FMO DATABASE

FMODB ID: 977G2

Calculation Name: 3WP9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WP9

Chain ID: A

ChEMBL ID:

UniProt ID: A5XB26

Base Structure: X-ray

Registration Date: 2025-10-04

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2501307.993475
FMO2-HF: Nuclear repulsion	2419374.432966
FMO2-HF: Total energy	-81933.560508
FMO2-MP2: Total energy	-82172.51334

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-294.918	-296.247	19.533	-10.001	-8.203	-0.102

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.875

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	PRO	0	-0.058	-0.016	3.443	-3.874	-2.553	0.044	-0.610	-0.755	-0.001
4	A	4	TYR	0	0.041	0.015	4.947	-6.695	-6.769	-0.001	-0.008	0.083	0.000
110	A	111	PRO	0	0.000	0.014	2.611	1.963	2.692	0.414	-0.305	-0.838	-0.002
111	A	112	GLY	0	0.000	-0.009	4.702	-0.659	-0.512	-0.001	-0.012	-0.134	0.000
130	A	131	THR	0	-0.036	-0.042	4.183	5.577	5.667	-0.001	-0.005	-0.083	0.000
132	A	133	ASP	-1	-0.918	-0.950	4.479	-39.977	-39.879	-0.001	-0.010	-0.087	0.000
133	A	134	ASP	-1	-0.875	-0.894	1.681	-136.492	-140.622	19.065	-8.946	-5.989	-0.097
134	A	135	VAL	0	0.005	0.008	3.259	15.960	16.450	0.014	-0.105	-0.400	-0.002
5	A	5	ALA	0	0.059	0.031	6.791	2.051	2.051	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.031	0.007	8.723	1.544	1.544	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.916	-0.951	12.433	-22.363	-22.363	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.016	-0.023	14.860	1.092	1.092	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.002	0.010	17.761	0.909	0.909	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.867	-0.952	20.388	-12.902	-12.902	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.036	-0.012	21.167	0.332	0.332	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.008	0.000	19.270	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.062	-0.033	19.907	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.052	-0.019	23.044	0.670	0.670	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.023	-0.009	22.393	-0.853	-0.853	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.018	-0.012	23.932	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.005	0.008	25.005	0.420	0.420	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.028	-0.024	26.797	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.948	0.974	28.799	10.742	10.742	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.063	-0.049	31.775	0.254	0.254	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.055	0.029	34.102	0.205	0.205	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.042	-0.001	30.660	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.018	-0.010	33.871	0.236	0.236	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.702	-0.806	34.300	-9.507	-9.507	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.066	-0.013	36.114	0.341	0.341	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.028	-0.007	37.091	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.078	-0.039	37.335	0.183	0.183	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.023	-0.040	32.174	-0.175	-0.175	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.075	-0.041	30.389	0.291	0.291	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.010	0.000	27.414	-0.369	-0.369	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.023	0.017	25.733	0.510	0.510	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.032	0.026	25.486	-0.670	-0.670	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.006	-0.006	26.078	0.797	0.797	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.028	0.011	27.182	-0.382	-0.382	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.046	0.011	29.592	0.326	0.326	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.047	-0.024	30.424	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.036	0.025	31.925	0.360	0.360	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.008	-0.008	32.201	-0.304	-0.304	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.050	-0.021	35.442	0.318	0.318	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.020	-0.038	37.403	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.064	-0.005	38.191	-0.156	-0.156	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.006	0.005	39.274	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.049	-0.019	37.895	0.063	0.063	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	-0.004	33.655	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.052	-0.035	36.834	0.157	0.157	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.012	0.021	32.135	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.011	-0.013	36.779	0.134	0.134	0.000	0.000	0.000	0.000
48	A	48	CYS	0	0.001	-0.025	37.146	-0.230	-0.230	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.836	-0.903	37.426	-8.231	-8.231	0.000	0.000	0.000	0.000
50	A	50	GLU	0	-0.046	-0.047	34.615	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.026	-0.011	30.989	-0.363	-0.363	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.009	0.004	29.415	0.135	0.135	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.008	0.014	29.561	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.019	-0.010	30.426	0.376	0.376	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.002	0.011	31.181	-0.214	-0.214	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.000	-0.008	29.751	0.234	0.234	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.009	-0.008	33.819	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.016	-0.008	35.541	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.741	-0.842	37.590	-7.715	-7.715	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.020	-0.016	40.394	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.053	-0.024	42.349	0.182	0.182	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.030	0.020	39.827	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.012	0.015	38.284	0.228	0.228	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.021	0.024	40.864	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.032	-0.040	42.575	0.016	0.016	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.008	-0.004	37.330	-0.175	-0.175	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.038	-0.012	34.785	0.222	0.222	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.021	-0.016	36.619	-0.319	-0.319	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.012	0.001	33.508	0.104	0.104	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.028	0.012	34.112	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.000	0.001	32.375	-0.277	-0.277	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.027	0.025	28.119	-0.190	-0.190	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.012	0.002	29.138	-0.431	-0.431	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.956	-0.971	29.696	-9.643	-9.643	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.011	0.022	27.138	-0.264	-0.264	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.045	0.029	25.097	-0.428	-0.428	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.014	-0.029	24.986	-0.488	-0.488	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.066	-0.038	26.396	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.828	-0.913	21.538	-14.017	-14.017	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.022	0.012	21.218	-0.808	-0.808	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.047	-0.026	22.111	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.035	-0.022	19.447	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.068	0.032	17.606	-0.559	-0.559	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.003	-0.006	17.518	-0.761	-0.761	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.016	-0.020	19.298	-0.251	-0.251	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.818	-0.879	14.496	-22.032	-22.032	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.020	0.009	14.383	-1.078	-1.078	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.014	-0.006	15.387	-0.740	-0.740	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.044	-0.021	17.666	0.156	0.156	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.675	0.803	9.816	26.199	26.199	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.010	0.015	13.278	0.816	0.816	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.002	-0.012	10.686	-0.378	-0.378	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.017	-0.002	11.629	-1.337	-1.337	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.870	-0.916	7.920	-33.218	-33.218	0.000	0.000	0.000	0.000
95	A	96	HIS	1	0.828	0.914	8.662	28.321	28.321	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.025	0.010	13.347	-0.228	-0.228	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.810	-0.879	16.994	-13.862	-13.862	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.001	0.015	14.164	0.663	0.663	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.066	0.034	18.194	0.142	0.142	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.110	-0.056	20.861	0.839	0.839	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.076	0.042	21.379	0.528	0.528	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.817	-0.862	21.706	-13.279	-13.279	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.019	-0.012	16.431	-0.555	-0.555	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.003	0.005	18.313	-0.675	-0.675	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.073	-0.043	20.401	0.354	0.354	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.050	-0.009	15.440	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.024	-0.022	11.455	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.041	-0.015	10.684	0.163	0.163	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.837	-0.913	6.133	-31.634	-31.634	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.036	-0.009	6.878	1.851	1.851	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.084	-0.073	8.643	2.605	2.605	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.921	0.968	13.185	18.359	18.359	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.027	-0.027	15.051	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.047	-0.058	20.229	0.321	0.321	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.051	-0.037	23.491	0.473	0.473	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.831	-0.907	23.938	-11.837	-11.837	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.006	0.013	19.048	-0.253	-0.253	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.050	-0.018	22.364	0.416	0.416	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.032	0.022	19.494	-0.498	-0.498	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.014	-0.058	22.564	0.611	0.611	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.104	-0.070	23.576	0.406	0.406	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.779	-0.893	20.782	-13.712	-13.712	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.011	0.009	15.351	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.020	-0.008	13.218	0.158	0.158	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.017	0.006	10.431	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.010	0.023	8.377	2.233	2.233	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.011	-0.024	5.892	-3.212	-3.212	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.038	0.011	6.395	-0.649	-0.649	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.035	-0.028	5.796	-4.271	-4.271	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.043	-0.008	8.850	2.476	2.476	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.012	0.010	11.553	-0.458	-0.458	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.031	-0.033	14.646	1.596	1.596	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.015	0.006	17.168	0.348	0.348	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.006	-0.012	20.677	0.209	0.209	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.011	0.023	23.988	0.628	0.628	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.069	-0.060	25.222	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.001	0.016	20.161	-0.318	-0.318	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.004	-0.014	23.810	0.609	0.609	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.019	0.004	22.082	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.004	0.004	25.097	0.521	0.521	0.000	0.000	0.000	0.000
147	A	148	ASN	0	0.009	-0.011	27.359	-0.397	-0.397	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.061	-0.028	28.855	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.832	0.952	24.078	11.301	11.301	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.952	0.961	21.454	12.729	12.729	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.019	0.014	16.034	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.021	-0.007	16.426	0.740	0.740	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.028	0.022	12.319	-1.336	-1.336	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.020	-0.044	12.007	1.514	1.514	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.007	-0.014	10.206	-2.281	-2.281	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.002	-0.001	10.303	-0.793	-0.793	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.039	0.000	8.444	-0.674	-0.674	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.048	0.021	9.333	2.800	2.800	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.050	0.024	10.904	-1.685	-1.685	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.786	0.883	10.782	25.535	25.535	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.040	-0.023	6.727	3.544	3.544	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.013	0.004	9.152	-3.099	-3.099	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.038	0.013	9.300	2.514	2.514	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.010	-0.019	13.607	-0.269	-0.269	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.010	-0.003	16.790	0.402	0.402	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.002	0.000	18.643	0.030	0.030	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.022	-0.018	22.186	0.427	0.427	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.036	0.030	25.095	0.584	0.584	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.035	0.001	27.338	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.044	0.009	22.940	-0.618	-0.618	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.043	-0.023	25.875	0.442	0.442	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.007	0.015	23.250	-0.262	-0.262	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.050	0.024	27.188	0.478	0.478	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.048	-0.019	29.730	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.036	-0.031	30.367	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.012	0.020	25.570	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.011	0.000	21.545	0.373	0.373	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.002	-0.006	18.718	-0.336	-0.336	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.762	-0.876	15.572	-17.481	-17.481	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.013	0.010	14.909	-0.879	-0.879	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.046	-0.011	14.470	1.616	1.616	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.023	-0.012	16.870	-0.537	-0.537	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.006	0.004	16.659	0.803	0.803	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.017	-0.025	20.476	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.838	0.929	23.846	12.803	12.803	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.063	-0.051	26.120	0.622	0.622	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.003	0.010	28.307	-0.121	-0.121	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.010	0.013	23.811	-0.408	-0.408	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.062	-0.029	27.592	0.404	0.404	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.024	0.008	26.708	-0.429	-0.429	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.013	0.016	29.276	0.568	0.568	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.001	-0.036	31.320	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.006	0.005	32.367	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.068	-0.031	26.239	-0.132	-0.132	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.009	-0.001	23.754	0.348	0.348	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.042	-0.031	21.336	-0.298	-0.298	0.000	0.000	0.000	0.000
197	A	198	ASN	0	0.047	0.042	18.794	1.186	1.186	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.044	-0.007	18.211	-1.205	-1.205	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.900	0.956	17.699	17.149	17.149	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.025	-0.009	20.411	-0.402	-0.402	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.018	0.000	19.536	0.624	0.624	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.021	0.007	23.402	-0.265	-0.265	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.019	0.004	23.728	0.796	0.796	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.000	-0.002	28.020	0.331	0.331	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.022	0.023	31.228	0.044	0.044	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.045	0.014	27.716	-0.335	-0.335	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.061	-0.027	30.525	0.403	0.403	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.030	0.027	28.778	-0.298	-0.298	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.007	-0.018	32.345	0.506	0.506	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.917	0.973	33.292	8.091	8.091	0.000	0.000	0.000	0.000
211	A	212	ASN	0	0.021	0.007	28.831	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.035	0.026	26.367	0.336	0.336	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.029	-0.022	24.560	-0.395	-0.395	0.000	0.000	0.000	0.000
214	A	215	ASN	0	0.032	0.000	22.295	0.969	0.969	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.015	-0.007	21.406	-0.540	-0.540	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.052	-0.003	15.990	0.105	0.105	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.049	-0.053	16.993	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.862	-0.934	14.749	-22.406	-22.406	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.059	-0.038	13.598	-1.238	-1.238	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.008	-0.008	13.194	0.497	0.497	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.924	-0.961	15.458	-14.795	-14.795	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.843	-0.908	17.685	-17.971	-17.971	0.000	0.000	0.000	0.000
223	A	224	ALA	-1	-0.969	-0.955	18.548	-13.787	-13.787	0.000	0.000	0.000	0.000

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