.920	-0.950	14.409	-0.342	-0.342	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.954	-0.989	9.675	-0.990	-0.990	0.000	0.000	0.000	0.000
143	A	182	PHE	0	-0.043	-0.016	11.833	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	183	ALA	0	0.035	0.012	12.743	0.025	0.025	0.000	0.000	0.000	0.000
145	A	184	ALA	0	0.030	0.022	7.718	0.095	0.095	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.005	-0.007	9.422	0.070	0.070	0.000	0.000	0.000	0.000
147	A	186	GLN	0	-0.041	-0.028	11.207	0.043	0.043	0.000	0.000	0.000	0.000
148	A	187	GLU	-1	-0.917	-0.942	8.680	0.434	0.434	0.000	0.000	0.000	0.000
149	A	188	LEU	0	-0.019	-0.012	6.832	0.022	0.022	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.017	-0.032	10.801	0.025	0.025	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.020	0.019	14.274	0.018	0.018	0.000	0.000	0.000	0.000
152	A	191	CYS	0	-0.040	0.002	11.553	0.043	0.043	0.000	0.000	0.000	0.000
153	A	192	MET	0	-0.094	-0.047	13.237	0.006	0.006	0.000	0.000	0.000	0.000
154	A	193	GLY	0	-0.043	-0.029	16.734	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	194	SER	0	0.018	0.032	19.053	0.008	0.008	0.000	0.000	0.000	0.000
156	A	195	ASN	0	-0.053	-0.022	21.783	0.004	0.004	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.029	0.017	16.486	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.005	-0.002	19.888	0.007	0.007	0.000	0.000	0.000	0.000
159	A	198	TYR	0	-0.003	-0.019	18.744	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	199	CYS	0	-0.072	-0.046	21.068	0.025	0.025	0.000	0.000	0.000	0.000
161	A	200	GLY	0	0.055	0.041	22.161	0.016	0.016	0.000	0.000	0.000	0.000
162	A	201	ALA	0	0.053	0.035	21.329	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	202	VAL	0	0.047	0.042	18.604	0.018	0.018	0.000	0.000	0.000	0.000
164	A	203	GLY	0	-0.050	-0.028	21.219	0.022	0.022	0.000	0.000	0.000	0.000
165	A	204	THR	0	-0.060	-0.055	23.114	0.025	0.025	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.075	0.050	22.036	0.022	0.022	0.000	0.000	0.000	0.000
167	A	206	GLN	0	0.038	-0.026	21.500	0.045	0.045	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.041	-0.013	24.964	0.019	0.019	0.000	0.000	0.000	0.000
169	A	208	ALA	0	0.021	0.016	26.033	0.015	0.015	0.000	0.000	0.000	0.000
170	A	209	LYS	1	0.867	0.905	25.348	0.140	0.140	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.015	0.004	27.728	0.014	0.014	0.000	0.000	0.000	0.000
172	A	211	CYS	0	-0.044	-0.018	30.401	0.011	0.011	0.000	0.000	0.000	0.000
173	A	212	ASN	0	-0.020	-0.007	30.482	0.013	0.013	0.000	0.000	0.000	0.000
174	A	213	ASN	0	-0.023	-0.030	30.113	0.011	0.011	0.000	0.000	0.000	0.000
175	A	214	MET	0	0.026	0.022	33.270	0.006	0.006	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.008	0.006	35.860	0.006	0.006	0.000	0.000	0.000	0.000
177	A	216	LEU	0	0.016	0.008	34.223	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.012	-0.002	37.218	0.006	0.006	0.000	0.000	0.000	0.000
179	A	218	ILE	0	-0.010	-0.007	39.015	0.004	0.004	0.000	0.000	0.000	0.000
180	A	219	SER	0	0.014	0.009	40.353	0.005	0.005	0.000	0.000	0.000	0.000
181	A	220	MET	0	-0.095	-0.009	39.931	0.005	0.005	0.000	0.000	0.000	0.000
182	A	221	ILE	0	0.004	0.002	42.136	0.003	0.003	0.000	0.000	0.000	0.000
183	A	222	GLY	0	0.050	0.038	44.766	0.003	0.003	0.000	0.000	0.000	0.000
184	A	223	THR	0	-0.010	-0.025	44.390	0.003	0.003	0.000	0.000	0.000	0.000
185	A	224	ALA	0	-0.041	-0.014	46.197	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.899	-0.965	47.879	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	226	ALA	0	-0.014	-0.007	49.979	0.002	0.002	0.000	0.000	0.000	0.000
188	A	227	MET	0	-0.021	-0.009	48.400	0.002	0.002	0.000	0.000	0.000	0.000
189	A	228	ASN	0	0.012	0.010	51.828	0.003	0.003	0.000	0.000	0.000	0.000
190	A	229	LEU	0	0.004	0.005	53.735	0.001	0.001	0.000	0.000	0.000	0.000
191	A	230	GLY	0	0.028	-0.006	55.114	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	ILE	0	-0.022	-0.018	53.323	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.891	0.945	57.419	0.017	0.017	0.000	0.000	0.000	0.000
194	A	233	LEU	0	-0.046	-0.011	58.900	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	GLY	0	-0.009	0.011	60.855	0.001	0.001	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.060	-0.017	57.438	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ASP	-1	-0.755	-0.893	56.159	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.008	0.003	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.933	0.963	51.421	0.001	0.001	0.000	0.000	0.000	0.000
200	A	239	LEU	0	-0.032	-0.013	52.329	0.000	0.000	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.009	0.019	52.661	0.000	0.000	0.000	0.000	0.000	0.000
202	A	241	ALA	0	0.027	0.001	48.431	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.943	0.976	49.419	0.002	0.002	0.000	0.000	0.000	0.000
204	A	243	ILE	0	0.013	0.000	50.841	0.000	0.000	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.011	0.020	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	245	ASN	0	-0.008	-0.006	45.890	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	246	MET	0	-0.016	0.003	46.991	0.001	0.001	0.000	0.000	0.000	0.000
208	A	247	SER	0	-0.032	-0.037	49.335	0.000	0.000	0.000	0.000	0.000	0.000
209	A	248	SER	0	-0.019	-0.023	47.960	0.000	0.000	0.000	0.000	0.000	0.000
210	A	249	GLY	0	0.005	0.008	47.271	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.866	0.973	42.806	0.014	0.014	0.000	0.000	0.000	0.000
212	A	251	CYS	0	0.007	0.018	40.899	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	252	TRP	0	0.105	0.050	34.264	0.001	0.001	0.000	0.000	0.000	0.000
214	A	253	SER	0	-0.015	-0.029	39.029	0.002	0.002	0.000	0.000	0.000	0.000
215	A	254	SER	0	-0.001	-0.027	40.735	0.002	0.002	0.000	0.000	0.000	0.000
216	A	255	ASP	-1	-0.888	-0.946	40.714	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	256	THR	0	-0.017	-0.018	36.327	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	TYR	0	-0.114	-0.102	35.453	0.002	0.002	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.004	-0.007	40.005	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	259	PRO	0	0.044	0.021	43.772	0.002	0.002	0.000	0.000	0.000	0.000
221	A	260	VAL	0	-0.027	0.009	44.877	0.000	0.000	0.000	0.000	0.000	0.000
222	A	261	PRO	0	0.031	0.014	47.192	0.002	0.002	0.000	0.000	0.000	0.000
223	A	262	GLY	0	-0.025	-0.013	47.573	0.000	0.000	0.000	0.000	0.000	0.000
224	A	263	VAL	0	-0.082	-0.032	46.860	0.001	0.001	0.000	0.000	0.000	0.000
225	A	264	MET	0	-0.022	0.003	40.575	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.877	-0.928	42.795	0.009	0.009	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.038	-0.032	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	267	VAL	0	0.023	0.030	37.874	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	PRO	0	0.022	0.011	37.517	0.002	0.002	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.029	-0.015	40.147	0.002	0.002	0.000	0.000	0.000	0.000
231	A	270	ALA	0	-0.008	0.007	42.733	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	ASN	0	-0.022	-0.013	39.218	0.004	0.004	0.000	0.000	0.000	0.000
233	A	272	ASN	0	-0.010	-0.015	42.402	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	TYR	0	-0.058	-0.050	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.060	-0.003	38.853	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	275	GLY	0	-0.006	-0.003	35.085	0.002	0.002	0.000	0.000	0.000	0.000
237	A	276	GLY	0	0.029	0.011	34.030	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	277	PHE	0	-0.042	-0.021	30.037	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	278	GLY	0	0.039	0.022	33.438	0.001	0.001	0.000	0.000	0.000	0.000
240	A	279	THR	0	0.044	0.005	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	280	THR	0	-0.022	-0.038	34.520	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.062	-0.026	29.763	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	282	MET	0	0.039	0.048	32.719	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	283	ALA	0	0.001	-0.012	34.973	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.810	0.915	26.801	0.135	0.135	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.824	-0.927	29.867	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.035	-0.014	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	287	GLY	0	0.033	0.020	35.434	0.000	0.000	0.000	0.000	0.000	0.000
249	A	288	LEU	0	-0.006	0.004	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	289	ALA	0	0.013	0.000	32.674	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	290	GLN	0	-0.003	-0.009	34.506	0.003	0.003	0.000	0.000	0.000	0.000
252	A	291	ASP	-1	-0.867	-0.932	34.036	-0.109	-0.109	0.000	0.000	0.000	0.000
253	A	292	SER	0	0.019	-0.007	31.750	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	293	ALA	0	-0.032	0.011	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	294	THR	0	-0.024	-0.006	37.432	0.005	0.005	0.000	0.000	0.000	0.000
256	A	295	SER	0	-0.072	-0.030	33.543	0.002	0.002	0.000	0.000	0.000	0.000
257	A	296	THR	0	-0.048	-0.034	33.828	0.001	0.001	0.000	0.000	0.000	0.000
258	A	297	LYS	1	0.911	0.959	36.751	0.100	0.100	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.007	-0.012	37.556	0.004	0.004	0.000	0.000	0.000	0.000
260	A	299	PRO	0	-0.020	-0.002	40.334	0.001	0.001	0.000	0.000	0.000	0.000
261	A	300	ILE	0	0.043	0.012	38.695	0.002	0.002	0.000	0.000	0.000	0.000
262	A	301	LEU	0	0.013	0.004	42.406	0.001	0.001	0.000	0.000	0.000	0.000
263	A	302	LEU	0	0.067	0.020	43.922	0.001	0.001	0.000	0.000	0.000	0.000
264	A	303	GLY	0	0.044	0.021	40.511	0.001	0.001	0.000	0.000	0.000	0.000
265	A	304	SER	0	0.013	0.011	40.909	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	305	LEU	0	-0.008	0.014	42.768	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	0.024	0.005	41.032	0.002	0.002	0.000	0.000	0.000	0.000
268	A	307	HIS	0	-0.010	-0.010	38.787	0.000	0.000	0.000	0.000	0.000	0.000
269	A	308	GLN	0	-0.017	-0.023	40.758	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	309	ILE	0	0.044	0.024	43.972	0.002	0.002	0.000	0.000	0.000	0.000
271	A	310	TYR	0	0.038	-0.011	39.667	0.002	0.002	0.000	0.000	0.000	0.000
272	A	311	ARG	1	0.932	0.977	37.648	0.068	0.068	0.000	0.000	0.000	0.000
273	A	312	MET	0	-0.040	-0.032	42.178	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	MET	0	0.001	0.022	42.563	0.002	0.002	0.000	0.000	0.000	0.000
275	A	314	CYS	0	-0.095	-0.045	39.529	0.001	0.001	0.000	0.000	0.000	0.000
276	A	315	ALA	0	-0.042	-0.008	42.098	0.001	0.001	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.941	0.966	45.163	0.036	0.036	0.000	0.000	0.000	0.000
278	A	317	GLY	0	0.033	0.030	45.020	0.002	0.002	0.000	0.000	0.000	0.000
279	A	318	TYR	0	0.022	-0.003	42.767	0.002	0.002	0.000	0.000	0.000	0.000
280	A	319	SER	0	-0.011	0.015	38.920	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.984	0.987	37.341	0.014	0.014	0.000	0.000	0.000	0.000
282	A	321	LYS	1	0.899	0.969	38.070	0.021	0.021	0.000	0.000	0.000	0.000
283	A	322	ASP	-1	-0.672	-0.798	36.726	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.043	0.002	36.054	0.001	0.001	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.016	-0.001	39.109	0.000	0.000	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.045	-0.037	41.585	0.002	0.002	0.000	0.000	0.000	0.000
287	A	326	VAL	0	0.039	0.007	43.458	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	PHE	0	0.007	0.000	45.180	0.001	0.001	0.000	0.000	0.000	0.000
289	A	328	GLN	0	-0.025	-0.031	46.922	0.000	0.000	0.000	0.000	0.000	0.000
290	A	329	PHE	0	-0.038	-0.019	47.122	0.000	0.000	0.000	0.000	0.000	0.000
291	A	330	LEU	0	-0.006	0.002	48.786	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ARG	1	0.884	0.966	51.336	0.013	0.013	0.000	0.000	0.000	0.000
293	A	332	GLU	-1	-0.953	-0.972	53.658	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	333	GLU	-1	-0.978	-0.981	53.300	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	334	GLU	-1	-0.953	-0.985	57.226	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.040	-0.015	60.234	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)