FMO DATABASE

FMODB ID: 6Z25Z

Calculation Name: 1UJN-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UJN

Chain ID: A

ChEMBL ID:

UniProt ID: P83703

Base Structure: X-ray

Registration Date: 2025-10-03

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5224741.856279
FMO2-HF: Nuclear repulsion	5097664.313408
FMO2-HF: Total energy	-127077.542871
FMO2-MP2: Total energy	-127460.711531

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.
-82.405	-78.295	36.048	-16.865	-23.292	-0.184

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 : 0.692 / q_NPA : 0.846

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	ARG	1	0.927	0.965	3.359	29.738	32.278	0.084	-1.031	-1.593	-0.005
4	A	4	LEU	0	-0.014	0.001	5.012	1.428	1.453	-0.001	-0.005	-0.018	0.000
15	A	15	LEU	0	-0.026	-0.009	2.870	-4.150	-3.317	1.316	-0.449	-1.700	0.002
16	A	16	VAL	0	0.014	0.004	3.639	2.642	3.637	0.224	-0.348	-0.871	-0.001
17	A	17	GLY	0	0.064	0.012	2.321	-20.082	-18.742	6.351	-3.682	-4.009	-0.028
18	A	18	GLU	-1	-0.875	-0.912	3.001	-24.437	-24.780	0.395	1.057	-1.109	-0.004
19	A	19	GLY	0	0.024	0.005	2.552	-8.070	-7.082	2.079	-1.272	-1.794	-0.016
20	A	20	VAL	0	-0.021	-0.031	2.251	-5.127	-4.002	4.350	-1.678	-3.798	-0.016
21	A	21	LEU	0	0.003	-0.005	3.138	3.259	2.501	0.094	0.933	-0.268	0.000
22	A	22	LYS	1	0.804	0.899	2.390	48.650	49.336	0.692	-0.328	-1.050	0.002
23	A	23	GLU	-1	-0.848	-0.904	3.308	-39.377	-38.534	0.097	-0.257	-0.683	-0.001
155	A	155	GLU	-1	-0.798	-0.894	4.629	-41.119	-40.910	-0.001	-0.013	-0.195	0.000
200	A	200	GLU	-1	-0.781	-0.872	1.745	-135.830	-140.203	20.368	-9.792	-6.204	-0.117
5	A	5	GLU	-1	-0.875	-0.955	8.651	-21.202	-21.202	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.007	0.017	11.628	0.303	0.303	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.824	0.901	14.735	16.643	16.643	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.849	-0.921	17.654	-11.961	-11.961	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.093	-0.047	20.544	-0.307	-0.307	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.009	-0.012	19.257	0.422	0.422	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.018	0.009	16.638	-0.562	-0.562	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.025	-0.037	13.006	0.386	0.386	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.014	0.002	8.685	-0.718	-0.718	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.011	-0.007	8.276	0.799	0.799	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.052	-0.018	6.528	1.082	1.082	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.011	-0.006	9.555	0.494	0.494	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.012	0.001	12.910	0.459	0.459	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.011	0.000	15.076	0.407	0.407	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.022	0.012	17.703	0.383	0.383	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.001	-0.001	20.911	0.579	0.579	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.028	-0.008	22.023	-0.341	-0.341	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.033	0.018	19.542	-0.243	-0.243	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.005	-0.004	20.988	0.434	0.434	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.022	0.003	15.122	-0.486	-0.486	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.006	19.001	0.543	0.543	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.005	-0.003	17.888	-0.712	-0.712	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.820	-0.914	18.389	-12.674	-12.674	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.937	0.949	19.168	10.112	10.112	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.898	0.965	17.338	14.608	14.608	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.024	-0.014	14.787	-0.368	-0.368	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.824	-0.900	15.899	-12.698	-12.698	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.002	0.000	16.850	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.009	-0.007	7.905	-0.474	-0.474	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.005	13.076	-0.473	-0.473	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.012	-0.026	15.414	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.844	-0.879	9.921	-22.100	-22.100	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.006	-0.012	10.364	-0.204	-0.204	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.006	0.005	12.562	0.169	0.169	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.921	0.958	15.870	14.697	14.697	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.040	-0.021	11.329	0.292	0.292	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.002	11.121	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.003	0.017	14.822	0.579	0.579	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.040	-0.012	16.934	0.705	0.705	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.926	0.951	19.604	11.522	11.522	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.018	0.030	22.710	0.274	0.274	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.035	0.005	19.214	-0.449	-0.449	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.020	-0.006	22.160	0.523	0.523	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.046	0.035	22.449	-0.413	-0.413	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.039	22.947	0.640	0.640	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.006	-0.011	23.469	-0.407	-0.407	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.041	22.525	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.015	0.005	23.114	0.426	0.426	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.740	-0.882	25.080	-10.706	-10.706	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.019	27.801	0.191	0.191	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.013	0.015	25.152	0.223	0.223	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.780	0.903	24.788	11.280	11.280	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.023	0.000	28.058	0.316	0.316	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.067	0.018	31.103	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.912	-0.933	33.585	-8.128	-8.128	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.022	-0.013	27.539	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.012	-0.020	28.364	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.044	0.026	29.871	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.956	0.988	28.691	9.480	9.480	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	-0.017	25.273	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.015	0.008	28.523	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.023	-0.018	30.259	0.137	0.137	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.002	0.006	23.732	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.031	-0.026	24.646	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.020	0.011	28.664	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.880	-0.922	32.202	-8.554	-8.554	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.776	0.876	27.689	9.298	9.298	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.005	0.016	30.455	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.044	-0.014	25.188	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.048	0.034	27.865	0.126	0.126	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.981	0.971	27.724	9.054	9.054	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.003	-0.003	25.869	0.034	0.034	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	0.012	23.893	-0.330	-0.330	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.020	-0.015	17.434	-0.305	-0.305	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.033	-0.013	19.983	0.104	0.104	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.002	13.789	-0.588	-0.588	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.013	0.003	15.386	0.634	0.634	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	0.012	12.630	-1.050	-1.050	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.019	-0.001	14.498	0.904	0.904	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.025	0.009	15.133	-0.978	-0.978	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.046	0.022	17.540	0.201	0.201	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.002	-0.005	19.329	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.006	0.001	18.834	0.447	0.447	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.005	0.000	15.954	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.866	-0.915	19.118	-12.339	-12.339	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.028	0.013	22.691	0.318	0.318	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.006	-0.004	20.925	0.294	0.294	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.054	0.019	21.312	0.077	0.077	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.043	0.019	21.836	0.284	0.284	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.004	-0.001	24.459	0.370	0.370	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.011	-0.001	22.226	0.308	0.308	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.011	24.258	0.142	0.142	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.052	-0.026	26.319	0.403	0.403	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.019	-0.029	27.289	0.398	0.398	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.043	-0.020	28.948	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.891	0.941	31.451	8.184	8.184	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.024	0.031	27.123	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.057	-0.018	23.849	0.150	0.150	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.048	0.033	19.542	-0.253	-0.253	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.025	-0.036	17.640	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.002	0.013	12.735	-0.483	-0.483	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.012	13.245	0.491	0.491	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.042	0.003	8.644	-1.576	-1.576	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.012	0.000	9.803	0.926	0.926	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.005	-0.008	10.525	-1.225	-1.225	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.001	-0.006	12.650	0.959	0.959	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.025	-0.008	13.454	-0.375	-0.375	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.071	0.036	14.673	-0.572	-0.572	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.050	-0.024	14.760	0.163	0.163	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.001	0.000	9.685	-0.379	-0.379	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.009	0.006	12.595	-0.550	-0.550	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.842	-0.902	14.838	-14.037	-14.037	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.020	0.015	16.858	0.235	0.235	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.034	-0.009	12.600	0.592	0.592	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.044	0.026	14.608	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.007	0.001	17.018	0.593	0.593	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.022	0.006	19.540	0.637	0.637	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.942	0.978	21.062	11.935	11.935	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.032	-0.008	21.708	-0.341	-0.341	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.023	-0.002	24.229	0.416	0.416	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.068	-0.034	26.625	-0.306	-0.306	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.041	-0.040	29.387	0.045	0.045	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.012	0.007	32.210	0.065	0.065	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.026	-0.017	35.999	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.863	-0.936	38.749	-7.459	-7.459	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.016	-0.013	36.341	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.822	0.897	30.313	9.566	9.566	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.001	-0.007	28.003	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.034	30.594	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.002	0.007	32.223	0.210	0.210	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.029	0.002	29.057	-0.299	-0.299	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.044	-0.012	27.107	0.326	0.326	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.020	0.000	24.631	-0.328	-0.328	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.011	0.001	23.019	0.232	0.232	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.023	0.018	18.658	-0.336	-0.336	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.044	0.005	14.880	0.305	0.305	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.018	-0.009	15.707	0.368	0.368	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.011	-0.004	11.746	-0.523	-0.523	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.064	-0.021	9.853	0.921	0.921	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.020	-0.002	6.049	-1.365	-1.365	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.027	0.005	6.494	1.409	1.409	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.018	0.000	5.335	3.644	3.644	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.795	0.862	6.971	28.266	28.266	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.004	0.001	8.946	2.249	2.249	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	-0.010	10.410	1.821	1.821	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.813	0.908	9.631	30.078	30.078	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.011	0.004	14.123	1.182	1.182	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.063	-0.016	15.371	0.906	0.906	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.019	0.006	17.491	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.056	0.024	20.031	-0.352	-0.352	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.060	0.020	21.489	-0.365	-0.365	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.043	0.022	19.465	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.051	-0.027	13.707	-0.471	-0.471	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.921	0.970	17.894	12.986	12.986	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.817	-0.906	20.354	-12.785	-12.785	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.006	-0.016	17.370	0.151	0.151	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.051	-0.021	14.654	-0.732	-0.732	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.030	0.025	18.189	0.092	0.092	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.790	-0.904	18.998	-13.215	-13.215	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.007	-0.004	16.040	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.044	0.024	17.893	0.088	0.088	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.801	0.909	20.725	13.816	13.816	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.017	-0.024	16.751	0.973	0.973	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.029	0.005	20.034	0.088	0.088	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.002	-0.003	20.661	0.426	0.426	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.031	-0.015	23.049	0.451	0.451	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.047	-0.027	20.598	0.247	0.247	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.027	0.018	22.585	0.163	0.163	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.870	-0.917	16.844	-18.766	-18.766	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.842	-0.937	19.735	-13.586	-13.586	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.056	-0.029	15.346	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.073	-0.040	14.348	-0.978	-0.978	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.004	0.014	17.420	0.237	0.237	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.906	0.966	17.119	16.923	16.923	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.033	0.007	17.203	-1.288	-1.288	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.871	-0.941	18.625	-13.247	-13.247	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.821	-0.878	15.940	-18.646	-18.646	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.063	-0.011	13.164	-1.108	-1.108	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.036	0.000	15.031	1.017	1.017	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.001	-0.014	13.606	-1.596	-1.596	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.028	0.007	12.550	-1.581	-1.581	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.015	0.010	12.583	-0.419	-0.419	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.045	0.019	9.223	-1.876	-1.876	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.785	0.850	7.697	16.788	16.788	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.005	0.003	9.091	-0.435	-0.435	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.042	0.013	6.056	0.776	0.776	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.020	0.003	7.438	2.659	2.659	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.021	-0.002	8.815	1.954	1.954	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.010	0.013	6.809	1.699	1.699	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.876	0.922	8.910	23.934	23.934	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.004	12.106	1.867	1.867	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.003	0.004	11.125	1.448	1.448	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.027	0.003	12.266	1.403	1.403	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.069	-0.020	13.966	1.255	1.255	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.823	0.896	16.836	15.984	15.984	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.005	0.017	13.792	0.892	0.892	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.970	0.986	16.776	18.209	18.209	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.006	0.001	19.504	0.808	0.808	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.068	-0.057	20.188	0.890	0.890	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.809	-0.910	18.165	-15.451	-15.451	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.862	-0.905	22.197	-11.436	-11.436	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.788	-0.895	24.917	-9.965	-9.965	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.060	0.027	25.409	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.080	-0.054	26.652	0.286	0.286	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.935	-0.963	28.462	-10.350	-10.350	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.938	0.963	30.343	9.050	9.050	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.036	-0.014	30.542	0.274	0.274	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.898	0.916	26.080	11.663	11.663	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.928	0.988	24.039	11.692	11.692	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.921	0.970	26.523	9.244	9.244	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.014	-0.002	26.696	0.208	0.208	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.008	0.000	21.861	-0.198	-0.198	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.055	-0.017	25.349	-0.265	-0.265	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.026	0.020	25.994	0.392	0.392	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.016	0.017	27.697	-0.321	-0.321	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.049	-0.046	25.208	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.012	0.006	30.316	0.050	0.050	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.011	0.013	33.665	0.222	0.222	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.026	0.017	30.957	0.104	0.104	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.060	0.020	32.000	-0.110	-0.110	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.000	0.003	33.343	0.179	0.179	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.024	0.017	33.982	0.193	0.193	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.839	-0.894	29.195	-10.581	-10.581	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.012	-0.003	33.715	0.146	0.146	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.001	0.000	36.813	0.032	0.032	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.057	-0.056	35.048	0.099	0.099	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.909	0.949	36.443	7.531	7.531	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.013	-0.020	31.770	-0.246	-0.246	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.013	0.007	31.636	-0.269	-0.269	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.012	0.009	31.056	-0.204	-0.204	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.012	-0.002	26.217	-0.080	-0.080	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.881	0.931	24.122	11.733	11.733	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.019	-0.004	23.850	0.055	0.055	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.019	0.003	24.746	0.048	0.048	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.020	0.022	27.854	0.253	0.253	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.026	-0.011	24.901	0.269	0.269	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.003	0.003	26.401	0.145	0.145	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.015	-0.029	27.965	0.198	0.198	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.034	0.026	30.825	0.333	0.333	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.056	-0.045	25.123	0.160	0.160	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.014	0.018	29.893	0.099	0.099	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.017	-0.019	32.613	0.213	0.213	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.017	0.003	31.484	0.195	0.195	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.028	0.007	31.436	0.129	0.129	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.038	-0.003	33.353	0.206	0.206	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.029	-0.017	36.206	0.250	0.250	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.013	-0.001	35.213	0.161	0.161	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.937	0.972	36.246	8.323	8.323	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.027	-0.011	38.226	0.203	0.203	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.069	-0.034	38.545	0.230	0.230	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.012	0.007	40.699	0.031	0.031	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.055	-0.024	36.264	-0.093	-0.093	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.903	-0.974	31.857	-9.777	-9.777	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.866	-0.953	34.451	-9.153	-9.153	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.004	-0.008	28.795	-0.311	-0.311	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.000	30.328	-0.307	-0.307	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.024	-0.007	30.659	-0.247	-0.247	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.013	-0.014	25.685	-0.200	-0.200	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.027	0.019	26.635	-0.380	-0.380	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.856	0.893	28.547	9.002	9.002	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.940	0.984	25.282	11.920	11.920	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.038	-0.005	22.870	-0.200	-0.200	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.036	0.001	25.659	-0.202	-0.202	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.024	0.016	28.685	0.043	0.043	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.007	-0.002	19.089	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.072	-0.039	23.778	-0.423	-0.423	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.057	-0.021	25.539	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.013	0.002	28.815	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.016	-0.006	29.996	0.230	0.230	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.035	0.026	32.996	-0.053	-0.053	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	0.003	34.695	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.016	0.001	37.865	0.168	0.168	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.016	0.000	41.213	-0.040	-0.040	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.015	-0.016	39.538	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.010	0.014	44.210	0.021	0.021	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.011	-0.016	43.227	-0.131	-0.131	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.838	-0.927	45.994	-6.561	-6.561	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.867	-0.945	45.814	-6.672	-6.672	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.022	-0.007	39.468	-0.130	-0.130	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.011	-0.007	42.605	-0.105	-0.105	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.017	-0.007	44.150	-0.073	-0.073	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.022	-0.007	39.577	-0.107	-0.107	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.040	-0.010	38.304	-0.251	-0.251	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.050	0.002	38.646	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	300	ARG	0	-0.005	-0.010	39.084	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.794	-0.876	44.427	-6.199	-6.199	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.826	0.900	46.911	6.410	6.410	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.850	0.884	49.344	6.362	6.362	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.973	0.997	50.188	5.606	5.606	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.042	-0.027	50.779	0.085	0.085	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.009	-0.020	45.415	-0.169	-0.169	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.858	-0.914	44.836	-6.616	-6.616	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.040	-0.005	44.224	-0.075	-0.075	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.030	-0.010	40.337	-0.088	-0.088	0.000	0.000	0.000	0.000
310	A	310	HIS	0	0.011	-0.012	36.745	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	311	TRP	0	0.046	0.022	35.617	-0.276	-0.276	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.028	-0.010	29.579	0.056	0.056	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.002	-0.002	32.921	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.017	-0.001	29.750	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.004	-0.014	31.793	0.252	0.252	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.015	0.019	30.958	0.238	0.238	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.013	0.013	25.540	-0.136	-0.136	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.011	0.017	26.189	0.036	0.036	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.874	0.952	26.768	9.544	9.544	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.010	0.000	27.845	0.265	0.265	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.022	-0.004	31.493	0.142	0.142	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.040	-0.026	32.526	-0.150	-0.150	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.909	0.950	35.445	7.858	7.858	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.069	0.062	39.141	-0.116	-0.116	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.019	-0.019	39.213	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.068	0.036	43.318	0.051	0.051	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.747	-0.859	45.822	-6.574	-6.574	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.008	-0.004	46.795	-0.053	-0.053	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.026	0.020	41.501	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.030	0.012	40.726	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.825	0.900	42.886	6.369	6.369	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.926	-0.954	45.058	-6.849	-6.849	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.005	-0.003	39.914	-0.082	-0.082	0.000	0.000	0.000	0.000
334	A	334	PHE	0	-0.004	-0.005	40.048	-0.153	-0.153	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.034	0.015	42.152	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.007	-0.004	41.364	-0.049	-0.049	0.000	0.000	0.000	0.000
337	A	337	TRP	0	-0.027	-0.028	34.810	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.956	0.977	39.003	7.044	7.044	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.824	-0.895	41.447	-7.109	-7.109	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.823	-0.885	36.913	-8.722	-8.722	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.007	-0.004	34.682	-0.193	-0.193	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.815	0.906	37.978	7.024	7.024	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.041	-0.014	40.091	0.055	0.055	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.067	-0.039	33.509	-0.171	-0.171	0.000	0.000	0.000	0.000
345	A	345	GLY	0	-0.009	0.005	36.599	-0.151	-0.151	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.055	-0.037	32.981	-0.085	-0.085	0.000	0.000	0.000	0.000
347	A	347	LEU	-1	-0.917	-0.948	37.239	-7.664	-7.664	0.000	0.000	0.000	0.000

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