FMO DATABASE

FMODB ID: QY3GY

Calculation Name: 3IOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IOY

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GA85

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3518589.898273
FMO2-HF: Nuclear repulsion	3412530.460205
FMO2-HF: Total energy	-106059.438068
FMO2-MP2: Total energy	-106368.738408

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:1:LEU)

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

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.
-13.891	-2.556	9.097	-5.91	-14.524	-0.029

Interaction energy analysis for fragmet #1(A:1:LEU)

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 : -0.008

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	3	ASP	-1	-0.916	-0.978	3.659	-1.418	0.821	0.009	-0.924	-1.324	0.002
4	A	4	PHE	0	0.032	0.003	2.802	-2.927	-0.579	1.228	-1.020	-2.557	-0.010
5	A	5	ALA	0	0.044	0.031	4.734	0.126	0.203	-0.001	-0.004	-0.072	0.000
6	A	6	GLY	0	-0.020	-0.003	7.860	0.118	0.118	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.817	0.902	2.552	-1.370	-1.838	4.174	-0.731	-2.975	-0.005
8	A	8	THR	0	0.006	-0.002	6.996	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.007	-0.010	7.305	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.009	0.011	8.768	0.058	0.058	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.023	0.003	10.491	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.029	0.025	12.733	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.032	0.008	15.836	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.006	-0.009	16.205	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.023	0.010	16.859	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.058	-0.050	20.289	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.068	0.042	19.715	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.037	-0.004	15.042	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.030	0.022	15.134	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.001	0.014	14.991	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.023	15.551	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.036	-0.031	10.201	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.011	0.006	10.958	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.860	0.917	12.479	0.274	0.274	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.067	-0.025	10.737	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.022	-0.010	6.213	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.007	0.019	9.021	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.017	12.117	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.041	-0.017	6.772	-0.282	-0.282	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	-0.004	8.522	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.093	-0.029	7.160	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.004	1.013	9.536	0.177	0.177	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.034	-0.025	10.314	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.009	0.002	12.478	0.041	0.041	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.026	-0.008	14.178	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.030	0.017	16.416	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.859	-0.972	18.099	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.069	0.065	21.060	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.902	0.974	24.466	0.128	0.128	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.048	0.002	25.040	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.906	-0.960	26.607	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.068	-0.042	24.367	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.022	0.025	21.370	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.819	-0.894	23.293	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.941	0.971	25.987	0.151	0.151	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.014	-0.001	20.597	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.008	-0.007	20.010	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.011	0.003	22.568	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.072	-0.046	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.048	0.022	17.538	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.920	-0.958	21.108	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.062	-0.022	23.462	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.899	-0.936	19.463	-0.268	-0.268	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.036	-0.005	21.792	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.024	-0.024	17.293	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.042	0.027	18.685	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.043	-0.021	19.613	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.952	-0.975	14.771	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.020	-0.005	15.174	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.058	-0.017	16.907	0.031	0.031	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.001	-0.006	17.961	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.005	0.005	18.320	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.034	-0.041	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.017	-0.024	18.555	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.844	-0.922	22.577	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.027	-0.017	18.606	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.033	0.028	21.314	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.009	0.018	24.094	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.942	0.960	22.732	0.048	0.048	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.933	-0.960	22.927	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.034	0.008	24.164	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.008	-0.003	15.469	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.863	0.905	19.297	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.016	-0.004	20.629	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.071	0.034	19.338	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.024	-0.009	16.411	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.798	-0.875	17.206	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.931	-0.953	19.822	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.005	-0.014	14.224	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.764	-0.838	13.496	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.043	-0.004	16.269	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.921	0.963	18.866	0.109	0.109	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.029	-0.036	13.763	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.006	0.025	13.589	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.021	-0.018	11.124	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.001	9.156	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.066	-0.025	5.243	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.002	-0.005	2.795	-0.799	-0.128	0.125	-0.118	-0.678	0.000
89	A	89	LEU	0	-0.005	0.012	5.509	0.085	0.085	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.024	-0.003	7.993	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.014	-0.014	10.184	0.074	0.074	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.041	0.025	13.606	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.029	0.007	15.347	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.010	-0.012	18.844	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.030	-0.008	21.659	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.023	-0.011	25.404	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.035	0.020	27.726	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.053	-0.029	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.045	0.022	33.190	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.030	0.035	34.186	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.017	-0.004	32.588	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.917	-0.954	36.140	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.971	-0.989	39.007	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.077	-0.029	35.484	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.030	-0.007	37.549	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.005	-0.034	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.845	-0.907	35.092	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.827	-0.920	33.782	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.033	-0.039	29.833	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.913	-0.952	30.246	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.023	-0.008	28.571	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.014	-0.023	27.324	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.011	0.001	25.730	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.009	0.014	24.873	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.009	0.004	22.418	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.027	-0.018	21.380	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	0.004	20.477	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.000	-0.014	20.743	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.062	0.048	20.005	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.020	-0.007	15.331	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	-0.001	16.525	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.028	-0.016	18.451	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.062	0.051	15.158	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.031	-0.032	13.060	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.056	-0.051	14.732	0.033	0.033	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.059	-0.042	16.432	0.027	0.027	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.023	-0.002	11.647	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.008	0.010	11.011	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.011	-0.008	12.883	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.873	0.927	13.979	0.042	0.042	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.047	-0.003	7.286	0.066	0.066	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.031	-0.022	11.479	0.096	0.096	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.002	-0.997	13.058	0.171	0.171	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.895	0.913	11.992	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.063	-0.015	9.205	0.069	0.069	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.866	0.924	12.109	-0.209	-0.209	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.010	0.026	15.483	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.065	-0.028	13.488	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.953	-0.974	13.364	0.257	0.257	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.027	-0.022	6.644	-0.113	-0.113	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.917	0.947	6.890	-1.083	-1.083	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.082	0.076	3.774	0.163	0.384	0.003	-0.048	-0.176	0.000
143	A	143	GLY	0	0.038	0.003	2.771	-1.465	-0.496	0.188	-0.325	-0.833	-0.001
144	A	144	HIS	0	-0.021	-0.015	2.212	-2.799	-1.437	2.627	-1.233	-2.757	-0.009
145	A	145	VAL	0	0.008	0.014	4.155	0.027	0.121	0.002	-0.023	-0.073	0.000
146	A	146	VAL	0	-0.003	-0.006	6.440	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.018	-0.002	8.765	0.071	0.071	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.002	-0.039	12.584	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.004	-0.010	14.885	0.045	0.045	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.026	-0.005	17.662	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.041	0.031	19.959	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.046	0.035	22.044	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.078	-0.040	20.082	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.059	-0.050	18.788	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.014	0.019	24.106	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	-0.005	27.064	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.030	0.018	29.172	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.003	-0.008	32.457	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.034	0.000	33.376	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.036	-0.007	28.367	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.105	0.030	29.633	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.047	0.030	28.758	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.010	0.012	22.497	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.062	0.029	25.247	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.010	0.007	25.412	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.080	-0.054	23.567	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.896	0.968	19.413	0.209	0.209	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.033	0.017	20.555	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.028	0.003	21.595	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.020	0.009	16.416	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.897	0.963	16.958	0.144	0.144	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.042	0.027	17.431	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.014	-0.002	15.683	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.008	-0.018	13.076	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.848	-0.898	13.460	-0.193	-0.193	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.036	-0.028	15.482	0.029	0.029	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.020	11.850	0.038	0.038	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.005	0.018	8.920	0.182	0.182	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.035	0.009	11.377	0.061	0.061	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.118	-0.047	13.942	0.072	0.072	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.028	-0.012	9.809	0.074	0.074	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.052	0.041	8.537	0.122	0.122	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.877	0.947	9.570	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.042	-0.028	10.393	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.945	-0.974	5.799	2.276	2.276	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.073	-0.019	5.241	0.471	0.471	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.037	0.005	4.457	-0.149	-0.062	-0.001	-0.009	-0.077	0.000
188	A	188	VAL	0	-0.031	-0.010	5.823	0.158	0.158	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.003	0.013	7.480	-0.127	-0.127	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.018	-0.009	9.154	0.065	0.065	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.007	0.001	11.886	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.061	-0.037	13.367	0.060	0.060	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.013	0.020	16.297	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.058	0.027	18.680	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.027	-0.001	21.953	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.009	0.024	20.166	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.837	0.945	22.659	0.215	0.215	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.011	-0.007	36.690	0.000	0.000	0.000	0.000	0.000	0.000
199	A	228	GLY	0	0.038	0.011	35.137	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	229	VAL	0	0.015	-0.002	30.571	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.030	-0.018	29.699	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	231	GLU	-1	-0.934	-0.958	29.201	-0.138	-0.138	0.000	0.000	0.000	0.000
203	A	232	PHE	0	-0.043	-0.018	28.684	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	233	GLY	0	0.008	0.014	25.445	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	234	MET	0	-0.053	-0.033	19.002	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	235	GLU	-1	-0.807	-0.923	20.853	-0.235	-0.235	0.000	0.000	0.000	0.000
207	A	236	PRO	0	0.027	0.010	18.005	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.765	-0.885	15.956	-0.411	-0.411	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.065	-0.022	15.280	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.027	-0.031	14.092	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	240	GLY	0	0.053	0.016	12.007	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	241	ALA	0	0.026	0.018	10.548	-0.134	-0.134	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.874	0.931	10.736	0.284	0.284	0.000	0.000	0.000	0.000
214	A	243	VAL	0	0.014	0.012	7.778	-0.089	-0.089	0.000	0.000	0.000	0.000
215	A	244	ILE	0	0.021	0.018	5.890	-0.273	-0.273	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.858	-0.917	5.993	-1.495	-1.495	0.000	0.000	0.000	0.000
217	A	246	ALA	0	0.021	0.000	7.273	-0.221	-0.221	0.000	0.000	0.000	0.000
218	A	247	MET	0	-0.050	-0.021	2.684	-0.870	-0.069	0.474	-0.202	-1.073	0.001
219	A	248	LYS	1	0.849	0.936	2.902	-0.350	1.252	0.215	-0.596	-1.221	-0.001
220	A	249	ALA	0	-0.052	-0.014	3.152	-1.793	-0.628	0.055	-0.666	-0.554	-0.006
221	A	250	ASN	0	0.026	0.014	4.367	0.237	0.404	-0.001	-0.011	-0.154	0.000
222	A	251	ARG	1	0.842	0.919	5.914	1.263	1.263	0.000	0.000	0.000	0.000
223	A	252	LEU	0	0.018	0.028	9.492	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	253	HIS	0	-0.033	-0.030	11.705	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.008	-0.007	8.482	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	255	PHE	0	0.028	0.012	12.995	0.031	0.031	0.000	0.000	0.000	0.000
227	A	256	SER	0	-0.017	-0.029	15.038	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	257	HIS	0	0.002	0.014	16.360	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	258	PRO	0	-0.022	-0.021	20.171	0.002	0.002	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.864	-0.946	21.984	-0.207	-0.207	0.000	0.000	0.000	0.000
231	A	260	HIS	0	0.029	0.006	22.829	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.939	0.989	22.698	0.179	0.179	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.911	-0.974	24.927	-0.125	-0.125	0.000	0.000	0.000	0.000
234	A	263	GLU	-1	-0.892	-0.933	28.024	-0.127	-0.127	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.021	-0.010	22.485	0.004	0.004	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.844	0.922	26.676	0.099	0.099	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.867	-0.923	28.180	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	267	VAL	0	0.040	0.019	28.592	0.005	0.005	0.000	0.000	0.000	0.000
239	A	268	PHE	0	-0.102	-0.073	23.029	0.002	0.002	0.000	0.000	0.000	0.000
240	A	269	ASP	-1	-0.895	-0.955	29.234	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.925	-0.967	32.406	-0.071	-0.071	0.000	0.000	0.000	0.000
242	A	271	ILE	0	-0.011	0.003	28.864	0.004	0.004	0.000	0.000	0.000	0.000
243	A	272	ILE	0	-0.121	-0.059	29.556	0.007	0.007	0.000	0.000	0.000	0.000
244	A	273	ALA	0	-0.022	-0.012	33.296	0.006	0.006	0.000	0.000	0.000	0.000
245	A	274	GLU	-1	-0.907	-0.945	34.627	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	275	TYR	0	-0.122	-0.042	31.577	0.007	0.007	0.000	0.000	0.000	0.000
247	A	276	GLN	0	-0.024	-0.012	37.527	0.002	0.002	0.000	0.000	0.000	0.000
248	A	277	ASP	-1	-0.918	-0.952	40.759	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.083	-0.052	40.408	0.002	0.002	0.000	0.000	0.000	0.000
250	A	279	PRO	0	-0.013	-0.006	43.308	0.002	0.002	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.819	0.895	42.442	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	281	ASP	-1	-0.745	-0.846	42.172	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	PRO	0	0.014	-0.010	44.543	0.002	0.002	0.000	0.000	0.000	0.000
254	A	283	GLY	0	0.028	0.006	43.184	0.000	0.000	0.000	0.000	0.000	0.000
255	A	284	TYR	0	-0.020	0.002	38.238	0.002	0.002	0.000	0.000	0.000	0.000
256	A	285	ASP	-1	-0.802	-0.903	39.261	0.012	0.012	0.000	0.000	0.000	0.000
257	A	286	GLN	0	0.004	-0.009	38.825	0.002	0.002	0.000	0.000	0.000	0.000
258	A	287	ARG	1	0.857	0.922	35.854	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	VAL	0	0.033	0.005	34.426	0.002	0.002	0.000	0.000	0.000	0.000
260	A	289	ALA	0	-0.016	0.005	33.829	0.002	0.002	0.000	0.000	0.000	0.000
261	A	290	PHE	0	0.001	-0.001	31.731	0.006	0.006	0.000	0.000	0.000	0.000
262	A	291	GLU	-1	-0.837	-0.911	30.438	0.014	0.014	0.000	0.000	0.000	0.000
263	A	292	LYS	1	0.826	0.887	28.117	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	293	PHE	0	0.011	0.012	28.344	0.007	0.007	0.000	0.000	0.000	0.000
265	A	294	ARG	1	0.886	0.921	25.375	0.000	0.000	0.000	0.000	0.000	0.000
266	A	295	ALA	0	-0.057	-0.026	24.552	0.001	0.001	0.000	0.000	0.000	0.000
267	A	296	ASP	-1	-0.806	-0.872	23.833	0.054	0.054	0.000	0.000	0.000	0.000
268	A	297	SER	0	0.007	0.006	22.210	0.013	0.013	0.000	0.000	0.000	0.000
269	A	298	PHE	0	0.022	0.010	18.239	0.011	0.011	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.028	-0.029	18.968	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	300	GLU	-1	-0.918	-0.965	17.951	0.210	0.210	0.000	0.000	0.000	0.000
272	A	301	ALA	0	0.063	0.035	15.750	0.022	0.022	0.000	0.000	0.000	0.000
273	A	302	ARG	1	0.891	0.948	14.226	0.027	0.027	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.849	0.912	14.258	-0.212	-0.212	0.000	0.000	0.000	0.000
275	A	304	GLN	0	-0.060	-0.030	12.616	0.000	0.000	0.000	0.000	0.000	0.000
276	A	305	SER	0	-0.053	-0.039	10.013	0.075	0.075	0.000	0.000	0.000	0.000
277	A	306	ARG	1	0.928	0.997	9.516	-0.013	-0.013	0.000	0.000	0.000	0.000

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