FMO DATABASE

FMODB ID: G7JZ1

Calculation Name: 1BT3-A-Xray549

Preferred Name:

Target Type:

Ligand Name: cu-o-cu linkage

Ligand 3-letter code: C2O

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZP19

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5731554.91698
FMO2-HF: Nuclear repulsion	5595910.773733
FMO2-HF: Total energy	-135644.143247
FMO2-MP2: Total energy	-136037.228536

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.
-162.76	-165.892	21.461	-9.894	-8.436	-0.12

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 : 0.782 / q_NPA : 0.864

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	ILE	0	0.046	0.035	3.856	-0.158	0.816	-0.005	-0.386	-0.583	0.000
99	A	101	PHE	0	-0.028	-0.011	4.426	-1.763	-1.699	-0.001	-0.004	-0.059	0.000
221	A	223	ARG	1	0.871	0.936	2.813	48.636	49.429	0.068	-0.287	-0.574	-0.002
222	A	224	ALA	0	-0.002	-0.006	2.500	7.239	7.948	0.415	-0.368	-0.756	-0.003
223	A	225	GLY	0	0.005	0.007	3.981	-6.800	-6.496	0.000	-0.116	-0.189	-0.001
298	A	300	ASP	-1	-0.807	-0.896	1.765	-132.074	-138.074	20.985	-8.704	-6.282	-0.114
299	A	301	TRP	0	0.007	-0.006	4.611	1.777	1.801	-0.001	-0.029	0.007	0.000
4	A	4	GLN	0	-0.035	-0.031	5.107	4.730	4.730	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.013	0.012	7.701	1.441	1.441	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.030	0.025	11.497	-0.531	-0.531	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.834	-0.916	13.024	-19.044	-19.044	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.003	-0.001	15.411	0.602	0.602	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.032	-0.022	18.911	0.339	0.339	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.807	0.895	14.457	18.896	18.896	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.019	0.020	18.800	-1.013	-1.013	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.002	0.008	18.810	0.604	0.604	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.046	-0.003	21.642	0.250	0.250	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.003	-0.015	25.470	0.254	0.254	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.007	-0.025	22.519	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	0.011	20.130	0.465	0.465	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.867	-0.889	20.230	-15.173	-15.173	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.036	-0.006	23.522	0.226	0.226	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.043	-0.002	26.582	0.181	0.181	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.020	-0.006	29.605	0.201	0.201	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.003	-0.013	32.859	0.127	0.127	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.013	0.014	31.064	0.146	0.146	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.040	-0.034	33.101	0.154	0.154	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.060	-0.040	29.609	0.150	0.150	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.878	-0.933	30.507	-10.036	-10.036	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.041	0.001	26.863	-0.776	-0.776	0.000	0.000	0.000	0.000
27	A	27	CYS	0	0.007	0.011	22.002	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.005	0.016	21.605	0.498	0.498	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.019	0.004	24.764	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.002	0.014	22.474	-0.506	-0.506	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.003	0.007	21.024	0.378	0.378	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.005	0.004	22.752	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.054	-0.036	22.588	0.157	0.157	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.044	0.017	17.140	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.052	-0.020	19.736	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.816	-0.884	15.183	-19.580	-19.580	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.003	0.008	17.538	1.003	1.003	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.894	0.933	18.609	14.450	14.450	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.006	0.008	20.907	0.482	0.482	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.017	-0.003	23.132	0.328	0.328	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.000	0.004	26.886	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.017	-0.004	28.465	0.217	0.217	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.012	0.006	30.970	0.147	0.147	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.008	-0.028	34.091	0.229	0.229	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.093	-0.025	30.445	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.917	0.973	30.884	10.414	10.414	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.039	-0.031	33.338	-0.230	-0.230	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.836	0.900	26.778	11.671	11.671	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.009	0.006	34.444	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.041	0.031	36.787	-0.180	-0.180	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.038	0.008	37.713	0.267	0.267	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.052	0.028	39.469	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.095	-0.055	41.411	0.160	0.160	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.055	-0.002	40.344	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.795	-0.884	43.911	-6.915	-6.915	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.983	0.972	46.154	6.636	6.636	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.885	-0.937	47.519	-6.589	-6.589	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.006	-0.012	42.478	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.016	-0.007	42.468	-0.186	-0.186	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.022	-0.009	43.474	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.863	0.922	40.979	7.593	7.593	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.031	0.001	35.522	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.043	0.021	39.651	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.839	0.915	41.737	7.026	7.026	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.037	0.011	37.290	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.025	0.006	36.061	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.863	-0.903	38.037	-7.232	-7.232	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.016	-0.020	39.131	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.032	-0.003	31.057	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.846	0.922	35.589	8.241	8.241	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.026	0.001	37.737	0.040	0.040	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.041	0.003	33.544	0.102	0.102	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.017	0.015	35.513	0.018	0.018	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.019	0.011	34.560	-0.248	-0.248	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.895	-0.947	32.227	-9.192	-9.192	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.748	-0.849	30.971	-10.119	-10.119	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.010	0.001	26.413	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.746	0.844	27.944	9.468	9.468	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.001	-0.001	30.072	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.011	-0.018	31.132	-0.330	-0.330	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.031	0.000	31.530	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.005	0.006	28.306	-0.664	-0.664	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.033	-0.045	26.227	-0.685	-0.685	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.006	0.019	26.665	-0.520	-0.520	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.008	0.006	26.333	-0.313	-0.313	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.014	-0.004	21.402	-0.585	-0.585	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.016	-0.030	21.713	-1.062	-1.062	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.013	0.011	20.580	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.052	-0.050	14.729	-1.425	-1.425	0.000	0.000	0.000	0.000
90	A	92	CYS	-1	-0.771	-0.795	17.485	-16.766	-16.766	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.008	-0.026	20.191	0.063	0.063	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.078	0.055	17.980	0.383	0.383	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.030	0.020	19.055	0.484	0.484	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.003	-0.018	15.354	0.421	0.421	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.839	-0.902	13.844	-18.719	-18.719	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.074	-0.047	7.586	-4.852	-4.852	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.016	0.000	8.281	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	100	ASN	0	-0.077	-0.041	6.372	3.283	3.283	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.016	0.011	9.773	0.304	0.304	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.859	-0.914	11.852	-22.761	-22.761	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.066	-0.048	10.194	1.096	1.096	0.000	0.000	0.000	0.000
103	A	105	GLU	0	0.022	-0.022	12.248	-0.858	-0.858	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.079	-0.052	11.168	-2.289	-2.289	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.020	-0.016	13.040	1.624	1.624	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.020	-0.012	13.891	-1.446	-1.446	0.000	0.000	0.000	0.000
107	A	109	HIS	1	0.665	0.766	15.621	15.499	15.499	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.031	-0.034	16.250	-0.142	-0.142	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.042	0.029	12.211	-1.674	-1.674	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.032	-0.003	6.245	1.255	1.255	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.004	0.003	9.960	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.001	0.026	13.678	1.380	1.380	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.017	0.009	17.395	0.824	0.824	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.002	-0.009	14.298	0.804	0.804	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.043	0.037	16.256	0.597	0.597	0.000	0.000	0.000	0.000
116	A	118	HIS	0	-0.032	-0.034	17.697	1.411	1.411	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.792	0.891	20.126	15.082	15.082	0.000	0.000	0.000	0.000
118	A	120	TRP	0	-0.017	-0.028	16.198	1.324	1.324	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.034	-0.030	20.914	0.596	0.596	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.012	-0.013	22.863	0.686	0.686	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.026	-0.020	23.461	0.673	0.673	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.022	-0.008	20.481	0.503	0.503	0.000	0.000	0.000	0.000
123	A	125	TYR	0	0.060	0.038	25.953	0.597	0.597	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.791	-0.862	28.557	-10.300	-10.300	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.836	0.914	26.692	11.866	11.866	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.012	0.003	27.830	0.392	0.392	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.007	-0.001	31.619	0.375	0.375	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.038	0.011	33.958	0.312	0.312	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.866	0.940	32.809	9.602	9.602	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.024	-0.004	34.968	0.257	0.257	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.049	-0.011	37.739	0.271	0.271	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.005	0.010	39.311	0.193	0.193	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.786	-0.871	38.730	-7.982	-7.982	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.001	-0.014	35.623	-0.262	-0.262	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.095	-0.049	35.080	-0.236	-0.236	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.014	0.005	34.739	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.009	0.009	33.599	-0.302	-0.302	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.005	-0.016	29.657	0.281	0.281	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.005	-0.009	33.120	-0.201	-0.201	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.050	-0.024	32.521	-0.259	-0.259	0.000	0.000	0.000	0.000
141	A	143	TRP	0	-0.028	-0.017	33.715	0.217	0.217	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.048	-0.034	34.216	-0.433	-0.433	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.023	0.000	29.127	0.170	0.170	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.723	-0.861	33.305	-9.569	-9.569	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.020	-0.018	35.430	0.331	0.331	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.061	-0.002	38.822	0.016	0.016	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.010	0.003	42.113	0.117	0.117	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.001	-0.009	39.404	0.072	0.072	0.000	0.000	0.000	0.000
149	A	151	MET	0	-0.095	-0.003	38.404	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.059	0.034	39.992	0.095	0.095	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.014	0.020	38.462	-0.188	-0.188	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.008	-0.016	38.711	0.212	0.212	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.828	-0.922	41.822	-7.147	-7.147	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.034	-0.022	40.259	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.010	-0.010	38.048	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	158	ASN	0	0.002	-0.003	42.071	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.839	-0.902	44.835	-6.596	-6.596	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.001	-0.010	46.152	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.091	-0.052	47.763	0.062	0.062	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.006	0.011	44.099	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.027	-0.030	41.375	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.034	-0.022	38.862	-0.238	-0.238	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.014	0.009	40.313	-0.134	-0.134	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.846	-0.943	37.287	-8.746	-8.746	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.010	0.002	40.667	0.127	0.127	0.000	0.000	0.000	0.000
166	A	168	ASN	0	-0.094	-0.046	37.884	0.334	0.334	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.795	0.848	37.888	8.058	8.058	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.015	0.012	39.361	0.484	0.484	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.024	-0.034	41.188	0.202	0.202	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.017	-0.007	43.951	0.203	0.203	0.000	0.000	0.000	0.000
171	A	173	HIS	1	0.695	0.809	39.409	8.079	8.079	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.020	0.028	42.022	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.022	-0.020	44.318	0.071	0.071	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.019	-0.009	45.348	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.009	0.021	43.483	0.038	0.038	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.000	0.008	42.167	-0.182	-0.182	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.015	-0.015	36.605	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.854	-0.929	37.906	-8.365	-8.365	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.034	-0.030	33.364	-0.263	-0.263	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.007	0.003	33.096	-0.368	-0.368	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.024	0.005	34.564	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.026	0.000	33.954	-0.269	-0.269	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.012	0.020	35.056	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.027	-0.006	36.977	0.201	0.201	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.851	-0.910	40.377	-7.900	-7.900	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.005	0.007	41.324	0.211	0.211	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.923	-0.957	44.015	-6.460	-6.460	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.040	-0.020	43.945	0.075	0.075	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.013	0.002	47.323	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.828	-0.918	46.361	-6.911	-6.911	0.000	0.000	0.000	0.000
191	A	193	GLN	0	0.012	-0.002	45.726	-0.179	-0.179	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.079	-0.040	43.743	0.077	0.077	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.928	0.968	40.756	7.497	7.497	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.007	-0.018	41.180	-0.257	-0.257	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.022	-0.014	41.120	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.849	-0.917	39.528	-7.982	-7.982	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.019	-0.027	36.984	-0.398	-0.398	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.002	-0.004	36.115	-0.319	-0.319	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.009	0.007	36.322	-0.236	-0.236	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.071	-0.032	31.662	-0.321	-0.321	0.000	0.000	0.000	0.000
201	A	203	MET	0	0.035	0.009	30.317	-0.479	-0.479	0.000	0.000	0.000	0.000
202	A	204	TYR	0	0.030	0.020	31.417	-0.464	-0.464	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.904	0.964	30.555	9.732	9.732	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.004	-0.019	26.811	-0.201	-0.201	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.017	0.018	26.656	-0.776	-0.776	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.016	-0.005	27.693	-0.291	-0.291	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.028	-0.008	27.856	-0.329	-0.329	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.052	-0.027	25.982	-0.147	-0.147	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.013	0.013	23.494	-0.633	-0.633	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.051	0.034	24.026	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.017	-0.024	18.845	-0.192	-0.192	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.030	0.012	15.727	0.268	0.268	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.921	-0.957	14.720	-20.362	-20.362	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.015	-0.002	16.477	0.189	0.189	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.027	0.014	19.877	0.528	0.528	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.050	-0.040	15.734	0.210	0.210	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.055	0.049	16.503	-0.356	-0.356	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.918	0.955	13.083	17.897	17.897	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.013	-0.013	8.151	-0.427	-0.427	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.016	0.017	8.299	0.745	0.745	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.889	-0.940	6.556	-40.320	-40.320	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.032	0.012	8.324	1.505	1.505	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.005	-0.006	11.815	-1.113	-1.113	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.020	-0.005	13.848	1.382	1.382	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.016	0.021	11.224	1.197	1.197	0.000	0.000	0.000	0.000
229	A	231	GLY	0	-0.027	-0.034	14.358	0.930	0.930	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.018	0.024	16.418	-0.944	-0.944	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.036	0.034	19.034	0.041	0.041	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.045	-0.031	20.174	0.465	0.465	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.015	-0.006	23.627	0.543	0.543	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.779	-0.894	18.945	-16.573	-16.573	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.009	-0.019	22.799	0.307	0.307	0.000	0.000	0.000	0.000
236	A	238	SER	0	-0.048	-0.040	24.784	0.484	0.484	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.021	0.042	27.343	0.290	0.290	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.004	-0.014	23.448	0.270	0.270	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.041	0.029	24.060	0.179	0.179	0.000	0.000	0.000	0.000
240	A	242	PRO	0	-0.028	-0.009	28.127	0.225	0.225	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.044	0.008	31.259	0.286	0.286	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.046	-0.026	26.717	0.103	0.103	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.907	0.932	29.374	10.639	10.639	0.000	0.000	0.000	0.000
244	A	246	TRP	0	-0.012	0.024	33.261	0.220	0.220	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.007	0.001	34.984	0.310	0.310	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.029	0.019	34.834	0.200	0.200	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.759	-0.852	35.656	-7.626	-7.626	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.026	-0.021	38.509	-0.096	-0.096	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.793	0.877	40.056	7.555	7.555	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.066	-0.028	37.901	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.033	0.011	36.103	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	254	ASN	0	-0.086	-0.049	31.992	-0.146	-0.146	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.039	-0.024	32.745	-0.457	-0.457	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.704	-0.832	33.880	-9.598	-9.598	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.768	-0.882	33.052	-9.132	-9.132	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.024	-0.005	31.897	-0.516	-0.516	0.000	0.000	0.000	0.000
257	A	259	GLY	0	0.014	0.014	31.109	-0.296	-0.296	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.041	-0.017	28.094	-0.638	-0.638	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.014	-0.010	22.088	0.106	0.106	0.000	0.000	0.000	0.000
260	A	262	TYR	0	0.020	-0.004	25.986	-0.112	-0.112	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.020	-0.003	27.030	0.136	0.136	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.004	-0.002	28.353	0.251	0.251	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.015	-0.012	28.954	0.246	0.246	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.919	0.962	30.025	9.610	9.610	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.681	-0.802	33.364	-8.636	-8.636	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.002	-0.005	33.234	-0.345	-0.345	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.013	0.001	33.880	-0.189	-0.189	0.000	0.000	0.000	0.000
268	A	270	PHE	0	0.036	0.013	25.086	-0.195	-0.195	0.000	0.000	0.000	0.000
269	A	271	TYR	0	-0.039	-0.018	27.293	-0.282	-0.282	0.000	0.000	0.000	0.000
270	A	272	CYS	0	-0.038	-0.015	30.390	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.013	0.014	28.962	0.083	0.083	0.000	0.000	0.000	0.000
272	A	274	HIS	1	0.911	0.955	23.697	12.817	12.817	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.002	0.009	26.967	-0.456	-0.456	0.000	0.000	0.000	0.000
274	A	276	ASN	0	0.019	0.002	29.095	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.018	-0.004	24.007	-0.136	-0.136	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.713	-0.807	23.675	-13.686	-13.686	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.799	0.902	25.315	9.655	9.655	0.000	0.000	0.000	0.000
278	A	280	MET	0	0.010	0.006	26.354	0.023	0.023	0.000	0.000	0.000	0.000
279	A	281	TRP	0	-0.024	-0.009	17.651	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	282	THR	0	0.008	-0.016	23.712	-0.210	-0.210	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.016	0.002	25.795	0.213	0.213	0.000	0.000	0.000	0.000
282	A	284	TRP	0	0.019	0.006	19.027	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	285	GLN	0	-0.092	-0.064	20.073	0.669	0.669	0.000	0.000	0.000	0.000
284	A	286	GLN	0	-0.105	-0.073	24.198	0.328	0.328	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.003	0.018	27.437	0.432	0.432	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.014	-0.017	27.515	-0.331	-0.331	0.000	0.000	0.000	0.000
287	A	289	GLY	0	-0.015	0.002	28.498	0.066	0.066	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.833	0.930	18.313	16.277	16.277	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.029	0.006	24.822	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.906	0.945	20.660	13.795	13.795	0.000	0.000	0.000	0.000
291	A	293	LYS	1	0.921	0.988	19.449	14.307	14.307	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.873	0.930	19.405	12.536	12.536	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.742	-0.850	16.211	-16.846	-16.846	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.015	-0.009	11.394	0.026	0.026	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.051	-0.043	12.332	0.494	0.494	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.850	-0.917	6.845	-33.660	-33.660	0.000	0.000	0.000	0.000
297	A	299	SER	0	0.012	-0.010	6.338	0.483	0.483	0.000	0.000	0.000	0.000
300	A	302	LEU	0	0.006	-0.008	8.149	1.963	1.963	0.000	0.000	0.000	0.000
301	A	303	ASN	0	-0.022	-0.016	6.363	6.297	6.297	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.029	0.034	7.512	-1.412	-1.412	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.124	-0.084	8.313	3.934	3.934	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.059	0.029	11.046	-0.624	-0.624	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.012	-0.007	13.974	0.157	0.157	0.000	0.000	0.000	0.000
306	A	308	PHE	0	0.022	0.020	16.762	0.238	0.238	0.000	0.000	0.000	0.000
307	A	309	TYR	0	0.009	-0.016	20.424	0.009	0.009	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.804	-0.895	23.789	-11.583	-11.583	0.000	0.000	0.000	0.000
309	A	311	GLU	-1	-0.806	-0.924	25.790	-10.882	-10.882	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.147	-0.088	28.457	0.884	0.884	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.032	0.039	28.086	0.259	0.259	0.000	0.000	0.000	0.000
312	A	314	GLN	0	-0.023	-0.003	23.921	-0.443	-0.443	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.039	0.022	21.061	-0.254	-0.254	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.013	-0.013	19.795	-0.211	-0.211	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.897	0.942	11.910	20.467	20.467	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.008	-0.007	15.280	0.497	0.497	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.882	0.943	11.071	21.701	21.701	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.033	0.028	10.921	2.125	2.125	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.012	0.003	12.445	1.620	1.620	0.000	0.000	0.000	0.000
320	A	322	ASP	-1	-0.911	-0.940	13.898	-17.740	-17.740	0.000	0.000	0.000	0.000
321	A	323	SER	0	-0.023	-0.032	16.457	1.169	1.169	0.000	0.000	0.000	0.000
322	A	324	LEU	0	0.005	0.001	15.004	0.795	0.795	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.873	-0.945	19.102	-12.057	-12.057	0.000	0.000	0.000	0.000
324	A	326	ASN	0	0.056	0.031	22.822	-0.208	-0.208	0.000	0.000	0.000	0.000
325	A	327	GLN	0	-0.019	-0.017	25.175	0.576	0.576	0.000	0.000	0.000	0.000
326	A	328	LYS	1	0.945	0.963	22.097	13.980	13.980	0.000	0.000	0.000	0.000
327	A	329	MET	0	-0.027	0.024	21.038	-0.102	-0.102	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.003	-0.007	25.354	0.256	0.256	0.000	0.000	0.000	0.000
329	A	331	TYR	0	-0.038	-0.047	25.059	0.271	0.271	0.000	0.000	0.000	0.000
330	A	332	LYS	1	0.948	0.977	29.176	9.017	9.017	0.000	0.000	0.000	0.000
331	A	333	TYR	0	-0.008	-0.010	27.256	0.312	0.312	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.004	0.004	33.046	0.122	0.122	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.902	0.948	35.885	8.705	8.705	0.000	0.000	0.000	0.000
334	A	336	THR	0	0.038	0.026	36.335	0.236	0.236	0.000	0.000	0.000	0.000
335	A	337	PRO	0	0.005	-0.008	37.716	-0.185	-0.185	0.000	0.000	0.000	0.000
336	A	338	LEU	0	0.015	0.018	33.680	-0.125	-0.125	0.000	0.000	0.000	0.000
337	A	339	PRO	0	-0.053	-0.035	37.138	0.036	0.036	0.000	0.000	0.000	0.000
338	A	340	TRP	0	-0.017	-0.014	30.822	0.022	0.022	0.000	0.000	0.000	0.000
339	A	341	LEU	-1	-0.932	-0.953	32.552	-8.781	-8.781	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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