FMO DATABASE

FMODB ID: 85RYY

Calculation Name: 2QG5-B-Xray372

Preferred Name: Calcium/calmodulin-dependent protein kinase with a kinase domain and 4 calmodulin like EF hands

Target Type: SINGLE PROTEIN

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 2QG5

Chain ID: B

ChEMBL ID: CHEMBL4295844

UniProt ID: Q5CYL9

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	285
LigandCharge	SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4164338.347719
FMO2-HF: Nuclear repulsion	4047921.472384
FMO2-HF: Total energy	-116416.875335
FMO2-MP2: Total energy	-116754.29043

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:3:HIS)

Summations of interaction energy for fragment #1(B:3:HIS)

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.
-9.298	-3.035	2.241	-2.963	-5.541	-0.002

Interaction energy analysis for fragmet #1(B:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.017

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	5	HIS	1	0.851	0.937	2.216	-5.713	-2.637	1.919	-1.829	-3.166	0.001
4	B	6	HIS	0	0.092	0.059	5.858	-0.689	-0.689	0.000	0.000	0.000	0.000
5	B	7	HIS	0	0.113	0.033	9.654	0.150	0.150	0.000	0.000	0.000	0.000
6	B	8	SER	0	-0.119	-0.072	12.681	-0.097	-0.097	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.044	0.003	15.345	0.067	0.067	0.000	0.000	0.000	0.000
8	B	10	GLY	0	-0.014	0.017	17.450	-0.063	-0.063	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.891	0.945	19.969	-0.397	-0.397	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.880	-0.944	16.034	0.670	0.670	0.000	0.000	0.000	0.000
11	B	13	ASN	0	-0.002	-0.005	18.438	-0.030	-0.030	0.000	0.000	0.000	0.000
12	B	14	LEU	0	-0.017	0.000	11.588	0.001	0.001	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.021	0.012	12.490	-0.078	-0.078	0.000	0.000	0.000	0.000
14	B	16	PHE	0	-0.041	-0.033	8.238	-0.077	-0.077	0.000	0.000	0.000	0.000
15	B	17	GLN	0	0.019	0.004	10.290	0.122	0.122	0.000	0.000	0.000	0.000
16	B	18	GLY	0	0.001	0.002	8.588	0.081	0.081	0.000	0.000	0.000	0.000
17	B	19	SER	0	-0.011	0.004	6.070	0.311	0.311	0.000	0.000	0.000	0.000
18	B	20	THR	0	-0.024	0.002	2.893	-2.019	-1.169	0.141	-0.263	-0.728	0.001
19	B	21	LYS	1	0.930	0.970	5.553	-0.431	-0.431	0.000	0.000	0.000	0.000
20	B	22	GLY	0	-0.072	-0.042	7.399	0.536	0.536	0.000	0.000	0.000	0.000
21	B	23	ASP	-1	-0.851	-0.921	8.796	0.693	0.693	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.081	0.046	9.506	0.059	0.059	0.000	0.000	0.000	0.000
23	B	25	ASN	0	0.028	0.003	10.537	-0.113	-0.113	0.000	0.000	0.000	0.000
24	B	26	GLN	0	-0.102	-0.039	10.673	-0.062	-0.062	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.046	-0.034	6.951	0.303	0.303	0.000	0.000	0.000	0.000
26	B	28	TYR	0	-0.045	-0.025	7.536	-0.215	-0.215	0.000	0.000	0.000	0.000
27	B	29	THR	0	-0.066	-0.031	12.518	0.078	0.078	0.000	0.000	0.000	0.000
28	B	30	LEU	0	0.016	0.006	14.031	-0.045	-0.045	0.000	0.000	0.000	0.000
29	B	31	GLU	-1	-0.921	-0.960	17.431	0.090	0.090	0.000	0.000	0.000	0.000
30	B	32	ASN	0	-0.039	-0.026	20.764	0.008	0.008	0.000	0.000	0.000	0.000
31	B	33	THR	0	0.030	0.004	21.323	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	34	ILE	0	0.004	0.009	18.915	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	35	GLY	0	0.044	0.021	22.185	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.946	0.974	21.731	-0.095	-0.095	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.019	0.016	23.563	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	38	SER	0	-0.015	-0.011	24.803	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	TRP	0	0.050	0.036	18.822	0.010	0.010	0.000	0.000	0.000	0.000
38	B	40	GLY	0	-0.012	0.001	19.442	0.019	0.019	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.943	-0.995	18.804	0.149	0.149	0.000	0.000	0.000	0.000
40	B	42	VAL	0	-0.014	0.003	16.432	0.008	0.008	0.000	0.000	0.000	0.000
41	B	43	LYS	1	0.903	0.967	16.918	-0.154	-0.154	0.000	0.000	0.000	0.000
42	B	44	ILE	0	-0.026	-0.008	16.645	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	45	ALA	0	0.015	0.002	13.294	0.033	0.033	0.000	0.000	0.000	0.000
44	B	46	VAL	0	-0.037	-0.013	14.706	-0.052	-0.052	0.000	0.000	0.000	0.000
45	B	47	GLN	0	0.032	0.010	9.148	0.182	0.182	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.928	0.959	12.539	-0.312	-0.312	0.000	0.000	0.000	0.000
47	B	49	GLY	0	0.013	0.015	13.336	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	50	THR	0	0.008	-0.011	13.181	0.002	0.002	0.000	0.000	0.000	0.000
49	B	51	ARG	1	0.936	0.969	15.890	-0.020	-0.020	0.000	0.000	0.000	0.000
50	B	52	ILE	0	0.034	0.030	13.820	0.002	0.002	0.000	0.000	0.000	0.000
51	B	53	ARG	1	0.965	0.988	15.448	0.037	0.037	0.000	0.000	0.000	0.000
52	B	54	ARG	1	0.926	0.964	8.769	0.513	0.513	0.000	0.000	0.000	0.000
53	B	55	ALA	0	0.036	0.030	13.498	0.052	0.052	0.000	0.000	0.000	0.000
54	B	56	ALA	0	-0.011	-0.002	12.195	-0.054	-0.054	0.000	0.000	0.000	0.000
55	B	57	LYS	1	0.960	0.984	12.631	-0.048	-0.048	0.000	0.000	0.000	0.000
56	B	58	LYS	1	0.935	0.984	13.234	-0.236	-0.236	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.004	-0.013	14.162	-0.027	-0.027	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.015	0.015	16.348	0.043	0.043	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.776	0.820	14.175	-0.669	-0.669	0.000	0.000	0.000	0.000
60	B	62	TYR	0	-0.009	0.000	19.010	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	63	PHE	0	-0.001	0.005	19.977	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	64	VAL	0	-0.069	-0.015	16.939	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	65	GLU	-1	-0.897	-0.949	20.096	0.198	0.198	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.888	-0.941	21.309	0.260	0.260	0.000	0.000	0.000	0.000
65	B	67	VAL	0	0.026	0.000	16.900	0.019	0.019	0.000	0.000	0.000	0.000
66	B	68	ASP	-1	-0.883	-0.961	16.783	0.456	0.456	0.000	0.000	0.000	0.000
67	B	69	ARG	1	0.873	0.932	17.416	-0.225	-0.225	0.000	0.000	0.000	0.000
68	B	70	PHE	0	0.060	0.039	13.143	0.011	0.011	0.000	0.000	0.000	0.000
69	B	71	LYS	1	0.918	0.960	12.662	-0.614	-0.614	0.000	0.000	0.000	0.000
70	B	72	GLN	0	-0.060	-0.020	12.372	0.064	0.064	0.000	0.000	0.000	0.000
71	B	73	GLU	-1	-0.912	-0.954	13.807	0.293	0.293	0.000	0.000	0.000	0.000
72	B	74	ILE	0	0.048	0.011	8.374	0.000	0.000	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.939	-0.988	8.470	1.720	1.720	0.000	0.000	0.000	0.000
74	B	76	ILE	0	-0.068	-0.036	10.265	0.055	0.055	0.000	0.000	0.000	0.000
75	B	77	MET	0	-0.012	-0.013	10.296	-0.024	-0.024	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.933	0.989	5.051	-3.142	-3.142	0.000	0.000	0.000	0.000
77	B	79	SER	0	-0.113	-0.047	7.159	0.184	0.184	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.041	-0.014	9.690	-0.156	-0.156	0.000	0.000	0.000	0.000
79	B	81	ASP	-1	-0.861	-0.939	10.095	-0.276	-0.276	0.000	0.000	0.000	0.000
80	B	82	HIS	0	0.054	0.013	11.943	-0.038	-0.038	0.000	0.000	0.000	0.000
81	B	83	PRO	0	-0.013	-0.004	15.304	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.006	0.004	17.237	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.043	-0.012	13.845	0.023	0.023	0.000	0.000	0.000	0.000
84	B	86	ILE	0	-0.030	0.001	12.935	-0.030	-0.030	0.000	0.000	0.000	0.000
85	B	87	ARG	1	0.859	0.942	9.651	0.246	0.246	0.000	0.000	0.000	0.000
86	B	88	LEU	0	0.012	0.003	6.102	-0.056	-0.056	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.072	-0.046	5.524	0.176	0.176	0.000	0.000	0.000	0.000
88	B	90	GLU	-1	-0.842	-0.934	2.782	-3.932	-1.896	0.179	-0.818	-1.397	-0.004
89	B	91	THR	0	-0.030	0.001	3.620	1.679	1.980	0.002	-0.053	-0.250	0.000
90	B	92	PHE	0	-0.024	-0.012	5.546	0.341	0.341	0.000	0.000	0.000	0.000
91	B	93	GLU	-1	-0.733	-0.853	8.028	0.786	0.786	0.000	0.000	0.000	0.000
92	B	94	ASP	-1	-0.750	-0.869	11.086	0.768	0.768	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.013	-0.022	14.134	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	96	THR	0	-0.047	-0.018	17.411	-0.031	-0.031	0.000	0.000	0.000	0.000
95	B	97	ASP	-1	-0.857	-0.919	15.486	0.298	0.298	0.000	0.000	0.000	0.000
96	B	98	ILE	0	0.005	0.005	10.452	0.109	0.109	0.000	0.000	0.000	0.000
97	B	99	TYR	0	-0.033	-0.023	10.380	-0.101	-0.101	0.000	0.000	0.000	0.000
98	B	100	LEU	0	0.028	0.011	8.551	-0.059	-0.059	0.000	0.000	0.000	0.000
99	B	101	VAL	0	-0.016	-0.012	7.139	0.118	0.118	0.000	0.000	0.000	0.000
100	B	102	MET	0	0.054	0.022	7.952	-0.198	-0.198	0.000	0.000	0.000	0.000
101	B	103	GLU	-1	-0.842	-0.935	10.733	-0.175	-0.175	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.027	-0.027	12.850	0.044	0.044	0.000	0.000	0.000	0.000
103	B	105	CYS	0	-0.053	-0.013	16.249	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.042	-0.052	19.150	0.013	0.013	0.000	0.000	0.000	0.000
105	B	107	GLY	0	0.007	0.016	22.629	0.005	0.005	0.000	0.000	0.000	0.000
106	B	108	GLY	0	0.052	0.049	24.074	0.003	0.003	0.000	0.000	0.000	0.000
107	B	109	GLU	-1	-0.882	-0.967	24.600	0.042	0.042	0.000	0.000	0.000	0.000
108	B	110	LEU	0	-0.041	-0.027	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	111	PHE	0	-0.004	-0.006	27.644	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	112	GLU	-1	-0.887	-0.948	27.936	0.025	0.025	0.000	0.000	0.000	0.000
111	B	113	ARG	1	0.857	0.930	28.953	0.010	0.010	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.009	0.010	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	115	VAL	0	-0.058	-0.019	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	116	HIS	0	-0.027	-0.006	34.944	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	117	LYS	1	0.911	0.970	34.211	0.002	0.002	0.000	0.000	0.000	0.000
116	B	118	ARG	1	0.942	0.965	37.490	-0.022	-0.022	0.000	0.000	0.000	0.000
117	B	119	VAL	0	0.006	0.018	37.680	0.000	0.000	0.000	0.000	0.000	0.000
118	B	120	PHE	0	-0.042	-0.029	32.804	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	121	ARG	1	0.953	0.981	37.814	0.012	0.012	0.000	0.000	0.000	0.000
120	B	122	GLU	-1	-0.679	-0.802	37.241	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	123	SER	0	0.034	0.032	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	124	ASP	-1	-0.905	-0.963	33.776	-0.019	-0.019	0.000	0.000	0.000	0.000
123	B	125	ALA	0	-0.023	-0.016	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	126	ALA	0	0.030	0.012	32.212	0.001	0.001	0.000	0.000	0.000	0.000
125	B	127	ARG	1	0.932	0.976	28.634	0.026	0.026	0.000	0.000	0.000	0.000
126	B	128	ILE	0	0.002	0.008	27.987	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	129	MET	0	0.008	-0.006	27.353	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	LYS	1	0.938	0.991	27.263	0.041	0.041	0.000	0.000	0.000	0.000
129	B	131	ASP	-1	-0.824	-0.904	23.658	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	132	VAL	0	-0.045	-0.020	23.358	0.005	0.005	0.000	0.000	0.000	0.000
131	B	133	LEU	0	-0.007	-0.021	24.194	0.008	0.008	0.000	0.000	0.000	0.000
132	B	134	SER	0	-0.011	-0.029	23.151	0.002	0.002	0.000	0.000	0.000	0.000
133	B	135	ALA	0	0.031	0.034	19.984	0.000	0.000	0.000	0.000	0.000	0.000
134	B	136	VAL	0	0.010	-0.003	20.197	0.018	0.018	0.000	0.000	0.000	0.000
135	B	137	ALA	0	-0.016	-0.007	22.654	0.008	0.008	0.000	0.000	0.000	0.000
136	B	138	TYR	0	-0.009	0.020	13.789	0.019	0.019	0.000	0.000	0.000	0.000
137	B	139	CYS	0	-0.007	0.000	18.188	0.024	0.024	0.000	0.000	0.000	0.000
138	B	140	HIS	1	0.769	0.852	19.245	-0.049	-0.049	0.000	0.000	0.000	0.000
139	B	141	LYS	1	0.916	0.974	20.194	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.003	0.007	14.197	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	143	ASN	0	-0.063	-0.023	17.903	0.024	0.024	0.000	0.000	0.000	0.000
142	B	144	VAL	0	0.019	0.015	15.961	0.023	0.023	0.000	0.000	0.000	0.000
143	B	145	ALA	0	-0.019	-0.018	19.472	-0.026	-0.026	0.000	0.000	0.000	0.000
144	B	146	HIS	0	0.004	0.001	19.107	0.015	0.015	0.000	0.000	0.000	0.000
145	B	147	ARG	1	0.797	0.866	21.501	-0.138	-0.138	0.000	0.000	0.000	0.000
146	B	148	ASP	-1	-0.801	-0.902	23.747	0.088	0.088	0.000	0.000	0.000	0.000
147	B	149	LEU	0	-0.022	-0.004	23.252	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	150	LYS	1	0.946	0.974	25.731	-0.081	-0.081	0.000	0.000	0.000	0.000
149	B	151	PRO	0	0.026	-0.003	26.117	0.000	0.000	0.000	0.000	0.000	0.000
150	B	152	GLU	-1	-0.811	-0.919	26.216	0.046	0.046	0.000	0.000	0.000	0.000
151	B	153	ASN	0	-0.103	-0.028	21.935	0.002	0.002	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.005	-0.014	21.521	0.000	0.000	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.016	0.012	18.601	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	156	PHE	0	-0.012	0.011	21.757	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.021	-0.024	18.222	0.000	0.000	0.000	0.000	0.000	0.000
156	B	158	THR	0	-0.030	-0.005	21.129	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.844	-0.926	24.103	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.021	0.005	27.268	0.004	0.004	0.000	0.000	0.000	0.000
159	B	161	PRO	0	-0.006	-0.034	28.725	0.002	0.002	0.000	0.000	0.000	0.000
160	B	162	ASP	-1	-0.922	-0.972	29.792	-0.045	-0.045	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.002	0.018	23.906	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	164	PRO	0	-0.013	-0.006	21.380	0.006	0.006	0.000	0.000	0.000	0.000
163	B	165	LEU	0	-0.004	0.008	22.748	0.002	0.002	0.000	0.000	0.000	0.000
164	B	166	LYS	1	0.801	0.883	16.361	0.100	0.100	0.000	0.000	0.000	0.000
165	B	167	LEU	0	0.006	0.018	18.585	0.007	0.007	0.000	0.000	0.000	0.000
166	B	168	ILE	0	-0.040	-0.036	16.699	0.000	0.000	0.000	0.000	0.000	0.000
167	B	169	ASP	-1	-0.873	-0.943	17.285	0.141	0.141	0.000	0.000	0.000	0.000
168	B	170	PHE	0	0.001	-0.012	15.257	0.002	0.002	0.000	0.000	0.000	0.000
169	B	171	GLY	0	0.086	0.056	17.409	0.027	0.027	0.000	0.000	0.000	0.000
170	B	172	LEU	0	-0.018	-0.009	19.388	0.007	0.007	0.000	0.000	0.000	0.000
171	B	173	ALA	0	-0.014	0.016	17.880	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	174	ALA	0	-0.031	-0.020	19.730	0.019	0.019	0.000	0.000	0.000	0.000
173	B	175	ARG	1	0.940	0.983	12.755	-0.494	-0.494	0.000	0.000	0.000	0.000
174	B	176	PHE	0	-0.020	-0.006	19.880	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.952	0.960	22.605	-0.137	-0.137	0.000	0.000	0.000	0.000
176	B	178	PRO	0	0.048	0.021	24.618	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.003	0.003	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.886	0.933	28.125	-0.081	-0.081	0.000	0.000	0.000	0.000
179	B	181	MET	0	0.001	0.016	29.035	0.006	0.006	0.000	0.000	0.000	0.000
180	B	182	MET	0	-0.029	-0.002	25.656	0.013	0.013	0.000	0.000	0.000	0.000
181	B	183	ARG	1	0.949	0.964	29.264	-0.087	-0.087	0.000	0.000	0.000	0.000
182	B	184	THR	0	-0.002	0.005	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.956	1.004	29.627	-0.073	-0.073	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.010	0.015	25.967	0.002	0.002	0.000	0.000	0.000	0.000
185	B	187	GLY	0	0.054	0.032	28.137	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.003	-0.005	28.773	0.001	0.001	0.000	0.000	0.000	0.000
187	B	189	PRO	0	0.043	0.016	31.389	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	190	TYR	0	0.046	0.017	34.611	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	191	TYR	0	0.006	-0.009	30.780	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	192	VAL	0	-0.033	-0.003	31.957	0.001	0.001	0.000	0.000	0.000	0.000
191	B	193	SER	0	0.056	0.022	32.436	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	194	PRO	0	0.049	0.015	34.172	0.004	0.004	0.000	0.000	0.000	0.000
193	B	195	GLN	0	0.030	0.001	34.584	0.002	0.002	0.000	0.000	0.000	0.000
194	B	196	VAL	0	-0.043	-0.015	30.640	0.003	0.003	0.000	0.000	0.000	0.000
195	B	197	LEU	0	0.025	0.006	33.389	0.004	0.004	0.000	0.000	0.000	0.000
196	B	198	GLU	-1	-0.990	-0.993	36.448	0.045	0.045	0.000	0.000	0.000	0.000
197	B	199	GLY	0	-0.076	-0.023	34.596	0.000	0.000	0.000	0.000	0.000	0.000
198	B	200	LEU	0	-0.052	-0.042	33.942	0.005	0.005	0.000	0.000	0.000	0.000
199	B	201	TYR	0	-0.019	-0.026	27.614	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	202	GLY	0	0.093	0.051	29.323	0.007	0.007	0.000	0.000	0.000	0.000
201	B	203	PRO	0	0.018	-0.003	25.401	0.002	0.002	0.000	0.000	0.000	0.000
202	B	204	GLU	-1	-0.911	-0.955	27.175	0.047	0.047	0.000	0.000	0.000	0.000
203	B	205	CYS	0	-0.062	-0.027	27.097	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.701	-0.834	24.095	0.087	0.087	0.000	0.000	0.000	0.000
205	B	207	GLU	-1	-0.783	-0.880	27.502	0.033	0.033	0.000	0.000	0.000	0.000
206	B	208	TRP	0	-0.009	0.005	30.071	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	209	SER	0	0.010	0.003	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.004	0.001	28.470	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	211	GLY	0	0.015	0.001	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.013	0.008	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	213	MET	0	-0.052	-0.013	27.153	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	214	MET	0	0.000	-0.003	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	215	TYR	0	-0.013	-0.027	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	216	VAL	0	-0.002	0.006	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	217	LEU	0	-0.049	-0.020	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	218	LEU	0	0.002	-0.008	35.809	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	219	CYS	0	-0.028	0.020	39.092	0.000	0.000	0.000	0.000	0.000	0.000
218	B	220	GLY	0	-0.016	0.004	39.134	0.000	0.000	0.000	0.000	0.000	0.000
219	B	221	TYR	0	-0.110	-0.073	40.122	0.003	0.003	0.000	0.000	0.000	0.000
220	B	222	PRO	0	0.028	-0.007	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	223	PRO	0	-0.006	0.012	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	224	PHE	0	0.015	-0.008	38.667	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	225	SER	0	-0.007	-0.004	40.798	0.003	0.003	0.000	0.000	0.000	0.000
224	B	226	ALA	0	-0.024	-0.021	42.763	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	227	PRO	0	0.005	0.000	43.680	0.001	0.001	0.000	0.000	0.000	0.000
226	B	228	THR	0	0.026	0.035	43.522	0.001	0.001	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.848	-0.945	38.253	0.053	0.053	0.000	0.000	0.000	0.000
228	B	230	SEP	-2	-1.866	-1.935	40.772	0.092	0.092	0.000	0.000	0.000	0.000
229	B	231	GLU	-1	-0.844	-0.946	42.643	0.034	0.034	0.000	0.000	0.000	0.000
230	B	232	VAL	0	-0.046	-0.023	38.713	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	233	MET	0	-0.055	-0.015	36.095	0.000	0.000	0.000	0.000	0.000	0.000
232	B	234	LEU	0	0.014	0.000	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	235	LYS	1	0.936	0.978	43.499	-0.031	-0.031	0.000	0.000	0.000	0.000
234	B	236	ILE	0	-0.017	0.011	36.933	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	237	ARG	1	0.894	0.927	40.038	-0.049	-0.049	0.000	0.000	0.000	0.000
236	B	238	GLU	-1	-0.936	-0.967	42.088	0.024	0.024	0.000	0.000	0.000	0.000
237	B	239	GLY	0	-0.066	-0.037	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	240	THR	0	-0.052	-0.006	42.881	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	241	PHE	0	-0.011	-0.007	41.408	0.001	0.001	0.000	0.000	0.000	0.000
240	B	242	THR	0	-0.004	-0.004	45.212	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.056	0.029	41.541	0.001	0.001	0.000	0.000	0.000	0.000
242	B	244	PRO	0	-0.021	-0.003	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	245	GLU	-1	-0.818	-0.932	48.690	0.004	0.004	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.888	0.955	50.067	-0.014	-0.014	0.000	0.000	0.000	0.000
245	B	247	ASP	-1	-0.898	-0.946	45.848	0.011	0.011	0.000	0.000	0.000	0.000
246	B	248	TRP	0	-0.020	-0.030	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	249	LEU	0	0.000	0.030	46.887	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	250	ASN	0	-0.064	-0.036	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	251	VAL	0	-0.019	0.006	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	252	SER	0	-0.056	-0.082	41.762	0.000	0.000	0.000	0.000	0.000	0.000
251	B	253	PRO	0	0.082	0.020	43.617	0.001	0.001	0.000	0.000	0.000	0.000
252	B	254	GLN	0	-0.057	-0.031	40.818	0.002	0.002	0.000	0.000	0.000	0.000
253	B	255	ALA	0	0.051	0.028	39.138	0.000	0.000	0.000	0.000	0.000	0.000
254	B	256	GLU	-1	-0.883	-0.947	39.603	0.005	0.005	0.000	0.000	0.000	0.000
255	B	257	SER	0	-0.066	-0.029	41.653	0.002	0.002	0.000	0.000	0.000	0.000
256	B	258	LEU	0	-0.002	-0.002	33.831	0.002	0.002	0.000	0.000	0.000	0.000
257	B	259	ILE	0	0.046	0.025	37.006	0.003	0.003	0.000	0.000	0.000	0.000
258	B	260	ARG	1	0.952	0.983	38.190	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	261	ARG	1	0.873	0.953	37.368	0.000	0.000	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.018	0.006	31.797	0.002	0.002	0.000	0.000	0.000	0.000
261	B	263	LEU	0	-0.021	-0.002	35.250	0.004	0.004	0.000	0.000	0.000	0.000
262	B	264	THR	0	-0.028	-0.008	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	265	LYS	1	0.945	0.988	38.032	-0.030	-0.030	0.000	0.000	0.000	0.000
264	B	266	SER	0	0.026	0.006	39.101	0.004	0.004	0.000	0.000	0.000	0.000
265	B	267	PRO	0	0.037	0.007	34.861	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	268	LYS	1	0.927	0.953	33.975	-0.033	-0.033	0.000	0.000	0.000	0.000
267	B	269	GLN	0	0.014	0.017	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	270	ARG	1	0.787	0.903	33.059	-0.038	-0.038	0.000	0.000	0.000	0.000
269	B	271	ILE	0	-0.063	0.004	33.319	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	272	THR	0	0.029	0.004	29.567	0.003	0.003	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.021	-0.036	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	274	LEU	0	-0.030	-0.026	25.506	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	275	GLN	0	0.028	0.013	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	276	ALA	0	0.000	0.005	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	277	LEU	0	-0.066	-0.032	26.165	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	278	GLU	-1	-0.902	-0.963	30.757	-0.043	-0.043	0.000	0.000	0.000	0.000
277	B	279	HIS	0	-0.060	-0.004	33.856	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	280	GLU	-1	-0.839	-0.927	36.253	-0.021	-0.021	0.000	0.000	0.000	0.000
279	B	281	TRP	0	-0.044	-0.044	33.646	0.001	0.001	0.000	0.000	0.000	0.000
280	B	282	PHE	0	-0.029	-0.037	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	283	GLU	-1	-0.926	-0.939	35.262	-0.039	-0.039	0.000	0.000	0.000	0.000
282	B	284	LYS	1	0.905	0.937	37.711	0.018	0.018	0.000	0.000	0.000	0.000
283	B	285	GLN	0	-0.030	-0.008	36.655	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.035	-0.027	31.350	0.000	0.000	0.000	0.000	0.000	0.000
285	B	287	SER	0	-0.029	0.020	35.176	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:HIS)