FMO DATABASE

FMODB ID: 5J9GZ

Calculation Name: 3N4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N4T

Chain ID: A

ChEMBL ID:

UniProt ID: O68183

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4543448.623978
FMO2-HF: Nuclear repulsion	4420972.907107
FMO2-HF: Total energy	-122475.716871
FMO2-MP2: Total energy	-122833.099052

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-16.959	-8.334	9.785	-5.839	-12.569	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.018

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	3	THR	0	0.030	0.002	3.794	-0.854	0.821	-0.022	-0.685	-0.968	0.004
4	A	4	TYR	0	-0.051	-0.050	6.205	0.040	0.040	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.043	-0.036	10.003	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.072	0.013	13.144	0.070	0.070	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.787	-0.870	16.039	0.232	0.232	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.053	-0.021	11.809	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.016	0.020	13.375	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.869	-0.945	15.590	0.259	0.259	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.776	0.864	18.038	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.051	-0.032	15.328	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.021	-0.012	17.436	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.874	19.832	0.254	0.254	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.031	-0.018	19.606	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.059	-0.039	20.261	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.024	-0.018	21.282	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.012	0.004	25.198	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.959	-0.973	26.828	0.162	0.162	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.056	-0.013	22.909	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.003	26.313	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.010	0.005	21.342	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.048	-0.028	25.377	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.011	24.299	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.011	0.018	17.139	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.868	-0.912	18.329	0.113	0.113	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.011	-0.016	11.840	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.049	-0.021	15.463	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.053	0.029	13.161	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.885	-0.925	5.941	1.948	2.007	-0.001	-0.002	-0.056	0.000
31	A	31	GLY	0	0.061	0.044	7.273	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.047	0.024	3.463	0.095	0.341	0.005	-0.032	-0.219	0.000
33	A	33	ASP	-1	-0.754	-0.867	2.893	-1.380	0.150	0.226	-0.764	-0.992	-0.009
34	A	34	CYS	0	-0.052	-0.019	5.606	1.036	1.036	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.050	0.041	6.369	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.018	-0.011	9.308	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.024	-0.002	11.025	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.797	-0.883	15.909	0.168	0.168	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.020	-0.004	18.970	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.010	-0.003	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.813	0.910	23.513	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.905	-0.944	24.810	0.148	0.148	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.029	-0.038	22.026	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.003	-0.002	16.423	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.023	0.004	16.460	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.795	0.889	12.299	-0.415	-0.415	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.032	0.005	9.996	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.041	0.019	7.978	0.232	0.232	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.824	0.908	3.101	-7.163	-5.846	2.745	-0.966	-3.095	0.004
50	A	50	HIS	0	-0.007	-0.014	2.508	-1.658	-0.035	4.095	-2.061	-3.656	-0.006
51	A	51	SER	0	0.004	-0.013	4.803	-1.001	-0.964	-0.001	-0.009	-0.026	0.000
52	A	52	ARG	1	0.849	0.919	6.745	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.063	0.036	7.399	-0.372	-0.372	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.074	-0.049	8.170	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.033	-0.034	10.727	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.008	0.003	9.766	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.024	0.030	12.042	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.041	-0.019	13.656	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.016	-0.010	15.580	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.771	-0.856	14.676	0.378	0.378	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.006	-0.011	17.318	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.063	-0.031	19.594	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.034	0.006	19.164	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.033	0.021	19.539	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.919	0.962	22.920	-0.346	-0.346	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.784	0.899	25.074	-0.231	-0.231	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.005	-0.012	23.723	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.012	0.009	27.293	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.051	-0.035	28.400	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.858	0.932	29.946	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.002	0.013	26.291	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.039	-0.010	30.205	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	-0.008	27.718	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.006	0.004	27.612	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.034	0.020	23.533	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.014	-0.005	19.975	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.850	-0.909	23.024	0.181	0.181	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.057	-0.038	21.118	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.026	-0.003	23.107	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.009	0.013	21.024	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.056	-0.041	19.450	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.029	0.034	17.052	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.028	-0.017	18.079	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.000	0.009	15.860	0.079	0.079	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.003	0.001	12.899	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.914	-0.965	13.030	1.111	1.111	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.018	0.001	10.562	0.056	0.056	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.056	-0.020	6.055	0.292	0.292	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.052	0.032	12.047	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.041	-0.023	13.529	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.009	-0.015	12.331	0.146	0.146	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.049	0.026	12.396	0.086	0.086	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.002	-0.001	14.370	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.012	0.016	17.027	0.032	0.032	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.002	-0.016	16.041	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.045	0.020	21.092	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.782	0.887	21.957	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.015	0.005	22.905	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	LYN	0	-0.001	0.009	24.199	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.045	0.006	26.322	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.053	-0.022	23.903	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.101	0.050	20.118	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.019	0.015	22.559	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.040	0.015	22.901	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.132	0.063	23.098	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.016	0.006	26.045	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.012	-0.010	27.160	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.026	0.008	28.244	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.034	-0.036	29.865	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.041	-0.012	31.741	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	0.004	31.963	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.035	0.016	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.910	0.926	36.409	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.013	0.003	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.047	0.024	35.495	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.045	0.045	33.514	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.034	-0.029	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.060	-0.034	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.063	0.038	30.459	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.023	0.018	30.966	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.900	0.948	32.364	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.785	-0.885	31.628	0.031	0.031	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.033	0.029	26.391	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.009	0.006	29.283	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.816	0.891	31.540	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.045	0.012	24.282	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.034	0.018	24.793	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.007	-0.009	28.391	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.978	-0.977	31.095	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.019	23.583	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.049	-0.036	25.188	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.023	-0.021	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.086	-0.023	27.971	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.006	0.005	30.453	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.067	0.024	25.938	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.034	-0.042	29.426	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.030	-0.006	30.756	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.022	0.005	24.279	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.964	0.983	24.631	-0.235	-0.235	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.068	0.018	24.968	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.023	-0.012	19.571	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.030	0.017	20.147	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.037	-0.011	21.571	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.003	0.015	18.139	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.886	-0.944	21.383	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.035	0.000	19.987	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.831	0.876	22.745	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.805	-0.888	21.993	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.789	0.878	15.152	0.208	0.208	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.003	0.010	19.232	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.022	-0.026	21.492	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.878	-0.933	17.475	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.755	-0.846	16.073	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.030	0.029	18.151	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.743	0.857	20.211	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.860	0.927	12.770	0.195	0.195	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.028	0.014	16.914	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.789	0.864	19.064	0.135	0.135	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.922	0.968	18.304	0.189	0.189	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.025	-0.022	13.554	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.052	0.025	18.114	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.064	-0.021	20.845	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.900	0.934	22.898	0.215	0.215	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.795	-0.842	18.994	-0.431	-0.431	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.033	0.026	22.525	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.921	0.961	25.585	0.217	0.217	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.030	0.002	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.004	31.155	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.052	0.033	26.721	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.040	0.031	23.544	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.865	0.928	27.500	0.116	0.116	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.851	0.921	28.943	0.138	0.138	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.063	0.038	23.078	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.881	-0.938	25.991	-0.109	-0.109	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.782	-0.872	27.754	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.020	0.006	22.589	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.013	-0.011	19.471	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.794	0.894	26.140	0.101	0.101	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.845	-0.917	29.687	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.017	-0.006	23.951	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.024	-0.019	25.538	0.012	0.012	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.951	-0.972	28.805	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.026	-0.006	30.575	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.804	-0.894	30.708	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.042	-0.003	30.278	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.052	-0.055	26.280	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.010	-0.006	25.353	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.912	0.973	28.870	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.016	0.018	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.039	-0.033	30.970	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.022	-0.006	27.002	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.040	0.000	26.774	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.006	-0.002	22.550	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.041	-0.007	20.583	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.029	-0.036	17.354	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.111	-0.084	16.315	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.806	-0.881	13.637	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.031	-0.018	16.547	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.042	0.032	16.771	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.039	-0.070	19.756	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.913	-0.959	15.660	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	HIS	1	0.734	0.861	13.561	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.009	-0.005	18.873	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.015	0.002	21.129	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.002	-0.009	24.329	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.742	-0.870	27.644	0.046	0.046	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.010	-0.018	30.030	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.963	-0.958	32.578	0.022	0.022	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.799	0.879	33.822	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.076	-0.039	33.728	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.022	-0.010	33.008	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.015	0.001	27.097	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	CYS	0	-0.108	-0.041	27.703	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.025	0.009	25.404	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.029	0.021	21.577	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.006	-0.013	17.785	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.804	-0.888	14.351	0.233	0.233	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.010	-0.002	16.184	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.036	-0.016	13.008	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.845	-0.915	11.636	0.138	0.138	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.045	0.001	14.398	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.034	-0.024	17.976	0.030	0.030	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.039	-0.022	20.181	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.027	-0.005	21.555	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.762	-0.860	23.685	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.093	0.025	24.423	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.797	-0.885	26.154	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.022	20.941	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.721	-0.836	21.687	0.020	0.020	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.030	-0.026	23.234	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.009	-0.014	21.896	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.049	-0.032	19.199	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.005	0.006	20.556	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.107	-0.068	23.293	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.905	-0.942	20.664	-0.208	-0.208	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.846	-0.933	23.761	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-1.043	-0.997	25.267	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.878	-0.938	17.802	-0.276	-0.276	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.825	-0.870	19.827	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.112	-0.091	22.810	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.075	0.061	26.009	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.058	-0.053	27.885	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.862	-0.917	30.448	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.002	0.007	28.697	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.073	0.029	26.766	0.011	0.011	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.028	-0.009	30.038	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.837	0.908	33.467	0.041	0.041	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.004	0.013	28.289	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.025	0.016	30.260	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.069	-0.049	33.109	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.069	-0.033	34.874	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.058	-0.046	29.876	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.833	0.930	34.563	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.050	0.020	30.951	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.865	0.929	35.511	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.864	-0.907	35.058	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.080	0.032	33.282	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.018	-0.015	33.071	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.004	-0.016	31.128	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.004	0.007	28.043	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.018	0.004	28.321	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.810	-0.880	29.277	-0.092	-0.092	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.747	0.841	25.928	0.020	0.020	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.005	-0.025	23.955	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.849	0.916	24.599	0.074	0.074	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.081	-0.019	23.693	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.987	0.973	18.026	0.118	0.118	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.864	-0.913	20.524	-0.194	-0.194	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.918	0.957	21.508	0.117	0.117	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.069	-0.057	17.750	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.067	0.036	11.752	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.009	-0.021	16.106	-0.052	-0.052	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.001	-0.028	16.569	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.759	-0.848	13.428	-0.351	-0.351	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.802	0.884	12.066	0.392	0.392	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.067	-0.009	11.762	-0.145	-0.145	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.030	-0.023	11.442	-0.100	-0.100	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.038	-0.036	8.021	-0.087	-0.087	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.052	0.036	7.070	-0.466	-0.466	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.830	0.916	7.957	0.469	0.469	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.870	-0.916	7.373	-0.487	-0.487	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.076	-0.061	2.276	-0.346	-0.035	1.944	-0.485	-1.770	0.000
283	A	283	GLY	0	-0.031	0.001	3.359	-2.784	-2.029	0.074	-0.356	-0.474	-0.003
284	A	284	TYR	0	-0.061	-0.024	2.393	-1.969	-0.897	0.720	-0.479	-1.313	-0.005
285	A	285	MET	0	0.013	-0.028	6.836	0.491	0.491	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.839	-0.921	9.260	-1.235	-1.235	0.000	0.000	0.000	0.000
287	A	287	TRP	0	0.050	0.023	8.937	0.036	0.036	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.094	-0.076	11.029	0.170	0.170	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.906	-0.979	12.816	-0.493	-0.493	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.846	-0.888	14.669	-0.499	-0.499	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.051	0.029	15.320	0.073	0.073	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.042	-0.024	16.817	0.083	0.083	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.095	-0.052	18.784	0.076	0.076	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.720	-0.826	18.845	-0.374	-0.374	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.027	-0.011	19.130	0.041	0.041	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.698	0.849	21.246	0.396	0.396	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.070	-0.025	24.871	0.041	0.041	0.000	0.000	0.000	0.000

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