FMO DATABASE

FMODB ID: QNY9Y

Calculation Name: 1AOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AOA

Chain ID: A

ChEMBL ID:

UniProt ID: P13797

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3098892.233576
FMO2-HF: Nuclear repulsion	3001404.539863
FMO2-HF: Total energy	-97487.693712
FMO2-MP2: Total energy	-97771.758446

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:121:TYR)

Summations of interaction energy for fragment #1(A:121:TYR)

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.
-30.009	-14.469	12.142	-7.805	-19.875	0.016

Interaction energy analysis for fragmet #1(A:121:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.007

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	123	GLU	-1	-0.918	-0.967	2.572	-7.980	-2.728	1.766	-2.705	-4.313	-0.013
4	A	124	GLU	-1	-0.844	-0.939	3.588	-1.911	-1.787	0.011	0.148	-0.283	0.000
5	A	125	GLU	-1	-0.912	-0.957	4.820	-0.767	-0.767	0.000	0.000	0.000	0.000
6	A	126	LYS	1	0.862	0.944	2.229	-5.192	-3.264	1.719	-0.948	-2.699	0.006
7	A	127	TYR	0	-0.012	-0.011	4.715	0.509	0.623	-0.001	-0.013	-0.099	0.000
8	A	128	ALA	0	-0.003	0.007	7.123	0.186	0.186	0.000	0.000	0.000	0.000
9	A	129	PHE	0	0.001	-0.021	7.584	0.107	0.107	0.000	0.000	0.000	0.000
10	A	130	VAL	0	-0.009	0.018	7.706	0.114	0.114	0.000	0.000	0.000	0.000
11	A	131	ASN	0	0.010	-0.009	10.161	0.073	0.073	0.000	0.000	0.000	0.000
12	A	132	TRP	0	0.026	0.034	12.680	0.003	0.003	0.000	0.000	0.000	0.000
13	A	133	ILE	0	0.011	-0.008	11.334	0.025	0.025	0.000	0.000	0.000	0.000
14	A	134	ASN	0	0.003	0.005	13.367	0.032	0.032	0.000	0.000	0.000	0.000
15	A	135	LYS	1	0.909	0.968	16.030	0.030	0.030	0.000	0.000	0.000	0.000
16	A	136	ALA	0	-0.015	-0.008	17.887	0.003	0.003	0.000	0.000	0.000	0.000
17	A	137	LEU	0	0.011	-0.018	17.224	0.006	0.006	0.000	0.000	0.000	0.000
18	A	138	GLU	-1	-0.946	-0.947	20.162	0.000	0.000	0.000	0.000	0.000	0.000
19	A	139	ASN	0	-0.043	-0.030	21.311	0.001	0.001	0.000	0.000	0.000	0.000
20	A	140	ASP	-1	-0.756	-0.876	22.343	0.081	0.081	0.000	0.000	0.000	0.000
21	A	141	PRO	0	-0.081	-0.062	23.846	0.004	0.004	0.000	0.000	0.000	0.000
22	A	142	ASP	-1	-0.896	-0.949	24.305	0.080	0.080	0.000	0.000	0.000	0.000
23	A	143	CYS	0	-0.025	-0.022	19.206	0.017	0.017	0.000	0.000	0.000	0.000
24	A	144	ARG	1	0.949	0.983	19.903	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	145	HIS	0	-0.095	-0.033	19.976	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	146	VAL	0	-0.033	-0.023	15.153	0.006	0.006	0.000	0.000	0.000	0.000
27	A	147	ILE	0	-0.010	0.031	15.369	0.026	0.026	0.000	0.000	0.000	0.000
28	A	148	PRO	0	-0.048	-0.036	16.329	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	149	MET	0	-0.002	0.005	11.123	0.046	0.046	0.000	0.000	0.000	0.000
30	A	150	ASN	0	0.023	-0.004	10.655	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	151	PRO	0	0.045	0.014	8.376	0.198	0.198	0.000	0.000	0.000	0.000
32	A	152	ASN	0	-0.025	-0.028	6.880	0.060	0.060	0.000	0.000	0.000	0.000
33	A	153	THR	0	-0.041	-0.009	6.437	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	154	ASP	-1	-0.909	-0.966	3.543	-0.245	0.236	0.004	-0.105	-0.380	0.000
35	A	155	ASP	-1	-0.857	-0.938	5.348	0.182	0.250	-0.001	-0.001	-0.065	0.000
36	A	156	LEU	0	0.058	0.037	5.809	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	157	PHE	0	-0.046	-0.039	2.609	-3.716	-1.156	2.672	-1.256	-3.976	0.019
38	A	158	LYS	1	0.909	0.960	8.269	-0.367	-0.367	0.000	0.000	0.000	0.000
39	A	159	ALA	0	-0.004	-0.003	11.135	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	160	VAL	0	0.020	0.013	11.541	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	161	GLY	0	-0.013	0.001	13.634	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	162	ASP	-1	-0.839	-0.933	15.437	0.181	0.181	0.000	0.000	0.000	0.000
43	A	163	GLY	0	-0.004	-0.013	17.696	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	164	ILE	0	-0.021	-0.001	19.018	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	165	VAL	0	0.065	0.032	14.384	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	166	LEU	0	0.015	0.002	13.195	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	167	CYS	0	-0.017	-0.004	17.156	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	168	LYS	1	0.840	0.922	20.048	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	169	MET	0	0.001	0.000	15.392	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	170	ILE	0	-0.018	0.002	18.739	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	171	ASN	0	-0.002	-0.002	20.553	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	172	LEU	0	-0.030	-0.008	19.998	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	173	SER	0	-0.059	-0.039	18.896	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	174	VAL	0	-0.024	-0.014	21.941	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	175	PRO	0	-0.007	0.015	24.927	0.011	0.011	0.000	0.000	0.000	0.000
56	A	176	ASP	-1	-0.925	-0.960	27.596	0.054	0.054	0.000	0.000	0.000	0.000
57	A	177	THR	0	-0.036	-0.020	23.988	0.004	0.004	0.000	0.000	0.000	0.000
58	A	178	ILE	0	-0.076	-0.051	22.470	0.007	0.007	0.000	0.000	0.000	0.000
59	A	179	ASP	-1	-0.840	-0.917	26.836	0.065	0.065	0.000	0.000	0.000	0.000
60	A	180	GLU	-1	-0.764	-0.911	27.227	0.091	0.091	0.000	0.000	0.000	0.000
61	A	181	ARG	1	0.849	0.930	29.237	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	182	ALA	0	-0.054	-0.032	28.570	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	183	ILE	0	-0.015	0.018	23.996	0.010	0.010	0.000	0.000	0.000	0.000
64	A	184	ASN	0	-0.045	-0.028	26.115	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	185	LYS	1	0.940	0.978	25.197	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	186	LYS	1	0.912	0.963	25.986	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	187	LYS	1	0.877	0.909	28.312	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	188	LEU	0	0.079	0.049	22.425	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	189	THR	0	0.041	0.032	24.993	0.003	0.003	0.000	0.000	0.000	0.000
70	A	190	PRO	0	0.063	-0.002	23.608	0.008	0.008	0.000	0.000	0.000	0.000
71	A	191	PHE	0	0.023	0.021	24.276	0.014	0.014	0.000	0.000	0.000	0.000
72	A	192	ILE	0	0.002	0.012	26.134	0.006	0.006	0.000	0.000	0.000	0.000
73	A	193	ILE	0	0.033	0.025	20.233	0.006	0.006	0.000	0.000	0.000	0.000
74	A	194	GLN	0	-0.015	-0.019	20.984	0.007	0.007	0.000	0.000	0.000	0.000
75	A	195	GLU	-1	-0.947	-0.952	22.572	0.151	0.151	0.000	0.000	0.000	0.000
76	A	196	ASN	0	0.002	-0.003	21.741	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	197	LEU	0	-0.040	-0.033	16.718	0.004	0.004	0.000	0.000	0.000	0.000
78	A	198	ASN	0	-0.003	-0.012	19.492	0.034	0.034	0.000	0.000	0.000	0.000
79	A	199	LEU	0	-0.012	0.015	21.727	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	200	ALA	0	0.017	0.016	18.190	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	201	LEU	0	-0.010	-0.012	15.541	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	202	ASN	0	-0.020	-0.020	19.068	0.002	0.002	0.000	0.000	0.000	0.000
83	A	203	SER	0	0.004	-0.007	22.192	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	204	ALA	0	0.046	0.012	17.646	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	205	SER	0	-0.054	-0.017	19.764	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	206	ALA	0	-0.026	-0.017	20.849	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	207	ILE	0	-0.005	0.021	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	208	GLY	0	0.002	-0.003	21.534	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	209	CYS	0	-0.087	-0.024	16.140	0.000	0.000	0.000	0.000	0.000	0.000
90	A	210	HIS	0	-0.031	-0.032	15.253	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	211	VAL	0	0.019	0.002	14.690	0.051	0.051	0.000	0.000	0.000	0.000
92	A	212	VAL	0	0.020	0.001	16.264	0.018	0.018	0.000	0.000	0.000	0.000
93	A	213	ASN	0	-0.082	-0.041	13.739	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	214	ILE	0	-0.018	-0.001	11.797	0.095	0.095	0.000	0.000	0.000	0.000
95	A	215	GLY	0	0.080	0.059	14.748	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	216	ALA	0	0.031	0.001	15.611	0.044	0.044	0.000	0.000	0.000	0.000
97	A	217	GLU	-1	-0.920	-0.976	16.276	0.336	0.336	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.818	-0.922	11.482	0.670	0.670	0.000	0.000	0.000	0.000
99	A	219	LEU	0	-0.016	-0.004	11.350	0.108	0.108	0.000	0.000	0.000	0.000
100	A	220	ARG	1	0.919	0.966	13.053	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	221	ALA	0	-0.070	-0.029	12.150	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	222	GLY	0	0.020	0.018	9.758	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.849	0.923	7.373	-0.633	-0.633	0.000	0.000	0.000	0.000
104	A	224	PRO	0	0.048	0.027	2.678	-2.305	-0.656	2.092	-0.894	-2.846	0.006
105	A	225	HIS	0	0.047	0.009	2.688	-6.854	-3.642	1.285	-1.363	-3.134	-0.001
106	A	226	LEU	0	-0.029	-0.002	4.321	-0.628	-0.606	0.001	-0.029	0.005	0.000
107	A	227	VAL	0	0.029	0.022	6.883	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	228	LEU	0	-0.006	-0.006	2.221	-0.981	-0.851	2.594	-0.639	-2.085	-0.001
109	A	229	GLY	0	-0.004	0.007	6.267	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	230	LEU	0	-0.010	-0.011	8.337	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	231	LEU	0	0.032	0.006	8.922	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	232	TRP	0	0.020	0.007	10.031	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	233	GLN	0	-0.009	0.007	11.615	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	234	ILE	0	0.058	0.030	14.209	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	235	ILE	0	-0.019	0.010	12.099	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	236	LYS	1	0.924	0.972	15.490	0.014	0.014	0.000	0.000	0.000	0.000
117	A	237	ILE	0	-0.019	-0.005	17.189	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	238	GLY	0	0.054	0.016	19.466	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	239	LEU	0	-0.059	-0.017	16.949	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	240	PHE	0	0.017	-0.026	20.080	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	241	ALA	0	0.029	0.035	22.993	0.002	0.002	0.000	0.000	0.000	0.000
122	A	242	ASP	-1	-0.847	-0.905	25.059	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	243	ILE	0	-0.058	-0.023	23.661	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	244	GLU	-1	-0.956	-0.971	26.439	0.021	0.021	0.000	0.000	0.000	0.000
125	A	245	LEU	0	-0.064	-0.016	29.124	0.001	0.001	0.000	0.000	0.000	0.000
126	A	246	SER	0	-0.018	-0.047	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	247	ARG	1	0.923	0.955	31.232	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	248	ASN	0	-0.040	0.005	34.752	0.001	0.001	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.899	-0.947	38.299	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.057	-0.019	34.910	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	251	LEU	0	-0.039	-0.018	35.115	0.001	0.001	0.000	0.000	0.000	0.000
132	A	260	THR	0	0.001	-0.019	41.608	0.000	0.000	0.000	0.000	0.000	0.000
133	A	261	LEU	0	0.063	0.029	39.509	0.000	0.000	0.000	0.000	0.000	0.000
134	A	262	GLU	-1	-0.790	-0.875	38.314	0.010	0.010	0.000	0.000	0.000	0.000
135	A	263	GLU	-1	-0.807	-0.926	37.406	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	264	LEU	0	-0.054	-0.024	35.466	0.000	0.000	0.000	0.000	0.000	0.000
137	A	265	MET	0	-0.019	-0.008	33.931	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	266	LYS	1	0.714	0.865	33.161	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	267	LEU	0	-0.019	-0.003	30.503	0.001	0.001	0.000	0.000	0.000	0.000
140	A	268	SER	0	-0.003	-0.007	25.901	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	269	PRO	0	0.073	0.034	23.816	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	270	GLU	-1	-0.850	-0.949	20.885	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	271	GLU	-1	-0.910	-0.942	24.224	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	272	LEU	0	-0.043	-0.021	27.469	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	273	LEU	0	0.052	0.023	22.768	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	274	LEU	0	-0.018	0.001	25.948	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	275	ARG	1	0.800	0.896	27.988	0.022	0.022	0.000	0.000	0.000	0.000
148	A	276	TRP	0	0.056	0.025	26.197	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	277	ALA	0	0.022	0.016	27.358	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	278	ASN	0	0.024	-0.015	29.505	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	279	PHE	0	0.004	0.022	32.108	0.002	0.002	0.000	0.000	0.000	0.000
152	A	280	HIS	0	-0.009	-0.015	31.646	0.004	0.004	0.000	0.000	0.000	0.000
153	A	281	LEU	0	-0.050	-0.016	29.671	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	282	GLU	-1	-0.944	-0.965	33.386	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	283	ASN	0	-0.054	-0.015	36.978	0.003	0.003	0.000	0.000	0.000	0.000
156	A	284	SER	0	-0.054	-0.024	34.959	0.000	0.000	0.000	0.000	0.000	0.000
157	A	285	GLY	0	-0.069	-0.030	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	286	TRP	0	-0.018	-0.004	30.972	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	287	GLN	0	-0.032	-0.027	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	288	LYS	1	0.939	0.963	32.354	0.049	0.049	0.000	0.000	0.000	0.000
161	A	289	ILE	0	-0.020	0.002	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	290	ASN	0	-0.023	-0.026	27.199	0.016	0.016	0.000	0.000	0.000	0.000
163	A	291	ASN	0	-0.018	-0.017	22.168	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	292	PHE	0	0.076	0.036	20.494	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	293	SER	0	0.005	-0.003	17.953	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	294	ALA	0	-0.031	-0.028	19.564	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	295	ASP	-1	-0.803	-0.914	21.919	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	296	ILE	0	-0.035	-0.004	19.560	0.008	0.008	0.000	0.000	0.000	0.000
169	A	297	LYS	1	0.910	0.977	18.615	0.300	0.300	0.000	0.000	0.000	0.000
170	A	298	ASP	-1	-0.846	-0.907	22.197	-0.172	-0.172	0.000	0.000	0.000	0.000
171	A	299	SER	0	-0.008	-0.031	23.512	0.008	0.008	0.000	0.000	0.000	0.000
172	A	300	LYS	1	0.919	0.980	25.179	0.137	0.137	0.000	0.000	0.000	0.000
173	A	301	ALA	0	0.060	0.039	26.710	0.009	0.009	0.000	0.000	0.000	0.000
174	A	302	TYR	0	0.037	-0.020	19.639	0.021	0.021	0.000	0.000	0.000	0.000
175	A	303	PHE	0	-0.009	-0.012	26.123	0.008	0.008	0.000	0.000	0.000	0.000
176	A	304	HIS	0	0.003	0.006	28.808	0.010	0.010	0.000	0.000	0.000	0.000
177	A	305	LEU	0	0.024	0.021	26.028	0.007	0.007	0.000	0.000	0.000	0.000
178	A	306	LEU	0	0.008	0.000	25.055	0.008	0.008	0.000	0.000	0.000	0.000
179	A	307	ASN	0	-0.018	-0.016	29.111	0.010	0.010	0.000	0.000	0.000	0.000
180	A	308	GLN	0	-0.093	-0.046	32.514	0.005	0.005	0.000	0.000	0.000	0.000
181	A	309	ILE	0	-0.010	-0.009	28.369	0.006	0.006	0.000	0.000	0.000	0.000
182	A	310	ALA	0	-0.025	0.013	31.798	0.003	0.003	0.000	0.000	0.000	0.000
183	A	311	PRO	0	0.055	0.030	31.940	0.004	0.004	0.000	0.000	0.000	0.000
184	A	312	LYS	1	0.901	0.933	35.142	0.054	0.054	0.000	0.000	0.000	0.000
185	A	313	GLY	0	-0.018	0.010	38.457	0.001	0.001	0.000	0.000	0.000	0.000
186	A	314	GLN	0	-0.057	-0.025	40.280	0.001	0.001	0.000	0.000	0.000	0.000
187	A	315	LYS	1	0.992	0.985	35.321	0.023	0.023	0.000	0.000	0.000	0.000
188	A	316	GLU	-1	-0.970	-0.976	38.845	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	317	GLY	0	0.007	-0.006	39.770	0.001	0.001	0.000	0.000	0.000	0.000
190	A	318	GLU	-1	-0.958	-0.962	35.654	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	319	PRO	0	0.011	-0.005	36.040	0.000	0.000	0.000	0.000	0.000	0.000
192	A	320	ARG	1	0.923	0.964	36.390	0.044	0.044	0.000	0.000	0.000	0.000
193	A	321	ILE	0	-0.012	-0.004	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	322	ASP	-1	-0.912	-0.943	34.730	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	323	ILE	0	-0.034	-0.017	30.277	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	324	ASN	0	-0.045	-0.041	31.807	0.002	0.002	0.000	0.000	0.000	0.000
197	A	325	MET	0	0.076	0.030	31.552	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	326	SER	0	-0.072	-0.022	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	327	GLY	0	0.099	0.028	29.716	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	328	PHE	0	0.005	0.002	29.885	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	329	ASN	0	-0.045	-0.050	31.248	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	330	GLU	-1	-0.858	-0.935	28.513	-0.136	-0.136	0.000	0.000	0.000	0.000
203	A	331	THR	0	-0.068	-0.011	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	332	ASP	-1	-0.903	-0.960	25.001	-0.228	-0.228	0.000	0.000	0.000	0.000
205	A	333	ASP	-1	-0.819	-0.903	23.659	-0.201	-0.201	0.000	0.000	0.000	0.000
206	A	334	LEU	0	0.010	0.000	18.386	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	335	LYS	1	0.866	0.941	22.048	0.167	0.167	0.000	0.000	0.000	0.000
208	A	336	ARG	1	0.757	0.883	24.609	0.184	0.184	0.000	0.000	0.000	0.000
209	A	337	ALA	0	0.053	0.045	20.469	0.010	0.010	0.000	0.000	0.000	0.000
210	A	338	GLU	-1	-0.842	-0.902	20.093	-0.216	-0.216	0.000	0.000	0.000	0.000
211	A	339	SER	0	0.005	-0.015	22.196	0.018	0.018	0.000	0.000	0.000	0.000
212	A	340	MET	0	-0.076	-0.016	21.278	0.016	0.016	0.000	0.000	0.000	0.000
213	A	341	LEU	0	0.040	-0.013	18.213	0.012	0.012	0.000	0.000	0.000	0.000
214	A	342	GLN	0	-0.043	-0.019	22.287	0.010	0.010	0.000	0.000	0.000	0.000
215	A	343	GLN	0	0.018	0.010	24.456	0.022	0.022	0.000	0.000	0.000	0.000
216	A	344	ALA	0	0.040	0.022	22.642	0.011	0.011	0.000	0.000	0.000	0.000
217	A	345	ASP	-1	-0.934	-0.970	22.567	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	346	LYS	1	0.872	0.963	24.058	0.096	0.096	0.000	0.000	0.000	0.000
219	A	347	LEU	0	-0.018	-0.018	26.601	0.009	0.009	0.000	0.000	0.000	0.000
220	A	348	GLY	0	0.000	0.021	24.305	0.007	0.007	0.000	0.000	0.000	0.000
221	A	349	CYS	0	-0.054	-0.032	22.173	0.002	0.002	0.000	0.000	0.000	0.000
222	A	350	ARG	1	0.850	0.923	18.238	0.178	0.178	0.000	0.000	0.000	0.000
223	A	351	GLN	0	0.006	-0.017	15.710	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	352	PHE	0	0.001	-0.011	12.742	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	353	VAL	0	-0.010	0.021	12.807	-0.101	-0.101	0.000	0.000	0.000	0.000
226	A	354	THR	0	-0.002	0.003	12.248	0.077	0.077	0.000	0.000	0.000	0.000
227	A	355	PRO	0	0.028	-0.014	14.974	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	356	ALA	0	0.033	0.015	13.623	0.017	0.017	0.000	0.000	0.000	0.000
229	A	357	ASP	-1	-0.847	-0.919	11.509	-0.893	-0.893	0.000	0.000	0.000	0.000
230	A	358	VAL	0	-0.024	0.002	14.189	0.032	0.032	0.000	0.000	0.000	0.000
231	A	359	VAL	0	0.025	0.002	17.804	0.021	0.021	0.000	0.000	0.000	0.000
232	A	360	SER	0	-0.054	-0.024	14.384	0.012	0.012	0.000	0.000	0.000	0.000
233	A	361	GLY	0	-0.038	-0.021	16.043	0.005	0.005	0.000	0.000	0.000	0.000
234	A	362	ASN	0	0.041	0.018	9.774	0.163	0.163	0.000	0.000	0.000	0.000
235	A	363	PRO	0	0.055	0.015	12.861	0.048	0.048	0.000	0.000	0.000	0.000
236	A	364	LYS	1	0.878	0.968	8.289	0.495	0.495	0.000	0.000	0.000	0.000
237	A	365	LEU	0	0.034	0.007	8.844	0.069	0.069	0.000	0.000	0.000	0.000
238	A	366	ASN	0	0.015	-0.013	13.149	0.098	0.098	0.000	0.000	0.000	0.000
239	A	367	LEU	0	-0.027	0.002	16.472	0.042	0.042	0.000	0.000	0.000	0.000
240	A	368	ALA	0	0.006	-0.007	14.959	0.037	0.037	0.000	0.000	0.000	0.000
241	A	369	PHE	0	-0.043	-0.007	16.900	0.031	0.031	0.000	0.000	0.000	0.000
242	A	370	VAL	0	0.010	-0.006	18.447	0.026	0.026	0.000	0.000	0.000	0.000
243	A	371	ALA	0	0.008	0.003	19.978	0.018	0.018	0.000	0.000	0.000	0.000
244	A	372	ASN	0	0.014	0.001	19.592	0.032	0.032	0.000	0.000	0.000	0.000
245	A	373	LEU	0	-0.063	-0.021	21.667	0.009	0.009	0.000	0.000	0.000	0.000
246	A	374	PHE	0	-0.067	-0.009	24.506	0.009	0.009	0.000	0.000	0.000	0.000
247	A	375	ASN	0	-0.069	-0.051	23.472	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:121:TYR)