FMO DATABASE

FMODB ID: J2Q39

Calculation Name: 1P2F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P2F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXY0

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2659854.683406
FMO2-HF: Nuclear repulsion	2572530.490353
FMO2-HF: Total energy	-87324.193053
FMO2-MP2: Total energy	-87581.743903

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.
-9.785	-6.079	6.954	-3.913	-6.748	-0.016

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 : 0.016 / q_NPA : 0.018

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	TRP	0	0.055	0.030	2.547	-6.916	-2.812	1.908	-2.702	-3.310	-0.019
4	A	4	LYS	1	0.803	0.896	3.109	0.385	1.103	0.061	-0.125	-0.655	0.001
5	A	5	ILE	0	-0.014	-0.007	5.567	0.400	0.400	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.045	0.036	9.371	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.032	-0.028	12.044	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.025	0.021	15.658	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.771	-0.898	18.668	-0.202	-0.202	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.829	-0.911	22.085	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.837	-0.915	24.990	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.983	0.970	23.243	0.131	0.131	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.066	-0.028	23.537	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.006	0.003	21.644	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.015	0.025	18.508	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.831	0.919	18.902	0.272	0.272	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.889	0.940	20.040	0.209	0.209	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	0.005	16.323	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.029	-0.003	15.282	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.865	-0.915	15.706	-0.468	-0.468	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.784	0.904	17.903	0.481	0.481	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.049	0.006	13.147	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.015	-0.021	11.941	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.091	-0.039	11.909	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.005	9.670	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	-0.007	7.235	-0.792	-0.792	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.847	0.899	5.645	1.974	1.974	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.019	0.016	7.850	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.819	0.905	9.243	0.593	0.593	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.036	-0.025	12.284	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.007	0.011	12.602	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.018	18.299	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.012	0.004	21.317	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.022	-0.014	20.565	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.948	-0.984	20.068	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.891	-0.946	19.041	-0.142	-0.142	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.024	-0.023	12.855	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.035	-0.022	15.457	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.045	-0.021	17.536	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	ASH	0	-0.087	-0.064	10.952	0.030	0.030	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.874	-0.936	12.433	0.203	0.203	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.840	-0.844	7.305	-0.452	-0.452	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.007	0.005	5.743	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.008	-0.029	5.801	-0.349	-0.349	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.065	0.031	2.313	-4.062	-5.178	4.985	-1.086	-2.783	0.002
46	A	46	VAL	0	-0.008	-0.006	7.687	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.019	0.014	10.780	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.012	-0.011	13.567	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.024	0.009	16.330	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.797	-0.874	19.159	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.002	-0.008	22.869	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.076	-0.033	25.574	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.015	0.012	21.667	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.032	-0.025	25.765	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.767	-0.874	24.653	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.001	0.005	24.171	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.014	0.015	26.270	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.064	0.015	22.830	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.034	-0.034	22.460	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.853	-0.926	23.713	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.015	0.020	18.405	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.070	-0.032	18.925	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.811	0.894	19.342	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.006	0.000	19.836	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.028	0.000	14.162	0.033	0.033	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.794	0.881	15.536	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.867	-0.915	18.355	0.109	0.109	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.073	-0.040	15.883	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.797	0.895	10.529	-0.292	-0.292	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.034	0.026	13.821	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.887	-0.952	9.921	0.521	0.521	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.048	-0.015	10.504	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.005	0.011	10.619	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.009	-0.006	13.560	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.063	-0.030	16.088	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.037	0.020	18.485	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.020	20.413	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.054	0.012	23.226	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.025	0.011	26.977	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.037	-0.004	30.286	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.020	0.000	30.111	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.818	-0.870	31.547	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.757	-0.875	33.195	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.859	-0.906	33.809	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.048	-0.061	30.896	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.003	28.715	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.072	-0.027	29.006	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.939	29.514	0.067	0.067	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.005	0.005	25.816	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.064	-0.051	25.017	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.929	-0.969	26.137	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.020	0.002	23.669	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.010	0.013	22.322	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.002	-0.004	20.370	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.771	-0.866	16.874	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.755	-0.863	19.370	-0.283	-0.283	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.027	-0.030	21.025	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.032	-0.029	21.429	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.025	0.029	24.286	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.754	0.872	24.820	0.172	0.172	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.010	-0.005	27.993	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.038	0.004	21.779	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.037	0.014	25.328	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.047	0.008	21.044	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.802	-0.889	20.554	-0.515	-0.515	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.022	21.016	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.035	0.023	17.667	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.000	15.203	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.023	-0.015	16.395	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.872	0.938	18.028	0.259	0.259	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.057	0.028	12.242	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.835	0.904	12.997	0.917	0.917	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.701	0.836	14.301	0.268	0.268	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.045	0.024	12.704	0.041	0.041	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	-0.006	7.804	0.061	0.061	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.862	-0.923	10.067	-1.339	-1.339	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.839	0.911	12.459	0.614	0.614	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.920	-0.929	11.262	-0.123	-0.123	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.764	0.874	14.585	0.320	0.320	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.832	0.904	17.054	0.031	0.031	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.004	0.004	19.428	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	-0.001	22.328	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.029	-0.046	21.237	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.774	-0.878	24.866	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.027	0.000	25.566	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.034	0.037	29.267	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.831	-0.905	31.499	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.015	0.003	32.368	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.835	0.906	29.392	0.022	0.022	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.011	-0.016	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.697	-0.821	26.958	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.042	-0.024	24.410	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.078	-0.066	23.250	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.013	0.011	26.086	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.103	-0.032	27.754	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.015	0.008	30.780	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.021	-0.012	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.014	0.001	31.064	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.009	-0.002	34.390	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.784	0.872	36.621	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.046	0.038	36.107	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.905	0.952	37.130	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.857	0.902	34.703	0.086	0.086	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.028	-0.008	36.749	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.005	-0.007	38.441	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.014	-0.005	35.379	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.019	0.001	38.197	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.980	0.997	33.880	0.135	0.135	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.824	0.908	35.229	0.101	0.101	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.784	-0.910	35.683	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.016	0.014	29.555	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.838	-0.924	31.185	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.007	0.002	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.002	0.002	31.564	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.016	0.017	25.517	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.023	0.008	25.318	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.017	-0.014	26.957	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.011	-0.003	27.296	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.771	-0.856	22.767	-0.180	-0.180	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.081	-0.047	22.645	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.020	0.018	24.950	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.027	-0.010	24.854	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.877	0.937	21.174	0.078	0.078	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.036	-0.015	27.147	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.009	0.008	28.471	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.001	-0.024	31.008	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.791	0.834	34.110	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.838	-0.911	34.411	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.915	0.966	28.311	0.109	0.109	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.012	-0.005	31.865	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.044	-0.026	33.980	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.858	-0.924	31.998	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.074	-0.043	28.730	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.032	-0.013	29.214	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.016	-0.017	34.259	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.908	-0.936	36.008	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.900	-0.932	37.889	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.015	-0.028	40.990	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.006	0.005	40.909	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.026	-0.013	43.217	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.092	0.019	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.986	0.997	42.171	0.035	0.035	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.015	0.009	41.679	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.069	0.047	37.467	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.773	-0.842	39.958	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.081	-0.051	41.976	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.011	0.010	37.721	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.015	0.015	35.877	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.923	0.961	39.321	0.028	0.028	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.826	0.903	41.539	0.057	0.057	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.052	0.028	35.363	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.844	0.898	38.462	0.020	0.020	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.919	0.944	40.341	0.030	0.030	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.011	0.015	39.762	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.004	-0.005	34.947	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.816	-0.895	37.741	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.826	-0.905	40.460	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.772	-0.870	43.014	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.044	-0.025	42.884	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.081	-0.036	43.938	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.820	0.894	43.238	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.024	0.000	38.727	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.899	0.955	34.134	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.031	-0.047	32.067	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.011	0.013	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.889	0.947	34.657	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.026	0.003	35.906	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.015	-0.004	33.780	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.043	0.002	33.205	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.023	0.030	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.031	0.013	36.590	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.028	0.015	35.253	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.103	-0.056	34.295	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.026	0.028	29.701	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.020	0.023	28.550	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.036	-0.027	29.520	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.054	0.042	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000

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