FMO DATABASE

FMODB ID: Z71QN

Calculation Name: 1MO2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MO2

Chain ID: A

ChEMBL ID:

UniProt ID: Q03133

Base Structure: X-ray

Registration Date: 2025-10-03

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3060975.601816
FMO2-HF: Nuclear repulsion	2964693.016755
FMO2-HF: Total energy	-96282.585061
FMO2-MP2: Total energy	-96562.076674

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:26:GLY)

Summations of interaction energy for fragment #1(A:26: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.
-190.133	-188.692	0.001	-0.551	-0.89	-0.002

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.895 / q_NPA : 0.934

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	28	SER	0	0.044	0.021	3.787	7.147	8.200	-0.006	-0.428	-0.619	-0.001
4	A	29	GLY	0	0.031	0.017	5.162	0.966	1.097	-0.001	-0.008	-0.121	0.000
158	A	183	LEU	0	-0.037	-0.038	3.526	-1.960	-1.703	0.008	-0.115	-0.150	-0.001
5	A	30	ARG	1	0.970	0.968	6.036	27.830	27.830	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.028	0.022	7.322	2.454	2.454	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.797	0.879	8.212	25.882	25.882	0.000	0.000	0.000	0.000
8	A	33	SER	0	0.020	0.000	9.909	1.426	1.426	0.000	0.000	0.000	0.000
9	A	34	TYR	0	0.017	0.002	12.162	1.592	1.592	0.000	0.000	0.000	0.000
10	A	35	LEU	0	0.036	0.032	10.993	1.224	1.224	0.000	0.000	0.000	0.000
11	A	36	ASP	-1	-0.826	-0.899	13.228	-20.476	-20.476	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.066	-0.039	15.886	1.182	1.182	0.000	0.000	0.000	0.000
13	A	38	LEU	0	-0.027	-0.004	16.493	0.899	0.899	0.000	0.000	0.000	0.000
14	A	39	ALA	0	0.001	0.002	18.310	0.802	0.802	0.000	0.000	0.000	0.000
15	A	40	GLY	0	-0.025	-0.012	20.022	0.690	0.690	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.029	-0.029	21.784	0.665	0.665	0.000	0.000	0.000	0.000
17	A	42	SER	0	0.029	0.011	22.979	0.503	0.503	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.893	-0.911	24.157	-12.273	-12.273	0.000	0.000	0.000	0.000
19	A	44	PHE	0	-0.100	-0.046	26.309	0.501	0.501	0.000	0.000	0.000	0.000
20	A	45	ARG	1	0.787	0.887	26.248	11.485	11.485	0.000	0.000	0.000	0.000
21	A	46	GLU	-1	-0.957	-0.970	30.129	-8.493	-8.493	0.000	0.000	0.000	0.000
22	A	47	HIS	0	-0.029	-0.029	26.494	-0.378	-0.378	0.000	0.000	0.000	0.000
23	A	48	PHE	0	0.002	0.014	30.435	0.257	0.257	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.906	-0.988	31.957	-9.226	-9.226	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.025	0.014	34.081	0.014	0.014	0.000	0.000	0.000	0.000
26	A	51	SER	0	-0.124	-0.041	36.731	0.316	0.316	0.000	0.000	0.000	0.000
27	A	52	ASP	-1	-0.825	-0.919	36.685	-8.390	-8.390	0.000	0.000	0.000	0.000
28	A	53	GLY	0	-0.001	-0.005	39.467	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	54	PHE	0	-0.012	-0.002	33.169	0.099	0.099	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.054	-0.030	37.317	0.061	0.061	0.000	0.000	0.000	0.000
31	A	56	LEU	0	0.023	0.020	32.313	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.858	-0.919	36.529	-7.693	-7.693	0.000	0.000	0.000	0.000
33	A	58	LEU	0	-0.039	-0.028	34.415	-0.296	-0.296	0.000	0.000	0.000	0.000
34	A	59	VAL	0	-0.005	-0.002	34.589	0.216	0.216	0.000	0.000	0.000	0.000
35	A	60	ASP	-1	-0.844	-0.908	36.261	-7.962	-7.962	0.000	0.000	0.000	0.000
36	A	61	MET	0	-0.070	-0.033	32.572	0.013	0.013	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.047	-0.034	37.420	0.056	0.056	0.000	0.000	0.000	0.000
38	A	63	ASP	-1	-0.880	-0.932	39.900	-7.292	-7.292	0.000	0.000	0.000	0.000
39	A	64	GLY	0	0.036	0.012	42.813	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	65	PRO	0	-0.044	-0.027	44.285	0.012	0.012	0.000	0.000	0.000	0.000
41	A	66	GLY	0	0.035	0.039	42.796	0.080	0.080	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.820	-0.911	43.738	-7.198	-7.198	0.000	0.000	0.000	0.000
43	A	68	VAL	0	-0.009	0.012	38.093	0.013	0.013	0.000	0.000	0.000	0.000
44	A	69	THR	0	-0.021	-0.007	38.517	0.093	0.093	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.013	-0.009	32.970	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	71	ILE	0	0.022	0.020	32.487	0.004	0.004	0.000	0.000	0.000	0.000
47	A	72	CYS	0	-0.059	-0.023	29.738	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	73	CYS	0	-0.015	0.002	26.656	0.217	0.217	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.039	-0.005	25.870	-0.415	-0.415	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.005	-0.019	21.733	-0.163	-0.163	0.000	0.000	0.000	0.000
51	A	76	THR	0	-0.007	-0.021	18.862	0.091	0.091	0.000	0.000	0.000	0.000
52	A	77	ALA	0	0.017	0.018	17.588	-0.485	-0.485	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.026	0.005	18.026	0.652	0.652	0.000	0.000	0.000	0.000
54	A	79	ILE	0	-0.010	0.000	19.910	0.738	0.738	0.000	0.000	0.000	0.000
55	A	80	SER	0	0.022	0.014	21.995	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	81	GLY	0	0.059	0.031	23.661	0.343	0.343	0.000	0.000	0.000	0.000
57	A	82	PRO	0	0.004	-0.018	27.148	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	83	HIS	0	-0.015	-0.011	25.721	0.304	0.304	0.000	0.000	0.000	0.000
59	A	84	GLU	-1	-0.726	-0.846	24.217	-12.784	-12.784	0.000	0.000	0.000	0.000
60	A	85	PHE	0	0.011	0.001	26.293	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	THR	0	-0.037	-0.009	29.901	0.428	0.428	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.898	0.942	29.213	10.557	10.557	0.000	0.000	0.000	0.000
63	A	88	LEU	0	0.024	0.023	29.896	0.211	0.211	0.000	0.000	0.000	0.000
64	A	89	ALA	0	0.044	0.013	32.507	0.250	0.250	0.000	0.000	0.000	0.000
65	A	90	GLY	0	-0.060	-0.033	35.126	0.311	0.311	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.016	0.009	34.891	0.255	0.255	0.000	0.000	0.000	0.000
67	A	92	LEU	0	-0.001	0.000	34.689	0.159	0.159	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.924	0.982	38.175	8.091	8.091	0.000	0.000	0.000	0.000
69	A	94	GLY	0	-0.036	-0.020	41.070	0.087	0.087	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.053	-0.017	40.101	0.166	0.166	0.000	0.000	0.000	0.000
71	A	96	ALA	0	0.005	-0.012	38.938	0.147	0.147	0.000	0.000	0.000	0.000
72	A	97	PRO	0	-0.039	-0.007	39.763	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	98	VAL	0	-0.025	0.002	34.267	-0.177	-0.177	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.821	0.890	35.543	8.133	8.133	0.000	0.000	0.000	0.000
75	A	100	ALA	0	-0.010	0.001	31.421	-0.249	-0.249	0.000	0.000	0.000	0.000
76	A	101	VAL	0	0.042	0.013	30.040	0.282	0.282	0.000	0.000	0.000	0.000
77	A	102	PRO	0	-0.005	0.002	29.403	-0.456	-0.456	0.000	0.000	0.000	0.000
78	A	103	GLN	0	0.027	0.007	24.229	0.225	0.225	0.000	0.000	0.000	0.000
79	A	104	PRO	0	-0.017	0.013	27.469	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.077	0.029	28.047	-0.334	-0.334	0.000	0.000	0.000	0.000
81	A	106	TYR	0	-0.051	-0.043	20.640	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.867	-0.918	27.056	-10.433	-10.433	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.880	-0.937	30.457	-9.789	-9.789	0.000	0.000	0.000	0.000
84	A	109	GLY	0	-0.067	-0.031	32.643	0.256	0.256	0.000	0.000	0.000	0.000
85	A	110	GLU	-1	-0.852	-0.913	30.812	-9.795	-9.795	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.007	0.011	31.184	-0.316	-0.316	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.001	-0.004	25.229	-0.219	-0.219	0.000	0.000	0.000	0.000
88	A	113	PRO	0	-0.029	0.009	26.072	0.269	0.269	0.000	0.000	0.000	0.000
89	A	114	SER	0	-0.008	-0.021	27.151	-0.449	-0.449	0.000	0.000	0.000	0.000
90	A	115	SER	0	-0.038	-0.031	26.374	-0.289	-0.289	0.000	0.000	0.000	0.000
91	A	116	MET	0	0.039	0.008	22.385	0.216	0.216	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.016	-0.010	26.337	0.186	0.186	0.000	0.000	0.000	0.000
93	A	118	ALA	0	0.011	0.032	29.933	0.273	0.273	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.019	0.011	26.318	0.245	0.245	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.016	0.008	28.736	0.192	0.192	0.000	0.000	0.000	0.000
96	A	121	ALA	0	0.022	0.014	30.400	0.248	0.248	0.000	0.000	0.000	0.000
97	A	122	VAL	0	0.044	0.023	33.111	0.236	0.236	0.000	0.000	0.000	0.000
98	A	123	GLN	0	-0.061	-0.049	28.046	0.129	0.129	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.024	0.006	33.513	0.180	0.180	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.862	-0.916	35.543	-7.970	-7.970	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.048	-0.029	35.912	0.252	0.252	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.002	0.011	35.026	0.179	0.179	0.000	0.000	0.000	0.000
103	A	128	ILE	0	-0.002	-0.008	38.055	0.218	0.218	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.818	0.915	39.245	8.041	8.041	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.100	-0.049	40.236	0.240	0.240	0.000	0.000	0.000	0.000
106	A	131	GLN	0	0.004	-0.025	40.093	-0.231	-0.231	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.005	0.012	42.561	0.181	0.181	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.913	-0.942	44.724	-6.842	-6.842	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.793	0.881	42.627	7.273	7.273	0.000	0.000	0.000	0.000
110	A	135	PRO	0	0.025	0.019	41.686	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	136	PHE	0	0.042	0.019	35.544	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.002	0.015	33.285	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	138	VAL	0	0.009	0.011	29.295	0.038	0.038	0.000	0.000	0.000	0.000
114	A	139	ALA	0	0.031	0.010	28.444	-0.225	-0.225	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.039	0.009	24.926	0.035	0.035	0.000	0.000	0.000	0.000
116	A	141	HIS	0	-0.039	-0.011	22.282	0.025	0.025	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.009	-0.006	18.051	-1.096	-1.096	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.070	0.032	17.855	-0.171	-0.171	0.000	0.000	0.000	0.000
119	A	144	GLY	0	0.056	0.041	18.849	0.056	0.056	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.041	-0.012	20.229	0.547	0.547	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.007	-0.010	17.585	0.515	0.515	0.000	0.000	0.000	0.000
122	A	147	MET	0	0.030	0.028	21.728	0.197	0.197	0.000	0.000	0.000	0.000
123	A	148	ALA	0	0.038	0.012	24.370	0.518	0.518	0.000	0.000	0.000	0.000
124	A	149	TYR	0	-0.008	-0.011	24.532	0.426	0.426	0.000	0.000	0.000	0.000
125	A	150	ALA	0	-0.009	0.003	25.268	0.388	0.388	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.012	0.011	27.077	0.409	0.409	0.000	0.000	0.000	0.000
127	A	152	ALA	0	-0.003	-0.009	29.436	0.400	0.400	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.056	-0.037	28.706	0.257	0.257	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.781	-0.885	31.199	-8.821	-8.821	0.000	0.000	0.000	0.000
130	A	155	LEU	0	-0.022	-0.020	33.164	0.328	0.328	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.052	-0.019	33.931	0.313	0.313	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.945	-0.972	33.631	-9.015	-9.015	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.689	0.835	36.429	8.661	8.661	0.000	0.000	0.000	0.000
134	A	159	GLY	0	-0.028	-0.017	39.075	0.258	0.258	0.000	0.000	0.000	0.000
135	A	160	HIS	0	-0.061	-0.026	39.429	0.154	0.154	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.015	0.005	36.959	-0.215	-0.215	0.000	0.000	0.000	0.000
137	A	162	PRO	0	-0.016	0.006	33.407	0.165	0.165	0.000	0.000	0.000	0.000
138	A	163	ARG	1	0.808	0.869	36.605	7.627	7.627	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.045	0.021	33.869	0.045	0.045	0.000	0.000	0.000	0.000
140	A	165	VAL	0	-0.034	-0.012	27.444	0.008	0.008	0.000	0.000	0.000	0.000
141	A	166	VAL	0	0.008	-0.001	28.546	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.025	-0.011	22.437	-0.255	-0.255	0.000	0.000	0.000	0.000
143	A	168	ILE	0	-0.004	-0.002	24.440	0.061	0.061	0.000	0.000	0.000	0.000
144	A	169	ASP	-1	-0.859	-0.917	18.390	-17.474	-17.474	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.029	0.011	18.940	0.501	0.501	0.000	0.000	0.000	0.000
146	A	171	TYR	0	-0.079	-0.064	14.337	-1.097	-1.097	0.000	0.000	0.000	0.000
147	A	172	PRO	0	0.062	0.036	14.129	0.872	0.872	0.000	0.000	0.000	0.000
148	A	173	PRO	0	0.025	0.015	15.573	-0.902	-0.902	0.000	0.000	0.000	0.000
149	A	174	GLY	0	0.015	0.021	13.361	0.067	0.067	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.037	0.008	9.201	-1.569	-1.569	0.000	0.000	0.000	0.000
151	A	176	GLN	0	-0.026	-0.028	5.127	-8.769	-8.769	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.861	-0.948	8.529	-19.839	-19.839	0.000	0.000	0.000	0.000
153	A	178	ALA	0	0.029	0.027	10.880	0.382	0.382	0.000	0.000	0.000	0.000
154	A	179	MET	0	-0.022	-0.011	4.982	-2.055	-2.055	0.000	0.000	0.000	0.000
155	A	180	ASN	0	-0.058	-0.031	6.949	-4.182	-4.182	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.073	0.033	8.003	0.420	0.420	0.000	0.000	0.000	0.000
157	A	182	TRP	0	0.037	0.030	7.554	-0.547	-0.547	0.000	0.000	0.000	0.000
159	A	184	GLU	-1	-0.891	-0.919	7.875	-22.758	-22.758	0.000	0.000	0.000	0.000
160	A	185	GLU	-1	-0.831	-0.901	10.673	-18.160	-18.160	0.000	0.000	0.000	0.000
161	A	186	LEU	0	-0.011	-0.007	10.020	0.990	0.990	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.130	-0.068	9.140	0.482	0.482	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.026	0.019	11.909	1.185	1.185	0.000	0.000	0.000	0.000
164	A	189	THR	0	-0.003	0.006	14.577	1.544	1.544	0.000	0.000	0.000	0.000
165	A	190	LEU	0	-0.042	-0.025	14.390	-1.151	-1.151	0.000	0.000	0.000	0.000
166	A	191	PHE	0	-0.070	-0.035	13.851	0.252	0.252	0.000	0.000	0.000	0.000
167	A	192	ASP	-1	-0.869	-0.933	16.501	-15.953	-15.953	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.849	0.901	12.158	21.908	21.908	0.000	0.000	0.000	0.000
169	A	194	GLU	-1	-0.929	-0.959	19.042	-15.119	-15.119	0.000	0.000	0.000	0.000
170	A	195	THR	0	-0.040	-0.009	20.774	0.701	0.701	0.000	0.000	0.000	0.000
171	A	196	VAL	0	-0.041	-0.017	22.936	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.813	0.904	19.069	14.785	14.785	0.000	0.000	0.000	0.000
173	A	198	MET	0	-0.006	-0.008	21.231	0.583	0.583	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.799	-0.898	22.806	-12.024	-12.024	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.871	-0.942	23.730	-12.214	-12.214	0.000	0.000	0.000	0.000
176	A	201	THR	0	-0.035	0.004	24.668	-0.390	-0.390	0.000	0.000	0.000	0.000
177	A	202	ARG	1	0.829	0.894	23.088	11.560	11.560	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.051	-0.019	18.364	-0.805	-0.805	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.011	-0.036	20.089	-0.469	-0.469	0.000	0.000	0.000	0.000
180	A	205	ALA	0	0.023	0.031	22.050	-0.265	-0.265	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.017	-0.005	15.502	-0.359	-0.359	0.000	0.000	0.000	0.000
182	A	207	GLY	0	0.012	0.000	17.447	-0.708	-0.708	0.000	0.000	0.000	0.000
183	A	208	ALA	0	-0.015	-0.011	18.520	-0.321	-0.321	0.000	0.000	0.000	0.000
184	A	209	TYR	0	0.008	-0.035	20.549	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.848	-0.887	13.653	-21.705	-21.705	0.000	0.000	0.000	0.000
186	A	211	ARG	1	0.848	0.917	16.772	13.528	13.528	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.035	-0.010	18.219	0.265	0.265	0.000	0.000	0.000	0.000
188	A	213	THR	0	-0.037	-0.055	17.812	-0.206	-0.206	0.000	0.000	0.000	0.000
189	A	214	GLY	0	0.026	0.021	15.207	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	215	GLN	0	-0.064	-0.030	16.001	-0.730	-0.730	0.000	0.000	0.000	0.000
191	A	216	TRP	0	0.038	0.027	18.413	0.391	0.391	0.000	0.000	0.000	0.000
192	A	217	ARG	1	0.821	0.899	16.563	15.959	15.959	0.000	0.000	0.000	0.000
193	A	218	PRO	0	0.021	0.036	20.509	0.634	0.634	0.000	0.000	0.000	0.000
194	A	219	ARG	1	0.938	0.960	23.607	10.103	10.103	0.000	0.000	0.000	0.000
195	A	220	GLU	-1	-0.860	-0.933	26.515	-11.044	-11.044	0.000	0.000	0.000	0.000
196	A	221	THR	0	-0.029	-0.032	29.038	0.396	0.396	0.000	0.000	0.000	0.000
197	A	222	GLY	0	0.002	0.001	31.241	-0.132	-0.132	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.021	0.007	31.556	0.221	0.221	0.000	0.000	0.000	0.000
199	A	224	PRO	0	0.052	0.045	31.572	-0.347	-0.347	0.000	0.000	0.000	0.000
200	A	225	THR	0	0.013	-0.015	26.735	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.004	0.012	29.086	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	227	LEU	0	-0.036	-0.015	21.464	-0.283	-0.283	0.000	0.000	0.000	0.000
203	A	228	VAL	0	0.011	-0.009	25.603	0.168	0.168	0.000	0.000	0.000	0.000
204	A	229	SER	0	-0.012	-0.015	22.221	-0.585	-0.585	0.000	0.000	0.000	0.000
205	A	230	ALA	0	-0.024	-0.013	23.187	0.338	0.338	0.000	0.000	0.000	0.000
206	A	231	GLY	0	0.016	0.015	20.233	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.895	-0.960	19.356	-13.434	-13.434	0.000	0.000	0.000	0.000
208	A	233	PRO	0	-0.057	-0.049	19.796	-0.496	-0.496	0.000	0.000	0.000	0.000
209	A	234	MET	0	0.030	0.012	20.611	-0.528	-0.528	0.000	0.000	0.000	0.000
210	A	235	GLY	0	-0.017	0.006	20.589	0.048	0.048	0.000	0.000	0.000	0.000
211	A	236	PRO	0	-0.039	-0.015	15.902	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	237	TRP	0	0.019	0.006	16.001	0.870	0.870	0.000	0.000	0.000	0.000
213	A	238	PRO	0	-0.039	-0.036	17.200	-0.363	-0.363	0.000	0.000	0.000	0.000
214	A	239	ASP	-1	-0.931	-0.936	13.827	-19.630	-19.630	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.971	-1.004	13.882	-20.732	-20.732	0.000	0.000	0.000	0.000
216	A	241	SER	0	-0.062	-0.018	11.712	-1.569	-1.569	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.021	-0.029	13.281	-0.362	-0.362	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.810	0.920	13.004	18.252	18.252	0.000	0.000	0.000	0.000
219	A	244	PRO	0	-0.030	-0.023	12.608	1.371	1.371	0.000	0.000	0.000	0.000
220	A	245	THR	0	0.000	0.001	15.577	0.023	0.023	0.000	0.000	0.000	0.000
221	A	246	TRP	0	0.012	0.012	18.871	-0.668	-0.668	0.000	0.000	0.000	0.000
222	A	247	PRO	0	-0.002	-0.002	19.794	0.379	0.379	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.020	-0.004	22.543	0.122	0.122	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.946	-0.965	26.342	-9.910	-9.910	0.000	0.000	0.000	0.000
225	A	250	HIS	1	0.790	0.891	23.383	12.617	12.617	0.000	0.000	0.000	0.000
226	A	251	ASP	-1	-0.809	-0.866	28.467	-9.876	-9.876	0.000	0.000	0.000	0.000
227	A	252	THR	0	-0.041	-0.038	24.713	-0.658	-0.658	0.000	0.000	0.000	0.000
228	A	253	VAL	0	-0.015	0.004	27.290	0.393	0.393	0.000	0.000	0.000	0.000
229	A	254	ALA	0	0.001	0.009	25.869	-0.427	-0.427	0.000	0.000	0.000	0.000
230	A	255	VAL	0	-0.054	-0.038	26.044	0.562	0.562	0.000	0.000	0.000	0.000
231	A	256	PRO	0	0.007	0.002	25.019	-0.205	-0.205	0.000	0.000	0.000	0.000
232	A	257	GLY	0	0.092	0.056	26.067	0.014	0.014	0.000	0.000	0.000	0.000
233	A	258	ASP	-1	-0.916	-0.961	25.772	-11.969	-11.969	0.000	0.000	0.000	0.000
234	A	259	HIS	0	-0.062	-0.046	29.216	0.358	0.358	0.000	0.000	0.000	0.000
235	A	260	PHE	0	-0.068	-0.028	32.867	0.110	0.110	0.000	0.000	0.000	0.000
236	A	261	THR	0	-0.004	0.001	36.635	0.192	0.192	0.000	0.000	0.000	0.000
237	A	262	MET	0	-0.005	-0.009	37.026	0.243	0.243	0.000	0.000	0.000	0.000
238	A	263	VAL	0	-0.002	0.020	31.610	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	264	GLN	0	-0.021	-0.031	32.373	0.122	0.122	0.000	0.000	0.000	0.000
240	A	265	GLU	-1	-0.844	-0.923	30.304	-10.698	-10.698	0.000	0.000	0.000	0.000
241	A	266	HIS	0	0.028	0.029	25.120	0.789	0.789	0.000	0.000	0.000	0.000
242	A	267	ALA	0	0.026	0.007	30.230	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	268	ASP	-1	-0.847	-0.938	31.057	-8.939	-8.939	0.000	0.000	0.000	0.000
244	A	269	ALA	0	-0.018	-0.009	31.919	0.188	0.188	0.000	0.000	0.000	0.000
245	A	270	ILE	0	-0.002	0.005	27.122	0.053	0.053	0.000	0.000	0.000	0.000
246	A	271	ALA	0	0.017	0.002	31.114	0.092	0.092	0.000	0.000	0.000	0.000
247	A	272	ARG	1	0.932	0.969	34.020	8.846	8.846	0.000	0.000	0.000	0.000
248	A	273	HIS	0	-0.060	-0.043	32.256	0.308	0.308	0.000	0.000	0.000	0.000
249	A	274	ILE	0	-0.012	0.001	30.118	0.018	0.018	0.000	0.000	0.000	0.000
250	A	275	ASP	-1	-0.912	-0.961	33.959	-7.846	-7.846	0.000	0.000	0.000	0.000
251	A	276	ALA	0	-0.033	-0.026	37.027	0.140	0.140	0.000	0.000	0.000	0.000
252	A	277	TRP	0	-0.063	-0.044	32.677	0.080	0.080	0.000	0.000	0.000	0.000
253	A	278	LEU	0	-0.046	-0.027	36.011	0.045	0.045	0.000	0.000	0.000	0.000
254	A	279	GLY	0	-0.062	-0.017	38.555	0.197	0.197	0.000	0.000	0.000	0.000
255	A	280	GLY	-1	-1.001	-0.987	39.815	-7.789	-7.789	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)