FMO DATABASE

FMODB ID: G7MQ1

Calculation Name: 2CMU-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CMU

Chain ID: A

ChEMBL ID:

UniProt ID: O24890

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5603152.220906
FMO2-HF: Nuclear repulsion	5468825.991642
FMO2-HF: Total energy	-134326.229264
FMO2-MP2: Total energy	-134713.972785

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.
-84.631	-80.716	10.053	-6.662	-7.304	-0.061

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 : 0.809 / q_NPA : 0.884

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	LEU	0	0.034	0.019	3.680	-6.338	-4.412	-0.018	-1.016	-0.891	-0.001
4	A	4	LYS	1	0.858	0.935	3.283	43.295	44.113	0.117	-0.249	-0.686	0.002
94	A	94	ASN	0	-0.075	-0.071	1.853	-40.634	-40.877	9.313	-4.957	-4.113	-0.063
95	A	95	HIS	0	-0.012	-0.012	3.562	-5.659	-5.368	0.001	-0.083	-0.208	0.000
96	A	96	GLY	0	0.021	0.013	5.172	3.620	3.661	-0.001	-0.001	-0.038	0.000
135	A	135	LYS	1	0.808	0.896	3.872	39.150	39.535	0.035	-0.114	-0.307	0.001
181	A	181	LYS	1	0.812	0.911	2.272	36.137	36.506	0.607	-0.213	-0.763	0.000
182	A	182	GLU	-1	-0.847	-0.924	4.783	-42.520	-42.192	-0.001	-0.029	-0.298	0.000
5	A	5	ARG	1	0.698	0.799	6.572	25.024	25.024	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.049	0.041	10.125	-0.932	-0.932	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.021	0.013	12.212	0.826	0.826	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.032	0.017	15.045	0.503	0.503	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.783	-0.878	18.725	-12.784	-12.784	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.019	0.010	21.110	0.350	0.350	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.799	-0.857	16.664	-18.572	-18.572	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.923	20.427	14.162	14.162	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.000	0.008	20.250	-0.734	-0.734	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.067	-0.027	20.977	0.294	0.294	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.036	-0.033	22.640	0.678	0.678	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.009	0.006	23.230	-0.596	-0.596	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.003	0.005	21.474	0.357	0.357	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.018	0.003	25.153	0.126	0.126	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.006	0.012	28.090	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.019	0.016	29.769	0.170	0.170	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.017	0.006	33.608	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.007	-0.004	32.327	0.472	0.472	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.940	-0.982	37.390	-7.320	-7.320	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.060	-0.029	36.018	0.136	0.136	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.012	-0.001	34.856	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.858	-0.930	35.800	-8.011	-8.011	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.024	-0.023	34.251	0.393	0.393	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.044	-0.021	39.140	0.188	0.188	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.020	-0.007	41.882	0.252	0.252	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.012	0.000	42.324	0.114	0.114	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.017	0.018	39.630	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.917	0.950	42.435	6.291	6.291	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.758	-0.839	43.752	-7.176	-7.176	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.033	0.019	38.912	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.881	0.940	39.436	7.407	7.407	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.902	-0.954	40.274	-7.265	-7.265	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.026	0.000	39.705	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.047	-0.001	32.596	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	0.006	36.788	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.030	-0.013	38.692	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.025	0.021	33.620	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.012	-0.003	33.056	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.021	-0.020	34.389	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.056	-0.026	35.406	0.104	0.104	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.004	-0.009	29.498	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.002	0.002	31.689	-0.196	-0.196	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.886	0.951	33.102	8.065	8.065	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.825	0.909	30.740	9.474	9.474	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	0.016	26.480	-0.429	-0.429	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.968	0.991	26.541	11.733	11.733	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.008	27.637	-0.321	-0.321	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.015	0.005	23.755	0.168	0.168	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.014	0.000	27.512	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.029	-0.009	26.503	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.016	0.001	29.222	0.241	0.241	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.075	0.037	32.380	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.052	-0.055	32.180	0.289	0.289	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.003	-0.002	34.647	0.185	0.185	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.780	-0.890	36.722	-7.909	-7.909	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.016	-0.019	38.544	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.024	-0.006	41.021	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.061	0.020	38.274	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.033	-0.013	35.636	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.812	-0.912	38.387	-7.506	-7.506	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.058	-0.023	40.489	0.052	0.052	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.034	0.011	34.658	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.752	0.872	37.399	7.408	7.408	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.038	-0.016	38.533	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.028	0.028	36.955	0.131	0.131	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.012	-0.016	36.259	-0.247	-0.247	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.005	32.557	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.015	-0.001	31.334	-0.386	-0.386	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.958	-0.973	27.454	-11.331	-11.331	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.008	-0.007	30.462	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.002	0.010	27.306	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.835	0.915	29.281	9.056	9.056	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	-0.004	25.597	-0.176	-0.176	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.855	-0.909	28.947	-9.666	-9.666	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.003	-0.008	27.419	-0.292	-0.292	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.048	-0.042	28.197	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.745	-0.864	29.699	-9.014	-9.014	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.001	-0.009	30.064	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.029	-0.015	27.490	-0.310	-0.310	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.026	0.002	24.745	-0.409	-0.409	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.770	0.905	21.663	12.503	12.503	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.801	-0.893	21.650	-12.950	-12.950	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.027	0.012	20.630	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.017	0.029	19.902	-0.388	-0.388	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.043	-0.028	14.775	-0.429	-0.429	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.011	0.014	13.215	0.182	0.182	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.010	-0.005	12.697	-1.692	-1.692	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.037	-0.025	6.444	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.774	-0.851	8.476	-24.969	-24.969	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.009	0.004	6.470	3.712	3.712	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.009	0.020	7.602	-3.025	-3.025	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.805	-0.888	6.069	-44.906	-44.906	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.027	-0.012	9.658	0.990	0.990	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.024	-0.020	7.268	-1.148	-1.148	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.837	-0.925	11.107	-15.736	-15.736	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	-0.015	10.516	-0.867	-0.867	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.031	0.034	14.262	0.685	0.685	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.028	0.002	16.953	0.117	0.117	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.015	-0.033	20.417	0.333	0.333	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.032	0.029	22.787	0.379	0.379	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.020	-0.037	24.550	0.343	0.343	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.018	24.007	0.339	0.339	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.099	-0.059	24.108	0.326	0.326	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.795	0.915	26.973	10.332	10.332	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.012	-0.007	28.844	0.345	0.345	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.033	-0.015	28.420	-0.355	-0.355	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.062	0.022	24.578	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.025	-0.006	24.810	-0.369	-0.369	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.061	-0.023	25.654	-0.198	-0.198	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.692	-0.858	24.548	-11.277	-11.277	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.000	0.003	18.791	-0.735	-0.735	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.077	-0.042	20.082	-0.584	-0.584	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.015	0.023	22.066	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.006	-0.024	17.317	0.162	0.162	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.051	0.018	17.615	-0.242	-0.242	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.912	0.966	19.489	11.121	11.121	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.046	0.017	21.152	0.185	0.185	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.812	0.908	15.530	18.379	18.379	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.071	-0.047	19.526	0.173	0.173	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.013	-0.006	21.889	0.352	0.352	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.007	0.015	21.511	0.282	0.282	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.024	0.013	22.260	-0.266	-0.266	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.018	0.018	17.263	-0.371	-0.371	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.855	0.916	17.848	13.221	13.221	0.000	0.000	0.000	0.000
132	A	132	HIS	1	0.875	0.935	12.847	19.678	19.678	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.005	0.006	9.285	1.478	1.478	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.002	0.013	11.650	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.029	0.018	10.022	-0.482	-0.482	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.044	-0.011	6.075	-2.433	-2.433	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.044	-0.011	8.714	1.283	1.283	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.019	-0.031	7.666	0.695	0.695	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.000	0.017	13.392	-0.230	-0.230	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.031	-0.017	13.840	-0.279	-0.279	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.742	-0.836	17.032	-13.047	-13.047	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.023	18.891	-0.193	-0.193	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.036	0.029	19.780	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.088	-0.067	19.794	0.351	0.351	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.039	-0.018	15.968	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.772	-0.868	19.920	-12.983	-12.983	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.001	-0.028	15.548	-0.435	-0.435	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.771	-0.884	18.070	-16.338	-16.338	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.017	0.026	15.892	0.432	0.432	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.038	-0.026	15.181	-1.133	-1.133	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.004	0.000	14.194	-0.840	-0.840	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.020	-0.019	14.967	-0.397	-0.397	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.006	0.000	14.456	0.055	0.055	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.035	-0.004	17.932	0.481	0.481	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.000	-0.026	19.012	-0.233	-0.233	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.033	-0.026	22.062	0.164	0.164	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.011	-0.017	23.058	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.018	-0.008	24.754	-0.345	-0.345	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.015	0.019	23.387	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.014	-0.009	17.846	-0.211	-0.211	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.077	-0.035	20.491	-0.357	-0.357	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.769	-0.853	22.982	-10.445	-10.445	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.920	0.951	23.209	10.492	10.492	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.041	-0.013	23.714	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.757	0.841	19.592	11.613	11.613	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.019	-0.026	15.792	-0.766	-0.766	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	0.013	18.439	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.028	-0.013	14.064	0.981	0.981	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.040	-0.009	13.622	-0.446	-0.446	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.038	0.020	17.805	0.080	0.080	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.086	0.031	17.922	-0.286	-0.286	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.012	-0.001	16.889	-0.625	-0.625	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.047	0.035	14.160	-1.017	-1.017	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.028	0.013	13.022	-1.308	-1.308	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.817	-0.908	13.636	-17.195	-17.195	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.052	-0.042	10.103	-1.376	-1.376	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.030	0.000	8.939	-2.784	-2.784	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.064	0.031	9.339	-1.966	-1.966	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.850	0.925	11.073	17.263	17.263	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.046	0.013	7.308	-2.224	-2.224	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.009	-0.003	8.451	-0.184	-0.184	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.067	-0.012	9.075	1.541	1.541	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.823	0.891	12.324	21.623	21.623	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.055	-0.032	14.548	0.499	0.499	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.014	0.010	16.279	-0.671	-0.671	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.065	-0.022	18.914	0.554	0.554	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.012	-0.020	18.106	0.106	0.106	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.045	-0.032	23.802	0.481	0.481	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.017	-0.009	26.543	-0.365	-0.365	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.061	-0.023	29.100	0.426	0.426	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.016	0.004	31.334	-0.230	-0.230	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.053	-0.048	32.121	-0.220	-0.220	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.037	0.008	33.759	0.134	0.134	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.912	0.953	35.495	7.351	7.351	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.057	0.026	37.730	0.060	0.060	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.825	-0.881	31.056	-9.924	-9.924	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.838	-0.890	32.049	-8.869	-8.869	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.015	-0.048	27.082	-0.324	-0.324	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.811	-0.903	26.433	-10.825	-10.825	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.000	-0.013	27.331	-0.123	-0.123	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.844	0.920	24.088	11.497	11.497	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.042	0.036	23.032	0.468	0.468	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.759	-0.876	25.067	-11.267	-11.267	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.019	-0.006	26.867	0.433	0.433	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.026	-0.010	29.262	0.464	0.464	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.006	-0.006	27.622	0.292	0.292	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.763	0.896	24.372	11.507	11.507	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.018	-0.016	20.538	0.326	0.326	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.009	0.008	25.399	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.789	-0.887	25.376	-11.173	-11.173	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.910	0.963	20.293	14.463	14.463	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.900	-0.954	23.739	-12.141	-12.141	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.065	-0.048	26.939	0.572	0.572	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.014	-0.002	25.707	-0.321	-0.321	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.019	0.016	28.740	0.432	0.432	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.025	-0.042	30.050	-0.289	-0.289	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.003	0.002	32.455	0.312	0.312	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.005	-0.007	35.059	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.018	-0.002	38.479	0.120	0.120	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.818	-0.876	42.126	-7.330	-7.330	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.877	-0.951	45.386	-6.294	-6.294	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.925	0.946	46.472	6.414	6.414	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.056	-0.020	48.071	0.102	0.102	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.767	-0.854	43.320	-7.159	-7.159	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.816	-0.911	41.465	-7.392	-7.392	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.021	0.016	37.842	-0.264	-0.264	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.013	0.012	39.728	-0.165	-0.165	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.012	-0.020	40.812	-0.120	-0.120	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.010	0.005	36.322	-0.120	-0.120	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.041	0.009	35.197	-0.250	-0.250	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.829	0.908	36.804	7.405	7.405	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.913	0.959	35.932	7.874	7.874	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.003	0.028	31.402	-0.191	-0.191	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.013	0.023	32.925	-0.224	-0.224	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.866	-0.924	34.660	-8.279	-8.279	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.772	-0.883	30.133	-10.188	-10.188	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.021	0.030	28.654	-0.275	-0.275	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.828	0.899	30.410	8.172	8.172	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.103	-0.060	29.950	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.010	0.007	26.273	-0.246	-0.246	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.844	0.919	26.236	10.793	10.793	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.920	0.987	23.522	11.002	11.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.029	0.005	17.537	0.208	0.208	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.827	-0.888	21.913	-12.108	-12.108	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.843	0.913	23.186	13.717	13.717	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.015	-0.019	27.277	0.548	0.548	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.009	-0.019	28.100	-0.376	-0.376	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.034	0.021	22.416	-0.200	-0.200	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.888	0.944	29.282	10.333	10.333	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.010	-0.005	30.527	-0.208	-0.208	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.013	0.005	32.844	0.272	0.272	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.018	0.007	34.287	-0.189	-0.189	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.021	0.000	34.256	0.142	0.142	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.917	-0.976	37.449	-7.304	-7.304	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.020	0.010	38.110	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.023	0.011	40.211	0.194	0.194	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.894	0.936	43.158	6.462	6.462	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.045	-0.026	44.443	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.046	0.034	42.291	0.142	0.142	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.039	-0.035	43.870	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.764	-0.874	42.804	-7.070	-7.070	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.914	-0.961	45.391	-6.666	-6.666	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.090	-0.045	45.678	0.113	0.113	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.063	-0.033	47.722	0.047	0.047	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.009	0.004	42.517	0.063	0.063	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.763	0.860	41.762	7.198	7.198	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.004	0.001	39.628	-0.159	-0.159	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.047	0.003	34.801	0.077	0.077	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.003	0.005	35.945	-0.232	-0.232	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.022	-0.022	33.266	0.031	0.031	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.018	-0.023	35.318	-0.096	-0.096	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.009	0.003	29.551	-0.169	-0.169	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.002	-0.021	29.144	-0.311	-0.311	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.011	-0.001	27.500	0.109	0.109	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.006	-0.012	27.150	-0.402	-0.402	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.040	-0.003	24.991	0.368	0.368	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.013	-0.014	25.900	-0.387	-0.387	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.019	-0.020	24.971	-0.062	-0.062	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.816	-0.882	27.091	-9.874	-9.874	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.012	0.007	30.476	0.331	0.331	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.036	-0.018	30.026	-0.432	-0.432	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.011	0.009	31.295	0.379	0.379	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.000	-0.018	32.359	-0.313	-0.313	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.008	0.001	33.518	0.223	0.223	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.069	-0.030	36.606	0.149	0.149	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.055	-0.023	36.026	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.016	0.019	42.587	0.163	0.163	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.791	-0.894	44.498	-6.794	-6.794	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.024	-0.027	46.276	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.812	0.919	42.612	7.232	7.232	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.715	-0.839	42.318	-7.597	-7.597	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.016	-0.004	42.346	-0.149	-0.149	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.021	0.015	43.575	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.000	0.019	37.817	-0.139	-0.139	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.015	0.001	38.748	-0.193	-0.193	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.826	-0.907	39.457	-7.509	-7.509	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.048	-0.031	38.122	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.009	-0.002	33.586	-0.180	-0.180	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.894	0.927	35.899	7.407	7.407	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.071	-0.024	37.935	0.045	0.045	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.102	-0.063	33.781	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.013	-0.009	30.740	-0.348	-0.348	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.019	-0.001	31.621	0.250	0.250	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.034	0.000	28.444	0.087	0.087	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.891	-0.964	33.038	-8.221	-8.221	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.023	-0.008	34.796	-0.170	-0.170	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.044	-0.009	35.359	0.293	0.293	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.002	0.004	36.641	-0.198	-0.198	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.000	-0.007	35.706	0.122	0.122	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.835	-0.907	38.721	-7.585	-7.585	0.000	0.000	0.000	0.000
314	A	314	CYS	0	-0.056	-0.017	36.558	-0.273	-0.273	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.046	-0.052	38.814	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.046	-0.045	39.909	0.006	0.006	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.050	-0.015	33.907	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.025	0.015	36.605	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.899	0.930	37.939	7.080	7.080	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.025	-0.005	35.422	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	321	HIS	1	0.829	0.901	34.163	8.062	8.062	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.076	0.052	32.292	-0.249	-0.249	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.027	-0.039	31.835	0.273	0.273	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.069	0.022	31.049	-0.272	-0.272	0.000	0.000	0.000	0.000
325	A	325	HIS	1	0.758	0.864	23.654	12.100	12.100	0.000	0.000	0.000	0.000
326	A	326	CYS	0	0.011	0.009	26.827	-0.331	-0.331	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.034	-0.003	27.307	-0.243	-0.243	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.026	-0.014	26.723	-0.113	-0.113	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.019	0.004	18.932	-0.283	-0.283	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.019	0.022	19.019	0.804	0.804	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.011	-0.002	18.511	-0.921	-0.921	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.051	0.000	15.905	0.479	0.479	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.952	-0.981	17.283	-14.998	-14.998	0.000	0.000	0.000	0.000
334	A	334	GLY	-1	-0.851	-0.907	14.661	-20.489	-20.489	0.000	0.000	0.000	0.000

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