FMO DATABASE

FMODB ID: N9KYQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4181645.816891
FMO2-HF: Nuclear repulsion	4065226.777647
FMO2-HF: Total energy	-116419.039244
FMO2-MP2: Total energy	-116756.7647

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.
-13.74	-3.635	3.682	-5.013	-8.775	-0.001

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 : 0.057 / q_NPA : 0.027

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	0.841	0.910	3.108	-11.359	-5.486	1.358	-2.919	-4.312	0.008
4	B	6	HIS	0	0.051	0.042	5.555	-0.828	-0.787	-0.001	-0.001	-0.039	0.000
5	B	7	HIS	0	0.054	0.022	9.035	-0.049	-0.049	0.000	0.000	0.000	0.000
6	B	8	SER	0	-0.037	-0.041	12.198	-0.104	-0.104	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.062	0.023	14.413	0.029	0.029	0.000	0.000	0.000	0.000
8	B	10	GLY	0	-0.011	0.017	16.504	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.913	0.953	18.983	-0.241	-0.241	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.853	-0.936	13.593	0.271	0.271	0.000	0.000	0.000	0.000
11	B	13	ASN	0	-0.001	0.004	17.141	-0.043	-0.043	0.000	0.000	0.000	0.000
12	B	14	LEU	0	-0.046	-0.014	10.436	0.024	0.024	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.022	-0.008	12.826	-0.066	-0.066	0.000	0.000	0.000	0.000
14	B	16	PHE	0	-0.049	-0.028	8.535	-0.132	-0.132	0.000	0.000	0.000	0.000
15	B	17	GLN	0	0.021	-0.001	9.277	0.149	0.149	0.000	0.000	0.000	0.000
16	B	18	GLY	0	0.023	0.012	7.749	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	19	SER	0	-0.031	-0.003	5.052	-0.588	-0.588	0.000	0.000	0.000	0.000
18	B	20	THR	0	-0.030	-0.005	2.431	-1.533	-1.133	1.416	-0.514	-1.302	0.001
19	B	21	LYS	1	0.853	0.926	4.431	0.699	0.793	-0.001	-0.009	-0.084	0.000
20	B	22	GLY	0	-0.021	-0.016	7.054	0.278	0.278	0.000	0.000	0.000	0.000
21	B	23	ASP	-1	-0.821	-0.903	8.665	0.855	0.855	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.039	0.018	9.481	0.131	0.131	0.000	0.000	0.000	0.000
23	B	25	ASN	0	-0.036	-0.035	10.516	-0.080	-0.080	0.000	0.000	0.000	0.000
24	B	26	GLN	0	-0.013	-0.009	10.556	0.066	0.066	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.043	-0.011	5.685	0.591	0.591	0.000	0.000	0.000	0.000
26	B	28	TYR	0	-0.023	-0.044	6.834	-0.303	-0.303	0.000	0.000	0.000	0.000
27	B	29	THR	0	-0.036	-0.004	12.065	0.019	0.019	0.000	0.000	0.000	0.000
28	B	30	LEU	0	0.009	0.010	13.338	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	31	GLU	-1	-0.877	-0.941	17.173	0.281	0.281	0.000	0.000	0.000	0.000
30	B	32	ASN	0	-0.034	-0.027	20.404	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	33	THR	0	-0.026	-0.033	21.003	0.015	0.015	0.000	0.000	0.000	0.000
32	B	34	ILE	0	-0.002	-0.002	18.350	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	35	GLY	0	0.046	0.027	21.908	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	36	ARG	1	0.917	0.949	21.905	-0.100	-0.100	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.010	0.016	23.556	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	38	SER	0	0.005	-0.006	24.380	0.009	0.009	0.000	0.000	0.000	0.000
37	B	39	TRP	0	0.042	0.043	19.940	0.005	0.005	0.000	0.000	0.000	0.000
38	B	40	GLY	0	0.003	-0.001	19.836	0.011	0.011	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.870	-0.918	19.155	0.220	0.220	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.002	-0.002	16.479	0.011	0.011	0.000	0.000	0.000	0.000
41	B	43	LYS	1	0.839	0.920	16.836	-0.268	-0.268	0.000	0.000	0.000	0.000
42	B	44	ILE	0	0.005	0.006	16.212	0.006	0.006	0.000	0.000	0.000	0.000
43	B	45	ALA	0	0.026	0.009	12.736	0.027	0.027	0.000	0.000	0.000	0.000
44	B	46	VAL	0	-0.023	-0.015	14.252	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	47	GLN	0	0.028	0.011	8.101	0.067	0.067	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.856	0.923	12.313	-0.738	-0.738	0.000	0.000	0.000	0.000
47	B	49	GLY	0	0.009	0.007	13.354	0.035	0.035	0.000	0.000	0.000	0.000
48	B	50	THR	0	0.000	-0.014	13.129	-0.046	-0.046	0.000	0.000	0.000	0.000
49	B	51	ARG	1	0.933	0.970	15.766	-0.310	-0.310	0.000	0.000	0.000	0.000
50	B	52	ILE	0	0.028	0.020	13.081	-0.032	-0.032	0.000	0.000	0.000	0.000
51	B	53	ARG	1	0.958	0.984	14.381	-0.165	-0.165	0.000	0.000	0.000	0.000
52	B	54	ARG	1	0.902	0.959	7.214	-0.442	-0.442	0.000	0.000	0.000	0.000
53	B	55	ALA	0	0.006	0.010	12.748	0.011	0.011	0.000	0.000	0.000	0.000
54	B	56	ALA	0	0.002	-0.003	11.917	-0.016	-0.016	0.000	0.000	0.000	0.000
55	B	57	LYS	1	0.978	0.989	12.689	-0.063	-0.063	0.000	0.000	0.000	0.000
56	B	58	LYS	1	0.839	0.911	13.573	-0.250	-0.250	0.000	0.000	0.000	0.000
57	B	59	ILE	0	0.008	0.007	14.821	-0.030	-0.030	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.029	0.027	16.728	0.038	0.038	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.775	0.832	14.196	-0.419	-0.419	0.000	0.000	0.000	0.000
60	B	62	TYR	0	-0.012	-0.002	19.377	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	63	PHE	0	-0.002	0.007	19.679	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	64	VAL	0	-0.049	-0.013	17.070	-0.013	-0.013	0.000	0.000	0.000	0.000
63	B	65	GLU	-1	-0.909	-0.953	20.138	0.065	0.065	0.000	0.000	0.000	0.000
64	B	66	ASP	-1	-0.837	-0.891	20.661	0.023	0.023	0.000	0.000	0.000	0.000
65	B	67	VAL	0	0.047	0.008	16.646	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	68	ASP	-1	-0.830	-0.905	16.188	0.028	0.028	0.000	0.000	0.000	0.000
67	B	69	ARG	1	0.827	0.892	16.565	-0.024	-0.024	0.000	0.000	0.000	0.000
68	B	70	PHE	0	0.065	0.036	13.441	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	71	LYS	1	0.847	0.905	12.194	-0.072	-0.072	0.000	0.000	0.000	0.000
70	B	72	GLN	0	-0.048	-0.018	11.905	-0.034	-0.034	0.000	0.000	0.000	0.000
71	B	73	GLU	-1	-0.863	-0.940	13.261	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	74	ILE	0	0.024	0.008	7.767	-0.034	-0.034	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.835	-0.918	8.457	-0.166	-0.166	0.000	0.000	0.000	0.000
74	B	76	ILE	0	-0.064	-0.006	9.724	0.033	0.033	0.000	0.000	0.000	0.000
75	B	77	MET	0	0.020	0.016	9.824	0.024	0.024	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.817	0.901	3.698	0.000	0.192	0.000	-0.032	-0.160	0.000
77	B	79	SER	0	-0.074	-0.040	6.064	0.271	0.271	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.011	-0.008	8.872	0.043	0.043	0.000	0.000	0.000	0.000
79	B	81	ASP	-1	-0.819	-0.885	9.754	0.292	0.292	0.000	0.000	0.000	0.000
80	B	82	HIS	0	0.042	0.017	11.373	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	83	PRO	0	0.011	0.004	14.852	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.027	-0.017	16.821	0.001	0.001	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.033	-0.008	13.551	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	86	ILE	0	-0.029	-0.003	12.776	0.012	0.012	0.000	0.000	0.000	0.000
85	B	87	ARG	1	0.798	0.886	9.213	-0.208	-0.208	0.000	0.000	0.000	0.000
86	B	88	LEU	0	-0.003	-0.009	6.179	0.050	0.050	0.000	0.000	0.000	0.000
87	B	89	TYR	0	-0.021	-0.022	5.057	-0.189	-0.094	-0.001	-0.010	-0.085	0.000
88	B	90	GLU	-1	-0.809	-0.869	2.495	-3.044	0.015	0.895	-1.501	-2.453	-0.010
89	B	91	THR	0	-0.063	-0.027	3.395	0.969	1.320	0.016	-0.027	-0.340	0.000
90	B	92	PHE	0	0.018	0.022	5.629	1.513	1.513	0.000	0.000	0.000	0.000
91	B	93	GLU	-1	-0.722	-0.836	8.355	0.178	0.178	0.000	0.000	0.000	0.000
92	B	94	ASP	-1	-0.710	-0.854	11.581	0.613	0.613	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.037	-0.021	14.432	-0.055	-0.055	0.000	0.000	0.000	0.000
94	B	96	THR	0	-0.066	-0.021	17.555	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	97	ASP	-1	-0.801	-0.890	16.153	0.245	0.245	0.000	0.000	0.000	0.000
96	B	98	ILE	0	-0.015	-0.006	11.055	0.086	0.086	0.000	0.000	0.000	0.000
97	B	99	TYR	0	-0.039	-0.017	10.579	-0.087	-0.087	0.000	0.000	0.000	0.000
98	B	100	LEU	0	0.003	0.006	8.784	0.062	0.062	0.000	0.000	0.000	0.000
99	B	101	VAL	0	0.000	-0.007	6.707	0.117	0.117	0.000	0.000	0.000	0.000
100	B	102	MET	0	0.039	0.026	7.858	-0.190	-0.190	0.000	0.000	0.000	0.000
101	B	103	GLU	-1	-0.825	-0.902	10.636	0.177	0.177	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.016	-0.012	12.549	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	105	CYS	0	-0.048	-0.016	16.036	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.041	-0.050	18.971	0.005	0.005	0.000	0.000	0.000	0.000
105	B	107	GLY	0	-0.004	0.009	22.649	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	108	GLY	0	0.064	0.037	24.544	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	109	GLU	-1	-0.921	-0.973	24.516	0.057	0.057	0.000	0.000	0.000	0.000
108	B	110	LEU	0	-0.039	-0.026	25.588	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	111	PHE	0	0.021	0.002	27.738	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	112	GLU	-1	-0.829	-0.903	27.571	0.068	0.068	0.000	0.000	0.000	0.000
111	B	113	ARG	1	0.807	0.909	27.496	-0.067	-0.067	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.024	0.007	31.786	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	115	VAL	0	-0.035	-0.004	33.752	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	116	HIS	0	-0.015	-0.007	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	117	LYS	1	0.900	0.952	33.991	-0.049	-0.049	0.000	0.000	0.000	0.000
116	B	118	ARG	1	0.814	0.924	36.988	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	119	VAL	0	0.005	0.002	38.566	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	120	PHE	0	-0.030	-0.017	32.424	0.002	0.002	0.000	0.000	0.000	0.000
119	B	121	ARG	1	0.890	0.929	37.048	-0.040	-0.040	0.000	0.000	0.000	0.000
120	B	122	GLU	-1	-0.686	-0.812	36.892	0.025	0.025	0.000	0.000	0.000	0.000
121	B	123	SER	0	0.042	0.021	35.983	0.001	0.001	0.000	0.000	0.000	0.000
122	B	124	ASP	-1	-0.813	-0.888	33.230	0.046	0.046	0.000	0.000	0.000	0.000
123	B	125	ALA	0	-0.004	0.001	31.957	0.002	0.002	0.000	0.000	0.000	0.000
124	B	126	ALA	0	0.017	0.011	31.782	0.000	0.000	0.000	0.000	0.000	0.000
125	B	127	ARG	1	0.845	0.913	28.072	-0.052	-0.052	0.000	0.000	0.000	0.000
126	B	128	ILE	0	0.003	0.008	27.568	0.001	0.001	0.000	0.000	0.000	0.000
127	B	129	MET	0	0.009	-0.003	27.028	0.000	0.000	0.000	0.000	0.000	0.000
128	B	130	LYS	1	0.844	0.921	27.032	-0.032	-0.032	0.000	0.000	0.000	0.000
129	B	131	ASP	-1	-0.780	-0.882	23.441	0.061	0.061	0.000	0.000	0.000	0.000
130	B	132	VAL	0	-0.037	-0.022	22.838	0.000	0.000	0.000	0.000	0.000	0.000
131	B	133	LEU	0	-0.011	-0.016	23.538	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	134	SER	0	-0.003	-0.013	22.554	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	135	ALA	0	0.051	0.039	19.245	0.001	0.001	0.000	0.000	0.000	0.000
134	B	136	VAL	0	0.023	0.008	19.320	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	137	ALA	0	-0.011	-0.009	21.707	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	138	TYR	0	-0.057	-0.022	13.346	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	139	CYS	0	-0.021	-0.012	17.358	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	140	HIS	1	0.743	0.844	18.400	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	141	LYS	1	0.914	0.971	19.439	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	142	LEU	0	0.014	0.012	13.263	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	143	ASN	0	-0.082	-0.040	16.754	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	144	VAL	0	0.035	0.019	15.000	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	145	ALA	0	-0.041	-0.031	18.461	0.004	0.004	0.000	0.000	0.000	0.000
144	B	146	HIS	0	-0.019	-0.020	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	147	ARG	1	0.793	0.854	21.181	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	148	ASP	-1	-0.739	-0.830	23.812	0.028	0.028	0.000	0.000	0.000	0.000
147	B	149	LEU	0	0.004	0.007	22.703	0.003	0.003	0.000	0.000	0.000	0.000
148	B	150	LYS	1	0.799	0.882	25.479	-0.036	-0.036	0.000	0.000	0.000	0.000
149	B	151	PRO	0	0.016	-0.002	25.958	0.002	0.002	0.000	0.000	0.000	0.000
150	B	152	GLU	-1	-0.775	-0.908	26.447	0.040	0.040	0.000	0.000	0.000	0.000
151	B	153	ASN	0	-0.086	-0.020	22.085	0.005	0.005	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.022	-0.009	21.522	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.001	0.017	18.533	0.002	0.002	0.000	0.000	0.000	0.000
154	B	156	PHE	0	-0.019	-0.009	21.822	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	LEU	0	0.002	-0.014	18.003	0.004	0.004	0.000	0.000	0.000	0.000
156	B	158	THR	0	-0.015	-0.008	20.837	0.007	0.007	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.817	-0.913	23.840	0.089	0.089	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.014	-0.014	27.165	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	161	PRO	0	-0.014	-0.015	28.423	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	162	ASP	-1	-0.866	-0.929	29.338	0.066	0.066	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.027	0.001	23.760	0.003	0.003	0.000	0.000	0.000	0.000
162	B	164	PRO	0	0.009	0.008	21.383	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	165	LEU	0	-0.019	0.004	22.630	0.003	0.003	0.000	0.000	0.000	0.000
164	B	166	LYS	1	0.782	0.875	14.998	-0.097	-0.097	0.000	0.000	0.000	0.000
165	B	167	LEU	0	0.008	0.007	18.002	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	168	ILE	0	-0.045	-0.038	16.870	-0.005	-0.005	0.000	0.000	0.000	0.000
167	B	169	ASP	-1	-0.888	-0.938	17.180	0.029	0.029	0.000	0.000	0.000	0.000
168	B	170	PHE	0	0.031	-0.008	14.728	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	171	GLY	0	0.047	0.047	16.885	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.001	-0.006	18.778	0.000	0.000	0.000	0.000	0.000	0.000
171	B	173	ALA	0	-0.006	0.029	17.445	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	174	ALA	0	-0.032	-0.022	19.037	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	175	ARG	1	0.882	0.940	11.524	0.021	0.021	0.000	0.000	0.000	0.000
174	B	176	PHE	0	-0.045	-0.019	18.751	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.998	0.980	21.329	0.038	0.038	0.000	0.000	0.000	0.000
176	B	178	PRO	0	0.054	0.029	23.747	0.002	0.002	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.042	0.024	26.888	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.812	0.900	27.451	0.033	0.033	0.000	0.000	0.000	0.000
179	B	181	MET	0	-0.014	0.021	28.023	0.000	0.000	0.000	0.000	0.000	0.000
180	B	182	MET	0	-0.004	0.016	24.641	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	183	ARG	1	0.899	0.926	28.102	0.010	0.010	0.000	0.000	0.000	0.000
182	B	184	THR	0	0.012	0.010	26.424	0.001	0.001	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.842	0.924	28.815	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.008	0.011	25.496	0.002	0.002	0.000	0.000	0.000	0.000
185	B	187	GLY	0	0.073	0.034	27.703	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.030	-0.034	28.266	0.001	0.001	0.000	0.000	0.000	0.000
187	B	189	PRO	0	0.004	-0.007	30.689	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	190	TYR	0	0.017	0.004	34.503	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	191	TYR	0	0.027	0.006	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	192	VAL	0	-0.017	0.004	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	193	SER	0	0.047	0.018	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	PRO	0	0.038	0.015	33.211	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	195	GLN	0	0.061	0.029	33.276	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	VAL	0	-0.021	-0.001	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	197	LEU	0	0.056	0.021	32.676	0.000	0.000	0.000	0.000	0.000	0.000
196	B	198	GLU	-1	-0.837	-0.880	36.034	0.002	0.002	0.000	0.000	0.000	0.000
197	B	199	GLY	0	-0.034	0.000	33.517	0.000	0.000	0.000	0.000	0.000	0.000
198	B	200	LEU	0	-0.051	-0.029	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	201	TYR	0	-0.020	-0.024	26.558	0.000	0.000	0.000	0.000	0.000	0.000
200	B	202	GLY	0	0.079	0.032	27.998	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	203	PRO	0	0.027	0.002	24.297	0.002	0.002	0.000	0.000	0.000	0.000
202	B	204	GLU	-1	-0.823	-0.898	26.067	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	205	CYS	0	-0.064	-0.021	26.155	0.001	0.001	0.000	0.000	0.000	0.000
204	B	206	ASP	-1	-0.717	-0.822	23.265	0.012	0.012	0.000	0.000	0.000	0.000
205	B	207	GLU	-1	-0.719	-0.836	26.731	0.012	0.012	0.000	0.000	0.000	0.000
206	B	208	TRP	0	0.005	0.011	29.236	0.000	0.000	0.000	0.000	0.000	0.000
207	B	209	SER	0	-0.009	-0.005	27.797	0.001	0.001	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.019	-0.001	27.661	0.002	0.002	0.000	0.000	0.000	0.000
209	B	211	GLY	0	0.013	0.002	29.492	0.001	0.001	0.000	0.000	0.000	0.000
210	B	212	VAL	0	-0.003	-0.005	32.709	0.001	0.001	0.000	0.000	0.000	0.000
211	B	213	MET	0	-0.048	-0.011	26.414	0.002	0.002	0.000	0.000	0.000	0.000
212	B	214	MET	0	-0.024	-0.003	31.931	0.001	0.001	0.000	0.000	0.000	0.000
213	B	215	TYR	0	-0.011	-0.019	33.840	0.000	0.000	0.000	0.000	0.000	0.000
214	B	216	VAL	0	0.000	-0.002	33.677	0.000	0.000	0.000	0.000	0.000	0.000
215	B	217	LEU	0	-0.034	-0.013	30.864	0.001	0.001	0.000	0.000	0.000	0.000
216	B	218	LEU	0	-0.011	-0.011	35.430	0.001	0.001	0.000	0.000	0.000	0.000
217	B	219	CYS	0	-0.043	0.011	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	220	GLY	0	0.035	0.032	38.662	0.000	0.000	0.000	0.000	0.000	0.000
219	B	221	TYR	0	-0.106	-0.081	39.610	0.001	0.001	0.000	0.000	0.000	0.000
220	B	222	PRO	0	0.033	0.002	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	223	PRO	0	0.000	0.005	37.557	0.000	0.000	0.000	0.000	0.000	0.000
222	B	224	PHE	0	0.008	-0.008	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	225	SER	0	0.018	0.015	40.970	0.000	0.000	0.000	0.000	0.000	0.000
224	B	226	ALA	0	0.004	-0.009	42.374	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	227	PRO	0	0.031	0.025	43.382	0.001	0.001	0.000	0.000	0.000	0.000
226	B	228	THR	0	0.245	0.228	43.068	0.001	0.001	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.462	-0.521	38.094	0.023	0.023	0.000	0.000	0.000	0.000
228	B	230	SEP	0	-0.646	-0.649	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	231	GLU	-1	-0.772	-0.892	42.364	0.015	0.015	0.000	0.000	0.000	0.000
230	B	232	VAL	0	0.013	0.023	37.946	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	233	MET	0	-0.031	-0.010	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	234	LEU	0	-0.015	-0.014	39.823	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	235	LYS	1	0.848	0.906	43.099	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	236	ILE	0	-0.011	0.020	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	237	ARG	1	0.792	0.851	39.466	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	238	GLU	-1	-0.906	-0.938	41.337	0.006	0.006	0.000	0.000	0.000	0.000
237	B	239	GLY	0	-0.012	-0.007	41.424	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	240	THR	0	-0.043	-0.004	42.425	0.001	0.001	0.000	0.000	0.000	0.000
239	B	241	PHE	0	-0.021	-0.009	40.496	0.001	0.001	0.000	0.000	0.000	0.000
240	B	242	THR	0	-0.002	-0.003	44.506	0.000	0.000	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.069	0.032	40.725	0.001	0.001	0.000	0.000	0.000	0.000
242	B	244	PRO	0	-0.011	0.000	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	245	GLU	-1	-0.854	-0.926	48.248	0.015	0.015	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.811	0.884	48.317	-0.020	-0.020	0.000	0.000	0.000	0.000
245	B	247	ASP	-1	-0.818	-0.872	45.527	0.022	0.022	0.000	0.000	0.000	0.000
246	B	248	TRP	0	0.013	-0.016	39.516	0.001	0.001	0.000	0.000	0.000	0.000
247	B	249	LEU	0	-0.015	0.005	46.381	0.000	0.000	0.000	0.000	0.000	0.000
248	B	250	ASN	0	-0.057	-0.023	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	251	VAL	0	-0.004	0.013	41.636	0.001	0.001	0.000	0.000	0.000	0.000
250	B	252	SER	0	-0.017	-0.053	41.163	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	253	PRO	0	0.052	0.006	42.919	0.000	0.000	0.000	0.000	0.000	0.000
252	B	254	GLN	0	-0.050	-0.027	40.107	0.000	0.000	0.000	0.000	0.000	0.000
253	B	255	ALA	0	0.056	0.030	38.458	0.000	0.000	0.000	0.000	0.000	0.000
254	B	256	GLU	-1	-0.763	-0.858	39.101	0.014	0.014	0.000	0.000	0.000	0.000
255	B	257	SER	0	-0.061	-0.007	41.170	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	258	LEU	0	-0.008	-0.004	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	259	ILE	0	0.062	0.019	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	260	ARG	1	0.813	0.875	37.451	-0.013	-0.013	0.000	0.000	0.000	0.000
259	B	261	ARG	1	0.812	0.908	36.447	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.010	0.006	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	263	LEU	0	0.001	0.001	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	264	THR	0	-0.044	-0.020	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	265	LYS	1	0.879	0.928	37.261	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	266	SER	0	0.042	0.024	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	267	PRO	0	0.034	0.012	33.732	0.001	0.001	0.000	0.000	0.000	0.000
266	B	268	LYS	1	0.815	0.873	32.031	0.005	0.005	0.000	0.000	0.000	0.000
267	B	269	GLN	0	0.052	0.034	36.362	0.000	0.000	0.000	0.000	0.000	0.000
268	B	270	ARG	1	0.742	0.880	32.290	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	271	ILE	0	-0.058	0.000	32.518	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	272	THR	0	0.006	-0.026	28.490	0.001	0.001	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.000	-0.054	25.608	0.001	0.001	0.000	0.000	0.000	0.000
272	B	274	LEU	0	-0.021	-0.012	25.266	0.002	0.002	0.000	0.000	0.000	0.000
273	B	275	GLN	0	0.029	0.028	27.582	0.001	0.001	0.000	0.000	0.000	0.000
274	B	276	ALA	0	-0.008	-0.002	30.006	0.000	0.000	0.000	0.000	0.000	0.000
275	B	277	LEU	0	-0.006	0.005	25.427	0.001	0.001	0.000	0.000	0.000	0.000
276	B	278	GLU	-1	-0.818	-0.902	29.872	0.024	0.024	0.000	0.000	0.000	0.000
277	B	279	HIS	0	-0.038	-0.003	33.070	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	280	GLU	-1	-0.788	-0.889	35.686	0.016	0.016	0.000	0.000	0.000	0.000
279	B	281	TRP	0	-0.023	-0.036	33.051	0.001	0.001	0.000	0.000	0.000	0.000
280	B	282	PHE	0	-0.018	-0.025	31.165	0.002	0.002	0.000	0.000	0.000	0.000
281	B	283	GLU	-1	-0.894	-0.909	34.867	0.020	0.020	0.000	0.000	0.000	0.000
282	B	284	LYS	1	0.840	0.888	37.365	-0.015	-0.015	0.000	0.000	0.000	0.000
283	B	285	GLN	0	-0.011	0.004	36.487	0.002	0.002	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.061	-0.022	30.705	0.003	0.003	0.000	0.000	0.000	0.000
285	B	287	SER	0	-0.065	-0.024	34.864	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:3:HIS)