FMO DATABASE

FMODB ID: JLY29

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	OptAll
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	-5240535.56209
FMO2-HF: Nuclear repulsion	5106643.681739
FMO2-HF: Total energy	-133891.880351
FMO2-MP2: Total energy	-134282.599497

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.
-0.491	1.991	-0.015	-1.353	-1.113	0.004

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 : 0.017 / q_NPA : 0.015

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	0.776	0.857	3.868	0.982	3.262	-0.014	-1.306	-0.959	0.004
4	A	36	VAL	0	0.009	0.003	6.603	0.263	0.263	0.000	0.000	0.000	0.000
5	A	37	LEU	0	0.016	0.019	8.978	0.147	0.147	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.897	0.967	12.685	0.528	0.528	0.000	0.000	0.000	0.000
7	A	39	VAL	0	0.024	0.013	15.925	0.003	0.003	0.000	0.000	0.000	0.000
8	A	40	PHE	0	0.015	-0.015	18.534	0.027	0.027	0.000	0.000	0.000	0.000
9	A	41	HIS	0	-0.052	-0.013	21.073	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	42	TYR	0	0.035	0.003	24.291	0.028	0.028	0.000	0.000	0.000	0.000
11	A	43	PHE	0	0.001	-0.006	23.762	0.028	0.028	0.000	0.000	0.000	0.000
12	A	44	GLU	-1	-0.765	-0.862	26.873	-0.198	-0.198	0.000	0.000	0.000	0.000
13	A	45	ASN	0	-0.042	-0.030	24.399	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	46	SER	0	0.000	0.009	27.256	0.000	0.000	0.000	0.000	0.000	0.000
15	A	47	SER	0	0.015	0.006	27.018	0.001	0.001	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.785	-0.875	29.300	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	49	PRO	0	0.060	0.030	28.428	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	50	THR	0	0.004	0.009	27.959	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	51	THR	0	-0.081	-0.067	24.548	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	52	TRP	0	-0.049	-0.002	23.309	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	53	ALA	0	0.056	0.018	19.821	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	54	SER	0	-0.076	-0.034	17.069	0.037	0.037	0.000	0.000	0.000	0.000
23	A	55	ILE	0	0.012	0.007	11.888	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	56	ILE	0	-0.024	-0.006	11.635	0.036	0.036	0.000	0.000	0.000	0.000
25	A	57	ARG	1	0.941	0.977	6.233	1.713	1.713	0.000	0.000	0.000	0.000
26	A	58	HIS	0	0.021	0.020	7.901	0.641	0.641	0.000	0.000	0.000	0.000
27	A	59	GLY	0	0.105	0.045	5.364	-1.197	-1.197	0.000	0.000	0.000	0.000
28	A	60	ASP	-1	-0.878	-0.924	4.182	-3.578	-3.376	-0.001	-0.047	-0.154	0.000
29	A	61	ALA	0	-0.016	0.000	6.952	0.552	0.552	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.052	-0.018	9.382	0.064	0.064	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.778	-0.878	11.330	-0.760	-0.760	0.000	0.000	0.000	0.000
32	A	64	VAL	0	0.002	-0.006	14.572	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	65	ARG	1	0.875	0.929	17.128	0.560	0.560	0.000	0.000	0.000	0.000
34	A	66	GLY	0	0.017	0.016	15.520	0.044	0.044	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.051	-0.025	12.550	0.001	0.001	0.000	0.000	0.000	0.000
36	A	68	ILE	0	-0.009	-0.004	16.109	0.050	0.050	0.000	0.000	0.000	0.000
37	A	69	GLN	0	-0.053	-0.035	19.087	0.031	0.031	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.832	0.857	14.380	0.667	0.667	0.000	0.000	0.000	0.000
39	A	71	ILE	0	-0.014	-0.004	16.896	0.037	0.037	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.003	0.003	19.289	0.052	0.052	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.782	-0.880	20.445	-0.393	-0.393	0.000	0.000	0.000	0.000
42	A	74	CYM	-1	-0.851	-0.862	19.164	-0.423	-0.423	0.000	0.000	0.000	0.000
43	A	75	HIS	1	0.774	0.887	21.308	0.427	0.427	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.821	0.902	22.345	0.339	0.339	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.002	0.018	26.214	0.021	0.021	0.000	0.000	0.000	0.000
46	A	78	LYS	1	0.881	0.925	27.731	0.183	0.183	0.000	0.000	0.000	0.000
47	A	79	ASN	0	-0.039	-0.030	30.120	0.005	0.005	0.000	0.000	0.000	0.000
48	A	80	VAL	0	0.024	-0.002	24.142	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	81	ALA	0	0.009	0.001	26.273	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	82	CYS	0	-0.012	0.000	28.150	0.006	0.006	0.000	0.000	0.000	0.000
51	A	83	TYR	0	-0.023	-0.033	24.969	0.001	0.001	0.000	0.000	0.000	0.000
52	A	84	GLY	0	0.094	0.044	24.118	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	85	LEU	0	-0.034	-0.022	17.708	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.889	0.944	22.264	0.327	0.327	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.017	0.001	18.859	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	88	SER	0	-0.033	-0.034	22.316	0.042	0.042	0.000	0.000	0.000	0.000
57	A	89	HIS	0	-0.011	-0.009	23.573	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	90	LEU	0	-0.032	-0.031	23.727	0.020	0.020	0.000	0.000	0.000	0.000
59	A	91	GLN	0	-0.071	-0.029	26.632	0.030	0.030	0.000	0.000	0.000	0.000
60	A	92	SER	0	-0.032	-0.024	28.326	0.018	0.018	0.000	0.000	0.000	0.000
61	A	93	GLU	-1	-0.879	-0.939	29.232	-0.217	-0.217	0.000	0.000	0.000	0.000
62	A	94	GLU	-1	-0.904	-0.920	25.860	-0.314	-0.314	0.000	0.000	0.000	0.000
63	A	95	VAL	0	-0.001	-0.011	26.531	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	96	HIS	1	0.779	0.879	22.807	0.373	0.373	0.000	0.000	0.000	0.000
65	A	97	TRP	0	0.041	0.018	23.301	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	98	LEU	0	-0.053	-0.022	17.634	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	99	HIS	0	0.036	0.019	21.017	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	100	LEU	0	0.037	0.009	19.672	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	101	ASP	-1	-0.814	-0.875	18.931	-0.486	-0.486	0.000	0.000	0.000	0.000
70	A	102	MET	0	-0.029	-0.003	16.655	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	103	GLY	0	0.043	0.018	12.578	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	104	VAL	0	-0.011	-0.029	10.923	0.062	0.062	0.000	0.000	0.000	0.000
73	A	105	SER	0	-0.024	-0.027	6.374	0.142	0.142	0.000	0.000	0.000	0.000
74	A	106	ASN	0	0.049	0.027	9.461	0.081	0.081	0.000	0.000	0.000	0.000
75	A	107	VAL	0	-0.013	-0.006	12.113	0.141	0.141	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.767	0.862	10.247	1.549	1.549	0.000	0.000	0.000	0.000
77	A	109	GLU	-1	-0.822	-0.916	8.952	-1.584	-1.584	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.849	0.941	13.144	0.568	0.568	0.000	0.000	0.000	0.000
79	A	111	PHE	0	0.015	-0.006	16.519	0.083	0.083	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.763	-0.860	12.193	-1.022	-1.022	0.000	0.000	0.000	0.000
81	A	113	LEU	0	-0.031	-0.004	15.353	0.060	0.060	0.000	0.000	0.000	0.000
82	A	114	ALA	0	-0.062	-0.014	17.639	0.053	0.053	0.000	0.000	0.000	0.000
83	A	115	HIS	1	0.848	0.926	19.952	0.353	0.353	0.000	0.000	0.000	0.000
84	A	116	PRO	0	0.048	0.045	18.115	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	117	PRO	0	0.005	-0.012	14.481	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.895	-0.954	16.984	-0.411	-0.411	0.000	0.000	0.000	0.000
87	A	119	GLU	-1	-0.809	-0.888	20.043	-0.245	-0.245	0.000	0.000	0.000	0.000
88	A	120	TRP	0	-0.067	-0.027	18.164	0.023	0.023	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.863	0.935	20.730	0.341	0.341	0.000	0.000	0.000	0.000
90	A	122	TYR	0	0.070	0.029	16.114	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.805	-0.885	20.219	-0.348	-0.348	0.000	0.000	0.000	0.000
92	A	124	LEU	0	0.006	0.019	21.646	0.002	0.002	0.000	0.000	0.000	0.000
93	A	125	ARG	1	0.740	0.815	23.379	0.320	0.320	0.000	0.000	0.000	0.000
94	A	126	ILE	0	-0.020	0.005	27.102	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	127	ARG	1	0.682	0.803	28.157	0.303	0.303	0.000	0.000	0.000	0.000
96	A	128	TYR	0	-0.052	-0.027	26.379	0.012	0.012	0.000	0.000	0.000	0.000
97	A	129	LEU	0	0.021	0.013	32.115	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	130	PRO	0	0.026	0.014	34.598	0.006	0.006	0.000	0.000	0.000	0.000
99	A	131	LYS	1	0.834	0.902	37.279	0.142	0.142	0.000	0.000	0.000	0.000
100	A	132	GLY	0	0.070	0.041	41.115	0.002	0.002	0.000	0.000	0.000	0.000
101	A	133	PHE	0	-0.020	-0.015	37.226	0.000	0.000	0.000	0.000	0.000	0.000
102	A	134	LEU	0	0.027	0.009	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	135	ASN	0	0.008	0.002	40.101	0.002	0.002	0.000	0.000	0.000	0.000
104	A	136	GLN	0	-0.021	-0.018	35.286	0.009	0.009	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.000	-0.025	34.022	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	138	THR	0	-0.005	0.002	36.521	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	139	GLU	-1	-0.940	-0.961	37.719	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	140	ASP	-1	-0.799	-0.865	31.511	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	141	LYS	1	0.986	0.989	33.481	0.141	0.141	0.000	0.000	0.000	0.000
110	A	142	PRO	0	0.004	0.017	28.858	0.001	0.001	0.000	0.000	0.000	0.000
111	A	143	THR	0	0.029	0.000	30.468	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	144	LEU	0	-0.019	0.014	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	145	ASN	0	-0.049	-0.049	32.685	0.009	0.009	0.000	0.000	0.000	0.000
114	A	146	PHE	0	-0.003	0.009	25.280	0.000	0.000	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.036	0.005	30.817	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	TYR	0	-0.020	-0.041	33.349	0.006	0.006	0.000	0.000	0.000	0.000
117	A	149	GLN	0	-0.011	0.002	31.670	0.008	0.008	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.021	0.001	30.134	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	151	VAL	0	0.022	0.018	32.425	0.005	0.005	0.000	0.000	0.000	0.000
120	A	152	LYS	1	0.801	0.894	35.327	0.194	0.194	0.000	0.000	0.000	0.000
121	A	153	ASN	0	-0.049	-0.038	32.156	0.006	0.006	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.726	-0.825	33.483	-0.241	-0.241	0.000	0.000	0.000	0.000
123	A	155	TYR	0	0.061	0.017	36.056	0.012	0.012	0.000	0.000	0.000	0.000
124	A	156	MET	0	-0.091	-0.054	37.300	0.012	0.012	0.000	0.000	0.000	0.000
125	A	157	LEU	0	-0.083	-0.028	33.096	0.005	0.005	0.000	0.000	0.000	0.000
126	A	158	GLU	-1	-0.880	-0.899	35.506	-0.198	-0.198	0.000	0.000	0.000	0.000
127	A	159	ILE	0	-0.015	-0.020	39.412	0.008	0.008	0.000	0.000	0.000	0.000
128	A	160	ALA	0	0.008	0.013	42.227	0.008	0.008	0.000	0.000	0.000	0.000
129	A	161	ASP	-1	-0.831	-0.939	43.214	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	162	GLN	0	-0.046	0.007	45.198	0.008	0.008	0.000	0.000	0.000	0.000
131	A	163	VAL	0	-0.016	0.018	46.605	0.002	0.002	0.000	0.000	0.000	0.000
132	A	164	ASP	-1	-0.840	-0.919	48.641	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	165	GLN	0	0.047	-0.002	50.781	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.865	-0.936	51.739	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.042	0.024	47.654	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.045	0.020	46.957	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	169	LEU	0	-0.068	-0.031	47.120	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	170	LYS	1	0.842	0.913	48.659	0.090	0.090	0.000	0.000	0.000	0.000
139	A	171	LEU	0	0.023	0.022	43.900	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	172	GLY	0	0.059	0.030	43.701	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	173	CYS	0	-0.131	-0.077	44.510	0.001	0.001	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.001	0.013	44.491	0.001	0.001	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.683	-0.780	37.549	-0.169	-0.169	0.000	0.000	0.000	0.000
144	A	176	ILE	0	-0.062	-0.025	41.405	0.000	0.000	0.000	0.000	0.000	0.000
145	A	177	ARG	1	0.743	0.863	43.677	0.103	0.103	0.000	0.000	0.000	0.000
146	A	178	ARG	1	0.773	0.846	35.417	0.173	0.173	0.000	0.000	0.000	0.000
147	A	179	SER	0	0.004	0.003	38.779	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	180	TYR	0	-0.003	-0.008	39.694	0.001	0.001	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.051	0.031	41.866	0.006	0.006	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.791	-0.860	41.829	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	183	MET	0	-0.076	-0.014	45.297	0.007	0.007	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.946	0.955	47.421	0.071	0.071	0.000	0.000	0.000	0.000
153	A	185	GLY	0	0.094	0.042	51.036	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.034	0.016	52.414	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	187	ALA	0	-0.025	-0.012	50.394	0.003	0.003	0.000	0.000	0.000	0.000
156	A	188	LEU	0	0.057	0.024	48.369	0.002	0.002	0.000	0.000	0.000	0.000
157	A	189	GLU	-1	-0.815	-0.872	52.408	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	190	LYS	1	0.866	0.942	53.339	0.069	0.069	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.874	0.910	53.900	0.062	0.062	0.000	0.000	0.000	0.000
160	A	192	SER	0	0.077	0.026	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	193	ASN	0	-0.044	-0.023	49.620	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	TYR	0	0.096	0.044	48.478	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.828	-0.888	48.753	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	196	VAL	0	0.062	0.043	44.163	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	197	LEU	0	-0.002	-0.004	43.627	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	198	GLU	-1	-0.891	-0.937	44.966	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.794	0.879	46.084	0.075	0.075	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.855	-0.918	42.239	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	201	VAL	0	-0.047	-0.024	39.263	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.058	0.047	40.107	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	203	LEU	0	0.006	-0.012	41.702	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	204	ARG	1	0.934	0.976	40.241	0.141	0.141	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.831	0.887	34.477	0.151	0.151	0.000	0.000	0.000	0.000
174	A	206	PHE	0	-0.034	-0.015	39.151	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	207	PHE	0	-0.013	-0.004	41.945	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	PRO	0	0.048	0.029	43.214	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.861	0.914	42.953	0.130	0.130	0.000	0.000	0.000	0.000
178	A	210	SER	0	0.040	0.017	45.683	0.005	0.005	0.000	0.000	0.000	0.000
179	A	211	LEU	0	-0.019	0.014	48.039	0.006	0.006	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.053	-0.041	45.170	0.005	0.005	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.887	-0.941	48.210	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	214	SER	0	-0.050	-0.023	51.078	0.005	0.005	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.034	-0.019	52.667	0.006	0.006	0.000	0.000	0.000	0.000
184	A	216	LYS	1	0.944	0.973	54.816	0.072	0.072	0.000	0.000	0.000	0.000
185	A	217	ALA	0	0.093	0.033	53.603	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	LYS	1	0.925	0.952	54.699	0.057	0.057	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.003	-0.005	57.651	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	LEU	0	0.048	0.037	49.796	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	ARG	1	0.840	0.928	53.240	0.071	0.071	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.970	0.978	54.264	0.063	0.063	0.000	0.000	0.000	0.000
191	A	223	LEU	0	0.015	0.033	54.527	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ILE	0	0.050	0.036	48.942	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	GLN	0	-0.081	-0.053	52.304	0.001	0.001	0.000	0.000	0.000	0.000
194	A	226	GLN	0	-0.064	-0.047	54.505	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	THR	0	0.017	-0.003	51.181	0.000	0.000	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.000	-0.012	47.137	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.837	0.888	51.675	0.071	0.071	0.000	0.000	0.000	0.000
198	A	230	GLN	0	-0.023	-0.008	53.182	0.002	0.002	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.048	0.016	49.194	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.026	0.008	50.074	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	233	ASN	0	-0.013	-0.018	51.009	0.000	0.000	0.000	0.000	0.000	0.000
202	A	234	LEU	0	-0.017	0.019	47.273	0.000	0.000	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.013	-0.014	43.732	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	236	ARG	1	0.771	0.851	38.921	0.128	0.128	0.000	0.000	0.000	0.000
205	A	237	GLU	-1	-0.794	-0.888	40.475	-0.148	-0.148	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.806	-0.890	42.045	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.053	-0.041	42.959	0.002	0.002	0.000	0.000	0.000	0.000
208	A	240	ILE	0	-0.005	0.004	37.656	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	241	LEU	0	0.011	0.004	41.457	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.806	0.885	43.754	0.106	0.106	0.000	0.000	0.000	0.000
211	A	243	PHE	0	-0.005	-0.001	40.073	0.002	0.002	0.000	0.000	0.000	0.000
212	A	244	PHE	0	0.041	0.003	37.136	0.000	0.000	0.000	0.000	0.000	0.000
213	A	245	GLU	-1	-0.820	-0.880	43.197	-0.105	-0.105	0.000	0.000	0.000	0.000
214	A	246	ILE	0	-0.002	-0.008	46.956	0.002	0.002	0.000	0.000	0.000	0.000
215	A	247	LEU	0	-0.002	0.012	40.857	0.002	0.002	0.000	0.000	0.000	0.000
216	A	248	SER	0	-0.006	-0.004	44.981	0.001	0.001	0.000	0.000	0.000	0.000
217	A	249	PRO	0	-0.056	-0.022	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.062	-0.031	46.394	0.003	0.003	0.000	0.000	0.000	0.000
219	A	251	TYR	0	-0.055	-0.061	37.559	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.790	0.866	42.183	0.140	0.140	0.000	0.000	0.000	0.000
221	A	253	PHE	0	0.028	0.019	38.045	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.766	-0.872	37.868	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	255	LYS	1	0.764	0.858	38.038	0.160	0.160	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.775	-0.835	32.341	-0.263	-0.263	0.000	0.000	0.000	0.000
225	A	257	CYS	0	-0.022	-0.018	37.075	0.007	0.007	0.000	0.000	0.000	0.000
226	A	258	PHE	0	0.017	-0.001	33.363	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.887	0.970	38.569	0.141	0.141	0.000	0.000	0.000	0.000
228	A	260	CYS	0	-0.095	-0.050	38.723	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	261	ALA	0	0.028	0.022	40.658	0.008	0.008	0.000	0.000	0.000	0.000
230	A	262	LEU	0	0.021	0.014	41.370	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	263	GLY	0	0.023	0.009	42.973	0.007	0.007	0.000	0.000	0.000	0.000
232	A	264	SER	0	-0.038	-0.047	42.963	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	265	SER	0	-0.020	-0.015	44.423	0.003	0.003	0.000	0.000	0.000	0.000
234	A	266	TRP	0	-0.020	-0.013	47.563	0.002	0.002	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.031	-0.002	43.715	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.021	0.014	46.570	0.003	0.003	0.000	0.000	0.000	0.000
237	A	269	SER	0	-0.021	-0.027	45.186	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	270	VAL	0	-0.009	-0.001	43.370	0.004	0.004	0.000	0.000	0.000	0.000
239	A	271	GLU	-1	-0.853	-0.946	42.216	-0.144	-0.144	0.000	0.000	0.000	0.000
240	A	272	LEU	0	0.018	0.008	38.977	0.003	0.003	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.008	-0.006	40.551	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	274	ILE	0	-0.024	-0.013	35.743	0.003	0.003	0.000	0.000	0.000	0.000
243	A	275	GLY	0	0.055	0.020	37.598	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	276	PRO	0	-0.021	0.010	37.714	0.005	0.005	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.864	-0.942	39.855	-0.132	-0.132	0.000	0.000	0.000	0.000
246	A	278	GLU	-1	-0.830	-0.905	42.374	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	279	GLY	0	0.033	0.042	40.411	0.003	0.003	0.000	0.000	0.000	0.000
248	A	280	ILE	0	-0.019	-0.012	37.236	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	281	SER	0	0.050	0.002	40.966	0.010	0.010	0.000	0.000	0.000	0.000
250	A	282	TYR	0	-0.020	-0.015	42.950	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	283	LEU	0	-0.015	-0.004	44.553	0.004	0.004	0.000	0.000	0.000	0.000
252	A	284	THR	0	-0.022	-0.027	47.639	0.000	0.000	0.000	0.000	0.000	0.000
253	A	285	ASP	-1	-0.845	-0.902	51.301	-0.087	-0.087	0.000	0.000	0.000	0.000
254	A	286	LYS	1	0.882	0.921	50.717	0.102	0.102	0.000	0.000	0.000	0.000
255	A	287	GLY	0	-0.035	-0.030	51.044	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	288	ALA	0	0.017	0.042	52.648	0.002	0.002	0.000	0.000	0.000	0.000
257	A	289	ASN	0	-0.014	-0.016	50.288	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	290	PRO	0	-0.016	-0.008	45.749	0.003	0.003	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.018	0.004	48.007	0.003	0.003	0.000	0.000	0.000	0.000
260	A	292	HIS	0	-0.045	-0.036	44.614	0.000	0.000	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.058	-0.023	43.455	0.004	0.004	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.006	0.005	41.466	0.002	0.002	0.000	0.000	0.000	0.000
263	A	295	ASP	-1	-0.818	-0.891	41.172	-0.137	-0.137	0.000	0.000	0.000	0.000
264	A	296	PHE	0	0.012	-0.021	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	297	ASN	0	-0.021	-0.011	36.874	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	298	GLN	0	0.001	0.008	39.014	0.004	0.004	0.000	0.000	0.000	0.000
267	A	299	VAL	0	-0.029	-0.009	34.581	0.004	0.004	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.016	-0.007	35.769	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	301	THR	0	-0.035	-0.029	32.429	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	302	ILE	0	0.024	0.021	30.329	0.010	0.010	0.000	0.000	0.000	0.000
271	A	303	GLN	0	0.019	0.012	30.250	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.002	-0.009	24.371	0.000	0.000	0.000	0.000	0.000	0.000
273	A	305	SER	0	-0.013	-0.010	29.377	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	306	ASN	0	0.008	-0.011	29.072	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	307	SER	0	0.029	0.025	31.873	0.002	0.002	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.840	-0.906	34.908	-0.144	-0.144	0.000	0.000	0.000	0.000
277	A	309	ASP	-1	-0.896	-0.960	36.536	-0.100	-0.100	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.846	0.932	37.008	0.079	0.079	0.000	0.000	0.000	0.000
279	A	311	ASP	-1	-0.759	-0.861	37.351	-0.126	-0.126	0.000	0.000	0.000	0.000
280	A	312	ARG	1	0.859	0.919	34.174	0.158	0.158	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.834	0.898	34.416	0.116	0.116	0.000	0.000	0.000	0.000
282	A	314	GLY	0	-0.030	-0.005	32.731	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	315	MET	0	-0.014	0.026	33.262	0.009	0.009	0.000	0.000	0.000	0.000
284	A	316	LEU	0	-0.006	-0.020	31.775	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	317	GLN	0	-0.046	-0.027	34.115	0.009	0.009	0.000	0.000	0.000	0.000
286	A	318	LEU	0	0.007	0.003	34.527	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	319	LYS	1	0.878	0.956	34.461	0.169	0.169	0.000	0.000	0.000	0.000
288	A	320	ILE	0	0.043	0.010	37.949	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	321	ALA	0	0.011	0.003	40.668	0.007	0.007	0.000	0.000	0.000	0.000
290	A	322	GLY	0	0.017	0.003	42.797	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	ALA	0	-0.017	0.002	43.909	0.005	0.005	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.035	-0.019	45.268	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	325	GLU	-1	-0.864	-0.909	44.388	-0.098	-0.098	0.000	0.000	0.000	0.000
294	A	326	PRO	0	-0.047	-0.028	39.365	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	327	LEU	0	0.063	0.050	40.363	0.002	0.002	0.000	0.000	0.000	0.000
296	A	328	THR	0	-0.006	-0.006	38.737	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	329	VAL	0	0.013	0.002	37.139	0.006	0.006	0.000	0.000	0.000	0.000
298	A	330	THR	0	0.023	-0.002	37.514	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	331	ALA	0	0.029	0.006	34.863	0.003	0.003	0.000	0.000	0.000	0.000
300	A	332	PRO	0	0.030	-0.001	36.086	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	333	SER	0	-0.002	0.003	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	334	LEU	0	0.089	0.046	26.245	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	335	THR	0	-0.006	-0.016	26.261	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.032	-0.008	28.400	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	337	ALA	0	0.069	0.036	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	338	GLU	-1	-0.828	-0.903	23.462	-0.371	-0.371	0.000	0.000	0.000	0.000
307	A	339	ASN	0	0.038	0.005	27.222	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	340	MET	0	0.010	0.016	28.661	0.001	0.001	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.017	0.009	28.003	0.005	0.005	0.000	0.000	0.000	0.000
310	A	342	ASP	-1	-0.836	-0.900	24.832	-0.384	-0.384	0.000	0.000	0.000	0.000
311	A	343	LEU	0	-0.009	0.007	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	344	ILE	0	0.038	0.015	30.665	0.004	0.004	0.000	0.000	0.000	0.000
313	A	345	ASP	-1	-0.713	-0.811	26.432	-0.324	-0.324	0.000	0.000	0.000	0.000
314	A	346	GLY	0	0.046	0.024	28.252	0.001	0.001	0.000	0.000	0.000	0.000
315	A	347	TYR	0	-0.017	-0.019	28.996	0.010	0.010	0.000	0.000	0.000	0.000
316	A	348	CYS	0	-0.050	-0.018	31.714	0.016	0.016	0.000	0.000	0.000	0.000
317	A	349	ARG	1	0.731	0.834	22.940	0.383	0.383	0.000	0.000	0.000	0.000
318	A	350	LEU	0	-0.028	-0.009	30.287	0.008	0.008	0.000	0.000	0.000	0.000
319	A	351	VAL	0	-0.067	-0.028	32.225	0.011	0.011	0.000	0.000	0.000	0.000
320	A	352	ASN	0	-0.061	-0.033	33.105	0.024	0.024	0.000	0.000	0.000	0.000
321	A	353	GLY	0	0.020	0.016	32.071	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	354	ALA	0	-0.032	-0.009	29.830	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	355	THR	0	0.041	0.010	24.241	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	356	GLN	0	-0.029	-0.010	24.481	-0.030	-0.030	0.000	0.000	0.000	0.000
325	A	357	SER	0	-0.030	-0.026	24.188	0.005	0.005	0.000	0.000	0.000	0.000
326	A	358	PHE	0	0.037	0.002	26.170	0.014	0.014	0.000	0.000	0.000	0.000
327	A	359	ILE	0	-0.059	-0.025	25.477	0.020	0.020	0.000	0.000	0.000	0.000
328	A	360	ILE	0	-0.011	-0.007	26.462	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	361	ARG	1	0.841	0.887	21.881	0.388	0.388	0.000	0.000	0.000	0.000
330	A	362	PRO	0	0.006	-0.001	23.509	0.012	0.012	0.000	0.000	0.000	0.000
331	A	363	GLN	0	-0.031	-0.003	21.804	-0.030	-0.030	0.000	0.000	0.000	0.000

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