FMO DATABASE

FMODB ID: V65M1

Calculation Name: 3NQZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NQZ

Chain ID: A

ChEMBL ID:

UniProt ID: A1DRD5

Base Structure: X-ray

Registration Date: 2025-10-12

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1724203.927489
FMO2-HF: Nuclear repulsion	1655763.766558
FMO2-HF: Total energy	-68440.160931
FMO2-MP2: Total energy	-68643.027181

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:25:ALA)

Summations of interaction energy for fragment #1(A:25: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.
-170.214	-159.875	26.285	-17.862	-18.762	-0.193

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.775 / q_NPA : 0.903

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	27	LYS	1	0.893	0.942	3.833	32.148	33.807	-0.020	-0.843	-0.795	-0.001
88	A	112	VAL	0	-0.034	-0.021	2.745	-1.774	-1.453	0.220	-0.104	-0.437	0.000
89	A	113	TYR	0	-0.040	-0.041	4.539	2.375	2.553	-0.001	-0.032	-0.145	0.000
90	A	114	ASN	0	-0.020	-0.023	2.322	-9.725	-7.586	1.955	-1.937	-2.157	-0.019
91	A	115	ILE	0	0.013	0.005	2.298	-20.261	-18.201	4.784	-3.379	-3.465	-0.025
92	A	116	ASP	-1	-0.889	-0.947	3.352	-43.567	-43.794	-0.002	0.346	-0.117	0.000
93	A	117	GLU	-1	-0.867	-0.928	1.923	-101.036	-98.838	6.213	-4.585	-3.826	-0.066
94	A	118	ASP	-1	-0.865	-0.933	1.943	-111.749	-113.353	11.670	-5.128	-4.938	-0.064
95	A	119	LEU	0	-0.079	-0.035	4.324	8.962	9.030	-0.001	-0.027	-0.041	0.000
136	A	160	VAL	0	-0.028	-0.007	3.893	-2.893	-2.700	0.001	-0.030	-0.164	0.000
140	A	164	ASN	0	-0.019	-0.009	4.444	-6.809	-6.614	-0.001	-0.034	-0.160	0.000
141	A	165	LYS	1	0.932	0.983	2.778	36.173	38.447	0.419	-1.489	-1.204	-0.016
142	A	166	ALA	0	-0.020	-0.021	2.607	10.117	10.919	1.042	-0.622	-1.222	-0.002
143	A	167	HIS	1	0.819	0.892	3.903	32.964	33.047	0.006	0.002	-0.091	0.000
4	A	28	LYS	1	0.914	0.970	6.007	33.703	33.703	0.000	0.000	0.000	0.000
5	A	29	TYR	0	0.019	-0.007	9.405	0.690	0.690	0.000	0.000	0.000	0.000
6	A	30	LEU	0	-0.002	-0.011	11.895	0.361	0.361	0.000	0.000	0.000	0.000
7	A	31	ASN	0	-0.062	-0.036	14.570	0.643	0.643	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.021	0.013	15.232	-0.186	-0.186	0.000	0.000	0.000	0.000
9	A	33	GLN	0	-0.007	-0.001	12.723	-1.217	-1.217	0.000	0.000	0.000	0.000
10	A	34	PRO	0	0.041	0.012	16.017	0.814	0.814	0.000	0.000	0.000	0.000
11	A	35	THR	0	0.007	0.008	15.102	0.772	0.772	0.000	0.000	0.000	0.000
12	A	36	ILE	0	0.031	0.020	14.546	0.678	0.678	0.000	0.000	0.000	0.000
13	A	37	ASN	0	-0.008	-0.008	18.659	0.806	0.806	0.000	0.000	0.000	0.000
14	A	38	ASN	0	0.012	-0.001	21.172	0.919	0.919	0.000	0.000	0.000	0.000
15	A	39	MET	0	-0.018	0.006	19.199	0.643	0.643	0.000	0.000	0.000	0.000
16	A	40	VAL	0	-0.018	-0.015	22.283	0.533	0.533	0.000	0.000	0.000	0.000
17	A	41	GLN	0	-0.059	-0.026	24.709	0.269	0.269	0.000	0.000	0.000	0.000
18	A	42	SER	0	-0.009	-0.001	25.527	0.441	0.441	0.000	0.000	0.000	0.000
19	A	43	ASN	0	0.025	0.010	26.641	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	44	SER	0	-0.001	0.003	28.151	0.153	0.153	0.000	0.000	0.000	0.000
21	A	45	ALA	0	0.002	0.000	28.722	0.302	0.302	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.031	-0.024	29.476	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	47	LEU	0	-0.002	0.004	24.143	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	48	LEU	0	-0.028	-0.017	22.557	-0.456	-0.456	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.017	0.003	24.533	0.063	0.063	0.000	0.000	0.000	0.000
26	A	50	VAL	0	0.009	0.009	20.857	0.131	0.131	0.000	0.000	0.000	0.000
27	A	51	SER	0	0.028	0.008	19.468	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	52	PRO	0	0.026	-0.001	17.287	-0.511	-0.511	0.000	0.000	0.000	0.000
29	A	53	ASN	0	0.048	0.006	14.153	-0.892	-0.892	0.000	0.000	0.000	0.000
30	A	54	GLN	0	0.006	0.006	14.458	-0.686	-0.686	0.000	0.000	0.000	0.000
31	A	55	LEU	0	-0.054	-0.012	16.963	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	56	ILE	0	0.004	-0.008	12.011	0.045	0.045	0.000	0.000	0.000	0.000
33	A	57	GLY	0	0.028	0.043	12.581	-1.414	-1.414	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.051	-0.024	8.310	-2.069	-2.069	0.000	0.000	0.000	0.000
35	A	59	SER	0	0.018	0.013	8.352	1.850	1.850	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.059	0.009	10.915	0.169	0.169	0.000	0.000	0.000	0.000
37	A	61	GLY	0	0.036	0.031	11.925	-1.344	-1.344	0.000	0.000	0.000	0.000
38	A	62	ASN	0	-0.019	-0.015	7.984	-1.482	-1.482	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.918	-0.943	11.427	-15.612	-15.612	0.000	0.000	0.000	0.000
40	A	64	LEU	0	-0.023	-0.013	12.728	-0.862	-0.862	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.030	0.023	15.564	1.020	1.020	0.000	0.000	0.000	0.000
42	A	66	VAL	0	-0.022	-0.014	18.314	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	67	LEU	0	-0.023	-0.008	17.770	0.269	0.269	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.873	0.927	21.586	10.858	10.858	0.000	0.000	0.000	0.000
45	A	69	GLU	-1	-0.795	-0.863	23.739	-10.989	-10.989	0.000	0.000	0.000	0.000
46	A	70	PHE	0	-0.018	-0.019	25.067	0.316	0.316	0.000	0.000	0.000	0.000
47	A	71	THR	0	0.044	0.028	28.858	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.007	0.004	30.189	0.156	0.156	0.000	0.000	0.000	0.000
49	A	73	ASN	0	-0.005	-0.015	32.881	0.033	0.033	0.000	0.000	0.000	0.000
50	A	74	ASN	0	-0.007	-0.018	31.431	0.208	0.208	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.028	0.023	34.604	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.847	-0.904	29.012	-10.634	-10.634	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.014	0.003	27.217	0.206	0.206	0.000	0.000	0.000	0.000
54	A	78	THR	0	-0.017	-0.016	23.399	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	79	ARG	1	0.837	0.889	22.032	11.817	11.817	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.936	0.969	18.788	13.585	13.585	0.000	0.000	0.000	0.000
57	A	81	TYR	0	0.018	-0.016	16.211	0.675	0.675	0.000	0.000	0.000	0.000
58	A	82	GLN	0	-0.053	-0.034	12.774	0.341	0.341	0.000	0.000	0.000	0.000
59	A	83	GLN	0	0.030	0.014	6.937	1.087	1.087	0.000	0.000	0.000	0.000
60	A	84	THR	0	-0.056	-0.017	11.674	0.163	0.163	0.000	0.000	0.000	0.000
61	A	85	TYR	0	0.084	0.024	8.322	-0.748	-0.748	0.000	0.000	0.000	0.000
62	A	86	GLN	0	0.024	0.000	10.333	1.675	1.675	0.000	0.000	0.000	0.000
63	A	87	GLY	0	0.010	0.018	13.093	0.974	0.974	0.000	0.000	0.000	0.000
64	A	88	ILE	0	-0.018	0.009	11.943	0.988	0.988	0.000	0.000	0.000	0.000
65	A	89	PRO	0	-0.040	-0.019	11.781	-1.272	-1.272	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.034	0.009	6.894	-0.558	-0.558	0.000	0.000	0.000	0.000
67	A	91	ILE	0	-0.048	-0.025	9.741	1.477	1.477	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.036	0.012	10.256	-1.638	-1.638	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.823	-0.909	11.253	-20.851	-20.851	0.000	0.000	0.000	0.000
70	A	94	THR	0	-0.071	-0.017	13.038	0.964	0.964	0.000	0.000	0.000	0.000
71	A	95	VAL	0	0.065	0.049	12.426	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	96	SER	0	-0.040	-0.022	14.943	1.166	1.166	0.000	0.000	0.000	0.000
73	A	97	LEU	0	0.017	0.014	16.974	-0.344	-0.344	0.000	0.000	0.000	0.000
74	A	98	THR	0	-0.004	0.009	20.404	0.602	0.602	0.000	0.000	0.000	0.000
75	A	99	PHE	0	0.011	0.012	21.547	-0.298	-0.298	0.000	0.000	0.000	0.000
76	A	100	ASN	0	0.005	-0.005	26.432	0.373	0.373	0.000	0.000	0.000	0.000
77	A	101	ASN	0	0.025	0.012	30.132	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	102	GLY	0	0.032	0.020	28.027	0.051	0.051	0.000	0.000	0.000	0.000
79	A	103	MET	0	0.011	0.026	26.731	-0.385	-0.385	0.000	0.000	0.000	0.000
80	A	104	LEU	0	-0.027	-0.014	19.963	0.117	0.117	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.924	0.958	24.299	10.523	10.523	0.000	0.000	0.000	0.000
82	A	106	LYS	1	0.845	0.897	22.856	11.012	11.012	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.039	0.033	17.294	0.033	0.033	0.000	0.000	0.000	0.000
84	A	108	HIS	0	0.021	-0.006	17.979	-0.282	-0.282	0.000	0.000	0.000	0.000
85	A	109	GLY	0	0.039	0.034	15.585	-0.277	-0.277	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.020	-0.015	10.165	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	111	ALA	0	0.004	0.012	9.079	1.207	1.207	0.000	0.000	0.000	0.000
96	A	120	SER	0	0.008	0.004	6.802	2.246	2.246	0.000	0.000	0.000	0.000
97	A	121	ASP	0	-0.033	-0.029	9.873	2.188	2.188	0.000	0.000	0.000	0.000
98	A	122	VAL	0	-0.015	-0.006	10.226	-1.386	-1.386	0.000	0.000	0.000	0.000
99	A	123	SER	-1	-0.817	-0.903	12.049	-16.354	-16.354	0.000	0.000	0.000	0.000
100	A	124	ALA	0	-0.071	-0.033	14.213	-1.126	-1.126	0.000	0.000	0.000	0.000
101	A	125	LYS	1	0.886	0.945	15.388	19.736	19.736	0.000	0.000	0.000	0.000
102	A	126	LEU	0	-0.024	0.016	18.128	1.103	1.103	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.071	0.039	19.334	-0.303	-0.303	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.932	0.960	20.657	12.969	12.969	0.000	0.000	0.000	0.000
105	A	129	LYS	1	0.951	0.974	21.575	10.361	10.361	0.000	0.000	0.000	0.000
106	A	130	ASP	-1	-0.833	-0.915	23.708	-12.155	-12.155	0.000	0.000	0.000	0.000
107	A	131	ALA	0	0.068	0.036	19.387	0.065	0.065	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.007	0.006	21.469	0.020	0.020	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.016	-0.004	23.477	0.333	0.333	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.831	0.927	22.119	13.309	13.309	0.000	0.000	0.000	0.000
111	A	135	GLY	0	0.088	0.040	21.556	0.168	0.168	0.000	0.000	0.000	0.000
112	A	136	SER	0	-0.073	-0.062	22.294	0.167	0.167	0.000	0.000	0.000	0.000
113	A	137	LYS	1	0.861	0.931	25.434	11.502	11.502	0.000	0.000	0.000	0.000
114	A	138	THR	0	0.011	0.010	24.126	0.191	0.191	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.054	0.025	25.997	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	140	ILE	0	0.027	0.002	24.489	0.434	0.434	0.000	0.000	0.000	0.000
117	A	141	ALA	0	0.031	0.041	24.864	0.312	0.312	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.025	0.018	26.946	0.316	0.316	0.000	0.000	0.000	0.000
119	A	143	LYS	1	0.929	0.954	29.584	9.663	9.663	0.000	0.000	0.000	0.000
120	A	144	SER	0	0.042	0.024	29.250	0.240	0.240	0.000	0.000	0.000	0.000
121	A	145	VAL	0	-0.012	-0.003	30.460	0.085	0.085	0.000	0.000	0.000	0.000
122	A	146	GLY	0	-0.011	0.002	32.610	0.206	0.206	0.000	0.000	0.000	0.000
123	A	147	LEU	0	0.001	0.011	33.744	0.235	0.235	0.000	0.000	0.000	0.000
124	A	148	LYS	1	0.888	0.946	34.396	8.322	8.322	0.000	0.000	0.000	0.000
125	A	149	LYS	1	0.860	0.952	29.393	9.771	9.771	0.000	0.000	0.000	0.000
126	A	150	HIS	0	0.015	-0.003	32.073	0.271	0.271	0.000	0.000	0.000	0.000
127	A	151	ASN	0	0.003	-0.005	28.845	-0.397	-0.397	0.000	0.000	0.000	0.000
128	A	152	GLU	-1	-0.898	-0.952	27.614	-10.317	-10.317	0.000	0.000	0.000	0.000
129	A	153	GLN	0	-0.036	-0.014	23.852	0.228	0.228	0.000	0.000	0.000	0.000
130	A	154	SER	0	0.059	0.023	21.201	-0.289	-0.289	0.000	0.000	0.000	0.000
131	A	155	ARG	1	0.784	0.880	16.607	17.006	17.006	0.000	0.000	0.000	0.000
132	A	156	LEU	0	0.046	0.032	14.365	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	157	ALA	0	-0.017	-0.021	12.885	0.601	0.601	0.000	0.000	0.000	0.000
134	A	158	ILE	0	0.040	0.024	6.450	-0.559	-0.559	0.000	0.000	0.000	0.000
135	A	159	TRP	0	0.028	0.006	8.365	0.530	0.530	0.000	0.000	0.000	0.000
137	A	161	ASP	-1	-0.790	-0.873	6.086	-34.201	-34.201	0.000	0.000	0.000	0.000
138	A	162	ASP	-1	-0.914	-0.964	7.316	-27.367	-27.367	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.032	-0.015	8.137	-0.405	-0.405	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.019	0.022	7.714	0.494	0.494	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.021	-0.023	10.128	0.897	0.897	0.000	0.000	0.000	0.000
146	A	170	TYR	0	-0.044	-0.043	12.969	0.831	0.831	0.000	0.000	0.000	0.000
147	A	171	GLU	-1	-0.751	-0.819	15.663	-17.054	-17.054	0.000	0.000	0.000	0.000
148	A	172	VAL	0	-0.038	-0.044	17.183	0.879	0.879	0.000	0.000	0.000	0.000
149	A	173	SER	0	-0.031	-0.028	20.833	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	174	TYR	0	-0.004	-0.009	23.561	0.112	0.112	0.000	0.000	0.000	0.000
151	A	175	VAL	0	0.002	0.005	27.408	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	176	THR	0	-0.032	-0.024	30.451	0.227	0.227	0.000	0.000	0.000	0.000
153	A	177	TYR	0	0.060	0.012	33.221	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	178	GLY	0	0.017	0.017	36.592	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	179	LYS	1	0.958	0.959	39.351	7.243	7.243	0.000	0.000	0.000	0.000
156	A	180	SER	0	-0.016	-0.011	35.058	0.073	0.073	0.000	0.000	0.000	0.000
157	A	181	PRO	0	-0.021	0.014	34.283	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	182	SER	0	0.025	0.024	29.519	-0.201	-0.201	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.907	0.946	25.975	11.556	11.556	0.000	0.000	0.000	0.000
160	A	184	PRO	0	0.014	0.019	24.869	-0.410	-0.410	0.000	0.000	0.000	0.000
161	A	185	TYR	0	-0.033	-0.029	16.146	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	186	LEU	0	-0.030	-0.022	18.944	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	187	ILE	0	-0.007	0.005	12.180	0.019	0.019	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.016	-0.010	15.599	0.159	0.159	0.000	0.000	0.000	0.000
165	A	189	ASP	-1	-0.713	-0.854	12.226	-24.222	-24.222	0.000	0.000	0.000	0.000
166	A	190	ALA	0	-0.036	-0.026	13.573	1.464	1.464	0.000	0.000	0.000	0.000
167	A	191	ASN	0	0.010	-0.011	11.901	2.249	2.249	0.000	0.000	0.000	0.000
168	A	192	THR	0	-0.037	-0.057	15.528	0.934	0.934	0.000	0.000	0.000	0.000
169	A	193	GLY	0	-0.006	-0.012	17.324	1.084	1.084	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.903	-0.903	15.772	-18.402	-18.402	0.000	0.000	0.000	0.000
171	A	195	VAL	0	-0.026	-0.029	16.773	-0.595	-0.595	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.007	0.009	10.792	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	197	LEU	0	0.022	0.012	14.442	-0.198	-0.198	0.000	0.000	0.000	0.000
174	A	198	SER	0	-0.035	-0.023	16.201	0.526	0.526	0.000	0.000	0.000	0.000
175	A	199	TYR	0	0.006	0.011	17.923	0.301	0.301	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.785	-0.909	22.384	-10.638	-10.638	0.000	0.000	0.000	0.000
177	A	201	ASN	0	0.003	0.005	22.813	0.008	0.008	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.063	-0.036	25.163	0.154	0.154	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.104	-0.054	24.718	0.238	0.238	0.000	0.000	0.000	0.000
180	A	204	HIS	-1	-0.902	-0.935	29.268	-9.025	-9.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)