FMO DATABASE

FMODB ID: G61K1

Calculation Name: 3STO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3STO

Chain ID: A

ChEMBL ID:

UniProt ID: Q26502

Base Structure: X-ray

Registration Date: 2023-09-20

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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6332651.057826
FMO2-HF: Nuclear repulsion	6185045.775288
FMO2-HF: Total energy	-147605.282538
FMO2-MP2: Total energy	-148037.519713

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-6.228	-0.677	3.515	-2.631	-6.434	-0.013

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.005

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	18	SER	0	0.027	-0.008	2.494	-4.183	-1.948	1.411	-1.476	-2.169	-0.009
4	A	19	HIS	0	0.109	0.054	5.026	-0.178	-0.008	-0.001	-0.009	-0.159	0.000
5	A	20	LYS	1	0.896	0.959	2.481	-1.136	-0.201	1.074	-0.398	-1.611	-0.001
6	A	21	ALA	0	-0.006	0.001	2.392	-1.824	-0.131	1.013	-0.712	-1.994	-0.003
7	A	22	PHE	0	-0.028	-0.014	3.717	0.386	0.647	0.020	-0.017	-0.264	0.000
8	A	23	THR	0	0.006	-0.010	5.895	0.278	0.278	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.008	0.005	4.530	-0.204	-0.066	-0.001	-0.005	-0.132	0.000
10	A	25	ALA	0	-0.018	0.003	6.469	0.232	0.232	0.000	0.000	0.000	0.000
11	A	26	TYR	0	0.001	-0.041	8.738	0.170	0.170	0.000	0.000	0.000	0.000
12	A	27	LEU	0	-0.007	-0.007	8.893	0.114	0.114	0.000	0.000	0.000	0.000
13	A	28	SER	0	0.012	-0.008	9.588	0.095	0.095	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.051	-0.008	12.079	0.073	0.073	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.018	-0.005	14.378	0.054	0.054	0.000	0.000	0.000	0.000
16	A	31	THR	0	-0.053	-0.034	14.690	0.052	0.052	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.014	0.001	17.030	0.034	0.034	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.905	-0.942	18.750	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.015	0.009	19.991	0.020	0.020	0.000	0.000	0.000	0.000
20	A	35	GLY	0	-0.038	-0.013	22.579	0.011	0.011	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.027	-0.022	23.515	0.011	0.011	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.898	-0.930	24.907	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	38	ASN	0	-0.042	-0.040	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	39	PHE	0	0.023	0.008	16.086	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.006	0.000	19.545	0.008	0.008	0.000	0.000	0.000	0.000
26	A	41	THR	0	0.008	0.035	14.593	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	42	CYS	0	0.021	0.015	15.306	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	43	PRO	0	0.025	0.017	10.731	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	44	LEU	0	0.028	-0.004	9.994	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	45	GLY	0	0.078	0.048	13.192	0.016	0.016	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.022	0.003	14.136	0.015	0.015	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.019	-0.022	9.571	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	48	PHE	0	0.030	-0.015	13.442	0.008	0.008	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.040	0.034	16.354	0.035	0.035	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.003	-0.007	14.359	0.018	0.018	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.014	-0.031	15.734	0.010	0.010	0.000	0.000	0.000	0.000
37	A	52	ILE	0	0.045	0.041	16.357	0.025	0.025	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.010	0.006	19.895	0.025	0.025	0.000	0.000	0.000	0.000
39	A	54	LEU	0	-0.028	-0.006	15.252	0.014	0.014	0.000	0.000	0.000	0.000
40	A	55	GLY	0	-0.024	-0.018	19.002	0.019	0.019	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.032	-0.023	19.588	0.031	0.031	0.000	0.000	0.000	0.000
42	A	57	GLY	0	-0.033	-0.024	22.310	0.018	0.018	0.000	0.000	0.000	0.000
43	A	58	GLY	0	0.020	0.007	24.037	0.006	0.006	0.000	0.000	0.000	0.000
44	A	59	ALA	0	-0.022	-0.008	20.883	0.004	0.004	0.000	0.000	0.000	0.000
45	A	60	GLN	0	-0.001	-0.005	22.150	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.036	0.014	23.395	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.904	0.938	20.967	0.208	0.208	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.077	0.046	19.976	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.044	0.024	19.166	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	65	TYR	0	-0.068	-0.036	15.523	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	66	GLN	0	0.017	0.013	15.271	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	67	ILE	0	0.037	0.033	14.266	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.041	0.019	12.808	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.886	0.954	10.303	0.476	0.476	0.000	0.000	0.000	0.000
55	A	70	THR	0	0.025	0.024	9.431	-0.195	-0.195	0.000	0.000	0.000	0.000
56	A	71	MET	0	0.001	0.024	9.125	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.856	0.907	4.072	1.207	1.326	-0.001	-0.014	-0.105	0.000
58	A	73	LEU	0	-0.032	0.008	6.579	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.869	0.922	5.582	0.945	0.945	0.000	0.000	0.000	0.000
60	A	75	SER	0	0.019	0.073	10.318	0.037	0.037	0.000	0.000	0.000	0.000
61	A	76	THR	0	-0.001	0.009	11.824	0.007	0.007	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.075	-0.104	10.642	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	78	SER	0	-0.025	-0.035	11.709	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	79	SER	0	0.000	0.018	15.087	0.022	0.022	0.000	0.000	0.000	0.000
65	A	80	TRP	0	0.058	0.037	16.666	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.037	-0.023	17.203	0.056	0.056	0.000	0.000	0.000	0.000
67	A	82	SER	0	0.029	0.022	18.884	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	83	SER	0	0.049	0.010	20.505	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.897	-0.940	16.676	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.009	-0.020	15.579	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	86	GLN	0	-0.041	-0.012	16.178	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	87	GLN	0	0.008	0.008	18.442	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.704	-0.861	10.717	-0.378	-0.378	0.000	0.000	0.000	0.000
74	A	89	MET	0	-0.043	0.002	13.259	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.991	0.990	14.873	0.078	0.078	0.000	0.000	0.000	0.000
76	A	91	SER	0	-0.038	-0.019	15.914	0.016	0.016	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.009	0.004	9.573	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.067	-0.017	13.355	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	94	GLN	0	0.030	0.005	15.280	0.015	0.015	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.929	-0.933	13.829	0.128	0.128	0.000	0.000	0.000	0.000
81	A	96	LEU	0	-0.057	-0.047	10.134	0.011	0.011	0.000	0.000	0.000	0.000
82	A	97	ASN	0	0.020	0.010	14.479	0.004	0.004	0.000	0.000	0.000	0.000
83	A	98	ASN	0	0.011	0.001	17.918	0.006	0.006	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.036	-0.008	15.605	0.015	0.015	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.001	-0.006	14.830	0.011	0.011	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.016	0.007	18.425	0.014	0.014	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.058	-0.030	20.464	0.013	0.013	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.837	-0.892	20.034	0.062	0.062	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.905	0.952	23.145	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.050	-0.042	26.790	0.008	0.008	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.019	0.005	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.033	-0.013	32.023	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	108	ASN	0	-0.016	-0.029	34.260	0.002	0.002	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.811	-0.885	36.309	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.773	0.849	35.478	0.012	0.012	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.956	-0.955	31.796	0.007	0.007	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.898	-0.949	29.828	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	113	ASN	0	0.019	0.001	25.095	0.017	0.017	0.000	0.000	0.000	0.000
99	A	114	VAL	0	-0.038	-0.008	21.993	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.016	-0.014	18.876	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.869	0.917	22.175	0.082	0.082	0.000	0.000	0.000	0.000
102	A	117	ILE	0	-0.007	0.007	18.251	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	118	SER	0	0.030	0.016	21.748	0.011	0.011	0.000	0.000	0.000	0.000
104	A	119	THR	0	-0.041	-0.038	21.025	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.043	0.044	23.724	0.013	0.013	0.000	0.000	0.000	0.000
106	A	121	ILE	0	-0.045	-0.041	24.504	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.045	0.009	27.587	0.013	0.013	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.013	-0.012	30.429	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-0.761	-0.885	32.725	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.866	0.914	36.188	0.073	0.073	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.046	-0.026	38.771	0.005	0.005	0.000	0.000	0.000	0.000
112	A	127	TYR	0	-0.056	-0.017	34.870	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.956	-0.969	37.183	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	129	VAL	0	0.003	-0.006	32.378	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.825	-0.913	31.680	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.846	0.887	33.024	0.050	0.050	0.000	0.000	0.000	0.000
117	A	132	ARG	1	0.843	0.911	29.699	0.086	0.086	0.000	0.000	0.000	0.000
118	A	133	PHE	0	0.039	0.036	25.428	0.000	0.000	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.022	-0.009	29.063	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.868	-0.904	31.351	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.053	-0.032	25.432	0.004	0.004	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.000	-0.007	24.990	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.010	0.030	27.399	0.000	0.000	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.108	-0.064	28.088	0.007	0.007	0.000	0.000	0.000	0.000
125	A	140	ASP	-1	-0.894	-0.954	22.399	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	141	SER	0	-0.041	-0.022	24.159	0.004	0.004	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.828	-0.917	21.316	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	143	GLY	0	-0.039	-0.012	24.010	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	144	GLU	-1	-0.869	-0.935	25.017	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.060	-0.027	28.457	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.882	0.941	30.290	0.089	0.089	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.007	-0.005	33.217	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.004	-0.004	35.206	0.005	0.005	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.818	-0.891	37.307	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	150	PHE	0	-0.050	-0.031	32.530	0.000	0.000	0.000	0.000	0.000	0.000
136	A	151	SER	0	-0.038	-0.027	38.375	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	ASN	0	0.006	0.012	41.877	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.889	0.910	37.443	0.094	0.094	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.052	-0.021	40.020	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	155	SER	0	0.015	-0.005	41.169	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.025	0.027	37.043	0.000	0.000	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.016	-0.019	36.383	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	158	VAL	0	-0.053	-0.014	36.574	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.813	-0.894	36.405	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	160	ILE	0	-0.013	-0.001	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.023	-0.022	32.986	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	162	ASP	-1	-0.883	-0.943	34.350	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	163	TRP	0	-0.042	-0.013	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.004	-0.015	28.832	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.949	-0.975	30.701	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	166	GLN	0	-0.004	-0.005	32.567	0.003	0.003	0.000	0.000	0.000	0.000
152	A	167	GLN	0	-0.016	0.004	27.663	0.003	0.003	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.063	-0.021	28.461	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.026	-0.031	29.476	0.004	0.004	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.049	0.043	32.441	0.005	0.005	0.000	0.000	0.000	0.000
156	A	171	LEU	0	-0.116	-0.057	29.259	0.000	0.000	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.035	0.030	28.357	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	181	PRO	0	0.003	0.000	34.080	0.003	0.003	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.840	-0.924	37.143	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	183	ASP	-1	-0.946	-0.959	38.181	-0.095	-0.095	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.084	-0.036	32.639	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.012	0.013	32.155	0.006	0.006	0.000	0.000	0.000	0.000
163	A	186	MET	0	-0.008	-0.025	26.544	0.004	0.004	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.005	0.011	28.051	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.038	-0.009	22.139	0.004	0.004	0.000	0.000	0.000	0.000
166	A	189	VAL	0	0.030	0.018	25.090	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.021	-0.014	19.599	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	191	VAL	0	0.040	0.014	22.532	0.001	0.001	0.000	0.000	0.000	0.000
169	A	192	PHE	0	0.015	0.001	16.917	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	193	TYR	0	0.009	0.001	21.286	0.007	0.007	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.040	0.015	19.876	0.004	0.004	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.943	0.973	22.853	0.048	0.048	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.776	-0.872	25.102	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	PHE	0	-0.016	0.001	26.915	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.054	-0.025	24.455	0.003	0.003	0.000	0.000	0.000	0.000
176	A	199	GLN	0	0.006	0.009	27.030	0.001	0.001	0.000	0.000	0.000	0.000
177	A	200	SER	0	-0.013	-0.001	28.930	0.003	0.003	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.002	0.013	31.136	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	202	PHE	0	-0.026	-0.002	29.355	0.003	0.003	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.793	-0.915	34.396	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	204	PRO	0	0.018	0.008	38.179	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	205	HIS	1	0.840	0.926	39.291	0.011	0.011	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.005	0.008	38.581	0.001	0.001	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.077	-0.052	36.848	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	ARG	1	0.816	0.913	38.521	0.026	0.026	0.000	0.000	0.000	0.000
186	A	209	LYS	1	0.831	0.887	38.741	0.037	0.037	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.807	-0.897	36.541	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.883	-0.946	37.710	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	212	PHE	0	-0.059	-0.027	28.454	0.000	0.000	0.000	0.000	0.000	0.000
190	A	213	TYR	0	0.002	-0.022	32.032	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.016	-0.013	30.965	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.019	-0.034	31.181	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	216	PRO	0	-0.035	-0.022	33.608	0.004	0.004	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.896	-0.929	36.541	-0.073	-0.073	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.895	0.965	32.111	0.089	0.089	0.000	0.000	0.000	0.000
196	A	219	GLN	0	0.057	0.023	35.880	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	220	ILE	0	-0.012	0.003	33.623	0.000	0.000	0.000	0.000	0.000	0.000
198	A	221	THR	0	0.002	0.011	37.426	0.003	0.003	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.006	0.003	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.844	-0.902	35.877	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.027	-0.005	33.039	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	225	MET	0	-0.003	0.014	30.165	0.005	0.005	0.000	0.000	0.000	0.000
203	A	226	THR	0	-0.038	-0.039	33.678	0.000	0.000	0.000	0.000	0.000	0.000
204	A	227	GLN	0	0.028	-0.001	30.846	0.001	0.001	0.000	0.000	0.000	0.000
205	A	228	GLU	-1	-0.897	-0.941	33.585	0.000	0.000	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.000	-0.005	32.189	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	VAL	0	-0.017	0.016	29.142	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.017	-0.009	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	232	LYS	1	0.913	0.966	20.770	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	233	TYR	0	0.012	-0.026	23.301	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.007	0.007	21.714	0.017	0.017	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.928	0.979	22.700	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	236	PHE	0	-0.052	-0.040	17.986	0.012	0.012	0.000	0.000	0.000	0.000
214	A	237	GLU	-1	-0.875	-0.963	21.600	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.919	-0.938	21.200	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	239	GLU	-1	-0.908	-0.959	16.885	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.063	0.032	20.167	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	241	PHE	0	-0.035	-0.021	16.436	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	242	GLU	-1	-0.854	-0.901	22.417	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.054	-0.027	16.962	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	244	VAL	0	0.020	0.022	21.228	0.016	0.016	0.000	0.000	0.000	0.000
222	A	245	SER	0	-0.010	0.000	18.881	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.824	0.912	21.363	0.021	0.021	0.000	0.000	0.000	0.000
224	A	247	PRO	0	0.012	0.007	22.561	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.001	-0.003	21.669	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	249	ASN	0	-0.005	-0.020	24.653	0.015	0.015	0.000	0.000	0.000	0.000
227	A	250	ASN	0	-0.010	0.000	23.003	0.019	0.019	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.042	-0.031	22.927	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	252	ARG	1	0.777	0.875	15.041	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	253	PHE	0	-0.010	-0.008	16.738	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	254	THR	0	-0.029	-0.037	17.612	0.007	0.007	0.000	0.000	0.000	0.000
232	A	255	PHE	0	0.047	0.017	18.613	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	256	VAL	0	-0.040	-0.015	16.253	0.014	0.014	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.011	0.001	19.001	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	258	VAL	0	0.014	-0.008	16.805	0.012	0.012	0.000	0.000	0.000	0.000
236	A	259	LEU	0	-0.004	-0.004	20.226	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.016	0.010	22.955	0.007	0.007	0.000	0.000	0.000	0.000
238	A	261	LEU	0	0.004	0.005	24.432	0.006	0.006	0.000	0.000	0.000	0.000
239	A	262	GLU	-1	-0.933	-0.946	27.134	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	263	LYS	1	0.936	0.967	28.302	0.048	0.048	0.000	0.000	0.000	0.000
241	A	264	TRP	0	-0.033	-0.049	30.137	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	265	SER	0	0.000	0.015	25.345	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	266	LEU	0	0.055	0.018	21.367	0.003	0.003	0.000	0.000	0.000	0.000
244	A	267	ASN	0	-0.036	-0.013	21.677	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	268	GLY	0	0.009	0.002	18.465	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	269	ALA	0	0.007	-0.002	16.700	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	270	THR	0	0.005	-0.008	16.577	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.839	-0.914	13.548	-0.365	-0.365	0.000	0.000	0.000	0.000
249	A	272	LEU	0	-0.042	0.001	11.699	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.059	-0.018	11.703	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	274	ASN	0	-0.008	-0.009	12.252	-0.077	-0.077	0.000	0.000	0.000	0.000
252	A	275	GLY	0	0.010	0.000	8.237	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	276	ASN	0	-0.060	-0.036	7.559	-0.199	-0.199	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.888	0.965	9.408	0.212	0.212	0.000	0.000	0.000	0.000
255	A	278	VAL	0	0.048	0.022	5.637	-0.065	-0.065	0.000	0.000	0.000	0.000
256	A	279	LEU	0	0.050	0.022	8.276	0.112	0.112	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.005	0.004	8.364	0.012	0.012	0.000	0.000	0.000	0.000
258	A	281	GLU	-1	-0.988	-0.997	8.032	0.212	0.212	0.000	0.000	0.000	0.000
259	A	282	TYR	0	-0.014	-0.022	11.420	0.003	0.003	0.000	0.000	0.000	0.000
260	A	283	VAL	0	-0.003	-0.014	13.713	0.015	0.015	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.852	0.937	12.086	-0.266	-0.266	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.025	-0.022	15.742	0.037	0.037	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.033	0.014	18.136	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	287	LYS	1	0.849	0.925	20.645	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	288	GLU	-1	-0.909	-0.966	24.152	0.052	0.052	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.056	-0.026	26.853	0.002	0.002	0.000	0.000	0.000	0.000
267	A	290	THR	0	-0.017	0.007	29.347	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	291	VAL	0	-0.014	-0.016	27.896	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	292	SER	0	0.019	0.025	31.302	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.011	0.005	27.743	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.852	0.915	31.004	0.026	0.026	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.028	0.011	26.421	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	296	PRO	0	0.050	0.024	28.803	0.003	0.003	0.000	0.000	0.000	0.000
274	A	297	LYS	1	0.875	0.955	29.914	0.039	0.039	0.000	0.000	0.000	0.000
275	A	298	PHE	0	-0.015	-0.017	24.755	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.025	-0.030	28.474	0.000	0.000	0.000	0.000	0.000	0.000
277	A	300	LEU	0	-0.028	0.006	23.399	0.001	0.001	0.000	0.000	0.000	0.000
278	A	301	LYS	1	0.928	0.971	26.395	0.089	0.089	0.000	0.000	0.000	0.000
279	A	302	ASN	0	-0.022	-0.021	21.650	0.000	0.000	0.000	0.000	0.000	0.000
280	A	303	THR	0	0.058	0.031	25.195	0.003	0.003	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.034	-0.013	19.039	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	305	ASP	-1	-0.802	-0.901	22.996	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.008	-0.023	17.864	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	307	VAL	0	-0.008	0.004	19.775	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	308	PRO	0	-0.004	-0.003	21.064	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.050	0.021	15.462	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	310	LEU	0	0.007	-0.002	15.492	-0.058	-0.058	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.918	0.971	17.193	0.216	0.216	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.033	-0.016	16.383	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	313	ILE	0	-0.084	-0.019	11.877	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	314	GLY	0	-0.017	-0.011	13.266	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	315	VAL	0	-0.072	-0.033	15.181	0.029	0.029	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.020	-0.009	17.649	0.025	0.025	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.821	-0.949	21.166	-0.217	-0.217	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.006	0.002	20.313	0.015	0.015	0.000	0.000	0.000	0.000
296	A	319	PHE	0	-0.043	-0.018	20.047	0.014	0.014	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.851	-0.929	25.262	-0.162	-0.162	0.000	0.000	0.000	0.000
298	A	321	PRO	0	0.017	0.013	27.811	0.000	0.000	0.000	0.000	0.000	0.000
299	A	322	VAL	0	-0.039	-0.011	30.707	0.006	0.006	0.000	0.000	0.000	0.000
300	A	323	LYS	1	0.798	0.896	25.637	0.188	0.188	0.000	0.000	0.000	0.000
301	A	324	SER	0	-0.041	-0.006	25.942	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	325	ASP	-1	-0.863	-0.934	25.272	-0.134	-0.134	0.000	0.000	0.000	0.000
303	A	326	LEU	0	-0.002	-0.013	24.302	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	327	SER	0	0.008	0.012	27.310	0.012	0.012	0.000	0.000	0.000	0.000
305	A	328	GLY	0	-0.047	-0.015	27.234	0.010	0.010	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.042	-0.020	25.882	0.004	0.004	0.000	0.000	0.000	0.000
307	A	330	THR	0	-0.028	-0.019	29.692	0.009	0.009	0.000	0.000	0.000	0.000
308	A	331	PRO	0	0.021	0.032	32.598	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	332	ASN	0	-0.054	-0.023	35.163	0.001	0.001	0.000	0.000	0.000	0.000
310	A	333	PRO	0	0.061	0.031	33.407	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	334	ASN	0	-0.004	-0.028	32.880	0.000	0.000	0.000	0.000	0.000	0.000
312	A	335	LEU	0	0.032	0.044	29.591	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	336	TYR	0	-0.012	-0.012	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	337	VAL	0	-0.018	-0.002	24.196	0.006	0.006	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.011	0.006	27.039	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	339	GLU	-1	-0.876	-0.954	26.711	-0.155	-0.155	0.000	0.000	0.000	0.000
317	A	340	PHE	0	0.027	-0.007	18.361	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	341	ILE	0	-0.014	0.006	23.032	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	342	GLN	0	-0.002	0.004	17.150	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	343	THR	0	-0.029	0.005	22.168	0.005	0.005	0.000	0.000	0.000	0.000
321	A	344	ASN	0	-0.046	-0.026	20.140	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	345	VAL	0	0.001	-0.026	23.497	0.010	0.010	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.004	0.017	21.689	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	347	LYS	1	0.903	0.941	24.828	0.062	0.062	0.000	0.000	0.000	0.000
325	A	348	LEU	0	0.017	0.014	24.893	0.005	0.005	0.000	0.000	0.000	0.000
326	A	349	ASN	0	-0.052	-0.036	28.445	0.002	0.002	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.715	-0.866	30.889	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	351	SER	0	-0.017	-0.003	32.861	0.004	0.004	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.051	-0.002	28.650	0.006	0.006	0.000	0.000	0.000	0.000
330	A	353	ILE	0	-0.004	0.011	22.747	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.807	-0.909	24.632	-0.093	-0.093	0.000	0.000	0.000	0.000
332	A	355	ALA	0	-0.017	0.021	28.430	0.004	0.004	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.055	-0.056	31.056	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.007	0.011	34.872	0.004	0.004	0.000	0.000	0.000	0.000
335	A	365	PRO	0	-0.023	-0.017	42.179	0.000	0.000	0.000	0.000	0.000	0.000
336	A	366	PHE	0	-0.010	-0.015	41.730	0.000	0.000	0.000	0.000	0.000	0.000
337	A	367	SER	0	0.006	0.012	37.530	0.003	0.003	0.000	0.000	0.000	0.000
338	A	368	ALA	0	-0.029	-0.013	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	369	ILE	0	-0.054	-0.033	36.038	0.001	0.001	0.000	0.000	0.000	0.000
340	A	370	ILE	0	0.028	0.019	39.434	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	371	PRO	0	-0.039	-0.015	34.195	0.003	0.003	0.000	0.000	0.000	0.000
342	A	372	GLU	-1	-0.801	-0.923	32.183	0.034	0.034	0.000	0.000	0.000	0.000
343	A	373	VAL	0	-0.024	0.005	28.621	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	374	ASP	-1	-0.879	-0.939	31.988	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	375	PHE	0	0.010	-0.013	23.524	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	376	HIS	0	-0.043	-0.039	29.512	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	377	VAL	0	0.009	0.009	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	378	THR	0	0.013	-0.005	29.210	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	379	HIS	0	0.021	0.026	27.564	0.003	0.003	0.000	0.000	0.000	0.000
350	A	380	PRO	0	-0.046	-0.023	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	381	PHE	0	-0.005	0.007	22.751	0.002	0.002	0.000	0.000	0.000	0.000
352	A	382	ILE	0	-0.002	0.009	16.625	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	383	CYS	0	-0.067	-0.021	18.920	0.020	0.020	0.000	0.000	0.000	0.000
354	A	384	PHE	0	0.030	-0.005	12.993	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	385	ILE	0	0.017	0.035	16.570	0.029	0.029	0.000	0.000	0.000	0.000
356	A	386	TYR	0	-0.018	-0.025	10.823	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	387	ASP	-1	-0.700	-0.849	12.803	0.038	0.038	0.000	0.000	0.000	0.000
358	A	388	GLN	0	-0.037	-0.034	12.952	0.042	0.042	0.000	0.000	0.000	0.000
359	A	389	GLN	0	-0.004	0.012	13.989	0.048	0.048	0.000	0.000	0.000	0.000
360	A	390	LEU	0	-0.059	-0.032	10.068	0.084	0.084	0.000	0.000	0.000	0.000
361	A	391	THR	0	-0.027	0.000	8.778	0.076	0.076	0.000	0.000	0.000	0.000
362	A	392	MET	0	-0.057	-0.027	7.131	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	393	PRO	0	0.002	0.007	8.655	0.058	0.058	0.000	0.000	0.000	0.000
364	A	394	ILE	0	0.013	0.005	11.141	-0.073	-0.073	0.000	0.000	0.000	0.000
365	A	395	MET	0	-0.040	-0.003	13.645	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	396	ALA	0	0.015	0.005	13.333	0.010	0.010	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.059	0.005	15.493	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	398	LYS	1	0.807	0.898	18.835	0.189	0.189	0.000	0.000	0.000	0.000
369	A	399	VAL	0	-0.016	-0.009	20.868	0.002	0.002	0.000	0.000	0.000	0.000
370	A	400	MET	0	0.062	0.026	24.490	0.002	0.002	0.000	0.000	0.000	0.000
371	A	401	ASN	0	-0.005	-0.014	27.002	0.013	0.013	0.000	0.000	0.000	0.000
372	A	402	PRO	0	0.024	0.037	29.460	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	403	VAL	0	0.018	0.006	30.324	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)