FMO DATABASE

FMODB ID: KGKV3

Calculation Name: 2BDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BDQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DYB9

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	OptAll
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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2478804.093259
FMO2-HF: Nuclear repulsion	2396916.502957
FMO2-HF: Total energy	-81887.590302
FMO2-MP2: Total energy	-82125.372565

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.
-2.609	-0.173	-0.009	-0.946	-1.478	0.003

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 : 0.003 / q_NPA : 0.014

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	LEU	0	-0.039	-0.010	3.893	-2.277	-0.486	-0.004	-0.902	-0.884	0.003
4	A	4	ARG	1	0.861	0.927	6.008	1.439	1.439	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.710	-0.827	8.483	-0.269	-0.269	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.019	-0.002	11.994	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.081	-0.044	14.646	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.031	0.007	18.227	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.837	-0.902	21.073	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.048	-0.051	24.890	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.050	0.000	23.732	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.028	-0.003	24.253	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.872	-0.946	21.093	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.014	0.019	19.036	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.008	0.004	19.775	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.847	0.911	18.932	0.150	0.150	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.024	0.032	14.988	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.772	-0.879	13.166	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.936	0.957	11.271	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.055	-0.017	8.986	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.088	-0.043	7.701	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.033	-0.018	8.233	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.038	0.025	7.395	0.108	0.108	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.814	0.887	9.988	0.526	0.526	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.003	-0.013	12.687	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.779	-0.873	15.692	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.022	-0.001	18.489	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.046	-0.022	21.733	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.775	-0.886	24.780	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.029	0.007	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.061	0.007	22.650	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.070	-0.017	26.690	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.030	0.001	29.806	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.024	-0.016	26.303	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.008	0.008	25.518	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.027	-0.006	26.516	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.000	-0.034	27.658	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.053	0.006	25.536	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.045	0.009	28.706	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.005	-0.031	30.236	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.023	0.012	30.760	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.027	-0.011	26.729	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.020	0.014	25.903	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.859	0.927	25.904	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.834	-0.915	26.712	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.019	-0.008	22.852	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.015	-0.031	21.995	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.033	0.034	22.203	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.008	-0.005	22.079	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.041	-0.026	17.526	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	HIS	1	0.810	0.879	18.363	0.089	0.089	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.966	-0.969	19.583	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.806	0.900	17.533	0.156	0.156	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.038	-0.010	15.795	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.101	-0.049	13.640	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.014	-0.018	13.858	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.043	-0.041	15.603	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.049	-0.023	17.038	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.041	0.023	18.991	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.048	-0.027	22.642	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.011	0.012	24.491	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.806	0.870	27.533	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.041	0.034	29.778	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.720	0.820	33.126	0.059	0.059	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.048	0.017	32.260	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.019	-0.009	32.996	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.007	-0.003	32.193	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.066	0.035	27.265	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.002	0.026	32.066	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.002	-0.014	30.028	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.013	0.010	36.800	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.822	-0.926	38.913	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.027	-0.003	40.027	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.808	-0.886	36.390	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.033	0.014	34.337	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.757	0.848	35.510	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.027	-0.013	34.376	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.021	-0.005	29.577	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.825	-0.897	31.652	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.830	-0.887	33.243	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.842	-0.915	30.230	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.025	-0.010	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.003	0.000	29.219	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.733	0.824	31.395	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.028	0.017	25.945	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.010	26.446	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.813	-0.850	27.522	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.056	-0.021	27.642	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.913	-0.945	23.740	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.008	-0.028	22.180	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.773	-0.839	17.331	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.061	-0.036	17.659	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.020	0.024	19.706	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.039	-0.024	19.562	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.047	0.020	22.203	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.016	-0.007	24.468	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.010	0.005	27.059	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.065	-0.027	28.522	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.093	0.045	32.392	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.032	-0.027	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.045	-0.027	36.539	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.029	-0.014	31.345	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.054	0.034	30.778	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.016	-0.004	26.138	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.868	-0.944	30.755	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.009	0.000	31.524	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.838	-0.924	32.830	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.007	0.006	34.192	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.040	-0.029	28.084	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.928	-0.973	31.220	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.042	-0.029	33.015	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.010	0.012	30.672	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.015	0.013	27.558	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.029	-0.022	30.167	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.023	0.014	32.034	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.017	-0.022	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.070	-0.033	27.045	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.002	0.007	25.964	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.014	0.002	22.448	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.019	-0.013	17.990	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.039	0.036	20.143	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.062	-0.044	17.380	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.042	0.036	19.784	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.050	0.026	20.635	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.045	0.012	18.897	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.012	0.025	22.723	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.032	-0.013	20.665	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.773	-0.895	20.664	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.011	0.001	23.862	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.015	0.030	25.605	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.006	0.013	27.133	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.792	0.875	22.849	0.069	0.069	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.030	-0.031	26.202	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.812	-0.889	28.624	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.071	0.071	22.273	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.896	0.952	21.231	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.922	24.744	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.057	0.022	25.732	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.025	-0.005	19.918	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.775	-0.851	23.474	0.026	0.026	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.030	-0.012	26.043	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.008	0.009	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.035	-0.019	21.528	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.043	-0.018	23.955	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.022	-0.007	26.495	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.009	0.014	23.933	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.011	-0.020	21.159	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.013	0.005	15.708	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.824	0.886	13.536	0.234	0.234	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.005	0.010	16.723	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.035	-0.010	16.481	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.016	-0.012	15.696	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	HIS	1	0.790	0.872	16.370	0.141	0.141	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.022	-0.010	17.600	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.043	-0.060	19.168	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.000	-0.024	22.457	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.069	-0.033	25.340	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.011	0.014	24.101	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.790	-0.851	22.126	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.031	0.012	19.235	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.005	0.007	13.030	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.007	-0.014	13.406	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.905	-0.956	15.258	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.047	-0.031	17.035	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.002	0.006	11.959	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.963	0.972	14.767	0.080	0.080	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.018	0.002	17.145	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.027	0.006	12.908	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.804	0.892	13.003	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.003	0.013	14.549	0.024	0.024	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.014	-0.006	17.205	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.018	0.017	11.835	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.815	-0.904	15.175	0.142	0.142	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.093	-0.075	17.058	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.027	0.020	16.625	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.039	-0.024	16.565	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.049	-0.037	13.013	0.023	0.023	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.773	0.889	15.650	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.025	0.026	17.509	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.800	-0.881	10.034	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.003	-0.002	13.089	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.068	-0.020	12.050	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.033	0.033	10.275	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.066	0.014	13.156	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.024	0.023	15.625	0.029	0.029	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.022	-0.005	17.402	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.035	0.007	11.371	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.036	-0.060	12.974	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.001	-0.011	10.576	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.903	-0.923	10.093	-0.455	-0.455	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.008	-0.011	10.473	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.024	0.013	5.695	0.080	0.080	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.006	0.008	4.285	-0.480	-0.290	-0.001	-0.014	-0.175	0.000
194	A	194	TYR	0	-0.031	-0.018	4.609	-0.236	-0.153	-0.001	-0.006	-0.075	0.000
195	A	195	ILE	0	0.036	0.000	7.190	0.142	0.142	0.000	0.000	0.000	0.000
196	A	196	CYS	0	-0.042	0.008	4.458	0.021	0.107	-0.001	-0.006	-0.079	0.000
197	A	197	GLN	0	-0.025	-0.021	4.468	0.062	0.184	-0.001	-0.008	-0.112	0.000
198	A	198	GLU	-1	-0.878	-0.912	5.881	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.084	-0.081	8.758	0.046	0.046	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.026	0.021	8.284	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.025	-0.010	8.746	0.056	0.056	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.899	0.940	5.856	-0.103	0.061	-0.001	-0.010	-0.153	0.000
203	A	203	GLN	0	0.006	-0.007	6.416	-0.741	-0.741	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.006	0.003	8.801	0.150	0.150	0.000	0.000	0.000	0.000
205	A	205	HIS	1	0.809	0.896	10.682	0.209	0.209	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.004	-0.013	13.925	0.037	0.037	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.029	0.025	15.772	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.958	0.976	16.647	0.243	0.243	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.038	0.032	10.677	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.014	0.014	11.234	-0.110	-0.110	0.000	0.000	0.000	0.000

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