FMO DATABASE

FMODB ID: QVM7Y

Calculation Name: 2ZSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZSK

Chain ID: A

ChEMBL ID:

UniProt ID: O59384

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2892190.114622
FMO2-HF: Nuclear repulsion	2802456.517734
FMO2-HF: Total energy	-89733.596889
FMO2-MP2: Total energy	-89999.21678

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.
-19.58	-10.949	8.177	-5.488	-11.319	-0.032

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 : -0.026 / q_NPA : 0.000

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	LYS	1	0.830	0.897	3.702	1.814	3.827	-0.005	-0.938	-1.070	0.005
4	A	4	ILE	0	0.024	0.015	5.708	0.269	0.269	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.009	0.003	7.933	0.139	0.139	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.023	-0.010	11.633	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.012	0.005	14.453	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.072	0.019	18.102	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.010	0.002	20.203	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.086	-0.019	23.078	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.011	-0.015	24.938	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	-0.012	23.605	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.826	-0.913	23.322	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.013	0.006	21.995	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.004	-0.019	18.402	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.040	-0.018	18.841	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.050	-0.055	19.952	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.018	-0.022	15.217	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.031	0.014	13.136	0.067	0.067	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.870	0.930	15.406	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.877	0.940	15.989	-0.223	-0.223	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.004	-0.025	8.303	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.054	-0.013	11.433	0.212	0.212	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.871	-0.930	12.635	0.409	0.409	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.058	0.023	9.573	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.007	-0.016	8.071	0.217	0.217	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.827	0.901	8.659	-0.631	-0.631	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.912	-0.930	11.317	0.371	0.371	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.824	0.933	5.493	-0.568	-0.568	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.017	-0.018	2.628	-0.815	0.175	0.411	-0.376	-1.025	-0.004
31	A	31	GLU	-1	-0.907	-0.945	6.666	0.892	0.892	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.912	0.946	8.868	-0.424	-0.424	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.045	-0.046	10.872	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.009	0.021	2.852	-2.245	-2.376	3.251	-0.734	-2.386	0.004
35	A	35	TYR	0	0.032	0.018	7.544	-0.374	-0.374	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.035	0.043	3.338	-0.926	-0.088	0.381	-0.308	-0.910	0.002
37	A	37	GLU	-1	-0.825	-0.888	4.796	-2.731	-2.656	0.000	-0.029	-0.046	0.000
38	A	38	LEU	0	-0.016	-0.003	6.402	-0.395	-0.395	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.023	-0.010	9.138	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.007	-0.008	12.158	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.012	0.011	15.407	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.001	0.003	18.613	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.040	-0.008	21.474	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.012	-0.021	24.456	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.084	0.032	27.809	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.972	0.998	28.920	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.910	-0.940	30.653	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.027	0.012	26.680	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.012	0.002	30.247	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.020	-0.007	32.225	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.020	0.012	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.001	35.097	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.823	-0.891	34.913	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.033	0.018	35.473	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.034	-0.020	27.732	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.844	-0.905	31.163	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.032	0.020	32.002	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.760	0.869	28.574	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.865	0.933	26.883	0.120	0.120	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.846	0.917	26.353	0.087	0.087	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.019	-0.005	25.465	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.014	-0.003	22.402	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.055	0.031	21.716	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.071	-0.023	21.973	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.022	0.007	20.208	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.011	0.010	17.681	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.943	0.960	17.328	0.240	0.240	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.094	-0.044	18.569	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.007	-0.011	13.810	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.808	-0.914	14.014	-0.611	-0.611	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.849	0.932	14.393	0.235	0.235	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.065	-0.021	14.390	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.002	0.001	10.718	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.057	-0.019	9.519	-0.375	-0.375	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.798	-0.910	5.895	-4.698	-4.698	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.030	-0.006	7.922	0.096	0.096	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.023	0.017	9.995	0.133	0.133	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.033	0.014	13.038	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.017	0.010	15.203	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.051	0.025	17.223	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	-0.013	18.821	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.062	0.031	22.192	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.045	0.018	24.724	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.026	0.014	23.056	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.006	-0.001	19.948	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.074	-0.016	24.397	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.028	-0.017	25.935	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.020	0.001	18.097	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.794	-0.881	22.877	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.819	-0.919	24.805	-0.168	-0.168	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.043	-0.028	20.898	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.048	0.004	17.878	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.737	0.863	21.044	0.154	0.154	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.904	-0.938	23.299	-0.253	-0.253	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.045	-0.012	16.915	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.091	-0.029	17.714	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.028	-0.018	12.143	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.017	-0.004	11.944	0.082	0.082	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.010	0.022	13.351	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.017	0.000	12.099	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.031	-0.012	15.107	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.007	-0.004	18.328	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.025	0.007	19.421	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.851	-0.918	19.228	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.011	16.723	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.013	-0.011	18.378	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.040	0.019	21.544	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.870	-0.891	16.235	-0.118	-0.118	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.803	-0.912	17.755	0.085	0.085	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.017	-0.016	20.351	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.012	-0.010	23.632	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.854	0.928	15.802	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.738	0.846	20.566	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.047	-0.017	23.915	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.012	0.015	26.721	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.800	0.883	26.690	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.822	0.918	30.882	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.018	-0.010	28.462	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.024	0.020	31.912	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.022	-0.007	29.045	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.011	-0.004	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.019	-0.008	30.223	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.022	0.013	31.439	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.926	0.933	33.568	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.012	0.010	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.030	-0.017	28.583	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.063	0.004	31.474	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.001	-0.033	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.024	0.009	30.949	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.855	-0.924	32.388	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.007	-0.010	26.525	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.030	0.008	24.238	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.052	0.014	29.203	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.838	0.907	31.785	0.079	0.079	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.068	-0.058	26.145	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.029	-0.017	25.836	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.816	-0.901	28.296	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.860	-0.904	30.076	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.788	0.896	23.124	0.125	0.125	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.057	-0.022	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.069	-0.031	26.491	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.841	-0.896	31.061	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.054	-0.052	30.953	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.044	0.036	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.021	-0.028	34.911	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.015	0.018	36.507	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.080	0.039	39.690	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.856	-0.950	42.237	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.987	-0.982	43.392	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.691	-0.818	40.945	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.799	0.887	38.344	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.841	-0.910	39.071	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.775	-0.864	41.080	0.032	0.032	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.011	-0.009	34.162	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.002	-0.014	36.290	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.789	0.885	37.204	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.011	0.006	36.405	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.029	-0.009	32.180	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.037	-0.028	33.804	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.880	-0.943	36.146	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.847	-0.905	37.356	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.012	-0.003	31.934	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.021	0.035	31.865	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.083	-0.046	32.812	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.034	-0.007	32.193	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.054	-0.027	33.091	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.031	-0.001	31.554	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.848	0.923	35.821	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.039	-0.035	38.720	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.858	0.923	31.549	-0.095	-0.095	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.827	-0.910	36.602	0.048	0.048	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.009	-0.005	38.862	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.023	0.003	33.729	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.006	0.006	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.887	0.926	36.518	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.036	0.007	36.851	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.025	-0.008	32.375	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.803	-0.867	35.706	0.043	0.043	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.836	0.918	38.347	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.039	-0.067	37.876	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.924	0.993	35.411	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-1.000	-1.002	38.172	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.067	-0.022	41.689	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.905	-0.967	39.809	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.011	0.007	38.881	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.054	-0.014	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.793	-0.911	31.570	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.017	-0.014	29.341	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.023	-0.003	29.081	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.022	0.006	25.690	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.024	-0.006	25.546	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.024	0.000	25.551	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.105	-0.052	26.235	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.013	-0.012	22.500	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.852	-0.915	25.156	0.102	0.102	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.044	0.000	28.598	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.019	0.027	24.113	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.038	-0.018	25.821	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.035	-0.023	28.019	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.015	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.853	0.923	25.322	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.081	0.013	24.183	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.021	0.000	26.306	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.808	-0.884	28.976	0.099	0.099	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.037	-0.018	30.700	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.122	-0.090	31.782	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.048	-0.007	30.914	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.794	-0.872	24.873	0.084	0.084	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.017	-0.004	25.289	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.004	0.005	22.407	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.766	-0.876	21.066	0.150	0.150	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.037	0.015	20.602	0.014	0.014	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.029	0.009	19.220	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.921	-0.950	16.600	0.294	0.294	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.057	0.031	15.825	0.042	0.042	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.027	0.003	15.434	0.034	0.034	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.022	0.000	10.361	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.847	0.895	11.323	-0.209	-0.209	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.858	0.917	10.755	0.199	0.199	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.036	-0.019	9.698	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.019	0.000	6.360	-0.087	-0.087	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.860	-0.891	6.144	0.674	0.674	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.007	-0.022	6.657	-0.154	-0.154	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.043	-0.016	3.882	-0.754	-0.547	0.000	-0.035	-0.172	0.000
225	A	225	SER	0	-0.041	-0.053	2.437	-4.360	-1.547	3.807	-2.787	-3.833	-0.020
226	A	226	GLU	-1	-1.028	-0.997	2.926	-4.637	-2.811	0.332	-0.281	-1.877	-0.019

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