FMO DATABASE

FMODB ID: K2913

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3099974.593261
FMO2-HF: Nuclear repulsion	3002485.063432
FMO2-HF: Total energy	-97489.529829
FMO2-MP2: Total energy	-97773.544363

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.
-55.61	-50.919	36.572	-16.787	-24.474	-0.055

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 : -0.062 / q_NPA : -0.067

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	-0.768	-0.863	1.546	-41.913	-47.925	25.233	-11.390	-7.832	-0.086
4	A	124	GLU	-1	-0.830	-0.910	3.425	-3.988	-3.971	0.016	0.239	-0.272	0.000
5	A	125	GLU	-1	-0.825	-0.896	4.817	-0.536	-0.536	0.000	0.000	0.000	0.000
6	A	126	LYS	1	0.832	0.921	2.215	8.364	10.355	1.512	-1.035	-2.467	0.005
7	A	127	TYR	0	-0.010	-0.010	4.915	1.178	1.268	-0.001	-0.009	-0.079	0.000
8	A	128	ALA	0	-0.001	0.002	7.240	0.609	0.609	0.000	0.000	0.000	0.000
9	A	129	PHE	0	0.007	-0.017	7.589	0.322	0.322	0.000	0.000	0.000	0.000
10	A	130	VAL	0	-0.003	0.018	7.913	0.291	0.291	0.000	0.000	0.000	0.000
11	A	131	ASN	0	-0.006	-0.010	10.400	0.326	0.326	0.000	0.000	0.000	0.000
12	A	132	TRP	0	0.041	0.044	12.884	0.103	0.103	0.000	0.000	0.000	0.000
13	A	133	ILE	0	0.011	-0.009	11.705	0.117	0.117	0.000	0.000	0.000	0.000
14	A	134	ASN	0	-0.003	0.003	13.627	0.161	0.161	0.000	0.000	0.000	0.000
15	A	135	LYS	1	0.827	0.903	16.279	0.383	0.383	0.000	0.000	0.000	0.000
16	A	136	ALA	0	0.001	0.001	18.131	0.049	0.049	0.000	0.000	0.000	0.000
17	A	137	LEU	0	0.007	-0.014	17.556	0.049	0.049	0.000	0.000	0.000	0.000
18	A	138	GLU	-1	-0.853	-0.887	20.441	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	139	ASN	0	-0.071	-0.046	21.570	0.021	0.021	0.000	0.000	0.000	0.000
20	A	140	ASP	-1	-0.736	-0.868	22.558	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	141	PRO	0	-0.089	-0.064	24.135	0.000	0.000	0.000	0.000	0.000	0.000
22	A	142	ASP	-1	-0.864	-0.905	24.516	0.053	0.053	0.000	0.000	0.000	0.000
23	A	143	CYS	0	-0.004	-0.007	19.516	0.037	0.037	0.000	0.000	0.000	0.000
24	A	144	ARG	1	0.951	0.984	20.192	0.054	0.054	0.000	0.000	0.000	0.000
25	A	145	HIS	0	-0.095	-0.039	20.106	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	146	VAL	0	-0.030	-0.019	15.260	0.027	0.027	0.000	0.000	0.000	0.000
27	A	147	ILE	0	-0.011	0.031	15.640	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	148	PRO	0	-0.059	-0.040	16.560	0.016	0.016	0.000	0.000	0.000	0.000
29	A	149	MET	0	0.001	0.007	11.411	0.080	0.080	0.000	0.000	0.000	0.000
30	A	150	ASN	0	0.020	-0.009	10.806	-0.365	-0.365	0.000	0.000	0.000	0.000
31	A	151	PRO	0	0.043	0.011	8.552	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	152	ASN	0	-0.047	-0.038	6.992	-0.980	-0.980	0.000	0.000	0.000	0.000
33	A	153	THR	0	-0.052	-0.013	6.335	-0.256	-0.256	0.000	0.000	0.000	0.000
34	A	154	ASP	-1	-0.817	-0.919	4.536	0.771	1.051	-0.001	-0.016	-0.263	0.000
35	A	155	ASP	-1	-0.835	-0.917	5.712	-0.028	0.035	-0.001	0.000	-0.061	0.000
36	A	156	LEU	0	0.054	0.038	6.566	0.133	0.133	0.000	0.000	0.000	0.000
37	A	157	PHE	0	-0.022	-0.033	2.788	-3.291	-0.636	2.109	-1.091	-3.673	0.016
38	A	158	LYS	1	0.799	0.899	8.616	-1.090	-1.090	0.000	0.000	0.000	0.000
39	A	159	ALA	0	0.002	-0.001	11.563	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	160	VAL	0	0.012	0.007	11.352	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	161	GLY	0	-0.004	0.004	13.937	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	162	ASP	-1	-0.816	-0.913	15.617	0.251	0.251	0.000	0.000	0.000	0.000
43	A	163	GLY	0	-0.002	-0.012	17.681	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	164	ILE	0	-0.025	-0.004	18.996	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	165	VAL	0	0.055	0.025	14.831	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	166	LEU	0	0.009	0.003	13.114	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	167	CYS	0	-0.028	-0.013	17.134	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	168	LYS	1	0.792	0.857	20.287	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	169	MET	0	-0.011	-0.003	15.436	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	170	ILE	0	-0.015	-0.001	18.404	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	171	ASN	0	0.008	0.005	20.525	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	172	LEU	0	-0.034	-0.013	20.103	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	173	SER	0	-0.061	-0.044	18.896	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	174	VAL	0	-0.033	-0.021	21.988	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	175	PRO	0	0.005	0.015	24.898	0.023	0.023	0.000	0.000	0.000	0.000
56	A	176	ASP	-1	-0.943	-0.966	27.579	0.015	0.015	0.000	0.000	0.000	0.000
57	A	177	THR	0	-0.026	-0.011	23.968	0.017	0.017	0.000	0.000	0.000	0.000
58	A	178	ILE	0	-0.075	-0.048	22.304	0.021	0.021	0.000	0.000	0.000	0.000
59	A	179	ASP	-1	-0.772	-0.873	26.803	0.051	0.051	0.000	0.000	0.000	0.000
60	A	180	GLU	-1	-0.706	-0.852	26.506	0.062	0.062	0.000	0.000	0.000	0.000
61	A	181	ARG	1	0.782	0.889	29.248	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	182	ALA	0	-0.065	-0.040	28.628	0.006	0.006	0.000	0.000	0.000	0.000
63	A	183	ILE	0	-0.004	0.022	23.981	0.023	0.023	0.000	0.000	0.000	0.000
64	A	184	ASN	0	-0.051	-0.035	26.085	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	185	LYS	1	0.884	0.930	25.502	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	186	LYS	1	0.927	0.961	26.387	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	187	LYS	1	0.886	0.920	28.848	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	188	LEU	0	0.076	0.051	22.909	0.003	0.003	0.000	0.000	0.000	0.000
69	A	189	THR	0	0.023	0.018	25.317	0.019	0.019	0.000	0.000	0.000	0.000
70	A	190	PRO	0	0.068	0.005	23.576	0.006	0.006	0.000	0.000	0.000	0.000
71	A	191	PHE	0	0.015	0.016	24.176	0.021	0.021	0.000	0.000	0.000	0.000
72	A	192	ILE	0	0.007	0.012	26.156	0.005	0.005	0.000	0.000	0.000	0.000
73	A	193	ILE	0	0.036	0.026	20.227	0.001	0.001	0.000	0.000	0.000	0.000
74	A	194	GLN	0	-0.019	-0.014	21.048	0.008	0.008	0.000	0.000	0.000	0.000
75	A	195	GLU	-1	-0.929	-0.943	22.546	0.270	0.270	0.000	0.000	0.000	0.000
76	A	196	ASN	0	-0.008	-0.008	21.821	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	197	LEU	0	-0.044	-0.030	16.541	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	198	ASN	0	0.008	-0.004	19.450	0.049	0.049	0.000	0.000	0.000	0.000
79	A	199	LEU	0	0.001	0.022	21.683	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	200	ALA	0	0.028	0.024	18.198	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	201	LEU	0	-0.019	-0.016	15.458	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	202	ASN	0	-0.058	-0.046	19.019	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	203	SER	0	0.011	-0.005	22.108	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	204	ALA	0	0.042	0.012	17.570	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	205	SER	0	-0.045	-0.013	19.718	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	206	ALA	0	-0.030	-0.017	20.794	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	207	ILE	0	-0.007	0.017	19.851	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	208	GLY	0	0.000	-0.001	21.483	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	209	CYS	0	-0.088	-0.024	16.077	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	210	HIS	0	-0.030	-0.029	15.763	0.004	0.004	0.000	0.000	0.000	0.000
91	A	211	VAL	0	0.018	-0.009	14.312	0.075	0.075	0.000	0.000	0.000	0.000
92	A	212	VAL	0	0.016	0.005	16.203	0.039	0.039	0.000	0.000	0.000	0.000
93	A	213	ASN	0	-0.083	-0.037	13.747	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	214	ILE	0	-0.033	-0.012	11.792	0.162	0.162	0.000	0.000	0.000	0.000
95	A	215	GLY	0	0.071	0.048	14.675	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	216	ALA	0	0.041	0.009	15.559	0.089	0.089	0.000	0.000	0.000	0.000
97	A	217	GLU	-1	-0.805	-0.904	16.242	0.663	0.663	0.000	0.000	0.000	0.000
98	A	218	ASP	-1	-0.801	-0.888	11.429	1.331	1.331	0.000	0.000	0.000	0.000
99	A	219	LEU	0	-0.010	-0.001	11.318	0.225	0.225	0.000	0.000	0.000	0.000
100	A	220	ARG	1	0.813	0.898	13.042	-0.571	-0.571	0.000	0.000	0.000	0.000
101	A	221	ALA	0	-0.063	-0.026	11.972	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	222	GLY	0	0.021	0.018	9.721	0.177	0.177	0.000	0.000	0.000	0.000
103	A	223	LYS	1	0.837	0.897	7.149	-1.137	-1.137	0.000	0.000	0.000	0.000
104	A	224	PRO	0	0.030	0.024	2.507	-2.838	-1.365	3.272	-1.137	-3.608	0.008
105	A	225	HIS	0	0.047	0.010	2.634	-9.432	-5.833	2.411	-1.735	-4.274	0.002
106	A	226	LEU	0	-0.033	-0.007	4.256	-0.885	-0.857	0.002	-0.032	0.002	0.000
107	A	227	VAL	0	0.035	0.026	6.852	-0.441	-0.441	0.000	0.000	0.000	0.000
108	A	228	LEU	0	-0.014	-0.005	2.308	-1.448	-0.941	2.020	-0.581	-1.947	0.000
109	A	229	GLY	0	0.003	0.008	6.235	-0.356	-0.356	0.000	0.000	0.000	0.000
110	A	230	LEU	0	-0.008	-0.013	8.285	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	231	LEU	0	0.025	0.005	8.783	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	232	TRP	0	0.017	0.006	9.889	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	233	GLN	0	-0.007	0.003	11.587	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	234	ILE	0	0.063	0.033	14.170	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	235	ILE	0	-0.022	0.014	12.166	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	236	LYS	1	0.826	0.924	15.465	0.131	0.131	0.000	0.000	0.000	0.000
117	A	237	ILE	0	-0.023	-0.007	17.163	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	238	GLY	0	0.060	0.021	19.441	0.006	0.006	0.000	0.000	0.000	0.000
119	A	239	LEU	0	-0.071	-0.019	16.988	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	240	PHE	0	0.013	-0.013	19.837	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	241	ALA	0	0.025	0.028	22.969	0.012	0.012	0.000	0.000	0.000	0.000
122	A	242	ASP	-1	-0.866	-0.926	25.071	-0.157	-0.157	0.000	0.000	0.000	0.000
123	A	243	ILE	0	-0.065	-0.032	23.735	0.004	0.004	0.000	0.000	0.000	0.000
124	A	244	GLU	-1	-0.879	-0.932	26.591	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	245	LEU	0	-0.077	-0.020	29.021	0.008	0.008	0.000	0.000	0.000	0.000
126	A	246	SER	0	-0.011	-0.047	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	247	ARG	1	0.873	0.928	30.943	0.071	0.071	0.000	0.000	0.000	0.000
128	A	248	ASN	0	-0.045	0.002	34.790	0.002	0.002	0.000	0.000	0.000	0.000
129	A	249	GLU	-1	-0.903	-0.953	38.335	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	250	ALA	0	-0.064	-0.018	35.040	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	251	LEU	0	-0.028	-0.014	35.163	0.002	0.002	0.000	0.000	0.000	0.000
132	A	260	THR	0	-0.027	-0.031	41.532	0.001	0.001	0.000	0.000	0.000	0.000
133	A	261	LEU	0	0.064	0.027	39.490	0.000	0.000	0.000	0.000	0.000	0.000
134	A	262	GLU	-1	-0.782	-0.878	38.286	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	263	GLU	-1	-0.779	-0.896	37.492	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	264	LEU	0	-0.054	-0.019	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	265	MET	0	-0.015	-0.006	33.904	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	266	LYS	1	0.704	0.854	33.128	0.029	0.029	0.000	0.000	0.000	0.000
139	A	267	LEU	0	-0.038	0.001	30.239	0.004	0.004	0.000	0.000	0.000	0.000
140	A	268	SER	0	-0.004	-0.031	25.828	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	269	PRO	0	0.073	0.024	23.815	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	270	GLU	-1	-0.789	-0.911	20.564	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	271	GLU	-1	-0.876	-0.905	24.240	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	272	LEU	0	-0.029	-0.023	27.482	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	273	LEU	0	0.036	0.029	22.795	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	274	LEU	0	-0.011	-0.004	25.806	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	275	ARG	1	0.787	0.884	27.998	0.100	0.100	0.000	0.000	0.000	0.000
148	A	276	TRP	0	0.069	0.027	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	277	ALA	0	0.017	0.015	27.384	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	278	ASN	0	0.027	-0.008	29.530	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	279	PHE	0	0.019	0.028	32.128	0.006	0.006	0.000	0.000	0.000	0.000
152	A	280	HIS	0	-0.001	-0.003	31.778	0.013	0.013	0.000	0.000	0.000	0.000
153	A	281	LEU	0	-0.027	-0.006	29.485	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	282	GLU	-1	-0.837	-0.904	33.409	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	283	ASN	0	-0.106	-0.052	36.946	0.012	0.012	0.000	0.000	0.000	0.000
156	A	284	SER	0	-0.032	-0.022	35.018	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	285	GLY	0	-0.062	-0.025	37.481	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	286	TRP	0	-0.012	-0.002	31.048	0.001	0.001	0.000	0.000	0.000	0.000
159	A	287	GLN	0	-0.028	-0.027	33.428	0.001	0.001	0.000	0.000	0.000	0.000
160	A	288	LYS	1	0.827	0.905	32.339	0.143	0.143	0.000	0.000	0.000	0.000
161	A	289	ILE	0	-0.028	-0.010	25.710	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	290	ASN	0	-0.064	-0.042	27.169	0.035	0.035	0.000	0.000	0.000	0.000
163	A	291	ASN	0	-0.032	-0.027	22.176	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	292	PHE	0	0.071	0.030	20.518	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	293	SER	0	0.026	0.003	18.007	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	294	ALA	0	-0.034	-0.023	19.558	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	295	ASP	-1	-0.764	-0.887	21.906	-0.293	-0.293	0.000	0.000	0.000	0.000
168	A	296	ILE	0	-0.021	0.002	19.416	0.014	0.014	0.000	0.000	0.000	0.000
169	A	297	LYS	1	0.834	0.935	18.048	0.654	0.654	0.000	0.000	0.000	0.000
170	A	298	ASP	-1	-0.749	-0.860	22.203	-0.420	-0.420	0.000	0.000	0.000	0.000
171	A	299	SER	0	-0.012	-0.015	23.268	0.003	0.003	0.000	0.000	0.000	0.000
172	A	300	LYS	1	0.851	0.937	25.198	0.359	0.359	0.000	0.000	0.000	0.000
173	A	301	ALA	0	0.036	0.026	26.712	0.019	0.019	0.000	0.000	0.000	0.000
174	A	302	TYR	0	0.031	-0.032	19.531	0.045	0.045	0.000	0.000	0.000	0.000
175	A	303	PHE	0	-0.008	-0.009	26.150	0.009	0.009	0.000	0.000	0.000	0.000
176	A	304	HIS	0	0.010	0.009	28.837	0.016	0.016	0.000	0.000	0.000	0.000
177	A	305	LEU	0	0.008	0.016	26.052	0.017	0.017	0.000	0.000	0.000	0.000
178	A	306	LEU	0	0.014	0.008	25.196	0.017	0.017	0.000	0.000	0.000	0.000
179	A	307	ASN	0	-0.036	-0.025	29.149	0.015	0.015	0.000	0.000	0.000	0.000
180	A	308	GLN	0	-0.050	-0.031	32.549	0.013	0.013	0.000	0.000	0.000	0.000
181	A	309	ILE	0	-0.009	0.001	28.320	0.016	0.016	0.000	0.000	0.000	0.000
182	A	310	ALA	0	-0.018	0.017	31.838	0.004	0.004	0.000	0.000	0.000	0.000
183	A	311	PRO	0	0.078	0.052	32.067	0.014	0.014	0.000	0.000	0.000	0.000
184	A	312	LYS	1	0.825	0.883	35.226	0.205	0.205	0.000	0.000	0.000	0.000
185	A	313	GLY	0	-0.025	0.006	38.584	0.007	0.007	0.000	0.000	0.000	0.000
186	A	314	GLN	0	-0.063	-0.027	40.406	0.005	0.005	0.000	0.000	0.000	0.000
187	A	315	LYS	1	0.928	0.942	35.890	0.134	0.134	0.000	0.000	0.000	0.000
188	A	316	GLU	-1	-0.899	-0.934	38.759	-0.112	-0.112	0.000	0.000	0.000	0.000
189	A	317	GLY	0	0.010	-0.006	39.948	0.006	0.006	0.000	0.000	0.000	0.000
190	A	318	GLU	-1	-0.927	-0.945	35.613	-0.181	-0.181	0.000	0.000	0.000	0.000
191	A	319	PRO	0	0.001	-0.017	36.386	0.003	0.003	0.000	0.000	0.000	0.000
192	A	320	ARG	1	0.826	0.886	36.518	0.171	0.171	0.000	0.000	0.000	0.000
193	A	321	ILE	0	-0.006	0.001	31.599	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	322	ASP	-1	-0.813	-0.855	34.810	-0.200	-0.200	0.000	0.000	0.000	0.000
195	A	323	ILE	0	-0.012	-0.014	30.191	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	324	ASN	0	-0.004	0.007	31.775	0.026	0.026	0.000	0.000	0.000	0.000
197	A	325	MET	0	0.068	0.028	31.546	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	326	SER	0	-0.077	-0.041	33.508	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	327	GLY	0	0.079	0.022	29.658	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	328	PHE	0	-0.001	0.002	29.806	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	329	ASN	0	-0.035	-0.042	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	330	GLU	-1	-0.838	-0.922	28.339	-0.402	-0.402	0.000	0.000	0.000	0.000
203	A	331	THR	0	-0.075	-0.018	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	332	ASP	-1	-0.890	-0.945	24.626	-0.582	-0.582	0.000	0.000	0.000	0.000
205	A	333	ASP	-1	-0.799	-0.908	23.890	-0.481	-0.481	0.000	0.000	0.000	0.000
206	A	334	LEU	0	0.009	0.002	18.009	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	335	LYS	1	0.847	0.925	21.938	0.429	0.429	0.000	0.000	0.000	0.000
208	A	336	ARG	1	0.727	0.858	24.495	0.460	0.460	0.000	0.000	0.000	0.000
209	A	337	ALA	0	0.045	0.038	20.391	0.017	0.017	0.000	0.000	0.000	0.000
210	A	338	GLU	-1	-0.814	-0.877	19.905	-0.787	-0.787	0.000	0.000	0.000	0.000
211	A	339	SER	0	-0.017	-0.018	22.141	0.037	0.037	0.000	0.000	0.000	0.000
212	A	340	MET	0	-0.068	-0.019	21.378	0.030	0.030	0.000	0.000	0.000	0.000
213	A	341	LEU	0	0.035	-0.008	18.104	0.023	0.023	0.000	0.000	0.000	0.000
214	A	342	GLN	0	-0.040	-0.014	22.294	0.034	0.034	0.000	0.000	0.000	0.000
215	A	343	GLN	0	0.041	0.012	24.474	0.058	0.058	0.000	0.000	0.000	0.000
216	A	344	ALA	0	0.034	0.019	22.687	0.029	0.029	0.000	0.000	0.000	0.000
217	A	345	ASP	-1	-0.877	-0.953	22.208	-0.545	-0.545	0.000	0.000	0.000	0.000
218	A	346	LYS	1	0.776	0.919	24.142	0.331	0.331	0.000	0.000	0.000	0.000
219	A	347	LEU	0	-0.024	-0.021	26.807	0.026	0.026	0.000	0.000	0.000	0.000
220	A	348	GLY	0	-0.001	0.019	24.439	0.018	0.018	0.000	0.000	0.000	0.000
221	A	349	CYS	0	-0.063	-0.036	22.303	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	350	ARG	1	0.816	0.900	18.085	0.727	0.727	0.000	0.000	0.000	0.000
223	A	351	GLN	0	0.009	-0.021	15.659	-0.130	-0.130	0.000	0.000	0.000	0.000
224	A	352	PHE	0	-0.005	-0.010	12.851	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	353	VAL	0	-0.030	0.004	12.846	-0.204	-0.204	0.000	0.000	0.000	0.000
226	A	354	THR	0	-0.018	-0.032	12.113	0.119	0.119	0.000	0.000	0.000	0.000
227	A	355	PRO	0	0.047	-0.003	14.940	0.013	0.013	0.000	0.000	0.000	0.000
228	A	356	ALA	0	0.027	0.012	13.490	0.083	0.083	0.000	0.000	0.000	0.000
229	A	357	ASP	-1	-0.829	-0.877	11.238	-2.054	-2.054	0.000	0.000	0.000	0.000
230	A	358	VAL	0	-0.005	0.016	14.203	0.119	0.119	0.000	0.000	0.000	0.000
231	A	359	VAL	0	0.048	0.019	17.820	0.076	0.076	0.000	0.000	0.000	0.000
232	A	360	SER	0	-0.052	-0.030	14.402	0.081	0.081	0.000	0.000	0.000	0.000
233	A	361	GLY	0	-0.023	-0.014	16.051	0.046	0.046	0.000	0.000	0.000	0.000
234	A	362	ASN	0	0.034	0.026	9.864	0.313	0.313	0.000	0.000	0.000	0.000
235	A	363	PRO	0	0.062	0.015	12.907	0.045	0.045	0.000	0.000	0.000	0.000
236	A	364	LYS	1	0.791	0.906	8.055	0.846	0.846	0.000	0.000	0.000	0.000
237	A	365	LEU	0	0.035	0.004	8.803	0.099	0.099	0.000	0.000	0.000	0.000
238	A	366	ASN	0	0.016	-0.008	13.174	0.121	0.121	0.000	0.000	0.000	0.000
239	A	367	LEU	0	-0.029	0.001	16.487	0.072	0.072	0.000	0.000	0.000	0.000
240	A	368	ALA	0	0.012	-0.006	14.954	0.066	0.066	0.000	0.000	0.000	0.000
241	A	369	PHE	0	-0.026	-0.003	16.935	0.047	0.047	0.000	0.000	0.000	0.000
242	A	370	VAL	0	0.007	-0.009	18.485	0.050	0.050	0.000	0.000	0.000	0.000
243	A	371	ALA	0	0.026	0.007	20.017	0.038	0.038	0.000	0.000	0.000	0.000
244	A	372	ASN	0	-0.005	-0.004	19.647	0.046	0.046	0.000	0.000	0.000	0.000
245	A	373	LEU	0	-0.051	-0.016	21.711	0.017	0.017	0.000	0.000	0.000	0.000
246	A	374	PHE	0	-0.060	-0.014	24.552	0.027	0.027	0.000	0.000	0.000	0.000
247	A	375	ASN	0	-0.043	-0.023	23.259	0.004	0.004	0.000	0.000	0.000	0.000

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