FMO DATABASE

FMODB ID: 17MGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3563021.935169
FMO2-HF: Nuclear repulsion	3458098.761277
FMO2-HF: Total energy	-104923.173892
FMO2-MP2: Total energy	-105228.551741

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.
-1.664	-0.554	-0.013	-0.511	-0.586	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 : -0.022 / 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	C	4	ARG	1	0.897	0.918	3.827	-1.408	-0.298	-0.013	-0.511	-0.586	0.003
4	C	5	VAL	0	-0.035	-0.017	6.828	0.124	0.124	0.000	0.000	0.000	0.000
5	C	6	GLY	0	-0.003	-0.004	6.892	0.099	0.099	0.000	0.000	0.000	0.000
6	C	7	VAL	0	0.020	0.017	5.981	0.006	0.006	0.000	0.000	0.000	0.000
7	C	8	THR	0	-0.019	-0.019	8.468	0.118	0.118	0.000	0.000	0.000	0.000
8	C	9	LEU	0	0.025	0.008	10.763	-0.027	-0.027	0.000	0.000	0.000	0.000
9	C	10	SER	0	0.019	0.002	13.335	0.048	0.048	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.024	0.030	14.543	0.028	0.028	0.000	0.000	0.000	0.000
11	C	12	ARG	1	0.758	0.866	15.828	0.112	0.112	0.000	0.000	0.000	0.000
12	C	13	TYR	0	-0.013	-0.039	16.087	0.025	0.025	0.000	0.000	0.000	0.000
13	C	14	ARG	1	0.927	0.980	11.956	-0.017	-0.017	0.000	0.000	0.000	0.000
14	C	15	LEU	0	-0.017	0.005	10.201	0.072	0.072	0.000	0.000	0.000	0.000
15	C	16	GLN	0	-0.008	-0.007	11.677	0.024	0.024	0.000	0.000	0.000	0.000
16	C	17	ARG	1	0.895	0.937	13.485	0.006	0.006	0.000	0.000	0.000	0.000
17	C	18	LEU	0	0.011	0.028	13.855	-0.030	-0.030	0.000	0.000	0.000	0.000
18	C	19	ILE	0	-0.065	-0.031	15.651	0.017	0.017	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.028	0.007	18.831	0.010	0.010	0.000	0.000	0.000	0.000
20	C	21	THR	0	0.018	-0.006	17.096	-0.014	-0.014	0.000	0.000	0.000	0.000
21	C	22	GLY	0	-0.014	-0.006	18.566	0.006	0.006	0.000	0.000	0.000	0.000
22	C	23	GLY	0	-0.002	0.005	18.904	0.002	0.002	0.000	0.000	0.000	0.000
23	C	24	MET	0	0.040	0.031	19.767	0.005	0.005	0.000	0.000	0.000	0.000
24	C	25	GLY	0	0.055	0.008	16.274	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	26	GLN	0	-0.038	0.001	12.296	-0.031	-0.031	0.000	0.000	0.000	0.000
26	C	27	VAL	0	0.024	0.009	16.062	-0.018	-0.018	0.000	0.000	0.000	0.000
27	C	28	TRP	0	0.026	-0.007	10.388	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.768	-0.855	16.258	0.017	0.017	0.000	0.000	0.000	0.000
29	C	30	ALA	0	0.001	-0.009	15.836	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	31	VAL	0	-0.015	-0.008	16.463	0.019	0.019	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.747	-0.859	17.590	-0.090	-0.090	0.000	0.000	0.000	0.000
32	C	33	ASN	0	-0.041	-0.037	16.072	0.020	0.020	0.000	0.000	0.000	0.000
33	C	34	ARG	1	0.935	0.976	20.087	0.092	0.092	0.000	0.000	0.000	0.000
34	C	35	LEU	0	-0.006	-0.003	23.492	0.005	0.005	0.000	0.000	0.000	0.000
35	C	36	GLY	0	0.048	0.037	22.868	0.006	0.006	0.000	0.000	0.000	0.000
36	C	37	ARG	1	0.817	0.919	23.415	0.052	0.052	0.000	0.000	0.000	0.000
37	C	38	ARG	1	0.907	0.931	20.326	-0.023	-0.023	0.000	0.000	0.000	0.000
38	C	39	VAL	0	-0.038	-0.022	19.787	0.003	0.003	0.000	0.000	0.000	0.000
39	C	40	ALA	0	0.019	0.010	20.049	0.001	0.001	0.000	0.000	0.000	0.000
40	C	41	VAL	0	0.003	-0.007	15.984	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	42	LYS	1	0.847	0.934	17.082	0.029	0.029	0.000	0.000	0.000	0.000
42	C	43	VAL	0	0.009	0.000	11.464	-0.004	-0.004	0.000	0.000	0.000	0.000
43	C	44	LEU	0	-0.010	-0.003	14.932	0.019	0.019	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.845	0.899	14.178	-0.085	-0.085	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.056	0.010	12.033	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.822	-0.878	14.096	0.067	0.067	0.000	0.000	0.000	0.000
47	C	48	PHE	0	-0.007	-0.005	17.324	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	49	SER	0	-0.007	-0.007	15.844	-0.012	-0.012	0.000	0.000	0.000	0.000
49	C	50	SER	0	-0.043	-0.022	16.452	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.840	-0.916	18.581	-0.008	-0.008	0.000	0.000	0.000	0.000
51	C	52	PRO	0	-0.014	-0.019	22.301	-0.007	-0.007	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.821	-0.887	24.120	-0.017	-0.017	0.000	0.000	0.000	0.000
53	C	54	PHE	0	-0.002	0.014	20.191	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	55	ILE	0	-0.024	-0.020	20.023	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.879	-0.925	23.110	-0.045	-0.045	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.838	0.883	26.742	0.013	0.013	0.000	0.000	0.000	0.000
57	C	58	PHE	0	-0.013	-0.004	21.003	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	59	ARG	1	0.800	0.866	21.500	0.059	0.059	0.000	0.000	0.000	0.000
59	C	60	ALA	0	-0.026	-0.007	25.891	0.000	0.000	0.000	0.000	0.000	0.000
60	C	61	GLU	-1	-0.739	-0.835	28.025	-0.017	-0.017	0.000	0.000	0.000	0.000
61	C	62	ALA	0	-0.011	0.000	25.062	0.001	0.001	0.000	0.000	0.000	0.000
62	C	63	ARG	1	0.900	0.948	27.099	0.044	0.044	0.000	0.000	0.000	0.000
63	C	64	THR	0	0.055	0.020	29.562	0.001	0.001	0.000	0.000	0.000	0.000
64	C	65	THR	0	-0.053	-0.051	28.810	0.003	0.003	0.000	0.000	0.000	0.000
65	C	66	ALA	0	-0.039	-0.015	28.077	0.001	0.001	0.000	0.000	0.000	0.000
66	C	67	MET	0	-0.074	-0.024	30.010	0.001	0.001	0.000	0.000	0.000	0.000
67	C	68	LEU	0	-0.045	-0.001	33.172	0.003	0.003	0.000	0.000	0.000	0.000
68	C	69	ASN	0	0.008	0.004	34.052	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	70	HIS	0	0.048	0.007	36.160	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	PRO	0	0.021	0.019	36.194	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	72	GLY	0	0.018	-0.002	36.296	0.000	0.000	0.000	0.000	0.000	0.000
72	C	73	ILE	0	-0.022	-0.006	32.133	0.001	0.001	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.069	-0.022	28.854	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	75	SER	0	0.016	-0.010	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	76	VAL	0	0.011	0.005	25.106	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	77	HIS	0	-0.007	0.000	24.897	0.000	0.000	0.000	0.000	0.000	0.000
77	C	78	ASP	-1	-0.781	-0.882	22.288	-0.085	-0.085	0.000	0.000	0.000	0.000
78	C	79	TYR	0	0.001	0.002	21.053	0.003	0.003	0.000	0.000	0.000	0.000
79	C	80	GLY	0	0.026	0.029	19.596	0.001	0.001	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.767	-0.842	16.391	-0.085	-0.085	0.000	0.000	0.000	0.000
81	C	82	SER	0	-0.015	-0.017	11.385	0.008	0.008	0.000	0.000	0.000	0.000
82	C	83	GLN	0	-0.004	0.003	10.090	0.008	0.008	0.000	0.000	0.000	0.000
83	C	84	MET	0	-0.040	-0.010	6.676	-0.052	-0.052	0.000	0.000	0.000	0.000
84	C	85	ASN	0	-0.004	0.002	5.673	-0.304	-0.304	0.000	0.000	0.000	0.000
85	C	86	GLY	0	0.042	0.013	6.112	0.119	0.119	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.828	-0.890	4.844	-0.516	-0.516	0.000	0.000	0.000	0.000
87	C	88	GLY	0	0.023	0.021	6.602	0.001	0.001	0.000	0.000	0.000	0.000
88	C	89	ARG	1	0.843	0.899	10.297	0.026	0.026	0.000	0.000	0.000	0.000
89	C	90	THR	0	0.024	0.009	11.115	0.017	0.017	0.000	0.000	0.000	0.000
90	C	91	ALA	0	-0.006	0.007	13.728	-0.029	-0.029	0.000	0.000	0.000	0.000
91	C	92	TYR	0	-0.037	-0.041	15.174	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	LEU	0	0.037	0.015	17.224	0.011	0.011	0.000	0.000	0.000	0.000
93	C	94	VAL	0	-0.032	-0.017	19.318	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	95	MET	0	-0.005	-0.013	21.309	0.010	0.010	0.000	0.000	0.000	0.000
95	C	96	GLU	-1	-0.812	-0.897	24.010	-0.018	-0.018	0.000	0.000	0.000	0.000
96	C	97	LEU	0	-0.038	-0.009	22.308	0.001	0.001	0.000	0.000	0.000	0.000
97	C	98	VAL	0	0.004	-0.005	25.548	0.003	0.003	0.000	0.000	0.000	0.000
98	C	99	ASN	0	0.007	0.007	28.511	0.003	0.003	0.000	0.000	0.000	0.000
99	C	100	GLY	0	0.018	-0.008	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	GLU	-1	-0.778	-0.819	30.830	0.019	0.019	0.000	0.000	0.000	0.000
101	C	102	PRO	0	0.006	0.013	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	103	LEU	0	0.087	0.026	32.243	0.002	0.002	0.000	0.000	0.000	0.000
103	C	104	ASN	0	0.030	0.002	29.650	0.000	0.000	0.000	0.000	0.000	0.000
104	C	105	SER	0	-0.083	-0.056	31.876	0.003	0.003	0.000	0.000	0.000	0.000
105	C	106	VAL	0	0.052	0.022	33.815	0.001	0.001	0.000	0.000	0.000	0.000
106	C	107	LEU	0	0.019	0.007	37.287	0.000	0.000	0.000	0.000	0.000	0.000
107	C	108	LYS	1	0.866	0.954	32.108	-0.025	-0.025	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.777	0.869	36.209	-0.016	-0.016	0.000	0.000	0.000	0.000
109	C	110	THR	0	-0.031	-0.026	39.237	0.000	0.000	0.000	0.000	0.000	0.000
110	C	111	GLY	0	0.029	0.030	41.218	0.000	0.000	0.000	0.000	0.000	0.000
111	C	112	ARG	1	0.770	0.861	42.646	-0.010	-0.010	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.011	0.000	41.187	0.000	0.000	0.000	0.000	0.000	0.000
113	C	114	SER	0	0.011	0.010	45.347	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	LEU	0	0.051	0.015	47.922	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	ARG	1	0.900	0.945	49.481	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	117	HIS	0	0.084	0.033	44.865	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.011	0.011	44.484	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	LEU	0	0.004	-0.012	45.047	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	120	ASP	-1	-0.803	-0.878	45.177	0.001	0.001	0.000	0.000	0.000	0.000
120	C	121	MET	0	0.008	0.009	40.751	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	LEU	0	0.024	0.023	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	123	GLU	-1	-0.792	-0.874	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	124	GLN	0	-0.004	-0.011	41.227	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	125	THR	0	-0.007	-0.018	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	126	GLY	0	0.032	0.012	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.782	0.847	41.923	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	ALA	0	0.000	0.006	37.423	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	129	LEU	0	0.011	0.004	35.827	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	130	GLN	0	0.020	0.041	38.469	0.000	0.000	0.000	0.000	0.000	0.000
130	C	131	ILE	0	0.000	0.000	38.287	0.000	0.000	0.000	0.000	0.000	0.000
131	C	132	ALA	0	0.053	0.028	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	133	HIS	0	-0.029	-0.043	36.911	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	ALA	0	-0.064	-0.031	39.394	0.000	0.000	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.016	0.002	37.049	0.000	0.000	0.000	0.000	0.000	0.000
135	C	136	GLY	0	-0.012	0.010	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	137	LEU	0	-0.038	-0.005	31.711	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	VAL	0	-0.005	-0.027	33.645	0.002	0.002	0.000	0.000	0.000	0.000
138	C	139	HIS	0	-0.072	-0.025	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.787	0.846	30.034	0.012	0.012	0.000	0.000	0.000	0.000
140	C	141	ASP	-1	-0.843	-0.892	28.294	0.004	0.004	0.000	0.000	0.000	0.000
141	C	142	VAL	0	0.006	0.004	31.009	0.000	0.000	0.000	0.000	0.000	0.000
142	C	143	LYS	1	0.846	0.898	28.002	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	144	PRO	0	0.037	0.010	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	145	GLY	0	-0.044	-0.019	29.828	0.000	0.000	0.000	0.000	0.000	0.000
145	C	146	ASN	0	-0.023	-0.007	27.011	0.000	0.000	0.000	0.000	0.000	0.000
146	C	147	ILE	0	0.030	0.028	30.474	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	LEU	0	-0.012	-0.007	28.923	0.002	0.002	0.000	0.000	0.000	0.000
148	C	149	ILE	0	-0.004	0.002	33.305	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	150	THR	0	0.013	0.003	34.645	0.001	0.001	0.000	0.000	0.000	0.000
150	C	151	PRO	0	0.023	-0.006	35.290	0.001	0.001	0.000	0.000	0.000	0.000
151	C	152	THR	0	-0.017	-0.009	38.214	0.000	0.000	0.000	0.000	0.000	0.000
152	C	153	GLY	0	0.033	0.024	39.879	0.000	0.000	0.000	0.000	0.000	0.000
153	C	154	GLN	0	-0.092	-0.035	38.159	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.019	-0.005	36.989	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	LYS	1	0.841	0.923	32.231	0.010	0.010	0.000	0.000	0.000	0.000
156	C	157	ILE	0	-0.014	0.008	32.015	0.001	0.001	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.019	-0.029	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	159	ASP	-1	-0.881	-0.949	24.045	-0.015	-0.015	0.000	0.000	0.000	0.000
159	C	160	PHE	0	0.099	0.043	26.513	0.003	0.003	0.000	0.000	0.000	0.000
160	C	161	GLY	0	0.027	0.020	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	162	ILE	0	-0.055	-0.022	24.502	0.001	0.001	0.000	0.000	0.000	0.000
162	C	163	ALA	0	0.016	0.028	24.403	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	176	MET	0	0.031	0.009	22.609	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	177	VAL	0	0.010	0.003	24.726	0.002	0.002	0.000	0.000	0.000	0.000
165	C	178	MET	0	0.035	0.014	27.949	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	179	GLY	0	0.034	0.007	29.600	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	180	THR	0	-0.011	-0.012	27.635	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	181	ALA	0	0.027	0.012	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	182	GLN	0	-0.020	-0.021	33.500	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	183	TYR	0	-0.055	-0.066	33.494	0.000	0.000	0.000	0.000	0.000	0.000
171	C	184	ILE	0	-0.030	0.032	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	185	ALA	0	0.043	0.023	35.548	0.000	0.000	0.000	0.000	0.000	0.000
173	C	186	PRO	0	-0.012	-0.009	37.915	0.001	0.001	0.000	0.000	0.000	0.000
174	C	187	GLU	-1	-0.714	-0.839	38.820	0.003	0.003	0.000	0.000	0.000	0.000
175	C	188	GLN	0	0.026	0.014	33.003	0.001	0.001	0.000	0.000	0.000	0.000
176	C	189	ALA	0	-0.043	-0.021	35.181	0.001	0.001	0.000	0.000	0.000	0.000
177	C	190	LEU	0	-0.070	-0.046	36.424	0.001	0.001	0.000	0.000	0.000	0.000
178	C	191	GLY	0	-0.014	0.009	35.143	0.000	0.000	0.000	0.000	0.000	0.000
179	C	192	HIS	0	-0.058	-0.016	35.979	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	193	ASP	-1	-0.870	-0.936	34.472	-0.004	-0.004	0.000	0.000	0.000	0.000
181	C	194	ALA	0	-0.078	-0.031	34.642	0.001	0.001	0.000	0.000	0.000	0.000
182	C	195	SER	0	0.017	-0.001	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	196	PRO	0	0.068	0.019	38.652	0.001	0.001	0.000	0.000	0.000	0.000
184	C	197	ALA	0	0.038	0.021	39.890	0.001	0.001	0.000	0.000	0.000	0.000
185	C	198	SER	0	-0.039	-0.047	37.374	0.001	0.001	0.000	0.000	0.000	0.000
186	C	199	ASP	-1	-0.734	-0.845	35.547	-0.004	-0.004	0.000	0.000	0.000	0.000
187	C	200	VAL	0	-0.047	-0.016	38.085	0.001	0.001	0.000	0.000	0.000	0.000
188	C	201	TYR	0	-0.030	-0.030	39.624	0.001	0.001	0.000	0.000	0.000	0.000
189	C	202	SER	0	0.001	-0.017	36.364	0.001	0.001	0.000	0.000	0.000	0.000
190	C	203	LEU	0	-0.024	-0.014	38.489	0.001	0.001	0.000	0.000	0.000	0.000
191	C	204	GLY	0	0.071	0.043	39.856	0.001	0.001	0.000	0.000	0.000	0.000
192	C	205	VAL	0	-0.066	-0.022	38.892	0.001	0.001	0.000	0.000	0.000	0.000
193	C	206	VAL	0	-0.016	-0.008	36.895	0.001	0.001	0.000	0.000	0.000	0.000
194	C	207	GLY	0	-0.006	-0.004	39.796	0.001	0.001	0.000	0.000	0.000	0.000
195	C	208	TYR	0	-0.025	-0.049	43.410	0.001	0.001	0.000	0.000	0.000	0.000
196	C	209	GLU	-1	-0.783	-0.844	38.315	0.015	0.015	0.000	0.000	0.000	0.000
197	C	210	ALA	0	-0.022	-0.006	41.855	0.001	0.001	0.000	0.000	0.000	0.000
198	C	211	VAL	0	0.000	-0.001	43.222	0.000	0.000	0.000	0.000	0.000	0.000
199	C	212	SER	0	-0.052	-0.043	45.858	0.000	0.000	0.000	0.000	0.000	0.000
200	C	213	GLY	0	0.008	0.008	43.951	0.000	0.000	0.000	0.000	0.000	0.000
201	C	214	LYS	1	0.904	0.975	42.378	-0.010	-0.010	0.000	0.000	0.000	0.000
202	C	215	ARG	1	0.896	0.924	36.292	-0.018	-0.018	0.000	0.000	0.000	0.000
203	C	216	PRO	0	-0.026	0.001	41.059	0.000	0.000	0.000	0.000	0.000	0.000
204	C	217	PHE	0	0.007	-0.002	40.636	0.000	0.000	0.000	0.000	0.000	0.000
205	C	218	ALA	0	-0.005	-0.008	39.233	0.001	0.001	0.000	0.000	0.000	0.000
206	C	219	GLY	0	0.027	-0.016	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	220	ASP	-1	-0.302	-0.362	36.902	0.024	0.024	0.000	0.000	0.000	0.000
208	C	221	GLY	0	0.236	0.269	33.903	0.002	0.002	0.000	0.000	0.000	0.000
209	C	222	ALA	0	0.020	0.002	31.513	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	223	LEU	0	0.004	0.000	32.702	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	224	TPO	0	-0.794	-0.831	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	225	VAL	0	-0.006	0.008	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	226	ALA	0	0.037	0.012	35.232	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	227	MET	0	0.010	0.004	37.368	-0.002	-0.002	0.000	0.000	0.000	0.000
215	C	228	LYS	1	0.763	0.879	40.494	-0.015	-0.015	0.000	0.000	0.000	0.000
216	C	229	HIS	0	0.062	0.054	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
217	C	230	ILE	0	-0.024	0.009	39.071	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	231	LYS	1	0.915	0.952	42.912	-0.012	-0.012	0.000	0.000	0.000	0.000
219	C	232	GLU	-1	-0.805	-0.872	45.382	0.012	0.012	0.000	0.000	0.000	0.000
220	C	233	PRO	0	0.030	0.016	46.380	0.000	0.000	0.000	0.000	0.000	0.000
221	C	234	PRO	0	0.012	0.001	46.270	0.001	0.001	0.000	0.000	0.000	0.000
222	C	235	PRO	0	0.018	0.021	46.823	0.000	0.000	0.000	0.000	0.000	0.000
223	C	236	PRO	0	0.038	0.041	49.806	0.000	0.000	0.000	0.000	0.000	0.000
224	C	237	LEU	0	-0.009	-0.005	47.976	0.001	0.001	0.000	0.000	0.000	0.000
225	C	238	PRO	0	0.007	0.003	50.364	0.000	0.000	0.000	0.000	0.000	0.000
226	C	239	PRO	0	0.045	0.035	53.449	0.000	0.000	0.000	0.000	0.000	0.000
227	C	240	ASP	-1	-0.817	-0.901	54.157	0.008	0.008	0.000	0.000	0.000	0.000
228	C	241	LEU	0	-0.023	0.004	50.760	0.000	0.000	0.000	0.000	0.000	0.000
229	C	242	PRO	0	0.034	0.007	54.334	0.000	0.000	0.000	0.000	0.000	0.000
230	C	243	PRO	0	0.032	0.007	55.666	0.000	0.000	0.000	0.000	0.000	0.000
231	C	244	ASN	0	0.031	0.011	56.367	0.000	0.000	0.000	0.000	0.000	0.000
232	C	245	VAL	0	0.001	-0.002	50.554	0.000	0.000	0.000	0.000	0.000	0.000
233	C	246	ARG	1	0.839	0.916	51.420	-0.006	-0.006	0.000	0.000	0.000	0.000
234	C	247	GLU	-1	-0.748	-0.835	52.114	0.003	0.003	0.000	0.000	0.000	0.000
235	C	248	LEU	0	-0.026	-0.015	49.001	0.000	0.000	0.000	0.000	0.000	0.000
236	C	249	ILE	0	0.003	0.003	46.226	0.000	0.000	0.000	0.000	0.000	0.000
237	C	250	GLU	-1	-0.872	-0.946	47.731	0.006	0.006	0.000	0.000	0.000	0.000
238	C	251	ILE	0	-0.033	-0.007	49.849	0.000	0.000	0.000	0.000	0.000	0.000
239	C	252	THR	0	-0.069	-0.047	44.872	0.000	0.000	0.000	0.000	0.000	0.000
240	C	253	LEU	0	-0.014	-0.007	43.346	0.000	0.000	0.000	0.000	0.000	0.000
241	C	254	VAL	0	-0.018	0.004	46.033	0.001	0.001	0.000	0.000	0.000	0.000
242	C	255	LYS	1	0.859	0.908	44.188	-0.009	-0.009	0.000	0.000	0.000	0.000
243	C	256	ASN	0	0.022	0.017	45.136	0.000	0.000	0.000	0.000	0.000	0.000
244	C	257	PRO	0	0.097	0.036	43.179	0.000	0.000	0.000	0.000	0.000	0.000
245	C	258	ALA	0	-0.005	-0.006	45.327	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	259	MET	0	-0.066	-0.032	48.388	0.000	0.000	0.000	0.000	0.000	0.000
247	C	260	ARG	1	0.780	0.892	41.588	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	261	TYR	0	-0.018	-0.046	46.632	0.000	0.000	0.000	0.000	0.000	0.000
249	C	262	ARG	1	0.882	0.951	45.649	0.001	0.001	0.000	0.000	0.000	0.000
250	C	263	SER	0	0.004	-0.020	42.880	0.000	0.000	0.000	0.000	0.000	0.000
251	C	264	GLY	0	0.024	0.006	42.130	0.001	0.001	0.000	0.000	0.000	0.000
252	C	265	GLY	0	0.017	0.007	43.009	0.001	0.001	0.000	0.000	0.000	0.000
253	C	266	PRO	0	-0.002	-0.006	45.922	0.001	0.001	0.000	0.000	0.000	0.000
254	C	267	PHE	0	0.025	0.018	43.791	0.001	0.001	0.000	0.000	0.000	0.000
255	C	268	ALA	0	0.008	0.007	45.166	0.001	0.001	0.000	0.000	0.000	0.000
256	C	269	ASP	-1	-0.845	-0.920	47.069	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	270	ALA	0	-0.037	-0.014	50.179	0.000	0.000	0.000	0.000	0.000	0.000
258	C	271	VAL	0	-0.007	-0.007	46.585	0.001	0.001	0.000	0.000	0.000	0.000
259	C	272	ALA	0	0.014	0.012	50.053	0.000	0.000	0.000	0.000	0.000	0.000
260	C	273	ALA	0	-0.052	-0.027	52.037	0.000	0.000	0.000	0.000	0.000	0.000
261	C	274	VAL	0	0.034	0.021	52.622	0.000	0.000	0.000	0.000	0.000	0.000
262	C	275	ARG	1	0.718	0.842	48.125	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	276	ALA	0	-0.035	-0.019	54.100	0.000	0.000	0.000	0.000	0.000	0.000
264	C	277	GLY	0	0.013	0.022	57.249	0.000	0.000	0.000	0.000	0.000	0.000
265	C	278	ARG	1	0.897	0.952	57.284	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	279	ARG	1	0.838	0.874	57.480	-0.003	-0.003	0.000	0.000	0.000	0.000
267	C	280	PRO	0	-0.008	0.005	53.379	0.000	0.000	0.000	0.000	0.000	0.000
268	C	281	PRO	0	0.014	0.013	54.009	0.000	0.000	0.000	0.000	0.000	0.000
269	C	282	ARG	1	0.992	1.001	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	283	PRO	0	0.005	0.003	50.901	0.000	0.000	0.000	0.000	0.000	0.000
271	C	284	SER	0	-0.017	0.001	52.579	0.000	0.000	0.000	0.000	0.000	0.000
272	C	285	GLN	0	0.018	-0.001	53.183	0.000	0.000	0.000	0.000	0.000	0.000
273	C	286	THR	0	0.000	-0.003	50.245	0.000	0.000	0.000	0.000	0.000	0.000
274	C	287	PRO	0	0.005	0.008	51.083	0.000	0.000	0.000	0.000	0.000	0.000
275	C	288	PRO	0	-0.004	0.002	52.126	0.000	0.000	0.000	0.000	0.000	0.000
276	C	289	PRO	0	0.013	0.016	49.055	0.000	0.000	0.000	0.000	0.000	0.000

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