FMO DATABASE

FMODB ID: VQ8G1

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	OptH
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	-2344792.42306
FMO2-HF: Nuclear repulsion	2264228.196444
FMO2-HF: Total energy	-80564.226616
FMO2-MP2: Total energy	-80801.621638

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.
-21.186	-12.424	3.281	-5.419	-6.622	-0.045

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 : -0.022 / q_NPA : -0.013

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	0.002	-0.004	3.860	0.818	2.840	-0.014	-1.004	-1.004	0.005
4	A	4	GLU	-1	-0.893	-0.961	6.500	0.172	0.172	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.017	0.000	9.311	0.238	0.238	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.025	0.006	6.479	-0.694	-0.694	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.031	0.032	9.352	0.256	0.256	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.014	-0.022	10.783	0.101	0.101	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.012	0.007	13.014	0.118	0.118	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.014	-0.015	9.306	0.115	0.115	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.083	-0.054	13.702	0.136	0.136	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.003	0.006	16.251	0.066	0.066	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.014	0.008	16.700	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.061	0.027	17.523	0.047	0.047	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.027	-0.021	19.318	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.100	-0.048	21.698	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.852	0.932	20.949	0.331	0.331	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.034	0.026	21.189	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.077	-0.020	24.860	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.024	-0.030	27.589	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.803	-0.891	28.102	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.042	-0.030	29.998	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.050	0.037	30.300	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.017	30.688	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.080	-0.029	25.580	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.120	0.066	25.996	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.953	0.959	24.284	0.179	0.179	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.871	-0.940	23.963	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.752	0.899	22.713	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.066	0.040	19.485	0.029	0.029	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.008	-0.006	19.997	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.822	0.893	20.849	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.069	0.033	17.882	0.044	0.044	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.007	0.008	15.665	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.902	0.950	16.792	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.005	-0.002	19.002	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.069	0.038	14.528	0.057	0.057	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.910	0.949	12.893	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.879	0.947	15.324	-0.283	-0.283	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.034	0.009	17.132	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.003	-0.004	11.833	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.865	0.927	13.114	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.888	-0.939	14.810	0.570	0.570	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.897	-0.950	14.193	0.836	0.836	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.049	0.000	12.475	0.077	0.077	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.009	0.012	9.425	0.363	0.363	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.049	0.017	2.748	-1.808	-0.953	0.119	-0.272	-0.703	0.001
48	A	48	LEU	0	0.043	0.027	6.632	-0.527	-0.527	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.004	-0.024	4.639	-0.922	-0.918	-0.001	-0.004	0.001	0.000
50	A	50	LEU	0	0.057	0.048	4.750	-1.174	-0.932	-0.001	-0.025	-0.216	0.000
51	A	51	THR	0	0.005	-0.017	6.598	-0.588	-0.588	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.059	-0.041	9.840	-0.273	-0.273	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.003	0.019	8.593	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.025	0.008	10.424	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.034	-0.041	12.122	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.071	-0.029	13.077	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.065	0.006	12.125	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.872	0.942	15.960	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.859	-0.941	17.790	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.080	-0.027	18.409	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.057	-0.041	18.811	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.891	-0.929	21.674	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.035	0.029	21.695	0.006	0.006	0.000	0.000	0.000	0.000
64	A	73	HIS	0	-0.020	-0.029	18.534	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.011	-0.008	19.197	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.867	-0.942	20.015	-0.413	-0.413	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.030	0.024	13.939	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	77	ILE	0	0.013	0.019	15.135	-0.130	-0.130	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.004	-0.011	15.116	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	79	GLN	0	-0.042	-0.016	15.215	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.026	-0.010	10.037	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	81	ASN	0	0.066	0.033	11.263	-0.377	-0.377	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.076	-0.008	12.576	-0.139	-0.139	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.056	-0.047	11.475	0.016	0.016	0.000	0.000	0.000	0.000
75	A	84	ASN	0	0.007	0.020	8.867	-0.289	-0.289	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.018	0.019	7.140	-0.805	-0.805	0.000	0.000	0.000	0.000
77	A	86	THR	0	0.020	-0.002	3.289	0.291	0.566	0.007	-0.063	-0.218	0.000
78	A	87	ALA	0	0.072	0.038	6.609	0.153	0.153	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.851	-0.915	4.455	-1.285	-1.175	-0.001	-0.004	-0.105	0.000
80	A	89	ASP	-1	-0.803	-0.917	2.499	-19.435	-14.221	3.173	-4.043	-4.343	-0.051
81	A	90	GLN	0	-0.040	-0.039	5.144	0.959	0.999	-0.001	-0.004	-0.034	0.000
82	A	91	THR	0	-0.007	-0.010	8.201	0.498	0.498	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.037	-0.024	5.040	0.407	0.407	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.020	-0.019	7.128	0.443	0.443	0.000	0.000	0.000	0.000
85	A	94	PHE	0	-0.027	-0.029	9.667	0.173	0.173	0.000	0.000	0.000	0.000
86	A	95	ALA	0	0.022	0.024	10.022	0.097	0.097	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.027	0.009	9.564	0.084	0.084	0.000	0.000	0.000	0.000
88	A	97	ILE	0	-0.052	-0.014	12.962	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.770	-0.876	14.997	-0.209	-0.209	0.000	0.000	0.000	0.000
90	A	99	HIS	0	-0.186	-0.108	14.978	0.004	0.004	0.000	0.000	0.000	0.000
91	A	100	MET	0	0.042	0.038	16.750	0.048	0.048	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.007	0.008	18.681	0.003	0.003	0.000	0.000	0.000	0.000
93	A	102	PHE	0	0.076	0.017	22.228	0.016	0.016	0.000	0.000	0.000	0.000
94	A	103	SER	0	0.038	0.031	25.333	0.001	0.001	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.836	0.919	20.390	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.013	0.011	24.384	0.005	0.005	0.000	0.000	0.000	0.000
97	A	106	PHE	0	0.017	0.003	25.561	0.005	0.005	0.000	0.000	0.000	0.000
98	A	107	ASN	0	-0.097	-0.044	25.249	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.043	0.033	26.398	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	PRO	0	-0.034	-0.022	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	GLN	0	0.002	-0.003	18.757	0.007	0.007	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.954	0.968	16.685	-0.428	-0.428	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.028	-0.008	13.856	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.019	0.003	8.480	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.057	0.046	10.213	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	115	GLU	-1	-0.775	-0.922	7.524	2.963	2.963	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.013	-0.024	10.717	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.016	-0.008	12.770	-0.129	-0.129	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.051	0.046	13.542	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	119	VAL	0	0.026	-0.006	12.880	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.021	-0.003	15.851	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.745	-0.852	18.479	0.411	0.411	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.034	-0.027	17.831	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.926	-0.975	19.716	0.048	0.048	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.906	0.954	21.436	-0.233	-0.233	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.032	0.016	21.755	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.812	-0.863	23.879	0.060	0.060	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.047	-0.017	25.752	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	128	ILE	0	0.038	-0.011	28.217	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	129	GLY	0	0.017	0.010	30.179	0.001	0.001	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.024	0.000	32.395	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	131	ILE	0	0.011	-0.009	28.870	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.019	0.011	31.062	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.008	0.008	31.852	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.014	-0.007	34.066	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.805	0.867	26.708	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	136	ALA	0	0.014	0.021	33.055	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.029	0.013	34.783	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.045	-0.013	34.622	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	139	TYR	0	-0.012	-0.004	32.706	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	140	SER	0	0.020	-0.003	35.403	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	141	GLY	0	-0.023	-0.012	38.615	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	142	HIS	0	-0.062	-0.026	35.197	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.026	-0.008	36.544	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.019	0.005	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.918	-0.956	37.749	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.838	0.910	41.651	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.075	0.035	42.635	0.003	0.003	0.000	0.000	0.000	0.000
139	A	148	TYR	0	-0.002	-0.009	43.154	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.769	-0.879	45.763	0.009	0.009	0.000	0.000	0.000	0.000
141	A	150	PRO	0	-0.017	0.006	47.400	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.037	-0.010	49.860	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.033	-0.021	43.837	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.029	0.038	44.873	0.002	0.002	0.000	0.000	0.000	0.000
145	A	154	PRO	0	-0.038	-0.016	40.220	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.820	0.882	37.080	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.914	-0.959	38.035	0.078	0.078	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.061	-0.023	36.283	0.011	0.011	0.000	0.000	0.000	0.000
149	A	158	MET	0	-0.030	0.010	34.024	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.065	0.028	32.957	0.005	0.005	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.948	0.988	24.739	0.009	0.009	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.949	-0.969	30.627	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.050	0.033	33.297	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	TYR	0	-0.001	-0.011	28.661	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	ARG	1	0.929	0.940	27.801	0.043	0.043	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.021	-0.024	31.972	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	GLN	0	0.017	0.023	35.281	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	PRO	0	0.004	0.007	37.337	0.006	0.006	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.003	0.007	38.810	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.024	-0.016	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.073	0.023	38.870	0.005	0.005	0.000	0.000	0.000	0.000
162	A	171	ILE	0	-0.048	-0.033	38.841	0.007	0.007	0.000	0.000	0.000	0.000
163	A	172	ASN	0	-0.039	-0.044	39.795	0.010	0.010	0.000	0.000	0.000	0.000
164	A	173	HIS	0	0.061	0.043	31.865	0.007	0.007	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.003	-0.022	34.801	0.009	0.009	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.019	0.015	35.630	0.008	0.008	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.791	-0.884	34.840	0.049	0.049	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.890	0.948	26.956	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	178	LEU	0	0.001	-0.002	30.995	0.016	0.016	0.000	0.000	0.000	0.000
170	A	179	PHE	0	0.009	-0.006	32.017	0.012	0.012	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.876	0.937	30.570	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.038	-0.011	26.775	0.018	0.018	0.000	0.000	0.000	0.000
173	A	182	ALA	0	0.027	0.008	27.340	0.021	0.021	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.006	0.000	27.811	0.019	0.019	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.070	-0.044	24.782	0.012	0.012	0.000	0.000	0.000	0.000
176	A	185	MET	0	-0.092	-0.016	22.774	0.021	0.021	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.028	-0.024	18.909	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	187	THR	0	-0.072	-0.052	18.662	0.040	0.040	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.899	-0.957	20.248	0.332	0.332	0.000	0.000	0.000	0.000
180	A	189	THR	0	0.025	-0.001	21.217	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.013	-0.011	21.510	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.938	0.978	23.452	-0.388	-0.388	0.000	0.000	0.000	0.000
183	A	192	ALA	0	0.012	0.020	26.128	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.068	-0.035	24.298	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	194	ALA	0	-0.013	-0.027	27.253	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.043	0.034	28.960	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	196	HIS	0	0.044	0.017	32.128	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.856	0.931	26.011	-0.180	-0.180	0.000	0.000	0.000	0.000
189	A	198	THR	0	0.040	0.013	31.534	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.035	0.029	33.981	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	200	VAL	0	0.017	0.003	35.522	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	201	MET	0	-0.094	0.003	32.926	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	202	HIS	0	0.024	0.011	36.777	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.910	-0.938	39.974	0.086	0.086	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.044	-0.031	39.825	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.015	-0.022	40.129	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.927	-0.960	42.879	0.070	0.070	0.000	0.000	0.000	0.000
198	A	207	GLN	0	0.013	-0.010	45.487	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	208	PHE	0	0.036	0.041	44.851	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.935	0.960	44.613	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.024	-0.001	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.926	-0.992	48.754	0.033	0.033	0.000	0.000	0.000	0.000
203	A	212	TRP	0	-0.084	-0.037	48.772	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.012	-0.006	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.101	-0.031	54.773	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-1.013	-0.999	54.673	0.020	0.020	0.000	0.000	0.000	0.000

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