FMO DATABASE

FMODB ID: V5911

Calculation Name: 4X3F-C-Xray372

Preferred Name: Serine/threonine-protein kinase PknA

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 4X3F

Chain ID: C

ChEMBL ID: CHEMBL4295585

UniProt ID: P9WI83

Base Structure: X-ray

Registration Date: 2023-09-19

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	276
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3562089.30017
FMO2-HF: Nuclear repulsion	3457166.266494
FMO2-HF: Total energy	-104923.033677
FMO2-MP2: Total energy	-105228.065239

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2:SER)

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.
-1.735	-0.639	-0.013	-0.501	-0.582	0.003

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.011

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	C	4	ARG	1	0.930	0.950	3.827	0.456	1.552	-0.013	-0.501	-0.582	0.003
4	C	5	VAL	0	-0.033	-0.013	6.828	0.398	0.398	0.000	0.000	0.000	0.000
5	C	6	GLY	0	-0.013	-0.010	6.932	0.226	0.226	0.000	0.000	0.000	0.000
6	C	7	VAL	0	0.022	0.020	5.997	0.128	0.128	0.000	0.000	0.000	0.000
7	C	8	THR	0	-0.020	-0.029	8.468	0.145	0.145	0.000	0.000	0.000	0.000
8	C	9	LEU	0	0.039	0.020	10.921	-0.026	-0.026	0.000	0.000	0.000	0.000
9	C	10	SER	0	0.038	0.010	13.304	0.095	0.095	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.016	0.026	14.514	0.069	0.069	0.000	0.000	0.000	0.000
11	C	12	ARG	1	0.777	0.881	15.808	0.316	0.316	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.008	-0.031	16.009	0.055	0.055	0.000	0.000	0.000	0.000
13	C	14	ARG	1	0.949	0.994	11.860	0.004	0.004	0.000	0.000	0.000	0.000
14	C	15	LEU	0	-0.018	0.006	10.023	0.127	0.127	0.000	0.000	0.000	0.000
15	C	16	GLN	0	-0.027	-0.013	11.706	0.097	0.097	0.000	0.000	0.000	0.000
16	C	17	ARG	1	0.998	0.990	13.530	0.168	0.168	0.000	0.000	0.000	0.000
17	C	18	LEU	0	-0.010	0.024	13.298	-0.058	-0.058	0.000	0.000	0.000	0.000
18	C	19	ILE	0	-0.067	-0.028	15.651	0.068	0.068	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.026	0.007	18.520	0.038	0.038	0.000	0.000	0.000	0.000
20	C	21	THR	0	-0.007	-0.015	16.150	-0.106	-0.106	0.000	0.000	0.000	0.000
21	C	22	GLY	0	0.006	0.001	17.661	0.061	0.061	0.000	0.000	0.000	0.000
22	C	23	GLY	0	0.005	0.010	17.904	-0.040	-0.040	0.000	0.000	0.000	0.000
23	C	24	MET	0	0.049	0.032	19.025	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	25	GLY	0	0.061	0.012	15.604	-0.056	-0.056	0.000	0.000	0.000	0.000
25	C	26	GLN	0	-0.054	-0.017	11.542	-0.100	-0.100	0.000	0.000	0.000	0.000
26	C	27	VAL	0	0.031	0.014	15.530	-0.017	-0.017	0.000	0.000	0.000	0.000
27	C	28	TRP	0	0.021	0.001	10.254	0.026	0.026	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.849	-0.923	16.274	-0.101	-0.101	0.000	0.000	0.000	0.000
29	C	30	ALA	0	-0.001	-0.009	15.826	-0.013	-0.013	0.000	0.000	0.000	0.000
30	C	31	VAL	0	-0.021	-0.011	16.480	0.047	0.047	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.769	-0.878	17.600	-0.260	-0.260	0.000	0.000	0.000	0.000
32	C	33	ASN	0	-0.035	-0.035	16.185	0.048	0.048	0.000	0.000	0.000	0.000
33	C	34	ARG	1	0.915	0.971	20.092	0.233	0.233	0.000	0.000	0.000	0.000
34	C	35	LEU	0	-0.024	-0.016	23.491	0.015	0.015	0.000	0.000	0.000	0.000
35	C	36	GLY	0	0.050	0.038	22.884	0.016	0.016	0.000	0.000	0.000	0.000
36	C	37	ARG	1	0.909	0.972	23.436	0.181	0.181	0.000	0.000	0.000	0.000
37	C	38	ARG	1	0.915	0.942	20.629	0.062	0.062	0.000	0.000	0.000	0.000
38	C	39	VAL	0	-0.037	-0.018	19.756	0.011	0.011	0.000	0.000	0.000	0.000
39	C	40	ALA	0	0.031	0.014	20.064	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	41	VAL	0	0.005	-0.004	15.917	0.004	0.004	0.000	0.000	0.000	0.000
41	C	42	LYS	1	0.887	0.963	17.155	0.289	0.289	0.000	0.000	0.000	0.000
42	C	43	VAL	0	0.001	-0.006	11.554	0.017	0.017	0.000	0.000	0.000	0.000
43	C	44	LEU	0	-0.018	-0.008	14.736	-0.020	-0.020	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.853	0.917	13.537	0.556	0.556	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.073	0.023	11.790	0.009	0.009	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.855	-0.908	13.826	-0.614	-0.614	0.000	0.000	0.000	0.000
47	C	48	PHE	0	-0.004	-0.004	16.805	0.042	0.042	0.000	0.000	0.000	0.000
48	C	49	SER	0	-0.010	-0.012	15.938	0.026	0.026	0.000	0.000	0.000	0.000
49	C	50	SER	0	-0.047	-0.024	16.276	0.016	0.016	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.836	-0.911	18.578	-0.238	-0.238	0.000	0.000	0.000	0.000
51	C	52	PRO	0	-0.013	-0.020	22.250	-0.013	-0.013	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.818	-0.885	24.186	-0.220	-0.220	0.000	0.000	0.000	0.000
53	C	54	PHE	0	0.010	0.010	20.136	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	55	ILE	0	-0.039	-0.026	20.079	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.935	-0.953	23.172	-0.234	-0.234	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.821	0.869	26.772	0.239	0.239	0.000	0.000	0.000	0.000
57	C	58	PHE	0	0.009	0.007	20.994	0.001	0.001	0.000	0.000	0.000	0.000
58	C	59	ARG	1	0.839	0.904	21.610	0.323	0.323	0.000	0.000	0.000	0.000
59	C	60	ALA	0	-0.028	-0.005	25.935	0.011	0.011	0.000	0.000	0.000	0.000
60	C	61	GLU	-1	-0.808	-0.906	28.165	-0.198	-0.198	0.000	0.000	0.000	0.000
61	C	62	ALA	0	0.004	0.020	25.111	0.008	0.008	0.000	0.000	0.000	0.000
62	C	63	ARG	1	0.894	0.949	27.152	0.218	0.218	0.000	0.000	0.000	0.000
63	C	64	THR	0	0.032	0.008	29.597	0.008	0.008	0.000	0.000	0.000	0.000
64	C	65	THR	0	-0.019	-0.042	28.862	0.011	0.011	0.000	0.000	0.000	0.000
65	C	66	ALA	0	-0.026	-0.011	28.133	0.007	0.007	0.000	0.000	0.000	0.000
66	C	67	MET	0	-0.086	-0.029	30.047	0.008	0.008	0.000	0.000	0.000	0.000
67	C	68	LEU	0	-0.033	-0.002	33.210	0.013	0.013	0.000	0.000	0.000	0.000
68	C	69	ASN	0	0.008	0.008	34.092	-0.009	-0.009	0.000	0.000	0.000	0.000
69	C	70	HIS	0	0.029	-0.007	36.203	0.005	0.005	0.000	0.000	0.000	0.000
70	C	71	PRO	0	0.007	0.014	36.246	-0.006	-0.006	0.000	0.000	0.000	0.000
71	C	72	GLY	0	-0.003	-0.009	36.304	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	73	ILE	0	-0.013	-0.002	32.189	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.043	-0.005	28.873	0.003	0.003	0.000	0.000	0.000	0.000
74	C	75	SER	0	0.027	0.013	29.705	-0.009	-0.009	0.000	0.000	0.000	0.000
75	C	76	VAL	0	0.015	0.006	25.198	-0.014	-0.014	0.000	0.000	0.000	0.000
76	C	77	HIS	0	-0.047	-0.029	24.871	0.014	0.014	0.000	0.000	0.000	0.000
77	C	78	ASP	-1	-0.794	-0.886	22.317	-0.284	-0.284	0.000	0.000	0.000	0.000
78	C	79	TYR	0	-0.033	-0.024	21.069	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	80	GLY	0	0.036	0.035	19.604	0.023	0.023	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.752	-0.851	16.412	-0.439	-0.439	0.000	0.000	0.000	0.000
81	C	82	SER	0	-0.026	-0.020	11.148	0.090	0.090	0.000	0.000	0.000	0.000
82	C	83	GLN	0	-0.005	0.002	10.036	-0.047	-0.047	0.000	0.000	0.000	0.000
83	C	84	MET	0	-0.032	-0.003	6.662	0.088	0.088	0.000	0.000	0.000	0.000
84	C	85	ASN	0	-0.009	0.002	5.635	-0.530	-0.530	0.000	0.000	0.000	0.000
85	C	86	GLY	0	0.034	0.006	6.033	0.281	0.281	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.848	-0.923	5.018	-3.850	-3.850	0.000	0.000	0.000	0.000
87	C	88	GLY	0	0.014	0.016	6.667	0.207	0.207	0.000	0.000	0.000	0.000
88	C	89	ARG	1	0.847	0.903	10.338	0.327	0.327	0.000	0.000	0.000	0.000
89	C	90	THR	0	0.031	0.017	11.341	-0.013	-0.013	0.000	0.000	0.000	0.000
90	C	91	ALA	0	0.001	0.007	13.792	0.000	0.000	0.000	0.000	0.000	0.000
91	C	92	TYR	0	-0.048	-0.037	15.280	-0.039	-0.039	0.000	0.000	0.000	0.000
92	C	93	LEU	0	0.049	0.011	17.278	0.054	0.054	0.000	0.000	0.000	0.000
93	C	94	VAL	0	-0.033	-0.016	19.337	-0.022	-0.022	0.000	0.000	0.000	0.000
94	C	95	MET	0	-0.022	-0.017	21.350	0.029	0.029	0.000	0.000	0.000	0.000
95	C	96	GLU	-1	-0.875	-0.949	24.016	-0.139	-0.139	0.000	0.000	0.000	0.000
96	C	97	LEU	0	-0.052	-0.018	22.182	-0.011	-0.011	0.000	0.000	0.000	0.000
97	C	98	VAL	0	0.009	0.004	25.565	0.017	0.017	0.000	0.000	0.000	0.000
98	C	99	ASN	0	0.006	0.003	28.535	-0.006	-0.006	0.000	0.000	0.000	0.000
99	C	100	GLY	0	0.010	-0.013	30.395	0.006	0.006	0.000	0.000	0.000	0.000
100	C	101	GLU	-1	-0.814	-0.861	30.830	-0.065	-0.065	0.000	0.000	0.000	0.000
101	C	102	PRO	0	0.010	0.016	29.070	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	LEU	0	0.089	0.026	31.997	0.009	0.009	0.000	0.000	0.000	0.000
103	C	104	ASN	0	0.037	0.006	29.049	0.010	0.010	0.000	0.000	0.000	0.000
104	C	105	SER	0	-0.098	-0.063	31.656	0.009	0.009	0.000	0.000	0.000	0.000
105	C	106	VAL	0	0.047	0.018	33.489	0.008	0.008	0.000	0.000	0.000	0.000
106	C	107	LEU	0	0.020	0.008	36.846	0.006	0.006	0.000	0.000	0.000	0.000
107	C	108	LYS	1	0.877	0.968	31.935	0.065	0.065	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.808	0.900	36.324	0.053	0.053	0.000	0.000	0.000	0.000
109	C	110	THR	0	-0.037	-0.023	39.033	0.004	0.004	0.000	0.000	0.000	0.000
110	C	111	GLY	0	0.029	0.028	40.745	0.003	0.003	0.000	0.000	0.000	0.000
111	C	112	ARG	1	0.815	0.897	42.031	0.036	0.036	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.016	-0.005	40.748	0.002	0.002	0.000	0.000	0.000	0.000
113	C	114	SER	0	0.003	0.006	44.884	0.001	0.001	0.000	0.000	0.000	0.000
114	C	115	LEU	0	0.060	0.018	47.497	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	ARG	1	0.912	0.956	49.009	0.039	0.039	0.000	0.000	0.000	0.000
116	C	117	HIS	0	0.076	0.025	44.600	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.023	0.018	43.990	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	119	LEU	0	0.002	-0.013	44.544	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	120	ASP	-1	-0.883	-0.943	45.030	-0.063	-0.063	0.000	0.000	0.000	0.000
120	C	121	MET	0	0.013	0.018	40.218	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	122	LEU	0	0.023	0.028	41.300	-0.006	-0.006	0.000	0.000	0.000	0.000
122	C	123	GLU	-1	-0.816	-0.899	42.956	-0.064	-0.064	0.000	0.000	0.000	0.000
123	C	124	GLN	0	0.014	0.007	41.081	-0.007	-0.007	0.000	0.000	0.000	0.000
124	C	125	THR	0	0.000	-0.024	37.055	-0.006	-0.006	0.000	0.000	0.000	0.000
125	C	126	GLY	0	0.029	0.012	39.421	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.814	0.890	41.818	0.066	0.066	0.000	0.000	0.000	0.000
127	C	128	ALA	0	0.001	0.006	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	129	LEU	0	0.007	0.004	35.506	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	130	GLN	0	0.031	0.037	38.400	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	131	ILE	0	-0.010	-0.001	38.087	0.001	0.001	0.000	0.000	0.000	0.000
131	C	132	ALA	0	0.047	0.026	35.190	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	133	HIS	0	-0.024	-0.043	36.988	0.005	0.005	0.000	0.000	0.000	0.000
133	C	134	ALA	0	-0.075	-0.035	39.431	0.002	0.002	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.016	0.001	37.081	0.002	0.002	0.000	0.000	0.000	0.000
135	C	136	GLY	0	-0.019	0.006	37.605	-0.004	-0.004	0.000	0.000	0.000	0.000
136	C	137	LEU	0	-0.032	-0.004	31.767	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	138	VAL	0	-0.012	-0.033	33.593	0.011	0.011	0.000	0.000	0.000	0.000
138	C	139	HIS	0	-0.083	-0.035	29.664	-0.008	-0.008	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.835	0.906	29.912	0.175	0.175	0.000	0.000	0.000	0.000
140	C	141	ASP	-1	-0.885	-0.935	27.545	-0.208	-0.208	0.000	0.000	0.000	0.000
141	C	142	VAL	0	0.000	0.007	30.444	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	LYS	1	0.939	0.964	27.037	0.190	0.190	0.000	0.000	0.000	0.000
143	C	144	PRO	0	0.030	0.007	32.524	-0.004	-0.004	0.000	0.000	0.000	0.000
144	C	145	GLY	0	-0.049	-0.025	29.120	0.002	0.002	0.000	0.000	0.000	0.000
145	C	146	ASN	0	-0.019	0.000	26.729	-0.007	-0.007	0.000	0.000	0.000	0.000
146	C	147	ILE	0	0.032	0.028	30.025	0.001	0.001	0.000	0.000	0.000	0.000
147	C	148	LEU	0	-0.006	-0.008	28.961	0.006	0.006	0.000	0.000	0.000	0.000
148	C	149	ILE	0	0.004	0.006	33.123	0.002	0.002	0.000	0.000	0.000	0.000
149	C	150	THR	0	-0.029	-0.024	34.459	0.003	0.003	0.000	0.000	0.000	0.000
150	C	151	PRO	0	0.022	-0.004	35.336	0.003	0.003	0.000	0.000	0.000	0.000
151	C	152	THR	0	-0.018	-0.012	38.244	0.003	0.003	0.000	0.000	0.000	0.000
152	C	153	GLY	0	0.034	0.025	39.910	0.003	0.003	0.000	0.000	0.000	0.000
153	C	154	GLN	0	-0.096	-0.038	38.142	0.001	0.001	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.011	0.002	36.725	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	156	LYS	1	0.931	0.966	32.507	0.106	0.106	0.000	0.000	0.000	0.000
156	C	157	ILE	0	-0.011	0.010	31.868	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.015	-0.012	27.374	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	159	ASP	-1	-0.940	-1.003	24.201	-0.248	-0.248	0.000	0.000	0.000	0.000
159	C	160	PHE	0	0.109	0.056	26.305	0.004	0.004	0.000	0.000	0.000	0.000
160	C	161	GLY	0	0.034	0.021	26.235	-0.026	-0.026	0.000	0.000	0.000	0.000
161	C	162	ILE	0	-0.067	-0.029	24.577	0.005	0.005	0.000	0.000	0.000	0.000
162	C	163	ALA	0	0.005	0.021	24.102	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	176	MET	0	0.017	0.010	21.145	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	177	VAL	0	0.002	-0.008	23.471	0.009	0.009	0.000	0.000	0.000	0.000
165	C	178	MET	0	0.071	0.034	26.650	0.001	0.001	0.000	0.000	0.000	0.000
166	C	179	GLY	0	0.029	0.004	28.359	0.005	0.005	0.000	0.000	0.000	0.000
167	C	180	THR	0	-0.055	-0.037	26.585	0.000	0.000	0.000	0.000	0.000	0.000
168	C	181	ALA	0	0.052	0.028	29.438	0.005	0.005	0.000	0.000	0.000	0.000
169	C	182	GLN	0	-0.028	-0.020	32.226	0.002	0.002	0.000	0.000	0.000	0.000
170	C	183	TYR	0	-0.072	-0.071	32.565	0.007	0.007	0.000	0.000	0.000	0.000
171	C	184	ILE	0	-0.009	0.039	31.855	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	185	ALA	0	0.044	0.025	34.648	0.008	0.008	0.000	0.000	0.000	0.000
173	C	186	PRO	0	-0.001	-0.003	37.055	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	187	GLU	-1	-0.736	-0.860	38.145	-0.102	-0.102	0.000	0.000	0.000	0.000
175	C	188	GLN	0	-0.003	-0.003	32.324	0.003	0.003	0.000	0.000	0.000	0.000
176	C	189	ALA	0	-0.025	-0.011	34.333	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	190	LEU	0	-0.072	-0.045	35.456	0.001	0.001	0.000	0.000	0.000	0.000
178	C	191	GLY	0	-0.014	0.010	34.319	0.002	0.002	0.000	0.000	0.000	0.000
179	C	192	HIS	0	-0.053	-0.014	35.279	-0.005	-0.005	0.000	0.000	0.000	0.000
180	C	193	ASP	-1	-0.877	-0.931	34.204	-0.153	-0.153	0.000	0.000	0.000	0.000
181	C	194	ALA	0	-0.070	-0.035	34.262	0.007	0.007	0.000	0.000	0.000	0.000
182	C	195	SER	0	0.012	0.000	36.047	0.003	0.003	0.000	0.000	0.000	0.000
183	C	196	PRO	0	0.067	0.018	38.289	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	197	ALA	0	0.035	0.017	39.631	0.001	0.001	0.000	0.000	0.000	0.000
185	C	198	SER	0	-0.048	-0.048	36.976	0.003	0.003	0.000	0.000	0.000	0.000
186	C	199	ASP	-1	-0.706	-0.831	35.129	-0.138	-0.138	0.000	0.000	0.000	0.000
187	C	200	VAL	0	-0.064	-0.029	37.637	0.003	0.003	0.000	0.000	0.000	0.000
188	C	201	TYR	0	-0.037	-0.024	38.809	0.006	0.006	0.000	0.000	0.000	0.000
189	C	202	SER	0	0.013	-0.011	35.692	0.004	0.004	0.000	0.000	0.000	0.000
190	C	203	LEU	0	-0.027	-0.014	37.798	0.001	0.001	0.000	0.000	0.000	0.000
191	C	204	GLY	0	0.066	0.042	39.271	0.005	0.005	0.000	0.000	0.000	0.000
192	C	205	VAL	0	-0.061	-0.020	37.981	0.005	0.005	0.000	0.000	0.000	0.000
193	C	206	VAL	0	-0.014	-0.008	36.276	0.004	0.004	0.000	0.000	0.000	0.000
194	C	207	GLY	0	-0.008	-0.006	39.040	0.005	0.005	0.000	0.000	0.000	0.000
195	C	208	TYR	0	-0.023	-0.047	42.616	0.005	0.005	0.000	0.000	0.000	0.000
196	C	209	GLU	-1	-0.831	-0.888	37.363	-0.079	-0.079	0.000	0.000	0.000	0.000
197	C	210	ALA	0	-0.019	-0.006	41.174	0.004	0.004	0.000	0.000	0.000	0.000
198	C	211	VAL	0	-0.029	-0.016	42.481	0.004	0.004	0.000	0.000	0.000	0.000
199	C	212	SER	0	-0.055	-0.047	44.739	0.004	0.004	0.000	0.000	0.000	0.000
200	C	213	GLY	0	0.005	0.002	43.164	0.004	0.004	0.000	0.000	0.000	0.000
201	C	214	LYS	1	0.906	0.977	41.434	0.051	0.051	0.000	0.000	0.000	0.000
202	C	215	ARG	1	0.954	0.960	34.858	0.082	0.082	0.000	0.000	0.000	0.000
203	C	216	PRO	0	-0.016	-0.002	40.094	0.004	0.004	0.000	0.000	0.000	0.000
204	C	217	PHE	0	0.007	0.005	39.408	0.003	0.003	0.000	0.000	0.000	0.000
205	C	218	ALA	0	-0.031	-0.021	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
206	C	219	GLY	0	0.008	-0.016	37.348	0.002	0.002	0.000	0.000	0.000	0.000
207	C	220	ASP	-1	-0.873	-0.906	35.729	-0.055	-0.055	0.000	0.000	0.000	0.000
208	C	221	GLY	0	0.005	0.017	32.529	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	222	ALA	0	-0.054	-0.043	30.112	0.000	0.000	0.000	0.000	0.000	0.000
210	C	223	LEU	0	0.014	-0.009	31.554	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	224	TPO	-2	-1.711	-1.856	34.131	-0.143	-0.143	0.000	0.000	0.000	0.000
212	C	225	VAL	0	-0.063	-0.037	35.017	0.003	0.003	0.000	0.000	0.000	0.000
213	C	226	ALA	0	0.020	-0.001	34.043	0.001	0.001	0.000	0.000	0.000	0.000
214	C	227	MET	0	0.013	0.006	36.166	0.003	0.003	0.000	0.000	0.000	0.000
215	C	228	LYS	1	0.836	0.932	39.244	0.065	0.065	0.000	0.000	0.000	0.000
216	C	229	HIS	0	0.059	0.050	36.988	0.005	0.005	0.000	0.000	0.000	0.000
217	C	230	ILE	0	-0.033	-0.006	37.915	0.002	0.002	0.000	0.000	0.000	0.000
218	C	231	LYS	1	0.915	0.950	41.843	0.068	0.068	0.000	0.000	0.000	0.000
219	C	232	GLU	-1	-0.900	-0.947	44.177	-0.055	-0.055	0.000	0.000	0.000	0.000
220	C	233	PRO	0	0.008	0.007	45.258	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	234	PRO	0	0.017	0.003	45.343	0.001	0.001	0.000	0.000	0.000	0.000
222	C	235	PRO	0	0.031	0.028	45.543	0.003	0.003	0.000	0.000	0.000	0.000
223	C	236	PRO	0	0.030	0.035	48.656	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	237	LEU	0	-0.006	-0.005	47.087	0.000	0.000	0.000	0.000	0.000	0.000
225	C	238	PRO	0	-0.001	-0.003	49.265	0.002	0.002	0.000	0.000	0.000	0.000
226	C	239	PRO	0	0.046	0.027	52.415	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	240	ASP	-1	-0.816	-0.908	53.325	-0.035	-0.035	0.000	0.000	0.000	0.000
228	C	241	LEU	0	-0.039	-0.005	49.754	0.000	0.000	0.000	0.000	0.000	0.000
229	C	242	PRO	0	0.018	0.001	53.555	0.001	0.001	0.000	0.000	0.000	0.000
230	C	243	PRO	0	0.041	0.011	54.904	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	244	ASN	0	0.046	0.015	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	245	VAL	0	-0.014	-0.008	49.947	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	246	ARG	1	0.867	0.937	50.719	0.038	0.038	0.000	0.000	0.000	0.000
234	C	247	GLU	-1	-0.735	-0.832	51.326	-0.048	-0.048	0.000	0.000	0.000	0.000
235	C	248	LEU	0	-0.029	-0.019	48.246	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	249	ILE	0	-0.009	-0.004	45.392	-0.003	-0.003	0.000	0.000	0.000	0.000
237	C	250	GLU	-1	-0.871	-0.944	46.977	-0.052	-0.052	0.000	0.000	0.000	0.000
238	C	251	ILE	0	-0.050	-0.013	49.065	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	252	THR	0	-0.082	-0.052	44.306	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	253	LEU	0	0.009	0.002	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
241	C	254	VAL	0	-0.018	0.006	45.230	0.001	0.001	0.000	0.000	0.000	0.000
242	C	255	LYS	1	0.877	0.931	43.318	0.070	0.070	0.000	0.000	0.000	0.000
243	C	256	ASN	0	0.032	0.020	44.357	-0.006	-0.006	0.000	0.000	0.000	0.000
244	C	257	PRO	0	0.091	0.039	42.615	0.003	0.003	0.000	0.000	0.000	0.000
245	C	258	ALA	0	-0.014	-0.013	44.746	0.000	0.000	0.000	0.000	0.000	0.000
246	C	259	MET	0	-0.070	-0.030	47.895	0.003	0.003	0.000	0.000	0.000	0.000
247	C	260	ARG	1	0.792	0.900	41.087	0.092	0.092	0.000	0.000	0.000	0.000
248	C	261	TYR	0	-0.033	-0.048	46.250	0.000	0.000	0.000	0.000	0.000	0.000
249	C	262	ARG	1	0.880	0.950	45.276	0.071	0.071	0.000	0.000	0.000	0.000
250	C	263	SER	0	0.018	-0.001	42.668	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	264	GLY	0	0.030	0.009	41.960	0.004	0.004	0.000	0.000	0.000	0.000
252	C	265	GLY	0	0.010	0.001	42.814	0.003	0.003	0.000	0.000	0.000	0.000
253	C	266	PRO	0	-0.008	-0.004	45.832	0.003	0.003	0.000	0.000	0.000	0.000
254	C	267	PHE	0	0.025	0.018	43.287	0.003	0.003	0.000	0.000	0.000	0.000
255	C	268	ALA	0	0.006	0.006	45.004	0.003	0.003	0.000	0.000	0.000	0.000
256	C	269	ASP	-1	-0.875	-0.947	46.845	-0.061	-0.061	0.000	0.000	0.000	0.000
257	C	270	ALA	0	-0.035	-0.018	49.759	0.004	0.004	0.000	0.000	0.000	0.000
258	C	271	VAL	0	-0.001	-0.003	46.292	0.003	0.003	0.000	0.000	0.000	0.000
259	C	272	ALA	0	0.015	0.009	49.687	0.003	0.003	0.000	0.000	0.000	0.000
260	C	273	ALA	0	-0.046	-0.022	51.786	0.003	0.003	0.000	0.000	0.000	0.000
261	C	274	VAL	0	0.033	0.020	52.152	0.003	0.003	0.000	0.000	0.000	0.000
262	C	275	ARG	1	0.779	0.886	48.093	0.058	0.058	0.000	0.000	0.000	0.000
263	C	276	ALA	0	-0.046	-0.020	53.728	0.002	0.002	0.000	0.000	0.000	0.000
264	C	277	GLY	0	0.006	0.016	56.851	0.002	0.002	0.000	0.000	0.000	0.000
265	C	278	ARG	1	0.891	0.947	57.364	0.046	0.046	0.000	0.000	0.000	0.000
266	C	279	ARG	1	0.839	0.881	57.020	0.041	0.041	0.000	0.000	0.000	0.000
267	C	280	PRO	0	-0.022	0.003	52.851	0.000	0.000	0.000	0.000	0.000	0.000
268	C	281	PRO	0	0.004	0.010	53.563	0.001	0.001	0.000	0.000	0.000	0.000
269	C	282	ARG	1	0.997	0.994	53.728	0.045	0.045	0.000	0.000	0.000	0.000
270	C	283	PRO	0	0.010	0.005	50.470	0.000	0.000	0.000	0.000	0.000	0.000
271	C	284	SER	0	-0.023	-0.003	52.304	0.003	0.003	0.000	0.000	0.000	0.000
272	C	285	GLN	0	0.025	0.002	52.858	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	286	THR	0	-0.007	-0.008	49.710	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	287	PRO	0	0.007	0.012	50.828	0.002	0.002	0.000	0.000	0.000	0.000
275	C	288	PRO	0	0.004	0.004	51.901	-0.003	-0.003	0.000	0.000	0.000	0.000
276	C	289	PRO	0	0.011	0.016	49.025	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)