FMO DATABASE

FMODB ID: 2JV4R

Calculation Name: 2PX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PX7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX2

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	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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2058980.105029
FMO2-HF: Nuclear repulsion	1985792.752895
FMO2-HF: Total energy	-73187.352134
FMO2-MP2: Total energy	-73406.084942

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.
-9.549	-5.196	9.506	-5.705	-8.152	-0.048

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 : -0.002

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	VAL	0	-0.031	-0.025	3.885	-0.331	1.573	-0.012	-1.082	-0.809	0.004
4	A	4	SER	0	-0.030	-0.033	6.283	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.000	-0.005	8.315	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.002	0.011	11.013	0.177	0.177	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.026	0.001	13.470	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.019	0.010	16.702	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.042	-0.025	19.963	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.010	0.002	21.730	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.005	0.017	24.838	0.025	0.025	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.060	0.030	30.632	0.007	0.007	0.000	0.000	0.000	0.000
13	A	20	PRO	0	-0.025	-0.024	26.075	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.888	0.940	25.069	0.227	0.227	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.018	0.004	21.376	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.001	-0.020	22.010	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.003	0.008	24.584	0.021	0.021	0.000	0.000	0.000	0.000
18	A	25	GLN	0	0.019	-0.005	24.288	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.011	-0.002	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.027	0.015	22.969	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.028	0.000	23.656	0.017	0.017	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.891	0.960	14.571	0.076	0.076	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.029	-0.040	20.977	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.020	-0.014	20.004	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	32	LEU	0	0.015	0.021	16.612	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.801	-0.870	16.210	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	34	TRP	0	-0.040	-0.034	15.516	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.037	-0.025	14.136	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.015	0.002	11.840	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.029	-0.009	10.716	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.032	-0.007	10.099	0.067	0.067	0.000	0.000	0.000	0.000
32	A	39	PHE	0	0.010	-0.008	7.766	-0.121	-0.121	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.874	0.935	6.627	-0.611	-0.611	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.831	-0.899	2.175	-1.245	-0.259	2.136	-0.889	-2.234	-0.005
35	A	42	ALA	0	-0.025	-0.007	2.006	-10.938	-10.990	6.083	-3.115	-2.916	-0.044
36	A	43	ALA	0	-0.018	0.006	3.026	0.094	0.789	0.031	-0.186	-0.540	0.000
37	A	44	GLU	-1	-0.758	-0.829	4.137	0.004	0.145	0.001	-0.025	-0.116	0.000
38	A	45	VAL	0	0.005	0.000	7.940	-0.238	-0.238	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.007	0.013	10.354	0.213	0.213	0.000	0.000	0.000	0.000
40	A	47	VAL	0	0.011	-0.001	14.101	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	48	ALA	0	-0.022	-0.001	16.946	0.048	0.048	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.001	-0.007	20.689	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.009	-0.008	23.418	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.022	0.003	27.241	0.006	0.006	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.007	0.009	28.910	0.009	0.009	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.079	-0.037	26.084	0.014	0.014	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.793	-0.895	25.312	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	55	PRO	0	0.004	0.012	20.369	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	56	PRO	0	-0.009	0.003	20.142	0.027	0.027	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.803	0.877	19.495	0.062	0.062	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.009	0.003	17.704	0.011	0.011	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.019	-0.002	15.063	0.035	0.035	0.000	0.000	0.000	0.000
53	A	60	GLY	0	0.008	0.011	10.926	0.017	0.017	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.038	-0.022	10.424	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.007	0.013	12.615	0.113	0.113	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.009	-0.008	15.072	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.007	0.005	18.430	0.028	0.028	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.830	-0.911	21.391	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	66	GLY	0	-0.008	-0.010	24.294	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.036	-0.025	25.033	0.022	0.022	0.000	0.000	0.000	0.000
61	A	68	ALA	0	-0.010	-0.013	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.007	-0.008	29.035	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.858	0.901	20.699	0.487	0.487	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.058	0.018	24.116	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.023	0.006	24.878	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.013	-0.011	22.971	0.004	0.004	0.000	0.000	0.000	0.000
67	A	74	VAL	0	-0.022	-0.011	19.338	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.008	0.006	20.536	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.898	0.947	22.078	0.257	0.257	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.011	-0.004	16.970	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.007	-0.004	17.042	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.864	-0.923	18.430	-0.353	-0.353	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.028	-0.008	17.157	0.009	0.009	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.019	0.007	13.814	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.022	-0.039	11.345	0.037	0.037	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.006	0.011	6.942	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.003	0.000	10.574	0.071	0.071	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.039	-0.014	10.319	0.097	0.097	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.024	0.013	10.746	-0.218	-0.218	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.000	0.008	9.072	0.119	0.119	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.000	0.002	13.117	0.041	0.041	0.000	0.000	0.000	0.000
82	A	89	HIS	0	0.051	0.011	14.778	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	90	ASP	-1	-0.783	-0.865	16.907	-0.397	-0.397	0.000	0.000	0.000	0.000
84	A	91	VAL	0	0.040	0.000	18.401	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.029	-0.012	19.648	0.024	0.024	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.830	0.939	18.406	0.472	0.472	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.042	0.018	17.117	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.000	0.010	16.002	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.004	0.009	12.291	0.031	0.031	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.018	-0.035	11.944	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.824	0.849	2.971	2.376	3.055	1.267	-0.408	-1.537	-0.003
92	A	99	GLY	0	0.015	0.016	7.845	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.000	0.001	10.168	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.015	-0.009	7.171	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.026	0.011	6.461	-0.194	-0.194	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.738	0.866	7.876	0.526	0.526	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.024	-0.017	11.586	0.054	0.054	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.002	0.006	5.947	0.067	0.067	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.840	-0.900	9.697	-0.707	-0.707	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.069	0.027	10.873	0.109	0.109	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.035	0.005	12.791	0.096	0.096	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.037	-0.028	7.732	0.327	0.327	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.826	0.905	13.340	0.736	0.736	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.039	-0.034	16.211	0.095	0.095	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.039	0.022	17.283	0.072	0.072	0.000	0.000	0.000	0.000
106	A	113	ALA	0	-0.010	-0.020	18.592	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.011	0.023	15.854	0.061	0.061	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.026	0.002	17.454	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.012	0.024	16.621	0.048	0.048	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.020	-0.018	18.726	0.032	0.032	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.004	0.013	21.459	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.016	-0.010	24.223	0.004	0.004	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.018	0.024	27.872	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	PRO	0	-0.036	-0.001	28.904	0.010	0.010	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.854	-0.931	31.244	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.043	-0.049	34.664	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.015	0.024	34.324	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.018	0.001	37.313	0.005	0.005	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.013	0.003	40.019	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	127	PRO	0	-0.021	-0.032	41.545	0.005	0.005	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.915	-0.951	44.650	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.017	-0.007	46.852	0.004	0.004	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-1.011	-0.996	47.605	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	131	ALA	0	-0.046	-0.003	45.475	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	TYR	0	0.025	-0.013	43.814	0.003	0.003	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.085	0.016	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.954	0.991	41.855	0.126	0.126	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.001	0.000	41.267	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.054	-0.028	37.977	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	PRO	0	0.042	0.012	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.928	0.979	32.186	0.133	0.133	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.849	-0.932	32.905	-0.150	-0.150	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.038	-0.005	32.581	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.017	-0.003	31.701	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.817	0.885	26.291	0.234	0.234	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.001	0.009	25.800	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	VAL	0	0.037	0.017	22.884	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	145	GLN	0	-0.049	-0.035	19.373	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.034	-0.010	17.512	0.014	0.014	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.047	0.005	12.016	0.062	0.062	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.060	-0.046	15.100	0.041	0.041	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.028	0.012	14.276	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.012	-0.009	15.149	0.126	0.126	0.000	0.000	0.000	0.000
144	A	151	PHE	0	0.037	0.046	15.120	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	152	THR	0	-0.019	-0.034	13.658	0.082	0.082	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.010	-0.004	16.592	0.078	0.078	0.000	0.000	0.000	0.000
147	A	154	LEU	0	0.011	0.022	19.687	0.054	0.054	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.022	0.015	18.308	0.049	0.049	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.855	0.913	16.159	0.684	0.684	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.761	-0.856	22.055	-0.271	-0.271	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.001	0.013	23.982	0.033	0.033	0.000	0.000	0.000	0.000
152	A	159	HIS	0	0.004	-0.026	22.642	0.058	0.058	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.042	-0.006	25.772	0.031	0.031	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.019	-0.026	27.935	0.037	0.037	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.013	-0.002	28.618	0.020	0.020	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.819	0.890	25.332	0.338	0.338	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.746	0.848	29.605	0.288	0.288	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.891	0.955	33.766	0.218	0.218	0.000	0.000	0.000	0.000
159	A	166	GLY	0	-0.001	0.018	34.736	0.009	0.009	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.038	0.002	31.079	0.005	0.005	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.837	-0.905	30.749	-0.268	-0.268	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.010	0.009	28.588	0.013	0.013	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.011	-0.001	27.406	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	171	ASP	-1	-0.870	-0.922	23.109	-0.433	-0.433	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.711	-0.852	21.274	-0.534	-0.534	0.000	0.000	0.000	0.000
166	A	173	ALA	0	0.030	0.020	22.530	0.004	0.004	0.000	0.000	0.000	0.000
167	A	174	GLN	0	-0.027	-0.041	23.879	0.038	0.038	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.020	0.000	25.117	0.022	0.022	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.002	-0.005	22.226	0.014	0.014	0.000	0.000	0.000	0.000
170	A	177	GLN	0	0.005	0.005	25.685	0.011	0.011	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.035	-0.013	28.150	0.023	0.023	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.069	-0.029	25.931	0.019	0.019	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.027	-0.009	30.013	0.011	0.011	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.061	-0.045	21.616	0.016	0.016	0.000	0.000	0.000	0.000
175	A	182	PRO	0	-0.019	-0.012	25.023	0.002	0.002	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.014	-0.008	21.674	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.013	0.013	19.510	0.039	0.039	0.000	0.000	0.000	0.000
178	A	185	LEU	0	-0.031	-0.025	20.738	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.013	-0.005	15.541	0.007	0.007	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.812	-0.909	17.081	-0.348	-0.348	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.024	0.009	17.160	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.752	-0.855	14.691	-0.457	-0.457	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.001	0.003	18.791	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	191	THR	0	0.011	-0.005	16.802	0.016	0.016	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.022	0.008	17.171	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	193	PHE	0	-0.003	-0.013	19.032	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.854	0.912	22.011	0.326	0.326	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.024	0.021	22.879	0.022	0.022	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.097	-0.051	25.730	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	197	HIS	0	0.004	-0.003	28.858	0.015	0.015	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.020	-0.006	30.813	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	199	GLN	0	0.020	0.010	32.072	0.004	0.004	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.713	-0.852	27.574	-0.174	-0.174	0.000	0.000	0.000	0.000
194	A	201	LEU	0	0.010	0.011	27.027	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.009	0.008	27.942	0.006	0.006	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.006	0.004	25.964	0.010	0.010	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.024	-0.021	23.789	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	GLU	-1	-0.843	-0.925	24.105	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.052	-0.008	26.503	0.019	0.019	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.004	-0.006	20.006	0.011	0.011	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.003	-0.008	20.655	0.007	0.007	0.000	0.000	0.000	0.000
202	A	209	ARG	1	0.841	0.919	21.288	0.053	0.053	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.034	0.001	17.921	0.015	0.015	0.000	0.000	0.000	0.000

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