FMO DATABASE

FMODB ID: 2N7ZR

Calculation Name: 2ZG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q96X90

Base Structure: X-ray

Registration Date: 2023-09-20

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2491907.3544
FMO2-HF: Nuclear repulsion	2409139.611907
FMO2-HF: Total energy	-82767.742493
FMO2-MP2: Total energy	-83013.484513

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.
-18.202	-7.536	4.68	-5.522	-9.824	-0.051

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 : -0.016 / 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	TYR	0	-0.091	-0.090	3.204	-1.008	0.768	0.037	-0.663	-1.151	0.003
4	A	4	LYS	1	0.941	0.982	2.864	-1.475	0.281	0.318	-0.798	-1.276	-0.009
5	A	5	ALA	0	0.007	0.008	4.641	0.373	0.505	-0.001	-0.005	-0.125	0.000
6	A	6	VAL	0	0.031	0.018	7.458	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.080	-0.047	10.027	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.026	0.019	13.084	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.701	-0.820	15.652	-0.253	-0.253	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.036	-0.007	18.880	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.012	21.516	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.043	-0.024	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.020	0.002	17.538	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.005	0.002	15.754	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.008	0.000	19.679	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.027	0.025	23.414	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.001	-0.024	26.451	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.853	0.950	30.053	0.140	0.140	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.047	0.034	33.225	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.048	0.016	36.779	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.005	-0.001	38.221	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.001	-0.018	36.682	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.905	-0.948	38.757	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.969	0.992	41.135	0.072	0.072	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.018	-0.004	39.388	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.053	-0.019	39.510	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.068	-0.055	41.361	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.007	0.017	44.842	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.025	-0.007	40.069	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	1.000	1.015	44.137	0.075	0.075	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.875	-0.919	45.461	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.226	-0.138	47.370	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.012	0.006	47.685	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.035	-0.025	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.894	-0.954	42.458	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	-0.005	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.805	-0.912	34.373	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.067	-0.005	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.880	0.961	26.602	0.171	0.171	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.878	0.952	30.786	0.129	0.129	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.027	0.023	33.300	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.022	-0.014	30.134	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.926	0.988	28.098	0.136	0.136	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.023	0.010	30.066	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.004	-0.011	32.955	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.001	0.000	28.028	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.781	0.890	26.034	0.184	0.184	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.077	0.036	30.822	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.021	31.199	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.110	-0.048	31.043	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.050	-0.011	31.781	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.013	0.033	34.743	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.086	-0.033	36.382	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.013	32.741	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.070	-0.011	37.309	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.935	-0.976	39.006	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.964	-0.991	38.020	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.870	-0.963	33.209	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.009	-0.017	34.802	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.069	-0.021	35.786	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.913	-0.970	34.128	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.001	-0.010	36.230	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.019	0.030	35.264	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.776	-0.893	38.193	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.034	-0.031	40.116	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.928	0.961	42.030	0.062	0.062	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.820	-0.917	37.531	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.040	-0.031	35.999	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.008	-0.007	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.000	0.016	36.015	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.050	-0.021	32.901	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.059	-0.040	35.324	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.015	0.016	37.321	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.050	-0.021	39.450	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.007	-0.006	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.006	-0.004	44.716	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.005	0.008	46.838	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.928	-0.971	49.761	-0.052	-0.052	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.875	0.941	51.688	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.084	0.031	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.021	0.011	46.033	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.875	0.950	47.758	0.049	0.049	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.773	-0.897	48.882	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.003	-0.001	42.917	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.918	0.956	45.002	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.959	-0.972	46.973	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.094	-0.042	44.470	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.866	-0.939	43.812	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.028	-0.004	39.224	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.910	0.956	39.560	0.075	0.075	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.883	-0.918	39.389	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.020	-0.006	35.440	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.877	-0.939	32.831	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.050	-0.037	27.871	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.034	-0.023	26.560	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.005	0.001	20.681	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.049	-0.054	20.561	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.847	-0.936	21.086	-0.263	-0.263	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.787	-0.879	16.751	-0.407	-0.407	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.047	-0.037	16.018	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.004	15.370	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.892	-0.945	14.527	-0.461	-0.461	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	-0.001	10.880	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.034	-0.016	10.348	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.946	-0.982	10.354	-0.564	-0.564	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.029	0.021	9.023	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.032	0.012	5.822	-0.391	-0.391	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.914	0.968	5.551	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.115	-0.053	7.595	0.101	0.101	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.016	-0.014	3.054	0.122	0.452	0.032	-0.077	-0.286	0.000
111	A	111	GLY	0	-0.023	-0.007	2.387	-5.069	-3.891	1.786	-1.209	-1.755	-0.018
112	A	112	TYR	0	-0.013	0.010	2.606	-1.417	0.888	1.684	-0.994	-2.994	-0.010
113	A	113	LYS	1	0.923	0.960	5.652	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.012	-0.008	8.552	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.030	-0.022	11.601	0.075	0.075	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.002	0.010	15.071	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.022	-0.007	17.412	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.017	-0.020	20.131	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.025	0.015	23.641	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.028	0.017	27.471	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.017	-0.012	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.046	0.049	28.657	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ARG	1	1.085	1.050	28.472	0.140	0.140	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.053	-0.029	24.354	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.924	0.951	25.735	0.126	0.126	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.035	0.032	26.747	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.047	-0.017	26.233	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.023	-0.025	21.110	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.904	-0.945	23.424	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.911	0.960	25.888	0.147	0.147	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.051	-0.039	22.930	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.870	-0.923	22.026	-0.241	-0.241	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.013	-0.026	18.220	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.909	0.949	18.033	0.154	0.154	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.924	0.976	16.995	0.274	0.274	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.037	-0.023	13.268	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.002	0.009	13.327	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.828	-0.908	12.098	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.113	-0.071	15.209	0.042	0.042	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.002	0.012	17.382	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.003	-0.015	19.499	0.022	0.022	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.106	0.042	24.790	0.005	0.005	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.948	0.966	24.408	0.074	0.074	0.000	0.000	0.000	0.000
144	A	155	ILE	0	-0.017	-0.002	22.206	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	PHE	0	0.062	0.030	16.867	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.062	0.022	18.469	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.038	-0.006	18.627	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.010	-0.003	17.211	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.006	0.014	12.667	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.018	-0.006	13.523	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.903	0.955	14.371	0.148	0.148	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.050	-0.026	11.063	0.028	0.028	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.001	0.017	9.713	0.004	0.004	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.021	-0.006	9.069	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	166	PRO	0	-0.002	-0.042	6.933	0.089	0.089	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.030	0.003	7.131	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.031	0.033	7.930	0.076	0.076	0.000	0.000	0.000	0.000
158	A	169	HIS	1	0.742	0.832	10.516	0.345	0.345	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.022	0.010	12.324	0.017	0.017	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.030	-0.003	15.010	0.018	0.018	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.810	-0.884	18.759	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.074	-0.056	21.866	0.019	0.019	0.000	0.000	0.000	0.000
163	A	174	TYR	0	-0.017	-0.003	20.423	0.017	0.017	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.954	-0.964	21.094	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.021	0.003	18.872	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.817	-0.882	17.356	-0.252	-0.252	0.000	0.000	0.000	0.000
167	A	178	TYR	0	0.009	-0.016	19.154	0.009	0.009	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.040	-0.006	17.749	0.021	0.021	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.019	-0.002	17.626	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.023	-0.001	18.473	0.013	0.013	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.919	0.943	18.739	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.990	0.986	14.612	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.046	0.042	16.278	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	TYR	0	-0.040	-0.031	13.179	0.015	0.015	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.008	-0.004	11.924	-0.076	-0.076	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.834	-0.863	11.416	-0.255	-0.255	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.009	0.003	12.964	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.001	0.004	10.953	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.003	0.007	15.467	0.009	0.009	0.000	0.000	0.000	0.000
180	A	191	LEU	0	-0.031	-0.016	17.184	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.754	-0.879	19.002	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.812	0.898	18.677	0.352	0.352	0.000	0.000	0.000	0.000
183	A	194	TYR	0	-0.028	-0.015	23.573	0.007	0.007	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.951	-0.974	25.977	-0.139	-0.139	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.028	-0.037	27.010	0.016	0.016	0.000	0.000	0.000	0.000
186	A	197	TYR	0	0.011	0.007	25.052	0.014	0.014	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.010	0.005	26.098	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.914	-0.954	27.804	-0.099	-0.099	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.019	0.005	22.218	0.005	0.005	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.948	0.951	21.702	0.107	0.107	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.853	-0.923	16.547	-0.273	-0.273	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.815	0.935	17.622	0.145	0.145	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.001	0.006	14.743	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.920	0.940	18.172	0.271	0.271	0.000	0.000	0.000	0.000
195	A	206	ASN	0	-0.041	-0.023	17.560	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.050	0.005	14.126	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.965	0.999	13.223	0.270	0.270	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.809	-0.904	13.127	-0.390	-0.390	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.023	-0.003	12.991	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.011	0.007	6.951	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	212	GLN	0	0.023	0.010	8.441	-0.155	-0.155	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.845	0.929	9.819	0.359	0.359	0.000	0.000	0.000	0.000
203	A	214	ILE	0	-0.019	-0.018	5.301	0.068	0.068	0.000	0.000	0.000	0.000
204	A	215	GLU	-1	-0.974	-0.993	4.883	-2.059	-2.059	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.952	-0.967	6.222	-0.117	-0.117	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.046	-0.017	8.257	0.211	0.211	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.048	-0.021	2.913	-4.616	-1.427	0.824	-1.776	-2.237	-0.017

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