FMO DATABASE

FMODB ID: N2N1Q

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2655332.484719
FMO2-HF: Nuclear repulsion	2568008.77747
FMO2-HF: Total energy	-87323.707249
FMO2-MP2: Total energy	-87581.258217

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.
-9.544	-5.75	7.22	-4.006	-7.008	-0.013

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 : 0.019 / q_NPA : 0.021

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	0.058	0.031	2.618	-6.617	-2.342	1.389	-2.616	-3.048	-0.017
4	A	4	LYS	1	0.845	0.915	2.742	0.384	1.288	0.202	-0.172	-0.934	0.001
5	A	5	ILE	0	-0.008	-0.014	5.259	0.395	0.449	-0.001	-0.001	-0.052	0.000
6	A	6	ALA	0	0.041	0.037	9.035	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.031	-0.025	11.824	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.016	0.005	15.423	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.814	-0.938	18.236	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.851	-0.921	21.673	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.828	-0.905	24.669	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.987	0.967	23.321	0.134	0.134	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.072	-0.032	23.601	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.013	0.006	21.370	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.008	0.022	18.359	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.898	0.984	18.935	0.253	0.253	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.896	0.944	20.200	0.215	0.215	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.003	16.584	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.005	-0.023	15.482	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.900	-0.967	15.663	-0.466	-0.466	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.806	0.903	17.729	0.445	0.445	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.069	0.014	13.026	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.002	0.007	12.193	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.104	-0.038	12.284	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.017	9.969	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.002	-0.004	7.412	-0.711	-0.711	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.847	0.911	5.875	1.810	1.810	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.015	0.011	7.978	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.826	0.913	9.306	0.623	0.623	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.015	-0.013	12.212	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.018	0.010	12.503	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.016	-0.012	18.136	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.002	0.001	21.072	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.039	-0.001	20.175	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.963	-0.991	19.731	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.925	-0.956	18.662	-0.143	-0.143	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.043	-0.034	12.571	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.055	-0.033	15.177	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.044	-0.017	17.282	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	ASH	0	-0.068	-0.040	10.975	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.875	-0.931	12.039	0.194	0.194	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.908	-0.908	6.963	-0.518	-0.518	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.003	-0.001	6.153	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.008	-0.025	5.587	-0.257	-0.257	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.061	0.032	2.275	-4.126	-5.565	5.630	-1.217	-2.974	0.003
46	A	46	VAL	0	-0.010	-0.008	7.573	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.008	0.010	10.558	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.034	-0.022	13.210	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.030	0.020	16.103	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.780	-0.866	19.007	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.006	-0.012	22.625	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.062	-0.025	25.249	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.004	0.007	21.302	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.025	-0.021	25.371	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.759	-0.876	24.316	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.003	0.010	23.713	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.023	0.020	25.912	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.059	-0.009	22.609	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.034	-0.034	22.209	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.898	-0.955	23.621	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.021	0.019	18.165	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.065	-0.028	18.837	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.871	0.930	19.237	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.014	0.007	19.454	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.037	-0.007	13.872	0.033	0.033	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.817	0.888	15.624	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.862	-0.910	17.980	0.096	0.096	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.072	-0.035	15.373	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.888	0.951	10.402	-0.307	-0.307	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.056	0.038	13.549	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.933	-0.971	9.880	0.560	0.560	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.089	-0.042	10.595	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.002	0.009	10.383	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.019	0.003	13.364	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.060	-0.021	15.921	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.017	0.007	18.269	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	-0.019	20.153	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.072	0.029	23.116	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.035	0.012	26.782	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.030	-0.003	30.270	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.006	-0.014	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.841	-0.885	31.508	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.755	-0.880	33.130	-0.084	-0.084	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.888	-0.916	33.597	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.027	-0.045	30.557	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.028	-0.014	28.497	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.060	-0.029	28.789	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.943	0.975	29.369	0.071	0.071	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.002	-0.001	25.636	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.064	-0.055	24.940	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.960	-0.979	26.001	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.025	-0.003	23.752	0.012	0.012	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.016	0.016	22.067	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.005	-0.002	20.128	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.781	-0.874	16.828	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.754	-0.873	19.492	-0.298	-0.298	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.042	-0.037	21.058	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.007	-0.015	21.202	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.001	0.016	24.084	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.796	0.913	24.776	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.014	-0.001	28.122	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.024	-0.001	21.649	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.022	0.014	25.236	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.060	0.008	20.910	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.828	-0.903	20.528	-0.516	-0.516	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.014	21.036	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.029	0.018	17.494	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	-0.001	15.164	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.022	-0.012	16.332	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.873	0.926	17.904	0.266	0.266	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.052	0.032	12.190	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.850	0.909	13.127	0.880	0.880	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.753	0.874	14.203	0.287	0.287	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.015	0.015	12.863	0.036	0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.011	7.921	0.084	0.084	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.874	-0.928	10.595	-1.165	-1.165	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.860	0.924	12.605	0.582	0.582	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.916	-0.935	11.290	-0.217	-0.217	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.745	0.861	14.804	0.330	0.330	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.847	0.908	17.169	0.050	0.050	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.014	-0.002	19.418	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.040	0.001	22.073	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.032	-0.038	21.649	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.769	-0.867	24.932	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.011	-0.006	25.468	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.039	0.026	29.121	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.828	-0.904	31.406	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.020	0.011	32.283	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.836	0.910	29.352	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.010	-0.014	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.704	-0.828	27.124	-0.155	-0.155	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.047	-0.045	24.595	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.086	-0.057	23.360	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.015	0.010	26.155	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.105	-0.043	28.190	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.002	0.002	30.923	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.006	0.002	31.530	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.005	-0.007	31.230	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.004	-0.005	34.603	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.841	0.903	36.470	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.035	0.026	35.720	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.928	0.975	36.753	0.037	0.037	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.863	0.913	34.680	0.092	0.092	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.025	-0.005	37.148	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.015	-0.015	38.744	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.013	-0.008	35.660	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.025	0.001	38.166	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	LYS	1	1.007	1.006	33.983	0.136	0.136	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.819	0.912	35.315	0.104	0.104	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.782	-0.913	35.673	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.014	0.018	29.702	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.836	-0.924	31.145	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.011	-0.003	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.005	-0.002	31.524	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.017	0.015	25.583	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.019	0.012	25.650	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.032	-0.030	26.944	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.000	-0.001	27.242	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.784	-0.873	22.846	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.091	-0.031	22.476	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.044	0.025	24.718	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.042	-0.020	24.909	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.906	0.948	20.985	0.087	0.087	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.037	-0.020	27.443	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.013	0.013	28.592	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.052	0.013	31.105	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.842	0.871	34.074	0.027	0.027	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.933	-0.965	35.018	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.996	1.005	27.728	0.120	0.120	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.019	-0.007	32.011	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.057	-0.031	34.050	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.915	-0.946	33.268	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.084	-0.041	29.184	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.043	-0.029	29.366	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.003	-0.014	34.385	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.911	-0.937	36.193	-0.124	-0.124	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.913	-0.937	38.061	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.003	-0.016	40.960	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.006	-0.003	40.954	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.024	-0.010	43.318	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.122	0.032	42.111	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.982	0.997	42.562	0.039	0.039	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.021	-0.008	41.876	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.061	0.037	37.814	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.794	-0.859	40.383	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.080	-0.043	42.569	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.016	0.013	37.859	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.025	0.017	36.078	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.924	0.967	39.649	0.032	0.032	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.849	0.912	41.875	0.059	0.059	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.037	0.026	35.606	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.848	0.892	38.715	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.907	0.946	40.502	0.034	0.034	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.014	0.008	39.800	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.001	0.002	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.795	-0.897	37.901	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.868	-0.938	40.655	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.773	-0.870	43.405	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.026	-0.002	43.281	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.124	-0.073	44.367	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.848	0.910	43.143	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.034	-0.010	38.659	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.855	0.921	34.483	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.048	-0.039	31.979	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.024	0.033	33.423	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.902	0.970	34.979	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.026	0.004	36.152	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.002	0.001	34.086	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.048	0.007	33.514	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.014	0.018	39.945	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.003	-0.001	36.763	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.014	0.005	35.279	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.086	-0.044	34.376	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.014	0.019	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.017	0.021	28.455	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.035	-0.022	29.340	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.073	0.033	28.348	-0.004	-0.004	0.000	0.000	0.000	0.000

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