FMO DATABASE

FMODB ID: G6J91

Calculation Name: 4FGB-A-Xray372

Preferred Name: CaM kinase I alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGB

Chain ID: A

ChEMBL ID: CHEMBL2493

UniProt ID: Q14012

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4161789.216095
FMO2-HF: Nuclear repulsion	4048864.381289
FMO2-HF: Total energy	-112924.834806
FMO2-MP2: Total energy	-113254.622765

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(A:10:TRP)

Summations of interaction energy for fragment #1(A:10:TRP)

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.
-37.857	-23.948	25.554	-14.01	-25.453	-0.07

Interaction energy analysis for fragmet #1(A:10:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.062

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	A	12	GLN	0	-0.041	-0.037	2.061	0.142	2.600	1.581	-1.640	-2.400	-0.002
4	A	13	ALA	0	-0.012	-0.015	5.407	1.197	1.197	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.933	-0.963	9.051	-1.905	-1.905	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.803	-0.870	11.611	-0.627	-0.627	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.025	0.024	9.681	0.078	0.078	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.852	0.885	12.436	0.688	0.688	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.918	-0.951	15.039	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	19	ILE	0	-0.056	-0.017	10.336	0.004	0.004	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.026	-0.007	9.172	0.090	0.090	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.871	-0.927	15.187	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.006	-0.037	13.975	0.046	0.046	0.000	0.000	0.000	0.000
14	A	23	ARG	1	0.778	0.878	19.217	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	24	ASP	-1	-0.826	-0.902	21.913	0.049	0.049	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.037	-0.024	19.701	0.048	0.048	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.056	-0.028	18.653	0.006	0.006	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.062	0.034	19.487	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	28	THR	0	-0.015	-0.008	17.665	0.013	0.013	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.044	0.027	16.258	0.025	0.025	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.009	-0.004	16.018	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.045	-0.035	12.357	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.051	-0.044	11.856	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.894	-0.933	13.323	0.043	0.043	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.001	0.008	14.124	0.056	0.056	0.000	0.000	0.000	0.000
26	A	35	ILE	0	0.013	0.016	15.006	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.001	0.011	16.691	0.082	0.082	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.028	-0.029	15.609	-0.082	-0.082	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.821	-0.893	17.753	0.245	0.245	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.835	-0.919	13.888	0.376	0.376	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.779	0.882	16.103	0.139	0.139	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.866	0.927	16.302	0.088	0.088	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.080	-0.035	15.933	0.012	0.012	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.031	-0.015	18.854	0.029	0.029	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.922	0.982	15.747	-0.627	-0.627	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.027	0.011	16.863	0.024	0.024	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.059	-0.034	13.118	0.073	0.073	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.056	0.031	15.120	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.038	-0.018	11.223	0.170	0.170	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.821	0.902	9.728	-0.852	-0.852	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.023	-0.005	9.593	0.055	0.055	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.041	0.007	5.292	0.022	0.022	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.002	-0.002	8.688	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.963	0.990	6.337	1.056	1.056	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.016	-0.036	7.075	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	63	MET	0	-0.016	0.010	6.049	0.008	0.008	0.000	0.000	0.000	0.000
47	A	64	GLU	-1	-0.795	-0.875	2.333	0.567	1.264	2.804	-1.071	-2.430	0.007
48	A	65	ASN	0	-0.024	-0.034	2.693	-1.622	-0.719	0.584	-0.053	-1.434	-0.012
49	A	66	GLU	-1	-0.760	-0.856	5.468	0.658	0.658	0.000	0.000	0.000	0.000
50	A	67	ILE	0	0.012	0.016	2.409	-1.750	-0.613	2.349	-0.756	-2.730	0.007
51	A	68	ALA	0	-0.007	-0.005	3.179	-0.671	0.198	0.055	-0.277	-0.648	-0.002
52	A	69	VAL	0	-0.061	-0.035	4.183	-0.224	-0.114	0.001	-0.026	-0.084	0.000
53	A	70	LEU	0	0.023	0.001	6.781	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	71	HIS	0	-0.085	-0.034	3.154	0.692	1.253	0.020	-0.116	-0.464	-0.001
55	A	72	LYS	1	0.877	0.930	7.362	-1.309	-1.309	0.000	0.000	0.000	0.000
56	A	73	ILE	0	-0.013	0.021	9.569	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	74	LYS	1	0.879	0.927	10.375	-1.321	-1.321	0.000	0.000	0.000	0.000
58	A	75	HIS	0	0.027	0.008	15.018	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	76	PRO	0	-0.012	0.000	18.340	0.038	0.038	0.000	0.000	0.000	0.000
60	A	77	ASN	0	0.004	-0.020	20.854	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	78	ILE	0	-0.034	-0.004	14.605	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	79	VAL	0	-0.003	0.013	13.722	0.020	0.020	0.000	0.000	0.000	0.000
63	A	80	ALA	0	-0.029	-0.009	12.616	0.092	0.092	0.000	0.000	0.000	0.000
64	A	81	LEU	0	0.024	0.021	6.837	0.008	0.008	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.881	-0.950	8.310	1.689	1.689	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.847	-0.924	4.791	3.636	3.696	-0.001	-0.012	-0.048	0.000
67	A	84	ILE	0	0.009	0.019	2.139	-5.841	-2.141	4.754	-2.497	-5.957	0.011
68	A	85	TYR	0	0.028	0.011	2.938	-1.489	0.084	0.316	-0.971	-0.918	-0.009
69	A	86	GLU	-1	-0.840	-0.909	1.805	-33.576	-32.553	11.346	-6.012	-6.357	-0.074
70	A	87	SER	0	0.052	0.015	4.773	0.374	0.430	-0.001	-0.008	-0.047	0.000
71	A	88	GLY	0	0.020	0.022	6.312	0.813	0.813	0.000	0.000	0.000	0.000
72	A	89	GLY	0	-0.036	-0.017	7.622	-0.111	-0.111	0.000	0.000	0.000	0.000
73	A	90	HIS	1	0.842	0.910	7.630	1.425	1.425	0.000	0.000	0.000	0.000
74	A	91	LEU	0	-0.009	0.017	2.305	-1.902	-1.140	1.746	-0.571	-1.936	0.005
75	A	92	TYR	0	0.013	-0.015	5.808	0.300	0.300	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.032	0.009	5.324	0.723	0.723	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.045	0.000	7.565	-0.601	-0.601	0.000	0.000	0.000	0.000
78	A	95	MET	0	-0.040	-0.021	9.654	0.339	0.339	0.000	0.000	0.000	0.000
79	A	96	GLN	0	0.064	0.024	12.474	-0.218	-0.218	0.000	0.000	0.000	0.000
80	A	97	LEU	0	-0.014	-0.004	15.334	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	98	VAL	0	-0.037	-0.024	18.310	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.002	-0.006	20.898	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	100	GLY	0	-0.012	0.002	23.838	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.049	0.026	26.130	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.861	-0.948	25.686	0.263	0.263	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.018	-0.010	26.652	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	104	PHE	0	0.028	-0.008	28.360	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	105	ASP	-1	-0.831	-0.911	30.492	0.182	0.182	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.771	0.862	29.685	-0.261	-0.261	0.000	0.000	0.000	0.000
90	A	107	ILE	0	-0.065	-0.020	32.297	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.049	-0.042	34.762	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.922	-0.943	34.456	0.189	0.189	0.000	0.000	0.000	0.000
93	A	110	LYS	1	0.857	0.944	34.201	-0.210	-0.210	0.000	0.000	0.000	0.000
94	A	111	GLY	0	0.030	0.012	38.507	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	112	PHE	0	-0.073	-0.030	41.204	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.015	-0.042	34.470	0.012	0.012	0.000	0.000	0.000	0.000
97	A	114	THR	0	0.027	0.011	38.657	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.638	-0.800	37.807	0.154	0.154	0.000	0.000	0.000	0.000
99	A	116	ARG	1	0.780	0.869	37.005	-0.152	-0.152	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.812	-0.888	34.988	0.201	0.201	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.039	0.022	33.182	0.016	0.016	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.036	-0.018	32.207	0.017	0.017	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.983	0.974	31.817	-0.235	-0.235	0.000	0.000	0.000	0.000
104	A	121	LEU	0	-0.032	0.003	29.043	0.023	0.023	0.000	0.000	0.000	0.000
105	A	122	ILE	0	0.045	0.013	27.581	0.025	0.025	0.000	0.000	0.000	0.000
106	A	123	PHE	0	-0.016	-0.002	27.446	0.018	0.018	0.000	0.000	0.000	0.000
107	A	124	GLN	0	-0.007	-0.015	25.063	0.037	0.037	0.000	0.000	0.000	0.000
108	A	125	VAL	0	0.029	0.019	22.494	0.037	0.037	0.000	0.000	0.000	0.000
109	A	126	LEU	0	-0.013	-0.008	22.635	0.026	0.026	0.000	0.000	0.000	0.000
110	A	127	ASP	-1	-0.857	-0.920	23.495	0.422	0.422	0.000	0.000	0.000	0.000
111	A	128	ALA	0	0.010	0.016	19.390	0.030	0.030	0.000	0.000	0.000	0.000
112	A	129	VAL	0	0.022	-0.011	18.642	0.050	0.050	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.768	0.872	19.590	-0.358	-0.358	0.000	0.000	0.000	0.000
114	A	131	TYR	0	0.040	0.017	14.847	0.045	0.045	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.025	-0.020	13.638	0.044	0.044	0.000	0.000	0.000	0.000
116	A	133	HIS	1	0.787	0.863	15.525	-0.419	-0.419	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.861	-0.903	18.166	0.395	0.395	0.000	0.000	0.000	0.000
118	A	135	LEU	0	-0.066	-0.032	12.782	0.001	0.001	0.000	0.000	0.000	0.000
119	A	136	GLY	0	-0.053	-0.017	13.180	0.072	0.072	0.000	0.000	0.000	0.000
120	A	137	ILE	0	-0.039	-0.014	10.446	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	138	VAL	0	-0.007	-0.013	13.301	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	139	HIS	0	-0.012	-0.018	14.371	0.018	0.018	0.000	0.000	0.000	0.000
123	A	140	ARG	1	0.695	0.798	11.810	-0.540	-0.540	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.779	-0.908	16.371	0.306	0.306	0.000	0.000	0.000	0.000
125	A	142	LEU	0	-0.045	-0.003	18.252	0.009	0.009	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.821	0.906	19.393	-0.334	-0.334	0.000	0.000	0.000	0.000
127	A	144	PRO	0	-0.002	-0.005	22.610	0.029	0.029	0.000	0.000	0.000	0.000
128	A	145	GLU	-1	-0.726	-0.852	21.772	0.279	0.279	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.157	-0.074	18.044	0.027	0.027	0.000	0.000	0.000	0.000
130	A	147	LEU	0	-0.047	-0.026	20.050	0.051	0.051	0.000	0.000	0.000	0.000
131	A	148	LEU	0	0.038	0.035	20.976	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	149	TYR	0	0.006	-0.002	23.767	0.022	0.022	0.000	0.000	0.000	0.000
133	A	150	TYR	0	-0.069	-0.045	19.853	0.040	0.040	0.000	0.000	0.000	0.000
134	A	151	SER	0	-0.070	-0.054	23.956	0.019	0.019	0.000	0.000	0.000	0.000
135	A	152	LEU	0	0.049	0.010	26.823	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.793	-0.857	29.341	0.277	0.277	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.901	-0.943	31.863	0.204	0.204	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-0.997	-1.001	32.429	0.249	0.249	0.000	0.000	0.000	0.000
139	A	156	SER	0	-0.082	-0.043	27.514	0.021	0.021	0.000	0.000	0.000	0.000
140	A	157	LYS	1	0.819	0.917	20.766	-0.538	-0.538	0.000	0.000	0.000	0.000
141	A	158	ILE	0	0.012	0.014	23.952	0.009	0.009	0.000	0.000	0.000	0.000
142	A	159	MET	0	-0.060	-0.015	19.026	0.018	0.018	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.018	0.013	16.399	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	161	SER	0	0.021	0.003	17.112	0.080	0.080	0.000	0.000	0.000	0.000
145	A	162	ASP	-1	-0.731	-0.843	13.269	0.777	0.777	0.000	0.000	0.000	0.000
146	A	163	PHE	0	-0.008	-0.013	11.037	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.059	0.028	12.513	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	165	LEU	0	-0.010	-0.007	7.143	0.014	0.014	0.000	0.000	0.000	0.000
149	A	166	SER	0	0.054	0.014	9.732	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.788	0.900	10.224	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.029	0.007	12.059	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	169	GLU	-1	-0.824	-0.918	14.767	0.318	0.318	0.000	0.000	0.000	0.000
153	A	170	ASP	-1	-0.880	-0.917	14.488	0.014	0.014	0.000	0.000	0.000	0.000
154	A	171	PRO	0	0.061	0.024	17.486	0.004	0.004	0.000	0.000	0.000	0.000
155	A	172	GLY	0	0.006	0.003	20.146	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.028	-0.041	15.534	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	174	VAL	0	0.016	0.037	18.643	0.018	0.018	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.003	-0.004	21.229	0.002	0.002	0.000	0.000	0.000	0.000
159	A	176	SER	0	-0.024	-0.007	20.238	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	THR	0	0.018	-0.012	19.975	0.013	0.013	0.000	0.000	0.000	0.000
161	A	178	ALA	0	-0.035	-0.022	22.244	0.003	0.003	0.000	0.000	0.000	0.000
162	A	179	CYS	0	-0.065	-0.043	25.405	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.003	0.031	24.500	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	181	THR	0	-0.017	-0.031	25.540	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	PRO	0	0.031	0.029	26.663	0.018	0.018	0.000	0.000	0.000	0.000
166	A	183	GLY	0	0.022	0.008	28.104	0.007	0.007	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.053	0.014	25.150	0.005	0.005	0.000	0.000	0.000	0.000
168	A	185	VAL	0	-0.025	0.002	23.235	0.023	0.023	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.021	0.011	24.791	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.016	0.009	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.780	-0.882	25.542	0.181	0.181	0.000	0.000	0.000	0.000
172	A	189	VAL	0	0.021	0.014	21.887	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.010	0.008	24.484	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.044	-0.009	27.323	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	192	GLN	0	-0.074	-0.047	23.748	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	193	LYS	1	0.918	0.975	25.096	-0.152	-0.152	0.000	0.000	0.000	0.000
177	A	194	PRO	0	-0.020	-0.017	20.823	0.007	0.007	0.000	0.000	0.000	0.000
178	A	195	TYR	0	0.050	0.023	18.458	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.012	0.001	20.606	0.003	0.003	0.000	0.000	0.000	0.000
180	A	197	LYS	1	0.918	0.949	18.781	-0.394	-0.394	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.050	0.034	21.357	0.009	0.009	0.000	0.000	0.000	0.000
182	A	199	VAL	0	-0.010	0.012	21.586	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	200	ASP	-1	-0.706	-0.828	18.906	0.430	0.430	0.000	0.000	0.000	0.000
184	A	201	CYS	0	-0.059	-0.042	22.125	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	TRP	0	0.043	0.039	25.520	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	203	SER	0	-0.001	-0.010	23.666	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	204	ILE	0	-0.012	-0.008	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	205	GLY	0	0.028	0.009	26.566	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	206	VAL	0	0.024	-0.004	28.505	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	207	ILE	0	-0.014	-0.007	24.993	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.014	-0.017	29.293	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	209	TYR	0	0.001	-0.020	31.779	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	210	ILE	0	0.006	0.018	30.362	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	211	LEU	0	-0.022	-0.015	29.857	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.033	-0.003	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	213	CYS	0	-0.066	-0.009	37.139	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	214	GLY	0	0.012	0.002	36.274	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.047	-0.070	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.033	0.001	32.760	0.008	0.008	0.000	0.000	0.000	0.000
200	A	217	PRO	0	-0.018	0.000	32.716	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	218	PHE	0	-0.020	-0.022	31.780	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	219	TYR	0	-0.071	-0.053	34.731	0.002	0.002	0.000	0.000	0.000	0.000
203	A	220	ASP	-1	-0.838	-0.926	37.374	0.064	0.064	0.000	0.000	0.000	0.000
204	A	221	GLU	-1	-0.923	-0.954	37.863	0.065	0.065	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.065	-0.028	39.138	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.831	-0.918	33.731	0.063	0.063	0.000	0.000	0.000	0.000
207	A	224	ALA	0	-0.047	-0.021	35.200	0.005	0.005	0.000	0.000	0.000	0.000
208	A	225	LYS	1	0.806	0.890	37.138	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	226	LEU	0	0.039	0.032	32.887	0.005	0.005	0.000	0.000	0.000	0.000
210	A	227	PHE	0	-0.001	-0.017	29.088	0.008	0.008	0.000	0.000	0.000	0.000
211	A	228	GLU	-1	-0.897	-0.920	33.799	0.070	0.070	0.000	0.000	0.000	0.000
212	A	229	GLN	0	0.017	-0.001	36.458	0.010	0.010	0.000	0.000	0.000	0.000
213	A	230	ILE	0	0.023	0.024	29.943	0.004	0.004	0.000	0.000	0.000	0.000
214	A	231	LEU	0	-0.053	-0.027	30.678	0.006	0.006	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.764	0.867	33.293	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	233	ALA	0	-0.004	-0.011	34.140	0.000	0.000	0.000	0.000	0.000	0.000
217	A	234	GLU	-1	-0.893	-0.916	35.617	0.085	0.085	0.000	0.000	0.000	0.000
218	A	235	TYR	0	-0.019	-0.015	35.793	0.001	0.001	0.000	0.000	0.000	0.000
219	A	236	GLU	-1	-0.859	-0.923	38.999	0.099	0.099	0.000	0.000	0.000	0.000
220	A	237	PHE	0	-0.028	-0.031	37.667	0.006	0.006	0.000	0.000	0.000	0.000
221	A	238	ASP	-1	-0.792	-0.861	41.921	0.098	0.098	0.000	0.000	0.000	0.000
222	A	239	SER	0	-0.028	-0.026	44.539	0.002	0.002	0.000	0.000	0.000	0.000
223	A	240	PRO	0	-0.060	-0.044	47.349	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	241	TYR	0	-0.054	-0.032	42.549	0.002	0.002	0.000	0.000	0.000	0.000
225	A	242	TRP	0	0.040	0.025	37.043	0.009	0.009	0.000	0.000	0.000	0.000
226	A	243	ASP	-1	-0.852	-0.908	43.875	0.092	0.092	0.000	0.000	0.000	0.000
227	A	244	ASP	-1	-0.848	-0.911	46.223	0.102	0.102	0.000	0.000	0.000	0.000
228	A	245	ILE	0	-0.016	0.016	40.216	0.005	0.005	0.000	0.000	0.000	0.000
229	A	246	SER	0	-0.032	-0.058	41.273	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.748	-0.884	41.947	0.116	0.116	0.000	0.000	0.000	0.000
231	A	248	SER	0	-0.057	-0.030	40.389	0.002	0.002	0.000	0.000	0.000	0.000
232	A	249	ALA	0	0.046	0.025	37.573	0.006	0.006	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.868	0.948	37.195	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	251	ASP	-1	-0.865	-0.922	38.411	0.146	0.146	0.000	0.000	0.000	0.000
235	A	252	PHE	0	-0.001	-0.006	30.418	0.005	0.005	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.026	0.016	33.631	0.007	0.007	0.000	0.000	0.000	0.000
237	A	254	ARG	1	0.836	0.909	34.122	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	255	HIS	1	0.784	0.889	34.170	-0.152	-0.152	0.000	0.000	0.000	0.000
239	A	256	LEU	0	-0.019	0.009	28.351	0.006	0.006	0.000	0.000	0.000	0.000
240	A	257	MET	0	-0.039	0.001	30.131	0.010	0.010	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.839	-0.904	32.521	0.117	0.117	0.000	0.000	0.000	0.000
242	A	259	LYS	1	0.917	0.937	31.911	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.890	-0.927	31.716	0.139	0.139	0.000	0.000	0.000	0.000
244	A	261	PRO	0	-0.003	-0.013	27.435	0.005	0.005	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.934	-0.968	28.785	0.192	0.192	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.775	0.875	30.708	-0.120	-0.120	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.675	0.816	26.770	-0.194	-0.194	0.000	0.000	0.000	0.000
248	A	265	PHE	0	-0.040	-0.017	29.830	0.006	0.006	0.000	0.000	0.000	0.000
249	A	266	THR	0	0.051	-0.004	26.212	0.017	0.017	0.000	0.000	0.000	0.000
250	A	267	CYS	0	0.024	0.015	23.377	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	268	GLU	-1	-0.787	-0.889	25.509	0.311	0.311	0.000	0.000	0.000	0.000
252	A	269	GLN	0	-0.015	0.019	28.269	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	270	ALA	0	0.006	0.007	28.619	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	271	LEU	0	0.008	-0.006	25.821	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	272	GLN	0	-0.031	-0.028	30.266	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	273	HIS	0	-0.005	0.012	33.288	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	274	PRO	0	0.016	-0.005	35.317	0.005	0.005	0.000	0.000	0.000	0.000
258	A	275	TRP	0	-0.026	0.005	32.827	0.000	0.000	0.000	0.000	0.000	0.000
259	A	276	ILE	0	-0.047	0.003	30.567	0.006	0.006	0.000	0.000	0.000	0.000
260	A	277	ALA	0	0.017	0.009	33.928	0.007	0.007	0.000	0.000	0.000	0.000
261	A	278	GLY	0	-0.045	-0.024	35.245	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.866	-0.907	38.682	0.157	0.157	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.067	-0.044	39.926	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.026	0.033	38.019	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.016	-0.011	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	283	ASP	-1	-0.890	-0.960	41.603	0.150	0.150	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.770	0.868	43.498	-0.107	-0.107	0.000	0.000	0.000	0.000
268	A	285	ASN	0	-0.019	-0.017	43.058	0.010	0.010	0.000	0.000	0.000	0.000
269	A	286	ILE	0	0.011	0.002	39.225	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	287	HIS	0	-0.013	0.006	39.287	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	288	GLN	0	-0.007	0.015	41.489	0.000	0.000	0.000	0.000	0.000	0.000
272	A	289	SER	0	0.012	0.001	43.091	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	290	VAL	0	0.050	0.034	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.041	0.002	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	292	GLU	-1	-0.944	-0.968	39.456	0.090	0.090	0.000	0.000	0.000	0.000
276	A	293	GLN	0	0.027	0.030	39.560	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	294	ILE	0	0.047	0.040	34.336	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.859	0.938	36.426	-0.120	-0.120	0.000	0.000	0.000	0.000
279	A	296	LYS	1	0.737	0.862	38.657	-0.099	-0.099	0.000	0.000	0.000	0.000
280	A	297	ASN	0	-0.060	-0.044	35.056	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	298	PHE	0	-0.017	-0.013	31.045	0.002	0.002	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.007	0.025	32.243	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:TRP)