FMO DATABASE

FMODB ID: G6KQ1

Calculation Name: 2QKW-B-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 2QKW

Chain ID: B

ChEMBL ID:

UniProt ID: Q40234

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	292
LigandCharge	TPO=-2,SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4284546.644951
FMO2-HF: Nuclear repulsion	4166918.437379
FMO2-HF: Total energy	-117628.207572
FMO2-MP2: Total energy	-117968.699828

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(B:30:PRO)

Summations of interaction energy for fragment #1(B:30:PRO)

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.
-9.804	-5.617	2.718	-2.286	-4.615	-0.004

Interaction energy analysis for fragmet #1(B:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.019

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	B	32	VAL	0	-0.045	-0.034	3.765	-1.560	0.125	-0.016	-0.777	-0.891	0.003
4	B	33	ASP	-1	-0.917	-0.964	3.138	-5.496	-4.060	0.095	-0.518	-1.013	-0.003
5	B	34	LEU	0	0.007	0.016	4.152	0.139	0.318	-0.001	-0.006	-0.171	0.000
6	B	35	GLU	-1	-0.959	-0.978	4.864	0.237	0.346	-0.001	-0.003	-0.104	0.000
7	B	36	GLU	-1	-0.964	-0.975	8.581	-0.537	-0.537	0.000	0.000	0.000	0.000
8	B	37	ALA	0	-0.070	-0.029	11.062	0.062	0.062	0.000	0.000	0.000	0.000
9	B	38	THR	0	-0.022	-0.043	14.310	0.003	0.003	0.000	0.000	0.000	0.000
10	B	39	ASN	0	-0.036	-0.037	17.448	0.048	0.048	0.000	0.000	0.000	0.000
11	B	40	ASN	0	-0.011	0.017	20.743	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	41	PHE	0	-0.015	-0.002	22.467	0.000	0.000	0.000	0.000	0.000	0.000
13	B	42	ASP	-1	-0.946	-0.974	25.813	-0.042	-0.042	0.000	0.000	0.000	0.000
14	B	43	HIS	0	-0.020	-0.008	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	44	LYS	1	1.007	1.012	27.807	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	45	PHE	0	-0.008	-0.026	28.697	0.008	0.008	0.000	0.000	0.000	0.000
17	B	46	LEU	0	-0.040	-0.034	28.788	0.004	0.004	0.000	0.000	0.000	0.000
18	B	47	ILE	0	-0.054	-0.019	23.815	0.002	0.002	0.000	0.000	0.000	0.000
19	B	48	GLY	0	0.025	0.030	26.513	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	49	HIS	0	0.045	0.014	26.596	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	50	GLY	0	0.018	0.017	24.545	0.013	0.013	0.000	0.000	0.000	0.000
22	B	51	VAL	0	-0.031	-0.018	25.477	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	52	PHE	0	0.065	0.040	22.211	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	53	GLY	0	0.014	0.009	22.032	0.002	0.002	0.000	0.000	0.000	0.000
25	B	54	LYS	1	0.837	0.926	23.508	0.018	0.018	0.000	0.000	0.000	0.000
26	B	55	VAL	0	0.014	-0.005	21.058	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	56	TYR	0	0.016	0.019	22.793	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	57	LYS	1	0.907	0.971	22.807	-0.092	-0.092	0.000	0.000	0.000	0.000
29	B	58	GLY	0	-0.001	-0.004	23.461	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	59	VAL	0	-0.051	-0.018	23.188	0.019	0.019	0.000	0.000	0.000	0.000
31	B	60	LEU	0	0.055	0.034	17.754	-0.019	-0.019	0.000	0.000	0.000	0.000
32	B	61	ARG	1	0.976	0.968	19.619	0.127	0.127	0.000	0.000	0.000	0.000
33	B	62	ASP	-1	-0.878	-0.932	19.453	0.041	0.041	0.000	0.000	0.000	0.000
34	B	63	GLY	0	-0.024	-0.009	22.794	0.016	0.016	0.000	0.000	0.000	0.000
35	B	64	ALA	0	-0.012	-0.004	19.734	0.016	0.016	0.000	0.000	0.000	0.000
36	B	65	LYS	1	0.928	0.958	21.768	-0.113	-0.113	0.000	0.000	0.000	0.000
37	B	66	VAL	0	-0.003	-0.001	17.543	0.029	0.029	0.000	0.000	0.000	0.000
38	B	67	ALA	0	-0.025	-0.031	18.628	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	68	LEU	0	-0.001	0.003	17.959	0.009	0.009	0.000	0.000	0.000	0.000
40	B	69	LYS	1	0.913	0.964	16.523	-0.207	-0.207	0.000	0.000	0.000	0.000
41	B	70	ARG	1	0.903	0.950	18.313	0.047	0.047	0.000	0.000	0.000	0.000
42	B	71	ARG	1	0.935	0.965	16.192	-0.024	-0.024	0.000	0.000	0.000	0.000
43	B	72	THR	0	0.005	0.004	20.716	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	73	PRO	0	-0.092	-0.046	23.220	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	74	GLU	-1	-0.862	-0.933	24.961	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	75	SER	0	0.027	0.027	22.783	0.010	0.010	0.000	0.000	0.000	0.000
47	B	76	SER	0	-0.050	-0.033	23.388	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	77	GLN	0	0.033	0.005	19.068	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	78	GLY	0	0.060	0.042	19.624	0.013	0.013	0.000	0.000	0.000	0.000
50	B	79	ILE	0	-0.023	-0.029	15.980	0.011	0.011	0.000	0.000	0.000	0.000
51	B	80	GLU	-1	-0.863	-0.919	14.970	-0.090	-0.090	0.000	0.000	0.000	0.000
52	B	81	GLU	-1	-0.931	-0.942	14.191	0.048	0.048	0.000	0.000	0.000	0.000
53	B	82	PHE	0	-0.112	-0.070	12.820	0.081	0.081	0.000	0.000	0.000	0.000
54	B	83	GLU	-1	-0.872	-0.938	10.401	-0.431	-0.431	0.000	0.000	0.000	0.000
55	B	84	THR	0	0.054	0.015	9.263	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	85	GLU	-1	-0.934	-0.980	9.543	0.412	0.412	0.000	0.000	0.000	0.000
57	B	86	ILE	0	0.028	0.014	5.873	0.160	0.160	0.000	0.000	0.000	0.000
58	B	87	GLU	-1	-0.927	-0.947	4.551	-0.289	-0.219	-0.001	-0.005	-0.064	0.000
59	B	88	THR	0	-0.054	-0.041	4.646	0.923	1.011	-0.001	-0.005	-0.081	0.000
60	B	89	LEU	0	-0.028	-0.024	7.062	0.555	0.555	0.000	0.000	0.000	0.000
61	B	90	SER	0	0.065	0.018	2.122	-1.558	-1.611	2.637	-0.880	-1.704	-0.004
62	B	91	PHE	0	-0.051	-0.022	3.854	3.746	4.419	0.006	-0.092	-0.587	0.000
63	B	92	CYS	0	-0.026	0.028	5.629	-1.715	-1.715	0.000	0.000	0.000	0.000
64	B	93	ARG	1	0.900	0.931	7.498	-1.462	-1.462	0.000	0.000	0.000	0.000
65	B	94	HIS	0	0.068	0.028	9.696	-0.095	-0.095	0.000	0.000	0.000	0.000
66	B	95	PRO	0	-0.021	-0.001	13.243	-0.052	-0.052	0.000	0.000	0.000	0.000
67	B	96	HIS	0	0.010	0.015	16.453	-0.081	-0.081	0.000	0.000	0.000	0.000
68	B	97	LEU	0	0.025	0.039	11.223	-0.052	-0.052	0.000	0.000	0.000	0.000
69	B	98	VAL	0	-0.055	-0.022	14.191	0.027	0.027	0.000	0.000	0.000	0.000
70	B	99	SER	0	-0.050	-0.028	10.802	0.035	0.035	0.000	0.000	0.000	0.000
71	B	100	LEU	0	0.029	-0.017	7.329	-0.120	-0.120	0.000	0.000	0.000	0.000
72	B	101	ILE	0	-0.094	-0.064	9.822	0.089	0.089	0.000	0.000	0.000	0.000
73	B	102	GLY	0	0.095	0.038	9.912	-0.050	-0.050	0.000	0.000	0.000	0.000
74	B	103	PHE	0	-0.017	-0.010	7.708	0.137	0.137	0.000	0.000	0.000	0.000
75	B	104	CYS	0	-0.078	-0.028	11.822	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	105	ASP	-1	-0.890	-0.940	13.792	-0.451	-0.451	0.000	0.000	0.000	0.000
77	B	106	GLU	-1	-0.772	-0.860	15.691	-0.302	-0.302	0.000	0.000	0.000	0.000
78	B	107	ARG	1	0.849	0.899	18.554	0.222	0.222	0.000	0.000	0.000	0.000
79	B	108	ASN	0	-0.014	-0.018	21.116	0.020	0.020	0.000	0.000	0.000	0.000
80	B	109	GLU	-1	-0.919	-0.935	20.049	-0.100	-0.100	0.000	0.000	0.000	0.000
81	B	110	MET	0	0.071	0.038	15.906	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	111	ILE	0	-0.066	-0.044	16.410	0.052	0.052	0.000	0.000	0.000	0.000
83	B	112	LEU	0	0.071	0.048	11.341	-0.041	-0.041	0.000	0.000	0.000	0.000
84	B	113	ILE	0	-0.034	-0.009	13.116	0.031	0.031	0.000	0.000	0.000	0.000
85	B	114	TYR	0	0.068	0.043	12.713	0.021	0.021	0.000	0.000	0.000	0.000
86	B	115	LYS	1	0.976	0.985	13.470	-0.522	-0.522	0.000	0.000	0.000	0.000
87	B	116	TYR	0	-0.013	-0.012	17.814	0.005	0.005	0.000	0.000	0.000	0.000
88	B	117	MET	0	-0.023	0.001	18.193	0.011	0.011	0.000	0.000	0.000	0.000
89	B	118	GLU	-1	-0.895	-0.958	22.780	0.121	0.121	0.000	0.000	0.000	0.000
90	B	119	ASN	0	-0.036	-0.013	26.329	-0.032	-0.032	0.000	0.000	0.000	0.000
91	B	120	GLY	0	-0.023	0.007	25.804	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	121	ASN	0	0.007	-0.003	25.021	0.016	0.016	0.000	0.000	0.000	0.000
93	B	122	LEU	0	0.070	0.026	26.088	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	123	LYS	1	0.898	0.953	28.049	-0.141	-0.141	0.000	0.000	0.000	0.000
95	B	124	ARG	1	0.908	0.965	29.689	-0.137	-0.137	0.000	0.000	0.000	0.000
96	B	125	HIS	0	-0.063	-0.031	29.442	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	126	LEU	0	-0.080	-0.035	31.278	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	127	TYR	0	-0.003	-0.012	34.601	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	128	GLY	0	0.008	0.021	34.748	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	129	SER	0	-0.040	-0.032	35.684	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	130	ASP	-1	-0.947	-0.976	36.501	0.075	0.075	0.000	0.000	0.000	0.000
102	B	131	LEU	0	-0.016	-0.015	34.581	0.005	0.005	0.000	0.000	0.000	0.000
103	B	132	PRO	0	0.004	0.016	38.508	0.003	0.003	0.000	0.000	0.000	0.000
104	B	133	THR	0	-0.026	-0.022	39.060	0.002	0.002	0.000	0.000	0.000	0.000
105	B	134	MET	0	-0.031	-0.010	40.343	0.003	0.003	0.000	0.000	0.000	0.000
106	B	135	SER	0	0.015	0.021	38.302	0.005	0.005	0.000	0.000	0.000	0.000
107	B	136	MET	0	0.058	0.039	31.483	0.002	0.002	0.000	0.000	0.000	0.000
108	B	137	SER	0	0.024	0.007	36.239	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	138	TRP	0	0.028	0.000	35.756	0.008	0.008	0.000	0.000	0.000	0.000
110	B	139	GLU	-1	-0.837	-0.921	35.045	0.154	0.154	0.000	0.000	0.000	0.000
111	B	140	GLN	0	0.004	0.007	30.167	0.026	0.026	0.000	0.000	0.000	0.000
112	B	141	ARG	1	0.934	0.957	31.019	-0.128	-0.128	0.000	0.000	0.000	0.000
113	B	142	LEU	0	0.026	0.023	30.629	0.015	0.015	0.000	0.000	0.000	0.000
114	B	143	GLU	-1	-0.936	-0.972	28.862	0.264	0.264	0.000	0.000	0.000	0.000
115	B	144	ILE	0	-0.033	-0.009	25.891	0.030	0.030	0.000	0.000	0.000	0.000
116	B	145	CYS	0	-0.037	-0.025	25.614	0.024	0.024	0.000	0.000	0.000	0.000
117	B	146	ILE	0	0.020	0.014	25.684	0.023	0.023	0.000	0.000	0.000	0.000
118	B	147	GLY	0	0.017	-0.004	23.080	0.033	0.033	0.000	0.000	0.000	0.000
119	B	148	ALA	0	-0.010	-0.017	21.327	0.051	0.051	0.000	0.000	0.000	0.000
120	B	149	ALA	0	0.020	0.008	20.931	0.035	0.035	0.000	0.000	0.000	0.000
121	B	150	ARG	1	0.869	0.932	20.411	-0.370	-0.370	0.000	0.000	0.000	0.000
122	B	151	GLY	0	-0.001	-0.001	16.971	0.068	0.068	0.000	0.000	0.000	0.000
123	B	152	LEU	0	0.030	0.001	16.341	0.083	0.083	0.000	0.000	0.000	0.000
124	B	153	HIS	0	0.029	0.017	17.803	0.003	0.003	0.000	0.000	0.000	0.000
125	B	154	TYR	0	-0.016	-0.011	10.291	0.151	0.151	0.000	0.000	0.000	0.000
126	B	155	LEU	0	0.009	-0.013	12.918	0.119	0.119	0.000	0.000	0.000	0.000
127	B	156	HIS	0	-0.006	0.007	14.060	0.013	0.013	0.000	0.000	0.000	0.000
128	B	157	THR	0	-0.045	-0.008	14.868	-0.028	-0.028	0.000	0.000	0.000	0.000
129	B	158	ARG	1	0.804	0.913	7.080	-2.426	-2.426	0.000	0.000	0.000	0.000
130	B	159	ALA	0	0.004	0.004	11.476	0.046	0.046	0.000	0.000	0.000	0.000
131	B	160	ILE	0	-0.035	-0.004	8.646	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	161	ILE	0	0.015	0.000	13.220	0.000	0.000	0.000	0.000	0.000	0.000
133	B	162	HIS	0	-0.039	-0.025	15.904	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	163	ARG	1	0.831	0.898	16.903	-0.194	-0.194	0.000	0.000	0.000	0.000
135	B	164	ASP	-1	-0.855	-0.915	19.419	0.147	0.147	0.000	0.000	0.000	0.000
136	B	165	VAL	0	0.009	0.018	20.327	0.011	0.011	0.000	0.000	0.000	0.000
137	B	166	LYS	1	0.914	0.937	22.133	-0.188	-0.188	0.000	0.000	0.000	0.000
138	B	167	SER	0	-0.019	-0.016	24.160	0.018	0.018	0.000	0.000	0.000	0.000
139	B	168	ILE	0	-0.031	-0.029	24.551	0.004	0.004	0.000	0.000	0.000	0.000
140	B	169	ASN	0	-0.018	-0.024	20.406	-0.014	-0.014	0.000	0.000	0.000	0.000
141	B	170	ILE	0	-0.012	0.012	20.448	0.045	0.045	0.000	0.000	0.000	0.000
142	B	171	LEU	0	-0.002	-0.015	19.664	-0.036	-0.036	0.000	0.000	0.000	0.000
143	B	172	LEU	0	0.014	0.004	22.177	0.035	0.035	0.000	0.000	0.000	0.000
144	B	173	ASP	-1	-0.809	-0.903	21.732	0.297	0.297	0.000	0.000	0.000	0.000
145	B	174	GLU	-1	-0.965	-0.982	23.795	0.190	0.190	0.000	0.000	0.000	0.000
146	B	175	ASN	0	-0.073	-0.028	25.025	-0.032	-0.032	0.000	0.000	0.000	0.000
147	B	176	PHE	0	-0.027	-0.013	26.446	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	177	VAL	0	0.004	0.003	21.071	0.009	0.009	0.000	0.000	0.000	0.000
149	B	178	PRO	0	-0.037	0.006	22.501	0.009	0.009	0.000	0.000	0.000	0.000
150	B	179	LYS	1	0.817	0.882	16.401	-0.510	-0.510	0.000	0.000	0.000	0.000
151	B	180	ILE	0	-0.008	-0.006	16.374	-0.056	-0.056	0.000	0.000	0.000	0.000
152	B	181	THR	0	-0.013	-0.020	15.769	0.078	0.078	0.000	0.000	0.000	0.000
153	B	182	ASP	-1	-0.937	-0.968	15.980	0.200	0.200	0.000	0.000	0.000	0.000
154	B	183	PHE	0	0.044	0.009	11.984	0.066	0.066	0.000	0.000	0.000	0.000
155	B	184	GLY	0	0.035	0.033	13.406	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	185	ILE	0	0.019	0.014	15.276	-0.036	-0.036	0.000	0.000	0.000	0.000
157	B	186	SER	0	-0.048	-0.021	12.714	0.031	0.031	0.000	0.000	0.000	0.000
158	B	187	LYS	1	0.884	0.919	13.986	-0.134	-0.134	0.000	0.000	0.000	0.000
159	B	188	LYS	1	0.922	0.984	7.211	-1.010	-1.010	0.000	0.000	0.000	0.000
160	B	189	GLY	0	0.001	0.005	12.634	-0.101	-0.101	0.000	0.000	0.000	0.000
161	B	190	THR	0	-0.058	-0.049	13.131	0.032	0.032	0.000	0.000	0.000	0.000
162	B	191	GLU	-1	-0.925	-0.980	15.102	0.208	0.208	0.000	0.000	0.000	0.000
163	B	192	LEU	0	-0.097	-0.050	12.127	0.042	0.042	0.000	0.000	0.000	0.000
164	B	193	ASP	-1	-0.897	-0.929	16.168	0.361	0.361	0.000	0.000	0.000	0.000
165	B	194	GLN	0	0.033	0.006	18.944	-0.038	-0.038	0.000	0.000	0.000	0.000
166	B	195	THR	0	-0.121	-0.040	17.256	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	196	HIS	0	-0.022	-0.021	20.335	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	197	LEU	0	-0.001	0.003	17.773	-0.019	-0.019	0.000	0.000	0.000	0.000
169	B	198	SEP	-2	-1.903	-1.944	21.994	0.135	0.135	0.000	0.000	0.000	0.000
170	B	199	TPO	-2	-1.686	-1.835	19.444	0.106	0.106	0.000	0.000	0.000	0.000
171	B	200	VAL	0	0.029	0.038	23.414	0.004	0.004	0.000	0.000	0.000	0.000
172	B	201	VAL	0	0.003	0.050	23.653	0.018	0.018	0.000	0.000	0.000	0.000
173	B	202	LYS	1	0.933	0.969	19.171	-0.060	-0.060	0.000	0.000	0.000	0.000
174	B	203	GLY	0	0.081	0.039	23.414	0.019	0.019	0.000	0.000	0.000	0.000
175	B	204	THR	0	-0.031	-0.017	24.359	-0.019	-0.019	0.000	0.000	0.000	0.000
176	B	205	LEU	0	0.003	-0.003	27.060	0.007	0.007	0.000	0.000	0.000	0.000
177	B	206	GLY	0	-0.022	-0.020	30.717	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	207	TYR	0	-0.029	-0.042	26.720	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	208	ILE	0	0.003	0.026	26.653	0.015	0.015	0.000	0.000	0.000	0.000
180	B	209	ASP	-1	-0.720	-0.815	26.721	0.155	0.155	0.000	0.000	0.000	0.000
181	B	210	PRO	0	0.036	0.016	28.490	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	211	GLU	-1	-0.836	-0.921	29.805	0.124	0.124	0.000	0.000	0.000	0.000
183	B	212	TYR	0	-0.064	-0.086	23.099	0.001	0.001	0.000	0.000	0.000	0.000
184	B	213	PHE	0	-0.053	-0.027	28.077	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	214	ILE	0	-0.077	-0.057	30.392	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	215	LYS	1	0.857	0.930	31.049	-0.093	-0.093	0.000	0.000	0.000	0.000
187	B	216	GLY	0	0.085	0.071	27.983	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	217	ARG	1	0.980	1.009	26.229	-0.130	-0.130	0.000	0.000	0.000	0.000
189	B	218	LEU	0	-0.030	-0.026	19.410	0.009	0.009	0.000	0.000	0.000	0.000
190	B	219	THR	0	0.012	-0.007	22.299	0.007	0.007	0.000	0.000	0.000	0.000
191	B	220	GLU	-1	-0.820	-0.920	19.518	0.370	0.370	0.000	0.000	0.000	0.000
192	B	221	LYS	1	0.919	0.957	20.975	-0.217	-0.217	0.000	0.000	0.000	0.000
193	B	222	SER	0	-0.032	-0.050	22.931	-0.017	-0.017	0.000	0.000	0.000	0.000
194	B	223	ASP	-1	-0.736	-0.850	19.029	0.365	0.365	0.000	0.000	0.000	0.000
195	B	224	VAL	0	-0.027	-0.007	22.646	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	225	TYR	0	0.035	0.026	25.429	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	226	SER	0	-0.026	-0.023	24.189	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	227	PHE	0	-0.015	-0.035	23.995	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	228	GLY	0	0.030	-0.008	26.048	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	229	VAL	0	-0.001	0.008	29.257	-0.012	-0.012	0.000	0.000	0.000	0.000
201	B	230	VAL	0	-0.015	-0.004	25.672	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	231	LEU	0	-0.036	0.003	29.007	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	232	PHE	0	0.066	0.016	31.024	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	233	GLU	-1	-0.810	-0.883	30.150	0.149	0.149	0.000	0.000	0.000	0.000
205	B	234	VAL	0	-0.049	-0.034	30.082	-0.007	-0.007	0.000	0.000	0.000	0.000
206	B	235	LEU	0	-0.049	-0.020	33.024	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	236	CYS	0	0.030	-0.001	36.353	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	237	ALA	0	-0.011	0.014	36.064	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	238	ARG	1	0.908	0.967	37.108	-0.100	-0.100	0.000	0.000	0.000	0.000
210	B	239	SER	0	-0.016	-0.030	32.280	0.003	0.003	0.000	0.000	0.000	0.000
211	B	240	ALA	0	-0.058	-0.049	33.487	0.001	0.001	0.000	0.000	0.000	0.000
212	B	241	ILE	0	-0.002	-0.011	31.450	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	242	VAL	0	-0.002	0.020	34.082	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	243	GLN	0	-0.047	-0.025	36.049	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	244	SER	0	0.027	0.005	39.397	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	245	LEU	0	-0.011	-0.015	41.745	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	246	PRO	0	-0.059	-0.024	43.316	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	247	ARG	1	0.964	0.977	46.186	-0.060	-0.060	0.000	0.000	0.000	0.000
219	B	248	GLU	-1	-0.898	-0.932	45.535	0.060	0.060	0.000	0.000	0.000	0.000
220	B	249	MET	0	0.010	0.023	43.247	0.001	0.001	0.000	0.000	0.000	0.000
221	B	250	VAL	0	0.012	0.025	39.506	0.004	0.004	0.000	0.000	0.000	0.000
222	B	251	ASN	0	0.068	0.014	35.326	0.010	0.010	0.000	0.000	0.000	0.000
223	B	252	LEU	0	0.020	0.013	33.924	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	253	ALA	0	-0.013	-0.011	33.478	0.002	0.002	0.000	0.000	0.000	0.000
225	B	254	GLU	-1	-0.941	-0.967	35.402	0.084	0.084	0.000	0.000	0.000	0.000
226	B	255	TRP	0	0.032	-0.012	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	256	ALA	0	0.021	0.020	37.641	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	257	VAL	0	-0.028	-0.019	37.056	0.001	0.001	0.000	0.000	0.000	0.000
229	B	258	GLU	-1	-0.940	-0.966	39.758	0.076	0.076	0.000	0.000	0.000	0.000
230	B	259	SER	0	0.023	0.007	42.496	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	260	HIS	0	-0.069	-0.028	40.298	0.001	0.001	0.000	0.000	0.000	0.000
232	B	261	ASN	0	-0.066	-0.022	39.637	0.002	0.002	0.000	0.000	0.000	0.000
233	B	262	ASN	0	-0.038	-0.051	42.479	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	263	GLY	0	0.040	0.052	46.076	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	264	GLN	0	-0.034	-0.035	46.806	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	265	LEU	0	-0.053	-0.022	43.101	0.001	0.001	0.000	0.000	0.000	0.000
237	B	266	GLU	-1	-0.878	-0.943	44.712	0.084	0.084	0.000	0.000	0.000	0.000
238	B	267	GLN	0	-0.039	-0.019	43.676	0.007	0.007	0.000	0.000	0.000	0.000
239	B	268	ILE	0	-0.022	-0.008	45.655	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	269	VAL	0	-0.011	0.001	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	270	ASP	-1	-0.919	-0.948	40.385	0.110	0.110	0.000	0.000	0.000	0.000
242	B	271	PRO	0	-0.049	-0.008	39.827	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	272	ASN	0	-0.013	-0.026	42.695	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	273	LEU	0	0.000	-0.006	38.159	0.003	0.003	0.000	0.000	0.000	0.000
245	B	274	ALA	0	-0.059	-0.027	42.640	0.002	0.002	0.000	0.000	0.000	0.000
246	B	275	ASP	-1	-0.868	-0.916	45.923	0.085	0.085	0.000	0.000	0.000	0.000
247	B	276	LYS	1	0.870	0.919	42.779	-0.100	-0.100	0.000	0.000	0.000	0.000
248	B	277	ILE	0	0.003	0.019	39.946	0.005	0.005	0.000	0.000	0.000	0.000
249	B	278	ARG	1	0.931	0.997	42.195	-0.122	-0.122	0.000	0.000	0.000	0.000
250	B	279	PRO	0	0.070	0.030	42.583	0.006	0.006	0.000	0.000	0.000	0.000
251	B	280	GLU	-1	-0.929	-0.974	42.400	0.121	0.121	0.000	0.000	0.000	0.000
252	B	281	SER	0	-0.015	-0.007	38.534	0.006	0.006	0.000	0.000	0.000	0.000
253	B	282	LEU	0	0.055	0.032	38.430	0.008	0.008	0.000	0.000	0.000	0.000
254	B	283	ARG	1	0.961	0.985	39.810	-0.118	-0.118	0.000	0.000	0.000	0.000
255	B	284	LYS	1	0.916	0.974	35.229	-0.164	-0.164	0.000	0.000	0.000	0.000
256	B	285	PHE	0	0.007	0.008	31.980	0.008	0.008	0.000	0.000	0.000	0.000
257	B	286	GLY	0	0.045	0.023	34.987	0.007	0.007	0.000	0.000	0.000	0.000
258	B	287	ASP	-1	-0.909	-0.960	37.052	0.140	0.140	0.000	0.000	0.000	0.000
259	B	288	THR	0	-0.064	-0.064	31.070	0.004	0.004	0.000	0.000	0.000	0.000
260	B	289	ALA	0	0.050	0.021	32.256	0.007	0.007	0.000	0.000	0.000	0.000
261	B	290	VAL	0	-0.001	0.005	33.330	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	291	LYS	1	0.880	0.935	33.482	-0.148	-0.148	0.000	0.000	0.000	0.000
263	B	292	CYS	0	-0.051	-0.020	29.519	0.009	0.009	0.000	0.000	0.000	0.000
264	B	293	LEU	0	-0.035	-0.010	30.495	0.004	0.004	0.000	0.000	0.000	0.000
265	B	294	ALA	0	0.006	0.032	32.890	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	295	LEU	0	0.037	0.005	32.943	0.005	0.005	0.000	0.000	0.000	0.000
267	B	296	SER	0	-0.015	0.004	33.111	0.003	0.003	0.000	0.000	0.000	0.000
268	B	297	SER	0	-0.045	-0.065	27.960	0.007	0.007	0.000	0.000	0.000	0.000
269	B	298	GLU	-1	-0.944	-0.970	29.643	0.162	0.162	0.000	0.000	0.000	0.000
270	B	299	ASP	-1	-0.930	-0.966	31.742	0.133	0.133	0.000	0.000	0.000	0.000
271	B	300	ARG	1	0.672	0.855	27.959	-0.162	-0.162	0.000	0.000	0.000	0.000
272	B	301	PRO	0	-0.039	-0.017	29.092	0.004	0.004	0.000	0.000	0.000	0.000
273	B	302	SER	0	0.100	0.036	24.257	0.015	0.015	0.000	0.000	0.000	0.000
274	B	303	MET	0	0.038	0.018	21.401	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	304	GLY	0	0.054	0.041	23.646	0.004	0.004	0.000	0.000	0.000	0.000
276	B	305	ASP	-1	-0.875	-0.941	24.428	0.244	0.244	0.000	0.000	0.000	0.000
277	B	306	VAL	0	-0.079	-0.041	26.136	-0.017	-0.017	0.000	0.000	0.000	0.000
278	B	307	LEU	0	-0.002	-0.003	23.071	-0.011	-0.011	0.000	0.000	0.000	0.000
279	B	308	TRP	0	0.021	0.022	26.576	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	309	LYS	1	0.864	0.920	29.369	-0.212	-0.212	0.000	0.000	0.000	0.000
281	B	310	LEU	0	0.016	0.011	27.621	-0.016	-0.016	0.000	0.000	0.000	0.000
282	B	311	GLU	-1	-0.835	-0.920	27.249	0.308	0.308	0.000	0.000	0.000	0.000
283	B	312	TYR	0	-0.066	-0.035	31.092	-0.015	-0.015	0.000	0.000	0.000	0.000
284	B	313	ALA	0	0.015	-0.001	34.004	-0.013	-0.013	0.000	0.000	0.000	0.000
285	B	314	LEU	0	0.012	0.009	31.647	-0.010	-0.010	0.000	0.000	0.000	0.000
286	B	315	ARG	1	0.961	0.988	33.465	-0.200	-0.200	0.000	0.000	0.000	0.000
287	B	316	LEU	0	-0.066	-0.007	36.733	-0.010	-0.010	0.000	0.000	0.000	0.000
288	B	317	GLN	0	0.020	-0.052	38.439	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	318	GLU	-1	-0.952	-0.985	38.781	0.150	0.150	0.000	0.000	0.000	0.000
290	B	319	SER	0	-0.022	0.006	43.102	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	320	VAL	0	-0.029	-0.012	45.491	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	321	ILE	0	0.021	0.016	49.047	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:30:PRO)