FMO DATABASE

FMODB ID: K91Q3

Calculation Name: 4Z9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z9P

Chain ID: A

ChEMBL ID:

UniProt ID: P18272

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	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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4334105.054992
FMO2-HF: Nuclear repulsion	4214715.930355
FMO2-HF: Total energy	-119389.124637
FMO2-MP2: Total energy	-119738.745101

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
-3.265	-1.572	-0.005	-0.653	-1.036	0.002

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.006

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	37	ARG	1	0.933	0.972	3.837	-3.653	-2.363	-0.002	-0.590	-0.698	0.002
4	A	38	GLN	0	0.006	-0.002	4.385	-0.215	0.050	-0.001	-0.040	-0.224	0.000
5	A	39	ARG	1	0.928	0.966	6.167	0.409	0.409	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.004	0.002	8.139	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	41	ILE	0	-0.005	0.002	11.536	0.035	0.035	0.000	0.000	0.000	0.000
8	A	42	PRO	0	0.002	0.000	14.416	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	43	VAL	0	0.025	0.021	18.050	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	44	TYR	0	-0.002	-0.014	20.667	0.005	0.005	0.000	0.000	0.000	0.000
11	A	45	GLN	0	-0.004	0.007	24.102	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	46	VAL	0	0.034	0.013	26.780	0.007	0.007	0.000	0.000	0.000	0.000
13	A	47	ASN	0	-0.016	-0.015	30.069	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	48	ASN	0	-0.017	-0.044	32.392	0.002	0.002	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.008	0.014	27.226	0.001	0.001	0.000	0.000	0.000	0.000
16	A	50	GLU	-1	-0.848	-0.904	31.016	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	51	GLU	-1	-0.655	-0.787	33.329	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	52	ILE	0	-0.004	-0.010	28.698	0.002	0.002	0.000	0.000	0.000	0.000
19	A	53	CYS	0	-0.070	-0.044	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	54	GLN	0	-0.012	-0.011	30.289	0.002	0.002	0.000	0.000	0.000	0.000
21	A	55	LEU	0	0.034	0.033	31.446	0.002	0.002	0.000	0.000	0.000	0.000
22	A	56	ILE	0	-0.069	-0.035	25.687	0.003	0.003	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.041	-0.014	28.746	0.000	0.000	0.000	0.000	0.000	0.000
24	A	58	GLN	0	0.032	0.010	30.601	0.004	0.004	0.000	0.000	0.000	0.000
25	A	59	ALA	0	0.015	0.005	28.931	0.003	0.003	0.000	0.000	0.000	0.000
26	A	60	PHE	0	-0.045	-0.048	22.577	0.003	0.003	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.868	-0.919	28.318	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	62	ALA	0	-0.032	-0.012	31.708	0.002	0.002	0.000	0.000	0.000	0.000
29	A	63	GLY	0	-0.045	-0.019	28.893	0.004	0.004	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.057	-0.032	26.714	0.007	0.007	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.847	-0.897	22.318	0.042	0.042	0.000	0.000	0.000	0.000
32	A	66	PHE	0	0.028	-0.006	22.126	0.007	0.007	0.000	0.000	0.000	0.000
33	A	67	GLN	0	-0.071	-0.063	19.399	0.023	0.023	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.893	-0.923	15.730	0.115	0.115	0.000	0.000	0.000	0.000
35	A	69	SER	0	-0.032	-0.013	16.703	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	70	ALA	0	-0.001	0.002	18.439	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.852	-0.923	14.018	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	72	SER	0	-0.011	-0.027	17.198	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	73	PHE	0	0.034	0.014	19.288	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	74	LEU	0	0.010	0.011	19.376	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	75	LEU	0	-0.022	0.000	17.176	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	76	MET	0	-0.016	-0.002	20.537	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.051	0.034	24.093	0.000	0.000	0.000	0.000	0.000	0.000
44	A	78	CYS	0	-0.072	-0.044	21.630	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	79	LEU	0	-0.036	-0.017	23.227	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	80	HIS	0	0.062	0.005	24.595	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	81	HIS	0	-0.051	-0.018	27.041	0.007	0.007	0.000	0.000	0.000	0.000
48	A	82	ALA	0	-0.015	-0.003	24.528	0.001	0.001	0.000	0.000	0.000	0.000
49	A	83	TYR	0	-0.039	-0.040	20.834	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	84	GLN	0	-0.047	-0.015	27.080	0.003	0.003	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.039	0.027	28.464	0.006	0.006	0.000	0.000	0.000	0.000
52	A	86	ASP	-1	-0.866	-0.923	28.001	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	87	TYR	0	0.030	-0.023	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.828	0.903	23.643	0.090	0.090	0.000	0.000	0.000	0.000
55	A	89	LEU	0	0.023	0.006	23.915	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	90	PHE	0	0.015	0.003	17.973	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.047	-0.009	18.892	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	92	GLU	-1	-0.849	-0.907	19.132	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	93	SER	0	0.013	0.018	19.930	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	94	GLY	0	0.014	-0.009	18.249	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	95	ALA	0	0.005	0.011	16.411	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.019	0.019	14.780	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.932	0.961	13.510	0.173	0.173	0.000	0.000	0.000	0.000
64	A	98	TYR	0	-0.013	0.004	11.003	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	99	LEU	0	0.000	0.006	9.968	-0.116	-0.116	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.902	-0.962	8.708	-0.509	-0.509	0.000	0.000	0.000	0.000
67	A	101	GLY	0	-0.024	0.000	8.774	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	102	HIS	1	0.739	0.848	5.943	0.705	0.705	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.042	0.036	4.344	-0.221	-0.131	-0.001	-0.021	-0.069	0.000
70	A	104	PHE	0	-0.020	-0.007	4.908	0.287	0.335	-0.001	-0.002	-0.045	0.000
71	A	105	ARG	1	0.873	0.913	8.589	0.071	0.071	0.000	0.000	0.000	0.000
72	A	106	PHE	0	0.027	0.024	11.594	0.070	0.070	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.823	-0.886	15.139	0.013	0.013	0.000	0.000	0.000	0.000
74	A	108	VAL	0	0.032	0.021	17.757	0.013	0.013	0.000	0.000	0.000	0.000
75	A	109	LYS	1	0.842	0.909	18.598	0.011	0.011	0.000	0.000	0.000	0.000
76	A	110	LYS	1	0.848	0.905	23.634	0.023	0.023	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.830	0.900	25.041	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.763	-0.865	29.341	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.030	-0.015	32.993	0.004	0.004	0.000	0.000	0.000	0.000
80	A	114	VAL	0	-0.061	-0.020	29.850	0.002	0.002	0.000	0.000	0.000	0.000
81	A	115	LYS	1	0.825	0.888	33.158	0.009	0.009	0.000	0.000	0.000	0.000
82	A	116	ARG	1	0.817	0.898	33.070	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	117	LEU	0	0.019	0.012	27.483	0.001	0.001	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.824	-0.924	28.028	0.014	0.014	0.000	0.000	0.000	0.000
85	A	119	GLU	-1	-0.808	-0.888	29.341	0.011	0.011	0.000	0.000	0.000	0.000
86	A	120	LEU	0	-0.019	-0.001	25.490	0.001	0.001	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.020	0.003	23.702	0.002	0.002	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.035	0.002	20.131	0.003	0.003	0.000	0.000	0.000	0.000
89	A	123	ALA	0	-0.012	-0.024	23.169	0.004	0.004	0.000	0.000	0.000	0.000
90	A	124	VAL	0	-0.024	-0.005	19.628	0.002	0.002	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.030	-0.002	21.546	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.044	-0.034	20.079	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.091	0.031	22.424	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.885	0.956	25.347	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	129	ASN	0	0.053	0.012	28.694	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	130	ILE	0	0.046	0.058	23.595	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	131	LYS	1	0.979	0.984	27.474	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	132	ARG	1	0.905	0.951	30.274	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	133	THR	0	-0.018	-0.026	30.575	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	134	LEU	0	0.003	-0.001	27.621	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	135	ALA	0	-0.006	0.002	32.183	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	136	ALA	0	-0.075	-0.031	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	137	MET	0	-0.052	-0.012	32.607	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	138	PRO	0	-0.017	0.004	36.413	0.001	0.001	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.869	-0.933	38.302	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.924	-0.948	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.878	-0.950	37.586	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	142	THR	0	-0.095	-0.057	37.044	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	143	THR	0	-0.036	-0.038	36.769	0.002	0.002	0.000	0.000	0.000	0.000
110	A	144	GLU	-1	-0.903	-0.940	38.122	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	145	ALA	0	-0.016	0.001	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	146	ASN	0	0.056	0.033	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	147	ALA	0	0.057	0.019	28.695	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.063	0.031	29.250	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	149	GLN	0	-0.010	-0.013	30.485	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	150	PHE	0	0.022	0.011	25.612	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.034	-0.020	24.133	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	152	SER	0	0.006	-0.013	27.044	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	153	PHE	0	0.020	0.013	29.616	0.000	0.000	0.000	0.000	0.000	0.000
120	A	154	ALA	0	0.019	-0.007	25.071	0.000	0.000	0.000	0.000	0.000	0.000
121	A	155	SER	0	-0.009	-0.021	25.271	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	156	LEU	0	-0.025	0.002	26.324	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	157	PHE	0	0.002	-0.007	25.860	0.002	0.002	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.007	-0.005	21.172	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	159	PRO	0	-0.014	-0.020	24.323	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	160	LYS	1	0.860	0.938	26.733	0.049	0.049	0.000	0.000	0.000	0.000
127	A	161	LEU	0	-0.007	0.025	20.696	0.005	0.005	0.000	0.000	0.000	0.000
128	A	162	VAL	0	-0.040	-0.034	19.792	0.007	0.007	0.000	0.000	0.000	0.000
129	A	163	VAL	0	-0.033	-0.009	22.789	0.004	0.004	0.000	0.000	0.000	0.000
130	A	164	GLY	0	0.028	0.022	26.005	0.007	0.007	0.000	0.000	0.000	0.000
131	A	165	GLU	-1	-0.740	-0.842	27.244	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	166	LYS	1	0.996	0.991	29.251	0.021	0.021	0.000	0.000	0.000	0.000
133	A	167	ALA	0	-0.018	-0.006	29.930	0.000	0.000	0.000	0.000	0.000	0.000
134	A	168	CYS	0	0.003	0.005	27.993	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	169	LEU	0	0.018	0.005	30.019	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.793	-0.863	32.709	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.822	0.898	30.766	0.062	0.062	0.000	0.000	0.000	0.000
138	A	172	VAL	0	0.034	0.017	30.585	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	173	GLN	0	0.023	0.004	33.216	0.000	0.000	0.000	0.000	0.000	0.000
140	A	174	ARG	1	0.858	0.910	36.222	0.043	0.043	0.000	0.000	0.000	0.000
141	A	175	GLN	0	0.013	0.022	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	176	ILE	0	0.025	0.011	34.828	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	177	GLN	0	-0.037	-0.022	37.397	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	VAL	0	-0.012	-0.011	38.094	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	HIS	0	0.012	-0.015	33.146	0.002	0.002	0.000	0.000	0.000	0.000
146	A	180	ALA	0	0.020	0.018	38.778	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	GLU	-1	-0.898	-0.934	41.852	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	182	GLN	0	-0.115	-0.053	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	183	GLY	0	0.000	0.010	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	LEU	0	-0.074	-0.020	35.529	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	185	ILE	0	-0.039	-0.034	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	GLN	0	0.004	0.013	38.676	0.002	0.002	0.000	0.000	0.000	0.000
153	A	187	TYR	0	-0.007	-0.029	32.777	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	PRO	0	0.072	0.041	36.743	0.002	0.002	0.000	0.000	0.000	0.000
155	A	189	THR	0	0.013	0.003	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	190	ALA	0	0.066	0.044	38.366	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TRP	0	-0.029	-0.043	32.745	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	192	GLN	0	-0.033	-0.029	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	193	SER	0	-0.028	-0.007	37.649	0.001	0.001	0.000	0.000	0.000	0.000
160	A	194	VAL	0	0.032	-0.009	35.911	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	195	GLY	0	0.014	0.008	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	196	HIS	0	0.080	0.065	32.403	0.003	0.003	0.000	0.000	0.000	0.000
163	A	197	MET	0	-0.036	-0.009	31.510	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	198	MET	0	-0.038	-0.020	30.257	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	199	VAL	0	0.012	0.024	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	ILE	0	0.040	0.023	26.928	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	201	PHE	0	-0.009	-0.007	25.439	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	202	ARG	1	0.793	0.850	24.407	0.000	0.000	0.000	0.000	0.000	0.000
169	A	203	LEU	0	0.028	0.042	21.764	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	MET	0	0.026	0.020	21.017	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.880	0.943	18.331	0.041	0.041	0.000	0.000	0.000	0.000
172	A	206	THR	0	-0.069	-0.037	18.070	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	207	ASN	0	0.020	-0.003	16.185	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	208	PHE	0	-0.014	0.002	10.830	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.038	0.021	13.794	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	210	ILE	0	0.050	0.024	15.361	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.822	0.898	16.295	0.124	0.124	0.000	0.000	0.000	0.000
178	A	212	PHE	0	-0.007	-0.004	13.529	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	213	LEU	0	0.025	0.005	16.221	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	214	LEU	0	0.025	0.021	18.822	0.007	0.007	0.000	0.000	0.000	0.000
181	A	215	ILE	0	-0.023	-0.024	18.011	0.005	0.005	0.000	0.000	0.000	0.000
182	A	216	HIS	0	0.012	0.004	18.015	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	217	GLN	0	0.018	-0.011	19.993	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	218	GLY	0	-0.019	-0.015	23.451	0.008	0.008	0.000	0.000	0.000	0.000
185	A	219	MET	0	-0.097	-0.047	19.669	0.009	0.009	0.000	0.000	0.000	0.000
186	A	220	HIS	1	0.722	0.832	20.242	0.184	0.184	0.000	0.000	0.000	0.000
187	A	221	MET	0	0.038	0.066	24.956	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	VAL	0	0.027	0.024	27.976	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	223	ALA	0	-0.005	-0.016	30.352	0.003	0.003	0.000	0.000	0.000	0.000
190	A	224	GLY	0	-0.001	-0.006	33.780	0.002	0.002	0.000	0.000	0.000	0.000
191	A	225	HIS	0	-0.052	-0.011	31.848	0.001	0.001	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.714	-0.855	32.804	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.057	0.031	34.126	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	228	ASN	0	-0.003	-0.014	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	ASP	-1	-0.757	-0.876	28.558	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	230	ALA	0	0.001	0.009	29.907	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	231	VAL	0	0.000	0.009	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	232	ILE	0	0.001	0.017	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	233	SER	0	0.019	-0.011	27.073	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	234	ASN	0	-0.037	-0.008	28.197	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.015	-0.027	27.251	0.002	0.002	0.000	0.000	0.000	0.000
202	A	236	VAL	0	-0.026	-0.012	22.762	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	237	ALA	0	-0.016	-0.016	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	238	GLN	0	-0.018	0.000	27.643	0.002	0.002	0.000	0.000	0.000	0.000
205	A	239	ALA	0	-0.032	-0.004	23.583	0.001	0.001	0.000	0.000	0.000	0.000
206	A	240	ARG	1	0.926	0.990	22.921	0.136	0.136	0.000	0.000	0.000	0.000
207	A	241	PHE	0	0.012	-0.016	21.709	0.010	0.010	0.000	0.000	0.000	0.000
208	A	242	SER	0	-0.029	-0.009	23.419	0.010	0.010	0.000	0.000	0.000	0.000
209	A	243	GLY	0	-0.010	-0.024	21.840	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	244	LEU	0	-0.044	-0.019	18.314	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	245	LEU	0	0.043	0.020	22.456	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	246	ILE	0	0.008	0.027	23.476	0.003	0.003	0.000	0.000	0.000	0.000
213	A	247	VAL	0	0.006	-0.001	20.964	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	LYS	1	0.904	0.961	24.373	0.100	0.100	0.000	0.000	0.000	0.000
215	A	249	THR	0	0.049	0.006	27.206	0.003	0.003	0.000	0.000	0.000	0.000
216	A	250	VAL	0	-0.002	0.001	27.242	0.004	0.004	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.054	-0.044	24.431	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.908	-0.944	28.985	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	253	HIS	0	-0.009	-0.012	31.952	0.004	0.004	0.000	0.000	0.000	0.000
220	A	254	ILE	0	-0.061	-0.026	31.587	0.004	0.004	0.000	0.000	0.000	0.000
221	A	255	LEU	0	-0.035	-0.009	29.319	0.002	0.002	0.000	0.000	0.000	0.000
222	A	256	GLN	0	0.031	0.003	32.560	0.004	0.004	0.000	0.000	0.000	0.000
223	A	257	LYS	1	0.890	0.951	35.724	0.055	0.055	0.000	0.000	0.000	0.000
224	A	258	THR	0	-0.029	-0.017	38.473	0.003	0.003	0.000	0.000	0.000	0.000
225	A	259	GLU	-1	-0.757	-0.832	41.692	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	260	ARG	1	0.835	0.889	40.281	0.051	0.051	0.000	0.000	0.000	0.000
227	A	261	GLY	0	0.043	0.013	37.032	0.000	0.000	0.000	0.000	0.000	0.000
228	A	262	VAL	0	-0.019	0.003	32.014	0.001	0.001	0.000	0.000	0.000	0.000
229	A	263	ARG	1	0.824	0.885	34.873	0.056	0.056	0.000	0.000	0.000	0.000
230	A	264	LEU	0	0.015	0.019	30.577	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	265	HIS	0	0.093	0.055	34.502	0.004	0.004	0.000	0.000	0.000	0.000
232	A	266	PRO	0	-0.004	-0.017	36.859	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.035	0.020	38.099	0.001	0.001	0.000	0.000	0.000	0.000
234	A	268	ALA	0	0.006	0.002	33.019	0.001	0.001	0.000	0.000	0.000	0.000
235	A	269	ARG	1	0.871	0.928	33.876	0.052	0.052	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.029	0.002	36.268	0.002	0.002	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.044	0.001	35.456	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	272	LYS	1	0.911	0.967	34.559	0.030	0.030	0.000	0.000	0.000	0.000
239	A	273	VAL	0	0.072	0.059	31.811	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.958	0.977	30.944	0.058	0.058	0.000	0.000	0.000	0.000
241	A	275	ASN	0	0.019	0.005	28.673	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	276	GLU	-1	-0.725	-0.839	26.910	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	277	VAL	0	0.029	0.017	26.248	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	278	ASN	0	-0.016	-0.015	25.611	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	279	SER	0	-0.003	-0.003	22.585	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	280	PHE	0	0.040	0.022	21.491	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.909	0.954	21.885	0.097	0.097	0.000	0.000	0.000	0.000
248	A	282	ALA	0	-0.016	-0.006	19.179	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	283	ALA	0	0.015	0.003	17.346	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	284	LEU	0	0.026	0.010	17.212	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	285	SER	0	-0.002	0.004	17.983	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	286	SER	0	-0.044	-0.028	12.556	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	287	LEU	0	-0.028	-0.003	13.697	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	288	ALA	0	0.032	-0.002	15.735	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.834	0.922	12.075	0.331	0.331	0.000	0.000	0.000	0.000
256	A	290	HIS	0	-0.015	0.000	9.334	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	291	GLY	0	0.018	0.013	13.594	0.012	0.012	0.000	0.000	0.000	0.000
258	A	292	GLU	-1	-0.807	-0.900	16.926	-0.209	-0.209	0.000	0.000	0.000	0.000
259	A	293	TYR	0	0.027	0.008	14.475	0.007	0.007	0.000	0.000	0.000	0.000
260	A	294	ALA	0	-0.012	0.009	16.228	0.005	0.005	0.000	0.000	0.000	0.000
261	A	295	PRO	0	-0.041	-0.028	17.117	0.011	0.011	0.000	0.000	0.000	0.000
262	A	296	PHE	0	0.050	0.016	17.622	0.020	0.020	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.023	0.019	14.351	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	298	ARG	1	0.873	0.937	14.620	0.116	0.116	0.000	0.000	0.000	0.000
265	A	299	LEU	0	0.023	0.011	16.995	0.010	0.010	0.000	0.000	0.000	0.000
266	A	300	LEU	0	-0.001	0.000	13.123	0.010	0.010	0.000	0.000	0.000	0.000
267	A	301	ASN	0	-0.051	-0.022	12.194	0.004	0.004	0.000	0.000	0.000	0.000
268	A	302	LEU	0	0.030	0.032	9.807	-0.037	-0.037	0.000	0.000	0.000	0.000
269	A	303	SER	0	0.035	0.003	6.752	0.017	0.017	0.000	0.000	0.000	0.000
270	A	304	GLY	0	0.020	0.013	8.866	0.010	0.010	0.000	0.000	0.000	0.000
271	A	305	VAL	0	0.018	0.012	11.976	0.049	0.049	0.000	0.000	0.000	0.000
272	A	306	ASN	0	0.006	-0.009	14.117	0.015	0.015	0.000	0.000	0.000	0.000
273	A	307	ASN	0	-0.055	-0.019	14.266	0.042	0.042	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.019	-0.022	17.536	0.008	0.008	0.000	0.000	0.000	0.000
275	A	309	GLU	-1	-0.877	-0.933	19.942	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	310	HIS	0	0.034	0.023	21.599	0.006	0.006	0.000	0.000	0.000	0.000
277	A	311	GLY	0	0.019	0.009	25.245	0.003	0.003	0.000	0.000	0.000	0.000
278	A	312	LEU	0	-0.060	-0.026	20.607	0.005	0.005	0.000	0.000	0.000	0.000
279	A	313	PHE	0	-0.080	-0.032	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	314	PRO	0	0.056	0.037	27.627	0.000	0.000	0.000	0.000	0.000	0.000
281	A	315	GLN	0	-0.044	-0.056	31.172	0.004	0.004	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.027	-0.026	27.745	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	SER	0	-0.008	-0.016	29.997	0.000	0.000	0.000	0.000	0.000	0.000
284	A	318	ALA	0	0.016	0.010	31.629	0.001	0.001	0.000	0.000	0.000	0.000
285	A	319	ILE	0	-0.035	-0.026	34.556	0.002	0.002	0.000	0.000	0.000	0.000
286	A	320	ALA	0	0.001	-0.001	32.409	0.001	0.001	0.000	0.000	0.000	0.000
287	A	321	LEU	0	0.006	0.007	34.461	0.001	0.001	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.000	0.009	36.382	0.002	0.002	0.000	0.000	0.000	0.000
289	A	323	VAL	0	-0.080	-0.032	37.085	0.002	0.002	0.000	0.000	0.000	0.000
290	A	324	ALA	0	-0.044	-0.017	35.945	0.000	0.000	0.000	0.000	0.000	0.000
291	A	325	THR	0	-0.055	-0.026	38.095	0.002	0.002	0.000	0.000	0.000	0.000
292	A	335	ASN	0	0.023	-0.013	21.153	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	336	VAL	0	0.024	0.002	19.312	0.006	0.006	0.000	0.000	0.000	0.000
294	A	337	GLY	0	0.009	0.001	20.919	0.002	0.002	0.000	0.000	0.000	0.000
295	A	338	GLU	-1	-0.851	-0.902	21.440	-0.140	-0.140	0.000	0.000	0.000	0.000
296	A	339	GLN	0	0.043	0.013	24.803	0.000	0.000	0.000	0.000	0.000	0.000
297	A	340	TYR	0	-0.013	-0.004	21.398	0.006	0.006	0.000	0.000	0.000	0.000
298	A	341	GLN	0	0.006	0.003	22.456	0.011	0.011	0.000	0.000	0.000	0.000
299	A	342	GLN	0	0.039	0.020	25.970	0.005	0.005	0.000	0.000	0.000	0.000
300	A	343	LEU	0	0.032	0.021	24.368	0.007	0.007	0.000	0.000	0.000	0.000
301	A	344	ARG	1	0.883	0.934	24.937	0.131	0.131	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.898	-0.930	27.366	-0.081	-0.081	0.000	0.000	0.000	0.000
303	A	346	ALA	0	0.025	0.009	30.936	0.006	0.006	0.000	0.000	0.000	0.000
304	A	347	ALA	0	-0.039	-0.038	28.763	0.006	0.006	0.000	0.000	0.000	0.000
305	A	348	THR	0	-0.113	-0.068	29.729	0.003	0.003	0.000	0.000	0.000	0.000
306	A	349	GLU	-1	-0.854	-0.907	31.845	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	350	ALA	0	-0.022	0.003	33.801	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:35:ALA)