FMO DATABASE

FMODB ID: J28L9

Calculation Name: 2DP9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2DP9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM30

Base Structure: X-ray

Registration Date: 2025-07-11

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1080040.714163
FMO2-HF: Nuclear repulsion	1030148.409354
FMO2-HF: Total energy	-49892.304809
FMO2-MP2: Total energy	-50039.467428

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:-2:MET)

Summations of interaction energy for fragment #1(A:-2: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.
-8.283	-3.784	2.135	-2.009	-4.622	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : -0.027

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].
4	A	-1	ASP	-1	-0.997	-0.836	4.087	-0.696	0.188	0.008	-0.412	-0.479	0.000
5	A	0	TYR	0	-0.013	-0.142	3.807	-3.293	-2.026	-0.004	-0.665	-0.597	0.003
6	A	0	TYR	0	-0.002	0.134	3.397	-1.404	-0.555	0.188	0.038	-1.075	-0.005
7	A	1	MET	0	0.134	-0.097	4.990	0.927	0.992	-0.002	-0.003	-0.060	0.000
8	A	1	MET	0	-0.114	0.096	9.656	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	2	GLU	0	-0.016	-0.139	8.149	0.290	0.290	0.000	0.000	0.000	0.000
10	A	2	GLU	-1	-0.933	-0.825	6.894	-0.792	-0.792	0.000	0.000	0.000	0.000
11	A	3	ARG	0	0.052	-0.117	7.735	0.170	0.170	0.000	0.000	0.000	0.000
12	A	3	ARG	1	0.891	1.094	5.694	-2.817	-2.817	0.000	0.000	0.000	0.000
13	A	4	PRO	0	-0.008	-0.097	8.700	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	5	LYS	0	0.088	-0.002	11.521	0.091	0.091	0.000	0.000	0.000	0.000
15	A	5	LYS	1	0.898	1.072	15.016	0.012	0.012	0.000	0.000	0.000	0.000
16	A	6	LEU	0	0.011	-0.143	14.742	0.026	0.026	0.000	0.000	0.000	0.000
17	A	6	LEU	0	-0.043	0.139	16.270	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	7	GLY	0	0.028	-0.073	14.382	0.047	0.047	0.000	0.000	0.000	0.000
19	A	8	LEU	0	0.090	-0.060	15.731	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	8	LEU	0	-0.074	0.157	16.311	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	9	ILE	0	0.090	-0.081	16.936	0.071	0.071	0.000	0.000	0.000	0.000
22	A	9	ILE	0	-0.148	0.054	20.563	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	10	VAL	0	0.040	-0.140	17.636	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	10	VAL	0	-0.021	0.155	16.385	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	11	ARG	0	0.053	-0.091	18.927	0.055	0.055	0.000	0.000	0.000	0.000
26	A	11	ARG	1	0.898	1.067	22.569	-0.264	-0.264	0.000	0.000	0.000	0.000
27	A	12	GLU	0	0.043	-0.092	19.348	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	12	GLU	-1	-0.832	-0.781	17.375	0.577	0.577	0.000	0.000	0.000	0.000
29	A	13	PRO	0	-0.011	-0.122	19.679	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	14	TYR	0	0.127	-0.007	17.879	0.046	0.046	0.000	0.000	0.000	0.000
31	A	14	TYR	0	-0.055	0.103	18.724	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	15	ALA	0	0.114	-0.067	15.449	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	15	ALA	0	-0.058	0.089	15.536	0.008	0.008	0.000	0.000	0.000	0.000
34	A	16	SER	0	0.002	-0.107	13.581	0.085	0.085	0.000	0.000	0.000	0.000
35	A	16	SER	0	-0.022	0.073	15.221	0.034	0.034	0.000	0.000	0.000	0.000
36	A	17	LEU	0	0.080	-0.085	13.049	0.105	0.105	0.000	0.000	0.000	0.000
37	A	17	LEU	0	-0.089	0.097	16.188	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	18	ILE	0	0.081	-0.083	12.600	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	18	ILE	0	-0.113	0.073	11.068	0.000	0.000	0.000	0.000	0.000	0.000
40	A	19	VAL	0	0.052	-0.063	8.883	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	19	VAL	0	-0.120	0.065	8.902	0.006	0.006	0.000	0.000	0.000	0.000
42	A	20	ASP	0	0.080	-0.083	8.106	0.396	0.396	0.000	0.000	0.000	0.000
43	A	20	ASP	-1	-0.933	-0.816	11.115	1.115	1.115	0.000	0.000	0.000	0.000
44	A	21	GLY	0	-0.002	-0.116	9.637	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	22	ARG	0	0.050	-0.018	10.206	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	22	ARG	1	0.861	1.056	14.037	-0.297	-0.297	0.000	0.000	0.000	0.000
47	A	23	LYS	0	0.158	-0.038	13.495	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	23	LYS	1	0.597	0.948	14.991	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	24	VAL	0	0.067	-0.123	13.748	0.060	0.060	0.000	0.000	0.000	0.000
50	A	24	VAL	0	-0.005	0.147	12.774	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	25	TRP	0	0.077	-0.095	14.743	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	25	TRP	0	-0.066	0.110	17.789	0.015	0.015	0.000	0.000	0.000	0.000
53	A	26	GLU	0	0.107	-0.085	17.709	0.043	0.043	0.000	0.000	0.000	0.000
54	A	26	GLU	-1	-0.900	-0.810	16.769	0.171	0.171	0.000	0.000	0.000	0.000
55	A	27	ILE	0	0.044	-0.140	18.610	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	27	ILE	0	-0.043	0.144	22.033	0.003	0.003	0.000	0.000	0.000	0.000
57	A	28	ARG	0	0.026	-0.124	22.402	0.030	0.030	0.000	0.000	0.000	0.000
58	A	28	ARG	1	0.751	1.026	19.921	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	29	ARG	0	0.145	-0.085	24.236	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	29	ARG	1	0.801	1.030	27.993	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	30	ARG	0	0.001	-0.101	26.073	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	30	ARG	1	0.893	1.071	26.855	0.002	0.002	0.000	0.000	0.000	0.000
63	A	31	LYS	0	0.097	-0.079	24.446	0.009	0.009	0.000	0.000	0.000	0.000
64	A	31	LYS	1	0.913	1.082	25.284	0.066	0.066	0.000	0.000	0.000	0.000
65	A	32	THR	0	0.021	-0.096	21.982	0.018	0.018	0.000	0.000	0.000	0.000
66	A	32	THR	0	-0.026	0.068	20.128	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	33	ARG	0	0.064	-0.105	22.285	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	33	ARG	1	0.761	1.005	23.236	0.106	0.106	0.000	0.000	0.000	0.000
69	A	34	HIS	0	0.128	-0.076	18.919	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	34	HIS	0	-0.103	0.095	14.474	0.017	0.017	0.000	0.000	0.000	0.000
71	A	35	ARG	0	0.029	-0.134	16.273	0.019	0.019	0.000	0.000	0.000	0.000
72	A	35	ARG	1	0.803	1.054	16.606	0.239	0.239	0.000	0.000	0.000	0.000
73	A	36	GLY	0	0.000	-0.079	12.487	0.013	0.013	0.000	0.000	0.000	0.000
74	A	37	PRO	0	0.040	0.024	8.707	0.096	0.096	0.000	0.000	0.000	0.000
75	A	38	LEU	0	0.099	-0.052	10.460	0.049	0.049	0.000	0.000	0.000	0.000
76	A	38	LEU	0	-0.132	0.123	12.708	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	39	GLY	0	-0.008	-0.092	11.030	0.108	0.108	0.000	0.000	0.000	0.000
78	A	40	ILE	0	0.081	-0.046	11.720	-0.187	-0.187	0.000	0.000	0.000	0.000
79	A	40	ILE	0	-0.066	0.145	11.237	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	41	VAL	0	0.144	-0.102	13.386	0.154	0.154	0.000	0.000	0.000	0.000
81	A	41	VAL	0	-0.153	0.085	16.050	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	42	SER	0	0.031	-0.115	16.415	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	42	SER	0	0.016	0.122	16.889	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	43	GLY	0	-0.037	-0.103	18.243	0.034	0.034	0.000	0.000	0.000	0.000
85	A	44	GLY	0	-0.095	-0.061	20.847	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	45	ARG	0	0.058	-0.027	17.748	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	45	ARG	1	0.902	1.102	16.981	-0.566	-0.566	0.000	0.000	0.000	0.000
88	A	46	LEU	0	0.156	-0.086	14.168	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	46	LEU	0	-0.104	0.123	12.090	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	47	ILE	0	0.003	-0.129	12.341	0.140	0.140	0.000	0.000	0.000	0.000
91	A	47	ILE	0	-0.079	0.098	12.047	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	48	GLY	0	0.102	-0.068	8.434	0.333	0.333	0.000	0.000	0.000	0.000
93	A	49	GLN	0	0.033	-0.014	7.464	-0.333	-0.333	0.000	0.000	0.000	0.000
94	A	49	GLN	0	0.006	0.149	5.993	0.468	0.468	0.000	0.000	0.000	0.000
95	A	50	ALA	0	0.099	-0.073	7.279	0.247	0.247	0.000	0.000	0.000	0.000
96	A	50	ALA	0	-0.046	0.112	9.576	0.003	0.003	0.000	0.000	0.000	0.000
97	A	51	ASP	0	0.084	-0.115	8.775	0.195	0.195	0.000	0.000	0.000	0.000
98	A	51	ASP	-1	-0.922	-0.802	8.099	-1.441	-1.441	0.000	0.000	0.000	0.000
99	A	52	LEU	0	0.123	-0.091	10.278	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	52	LEU	0	-0.175	0.087	14.628	0.024	0.024	0.000	0.000	0.000	0.000
101	A	53	VAL	0	-0.045	-0.183	14.074	0.012	0.012	0.000	0.000	0.000	0.000
102	A	53	VAL	0	-0.026	0.173	12.787	0.006	0.006	0.000	0.000	0.000	0.000
103	A	54	GLY	0	0.012	-0.115	15.476	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	55	VAL	0	0.060	0.009	18.857	0.016	0.016	0.000	0.000	0.000	0.000
105	A	55	VAL	0	-0.136	0.054	20.662	0.006	0.006	0.000	0.000	0.000	0.000
106	A	56	GLU	0	0.105	-0.095	21.586	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	56	GLU	-1	-0.989	-0.840	21.714	-0.204	-0.204	0.000	0.000	0.000	0.000
108	A	57	GLY	0	0.007	-0.080	23.907	0.024	0.024	0.000	0.000	0.000	0.000
109	A	58	PRO	0	-0.099	-0.076	27.305	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	59	PHE	0	0.079	0.010	28.614	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	59	PHE	0	-0.081	0.080	24.696	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	60	SER	0	-0.009	-0.070	29.830	0.009	0.009	0.000	0.000	0.000	0.000
113	A	60	SER	0	0.036	0.097	33.474	0.002	0.002	0.000	0.000	0.000	0.000
114	A	61	VAL	0	0.118	-0.123	30.587	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	61	VAL	0	-0.076	0.102	30.832	0.002	0.002	0.000	0.000	0.000	0.000
116	A	62	GLU	0	0.051	-0.126	30.771	0.002	0.002	0.000	0.000	0.000	0.000
117	A	62	GLU	-1	-0.889	-0.807	34.524	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	63	GLU	0	0.075	-0.114	30.896	0.000	0.000	0.000	0.000	0.000	0.000
119	A	63	GLU	-1	-0.936	-0.808	30.367	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	64	LEU	0	0.045	-0.099	26.983	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	64	LEU	0	-0.060	0.094	24.857	0.002	0.002	0.000	0.000	0.000	0.000
122	A	65	LEU	0	0.041	-0.095	26.636	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	65	LEU	0	-0.050	0.115	28.755	0.002	0.002	0.000	0.000	0.000	0.000
124	A	66	ALA	0	0.073	-0.106	28.602	0.008	0.008	0.000	0.000	0.000	0.000
125	A	66	ALA	0	-0.075	0.118	28.923	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	67	HIS	0	-0.003	-0.081	24.368	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	67	HIS	0	-0.122	0.042	23.320	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	68	GLN	0	0.200	-0.098	23.165	0.000	0.000	0.000	0.000	0.000	0.000
129	A	68	GLN	0	-0.058	0.115	24.674	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	69	GLU	0	0.028	-0.145	21.583	0.032	0.032	0.000	0.000	0.000	0.000
131	A	69	GLU	-1	-0.862	-0.796	20.903	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	70	LYS	0	0.046	-0.105	18.708	0.011	0.011	0.000	0.000	0.000	0.000
133	A	70	LYS	1	0.819	1.071	19.468	0.178	0.178	0.000	0.000	0.000	0.000
134	A	71	HIS	0	0.028	-0.095	18.220	0.007	0.007	0.000	0.000	0.000	0.000
135	A	71	HIS	0	-0.063	0.084	21.217	0.019	0.019	0.000	0.000	0.000	0.000
136	A	72	LEU	0	0.047	-0.107	20.354	0.028	0.028	0.000	0.000	0.000	0.000
137	A	72	LEU	0	-0.095	0.096	17.923	0.015	0.015	0.000	0.000	0.000	0.000
138	A	73	ALA	0	0.135	-0.105	21.716	0.032	0.032	0.000	0.000	0.000	0.000
139	A	73	ALA	0	-0.109	0.094	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	74	GLU	0	0.140	-0.096	24.242	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	74	GLU	-1	-1.036	-0.845	26.903	0.093	0.093	0.000	0.000	0.000	0.000
142	A	75	GLU	0	0.142	-0.127	27.726	0.002	0.002	0.000	0.000	0.000	0.000
143	A	75	GLU	-1	-0.865	-0.736	31.097	0.027	0.027	0.000	0.000	0.000	0.000
144	A	76	ALA	0	0.086	-0.109	30.576	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	76	ALA	0	-0.058	0.119	32.012	0.001	0.001	0.000	0.000	0.000	0.000
146	A	77	PHE	0	0.022	-0.130	28.695	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	77	PHE	0	-0.080	0.086	26.902	0.003	0.003	0.000	0.000	0.000	0.000
148	A	78	LEU	0	0.058	-0.112	28.635	0.006	0.006	0.000	0.000	0.000	0.000
149	A	78	LEU	0	-0.054	0.127	25.882	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	79	ARG	0	0.099	-0.084	29.397	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	79	ARG	1	0.753	0.993	33.203	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	80	ALA	0	0.079	-0.104	32.876	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	80	ALA	0	-0.074	0.113	32.467	0.002	0.002	0.000	0.000	0.000	0.000
154	A	81	TYR	0	0.032	-0.118	29.398	0.002	0.002	0.000	0.000	0.000	0.000
155	A	81	TYR	0	-0.115	0.072	25.948	0.001	0.001	0.000	0.000	0.000	0.000
156	A	82	ALA	0	0.110	-0.123	30.882	0.004	0.004	0.000	0.000	0.000	0.000
157	A	82	ALA	0	-0.030	0.134	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	83	LYS	0	-0.081	-0.133	31.809	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	83	LYS	1	0.846	1.060	34.121	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	84	ASP	0	0.080	-0.085	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	84	ASP	-1	-0.978	-0.851	38.292	0.009	0.009	0.000	0.000	0.000	0.000
162	A	85	GLU	0	0.039	-0.135	34.634	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	85	GLU	-1	-1.032	-0.849	33.865	0.024	0.024	0.000	0.000	0.000	0.000
164	A	86	PRO	0	-0.010	-0.130	32.182	0.001	0.001	0.000	0.000	0.000	0.000
165	A	87	LEU	0	0.000	-0.033	28.102	0.008	0.008	0.000	0.000	0.000	0.000
166	A	87	LEU	0	-0.047	0.122	27.038	0.004	0.004	0.000	0.000	0.000	0.000
167	A	88	TYR	0	0.091	-0.071	25.377	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	88	TYR	0	-0.097	0.070	24.705	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	89	ALA	0	0.147	-0.107	21.807	0.030	0.030	0.000	0.000	0.000	0.000
170	A	89	ALA	0	-0.065	0.134	21.180	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	90	TRP	0	0.056	-0.102	18.669	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	90	TRP	0	-0.132	0.040	17.829	0.017	0.017	0.000	0.000	0.000	0.000
173	A	91	VAL	0	0.129	-0.110	16.834	0.058	0.058	0.000	0.000	0.000	0.000
174	A	91	VAL	0	-0.090	0.121	15.709	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	92	LEU	0	0.056	-0.118	12.779	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	92	LEU	0	-0.102	0.074	11.823	0.037	0.037	0.000	0.000	0.000	0.000
177	A	93	GLU	0	0.082	-0.101	10.252	0.121	0.121	0.000	0.000	0.000	0.000
178	A	93	GLU	-1	-0.925	-0.832	10.361	-1.130	-1.130	0.000	0.000	0.000	0.000
179	A	94	ASN	0	-0.002	-0.119	6.177	0.297	0.297	0.000	0.000	0.000	0.000
180	A	94	ASN	0	-0.096	0.076	5.641	-0.472	-0.472	0.000	0.000	0.000	0.000
181	A	95	ALA	0	0.170	-0.102	5.202	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	95	ALA	0	-0.080	0.110	8.054	0.010	0.010	0.000	0.000	0.000	0.000
183	A	96	PHE	0	0.036	-0.073	3.640	-0.920	-0.838	0.023	-0.001	-0.104	0.000
184	A	96	PHE	0	-0.061	0.081	2.977	1.064	2.419	1.924	-0.965	-2.314	-0.002
185	A	97	ARG	0	0.118	-0.103	5.087	-0.146	-0.149	-0.002	-0.001	0.007	0.000
186	A	97	ARG	1	0.686	0.984	8.500	-1.454	-1.454	0.000	0.000	0.000	0.000
187	A	98	TYR	0	0.080	-0.113	6.919	1.085	1.085	0.000	0.000	0.000	0.000
188	A	98	TYR	0	-0.154	0.041	6.199	-0.445	-0.445	0.000	0.000	0.000	0.000
189	A	99	GLU	0	0.060	-0.112	8.085	-0.610	-0.610	0.000	0.000	0.000	0.000
190	A	99	GLU	-1	-0.936	-0.810	7.497	4.092	4.092	0.000	0.000	0.000	0.000
191	A	100	LYS	0	0.007	-0.146	10.016	-0.402	-0.402	0.000	0.000	0.000	0.000
192	A	100	LYS	1	0.866	1.076	13.274	-1.139	-1.139	0.000	0.000	0.000	0.000
193	A	101	PRO	0	0.022	-0.074	12.387	0.072	0.072	0.000	0.000	0.000	0.000
194	A	102	LEU	0	0.037	-0.032	13.927	-0.103	-0.103	0.000	0.000	0.000	0.000
195	A	102	LEU	0	-0.017	0.145	11.482	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	103	HIS	0	0.127	-0.082	15.378	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	103	HIS	0	-0.086	0.084	20.036	0.010	0.010	0.000	0.000	0.000	0.000
198	A	104	VAL	0	0.073	-0.127	18.530	0.010	0.010	0.000	0.000	0.000	0.000
199	A	104	VAL	0	-0.083	0.137	17.464	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	105	PRO	0	0.032	-0.064	19.832	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	106	ARG	0	0.081	-0.004	23.352	0.000	0.000	0.000	0.000	0.000	0.000
202	A	106	ARG	1	0.932	1.099	24.670	-0.305	-0.305	0.000	0.000	0.000	0.000
203	A	107	ARG	0	0.034	-0.093	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	107	ARG	1	0.931	1.083	27.092	-0.200	-0.200	0.000	0.000	0.000	0.000
205	A	108	PRO	0	-0.016	-0.110	28.514	0.009	0.009	0.000	0.000	0.000	0.000
206	A	109	GLY	0	0.072	0.022	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	110	ARG	0	0.107	0.013	24.953	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	110	ARG	1	0.737	0.996	22.862	-0.318	-0.318	0.000	0.000	0.000	0.000
209	A	111	VAL	0	0.096	-0.119	24.505	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	111	VAL	0	-0.031	0.146	23.932	0.000	0.000	0.000	0.000	0.000	0.000
211	A	112	MET	0	0.016	-0.110	23.286	0.026	0.026	0.000	0.000	0.000	0.000
212	A	112	MET	0	-0.100	0.079	22.788	0.012	0.012	0.000	0.000	0.000	0.000
213	A	113	PHE	0	0.074	-0.112	23.598	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	113	PHE	0	-0.044	0.124	21.887	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	114	VAL	0	0.066	-0.120	24.478	0.011	0.011	0.000	0.000	0.000	0.000
216	A	114	VAL	0	-0.046	0.118	28.212	0.000	0.000	0.000	0.000	0.000	0.000
217	A	115	ASP	0	0.127	-0.083	24.242	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	115	ASP	-1	-0.873	-0.743	23.394	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	116	LEU	0	-0.008	-0.140	24.972	0.001	0.001	0.000	0.000	0.000	0.000
220	A	116	LEU	0	-0.040	0.123	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	117	SER	0	0.068	-0.093	24.477	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	117	SER	0	-0.053	0.073	23.765	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	118	GLU	0	0.026	-0.104	25.928	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	118	GLU	-1	-0.912	-0.821	26.246	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	119	VAL	0	0.008	-0.132	28.541	0.001	0.001	0.000	0.000	0.000	0.000
226	A	119	VAL	0	-0.044	0.134	30.338	0.002	0.002	0.000	0.000	0.000	0.000
227	A	120	ARG	0	0.017	-0.120	31.566	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	120	ARG	1	0.880	1.072	34.362	0.053	0.053	0.000	0.000	0.000	0.000
229	A	121	TRP	0	0.008	-0.091	33.854	0.009	0.009	0.000	0.000	0.000	0.000
230	A	121	TRP	0	0.050	0.034	30.072	0.002	0.002	0.000	0.000	0.000	0.000

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