FMO DATABASE

FMODB ID: VRG21

Calculation Name: 3NXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NXH

Chain ID: A

ChEMBL ID:

UniProt ID: P96499

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2689383.116148
FMO2-HF: Nuclear repulsion	2601971.395372
FMO2-HF: Total energy	-87411.720776
FMO2-MP2: Total energy	-87667.453123

3D Structure

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:72:MET)

Summations of interaction energy for fragment #1(A:72:MET)

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.
-7.836	-3.385	11.1	-3.692	-11.857	-0.023

Interaction energy analysis for fragmet #1(A:72:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.012

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	74	LYS	1	0.962	0.961	2.527	-2.085	0.692	1.455	-1.880	-2.353	-0.014
4	A	75	LYS	1	0.907	0.949	4.646	1.273	1.480	-0.001	-0.014	-0.192	0.000
5	A	76	PRO	0	0.087	0.049	5.600	-0.538	-0.538	0.000	0.000	0.000	0.000
6	A	77	PHE	0	-0.055	-0.024	4.272	0.006	0.232	0.000	-0.019	-0.207	0.000
7	A	78	SER	0	0.056	0.003	8.520	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	79	ILE	0	-0.033	-0.016	7.794	0.124	0.124	0.000	0.000	0.000	0.000
9	A	80	LEU	0	0.017	0.008	11.917	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	81	PHE	0	0.003	-0.013	11.558	0.055	0.055	0.000	0.000	0.000	0.000
11	A	82	MET	0	-0.068	-0.035	16.739	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	83	GLY	0	0.035	0.032	20.252	0.014	0.014	0.000	0.000	0.000	0.000
13	A	84	ILE	0	-0.039	-0.040	22.735	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	85	GLU	-1	-0.800	-0.897	25.681	0.009	0.009	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.816	-0.902	28.221	0.047	0.047	0.000	0.000	0.000	0.000
16	A	87	TYR	0	0.092	0.059	21.715	0.005	0.005	0.000	0.000	0.000	0.000
17	A	88	ALA	0	-0.010	-0.011	27.104	0.007	0.007	0.000	0.000	0.000	0.000
18	A	89	THR	0	-0.062	0.037	28.372	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.887	0.922	31.065	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	91	GLY	0	0.055	0.035	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	92	GLN	0	-0.009	-0.017	34.532	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	93	LYS	1	0.850	0.894	33.187	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	94	GLY	0	0.000	-0.021	31.229	0.001	0.001	0.000	0.000	0.000	0.000
24	A	95	ARG	1	0.788	0.880	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	96	SER	0	0.081	0.050	24.847	0.004	0.004	0.000	0.000	0.000	0.000
26	A	97	ASP	-1	-0.989	-0.990	26.089	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	98	SER	0	-0.009	-0.013	22.058	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	99	LEU	0	-0.013	-0.009	21.082	0.016	0.016	0.000	0.000	0.000	0.000
29	A	100	ILE	0	0.013	0.016	16.886	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	101	VAL	0	0.021	0.020	15.134	0.019	0.019	0.000	0.000	0.000	0.000
31	A	102	VAL	0	0.002	0.006	10.625	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	103	THR	0	-0.008	-0.017	11.296	0.053	0.053	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.009	-0.010	5.785	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	105	ASP	-1	-0.778	-0.886	8.008	-1.495	-1.495	0.000	0.000	0.000	0.000
35	A	106	PRO	0	0.028	0.012	3.567	-0.343	-0.051	0.007	-0.048	-0.252	0.000
36	A	107	LYS	1	0.909	0.958	6.001	1.370	1.370	0.000	0.000	0.000	0.000
37	A	108	ASN	0	-0.065	-0.028	8.293	0.281	0.281	0.000	0.000	0.000	0.000
38	A	109	LYS	1	0.848	0.940	8.686	1.685	1.685	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.016	0.014	9.911	0.220	0.220	0.000	0.000	0.000	0.000
40	A	111	MET	0	-0.003	0.016	9.191	-0.152	-0.152	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.852	0.946	12.118	0.577	0.577	0.000	0.000	0.000	0.000
42	A	113	MET	0	0.019	0.008	14.174	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	114	LEU	0	0.004	0.012	16.647	0.018	0.018	0.000	0.000	0.000	0.000
44	A	115	SER	0	0.019	0.002	19.469	0.008	0.008	0.000	0.000	0.000	0.000
45	A	116	ILE	0	-0.056	-0.020	21.315	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	117	PRO	0	0.048	0.033	24.279	0.011	0.011	0.000	0.000	0.000	0.000
47	A	118	ARG	1	0.987	1.037	27.665	0.043	0.043	0.000	0.000	0.000	0.000
48	A	119	ASP	-1	-0.908	-0.975	28.823	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	120	THR	0	-0.024	-0.072	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	121	ARG	1	0.820	0.897	30.624	0.049	0.049	0.000	0.000	0.000	0.000
51	A	122	VAL	0	0.018	0.006	27.831	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	123	GLN	0	-0.026	-0.023	30.948	0.002	0.002	0.000	0.000	0.000	0.000
53	A	124	LEU	0	-0.038	-0.025	29.239	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	125	ALA	0	0.053	0.057	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	126	GLY	0	0.013	0.010	28.156	0.003	0.003	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.816	-0.880	31.121	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	128	THR	0	-0.053	-0.037	33.434	0.001	0.001	0.000	0.000	0.000	0.000
58	A	129	THR	0	-0.087	-0.036	35.067	0.002	0.002	0.000	0.000	0.000	0.000
59	A	130	GLY	0	-0.027	-0.026	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	131	SER	0	-0.052	-0.038	35.266	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.836	0.916	37.717	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	133	THR	0	0.014	0.015	34.470	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.841	0.929	34.059	0.006	0.006	0.000	0.000	0.000	0.000
64	A	135	ILE	0	0.051	0.034	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	136	ASN	0	0.074	0.036	25.236	0.006	0.006	0.000	0.000	0.000	0.000
66	A	137	ALA	0	-0.039	-0.020	28.260	0.002	0.002	0.000	0.000	0.000	0.000
67	A	138	ALA	0	0.032	-0.007	26.484	0.006	0.006	0.000	0.000	0.000	0.000
68	A	139	TYR	0	-0.007	0.025	22.744	0.002	0.002	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.062	-0.019	27.015	0.007	0.007	0.000	0.000	0.000	0.000
70	A	141	LYS	1	0.892	0.941	30.389	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.090	0.031	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	143	GLY	0	-0.006	0.019	25.774	0.012	0.012	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.948	0.941	17.533	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	145	ASP	-1	-0.848	-0.937	20.435	0.150	0.150	0.000	0.000	0.000	0.000
75	A	146	GLU	-1	-0.780	-0.873	22.127	0.022	0.022	0.000	0.000	0.000	0.000
76	A	147	THR	0	-0.089	-0.053	22.237	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	148	VAL	0	0.029	-0.004	17.769	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	149	GLU	-1	-0.871	-0.917	20.394	0.013	0.013	0.000	0.000	0.000	0.000
79	A	150	THR	0	-0.059	-0.036	22.549	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	151	VAL	0	-0.023	-0.027	19.615	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	152	GLU	-1	-0.810	-0.885	17.587	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	153	ASN	0	0.004	0.002	20.688	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	154	PHE	0	-0.041	-0.016	24.050	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	155	LEU	0	-0.015	-0.025	18.899	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	156	GLN	0	-0.104	-0.052	21.156	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	157	ILE	0	-0.007	-0.001	15.603	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	158	PRO	0	0.025	0.022	14.465	0.028	0.028	0.000	0.000	0.000	0.000
88	A	159	ILE	0	-0.028	-0.006	14.412	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.898	-0.941	9.811	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.793	0.902	6.612	-0.943	-0.943	0.000	0.000	0.000	0.000
91	A	162	TYR	0	0.041	0.025	11.010	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	163	VAL	0	-0.016	-0.012	12.819	0.080	0.080	0.000	0.000	0.000	0.000
93	A	164	THR	0	-0.029	-0.002	15.330	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	165	VAL	0	0.009	0.013	19.023	0.022	0.022	0.000	0.000	0.000	0.000
95	A	166	ASP	-1	-0.795	-0.903	20.913	0.051	0.051	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.014	-0.011	24.341	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	168	ASP	-1	-0.853	-0.925	26.845	0.036	0.036	0.000	0.000	0.000	0.000
98	A	169	GLY	0	0.030	0.006	23.103	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	170	PHE	0	-0.006	0.026	21.282	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	171	LYS	1	0.919	0.962	22.711	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	172	ASP	-1	-0.910	-0.940	22.659	0.076	0.076	0.000	0.000	0.000	0.000
102	A	173	VAL	0	0.058	0.025	17.480	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.030	-0.005	20.215	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	175	ASN	0	0.017	0.000	21.948	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.893	-0.945	19.926	0.061	0.061	0.000	0.000	0.000	0.000
106	A	177	VAL	0	-0.091	-0.035	16.723	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	178	GLY	0	-0.046	-0.022	19.551	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	179	GLY	0	-0.004	0.010	22.624	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	180	ILE	0	-0.098	-0.061	20.422	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	181	ASP	-1	-0.862	-0.930	23.326	-0.122	-0.122	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.096	-0.080	23.948	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	184	VAL	0	0.044	0.025	29.822	0.001	0.001	0.000	0.000	0.000	0.000
113	A	185	PRO	0	-0.055	-0.029	31.338	0.003	0.003	0.000	0.000	0.000	0.000
114	A	206	GLU	-1	-0.916	-0.908	28.919	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	207	MET	0	-0.050	-0.033	29.515	0.007	0.007	0.000	0.000	0.000	0.000
116	A	208	HIS	0	-0.025	-0.015	25.160	0.003	0.003	0.000	0.000	0.000	0.000
117	A	209	LEU	0	0.024	0.000	26.691	0.004	0.004	0.000	0.000	0.000	0.000
118	A	210	ASN	0	0.001	0.009	26.775	0.003	0.003	0.000	0.000	0.000	0.000
119	A	211	GLY	0	0.085	0.043	25.934	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	212	GLU	-1	-0.949	-0.986	26.915	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	213	GLU	-1	-0.914	-0.954	29.713	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	214	ALA	0	0.073	0.016	25.240	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	215	LEU	0	-0.038	-0.042	26.565	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	216	ALA	0	-0.014	-0.011	27.598	0.001	0.001	0.000	0.000	0.000	0.000
125	A	217	TYR	0	-0.149	-0.041	26.858	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	218	ALA	0	-0.057	-0.031	27.100	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	228	ASP	-1	-0.830	-0.947	29.497	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	229	PHE	0	-0.022	-0.027	28.396	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	230	GLY	0	0.032	0.039	30.283	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	231	ARG	1	0.888	0.926	29.325	0.039	0.039	0.000	0.000	0.000	0.000
131	A	232	ASN	0	0.004	0.011	25.902	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	233	ASP	-1	-0.897	-0.946	24.654	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.913	0.955	25.081	0.064	0.064	0.000	0.000	0.000	0.000
134	A	235	GLN	0	0.074	0.040	22.649	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	236	LYS	1	0.985	0.997	20.139	0.176	0.176	0.000	0.000	0.000	0.000
136	A	237	GLN	0	-0.025	0.010	20.167	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	238	ILE	0	0.042	0.027	20.447	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.016	-0.007	15.087	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	240	ASN	0	0.015	-0.025	16.742	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	241	ALA	0	0.015	0.034	17.650	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.017	0.006	15.133	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	243	ILE	0	-0.030	-0.035	12.205	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	244	ASP	-1	-0.763	-0.879	13.849	-0.398	-0.398	0.000	0.000	0.000	0.000
144	A	245	ARG	1	0.783	0.892	16.551	0.126	0.126	0.000	0.000	0.000	0.000
145	A	246	MET	0	-0.100	-0.029	11.969	0.037	0.037	0.000	0.000	0.000	0.000
146	A	247	SER	0	-0.108	-0.110	12.064	0.005	0.005	0.000	0.000	0.000	0.000
147	A	256	ASP	-1	-0.870	-0.943	13.625	0.116	0.116	0.000	0.000	0.000	0.000
148	A	257	LYS	1	0.871	0.917	14.690	-0.219	-0.219	0.000	0.000	0.000	0.000
149	A	258	ILE	0	0.078	0.040	15.683	0.017	0.017	0.000	0.000	0.000	0.000
150	A	259	ALA	0	-0.017	0.000	12.152	0.006	0.006	0.000	0.000	0.000	0.000
151	A	260	GLU	-1	-0.928	-0.978	14.141	0.465	0.465	0.000	0.000	0.000	0.000
152	A	261	LYS	1	0.763	0.881	15.885	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	262	ALA	0	0.043	0.004	16.076	0.004	0.004	0.000	0.000	0.000	0.000
154	A	263	SER	0	-0.075	-0.035	13.437	0.020	0.020	0.000	0.000	0.000	0.000
155	A	264	GLU	-1	-0.950	-0.965	15.505	0.352	0.352	0.000	0.000	0.000	0.000
156	A	265	ASN	0	0.006	0.011	18.469	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	266	VAL	0	-0.040	-0.018	15.309	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	267	GLU	-1	-0.871	-0.925	17.655	0.193	0.193	0.000	0.000	0.000	0.000
159	A	268	THR	0	0.010	-0.020	12.190	0.020	0.020	0.000	0.000	0.000	0.000
160	A	269	ASN	0	0.000	0.009	11.475	0.031	0.031	0.000	0.000	0.000	0.000
161	A	270	ILE	0	-0.040	-0.020	6.651	0.228	0.228	0.000	0.000	0.000	0.000
162	A	271	ARG	1	0.917	0.964	3.682	-2.696	-2.499	0.000	-0.025	-0.172	0.000
163	A	272	ILE	0	0.126	0.053	7.397	0.305	0.305	0.000	0.000	0.000	0.000
164	A	273	THR	0	-0.040	-0.027	4.604	0.171	0.271	-0.001	-0.010	-0.088	0.000
165	A	274	GLU	-1	-0.830	-0.936	2.618	0.940	1.470	4.021	-1.763	-2.788	0.002
166	A	275	GLY	0	0.078	0.047	3.790	-0.295	-1.154	0.054	1.536	-0.730	-0.006
167	A	276	LEU	0	0.024	0.008	6.459	-0.578	-0.578	0.000	0.000	0.000	0.000
168	A	277	ALA	0	-0.049	-0.033	2.672	-1.206	-1.397	2.912	-0.815	-1.905	0.000
169	A	278	LEU	0	-0.028	-0.020	2.280	-3.454	-2.835	2.154	-0.477	-2.296	-0.005
170	A	279	GLN	0	0.115	0.064	4.014	-0.094	0.033	0.002	-0.043	-0.086	0.000
171	A	280	GLN	0	-0.022	-0.004	6.605	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	281	ILE	0	-0.092	-0.051	2.666	-0.464	-0.038	0.497	-0.134	-0.788	0.000
173	A	282	TYR	0	-0.085	-0.098	5.190	0.071	0.071	0.000	0.000	0.000	0.000
174	A	283	SER	0	0.051	0.056	8.481	0.217	0.217	0.000	0.000	0.000	0.000
175	A	284	GLY	0	0.004	0.039	11.427	0.126	0.126	0.000	0.000	0.000	0.000
176	A	285	PHE	0	0.017	-0.032	12.015	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	286	THR	0	0.024	0.015	11.559	0.036	0.036	0.000	0.000	0.000	0.000
178	A	287	SER	0	-0.010	0.026	13.877	0.039	0.039	0.000	0.000	0.000	0.000
179	A	288	LYS	1	0.949	0.979	16.674	0.267	0.267	0.000	0.000	0.000	0.000
180	A	289	LYS	1	0.816	0.911	15.975	0.578	0.578	0.000	0.000	0.000	0.000
181	A	290	ILE	0	-0.029	0.001	14.004	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	291	ASP	-1	-0.834	-0.901	16.289	-0.329	-0.329	0.000	0.000	0.000	0.000
183	A	292	THR	0	-0.023	-0.014	18.099	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	293	LEU	0	-0.005	0.006	19.145	0.021	0.021	0.000	0.000	0.000	0.000
185	A	294	SER	0	-0.015	-0.042	21.958	0.016	0.016	0.000	0.000	0.000	0.000
186	A	295	ILE	0	0.018	0.030	24.202	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	296	THR	0	-0.039	-0.038	26.807	0.006	0.006	0.000	0.000	0.000	0.000
188	A	297	GLY	0	0.066	0.039	30.395	0.001	0.001	0.000	0.000	0.000	0.000
189	A	298	SER	0	-0.082	-0.018	33.318	0.000	0.000	0.000	0.000	0.000	0.000
190	A	299	ASP	-1	-0.854	-0.940	36.282	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	300	LEU	0	-0.029	-0.004	38.485	0.001	0.001	0.000	0.000	0.000	0.000
192	A	301	TYR	0	-0.011	0.001	39.711	0.002	0.002	0.000	0.000	0.000	0.000
193	A	302	LEU	0	-0.022	-0.014	40.227	0.001	0.001	0.000	0.000	0.000	0.000
194	A	303	GLY	0	-0.007	-0.007	43.824	0.002	0.002	0.000	0.000	0.000	0.000
195	A	304	PRO	0	0.013	-0.009	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	305	ASN	0	-0.028	-0.020	43.631	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	306	ASN	0	0.001	0.013	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	307	THR	0	-0.023	-0.007	39.372	0.000	0.000	0.000	0.000	0.000	0.000
199	A	308	TYR	0	-0.020	-0.010	34.780	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	309	TYR	0	-0.034	-0.014	35.467	0.005	0.005	0.000	0.000	0.000	0.000
201	A	310	PHE	0	0.012	0.016	29.865	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	311	GLU	-1	-0.785	-0.886	33.180	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	312	PRO	0	-0.048	-0.009	29.946	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	313	ASP	-1	-0.816	-0.953	31.869	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	314	ALA	0	0.010	0.007	31.118	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	315	THR	0	0.018	0.025	30.656	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	316	ASN	0	0.015	-0.017	27.037	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	317	LEU	0	0.049	0.040	25.558	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	318	GLU	-1	-0.922	-0.967	25.603	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.870	0.943	25.868	0.134	0.134	0.000	0.000	0.000	0.000
211	A	320	VAL	0	0.002	0.038	21.565	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	321	ARG	1	0.882	0.948	21.257	0.096	0.096	0.000	0.000	0.000	0.000
213	A	322	LYS	1	0.993	1.012	20.719	0.189	0.189	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.033	-0.062	19.196	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	324	LEU	0	-0.012	-0.013	16.139	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	325	GLN	0	-0.024	-0.011	15.954	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	326	GLU	-1	-0.955	-0.976	16.602	-0.402	-0.402	0.000	0.000	0.000	0.000
218	A	327	HIS	0	-0.049	-0.004	11.555	0.014	0.014	0.000	0.000	0.000	0.000
219	A	328	LEU	0	-0.035	-0.026	11.042	-0.145	-0.145	0.000	0.000	0.000	0.000
220	A	329	ASP	-1	-1.031	-0.995	12.627	-0.616	-0.616	0.000	0.000	0.000	0.000
221	A	330	TYR	0	-0.012	-0.016	14.771	0.041	0.041	0.000	0.000	0.000	0.000
222	A	331	THR	0	-0.021	-0.010	16.771	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:MET)