FMO DATABASE

FMODB ID: J2VV9

Calculation Name: 2D4P-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1071858.265665
FMO2-HF: Nuclear repulsion	1022379.650795
FMO2-HF: Total energy	-49478.614871
FMO2-MP2: Total energy	-49624.891162

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.
-33.739	-32.951	20.598	-11.561	-9.822	-0.045

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 : 0.013

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	0.832	1.033	2.693	-19.067	-16.600	2.062	-2.232	-2.296	0.025
5	A	3	PHE	0	0.139	-0.073	3.787	-3.181	-0.768	-0.023	-1.450	-0.939	0.007
6	A	3	PHE	0	-0.090	0.109	4.001	-0.173	-0.047	0.002	0.026	-0.154	0.000
7	A	4	ARG	0	0.037	-0.121	7.074	0.329	0.329	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.652	0.909	8.374	-0.170	-0.170	0.000	0.000	0.000	0.000
9	A	5	PRO	0	0.070	-0.074	10.088	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	6	PHE	0	0.122	0.040	12.749	0.086	0.086	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.144	0.061	13.089	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.006	-0.109	14.291	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.052	0.053	16.343	0.009	0.009	0.000	0.000	0.000	0.000
14	A	8	GLU	0	0.147	-0.112	17.289	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.855	-0.742	21.409	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	9	GLU	0	0.006	-0.151	17.879	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	9	GLU	-1	-0.873	-0.761	17.108	0.080	0.080	0.000	0.000	0.000	0.000
18	A	10	ASP	0	-0.030	-0.107	14.496	0.020	0.020	0.000	0.000	0.000	0.000
19	A	10	ASP	-1	-0.761	-0.732	13.186	0.015	0.015	0.000	0.000	0.000	0.000
20	A	11	LEU	0	0.162	-0.090	15.467	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	11	LEU	0	-0.086	0.104	19.672	0.002	0.002	0.000	0.000	0.000	0.000
22	A	12	ASP	0	0.080	-0.134	17.616	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	12	ASP	-1	-0.984	-0.823	17.379	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	13	ARG	0	0.032	-0.126	12.807	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	13	ARG	1	0.800	1.012	10.607	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	14	LEU	0	0.075	-0.079	13.517	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	14	LEU	0	-0.088	0.102	13.417	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	15	ASN	0	0.122	-0.063	14.906	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	15	ASN	0	-0.143	0.051	18.809	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	16	ARG	0	0.051	-0.105	15.004	0.003	0.003	0.000	0.000	0.000	0.000
31	A	16	ARG	1	0.797	0.995	12.194	0.361	0.361	0.000	0.000	0.000	0.000
32	A	17	LEU	0	0.031	-0.114	13.441	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	17	LEU	0	-0.125	0.105	10.239	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	18	ALA	0	0.081	-0.105	14.623	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	18	ALA	0	-0.091	0.115	17.853	0.012	0.012	0.000	0.000	0.000	0.000
36	A	19	GLY	0	0.006	-0.099	17.927	0.030	0.030	0.000	0.000	0.000	0.000
37	A	20	LYS	0	0.040	0.019	19.961	0.027	0.027	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.899	1.058	23.598	0.275	0.275	0.000	0.000	0.000	0.000
39	A	21	ARG	0	0.045	-0.112	22.043	0.037	0.037	0.000	0.000	0.000	0.000
40	A	21	ARG	1	0.798	1.034	20.012	0.405	0.405	0.000	0.000	0.000	0.000
41	A	22	PRO	0	0.115	-0.042	21.510	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	23	VAL	0	0.093	-0.013	20.045	0.010	0.010	0.000	0.000	0.000	0.000
43	A	23	VAL	0	-0.071	0.129	18.336	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	24	SER	0	0.073	-0.037	21.494	0.012	0.012	0.000	0.000	0.000	0.000
45	A	24	SER	0	-0.041	0.047	25.544	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	LEU	0	0.160	-0.100	22.717	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	25	LEU	0	-0.053	0.144	22.662	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	26	GLY	0	-0.033	-0.120	23.809	0.007	0.007	0.000	0.000	0.000	0.000
49	A	27	ALA	0	0.144	0.024	23.485	0.015	0.015	0.000	0.000	0.000	0.000
50	A	27	ALA	0	-0.088	0.091	22.923	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	28	LEU	0	0.137	-0.094	19.894	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	28	LEU	0	-0.115	0.121	18.158	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	29	ARG	0	0.105	-0.079	20.540	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	29	ARG	1	0.690	0.930	23.607	0.047	0.047	0.000	0.000	0.000	0.000
55	A	30	PHE	0	0.080	-0.079	22.981	0.018	0.018	0.000	0.000	0.000	0.000
56	A	30	PHE	0	-0.122	0.076	23.826	0.007	0.007	0.000	0.000	0.000	0.000
57	A	31	PHE	0	0.069	-0.080	20.163	0.019	0.019	0.000	0.000	0.000	0.000
58	A	31	PHE	0	-0.105	0.070	19.197	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	32	ALA	0	0.143	-0.092	18.546	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	32	ALA	0	-0.061	0.110	19.046	0.006	0.006	0.000	0.000	0.000	0.000
61	A	33	ARG	0	0.048	-0.088	19.574	0.018	0.018	0.000	0.000	0.000	0.000
62	A	33	ARG	1	0.841	1.049	23.801	0.079	0.079	0.000	0.000	0.000	0.000
63	A	34	THR	0	-0.017	-0.072	21.635	0.023	0.023	0.000	0.000	0.000	0.000
64	A	34	THR	0	-0.079	0.034	20.482	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	35	GLY	0	-0.008	-0.088	19.267	0.011	0.011	0.000	0.000	0.000	0.000
66	A	36	HIS	0	0.040	0.028	17.789	0.007	0.007	0.000	0.000	0.000	0.000
67	A	36	HIS	1	0.725	0.973	19.004	0.185	0.185	0.000	0.000	0.000	0.000
68	A	37	SER	0	0.101	-0.070	15.879	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	37	SER	0	-0.036	0.056	16.694	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	38	PHE	0	0.010	-0.116	11.761	0.123	0.123	0.000	0.000	0.000	0.000
71	A	38	PHE	0	-0.073	0.116	10.772	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	39	LEU	0	0.166	-0.089	9.980	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	39	LEU	0	-0.110	0.096	8.750	0.035	0.035	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.078	-0.096	6.090	0.395	0.395	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.071	0.094	5.227	-0.151	-0.139	-0.001	-0.002	-0.008	0.000
76	A	41	GLU	0	0.009	-0.137	4.313	-0.467	-0.322	-0.001	-0.069	-0.076	0.000
77	A	41	GLU	-1	-0.823	-0.751	5.037	0.467	0.467	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.103	-0.083	2.285	0.163	0.639	4.492	-3.035	-1.933	-0.018
79	A	42	GLU	-1	-0.943	-0.817	1.814	-10.033	-14.815	14.045	-5.057	-4.206	-0.059
80	A	43	GLY	0	0.024	-0.100	3.255	-0.250	-0.540	0.023	0.321	-0.053	0.000
81	A	44	GLU	0	0.042	-0.013	5.733	0.160	0.160	0.000	0.000	0.000	0.000
82	A	44	GLU	-1	-0.922	-0.813	9.006	0.519	0.519	0.000	0.000	0.000	0.000
83	A	45	GLU	0	0.114	-0.120	7.107	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	45	GLU	-1	-0.856	-0.729	7.312	-0.513	-0.513	0.000	0.000	0.000	0.000
85	A	46	PRO	0	-0.042	-0.122	6.518	-0.215	-0.215	0.000	0.000	0.000	0.000
86	A	47	MET	0	0.034	-0.042	6.086	0.330	0.330	0.000	0.000	0.000	0.000
87	A	47	MET	0	-0.046	0.148	4.949	0.077	0.112	-0.001	-0.003	-0.030	0.000
88	A	48	GLY	0	0.062	-0.118	7.579	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	49	PHE	0	0.042	0.022	9.539	0.013	0.013	0.000	0.000	0.000	0.000
90	A	49	PHE	0	-0.057	0.080	12.271	0.053	0.053	0.000	0.000	0.000	0.000
91	A	50	ALA	0	0.110	-0.100	11.839	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	50	ALA	0	-0.039	0.119	13.021	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	51	LEU	0	0.042	-0.106	14.204	0.043	0.043	0.000	0.000	0.000	0.000
94	A	51	LEU	0	-0.131	0.067	16.838	0.009	0.009	0.000	0.000	0.000	0.000
95	A	52	ALA	0	0.159	-0.095	17.789	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	52	ALA	0	-0.057	0.126	17.827	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	53	GLN	0	0.020	-0.115	19.515	0.023	0.023	0.000	0.000	0.000	0.000
98	A	53	GLN	0	-0.063	0.079	23.170	0.022	0.022	0.000	0.000	0.000	0.000
99	A	54	ALA	0	0.172	-0.067	22.785	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	54	ALA	0	-0.093	0.099	24.840	0.004	0.004	0.000	0.000	0.000	0.000
101	A	55	VAL	0	-0.008	-0.145	25.401	0.012	0.012	0.000	0.000	0.000	0.000
102	A	55	VAL	0	-0.085	0.108	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	56	TRP	0	0.134	-0.075	28.507	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	56	TRP	0	-0.112	0.091	31.893	0.002	0.002	0.000	0.000	0.000	0.000
105	A	57	GLN	0	0.054	-0.130	31.520	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	57	GLN	0	-0.106	0.099	30.387	0.002	0.002	0.000	0.000	0.000	0.000
107	A	58	GLY	0	-0.008	-0.107	33.337	0.003	0.003	0.000	0.000	0.000	0.000
108	A	59	GLU	0	0.049	-0.035	34.767	0.008	0.008	0.000	0.000	0.000	0.000
109	A	59	GLU	-1	-1.003	-0.852	35.706	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	60	ALA	0	0.102	-0.074	31.917	0.006	0.006	0.000	0.000	0.000	0.000
111	A	60	ALA	0	-0.038	0.117	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	61	THR	0	-0.040	-0.095	28.554	0.001	0.001	0.000	0.000	0.000	0.000
113	A	61	THR	0	-0.005	0.068	26.716	0.003	0.003	0.000	0.000	0.000	0.000
114	A	62	THR	0	0.098	-0.065	26.140	0.000	0.000	0.000	0.000	0.000	0.000
115	A	62	THR	0	-0.101	0.049	25.336	0.006	0.006	0.000	0.000	0.000	0.000
116	A	63	VAL	0	0.137	-0.083	21.972	0.016	0.016	0.000	0.000	0.000	0.000
117	A	63	VAL	0	-0.115	0.098	19.951	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	64	LEU	0	0.129	-0.095	22.466	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	64	LEU	0	-0.130	0.094	23.304	0.006	0.006	0.000	0.000	0.000	0.000
120	A	65	VAL	0	0.050	-0.137	18.686	0.025	0.025	0.000	0.000	0.000	0.000
121	A	65	VAL	0	-0.054	0.125	16.755	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	66	THR	0	0.052	-0.070	19.827	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	66	THR	0	-0.073	0.056	21.366	0.018	0.018	0.000	0.000	0.000	0.000
124	A	67	ARG	0	0.091	-0.105	18.895	0.017	0.017	0.000	0.000	0.000	0.000
125	A	67	ARG	1	0.625	0.944	17.624	0.457	0.457	0.000	0.000	0.000	0.000
126	A	68	ILE	0	0.043	-0.100	14.940	0.025	0.025	0.000	0.000	0.000	0.000
127	A	68	ILE	0	-0.046	0.132	12.220	0.010	0.010	0.000	0.000	0.000	0.000
128	A	69	GLU	0	0.000	-0.139	13.559	0.060	0.060	0.000	0.000	0.000	0.000
129	A	69	GLU	-1	-0.801	-0.718	13.877	-0.592	-0.592	0.000	0.000	0.000	0.000
130	A	70	GLY	0	0.063	-0.110	10.269	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	71	ARG	0	0.051	-0.006	9.319	0.210	0.210	0.000	0.000	0.000	0.000
132	A	71	ARG	1	0.740	0.976	8.884	1.046	1.046	0.000	0.000	0.000	0.000
133	A	72	SER	0	0.088	-0.004	8.444	0.213	0.213	0.000	0.000	0.000	0.000
134	A	72	SER	0	-0.033	0.045	6.552	-0.152	-0.152	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.123	-0.090	9.213	-0.212	-0.212	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.098	0.124	10.981	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	74	GLU	0	0.096	-0.134	6.160	0.464	0.464	0.000	0.000	0.000	0.000
138	A	74	GLU	-1	-1.011	-0.831	4.309	-5.651	-5.465	0.002	-0.057	-0.132	0.000
139	A	75	ALA	0	0.095	-0.091	5.320	-0.654	-0.654	-0.002	-0.003	0.005	0.000
140	A	75	ALA	0	-0.081	0.086	5.885	0.113	0.113	0.000	0.000	0.000	0.000
141	A	76	LEU	0	0.050	-0.107	6.213	0.244	0.244	0.000	0.000	0.000	0.000
142	A	76	LEU	0	-0.078	0.112	10.511	0.065	0.065	0.000	0.000	0.000	0.000
143	A	77	ARG	0	0.094	-0.104	9.220	0.275	0.275	0.000	0.000	0.000	0.000
144	A	77	ARG	1	0.745	1.012	8.877	1.036	1.036	0.000	0.000	0.000	0.000
145	A	78	GLY	0	-0.012	-0.108	6.692	0.374	0.374	0.000	0.000	0.000	0.000
146	A	79	LEU	0	0.137	0.008	7.758	0.388	0.388	0.000	0.000	0.000	0.000
147	A	79	LEU	0	-0.135	0.095	8.143	0.037	0.037	0.000	0.000	0.000	0.000
148	A	80	LEU	0	0.019	-0.105	9.820	0.262	0.262	0.000	0.000	0.000	0.000
149	A	80	LEU	0	-0.070	0.101	12.546	0.016	0.016	0.000	0.000	0.000	0.000
150	A	81	ARG	0	0.107	-0.085	11.273	0.177	0.177	0.000	0.000	0.000	0.000
151	A	81	ARG	1	0.817	1.032	7.093	1.415	1.415	0.000	0.000	0.000	0.000
152	A	82	ALA	0	0.063	-0.079	11.072	0.214	0.214	0.000	0.000	0.000	0.000
153	A	82	ALA	0	-0.056	0.097	10.279	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	83	VAL	0	0.053	-0.120	12.249	0.143	0.143	0.000	0.000	0.000	0.000
155	A	83	VAL	0	-0.087	0.092	13.855	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	84	VAL	0	0.124	-0.067	15.211	0.095	0.095	0.000	0.000	0.000	0.000
157	A	84	VAL	0	-0.080	0.119	15.733	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	85	LYS	0	0.092	-0.094	15.394	0.055	0.055	0.000	0.000	0.000	0.000
159	A	85	LYS	1	0.739	0.986	14.613	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	86	SER	0	0.036	-0.058	16.405	0.062	0.062	0.000	0.000	0.000	0.000
161	A	86	SER	0	-0.052	0.052	16.635	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	87	ALA	0	0.047	-0.097	18.210	0.046	0.046	0.000	0.000	0.000	0.000
163	A	87	ALA	0	-0.055	0.089	20.147	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	88	TYR	0	0.071	-0.095	20.116	0.020	0.020	0.000	0.000	0.000	0.000
165	A	88	TYR	0	-0.085	0.080	19.014	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	89	ASP	0	0.107	-0.089	20.620	0.017	0.017	0.000	0.000	0.000	0.000
167	A	89	ASP	-1	-0.923	-0.818	18.853	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	90	ALA	0	0.057	-0.079	22.162	0.028	0.028	0.000	0.000	0.000	0.000
169	A	90	ALA	0	-0.138	0.068	23.255	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	91	GLY	0	-0.037	-0.116	24.408	0.003	0.003	0.000	0.000	0.000	0.000
171	A	92	VAL	0	0.034	-0.014	24.505	0.008	0.008	0.000	0.000	0.000	0.000
172	A	92	VAL	0	-0.140	0.070	23.582	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	93	TYR	0	0.097	-0.065	25.199	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	93	TYR	0	-0.115	0.086	28.601	0.006	0.006	0.000	0.000	0.000	0.000
175	A	94	GLU	0	0.030	-0.129	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	94	GLU	-1	-0.905	-0.799	25.466	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	95	VAL	0	0.127	-0.101	20.651	0.019	0.019	0.000	0.000	0.000	0.000
178	A	95	VAL	0	-0.101	0.099	18.666	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	96	ALA	0	0.103	-0.092	22.115	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	96	ALA	0	-0.063	0.121	24.520	0.006	0.006	0.000	0.000	0.000	0.000
181	A	97	LEU	0	0.090	-0.114	20.376	0.002	0.002	0.000	0.000	0.000	0.000
182	A	97	LEU	0	-0.075	0.103	17.437	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	98	HIS	0	0.059	-0.082	21.807	0.010	0.010	0.000	0.000	0.000	0.000
184	A	98	HIS	0	-0.084	0.074	24.411	0.000	0.000	0.000	0.000	0.000	0.000
185	A	99	LEU	0	0.118	-0.115	21.563	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	99	LEU	0	-0.093	0.107	19.653	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	100	ASP	0	0.055	-0.107	22.019	0.039	0.039	0.000	0.000	0.000	0.000
188	A	100	ASP	-1	-0.940	-0.818	22.248	-0.402	-0.402	0.000	0.000	0.000	0.000
189	A	101	PRO	0	0.007	-0.112	22.107	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	102	GLU	0	0.098	-0.004	23.535	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	102	GLU	-1	-0.966	-0.828	24.037	-0.322	-0.322	0.000	0.000	0.000	0.000
192	A	103	ARG	0	0.031	-0.096	19.256	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	103	ARG	1	0.720	0.980	16.223	0.653	0.653	0.000	0.000	0.000	0.000
194	A	104	LYS	0	0.097	-0.109	18.996	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	104	LYS	1	0.751	1.012	19.624	0.415	0.415	0.000	0.000	0.000	0.000
196	A	105	GLU	0	0.147	-0.110	14.516	0.044	0.044	0.000	0.000	0.000	0.000
197	A	105	GLU	-1	-0.940	-0.820	12.521	-1.231	-1.231	0.000	0.000	0.000	0.000
198	A	106	LEU	0	0.112	-0.084	14.609	-0.104	-0.104	0.000	0.000	0.000	0.000
199	A	106	LEU	0	-0.122	0.084	14.692	0.006	0.006	0.000	0.000	0.000	0.000
200	A	107	GLU	0	0.120	-0.098	15.743	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	107	GLU	-1	-0.953	-0.814	19.583	-0.420	-0.420	0.000	0.000	0.000	0.000
202	A	108	GLU	0	0.062	-0.145	16.268	0.064	0.064	0.000	0.000	0.000	0.000
203	A	108	GLU	-1	-0.993	-0.836	14.778	-0.854	-0.854	0.000	0.000	0.000	0.000
204	A	109	ALA	0	0.070	-0.113	13.046	0.045	0.045	0.000	0.000	0.000	0.000
205	A	109	ALA	0	-0.070	0.086	12.391	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	110	LEU	0	0.011	-0.119	13.995	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	110	LEU	0	-0.084	0.098	16.719	0.014	0.014	0.000	0.000	0.000	0.000
208	A	111	LYS	0	0.189	-0.044	16.920	0.043	0.043	0.000	0.000	0.000	0.000
209	A	111	LYS	1	0.857	1.060	18.713	0.391	0.391	0.000	0.000	0.000	0.000
210	A	112	ALA	0	0.049	-0.107	14.903	0.098	0.098	0.000	0.000	0.000	0.000
211	A	112	ALA	0	-0.115	0.079	14.176	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	113	GLU	0	-0.025	-0.114	14.729	0.047	0.047	0.000	0.000	0.000	0.000
213	A	113	GLU	-1	-0.881	-0.774	11.897	-0.942	-0.942	0.000	0.000	0.000	0.000
214	A	114	GLY	0	0.021	-0.114	15.800	0.040	0.040	0.000	0.000	0.000	0.000
215	A	115	PHE	0	0.053	0.009	19.128	0.052	0.052	0.000	0.000	0.000	0.000
216	A	115	PHE	0	-0.098	0.081	16.388	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	116	ALA	0	0.135	-0.105	20.809	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	116	ALA	0	-0.058	0.131	25.268	0.007	0.007	0.000	0.000	0.000	0.000
219	A	117	LEU	0	-0.051	-0.133	24.213	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	117	LEU	0	-0.059	0.106	21.878	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	118	GLY	0	0.028	-0.079	25.634	0.012	0.012	0.000	0.000	0.000	0.000
222	A	119	PRO	0	-0.045	-0.042	28.663	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	120	LEU	0	0.065	-0.014	30.873	0.008	0.008	0.000	0.000	0.000	0.000
224	A	120	LEU	0	-0.045	0.121	30.113	0.000	0.000	0.000	0.000	0.000	0.000
225	A	121	VAL	0	0.094	-0.088	30.168	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	121	VAL	0	-0.053	0.107	32.452	0.001	0.001	0.000	0.000	0.000	0.000
227	A	122	LEU	0	0.107	-0.111	29.679	0.011	0.011	0.000	0.000	0.000	0.000
228	A	122	LEU	0	-0.105	0.119	27.375	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	123	ALA	0	0.117	-0.107	31.025	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	123	ALA	0	-0.091	0.115	35.364	0.003	0.003	0.000	0.000	0.000	0.000
231	A	124	VAL	0	0.014	-0.155	32.606	0.003	0.003	0.000	0.000	0.000	0.000
232	A	124	VAL	0	-0.044	0.133	30.464	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	125	ARG	0	0.128	-0.064	33.884	0.002	0.002	0.000	0.000	0.000	0.000
234	A	125	ARG	1	0.868	1.071	37.807	0.121	0.121	0.000	0.000	0.000	0.000
235	A	126	VAL	0	0.066	-0.132	34.825	0.002	0.002	0.000	0.000	0.000	0.000
236	A	126	VAL	0	-0.054	0.129	32.835	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	127	LEU	0	-0.002	-0.130	35.521	0.005	0.005	0.000	0.000	0.000	0.000
238	A	127	LEU	0	-0.049	0.120	37.634	0.001	0.001	0.000	0.000	0.000	0.000
239	A	128	GLY	0	0.029	-0.086	35.863	0.005	0.005	0.000	0.000	0.000	0.000
240	A	129	SER	0	0.001	-0.011	35.984	0.003	0.003	0.000	0.000	0.000	0.000
241	A	129	SER	0	-0.019	0.078	34.109	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	130	ARG	0	-0.006	-0.079	36.867	0.001	0.001	0.000	0.000	0.000	0.000
243	A	130	ARG	1	1.007	1.012	39.458	0.094	0.094	0.000	0.000	0.000	0.000

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