FMO DATABASE

FMODB ID: L7VV9

Calculation Name: 2D4P-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2D4P

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIW0

Base Structure: X-ray

Registration Date: 2025-07-08

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1070924.518555
FMO2-HF: Nuclear repulsion	1021447.856235
FMO2-HF: Total energy	-49476.66232
FMO2-MP2: Total energy	-49622.918574

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.
-24.335	-36.14	36.467	-15.847	-8.81	-0.059

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 : 0.141 / q_NPA : -0.017

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	2	ARG	1	0.863	1.048	3.231	-13.087	-10.757	0.245	-1.376	-1.199	0.010
5	A	3	PHE	0	0.123	-0.076	3.787	-3.287	-0.662	-0.023	-1.625	-0.977	0.009
6	A	3	PHE	0	-0.086	0.111	4.077	-0.217	-0.092	0.001	0.008	-0.134	0.000
7	A	4	ARG	0	0.035	-0.121	7.074	0.326	0.326	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.663	0.938	8.374	-0.202	-0.202	0.000	0.000	0.000	0.000
9	A	5	PRO	0	0.066	-0.068	10.081	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	6	PHE	0	0.099	0.041	12.743	0.084	0.084	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.130	0.049	13.074	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	7	THR	0	0.001	-0.108	14.276	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.041	0.053	16.010	0.007	0.007	0.000	0.000	0.000	0.000
14	A	8	GLU	0	0.138	-0.105	17.275	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.875	-0.758	21.387	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	9	GLU	0	0.011	-0.146	17.903	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	9	GLU	-1	-0.888	-0.780	17.238	0.081	0.081	0.000	0.000	0.000	0.000
18	A	10	ASP	0	-0.027	-0.132	14.554	0.025	0.025	0.000	0.000	0.000	0.000
19	A	10	ASP	-1	-0.769	-0.750	13.215	0.025	0.025	0.000	0.000	0.000	0.000
20	A	11	LEU	0	0.155	-0.083	15.444	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	11	LEU	0	-0.095	0.108	19.634	0.002	0.002	0.000	0.000	0.000	0.000
22	A	12	ASP	0	0.133	-0.132	17.592	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	12	ASP	-1	-1.004	-0.832	17.347	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	13	ARG	0	0.036	-0.133	12.819	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	13	ARG	1	0.855	1.071	10.664	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	14	LEU	0	0.054	-0.103	13.481	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	14	LEU	0	-0.074	0.115	13.161	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	15	ASN	0	0.122	-0.065	14.869	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	15	ASN	0	-0.147	0.064	18.760	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	16	ARG	0	0.059	-0.102	14.976	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	16	ARG	1	0.857	1.052	12.331	0.231	0.231	0.000	0.000	0.000	0.000
32	A	17	LEU	0	0.034	-0.131	13.426	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	17	LEU	0	-0.102	0.113	10.276	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	18	ALA	0	0.080	-0.102	14.574	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	18	ALA	0	-0.089	0.126	17.880	0.011	0.011	0.000	0.000	0.000	0.000
36	A	19	GLY	0	0.003	-0.090	17.964	0.025	0.025	0.000	0.000	0.000	0.000
37	A	20	LYS	0	0.048	0.007	20.013	0.027	0.027	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.896	1.070	23.655	0.259	0.259	0.000	0.000	0.000	0.000
39	A	21	ARG	0	0.055	-0.108	22.083	0.033	0.033	0.000	0.000	0.000	0.000
40	A	21	ARG	1	0.845	1.069	21.186	0.360	0.360	0.000	0.000	0.000	0.000
41	A	22	PRO	0	0.111	-0.048	21.535	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	23	VAL	0	0.075	-0.012	19.990	0.007	0.007	0.000	0.000	0.000	0.000
43	A	23	VAL	0	-0.044	0.124	18.214	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	24	SER	0	0.069	-0.037	21.452	0.014	0.014	0.000	0.000	0.000	0.000
45	A	24	SER	0	-0.035	0.046	25.501	0.001	0.001	0.000	0.000	0.000	0.000
46	A	25	LEU	0	0.172	-0.115	22.683	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	25	LEU	0	-0.045	0.150	22.718	0.000	0.000	0.000	0.000	0.000	0.000
48	A	26	GLY	0	-0.055	-0.107	23.782	0.005	0.005	0.000	0.000	0.000	0.000
49	A	27	ALA	0	0.149	0.011	23.417	0.013	0.013	0.000	0.000	0.000	0.000
50	A	27	ALA	0	-0.086	0.103	22.846	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	28	LEU	0	0.125	-0.095	19.866	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	28	LEU	0	-0.100	0.122	17.768	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	29	ARG	0	0.095	-0.078	20.513	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	29	ARG	1	0.695	0.957	23.517	0.044	0.044	0.000	0.000	0.000	0.000
55	A	30	PHE	0	0.101	-0.097	22.958	0.015	0.015	0.000	0.000	0.000	0.000
56	A	30	PHE	0	-0.136	0.092	23.821	0.007	0.007	0.000	0.000	0.000	0.000
57	A	31	PHE	0	0.058	-0.082	20.106	0.018	0.018	0.000	0.000	0.000	0.000
58	A	31	PHE	0	-0.091	0.076	19.186	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	32	ALA	0	0.149	-0.092	18.523	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	32	ALA	0	-0.042	0.116	19.061	0.006	0.006	0.000	0.000	0.000	0.000
61	A	33	ARG	0	0.001	-0.100	19.552	0.015	0.015	0.000	0.000	0.000	0.000
62	A	33	ARG	1	0.878	1.051	24.155	0.086	0.086	0.000	0.000	0.000	0.000
63	A	34	THR	0	0.006	-0.082	21.671	0.023	0.023	0.000	0.000	0.000	0.000
64	A	34	THR	0	-0.092	0.041	20.330	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	35	GLY	0	-0.028	-0.076	19.251	0.010	0.010	0.000	0.000	0.000	0.000
66	A	36	HIS	0	0.037	0.009	17.733	0.003	0.003	0.000	0.000	0.000	0.000
67	A	36	HIS	1	0.743	0.979	18.887	0.220	0.220	0.000	0.000	0.000	0.000
68	A	37	SER	0	0.107	-0.052	15.804	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	37	SER	0	-0.023	0.079	16.605	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	38	PHE	0	-0.005	-0.124	11.696	0.125	0.125	0.000	0.000	0.000	0.000
71	A	38	PHE	0	-0.074	0.113	10.732	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	39	LEU	0	0.190	-0.097	9.946	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	39	LEU	0	-0.111	0.101	8.637	0.034	0.034	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.076	-0.117	6.048	0.356	0.356	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.065	0.120	5.185	-0.146	-0.132	-0.001	-0.002	-0.010	0.000
76	A	41	GLU	0	0.028	-0.197	4.281	-0.470	-0.294	-0.001	-0.092	-0.082	0.000
77	A	41	GLU	-1	-0.833	-0.726	4.913	0.694	0.694	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.049	-0.077	2.288	0.432	0.759	4.780	-3.129	-1.977	-0.017
79	A	42	GLU	-1	-0.929	-0.806	1.606	-5.093	-22.488	31.415	-9.868	-4.151	-0.059
80	A	43	GLY	0	0.019	-0.093	3.249	-0.414	-0.744	0.026	0.354	-0.050	0.000
81	A	44	GLU	0	0.051	-0.008	5.765	0.147	0.147	0.000	0.000	0.000	0.000
82	A	44	GLU	-1	-0.991	-0.847	8.869	0.656	0.656	0.000	0.000	0.000	0.000
83	A	45	GLU	0	0.079	-0.157	7.094	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	45	GLU	-1	-0.904	-0.775	7.010	-0.387	-0.387	0.000	0.000	0.000	0.000
85	A	46	PRO	0	-0.053	-0.121	6.495	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	47	MET	0	0.042	-0.049	6.169	0.307	0.307	0.000	0.000	0.000	0.000
87	A	47	MET	0	-0.062	0.151	4.975	0.068	0.068	0.000	0.000	0.000	0.000
88	A	48	GLY	0	0.067	-0.115	7.639	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	49	PHE	0	0.040	0.023	9.557	0.012	0.012	0.000	0.000	0.000	0.000
90	A	49	PHE	0	-0.058	0.077	12.262	0.048	0.048	0.000	0.000	0.000	0.000
91	A	50	ALA	0	0.112	-0.111	11.824	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	50	ALA	0	-0.037	0.129	13.041	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	51	LEU	0	0.040	-0.128	14.165	0.039	0.039	0.000	0.000	0.000	0.000
94	A	51	LEU	0	-0.137	0.085	16.628	0.011	0.011	0.000	0.000	0.000	0.000
95	A	52	ALA	0	0.150	-0.110	17.749	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	52	ALA	0	-0.064	0.128	17.810	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	53	GLN	0	0.013	-0.111	19.456	0.020	0.020	0.000	0.000	0.000	0.000
98	A	53	GLN	0	-0.051	0.082	23.123	0.023	0.023	0.000	0.000	0.000	0.000
99	A	54	ALA	0	0.149	-0.089	22.718	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	54	ALA	0	-0.089	0.106	24.830	0.004	0.004	0.000	0.000	0.000	0.000
101	A	55	VAL	0	0.010	-0.162	25.323	0.013	0.013	0.000	0.000	0.000	0.000
102	A	55	VAL	0	-0.087	0.131	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	56	TRP	0	0.149	-0.083	28.433	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	56	TRP	0	-0.112	0.114	31.841	0.002	0.002	0.000	0.000	0.000	0.000
105	A	57	GLN	0	0.035	-0.152	31.439	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	57	GLN	0	-0.096	0.113	30.194	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	58	GLY	0	0.006	-0.101	33.256	0.003	0.003	0.000	0.000	0.000	0.000
108	A	59	GLU	0	0.048	-0.031	34.670	0.008	0.008	0.000	0.000	0.000	0.000
109	A	59	GLU	-1	-1.006	-0.852	35.704	-0.080	-0.080	0.000	0.000	0.000	0.000
110	A	60	ALA	0	0.118	-0.105	31.784	0.006	0.006	0.000	0.000	0.000	0.000
111	A	60	ALA	0	-0.060	0.140	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	61	THR	0	-0.041	-0.094	28.522	0.002	0.002	0.000	0.000	0.000	0.000
113	A	61	THR	0	-0.026	0.073	26.624	0.003	0.003	0.000	0.000	0.000	0.000
114	A	62	THR	0	0.090	-0.076	26.066	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	62	THR	0	-0.023	0.091	25.272	0.007	0.007	0.000	0.000	0.000	0.000
116	A	63	VAL	0	0.108	-0.077	21.874	0.018	0.018	0.000	0.000	0.000	0.000
117	A	63	VAL	0	-0.102	0.096	19.866	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	64	LEU	0	0.145	-0.114	22.391	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	64	LEU	0	-0.126	0.114	23.406	0.005	0.005	0.000	0.000	0.000	0.000
120	A	65	VAL	0	0.007	-0.136	18.610	0.026	0.026	0.000	0.000	0.000	0.000
121	A	65	VAL	0	-0.042	0.123	16.676	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	66	THR	0	0.019	-0.058	19.773	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	66	THR	0	-0.057	0.036	21.261	0.018	0.018	0.000	0.000	0.000	0.000
124	A	67	ARG	0	0.094	-0.108	18.873	0.020	0.020	0.000	0.000	0.000	0.000
125	A	67	ARG	1	0.640	0.935	17.651	0.450	0.450	0.000	0.000	0.000	0.000
126	A	68	ILE	0	0.044	-0.090	14.923	0.022	0.022	0.000	0.000	0.000	0.000
127	A	68	ILE	0	-0.047	0.130	12.160	0.010	0.010	0.000	0.000	0.000	0.000
128	A	69	GLU	0	0.002	-0.152	13.554	0.059	0.059	0.000	0.000	0.000	0.000
129	A	69	GLU	-1	-0.879	-0.759	13.906	-0.594	-0.594	0.000	0.000	0.000	0.000
130	A	70	GLY	0	0.054	-0.114	10.295	-0.144	-0.144	0.000	0.000	0.000	0.000
131	A	71	ARG	0	0.097	0.003	9.378	0.183	0.183	0.000	0.000	0.000	0.000
132	A	71	ARG	1	0.724	1.008	8.985	0.890	0.890	0.000	0.000	0.000	0.000
133	A	72	SER	0	0.107	-0.016	8.465	0.218	0.218	0.000	0.000	0.000	0.000
134	A	72	SER	0	-0.031	0.052	6.545	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.141	-0.097	9.232	-0.198	-0.198	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.091	0.143	10.748	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	74	GLU	0	0.078	-0.130	6.150	0.450	0.450	0.000	0.000	0.000	0.000
138	A	74	GLU	-1	-0.991	-0.835	3.822	-7.287	-6.966	0.027	-0.113	-0.234	-0.002
139	A	75	ALA	0	0.120	-0.104	5.304	-0.742	-0.740	-0.002	-0.004	0.004	0.000
140	A	75	ALA	0	-0.096	0.108	5.889	0.121	0.121	0.000	0.000	0.000	0.000
141	A	76	LEU	0	0.037	-0.126	6.206	0.199	0.199	0.000	0.000	0.000	0.000
142	A	76	LEU	0	-0.072	0.122	10.575	0.065	0.065	0.000	0.000	0.000	0.000
143	A	77	ARG	0	0.088	-0.114	9.183	0.265	0.265	0.000	0.000	0.000	0.000
144	A	77	ARG	1	0.759	1.020	8.837	1.092	1.092	0.000	0.000	0.000	0.000
145	A	78	GLY	0	-0.022	-0.110	6.609	0.369	0.369	0.000	0.000	0.000	0.000
146	A	79	LEU	0	0.135	-0.001	7.670	0.377	0.377	0.000	0.000	0.000	0.000
147	A	79	LEU	0	-0.139	0.104	8.114	0.044	0.044	0.000	0.000	0.000	0.000
148	A	80	LEU	0	0.032	-0.124	9.749	0.267	0.267	0.000	0.000	0.000	0.000
149	A	80	LEU	0	-0.064	0.119	12.539	0.019	0.019	0.000	0.000	0.000	0.000
150	A	81	ARG	0	0.096	-0.077	11.194	0.192	0.192	0.000	0.000	0.000	0.000
151	A	81	ARG	1	0.826	1.049	6.922	1.507	1.507	0.000	0.000	0.000	0.000
152	A	82	ALA	0	0.066	-0.086	10.969	0.219	0.219	0.000	0.000	0.000	0.000
153	A	82	ALA	0	-0.049	0.100	10.212	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	83	VAL	0	0.059	-0.121	12.147	0.150	0.150	0.000	0.000	0.000	0.000
155	A	83	VAL	0	-0.091	0.104	13.735	0.001	0.001	0.000	0.000	0.000	0.000
156	A	84	VAL	0	0.100	-0.074	15.120	0.099	0.099	0.000	0.000	0.000	0.000
157	A	84	VAL	0	-0.050	0.118	15.707	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	85	LYS	0	0.127	-0.099	15.287	0.064	0.064	0.000	0.000	0.000	0.000
159	A	85	LYS	1	0.772	1.029	14.505	0.040	0.040	0.000	0.000	0.000	0.000
160	A	86	SER	0	0.015	-0.062	16.300	0.065	0.065	0.000	0.000	0.000	0.000
161	A	86	SER	0	-0.050	0.061	16.549	0.000	0.000	0.000	0.000	0.000	0.000
162	A	87	ALA	0	0.046	-0.117	18.106	0.048	0.048	0.000	0.000	0.000	0.000
163	A	87	ALA	0	-0.054	0.103	20.067	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	88	TYR	0	0.075	-0.110	20.006	0.023	0.023	0.000	0.000	0.000	0.000
165	A	88	TYR	0	-0.090	0.090	18.994	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	89	ASP	0	0.139	-0.066	20.502	0.018	0.018	0.000	0.000	0.000	0.000
167	A	89	ASP	-1	-0.981	-0.847	19.113	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	90	ALA	0	0.065	-0.127	22.060	0.029	0.029	0.000	0.000	0.000	0.000
169	A	90	ALA	0	-0.146	0.098	23.161	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	91	GLY	0	-0.055	-0.114	24.302	0.005	0.005	0.000	0.000	0.000	0.000
171	A	92	VAL	0	0.024	-0.012	24.399	0.011	0.011	0.000	0.000	0.000	0.000
172	A	92	VAL	0	-0.151	0.065	23.393	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	93	TYR	0	0.118	-0.079	25.096	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	93	TYR	0	-0.119	0.092	28.479	0.007	0.007	0.000	0.000	0.000	0.000
175	A	94	GLU	0	0.044	-0.153	24.338	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	94	GLU	-1	-0.982	-0.818	25.243	-0.211	-0.211	0.000	0.000	0.000	0.000
177	A	95	VAL	0	0.124	-0.111	20.565	0.020	0.020	0.000	0.000	0.000	0.000
178	A	95	VAL	0	-0.093	0.104	18.600	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	96	ALA	0	0.085	-0.081	22.034	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	96	ALA	0	-0.037	0.114	24.468	0.006	0.006	0.000	0.000	0.000	0.000
181	A	97	LEU	0	0.097	-0.129	20.364	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	97	LEU	0	-0.074	0.119	17.506	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	98	HIS	0	0.049	-0.078	21.758	0.010	0.010	0.000	0.000	0.000	0.000
184	A	98	HIS	0	-0.080	0.077	24.467	0.000	0.000	0.000	0.000	0.000	0.000
185	A	99	LEU	0	0.117	-0.116	21.560	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	99	LEU	0	-0.104	0.110	19.631	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	100	ASP	0	0.093	-0.122	21.989	0.038	0.038	0.000	0.000	0.000	0.000
188	A	100	ASP	-1	-0.968	-0.817	22.225	-0.377	-0.377	0.000	0.000	0.000	0.000
189	A	101	PRO	0	0.020	-0.100	22.107	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	102	GLU	0	0.052	-0.031	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	102	GLU	-1	-0.952	-0.824	23.882	-0.311	-0.311	0.000	0.000	0.000	0.000
192	A	103	ARG	0	0.040	-0.090	19.290	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	103	ARG	1	0.743	1.012	15.736	0.652	0.652	0.000	0.000	0.000	0.000
194	A	104	LYS	0	0.090	-0.132	19.001	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	104	LYS	1	0.858	1.073	19.311	0.397	0.397	0.000	0.000	0.000	0.000
196	A	105	GLU	0	0.130	-0.101	14.548	0.039	0.039	0.000	0.000	0.000	0.000
197	A	105	GLU	-1	-0.980	-0.832	12.732	-1.158	-1.158	0.000	0.000	0.000	0.000
198	A	106	LEU	0	0.127	-0.088	14.605	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	106	LEU	0	-0.138	0.091	14.787	0.005	0.005	0.000	0.000	0.000	0.000
200	A	107	GLU	0	0.123	-0.124	15.734	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	107	GLU	-1	-1.026	-0.848	19.614	-0.418	-0.418	0.000	0.000	0.000	0.000
202	A	108	GLU	0	0.063	-0.146	16.210	0.061	0.061	0.000	0.000	0.000	0.000
203	A	108	GLU	-1	-1.000	-0.837	14.757	-0.850	-0.850	0.000	0.000	0.000	0.000
204	A	109	ALA	0	0.060	-0.115	12.998	0.041	0.041	0.000	0.000	0.000	0.000
205	A	109	ALA	0	-0.068	0.091	12.357	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	110	LEU	0	0.019	-0.130	13.960	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	110	LEU	0	-0.087	0.108	16.688	0.013	0.013	0.000	0.000	0.000	0.000
208	A	111	LYS	0	0.172	-0.039	16.871	0.040	0.040	0.000	0.000	0.000	0.000
209	A	111	LYS	1	0.868	1.059	18.751	0.391	0.391	0.000	0.000	0.000	0.000
210	A	112	ALA	0	0.030	-0.112	14.823	0.097	0.097	0.000	0.000	0.000	0.000
211	A	112	ALA	0	-0.093	0.076	14.095	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	113	GLU	0	-0.029	-0.119	14.706	0.043	0.043	0.000	0.000	0.000	0.000
213	A	113	GLU	-1	-0.891	-0.788	12.062	-0.970	-0.970	0.000	0.000	0.000	0.000
214	A	114	GLY	0	0.019	-0.110	15.723	0.040	0.040	0.000	0.000	0.000	0.000
215	A	115	PHE	0	0.065	-0.005	19.068	0.052	0.052	0.000	0.000	0.000	0.000
216	A	115	PHE	0	-0.095	0.089	16.613	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	116	ALA	0	0.114	-0.106	20.740	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	116	ALA	0	-0.055	0.133	25.237	0.007	0.007	0.000	0.000	0.000	0.000
219	A	117	LEU	0	-0.053	-0.150	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	117	LEU	0	-0.052	0.123	21.975	0.001	0.001	0.000	0.000	0.000	0.000
221	A	118	GLY	0	0.016	-0.079	25.586	0.013	0.013	0.000	0.000	0.000	0.000
222	A	119	PRO	0	-0.040	-0.037	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	120	LEU	0	0.050	-0.038	30.798	0.009	0.009	0.000	0.000	0.000	0.000
224	A	120	LEU	0	-0.038	0.135	30.065	0.000	0.000	0.000	0.000	0.000	0.000
225	A	121	VAL	0	0.106	-0.071	30.117	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	121	VAL	0	-0.054	0.101	32.525	0.001	0.001	0.000	0.000	0.000	0.000
227	A	122	LEU	0	0.130	-0.131	29.706	0.010	0.010	0.000	0.000	0.000	0.000
228	A	122	LEU	0	-0.119	0.130	27.470	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	123	ALA	0	0.106	-0.102	30.986	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	123	ALA	0	-0.086	0.114	35.407	0.003	0.003	0.000	0.000	0.000	0.000
231	A	124	VAL	0	-0.004	-0.148	32.553	0.002	0.002	0.000	0.000	0.000	0.000
232	A	124	VAL	0	-0.034	0.129	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	125	ARG	0	0.132	-0.092	33.858	0.002	0.002	0.000	0.000	0.000	0.000
234	A	125	ARG	1	0.874	1.092	37.800	0.120	0.120	0.000	0.000	0.000	0.000
235	A	126	VAL	0	0.052	-0.122	34.772	0.002	0.002	0.000	0.000	0.000	0.000
236	A	126	VAL	0	-0.053	0.125	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	127	LEU	0	0.001	-0.139	35.510	0.005	0.005	0.000	0.000	0.000	0.000
238	A	127	LEU	0	-0.025	0.120	37.459	0.001	0.001	0.000	0.000	0.000	0.000
239	A	128	GLY	0	0.011	-0.078	35.864	0.005	0.005	0.000	0.000	0.000	0.000
240	A	129	SER	0	0.026	-0.022	35.971	0.002	0.002	0.000	0.000	0.000	0.000
241	A	129	SER	0	-0.012	0.099	34.637	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	130	ARG	0	-0.048	-0.093	36.869	0.001	0.001	0.000	0.000	0.000	0.000
243	A	130	ARG	1	1.010	1.013	39.383	0.091	0.091	0.000	0.000	0.000	0.000

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