FMO DATABASE

FMODB ID: N982Q

Calculation Name: 2AEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q00944

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5232365.630035
FMO2-HF: Nuclear repulsion	5098475.027658
FMO2-HF: Total energy	-133890.602377
FMO2-MP2: Total energy	-134281.411061

3D Structure Molmil

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
-0.914	2.136	-0.02	-1.761	-1.269	0.005

Interaction energy analysis for fragmet #1(A:33:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.014

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	35	ARG	1	0.816	0.894	3.766	0.414	3.387	-0.018	-1.721	-1.234	0.005
4	A	36	VAL	0	0.019	0.001	6.433	0.211	0.211	0.000	0.000	0.000	0.000
5	A	37	LEU	0	0.006	0.013	8.928	0.150	0.150	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.927	0.979	12.473	0.515	0.515	0.000	0.000	0.000	0.000
7	A	39	VAL	0	0.025	0.006	15.513	0.011	0.011	0.000	0.000	0.000	0.000
8	A	40	PHE	0	-0.008	-0.022	18.185	0.030	0.030	0.000	0.000	0.000	0.000
9	A	41	HIS	0	-0.031	0.011	20.481	0.002	0.002	0.000	0.000	0.000	0.000
10	A	42	TYR	0	0.013	-0.014	23.791	0.027	0.027	0.000	0.000	0.000	0.000
11	A	43	PHE	0	-0.004	-0.008	23.246	0.025	0.025	0.000	0.000	0.000	0.000
12	A	44	GLU	-1	-0.786	-0.872	26.325	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	45	ASN	0	-0.056	-0.038	24.077	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	46	SER	0	0.014	0.018	27.415	0.001	0.001	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.009	-0.016	27.001	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.809	-0.891	28.452	-0.170	-0.170	0.000	0.000	0.000	0.000
17	A	49	PRO	0	0.068	0.036	27.660	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	50	THR	0	0.017	0.019	27.273	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	51	THR	0	-0.094	-0.075	23.914	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	52	TRP	0	-0.019	0.015	22.962	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	53	ALA	0	0.040	0.008	19.468	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	54	SER	0	-0.068	-0.030	16.750	0.036	0.036	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.004	0.008	11.333	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	56	ILE	0	-0.027	-0.013	11.390	0.050	0.050	0.000	0.000	0.000	0.000
25	A	57	ARG	1	0.970	0.993	5.956	1.431	1.431	0.000	0.000	0.000	0.000
26	A	58	HIS	0	0.007	0.004	7.292	0.627	0.627	0.000	0.000	0.000	0.000
27	A	59	GLY	0	0.101	0.035	5.380	-0.999	-1.076	-0.001	-0.023	0.101	0.000
28	A	60	ASP	-1	-0.911	-0.954	4.684	-3.506	-3.352	-0.001	-0.017	-0.136	0.000
29	A	61	ALA	0	-0.033	-0.010	6.932	0.563	0.563	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.043	-0.014	9.324	0.109	0.109	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.777	-0.873	11.291	-0.791	-0.791	0.000	0.000	0.000	0.000
32	A	64	VAL	0	-0.018	-0.010	14.619	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	65	ARG	1	0.912	0.950	17.264	0.548	0.548	0.000	0.000	0.000	0.000
34	A	66	GLY	0	0.001	0.007	15.580	0.045	0.045	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.052	-0.023	12.345	0.005	0.005	0.000	0.000	0.000	0.000
36	A	68	ILE	0	-0.022	-0.017	15.923	0.054	0.054	0.000	0.000	0.000	0.000
37	A	69	GLN	0	-0.042	-0.029	19.123	0.038	0.038	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.846	0.876	14.093	0.625	0.625	0.000	0.000	0.000	0.000
39	A	71	ILE	0	-0.017	-0.015	16.664	0.053	0.053	0.000	0.000	0.000	0.000
40	A	72	VAL	0	0.014	0.010	18.978	0.049	0.049	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.764	-0.863	20.238	-0.348	-0.348	0.000	0.000	0.000	0.000
42	A	74	CYM	-1	-0.885	-0.868	18.646	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	75	HIS	1	0.785	0.883	20.803	0.394	0.394	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.819	0.896	22.312	0.303	0.303	0.000	0.000	0.000	0.000
45	A	77	VAL	0	0.009	0.021	25.676	0.020	0.020	0.000	0.000	0.000	0.000
46	A	78	LYS	1	0.883	0.925	27.352	0.173	0.173	0.000	0.000	0.000	0.000
47	A	79	ASN	0	-0.046	-0.032	30.006	0.007	0.007	0.000	0.000	0.000	0.000
48	A	80	VAL	0	0.058	0.010	23.976	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	81	ALA	0	0.001	0.008	26.204	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	82	CYS	0	-0.005	0.008	28.139	0.007	0.007	0.000	0.000	0.000	0.000
51	A	83	TYR	0	-0.041	-0.047	24.773	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.098	0.051	24.450	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	85	LEU	0	-0.039	-0.023	17.876	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.909	0.964	22.493	0.316	0.316	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.034	-0.016	18.573	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	88	SER	0	-0.051	-0.038	22.192	0.038	0.038	0.000	0.000	0.000	0.000
57	A	89	HIS	0	0.009	-0.005	23.394	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	90	LEU	0	-0.030	-0.028	23.760	0.018	0.018	0.000	0.000	0.000	0.000
59	A	91	GLN	0	-0.089	-0.025	26.491	0.029	0.029	0.000	0.000	0.000	0.000
60	A	92	SER	0	-0.008	0.000	28.187	0.012	0.012	0.000	0.000	0.000	0.000
61	A	93	GLU	-1	-0.872	-0.939	29.366	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	94	GLU	-1	-0.911	-0.916	26.046	-0.298	-0.298	0.000	0.000	0.000	0.000
63	A	95	VAL	0	0.010	-0.006	26.636	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	96	HIS	1	0.798	0.871	22.914	0.370	0.370	0.000	0.000	0.000	0.000
65	A	97	TRP	0	0.053	0.031	23.276	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	98	LEU	0	-0.057	-0.029	17.506	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	99	HIS	0	0.057	0.033	20.985	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.041	0.010	19.768	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	101	ASP	-1	-0.819	-0.894	19.364	-0.495	-0.495	0.000	0.000	0.000	0.000
70	A	102	MET	0	-0.019	0.013	16.893	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	103	GLY	0	0.057	0.026	12.830	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	104	VAL	0	-0.009	-0.028	11.172	0.066	0.066	0.000	0.000	0.000	0.000
73	A	105	SER	0	0.032	0.003	6.734	0.189	0.189	0.000	0.000	0.000	0.000
74	A	106	ASN	0	0.058	0.033	9.628	0.048	0.048	0.000	0.000	0.000	0.000
75	A	107	VAL	0	-0.017	-0.007	12.137	0.134	0.134	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.767	0.854	10.267	1.514	1.514	0.000	0.000	0.000	0.000
77	A	109	GLU	-1	-0.918	-0.959	8.182	-1.405	-1.405	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.930	0.976	12.731	0.603	0.603	0.000	0.000	0.000	0.000
79	A	111	PHE	0	0.005	-0.019	16.246	0.084	0.084	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.782	-0.860	12.012	-1.024	-1.024	0.000	0.000	0.000	0.000
81	A	113	LEU	0	-0.011	0.010	15.629	0.058	0.058	0.000	0.000	0.000	0.000
82	A	114	ALA	0	-0.086	-0.024	17.789	0.054	0.054	0.000	0.000	0.000	0.000
83	A	115	HIS	1	0.884	0.941	19.787	0.360	0.360	0.000	0.000	0.000	0.000
84	A	116	PRO	0	0.053	0.046	17.570	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	117	PRO	0	-0.003	-0.023	14.239	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.902	-0.951	16.807	-0.396	-0.396	0.000	0.000	0.000	0.000
87	A	119	GLU	-1	-0.861	-0.918	19.944	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	120	TRP	0	-0.033	-0.018	17.890	0.020	0.020	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.879	0.937	20.241	0.326	0.326	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.059	0.021	15.861	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.809	-0.882	20.308	-0.334	-0.334	0.000	0.000	0.000	0.000
92	A	124	LEU	0	-0.011	-0.003	21.304	0.000	0.000	0.000	0.000	0.000	0.000
93	A	125	ARG	1	0.749	0.821	23.143	0.311	0.311	0.000	0.000	0.000	0.000
94	A	126	ILE	0	-0.034	0.004	26.818	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.698	0.806	28.242	0.301	0.301	0.000	0.000	0.000	0.000
96	A	128	TYR	0	-0.060	-0.028	26.570	0.010	0.010	0.000	0.000	0.000	0.000
97	A	129	LEU	0	0.020	0.012	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	130	PRO	0	0.014	0.011	34.435	0.006	0.006	0.000	0.000	0.000	0.000
99	A	131	LYS	1	0.851	0.911	37.115	0.142	0.142	0.000	0.000	0.000	0.000
100	A	132	GLY	0	0.088	0.057	40.901	0.004	0.004	0.000	0.000	0.000	0.000
101	A	133	PHE	0	-0.007	-0.014	37.125	0.001	0.001	0.000	0.000	0.000	0.000
102	A	134	LEU	0	0.010	0.015	38.331	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	135	ASN	0	0.014	0.000	40.096	0.002	0.002	0.000	0.000	0.000	0.000
104	A	136	GLN	0	0.001	-0.003	35.259	0.008	0.008	0.000	0.000	0.000	0.000
105	A	137	PHE	0	-0.019	-0.041	33.697	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	138	THR	0	-0.007	0.003	36.314	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	139	GLU	-1	-0.928	-0.948	37.738	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	140	ASP	-1	-0.836	-0.893	31.335	-0.233	-0.233	0.000	0.000	0.000	0.000
109	A	141	LYS	1	1.060	1.023	33.411	0.140	0.140	0.000	0.000	0.000	0.000
110	A	142	PRO	0	-0.012	0.007	28.538	0.000	0.000	0.000	0.000	0.000	0.000
111	A	143	THR	0	0.026	-0.014	29.986	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	144	LEU	0	-0.015	0.024	31.163	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	145	ASN	0	-0.080	-0.068	32.242	0.010	0.010	0.000	0.000	0.000	0.000
114	A	146	PHE	0	0.023	0.038	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.033	0.003	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	TYR	0	-0.022	-0.046	32.926	0.005	0.005	0.000	0.000	0.000	0.000
117	A	149	GLN	0	-0.009	-0.002	31.137	0.007	0.007	0.000	0.000	0.000	0.000
118	A	150	GLN	0	0.003	0.021	29.595	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	151	VAL	0	0.013	0.010	31.875	0.004	0.004	0.000	0.000	0.000	0.000
120	A	152	LYS	1	0.798	0.896	35.110	0.180	0.180	0.000	0.000	0.000	0.000
121	A	153	ASN	0	-0.074	-0.038	31.537	0.009	0.009	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.719	-0.837	32.987	-0.236	-0.236	0.000	0.000	0.000	0.000
123	A	155	TYR	0	0.047	0.020	35.609	0.011	0.011	0.000	0.000	0.000	0.000
124	A	156	MET	0	-0.106	-0.073	36.984	0.010	0.010	0.000	0.000	0.000	0.000
125	A	157	LEU	0	-0.072	-0.032	32.775	0.006	0.006	0.000	0.000	0.000	0.000
126	A	158	GLU	-1	-0.882	-0.892	35.872	-0.188	-0.188	0.000	0.000	0.000	0.000
127	A	159	ILE	0	-0.014	-0.018	39.617	0.008	0.008	0.000	0.000	0.000	0.000
128	A	160	ALA	0	-0.013	0.008	41.773	0.007	0.007	0.000	0.000	0.000	0.000
129	A	161	ASP	-1	-0.845	-0.930	42.827	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	162	GLN	0	-0.008	0.012	45.207	0.006	0.006	0.000	0.000	0.000	0.000
131	A	163	VAL	0	-0.008	0.018	46.194	0.002	0.002	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.876	-0.950	48.417	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	165	GLN	0	0.045	0.013	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.834	-0.920	51.059	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.047	0.030	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.066	0.035	46.438	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.075	-0.035	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.836	0.899	48.343	0.085	0.085	0.000	0.000	0.000	0.000
139	A	171	LEU	0	0.011	0.019	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	172	GLY	0	0.051	0.030	43.542	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	173	CYS	0	-0.114	-0.067	44.242	0.001	0.001	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.012	0.011	44.234	0.000	0.000	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.680	-0.778	37.369	-0.155	-0.155	0.000	0.000	0.000	0.000
144	A	176	ILE	0	-0.055	-0.015	41.150	0.000	0.000	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.741	0.848	43.268	0.094	0.094	0.000	0.000	0.000	0.000
146	A	178	ARG	1	0.748	0.837	35.058	0.159	0.159	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.031	-0.022	38.352	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	180	TYR	0	-0.050	-0.026	39.406	0.002	0.002	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.072	0.044	41.342	0.005	0.005	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.795	-0.865	41.389	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	183	MET	0	-0.059	0.001	44.770	0.006	0.006	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.956	0.958	46.912	0.063	0.063	0.000	0.000	0.000	0.000
153	A	185	GLY	0	0.080	0.039	50.341	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.053	0.022	52.165	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	187	ALA	0	-0.024	-0.010	50.100	0.003	0.003	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.086	0.042	47.866	0.002	0.002	0.000	0.000	0.000	0.000
157	A	189	GLU	-1	-0.839	-0.884	51.876	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	190	LYS	1	0.867	0.942	53.648	0.059	0.059	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.908	0.926	53.311	0.055	0.055	0.000	0.000	0.000	0.000
160	A	192	SER	0	0.058	0.031	51.966	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	ASN	0	-0.017	-0.016	49.124	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	TYR	0	0.055	0.035	48.149	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.827	-0.902	48.414	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	196	VAL	0	0.024	0.030	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	197	LEU	0	-0.004	-0.007	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.955	-0.978	44.352	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.778	0.869	45.771	0.066	0.066	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.860	-0.920	41.967	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	201	VAL	0	-0.066	-0.019	39.002	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.068	0.034	39.741	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	203	LEU	0	0.004	-0.016	41.370	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	204	ARG	1	0.961	0.980	39.731	0.131	0.131	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.825	0.894	33.945	0.136	0.136	0.000	0.000	0.000	0.000
174	A	206	PHE	0	-0.024	-0.010	38.944	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	207	PHE	0	-0.007	0.002	41.607	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	PRO	0	0.057	0.036	42.772	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.929	0.936	41.778	0.129	0.129	0.000	0.000	0.000	0.000
178	A	210	SER	0	-0.014	0.007	45.196	0.004	0.004	0.000	0.000	0.000	0.000
179	A	211	LEU	0	-0.041	-0.008	47.461	0.004	0.004	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.071	-0.053	44.518	0.004	0.004	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.872	-0.911	48.180	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	214	SER	0	-0.078	-0.036	50.805	0.005	0.005	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.064	-0.060	52.507	0.004	0.004	0.000	0.000	0.000	0.000
184	A	216	LYS	1	1.026	1.018	53.981	0.064	0.064	0.000	0.000	0.000	0.000
185	A	217	ALA	0	0.110	0.056	53.032	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.909	0.953	54.053	0.053	0.053	0.000	0.000	0.000	0.000
187	A	219	THR	0	-0.001	-0.022	57.064	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	LEU	0	0.068	0.046	49.434	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	ARG	1	0.938	0.986	52.736	0.062	0.062	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.955	0.969	53.777	0.057	0.057	0.000	0.000	0.000	0.000
191	A	223	LEU	0	0.024	0.033	54.299	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ILE	0	0.039	0.029	48.614	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	GLN	0	-0.080	-0.058	52.069	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	GLN	0	-0.069	-0.043	54.013	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	THR	0	0.013	-0.001	51.102	0.000	0.000	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.011	-0.015	46.772	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.836	0.897	51.449	0.065	0.065	0.000	0.000	0.000	0.000
198	A	230	GLN	0	-0.010	-0.004	52.673	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.035	0.017	48.647	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.034	-0.005	49.337	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	233	ASN	0	-0.017	-0.016	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	234	LEU	0	0.001	0.026	46.987	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.021	-0.005	43.717	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	236	ARG	1	0.815	0.874	38.639	0.113	0.113	0.000	0.000	0.000	0.000
205	A	237	GLU	-1	-0.823	-0.897	40.472	-0.131	-0.131	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.803	-0.890	41.704	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.044	-0.042	42.693	0.002	0.002	0.000	0.000	0.000	0.000
208	A	240	ILE	0	-0.030	-0.014	37.281	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	241	LEU	0	0.014	-0.001	41.145	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.787	0.876	43.290	0.100	0.100	0.000	0.000	0.000	0.000
211	A	243	PHE	0	-0.010	-0.011	39.906	0.002	0.002	0.000	0.000	0.000	0.000
212	A	244	PHE	0	0.030	0.002	36.943	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.825	-0.879	43.006	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	246	ILE	0	-0.025	-0.021	46.487	0.004	0.004	0.000	0.000	0.000	0.000
215	A	247	LEU	0	-0.008	0.005	40.397	0.002	0.002	0.000	0.000	0.000	0.000
216	A	248	SER	0	0.017	0.008	44.374	0.001	0.001	0.000	0.000	0.000	0.000
217	A	249	PRO	0	-0.069	-0.029	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.061	-0.029	45.974	0.003	0.003	0.000	0.000	0.000	0.000
219	A	251	TYR	0	-0.058	-0.058	37.924	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.816	0.890	42.183	0.136	0.136	0.000	0.000	0.000	0.000
221	A	253	PHE	0	0.049	0.022	37.673	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.782	-0.874	37.654	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	255	LYS	1	0.757	0.851	38.407	0.149	0.149	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.765	-0.838	32.540	-0.256	-0.256	0.000	0.000	0.000	0.000
225	A	257	CYS	0	-0.020	-0.018	37.331	0.006	0.006	0.000	0.000	0.000	0.000
226	A	258	PHE	0	0.008	-0.007	33.213	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.888	0.971	38.507	0.142	0.142	0.000	0.000	0.000	0.000
228	A	260	CYS	0	-0.084	-0.047	38.627	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	261	ALA	0	0.038	0.031	40.732	0.007	0.007	0.000	0.000	0.000	0.000
230	A	262	LEU	0	0.030	0.027	41.451	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	263	GLY	0	0.018	0.005	43.163	0.007	0.007	0.000	0.000	0.000	0.000
232	A	264	SER	0	-0.047	-0.045	43.344	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.002	-0.008	44.455	0.002	0.002	0.000	0.000	0.000	0.000
234	A	266	TRP	0	-0.030	-0.019	47.850	0.003	0.003	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.023	-0.005	44.065	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.036	0.026	46.457	0.004	0.004	0.000	0.000	0.000	0.000
237	A	269	SER	0	-0.048	-0.034	45.291	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	270	VAL	0	-0.009	-0.004	43.721	0.004	0.004	0.000	0.000	0.000	0.000
239	A	271	GLU	-1	-0.853	-0.947	42.290	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	272	LEU	0	-0.001	-0.003	38.902	0.003	0.003	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.014	0.002	40.679	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	274	ILE	0	-0.031	-0.028	35.893	0.002	0.002	0.000	0.000	0.000	0.000
243	A	275	GLY	0	0.076	0.032	37.989	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	276	PRO	0	-0.025	0.010	37.794	0.006	0.006	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.878	-0.953	40.021	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	278	GLU	-1	-0.839	-0.911	42.534	-0.139	-0.139	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.018	0.025	40.116	0.003	0.003	0.000	0.000	0.000	0.000
248	A	280	ILE	0	-0.019	-0.011	37.349	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	281	SER	0	0.048	0.013	41.057	0.010	0.010	0.000	0.000	0.000	0.000
250	A	282	TYR	0	-0.008	-0.004	43.088	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	283	LEU	0	-0.002	-0.002	44.601	0.004	0.004	0.000	0.000	0.000	0.000
252	A	284	THR	0	0.014	-0.004	47.644	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	ASP	-1	-0.908	-0.940	51.257	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	286	LYS	1	0.942	0.963	50.948	0.099	0.099	0.000	0.000	0.000	0.000
255	A	287	GLY	0	-0.096	-0.059	50.794	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	288	ALA	0	0.030	0.034	52.926	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	ASN	0	-0.007	-0.003	50.627	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	290	PRO	0	-0.004	-0.002	46.089	0.002	0.002	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.023	0.000	48.372	0.004	0.004	0.000	0.000	0.000	0.000
260	A	292	HIS	0	-0.040	-0.031	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.067	-0.021	43.528	0.004	0.004	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.018	0.002	41.868	0.003	0.003	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.837	-0.901	41.950	-0.135	-0.135	0.000	0.000	0.000	0.000
264	A	296	PHE	0	0.027	-0.012	36.440	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	297	ASN	0	-0.049	-0.021	37.340	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	298	GLN	0	0.026	0.027	39.186	0.003	0.003	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.031	-0.010	34.806	0.004	0.004	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.027	-0.009	36.221	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	301	THR	0	-0.023	-0.027	32.702	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	302	ILE	0	-0.001	0.004	30.394	0.009	0.009	0.000	0.000	0.000	0.000
271	A	303	GLN	0	0.016	0.016	30.123	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.035	0.006	24.174	0.002	0.002	0.000	0.000	0.000	0.000
273	A	305	SER	0	-0.017	0.007	29.356	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	306	ASN	0	0.005	-0.014	28.870	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	307	SER	0	0.063	0.043	31.868	0.002	0.002	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.912	-0.951	35.162	-0.149	-0.149	0.000	0.000	0.000	0.000
277	A	309	ASP	-1	-0.941	-0.995	36.833	-0.108	-0.108	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.878	0.950	36.947	0.086	0.086	0.000	0.000	0.000	0.000
279	A	311	ASP	-1	-0.741	-0.858	36.873	-0.130	-0.130	0.000	0.000	0.000	0.000
280	A	312	ARG	1	0.886	0.954	33.163	0.166	0.166	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.843	0.901	34.154	0.121	0.121	0.000	0.000	0.000	0.000
282	A	314	GLY	0	-0.027	-0.003	32.791	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	315	MET	0	0.007	0.028	33.437	0.008	0.008	0.000	0.000	0.000	0.000
284	A	316	LEU	0	-0.021	-0.021	31.873	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	317	GLN	0	-0.039	-0.017	34.151	0.010	0.010	0.000	0.000	0.000	0.000
286	A	318	LEU	0	0.000	-0.004	34.520	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	319	LYS	1	0.913	0.979	35.069	0.173	0.173	0.000	0.000	0.000	0.000
288	A	320	ILE	0	0.045	0.009	38.224	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	321	ALA	0	0.018	0.013	40.881	0.007	0.007	0.000	0.000	0.000	0.000
290	A	322	GLY	0	-0.007	-0.011	43.068	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.003	0.001	44.308	0.004	0.004	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.044	-0.015	45.191	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	325	GLU	-1	-0.887	-0.920	44.683	-0.105	-0.105	0.000	0.000	0.000	0.000
294	A	326	PRO	0	-0.034	-0.022	39.889	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	327	LEU	0	0.042	0.033	40.155	0.004	0.004	0.000	0.000	0.000	0.000
296	A	328	THR	0	-0.005	-0.011	38.999	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	329	VAL	0	0.026	-0.002	37.054	0.006	0.006	0.000	0.000	0.000	0.000
298	A	330	THR	0	0.025	0.002	37.407	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	331	ALA	0	0.004	-0.002	34.627	0.005	0.005	0.000	0.000	0.000	0.000
300	A	332	PRO	0	0.021	-0.010	36.189	0.001	0.001	0.000	0.000	0.000	0.000
301	A	333	SER	0	-0.015	-0.010	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	334	LEU	0	0.093	0.040	26.521	0.000	0.000	0.000	0.000	0.000	0.000
303	A	335	THR	0	0.004	0.011	26.821	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.012	0.002	28.479	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	337	ALA	0	0.073	0.038	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	338	GLU	-1	-0.915	-0.965	23.991	-0.360	-0.360	0.000	0.000	0.000	0.000
307	A	339	ASN	0	-0.008	-0.023	27.051	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	340	MET	0	-0.014	0.009	28.696	0.001	0.001	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.026	0.011	28.267	0.003	0.003	0.000	0.000	0.000	0.000
310	A	342	ASP	-1	-0.837	-0.898	25.064	-0.380	-0.380	0.000	0.000	0.000	0.000
311	A	343	LEU	0	-0.008	0.007	27.631	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	344	ILE	0	0.024	0.004	30.758	0.007	0.007	0.000	0.000	0.000	0.000
313	A	345	ASP	-1	-0.722	-0.820	26.458	-0.332	-0.332	0.000	0.000	0.000	0.000
314	A	346	GLY	0	0.027	0.007	28.435	0.000	0.000	0.000	0.000	0.000	0.000
315	A	347	TYR	0	0.022	-0.003	29.225	0.008	0.008	0.000	0.000	0.000	0.000
316	A	348	CYS	0	-0.062	-0.020	31.802	0.014	0.014	0.000	0.000	0.000	0.000
317	A	349	ARG	1	0.784	0.859	23.282	0.383	0.383	0.000	0.000	0.000	0.000
318	A	350	LEU	0	-0.025	0.001	30.591	0.006	0.006	0.000	0.000	0.000	0.000
319	A	351	VAL	0	-0.061	-0.028	32.543	0.010	0.010	0.000	0.000	0.000	0.000
320	A	352	ASN	0	-0.046	-0.010	33.435	0.022	0.022	0.000	0.000	0.000	0.000
321	A	353	GLY	0	0.013	0.018	32.341	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	354	ALA	0	-0.042	-0.032	29.952	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	355	THR	0	0.028	0.011	24.866	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	356	GLN	0	-0.063	-0.032	24.818	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	357	SER	0	-0.018	-0.017	24.290	0.006	0.006	0.000	0.000	0.000	0.000
326	A	358	PHE	0	0.026	-0.002	26.342	0.014	0.014	0.000	0.000	0.000	0.000
327	A	359	ILE	0	-0.021	-0.014	25.619	0.020	0.020	0.000	0.000	0.000	0.000
328	A	360	ILE	0	-0.043	-0.016	26.918	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	361	ARG	1	0.831	0.878	22.101	0.399	0.399	0.000	0.000	0.000	0.000
330	A	362	PRO	0	-0.001	-0.006	23.879	0.012	0.012	0.000	0.000	0.000	0.000
331	A	363	GLN	0	-0.016	0.006	22.041	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)