FMO DATABASE

FMODB ID: 4LKZN

Calculation Name: 2Q00-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2Q00

Chain ID: A

ChEMBL ID:

UniProt ID: P95883

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1093719.802425
FMO2-HF: Nuclear repulsion	1045239.824085
FMO2-HF: Total energy	-48479.97834
FMO2-MP2: Total energy	-48624.53759

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
1.112	3.577	0.003	-1.178	-1.291	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.109 / q_NPA : 0.050

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	3	ILE	0	-0.094	0.094	3.974	-0.827	-0.264	0.006	-0.289	-0.280	0.001
5	A	4	SER	0	0.067	-0.072	3.799	1.000	2.215	-0.013	-0.539	-0.664	0.001
6	A	4	SER	0	-0.047	0.072	6.654	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	5	THR	0	-0.004	-0.084	5.837	0.125	0.125	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.052	0.052	6.114	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	6	SER	0	0.101	-0.073	7.977	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	6	SER	0	-0.062	0.035	12.647	0.026	0.026	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.062	-0.116	11.329	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	7	ALA	0	-0.063	0.120	11.102	0.005	0.005	0.000	0.000	0.000	0.000
13	A	8	GLU	0	0.077	-0.133	9.008	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	8	GLU	-1	-0.855	-0.762	6.277	0.869	0.869	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.095	-0.101	10.481	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.073	0.119	10.029	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	10	TYR	0	0.089	-0.075	12.194	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	10	TYR	0	-0.156	0.061	15.327	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	11	TYR	0	0.168	-0.058	14.204	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	11	TYR	0	-0.089	0.085	13.548	0.005	0.005	0.000	0.000	0.000	0.000
21	A	12	GLU	0	0.045	-0.082	13.774	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	12	GLU	-1	-0.963	-0.868	12.568	0.120	0.120	0.000	0.000	0.000	0.000
23	A	13	GLU	0	0.120	-0.089	15.000	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	13	GLU	-1	-1.021	-0.883	15.857	0.099	0.099	0.000	0.000	0.000	0.000
25	A	14	ALA	0	0.070	-0.122	17.780	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	14	ALA	0	-0.065	0.082	18.965	0.003	0.003	0.000	0.000	0.000	0.000
27	A	15	GLU	0	0.056	-0.124	18.255	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	15	GLU	-1	-0.886	-0.765	16.552	0.102	0.102	0.000	0.000	0.000	0.000
29	A	16	GLU	0	0.033	-0.155	19.157	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	16	GLU	-1	-1.031	-0.839	18.244	0.010	0.010	0.000	0.000	0.000	0.000
31	A	17	PHE	0	0.051	-0.121	20.891	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	17	PHE	0	-0.092	0.101	21.893	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	18	LEU	0	0.168	-0.087	22.939	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	18	LEU	0	-0.124	0.107	22.866	0.001	0.001	0.000	0.000	0.000	0.000
35	A	19	SER	0	-0.046	-0.110	23.415	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	19	SER	0	-0.049	0.080	22.305	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	20	LYS	0	-0.019	-0.118	24.914	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.859	1.064	23.657	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	21	GLY	0	-0.009	-0.106	27.301	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	22	ASP	0	0.104	0.007	27.511	0.000	0.000	0.000	0.000	0.000	0.000
41	A	22	ASP	-1	-0.971	-0.846	26.688	0.043	0.043	0.000	0.000	0.000	0.000
42	A	23	LEU	0	0.093	-0.123	26.778	0.006	0.006	0.000	0.000	0.000	0.000
43	A	23	LEU	0	-0.058	0.116	27.726	0.000	0.000	0.000	0.000	0.000	0.000
44	A	24	VAL	0	0.148	-0.093	27.423	0.008	0.008	0.000	0.000	0.000	0.000
45	A	24	VAL	0	-0.038	0.141	29.613	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	25	GLN	0	0.093	-0.105	26.002	0.008	0.008	0.000	0.000	0.000	0.000
47	A	25	GLN	0	-0.150	0.094	24.977	0.003	0.003	0.000	0.000	0.000	0.000
48	A	26	ALA	0	0.125	-0.106	22.788	0.011	0.011	0.000	0.000	0.000	0.000
49	A	26	ALA	0	-0.058	0.116	23.288	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	27	CYS	0	-0.025	-0.151	22.590	0.015	0.015	0.000	0.000	0.000	0.000
51	A	27	CYS	0	-0.101	0.098	26.491	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	28	GLU	0	0.182	-0.056	23.706	0.013	0.013	0.000	0.000	0.000	0.000
53	A	28	GLU	-1	-0.915	-0.821	24.195	0.112	0.112	0.000	0.000	0.000	0.000
54	A	29	LYS	0	-0.012	-0.165	20.367	0.015	0.015	0.000	0.000	0.000	0.000
55	A	29	LYS	1	0.796	1.090	19.353	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	30	TYR	0	0.125	-0.097	18.970	0.027	0.027	0.000	0.000	0.000	0.000
57	A	30	TYR	0	-0.136	0.074	18.874	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	31	TYR	0	0.098	-0.092	19.575	0.023	0.023	0.000	0.000	0.000	0.000
59	A	31	TYR	0	-0.098	0.114	23.203	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	32	LYS	0	0.045	-0.113	19.749	0.016	0.016	0.000	0.000	0.000	0.000
61	A	32	LYS	1	0.827	1.044	19.016	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	33	ALA	0	0.109	-0.093	15.787	0.028	0.028	0.000	0.000	0.000	0.000
63	A	33	ALA	0	-0.020	0.115	15.411	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	34	ALA	0	-0.016	-0.119	15.863	0.049	0.049	0.000	0.000	0.000	0.000
65	A	34	ALA	0	-0.027	0.110	19.770	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	35	GLU	0	0.094	-0.125	18.243	0.018	0.018	0.000	0.000	0.000	0.000
67	A	35	GLU	-1	-0.931	-0.826	19.650	0.176	0.176	0.000	0.000	0.000	0.000
68	A	36	GLU	0	0.015	-0.166	15.034	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	36	GLU	-1	-0.929	-0.784	14.121	0.329	0.329	0.000	0.000	0.000	0.000
70	A	37	ALA	0	0.151	-0.091	13.885	0.069	0.069	0.000	0.000	0.000	0.000
71	A	37	ALA	0	-0.073	0.133	14.835	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	38	ILE	0	0.016	-0.114	14.947	0.032	0.032	0.000	0.000	0.000	0.000
73	A	38	ILE	0	-0.101	0.088	19.255	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	39	LYS	0	0.056	-0.088	17.404	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	39	LYS	1	0.769	1.014	16.537	-0.243	-0.243	0.000	0.000	0.000	0.000
76	A	40	LEU	0	0.110	-0.099	12.870	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	40	LEU	0	-0.031	0.142	9.566	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	41	LEU	0	0.106	-0.089	14.109	0.037	0.037	0.000	0.000	0.000	0.000
79	A	41	LEU	0	-0.114	0.106	14.648	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	42	VAL	0	0.076	-0.084	15.989	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	42	VAL	0	-0.099	0.051	19.097	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	43	ILE	0	-0.013	-0.141	16.044	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	43	ILE	0	-0.090	0.096	15.065	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	44	GLU	0	0.069	-0.095	14.502	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	44	GLU	-1	-0.970	-0.830	12.426	0.691	0.691	0.000	0.000	0.000	0.000
86	A	45	ASN	0	0.023	-0.107	15.566	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	45	ASN	0	-0.101	0.053	17.311	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	46	ASN	0	0.122	-0.061	18.611	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	46	ASN	0	-0.156	0.057	19.748	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	47	LEU	0	0.101	-0.084	20.475	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	47	LEU	0	-0.128	0.108	21.445	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	48	LYS	0	0.195	-0.099	23.293	0.001	0.001	0.000	0.000	0.000	0.000
93	A	48	LYS	1	0.832	1.051	23.789	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	49	GLU	0	0.042	-0.119	25.439	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	49	GLU	-1	-0.915	-0.826	26.714	0.154	0.154	0.000	0.000	0.000	0.000
96	A	50	ILE	0	0.078	-0.103	25.539	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	50	ILE	0	-0.091	0.132	23.558	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	51	THR	0	0.009	-0.106	23.658	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	51	THR	0	-0.030	0.090	21.574	0.005	0.005	0.000	0.000	0.000	0.000
100	A	52	ASN	0	0.078	-0.067	24.632	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	52	ASN	0	-0.082	0.073	27.999	0.003	0.003	0.000	0.000	0.000	0.000
102	A	53	ASN	0	0.089	-0.081	28.140	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	53	ASN	0	-0.229	0.022	28.360	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	54	VAL	0	0.038	-0.128	25.694	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	54	VAL	0	-0.069	0.143	23.817	0.002	0.002	0.000	0.000	0.000	0.000
106	A	55	LYS	0	0.132	-0.017	27.153	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	55	LYS	1	0.806	0.996	31.038	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	56	ASN	0	0.031	-0.055	28.365	0.005	0.005	0.000	0.000	0.000	0.000
109	A	56	ASN	0	-0.131	0.015	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	57	LYS	0	0.170	-0.050	25.947	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	57	LYS	1	0.919	1.067	25.860	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	58	GLY	0	-0.004	-0.089	22.840	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	59	ARG	0	0.090	0.010	22.349	0.024	0.024	0.000	0.000	0.000	0.000
114	A	59	ARG	1	0.852	1.063	22.112	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	60	TRP	0	0.021	-0.109	23.443	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	60	TRP	0	-0.026	0.104	20.229	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	61	LYS	0	0.104	-0.065	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	61	LYS	1	0.845	1.037	29.122	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	62	SER	0	0.129	-0.044	27.062	0.011	0.011	0.000	0.000	0.000	0.000
120	A	62	SER	0	0.038	0.106	28.775	0.001	0.001	0.000	0.000	0.000	0.000
121	A	63	GLU	0	0.074	-0.120	27.750	0.007	0.007	0.000	0.000	0.000	0.000
122	A	63	GLU	-1	-0.934	-0.823	31.124	0.097	0.097	0.000	0.000	0.000	0.000
123	A	64	ASN	0	0.030	-0.089	26.602	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	64	ASN	0	-0.076	0.055	25.710	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	65	LEU	0	0.091	-0.097	23.749	0.008	0.008	0.000	0.000	0.000	0.000
126	A	65	LEU	0	-0.028	0.153	21.662	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	66	PHE	0	0.214	-0.017	24.642	0.010	0.010	0.000	0.000	0.000	0.000
128	A	66	PHE	0	-0.170	0.043	28.722	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	67	LYS	0	-0.039	-0.140	27.222	0.000	0.000	0.000	0.000	0.000	0.000
130	A	67	LYS	1	0.893	1.059	27.723	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	68	ALA	0	0.150	-0.052	23.326	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	68	ALA	0	-0.017	0.096	22.465	0.003	0.003	0.000	0.000	0.000	0.000
133	A	69	SER	0	0.020	-0.077	23.079	0.010	0.010	0.000	0.000	0.000	0.000
134	A	69	SER	0	-0.075	0.040	23.774	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	70	LYS	0	0.038	-0.072	24.095	0.002	0.002	0.000	0.000	0.000	0.000
136	A	70	LYS	1	0.818	0.997	28.555	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	71	LEU	0	0.041	-0.110	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	71	LEU	0	-0.087	0.108	25.579	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	72	LEU	0	0.093	-0.078	22.018	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	72	LEU	0	-0.059	0.112	19.626	0.002	0.002	0.000	0.000	0.000	0.000
141	A	73	ARG	0	0.122	-0.079	22.893	0.010	0.010	0.000	0.000	0.000	0.000
142	A	73	ARG	1	0.788	1.021	26.873	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	74	SER	0	-0.072	-0.111	25.477	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	74	SER	0	-0.015	0.063	25.311	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	75	ASN	0	0.142	-0.041	20.860	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	75	ASN	0	-0.128	0.065	18.067	0.004	0.004	0.000	0.000	0.000	0.000
147	A	76	ASN	0	0.090	-0.094	20.748	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	76	ASN	0	-0.056	0.100	19.615	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	77	THR	0	0.116	-0.041	22.111	0.004	0.004	0.000	0.000	0.000	0.000
150	A	77	THR	0	-0.073	0.036	25.922	0.001	0.001	0.000	0.000	0.000	0.000
151	A	78	GLU	0	0.081	-0.158	23.208	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	78	GLU	-1	-0.857	-0.764	22.156	0.144	0.144	0.000	0.000	0.000	0.000
153	A	79	ILE	0	0.014	-0.089	21.129	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	79	ILE	0	-0.023	0.163	19.550	0.002	0.002	0.000	0.000	0.000	0.000
155	A	80	PRO	0	0.004	-0.115	22.162	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.014	-0.071	25.451	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	81	ILE	0	-0.063	0.118	25.636	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	82	LEU	0	0.098	-0.092	21.865	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	82	LEU	0	-0.066	0.131	19.552	0.002	0.002	0.000	0.000	0.000	0.000
160	A	83	TRP	0	0.108	-0.076	22.883	0.000	0.000	0.000	0.000	0.000	0.000
161	A	83	TRP	0	-0.027	0.102	21.144	0.004	0.004	0.000	0.000	0.000	0.000
162	A	84	LYS	0	0.020	-0.102	23.721	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	84	LYS	1	0.812	1.027	27.976	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	85	SER	0	0.027	-0.078	25.290	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	85	SER	0	-0.002	0.050	24.279	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	86	ALA	0	0.085	-0.058	22.876	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	86	ALA	0	-0.031	0.091	22.162	0.004	0.004	0.000	0.000	0.000	0.000
168	A	87	TRP	0	0.089	-0.070	23.973	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	87	TRP	0	-0.102	0.062	27.191	0.002	0.002	0.000	0.000	0.000	0.000
170	A	88	THR	0	0.006	-0.119	27.157	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	88	THR	0	-0.018	0.079	28.513	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	89	LEU	0	0.059	-0.069	25.645	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	89	LEU	0	-0.111	0.086	23.358	0.001	0.001	0.000	0.000	0.000	0.000
174	A	90	HIS	0	0.122	-0.043	26.776	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	90	HIS	0	-0.131	0.030	26.147	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	91	VAL	0	0.016	-0.118	27.573	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	91	VAL	0	-0.109	0.070	30.611	0.001	0.001	0.000	0.000	0.000	0.000
178	A	92	GLU	0	0.166	-0.109	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	92	GLU	-1	-1.001	-0.825	32.122	0.068	0.068	0.000	0.000	0.000	0.000
180	A	93	GLY	0	-0.016	-0.103	29.386	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	94	PHE	0	0.082	0.021	28.754	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	94	PHE	0	-0.124	0.064	27.780	0.001	0.001	0.000	0.000	0.000	0.000
183	A	95	HIS	0	0.040	-0.079	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	95	HIS	0	-0.185	0.025	29.958	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	96	GLU	0	0.070	-0.131	32.996	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	96	GLU	-1	-0.998	-0.848	34.901	0.059	0.059	0.000	0.000	0.000	0.000
187	A	97	LEU	0	-0.001	-0.111	33.578	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	97	LEU	0	-0.108	0.089	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	98	SER	0	0.036	-0.079	34.356	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	98	SER	0	-0.039	0.071	35.927	0.001	0.001	0.000	0.000	0.000	0.000
191	A	99	LEU	0	0.064	-0.110	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	99	LEU	0	-0.054	0.126	29.496	0.001	0.001	0.000	0.000	0.000	0.000
193	A	100	ASN	0	0.167	-0.046	32.703	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	100	ASN	0	-0.113	0.059	33.970	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	101	GLU	0	0.160	-0.087	29.826	0.006	0.006	0.000	0.000	0.000	0.000
196	A	101	GLU	-1	-0.931	-0.827	28.685	0.044	0.044	0.000	0.000	0.000	0.000
197	A	102	LYS	0	0.036	-0.113	28.940	0.005	0.005	0.000	0.000	0.000	0.000
198	A	102	LYS	1	0.826	1.025	31.577	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	103	GLU	0	0.011	-0.148	29.442	0.004	0.004	0.000	0.000	0.000	0.000
200	A	103	GLU	-1	-0.926	-0.810	31.110	0.051	0.051	0.000	0.000	0.000	0.000
201	A	104	VAL	0	0.132	-0.095	27.353	0.007	0.007	0.000	0.000	0.000	0.000
202	A	104	VAL	0	-0.046	0.128	25.280	0.000	0.000	0.000	0.000	0.000	0.000
203	A	105	LYS	0	0.061	-0.092	24.718	0.011	0.011	0.000	0.000	0.000	0.000
204	A	105	LYS	1	0.825	1.047	25.427	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	106	LYS	0	0.121	-0.069	24.367	0.008	0.008	0.000	0.000	0.000	0.000
206	A	106	LYS	1	0.832	1.049	28.220	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	107	LEU	0	0.031	-0.099	25.355	0.005	0.005	0.000	0.000	0.000	0.000
208	A	107	LEU	0	-0.058	0.100	25.761	0.000	0.000	0.000	0.000	0.000	0.000
209	A	108	LYS	0	0.118	-0.082	21.869	0.013	0.013	0.000	0.000	0.000	0.000
210	A	108	LYS	1	0.814	1.065	20.147	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	109	GLU	0	0.098	-0.131	20.186	0.020	0.020	0.000	0.000	0.000	0.000
212	A	109	GLU	-1	-0.997	-0.836	19.929	0.121	0.121	0.000	0.000	0.000	0.000
213	A	110	ASP	0	0.053	-0.113	20.144	0.014	0.014	0.000	0.000	0.000	0.000
214	A	110	ASP	-1	-0.921	-0.798	22.820	0.117	0.117	0.000	0.000	0.000	0.000
215	A	111	VAL	0	0.044	-0.125	19.156	0.018	0.018	0.000	0.000	0.000	0.000
216	A	111	VAL	0	-0.084	0.102	17.277	0.001	0.001	0.000	0.000	0.000	0.000
217	A	112	ARG	0	0.101	-0.081	15.782	0.035	0.035	0.000	0.000	0.000	0.000
218	A	112	ARG	1	0.874	1.082	12.878	-0.183	-0.183	0.000	0.000	0.000	0.000
219	A	113	LYS	0	0.092	-0.095	15.031	0.037	0.037	0.000	0.000	0.000	0.000
220	A	113	LYS	1	0.805	1.032	18.241	-0.150	-0.150	0.000	0.000	0.000	0.000
221	A	114	LEU	0	0.086	-0.109	16.131	0.020	0.020	0.000	0.000	0.000	0.000
222	A	114	LEU	0	-0.109	0.093	17.098	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	115	VAL	0	0.107	-0.110	13.420	0.034	0.034	0.000	0.000	0.000	0.000
224	A	115	VAL	0	-0.087	0.103	11.322	0.000	0.000	0.000	0.000	0.000	0.000
225	A	116	ILE	0	0.079	-0.109	10.968	0.089	0.089	0.000	0.000	0.000	0.000
226	A	116	ILE	0	-0.122	0.096	11.473	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	117	PHE	0	0.074	-0.075	11.545	0.048	0.048	0.000	0.000	0.000	0.000
228	A	117	PHE	0	-0.122	0.060	15.490	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	118	ALA	0	0.119	-0.077	12.450	0.004	0.004	0.000	0.000	0.000	0.000
230	A	118	ALA	0	-0.095	0.086	11.865	0.000	0.000	0.000	0.000	0.000	0.000
231	A	119	VAL	0	0.094	-0.094	8.252	0.073	0.073	0.000	0.000	0.000	0.000
232	A	119	VAL	0	-0.049	0.121	6.204	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	120	ASN	0	0.083	-0.082	8.004	0.178	0.178	0.000	0.000	0.000	0.000
234	A	120	ASN	0	-0.162	0.043	10.349	0.015	0.015	0.000	0.000	0.000	0.000
235	A	121	SER	0	-0.043	-0.067	10.347	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	121	SER	0	-0.067	0.010	11.928	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	122	LEU	0	0.022	-0.090	8.355	-0.140	-0.140	0.000	0.000	0.000	0.000
238	A	122	LEU	0	-0.121	0.061	6.843	0.073	0.073	0.000	0.000	0.000	0.000
239	A	123	GLU	0	-0.104	-0.141	7.007	-0.185	-0.185	0.000	0.000	0.000	0.000
240	A	123	GLU	-1	-0.864	-0.918	3.487	0.245	0.932	0.010	-0.350	-0.347	-0.003

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