FMO DATABASE

FMODB ID: 2528R

Calculation Name: 5DJ4-E-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DJ4

Chain ID: E

ChEMBL ID:

UniProt ID: P58004

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	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6854486.556655
FMO2-HF: Nuclear repulsion	6700699.263672
FMO2-HF: Total energy	-153787.292982
FMO2-MP2: Total energy	-154232.017714

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(E:66:GLY)

Summations of interaction energy for fragment #1(E:66: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.
-245.286	-242.768	18.639	-11.622	-9.53	-0.136

Interaction energy analysis for fragmet #1(E:66:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.890

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	E	68	GLU	-1	-0.762	-0.887	1.746	-107.124	-108.884	14.425	-7.306	-5.359	-0.099
4	E	69	ALA	0	-0.005	0.010	5.204	7.539	7.669	-0.001	-0.009	-0.119	0.000
6	E	71	MET	0	-0.052	0.004	3.451	-1.767	-1.350	0.293	-0.267	-0.442	-0.002
19	E	84	GLY	0	-0.011	0.003	4.867	-1.954	-1.882	-0.001	-0.017	-0.053	0.000
20	E	85	LEU	0	-0.014	-0.016	2.444	-21.517	-19.453	2.522	-2.656	-1.930	-0.024
21	E	86	HIS	0	-0.003	0.021	3.111	-11.823	-10.673	0.241	-0.587	-0.803	-0.007
22	E	87	PRO	0	0.007	0.000	2.331	5.252	5.723	1.161	-0.769	-0.862	-0.004
23	E	88	ASP	-1	-0.871	-0.933	4.899	-28.865	-28.891	-0.001	-0.011	0.038	0.000
5	E	70	LEU	0	0.001	0.010	7.362	4.049	4.049	0.000	0.000	0.000	0.000
7	E	72	SER	0	-0.006	-0.018	7.498	4.207	4.207	0.000	0.000	0.000	0.000
8	E	73	SER	0	-0.065	-0.040	10.118	3.439	3.439	0.000	0.000	0.000	0.000
9	E	74	GLY	0	0.019	0.003	12.584	1.883	1.883	0.000	0.000	0.000	0.000
10	E	75	ARG	1	0.857	0.923	13.637	18.929	18.929	0.000	0.000	0.000	0.000
11	E	76	VAL	0	-0.018	-0.006	10.276	0.495	0.495	0.000	0.000	0.000	0.000
12	E	77	ASP	-1	-0.824	-0.893	13.403	-20.269	-20.269	0.000	0.000	0.000	0.000
13	E	78	ASN	0	0.022	-0.021	12.237	-3.101	-3.101	0.000	0.000	0.000	0.000
14	E	79	LEU	0	-0.045	-0.011	11.493	-1.690	-1.690	0.000	0.000	0.000	0.000
15	E	80	ALA	0	0.025	0.002	10.579	-2.047	-2.047	0.000	0.000	0.000	0.000
16	E	81	VAL	0	-0.026	-0.013	7.804	-4.044	-4.044	0.000	0.000	0.000	0.000
17	E	82	VAL	0	-0.009	-0.008	6.475	-5.074	-5.074	0.000	0.000	0.000	0.000
18	E	83	MET	0	-0.017	0.002	7.030	-3.314	-3.314	0.000	0.000	0.000	0.000
24	E	89	TYR	0	-0.046	-0.054	7.744	2.720	2.720	0.000	0.000	0.000	0.000
25	E	90	PHE	0	-0.003	-0.011	6.567	2.193	2.193	0.000	0.000	0.000	0.000
26	E	91	THR	0	-0.018	-0.020	8.464	3.373	3.373	0.000	0.000	0.000	0.000
27	E	92	SER	0	0.034	0.021	10.700	2.286	2.286	0.000	0.000	0.000	0.000
28	E	93	PHE	0	-0.006	-0.014	10.927	1.628	1.628	0.000	0.000	0.000	0.000
29	E	94	TRP	0	-0.002	0.001	12.015	1.208	1.208	0.000	0.000	0.000	0.000
30	E	95	ARG	1	0.908	0.955	13.854	20.086	20.086	0.000	0.000	0.000	0.000
31	E	96	LEU	0	0.033	0.022	16.617	0.978	0.978	0.000	0.000	0.000	0.000
32	E	97	HIS	0	-0.006	-0.005	16.229	0.759	0.759	0.000	0.000	0.000	0.000
33	E	98	TYR	0	0.013	-0.005	17.807	0.679	0.679	0.000	0.000	0.000	0.000
34	E	99	LEU	0	-0.014	0.011	19.526	0.761	0.761	0.000	0.000	0.000	0.000
35	E	100	LEU	0	-0.055	-0.039	20.944	0.795	0.795	0.000	0.000	0.000	0.000
36	E	101	LEU	0	-0.029	-0.027	20.527	0.665	0.665	0.000	0.000	0.000	0.000
37	E	102	HIS	0	-0.063	-0.020	19.486	-0.388	-0.388	0.000	0.000	0.000	0.000
38	E	103	THR	0	0.007	0.027	23.024	0.034	0.034	0.000	0.000	0.000	0.000
39	E	104	ASP	-1	-0.910	-0.943	25.486	-10.168	-10.168	0.000	0.000	0.000	0.000
40	E	105	GLY	0	-0.015	-0.024	28.704	-0.249	-0.249	0.000	0.000	0.000	0.000
41	E	106	PRO	0	-0.059	-0.019	30.744	0.233	0.233	0.000	0.000	0.000	0.000
42	E	107	LEU	0	-0.017	0.000	30.869	0.283	0.283	0.000	0.000	0.000	0.000
43	E	108	ALA	0	0.061	0.028	31.303	-0.245	-0.245	0.000	0.000	0.000	0.000
44	E	109	SER	0	0.049	0.009	28.602	-0.105	-0.105	0.000	0.000	0.000	0.000
45	E	110	SER	0	0.045	0.042	29.418	-0.244	-0.244	0.000	0.000	0.000	0.000
46	E	111	TRP	0	0.050	0.006	31.558	-0.019	-0.019	0.000	0.000	0.000	0.000
47	E	112	ARG	1	0.844	0.924	26.930	11.195	11.195	0.000	0.000	0.000	0.000
48	E	113	HIS	0	0.092	0.055	23.607	-0.272	-0.272	0.000	0.000	0.000	0.000
49	E	114	TYR	0	-0.010	-0.028	27.788	-0.075	-0.075	0.000	0.000	0.000	0.000
50	E	115	ILE	0	-0.004	-0.007	28.678	0.068	0.068	0.000	0.000	0.000	0.000
51	E	116	ALA	0	0.022	0.001	24.617	-0.082	-0.082	0.000	0.000	0.000	0.000
52	E	117	ILE	0	-0.041	-0.008	26.222	-0.278	-0.278	0.000	0.000	0.000	0.000
53	E	118	MET	0	-0.012	-0.010	28.429	0.014	0.014	0.000	0.000	0.000	0.000
54	E	119	ALA	0	-0.001	0.020	26.428	0.138	0.138	0.000	0.000	0.000	0.000
55	E	120	ALA	0	0.013	0.014	24.504	-0.063	-0.063	0.000	0.000	0.000	0.000
56	E	121	ALA	0	-0.006	-0.003	26.052	-0.028	-0.028	0.000	0.000	0.000	0.000
57	E	122	ARG	1	0.770	0.883	28.818	9.594	9.594	0.000	0.000	0.000	0.000
58	E	123	HIS	0	0.012	0.021	25.558	-0.038	-0.038	0.000	0.000	0.000	0.000
59	E	124	GLN	0	-0.010	-0.027	26.615	-0.114	-0.114	0.000	0.000	0.000	0.000
60	E	125	CYS	0	0.033	0.029	22.116	-0.332	-0.332	0.000	0.000	0.000	0.000
61	E	126	SER	0	0.056	-0.007	24.382	-0.321	-0.321	0.000	0.000	0.000	0.000
62	E	127	TYR	0	-0.041	-0.027	16.199	0.195	0.195	0.000	0.000	0.000	0.000
63	E	128	LEU	0	0.026	0.008	18.804	-0.030	-0.030	0.000	0.000	0.000	0.000
64	E	129	VAL	0	-0.032	-0.015	22.332	0.232	0.232	0.000	0.000	0.000	0.000
65	E	130	GLY	0	0.056	0.020	25.539	0.235	0.235	0.000	0.000	0.000	0.000
66	E	131	SER	0	-0.006	0.010	20.305	0.361	0.361	0.000	0.000	0.000	0.000
67	E	132	HIS	1	0.871	0.912	21.946	13.385	13.385	0.000	0.000	0.000	0.000
68	E	133	MET	0	0.008	0.000	25.440	0.315	0.315	0.000	0.000	0.000	0.000
69	E	134	ALA	0	0.013	0.014	25.404	0.350	0.350	0.000	0.000	0.000	0.000
70	E	135	GLU	-1	-0.874	-0.948	22.632	-12.956	-12.956	0.000	0.000	0.000	0.000
71	E	136	PHE	0	-0.072	-0.032	26.388	0.290	0.290	0.000	0.000	0.000	0.000
72	E	137	LEU	0	-0.028	-0.011	29.697	0.350	0.350	0.000	0.000	0.000	0.000
73	E	138	GLN	0	-0.010	0.003	26.846	0.435	0.435	0.000	0.000	0.000	0.000
74	E	139	THR	0	-0.095	-0.048	28.950	0.081	0.081	0.000	0.000	0.000	0.000
75	E	140	GLY	0	-0.011	0.006	30.831	0.198	0.198	0.000	0.000	0.000	0.000
76	E	141	GLY	0	-0.020	-0.024	33.201	0.253	0.253	0.000	0.000	0.000	0.000
77	E	142	ASP	-1	-0.845	-0.921	34.546	-7.785	-7.785	0.000	0.000	0.000	0.000
78	E	143	PRO	0	0.034	-0.008	36.418	-0.097	-0.097	0.000	0.000	0.000	0.000
79	E	144	GLU	-1	-0.825	-0.896	37.484	-7.179	-7.179	0.000	0.000	0.000	0.000
80	E	145	TRP	0	-0.040	-0.024	35.788	-0.092	-0.092	0.000	0.000	0.000	0.000
81	E	146	LEU	0	-0.012	-0.002	32.348	-0.134	-0.134	0.000	0.000	0.000	0.000
82	E	147	LEU	0	-0.024	-0.003	35.697	-0.024	-0.024	0.000	0.000	0.000	0.000
83	E	148	GLY	0	0.000	0.001	37.095	0.139	0.139	0.000	0.000	0.000	0.000
84	E	149	LEU	0	0.001	0.003	36.249	0.127	0.127	0.000	0.000	0.000	0.000
85	E	150	HIS	0	-0.056	-0.035	38.402	0.239	0.239	0.000	0.000	0.000	0.000
86	E	151	ARG	1	0.814	0.898	40.466	7.366	7.366	0.000	0.000	0.000	0.000
87	E	152	ALA	0	0.031	0.040	38.040	-0.023	-0.023	0.000	0.000	0.000	0.000
88	E	153	PRO	0	0.023	0.003	38.735	0.225	0.225	0.000	0.000	0.000	0.000
89	E	154	GLU	-1	-0.866	-0.935	40.776	-7.038	-7.038	0.000	0.000	0.000	0.000
90	E	155	LYS	1	0.867	0.929	38.186	7.937	7.937	0.000	0.000	0.000	0.000
91	E	156	LEU	0	0.001	0.002	34.297	-0.132	-0.132	0.000	0.000	0.000	0.000
92	E	157	ARG	1	0.941	0.968	37.267	7.176	7.176	0.000	0.000	0.000	0.000
93	E	158	LYS	1	0.837	0.927	39.549	7.059	7.059	0.000	0.000	0.000	0.000
94	E	159	LEU	0	-0.004	0.006	32.557	-0.019	-0.019	0.000	0.000	0.000	0.000
95	E	160	SER	0	-0.033	-0.032	35.317	-0.334	-0.334	0.000	0.000	0.000	0.000
96	E	161	GLU	-1	-0.855	-0.924	35.962	-8.112	-8.112	0.000	0.000	0.000	0.000
97	E	162	ILE	0	0.025	0.005	33.704	-0.115	-0.115	0.000	0.000	0.000	0.000
98	E	163	ASN	0	0.023	-0.002	30.647	-0.549	-0.549	0.000	0.000	0.000	0.000
99	E	164	LYS	1	0.822	0.922	31.595	7.772	7.772	0.000	0.000	0.000	0.000
100	E	165	LEU	0	-0.026	-0.016	33.276	-0.140	-0.140	0.000	0.000	0.000	0.000
101	E	166	LEU	0	-0.024	-0.026	29.275	-0.139	-0.139	0.000	0.000	0.000	0.000
102	E	167	ALA	0	-0.007	0.025	28.281	-0.355	-0.355	0.000	0.000	0.000	0.000
103	E	168	HIS	0	0.020	0.026	28.812	-0.191	-0.191	0.000	0.000	0.000	0.000
104	E	169	ARG	1	0.791	0.888	31.503	8.444	8.444	0.000	0.000	0.000	0.000
105	E	170	PRO	0	0.033	0.027	29.669	0.301	0.301	0.000	0.000	0.000	0.000
106	E	171	TRP	0	0.035	0.023	32.251	0.097	0.097	0.000	0.000	0.000	0.000
107	E	172	LEU	0	-0.058	-0.030	35.325	0.267	0.267	0.000	0.000	0.000	0.000
108	E	173	ILE	0	-0.036	-0.005	33.264	0.225	0.225	0.000	0.000	0.000	0.000
109	E	174	THR	0	-0.004	-0.017	37.402	-0.018	-0.018	0.000	0.000	0.000	0.000
110	E	175	LYS	1	0.923	0.945	40.311	6.716	6.716	0.000	0.000	0.000	0.000
111	E	176	GLU	-1	-0.804	-0.895	42.029	-6.982	-6.982	0.000	0.000	0.000	0.000
112	E	177	HIS	0	0.032	0.019	39.030	-0.004	-0.004	0.000	0.000	0.000	0.000
113	E	178	ILE	0	-0.010	-0.003	36.653	-0.053	-0.053	0.000	0.000	0.000	0.000
114	E	179	GLN	0	-0.022	-0.022	40.189	-0.013	-0.013	0.000	0.000	0.000	0.000
115	E	180	ALA	0	-0.009	0.013	42.700	0.129	0.129	0.000	0.000	0.000	0.000
116	E	181	LEU	0	-0.032	0.001	36.823	0.004	0.004	0.000	0.000	0.000	0.000
117	E	182	LEU	0	0.000	-0.006	39.117	0.024	0.024	0.000	0.000	0.000	0.000
118	E	183	LYS	1	0.882	0.926	42.545	6.746	6.746	0.000	0.000	0.000	0.000
119	E	184	THR	0	0.038	0.037	45.697	0.171	0.171	0.000	0.000	0.000	0.000
120	E	185	GLY	0	-0.019	-0.016	45.839	0.109	0.109	0.000	0.000	0.000	0.000
121	E	186	GLU	-1	-0.915	-0.943	47.023	-6.221	-6.221	0.000	0.000	0.000	0.000
122	E	187	HIS	0	-0.028	-0.014	43.313	-0.146	-0.146	0.000	0.000	0.000	0.000
123	E	188	THR	0	-0.043	-0.010	43.322	-0.142	-0.142	0.000	0.000	0.000	0.000
124	E	189	TRP	0	-0.033	-0.029	34.221	-0.197	-0.197	0.000	0.000	0.000	0.000
125	E	190	SER	0	-0.006	-0.022	38.446	0.136	0.136	0.000	0.000	0.000	0.000
126	E	191	LEU	0	0.057	-0.002	36.814	-0.174	-0.174	0.000	0.000	0.000	0.000
127	E	192	ALA	0	0.036	0.029	34.204	-0.232	-0.232	0.000	0.000	0.000	0.000
128	E	193	GLU	-1	-0.813	-0.881	32.971	-8.493	-8.493	0.000	0.000	0.000	0.000
129	E	194	LEU	0	0.017	0.009	32.930	-0.261	-0.261	0.000	0.000	0.000	0.000
130	E	195	ILE	0	0.015	0.007	29.781	-0.240	-0.240	0.000	0.000	0.000	0.000
131	E	196	GLN	0	0.049	0.023	27.283	-0.063	-0.063	0.000	0.000	0.000	0.000
132	E	197	ALA	0	0.005	0.000	28.144	-0.385	-0.385	0.000	0.000	0.000	0.000
133	E	198	LEU	0	-0.011	-0.008	29.104	-0.235	-0.235	0.000	0.000	0.000	0.000
134	E	199	VAL	0	0.032	0.029	23.829	-0.291	-0.291	0.000	0.000	0.000	0.000
135	E	200	LEU	0	-0.012	-0.002	24.385	-0.505	-0.505	0.000	0.000	0.000	0.000
136	E	201	LEU	0	-0.029	-0.009	24.823	-0.375	-0.375	0.000	0.000	0.000	0.000
137	E	202	THR	0	0.038	0.004	24.767	-0.462	-0.462	0.000	0.000	0.000	0.000
138	E	203	HIS	0	0.037	0.034	17.183	-0.330	-0.330	0.000	0.000	0.000	0.000
139	E	204	CYS	0	-0.024	-0.008	20.556	-0.713	-0.713	0.000	0.000	0.000	0.000
140	E	205	HIS	0	-0.041	-0.012	22.507	-0.378	-0.378	0.000	0.000	0.000	0.000
141	E	206	SER	0	-0.029	-0.016	19.653	-0.386	-0.386	0.000	0.000	0.000	0.000
142	E	207	LEU	0	0.063	0.012	16.022	-0.742	-0.742	0.000	0.000	0.000	0.000
143	E	208	SER	0	-0.019	-0.035	18.463	-0.225	-0.225	0.000	0.000	0.000	0.000
144	E	209	SER	0	-0.062	-0.041	19.886	0.217	0.217	0.000	0.000	0.000	0.000
145	E	210	PHE	0	0.053	0.015	10.285	-0.072	-0.072	0.000	0.000	0.000	0.000
146	E	211	VAL	0	0.016	0.006	15.779	-0.668	-0.668	0.000	0.000	0.000	0.000
147	E	212	PHE	0	-0.001	0.001	17.469	-0.254	-0.254	0.000	0.000	0.000	0.000
148	E	213	GLY	0	0.035	0.021	17.762	0.062	0.062	0.000	0.000	0.000	0.000
149	E	214	CYS	0	-0.026	-0.006	12.508	-0.390	-0.390	0.000	0.000	0.000	0.000
150	E	215	GLY	0	0.007	0.025	14.627	-0.769	-0.769	0.000	0.000	0.000	0.000
151	E	216	ILE	0	-0.049	-0.026	12.697	-0.219	-0.219	0.000	0.000	0.000	0.000
152	E	217	LEU	0	-0.012	0.003	15.985	1.030	1.030	0.000	0.000	0.000	0.000
153	E	218	PRO	0	0.004	-0.007	17.601	-0.614	-0.614	0.000	0.000	0.000	0.000
154	E	219	GLU	-1	-0.787	-0.873	16.664	-18.742	-18.742	0.000	0.000	0.000	0.000
155	E	220	GLY	0	-0.044	-0.021	19.587	0.661	0.661	0.000	0.000	0.000	0.000
156	E	221	ASP	-2	-1.918	-1.945	21.471	-26.461	-26.461	0.000	0.000	0.000	0.000
157	E	233	PRO	1	0.843	0.903	14.747	18.444	18.444	0.000	0.000	0.000	0.000
158	E	234	PRO	0	0.161	0.082	10.405	1.101	1.101	0.000	0.000	0.000	0.000
159	E	235	SER	0	-0.007	-0.009	12.996	0.453	0.453	0.000	0.000	0.000	0.000
160	E	236	GLU	-1	-0.805	-0.875	14.746	-15.245	-15.245	0.000	0.000	0.000	0.000
161	E	237	GLN	0	-0.100	-0.058	15.916	1.610	1.610	0.000	0.000	0.000	0.000
162	E	238	SER	0	-0.004	-0.012	10.677	-0.865	-0.865	0.000	0.000	0.000	0.000
163	E	239	SER	0	-0.105	-0.068	11.421	1.862	1.862	0.000	0.000	0.000	0.000
164	E	240	PRO	-1	-0.902	-0.926	6.822	-31.333	-31.333	0.000	0.000	0.000	0.000
165	E	256	ARG	1	0.865	0.898	22.159	13.643	13.643	0.000	0.000	0.000	0.000
166	E	257	ASP	-1	-0.856	-0.930	23.022	-13.363	-13.363	0.000	0.000	0.000	0.000
167	E	258	VAL	0	0.027	0.008	19.497	-0.020	-0.020	0.000	0.000	0.000	0.000
168	E	259	GLU	-1	-0.765	-0.852	22.544	-13.196	-13.196	0.000	0.000	0.000	0.000
169	E	260	ALA	0	0.062	0.035	24.886	0.114	0.114	0.000	0.000	0.000	0.000
170	E	261	LEU	0	-0.048	-0.002	21.221	0.246	0.246	0.000	0.000	0.000	0.000
171	E	262	MET	0	0.007	-0.001	20.993	-0.217	-0.217	0.000	0.000	0.000	0.000
172	E	263	GLU	-1	-0.953	-0.975	23.948	-10.373	-10.373	0.000	0.000	0.000	0.000
173	E	264	ARG	1	0.841	0.901	26.631	11.658	11.658	0.000	0.000	0.000	0.000
174	E	265	MET	0	-0.028	-0.011	19.989	-0.085	-0.085	0.000	0.000	0.000	0.000
175	E	266	GLN	0	-0.019	-0.011	24.761	0.346	0.346	0.000	0.000	0.000	0.000
176	E	267	GLN	0	-0.017	-0.014	27.409	0.243	0.243	0.000	0.000	0.000	0.000
177	E	268	LEU	0	0.030	0.017	27.977	0.260	0.260	0.000	0.000	0.000	0.000
178	E	269	GLN	0	-0.055	-0.013	24.775	-0.379	-0.379	0.000	0.000	0.000	0.000
179	E	270	GLU	-1	-0.848	-0.895	28.961	-8.682	-8.682	0.000	0.000	0.000	0.000
180	E	271	SER	0	-0.034	-0.063	32.662	0.270	0.270	0.000	0.000	0.000	0.000
181	E	272	LEU	0	0.014	0.031	29.064	0.132	0.132	0.000	0.000	0.000	0.000
182	E	273	LEU	0	-0.059	-0.027	32.699	0.183	0.183	0.000	0.000	0.000	0.000
183	E	274	ARG	1	0.713	0.836	35.868	8.866	8.866	0.000	0.000	0.000	0.000
184	E	275	ASP	-1	-0.846	-0.900	34.262	-8.655	-8.655	0.000	0.000	0.000	0.000
185	E	276	GLU	-1	-0.875	-0.932	31.681	-9.957	-9.957	0.000	0.000	0.000	0.000
186	E	277	GLY	0	-0.010	0.004	35.153	0.124	0.124	0.000	0.000	0.000	0.000
187	E	278	THR	0	-0.057	-0.052	38.646	-0.035	-0.035	0.000	0.000	0.000	0.000
188	E	279	SER	0	0.034	-0.003	37.098	0.122	0.122	0.000	0.000	0.000	0.000
189	E	280	GLN	0	-0.060	-0.004	38.477	-0.213	-0.213	0.000	0.000	0.000	0.000
190	E	281	GLU	-1	-0.905	-0.974	41.223	-7.439	-7.439	0.000	0.000	0.000	0.000
191	E	282	GLU	-1	-0.834	-0.874	40.040	-7.861	-7.861	0.000	0.000	0.000	0.000
192	E	283	MET	0	0.018	0.044	35.198	-0.130	-0.130	0.000	0.000	0.000	0.000
193	E	284	GLU	-1	-0.849	-0.908	37.468	-7.845	-7.845	0.000	0.000	0.000	0.000
194	E	285	SER	0	-0.032	-0.018	39.132	0.021	0.021	0.000	0.000	0.000	0.000
195	E	286	ARG	1	0.704	0.808	35.903	8.455	8.455	0.000	0.000	0.000	0.000
196	E	287	PHE	0	0.022	0.023	32.206	-0.256	-0.256	0.000	0.000	0.000	0.000
197	E	288	GLU	-1	-0.785	-0.886	35.729	-8.223	-8.223	0.000	0.000	0.000	0.000
198	E	289	LEU	0	-0.054	-0.018	37.307	0.025	0.025	0.000	0.000	0.000	0.000
199	E	290	GLU	-1	-0.794	-0.869	30.783	-10.248	-10.248	0.000	0.000	0.000	0.000
200	E	291	LYS	1	0.769	0.865	33.288	8.150	8.150	0.000	0.000	0.000	0.000
201	E	292	SER	0	-0.079	-0.054	34.334	-0.007	-0.007	0.000	0.000	0.000	0.000
202	E	293	GLU	-1	-0.892	-0.916	32.161	-9.667	-9.667	0.000	0.000	0.000	0.000
203	E	294	SER	0	-0.066	-0.036	34.046	-0.193	-0.193	0.000	0.000	0.000	0.000
204	E	295	LEU	-1	-0.984	-0.991	29.499	-10.081	-10.081	0.000	0.000	0.000	0.000
205	E	310	PRO	1	0.832	0.897	31.731	9.378	9.378	0.000	0.000	0.000	0.000
206	E	311	ASP	-1	-0.794	-0.898	31.997	-9.394	-9.394	0.000	0.000	0.000	0.000
207	E	312	MET	0	0.005	0.020	28.501	0.024	0.024	0.000	0.000	0.000	0.000
208	E	313	LEU	0	-0.039	-0.017	32.362	-0.029	-0.029	0.000	0.000	0.000	0.000
209	E	314	CYS	0	-0.011	0.005	35.469	0.221	0.221	0.000	0.000	0.000	0.000
210	E	315	PHE	0	0.000	0.010	32.523	0.115	0.115	0.000	0.000	0.000	0.000
211	E	316	VAL	0	-0.021	-0.011	32.859	-0.186	-0.186	0.000	0.000	0.000	0.000
212	E	317	GLU	-1	-0.816	-0.897	35.703	-7.666	-7.666	0.000	0.000	0.000	0.000
213	E	318	ASP	-1	-0.862	-0.941	37.302	-8.149	-8.149	0.000	0.000	0.000	0.000
214	E	319	PRO	0	0.021	0.004	35.792	-0.205	-0.205	0.000	0.000	0.000	0.000
215	E	320	THR	0	0.006	-0.002	35.169	-0.193	-0.193	0.000	0.000	0.000	0.000
216	E	321	PHE	0	-0.039	-0.004	35.354	0.013	0.013	0.000	0.000	0.000	0.000
217	E	322	GLY	0	0.065	0.034	33.277	-0.267	-0.267	0.000	0.000	0.000	0.000
218	E	323	TYR	0	-0.018	-0.022	31.310	0.189	0.189	0.000	0.000	0.000	0.000
219	E	324	GLU	-1	-0.826	-0.913	33.423	-8.767	-8.767	0.000	0.000	0.000	0.000
220	E	325	ASP	-1	-0.820	-0.913	36.263	-7.600	-7.600	0.000	0.000	0.000	0.000
221	E	326	PHE	0	0.003	0.000	36.644	0.155	0.155	0.000	0.000	0.000	0.000
222	E	327	THR	0	-0.059	-0.018	42.062	0.240	0.240	0.000	0.000	0.000	0.000
223	E	328	ARG	1	0.892	0.940	43.590	7.193	7.193	0.000	0.000	0.000	0.000
224	E	329	ARG	1	0.952	0.976	43.852	6.396	6.396	0.000	0.000	0.000	0.000
225	E	330	GLY	0	0.008	0.006	42.685	0.074	0.074	0.000	0.000	0.000	0.000
226	E	331	ALA	0	0.001	0.005	37.045	-0.016	-0.016	0.000	0.000	0.000	0.000
227	E	332	GLN	0	-0.092	-0.066	35.259	0.310	0.310	0.000	0.000	0.000	0.000
228	E	333	ALA	0	0.048	0.037	36.068	-0.225	-0.225	0.000	0.000	0.000	0.000
229	E	334	PRO	0	-0.023	0.002	33.817	0.234	0.234	0.000	0.000	0.000	0.000
230	E	335	PRO	0	-0.040	-0.031	37.138	0.104	0.104	0.000	0.000	0.000	0.000
231	E	336	THR	0	0.051	0.005	36.900	-0.264	-0.264	0.000	0.000	0.000	0.000
232	E	337	PHE	0	-0.048	-0.020	33.616	0.309	0.309	0.000	0.000	0.000	0.000
233	E	338	ARG	1	0.840	0.891	34.851	7.940	7.940	0.000	0.000	0.000	0.000
234	E	339	ALA	0	0.029	0.016	31.870	-0.023	-0.023	0.000	0.000	0.000	0.000
235	E	340	GLN	0	0.035	0.007	32.833	0.190	0.190	0.000	0.000	0.000	0.000
236	E	341	ASP	-1	-0.897	-0.951	34.928	-7.981	-7.981	0.000	0.000	0.000	0.000
237	E	342	TYR	0	-0.048	-0.054	32.205	-0.006	-0.006	0.000	0.000	0.000	0.000
238	E	343	THR	0	-0.054	-0.025	30.017	-0.343	-0.343	0.000	0.000	0.000	0.000
239	E	344	TRP	0	-0.022	-0.039	24.140	0.299	0.299	0.000	0.000	0.000	0.000
240	E	345	GLU	-1	-0.927	-0.961	27.223	-11.007	-11.007	0.000	0.000	0.000	0.000
241	E	346	ASP	-1	-0.836	-0.896	28.595	-9.360	-9.360	0.000	0.000	0.000	0.000
242	E	347	HIS	0	-0.023	-0.001	31.672	0.414	0.414	0.000	0.000	0.000	0.000
243	E	348	GLY	0	0.009	0.009	30.298	0.048	0.048	0.000	0.000	0.000	0.000
244	E	349	TYR	0	0.026	0.014	24.855	0.102	0.102	0.000	0.000	0.000	0.000
245	E	350	SER	0	-0.027	-0.030	28.709	0.151	0.151	0.000	0.000	0.000	0.000
246	E	351	LEU	0	-0.048	-0.024	32.098	0.239	0.239	0.000	0.000	0.000	0.000
247	E	352	ILE	0	0.028	0.018	26.830	0.121	0.121	0.000	0.000	0.000	0.000
248	E	353	GLN	0	-0.036	-0.017	28.692	0.312	0.312	0.000	0.000	0.000	0.000
249	E	354	ARG	1	0.891	0.959	30.073	8.842	8.842	0.000	0.000	0.000	0.000
250	E	355	LEU	0	-0.049	-0.027	32.647	0.271	0.271	0.000	0.000	0.000	0.000
251	E	356	TYR	0	-0.019	-0.017	25.498	0.079	0.079	0.000	0.000	0.000	0.000
252	E	357	PRO	0	0.023	0.012	28.111	-0.385	-0.385	0.000	0.000	0.000	0.000
253	E	358	GLU	-1	-0.875	-0.935	23.481	-13.043	-13.043	0.000	0.000	0.000	0.000
254	E	359	GLY	0	0.003	-0.006	23.655	-0.542	-0.542	0.000	0.000	0.000	0.000
255	E	360	GLY	0	0.004	-0.023	23.564	-0.368	-0.368	0.000	0.000	0.000	0.000
256	E	361	GLN	0	0.021	0.015	22.726	0.019	0.019	0.000	0.000	0.000	0.000
257	E	362	LEU	0	0.033	0.000	18.431	-0.720	-0.720	0.000	0.000	0.000	0.000
258	E	363	LEU	0	-0.062	-0.028	18.813	-0.777	-0.777	0.000	0.000	0.000	0.000
259	E	364	ASP	-1	-0.835	-0.902	20.077	-13.510	-13.510	0.000	0.000	0.000	0.000
260	E	365	GLU	-1	-0.899	-0.945	16.809	-16.763	-16.763	0.000	0.000	0.000	0.000
261	E	366	LYS	1	0.815	0.894	14.733	15.839	15.839	0.000	0.000	0.000	0.000
262	E	367	PHE	0	0.000	-0.007	16.006	-0.638	-0.638	0.000	0.000	0.000	0.000
263	E	368	GLN	0	0.073	0.044	18.047	-0.104	-0.104	0.000	0.000	0.000	0.000
264	E	369	ALA	0	-0.006	0.019	12.592	-0.533	-0.533	0.000	0.000	0.000	0.000
265	E	370	ALA	0	-0.023	-0.026	13.190	-1.060	-1.060	0.000	0.000	0.000	0.000
266	E	371	TYR	0	-0.011	0.005	14.230	-0.389	-0.389	0.000	0.000	0.000	0.000
267	E	372	SER	0	-0.062	-0.058	15.822	-0.197	-0.197	0.000	0.000	0.000	0.000
268	E	373	LEU	0	-0.020	0.004	8.520	-0.216	-0.216	0.000	0.000	0.000	0.000
269	E	374	THR	0	0.028	-0.012	12.116	0.799	0.799	0.000	0.000	0.000	0.000
270	E	375	TYR	0	-0.030	-0.035	6.119	-2.356	-2.356	0.000	0.000	0.000	0.000
271	E	376	ASN	0	-0.024	0.000	10.842	0.705	0.705	0.000	0.000	0.000	0.000
272	E	377	THR	0	0.011	0.007	10.928	-0.208	-0.208	0.000	0.000	0.000	0.000
273	E	378	ILE	0	0.004	0.002	13.765	0.112	0.112	0.000	0.000	0.000	0.000
274	E	379	ALA	0	0.002	0.015	14.691	0.798	0.798	0.000	0.000	0.000	0.000
275	E	380	MET	0	-0.032	-0.005	13.766	-1.733	-1.733	0.000	0.000	0.000	0.000
276	E	381	HIS	0	-0.036	-0.022	15.908	-0.115	-0.115	0.000	0.000	0.000	0.000
277	E	382	SER	0	-0.033	-0.033	14.104	-1.313	-1.313	0.000	0.000	0.000	0.000
278	E	383	GLY	0	0.009	0.014	15.882	0.946	0.946	0.000	0.000	0.000	0.000
279	E	384	VAL	0	-0.037	-0.021	17.147	0.992	0.992	0.000	0.000	0.000	0.000
280	E	385	ASP	-1	-0.759	-0.861	17.443	-16.272	-16.272	0.000	0.000	0.000	0.000
281	E	386	THR	0	0.012	-0.006	15.663	0.488	0.488	0.000	0.000	0.000	0.000
282	E	387	SER	0	-0.068	-0.051	18.600	0.214	0.214	0.000	0.000	0.000	0.000
283	E	388	VAL	0	0.043	0.020	20.531	0.115	0.115	0.000	0.000	0.000	0.000
284	E	389	LEU	0	0.008	0.006	18.591	0.134	0.134	0.000	0.000	0.000	0.000
285	E	390	ARG	1	0.856	0.930	15.150	18.738	18.738	0.000	0.000	0.000	0.000
286	E	391	ARG	1	0.987	1.013	19.513	12.523	12.523	0.000	0.000	0.000	0.000
287	E	392	ALA	0	0.058	0.036	22.865	0.334	0.334	0.000	0.000	0.000	0.000
288	E	393	ILE	0	-0.047	-0.033	18.799	0.237	0.237	0.000	0.000	0.000	0.000
289	E	394	TRP	0	-0.008	0.001	18.726	-0.104	-0.104	0.000	0.000	0.000	0.000
290	E	395	ASN	0	0.005	-0.006	22.519	0.120	0.120	0.000	0.000	0.000	0.000
291	E	396	TYR	0	0.012	0.008	24.832	0.477	0.477	0.000	0.000	0.000	0.000
292	E	397	ILE	0	-0.018	-0.007	21.121	0.273	0.273	0.000	0.000	0.000	0.000
293	E	398	HIS	0	-0.016	-0.002	24.293	0.577	0.577	0.000	0.000	0.000	0.000
294	E	399	CYS	0	-0.037	0.015	27.567	0.374	0.374	0.000	0.000	0.000	0.000
295	E	400	VAL	0	0.000	0.011	27.995	0.371	0.371	0.000	0.000	0.000	0.000
296	E	401	PHE	0	-0.034	-0.020	25.512	0.298	0.298	0.000	0.000	0.000	0.000
297	E	402	GLY	0	0.049	0.020	30.536	0.203	0.203	0.000	0.000	0.000	0.000
298	E	403	ILE	0	-0.066	-0.017	28.817	0.260	0.260	0.000	0.000	0.000	0.000
299	E	404	ARG	0	-0.034	-0.032	31.245	-0.127	-0.127	0.000	0.000	0.000	0.000
300	E	405	TYR	0	-0.046	-0.058	27.131	0.106	0.106	0.000	0.000	0.000	0.000
301	E	406	ASP	-1	-0.751	-0.855	32.528	-8.341	-8.341	0.000	0.000	0.000	0.000
302	E	407	ASP	-1	-0.934	-0.954	33.516	-8.792	-8.792	0.000	0.000	0.000	0.000
303	E	408	TYR	0	-0.053	-0.051	27.581	-0.435	-0.435	0.000	0.000	0.000	0.000
304	E	409	ASP	-1	-0.692	-0.848	32.340	-9.063	-9.063	0.000	0.000	0.000	0.000
305	E	410	TYR	0	-0.001	-0.007	29.912	-0.358	-0.358	0.000	0.000	0.000	0.000
306	E	411	GLY	0	-0.002	-0.003	31.930	-0.109	-0.109	0.000	0.000	0.000	0.000
307	E	412	GLU	-1	-0.876	-0.936	28.087	-11.146	-11.146	0.000	0.000	0.000	0.000
308	E	413	VAL	0	-0.019	-0.003	27.146	-0.425	-0.425	0.000	0.000	0.000	0.000
309	E	414	ASN	0	-0.043	-0.047	27.607	-0.446	-0.446	0.000	0.000	0.000	0.000
310	E	415	GLN	0	-0.038	-0.010	29.421	0.010	0.010	0.000	0.000	0.000	0.000
311	E	416	LEU	0	-0.012	-0.007	24.037	-0.311	-0.311	0.000	0.000	0.000	0.000
312	E	417	LEU	0	-0.036	-0.012	22.979	-0.707	-0.707	0.000	0.000	0.000	0.000
313	E	418	GLU	-1	-0.754	-0.842	23.407	-12.858	-12.858	0.000	0.000	0.000	0.000
314	E	419	ARG	1	1.033	1.004	25.892	9.641	9.641	0.000	0.000	0.000	0.000
315	E	420	ASN	0	-0.042	-0.037	24.983	0.310	0.310	0.000	0.000	0.000	0.000
316	E	421	LEU	0	0.023	0.017	19.831	-0.232	-0.232	0.000	0.000	0.000	0.000
317	E	422	LYS	1	0.827	0.899	23.191	10.117	10.117	0.000	0.000	0.000	0.000
318	E	423	VAL	0	0.025	0.013	26.082	0.076	0.076	0.000	0.000	0.000	0.000
319	E	424	TYR	0	-0.038	-0.021	17.311	-0.181	-0.181	0.000	0.000	0.000	0.000
320	E	425	ILE	0	0.016	0.005	20.887	-0.188	-0.188	0.000	0.000	0.000	0.000
321	E	426	LYS	1	0.944	0.978	22.944	9.905	9.905	0.000	0.000	0.000	0.000
322	E	427	THR	0	-0.027	-0.019	24.562	0.361	0.361	0.000	0.000	0.000	0.000
323	E	428	VAL	0	-0.027	-0.006	18.961	0.137	0.137	0.000	0.000	0.000	0.000
324	E	429	ALA	0	0.012	0.026	22.448	-0.213	-0.213	0.000	0.000	0.000	0.000
325	E	430	CYS	0	-0.032	-0.015	24.148	0.136	0.136	0.000	0.000	0.000	0.000
326	E	431	TYR	0	-0.025	-0.015	26.653	0.478	0.478	0.000	0.000	0.000	0.000
327	E	432	PRO	0	0.059	0.043	22.412	-0.104	-0.104	0.000	0.000	0.000	0.000
328	E	433	GLU	-1	-0.818	-0.900	23.882	-11.177	-11.177	0.000	0.000	0.000	0.000
329	E	434	LYS	1	0.804	0.902	26.109	10.814	10.814	0.000	0.000	0.000	0.000
330	E	435	THR	0	0.000	-0.013	20.479	0.016	0.016	0.000	0.000	0.000	0.000
331	E	436	THR	0	-0.029	-0.018	23.480	0.114	0.114	0.000	0.000	0.000	0.000
332	E	437	ARG	1	0.922	0.946	19.519	15.064	15.064	0.000	0.000	0.000	0.000
333	E	438	ARG	1	0.938	0.970	21.889	10.543	10.543	0.000	0.000	0.000	0.000
334	E	439	MET	0	-0.020	0.000	23.598	-0.109	-0.109	0.000	0.000	0.000	0.000
335	E	440	TYR	0	0.028	-0.008	13.750	-0.061	-0.061	0.000	0.000	0.000	0.000
336	E	441	ASN	0	-0.004	-0.018	19.690	-1.071	-1.071	0.000	0.000	0.000	0.000
337	E	442	LEU	0	-0.028	0.004	21.192	0.206	0.206	0.000	0.000	0.000	0.000
338	E	443	PHE	0	0.003	0.020	17.172	0.440	0.440	0.000	0.000	0.000	0.000
339	E	444	TRP	0	-0.013	-0.017	15.657	-0.937	-0.937	0.000	0.000	0.000	0.000
340	E	445	ARG	1	0.777	0.844	18.446	12.363	12.363	0.000	0.000	0.000	0.000
341	E	446	HIS	0	-0.054	-0.026	18.761	-0.143	-0.143	0.000	0.000	0.000	0.000
342	E	447	PHE	0	0.016	0.012	14.727	-0.371	-0.371	0.000	0.000	0.000	0.000
343	E	448	ARG	1	0.827	0.898	8.593	27.711	27.711	0.000	0.000	0.000	0.000
344	E	449	HIS	0	0.096	0.053	10.406	-0.082	-0.082	0.000	0.000	0.000	0.000
345	E	450	SER	0	0.048	0.025	6.642	0.166	0.166	0.000	0.000	0.000	0.000
346	E	451	GLU	-1	-0.779	-0.895	8.370	-23.006	-23.006	0.000	0.000	0.000	0.000
347	E	452	LYS	1	0.854	0.950	11.426	19.029	19.029	0.000	0.000	0.000	0.000
348	E	453	VAL	0	0.029	0.015	8.495	1.222	1.222	0.000	0.000	0.000	0.000
349	E	454	HIS	0	-0.016	-0.007	10.236	0.200	0.200	0.000	0.000	0.000	0.000
350	E	455	VAL	0	0.023	0.005	11.546	1.330	1.330	0.000	0.000	0.000	0.000
351	E	456	ASN	0	-0.032	-0.037	13.504	1.917	1.917	0.000	0.000	0.000	0.000
352	E	457	LEU	0	0.001	0.003	9.355	0.904	0.904	0.000	0.000	0.000	0.000
353	E	458	LEU	0	-0.018	0.000	13.588	0.905	0.905	0.000	0.000	0.000	0.000
354	E	459	LEU	0	0.004	-0.010	15.926	1.051	1.051	0.000	0.000	0.000	0.000
355	E	460	LEU	0	-0.042	-0.010	14.588	0.969	0.969	0.000	0.000	0.000	0.000
356	E	461	GLU	-1	-0.740	-0.846	15.897	-16.518	-16.518	0.000	0.000	0.000	0.000
357	E	462	ALA	0	0.028	0.035	18.750	0.796	0.796	0.000	0.000	0.000	0.000
358	E	463	ARG	1	0.810	0.881	21.530	13.206	13.206	0.000	0.000	0.000	0.000
359	E	464	MET	0	-0.042	-0.012	20.929	0.304	0.304	0.000	0.000	0.000	0.000
360	E	465	GLN	0	0.014	0.001	22.653	0.863	0.863	0.000	0.000	0.000	0.000
361	E	466	ALA	0	0.014	0.015	24.403	0.539	0.539	0.000	0.000	0.000	0.000
362	E	467	ALA	0	0.003	-0.010	26.569	0.498	0.498	0.000	0.000	0.000	0.000
363	E	468	LEU	0	-0.022	-0.011	25.158	0.471	0.471	0.000	0.000	0.000	0.000
364	E	469	LEU	0	0.018	0.006	27.719	0.393	0.393	0.000	0.000	0.000	0.000
365	E	470	TYR	0	-0.043	-0.033	30.061	0.537	0.537	0.000	0.000	0.000	0.000
366	E	471	ALA	0	-0.002	0.003	31.436	0.361	0.361	0.000	0.000	0.000	0.000
367	E	472	LEU	0	-0.015	0.000	29.005	0.311	0.311	0.000	0.000	0.000	0.000
368	E	473	ARG	1	0.891	0.990	33.277	8.849	8.849	0.000	0.000	0.000	0.000
369	E	474	ALA	0	-0.053	-0.020	35.866	0.305	0.305	0.000	0.000	0.000	0.000
370	E	475	ILE	0	-0.007	-0.023	34.032	0.258	0.258	0.000	0.000	0.000	0.000
371	E	476	THR	0	-0.014	-0.029	36.261	0.167	0.167	0.000	0.000	0.000	0.000
372	E	477	ARG	1	0.956	0.977	38.755	7.927	7.927	0.000	0.000	0.000	0.000
373	E	478	TYR	0	-0.039	-0.018	40.736	0.246	0.246	0.000	0.000	0.000	0.000
374	E	479	MET	0	-0.114	-0.056	39.290	0.039	0.039	0.000	0.000	0.000	0.000
375	E	480	THR	-1	-0.934	-0.940	42.770	-6.761	-6.761	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:66:GLY)