FMO DATABASE

FMODB ID: J4LJ9

Calculation Name: 2SPC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2SPC

Chain ID: A

ChEMBL ID:

UniProt ID: P13395

Base Structure: X-ray

Registration Date: 2025-07-14

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-624509.603071
FMO2-HF: Nuclear repulsion	581378.106695
FMO2-HF: Total energy	-43131.496376
FMO2-MP2: Total energy	-43257.059954

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:0:GLN)

Summations of interaction energy for fragment #1(A:0:GLN)

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.
-0.657	0.283	5.15	-2.957	-3.135	0.001

Interaction energy analysis for fragmet #1(A:0:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.174 / q_NPA : 0.057

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	ASN	0	-0.089	0.102	4.349	-0.725	-0.416	-0.001	-0.084	-0.224	0.000
5	A	2	LEU	0	0.067	-0.091	3.808	-1.567	-0.568	0.006	-0.560	-0.444	0.002
6	A	2	LEU	0	-0.063	0.104	5.972	0.071	0.071	0.000	0.000	0.000	0.000
7	A	3	ASP	0	0.038	-0.104	6.037	0.018	0.018	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.820	-0.797	6.373	1.252	1.252	0.000	0.000	0.000	0.000
9	A	4	LEU	0	0.154	-0.085	3.897	-0.473	-0.346	0.002	-0.050	-0.079	0.000
10	A	4	LEU	0	-0.134	0.091	1.742	1.703	-0.427	4.975	-1.479	-1.367	0.005
11	A	5	GLN	0	0.077	-0.094	4.767	0.053	0.137	-0.002	-0.007	-0.076	0.000
12	A	5	GLN	0	-0.111	0.076	3.180	-1.304	0.247	0.170	-0.777	-0.945	-0.006
13	A	6	LEU	0	0.091	-0.145	5.711	0.052	0.052	0.000	0.000	0.000	0.000
14	A	6	LEU	0	-0.102	0.132	9.758	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	7	TYR	0	0.095	-0.073	8.413	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	7	TYR	0	-0.033	0.088	7.916	0.030	0.030	0.000	0.000	0.000	0.000
17	A	8	MET	0	0.066	-0.072	7.711	0.029	0.029	0.000	0.000	0.000	0.000
18	A	8	MET	0	-0.036	0.085	6.110	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	9	ARG	0	0.180	-0.054	8.845	0.000	0.000	0.000	0.000	0.000	0.000
20	A	9	ARG	1	0.706	0.989	10.312	0.116	0.116	0.000	0.000	0.000	0.000
21	A	10	ASP	0	0.097	-0.103	11.302	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	10	ASP	-1	-0.986	-0.799	12.716	0.033	0.033	0.000	0.000	0.000	0.000
23	A	11	CYS	0	0.029	-0.140	12.226	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	11	CYS	0	-0.074	0.094	11.720	0.025	0.025	0.000	0.000	0.000	0.000
25	A	12	GLU	0	0.119	-0.044	12.830	0.011	0.011	0.000	0.000	0.000	0.000
26	A	12	GLU	-1	-1.018	-0.883	11.695	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	13	LEU	0	0.060	-0.118	14.582	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	13	LEU	0	-0.155	0.074	15.506	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	14	ALA	0	0.123	-0.115	16.724	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	14	ALA	0	-0.106	0.111	17.561	0.005	0.005	0.000	0.000	0.000	0.000
31	A	15	GLU	0	0.071	-0.141	17.373	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	15	GLU	-1	-0.960	-0.823	15.805	0.130	0.130	0.000	0.000	0.000	0.000
33	A	16	SER	0	0.072	-0.074	18.880	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	16	SER	0	-0.092	0.062	19.321	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	17	TRP	0	0.080	-0.086	20.738	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	17	TRP	0	-0.125	0.070	22.106	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	18	MET	0	-0.003	-0.121	22.139	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	18	MET	0	-0.046	0.108	20.080	0.005	0.005	0.000	0.000	0.000	0.000
39	A	19	SER	0	0.141	-0.066	23.095	0.002	0.002	0.000	0.000	0.000	0.000
40	A	19	SER	0	-0.055	0.068	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	20	ALA	0	0.052	-0.113	24.795	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	20	ALA	0	-0.139	0.100	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	21	ARG	0	0.063	-0.112	26.866	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	21	ARG	1	0.807	1.056	27.701	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	22	GLU	0	0.095	-0.108	27.608	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	22	GLU	-1	-0.991	-0.853	26.541	0.054	0.054	0.000	0.000	0.000	0.000
47	A	23	ALA	0	0.066	-0.097	29.183	0.001	0.001	0.000	0.000	0.000	0.000
48	A	23	ALA	0	-0.108	0.074	29.703	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	24	PHE	0	0.051	-0.063	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	24	PHE	0	-0.138	0.046	31.830	0.000	0.000	0.000	0.000	0.000	0.000
51	A	25	LEU	0	0.089	-0.131	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	25	LEU	0	-0.068	0.112	31.266	0.001	0.001	0.000	0.000	0.000	0.000
53	A	26	ASN	0	0.091	-0.011	33.794	0.001	0.001	0.000	0.000	0.000	0.000
54	A	26	ASN	0	-0.103	0.028	34.055	0.002	0.002	0.000	0.000	0.000	0.000
55	A	27	ALA	0	0.223	-0.046	35.504	0.000	0.000	0.000	0.000	0.000	0.000
56	A	27	ALA	0	-0.196	0.060	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	28	ASP	0	0.037	-0.107	37.109	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	28	ASP	-1	-0.979	-0.851	37.096	0.018	0.018	0.000	0.000	0.000	0.000
59	A	29	ASP	0	-0.003	-0.119	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	29	ASP	-1	-0.944	-0.830	38.582	0.020	0.020	0.000	0.000	0.000	0.000
61	A	30	ASP	0	0.114	-0.090	40.046	0.001	0.001	0.000	0.000	0.000	0.000
62	A	30	ASP	-1	-0.980	-0.856	39.399	0.007	0.007	0.000	0.000	0.000	0.000
63	A	31	ALA	0	-0.015	-0.157	42.012	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	31	ALA	0	-0.120	0.079	43.199	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	32	ASN	0	-0.018	-0.033	41.723	0.000	0.000	0.000	0.000	0.000	0.000
66	A	32	ASN	0	-0.151	0.002	40.895	0.002	0.002	0.000	0.000	0.000	0.000
67	A	33	ALA	0	0.224	-0.042	42.778	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	33	ALA	0	-0.152	0.030	43.368	0.000	0.000	0.000	0.000	0.000	0.000
69	A	34	GLY	0	0.038	-0.091	44.672	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	35	GLY	0	0.011	0.015	48.395	0.001	0.001	0.000	0.000	0.000	0.000
71	A	36	ASN	0	0.071	0.003	50.121	0.000	0.000	0.000	0.000	0.000	0.000
72	A	36	ASN	0	-0.076	0.093	50.520	0.001	0.001	0.000	0.000	0.000	0.000
73	A	37	VAL	0	0.092	-0.130	49.587	0.001	0.001	0.000	0.000	0.000	0.000
74	A	37	VAL	0	-0.062	0.136	50.843	0.000	0.000	0.000	0.000	0.000	0.000
75	A	38	GLU	0	0.163	-0.071	49.069	0.002	0.002	0.000	0.000	0.000	0.000
76	A	38	GLU	-1	-1.013	-0.864	49.551	0.014	0.014	0.000	0.000	0.000	0.000
77	A	39	ALA	0	0.064	-0.120	46.280	0.002	0.002	0.000	0.000	0.000	0.000
78	A	39	ALA	0	-0.095	0.094	46.249	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	40	LEU	0	0.064	-0.150	45.142	0.000	0.000	0.000	0.000	0.000	0.000
80	A	40	LEU	0	-0.088	0.132	46.076	0.000	0.000	0.000	0.000	0.000	0.000
81	A	41	ILE	0	0.112	-0.104	44.193	0.002	0.002	0.000	0.000	0.000	0.000
82	A	41	ILE	0	-0.120	0.132	45.232	0.000	0.000	0.000	0.000	0.000	0.000
83	A	42	LYS	0	0.109	-0.123	43.188	0.003	0.003	0.000	0.000	0.000	0.000
84	A	42	LYS	1	0.763	1.039	41.746	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	43	LYS	0	0.086	-0.104	40.615	0.001	0.001	0.000	0.000	0.000	0.000
86	A	43	LYS	1	0.771	1.045	39.701	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	44	HIS	0	0.094	-0.084	39.302	0.001	0.001	0.000	0.000	0.000	0.000
88	A	44	HIS	0	-0.098	0.093	40.332	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	45	GLU	0	0.102	-0.153	38.786	0.004	0.004	0.000	0.000	0.000	0.000
90	A	45	GLU	-1	-0.917	-0.795	39.493	0.023	0.023	0.000	0.000	0.000	0.000
91	A	46	ASP	0	0.091	-0.143	36.678	0.003	0.003	0.000	0.000	0.000	0.000
92	A	46	ASP	-1	-0.933	-0.769	36.806	0.020	0.020	0.000	0.000	0.000	0.000
93	A	47	PHE	0	0.025	-0.125	34.789	0.001	0.001	0.000	0.000	0.000	0.000
94	A	47	PHE	0	-0.113	0.114	35.680	0.000	0.000	0.000	0.000	0.000	0.000
95	A	48	ASP	0	0.135	-0.106	33.716	0.005	0.005	0.000	0.000	0.000	0.000
96	A	48	ASP	-1	-0.967	-0.829	36.335	0.047	0.047	0.000	0.000	0.000	0.000
97	A	49	LYS	0	0.069	-0.118	33.370	0.007	0.007	0.000	0.000	0.000	0.000
98	A	49	LYS	1	0.744	1.011	33.455	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	50	ALA	0	0.026	-0.110	30.545	0.003	0.003	0.000	0.000	0.000	0.000
100	A	50	ALA	0	-0.093	0.088	30.673	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	51	ILE	0	0.103	-0.188	29.164	0.004	0.004	0.000	0.000	0.000	0.000
102	A	51	ILE	0	-0.107	0.187	30.394	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	52	ASN	0	0.084	-0.032	28.870	0.009	0.009	0.000	0.000	0.000	0.000
104	A	52	ASN	0	-0.121	0.048	30.815	0.005	0.005	0.000	0.000	0.000	0.000
105	A	53	GLY	0	0.030	-0.112	27.515	0.007	0.007	0.000	0.000	0.000	0.000
106	A	54	HIS	0	0.063	-0.042	24.711	0.006	0.006	0.000	0.000	0.000	0.000
107	A	54	HIS	0	-0.043	0.143	24.160	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	55	GLU	0	0.120	-0.144	23.776	0.013	0.013	0.000	0.000	0.000	0.000
109	A	55	GLU	-1	-0.979	-0.787	26.946	0.094	0.094	0.000	0.000	0.000	0.000
110	A	56	GLN	0	0.061	-0.141	24.161	0.019	0.019	0.000	0.000	0.000	0.000
111	A	56	GLN	0	-0.083	0.112	25.249	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	57	LYS	0	0.085	-0.130	21.450	0.014	0.014	0.000	0.000	0.000	0.000
113	A	57	LYS	1	0.807	1.111	17.211	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	58	ILE	0	0.006	-0.132	19.704	0.017	0.017	0.000	0.000	0.000	0.000
115	A	58	ILE	0	-0.059	0.126	20.113	0.002	0.002	0.000	0.000	0.000	0.000
116	A	59	ALA	0	0.193	-0.102	19.338	0.033	0.033	0.000	0.000	0.000	0.000
117	A	59	ALA	0	-0.084	0.134	22.755	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	60	ALA	0	0.123	-0.133	19.424	0.030	0.030	0.000	0.000	0.000	0.000
119	A	60	ALA	0	-0.108	0.105	19.061	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	61	LEU	0	-0.043	-0.135	15.523	0.022	0.022	0.000	0.000	0.000	0.000
121	A	61	LEU	0	-0.040	0.095	13.964	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	62	GLN	0	0.088	-0.095	14.832	0.070	0.070	0.000	0.000	0.000	0.000
123	A	62	GLN	0	-0.033	0.144	17.459	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	63	THR	0	0.045	-0.077	16.522	0.051	0.051	0.000	0.000	0.000	0.000
125	A	63	THR	0	-0.066	0.075	17.743	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	64	VAL	0	0.072	-0.134	13.363	0.030	0.030	0.000	0.000	0.000	0.000
127	A	64	VAL	0	-0.077	0.106	11.232	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	65	ALA	0	0.099	-0.122	11.543	0.109	0.109	0.000	0.000	0.000	0.000
129	A	65	ALA	0	-0.056	0.129	12.817	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	66	ASP	0	0.059	-0.124	12.360	0.161	0.161	0.000	0.000	0.000	0.000
131	A	66	ASP	-1	-0.999	-0.831	16.631	0.400	0.400	0.000	0.000	0.000	0.000
132	A	67	GLN	0	0.097	-0.124	13.971	0.037	0.037	0.000	0.000	0.000	0.000
133	A	67	GLN	0	-0.100	0.111	13.409	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	68	LEU	0	0.010	-0.123	9.216	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	68	LEU	0	-0.057	0.114	7.430	0.047	0.047	0.000	0.000	0.000	0.000
136	A	69	ILE	0	0.086	-0.117	10.313	0.270	0.270	0.000	0.000	0.000	0.000
137	A	69	ILE	0	-0.074	0.142	11.229	0.006	0.006	0.000	0.000	0.000	0.000
138	A	70	ALA	0	0.086	-0.116	11.902	0.043	0.043	0.000	0.000	0.000	0.000
139	A	70	ALA	0	-0.048	0.131	15.254	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	71	GLN	0	0.017	-0.143	11.760	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	71	GLN	0	-0.080	0.098	9.786	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	72	ASN	0	0.060	-0.083	10.392	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	72	ASN	0	-0.100	0.075	7.397	0.217	0.217	0.000	0.000	0.000	0.000
144	A	73	HIS	0	0.114	-0.131	11.219	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	73	HIS	0	-0.043	0.140	13.626	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	74	TYR	0	0.040	-0.099	14.822	-0.076	-0.076	0.000	0.000	0.000	0.000
147	A	74	TYR	0	-0.072	0.090	15.389	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	75	ALA	0	0.084	-0.119	12.987	-0.139	-0.139	0.000	0.000	0.000	0.000
149	A	75	ALA	0	-0.078	0.137	12.299	0.033	0.033	0.000	0.000	0.000	0.000
150	A	76	SER	0	0.041	-0.137	14.055	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	76	SER	0	-0.033	0.121	13.034	0.002	0.002	0.000	0.000	0.000	0.000
152	A	77	ASN	0	0.080	-0.140	15.239	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	77	ASN	0	-0.064	0.115	18.681	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	78	LEU	0	0.056	-0.082	17.843	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	78	LEU	0	-0.102	0.112	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	79	VAL	0	0.029	-0.140	16.935	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	79	VAL	0	-0.094	0.147	15.195	0.000	0.000	0.000	0.000	0.000	0.000
158	A	80	ASP	0	0.077	-0.151	18.239	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	80	ASP	-1	-0.890	-0.747	19.240	0.323	0.323	0.000	0.000	0.000	0.000
160	A	81	GLU	0	0.135	-0.105	20.503	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	81	GLU	-1	-0.939	-0.826	22.730	0.234	0.234	0.000	0.000	0.000	0.000
162	A	82	LYS	0	0.083	-0.169	22.040	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	82	LYS	1	0.862	1.123	21.636	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	83	ARG	0	0.038	-0.094	22.312	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	83	ARG	1	0.783	1.004	21.854	-0.242	-0.242	0.000	0.000	0.000	0.000
166	A	84	LYS	0	0.036	-0.148	23.727	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	84	LYS	1	0.870	1.103	24.100	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	85	GLN	0	0.136	-0.091	26.469	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	85	GLN	0	-0.101	0.081	26.938	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	86	VAL	0	-0.014	-0.151	26.890	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	86	VAL	0	-0.087	0.124	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	87	LEU	0	0.043	-0.121	27.772	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	87	LEU	0	-0.042	0.106	26.573	0.002	0.002	0.000	0.000	0.000	0.000
174	A	88	GLU	0	0.115	-0.089	29.472	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	88	GLU	-1	-0.913	-0.781	31.546	0.107	0.107	0.000	0.000	0.000	0.000
176	A	89	ARG	0	0.081	-0.106	31.564	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	89	ARG	1	0.839	1.060	28.855	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	90	TRP	0	0.009	-0.097	32.138	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	90	TRP	0	-0.059	0.088	31.648	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	91	ARG	0	0.120	-0.109	33.438	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	91	ARG	1	0.803	1.070	34.488	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	92	HIS	0	0.083	-0.065	35.653	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	92	HIS	0	-0.071	0.088	37.268	0.001	0.001	0.000	0.000	0.000	0.000
184	A	93	LEU	0	0.158	-0.104	36.601	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	93	LEU	0	-0.102	0.056	35.188	0.000	0.000	0.000	0.000	0.000	0.000
186	A	94	LYS	0	0.028	-0.113	36.998	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	94	LYS	1	0.871	1.088	36.646	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	95	GLU	0	0.039	-0.136	38.547	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	95	GLU	-1	-0.991	-0.803	40.237	0.062	0.062	0.000	0.000	0.000	0.000
190	A	96	GLY	0	0.014	-0.097	41.258	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	97	LEU	0	-0.001	-0.009	41.274	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	97	LEU	0	-0.087	0.077	38.361	0.000	0.000	0.000	0.000	0.000	0.000
193	A	98	ILE	0	0.109	-0.130	42.513	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	98	ILE	0	-0.118	0.127	41.073	0.000	0.000	0.000	0.000	0.000	0.000
195	A	99	GLU	0	0.185	-0.093	44.176	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	99	GLU	-1	-0.955	-0.818	46.144	0.038	0.038	0.000	0.000	0.000	0.000
197	A	100	LYS	0	0.112	-0.114	46.284	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	100	LYS	1	0.792	1.065	46.021	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	101	ARG	0	0.112	-0.040	46.622	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	101	ARG	1	0.804	1.027	44.357	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	102	SER	0	-0.009	-0.124	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	102	SER	0	-0.022	0.061	49.347	0.000	0.000	0.000	0.000	0.000	0.000
203	A	103	ARG	0	0.159	-0.054	50.489	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	103	ARG	1	0.818	1.029	50.024	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	104	LEU	0	-0.041	-0.121	51.594	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	104	LEU	0	-0.130	0.096	49.947	0.000	0.000	0.000	0.000	0.000	0.000
207	A	105	GLY	0	-0.032	-0.118	53.045	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	106	ASP	0	-0.141	-0.046	55.119	0.000	0.000	0.000	0.000	0.000	0.000
209	A	106	ASP	-1	-0.825	-0.913	54.982	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLN)