FMO DATABASE

FMODB ID: ZVQ6N

Calculation Name: 5XW4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XW4

Chain ID: A

ChEMBL ID:

UniProt ID: Q00684

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6300877.010191
FMO2-HF: Nuclear repulsion	6152977.301673
FMO2-HF: Total energy	-147899.708518
FMO2-MP2: Total energy	-148332.718564

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:-11:ILE)

Summations of interaction energy for fragment #1(A:-11: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.
-14.498	-3.284	10.747	-5.958	-15.999	-0.036

Interaction energy analysis for fragmet #1(A:-11:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	-9	THR	0	-0.003	-0.010	2.883	-2.876	-0.676	0.324	-1.155	-1.368	-0.004
4	A	-8	THR	0	0.039	0.015	5.093	0.229	0.341	-0.001	-0.003	-0.108	0.000
5	A	-7	GLU	-1	-0.836	-0.885	6.842	-0.238	-0.238	0.000	0.000	0.000	0.000
6	A	-6	ASN	0	-0.013	-0.019	9.158	0.016	0.016	0.000	0.000	0.000	0.000
7	A	-5	LEU	0	0.040	0.008	9.753	0.075	0.075	0.000	0.000	0.000	0.000
8	A	-4	TYR	0	-0.047	0.017	11.929	0.043	0.043	0.000	0.000	0.000	0.000
9	A	-3	PHE	0	-0.028	-0.026	13.384	0.045	0.045	0.000	0.000	0.000	0.000
10	A	-2	GLN	0	-0.027	-0.019	16.150	0.003	0.003	0.000	0.000	0.000	0.000
11	A	-1	GLY	0	0.056	0.042	17.003	0.005	0.005	0.000	0.000	0.000	0.000
12	A	0	SER	0	-0.001	-0.006	17.611	0.018	0.018	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.007	0.001	19.790	0.002	0.002	0.000	0.000	0.000	0.000
14	A	2	ARG	1	0.860	0.936	15.322	0.182	0.182	0.000	0.000	0.000	0.000
15	A	3	ARG	1	0.902	0.945	22.206	0.078	0.078	0.000	0.000	0.000	0.000
16	A	4	SER	0	0.041	0.001	23.172	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	5	VAL	0	-0.009	0.006	22.453	0.006	0.006	0.000	0.000	0.000	0.000
18	A	6	TYR	0	-0.021	-0.008	24.335	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	7	LEU	0	0.054	0.024	22.902	0.004	0.004	0.000	0.000	0.000	0.000
20	A	8	ASP	-1	-0.881	-0.934	26.437	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	9	ASN	0	-0.052	-0.018	26.237	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	10	THR	0	-0.014	-0.006	21.187	0.000	0.000	0.000	0.000	0.000	0.000
23	A	11	ILE	0	-0.016	0.006	20.054	0.001	0.001	0.000	0.000	0.000	0.000
24	A	12	GLU	-1	-0.806	-0.893	19.864	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	13	PHE	0	0.001	-0.018	14.668	0.000	0.000	0.000	0.000	0.000	0.000
26	A	14	LEU	0	-0.016	-0.015	14.045	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	15	ARG	1	0.864	0.946	17.093	0.116	0.116	0.000	0.000	0.000	0.000
28	A	16	GLY	0	-0.003	-0.009	19.460	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	17	ARG	1	0.693	0.819	13.023	0.196	0.196	0.000	0.000	0.000	0.000
30	A	18	VAL	0	0.031	0.022	12.073	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	19	TYR	0	-0.011	-0.030	15.068	0.008	0.008	0.000	0.000	0.000	0.000
32	A	20	LEU	0	0.005	0.011	15.752	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	21	GLY	0	0.029	0.009	18.002	0.004	0.004	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.055	-0.026	20.449	0.001	0.001	0.000	0.000	0.000	0.000
35	A	23	TYR	0	0.001	-0.029	20.997	0.000	0.000	0.000	0.000	0.000	0.000
36	A	24	ASP	-1	-0.885	-0.928	24.085	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	25	TYR	0	-0.053	-0.034	25.787	0.004	0.004	0.000	0.000	0.000	0.000
38	A	26	THR	0	-0.001	-0.005	22.016	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	27	PRO	0	-0.025	0.006	21.434	0.001	0.001	0.000	0.000	0.000	0.000
40	A	28	GLU	-1	-0.962	-0.982	23.093	0.012	0.012	0.000	0.000	0.000	0.000
41	A	29	ASP	-1	-0.827	-0.927	19.493	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	30	THR	0	-0.037	-0.041	22.351	0.003	0.003	0.000	0.000	0.000	0.000
43	A	31	ASP	-1	-0.902	-0.955	22.465	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	32	GLU	-1	-0.929	-0.942	22.591	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	33	LEU	0	-0.073	-0.026	20.009	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	34	VAL	0	0.027	0.024	15.233	0.007	0.007	0.000	0.000	0.000	0.000
47	A	35	PHE	0	-0.017	-0.014	16.806	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	36	PHE	0	-0.008	-0.006	10.263	0.011	0.011	0.000	0.000	0.000	0.000
49	A	37	THR	0	0.017	-0.013	15.325	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	38	VAL	0	0.035	0.003	10.625	0.009	0.009	0.000	0.000	0.000	0.000
51	A	39	GLU	-1	-0.786	-0.878	14.064	0.015	0.015	0.000	0.000	0.000	0.000
52	A	40	ASP	-1	-0.898	-0.945	16.315	0.096	0.096	0.000	0.000	0.000	0.000
53	A	41	ALA	0	-0.022	-0.014	13.622	0.018	0.018	0.000	0.000	0.000	0.000
54	A	42	ILE	0	-0.062	-0.030	9.369	0.031	0.031	0.000	0.000	0.000	0.000
55	A	43	PHE	0	-0.020	0.001	13.610	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	44	TYR	0	-0.036	-0.032	15.908	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	45	ASN	0	-0.038	-0.023	17.185	0.012	0.012	0.000	0.000	0.000	0.000
58	A	46	SER	0	-0.038	-0.004	19.987	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	47	PHE	0	-0.002	-0.009	20.937	0.005	0.005	0.000	0.000	0.000	0.000
60	A	48	HIS	0	-0.050	-0.025	25.279	0.003	0.003	0.000	0.000	0.000	0.000
61	A	49	LEU	0	-0.010	-0.007	27.155	0.001	0.001	0.000	0.000	0.000	0.000
62	A	50	ASP	-1	-0.778	-0.857	22.342	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	51	PHE	0	-0.008	-0.035	20.865	0.006	0.006	0.000	0.000	0.000	0.000
64	A	52	GLY	0	0.075	0.058	17.568	0.002	0.002	0.000	0.000	0.000	0.000
65	A	53	PRO	0	-0.060	-0.027	14.532	0.001	0.001	0.000	0.000	0.000	0.000
66	A	54	MET	0	0.009	-0.002	11.818	0.007	0.007	0.000	0.000	0.000	0.000
67	A	55	ASN	0	-0.016	0.000	11.153	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	56	ILE	0	0.008	-0.001	6.987	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	57	GLY	0	0.036	0.015	6.493	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	58	HIS	0	0.035	0.011	7.331	0.001	0.001	0.000	0.000	0.000	0.000
71	A	59	LEU	0	0.013	0.002	4.336	-0.067	0.007	-0.001	-0.007	-0.066	0.000
72	A	60	TYR	0	0.018	0.008	2.484	-5.285	-2.537	4.412	-1.700	-5.460	-0.017
73	A	61	ARG	1	0.846	0.893	3.480	-0.972	-0.274	0.026	-0.214	-0.510	-0.002
74	A	62	PHE	0	0.008	-0.001	6.144	0.053	0.053	0.000	0.000	0.000	0.000
75	A	63	ALA	0	0.001	-0.006	2.574	-0.682	-0.214	1.318	-0.425	-1.360	-0.001
76	A	64	VAL	0	-0.030	-0.009	2.238	-2.404	-0.614	1.945	-1.292	-2.443	-0.008
77	A	65	ILE	0	0.051	0.035	3.949	-0.224	-0.078	0.007	-0.037	-0.116	0.000
78	A	66	PHE	0	-0.010	-0.006	6.203	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	67	HIS	0	0.009	-0.003	2.547	-0.794	0.052	2.171	-0.648	-2.368	-0.004
80	A	68	GLU	-1	-0.949	-0.974	5.335	0.875	0.917	-0.001	-0.001	-0.039	0.000
81	A	69	ILE	0	-0.002	0.002	7.896	0.001	0.001	0.000	0.000	0.000	0.000
82	A	70	LEU	0	-0.049	-0.020	7.306	0.015	0.015	0.000	0.000	0.000	0.000
83	A	71	ASN	0	-0.022	-0.022	6.704	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	72	ASP	-1	-0.877	-0.918	10.436	0.064	0.064	0.000	0.000	0.000	0.000
85	A	73	PRO	0	-0.038	-0.022	13.350	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	74	GLU	-1	-0.934	-0.963	16.588	0.006	0.006	0.000	0.000	0.000	0.000
87	A	75	ASN	0	0.016	-0.007	13.521	0.000	0.000	0.000	0.000	0.000	0.000
88	A	76	ALA	0	-0.013	0.011	15.659	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	77	ASN	0	-0.117	-0.078	16.679	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	78	LYS	1	0.880	0.979	17.350	0.027	0.027	0.000	0.000	0.000	0.000
91	A	79	ALA	0	-0.049	-0.020	16.940	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	80	VAL	0	0.015	0.005	11.870	0.013	0.013	0.000	0.000	0.000	0.000
93	A	81	VAL	0	-0.042	-0.024	15.179	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	82	PHE	0	0.005	0.021	12.959	0.012	0.012	0.000	0.000	0.000	0.000
95	A	83	TYR	0	-0.009	-0.016	14.942	0.002	0.002	0.000	0.000	0.000	0.000
96	A	84	SER	0	-0.002	0.000	17.340	0.004	0.004	0.000	0.000	0.000	0.000
97	A	85	SER	0	0.005	-0.010	19.747	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	86	ALA	0	0.001	-0.008	22.990	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	87	SER	0	-0.023	-0.011	23.888	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	88	THR	0	0.038	0.003	23.724	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	89	ARG	1	0.913	0.973	22.680	0.009	0.009	0.000	0.000	0.000	0.000
102	A	90	GLN	0	0.026	0.014	19.514	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	91	ARG	1	0.902	0.962	18.702	0.034	0.034	0.000	0.000	0.000	0.000
104	A	92	ALA	0	-0.020	-0.007	18.952	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	93	ASN	0	-0.014	-0.036	16.031	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	94	ALA	0	0.026	0.023	14.481	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	95	ALA	0	0.034	0.017	14.001	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	96	CYS	0	-0.011	-0.007	14.023	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	97	MET	0	-0.008	0.024	9.279	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	98	LEU	0	0.048	0.033	9.673	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	99	CYS	0	-0.046	-0.028	10.618	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	100	CYS	0	-0.035	-0.029	9.959	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	101	TYR	0	0.029	-0.010	4.219	-0.074	0.098	-0.001	-0.015	-0.156	0.000
114	A	102	MET	0	0.003	0.009	7.055	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	103	ILE	0	-0.086	-0.031	9.676	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	104	LEU	0	-0.059	-0.036	6.535	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	105	VAL	0	-0.041	-0.007	2.957	-0.879	-0.067	0.209	-0.180	-0.841	-0.001
118	A	106	GLN	0	0.017	0.011	5.620	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	107	ALA	0	-0.046	-0.017	8.768	0.052	0.052	0.000	0.000	0.000	0.000
120	A	108	TRP	0	-0.026	-0.030	11.430	0.045	0.045	0.000	0.000	0.000	0.000
121	A	109	THR	0	-0.015	-0.039	13.824	0.004	0.004	0.000	0.000	0.000	0.000
122	A	110	PRO	0	0.059	0.008	16.454	0.000	0.000	0.000	0.000	0.000	0.000
123	A	111	HIS	0	0.016	0.021	17.752	0.002	0.002	0.000	0.000	0.000	0.000
124	A	112	GLN	0	-0.011	0.008	16.899	0.000	0.000	0.000	0.000	0.000	0.000
125	A	113	VAL	0	0.010	0.006	13.152	0.004	0.004	0.000	0.000	0.000	0.000
126	A	114	LEU	0	0.011	0.006	16.265	0.009	0.009	0.000	0.000	0.000	0.000
127	A	115	GLN	0	-0.031	-0.005	19.448	0.016	0.016	0.000	0.000	0.000	0.000
128	A	116	PRO	0	-0.019	-0.002	18.015	0.009	0.009	0.000	0.000	0.000	0.000
129	A	117	LEU	0	-0.018	-0.010	17.553	0.007	0.007	0.000	0.000	0.000	0.000
130	A	118	ALA	0	-0.015	-0.005	21.890	0.007	0.007	0.000	0.000	0.000	0.000
131	A	119	GLN	0	-0.064	-0.047	25.141	0.000	0.000	0.000	0.000	0.000	0.000
132	A	120	VAL	0	0.003	0.028	23.527	0.003	0.003	0.000	0.000	0.000	0.000
133	A	121	ASP	-1	-0.900	-0.947	26.793	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	122	PRO	0	0.021	-0.001	28.835	0.000	0.000	0.000	0.000	0.000	0.000
135	A	123	PRO	0	-0.005	0.010	27.120	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	124	PHE	0	0.006	-0.001	20.921	0.003	0.003	0.000	0.000	0.000	0.000
137	A	125	MET	0	-0.077	-0.031	24.010	0.001	0.001	0.000	0.000	0.000	0.000
138	A	126	PRO	0	0.020	0.011	23.119	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	127	PHE	0	0.007	0.001	17.786	0.003	0.003	0.000	0.000	0.000	0.000
140	A	128	ARG	1	0.836	0.903	22.775	0.010	0.010	0.000	0.000	0.000	0.000
141	A	129	ASP	-1	-0.798	-0.885	23.662	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	130	ALA	0	0.025	0.007	24.003	0.002	0.002	0.000	0.000	0.000	0.000
143	A	131	GLY	0	-0.028	-0.006	25.874	0.003	0.003	0.000	0.000	0.000	0.000
144	A	132	TYR	0	-0.032	-0.039	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	133	SER	0	-0.037	-0.006	32.529	0.001	0.001	0.000	0.000	0.000	0.000
146	A	134	ASN	0	0.001	-0.004	32.710	0.001	0.001	0.000	0.000	0.000	0.000
147	A	135	ALA	0	0.013	0.011	30.204	0.000	0.000	0.000	0.000	0.000	0.000
148	A	136	ASP	-1	-0.874	-0.948	31.774	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	137	PHE	0	-0.038	-0.019	26.379	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	138	GLU	-1	-0.932	-0.964	26.435	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	139	ILE	0	-0.046	-0.005	20.334	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	140	THR	0	0.008	-0.033	22.454	0.000	0.000	0.000	0.000	0.000	0.000
153	A	141	ILE	0	0.073	0.016	17.017	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	142	GLN	0	0.019	0.014	18.242	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	143	ASP	-1	-0.807	-0.872	19.790	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	144	VAL	0	0.036	0.012	14.781	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	145	VAL	0	0.015	0.023	14.536	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	146	TYR	0	-0.019	-0.019	15.792	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	147	GLY	0	0.008	0.008	17.723	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	148	VAL	0	0.025	0.002	10.946	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	149	TRP	0	-0.019	-0.015	13.435	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	150	ARG	1	0.799	0.876	14.927	0.083	0.083	0.000	0.000	0.000	0.000
163	A	151	ALA	0	0.031	0.003	14.394	0.000	0.000	0.000	0.000	0.000	0.000
164	A	152	LYS	1	0.900	0.967	10.305	0.252	0.252	0.000	0.000	0.000	0.000
165	A	153	GLU	-1	-0.878	-0.923	13.156	-0.222	-0.222	0.000	0.000	0.000	0.000
166	A	154	LYS	1	0.804	0.887	16.067	0.146	0.146	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.000	0.012	13.989	0.011	0.011	0.000	0.000	0.000	0.000
168	A	156	LEU	0	-0.069	-0.033	14.328	0.000	0.000	0.000	0.000	0.000	0.000
169	A	157	ILE	0	-0.014	-0.008	8.596	0.013	0.013	0.000	0.000	0.000	0.000
170	A	158	ASP	-1	-0.791	-0.876	7.840	-0.629	-0.629	0.000	0.000	0.000	0.000
171	A	159	LEU	0	-0.010	-0.014	2.712	-0.785	0.018	0.338	-0.222	-0.919	0.001
172	A	160	HIS	0	-0.043	-0.014	4.036	-1.109	-0.806	0.001	-0.059	-0.245	0.000
173	A	161	SER	0	-0.079	-0.062	6.161	0.152	0.152	0.000	0.000	0.000	0.000
174	A	162	PHE	0	-0.022	0.000	5.353	0.204	0.204	0.000	0.000	0.000	0.000
175	A	163	ASN	0	-0.022	-0.011	6.593	-0.121	-0.121	0.000	0.000	0.000	0.000
176	A	164	LEU	0	0.044	0.031	6.451	0.002	0.002	0.000	0.000	0.000	0.000
177	A	165	GLU	-1	-0.866	-0.932	8.005	0.660	0.660	0.000	0.000	0.000	0.000
178	A	166	SER	0	-0.016	-0.023	11.233	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	167	TYR	0	-0.079	-0.054	10.529	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	168	GLU	-1	-0.796	-0.898	10.820	0.197	0.197	0.000	0.000	0.000	0.000
181	A	169	LYS	1	0.866	0.962	13.573	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	170	TYR	0	-0.014	-0.024	16.295	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	171	GLU	-1	-0.812	-0.872	14.324	0.015	0.015	0.000	0.000	0.000	0.000
184	A	172	HIS	0	-0.045	-0.010	17.199	0.002	0.002	0.000	0.000	0.000	0.000
185	A	173	VAL	0	0.035	0.008	20.450	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	174	GLU	-1	-0.892	-0.955	23.420	0.079	0.079	0.000	0.000	0.000	0.000
187	A	175	PHE	0	-0.057	-0.046	20.561	0.003	0.003	0.000	0.000	0.000	0.000
188	A	176	GLY	0	0.006	-0.010	22.981	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	177	ASP	-1	-0.848	-0.885	21.071	0.013	0.013	0.000	0.000	0.000	0.000
190	A	178	PHE	0	-0.046	-0.035	19.015	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	179	ASN	0	0.044	0.020	14.368	0.009	0.009	0.000	0.000	0.000	0.000
192	A	180	VAL	0	-0.037	-0.026	15.171	0.001	0.001	0.000	0.000	0.000	0.000
193	A	181	LEU	0	-0.020	-0.011	14.847	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	182	THR	0	0.003	-0.024	15.475	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	183	PRO	0	0.008	-0.004	15.582	0.011	0.011	0.000	0.000	0.000	0.000
196	A	184	ASP	-1	-0.788	-0.876	17.760	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	185	PHE	0	-0.010	-0.005	19.978	0.012	0.012	0.000	0.000	0.000	0.000
198	A	186	ILE	0	-0.013	-0.005	19.270	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	187	ALA	0	-0.007	0.017	20.093	0.002	0.002	0.000	0.000	0.000	0.000
200	A	188	PHE	0	0.028	-0.010	20.864	0.003	0.003	0.000	0.000	0.000	0.000
201	A	189	ALA	0	0.035	0.034	23.439	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	190	SER	0	-0.065	-0.044	26.078	0.000	0.000	0.000	0.000	0.000	0.000
203	A	191	PRO	0	0.009	0.012	28.812	0.004	0.004	0.000	0.000	0.000	0.000
204	A	192	GLN	0	-0.003	-0.010	30.623	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	193	GLU	-1	-0.777	-0.881	33.781	0.022	0.022	0.000	0.000	0.000	0.000
206	A	194	ASP	-1	-0.928	-0.950	36.723	0.027	0.027	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.016	0.015	33.788	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.043	-0.046	31.870	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.017	-0.023	25.737	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.059	0.044	26.516	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.017	0.009	26.970	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.950	0.968	28.974	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.049	-0.025	23.151	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.032	0.025	24.325	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.041	-0.014	25.464	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.011	-0.013	25.194	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.009	0.026	17.566	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.031	-0.007	22.936	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.019	0.011	25.032	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.083	-0.043	22.478	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.035	-0.014	19.074	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.027	-0.007	22.168	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.012	0.023	23.846	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.026	-0.015	25.933	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.046	-0.017	28.570	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.007	0.004	28.315	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.004	-0.014	29.266	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.764	0.887	29.933	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.013	0.002	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.034	-0.035	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.049	0.009	34.927	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	HIS	0	-0.012	-0.019	36.608	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.013	0.006	33.554	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.009	-0.027	31.935	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.003	0.003	36.829	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.864	0.902	35.785	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.872	0.924	36.081	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.770	0.866	34.661	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.057	0.029	28.547	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.766	-0.862	33.386	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.858	-0.909	36.196	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.071	-0.029	29.875	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.012	-0.002	32.704	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.038	-0.002	28.382	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.003	0.000	32.464	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.027	-0.032	32.597	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.000	0.009	33.974	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.780	-0.865	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.015	-0.022	33.625	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.066	-0.022	35.565	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.003	0.007	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.906	-0.951	36.589	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.845	-0.915	33.204	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.006	0.007	33.356	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.047	-0.032	34.377	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	CYS	0	0.002	0.001	33.836	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.011	0.020	32.680	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.759	-0.876	35.830	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.001	-0.007	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.038	-0.031	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.025	0.022	35.202	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.008	0.002	31.799	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.917	0.971	33.673	0.027	0.027	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.037	-0.026	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.037	0.018	27.159	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.016	0.004	30.116	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.005	0.012	31.751	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.006	0.009	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.037	0.015	27.841	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.799	-0.897	28.781	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.050	-0.035	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.021	-0.013	27.748	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.046	0.023	25.020	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.787	0.883	27.360	0.045	0.045	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.866	0.946	30.082	0.021	0.021	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.010	0.025	26.626	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.020	-0.013	25.739	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.877	0.940	19.024	0.044	0.044	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.039	-0.015	24.336	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.007	0.014	24.053	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.024	-0.025	24.733	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	HIS	0	0.069	0.074	25.370	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	CYM	-1	-0.831	-0.812	27.735	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.895	0.933	29.350	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	0.001	26.291	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.109	0.054	24.370	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.004	21.899	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.058	0.021	24.702	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.851	0.914	27.847	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.017	-0.074	24.263	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.032	0.023	24.401	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.075	-0.035	25.338	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.000	-0.003	28.531	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.039	0.020	21.883	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.062	0.023	23.915	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.009	-0.001	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.030	-0.028	25.342	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.068	0.031	20.146	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.022	0.000	23.801	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.000	0.001	26.075	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.067	-0.052	24.282	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.033	-0.023	21.355	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	GLY	0	-0.048	-0.014	23.222	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.042	-0.024	18.147	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.028	0.014	23.582	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.013	-0.009	24.284	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.008	-0.006	24.041	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.766	-0.845	20.478	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.095	-0.017	19.541	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.026	0.007	20.313	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.027	0.005	18.675	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.011	-0.016	13.669	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.002	-0.019	15.660	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.786	0.879	17.125	0.037	0.037	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.014	0.021	8.048	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.011	0.003	11.421	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.795	0.860	13.631	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	PRO	0	0.072	0.034	15.259	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.038	0.012	18.109	0.004	0.004	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.072	-0.012	20.299	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.029	-0.005	22.602	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.026	0.017	25.790	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.033	0.011	28.345	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.055	0.030	30.790	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.012	-0.022	29.427	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.017	0.028	26.571	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	HIS	0	0.013	0.004	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	TRP	0	-0.041	-0.020	30.081	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.006	-0.007	25.679	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	TYR	0	0.007	-0.011	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.034	-0.020	30.873	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.823	0.903	32.889	0.030	0.030	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.041	0.034	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.016	-0.004	30.912	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.825	-0.888	33.856	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.025	-0.004	29.600	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.855	0.926	28.302	0.058	0.058	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.815	-0.888	31.910	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	339	TRP	0	0.068	0.020	33.822	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.827	0.956	28.703	0.056	0.056	0.000	0.000	0.000	0.000
341	A	341	TYR	0	-0.076	-0.027	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.047	-0.054	37.162	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.096	-0.071	36.631	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.889	0.948	37.610	0.033	0.033	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.028	0.016	33.452	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.003	-0.011	37.543	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.026	0.003	40.075	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.879	0.943	42.505	0.017	0.017	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.035	0.032	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.015	0.003	41.301	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.830	-0.931	41.269	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.042	-0.010	41.794	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.041	-0.027	36.576	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.004	0.011	37.738	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.040	0.017	38.902	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.069	-0.028	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.021	-0.017	36.583	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.013	0.013	36.744	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.030	-0.013	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.036	0.001	38.060	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.005	-0.054	40.894	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.013	-0.024	40.611	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.822	-0.857	44.020	-0.021	-0.021	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.792	-0.873	45.177	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.002	-0.007	40.964	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.792	0.862	44.977	0.023	0.023	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.030	-0.001	47.893	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.031	-0.002	44.492	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:ILE)