FMO DATABASE

FMODB ID: KV2M3

Calculation Name: 2CDN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate

Ligand 3-letter code: ADP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CDN

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKF5

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2006173.861816
FMO2-HF: Nuclear repulsion	1934080.953292
FMO2-HF: Total energy	-72092.908524
FMO2-MP2: Total energy	-72304.804373

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
-76.977	-72.841	-0.019	-1.987	-2.13	-0.012

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.901

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	0.065	0.057	3.587	3.940	7.931	-0.018	-1.981	-1.992	-0.012
186	A	181	LYS	0	-0.094	-0.056	4.187	5.680	5.825	-0.001	-0.006	-0.138	0.000
4	A	-1	SER	0	-0.057	-0.050	5.538	-2.592	-2.592	0.000	0.000	0.000	0.000
5	A	0	HIS	0	0.018	0.031	8.710	1.015	1.015	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.028	-0.005	8.286	0.558	0.558	0.000	0.000	0.000	0.000
7	A	2	ARG	1	0.921	0.979	12.171	19.472	19.472	0.000	0.000	0.000	0.000
8	A	3	VAL	0	0.001	-0.006	13.624	-0.339	-0.339	0.000	0.000	0.000	0.000
9	A	4	LEU	0	0.027	0.022	16.301	0.862	0.862	0.000	0.000	0.000	0.000
10	A	5	LEU	0	-0.046	-0.016	18.101	-0.445	-0.445	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.055	0.027	21.269	0.715	0.715	0.000	0.000	0.000	0.000
12	A	7	GLY	0	0.067	0.020	23.788	-0.292	-0.292	0.000	0.000	0.000	0.000
13	A	8	PRO	0	0.028	0.041	26.503	0.114	0.114	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.024	-0.022	29.166	-0.368	-0.368	0.000	0.000	0.000	0.000
15	A	10	GLY	0	0.078	0.027	30.362	0.161	0.161	0.000	0.000	0.000	0.000
16	A	11	ALA	0	-0.014	-0.010	26.291	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	12	GLY	0	0.042	0.010	24.885	-0.310	-0.310	0.000	0.000	0.000	0.000
18	A	13	LYS	1	0.816	0.913	22.786	11.013	11.013	0.000	0.000	0.000	0.000
19	A	14	GLY	0	0.102	0.052	22.473	-0.459	-0.459	0.000	0.000	0.000	0.000
20	A	15	THR	0	-0.039	-0.024	23.461	-0.141	-0.141	0.000	0.000	0.000	0.000
21	A	16	GLN	0	0.006	-0.017	18.807	-0.739	-0.739	0.000	0.000	0.000	0.000
22	A	17	ALA	0	0.018	0.017	18.659	-0.777	-0.777	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.008	0.006	19.105	-0.513	-0.513	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.847	0.932	17.778	13.973	13.973	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.020	-0.022	13.603	-0.905	-0.905	0.000	0.000	0.000	0.000
26	A	21	ALA	0	0.025	0.016	14.462	-1.138	-1.138	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.921	-0.952	15.915	-16.163	-16.163	0.000	0.000	0.000	0.000
28	A	23	LYS	1	0.856	0.935	10.616	20.674	20.674	0.000	0.000	0.000	0.000
29	A	24	LEU	0	-0.025	-0.027	9.518	-2.322	-2.322	0.000	0.000	0.000	0.000
30	A	25	GLY	0	0.014	0.031	11.905	-1.155	-1.155	0.000	0.000	0.000	0.000
31	A	26	ILE	0	-0.058	-0.011	13.361	0.217	0.217	0.000	0.000	0.000	0.000
32	A	27	PRO	0	0.020	0.023	16.444	0.331	0.331	0.000	0.000	0.000	0.000
33	A	28	GLN	0	-0.029	-0.017	19.449	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	29	ILE	0	0.009	0.002	21.253	0.590	0.590	0.000	0.000	0.000	0.000
35	A	30	SER	0	-0.011	-0.010	24.377	0.093	0.093	0.000	0.000	0.000	0.000
36	A	31	THR	0	0.064	0.023	26.959	0.320	0.320	0.000	0.000	0.000	0.000
37	A	32	GLY	0	-0.003	-0.001	29.936	0.342	0.342	0.000	0.000	0.000	0.000
38	A	33	GLU	-1	-0.818	-0.904	29.704	-9.109	-9.109	0.000	0.000	0.000	0.000
39	A	34	LEU	0	0.028	0.019	28.794	0.243	0.243	0.000	0.000	0.000	0.000
40	A	35	PHE	0	0.057	0.015	32.499	0.272	0.272	0.000	0.000	0.000	0.000
41	A	36	ARG	1	0.850	0.917	31.278	9.525	9.525	0.000	0.000	0.000	0.000
42	A	37	ARG	1	0.840	0.908	32.540	9.172	9.172	0.000	0.000	0.000	0.000
43	A	38	ASN	0	0.037	0.020	35.789	0.375	0.375	0.000	0.000	0.000	0.000
44	A	39	ILE	0	-0.043	-0.009	38.583	0.237	0.237	0.000	0.000	0.000	0.000
45	A	40	GLU	-1	-0.937	-0.948	37.638	-8.020	-8.020	0.000	0.000	0.000	0.000
46	A	41	GLU	-1	-0.941	-0.967	38.644	-7.702	-7.702	0.000	0.000	0.000	0.000
47	A	42	GLY	0	-0.042	-0.007	41.599	0.136	0.136	0.000	0.000	0.000	0.000
48	A	43	THR	0	-0.018	-0.029	40.192	0.191	0.191	0.000	0.000	0.000	0.000
49	A	44	LYS	1	0.950	0.953	43.254	6.666	6.666	0.000	0.000	0.000	0.000
50	A	45	LEU	0	0.060	0.042	37.056	0.082	0.082	0.000	0.000	0.000	0.000
51	A	46	GLY	0	0.048	0.024	40.626	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	47	VAL	0	-0.045	-0.032	41.525	0.048	0.048	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.892	-0.931	42.879	-6.942	-6.942	0.000	0.000	0.000	0.000
54	A	49	ALA	0	0.027	0.004	38.956	0.008	0.008	0.000	0.000	0.000	0.000
55	A	50	LYS	1	0.858	0.898	41.005	6.995	6.995	0.000	0.000	0.000	0.000
56	A	51	ARG	1	0.844	0.915	42.779	6.847	6.847	0.000	0.000	0.000	0.000
57	A	52	TYR	0	0.038	0.024	40.330	0.111	0.111	0.000	0.000	0.000	0.000
58	A	53	LEU	0	-0.027	-0.025	36.137	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	54	ASP	-1	-0.874	-0.913	39.791	-7.199	-7.199	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.013	0.017	42.834	0.069	0.069	0.000	0.000	0.000	0.000
61	A	56	GLY	0	-0.040	-0.026	38.939	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	57	ASP	-1	-0.890	-0.923	38.520	-7.569	-7.569	0.000	0.000	0.000	0.000
63	A	58	LEU	0	-0.056	-0.037	34.112	-0.229	-0.229	0.000	0.000	0.000	0.000
64	A	59	VAL	0	-0.010	-0.001	36.733	0.247	0.247	0.000	0.000	0.000	0.000
65	A	60	PRO	0	0.010	0.012	37.199	-0.186	-0.186	0.000	0.000	0.000	0.000
66	A	61	SER	0	0.026	-0.009	34.525	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	62	ASP	-1	-0.906	-0.943	35.155	-8.149	-8.149	0.000	0.000	0.000	0.000
68	A	63	LEU	0	0.021	0.003	36.410	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	64	THR	0	-0.076	-0.048	31.856	-0.182	-0.182	0.000	0.000	0.000	0.000
70	A	65	ASN	0	0.008	-0.002	31.439	-0.571	-0.571	0.000	0.000	0.000	0.000
71	A	66	GLU	-1	-0.943	-0.959	31.670	-9.015	-9.015	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.039	0.025	32.355	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	68	VAL	0	-0.050	-0.036	26.899	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	69	ASP	-1	-0.740	-0.844	28.188	-10.902	-10.902	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.896	-0.948	29.283	-9.711	-9.711	0.000	0.000	0.000	0.000
76	A	71	ARG	1	0.746	0.835	24.568	11.738	11.738	0.000	0.000	0.000	0.000
77	A	72	LEU	0	-0.022	-0.016	22.995	-0.453	-0.453	0.000	0.000	0.000	0.000
78	A	73	ASN	0	-0.052	-0.007	25.832	-0.529	-0.529	0.000	0.000	0.000	0.000
79	A	74	ASN	0	-0.002	0.003	26.394	0.020	0.020	0.000	0.000	0.000	0.000
80	A	75	PRO	0	0.021	-0.007	24.206	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.798	-0.858	21.963	-13.355	-13.355	0.000	0.000	0.000	0.000
82	A	77	ALA	0	0.021	0.013	20.243	-0.782	-0.782	0.000	0.000	0.000	0.000
83	A	78	ALA	0	-0.013	0.006	19.930	-0.505	-0.505	0.000	0.000	0.000	0.000
84	A	79	ASN	0	-0.048	-0.035	14.968	-0.294	-0.294	0.000	0.000	0.000	0.000
85	A	80	GLY	0	0.013	0.007	14.709	-1.579	-1.579	0.000	0.000	0.000	0.000
86	A	81	PHE	0	0.033	-0.001	16.315	0.826	0.826	0.000	0.000	0.000	0.000
87	A	82	ILE	0	-0.022	-0.003	15.458	-0.708	-0.708	0.000	0.000	0.000	0.000
88	A	83	LEU	0	0.015	0.015	18.601	0.688	0.688	0.000	0.000	0.000	0.000
89	A	84	ASP	-1	-0.885	-0.955	22.022	-11.814	-11.814	0.000	0.000	0.000	0.000
90	A	85	GLY	0	-0.021	-0.027	24.255	0.489	0.489	0.000	0.000	0.000	0.000
91	A	86	TYR	0	0.000	-0.008	25.591	0.427	0.427	0.000	0.000	0.000	0.000
92	A	87	PRO	0	0.060	0.038	24.138	-0.493	-0.493	0.000	0.000	0.000	0.000
93	A	88	ARG	1	0.876	0.913	27.184	9.959	9.959	0.000	0.000	0.000	0.000
94	A	89	SER	0	0.088	0.065	29.995	0.124	0.124	0.000	0.000	0.000	0.000
95	A	90	VAL	0	0.037	-0.002	29.761	-0.259	-0.259	0.000	0.000	0.000	0.000
96	A	91	GLU	-1	-0.870	-0.899	30.580	-9.369	-9.369	0.000	0.000	0.000	0.000
97	A	92	GLN	0	0.072	0.029	29.774	-0.498	-0.498	0.000	0.000	0.000	0.000
98	A	93	ALA	0	0.009	-0.003	26.113	-0.299	-0.299	0.000	0.000	0.000	0.000
99	A	94	LYS	1	0.884	0.966	26.353	9.324	9.324	0.000	0.000	0.000	0.000
100	A	95	ALA	0	0.084	0.047	28.437	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	96	LEU	0	0.000	-0.009	22.754	-0.168	-0.168	0.000	0.000	0.000	0.000
102	A	97	HIS	0	-0.004	0.011	23.209	-0.688	-0.688	0.000	0.000	0.000	0.000
103	A	98	GLU	-1	-0.915	-0.957	25.112	-10.147	-10.147	0.000	0.000	0.000	0.000
104	A	99	MET	0	-0.089	-0.025	26.217	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	100	LEU	0	-0.039	-0.009	20.265	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	101	GLU	-1	-0.864	-0.929	23.090	-11.972	-11.972	0.000	0.000	0.000	0.000
107	A	102	ARG	1	0.798	0.862	24.758	10.373	10.373	0.000	0.000	0.000	0.000
108	A	103	ARG	1	0.704	0.832	23.118	11.888	11.888	0.000	0.000	0.000	0.000
109	A	104	GLY	0	-0.026	0.002	22.236	-0.526	-0.526	0.000	0.000	0.000	0.000
110	A	105	THR	0	-0.099	-0.061	17.183	-1.148	-1.148	0.000	0.000	0.000	0.000
111	A	106	ASP	-1	-0.793	-0.899	17.858	-14.226	-14.226	0.000	0.000	0.000	0.000
112	A	107	ILE	0	-0.088	-0.054	16.986	-0.899	-0.899	0.000	0.000	0.000	0.000
113	A	108	ASP	-1	-0.819	-0.897	11.541	-24.428	-24.428	0.000	0.000	0.000	0.000
114	A	109	ALA	0	-0.024	-0.020	12.333	-0.772	-0.772	0.000	0.000	0.000	0.000
115	A	110	VAL	0	0.028	0.018	14.432	0.793	0.793	0.000	0.000	0.000	0.000
116	A	111	LEU	0	-0.013	0.001	14.514	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	112	GLU	-1	-0.836	-0.900	18.415	-11.649	-11.649	0.000	0.000	0.000	0.000
118	A	113	PHE	0	-0.082	-0.045	18.834	-0.243	-0.243	0.000	0.000	0.000	0.000
119	A	114	ARG	1	1.002	0.995	23.367	11.713	11.713	0.000	0.000	0.000	0.000
120	A	115	VAL	0	-0.036	-0.027	25.783	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	116	SER	0	-0.027	-0.025	28.736	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	117	GLU	-1	-0.870	-0.950	32.442	-8.201	-8.201	0.000	0.000	0.000	0.000
123	A	118	GLU	-1	-0.814	-0.902	35.240	-8.665	-8.665	0.000	0.000	0.000	0.000
124	A	119	VAL	0	0.016	0.006	30.479	0.026	0.026	0.000	0.000	0.000	0.000
125	A	120	LEU	0	-0.053	-0.025	29.905	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	121	LEU	0	-0.013	-0.011	33.345	0.089	0.089	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.930	-0.952	33.624	-8.775	-8.775	0.000	0.000	0.000	0.000
128	A	123	ARG	1	0.830	0.914	26.775	10.737	10.737	0.000	0.000	0.000	0.000
129	A	124	LEU	0	-0.071	-0.036	33.381	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	125	LYS	1	0.870	0.937	35.607	7.738	7.738	0.000	0.000	0.000	0.000
131	A	126	GLY	0	-0.006	0.009	36.246	0.152	0.152	0.000	0.000	0.000	0.000
132	A	127	ARG	1	0.746	0.853	31.160	9.156	9.156	0.000	0.000	0.000	0.000
133	A	128	GLY	0	0.028	0.021	35.788	0.056	0.056	0.000	0.000	0.000	0.000
134	A	129	ARG	1	0.798	0.863	32.162	9.048	9.048	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.030	0.009	38.365	0.083	0.083	0.000	0.000	0.000	0.000
136	A	131	ASP	-1	-0.697	-0.804	36.459	-8.432	-8.432	0.000	0.000	0.000	0.000
137	A	132	ASP	-1	-0.798	-0.868	36.194	-8.778	-8.778	0.000	0.000	0.000	0.000
138	A	133	THR	0	0.069	0.024	39.122	0.084	0.084	0.000	0.000	0.000	0.000
139	A	134	ASP	-1	-0.841	-0.926	42.058	-7.252	-7.252	0.000	0.000	0.000	0.000
140	A	135	ASP	-1	-0.902	-0.948	42.870	-6.741	-6.741	0.000	0.000	0.000	0.000
141	A	136	VAL	0	0.020	0.016	40.303	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	137	ILE	0	-0.041	-0.023	37.370	-0.251	-0.251	0.000	0.000	0.000	0.000
143	A	138	LEU	0	-0.016	-0.006	38.889	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	139	ASN	0	-0.058	-0.041	40.881	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	140	ARG	1	0.778	0.880	35.246	8.237	8.237	0.000	0.000	0.000	0.000
146	A	141	MET	0	-0.051	-0.019	33.970	-0.409	-0.409	0.000	0.000	0.000	0.000
147	A	142	LYS	1	0.922	0.974	36.190	7.043	7.043	0.000	0.000	0.000	0.000
148	A	143	VAL	0	0.072	0.039	35.060	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	144	TYR	0	0.016	-0.001	27.986	-0.310	-0.310	0.000	0.000	0.000	0.000
150	A	145	ARG	1	0.808	0.868	32.601	7.730	7.730	0.000	0.000	0.000	0.000
151	A	146	ASP	-1	-0.835	-0.897	34.571	-8.074	-8.074	0.000	0.000	0.000	0.000
152	A	147	GLU	-1	-0.926	-0.962	34.043	-8.596	-8.596	0.000	0.000	0.000	0.000
153	A	148	THR	0	-0.065	-0.054	28.390	-0.228	-0.228	0.000	0.000	0.000	0.000
154	A	149	ALA	0	-0.020	0.003	28.975	-0.393	-0.393	0.000	0.000	0.000	0.000
155	A	150	PRO	0	0.009	-0.001	28.896	-0.343	-0.343	0.000	0.000	0.000	0.000
156	A	151	LEU	0	-0.018	-0.011	25.758	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	152	LEU	0	-0.060	-0.024	24.267	-0.533	-0.533	0.000	0.000	0.000	0.000
158	A	153	GLU	-1	-0.862	-0.931	24.367	-11.543	-11.543	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.066	-0.034	24.751	0.154	0.154	0.000	0.000	0.000	0.000
160	A	155	TYR	0	0.041	0.005	20.790	0.008	0.008	0.000	0.000	0.000	0.000
161	A	156	ARG	1	0.916	0.963	20.608	11.022	11.022	0.000	0.000	0.000	0.000
162	A	157	ASP	-1	-0.920	-0.963	19.235	-14.362	-14.362	0.000	0.000	0.000	0.000
163	A	158	GLN	0	-0.048	-0.031	16.159	-0.440	-0.440	0.000	0.000	0.000	0.000
164	A	159	LEU	0	-0.039	0.007	16.540	-0.666	-0.666	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.868	0.931	14.120	18.623	18.623	0.000	0.000	0.000	0.000
166	A	161	THR	0	0.004	-0.013	17.622	0.120	0.120	0.000	0.000	0.000	0.000
167	A	162	VAL	0	-0.043	-0.023	17.488	-0.510	-0.510	0.000	0.000	0.000	0.000
168	A	163	ASP	-1	-0.900	-0.957	20.146	-11.567	-11.567	0.000	0.000	0.000	0.000
169	A	164	ALA	0	0.011	0.004	22.207	-0.385	-0.385	0.000	0.000	0.000	0.000
170	A	165	VAL	0	0.002	0.009	23.774	0.370	0.370	0.000	0.000	0.000	0.000
171	A	166	GLY	0	0.050	0.022	24.466	-0.191	-0.191	0.000	0.000	0.000	0.000
172	A	167	THR	0	-0.009	-0.004	23.599	0.062	0.062	0.000	0.000	0.000	0.000
173	A	168	MET	0	0.028	-0.001	22.968	-0.333	-0.333	0.000	0.000	0.000	0.000
174	A	169	ASP	-1	-0.828	-0.906	19.736	-14.155	-14.155	0.000	0.000	0.000	0.000
175	A	170	GLU	-1	-0.894	-0.939	18.584	-13.320	-13.320	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.023	-0.009	18.728	-0.787	-0.787	0.000	0.000	0.000	0.000
177	A	172	PHE	0	0.012	0.017	14.813	-0.710	-0.710	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.044	0.011	14.316	-1.175	-1.175	0.000	0.000	0.000	0.000
179	A	174	ARG	1	0.782	0.884	14.177	12.300	12.300	0.000	0.000	0.000	0.000
180	A	175	ALA	0	0.044	0.017	15.046	-0.711	-0.711	0.000	0.000	0.000	0.000
181	A	176	LEU	0	-0.019	-0.003	10.312	-0.802	-0.802	0.000	0.000	0.000	0.000
182	A	177	ARG	1	0.959	0.980	10.241	17.270	17.270	0.000	0.000	0.000	0.000
183	A	178	ALA	0	-0.053	-0.015	11.205	-1.089	-1.089	0.000	0.000	0.000	0.000
184	A	179	LEU	0	0.009	0.004	10.016	0.085	0.085	0.000	0.000	0.000	0.000
185	A	180	GLY	0	-0.054	-0.012	6.825	-2.556	-2.556	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)