FMO DATABASE

FMODB ID: 7K62K

Calculation Name: 1WP5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WP5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5011494.685419
FMO2-HF: Nuclear repulsion	4883652.111799
FMO2-HF: Total energy	-127842.57362
FMO2-MP2: Total energy	-128217.551238

3D Structure Molmil

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-141.251	-135.798	22.731	-11.724	-16.46	-0.127

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.895

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	3	ALA	0	0.033	0.021	3.875	-0.558	0.571	-0.012	-0.541	-0.576	0.001
4	A	4	SER	0	-0.011	0.004	4.502	-9.169	-9.145	-0.001	-0.012	-0.011	0.000
49	A	49	THR	0	0.002	-0.015	3.673	-2.087	-1.693	0.000	-0.156	-0.238	-0.001
50	A	50	LYS	1	0.772	0.847	2.051	4.713	4.053	10.163	-5.621	-3.882	-0.049
51	A	51	ASP	-1	-0.804	-0.885	2.981	-42.785	-42.160	0.036	0.310	-0.971	-0.008
52	A	52	VAL	0	-0.045	-0.034	3.455	-9.712	-9.335	0.008	-0.068	-0.317	0.000
64	A	64	TYR	0	0.022	0.011	2.675	0.388	1.019	0.382	-0.179	-0.834	0.000
66	A	66	PRO	0	0.003	-0.001	2.154	-1.898	-2.681	4.213	-0.806	-2.624	-0.006
67	A	67	VAL	0	0.031	0.017	4.522	1.643	1.812	0.000	-0.032	-0.137	0.000
68	A	68	HIS	0	0.002	-0.016	2.341	-9.408	-7.351	7.279	-4.140	-5.197	-0.059
69	A	69	GLU	-1	-0.849	-0.894	4.633	-35.191	-34.966	-0.001	-0.018	-0.206	0.000
130	A	130	ARG	1	0.918	0.950	5.170	17.636	17.682	-0.001	0.001	-0.045	0.000
131	A	131	TYR	0	-0.001	-0.037	2.728	-0.650	0.569	0.665	-0.462	-1.422	-0.005
5	A	5	GLU	-1	-0.932	-0.965	6.316	-25.058	-25.058	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.825	-0.883	7.566	-31.554	-31.554	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.034	-0.028	8.399	1.632	1.632	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.033	0.018	11.153	-0.281	-0.281	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.028	-0.008	9.742	-0.486	-0.486	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.030	-0.028	12.913	1.884	1.884	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.001	-0.008	14.859	-0.882	-0.882	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.047	-0.040	17.463	0.361	0.361	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.811	0.892	20.344	12.260	12.260	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.887	-0.942	22.825	-11.898	-11.898	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.029	-0.010	19.014	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.055	-0.027	18.320	-0.360	-0.360	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.009	-0.015	13.667	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.801	0.895	13.792	17.048	17.048	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.857	0.945	7.700	34.456	34.456	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.004	-0.012	12.412	1.502	1.502	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.088	0.057	13.323	0.203	0.203	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.068	0.030	13.928	1.687	1.687	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.956	0.976	16.429	15.933	15.933	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.067	-0.052	17.468	1.320	1.320	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.067	0.057	18.923	0.617	0.617	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.012	0.006	20.534	0.806	0.806	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.075	-0.037	22.494	0.671	0.671	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.014	-0.002	24.210	0.565	0.565	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.009	-0.010	25.696	0.361	0.361	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.056	0.022	23.106	0.246	0.246	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.023	-0.002	24.130	0.134	0.134	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.859	-0.934	25.826	-11.240	-11.240	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.003	-0.007	19.213	-0.440	-0.440	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.035	-0.016	22.943	0.481	0.481	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.049	-0.011	23.238	-0.893	-0.893	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.920	0.963	25.478	12.146	12.146	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.816	-0.907	28.656	-9.942	-9.942	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.023	-0.015	30.913	0.165	0.165	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.751	-0.848	24.505	-13.371	-13.371	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.940	0.953	25.515	11.787	11.787	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.030	0.006	20.640	-0.479	-0.479	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.054	-0.012	19.086	0.355	0.355	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.048	-0.042	15.986	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.017	0.011	17.319	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.017	0.008	13.558	0.759	0.759	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.741	-0.856	12.922	-21.781	-21.781	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.056	-0.013	8.490	0.500	0.500	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.066	0.030	5.736	-7.783	-7.783	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.023	0.031	6.182	4.557	4.557	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.042	-0.010	8.258	-0.523	-0.523	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.015	0.008	10.704	1.300	1.300	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.007	-0.008	13.777	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.022	-0.036	16.616	0.381	0.381	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.092	0.057	19.560	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.806	0.897	21.541	12.002	12.002	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.008	-0.006	20.794	0.083	0.083	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.071	-0.044	16.117	-0.274	-0.274	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.044	-0.036	9.695	0.589	0.589	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.000	0.002	11.091	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	CYS	0	0.048	0.010	6.632	-0.234	-0.234	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.036	-0.003	7.032	5.060	5.060	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.000	0.004	9.597	-1.120	-1.120	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.892	-0.957	11.430	-22.784	-22.784	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.016	-0.006	12.988	1.403	1.403	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.851	0.894	16.659	13.462	13.462	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.039	0.006	17.711	-0.442	-0.442	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.927	20.620	11.694	11.694	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.792	-0.836	21.070	-13.439	-13.439	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.010	-0.003	21.155	-0.578	-0.578	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.009	0.017	18.131	-0.410	-0.410	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.041	0.013	15.974	0.580	0.580	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.012	0.001	17.623	-0.731	-0.731	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.038	0.012	12.240	-0.448	-0.448	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.001	0.007	14.669	-0.795	-0.795	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.086	-0.050	16.535	1.021	1.021	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.037	-0.004	10.112	-0.519	-0.519	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.019	-0.019	8.244	-0.840	-0.840	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.049	-0.002	12.507	0.714	0.714	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.006	-0.012	16.031	-0.280	-0.280	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.889	-0.930	18.368	-11.923	-11.923	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.913	0.933	22.130	10.796	10.796	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.825	-0.899	24.649	-10.790	-10.790	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.812	-0.882	19.325	-14.182	-14.182	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.842	-0.908	21.841	-12.008	-12.008	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.003	-0.012	16.396	-0.288	-0.288	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.012	0.011	19.626	0.363	0.363	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.884	0.951	17.975	14.545	14.545	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.030	0.010	15.253	-0.670	-0.670	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.043	-0.026	13.886	1.049	1.049	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.012	0.015	11.510	-1.584	-1.584	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.013	-0.014	9.027	1.837	1.837	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.023	0.007	8.426	-2.797	-2.797	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.835	-0.917	8.864	-24.620	-24.620	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.025	-0.036	6.353	1.025	1.025	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.897	-0.961	11.232	-18.468	-18.468	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.021	0.010	14.470	1.406	1.406	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.032	-0.023	16.600	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.062	0.034	18.878	0.239	0.239	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.075	-0.045	18.411	-0.271	-0.271	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.040	0.026	12.792	-0.319	-0.319	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.016	-0.008	18.588	0.538	0.538	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.003	-0.005	17.026	-0.207	-0.207	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.019	0.000	22.829	0.506	0.506	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.044	-0.051	25.695	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	114	ARG	1	1.007	1.025	27.880	9.251	9.251	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.032	-0.033	30.703	0.353	0.353	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.017	0.009	31.801	0.220	0.220	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.039	-0.007	28.507	0.292	0.292	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.036	0.023	27.290	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.797	0.896	19.663	13.570	13.570	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.911	0.975	22.420	10.723	10.723	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.012	-0.021	17.965	0.332	0.332	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.767	-0.868	17.899	-14.194	-14.194	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.019	0.015	11.887	-0.345	-0.345	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.927	0.948	12.437	13.744	13.744	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.118	-0.066	11.957	-1.309	-1.309	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.025	-0.010	11.227	0.695	0.695	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.875	0.960	6.865	22.516	22.516	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.003	0.008	5.869	1.512	1.512	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.012	-0.007	5.215	-1.354	-1.354	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.014	-0.003	7.152	0.264	0.264	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.922	0.951	9.654	16.883	16.883	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.056	0.045	11.282	-1.190	-1.190	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.055	-0.013	9.101	0.624	0.624	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.024	0.007	13.617	0.136	0.136	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.021	0.016	16.009	-0.451	-0.451	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.032	-0.007	16.904	0.191	0.191	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.041	-0.014	20.671	-0.353	-0.353	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.005	0.016	23.325	0.341	0.341	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.880	0.918	25.835	9.243	9.243	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.044	-0.029	29.475	0.047	0.047	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.818	-0.902	30.626	-8.835	-8.835	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.824	-0.884	28.647	-10.004	-10.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.016	0.000	26.069	-0.441	-0.441	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.062	-0.021	21.651	0.270	0.270	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.018	-0.012	24.633	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.764	-0.848	24.019	-11.450	-11.450	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.022	-0.020	17.850	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.033	-0.025	20.792	-0.675	-0.675	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.010	0.012	15.436	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.040	-0.046	18.835	0.374	0.374	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.758	-0.891	21.002	-12.354	-12.354	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.086	-0.048	23.338	0.167	0.167	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.106	-0.055	25.467	0.501	0.501	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.006	0.022	27.096	0.639	0.639	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.810	-0.889	29.887	-8.464	-8.464	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.031	-0.014	28.154	-0.300	-0.300	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	0.001	31.048	0.390	0.390	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.030	-0.006	30.408	-0.270	-0.270	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.042	0.014	33.605	0.327	0.327	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.057	-0.052	34.692	-0.193	-0.193	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.023	36.993	0.227	0.227	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.039	-0.044	38.445	0.144	0.144	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.029	0.026	40.484	0.181	0.181	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.069	-0.033	40.593	0.252	0.252	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.038	0.022	38.183	-0.225	-0.225	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.060	-0.032	36.644	0.269	0.269	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.029	-0.004	35.132	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.004	0.002	31.385	0.223	0.223	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.723	-0.839	32.994	-8.891	-8.891	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.784	-0.877	25.604	-11.576	-11.576	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.014	0.001	28.667	-0.234	-0.234	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.774	-0.892	30.626	-8.287	-8.287	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.063	-0.014	26.594	0.137	0.137	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.005	-0.016	27.552	-0.190	-0.190	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.023	0.025	22.556	-0.235	-0.235	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.064	-0.028	22.605	0.353	0.353	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.043	0.016	19.965	-0.469	-0.469	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.029	0.015	14.662	0.407	0.407	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.980	0.999	17.298	13.457	13.457	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.013	0.003	19.976	0.556	0.556	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.053	0.019	23.047	-0.268	-0.268	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.019	0.004	25.855	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.038	-0.018	26.814	0.338	0.338	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.936	0.974	30.492	7.630	7.630	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.053	0.029	32.117	0.073	0.073	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.028	0.020	32.946	0.179	0.179	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.108	-0.058	35.991	0.056	0.056	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.048	0.037	34.914	0.196	0.196	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.943	0.967	39.329	6.757	6.757	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.888	-0.953	41.126	-6.850	-6.850	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.008	0.005	40.876	0.090	0.090	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.831	-0.892	39.293	-7.777	-7.777	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.039	-0.030	33.629	-0.149	-0.149	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.039	-0.023	31.002	0.171	0.171	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.032	-0.010	32.188	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.006	-0.030	28.571	-0.269	-0.269	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.046	-0.052	28.647	0.420	0.420	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.020	0.029	27.622	-0.462	-0.462	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.015	-0.003	24.625	0.240	0.240	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.039	-0.019	28.873	0.137	0.137	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.033	-0.032	28.229	-0.168	-0.168	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.007	-0.028	31.536	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.913	0.935	34.911	8.031	8.031	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.868	-0.904	36.912	-8.549	-8.549	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.788	-0.870	31.851	-9.893	-9.893	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.103	-0.069	36.525	0.316	0.316	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.017	-0.009	36.333	-0.254	-0.254	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.000	0.007	36.242	0.292	0.292	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.002	-0.014	36.179	-0.241	-0.241	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.041	0.029	37.623	0.185	0.185	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.017	-0.025	38.927	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	214	GLN	0	0.088	0.023	40.247	-0.140	-0.140	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.753	0.872	41.153	6.480	6.480	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.093	0.052	42.294	0.114	0.114	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.060	-0.019	43.321	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.029	0.012	40.293	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.752	0.851	41.536	7.167	7.167	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.842	0.919	40.570	7.420	7.420	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.035	0.000	40.909	0.301	0.301	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.996	0.997	41.134	6.552	6.552	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.095	0.050	37.384	0.095	0.095	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.000	-0.020	40.730	0.030	0.030	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.965	-0.966	43.898	-6.543	-6.543	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.065	-0.034	41.391	0.102	0.102	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.925	-0.954	43.385	-6.664	-6.664	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.741	0.849	36.103	8.296	8.296	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.008	-0.011	39.439	0.187	0.187	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.014	0.010	37.656	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.846	0.914	32.596	8.918	8.918	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.100	-0.056	35.854	0.243	0.243	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.846	0.924	37.379	7.770	7.770	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.915	0.924	39.495	6.855	6.855	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.046	0.049	40.891	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.035	-0.020	41.600	0.214	0.214	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.004	0.005	42.922	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.021	0.005	39.586	0.059	0.059	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.048	0.045	42.726	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.916	0.958	46.069	6.002	6.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.778	-0.842	47.844	-6.541	-6.541	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.038	-0.025	50.079	0.151	0.151	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.946	0.968	51.923	5.508	5.508	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.014	-0.002	53.268	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.001	0.004	48.177	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.020	0.027	47.411	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.041	0.041	44.701	-0.211	-0.211	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.776	0.855	40.980	6.997	6.997	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.024	0.001	36.391	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.002	-0.005	36.560	-0.116	-0.116	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.006	33.706	-0.296	-0.296	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.073	-0.047	32.673	0.311	0.311	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.004	0.007	30.373	-0.334	-0.334	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.011	0.021	31.116	0.398	0.398	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	-0.005	31.823	-0.340	-0.340	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.031	0.022	33.728	0.091	0.091	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.810	-0.911	36.367	-7.897	-7.897	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.000	0.004	34.900	0.083	0.083	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.714	-0.843	32.033	-10.144	-10.144	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.030	-0.022	33.481	0.450	0.450	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.017	-0.013	33.494	-0.371	-0.371	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.033	0.012	32.403	0.143	0.143	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.027	-0.025	34.397	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.045	0.020	31.081	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.010	-0.026	35.545	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.817	-0.892	36.864	-7.692	-7.692	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.774	0.877	38.314	7.033	7.033	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.046	-0.019	35.560	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.018	0.030	36.914	-0.127	-0.127	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.033	-0.032	33.292	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.855	-0.903	37.496	-7.662	-7.662	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.071	-0.049	35.890	-0.334	-0.334	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.014	0.006	38.169	0.230	0.230	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.883	0.962	36.067	8.586	8.586	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.018	-0.003	36.370	0.230	0.230	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.014	-0.003	39.505	0.172	0.172	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.910	-0.946	42.349	-7.329	-7.329	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.059	-0.013	39.827	0.203	0.203	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.961	0.968	44.112	6.345	6.345	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.003	-0.002	42.213	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.084	-0.038	45.845	0.173	0.173	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.780	-0.872	46.507	-6.409	-6.409	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.912	0.942	44.082	6.681	6.681	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.041	-0.008	47.111	-0.053	-0.053	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.029	-0.049	48.596	0.101	0.101	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.008	-0.021	46.911	-0.206	-0.206	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.029	0.031	46.249	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.049	-0.028	46.475	0.176	0.176	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.009	-0.013	46.040	-0.110	-0.110	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.005	0.004	41.855	0.081	0.081	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.028	0.028	40.906	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.804	-0.903	45.316	-6.435	-6.435	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.815	-0.907	45.114	-6.830	-6.830	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.999	-0.991	46.140	-6.153	-6.153	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.913	-0.960	47.872	-6.805	-6.805	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.015	-0.008	43.144	-0.189	-0.189	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.016	0.012	42.365	-0.234	-0.234	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.862	0.898	41.639	7.309	7.309	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.038	-0.015	36.770	-0.170	-0.170	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.064	-0.042	33.587	0.083	0.083	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.023	0.001	30.554	-0.308	-0.308	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.039	0.020	31.761	0.220	0.220	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.075	-0.029	28.713	-0.430	-0.430	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.844	0.904	29.228	10.796	10.796	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.045	-0.020	28.034	-0.510	-0.510	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.894	-0.948	26.614	-11.703	-11.703	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.055	-0.038	30.200	0.065	0.065	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.798	-0.857	26.914	-11.849	-11.849	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.807	-0.913	26.885	-12.348	-12.348	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.884	0.924	20.932	14.325	14.325	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.010	-0.011	22.276	-0.908	-0.908	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.929	-0.962	23.890	-11.076	-11.076	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.839	0.913	22.623	11.988	11.988	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.066	-0.023	17.540	-0.614	-0.614	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.002	0.001	20.535	-0.479	-0.479	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.056	0.023	22.887	-0.129	-0.129	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.034	-0.019	18.622	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.049	-0.034	16.637	-0.494	-0.494	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.977	-0.989	19.665	-12.243	-12.243	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.003	-0.008	22.130	-0.159	-0.159	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.098	-0.031	13.536	0.800	0.800	0.000	0.000	0.000	0.000
322	A	322	HIS	1	0.695	0.823	14.928	18.473	18.473	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.012	0.028	20.153	0.333	0.333	0.000	0.000	0.000	0.000

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