FMO DATABASE

FMODB ID: LJ449

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6381544.165232
FMO2-HF: Nuclear repulsion	6232450.260717
FMO2-HF: Total energy	-149093.904516
FMO2-MP2: Total energy	-149533.689139

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.
-18.408	-9.591	8.202	-6.942	-10.08	-0.046

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 : -0.011 / q_NPA : -0.011

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	-0.775	-0.872	3.888	-1.953	-0.399	-0.011	-0.682	-0.861	0.002
4	R	4	ALA	0	0.000	-0.015	6.278	-0.012	-0.012	0.000	0.000	0.000	0.000
5	R	5	ASN	0	0.004	0.014	9.198	0.192	0.192	0.000	0.000	0.000	0.000
6	R	6	VAL	0	0.044	0.026	11.696	-0.062	-0.062	0.000	0.000	0.000	0.000
7	R	7	TYR	0	-0.048	-0.049	14.465	0.103	0.103	0.000	0.000	0.000	0.000
8	R	8	ASP	-1	-0.781	-0.877	18.282	-0.313	-0.313	0.000	0.000	0.000	0.000
9	R	9	ASN	0	-0.018	-0.017	21.164	0.006	0.006	0.000	0.000	0.000	0.000
10	R	10	PHE	0	0.035	0.018	20.271	0.029	0.029	0.000	0.000	0.000	0.000
11	R	11	ASN	0	0.064	0.018	24.789	0.010	0.010	0.000	0.000	0.000	0.000
12	R	12	PRO	0	0.040	0.034	28.156	0.011	0.011	0.000	0.000	0.000	0.000
13	R	13	ASN	0	-0.012	-0.015	30.831	0.012	0.012	0.000	0.000	0.000	0.000
14	R	14	TYR	0	-0.024	-0.007	29.356	0.019	0.019	0.000	0.000	0.000	0.000
15	R	15	TYR	0	0.017	-0.003	25.446	0.010	0.010	0.000	0.000	0.000	0.000
16	R	16	ASN	0	0.041	0.017	30.945	-0.001	-0.001	0.000	0.000	0.000	0.000
17	R	17	ILE	0	0.001	0.012	33.652	0.011	0.011	0.000	0.000	0.000	0.000
18	R	18	SER	0	-0.003	-0.019	35.394	-0.009	-0.009	0.000	0.000	0.000	0.000
19	R	19	ASP	-1	-0.788	-0.865	35.813	-0.127	-0.127	0.000	0.000	0.000	0.000
20	R	20	PHE	0	0.045	0.037	31.943	0.007	0.007	0.000	0.000	0.000	0.000
21	R	21	SER	0	-0.039	-0.029	35.721	0.003	0.003	0.000	0.000	0.000	0.000
22	R	22	MET	0	-0.011	0.019	34.447	-0.005	-0.005	0.000	0.000	0.000	0.000
23	R	23	PRO	0	0.027	0.009	34.555	0.008	0.008	0.000	0.000	0.000	0.000
24	R	24	ASN	0	-0.002	0.004	37.271	0.003	0.003	0.000	0.000	0.000	0.000
25	R	25	GLY	0	0.018	0.014	39.962	0.004	0.004	0.000	0.000	0.000	0.000
26	R	26	LYS	1	0.805	0.891	39.030	0.125	0.125	0.000	0.000	0.000	0.000
27	R	27	LYS	1	0.862	0.916	39.305	0.100	0.100	0.000	0.000	0.000	0.000
28	R	28	GLU	-1	-0.796	-0.889	35.010	-0.155	-0.155	0.000	0.000	0.000	0.000
29	R	29	LYS	1	0.843	0.934	33.374	0.173	0.173	0.000	0.000	0.000	0.000
30	R	30	ARG	1	0.794	0.880	30.783	0.147	0.147	0.000	0.000	0.000	0.000
31	R	31	GLY	0	0.029	0.027	28.360	-0.011	-0.011	0.000	0.000	0.000	0.000
32	R	32	LEU	0	-0.033	-0.002	22.606	0.007	0.007	0.000	0.000	0.000	0.000
33	R	33	PRO	0	-0.008	0.006	21.966	0.016	0.016	0.000	0.000	0.000	0.000
34	R	34	ILE	0	0.018	-0.002	19.010	-0.026	-0.026	0.000	0.000	0.000	0.000
35	R	35	PRO	0	-0.040	-0.028	15.077	0.013	0.013	0.000	0.000	0.000	0.000
36	R	36	LYS	1	0.784	0.887	16.777	0.380	0.380	0.000	0.000	0.000	0.000
37	R	37	ALA	0	-0.012	-0.009	12.707	0.047	0.047	0.000	0.000	0.000	0.000
38	R	38	ARG	1	0.769	0.875	7.949	0.827	0.827	0.000	0.000	0.000	0.000
39	R	39	CYS	0	-0.028	-0.005	7.652	0.191	0.191	0.000	0.000	0.000	0.000
40	R	40	GLN	0	0.009	0.007	2.440	-0.607	-0.233	1.721	-0.414	-1.681	-0.001
41	R	41	VAL	0	-0.036	-0.010	3.616	0.430	0.993	0.005	-0.153	-0.415	0.000
42	R	42	ILE	0	0.030	-0.002	2.275	-4.382	-2.220	3.843	-2.646	-3.360	-0.024
43	R	43	ASN	0	-0.059	-0.035	4.252	0.324	0.341	0.000	-0.023	0.006	0.000
44	R	44	TYR	0	-0.058	-0.036	2.336	-1.180	0.593	1.123	-1.339	-1.558	-0.002
45	R	45	GLU	-1	-0.908	-0.945	7.692	-0.850	-0.850	0.000	0.000	0.000	0.000
46	R	46	LEU	0	-0.029	-0.010	7.022	0.100	0.100	0.000	0.000	0.000	0.000
47	R	47	TRP	0	0.035	-0.006	10.979	0.011	0.011	0.000	0.000	0.000	0.000
48	R	48	GLU	-1	-0.820	-0.896	14.556	-0.777	-0.777	0.000	0.000	0.000	0.000
49	R	49	THR	0	-0.072	-0.065	15.926	0.030	0.030	0.000	0.000	0.000	0.000
50	R	50	GLY	0	0.020	0.012	18.654	0.022	0.022	0.000	0.000	0.000	0.000
51	R	51	TYR	0	-0.072	-0.034	19.477	0.048	0.048	0.000	0.000	0.000	0.000
52	R	52	LEU	0	-0.053	-0.022	21.324	0.037	0.037	0.000	0.000	0.000	0.000
53	R	53	TYR	0	0.004	0.002	18.211	0.029	0.029	0.000	0.000	0.000	0.000
54	R	54	THR	0	0.002	0.010	17.898	-0.006	-0.006	0.000	0.000	0.000	0.000
55	R	55	SER	0	0.015	0.025	12.467	-0.043	-0.043	0.000	0.000	0.000	0.000
56	R	56	SER	0	-0.027	-0.013	11.964	0.117	0.117	0.000	0.000	0.000	0.000
57	R	57	ALA	0	0.028	0.000	7.358	-0.231	-0.231	0.000	0.000	0.000	0.000
58	R	58	THR	0	0.027	0.033	8.028	0.185	0.185	0.000	0.000	0.000	0.000
59	R	59	LEU	0	-0.011	-0.001	7.164	-0.392	-0.392	0.000	0.000	0.000	0.000
60	R	60	THR	0	-0.031	-0.038	4.389	0.092	0.188	-0.001	-0.007	-0.088	0.000
61	R	61	VAL	0	-0.005	-0.005	7.409	0.176	0.176	0.000	0.000	0.000	0.000
62	R	62	SER	0	-0.009	0.014	10.914	-0.063	-0.063	0.000	0.000	0.000	0.000
63	R	63	VAL	0	-0.020	-0.005	13.073	-0.018	-0.018	0.000	0.000	0.000	0.000
64	R	64	GLU	-1	-0.899	-0.953	15.831	-0.235	-0.235	0.000	0.000	0.000	0.000
65	R	65	VAL	0	-0.014	-0.005	19.461	-0.034	-0.034	0.000	0.000	0.000	0.000
66	R	66	GLY	0	0.012	0.010	20.829	0.039	0.039	0.000	0.000	0.000	0.000
67	R	67	ASP	-1	-0.749	-0.870	17.386	-0.406	-0.406	0.000	0.000	0.000	0.000
68	R	68	ILE	0	-0.083	-0.035	17.778	-0.025	-0.025	0.000	0.000	0.000	0.000
69	R	69	VAL	0	0.015	0.006	11.373	-0.012	-0.012	0.000	0.000	0.000	0.000
70	R	70	GLN	0	0.003	0.002	13.509	0.058	0.058	0.000	0.000	0.000	0.000
71	R	71	ILE	0	0.031	0.011	7.167	-0.040	-0.040	0.000	0.000	0.000	0.000
72	R	72	LEU	0	-0.040	-0.015	8.657	0.281	0.281	0.000	0.000	0.000	0.000
73	R	73	PHE	0	0.059	0.014	6.790	-0.667	-0.667	0.000	0.000	0.000	0.000
74	R	74	PRO	0	-0.019	0.004	7.157	0.319	0.319	0.000	0.000	0.000	0.000
75	R	75	GLU	-1	-0.814	-0.898	9.770	-0.930	-0.930	0.000	0.000	0.000	0.000
76	R	76	VAL	0	-0.021	-0.019	12.659	-0.015	-0.015	0.000	0.000	0.000	0.000
77	R	77	VAL	0	0.035	0.032	16.073	0.024	0.024	0.000	0.000	0.000	0.000
78	R	78	PRO	0	-0.086	-0.044	18.387	0.035	0.035	0.000	0.000	0.000	0.000
79	R	79	ILE	0	0.040	0.017	21.920	-0.005	-0.005	0.000	0.000	0.000	0.000
80	R	80	GLU	-1	-0.808	-0.879	24.532	-0.158	-0.158	0.000	0.000	0.000	0.000
81	R	81	GLU	-1	-0.775	-0.866	26.868	-0.262	-0.262	0.000	0.000	0.000	0.000
82	R	82	ALA	0	0.035	0.006	29.238	0.007	0.007	0.000	0.000	0.000	0.000
83	R	83	LEU	0	-0.044	-0.009	32.770	-0.001	-0.001	0.000	0.000	0.000	0.000
84	R	84	GLY	0	0.059	0.026	34.728	0.003	0.003	0.000	0.000	0.000	0.000
85	R	85	LYS	1	0.774	0.878	27.882	0.213	0.213	0.000	0.000	0.000	0.000
86	R	86	LYS	1	0.916	0.935	27.700	0.146	0.146	0.000	0.000	0.000	0.000
87	R	87	LYS	1	0.869	0.935	22.977	0.323	0.323	0.000	0.000	0.000	0.000
88	R	88	LYS	1	0.911	0.960	20.094	0.249	0.249	0.000	0.000	0.000	0.000
89	R	89	LEU	0	0.017	0.011	18.475	0.031	0.031	0.000	0.000	0.000	0.000
90	R	90	ASN	0	0.060	0.026	14.995	0.041	0.041	0.000	0.000	0.000	0.000
91	R	91	LEU	0	-0.046	-0.004	10.829	0.048	0.048	0.000	0.000	0.000	0.000
92	R	92	ASP	-1	-0.812	-0.898	12.059	-1.055	-1.055	0.000	0.000	0.000	0.000
93	R	93	MET	0	-0.076	-0.032	11.540	0.035	0.035	0.000	0.000	0.000	0.000
94	R	94	VAL	0	-0.010	0.001	12.933	-0.081	-0.081	0.000	0.000	0.000	0.000
95	R	95	TYR	0	-0.028	-0.038	11.490	0.001	0.001	0.000	0.000	0.000	0.000
96	R	96	LEU	0	-0.004	0.008	16.365	0.012	0.012	0.000	0.000	0.000	0.000
97	R	97	VAL	0	0.016	0.002	15.218	-0.044	-0.044	0.000	0.000	0.000	0.000
98	R	98	THR	0	-0.004	-0.022	17.643	0.046	0.046	0.000	0.000	0.000	0.000
99	R	99	ASP	-1	-0.871	-0.936	18.572	-0.333	-0.333	0.000	0.000	0.000	0.000
100	R	100	VAL	0	-0.040	-0.016	15.608	-0.080	-0.080	0.000	0.000	0.000	0.000
101	R	101	ASP	-1	-0.772	-0.826	15.983	-0.314	-0.314	0.000	0.000	0.000	0.000
102	R	102	GLU	-1	-0.905	-0.975	17.466	-0.186	-0.186	0.000	0.000	0.000	0.000
103	R	103	SER	0	-0.166	-0.099	14.515	0.034	0.034	0.000	0.000	0.000	0.000
104	R	104	ASN	0	-0.040	-0.045	11.009	0.012	0.012	0.000	0.000	0.000	0.000
105	R	105	LYS	1	0.893	0.946	11.347	0.591	0.591	0.000	0.000	0.000	0.000
106	R	106	ALA	0	0.026	0.021	12.158	0.077	0.077	0.000	0.000	0.000	0.000
107	R	107	THR	0	-0.045	-0.050	13.127	-0.128	-0.128	0.000	0.000	0.000	0.000
108	R	108	LEU	0	-0.053	-0.025	11.069	0.018	0.018	0.000	0.000	0.000	0.000
109	R	109	LYS	1	0.858	0.898	15.499	0.373	0.373	0.000	0.000	0.000	0.000
110	R	110	ASN	0	-0.021	-0.019	16.095	0.014	0.014	0.000	0.000	0.000	0.000
111	R	111	TYR	0	0.027	-0.026	18.472	0.058	0.058	0.000	0.000	0.000	0.000
112	R	112	PHE	0	0.046	0.011	20.643	0.045	0.045	0.000	0.000	0.000	0.000
113	R	113	TRP	0	0.006	-0.006	21.553	0.061	0.061	0.000	0.000	0.000	0.000
114	R	114	ALA	0	0.007	0.010	22.440	0.020	0.020	0.000	0.000	0.000	0.000
115	R	115	MET	0	-0.064	-0.014	24.375	0.025	0.025	0.000	0.000	0.000	0.000
116	R	116	ILE	0	-0.005	-0.005	26.505	0.026	0.026	0.000	0.000	0.000	0.000
117	R	117	GLU	-1	-0.826	-0.889	25.050	-0.314	-0.314	0.000	0.000	0.000	0.000
118	R	118	SER	0	-0.015	-0.010	29.369	0.011	0.011	0.000	0.000	0.000	0.000
119	R	119	LEU	0	-0.015	0.025	32.570	0.014	0.014	0.000	0.000	0.000	0.000
120	R	120	ASP	-1	-0.835	-0.924	34.500	-0.172	-0.172	0.000	0.000	0.000	0.000
121	R	121	VAL	0	-0.029	-0.013	36.389	0.002	0.002	0.000	0.000	0.000	0.000
122	R	122	PRO	0	0.036	0.019	39.200	0.002	0.002	0.000	0.000	0.000	0.000
123	R	123	ASN	0	0.089	0.036	42.776	-0.007	-0.007	0.000	0.000	0.000	0.000
124	R	124	ALA	0	-0.016	0.004	43.930	0.001	0.001	0.000	0.000	0.000	0.000
125	R	125	ILE	0	0.017	0.008	40.151	0.003	0.003	0.000	0.000	0.000	0.000
126	R	126	THR	0	-0.044	-0.025	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
127	R	127	LYS	1	0.977	0.982	42.994	0.102	0.102	0.000	0.000	0.000	0.000
128	R	128	THR	0	0.005	0.009	44.497	0.002	0.002	0.000	0.000	0.000	0.000
129	R	129	THR	0	0.045	0.027	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
130	R	130	ASN	0	0.003	-0.015	36.767	-0.007	-0.007	0.000	0.000	0.000	0.000
131	R	131	PHE	0	0.021	0.010	37.007	-0.008	-0.008	0.000	0.000	0.000	0.000
132	R	132	ALA	0	0.005	0.011	37.661	-0.005	-0.005	0.000	0.000	0.000	0.000
133	R	133	ILE	0	0.003	0.005	35.707	0.000	0.000	0.000	0.000	0.000	0.000
134	R	134	ILE	0	-0.006	-0.006	31.818	-0.008	-0.008	0.000	0.000	0.000	0.000
135	R	135	ASP	-1	-0.873	-0.911	33.747	-0.179	-0.179	0.000	0.000	0.000	0.000
136	R	136	TYR	0	-0.058	-0.044	35.962	0.001	0.001	0.000	0.000	0.000	0.000
137	R	137	LEU	0	-0.010	-0.014	31.544	-0.002	-0.002	0.000	0.000	0.000	0.000
138	R	138	ILE	0	-0.048	-0.008	29.352	-0.017	-0.017	0.000	0.000	0.000	0.000
139	R	139	ASP	-1	-0.714	-0.832	31.800	-0.166	-0.166	0.000	0.000	0.000	0.000
140	R	140	PRO	0	-0.002	0.014	30.913	-0.001	-0.001	0.000	0.000	0.000	0.000
141	R	141	ASN	0	-0.092	-0.064	32.438	0.007	0.007	0.000	0.000	0.000	0.000
142	R	142	LYS	1	0.775	0.868	34.508	0.186	0.186	0.000	0.000	0.000	0.000
143	R	143	ASN	0	-0.045	-0.018	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
144	R	144	ASN	0	-0.011	-0.010	27.834	0.021	0.021	0.000	0.000	0.000	0.000
145	R	145	LEU	0	-0.051	-0.024	22.872	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	146	MET	0	-0.038	0.008	26.670	0.015	0.015	0.000	0.000	0.000	0.000
147	R	147	SER	0	0.034	0.014	26.102	-0.025	-0.025	0.000	0.000	0.000	0.000
148	R	148	TYR	0	-0.018	-0.042	26.480	0.014	0.014	0.000	0.000	0.000	0.000
149	R	149	GLY	0	0.021	0.012	29.560	0.015	0.015	0.000	0.000	0.000	0.000
150	R	150	TYR	0	-0.066	-0.061	28.825	-0.025	-0.025	0.000	0.000	0.000	0.000
151	R	151	PHE	0	-0.026	-0.005	27.930	0.017	0.017	0.000	0.000	0.000	0.000
152	R	152	PHE	0	0.036	0.008	28.880	-0.018	-0.018	0.000	0.000	0.000	0.000
153	R	153	ASN	0	-0.007	0.008	31.190	0.020	0.020	0.000	0.000	0.000	0.000
154	R	154	SER	0	0.041	-0.005	33.930	-0.004	-0.004	0.000	0.000	0.000	0.000
155	R	155	SER	0	-0.036	-0.029	36.927	0.002	0.002	0.000	0.000	0.000	0.000
156	R	156	ILE	0	-0.023	-0.008	31.407	0.006	0.006	0.000	0.000	0.000	0.000
157	R	157	PHE	0	0.033	0.015	30.953	0.000	0.000	0.000	0.000	0.000	0.000
158	R	158	ALA	0	-0.026	-0.004	37.016	0.006	0.006	0.000	0.000	0.000	0.000
159	R	159	GLY	0	0.025	0.021	39.936	0.008	0.008	0.000	0.000	0.000	0.000
160	R	160	LYS	1	0.805	0.896	41.304	0.120	0.120	0.000	0.000	0.000	0.000
161	R	161	ALA	0	0.009	0.008	40.523	-0.004	-0.004	0.000	0.000	0.000	0.000
162	R	162	THR	0	0.025	0.027	38.954	0.006	0.006	0.000	0.000	0.000	0.000
163	R	163	ILE	0	-0.023	-0.002	41.060	-0.005	-0.005	0.000	0.000	0.000	0.000
164	R	164	ASN	0	0.004	-0.010	39.657	-0.012	-0.012	0.000	0.000	0.000	0.000
165	R	165	ARG	1	0.893	0.937	35.885	0.177	0.177	0.000	0.000	0.000	0.000
166	R	166	LYS	1	0.808	0.873	41.712	0.123	0.123	0.000	0.000	0.000	0.000
167	R	167	ALA	0	0.005	0.020	44.578	0.004	0.004	0.000	0.000	0.000	0.000
168	R	168	GLU	-1	-0.799	-0.863	43.342	-0.119	-0.119	0.000	0.000	0.000	0.000
169	R	169	THR	0	-0.003	-0.016	40.253	-0.002	-0.002	0.000	0.000	0.000	0.000
170	R	170	SER	0	-0.063	-0.026	37.238	0.000	0.000	0.000	0.000	0.000	0.000
171	R	171	SER	0	0.076	0.026	33.003	-0.004	-0.004	0.000	0.000	0.000	0.000
172	R	172	ALA	0	0.035	0.002	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
173	R	173	HIS	0	0.065	0.030	27.497	-0.020	-0.020	0.000	0.000	0.000	0.000
174	R	174	ASP	-1	-0.810	-0.891	30.417	-0.229	-0.229	0.000	0.000	0.000	0.000
175	R	175	VAL	0	-0.031	-0.020	32.980	0.005	0.005	0.000	0.000	0.000	0.000
176	R	176	ALA	0	0.000	0.014	29.649	0.002	0.002	0.000	0.000	0.000	0.000
177	R	177	LYS	1	0.846	0.918	28.080	0.257	0.257	0.000	0.000	0.000	0.000
178	R	178	ARG	1	0.802	0.908	30.634	0.169	0.169	0.000	0.000	0.000	0.000
179	R	179	ILE	0	-0.011	-0.003	33.384	0.006	0.006	0.000	0.000	0.000	0.000
180	R	180	PHE	0	-0.027	-0.018	27.217	0.003	0.003	0.000	0.000	0.000	0.000
181	R	181	SER	0	0.030	-0.002	30.776	-0.009	-0.009	0.000	0.000	0.000	0.000
182	R	182	LYS	1	0.788	0.918	31.669	0.160	0.160	0.000	0.000	0.000	0.000
183	R	183	VAL	0	-0.039	-0.025	31.522	0.008	0.008	0.000	0.000	0.000	0.000
184	R	184	GLN	0	-0.035	-0.025	30.327	-0.004	-0.004	0.000	0.000	0.000	0.000
185	R	185	PHE	0	-0.024	-0.011	27.366	-0.002	-0.002	0.000	0.000	0.000	0.000
186	R	186	GLN	0	0.006	-0.007	23.803	0.001	0.001	0.000	0.000	0.000	0.000
187	R	187	PRO	0	-0.031	0.007	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
188	R	188	THR	0	0.029	0.009	19.740	-0.024	-0.024	0.000	0.000	0.000	0.000
189	R	189	THR	0	-0.013	-0.024	19.786	0.045	0.045	0.000	0.000	0.000	0.000
190	R	190	THR	0	-0.019	-0.007	19.133	-0.065	-0.065	0.000	0.000	0.000	0.000
191	R	191	ILE	0	0.009	0.011	17.531	0.044	0.044	0.000	0.000	0.000	0.000
192	R	192	GLN	0	-0.057	-0.045	19.933	-0.031	-0.031	0.000	0.000	0.000	0.000
193	R	193	HIS	0	0.024	0.018	20.966	0.036	0.036	0.000	0.000	0.000	0.000
194	R	194	ALA	0	0.023	0.021	24.645	-0.004	-0.004	0.000	0.000	0.000	0.000
195	R	195	PRO	0	-0.041	-0.017	28.159	0.006	0.006	0.000	0.000	0.000	0.000
196	R	196	SER	0	-0.033	-0.019	29.053	0.012	0.012	0.000	0.000	0.000	0.000
197	R	197	GLU	-1	-0.876	-0.944	31.653	-0.111	-0.111	0.000	0.000	0.000	0.000
198	R	198	THR	0	-0.042	-0.018	32.698	0.006	0.006	0.000	0.000	0.000	0.000
199	R	199	ASP	-1	-0.836	-0.919	31.284	-0.177	-0.177	0.000	0.000	0.000	0.000
200	R	200	PRO	0	0.009	0.010	29.076	-0.006	-0.006	0.000	0.000	0.000	0.000
201	R	201	ARG	1	0.744	0.842	27.319	0.170	0.170	0.000	0.000	0.000	0.000
202	R	202	ASN	0	0.024	0.020	20.539	-0.015	-0.015	0.000	0.000	0.000	0.000
203	R	203	LEU	0	-0.027	-0.014	24.390	0.017	0.017	0.000	0.000	0.000	0.000
204	R	204	LEU	0	0.018	0.015	21.139	-0.033	-0.033	0.000	0.000	0.000	0.000
205	R	205	PHE	0	-0.022	-0.011	23.808	0.034	0.034	0.000	0.000	0.000	0.000
206	R	206	ILE	0	0.025	0.020	23.843	-0.037	-0.037	0.000	0.000	0.000	0.000
207	R	207	ASN	0	-0.025	-0.006	23.681	0.007	0.007	0.000	0.000	0.000	0.000
208	R	208	PHE	0	0.056	0.026	25.321	-0.018	-0.018	0.000	0.000	0.000	0.000
209	R	209	ALA	0	0.012	0.002	25.554	0.027	0.027	0.000	0.000	0.000	0.000
210	R	210	SER	0	0.057	0.020	24.523	-0.018	-0.018	0.000	0.000	0.000	0.000
211	R	211	ARG	1	0.781	0.848	22.902	0.283	0.283	0.000	0.000	0.000	0.000
212	R	212	ASN	0	-0.117	-0.077	25.697	0.020	0.020	0.000	0.000	0.000	0.000
213	R	213	TRP	0	0.053	0.038	29.449	-0.010	-0.010	0.000	0.000	0.000	0.000
214	R	214	ASN	0	0.003	0.016	31.712	-0.003	-0.003	0.000	0.000	0.000	0.000
215	R	215	ARG	1	0.832	0.891	28.333	0.245	0.245	0.000	0.000	0.000	0.000
216	R	216	LYS	1	0.879	0.927	31.196	0.169	0.169	0.000	0.000	0.000	0.000
217	R	217	ARG	1	0.833	0.931	30.771	0.172	0.172	0.000	0.000	0.000	0.000
218	R	218	ILE	0	0.006	0.001	26.075	0.013	0.013	0.000	0.000	0.000	0.000
219	R	219	THR	0	-0.026	-0.007	29.662	-0.005	-0.005	0.000	0.000	0.000	0.000
220	R	220	THR	0	0.010	-0.001	25.831	0.007	0.007	0.000	0.000	0.000	0.000
221	R	221	ARG	1	0.844	0.907	27.781	0.137	0.137	0.000	0.000	0.000	0.000
222	R	222	VAL	0	-0.008	0.025	23.454	-0.005	-0.005	0.000	0.000	0.000	0.000
223	R	223	ASP	-1	-0.829	-0.917	24.380	-0.114	-0.114	0.000	0.000	0.000	0.000
224	R	224	ILE	0	0.068	0.026	23.917	-0.021	-0.021	0.000	0.000	0.000	0.000
225	R	225	LYS	1	0.965	0.985	21.382	0.130	0.130	0.000	0.000	0.000	0.000
226	R	226	GLN	0	-0.075	-0.036	19.502	0.018	0.018	0.000	0.000	0.000	0.000
227	R	227	SER	0	0.044	0.021	18.318	-0.038	-0.038	0.000	0.000	0.000	0.000
228	R	228	VAL	0	-0.020	0.000	20.308	-0.038	-0.038	0.000	0.000	0.000	0.000
229	R	229	THR	0	0.006	0.011	21.274	0.009	0.009	0.000	0.000	0.000	0.000
230	R	230	MET	0	-0.035	-0.022	23.437	-0.004	-0.004	0.000	0.000	0.000	0.000
231	R	231	ASP	-1	-0.796	-0.886	26.270	-0.255	-0.255	0.000	0.000	0.000	0.000
232	R	232	THR	0	-0.033	-0.017	28.176	0.011	0.011	0.000	0.000	0.000	0.000
233	R	233	GLU	-1	-0.776	-0.840	30.084	-0.223	-0.223	0.000	0.000	0.000	0.000
234	R	234	THR	0	-0.024	-0.047	31.500	0.021	0.021	0.000	0.000	0.000	0.000
235	R	235	ILE	0	-0.040	-0.041	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
236	R	236	VAL	0	-0.005	0.001	33.568	0.003	0.003	0.000	0.000	0.000	0.000
237	R	237	GLU	-1	-0.739	-0.837	28.478	-0.247	-0.247	0.000	0.000	0.000	0.000
238	R	238	ARG	1	0.903	0.976	32.329	0.148	0.148	0.000	0.000	0.000	0.000
239	R	239	SER	0	-0.031	-0.023	31.433	0.006	0.006	0.000	0.000	0.000	0.000
240	R	240	ALA	0	-0.003	0.004	33.980	0.000	0.000	0.000	0.000	0.000	0.000
241	R	241	TYR	0	-0.056	-0.066	36.403	0.006	0.006	0.000	0.000	0.000	0.000
242	R	242	ASN	0	-0.007	-0.002	40.178	0.004	0.004	0.000	0.000	0.000	0.000
243	R	243	PHE	0	0.039	-0.003	43.113	0.007	0.007	0.000	0.000	0.000	0.000
244	R	244	ALA	0	0.004	-0.002	45.151	-0.006	-0.006	0.000	0.000	0.000	0.000
245	R	245	VAL	0	-0.010	0.002	47.488	0.005	0.005	0.000	0.000	0.000	0.000
246	R	246	VAL	0	0.003	-0.002	49.477	-0.004	-0.004	0.000	0.000	0.000	0.000
247	R	247	PHE	0	0.049	0.019	51.010	0.004	0.004	0.000	0.000	0.000	0.000
248	R	248	VAL	0	-0.019	-0.028	52.635	-0.003	-0.003	0.000	0.000	0.000	0.000
249	R	249	LYS	1	0.783	0.905	54.438	0.086	0.086	0.000	0.000	0.000	0.000
250	R	250	ASN	0	-0.035	-0.034	56.709	0.002	0.002	0.000	0.000	0.000	0.000
251	R	251	LYS	1	0.910	0.929	58.503	0.074	0.074	0.000	0.000	0.000	0.000
252	R	252	ALA	0	-0.037	-0.009	61.949	0.001	0.001	0.000	0.000	0.000	0.000
253	R	253	THR	0	-0.046	-0.037	61.848	0.001	0.001	0.000	0.000	0.000	0.000
254	R	254	ASP	-1	-0.872	-0.919	57.673	-0.079	-0.079	0.000	0.000	0.000	0.000
255	R	255	ASP	-1	-0.782	-0.891	56.326	-0.081	-0.081	0.000	0.000	0.000	0.000
256	R	256	TYR	0	-0.118	-0.072	51.974	0.000	0.000	0.000	0.000	0.000	0.000
257	R	257	THR	0	-0.037	-0.029	56.511	0.001	0.001	0.000	0.000	0.000	0.000
258	R	258	ASP	-1	-0.857	-0.903	58.976	-0.066	-0.066	0.000	0.000	0.000	0.000
259	R	259	PRO	0	-0.034	-0.031	58.216	-0.002	-0.002	0.000	0.000	0.000	0.000
260	R	260	PRO	0	-0.021	0.013	53.819	0.000	0.000	0.000	0.000	0.000	0.000
261	R	261	LYS	1	0.874	0.921	54.966	0.075	0.075	0.000	0.000	0.000	0.000
262	R	262	MET	0	0.002	0.004	51.837	-0.004	-0.004	0.000	0.000	0.000	0.000
263	R	263	TYR	0	-0.033	-0.023	49.769	0.002	0.002	0.000	0.000	0.000	0.000
264	R	264	ILE	0	-0.025	-0.010	47.973	-0.003	-0.003	0.000	0.000	0.000	0.000
265	R	265	ALA	0	0.013	0.009	44.607	0.002	0.002	0.000	0.000	0.000	0.000
266	R	266	LYS	1	0.907	0.951	46.429	0.080	0.080	0.000	0.000	0.000	0.000
267	R	267	ASN	0	-0.026	-0.033	44.258	-0.009	-0.009	0.000	0.000	0.000	0.000
268	R	268	ASN	0	-0.061	-0.049	43.842	-0.005	-0.005	0.000	0.000	0.000	0.000
269	R	269	GLY	0	0.007	-0.002	44.339	-0.002	-0.002	0.000	0.000	0.000	0.000
270	R	270	ASP	-1	-0.859	-0.902	45.153	-0.091	-0.091	0.000	0.000	0.000	0.000
271	R	271	VAL	0	-0.029	-0.021	46.411	-0.002	-0.002	0.000	0.000	0.000	0.000
272	R	272	ILE	0	-0.002	0.010	49.331	0.003	0.003	0.000	0.000	0.000	0.000
273	R	273	ASP	-1	-0.719	-0.820	52.238	-0.079	-0.079	0.000	0.000	0.000	0.000
274	R	274	TYR	0	0.031	0.010	52.657	0.001	0.001	0.000	0.000	0.000	0.000
275	R	275	SER	0	-0.083	-0.060	54.558	0.003	0.003	0.000	0.000	0.000	0.000
276	R	276	THR	0	-0.042	-0.036	56.875	0.002	0.002	0.000	0.000	0.000	0.000
277	R	277	TYR	0	-0.051	-0.044	53.129	0.001	0.001	0.000	0.000	0.000	0.000
278	R	278	HIS	0	-0.066	-0.040	56.844	0.002	0.002	0.000	0.000	0.000	0.000
279	R	279	GLY	0	0.023	0.016	55.916	0.002	0.002	0.000	0.000	0.000	0.000
280	R	280	ASP	-1	-0.854	-0.911	54.489	-0.067	-0.067	0.000	0.000	0.000	0.000
281	R	281	GLY	0	0.008	0.004	52.412	0.000	0.000	0.000	0.000	0.000	0.000
282	R	282	THR	0	-0.064	-0.054	50.141	-0.004	-0.004	0.000	0.000	0.000	0.000
283	R	283	ASP	-1	-0.821	-0.877	48.983	-0.082	-0.082	0.000	0.000	0.000	0.000
284	R	284	LEU	0	-0.046	-0.022	47.865	-0.004	-0.004	0.000	0.000	0.000	0.000
285	R	285	PRO	0	0.003	0.001	42.891	0.001	0.001	0.000	0.000	0.000	0.000
286	R	286	ASP	-1	-0.884	-0.931	41.850	-0.110	-0.110	0.000	0.000	0.000	0.000
287	R	287	VAL	0	-0.023	0.002	40.087	0.002	0.002	0.000	0.000	0.000	0.000
288	R	288	ARG	1	0.898	0.957	43.339	0.090	0.090	0.000	0.000	0.000	0.000
289	R	289	THR	0	-0.010	-0.013	38.878	0.001	0.001	0.000	0.000	0.000	0.000
290	R	290	ALA	0	-0.004	-0.004	42.092	-0.001	-0.001	0.000	0.000	0.000	0.000
291	R	291	LYS	1	0.814	0.904	40.580	0.137	0.137	0.000	0.000	0.000	0.000
292	R	292	THR	0	-0.014	-0.015	44.128	0.005	0.005	0.000	0.000	0.000	0.000
293	R	293	LEU	0	-0.050	-0.014	44.163	-0.005	-0.005	0.000	0.000	0.000	0.000
294	R	294	PHE	0	0.035	0.010	47.295	0.004	0.004	0.000	0.000	0.000	0.000
295	R	295	TYR	0	0.024	0.004	46.270	-0.003	-0.003	0.000	0.000	0.000	0.000
296	R	296	ASP	-1	-0.764	-0.867	51.388	-0.086	-0.086	0.000	0.000	0.000	0.000
297	R	297	ARG	1	0.839	0.927	54.106	0.070	0.070	0.000	0.000	0.000	0.000
298	R	298	ASP	-1	-0.770	-0.871	56.708	-0.075	-0.075	0.000	0.000	0.000	0.000
299	R	299	ASP	-1	-0.960	-0.996	57.676	-0.075	-0.075	0.000	0.000	0.000	0.000
300	R	300	HIS	0	-0.049	-0.012	60.631	0.004	0.004	0.000	0.000	0.000	0.000
301	R	301	GLY	0	0.004	0.014	61.189	0.002	0.002	0.000	0.000	0.000	0.000
302	R	302	ASN	0	-0.077	-0.046	58.664	0.002	0.002	0.000	0.000	0.000	0.000
303	R	303	PRO	0	0.009	0.000	56.429	-0.002	-0.002	0.000	0.000	0.000	0.000
304	R	304	PRO	0	-0.014	-0.007	51.505	0.000	0.000	0.000	0.000	0.000	0.000
305	R	305	GLU	-1	-0.837	-0.928	52.537	-0.082	-0.082	0.000	0.000	0.000	0.000
306	R	306	LEU	0	0.030	0.015	51.098	-0.004	-0.004	0.000	0.000	0.000	0.000
307	R	307	SER	0	-0.021	-0.015	49.404	-0.005	-0.005	0.000	0.000	0.000	0.000
308	R	308	THR	0	-0.018	-0.012	46.967	-0.006	-0.006	0.000	0.000	0.000	0.000
309	R	309	ILE	0	0.009	0.004	46.528	-0.005	-0.005	0.000	0.000	0.000	0.000
310	R	310	LYS	1	0.833	0.902	44.073	0.110	0.110	0.000	0.000	0.000	0.000
311	R	311	VAL	0	-0.014	-0.008	42.158	-0.003	-0.003	0.000	0.000	0.000	0.000
312	R	312	GLU	-1	-0.770	-0.874	41.449	-0.145	-0.145	0.000	0.000	0.000	0.000
313	R	313	ILE	0	-0.073	-0.011	41.632	-0.005	-0.005	0.000	0.000	0.000	0.000
314	R	314	SER	0	0.019	-0.005	39.345	-0.003	-0.003	0.000	0.000	0.000	0.000
315	R	315	PRO	0	-0.016	0.021	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
316	R	316	SER	0	-0.006	-0.018	37.409	-0.008	-0.008	0.000	0.000	0.000	0.000
317	R	317	THR	0	0.073	0.045	36.630	0.006	0.006	0.000	0.000	0.000	0.000
318	R	318	ILE	0	-0.034	-0.027	35.048	-0.004	-0.004	0.000	0.000	0.000	0.000
319	R	319	VAL	0	-0.022	0.004	30.700	0.001	0.001	0.000	0.000	0.000	0.000
320	R	320	THR	0	0.005	-0.008	29.264	-0.005	-0.005	0.000	0.000	0.000	0.000
321	R	321	ARG	1	0.770	0.860	25.390	0.271	0.271	0.000	0.000	0.000	0.000
322	R	322	LEU	0	-0.037	-0.019	24.931	0.014	0.014	0.000	0.000	0.000	0.000
323	R	323	ILE	0	0.017	0.009	18.645	-0.020	-0.020	0.000	0.000	0.000	0.000
324	R	324	PHE	0	-0.019	-0.004	19.680	0.023	0.023	0.000	0.000	0.000	0.000
325	R	325	ASN	0	0.021	0.003	14.390	-0.053	-0.053	0.000	0.000	0.000	0.000
326	R	326	GLN	0	0.044	0.011	14.689	0.127	0.127	0.000	0.000	0.000	0.000
327	R	327	ASN	0	-0.028	-0.024	16.645	0.044	0.044	0.000	0.000	0.000	0.000
328	R	328	GLU	-1	-0.917	-0.964	17.977	-0.123	-0.123	0.000	0.000	0.000	0.000
329	R	329	LEU	0	-0.032	-0.014	19.497	0.015	0.015	0.000	0.000	0.000	0.000
330	R	330	LEU	0	-0.064	-0.034	22.309	0.015	0.015	0.000	0.000	0.000	0.000
331	R	331	PRO	0	-0.002	0.022	18.541	-0.016	-0.016	0.000	0.000	0.000	0.000
332	R	332	LEU	0	-0.031	-0.010	19.535	0.028	0.028	0.000	0.000	0.000	0.000
333	R	333	TYR	0	0.046	0.005	16.803	-0.026	-0.026	0.000	0.000	0.000	0.000
334	R	334	VAL	0	0.088	0.049	18.687	0.041	0.041	0.000	0.000	0.000	0.000
335	R	335	ASN	0	-0.031	-0.012	21.146	0.028	0.028	0.000	0.000	0.000	0.000
336	R	336	ASP	-1	-0.737	-0.823	23.305	-0.280	-0.280	0.000	0.000	0.000	0.000
337	R	337	LEU	0	-0.008	0.005	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
338	R	338	VAL	0	-0.013	-0.010	25.655	0.006	0.006	0.000	0.000	0.000	0.000
339	R	339	ASP	-1	-0.801	-0.872	29.109	-0.147	-0.147	0.000	0.000	0.000	0.000
340	R	340	ILE	0	0.018	0.017	25.476	0.005	0.005	0.000	0.000	0.000	0.000
341	R	341	TRP	0	0.005	-0.001	29.478	0.008	0.008	0.000	0.000	0.000	0.000
342	R	342	TYR	0	0.032	-0.006	26.955	-0.009	-0.009	0.000	0.000	0.000	0.000
343	R	343	GLU	-1	-0.880	-0.949	29.890	-0.122	-0.122	0.000	0.000	0.000	0.000
344	R	344	GLY	0	-0.022	-0.003	32.360	0.004	0.004	0.000	0.000	0.000	0.000
345	R	345	LYS	1	0.877	0.944	33.903	0.132	0.132	0.000	0.000	0.000	0.000
346	R	346	LEU	0	-0.013	-0.002	33.134	-0.006	-0.006	0.000	0.000	0.000	0.000
347	R	347	TYR	0	0.037	0.028	30.525	0.004	0.004	0.000	0.000	0.000	0.000
348	R	348	SER	0	-0.045	-0.054	31.486	-0.003	-0.003	0.000	0.000	0.000	0.000
349	R	349	GLY	0	-0.002	-0.008	30.416	0.003	0.003	0.000	0.000	0.000	0.000
350	R	350	TYR	0	0.013	0.015	26.534	0.000	0.000	0.000	0.000	0.000	0.000
351	R	351	ILE	0	-0.003	0.012	20.817	0.001	0.001	0.000	0.000	0.000	0.000
352	R	352	ALA	0	0.019	0.022	23.482	-0.009	-0.009	0.000	0.000	0.000	0.000
353	R	353	ASP	-1	-0.712	-0.869	18.095	-0.635	-0.635	0.000	0.000	0.000	0.000
354	R	354	ARG	1	0.682	0.801	12.903	0.872	0.872	0.000	0.000	0.000	0.000
355	R	355	VAL	0	-0.020	0.012	12.169	-0.036	-0.036	0.000	0.000	0.000	0.000
356	R	356	LYS	1	0.783	0.870	7.788	1.344	1.344	0.000	0.000	0.000	0.000
357	R	357	THR	0	0.036	0.006	7.555	0.097	0.097	0.000	0.000	0.000	0.000
358	R	358	GLU	-1	-0.764	-0.882	2.390	-11.263	-9.032	1.523	-1.677	-2.077	-0.021
359	R	359	PHE	0	-0.049	-0.022	5.169	0.447	0.494	-0.001	-0.001	-0.046	0.000
360	R	360	ASN	0	-0.035	-0.006	8.236	0.382	0.382	0.000	0.000	0.000	0.000
361	R	361	ASP	-1	-0.730	-0.824	9.520	-1.085	-1.085	0.000	0.000	0.000	0.000
362	R	362	ARG	1	0.852	0.920	11.686	0.633	0.633	0.000	0.000	0.000	0.000
363	R	363	LEU	0	-0.014	0.002	15.183	-0.054	-0.054	0.000	0.000	0.000	0.000
364	R	364	ILE	0	0.017	0.009	18.336	0.024	0.024	0.000	0.000	0.000	0.000
365	R	365	PHE	0	-0.021	-0.018	21.182	0.008	0.008	0.000	0.000	0.000	0.000
366	R	366	VAL	0	0.033	0.011	24.510	0.003	0.003	0.000	0.000	0.000	0.000
367	R	367	GLU	-1	-0.814	-0.897	27.601	-0.166	-0.166	0.000	0.000	0.000	0.000
368	R	368	SER	0	-0.028	-0.029	30.964	0.006	0.006	0.000	0.000	0.000	0.000
369	R	369	GLY	0	0.005	0.014	32.861	0.009	0.009	0.000	0.000	0.000	0.000
370	R	370	ASP	-1	-0.763	-0.896	35.357	-0.148	-0.148	0.000	0.000	0.000	0.000
371	R	371	LYS	1	0.863	0.918	35.831	0.141	0.141	0.000	0.000	0.000	0.000
372	R	372	PRO	0	-0.033	-0.012	37.774	0.000	0.000	0.000	0.000	0.000	0.000
373	R	373	ASN	0	-0.040	-0.017	39.881	0.010	0.010	0.000	0.000	0.000	0.000
374	R	374	VAL	0	-0.016	0.009	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
375	R	375	ILE	0	0.002	0.019	33.748	-0.016	-0.016	0.000	0.000	0.000	0.000

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