FMO DATABASE

FMODB ID: LJ4Q9

Calculation Name: 1ZQ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZQ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PZK8

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2235121.226652
FMO2-HF: Nuclear repulsion	2155544.271597
FMO2-HF: Total energy	-79576.955055
FMO2-MP2: Total energy	-79807.833671

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.
-31.568	-33.001	28.26	-11.331	-15.497	-0.01

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 : -0.033 / q_NPA : -0.011

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].
3	A	3	THR	0	-0.012	-0.011	3.726	-0.518	0.938	-0.003	-0.681	-0.771	0.000
4	A	4	GLU	-1	-0.841	-0.937	6.048	0.083	0.083	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.055	-0.029	8.563	0.145	0.145	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.795	-0.880	6.596	-0.603	-0.603	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.060	0.031	8.149	0.255	0.255	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.931	0.959	8.772	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.004	-0.012	11.887	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.058	0.024	9.430	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.012	11.554	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.856	0.944	13.964	-0.315	-0.315	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.003	0.021	13.824	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.023	0.034	14.915	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.875	0.934	16.763	-0.288	-0.288	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.967	0.973	19.539	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.058	-0.044	18.677	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.001	0.003	20.000	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.908	-0.959	23.058	0.210	0.210	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.031	-0.012	23.899	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.052	-0.017	25.226	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	-0.003	26.773	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.064	0.008	28.832	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.877	0.922	29.904	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.021	0.013	30.646	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.909	0.940	28.482	-0.227	-0.227	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.046	-0.001	24.087	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.052	0.012	23.494	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ARG	0	0.081	0.018	19.921	0.104	0.104	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.077	-0.040	22.543	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.905	-0.969	24.873	0.223	0.223	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.028	-0.031	25.523	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.009	0.064	20.322	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.018	-0.006	22.293	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.060	-0.025	15.978	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.935	-0.963	16.973	0.180	0.180	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.036	-0.014	13.301	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.022	-0.031	9.455	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	-0.003	10.192	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.043	0.043	5.184	0.174	0.174	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.053	-0.038	7.957	0.604	0.604	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.882	-0.943	10.564	0.658	0.658	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.928	-0.960	5.277	2.746	2.746	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.045	-0.014	9.391	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.824	0.882	1.897	-20.878	-27.307	14.118	-4.173	-3.516	0.030
46	A	46	GLY	0	0.017	0.034	9.063	-0.368	-0.368	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.007	-0.023	8.875	0.605	0.605	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.004	0.007	10.852	-0.325	-0.325	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.005	0.011	12.685	0.092	0.092	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	-0.026	15.310	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.013	0.024	17.501	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.036	0.018	19.611	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.840	-0.941	22.410	0.167	0.167	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	-0.001	25.940	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.042	-0.020	23.879	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.025	-0.008	24.297	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	-0.006	20.171	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.773	0.882	22.967	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.037	0.022	22.655	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.094	-0.048	16.742	0.025	0.025	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.014	0.002	18.396	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.037	0.000	15.453	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.076	-0.011	14.532	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.012	-0.009	13.168	0.202	0.202	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.041	0.021	12.607	0.151	0.151	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.007	0.020	10.533	0.059	0.059	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.896	-0.963	12.434	0.717	0.717	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.058	-0.034	14.459	-0.160	-0.160	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.034	0.019	12.372	0.226	0.226	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.045	0.020	7.090	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	71	LYN	0	-0.040	-0.034	11.009	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	72	GLH	0	0.019	-0.025	13.853	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.032	0.031	12.706	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.003	0.012	10.359	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.041	-0.027	14.376	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.857	-0.939	18.019	0.505	0.505	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.009	-0.011	15.673	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.008	-0.002	17.224	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.004	-0.004	18.672	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.039	-0.017	21.022	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.029	-0.003	19.418	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.038	0.022	21.564	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.061	-0.050	24.364	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.870	0.938	23.743	-0.388	-0.388	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.693	-0.833	23.571	0.314	0.314	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.036	-0.023	25.887	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.804	0.894	21.216	-0.305	-0.305	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.033	-0.013	24.088	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.017	0.012	29.332	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.019	-0.014	29.078	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.033	0.003	25.692	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.918	-0.962	28.983	0.166	0.166	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.027	-0.039	29.799	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.954	-0.987	29.870	0.144	0.144	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.708	-0.853	28.896	0.172	0.172	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.039	0.034	22.110	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.829	0.933	25.476	-0.112	-0.112	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.037	-0.027	27.750	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.028	0.026	22.265	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.065	-0.025	20.036	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.004	-0.017	15.892	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.938	-0.981	14.324	0.373	0.373	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	0.000	9.840	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.019	-0.003	8.349	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.021	-0.011	4.806	-0.188	-0.188	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.008	0.002	5.286	1.007	1.007	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.006	-0.006	2.406	0.877	0.329	5.328	-1.286	-3.494	0.005
108	A	108	GLN	0	-0.027	-0.015	4.405	-3.137	-3.012	0.002	-0.076	-0.051	0.000
109	A	109	PRO	0	-0.037	-0.019	6.820	-0.546	-0.546	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.902	-0.940	6.886	-0.745	-0.745	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.840	0.924	10.246	-0.257	-0.257	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.042	0.025	12.496	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.074	-0.049	14.600	0.084	0.084	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.026	0.012	17.639	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.027	-0.001	19.691	0.036	0.036	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.063	0.005	21.642	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.864	0.918	22.543	0.065	0.065	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.834	-0.921	19.846	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.016	0.009	16.944	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.004	-0.006	16.961	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.902	-0.942	17.527	-0.282	-0.282	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.832	0.913	14.024	0.300	0.300	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.014	0.005	12.511	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.869	-0.930	9.698	-1.293	-1.293	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.013	0.002	10.740	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.008	-0.001	10.824	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.848	0.945	5.247	2.128	2.128	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.029	0.003	6.348	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.036	0.033	8.423	0.115	0.115	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.046	-0.032	10.117	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.039	0.012	12.765	0.072	0.072	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.030	-0.005	14.993	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.921	0.953	18.297	-0.281	-0.281	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.014	0.000	20.365	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.013	0.000	24.026	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.020	-0.031	23.723	0.026	0.026	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.025	0.007	24.586	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.059	0.004	17.679	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.014	0.006	19.233	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.032	-0.004	13.382	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.047	-0.011	14.806	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.014	-0.003	11.259	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.058	0.016	7.335	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.056	0.041	10.151	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.056	-0.029	12.520	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.037	0.011	14.113	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.003	0.002	12.383	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.842	-0.923	15.311	0.025	0.025	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.154	-0.091	17.595	0.032	0.032	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.983	-0.975	19.590	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.049	0.007	18.107	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.810	-0.904	17.990	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.014	-0.028	16.739	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.050	-0.019	18.048	0.031	0.031	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.838	-0.912	20.627	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.007	0.004	12.385	0.046	0.046	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.005	0.004	16.923	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.008	0.007	19.028	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.028	0.001	20.219	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.005	-0.009	16.537	0.043	0.043	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.096	-0.021	19.383	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.005	0.013	22.226	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.904	0.972	19.476	-0.278	-0.278	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.030	-0.017	21.193	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.031	-0.010	22.850	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.090	-0.042	23.412	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.023	-0.036	26.770	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.078	0.022	25.404	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.866	-0.908	24.943	0.022	0.022	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.015	-0.008	24.466	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.047	-0.010	21.004	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.061	-0.020	22.850	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.851	0.911	25.560	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.009	0.000	24.280	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.023	0.014	22.552	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.928	-0.977	18.835	0.200	0.200	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.037	0.015	14.647	0.032	0.032	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.058	-0.026	12.422	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.009	0.018	9.047	0.043	0.043	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.005	0.006	6.434	0.151	0.151	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.843	-0.932	2.327	-8.512	-7.365	2.193	-1.268	-2.072	-0.011
182	A	182	GLY	0	0.021	-0.007	3.262	2.157	2.751	0.032	-0.175	-0.451	-0.001
183	A	183	GLN	0	0.040	0.047	2.319	-6.451	-4.291	6.591	-3.659	-5.093	-0.033
184	A	184	ILE	0	0.018	0.008	5.035	0.164	0.226	-0.001	-0.013	-0.049	0.000
185	A	185	PHE	0	0.038	0.038	5.512	-0.213	-0.213	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.961	0.968	10.686	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.815	-0.912	14.448	0.228	0.228	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.879	0.945	17.665	-0.050	-0.050	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.942	-0.989	19.872	0.060	0.060	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.022	0.024	21.383	0.022	0.022	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.984	-0.990	21.161	0.174	0.174	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.016	0.007	21.481	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.981	-1.014	17.679	0.051	0.051	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.046	-0.020	12.544	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.000	0.010	13.552	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.886	-0.968	6.152	0.873	0.873	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.949	-0.950	10.187	-0.245	-0.245	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.891	0.921	7.109	0.717	0.717	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.061	-0.020	7.086	-0.348	-0.348	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.020	-0.011	5.945	0.225	0.225	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.913	-0.953	9.422	-0.381	-0.381	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.049	-0.015	12.436	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.051	-0.029	15.739	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.002	0.004	13.098	0.040	0.040	0.000	0.000	0.000	0.000

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