FMO DATABASE

FMODB ID: 6YQNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6285440.147776
FMO2-HF: Nuclear repulsion	6137540.650098
FMO2-HF: Total energy	-147899.497678
FMO2-MP2: Total energy	-148332.585028

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.
-14.824	-4.178	10.999	-5.96	-15.682	-0.035

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 : -0.025 / q_NPA : -0.018

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	0.006	0.000	2.625	-3.403	-0.987	0.842	-1.391	-1.867	-0.005
4	A	-8	THR	0	0.018	0.003	4.929	0.278	0.404	-0.001	-0.004	-0.120	0.000
5	A	-7	GLU	-1	-0.855	-0.886	6.652	-0.199	-0.199	0.000	0.000	0.000	0.000
6	A	-6	ASN	0	-0.002	-0.018	8.909	0.008	0.008	0.000	0.000	0.000	0.000
7	A	-5	LEU	0	0.024	0.000	9.898	0.063	0.063	0.000	0.000	0.000	0.000
8	A	-4	TYR	0	-0.034	0.016	11.979	0.037	0.037	0.000	0.000	0.000	0.000
9	A	-3	PHE	0	-0.024	-0.024	13.594	0.038	0.038	0.000	0.000	0.000	0.000
10	A	-2	GLN	0	-0.012	-0.006	16.414	0.006	0.006	0.000	0.000	0.000	0.000
11	A	-1	GLY	0	0.028	0.031	17.194	0.006	0.006	0.000	0.000	0.000	0.000
12	A	0	SER	0	-0.014	-0.017	17.856	0.013	0.013	0.000	0.000	0.000	0.000
13	A	1	MET	0	-0.023	-0.020	20.076	0.003	0.003	0.000	0.000	0.000	0.000
14	A	2	ARG	1	0.929	0.973	16.325	0.112	0.112	0.000	0.000	0.000	0.000
15	A	3	ARG	1	0.917	0.955	22.576	0.054	0.054	0.000	0.000	0.000	0.000
16	A	4	SER	0	0.044	0.012	23.558	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	5	VAL	0	-0.018	0.004	22.299	0.005	0.005	0.000	0.000	0.000	0.000
18	A	6	TYR	0	-0.018	-0.017	24.763	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	7	LEU	0	0.040	0.022	23.031	0.004	0.004	0.000	0.000	0.000	0.000
20	A	8	ASP	-1	-0.888	-0.938	26.522	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	9	ASN	0	-0.052	-0.030	26.275	0.001	0.001	0.000	0.000	0.000	0.000
22	A	10	THR	0	-0.008	-0.004	21.265	0.002	0.002	0.000	0.000	0.000	0.000
23	A	11	ILE	0	-0.016	0.005	20.341	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	12	GLU	-1	-0.796	-0.885	20.117	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	13	PHE	0	-0.003	-0.017	15.133	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	14	LEU	0	-0.008	-0.002	14.167	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	15	ARG	1	0.888	0.957	17.373	0.093	0.093	0.000	0.000	0.000	0.000
28	A	16	GLY	0	-0.016	-0.016	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	17	ARG	1	0.704	0.813	13.010	0.126	0.126	0.000	0.000	0.000	0.000
30	A	18	VAL	0	0.025	0.023	12.408	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	19	TYR	0	-0.002	-0.031	15.379	0.000	0.000	0.000	0.000	0.000	0.000
32	A	20	LEU	0	0.002	0.008	15.903	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	21	GLY	0	0.025	0.013	18.260	0.001	0.001	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.057	-0.029	20.377	0.001	0.001	0.000	0.000	0.000	0.000
35	A	23	TYR	0	-0.021	-0.027	21.236	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	24	ASP	-1	-0.849	-0.927	24.576	0.009	0.009	0.000	0.000	0.000	0.000
37	A	25	TYR	0	-0.061	-0.028	26.550	0.003	0.003	0.000	0.000	0.000	0.000
38	A	26	THR	0	-0.002	-0.010	22.320	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	27	PRO	0	-0.050	-0.013	21.659	0.001	0.001	0.000	0.000	0.000	0.000
40	A	28	GLU	-1	-0.950	-0.969	23.108	0.032	0.032	0.000	0.000	0.000	0.000
41	A	29	ASP	-1	-0.836	-0.920	19.415	0.034	0.034	0.000	0.000	0.000	0.000
42	A	30	THR	0	-0.033	-0.044	22.439	0.001	0.001	0.000	0.000	0.000	0.000
43	A	31	ASP	-1	-0.901	-0.950	22.988	0.020	0.020	0.000	0.000	0.000	0.000
44	A	32	GLU	-1	-0.937	-0.952	22.688	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	33	LEU	0	-0.064	-0.022	20.102	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	34	VAL	0	0.017	0.024	15.545	0.006	0.006	0.000	0.000	0.000	0.000
47	A	35	PHE	0	-0.020	-0.023	16.924	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	36	PHE	0	0.007	0.001	10.283	0.014	0.014	0.000	0.000	0.000	0.000
49	A	37	THR	0	0.008	-0.017	15.583	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	38	VAL	0	0.045	0.011	10.751	0.015	0.015	0.000	0.000	0.000	0.000
51	A	39	GLU	-1	-0.781	-0.869	14.135	0.021	0.021	0.000	0.000	0.000	0.000
52	A	40	ASP	-1	-0.938	-0.961	16.370	0.121	0.121	0.000	0.000	0.000	0.000
53	A	41	ALA	0	-0.013	-0.010	13.825	0.017	0.017	0.000	0.000	0.000	0.000
54	A	42	ILE	0	-0.086	-0.041	9.573	0.015	0.015	0.000	0.000	0.000	0.000
55	A	43	PHE	0	-0.017	-0.001	13.851	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	44	TYR	0	-0.058	-0.049	16.180	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	45	ASN	0	-0.030	-0.017	17.419	0.009	0.009	0.000	0.000	0.000	0.000
58	A	46	SER	0	-0.017	0.005	20.002	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	47	PHE	0	-0.025	-0.017	20.781	0.005	0.005	0.000	0.000	0.000	0.000
60	A	48	HIS	0	-0.031	-0.032	25.091	0.005	0.005	0.000	0.000	0.000	0.000
61	A	49	LEU	0	-0.029	-0.016	27.478	0.002	0.002	0.000	0.000	0.000	0.000
62	A	50	ASP	-1	-0.800	-0.866	22.442	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	51	PHE	0	-0.001	-0.031	21.051	0.005	0.005	0.000	0.000	0.000	0.000
64	A	52	GLY	0	0.062	0.056	17.942	0.003	0.003	0.000	0.000	0.000	0.000
65	A	53	PRO	0	-0.083	-0.037	14.993	0.001	0.001	0.000	0.000	0.000	0.000
66	A	54	MET	0	0.016	0.001	12.138	0.004	0.004	0.000	0.000	0.000	0.000
67	A	55	ASN	0	0.006	0.010	11.201	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	56	ILE	0	0.022	0.007	6.911	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	57	GLY	0	0.037	0.017	6.510	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	58	HIS	0	0.033	0.012	7.389	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	59	LEU	0	-0.001	0.000	4.361	-0.064	0.017	-0.001	-0.006	-0.073	0.000
72	A	60	TYR	0	0.023	0.006	2.454	-6.185	-3.340	4.647	-1.796	-5.695	-0.019
73	A	61	ARG	1	0.876	0.919	3.504	-0.908	-0.232	0.023	-0.218	-0.480	-0.002
74	A	62	PHE	0	0.009	0.003	6.059	0.105	0.105	0.000	0.000	0.000	0.000
75	A	63	ALA	0	-0.001	-0.002	2.717	-0.746	-0.100	0.893	-0.348	-1.191	-0.001
76	A	64	VAL	0	-0.024	-0.007	2.228	-1.741	-0.380	2.000	-1.106	-2.256	-0.007
77	A	65	ILE	0	0.040	0.028	4.125	-0.114	0.030	0.004	-0.052	-0.096	0.000
78	A	66	PHE	0	-0.018	-0.013	6.162	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	67	HIS	0	0.009	-0.009	2.499	-0.600	0.001	2.364	-0.667	-2.298	-0.002
80	A	68	GLU	-1	-0.940	-0.967	5.561	1.022	1.022	0.000	0.000	0.000	0.000
81	A	69	ILE	0	-0.008	0.001	8.062	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	70	LEU	0	-0.071	-0.035	7.360	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	71	ASN	0	-0.038	-0.029	6.642	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	72	ASP	-1	-0.880	-0.911	10.495	0.127	0.127	0.000	0.000	0.000	0.000
85	A	73	PRO	0	-0.020	-0.019	13.419	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	74	GLU	-1	-0.953	-0.971	16.607	0.045	0.045	0.000	0.000	0.000	0.000
87	A	75	ASN	0	0.010	-0.006	13.985	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	76	ALA	0	-0.012	0.004	16.208	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	77	ASN	0	-0.116	-0.076	17.216	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	78	LYS	1	0.905	0.984	17.729	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	79	ALA	0	-0.063	-0.024	17.451	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	80	VAL	0	0.027	0.008	12.183	0.012	0.012	0.000	0.000	0.000	0.000
93	A	81	VAL	0	-0.037	-0.019	15.424	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	82	PHE	0	-0.001	0.008	13.173	0.010	0.010	0.000	0.000	0.000	0.000
95	A	83	TYR	0	0.001	-0.004	15.183	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	84	SER	0	0.001	0.008	17.518	0.005	0.005	0.000	0.000	0.000	0.000
97	A	85	SER	0	-0.044	-0.049	19.748	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	86	ALA	0	0.025	0.009	23.002	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	87	SER	0	-0.021	-0.006	24.307	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	88	THR	0	0.050	0.002	24.293	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	89	ARG	1	0.931	0.973	23.088	0.009	0.009	0.000	0.000	0.000	0.000
102	A	90	GLN	0	0.067	0.031	19.670	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	91	ARG	1	0.919	0.978	19.236	0.024	0.024	0.000	0.000	0.000	0.000
104	A	92	ALA	0	-0.041	-0.014	19.239	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	93	ASN	0	-0.009	-0.028	16.326	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	94	ALA	0	0.029	0.028	14.874	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	95	ALA	0	0.039	0.018	14.331	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	96	CYS	0	-0.014	-0.008	14.361	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	97	MET	0	0.009	0.028	9.694	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	98	LEU	0	0.051	0.036	9.995	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	99	CYS	0	-0.041	-0.024	10.900	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	100	CYS	0	-0.045	-0.034	10.016	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	101	TYR	0	0.025	-0.013	4.408	-0.112	0.031	-0.001	-0.010	-0.132	0.000
114	A	102	MET	0	0.003	0.009	7.363	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	103	ILE	0	-0.080	-0.029	9.957	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	104	LEU	0	-0.065	-0.041	6.747	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	105	VAL	0	-0.040	-0.010	3.369	-0.638	-0.063	0.050	-0.126	-0.500	0.000
118	A	106	GLN	0	0.019	0.009	5.957	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	107	ALA	0	-0.054	-0.014	8.934	0.036	0.036	0.000	0.000	0.000	0.000
120	A	108	TRP	0	-0.021	-0.024	11.826	0.043	0.043	0.000	0.000	0.000	0.000
121	A	109	THR	0	-0.012	-0.027	14.003	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	110	PRO	0	0.054	0.008	16.779	0.005	0.005	0.000	0.000	0.000	0.000
123	A	111	HIS	0	0.014	0.011	18.097	0.003	0.003	0.000	0.000	0.000	0.000
124	A	112	GLN	0	-0.004	0.010	17.167	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	113	VAL	0	0.018	0.008	13.531	0.005	0.005	0.000	0.000	0.000	0.000
126	A	114	LEU	0	-0.009	-0.010	16.759	0.009	0.009	0.000	0.000	0.000	0.000
127	A	115	GLN	0	-0.037	-0.009	19.901	0.014	0.014	0.000	0.000	0.000	0.000
128	A	116	PRO	0	-0.010	0.004	18.490	0.007	0.007	0.000	0.000	0.000	0.000
129	A	117	LEU	0	-0.024	-0.007	17.657	0.007	0.007	0.000	0.000	0.000	0.000
130	A	118	ALA	0	-0.023	-0.007	21.831	0.006	0.006	0.000	0.000	0.000	0.000
131	A	119	GLN	0	-0.047	-0.035	25.068	0.001	0.001	0.000	0.000	0.000	0.000
132	A	120	VAL	0	0.000	0.020	23.523	0.003	0.003	0.000	0.000	0.000	0.000
133	A	121	ASP	-1	-0.901	-0.932	26.864	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	122	PRO	0	-0.009	-0.025	28.416	0.001	0.001	0.000	0.000	0.000	0.000
135	A	123	PRO	0	0.025	0.018	26.982	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	124	PHE	0	-0.017	-0.013	21.200	0.003	0.003	0.000	0.000	0.000	0.000
137	A	125	MET	0	-0.072	-0.023	24.439	0.001	0.001	0.000	0.000	0.000	0.000
138	A	126	PRO	0	0.026	0.014	23.588	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	127	PHE	0	0.006	0.000	18.139	0.003	0.003	0.000	0.000	0.000	0.000
140	A	128	ARG	1	0.868	0.912	23.192	0.017	0.017	0.000	0.000	0.000	0.000
141	A	129	ASP	-1	-0.802	-0.897	23.995	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	130	ALA	0	0.024	0.017	23.830	0.003	0.003	0.000	0.000	0.000	0.000
143	A	131	GLY	0	-0.027	-0.003	25.895	0.003	0.003	0.000	0.000	0.000	0.000
144	A	132	TYR	0	0.001	-0.012	29.572	0.000	0.000	0.000	0.000	0.000	0.000
145	A	133	SER	0	-0.041	-0.008	32.690	0.002	0.002	0.000	0.000	0.000	0.000
146	A	134	ASN	0	-0.022	-0.018	32.933	0.000	0.000	0.000	0.000	0.000	0.000
147	A	135	ALA	0	0.012	0.008	30.264	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	136	ASP	-1	-0.898	-0.950	31.916	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	137	PHE	0	-0.037	-0.031	26.422	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	138	GLU	-1	-0.937	-0.964	26.744	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	139	ILE	0	-0.044	-0.004	20.510	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	140	THR	0	0.004	-0.042	22.835	0.001	0.001	0.000	0.000	0.000	0.000
153	A	141	ILE	0	0.084	0.022	17.240	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	142	GLN	0	0.009	0.017	18.640	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	143	ASP	-1	-0.799	-0.872	20.279	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	144	VAL	0	0.029	0.008	15.015	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	145	VAL	0	0.012	0.011	14.911	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	146	TYR	0	-0.016	-0.014	16.014	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	147	GLY	0	0.002	0.001	17.972	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	148	VAL	0	0.021	0.004	11.225	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	149	TRP	0	-0.015	-0.008	13.629	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	150	ARG	1	0.812	0.881	14.969	0.096	0.096	0.000	0.000	0.000	0.000
163	A	151	ALA	0	0.033	0.001	14.364	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	152	LYS	1	0.875	0.941	10.241	0.270	0.270	0.000	0.000	0.000	0.000
165	A	153	GLU	-1	-0.895	-0.934	13.050	-0.231	-0.231	0.000	0.000	0.000	0.000
166	A	154	LYS	1	0.830	0.919	16.155	0.140	0.140	0.000	0.000	0.000	0.000
167	A	155	GLY	0	0.001	0.013	14.166	0.011	0.011	0.000	0.000	0.000	0.000
168	A	156	LEU	0	-0.072	-0.042	14.630	0.001	0.001	0.000	0.000	0.000	0.000
169	A	157	ILE	0	-0.028	-0.014	8.450	0.006	0.006	0.000	0.000	0.000	0.000
170	A	158	ASP	-1	-0.793	-0.890	8.246	-0.685	-0.685	0.000	0.000	0.000	0.000
171	A	159	LEU	0	-0.010	-0.012	2.874	-0.834	-0.062	0.179	-0.196	-0.754	0.001
172	A	160	HIS	0	-0.031	-0.002	4.148	-1.097	-0.837	0.000	-0.040	-0.220	0.000
173	A	161	SER	0	-0.070	-0.055	5.913	0.048	0.048	0.000	0.000	0.000	0.000
174	A	162	PHE	0	-0.046	-0.004	5.333	0.251	0.251	0.000	0.000	0.000	0.000
175	A	163	ASN	0	0.006	0.006	6.630	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	164	LEU	0	0.059	0.031	6.237	0.013	0.013	0.000	0.000	0.000	0.000
177	A	165	GLU	-1	-0.868	-0.937	8.006	0.600	0.600	0.000	0.000	0.000	0.000
178	A	166	SER	0	-0.042	-0.037	11.089	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	167	TYR	0	-0.075	-0.059	10.345	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	168	GLU	-1	-0.793	-0.894	10.891	0.170	0.170	0.000	0.000	0.000	0.000
181	A	169	LYS	1	0.875	0.966	13.545	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	170	TYR	0	-0.033	-0.037	16.346	0.009	0.009	0.000	0.000	0.000	0.000
183	A	171	GLU	-1	-0.838	-0.889	14.702	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	172	HIS	0	-0.061	-0.023	17.076	0.009	0.009	0.000	0.000	0.000	0.000
185	A	173	VAL	0	0.039	0.010	20.424	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	174	GLU	-1	-0.889	-0.953	23.324	0.062	0.062	0.000	0.000	0.000	0.000
187	A	175	PHE	0	-0.049	-0.049	20.657	0.003	0.003	0.000	0.000	0.000	0.000
188	A	176	GLY	0	0.004	-0.011	22.712	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	177	ASP	-1	-0.861	-0.890	20.968	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	178	PHE	0	-0.030	-0.031	18.815	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	179	ASN	0	0.033	0.016	14.480	0.009	0.009	0.000	0.000	0.000	0.000
192	A	180	VAL	0	-0.033	-0.024	15.062	0.007	0.007	0.000	0.000	0.000	0.000
193	A	181	LEU	0	-0.035	-0.012	14.800	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	182	THR	0	0.009	-0.028	15.316	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	183	PRO	0	0.017	-0.001	15.875	0.011	0.011	0.000	0.000	0.000	0.000
196	A	184	ASP	-1	-0.840	-0.901	18.014	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	185	PHE	0	-0.015	-0.006	20.003	0.016	0.016	0.000	0.000	0.000	0.000
198	A	186	ILE	0	-0.010	-0.002	19.342	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	187	ALA	0	-0.008	0.013	20.231	0.005	0.005	0.000	0.000	0.000	0.000
200	A	188	PHE	0	0.018	-0.015	21.050	0.001	0.001	0.000	0.000	0.000	0.000
201	A	189	ALA	0	0.040	0.041	23.514	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	190	SER	0	-0.068	-0.038	26.105	0.000	0.000	0.000	0.000	0.000	0.000
203	A	191	PRO	0	-0.002	0.000	28.758	0.004	0.004	0.000	0.000	0.000	0.000
204	A	192	GLN	0	-0.010	-0.009	30.416	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	193	GLU	-1	-0.749	-0.863	33.510	0.010	0.010	0.000	0.000	0.000	0.000
206	A	194	ASP	-1	-0.950	-0.957	36.488	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.015	0.014	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.031	-0.035	31.429	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.005	-0.004	25.304	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.059	0.035	26.298	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.001	0.004	26.872	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.963	0.975	28.866	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.048	-0.023	23.046	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.031	0.024	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.036	-0.015	25.504	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.011	-0.012	25.113	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.024	0.027	17.503	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.030	-0.011	22.827	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.008	0.010	25.070	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.095	-0.047	22.782	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.049	-0.018	19.244	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.017	-0.003	22.363	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.019	0.023	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.028	-0.020	25.864	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.043	-0.019	28.434	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.010	0.005	28.291	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.012	-0.016	29.278	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.805	0.910	30.072	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.004	-0.007	29.603	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.000	-0.015	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.033	0.004	34.815	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	HIS	0	-0.058	-0.042	36.280	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.005	0.010	33.416	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.021	-0.036	32.075	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.003	0.000	36.408	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.869	0.903	35.662	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.839	0.906	36.318	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.785	0.881	34.594	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.062	0.025	28.550	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.777	-0.869	33.432	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.855	-0.908	36.347	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.082	-0.036	29.814	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.015	-0.003	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.033	-0.002	28.399	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.012	0.001	32.480	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.028	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.005	0.005	33.886	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.768	-0.863	34.310	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.027	-0.027	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.050	-0.015	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.002	-0.004	32.108	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.925	-0.950	36.375	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.874	-0.933	33.414	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.019	0.019	33.479	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.029	-0.019	34.503	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.003	-0.002	33.999	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.015	0.016	32.882	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.776	-0.883	36.062	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.030	0.004	35.936	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.041	-0.036	37.499	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ILE	0	0.030	0.022	35.143	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.010	0.000	31.827	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.927	0.974	33.593	0.035	0.035	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.034	-0.024	35.533	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.026	0.017	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.010	0.002	30.083	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.003	0.010	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.019	0.008	32.882	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.034	0.010	27.761	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.811	-0.899	28.810	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.052	-0.023	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.018	-0.011	27.753	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.055	0.029	25.076	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.807	0.899	27.413	0.061	0.061	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.883	0.950	29.933	0.038	0.038	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.010	0.015	26.227	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.038	-0.016	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.884	0.943	19.025	0.085	0.085	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.042	-0.018	24.327	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.006	0.012	24.035	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.022	-0.021	24.779	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	HIS	0	0.061	0.069	25.459	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	CYM	-1	-0.832	-0.849	27.783	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.929	0.965	29.796	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.044	0.003	26.409	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.084	0.019	24.752	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.015	-0.007	21.764	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.041	0.012	24.695	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.892	0.922	27.770	0.013	0.013	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.024	-0.032	24.240	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.036	0.025	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	CYS	0	-0.079	-0.027	25.182	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.000	0.000	28.426	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.041	0.021	21.903	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.057	0.019	23.868	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.012	-0.004	24.867	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.019	-0.018	25.748	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.060	0.028	20.080	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.018	0.003	23.852	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	TYR	0	0.001	0.002	26.119	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.092	-0.059	24.272	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.005	-0.012	21.211	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	GLY	0	-0.066	-0.041	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.056	-0.020	18.224	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.039	0.020	23.659	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.026	0.002	24.266	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.016	-0.002	24.097	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.772	-0.843	20.612	-0.103	-0.103	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.090	-0.017	19.682	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.024	0.006	20.379	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.021	0.006	18.859	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.008	-0.013	13.497	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.005	-0.016	15.657	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.785	0.879	17.121	0.050	0.050	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.019	0.021	8.283	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.018	0.002	11.521	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.810	0.881	13.656	0.037	0.037	0.000	0.000	0.000	0.000
318	A	318	PRO	0	0.057	0.025	15.333	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.066	0.022	18.221	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.080	-0.012	20.425	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.037	-0.002	22.651	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.035	0.022	25.818	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.036	0.017	28.278	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.047	0.014	31.060	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.009	-0.027	29.574	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.021	0.032	26.774	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	327	HIS	0	0.052	0.026	29.280	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	TRP	0	-0.023	-0.006	30.252	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.011	-0.017	25.783	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	TYR	0	-0.005	-0.009	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.020	-0.008	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	HIS	1	0.827	0.912	33.202	0.037	0.037	0.000	0.000	0.000	0.000
333	A	333	GLN	0	0.035	0.028	28.950	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.016	-0.011	31.240	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.824	-0.890	33.887	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.034	0.000	29.598	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.868	0.945	28.160	0.072	0.072	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.838	-0.905	31.918	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	339	TRP	0	0.057	0.019	33.618	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.851	0.967	28.679	0.073	0.073	0.000	0.000	0.000	0.000
341	A	341	TYR	0	-0.077	-0.036	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	THR	0	-0.039	-0.038	37.430	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.090	-0.065	36.793	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.902	0.959	37.427	0.042	0.042	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.008	0.002	33.525	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.002	0.000	37.585	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.045	0.009	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.875	0.945	42.432	0.025	0.025	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.023	0.020	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.019	0.007	41.088	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.858	-0.947	41.429	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.048	-0.011	41.852	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.033	-0.021	36.555	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.006	0.004	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.051	0.029	39.279	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.096	-0.040	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.012	-0.016	36.797	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.004	0.005	36.705	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.012	-0.007	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.036	-0.002	38.250	0.002	0.002	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.015	-0.050	41.107	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.003	-0.019	40.552	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.818	-0.866	43.849	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.806	-0.879	45.279	-0.029	-0.029	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.018	-0.013	41.101	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.797	0.868	45.242	0.029	0.029	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.047	-0.011	48.013	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.001	0.009	44.682	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)