FMO DATABASE

FMODB ID: 1N2LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2343609.664899
FMO2-HF: Nuclear repulsion	2263043.66874
FMO2-HF: Total energy	-80565.996159
FMO2-MP2: Total energy	-80803.163335

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.
-29.261	-29.268	18.625	-8.704	-9.911	-0.061

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 : -0.041 / 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	0.018	-0.016	3.858	1.076	2.989	-0.015	-0.926	-0.970	0.005
4	A	4	GLU	-1	-0.799	-0.905	6.602	0.308	0.308	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.000	-0.004	9.382	0.177	0.177	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.056	0.055	6.478	-0.481	-0.481	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.017	0.038	9.374	0.238	0.238	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.017	-0.014	10.782	0.111	0.111	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.001	0.011	13.051	0.118	0.118	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.019	-0.020	9.631	0.108	0.108	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.077	-0.047	13.689	0.135	0.135	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.003	0.004	16.139	0.068	0.068	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.025	0.020	16.733	0.064	0.064	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.074	0.036	17.426	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.000	19.280	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.090	-0.059	21.665	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.828	0.905	21.133	0.359	0.359	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.025	0.019	21.277	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.081	-0.019	24.806	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.023	-0.029	27.523	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.786	-0.874	27.872	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.037	-0.018	29.919	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.048	0.014	30.087	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.040	0.022	30.513	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.111	-0.057	25.478	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.121	0.064	25.873	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.878	0.919	24.128	0.205	0.205	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.892	-0.949	23.989	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.762	0.890	22.568	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.055	0.036	19.160	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.006	-0.007	20.155	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.804	0.880	21.307	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.066	0.031	18.083	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.008	0.006	16.242	0.076	0.076	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.927	0.963	17.300	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.004	0.001	19.452	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.072	0.036	15.023	0.065	0.065	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.859	0.924	12.847	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.774	0.882	15.725	-0.366	-0.366	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.031	0.007	17.249	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.010	0.001	12.173	0.063	0.063	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.883	0.938	13.180	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.807	-0.883	15.049	0.596	0.596	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.889	-0.954	14.116	0.868	0.868	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.041	0.004	12.394	0.075	0.075	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.008	0.009	9.218	0.427	0.427	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.040	0.013	2.616	-5.823	-8.848	6.888	-1.431	-2.432	0.012
48	A	48	LEU	0	0.033	0.015	6.645	-0.746	-0.746	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.015	-0.023	5.159	-0.950	-0.950	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.033	0.021	3.204	-1.456	-0.943	0.043	-0.094	-0.462	0.000
51	A	51	THR	0	-0.006	-0.009	6.470	-0.646	-0.646	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.038	-0.032	10.127	-0.305	-0.305	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.015	0.013	8.383	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.029	0.004	10.218	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.040	-0.034	11.970	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.064	-0.032	13.105	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.057	-0.002	12.100	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.806	0.903	15.910	0.049	0.049	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.822	-0.916	17.636	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.062	-0.023	18.488	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.056	-0.032	18.606	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.854	-0.902	21.629	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.027	0.021	21.830	0.008	0.008	0.000	0.000	0.000	0.000
64	A	73	HIS	0	-0.031	-0.039	18.248	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.017	-0.012	18.835	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.830	-0.910	19.457	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.035	0.022	14.218	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	77	ILE	0	0.029	0.027	14.533	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.014	0.006	14.617	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	79	GLN	0	-0.032	-0.005	14.914	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.012	-0.017	10.224	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	81	ASN	0	0.031	0.006	10.849	-0.348	-0.348	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.057	0.001	12.346	-0.132	-0.132	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.055	-0.051	11.160	0.035	0.035	0.000	0.000	0.000	0.000
75	A	84	ASN	0	-0.005	0.000	9.066	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.027	0.008	6.689	-0.761	-0.761	0.000	0.000	0.000	0.000
77	A	86	THR	0	0.040	0.000	2.919	-0.207	0.175	0.047	-0.121	-0.308	0.000
78	A	87	ALA	0	0.078	0.053	6.354	0.018	0.018	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.867	-0.910	5.104	-1.172	-1.172	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.752	-0.890	1.864	-23.565	-23.407	11.663	-6.128	-5.692	-0.078
81	A	90	GLN	0	-0.048	-0.034	4.994	1.063	1.115	-0.001	-0.004	-0.047	0.000
82	A	91	THR	0	-0.039	-0.042	8.401	0.523	0.523	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.036	-0.019	4.961	0.420	0.420	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.023	-0.019	6.898	0.494	0.494	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.016	-0.025	9.263	0.235	0.235	0.000	0.000	0.000	0.000
86	A	95	ALA	0	0.002	0.017	9.608	0.127	0.127	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.010	0.013	8.612	0.118	0.118	0.000	0.000	0.000	0.000
88	A	97	ILE	0	-0.024	-0.010	12.394	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.803	-0.877	14.586	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	99	HIS	0	-0.097	-0.046	14.545	0.012	0.012	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.048	0.035	16.116	0.052	0.052	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.006	0.014	18.080	0.013	0.013	0.000	0.000	0.000	0.000
93	A	102	PHE	0	0.080	0.025	21.623	0.015	0.015	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.005	0.008	24.691	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.806	0.898	19.489	0.078	0.078	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.033	0.034	23.909	0.007	0.007	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.018	-0.003	25.015	0.006	0.006	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.118	-0.058	24.954	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.045	0.034	25.972	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	PRO	0	-0.029	-0.022	22.611	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	110	GLN	0	0.010	0.002	18.234	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.934	0.960	15.670	-0.419	-0.419	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.020	-0.009	13.247	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.004	0.005	8.259	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.061	0.044	9.451	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	115	GLU	-1	-0.810	-0.921	6.545	2.974	2.974	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.023	-0.019	10.069	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.042	-0.016	11.988	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.060	0.045	13.217	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	119	VAL	0	0.020	-0.005	12.525	-0.118	-0.118	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.018	0.003	15.143	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.727	-0.823	17.659	0.399	0.399	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.035	-0.024	17.816	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.926	-0.981	19.114	0.035	0.035	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.882	0.938	20.913	-0.230	-0.230	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.030	0.016	21.767	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.818	-0.847	23.985	0.053	0.053	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.031	-0.008	25.761	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	128	ILE	0	0.038	-0.005	27.636	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.021	0.008	30.069	0.002	0.002	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.011	-0.004	32.393	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	131	ILE	0	0.007	-0.016	29.179	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.024	0.021	30.871	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.000	0.005	31.687	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.009	-0.005	34.208	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.822	0.890	26.089	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.001	0.012	32.930	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.024	0.015	34.272	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.054	-0.017	34.431	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	139	TYR	0	-0.033	-0.008	32.677	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	140	SER	0	0.003	-0.032	35.231	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	141	GLY	0	-0.036	-0.017	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	142	HIS	0	-0.064	-0.027	34.506	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.035	-0.022	36.555	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.013	0.012	38.921	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.905	-0.923	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.875	0.920	41.086	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.069	0.033	41.939	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.003	-0.005	42.417	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.777	-0.887	45.031	0.006	0.006	0.000	0.000	0.000	0.000
141	A	150	PRO	0	-0.012	0.008	46.706	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.044	-0.015	49.154	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.037	-0.024	43.330	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.026	0.038	44.206	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	PRO	0	-0.020	-0.012	39.386	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.776	0.839	36.557	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.902	-0.952	37.410	0.074	0.074	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.074	-0.030	35.729	0.011	0.011	0.000	0.000	0.000	0.000
149	A	158	MET	0	-0.022	0.008	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.062	0.027	32.526	0.004	0.004	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.989	0.988	24.604	0.037	0.037	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.977	-0.978	30.196	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.036	0.026	32.906	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	TYR	0	0.013	-0.013	28.740	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.936	0.958	27.796	0.062	0.062	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.038	-0.023	31.490	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.027	0.034	34.838	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	PRO	0	0.039	0.021	36.794	0.006	0.006	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.001	0.005	38.165	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.043	-0.024	39.586	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.087	0.029	38.141	0.005	0.005	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.041	-0.029	38.086	0.007	0.007	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.051	-0.031	39.050	0.009	0.009	0.000	0.000	0.000	0.000
164	A	173	HIS	0	0.068	0.038	31.295	0.009	0.009	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.007	-0.012	34.054	0.009	0.009	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.019	0.026	34.850	0.009	0.009	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.768	-0.872	34.319	0.042	0.042	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.917	0.964	26.168	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.004	-0.004	30.407	0.016	0.016	0.000	0.000	0.000	0.000
170	A	179	PHE	0	-0.006	-0.018	31.191	0.013	0.013	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.850	0.932	30.085	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.046	-0.015	25.951	0.017	0.017	0.000	0.000	0.000	0.000
173	A	182	ALA	0	0.052	0.017	26.516	0.021	0.021	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.006	-0.001	27.123	0.021	0.021	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.042	-0.027	23.998	0.011	0.011	0.000	0.000	0.000	0.000
176	A	185	MET	0	-0.118	-0.029	22.289	0.016	0.016	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.026	-0.038	18.361	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.068	-0.052	18.086	0.038	0.038	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.809	-0.907	19.950	0.368	0.368	0.000	0.000	0.000	0.000
180	A	189	THR	0	-0.059	-0.040	21.025	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.000	-0.009	21.203	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.870	0.938	22.597	-0.478	-0.478	0.000	0.000	0.000	0.000
183	A	192	ALA	0	-0.008	0.007	25.838	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.055	-0.029	24.941	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.002	-0.017	26.742	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.040	0.048	28.588	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.039	0.013	31.809	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.878	0.935	26.651	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	198	THR	0	0.024	-0.013	31.158	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.016	0.024	33.444	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	200	VAL	0	0.026	0.008	35.499	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	MET	0	-0.090	-0.002	32.395	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	202	HIS	0	0.029	0.014	35.775	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.917	-0.948	39.300	0.092	0.092	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.032	-0.027	39.252	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.022	-0.023	39.367	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.930	-0.960	42.138	0.070	0.070	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.060	-0.049	44.965	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	PHE	0	0.043	0.039	44.395	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.947	0.959	44.153	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.026	0.005	47.889	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.883	-0.959	48.673	0.036	0.036	0.000	0.000	0.000	0.000
203	A	212	TRP	0	-0.083	-0.041	48.146	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.010	-0.014	51.247	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.103	-0.029	53.964	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-1.004	-0.994	54.348	0.017	0.017	0.000	0.000	0.000	0.000

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