FMO DATABASE

FMODB ID: G5L21

Calculation Name: 2PJQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJQ

Chain ID: A

ChEMBL ID:

UniProt ID: F9URF4

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2348774.452673
FMO2-HF: Nuclear repulsion	2268207.073362
FMO2-HF: Total energy	-80567.379311
FMO2-MP2: Total energy	-80804.314023

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.
-27.482	-28.408	21.447	-9.69	-10.83	-0.062

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 : -0.042 / q_NPA : -0.026

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	THR	0	0.020	-0.003	3.883	1.109	2.994	-0.008	-0.903	-0.974	0.005
4	A	4	GLU	-1	-0.719	-0.858	6.352	0.415	0.415	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.006	0.011	9.467	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.032	0.039	6.302	-0.558	-0.558	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.027	0.006	9.182	0.213	0.213	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.038	-0.044	10.628	0.134	0.134	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.018	0.032	12.998	0.114	0.114	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.007	-0.002	9.542	0.114	0.114	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.017	-0.005	13.653	0.139	0.139	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.019	-0.014	16.059	0.083	0.083	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.012	0.003	16.516	0.061	0.061	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.021	17.036	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.016	-0.015	18.937	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.066	-0.047	21.491	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.848	0.924	20.736	0.345	0.345	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.022	21.226	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.044	-0.018	24.498	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.029	-0.033	27.265	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.722	-0.834	27.501	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.029	-0.013	29.495	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.057	0.037	29.813	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.034	0.007	30.238	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.101	-0.063	25.378	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	0.018	24.611	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.870	0.920	23.581	0.194	0.194	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.939	23.523	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.751	0.872	22.145	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.038	0.027	19.100	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.004	-0.004	19.777	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.809	0.881	21.071	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.054	0.031	17.894	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.009	-0.008	16.364	0.090	0.090	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.921	0.961	17.041	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.018	-0.005	19.379	0.047	0.047	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.069	0.036	14.706	0.067	0.067	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.801	0.891	12.720	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.767	0.862	15.781	-0.469	-0.469	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.054	0.008	16.920	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.021	0.012	11.707	0.063	0.063	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.837	0.924	12.924	-0.402	-0.402	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.788	-0.841	15.227	0.601	0.601	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.851	-0.940	14.190	0.864	0.864	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.026	0.002	12.550	0.083	0.083	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.010	0.011	9.340	0.378	0.378	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.049	0.017	2.561	-5.382	-8.759	7.428	-1.579	-2.472	0.012
48	A	48	LEU	0	0.028	0.020	6.593	-0.805	-0.805	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.025	-0.012	5.245	-1.073	-1.073	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.004	2.752	-1.731	-1.046	0.251	-0.160	-0.776	0.000
51	A	51	THR	0	-0.019	-0.031	6.494	-0.739	-0.739	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.032	-0.027	9.900	-0.351	-0.351	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.022	0.001	8.308	-0.178	-0.178	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.050	0.013	10.171	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.033	-0.021	11.870	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.027	-0.027	13.259	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.016	-0.002	11.932	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.817	0.900	15.812	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.795	-0.901	17.386	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.072	-0.022	18.537	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.047	-0.028	18.174	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.878	-0.911	21.323	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.020	0.005	21.577	0.008	0.008	0.000	0.000	0.000	0.000
64	A	73	HIS	0	-0.007	-0.021	17.640	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.002	0.000	18.075	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.813	-0.898	19.039	-0.427	-0.427	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.001	0.000	13.914	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	77	ILE	0	0.024	0.012	14.210	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.012	0.014	14.302	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	79	GLN	0	-0.018	-0.002	14.718	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.013	-0.010	9.762	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.029	-0.026	10.694	-0.358	-0.358	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.031	-0.004	12.274	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.039	-0.020	10.806	0.039	0.039	0.000	0.000	0.000	0.000
75	A	84	ASN	0	-0.024	-0.010	9.213	-0.258	-0.258	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.038	0.000	6.155	-0.762	-0.762	0.000	0.000	0.000	0.000
77	A	86	THR	0	0.040	-0.002	2.791	1.106	2.105	0.078	-0.457	-0.620	0.000
78	A	87	ALA	0	0.084	0.028	5.529	0.273	0.273	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.871	-0.916	4.926	-1.152	-1.152	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.771	-0.869	1.845	-23.129	-24.313	13.699	-6.584	-5.930	-0.079
81	A	90	GLN	0	-0.032	-0.016	4.817	1.173	1.239	-0.001	-0.007	-0.058	0.000
82	A	91	THR	0	-0.023	-0.022	7.971	0.533	0.533	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.017	-0.008	4.881	0.410	0.410	0.000	0.000	0.000	0.000
84	A	93	ILE	0	0.001	-0.010	6.792	0.436	0.436	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.007	-0.008	9.073	0.240	0.240	0.000	0.000	0.000	0.000
86	A	95	ALA	0	-0.021	0.002	9.370	0.125	0.125	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.003	0.011	8.227	0.121	0.121	0.000	0.000	0.000	0.000
88	A	97	ILE	0	0.002	-0.003	11.920	0.019	0.019	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.841	-0.904	14.557	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	99	HIS	0	-0.082	-0.050	14.216	0.005	0.005	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.010	0.033	15.728	0.038	0.038	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.005	0.015	17.512	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	PHE	0	0.080	0.022	20.942	0.007	0.007	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.015	0.015	24.002	0.002	0.002	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.805	0.896	18.976	0.014	0.014	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.011	0.020	23.705	0.004	0.004	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.011	0.003	24.788	0.003	0.003	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.073	-0.040	24.769	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.024	0.024	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	109	PRO	0	-0.016	-0.013	22.309	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	110	GLN	0	0.014	0.000	17.734	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.946	0.974	15.259	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.017	-0.003	12.603	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	113	SER	0	0.043	0.018	7.657	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.028	0.044	9.680	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	115	GLU	-1	-0.786	-0.920	6.505	3.278	3.278	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.008	-0.019	9.925	-0.295	-0.295	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.052	-0.032	11.578	-0.185	-0.185	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.034	0.022	12.854	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	119	VAL	0	-0.008	-0.013	12.011	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.007	0.006	14.762	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.718	-0.818	17.280	0.437	0.437	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.027	-0.016	17.472	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.921	-0.973	18.967	0.069	0.069	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.886	0.941	20.797	-0.278	-0.278	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.018	0.005	21.384	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.801	-0.848	23.594	0.073	0.073	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.014	0.012	25.358	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	128	ILE	0	0.032	0.005	27.178	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.033	0.011	29.619	0.003	0.003	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.017	0.003	32.341	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	131	ILE	0	-0.014	-0.008	28.742	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.034	0.025	30.419	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.010	0.004	31.177	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.017	-0.005	33.937	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.824	0.886	25.460	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.012	0.007	32.416	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.001	-0.003	33.979	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.089	-0.036	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	139	TYR	0	0.001	0.007	32.226	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	140	SER	0	-0.024	-0.046	34.628	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	141	GLY	0	-0.014	-0.008	37.607	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	142	HIS	0	-0.044	-0.023	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.037	-0.016	36.014	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.005	0.009	38.237	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.889	-0.907	36.997	0.013	0.013	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.868	0.915	40.797	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.060	0.020	41.681	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.010	-0.010	41.969	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.763	-0.880	44.392	0.012	0.012	0.000	0.000	0.000	0.000
141	A	150	PRO	0	-0.002	0.018	46.330	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.035	-0.011	48.715	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.070	-0.038	42.668	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.050	0.034	43.565	0.003	0.003	0.000	0.000	0.000	0.000
145	A	154	PRO	0	-0.027	-0.013	39.200	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.782	0.852	36.247	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.914	-0.953	36.661	0.086	0.086	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.068	-0.036	35.315	0.011	0.011	0.000	0.000	0.000	0.000
149	A	158	MET	0	-0.017	0.014	32.974	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.057	0.021	32.035	0.004	0.004	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.927	0.953	23.800	0.011	0.011	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.981	-0.985	29.614	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.034	0.008	32.400	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	TYR	0	0.033	-0.011	28.796	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.926	0.966	27.684	0.045	0.045	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.035	-0.007	31.376	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.015	0.027	34.779	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	PRO	0	0.021	0.015	36.534	0.006	0.006	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.004	-0.003	37.982	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.051	-0.041	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.055	0.030	37.520	0.005	0.005	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.014	-0.014	37.465	0.008	0.008	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.049	-0.012	38.455	0.007	0.007	0.000	0.000	0.000	0.000
164	A	173	HIS	0	0.052	0.029	30.665	0.014	0.014	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.007	0.003	33.574	0.011	0.011	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.058	0.040	34.381	0.009	0.009	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.772	-0.872	34.227	0.051	0.051	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.920	0.960	25.762	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.004	-0.005	30.013	0.017	0.017	0.000	0.000	0.000	0.000
170	A	179	PHE	0	0.009	-0.014	30.492	0.015	0.015	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.857	0.937	29.885	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.047	-0.021	25.604	0.017	0.017	0.000	0.000	0.000	0.000
173	A	182	ALA	0	0.057	0.019	25.918	0.025	0.025	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.035	-0.013	26.939	0.022	0.022	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.051	-0.028	23.767	0.007	0.007	0.000	0.000	0.000	0.000
176	A	185	MET	0	-0.076	-0.006	21.798	0.008	0.008	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.063	-0.056	18.019	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.029	-0.033	18.414	0.032	0.032	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.824	-0.905	19.867	0.386	0.386	0.000	0.000	0.000	0.000
180	A	189	THR	0	-0.061	-0.060	21.314	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.013	-0.006	20.974	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.872	0.924	22.054	-0.501	-0.501	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.007	0.006	25.835	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.057	-0.029	24.468	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.019	-0.007	26.276	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.019	0.037	28.160	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.011	0.000	31.470	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.886	0.935	27.089	-0.203	-0.203	0.000	0.000	0.000	0.000
189	A	198	THR	0	0.028	-0.006	30.953	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.003	0.015	33.195	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	200	VAL	0	0.051	0.023	35.374	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	MET	0	-0.111	-0.019	31.852	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	202	HIS	0	0.027	0.014	35.796	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.910	-0.957	39.209	0.101	0.101	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.004	-0.003	38.832	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.003	-0.004	38.711	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.866	-0.943	41.661	0.075	0.075	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.070	-0.040	44.557	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	PHE	0	0.023	0.016	43.980	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.829	0.902	43.437	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.015	0.013	47.554	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.886	-0.947	48.256	0.043	0.043	0.000	0.000	0.000	0.000
203	A	212	TRP	0	-0.008	-0.013	47.517	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.082	-0.059	51.006	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.075	-0.026	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-1.002	-0.982	54.033	0.021	0.021	0.000	0.000	0.000	0.000

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