FMO DATABASE

FMODB ID: MLMYZ

Calculation Name: 1NG0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NG0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9E958

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2025079.950944
FMO2-HF: Nuclear repulsion	1950617.289787
FMO2-HF: Total energy	-74462.661157
FMO2-MP2: Total energy	-74678.643808

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:62:ASP)

Summations of interaction energy for fragment #1(A:62:ASP)

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.
-100.542	-101.956	19.398	-10.473	-7.508	0.099

Interaction energy analysis for fragmet #1(A:62:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.004

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	64	PHE	0	-0.014	-0.007	3.059	-21.859	-18.759	0.080	-1.782	-1.397	-0.007
132	A	193	TRP	0	-0.035	-0.019	4.650	1.298	1.422	-0.001	-0.006	-0.116	0.000
183	A	244	LYS	1	0.897	0.904	1.838	-80.466	-85.104	19.319	-8.685	-5.995	0.106
4	A	65	ASP	-1	-0.794	-0.875	5.961	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	66	THR	0	0.014	0.000	8.851	-0.220	-0.220	0.000	0.000	0.000	0.000
6	A	67	GLY	0	0.012	0.014	12.227	0.087	0.087	0.000	0.000	0.000	0.000
7	A	68	MET	0	-0.049	-0.028	14.159	0.366	0.366	0.000	0.000	0.000	0.000
8	A	69	ILE	0	-0.039	-0.015	16.123	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	70	THR	0	0.023	-0.002	19.539	0.166	0.166	0.000	0.000	0.000	0.000
10	A	71	SER	0	-0.057	-0.043	22.681	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	72	TYR	0	-0.029	-0.012	24.887	0.043	0.043	0.000	0.000	0.000	0.000
12	A	73	LEU	0	-0.025	-0.007	25.692	0.020	0.020	0.000	0.000	0.000	0.000
13	A	74	GLY	0	0.048	0.023	28.778	0.058	0.058	0.000	0.000	0.000	0.000
14	A	75	GLY	0	0.002	0.016	32.548	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	76	PHE	0	-0.004	-0.012	35.543	0.033	0.033	0.000	0.000	0.000	0.000
16	A	77	GLN	0	-0.014	-0.020	37.039	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	78	ARG	1	0.783	0.867	39.665	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	79	THR	0	0.001	-0.013	42.617	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	80	ALA	0	0.047	0.030	45.049	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	81	GLY	0	0.002	0.017	46.021	0.001	0.001	0.000	0.000	0.000	0.000
21	A	82	THR	0	-0.016	-0.024	45.103	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	83	THR	0	-0.045	-0.030	40.737	0.006	0.006	0.000	0.000	0.000	0.000
23	A	84	ASP	-1	-0.841	-0.916	40.566	0.231	0.231	0.000	0.000	0.000	0.000
24	A	85	SER	0	-0.042	-0.025	36.259	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	86	GLN	0	-0.025	-0.010	33.690	0.000	0.000	0.000	0.000	0.000	0.000
26	A	87	VAL	0	0.036	0.011	29.634	0.004	0.004	0.000	0.000	0.000	0.000
27	A	88	PHE	0	-0.022	-0.013	27.022	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	89	ILE	0	0.052	0.024	22.541	0.044	0.044	0.000	0.000	0.000	0.000
29	A	90	VAL	0	-0.047	-0.013	19.233	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	91	SER	0	0.076	0.017	18.769	0.227	0.227	0.000	0.000	0.000	0.000
31	A	92	PRO	0	-0.026	-0.031	15.701	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	93	ALA	0	-0.005	0.010	19.038	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	94	ALA	0	0.032	0.018	21.222	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	95	LEU	0	-0.054	-0.014	20.347	-0.102	-0.102	0.000	0.000	0.000	0.000
35	A	96	ASP	-1	-0.859	-0.936	22.140	-0.495	-0.495	0.000	0.000	0.000	0.000
36	A	97	ARG	1	0.962	0.993	18.584	1.202	1.202	0.000	0.000	0.000	0.000
37	A	98	VAL	0	0.006	-0.001	16.632	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	99	GLY	0	0.067	0.038	17.232	0.052	0.052	0.000	0.000	0.000	0.000
39	A	100	THR	0	-0.017	-0.027	18.536	0.105	0.105	0.000	0.000	0.000	0.000
40	A	101	ILE	0	-0.060	-0.030	13.251	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	102	ALA	0	0.015	-0.009	13.905	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	103	LYS	1	0.872	0.944	14.555	-0.312	-0.312	0.000	0.000	0.000	0.000
43	A	104	ALA	0	-0.030	0.006	12.985	0.242	0.242	0.000	0.000	0.000	0.000
44	A	105	TYR	0	-0.036	-0.023	7.643	0.202	0.202	0.000	0.000	0.000	0.000
45	A	106	ALA	0	0.028	0.021	10.409	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	107	LEU	0	-0.060	-0.031	6.622	0.274	0.274	0.000	0.000	0.000	0.000
47	A	108	TRP	0	0.046	0.011	9.409	-0.557	-0.557	0.000	0.000	0.000	0.000
48	A	109	ARG	1	0.884	0.941	7.528	-5.519	-5.519	0.000	0.000	0.000	0.000
49	A	110	PRO	0	0.064	0.043	11.405	-0.663	-0.663	0.000	0.000	0.000	0.000
50	A	111	LYS	1	0.846	0.916	11.155	-0.902	-0.902	0.000	0.000	0.000	0.000
51	A	112	HIS	0	-0.007	-0.012	14.881	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	113	TRP	0	0.067	0.011	18.223	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	114	GLU	-1	-0.768	-0.848	20.823	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	115	ILE	0	0.017	0.022	24.444	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	116	VAL	0	-0.016	-0.017	27.439	0.011	0.011	0.000	0.000	0.000	0.000
56	A	117	TYR	0	-0.002	-0.019	29.943	0.008	0.008	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.041	-0.020	32.155	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	119	PRO	0	0.002	0.012	35.473	0.014	0.014	0.000	0.000	0.000	0.000
59	A	120	ARG	1	0.838	0.926	38.897	0.069	0.069	0.000	0.000	0.000	0.000
60	A	121	CYS	0	-0.057	-0.013	41.327	0.009	0.009	0.000	0.000	0.000	0.000
61	A	122	SER	0	0.031	0.015	44.785	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	123	THR	0	0.036	0.011	46.778	0.011	0.011	0.000	0.000	0.000	0.000
63	A	124	GLN	0	-0.020	-0.008	48.421	0.003	0.003	0.000	0.000	0.000	0.000
64	A	125	THR	0	-0.063	-0.036	46.206	0.011	0.011	0.000	0.000	0.000	0.000
65	A	126	ASP	-1	-0.870	-0.929	47.622	0.004	0.004	0.000	0.000	0.000	0.000
66	A	127	GLY	0	0.008	0.011	46.185	0.004	0.004	0.000	0.000	0.000	0.000
67	A	128	SER	0	-0.087	-0.072	42.005	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	129	ILE	0	-0.008	0.005	35.519	0.013	0.013	0.000	0.000	0.000	0.000
69	A	130	GLU	-1	-0.762	-0.845	37.165	0.184	0.184	0.000	0.000	0.000	0.000
70	A	131	MET	0	-0.038	-0.026	31.435	0.006	0.006	0.000	0.000	0.000	0.000
71	A	132	GLY	0	0.055	0.037	30.190	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	133	PHE	0	-0.038	-0.026	24.064	0.020	0.020	0.000	0.000	0.000	0.000
73	A	134	LEU	0	-0.030	-0.011	27.560	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	135	LEU	0	-0.028	-0.026	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	136	ASP	-1	-0.772	-0.845	24.211	1.145	1.145	0.000	0.000	0.000	0.000
76	A	137	TYR	0	-0.016	-0.032	24.922	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	138	ALA	0	-0.041	-0.032	27.175	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.917	-0.936	30.002	0.700	0.700	0.000	0.000	0.000	0.000
79	A	140	SER	0	-0.037	-0.024	31.966	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	141	VAL	0	0.036	0.011	33.267	0.003	0.003	0.000	0.000	0.000	0.000
81	A	142	PRO	0	-0.006	-0.008	34.235	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	143	THR	0	0.024	0.013	37.331	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	144	ASN	0	-0.034	-0.011	40.510	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	145	THR	0	0.060	0.007	40.341	0.019	0.019	0.000	0.000	0.000	0.000
85	A	146	ARG	1	0.908	0.960	40.214	-0.255	-0.255	0.000	0.000	0.000	0.000
86	A	147	THR	0	-0.022	-0.028	38.282	0.014	0.014	0.000	0.000	0.000	0.000
87	A	148	MET	0	0.027	0.026	33.653	0.040	0.040	0.000	0.000	0.000	0.000
88	A	149	ALA	0	-0.029	-0.002	35.297	0.013	0.013	0.000	0.000	0.000	0.000
89	A	150	SER	0	-0.068	-0.029	35.400	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	151	SER	0	-0.040	-0.017	31.393	0.037	0.037	0.000	0.000	0.000	0.000
91	A	152	THR	0	0.026	0.001	25.546	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	153	SER	0	-0.047	-0.048	26.179	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	154	PHE	0	0.010	0.040	29.274	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	155	THR	0	-0.034	-0.012	32.460	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	156	THR	0	-0.041	-0.033	34.482	0.016	0.016	0.000	0.000	0.000	0.000
96	A	157	SER	0	0.020	0.015	37.868	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	158	ASN	0	0.006	0.006	40.314	0.012	0.012	0.000	0.000	0.000	0.000
98	A	159	VAL	0	0.053	0.024	41.577	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	160	TRP	0	0.004	0.016	41.490	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	161	GLY	0	-0.010	0.010	40.939	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	162	GLY	0	0.064	0.012	36.856	0.014	0.014	0.000	0.000	0.000	0.000
102	A	163	GLY	0	-0.019	-0.003	35.639	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	164	ASP	-1	-0.814	-0.894	35.600	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	165	GLY	0	0.010	-0.012	31.929	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	166	SER	0	-0.038	-0.033	30.926	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	167	SER	0	0.018	0.008	30.787	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	168	LEU	0	-0.027	-0.015	27.169	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	169	LEU	0	0.003	0.009	25.727	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	170	HIS	0	-0.003	0.011	25.213	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	171	THR	0	-0.012	0.010	24.900	-0.133	-0.133	0.000	0.000	0.000	0.000
111	A	172	SER	0	0.010	-0.007	20.352	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	173	MET	0	-0.034	-0.009	22.629	0.009	0.009	0.000	0.000	0.000	0.000
113	A	174	LYS	1	0.991	0.985	23.827	0.382	0.382	0.000	0.000	0.000	0.000
114	A	175	SER	0	0.045	0.030	26.857	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	176	MET	0	0.000	-0.004	29.852	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	177	GLY	0	0.001	0.011	33.273	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	178	ASN	0	-0.035	-0.041	36.901	0.023	0.023	0.000	0.000	0.000	0.000
118	A	179	ALA	0	-0.017	0.004	32.325	0.016	0.016	0.000	0.000	0.000	0.000
119	A	180	VAL	0	0.054	0.033	34.008	0.021	0.021	0.000	0.000	0.000	0.000
120	A	181	THR	0	-0.087	-0.061	28.549	0.003	0.003	0.000	0.000	0.000	0.000
121	A	182	SER	0	0.035	0.005	28.883	0.043	0.043	0.000	0.000	0.000	0.000
122	A	183	ALA	0	-0.016	-0.016	23.855	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	184	LEU	0	0.035	0.040	19.828	0.026	0.026	0.000	0.000	0.000	0.000
124	A	185	PRO	0	0.028	0.016	21.172	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	186	CYS	0	-0.055	-0.024	16.160	0.135	0.135	0.000	0.000	0.000	0.000
126	A	187	ASP	-1	-0.942	-0.970	15.876	1.067	1.067	0.000	0.000	0.000	0.000
127	A	188	GLU	-1	-0.848	-0.905	16.753	1.652	1.652	0.000	0.000	0.000	0.000
128	A	189	PHE	0	0.044	0.002	14.213	0.405	0.405	0.000	0.000	0.000	0.000
129	A	190	SER	0	-0.130	-0.076	12.591	0.743	0.743	0.000	0.000	0.000	0.000
130	A	191	ASN	0	0.002	-0.004	10.878	0.760	0.760	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.891	0.973	10.740	-2.353	-2.353	0.000	0.000	0.000	0.000
133	A	194	PHE	0	0.053	0.038	10.410	-0.230	-0.230	0.000	0.000	0.000	0.000
134	A	195	LYS	1	0.954	0.965	12.023	-4.025	-4.025	0.000	0.000	0.000	0.000
135	A	196	LEU	0	-0.048	-0.020	12.367	-0.382	-0.382	0.000	0.000	0.000	0.000
136	A	197	SER	0	0.021	0.020	15.343	0.054	0.054	0.000	0.000	0.000	0.000
137	A	198	TRP	0	-0.063	-0.053	16.725	-0.321	-0.321	0.000	0.000	0.000	0.000
138	A	199	SER	0	-0.015	0.010	22.056	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	200	THR	0	-0.042	-0.022	24.317	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	201	PRO	0	-0.005	-0.005	25.172	0.011	0.011	0.000	0.000	0.000	0.000
141	A	202	GLU	-1	-0.922	-0.950	27.329	0.702	0.702	0.000	0.000	0.000	0.000
142	A	203	GLU	-1	-0.911	-0.962	30.482	0.574	0.574	0.000	0.000	0.000	0.000
143	A	204	SER	0	-0.080	-0.038	33.605	0.000	0.000	0.000	0.000	0.000	0.000
144	A	205	GLU	-1	-0.806	-0.856	25.979	1.290	1.290	0.000	0.000	0.000	0.000
145	A	206	ASN	0	-0.020	-0.017	29.577	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	207	ALA	0	0.094	0.040	28.275	0.087	0.087	0.000	0.000	0.000	0.000
147	A	208	HIS	0	0.036	0.009	26.754	0.119	0.119	0.000	0.000	0.000	0.000
148	A	209	LEU	0	-0.054	-0.021	23.268	0.142	0.142	0.000	0.000	0.000	0.000
149	A	210	THR	0	0.001	-0.022	23.141	0.144	0.144	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.858	-0.926	22.545	1.566	1.566	0.000	0.000	0.000	0.000
151	A	212	THR	0	-0.109	-0.058	19.600	0.244	0.244	0.000	0.000	0.000	0.000
152	A	213	TYR	0	-0.148	-0.107	17.648	0.459	0.459	0.000	0.000	0.000	0.000
153	A	214	VAL	0	-0.018	-0.002	18.378	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	215	PRO	0	-0.091	-0.041	16.619	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	216	ALA	0	0.074	0.033	19.267	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.812	0.902	22.881	-0.780	-0.780	0.000	0.000	0.000	0.000
157	A	218	PHE	0	0.008	-0.012	26.025	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	219	VAL	0	0.018	0.004	27.642	0.002	0.002	0.000	0.000	0.000	0.000
159	A	220	VAL	0	0.012	0.000	31.495	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	221	ARG	1	0.888	0.932	34.283	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	222	SER	0	-0.011	-0.016	38.112	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	223	ASP	-1	-0.825	-0.888	41.528	0.106	0.106	0.000	0.000	0.000	0.000
163	A	224	PHE	0	-0.020	-0.001	43.904	0.007	0.007	0.000	0.000	0.000	0.000
164	A	225	PRO	0	-0.003	0.005	46.009	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	226	VAL	0	-0.020	0.000	46.200	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	227	VAL	0	-0.001	-0.005	48.920	0.008	0.008	0.000	0.000	0.000	0.000
167	A	228	THR	0	-0.048	-0.035	49.936	0.000	0.000	0.000	0.000	0.000	0.000
168	A	229	ALA	0	0.022	0.019	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	230	ASP	-1	-0.788	-0.871	44.606	0.014	0.014	0.000	0.000	0.000	0.000
170	A	231	GLN	0	-0.034	-0.030	38.711	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	232	PRO	0	0.010	0.016	40.936	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	233	GLY	0	0.078	0.029	38.315	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	234	HIS	0	-0.038	-0.003	33.693	0.041	0.041	0.000	0.000	0.000	0.000
174	A	235	LEU	0	0.011	0.016	30.837	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	236	TRP	0	0.014	-0.004	28.330	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	237	LEU	0	0.014	0.022	21.721	0.017	0.017	0.000	0.000	0.000	0.000
177	A	238	ARG	1	0.749	0.857	22.426	0.429	0.429	0.000	0.000	0.000	0.000
178	A	239	SER	0	-0.008	-0.003	18.729	0.050	0.050	0.000	0.000	0.000	0.000
179	A	240	ARG	1	0.851	0.899	10.940	2.002	2.002	0.000	0.000	0.000	0.000
180	A	241	ILE	0	0.023	0.011	12.723	0.398	0.398	0.000	0.000	0.000	0.000
181	A	242	LEU	0	-0.049	-0.015	7.137	-0.756	-0.756	0.000	0.000	0.000	0.000
182	A	243	LEU	0	0.017	0.015	8.264	1.450	1.450	0.000	0.000	0.000	0.000
184	A	245	GLY	0	0.008	0.014	5.650	0.409	0.409	0.000	0.000	0.000	0.000
185	A	246	SER	0	0.018	0.010	7.068	-1.203	-1.203	0.000	0.000	0.000	0.000
186	A	247	VAL	0	-0.006	0.000	10.144	0.658	0.658	0.000	0.000	0.000	0.000
187	A	248	SER	0	0.032	0.021	13.721	-0.535	-0.535	0.000	0.000	0.000	0.000
188	A	249	PRO	0	0.065	0.018	16.786	0.203	0.203	0.000	0.000	0.000	0.000
189	A	250	SER	0	-0.025	-0.013	18.944	0.077	0.077	0.000	0.000	0.000	0.000
190	A	251	THR	0	-0.037	-0.019	17.937	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	252	ASN	0	-0.058	-0.024	15.086	0.357	0.357	0.000	0.000	0.000	0.000
192	A	253	LEU	-1	-0.779	-0.876	18.291	1.301	1.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:ASP)