FMO DATABASE

FMODB ID: N6R1Q

Calculation Name: 2CU2-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHI0

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5154896.057457
FMO2-HF: Nuclear repulsion	5026356.933773
FMO2-HF: Total energy	-128539.123684
FMO2-MP2: Total energy	-128920.619606

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.
-189.159	-179.801	13.731	-8.589	-14.494	-0.084

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 : 0.847 / q_NPA : 0.925

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	THR	0	0.025	0.013	3.066	7.796	9.670	0.020	-0.699	-1.194	-0.001
4	A	4	TYR	0	-0.041	-0.041	5.131	1.484	1.560	-0.001	-0.010	-0.064	0.000
101	A	101	GLU	-1	-0.831	-0.917	2.173	-91.007	-85.163	8.668	-6.424	-8.088	-0.078
102	A	102	ARG	1	0.804	0.887	2.926	38.504	39.491	5.040	-1.338	-4.689	-0.005
103	A	103	LEU	0	-0.013	0.001	5.737	-1.066	-1.106	-0.001	-0.011	0.053	0.000
126	A	126	LEU	0	-0.010	0.000	4.363	-0.269	-0.057	0.000	-0.026	-0.185	0.000
127	A	127	GLU	-1	-0.947	-0.964	4.747	-33.088	-32.714	0.006	-0.080	-0.299	0.000
128	A	128	ALA	0	0.006	0.005	6.394	0.730	0.761	-0.001	-0.001	-0.028	0.000
5	A	5	ALA	0	0.020	0.013	8.839	-0.358	-0.358	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.032	-0.012	11.268	0.907	0.907	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.031	0.019	14.617	0.270	0.270	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.044	-0.025	17.420	0.726	0.726	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.044	0.016	20.383	0.304	0.304	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.012	-0.005	23.658	0.272	0.272	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	0.004	26.928	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.943	0.965	29.783	8.503	8.503	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.069	0.039	32.819	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.818	-0.898	33.748	-8.020	-8.020	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.850	0.923	31.824	9.249	9.249	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.001	32.562	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.052	0.054	37.091	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.003	-0.008	40.102	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.003	-0.011	35.114	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.067	-0.039	35.160	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.858	0.915	36.027	8.488	8.488	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.894	-0.956	35.990	-8.537	-8.537	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.810	-0.883	35.392	-8.621	-8.621	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.815	0.898	32.739	8.879	8.879	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.056	0.032	29.858	0.084	0.084	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.825	0.888	27.900	10.642	10.642	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.025	-0.010	25.034	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.006	-0.006	26.306	-0.270	-0.270	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	0.005	29.498	0.333	0.333	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.005	0.016	30.999	-0.254	-0.254	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.030	0.001	30.924	0.382	0.382	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.030	0.003	29.030	0.207	0.207	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.890	-0.954	28.193	-11.547	-11.547	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.023	0.023	31.863	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.819	0.921	25.119	12.154	12.154	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.055	-0.029	27.575	0.047	0.047	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.031	-0.016	25.489	-0.327	-0.327	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.009	0.015	21.272	-0.643	-0.643	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.824	-0.899	21.972	-12.098	-12.098	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.064	0.030	22.328	-0.602	-0.602	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.090	-0.053	18.330	-0.637	-0.637	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.030	-0.025	17.841	-1.145	-1.145	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.875	-0.921	17.530	-14.297	-14.297	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.835	0.912	16.932	13.857	13.857	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.006	-0.001	11.785	-1.047	-1.047	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.045	0.022	12.790	-2.080	-2.080	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.064	-0.036	12.767	-1.488	-1.488	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.065	-0.015	7.839	-1.366	-1.366	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.049	-0.041	7.803	-5.422	-5.422	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.024	0.033	8.946	2.024	2.024	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.077	0.025	11.889	-0.345	-0.345	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.842	-0.930	12.029	-24.411	-24.411	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.871	0.941	5.223	41.697	41.697	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.011	0.010	11.558	-1.095	-1.095	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.034	-0.014	13.705	1.288	1.288	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.037	0.020	16.248	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.031	-0.005	19.413	0.526	0.526	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.064	0.023	21.207	0.267	0.267	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.833	0.923	24.963	9.866	9.866	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.907	28.317	9.547	9.547	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.849	-0.918	30.261	-9.522	-9.522	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.029	0.000	29.077	0.302	0.302	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.854	-0.905	28.510	-11.084	-11.084	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.020	-0.016	29.723	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.016	-0.004	29.963	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.036	0.015	25.711	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.863	0.917	25.273	11.564	11.564	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.031	-0.023	26.957	-0.309	-0.309	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.012	-0.005	23.192	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.079	-0.030	22.346	-0.713	-0.713	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.914	-0.940	22.120	-14.046	-14.046	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.005	-0.002	18.281	-0.781	-0.781	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.044	-0.028	17.490	-0.843	-0.843	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.806	0.889	13.743	21.936	21.936	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	0.002	19.372	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.040	-0.019	17.550	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.005	21.955	0.269	0.269	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.847	-0.912	24.254	-12.117	-12.117	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.023	-0.010	26.595	0.393	0.393	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.017	0.008	29.513	0.424	0.424	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.003	-0.012	29.123	-0.365	-0.365	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.846	0.904	26.867	9.971	9.971	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.846	-0.916	26.380	-11.073	-11.073	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.064	0.026	21.247	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.003	0.003	20.986	-0.694	-0.694	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.035	-0.015	21.837	-0.218	-0.218	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.067	0.029	20.389	-0.424	-0.424	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.020	-0.007	16.075	-0.758	-0.758	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.043	-0.007	17.212	-0.798	-0.798	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.012	-0.006	18.462	-0.392	-0.392	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.047	0.021	15.695	-0.479	-0.479	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.027	-0.025	13.670	-1.451	-1.451	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.006	0.003	14.374	-0.670	-0.670	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.866	-0.925	14.909	-16.883	-16.883	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.015	0.001	10.097	-0.975	-0.975	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.023	-0.016	10.441	-1.910	-1.910	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.859	0.932	12.360	15.594	15.594	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.782	-0.857	10.771	-23.472	-23.472	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.024	0.007	9.482	-2.050	-2.050	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.053	-0.020	6.312	-4.229	-4.229	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.005	0.010	8.206	0.634	0.634	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.018	-0.015	9.997	0.776	0.776	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.053	0.019	13.470	0.175	0.175	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.012	0.010	16.409	0.106	0.106	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.015	0.001	19.925	-0.293	-0.293	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.814	-0.904	21.895	-11.460	-11.460	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.039	-0.030	22.361	0.377	0.377	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.042	0.021	24.013	-0.235	-0.235	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.050	-0.042	19.976	-0.144	-0.144	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.018	0.009	23.230	0.095	0.095	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.890	-0.948	21.250	-13.982	-13.982	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.767	-0.882	18.775	-15.310	-15.310	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.925	-0.961	17.034	-16.601	-16.601	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.050	0.025	16.362	-1.170	-1.170	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.024	-0.022	15.388	-0.826	-0.826	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.909	0.951	12.731	17.618	17.618	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.917	-0.952	11.865	-20.310	-20.310	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.025	-0.002	12.622	-0.940	-0.940	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.022	-0.004	10.419	-0.887	-0.887	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.002	0.003	7.882	-2.191	-2.191	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.000	-0.011	7.984	-1.620	-1.620	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.087	-0.039	9.730	0.419	0.419	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.057	-0.005	6.213	1.925	1.925	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.865	-0.916	5.928	-24.570	-24.570	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.923	-0.966	6.981	-19.873	-19.873	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.026	-0.024	8.594	1.688	1.688	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.033	-0.019	10.170	1.696	1.696	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.028	-0.008	10.767	-1.187	-1.187	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.014	0.000	9.990	0.992	0.992	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.027	0.004	12.865	-0.207	-0.207	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.014	0.018	15.807	-0.171	-0.171	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.006	17.331	0.765	0.765	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.010	0.005	20.532	-0.330	-0.330	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.919	0.951	23.242	11.663	11.663	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.004	0.008	26.576	0.030	0.030	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.020	0.010	29.538	0.227	0.227	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.808	0.892	30.721	9.880	9.880	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.006	0.004	33.184	-0.269	-0.269	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.827	-0.892	31.306	-8.793	-8.793	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.058	0.034	33.229	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.861	-0.923	32.638	-8.733	-8.733	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.029	-0.036	27.880	-0.249	-0.249	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.059	0.035	26.652	0.263	0.263	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.067	-0.059	26.055	-0.253	-0.253	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.010	-0.008	20.069	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.875	0.944	24.196	10.394	10.394	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.053	-0.023	21.297	-0.494	-0.494	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.092	0.061	22.664	0.471	0.471	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.033	-0.026	21.902	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.826	0.904	18.620	14.241	14.241	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.856	-0.928	15.812	-15.178	-15.178	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.028	0.014	16.109	-0.907	-0.907	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.015	0.010	13.808	0.730	0.730	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.021	-0.020	10.841	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	-0.010	16.198	0.717	0.717	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.932	0.984	17.469	12.921	12.921	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.009	-0.002	18.524	0.437	0.437	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.909	-0.960	20.135	-11.123	-11.123	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.016	0.004	22.708	0.585	0.585	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.011	-0.004	18.779	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.036	-0.016	24.918	0.346	0.346	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.876	-0.939	28.026	-9.950	-9.950	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.823	0.908	29.863	9.044	9.044	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.013	0.031	31.768	0.230	0.230	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.008	-0.040	34.756	0.131	0.131	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.046	-0.005	37.455	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.005	-0.004	38.763	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.834	-0.888	35.884	-7.985	-7.985	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.030	0.023	33.971	-0.190	-0.190	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	-0.008	34.365	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.865	-0.912	36.237	-7.910	-7.910	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.004	-0.013	30.888	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.007	0.012	31.472	-0.205	-0.205	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.853	0.911	32.717	7.550	7.550	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.857	0.935	31.947	8.321	8.321	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.008	0.015	29.665	-0.216	-0.216	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.055	-0.033	27.066	-0.368	-0.368	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.036	-0.018	22.316	0.085	0.085	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.027	0.013	25.344	0.039	0.039	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.030	-0.032	21.101	-0.973	-0.973	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.014	0.005	20.475	0.366	0.366	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.012	0.009	20.309	-0.152	-0.152	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.028	-0.010	14.185	-0.339	-0.339	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.013	-0.029	14.024	0.298	0.298	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.017	0.022	8.415	-1.189	-1.189	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.027	0.000	8.871	1.345	1.345	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.082	0.048	6.376	-2.117	-2.117	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.010	-0.002	7.724	2.481	2.481	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.039	0.018	10.654	1.692	1.692	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.009	-0.005	10.154	1.313	1.313	0.000	0.000	0.000	0.000
197	A	197	MET	0	0.015	0.028	12.661	1.532	1.532	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.023	0.021	14.920	1.034	1.034	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.801	-0.873	15.634	-13.000	-13.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.001	-0.008	15.360	0.832	0.832	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.014	-0.012	18.571	0.759	0.759	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.846	0.916	19.191	13.819	13.819	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.814	0.910	17.911	14.069	14.069	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.006	-0.009	20.659	0.099	0.099	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.038	-0.005	22.905	0.355	0.355	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.086	0.040	24.553	-0.250	-0.250	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.024	0.012	26.128	-0.294	-0.294	0.000	0.000	0.000	0.000
208	A	208	HIS	1	0.858	0.924	22.201	11.934	11.934	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.051	0.039	21.472	-0.713	-0.713	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.913	-0.963	22.892	-10.270	-10.270	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.002	24.527	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.016	0.012	17.121	-0.191	-0.191	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.913	-0.960	21.241	-13.687	-13.687	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.794	0.864	22.873	10.272	10.272	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.028	-0.012	22.019	0.151	0.151	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.044	-0.018	17.190	-0.210	-0.210	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.046	-0.014	21.221	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.012	0.003	24.209	0.423	0.423	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.031	-0.010	25.862	0.436	0.436	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.007	-0.007	27.057	-0.367	-0.367	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.072	0.026	24.420	0.105	0.105	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.842	-0.902	27.505	-9.155	-9.155	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.831	-0.885	30.950	-9.763	-9.763	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.037	0.024	25.758	0.110	0.110	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.058	-0.067	24.201	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.031	-0.011	28.816	0.142	0.142	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.000	0.007	32.010	0.218	0.218	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.051	-0.008	25.196	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.022	-0.009	28.779	0.144	0.144	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.929	0.961	28.500	9.244	9.244	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.012	0.001	25.384	0.273	0.273	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.080	0.048	24.785	-0.390	-0.390	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.021	-0.014	18.175	0.129	0.129	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.843	-0.926	21.362	-13.089	-13.089	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.087	0.055	22.775	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.058	-0.031	24.164	0.242	0.242	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.045	-0.037	18.183	0.048	0.048	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.028	0.001	15.669	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.927	-0.984	20.460	-10.695	-10.695	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.841	0.921	22.934	11.066	11.066	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.002	0.023	18.069	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.904	-0.957	19.586	-12.203	-12.203	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.800	0.913	12.624	17.200	17.200	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.044	0.036	14.903	-0.994	-0.994	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.783	0.878	10.081	20.225	20.225	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.004	-0.002	15.516	-0.172	-0.172	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.039	0.023	12.751	0.321	0.321	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.066	-0.030	16.081	0.534	0.534	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.048	0.023	18.782	-0.373	-0.373	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.878	0.918	19.547	13.813	13.813	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.071	0.068	17.699	0.295	0.295	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.019	0.011	22.740	0.158	0.158	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.027	-0.001	22.416	-0.252	-0.252	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.757	-0.850	25.200	-9.492	-9.492	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.759	-0.856	26.231	-10.419	-10.419	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.014	0.014	27.286	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.027	0.003	30.066	0.151	0.151	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.066	-0.060	31.845	0.168	0.168	0.000	0.000	0.000	0.000
259	A	259	TRP	0	0.085	0.026	35.016	-0.229	-0.229	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.859	0.931	37.234	7.755	7.755	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.038	-0.019	32.039	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.033	0.019	33.204	-0.208	-0.208	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.749	-0.841	34.702	-7.775	-7.775	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.747	0.852	31.525	9.366	9.366	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.023	-0.007	29.290	-0.132	-0.132	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.007	-0.010	31.482	-0.158	-0.158	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.085	-0.035	32.341	-0.057	-0.057	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.018	0.002	34.519	-0.122	-0.122	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.891	-0.945	38.002	-7.489	-7.489	0.000	0.000	0.000	0.000
270	A	270	PRO	0	-0.047	-0.043	40.313	0.088	0.088	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.046	-0.025	42.194	0.072	0.072	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.832	-0.902	42.258	-6.837	-6.837	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.063	-0.047	42.705	-0.107	-0.107	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.011	0.015	37.573	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.009	-0.008	39.569	0.152	0.152	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.035	-0.013	34.270	-0.238	-0.238	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.049	0.032	37.525	0.193	0.193	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.912	-0.960	37.596	-8.380	-8.380	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.083	-0.031	41.136	0.206	0.206	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.941	0.961	43.872	6.293	6.293	0.000	0.000	0.000	0.000
281	A	281	HIS	0	0.026	0.004	45.256	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.084	-0.053	47.089	0.039	0.039	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.029	0.024	48.856	0.050	0.050	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.027	-0.020	50.943	0.079	0.079	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.880	-0.949	54.476	-5.670	-5.670	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.016	-0.003	48.729	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.030	0.035	48.210	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.065	0.033	44.362	0.035	0.035	0.000	0.000	0.000	0.000
289	A	289	CYS	0	-0.092	-0.010	44.737	0.026	0.026	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.011	-0.009	38.950	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.013	-0.012	41.925	0.093	0.093	0.000	0.000	0.000	0.000
292	A	292	TYR	0	-0.019	-0.029	36.289	-0.108	-0.108	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.019	0.008	41.280	0.222	0.222	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.759	-0.844	40.830	-7.391	-7.391	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.959	0.973	41.845	6.900	6.900	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.025	-0.005	45.074	0.106	0.106	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.028	-0.024	47.857	-0.065	-0.065	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.042	0.037	46.246	0.067	0.067	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.010	-0.012	49.060	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.003	-0.005	48.883	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.006	-0.012	52.143	0.036	0.036	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.031	0.034	55.447	0.035	0.035	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.005	51.231	0.024	0.024	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.001	-0.035	49.519	-0.063	-0.063	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.016	0.007	46.063	0.051	0.051	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.019	-0.021	46.200	-0.049	-0.049	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.007	-0.003	41.266	-0.131	-0.131	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.024	-0.023	43.955	0.175	0.175	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.018	0.020	41.478	-0.099	-0.099	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.803	0.891	43.407	7.016	7.016	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.018	-0.006	40.047	-0.159	-0.159	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.004	0.008	43.218	0.071	0.071	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.961	-0.986	45.517	-6.372	-6.372	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.897	-0.931	44.084	-6.977	-6.977	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.023	-0.038	46.054	-0.092	-0.092	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.019	0.011	42.413	0.102	0.102	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.000	-0.014	46.079	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.021	-0.005	43.774	0.080	0.080	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.028	0.020	45.991	-0.085	-0.085	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.793	0.866	41.858	7.192	7.192	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.920	-0.963	41.463	-7.021	-7.021	0.000	0.000	0.000	0.000
322	A	322	TRP	0	-0.008	-0.009	42.348	-0.105	-0.105	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.024	0.013	39.731	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.798	0.886	35.790	7.975	7.975	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.872	-0.954	40.044	-7.142	-7.142	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.002	0.012	40.440	0.105	0.105	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.830	0.909	36.928	7.938	7.938	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.824	-0.896	40.945	-6.997	-6.997	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.030	-0.005	44.217	0.151	0.151	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.027	0.007	40.306	0.074	0.074	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.869	0.917	43.612	6.936	6.936	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.869	0.928	45.160	6.276	6.276	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.017	0.000	45.526	0.139	0.139	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-1.005	-0.999	42.251	-7.334	-7.334	0.000	0.000	0.000	0.000
335	A	335	ALA	-1	-1.004	-0.975	47.065	-6.038	-6.038	0.000	0.000	0.000	0.000

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