FMO DATABASE

FMODB ID: 4G73N

Calculation Name: 1V0D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: lead (ii) ion

Ligand 3-letter code: PB

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V0D

Chain ID: A

ChEMBL ID:

UniProt ID: O54788

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3017351.775814
FMO2-HF: Nuclear repulsion	2917989.161206
FMO2-HF: Total energy	-99362.614608
FMO2-MP2: Total energy	-99651.438106

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:85:VAL)

Summations of interaction energy for fragment #1(A:85:VAL)

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.
-0.38100000000001	4.462	5.903	-5.45	-5.296	-0.067

Interaction energy analysis for fragmet #1(A:85:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.919

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	87	ASP	-1	-0.806	-0.882	1.904	-89.513	-85.072	5.905	-5.387	-4.959	-0.067
4	A	88	ILE	0	0.057	0.039	4.349	8.540	8.876	-0.001	-0.062	-0.273	0.000
6	A	90	ARG	1	0.883	0.923	4.742	47.501	47.567	-0.001	-0.001	-0.064	0.000
5	A	89	THR	0	0.007	-0.002	6.574	5.976	5.976	0.000	0.000	0.000	0.000
7	A	91	PHE	0	-0.006	0.003	6.952	1.771	1.771	0.000	0.000	0.000	0.000
8	A	92	LEU	0	0.032	-0.001	9.814	2.271	2.271	0.000	0.000	0.000	0.000
9	A	93	SER	0	-0.035	0.002	12.534	2.302	2.302	0.000	0.000	0.000	0.000
10	A	94	VAL	0	0.000	-0.001	14.149	1.352	1.352	0.000	0.000	0.000	0.000
11	A	95	PHE	0	-0.017	-0.018	13.289	1.034	1.034	0.000	0.000	0.000	0.000
12	A	96	ASN	0	-0.037	-0.016	15.434	1.341	1.341	0.000	0.000	0.000	0.000
13	A	97	GLU	-1	-0.841	-0.918	18.338	-13.062	-13.062	0.000	0.000	0.000	0.000
14	A	98	PRO	0	0.011	0.006	21.473	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	99	HIS	1	0.809	0.895	23.942	12.294	12.294	0.000	0.000	0.000	0.000
16	A	100	ALA	0	0.071	0.050	23.263	0.219	0.219	0.000	0.000	0.000	0.000
17	A	101	GLY	0	0.004	-0.008	25.170	0.155	0.155	0.000	0.000	0.000	0.000
18	A	102	VAL	0	0.038	0.016	19.338	0.154	0.154	0.000	0.000	0.000	0.000
19	A	103	ILE	0	0.017	0.018	22.339	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	104	GLN	0	0.051	-0.003	24.779	0.255	0.255	0.000	0.000	0.000	0.000
21	A	105	ALA	0	-0.004	0.025	22.373	0.274	0.274	0.000	0.000	0.000	0.000
22	A	106	ALA	0	0.032	0.008	21.286	0.033	0.033	0.000	0.000	0.000	0.000
23	A	107	ARG	1	0.943	0.964	22.789	11.150	11.150	0.000	0.000	0.000	0.000
24	A	108	GLN	0	-0.040	-0.017	26.144	0.436	0.436	0.000	0.000	0.000	0.000
25	A	109	GLN	0	-0.001	-0.007	19.776	-0.244	-0.244	0.000	0.000	0.000	0.000
26	A	110	LEU	0	-0.039	-0.019	23.395	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	111	SER	0	-0.054	-0.016	25.814	0.363	0.363	0.000	0.000	0.000	0.000
28	A	112	ASP	-1	-0.948	-0.961	25.406	-11.755	-11.755	0.000	0.000	0.000	0.000
29	A	113	GLU	-1	-0.921	-0.951	26.410	-10.746	-10.746	0.000	0.000	0.000	0.000
30	A	114	GLN	0	0.004	0.014	21.245	-1.072	-1.072	0.000	0.000	0.000	0.000
31	A	115	ALA	0	0.048	0.015	21.170	0.250	0.250	0.000	0.000	0.000	0.000
32	A	116	PRO	0	0.054	0.025	21.907	-0.494	-0.494	0.000	0.000	0.000	0.000
33	A	117	LEU	0	0.017	-0.001	16.885	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	118	ARG	1	0.869	0.916	17.172	15.114	15.114	0.000	0.000	0.000	0.000
35	A	119	GLN	0	0.012	0.011	18.739	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	120	LYS	1	0.839	0.901	19.953	13.886	13.886	0.000	0.000	0.000	0.000
37	A	121	LEU	0	0.007	0.006	13.090	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	122	LEU	0	0.006	0.007	17.785	-0.248	-0.248	0.000	0.000	0.000	0.000
39	A	123	ALA	0	0.030	0.018	19.727	0.299	0.299	0.000	0.000	0.000	0.000
40	A	124	ASP	-1	-0.810	-0.887	18.853	-14.108	-14.108	0.000	0.000	0.000	0.000
41	A	125	LEU	0	-0.029	-0.014	15.143	0.043	0.043	0.000	0.000	0.000	0.000
42	A	126	LEU	0	-0.022	-0.002	19.398	0.336	0.336	0.000	0.000	0.000	0.000
43	A	127	HIS	0	0.019	0.015	22.883	0.580	0.580	0.000	0.000	0.000	0.000
44	A	128	HIS	0	-0.059	-0.023	18.160	0.233	0.233	0.000	0.000	0.000	0.000
45	A	129	VAL	0	-0.022	-0.007	20.173	0.247	0.247	0.000	0.000	0.000	0.000
46	A	130	SER	0	-0.061	-0.039	22.837	0.615	0.615	0.000	0.000	0.000	0.000
47	A	131	GLN	0	-0.004	0.000	23.631	0.801	0.801	0.000	0.000	0.000	0.000
48	A	132	ASN	0	-0.006	-0.014	27.016	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	133	ILE	0	0.012	0.008	25.109	0.361	0.361	0.000	0.000	0.000	0.000
50	A	134	THR	0	-0.006	0.003	29.392	0.190	0.190	0.000	0.000	0.000	0.000
51	A	135	ALA	0	-0.026	0.017	31.683	0.316	0.316	0.000	0.000	0.000	0.000
52	A	136	GLU	-1	-0.703	-0.811	34.346	-8.614	-8.614	0.000	0.000	0.000	0.000
53	A	137	THR	0	0.021	-0.001	37.048	0.196	0.196	0.000	0.000	0.000	0.000
54	A	138	ARG	1	0.775	0.850	39.396	7.177	7.177	0.000	0.000	0.000	0.000
55	A	139	GLU	-1	-0.925	-0.970	41.082	-7.090	-7.090	0.000	0.000	0.000	0.000
56	A	140	GLN	0	0.021	0.015	37.310	0.043	0.043	0.000	0.000	0.000	0.000
57	A	141	ASP	-1	-0.822	-0.918	33.580	-9.637	-9.637	0.000	0.000	0.000	0.000
58	A	142	PRO	0	0.014	0.015	36.764	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	143	SER	0	-0.022	-0.022	34.992	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	144	TRP	0	0.004	-0.008	32.351	0.242	0.242	0.000	0.000	0.000	0.000
61	A	145	PHE	0	-0.011	-0.008	35.479	0.061	0.061	0.000	0.000	0.000	0.000
62	A	146	GLU	-1	-0.849	-0.904	36.983	-8.291	-8.291	0.000	0.000	0.000	0.000
63	A	147	GLY	0	-0.008	-0.007	39.105	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	148	LEU	0	-0.045	0.003	38.933	0.097	0.097	0.000	0.000	0.000	0.000
65	A	149	GLU	-1	-0.774	-0.873	42.755	-6.460	-6.460	0.000	0.000	0.000	0.000
66	A	150	SER	0	0.019	-0.002	45.690	-0.147	-0.147	0.000	0.000	0.000	0.000
67	A	151	ARG	1	0.861	0.932	47.264	6.496	6.496	0.000	0.000	0.000	0.000
68	A	152	PHE	0	-0.027	0.006	42.548	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	153	ARG	1	1.001	0.996	43.647	6.776	6.776	0.000	0.000	0.000	0.000
70	A	154	ASN	0	0.014	-0.007	40.140	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	155	LYS	1	0.776	0.896	32.710	9.449	9.449	0.000	0.000	0.000	0.000
72	A	156	SER	0	-0.002	-0.028	37.421	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	157	GLY	0	-0.044	-0.022	38.449	0.112	0.112	0.000	0.000	0.000	0.000
74	A	158	TYR	0	0.006	-0.011	37.235	0.053	0.053	0.000	0.000	0.000	0.000
75	A	159	LEU	0	-0.006	-0.008	33.453	0.056	0.056	0.000	0.000	0.000	0.000
76	A	160	ARG	1	0.850	0.911	38.092	7.354	7.354	0.000	0.000	0.000	0.000
77	A	161	TYR	0	0.068	0.031	40.623	0.139	0.139	0.000	0.000	0.000	0.000
78	A	162	SER	0	-0.033	-0.010	37.806	0.104	0.104	0.000	0.000	0.000	0.000
79	A	163	CYS	0	-0.022	0.008	37.742	0.026	0.026	0.000	0.000	0.000	0.000
80	A	164	GLU	-1	-0.903	-0.957	39.947	-6.659	-6.659	0.000	0.000	0.000	0.000
81	A	165	SER	0	-0.080	-0.058	42.517	0.176	0.176	0.000	0.000	0.000	0.000
82	A	166	ARG	1	0.819	0.911	34.588	8.531	8.531	0.000	0.000	0.000	0.000
83	A	167	ILE	0	0.049	0.043	40.649	0.121	0.121	0.000	0.000	0.000	0.000
84	A	168	ARG	1	0.943	0.965	43.987	6.402	6.402	0.000	0.000	0.000	0.000
85	A	169	GLY	0	-0.032	-0.020	45.474	0.154	0.154	0.000	0.000	0.000	0.000
86	A	170	TYR	0	0.027	-0.004	39.057	0.114	0.114	0.000	0.000	0.000	0.000
87	A	171	LEU	0	0.016	0.009	46.214	0.104	0.104	0.000	0.000	0.000	0.000
88	A	172	ARG	1	0.879	0.961	46.634	6.564	6.564	0.000	0.000	0.000	0.000
89	A	173	GLU	-1	-0.829	-0.899	45.252	-6.657	-6.657	0.000	0.000	0.000	0.000
90	A	174	VAL	0	0.017	0.009	48.952	0.080	0.080	0.000	0.000	0.000	0.000
91	A	175	SER	0	0.005	0.003	51.476	0.138	0.138	0.000	0.000	0.000	0.000
92	A	176	ALA	0	-0.021	-0.004	52.782	0.107	0.107	0.000	0.000	0.000	0.000
93	A	177	TYR	0	0.020	-0.001	52.834	0.065	0.065	0.000	0.000	0.000	0.000
94	A	178	THR	0	0.021	-0.001	54.907	0.046	0.046	0.000	0.000	0.000	0.000
95	A	179	SER	0	-0.044	-0.024	57.729	0.068	0.068	0.000	0.000	0.000	0.000
96	A	180	MET	0	-0.092	-0.040	54.212	0.024	0.024	0.000	0.000	0.000	0.000
97	A	181	VAL	0	-0.013	0.010	57.937	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	182	ASP	-1	-0.856	-0.923	60.251	-4.885	-4.885	0.000	0.000	0.000	0.000
99	A	183	GLU	-1	-0.905	-0.964	63.757	-4.686	-4.686	0.000	0.000	0.000	0.000
100	A	184	ALA	0	-0.062	-0.034	66.502	0.017	0.017	0.000	0.000	0.000	0.000
101	A	185	ALA	0	0.022	0.015	62.507	0.015	0.015	0.000	0.000	0.000	0.000
102	A	186	GLN	0	-0.089	-0.042	62.039	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	187	GLU	-1	-0.885	-0.947	62.506	-4.792	-4.792	0.000	0.000	0.000	0.000
104	A	188	GLU	-1	-0.841	-0.938	62.017	-5.050	-5.050	0.000	0.000	0.000	0.000
105	A	189	TYR	0	-0.003	-0.015	54.255	-0.117	-0.117	0.000	0.000	0.000	0.000
106	A	190	LEU	0	0.023	0.016	58.531	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	191	ARG	1	0.876	0.949	59.741	5.048	5.048	0.000	0.000	0.000	0.000
108	A	192	VAL	0	-0.036	-0.010	55.807	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	193	LEU	0	-0.018	0.002	54.458	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	194	GLY	0	0.025	0.001	55.550	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	195	SER	0	-0.037	-0.018	56.929	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	196	MET	0	-0.010	0.008	51.747	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	197	CYS	0	-0.046	-0.010	52.153	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	198	GLN	0	-0.014	-0.013	53.582	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	199	LYS	1	0.971	1.000	49.604	6.076	6.076	0.000	0.000	0.000	0.000
116	A	200	LEU	0	0.044	0.032	47.097	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	201	LYS	1	0.890	0.948	49.560	5.480	5.480	0.000	0.000	0.000	0.000
118	A	202	SER	0	-0.077	-0.045	51.539	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	203	VAL	0	0.020	0.021	45.629	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	204	GLN	0	-0.016	-0.013	46.385	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	205	TYR	0	-0.011	-0.031	45.836	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	206	ASN	0	0.024	0.012	41.879	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	207	GLY	0	0.024	0.011	41.231	-0.204	-0.204	0.000	0.000	0.000	0.000
124	A	208	SER	0	-0.015	-0.019	39.803	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	209	TYR	0	0.070	0.031	36.994	-0.198	-0.198	0.000	0.000	0.000	0.000
126	A	210	PHE	0	0.010	-0.009	34.747	-0.292	-0.292	0.000	0.000	0.000	0.000
127	A	211	ASP	-1	-0.797	-0.874	35.076	-7.930	-7.930	0.000	0.000	0.000	0.000
128	A	212	ARG	1	0.809	0.880	31.235	9.416	9.416	0.000	0.000	0.000	0.000
129	A	213	GLY	0	-0.025	-0.016	35.197	0.150	0.150	0.000	0.000	0.000	0.000
130	A	214	ALA	0	-0.003	0.019	37.438	0.223	0.223	0.000	0.000	0.000	0.000
131	A	215	GLU	-1	-0.842	-0.921	37.969	-7.798	-7.798	0.000	0.000	0.000	0.000
132	A	216	ALA	0	-0.048	-0.037	35.600	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	217	SER	0	-0.013	-0.005	36.032	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	218	SER	0	-0.035	-0.007	38.412	0.134	0.134	0.000	0.000	0.000	0.000
135	A	219	ARG	1	0.831	0.913	32.706	8.911	8.911	0.000	0.000	0.000	0.000
136	A	220	LEU	0	0.010	-0.005	32.128	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	221	CYS	0	-0.058	-0.012	29.774	-0.280	-0.280	0.000	0.000	0.000	0.000
138	A	222	THR	0	-0.003	-0.019	26.316	0.257	0.257	0.000	0.000	0.000	0.000
139	A	223	PRO	0	0.013	0.007	29.758	0.204	0.204	0.000	0.000	0.000	0.000
140	A	224	GLU	-1	-0.788	-0.883	27.577	-10.433	-10.433	0.000	0.000	0.000	0.000
141	A	225	GLY	0	-0.002	-0.006	29.759	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	226	TRP	0	-0.035	-0.014	21.523	-0.071	-0.071	0.000	0.000	0.000	0.000
143	A	227	PHE	0	0.024	0.021	26.829	0.236	0.236	0.000	0.000	0.000	0.000
144	A	228	SER	0	-0.005	-0.026	23.888	-0.721	-0.721	0.000	0.000	0.000	0.000
145	A	229	CYS	-1	-0.826	-0.779	23.798	-10.998	-10.998	0.000	0.000	0.000	0.000
146	A	230	GLN	0	0.034	0.009	24.962	-0.190	-0.190	0.000	0.000	0.000	0.000
147	A	231	GLY	0	0.028	0.006	26.170	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	232	PRO	0	-0.009	-0.013	26.846	0.269	0.269	0.000	0.000	0.000	0.000
149	A	233	PHE	0	0.034	0.003	29.792	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	234	ASP	-1	-0.783	-0.863	31.108	-9.344	-9.344	0.000	0.000	0.000	0.000
151	A	235	LEU	0	-0.032	-0.020	25.617	-0.232	-0.232	0.000	0.000	0.000	0.000
152	A	236	GLU	-1	-0.821	-0.909	28.333	-9.346	-9.346	0.000	0.000	0.000	0.000
153	A	237	SER	0	-0.057	-0.018	23.548	-0.362	-0.362	0.000	0.000	0.000	0.000
154	A	238	CYS	0	-0.036	0.003	22.312	-0.190	-0.190	0.000	0.000	0.000	0.000
155	A	239	LEU	0	0.054	0.023	20.043	-0.601	-0.601	0.000	0.000	0.000	0.000
156	A	240	SER	0	-0.039	-0.035	17.834	-0.511	-0.511	0.000	0.000	0.000	0.000
157	A	241	LYS	1	0.929	0.963	15.246	16.150	16.150	0.000	0.000	0.000	0.000
158	A	242	HIS	1	0.825	0.862	19.156	12.403	12.403	0.000	0.000	0.000	0.000
159	A	243	SER	0	0.018	0.015	20.336	0.343	0.343	0.000	0.000	0.000	0.000
160	A	244	ILE	0	0.008	0.005	22.567	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	245	ASN	0	0.057	0.021	24.974	0.511	0.511	0.000	0.000	0.000	0.000
162	A	246	PRO	0	0.006	0.031	26.890	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	247	TYR	0	0.031	0.004	30.023	0.282	0.282	0.000	0.000	0.000	0.000
164	A	248	GLY	0	0.038	0.020	27.812	0.142	0.142	0.000	0.000	0.000	0.000
165	A	249	ASN	0	0.033	0.008	27.221	0.220	0.220	0.000	0.000	0.000	0.000
166	A	250	ARG	1	0.996	1.007	29.784	8.903	8.903	0.000	0.000	0.000	0.000
167	A	251	GLU	-1	-0.935	-0.961	27.547	-10.603	-10.603	0.000	0.000	0.000	0.000
168	A	252	SER	0	-0.027	-0.033	27.417	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	253	ARG	1	0.833	0.905	28.796	8.535	8.535	0.000	0.000	0.000	0.000
170	A	254	ILE	0	-0.024	-0.001	32.171	0.253	0.253	0.000	0.000	0.000	0.000
171	A	255	LEU	0	0.058	0.031	26.154	0.158	0.158	0.000	0.000	0.000	0.000
172	A	256	PHE	0	-0.013	0.015	29.931	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	257	SER	0	-0.045	-0.034	31.284	0.286	0.286	0.000	0.000	0.000	0.000
174	A	258	THR	0	-0.092	-0.058	29.653	0.062	0.062	0.000	0.000	0.000	0.000
175	A	259	TRP	0	0.007	0.011	24.567	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	260	ASN	0	-0.027	-0.011	31.011	0.409	0.409	0.000	0.000	0.000	0.000
177	A	261	LEU	0	0.008	0.005	33.021	-0.220	-0.220	0.000	0.000	0.000	0.000
178	A	262	ASP	-1	-0.756	-0.858	34.182	-8.202	-8.202	0.000	0.000	0.000	0.000
179	A	263	HIS	0	-0.024	-0.009	36.028	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	264	ILE	0	-0.012	-0.013	35.143	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	265	ILE	0	0.022	0.005	37.913	0.009	0.009	0.000	0.000	0.000	0.000
182	A	266	GLU	-1	-0.773	-0.899	40.119	-7.381	-7.381	0.000	0.000	0.000	0.000
183	A	267	LYS	0	0.005	0.001	42.292	0.232	0.232	0.000	0.000	0.000	0.000
184	A	268	LYS	1	0.876	0.923	44.771	6.665	6.665	0.000	0.000	0.000	0.000
185	A	269	ARG	1	0.907	0.972	44.173	6.829	6.829	0.000	0.000	0.000	0.000
186	A	270	THR	0	0.038	0.010	45.011	0.058	0.058	0.000	0.000	0.000	0.000
187	A	271	VAL	0	-0.011	0.007	45.103	0.139	0.139	0.000	0.000	0.000	0.000
188	A	272	VAL	0	0.004	-0.004	48.030	0.104	0.104	0.000	0.000	0.000	0.000
189	A	273	PRO	0	0.013	0.018	49.498	0.114	0.114	0.000	0.000	0.000	0.000
190	A	274	THR	0	0.006	-0.014	50.161	0.106	0.106	0.000	0.000	0.000	0.000
191	A	275	LEU	0	-0.064	-0.023	52.107	0.079	0.079	0.000	0.000	0.000	0.000
192	A	276	ALA	0	0.001	-0.009	53.908	0.092	0.092	0.000	0.000	0.000	0.000
193	A	277	GLU	-1	-0.884	-0.946	55.596	-5.223	-5.223	0.000	0.000	0.000	0.000
194	A	278	ALA	0	-0.047	-0.024	55.492	0.086	0.086	0.000	0.000	0.000	0.000
195	A	279	ILE	0	-0.026	-0.032	57.326	0.065	0.065	0.000	0.000	0.000	0.000
196	A	280	GLN	0	0.011	0.014	59.882	0.080	0.080	0.000	0.000	0.000	0.000
197	A	281	ASP	-1	-0.797	-0.844	60.269	-5.016	-5.016	0.000	0.000	0.000	0.000
198	A	282	GLY	0	0.019	0.018	62.245	0.077	0.077	0.000	0.000	0.000	0.000
199	A	283	ARG	1	0.715	0.815	59.867	5.174	5.174	0.000	0.000	0.000	0.000
200	A	284	GLU	-1	-0.856	-0.924	61.122	-5.099	-5.099	0.000	0.000	0.000	0.000
201	A	285	VAL	0	0.030	0.014	55.681	-0.086	-0.086	0.000	0.000	0.000	0.000
202	A	286	ASN	0	-0.052	-0.033	52.297	0.060	0.060	0.000	0.000	0.000	0.000
203	A	287	TRP	0	0.030	0.006	52.765	-0.195	-0.195	0.000	0.000	0.000	0.000
204	A	288	GLU	-1	-0.820	-0.896	51.493	-5.746	-5.746	0.000	0.000	0.000	0.000
205	A	289	TYR	0	0.029	0.023	45.620	-0.155	-0.155	0.000	0.000	0.000	0.000
206	A	290	PHE	0	0.063	0.025	47.901	-0.158	-0.158	0.000	0.000	0.000	0.000
207	A	291	TYR	0	0.003	-0.017	46.984	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	292	SER	0	-0.082	-0.067	44.931	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	293	LEU	0	-0.002	-0.015	43.748	-0.195	-0.195	0.000	0.000	0.000	0.000
210	A	294	LEU	0	-0.016	0.008	43.583	-0.154	-0.154	0.000	0.000	0.000	0.000
211	A	295	PHE	0	-0.005	-0.023	43.816	-0.104	-0.104	0.000	0.000	0.000	0.000
212	A	296	THR	0	0.003	0.014	41.912	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	297	ALA	0	0.016	-0.007	36.975	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	298	GLU	-1	-0.875	-0.911	37.704	-7.041	-7.041	0.000	0.000	0.000	0.000
215	A	299	ASN	0	-0.043	-0.026	39.296	-0.132	-0.132	0.000	0.000	0.000	0.000
216	A	300	LEU	0	-0.057	-0.004	37.428	-0.088	-0.088	0.000	0.000	0.000	0.000
217	A	301	LYS	1	0.855	0.931	30.411	9.312	9.312	0.000	0.000	0.000	0.000
218	A	302	LEU	0	-0.027	-0.010	29.891	0.035	0.035	0.000	0.000	0.000	0.000
219	A	303	VAL	0	-0.007	-0.007	28.566	-0.368	-0.368	0.000	0.000	0.000	0.000
220	A	304	HIS	0	0.076	-0.008	24.374	0.247	0.247	0.000	0.000	0.000	0.000
221	A	305	ILE	0	0.065	0.022	27.357	0.119	0.119	0.000	0.000	0.000	0.000
222	A	306	ALA	0	-0.046	-0.025	24.663	0.184	0.184	0.000	0.000	0.000	0.000
223	A	307	CYS	0	-0.071	-0.049	25.291	-0.322	-0.322	0.000	0.000	0.000	0.000
224	A	308	HIS	0	-0.009	0.008	27.724	0.193	0.193	0.000	0.000	0.000	0.000
225	A	309	LYS	1	0.806	0.877	29.294	9.810	9.810	0.000	0.000	0.000	0.000
226	A	310	LYS	1	0.901	0.941	32.718	8.497	8.497	0.000	0.000	0.000	0.000
227	A	311	THR	0	-0.023	-0.001	35.177	0.111	0.111	0.000	0.000	0.000	0.000
228	A	312	THR	0	-0.002	-0.010	37.202	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	313	HIS	1	0.772	0.879	36.117	7.947	7.947	0.000	0.000	0.000	0.000
230	A	314	LYS	0	0.001	0.014	39.036	0.176	0.176	0.000	0.000	0.000	0.000
231	A	315	LEU	0	-0.016	-0.010	37.958	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	316	GLU	-1	-0.907	-0.950	42.302	-6.235	-6.235	0.000	0.000	0.000	0.000
233	A	317	CYS	0	-0.063	-0.022	45.159	-0.100	-0.100	0.000	0.000	0.000	0.000
234	A	318	ASP	-1	-0.792	-0.884	46.617	-6.283	-6.283	0.000	0.000	0.000	0.000
235	A	319	ARG	1	0.980	0.967	48.234	5.688	5.688	0.000	0.000	0.000	0.000
236	A	320	SER	0	-0.115	-0.072	50.154	0.149	0.149	0.000	0.000	0.000	0.000
237	A	321	ARG	1	0.923	0.979	44.691	6.664	6.664	0.000	0.000	0.000	0.000
238	A	322	ILE	0	0.028	0.027	51.182	0.001	0.001	0.000	0.000	0.000	0.000
239	A	323	TYR	0	0.024	0.013	53.420	0.041	0.041	0.000	0.000	0.000	0.000
240	A	324	ARG	1	0.771	0.859	56.101	5.299	5.299	0.000	0.000	0.000	0.000
241	A	325	PRO	0	-0.029	-0.019	56.666	0.066	0.066	0.000	0.000	0.000	0.000
242	A	326	GLN	0	-0.028	-0.013	59.514	0.040	0.040	0.000	0.000	0.000	0.000
243	A	327	THR	0	-0.073	-0.031	63.005	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	328	GLY	-1	-0.894	-0.932	64.690	-4.598	-4.598	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:VAL)