FMO DATABASE

FMODB ID: 6YLJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2493360.086053
FMO2-HF: Nuclear repulsion	2410590.64656
FMO2-HF: Total energy	-82769.439493
FMO2-MP2: Total energy	-83015.136031

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.
-18.802	-9.461	7.1	-5.723	-10.718	-0.054

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 : -0.011 / q_NPA : -0.006

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	-0.102	-0.094	3.229	-0.902	0.876	0.033	-0.708	-1.103	0.003
4	A	4	LYS	1	0.925	0.961	2.973	-1.242	0.435	0.257	-0.721	-1.213	-0.007
5	A	5	ALA	0	0.008	0.013	4.630	0.197	0.332	-0.001	-0.005	-0.128	0.000
6	A	6	VAL	0	0.019	0.010	6.855	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.075	-0.038	9.603	0.121	0.121	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.017	0.010	12.659	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.727	-0.839	15.192	-0.279	-0.279	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.028	-0.005	18.484	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.049	0.018	21.119	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.071	-0.039	22.937	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.034	-0.003	17.216	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	0.012	15.457	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.003	0.003	19.433	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.017	0.025	23.171	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.009	-0.024	26.205	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.832	0.950	29.815	0.152	0.152	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.044	0.029	33.026	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.021	0.002	36.608	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.011	-0.002	38.037	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.014	-0.007	36.545	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.866	-0.931	38.623	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.954	0.984	41.052	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.025	-0.003	39.281	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.064	-0.026	39.488	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.051	-0.044	41.248	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.009	0.002	44.679	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.003	-0.001	39.853	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.856	0.923	44.086	0.091	0.091	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.883	-0.929	45.422	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.183	-0.112	47.202	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.019	0.013	47.720	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.032	-0.023	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.875	42.642	-0.094	-0.094	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.033	-0.006	37.106	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.756	-0.904	33.923	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.055	0.012	34.403	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.855	0.947	26.916	0.201	0.201	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.832	0.921	30.698	0.155	0.155	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.017	0.016	33.272	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.019	-0.014	29.877	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.900	0.981	28.154	0.151	0.151	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.018	-0.001	29.861	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.017	0.005	32.578	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.004	0.000	27.680	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.790	0.884	25.451	0.214	0.214	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.067	0.035	30.470	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.064	-0.024	30.868	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.090	-0.039	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.054	-0.011	31.334	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.013	0.033	34.321	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.087	-0.035	35.895	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.012	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.070	-0.009	36.900	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.930	-0.978	38.517	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.979	-0.993	37.403	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.877	-0.971	32.703	-0.123	-0.123	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.013	-0.006	34.288	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.057	-0.025	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.910	-0.959	33.217	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.035	-0.025	35.831	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.026	0.034	34.994	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.770	-0.887	37.828	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.043	-0.033	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.931	0.956	41.710	0.067	0.067	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.829	-0.918	37.121	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.053	-0.032	35.657	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.001	-0.008	37.694	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.012	0.016	35.845	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.036	-0.006	32.635	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.067	-0.038	35.244	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.001	0.017	37.260	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.053	-0.023	39.378	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.020	-0.018	42.496	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.012	-0.015	44.252	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.031	-0.017	46.615	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.849	-0.936	49.472	-0.059	-0.059	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.837	0.918	51.388	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.066	0.039	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.007	0.000	45.826	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.757	0.880	47.463	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.758	-0.879	48.834	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.002	0.001	42.240	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.926	0.958	44.746	0.065	0.065	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.901	46.688	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.083	-0.035	44.270	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.880	-0.947	43.751	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.022	-0.009	39.026	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.869	0.929	39.275	0.082	0.082	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.841	-0.909	39.029	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.017	0.022	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.873	-0.948	32.915	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.029	-0.020	27.670	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.022	-0.019	26.508	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	-0.003	20.552	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.034	-0.035	20.508	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.874	-0.951	21.045	-0.298	-0.298	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.764	-0.845	16.872	-0.473	-0.473	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.038	-0.033	16.044	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.028	0.005	15.271	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.905	-0.947	14.497	-0.548	-0.548	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	-0.001	10.640	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.035	-0.014	10.291	-0.184	-0.184	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.860	-0.920	10.176	-0.606	-0.606	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.028	0.043	9.144	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.041	0.017	5.762	-0.431	-0.431	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.881	0.940	5.318	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.102	-0.063	7.382	0.097	0.097	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.052	-0.041	3.525	0.194	0.428	0.006	-0.051	-0.189	0.000
111	A	111	GLY	0	-0.021	-0.002	2.401	-4.592	-3.947	2.079	-1.061	-1.664	-0.015
112	A	112	TYR	0	-0.015	0.012	2.704	-2.003	0.248	2.310	-1.037	-3.523	-0.011
113	A	113	LYS	1	0.838	0.908	5.019	-0.029	0.013	-0.001	-0.004	-0.037	0.000
114	A	114	LEU	0	-0.005	-0.003	8.445	-0.142	-0.142	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.027	-0.024	11.006	0.099	0.099	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.007	0.016	14.453	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.022	-0.009	17.211	0.046	0.046	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.019	-0.021	19.682	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.015	0.010	23.105	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.047	0.029	26.928	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.012	-0.010	27.248	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.022	0.035	28.145	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	ARG	1	1.037	1.028	29.072	0.148	0.148	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.048	-0.025	23.886	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.916	0.949	25.321	0.120	0.120	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.038	0.029	26.325	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.039	-0.009	25.855	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	-0.015	20.739	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.797	-0.873	23.088	-0.175	-0.175	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.904	0.966	25.600	0.165	0.165	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.045	-0.041	22.698	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.820	-0.880	21.685	-0.269	-0.269	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.007	-0.008	18.170	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.805	0.866	17.672	0.147	0.147	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.848	0.929	16.833	0.304	0.304	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.057	-0.056	12.955	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	0.005	12.876	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.791	-0.868	11.432	-0.142	-0.142	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.064	-0.042	14.604	0.057	0.057	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.007	0.016	16.769	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.002	-0.011	19.459	0.025	0.025	0.000	0.000	0.000	0.000
142	A	153	PRO	0	0.082	0.026	24.932	0.005	0.005	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.957	0.973	24.430	0.058	0.058	0.000	0.000	0.000	0.000
144	A	155	ILE	0	-0.003	0.001	22.358	0.006	0.006	0.000	0.000	0.000	0.000
145	A	156	PHE	0	0.046	0.027	17.035	0.007	0.007	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.065	0.025	18.490	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.038	-0.005	18.598	0.013	0.013	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.016	0.000	17.330	0.010	0.010	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.009	0.015	12.625	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.024	-0.012	13.495	0.006	0.006	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.842	0.914	14.301	0.121	0.121	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.047	-0.022	11.037	0.043	0.043	0.000	0.000	0.000	0.000
153	A	164	GLY	0	0.020	0.029	9.688	0.059	0.059	0.000	0.000	0.000	0.000
154	A	165	TYR	0	-0.017	-0.009	9.041	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.014	-0.026	6.952	0.123	0.123	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.027	0.006	7.128	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.024	0.027	8.044	0.063	0.063	0.000	0.000	0.000	0.000
158	A	169	HIS	1	0.762	0.851	10.644	0.361	0.361	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.024	0.010	12.099	0.014	0.014	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.059	0.004	14.872	0.024	0.024	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.789	-0.869	18.595	-0.251	-0.251	0.000	0.000	0.000	0.000
162	A	173	ILE	0	-0.059	-0.042	21.780	0.021	0.021	0.000	0.000	0.000	0.000
163	A	174	TYR	0	-0.016	-0.004	20.452	0.019	0.019	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.966	-0.968	21.062	-0.167	-0.167	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.011	-0.001	18.809	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.821	-0.882	17.048	-0.267	-0.267	0.000	0.000	0.000	0.000
167	A	178	TYR	0	0.009	-0.012	19.189	0.013	0.013	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.037	-0.006	17.742	0.023	0.023	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.028	-0.001	17.602	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.030	-0.004	18.387	0.009	0.009	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.928	0.947	18.679	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.988	0.987	14.851	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.056	0.044	16.425	0.005	0.005	0.000	0.000	0.000	0.000
174	A	185	TYR	0	-0.042	-0.030	13.173	0.017	0.017	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.013	-0.006	11.924	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.828	-0.855	11.500	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.009	0.005	13.081	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.004	0.002	10.932	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.008	0.005	15.408	0.013	0.013	0.000	0.000	0.000	0.000
180	A	191	LEU	0	-0.021	-0.013	17.106	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.751	-0.876	19.012	-0.203	-0.203	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.801	0.876	18.713	0.410	0.410	0.000	0.000	0.000	0.000
183	A	194	TYR	0	-0.006	-0.011	23.634	0.008	0.008	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.928	-0.955	26.066	-0.170	-0.170	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.019	-0.041	27.073	0.019	0.019	0.000	0.000	0.000	0.000
186	A	197	TYR	0	0.010	0.008	24.742	0.018	0.018	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.015	0.002	26.164	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.917	-0.958	27.913	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.022	0.002	22.347	0.005	0.005	0.000	0.000	0.000	0.000
190	A	201	ARG	1	0.939	0.955	21.682	0.155	0.155	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.862	-0.916	16.714	-0.346	-0.346	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.777	0.911	17.709	0.179	0.179	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.001	0.003	14.887	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.879	0.901	18.303	0.337	0.337	0.000	0.000	0.000	0.000
195	A	206	ASN	0	-0.073	-0.047	17.967	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	207	LEU	0	0.042	0.000	14.054	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.976	1.004	13.313	0.331	0.331	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.742	-0.846	13.384	-0.457	-0.457	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.010	0.004	13.114	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.007	0.004	7.346	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	212	GLN	0	0.008	0.003	8.688	-0.176	-0.176	0.000	0.000	0.000	0.000
202	A	213	LYS	1	0.792	0.883	10.116	0.445	0.445	0.000	0.000	0.000	0.000
203	A	214	ILE	0	-0.006	-0.016	5.401	0.043	0.043	0.000	0.000	0.000	0.000
204	A	215	GLU	-1	-0.962	-0.988	5.307	-2.341	-2.341	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.892	-0.925	6.528	-0.278	-0.278	0.000	0.000	0.000	0.000
206	A	217	MET	0	-0.042	-0.021	8.526	0.209	0.209	0.000	0.000	0.000	0.000
207	A	218	ASN	0	-0.052	-0.024	2.529	-4.469	-1.890	2.417	-2.136	-2.861	-0.024

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