FMO DATABASE

FMODB ID: 5YMMZ

Calculation Name: 7C2D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | cadmium ion

Ligand 3-letter code: ACT | CD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7C2D

Chain ID: A

ChEMBL ID:

UniProt ID: A0A4P1

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1791885.956022
FMO2-HF: Nuclear repulsion	1721237.258223
FMO2-HF: Total energy	-70648.697799
FMO2-MP2: Total energy	-70857.725179

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-41.348	-38.01	0.629	-1.665	-2.302	-0.011

Interaction energy analysis for fragmet #1(A:0:SER)

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 : 0.911

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	2	GLY	0	0.036	0.024	3.325	-4.550	-2.455	0.040	-0.990	-1.145	-0.005
39	A	38	GLY	0	-0.005	0.004	4.682	0.398	0.437	-0.001	0.000	-0.037	0.000
40	A	39	ILE	0	-0.069	-0.033	3.964	-7.218	-7.016	-0.001	-0.072	-0.129	0.000
41	A	40	ASN	0	-0.005	0.002	2.723	2.245	3.247	0.591	-0.603	-0.991	-0.006
4	A	3	GLU	-1	-0.897	-0.940	5.255	-33.842	-33.842	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.077	-0.041	6.826	-2.355	-2.355	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.854	0.897	7.798	28.486	28.486	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.016	0.018	10.158	0.466	0.466	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.015	-0.006	12.393	0.942	0.942	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.018	-0.002	15.917	0.200	0.200	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.005	0.007	19.401	0.081	0.081	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.006	0.000	21.025	0.345	0.345	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.054	0.011	24.704	0.131	0.131	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.831	-0.888	27.200	-9.839	-9.839	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.039	0.004	28.014	-0.361	-0.361	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.003	0.009	26.778	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	15	PHE	0	-0.039	-0.017	22.830	-0.558	-0.558	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.004	0.009	23.712	-0.475	-0.475	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.024	-0.013	25.649	-0.323	-0.323	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.052	-0.020	26.363	0.134	0.134	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.026	0.018	30.192	0.022	0.022	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.042	0.000	25.403	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.834	-0.913	26.294	-11.017	-11.017	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.896	0.934	21.970	13.260	13.260	0.000	0.000	0.000	0.000
24	A	23	GLY	0	-0.016	-0.010	20.189	-0.401	-0.401	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.918	-0.967	19.844	-12.922	-12.922	0.000	0.000	0.000	0.000
26	A	25	SER	0	0.015	0.019	21.718	-0.151	-0.151	0.000	0.000	0.000	0.000
27	A	26	TYR	0	0.064	0.026	19.422	-0.727	-0.727	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.010	0.000	17.967	-0.767	-0.767	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.055	0.042	16.158	-1.128	-1.128	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.937	0.973	15.397	13.496	13.496	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.014	0.014	14.485	-0.834	-0.834	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.870	-0.941	11.326	-23.483	-23.483	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.085	-0.050	10.489	-2.653	-2.653	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.002	0.000	10.830	-1.550	-1.550	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.000	-0.006	9.379	-0.626	-0.626	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.980	1.003	6.168	26.588	26.588	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.039	-0.020	6.488	-2.688	-2.688	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.050	-0.020	8.682	1.206	1.206	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.010	-0.001	5.764	1.141	1.141	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.879	0.917	9.546	18.875	18.875	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.043	-0.028	12.214	1.059	1.059	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.019	-0.004	15.488	0.588	0.588	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.003	-0.019	18.623	0.723	0.723	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.020	0.014	21.255	0.351	0.351	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.037	0.019	24.511	0.469	0.469	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.021	-0.011	26.315	0.023	0.023	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.024	-0.010	30.004	0.096	0.096	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.009	0.015	32.452	0.190	0.190	0.000	0.000	0.000	0.000
52	A	51	ASP	-1	-0.806	-0.883	32.044	-9.297	-9.297	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.005	-0.001	33.973	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.007	-0.041	33.949	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.013	0.010	34.907	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.007	0.007	35.324	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.072	0.023	31.804	-0.166	-0.166	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.019	-0.014	32.165	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.052	-0.012	34.309	0.122	0.122	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.769	0.856	27.552	10.505	10.505	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.007	0.005	26.907	-0.291	-0.291	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.859	0.912	28.383	9.261	9.261	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.054	0.031	29.060	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.002	0.005	24.897	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.008	-0.008	23.582	-0.623	-0.623	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.807	-0.875	24.747	-10.732	-10.732	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.064	-0.031	25.636	0.041	0.041	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.073	-0.038	20.295	-0.869	-0.869	0.000	0.000	0.000	0.000
69	A	68	PRO	0	-0.025	0.003	18.453	0.260	0.260	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.800	-0.877	15.498	-19.156	-19.156	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.865	0.917	17.895	13.893	13.893	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.017	-0.017	17.368	-0.762	-0.762	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.776	-0.868	12.445	-22.398	-22.398	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.041	-0.019	16.002	0.189	0.189	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.006	0.002	17.988	-0.270	-0.270	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.004	-0.003	17.256	0.358	0.358	0.000	0.000	0.000	0.000
77	A	76	VAL	0	0.001	-0.001	21.573	0.166	0.166	0.000	0.000	0.000	0.000
78	A	77	GLU	0	-0.024	-0.053	25.392	0.077	0.077	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.017	0.021	27.280	0.100	0.100	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.069	0.042	30.962	0.051	0.051	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.028	0.025	33.091	0.235	0.235	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.020	-0.039	33.752	0.403	0.403	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.768	-0.860	36.554	-8.197	-8.197	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.014	0.014	36.125	0.269	0.269	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.030	-0.014	36.845	0.228	0.228	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.877	0.941	38.317	8.024	8.024	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.020	0.023	42.684	0.160	0.160	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.033	-0.012	40.443	0.129	0.129	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.030	0.026	42.865	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.029	0.011	40.758	-0.168	-0.168	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.013	0.005	40.388	-0.191	-0.191	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.868	-0.936	41.238	-7.059	-7.059	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.010	0.012	37.305	-0.187	-0.187	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.928	0.976	36.628	7.245	7.245	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.024	-0.007	36.980	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.005	-0.012	36.460	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.015	-0.004	31.146	-0.245	-0.245	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.038	-0.029	32.522	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.038	0.030	33.659	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	99	ILE	0	-0.050	-0.028	28.830	-0.225	-0.225	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.015	-0.009	27.746	-0.405	-0.405	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.901	-0.942	29.457	-8.862	-8.862	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.748	-0.838	29.176	-10.235	-10.235	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.024	-0.015	24.154	-0.334	-0.334	0.000	0.000	0.000	0.000
105	A	104	GLN	0	0.049	0.025	26.180	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.840	0.900	28.072	9.726	9.726	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.708	0.827	25.256	11.058	11.058	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.920	0.964	24.305	10.516	10.516	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.029	-0.006	20.614	-0.567	-0.567	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.003	0.005	18.792	0.498	0.498	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.046	0.026	21.298	-0.309	-0.309	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.037	-0.013	19.086	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.010	0.012	22.464	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	113	MET	0	-0.024	-0.014	21.371	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.014	0.013	26.405	0.326	0.326	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.031	0.000	29.759	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.878	0.928	32.141	9.095	9.095	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.008	0.006	35.329	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	PRO	0	0.014	0.015	38.654	0.068	0.068	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.047	-0.006	40.673	0.137	0.137	0.000	0.000	0.000	0.000
121	A	120	ASN	0	-0.032	-0.007	44.119	0.211	0.211	0.000	0.000	0.000	0.000
122	A	121	LEU	0	0.010	0.017	41.761	0.120	0.120	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.018	0.017	45.711	0.111	0.111	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.031	-0.002	45.582	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.893	0.950	45.934	6.030	6.030	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.041	0.007	41.055	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.020	-0.031	39.927	0.058	0.058	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.920	0.957	40.767	6.456	6.456	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.916	-0.956	41.385	-7.076	-7.076	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.007	-0.005	35.498	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.754	-0.885	36.460	-8.345	-8.345	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.020	-0.005	36.024	-0.222	-0.222	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.043	-0.028	35.057	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.022	-0.013	30.605	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.011	-0.007	31.907	-0.233	-0.233	0.000	0.000	0.000	0.000
136	A	135	TYR	0	0.011	0.015	33.305	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.033	-0.022	31.903	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.026	-0.013	28.988	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.928	-0.959	29.998	-9.326	-9.326	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.889	0.957	32.437	8.291	8.291	0.000	0.000	0.000	0.000
141	A	140	TYR	0	-0.039	-0.031	29.767	0.225	0.225	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.916	-0.941	27.723	-10.463	-10.463	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.050	-0.011	25.430	-0.548	-0.548	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.935	0.959	20.123	13.453	13.453	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.014	0.003	24.369	0.007	0.007	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.008	0.014	22.647	-0.118	-0.118	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.023	-0.002	25.527	0.272	0.272	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.026	0.005	28.478	0.385	0.385	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.002	-0.009	22.782	-0.181	-0.181	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.002	-0.006	26.442	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.910	-0.948	28.504	-9.730	-9.730	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.027	-0.024	25.948	0.173	0.173	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.023	-0.020	27.589	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.027	0.008	30.232	0.264	0.264	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.925	-0.958	33.454	-8.328	-8.328	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.780	0.853	29.870	9.767	9.767	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.051	0.020	33.198	-0.176	-0.176	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.832	-0.887	33.403	-9.235	-9.235	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.048	-0.023	28.069	-0.254	-0.254	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.061	-0.016	30.367	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	160	GLN	0	-0.013	-0.014	30.317	0.254	0.254	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.950	0.967	34.220	7.736	7.736	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.821	-0.911	35.530	-8.589	-8.589	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.065	-0.038	38.099	0.416	0.416	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.038	-0.024	41.168	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	165	HIS	0	0.016	0.013	42.915	0.284	0.284	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.021	-0.004	46.278	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	167	THR	0	0.042	0.020	48.276	0.061	0.061	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.044	0.011	50.380	0.063	0.063	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.922	0.952	53.603	5.493	5.493	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.051	0.023	51.974	0.051	0.051	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.005	-0.008	53.037	0.028	0.028	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.863	-0.922	55.191	-5.292	-5.292	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.935	-0.943	54.820	-5.471	-5.471	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.014	-0.003	51.963	0.051	0.051	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.005	0.023	56.503	0.063	0.063	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.034	-0.013	59.906	0.130	0.130	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.033	-0.006	58.046	0.070	0.070	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.054	-0.051	57.684	0.060	0.060	0.000	0.000	0.000	0.000
180	A	179	SER	0	0.013	-0.011	60.854	0.067	0.067	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.018	0.000	64.184	0.104	0.104	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.046	-0.006	62.457	0.066	0.066	0.000	0.000	0.000	0.000
183	A	182	VAL	0	0.031	0.008	62.484	0.046	0.046	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.001	-0.008	65.062	0.048	0.048	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.857	0.920	66.858	4.824	4.824	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.027	-0.001	65.684	0.031	0.031	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.045	-0.013	67.710	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	PRO	0	-0.051	-0.030	69.783	0.032	0.032	0.000	0.000	0.000	0.000
189	A	188	ALA	-1	-0.920	-0.946	73.372	-4.167	-4.167	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)