FMO DATABASE

FMODB ID: GRLK1

Calculation Name: 2PD4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | diclosan

Ligand 3-letter code: NAD | DCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PD4

Chain ID: A

ChEMBL ID:

UniProt ID: O24990

Base Structure: X-ray

Registration Date: 2025-10-04

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3588873.26071
FMO2-HF: Nuclear repulsion	3484522.754388
FMO2-HF: Total energy	-104350.506321
FMO2-MP2: Total energy	-104656.111623

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-7.826	-0.20500000000003	9.788	-9.272	-8.136	-0.107

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.892

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	4	LEU	0	0.038	0.022	3.517	11.846	13.540	-0.008	-0.778	-0.907	-0.004
4	A	5	LYS	1	0.947	0.986	2.765	59.855	60.755	0.196	-0.355	-0.741	-0.002
5	A	6	GLY	0	-0.016	0.000	4.156	6.022	6.157	0.000	-0.040	-0.094	0.000
30	A	31	GLN	0	-0.004	0.004	2.238	-30.400	-29.096	5.194	-3.504	-2.994	-0.027
31	A	32	GLY	0	-0.028	-0.026	2.077	-42.225	-38.702	4.407	-4.561	-3.369	-0.074
32	A	33	ALA	0	-0.004	0.008	3.970	4.490	4.555	-0.001	-0.034	-0.031	0.000
6	A	7	LYS	1	0.827	0.929	7.192	33.375	33.375	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.912	0.947	9.170	19.593	19.593	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.038	0.022	12.131	1.076	1.076	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.010	-0.010	13.276	0.493	0.493	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.039	-0.026	13.563	0.053	0.053	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.039	0.019	17.719	0.749	0.749	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.068	0.029	21.123	-0.104	-0.104	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.065	-0.037	18.860	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.012	0.005	21.894	0.501	0.501	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.005	-0.028	23.422	0.109	0.109	0.000	0.000	0.000	0.000
16	A	17	ASN	0	0.073	0.035	20.267	0.065	0.065	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.915	0.955	20.704	12.736	12.736	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.013	0.017	21.012	0.486	0.486	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.055	0.020	18.300	-0.683	-0.683	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.038	0.018	17.152	-0.993	-0.993	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.092	-0.065	16.013	-0.736	-0.736	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.040	0.030	14.774	-1.133	-1.133	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.004	0.001	12.640	-1.672	-1.672	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.009	0.018	11.188	-2.534	-2.534	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.009	0.004	10.785	-2.302	-2.302	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.002	-0.018	8.670	-3.669	-3.669	0.000	0.000	0.000	0.000
27	A	28	CYS	0	-0.044	-0.044	6.725	-5.173	-5.173	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.010	0.010	6.456	-6.776	-6.776	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.038	0.022	6.277	-4.797	-4.797	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.030	-0.011	7.123	2.582	2.582	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.001	0.002	10.399	0.854	0.854	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.027	0.040	12.920	0.997	0.997	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.013	-0.006	14.476	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.015	0.010	19.271	0.459	0.459	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.012	-0.007	22.952	-0.345	-0.345	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.010	0.024	26.034	0.209	0.209	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.071	0.018	29.442	0.298	0.298	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.809	-0.907	29.976	-9.682	-9.682	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.024	-0.007	30.804	-0.233	-0.233	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.031	-0.008	27.321	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.740	-0.839	26.159	-11.745	-11.745	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.878	0.943	26.036	10.847	10.847	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.839	0.905	24.923	10.546	10.546	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.024	0.006	21.201	-0.551	-0.551	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.883	0.932	21.142	11.729	11.729	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.030	-0.007	21.133	-0.542	-0.542	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.011	0.009	17.787	-0.519	-0.519	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.006	0.004	16.996	-1.161	-1.161	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.024	-0.021	16.355	-0.589	-0.589	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.865	-0.901	15.679	-18.893	-18.893	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.069	-0.031	12.212	-1.358	-1.358	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.053	-0.020	11.551	0.112	0.112	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.019	-0.034	13.858	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.011	-0.002	16.019	0.846	0.846	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.025	-0.008	15.492	1.151	1.151	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.013	-0.013	19.426	-0.435	-0.435	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.060	-0.075	20.426	0.284	0.284	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.884	-0.945	24.894	-10.176	-10.176	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.059	-0.044	25.829	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.780	-0.863	28.075	-9.704	-9.704	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.070	-0.038	27.881	0.057	0.057	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.039	-0.036	30.726	0.197	0.197	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.852	0.930	33.283	9.303	9.303	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.862	-0.929	32.809	-9.066	-9.066	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.886	-0.970	33.207	-9.150	-9.150	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.023	0.023	29.911	-0.345	-0.345	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.038	0.025	27.023	-0.600	-0.600	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.924	0.963	28.555	9.172	9.172	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.025	-0.018	29.692	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.005	0.016	22.630	-0.353	-0.353	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.007	-0.003	24.693	-0.516	-0.516	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.004	-0.014	25.258	-0.473	-0.473	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.040	-0.017	24.508	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.025	0.009	20.020	-0.397	-0.397	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.952	0.981	20.936	11.933	11.933	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.911	0.961	23.407	11.382	11.382	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.834	-0.885	20.187	-14.036	-14.036	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.024	-0.011	15.199	-0.980	-0.980	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.023	0.012	17.787	-0.808	-0.808	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.098	-0.065	17.523	0.503	0.503	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.011	-0.002	15.728	-0.836	-0.836	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.821	-0.906	12.004	-24.705	-24.705	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.016	0.007	9.583	-0.461	-0.461	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.025	0.026	14.821	0.329	0.329	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.019	-0.002	14.750	-0.184	-0.184	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.040	0.022	17.764	0.062	0.062	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.039	-0.032	20.002	0.177	0.177	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.006	0.001	22.024	0.226	0.226	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.010	-0.027	25.768	0.053	0.053	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.039	-0.017	29.013	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.042	0.014	32.494	0.068	0.068	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.008	0.007	36.119	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.891	0.959	36.694	8.373	8.373	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.817	-0.939	39.670	-7.622	-7.622	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.004	0.009	39.565	0.089	0.089	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.091	-0.055	33.988	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.950	-0.967	38.550	-7.620	-7.620	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.033	0.034	41.725	0.058	0.058	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.051	-0.052	43.818	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.007	0.000	40.877	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.002	-0.002	43.490	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.824	-0.882	46.420	-6.584	-6.584	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.089	-0.044	41.673	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.053	0.028	44.572	0.060	0.060	0.000	0.000	0.000	0.000
108	A	109	LYS	1	1.000	0.979	44.019	6.494	6.494	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.017	0.017	43.345	-0.201	-0.201	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.044	0.026	40.694	-0.214	-0.214	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.014	0.002	39.250	-0.244	-0.244	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.000	-0.002	38.608	-0.217	-0.217	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.008	0.002	36.372	-0.238	-0.238	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.004	0.007	34.885	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.012	-0.010	33.732	-0.397	-0.397	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.903	-0.956	33.698	-8.673	-8.673	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.004	-0.005	31.012	-0.382	-0.382	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.010	0.000	29.490	-0.535	-0.535	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.037	-0.005	29.207	-0.304	-0.304	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.024	0.017	29.699	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.040	0.004	28.492	-0.336	-0.336	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.022	0.000	23.208	-0.400	-0.400	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.004	0.009	26.261	-0.403	-0.403	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.850	-0.926	28.771	-10.103	-10.103	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.001	0.006	22.291	-0.174	-0.174	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.012	-0.027	23.382	-0.596	-0.596	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.029	-0.021	25.056	-0.250	-0.250	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.045	-0.026	27.027	0.150	0.150	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.004	-0.016	21.305	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.917	0.978	23.011	11.421	11.421	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.075	-0.045	24.116	-0.297	-0.297	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.040	-0.013	21.119	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.026	0.005	18.298	-0.999	-0.999	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.002	0.001	14.653	1.721	1.721	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.038	0.001	18.229	0.326	0.326	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.020	-0.013	15.865	-1.126	-1.126	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.034	0.001	14.956	-1.374	-1.374	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.073	-0.037	14.297	1.281	1.281	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.012	0.007	16.179	-0.518	-0.518	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.015	0.008	15.144	0.351	0.351	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.010	-0.006	18.378	0.365	0.365	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.013	-0.007	18.831	-0.327	-0.327	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.030	-0.055	22.400	0.743	0.743	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.017	-0.003	24.978	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.044	0.019	27.592	0.190	0.190	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.026	-0.009	29.941	0.278	0.278	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.053	-0.024	29.314	0.358	0.358	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.007	-0.015	31.064	0.230	0.230	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.914	0.956	33.734	9.298	9.298	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.053	0.037	35.479	-0.132	-0.132	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.017	-0.004	31.966	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.023	0.001	36.114	0.092	0.092	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.029	0.013	37.127	-0.205	-0.205	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.021	0.011	29.627	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.034	-0.024	36.221	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.041	0.023	36.951	-0.104	-0.104	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.005	0.011	31.708	-0.252	-0.252	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.028	0.016	32.990	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.010	-0.007	34.029	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.040	0.017	32.776	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.853	0.920	26.276	11.315	11.315	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.028	0.015	29.921	-0.302	-0.302	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.038	-0.012	31.952	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.019	-0.001	25.842	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.782	-0.859	26.473	-11.500	-11.500	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.032	-0.024	28.007	-0.151	-0.151	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.004	0.004	28.590	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.015	-0.004	23.362	-0.205	-0.205	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.947	0.979	25.660	10.360	10.360	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.012	-0.001	27.820	0.018	0.018	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.043	0.013	25.644	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.006	0.006	24.038	-0.325	-0.325	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.027	-0.005	24.993	-0.190	-0.190	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.931	-0.982	28.103	-10.444	-10.444	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.056	-0.045	23.503	0.058	0.058	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.086	0.058	23.227	-0.430	-0.430	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.862	0.944	24.311	10.523	10.523	0.000	0.000	0.000	0.000
178	A	179	HIS	0	-0.023	-0.004	23.957	0.540	0.540	0.000	0.000	0.000	0.000
179	A	180	HIS	0	0.003	-0.003	20.007	-0.954	-0.954	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.054	-0.005	19.176	-0.995	-0.995	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.831	0.924	13.369	21.824	21.824	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.011	0.003	19.394	-0.306	-0.306	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.005	-0.015	17.415	0.968	0.968	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.032	0.016	20.425	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.018	0.005	16.465	-0.324	-0.324	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.008	-0.004	20.340	0.383	0.383	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.010	0.007	21.456	-0.198	-0.198	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.032	0.009	22.900	0.619	0.619	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.070	-0.027	24.800	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.055	0.025	21.166	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.905	0.958	25.377	11.200	11.200	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.035	0.026	23.633	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.008	0.000	26.002	0.378	0.378	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.072	0.037	27.972	0.388	0.388	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.010	-0.006	28.434	0.347	0.347	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.066	-0.050	30.328	0.195	0.195	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.034	-0.006	32.624	0.289	0.289	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.004	0.003	31.570	0.184	0.184	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.082	0.050	35.437	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.870	-0.942	37.463	-8.195	-8.195	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.060	0.031	28.562	-0.174	-0.174	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.925	0.944	32.286	9.273	9.273	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.005	0.015	34.938	-0.150	-0.150	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.085	0.038	32.345	-0.130	-0.130	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.069	-0.029	28.116	-0.190	-0.190	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.949	0.977	31.380	8.351	8.351	0.000	0.000	0.000	0.000
207	A	208	TRP	0	0.040	0.030	33.983	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.022	-0.021	29.264	-0.286	-0.286	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.916	-0.964	29.591	-9.848	-9.848	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.024	-0.010	30.655	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.004	-0.002	33.302	0.254	0.254	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.017	0.013	27.974	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.005	0.006	27.996	0.026	0.026	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.039	-0.019	22.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.817	0.909	27.094	9.076	9.076	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.885	0.937	20.811	14.034	14.034	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.016	-0.018	26.114	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.025	-0.001	20.741	-0.248	-0.248	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.013	-0.032	18.507	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.008	-0.032	17.470	-0.271	-0.271	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.888	-0.937	12.965	-21.744	-21.744	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.780	-0.849	13.796	-16.373	-16.373	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.010	-0.003	15.276	-0.597	-0.597	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.025	0.010	13.531	-0.364	-0.364	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.027	0.019	9.762	-3.724	-3.724	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.014	0.009	11.042	-1.200	-1.200	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.035	0.006	13.737	0.247	0.247	0.000	0.000	0.000	0.000
228	A	229	MET	0	-0.001	0.000	5.926	-1.099	-1.099	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.002	-0.003	9.460	-1.883	-1.883	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.025	0.022	10.629	-0.324	-0.324	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.026	0.004	10.795	0.856	0.856	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.042	-0.023	7.516	-1.032	-1.032	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.032	0.000	8.534	1.804	1.804	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.012	-0.001	7.240	2.098	2.098	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.003	0.000	10.781	2.389	2.389	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.019	-0.023	13.583	1.802	1.802	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.003	0.002	15.215	0.973	0.973	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.032	-0.008	17.154	0.891	0.891	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.047	0.012	18.333	-0.919	-0.919	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.003	-0.002	21.131	0.518	0.518	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.904	-0.938	20.471	-13.011	-13.011	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.055	-0.034	22.447	-0.233	-0.233	0.000	0.000	0.000	0.000
243	A	244	HIS	0	0.041	0.024	16.650	0.747	0.747	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.013	-0.005	21.000	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.048	-0.018	17.755	-0.357	-0.357	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.725	-0.867	20.848	-12.061	-12.061	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.013	0.010	22.953	0.485	0.485	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.038	0.018	24.550	0.272	0.272	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.006	-0.004	26.315	0.388	0.388	0.000	0.000	0.000	0.000
250	A	251	HIS	1	0.859	0.893	24.871	12.144	12.144	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.052	-0.019	28.572	0.163	0.163	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.047	-0.001	31.262	0.220	0.220	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.008	-0.002	34.094	0.047	0.047	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.045	-0.021	37.408	0.269	0.269	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.023	0.009	37.340	-0.233	-0.233	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.001	-0.004	35.441	0.107	0.107	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.009	-0.020	37.590	0.119	0.119	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.902	-0.962	35.621	-8.371	-8.371	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.863	-0.898	36.504	-8.535	-8.535	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.847	0.946	39.014	7.917	7.917	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.789	-0.919	42.404	-7.278	-7.278	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.112	-0.042	44.822	0.029	0.029	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.920	0.956	48.036	6.325	6.325	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.062	0.041	44.654	0.031	0.031	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.071	-0.043	44.027	0.179	0.179	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.014	0.016	41.555	-0.197	-0.197	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.001	-0.009	35.758	0.043	0.043	0.000	0.000	0.000	0.000
268	A	269	TRP	0	-0.005	-0.013	36.916	-0.205	-0.205	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.832	-0.902	40.173	-7.009	-7.009	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.001	0.011	41.581	0.140	0.140	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.060	-0.030	37.630	-0.127	-0.127	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.782	0.882	33.666	9.067	9.067	0.000	0.000	0.000	0.000
273	A	274	GLU	0	-0.050	-0.043	39.766	0.057	0.057	0.000	0.000	0.000	0.000
274	A	275	GLN	-1	-0.939	-0.949	42.514	-6.679	-6.679	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)