FMO DATABASE

FMODB ID: 3QRRL

Calculation Name: 2WZP-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZP

Chain ID: R

ChEMBL ID:

UniProt ID: D3WAD3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6370421.219124
FMO2-HF: Nuclear repulsion	6221328.306004
FMO2-HF: Total energy	-149092.913119
FMO2-MP2: Total energy	-149532.734256

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(R:1:MET)

Summations of interaction energy for fragment #1(R:1:MET)

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.
-15.446	-8.034	5.701	-5.039	-8.077	-0.026

Interaction energy analysis for fragmet #1(R:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.021

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	R	3	GLU	-1	-0.783	-0.870	3.796	-2.102	-0.412	-0.018	-0.747	-0.925	0.003
4	R	4	ALA	0	0.028	-0.002	6.407	0.066	0.066	0.000	0.000	0.000	0.000
5	R	5	ASN	0	-0.035	-0.005	9.157	0.185	0.185	0.000	0.000	0.000	0.000
6	R	6	VAL	0	0.067	0.033	11.790	-0.037	-0.037	0.000	0.000	0.000	0.000
7	R	7	TYR	0	-0.040	-0.042	14.412	0.105	0.105	0.000	0.000	0.000	0.000
8	R	8	ASP	-1	-0.797	-0.878	18.219	-0.284	-0.284	0.000	0.000	0.000	0.000
9	R	9	ASN	0	-0.001	-0.016	21.347	0.009	0.009	0.000	0.000	0.000	0.000
10	R	10	PHE	0	0.017	0.004	19.947	0.026	0.026	0.000	0.000	0.000	0.000
11	R	11	ASN	0	0.076	0.019	24.685	0.008	0.008	0.000	0.000	0.000	0.000
12	R	12	PRO	0	0.030	0.021	28.061	0.012	0.012	0.000	0.000	0.000	0.000
13	R	13	ASN	0	-0.012	-0.007	30.907	0.012	0.012	0.000	0.000	0.000	0.000
14	R	14	TYR	0	-0.031	-0.005	29.198	0.017	0.017	0.000	0.000	0.000	0.000
15	R	15	TYR	0	0.043	0.000	25.171	0.013	0.013	0.000	0.000	0.000	0.000
16	R	16	ASN	0	0.013	0.014	30.955	0.002	0.002	0.000	0.000	0.000	0.000
17	R	17	ILE	0	0.001	0.006	33.914	0.011	0.011	0.000	0.000	0.000	0.000
18	R	18	SER	0	-0.021	-0.023	35.344	-0.008	-0.008	0.000	0.000	0.000	0.000
19	R	19	ASP	-1	-0.789	-0.866	35.725	-0.115	-0.115	0.000	0.000	0.000	0.000
20	R	20	PHE	0	0.043	0.039	31.846	0.007	0.007	0.000	0.000	0.000	0.000
21	R	21	SER	0	-0.003	-0.005	35.655	0.001	0.001	0.000	0.000	0.000	0.000
22	R	22	MET	0	0.006	0.033	34.281	-0.004	-0.004	0.000	0.000	0.000	0.000
23	R	23	PRO	0	0.029	0.013	34.616	0.008	0.008	0.000	0.000	0.000	0.000
24	R	24	ASN	0	-0.016	-0.008	37.343	0.004	0.004	0.000	0.000	0.000	0.000
25	R	25	GLY	0	0.010	0.011	39.909	0.005	0.005	0.000	0.000	0.000	0.000
26	R	26	LYS	1	0.808	0.890	39.191	0.118	0.118	0.000	0.000	0.000	0.000
27	R	27	LYS	1	0.841	0.901	39.095	0.092	0.092	0.000	0.000	0.000	0.000
28	R	28	GLU	-1	-0.816	-0.901	34.900	-0.146	-0.146	0.000	0.000	0.000	0.000
29	R	29	LYS	1	0.888	0.946	33.257	0.170	0.170	0.000	0.000	0.000	0.000
30	R	30	ARG	1	0.822	0.894	30.634	0.138	0.138	0.000	0.000	0.000	0.000
31	R	31	GLY	0	0.029	0.029	28.260	-0.011	-0.011	0.000	0.000	0.000	0.000
32	R	32	LEU	0	-0.035	-0.008	22.705	0.007	0.007	0.000	0.000	0.000	0.000
33	R	33	PRO	0	-0.004	0.005	21.749	0.015	0.015	0.000	0.000	0.000	0.000
34	R	34	ILE	0	0.019	0.003	18.760	-0.026	-0.026	0.000	0.000	0.000	0.000
35	R	35	PRO	0	-0.038	-0.031	14.807	0.008	0.008	0.000	0.000	0.000	0.000
36	R	36	LYS	1	0.798	0.884	16.580	0.373	0.373	0.000	0.000	0.000	0.000
37	R	37	ALA	0	-0.013	-0.014	12.504	0.053	0.053	0.000	0.000	0.000	0.000
38	R	38	ARG	1	0.782	0.880	7.637	0.780	0.780	0.000	0.000	0.000	0.000
39	R	39	CYS	0	-0.043	-0.006	7.326	0.190	0.190	0.000	0.000	0.000	0.000
40	R	40	GLN	0	-0.007	-0.026	2.184	-0.505	-0.528	2.809	-0.654	-2.133	0.000
41	R	41	VAL	0	-0.023	-0.010	3.616	0.487	0.953	0.003	-0.119	-0.350	0.000
42	R	42	ILE	0	0.028	0.006	2.473	-4.662	-2.357	2.394	-1.987	-2.712	-0.018
43	R	43	ASN	0	-0.045	-0.029	4.288	0.355	0.375	-0.001	-0.019	-0.001	0.000
44	R	44	TYR	0	-0.044	-0.023	2.622	-0.154	0.833	0.260	-0.509	-0.739	-0.001
45	R	45	GLU	-1	-0.916	-0.954	7.826	-0.794	-0.794	0.000	0.000	0.000	0.000
46	R	46	LEU	0	-0.031	-0.010	7.606	0.124	0.124	0.000	0.000	0.000	0.000
47	R	47	TRP	0	0.007	-0.011	11.527	0.024	0.024	0.000	0.000	0.000	0.000
48	R	48	GLU	-1	-0.843	-0.931	15.093	-0.707	-0.707	0.000	0.000	0.000	0.000
49	R	49	THR	0	-0.063	-0.054	16.337	0.027	0.027	0.000	0.000	0.000	0.000
50	R	50	GLY	0	0.016	0.013	19.076	0.027	0.027	0.000	0.000	0.000	0.000
51	R	51	TYR	0	-0.106	-0.050	20.036	0.050	0.050	0.000	0.000	0.000	0.000
52	R	52	LEU	0	-0.035	-0.021	21.572	0.035	0.035	0.000	0.000	0.000	0.000
53	R	53	TYR	0	0.011	0.003	18.633	0.031	0.031	0.000	0.000	0.000	0.000
54	R	54	THR	0	0.013	0.019	18.130	-0.007	-0.007	0.000	0.000	0.000	0.000
55	R	55	SER	0	0.009	0.013	12.813	-0.047	-0.047	0.000	0.000	0.000	0.000
56	R	56	SER	0	-0.031	-0.011	12.360	0.120	0.120	0.000	0.000	0.000	0.000
57	R	57	ALA	0	0.037	0.010	7.784	-0.228	-0.228	0.000	0.000	0.000	0.000
58	R	58	THR	0	0.027	0.041	8.050	0.205	0.205	0.000	0.000	0.000	0.000
59	R	59	LEU	0	-0.005	-0.005	7.399	-0.366	-0.366	0.000	0.000	0.000	0.000
60	R	60	THR	0	-0.025	-0.007	4.418	0.040	0.129	-0.001	-0.006	-0.082	0.000
61	R	61	VAL	0	0.001	0.005	7.570	0.187	0.187	0.000	0.000	0.000	0.000
62	R	62	SER	0	-0.008	0.006	11.005	-0.062	-0.062	0.000	0.000	0.000	0.000
63	R	63	VAL	0	-0.035	-0.007	13.129	-0.006	-0.006	0.000	0.000	0.000	0.000
64	R	64	GLU	-1	-0.925	-0.965	15.810	-0.222	-0.222	0.000	0.000	0.000	0.000
65	R	65	VAL	0	0.005	-0.001	19.278	-0.035	-0.035	0.000	0.000	0.000	0.000
66	R	66	GLY	0	0.000	0.005	20.959	0.034	0.034	0.000	0.000	0.000	0.000
67	R	67	ASP	-1	-0.761	-0.872	17.248	-0.394	-0.394	0.000	0.000	0.000	0.000
68	R	68	ILE	0	-0.093	-0.042	17.640	-0.027	-0.027	0.000	0.000	0.000	0.000
69	R	69	VAL	0	0.026	0.008	11.307	-0.010	-0.010	0.000	0.000	0.000	0.000
70	R	70	GLN	0	-0.008	0.002	13.635	0.033	0.033	0.000	0.000	0.000	0.000
71	R	71	ILE	0	-0.007	0.001	7.517	-0.069	-0.069	0.000	0.000	0.000	0.000
72	R	72	LEU	0	-0.019	-0.011	9.094	0.242	0.242	0.000	0.000	0.000	0.000
73	R	73	PHE	0	0.057	0.012	7.731	-0.665	-0.665	0.000	0.000	0.000	0.000
74	R	74	PRO	0	-0.013	0.013	7.307	0.326	0.326	0.000	0.000	0.000	0.000
75	R	75	GLU	-1	-0.826	-0.909	10.201	-0.928	-0.928	0.000	0.000	0.000	0.000
76	R	76	VAL	0	-0.012	-0.007	12.755	-0.015	-0.015	0.000	0.000	0.000	0.000
77	R	77	VAL	0	0.038	0.026	16.286	0.000	0.000	0.000	0.000	0.000	0.000
78	R	78	PRO	0	-0.098	-0.043	18.684	0.039	0.039	0.000	0.000	0.000	0.000
79	R	79	ILE	0	0.026	0.009	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
80	R	80	GLU	-1	-0.817	-0.878	24.721	-0.153	-0.153	0.000	0.000	0.000	0.000
81	R	81	GLU	-1	-0.788	-0.884	27.150	-0.251	-0.251	0.000	0.000	0.000	0.000
82	R	82	ALA	0	0.014	-0.006	29.545	0.007	0.007	0.000	0.000	0.000	0.000
83	R	83	LEU	0	-0.047	-0.014	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
84	R	84	GLY	0	0.032	0.015	34.963	0.001	0.001	0.000	0.000	0.000	0.000
85	R	85	LYS	1	0.877	0.929	27.899	0.200	0.200	0.000	0.000	0.000	0.000
86	R	86	LYS	1	0.911	0.948	27.941	0.144	0.144	0.000	0.000	0.000	0.000
87	R	87	LYS	1	0.822	0.900	23.176	0.314	0.314	0.000	0.000	0.000	0.000
88	R	88	LYS	1	0.934	0.971	20.387	0.228	0.228	0.000	0.000	0.000	0.000
89	R	89	LEU	0	-0.002	-0.003	18.569	0.025	0.025	0.000	0.000	0.000	0.000
90	R	90	ASN	0	0.066	0.026	15.175	0.028	0.028	0.000	0.000	0.000	0.000
91	R	91	LEU	0	-0.037	-0.004	11.483	0.045	0.045	0.000	0.000	0.000	0.000
92	R	92	ASP	-1	-0.806	-0.898	12.513	-1.023	-1.023	0.000	0.000	0.000	0.000
93	R	93	MET	0	-0.065	-0.020	12.114	0.056	0.056	0.000	0.000	0.000	0.000
94	R	94	VAL	0	-0.003	0.002	13.182	-0.086	-0.086	0.000	0.000	0.000	0.000
95	R	95	TYR	0	-0.013	-0.033	11.989	0.010	0.010	0.000	0.000	0.000	0.000
96	R	96	LEU	0	-0.008	0.005	16.594	0.014	0.014	0.000	0.000	0.000	0.000
97	R	97	VAL	0	0.007	-0.001	15.401	-0.037	-0.037	0.000	0.000	0.000	0.000
98	R	98	THR	0	-0.004	-0.022	17.899	0.043	0.043	0.000	0.000	0.000	0.000
99	R	99	ASP	-1	-0.931	-0.970	18.731	-0.310	-0.310	0.000	0.000	0.000	0.000
100	R	100	VAL	0	-0.040	-0.019	15.830	-0.076	-0.076	0.000	0.000	0.000	0.000
101	R	101	ASP	-1	-0.766	-0.828	16.489	-0.330	-0.330	0.000	0.000	0.000	0.000
102	R	102	GLU	-1	-0.904	-0.987	17.481	-0.214	-0.214	0.000	0.000	0.000	0.000
103	R	103	SER	0	-0.168	-0.092	14.706	0.027	0.027	0.000	0.000	0.000	0.000
104	R	104	ASN	0	-0.033	-0.045	10.948	0.009	0.009	0.000	0.000	0.000	0.000
105	R	105	LYS	1	0.899	0.959	12.061	0.533	0.533	0.000	0.000	0.000	0.000
106	R	106	ALA	0	0.029	0.014	12.508	0.070	0.070	0.000	0.000	0.000	0.000
107	R	107	THR	0	-0.012	-0.011	13.700	-0.091	-0.091	0.000	0.000	0.000	0.000
108	R	108	LEU	0	-0.056	-0.030	11.437	0.017	0.017	0.000	0.000	0.000	0.000
109	R	109	LYS	1	0.866	0.906	15.927	0.361	0.361	0.000	0.000	0.000	0.000
110	R	110	ASN	0	-0.033	-0.026	16.712	0.002	0.002	0.000	0.000	0.000	0.000
111	R	111	TYR	0	0.040	-0.028	18.984	0.055	0.055	0.000	0.000	0.000	0.000
112	R	112	PHE	0	0.045	0.014	20.928	0.044	0.044	0.000	0.000	0.000	0.000
113	R	113	TRP	0	0.010	-0.010	22.100	0.056	0.056	0.000	0.000	0.000	0.000
114	R	114	ALA	0	-0.015	0.000	22.263	0.025	0.025	0.000	0.000	0.000	0.000
115	R	115	MET	0	-0.052	-0.010	24.309	0.024	0.024	0.000	0.000	0.000	0.000
116	R	116	ILE	0	-0.030	-0.020	26.628	0.024	0.024	0.000	0.000	0.000	0.000
117	R	117	GLU	-1	-0.817	-0.881	25.366	-0.308	-0.308	0.000	0.000	0.000	0.000
118	R	118	SER	0	-0.035	-0.030	29.506	0.011	0.011	0.000	0.000	0.000	0.000
119	R	119	LEU	0	-0.015	0.030	32.865	0.013	0.013	0.000	0.000	0.000	0.000
120	R	120	ASP	-1	-0.846	-0.924	34.845	-0.172	-0.172	0.000	0.000	0.000	0.000
121	R	121	VAL	0	-0.047	-0.034	36.711	0.003	0.003	0.000	0.000	0.000	0.000
122	R	122	PRO	0	0.053	0.028	39.501	0.003	0.003	0.000	0.000	0.000	0.000
123	R	123	ASN	0	0.104	0.049	42.822	-0.007	-0.007	0.000	0.000	0.000	0.000
124	R	124	ALA	0	-0.034	-0.012	44.515	-0.001	-0.001	0.000	0.000	0.000	0.000
125	R	125	ILE	0	0.021	0.015	40.223	0.003	0.003	0.000	0.000	0.000	0.000
126	R	126	THR	0	-0.045	-0.027	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
127	R	127	LYS	1	0.985	0.984	43.193	0.102	0.102	0.000	0.000	0.000	0.000
128	R	128	THR	0	-0.010	0.006	45.079	0.003	0.003	0.000	0.000	0.000	0.000
129	R	129	THR	0	0.056	0.012	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
130	R	130	ASN	0	0.011	-0.005	37.280	-0.007	-0.007	0.000	0.000	0.000	0.000
131	R	131	PHE	0	0.022	0.019	37.406	-0.008	-0.008	0.000	0.000	0.000	0.000
132	R	132	ALA	0	-0.004	0.004	38.117	-0.004	-0.004	0.000	0.000	0.000	0.000
133	R	133	ILE	0	-0.009	0.002	36.162	-0.001	-0.001	0.000	0.000	0.000	0.000
134	R	134	ILE	0	-0.013	-0.009	32.269	-0.006	-0.006	0.000	0.000	0.000	0.000
135	R	135	ASP	-1	-0.860	-0.898	34.262	-0.172	-0.172	0.000	0.000	0.000	0.000
136	R	136	TYR	0	-0.044	-0.022	36.623	0.003	0.003	0.000	0.000	0.000	0.000
137	R	137	LEU	0	-0.024	-0.035	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
138	R	138	ILE	0	-0.025	0.004	29.541	-0.014	-0.014	0.000	0.000	0.000	0.000
139	R	139	ASP	-1	-0.719	-0.845	32.181	-0.158	-0.158	0.000	0.000	0.000	0.000
140	R	140	PRO	0	-0.009	0.012	31.350	0.000	0.000	0.000	0.000	0.000	0.000
141	R	141	ASN	0	-0.106	-0.064	32.799	0.007	0.007	0.000	0.000	0.000	0.000
142	R	142	LYS	1	0.778	0.871	34.882	0.179	0.179	0.000	0.000	0.000	0.000
143	R	143	ASN	0	-0.059	-0.027	29.785	-0.006	-0.006	0.000	0.000	0.000	0.000
144	R	144	ASN	0	0.078	0.040	28.418	0.019	0.019	0.000	0.000	0.000	0.000
145	R	145	LEU	0	-0.054	-0.019	23.015	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	146	MET	0	-0.046	0.008	26.608	0.018	0.018	0.000	0.000	0.000	0.000
147	R	147	SER	0	0.045	0.012	26.218	-0.023	-0.023	0.000	0.000	0.000	0.000
148	R	148	TYR	0	-0.047	-0.048	26.581	0.016	0.016	0.000	0.000	0.000	0.000
149	R	149	GLY	0	0.034	0.022	29.792	0.012	0.012	0.000	0.000	0.000	0.000
150	R	150	TYR	0	-0.079	-0.076	28.845	-0.026	-0.026	0.000	0.000	0.000	0.000
151	R	151	PHE	0	-0.032	-0.005	28.356	0.017	0.017	0.000	0.000	0.000	0.000
152	R	152	PHE	0	0.057	0.006	29.472	-0.015	-0.015	0.000	0.000	0.000	0.000
153	R	153	ASN	0	-0.016	0.019	31.579	0.020	0.020	0.000	0.000	0.000	0.000
154	R	154	SER	0	0.042	-0.012	34.422	-0.006	-0.006	0.000	0.000	0.000	0.000
155	R	155	SER	0	-0.050	-0.031	37.140	0.001	0.001	0.000	0.000	0.000	0.000
156	R	156	ILE	0	-0.009	-0.002	31.732	0.005	0.005	0.000	0.000	0.000	0.000
157	R	157	PHE	0	0.029	0.017	31.484	0.002	0.002	0.000	0.000	0.000	0.000
158	R	158	ALA	0	-0.010	0.000	37.392	0.005	0.005	0.000	0.000	0.000	0.000
159	R	159	GLY	0	0.017	0.019	40.381	0.008	0.008	0.000	0.000	0.000	0.000
160	R	160	LYS	1	0.789	0.879	41.837	0.120	0.120	0.000	0.000	0.000	0.000
161	R	161	ALA	0	-0.001	0.020	40.729	-0.005	-0.005	0.000	0.000	0.000	0.000
162	R	162	THR	0	0.039	0.033	39.154	0.005	0.005	0.000	0.000	0.000	0.000
163	R	163	ILE	0	-0.007	0.003	41.438	-0.004	-0.004	0.000	0.000	0.000	0.000
164	R	164	ASN	0	-0.005	-0.012	40.167	-0.013	-0.013	0.000	0.000	0.000	0.000
165	R	165	ARG	1	0.927	0.951	36.911	0.174	0.174	0.000	0.000	0.000	0.000
166	R	166	LYS	1	0.809	0.873	42.405	0.122	0.122	0.000	0.000	0.000	0.000
167	R	167	ALA	0	0.010	0.027	45.384	0.004	0.004	0.000	0.000	0.000	0.000
168	R	168	GLU	-1	-0.800	-0.866	43.988	-0.118	-0.118	0.000	0.000	0.000	0.000
169	R	169	THR	0	-0.011	-0.018	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
170	R	170	SER	0	-0.044	-0.012	37.788	0.000	0.000	0.000	0.000	0.000	0.000
171	R	171	SER	0	0.094	0.047	33.816	-0.003	-0.003	0.000	0.000	0.000	0.000
172	R	172	ALA	0	0.025	-0.013	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
173	R	173	HIS	0	0.021	0.013	27.918	-0.021	-0.021	0.000	0.000	0.000	0.000
174	R	174	ASP	-1	-0.832	-0.924	31.003	-0.222	-0.222	0.000	0.000	0.000	0.000
175	R	175	VAL	0	-0.022	-0.018	33.500	0.002	0.002	0.000	0.000	0.000	0.000
176	R	176	ALA	0	0.014	0.022	30.123	0.003	0.003	0.000	0.000	0.000	0.000
177	R	177	LYS	1	0.903	0.961	28.587	0.248	0.248	0.000	0.000	0.000	0.000
178	R	178	ARG	1	0.784	0.897	30.912	0.167	0.167	0.000	0.000	0.000	0.000
179	R	179	ILE	0	-0.002	-0.010	33.796	0.004	0.004	0.000	0.000	0.000	0.000
180	R	180	PHE	0	-0.002	-0.004	27.605	0.005	0.005	0.000	0.000	0.000	0.000
181	R	181	SER	0	0.013	0.009	31.154	-0.008	-0.008	0.000	0.000	0.000	0.000
182	R	182	LYS	1	0.803	0.919	32.297	0.162	0.162	0.000	0.000	0.000	0.000
183	R	183	VAL	0	-0.024	-0.021	31.757	0.007	0.007	0.000	0.000	0.000	0.000
184	R	184	GLN	0	-0.046	-0.027	30.578	-0.005	-0.005	0.000	0.000	0.000	0.000
185	R	185	PHE	0	-0.018	-0.007	27.483	-0.002	-0.002	0.000	0.000	0.000	0.000
186	R	186	GLN	0	0.005	-0.006	24.042	0.006	0.006	0.000	0.000	0.000	0.000
187	R	187	PRO	0	-0.029	0.002	24.370	-0.002	-0.002	0.000	0.000	0.000	0.000
188	R	188	THR	0	0.019	0.006	20.318	-0.020	-0.020	0.000	0.000	0.000	0.000
189	R	189	THR	0	-0.010	-0.013	19.734	0.042	0.042	0.000	0.000	0.000	0.000
190	R	190	THR	0	-0.007	-0.006	19.246	-0.065	-0.065	0.000	0.000	0.000	0.000
191	R	191	ILE	0	0.007	0.004	17.718	0.038	0.038	0.000	0.000	0.000	0.000
192	R	192	GLN	0	-0.061	-0.032	20.010	-0.031	-0.031	0.000	0.000	0.000	0.000
193	R	193	HIS	0	0.039	0.029	20.978	0.032	0.032	0.000	0.000	0.000	0.000
194	R	194	ALA	0	0.004	-0.006	24.551	-0.002	-0.002	0.000	0.000	0.000	0.000
195	R	195	PRO	0	-0.015	-0.006	27.856	0.009	0.009	0.000	0.000	0.000	0.000
196	R	196	SER	0	-0.041	-0.009	28.788	0.009	0.009	0.000	0.000	0.000	0.000
197	R	197	GLU	-1	-0.855	-0.934	31.250	-0.098	-0.098	0.000	0.000	0.000	0.000
198	R	198	THR	0	-0.063	-0.037	32.560	0.005	0.005	0.000	0.000	0.000	0.000
199	R	199	ASP	-1	-0.855	-0.930	31.385	-0.164	-0.164	0.000	0.000	0.000	0.000
200	R	200	PRO	0	0.026	0.017	29.200	-0.007	-0.007	0.000	0.000	0.000	0.000
201	R	201	ARG	1	0.754	0.861	27.390	0.160	0.160	0.000	0.000	0.000	0.000
202	R	202	ASN	0	0.010	0.023	20.527	-0.013	-0.013	0.000	0.000	0.000	0.000
203	R	203	LEU	0	-0.045	-0.029	24.710	0.008	0.008	0.000	0.000	0.000	0.000
204	R	204	LEU	0	0.043	0.027	21.403	-0.028	-0.028	0.000	0.000	0.000	0.000
205	R	205	PHE	0	-0.048	-0.024	23.852	0.033	0.033	0.000	0.000	0.000	0.000
206	R	206	ILE	0	0.036	0.029	23.855	-0.038	-0.038	0.000	0.000	0.000	0.000
207	R	207	ASN	0	-0.018	-0.010	24.039	0.007	0.007	0.000	0.000	0.000	0.000
208	R	208	PHE	0	0.062	0.026	25.680	-0.018	-0.018	0.000	0.000	0.000	0.000
209	R	209	ALA	0	0.005	-0.002	25.139	0.024	0.024	0.000	0.000	0.000	0.000
210	R	210	SER	0	0.058	0.021	24.927	-0.018	-0.018	0.000	0.000	0.000	0.000
211	R	211	ARG	1	0.806	0.869	23.240	0.285	0.285	0.000	0.000	0.000	0.000
212	R	212	ASN	0	-0.105	-0.053	26.193	0.017	0.017	0.000	0.000	0.000	0.000
213	R	213	TRP	0	0.057	0.030	29.983	-0.007	-0.007	0.000	0.000	0.000	0.000
214	R	214	ASN	0	-0.015	0.006	32.158	-0.002	-0.002	0.000	0.000	0.000	0.000
215	R	215	ARG	1	0.860	0.901	28.497	0.247	0.247	0.000	0.000	0.000	0.000
216	R	216	LYS	1	0.877	0.942	31.644	0.164	0.164	0.000	0.000	0.000	0.000
217	R	217	ARG	1	0.844	0.931	31.323	0.174	0.174	0.000	0.000	0.000	0.000
218	R	218	ILE	0	0.010	0.014	26.544	0.011	0.011	0.000	0.000	0.000	0.000
219	R	219	THR	0	-0.021	-0.007	30.403	-0.003	-0.003	0.000	0.000	0.000	0.000
220	R	220	THR	0	0.008	-0.006	26.045	0.008	0.008	0.000	0.000	0.000	0.000
221	R	221	ARG	1	0.862	0.907	27.819	0.146	0.146	0.000	0.000	0.000	0.000
222	R	222	VAL	0	-0.015	0.024	23.985	-0.006	-0.006	0.000	0.000	0.000	0.000
223	R	223	ASP	-1	-0.836	-0.915	25.014	-0.125	-0.125	0.000	0.000	0.000	0.000
224	R	224	ILE	0	0.085	0.032	24.745	-0.021	-0.021	0.000	0.000	0.000	0.000
225	R	225	LYS	1	0.947	0.974	21.982	0.145	0.145	0.000	0.000	0.000	0.000
226	R	226	GLN	0	-0.071	-0.034	20.344	0.017	0.017	0.000	0.000	0.000	0.000
227	R	227	SER	0	0.043	0.025	19.025	-0.035	-0.035	0.000	0.000	0.000	0.000
228	R	228	VAL	0	0.005	0.012	20.799	-0.040	-0.040	0.000	0.000	0.000	0.000
229	R	229	THR	0	-0.021	0.002	21.961	0.005	0.005	0.000	0.000	0.000	0.000
230	R	230	MET	0	-0.002	-0.007	24.103	-0.007	-0.007	0.000	0.000	0.000	0.000
231	R	231	ASP	-1	-0.837	-0.906	27.212	-0.258	-0.258	0.000	0.000	0.000	0.000
232	R	232	THR	0	-0.006	0.003	29.087	0.004	0.004	0.000	0.000	0.000	0.000
233	R	233	GLU	-1	-0.784	-0.856	30.623	-0.223	-0.223	0.000	0.000	0.000	0.000
234	R	234	THR	0	-0.039	-0.050	31.578	0.020	0.020	0.000	0.000	0.000	0.000
235	R	235	ILE	0	-0.016	-0.034	33.892	-0.001	-0.001	0.000	0.000	0.000	0.000
236	R	236	VAL	0	-0.040	-0.022	33.842	0.004	0.004	0.000	0.000	0.000	0.000
237	R	237	GLU	-1	-0.792	-0.872	28.631	-0.254	-0.254	0.000	0.000	0.000	0.000
238	R	238	ARG	1	0.900	0.982	32.788	0.147	0.147	0.000	0.000	0.000	0.000
239	R	239	SER	0	-0.051	-0.044	32.195	0.004	0.004	0.000	0.000	0.000	0.000
240	R	240	ALA	0	-0.002	0.009	34.614	0.002	0.002	0.000	0.000	0.000	0.000
241	R	241	TYR	0	-0.064	-0.069	37.159	0.007	0.007	0.000	0.000	0.000	0.000
242	R	242	ASN	0	0.003	0.010	40.939	0.003	0.003	0.000	0.000	0.000	0.000
243	R	243	PHE	0	0.024	-0.006	43.578	0.007	0.007	0.000	0.000	0.000	0.000
244	R	244	ALA	0	0.011	0.006	45.857	-0.005	-0.005	0.000	0.000	0.000	0.000
245	R	245	VAL	0	-0.010	0.002	48.065	0.005	0.005	0.000	0.000	0.000	0.000
246	R	246	VAL	0	-0.006	-0.016	49.856	-0.004	-0.004	0.000	0.000	0.000	0.000
247	R	247	PHE	0	0.038	0.019	51.598	0.004	0.004	0.000	0.000	0.000	0.000
248	R	248	VAL	0	-0.021	-0.030	53.075	-0.003	-0.003	0.000	0.000	0.000	0.000
249	R	249	LYS	1	0.847	0.931	54.271	0.088	0.088	0.000	0.000	0.000	0.000
250	R	250	ASN	0	-0.052	-0.047	57.053	0.002	0.002	0.000	0.000	0.000	0.000
251	R	251	LYS	1	0.883	0.921	59.123	0.073	0.073	0.000	0.000	0.000	0.000
252	R	252	ALA	0	-0.019	-0.004	62.525	0.000	0.000	0.000	0.000	0.000	0.000
253	R	253	THR	0	-0.029	-0.035	62.154	0.001	0.001	0.000	0.000	0.000	0.000
254	R	254	ASP	-1	-0.930	-0.952	58.644	-0.077	-0.077	0.000	0.000	0.000	0.000
255	R	255	ASP	-1	-0.839	-0.919	56.905	-0.081	-0.081	0.000	0.000	0.000	0.000
256	R	256	TYR	0	-0.095	-0.060	52.441	0.000	0.000	0.000	0.000	0.000	0.000
257	R	257	THR	0	-0.012	0.003	57.106	0.000	0.000	0.000	0.000	0.000	0.000
258	R	258	ASP	-1	-0.882	-0.908	59.692	-0.065	-0.065	0.000	0.000	0.000	0.000
259	R	259	PRO	0	-0.031	-0.029	58.736	-0.002	-0.002	0.000	0.000	0.000	0.000
260	R	260	PRO	0	-0.022	0.006	54.222	0.000	0.000	0.000	0.000	0.000	0.000
261	R	261	LYS	1	0.893	0.943	55.261	0.076	0.076	0.000	0.000	0.000	0.000
262	R	262	MET	0	0.000	-0.001	52.274	-0.004	-0.004	0.000	0.000	0.000	0.000
263	R	263	TYR	0	-0.011	0.001	50.350	0.003	0.003	0.000	0.000	0.000	0.000
264	R	264	ILE	0	-0.014	-0.005	48.713	-0.003	-0.003	0.000	0.000	0.000	0.000
265	R	265	ALA	0	0.026	0.020	45.234	0.002	0.002	0.000	0.000	0.000	0.000
266	R	266	LYS	1	0.905	0.941	47.025	0.080	0.080	0.000	0.000	0.000	0.000
267	R	267	ASN	0	0.009	-0.020	44.967	-0.009	-0.009	0.000	0.000	0.000	0.000
268	R	268	ASN	0	-0.068	-0.052	44.497	-0.006	-0.006	0.000	0.000	0.000	0.000
269	R	269	GLY	0	0.028	0.008	44.970	-0.002	-0.002	0.000	0.000	0.000	0.000
270	R	270	ASP	-1	-0.873	-0.897	45.773	-0.091	-0.091	0.000	0.000	0.000	0.000
271	R	271	VAL	0	-0.030	-0.019	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
272	R	272	ILE	0	-0.009	0.005	49.968	0.003	0.003	0.000	0.000	0.000	0.000
273	R	273	ASP	-1	-0.755	-0.856	52.959	-0.078	-0.078	0.000	0.000	0.000	0.000
274	R	274	TYR	0	0.030	0.002	53.087	0.001	0.001	0.000	0.000	0.000	0.000
275	R	275	SER	0	-0.077	-0.053	54.978	0.002	0.002	0.000	0.000	0.000	0.000
276	R	276	THR	0	-0.044	-0.038	57.558	0.002	0.002	0.000	0.000	0.000	0.000
277	R	277	TYR	0	-0.080	-0.057	53.547	0.002	0.002	0.000	0.000	0.000	0.000
278	R	278	HIS	0	-0.044	-0.026	57.433	0.001	0.001	0.000	0.000	0.000	0.000
279	R	279	GLY	0	0.015	0.010	56.329	0.002	0.002	0.000	0.000	0.000	0.000
280	R	280	ASP	-1	-0.850	-0.915	54.950	-0.069	-0.069	0.000	0.000	0.000	0.000
281	R	281	GLY	0	-0.012	-0.009	52.983	0.000	0.000	0.000	0.000	0.000	0.000
282	R	282	THR	0	-0.068	-0.051	50.787	-0.004	-0.004	0.000	0.000	0.000	0.000
283	R	283	ASP	-1	-0.799	-0.863	49.544	-0.084	-0.084	0.000	0.000	0.000	0.000
284	R	284	LEU	0	-0.036	-0.014	48.514	-0.004	-0.004	0.000	0.000	0.000	0.000
285	R	285	PRO	0	-0.015	-0.013	43.333	0.000	0.000	0.000	0.000	0.000	0.000
286	R	286	ASP	-1	-0.889	-0.939	42.443	-0.113	-0.113	0.000	0.000	0.000	0.000
287	R	287	VAL	0	-0.004	0.007	40.853	0.001	0.001	0.000	0.000	0.000	0.000
288	R	288	ARG	1	0.901	0.963	44.345	0.091	0.091	0.000	0.000	0.000	0.000
289	R	289	THR	0	-0.008	-0.013	39.813	0.001	0.001	0.000	0.000	0.000	0.000
290	R	290	ALA	0	-0.010	-0.006	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
291	R	291	LYS	1	0.799	0.896	40.740	0.139	0.139	0.000	0.000	0.000	0.000
292	R	292	THR	0	-0.011	-0.009	44.765	0.004	0.004	0.000	0.000	0.000	0.000
293	R	293	LEU	0	-0.052	-0.018	44.694	-0.005	-0.005	0.000	0.000	0.000	0.000
294	R	294	PHE	0	0.036	0.014	47.756	0.004	0.004	0.000	0.000	0.000	0.000
295	R	295	TYR	0	0.033	0.010	47.172	-0.003	-0.003	0.000	0.000	0.000	0.000
296	R	296	ASP	-1	-0.765	-0.867	51.766	-0.087	-0.087	0.000	0.000	0.000	0.000
297	R	297	ARG	1	0.855	0.918	54.558	0.071	0.071	0.000	0.000	0.000	0.000
298	R	298	ASP	-1	-0.756	-0.864	56.836	-0.075	-0.075	0.000	0.000	0.000	0.000
299	R	299	ASP	-1	-0.935	-0.978	57.841	-0.073	-0.073	0.000	0.000	0.000	0.000
300	R	300	HIS	0	-0.056	-0.020	60.885	0.004	0.004	0.000	0.000	0.000	0.000
301	R	301	GLY	0	-0.016	0.000	61.443	0.002	0.002	0.000	0.000	0.000	0.000
302	R	302	ASN	0	-0.042	-0.022	59.058	0.002	0.002	0.000	0.000	0.000	0.000
303	R	303	PRO	0	0.000	0.000	56.959	-0.002	-0.002	0.000	0.000	0.000	0.000
304	R	304	PRO	0	-0.019	-0.015	52.085	0.000	0.000	0.000	0.000	0.000	0.000
305	R	305	GLU	-1	-0.862	-0.929	52.869	-0.080	-0.080	0.000	0.000	0.000	0.000
306	R	306	LEU	0	0.039	0.008	51.616	-0.004	-0.004	0.000	0.000	0.000	0.000
307	R	307	SER	0	-0.008	-0.004	49.803	-0.005	-0.005	0.000	0.000	0.000	0.000
308	R	308	THR	0	-0.013	-0.008	47.937	-0.006	-0.006	0.000	0.000	0.000	0.000
309	R	309	ILE	0	0.014	0.012	47.136	-0.005	-0.005	0.000	0.000	0.000	0.000
310	R	310	LYS	1	0.858	0.913	44.784	0.107	0.107	0.000	0.000	0.000	0.000
311	R	311	VAL	0	-0.026	-0.012	42.659	-0.003	-0.003	0.000	0.000	0.000	0.000
312	R	312	GLU	-1	-0.794	-0.873	41.899	-0.147	-0.147	0.000	0.000	0.000	0.000
313	R	313	ILE	0	-0.065	-0.018	41.869	-0.006	-0.006	0.000	0.000	0.000	0.000
314	R	314	SER	0	0.002	-0.008	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
315	R	315	PRO	0	-0.035	0.007	41.495	0.000	0.000	0.000	0.000	0.000	0.000
316	R	316	SER	0	-0.032	-0.024	37.758	-0.008	-0.008	0.000	0.000	0.000	0.000
317	R	317	THR	0	0.059	0.028	37.882	0.005	0.005	0.000	0.000	0.000	0.000
318	R	318	ILE	0	-0.031	-0.014	35.367	-0.004	-0.004	0.000	0.000	0.000	0.000
319	R	319	VAL	0	0.005	0.021	30.983	0.001	0.001	0.000	0.000	0.000	0.000
320	R	320	THR	0	-0.009	-0.019	29.843	-0.002	-0.002	0.000	0.000	0.000	0.000
321	R	321	ARG	1	0.828	0.892	25.905	0.270	0.270	0.000	0.000	0.000	0.000
322	R	322	LEU	0	-0.047	-0.017	25.364	0.009	0.009	0.000	0.000	0.000	0.000
323	R	323	ILE	0	0.013	0.009	19.059	-0.020	-0.020	0.000	0.000	0.000	0.000
324	R	324	PHE	0	-0.010	-0.013	20.233	0.029	0.029	0.000	0.000	0.000	0.000
325	R	325	ASN	0	0.020	0.018	15.349	-0.064	-0.064	0.000	0.000	0.000	0.000
326	R	326	GLN	0	0.060	0.015	15.212	0.120	0.120	0.000	0.000	0.000	0.000
327	R	327	ASN	0	-0.030	-0.020	17.245	0.035	0.035	0.000	0.000	0.000	0.000
328	R	328	GLU	-1	-0.905	-0.959	18.075	-0.152	-0.152	0.000	0.000	0.000	0.000
329	R	329	LEU	0	-0.048	-0.023	19.682	0.019	0.019	0.000	0.000	0.000	0.000
330	R	330	LEU	0	-0.069	-0.040	22.485	0.017	0.017	0.000	0.000	0.000	0.000
331	R	331	PRO	0	-0.009	0.022	18.620	-0.015	-0.015	0.000	0.000	0.000	0.000
332	R	332	LEU	0	-0.028	-0.008	20.073	0.029	0.029	0.000	0.000	0.000	0.000
333	R	333	TYR	0	0.032	-0.007	17.186	-0.026	-0.026	0.000	0.000	0.000	0.000
334	R	334	VAL	0	0.090	0.048	18.624	0.039	0.039	0.000	0.000	0.000	0.000
335	R	335	ASN	0	-0.041	-0.025	21.277	0.029	0.029	0.000	0.000	0.000	0.000
336	R	336	ASP	-1	-0.747	-0.813	23.675	-0.277	-0.277	0.000	0.000	0.000	0.000
337	R	337	LEU	0	0.010	0.007	25.999	-0.003	-0.003	0.000	0.000	0.000	0.000
338	R	338	VAL	0	-0.003	-0.020	26.145	0.006	0.006	0.000	0.000	0.000	0.000
339	R	339	ASP	-1	-0.812	-0.875	29.555	-0.149	-0.149	0.000	0.000	0.000	0.000
340	R	340	ILE	0	0.005	-0.002	25.981	0.002	0.002	0.000	0.000	0.000	0.000
341	R	341	TRP	0	0.006	0.007	30.106	0.007	0.007	0.000	0.000	0.000	0.000
342	R	342	TYR	0	0.032	-0.002	27.527	-0.008	-0.008	0.000	0.000	0.000	0.000
343	R	343	GLU	-1	-0.890	-0.954	30.381	-0.128	-0.128	0.000	0.000	0.000	0.000
344	R	344	GLY	0	-0.041	-0.022	32.758	0.007	0.007	0.000	0.000	0.000	0.000
345	R	345	LYS	1	0.896	0.961	34.376	0.136	0.136	0.000	0.000	0.000	0.000
346	R	346	LEU	0	-0.017	-0.004	33.778	-0.007	-0.007	0.000	0.000	0.000	0.000
347	R	347	TYR	0	0.044	0.033	31.030	0.002	0.002	0.000	0.000	0.000	0.000
348	R	348	SER	0	-0.026	-0.037	32.054	-0.002	-0.002	0.000	0.000	0.000	0.000
349	R	349	GLY	0	0.009	-0.003	30.639	0.003	0.003	0.000	0.000	0.000	0.000
350	R	350	TYR	0	0.005	0.014	26.724	0.000	0.000	0.000	0.000	0.000	0.000
351	R	351	ILE	0	-0.021	0.008	21.101	-0.001	-0.001	0.000	0.000	0.000	0.000
352	R	352	ALA	0	0.025	0.028	23.822	-0.006	-0.006	0.000	0.000	0.000	0.000
353	R	353	ASP	-1	-0.705	-0.872	18.371	-0.632	-0.632	0.000	0.000	0.000	0.000
354	R	354	ARG	1	0.736	0.827	13.440	0.847	0.847	0.000	0.000	0.000	0.000
355	R	355	VAL	0	-0.006	0.018	12.706	-0.043	-0.043	0.000	0.000	0.000	0.000
356	R	356	LYS	1	0.758	0.872	8.375	1.301	1.301	0.000	0.000	0.000	0.000
357	R	357	THR	0	0.038	0.010	8.295	0.025	0.025	0.000	0.000	0.000	0.000
358	R	358	GLU	-1	-0.793	-0.901	2.864	-8.836	-6.958	0.255	-0.998	-1.135	-0.010
359	R	359	PHE	0	-0.055	-0.034	5.806	0.330	0.330	0.000	0.000	0.000	0.000
360	R	360	ASN	0	-0.031	-0.008	9.025	0.339	0.339	0.000	0.000	0.000	0.000
361	R	361	ASP	-1	-0.707	-0.819	9.935	-1.088	-1.088	0.000	0.000	0.000	0.000
362	R	362	ARG	1	0.816	0.900	12.322	0.624	0.624	0.000	0.000	0.000	0.000
363	R	363	LEU	0	-0.012	0.008	15.824	-0.045	-0.045	0.000	0.000	0.000	0.000
364	R	364	ILE	0	0.020	0.019	18.918	0.029	0.029	0.000	0.000	0.000	0.000
365	R	365	PHE	0	-0.027	-0.016	21.674	0.006	0.006	0.000	0.000	0.000	0.000
366	R	366	VAL	0	0.048	0.020	25.016	0.006	0.006	0.000	0.000	0.000	0.000
367	R	367	GLU	-1	-0.831	-0.906	28.079	-0.169	-0.169	0.000	0.000	0.000	0.000
368	R	368	SER	0	-0.030	-0.035	31.453	0.005	0.005	0.000	0.000	0.000	0.000
369	R	369	GLY	0	-0.014	0.007	33.249	0.011	0.011	0.000	0.000	0.000	0.000
370	R	370	ASP	-1	-0.774	-0.900	35.654	-0.151	-0.151	0.000	0.000	0.000	0.000
371	R	371	LYS	1	0.865	0.915	36.530	0.139	0.139	0.000	0.000	0.000	0.000
372	R	372	PRO	0	-0.039	-0.024	38.373	0.000	0.000	0.000	0.000	0.000	0.000
373	R	373	ASN	0	-0.061	-0.037	40.251	0.010	0.010	0.000	0.000	0.000	0.000
374	R	374	VAL	0	-0.015	0.013	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
375	R	375	ILE	0	-0.003	0.009	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:1:MET)