FMO DATABASE

FMODB ID: JLLK9

Calculation Name: 4U9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9C

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4578382.410166
FMO2-HF: Nuclear repulsion	4459062.195624
FMO2-HF: Total energy	-119320.214542
FMO2-MP2: Total energy	-119675.655553

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:41:PRO)

Summations of interaction energy for fragment #1(A:41:PRO)

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.
-16.775	-7.082	3.492	-4.877	-8.308	-0.006

Interaction energy analysis for fragmet #1(A:41:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.002

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	43	ASN	0	-0.028	-0.018	2.552	-2.410	1.006	0.203	-1.591	-2.029	0.000
4	A	44	ARG	1	0.901	0.981	2.488	-12.416	-8.164	3.032	-2.536	-4.747	-0.002
5	A	45	PRO	0	0.051	0.039	3.564	-0.934	-0.719	0.020	-0.040	-0.196	0.000
6	A	46	ALA	0	-0.009	-0.016	6.909	0.396	0.396	0.000	0.000	0.000	0.000
7	A	47	VAL	0	0.031	0.029	8.817	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	48	GLY	0	0.084	0.035	10.496	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	49	ALA	0	-0.065	-0.020	8.230	0.064	0.064	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.021	0.011	9.864	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	51	MET	0	0.002	0.027	8.387	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.812	0.871	12.008	0.088	0.088	0.000	0.000	0.000	0.000
13	A	53	LEU	0	-0.006	-0.021	14.489	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	54	PRO	0	-0.006	0.025	15.196	0.024	0.024	0.000	0.000	0.000	0.000
15	A	55	ARG	1	0.811	0.885	16.862	0.088	0.088	0.000	0.000	0.000	0.000
16	A	56	ARG	1	0.767	0.883	20.180	0.135	0.135	0.000	0.000	0.000	0.000
17	A	57	ASN	0	0.019	-0.004	21.150	0.018	0.018	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.022	-0.021	23.637	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	59	ALA	0	-0.030	0.004	26.982	0.006	0.006	0.000	0.000	0.000	0.000
20	A	60	SER	0	-0.001	-0.014	28.910	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.010	0.006	31.275	0.002	0.002	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.884	0.939	30.335	0.050	0.050	0.000	0.000	0.000	0.000
23	A	63	GLN	0	-0.076	-0.017	30.844	0.003	0.003	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.827	-0.916	33.601	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.023	0.036	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	66	THR	0	-0.020	-0.021	35.302	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	67	GLU	-1	-0.884	-0.956	35.402	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	68	ILE	0	-0.054	-0.020	33.171	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	70	PRO	0	-0.005	0.017	32.165	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	ASP	-1	-0.860	-0.941	33.242	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	72	LYS	1	0.874	0.932	34.115	0.074	0.074	0.000	0.000	0.000	0.000
32	A	73	HIS	1	0.871	0.936	29.252	0.093	0.093	0.000	0.000	0.000	0.000
33	A	74	GLN	0	0.041	0.022	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.001	0.001	25.320	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	76	GLU	-1	-0.800	-0.905	18.769	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	77	GLU	-1	-0.814	-0.893	23.138	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	78	HIS	0	-0.089	-0.077	17.716	0.009	0.009	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.033	0.001	15.378	0.004	0.004	0.000	0.000	0.000	0.000
39	A	80	PRO	0	0.006	0.005	13.322	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.000	-0.006	10.634	0.024	0.024	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.956	0.962	8.070	0.297	0.297	0.000	0.000	0.000	0.000
42	A	83	GLU	-1	-0.748	-0.880	3.340	-1.699	-1.375	0.013	-0.073	-0.264	0.000
43	A	84	LYS	1	0.863	0.924	3.898	-0.489	-0.108	0.005	-0.136	-0.249	-0.001
44	A	85	ASP	-1	-0.893	-0.940	4.927	0.001	0.029	-0.001	-0.003	-0.024	0.000
45	A	86	ILE	0	-0.080	-0.023	4.304	-0.049	0.061	-0.001	-0.014	-0.095	0.000
46	A	87	LEU	0	-0.020	-0.006	6.396	0.272	0.272	0.000	0.000	0.000	0.000
47	A	88	PHE	0	-0.016	-0.032	2.902	-0.609	0.358	0.221	-0.484	-0.704	-0.003
48	A	89	LEU	0	-0.082	-0.032	8.066	0.050	0.050	0.000	0.000	0.000	0.000
49	A	90	ASP	-1	-0.905	-0.951	11.531	0.464	0.464	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.045	0.013	13.857	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	92	THR	0	0.009	-0.009	17.586	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.009	-0.019	18.905	0.000	0.000	0.000	0.000	0.000	0.000
53	A	94	LYS	1	0.910	0.964	20.119	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	95	GLU	-1	-0.842	-0.912	19.369	0.154	0.154	0.000	0.000	0.000	0.000
55	A	96	GLN	0	-0.021	-0.014	14.739	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	97	ALA	0	0.039	0.016	17.278	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.896	-0.958	19.537	0.048	0.048	0.000	0.000	0.000	0.000
58	A	99	LYS	1	0.849	0.941	15.273	-0.258	-0.258	0.000	0.000	0.000	0.000
59	A	100	LEU	0	0.004	0.006	14.296	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.913	0.946	18.160	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.910	0.960	17.981	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.938	0.975	14.005	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.018	0.003	19.759	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	105	ASN	0	-0.029	-0.012	22.175	0.001	0.001	0.000	0.000	0.000	0.000
65	A	106	GLU	-1	-0.899	-0.962	20.055	0.100	0.100	0.000	0.000	0.000	0.000
66	A	107	ARG	1	0.782	0.921	22.021	0.041	0.041	0.000	0.000	0.000	0.000
67	A	108	TYR	0	-0.042	-0.052	24.126	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.023	0.005	27.412	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.854	-0.904	29.370	0.001	0.001	0.000	0.000	0.000	0.000
70	A	111	VAL	0	0.000	0.017	27.174	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.969	0.980	30.052	0.023	0.023	0.000	0.000	0.000	0.000
72	A	113	VAL	0	-0.019	-0.011	24.815	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.052	-0.023	26.677	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	THR	0	0.008	-0.004	24.505	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	116	SER	0	0.076	0.057	22.819	0.001	0.001	0.000	0.000	0.000	0.000
76	A	117	LYS	1	0.911	0.962	25.056	0.014	0.014	0.000	0.000	0.000	0.000
77	A	118	LYS	1	0.991	0.982	27.271	0.040	0.040	0.000	0.000	0.000	0.000
78	A	119	GLU	-1	-0.917	-0.959	25.102	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	120	GLU	-1	-0.738	-0.906	22.359	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	121	GLU	-1	-0.919	-0.948	26.684	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	122	LYS	1	0.868	0.955	29.542	0.071	0.071	0.000	0.000	0.000	0.000
82	A	123	TYR	0	-0.019	-0.009	26.420	0.000	0.000	0.000	0.000	0.000	0.000
83	A	124	GLN	0	-0.046	-0.042	28.572	0.007	0.007	0.000	0.000	0.000	0.000
84	A	125	TYR	0	-0.063	-0.029	23.031	0.005	0.005	0.000	0.000	0.000	0.000
85	A	126	GLN	0	-0.051	-0.033	25.675	0.005	0.005	0.000	0.000	0.000	0.000
86	A	127	PHE	0	-0.028	-0.021	21.577	0.013	0.013	0.000	0.000	0.000	0.000
87	A	128	VAL	0	-0.023	0.005	18.612	0.009	0.009	0.000	0.000	0.000	0.000
88	A	129	ARG	1	0.837	0.917	18.624	0.022	0.022	0.000	0.000	0.000	0.000
89	A	130	ALA	0	0.014	0.011	17.807	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	131	GLY	0	0.043	0.022	18.369	0.006	0.006	0.000	0.000	0.000	0.000
91	A	132	TYR	0	-0.002	-0.016	18.723	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	133	VAL	0	-0.059	-0.029	19.425	0.020	0.020	0.000	0.000	0.000	0.000
93	A	134	PHE	0	0.046	0.024	20.946	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	135	THR	0	0.001	0.004	23.348	0.011	0.011	0.000	0.000	0.000	0.000
95	A	136	ARG	1	0.975	0.984	25.709	0.049	0.049	0.000	0.000	0.000	0.000
96	A	137	ALA	0	-0.037	-0.005	27.294	0.000	0.000	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.847	-0.950	29.277	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	139	GLY	0	-0.033	-0.015	32.931	0.004	0.004	0.000	0.000	0.000	0.000
99	A	140	LYS	1	0.797	0.900	29.976	0.011	0.011	0.000	0.000	0.000	0.000
100	A	141	ASP	-1	-0.892	-0.939	31.693	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	142	ASN	0	-0.095	-0.069	28.134	0.001	0.001	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.836	-0.910	22.377	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	144	LYS	1	0.909	0.942	26.628	0.024	0.024	0.000	0.000	0.000	0.000
104	A	145	GLU	-1	-0.891	-0.931	24.422	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	146	LYS	1	0.913	0.921	29.072	0.008	0.008	0.000	0.000	0.000	0.000
106	A	147	THR	0	-0.062	0.039	32.507	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	SER	0	0.082	0.082	35.136	0.001	0.001	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.890	-0.956	37.347	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.049	-0.004	36.070	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	151	LYS	1	0.858	0.856	34.026	0.043	0.043	0.000	0.000	0.000	0.000
111	A	152	GLU	-1	-0.897	-0.976	31.134	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	153	PHE	0	0.062	0.052	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	154	VAL	0	-0.016	-0.009	24.220	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	155	ASN	0	-0.026	-0.008	26.182	0.004	0.004	0.000	0.000	0.000	0.000
115	A	156	ARG	1	0.904	0.960	19.803	0.090	0.090	0.000	0.000	0.000	0.000
116	A	157	PHE	0	0.049	0.014	24.358	0.009	0.009	0.000	0.000	0.000	0.000
117	A	158	SER	0	0.056	0.041	24.369	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	159	TYR	0	0.036	0.037	24.177	0.004	0.004	0.000	0.000	0.000	0.000
119	A	160	ASP	-1	-0.746	-0.868	19.556	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	161	GLY	0	0.013	0.006	19.641	0.006	0.006	0.000	0.000	0.000	0.000
121	A	162	PHE	0	-0.039	-0.015	14.387	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	163	VAL	0	0.002	0.012	14.904	0.019	0.019	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.010	-0.025	13.821	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	165	TYR	0	0.007	0.004	10.001	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	166	SER	0	-0.020	-0.026	13.746	0.014	0.014	0.000	0.000	0.000	0.000
126	A	167	GLY	0	0.008	0.010	15.362	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	168	GLU	-1	-0.815	-0.916	16.543	0.124	0.124	0.000	0.000	0.000	0.000
128	A	169	ARG	1	0.875	0.933	19.130	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	170	PRO	0	0.043	0.029	16.210	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	171	SER	0	-0.006	-0.023	18.466	0.009	0.009	0.000	0.000	0.000	0.000
131	A	172	GLN	0	-0.048	-0.035	18.880	0.012	0.012	0.000	0.000	0.000	0.000
132	A	173	SER	0	-0.017	0.000	22.305	0.004	0.004	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.019	0.002	19.798	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	175	PRO	0	0.022	0.019	24.358	0.007	0.007	0.000	0.000	0.000	0.000
135	A	176	SER	0	-0.062	-0.030	25.766	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	177	ALA	0	0.036	0.016	27.687	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	178	GLY	0	0.009	0.021	29.500	0.003	0.003	0.000	0.000	0.000	0.000
138	A	179	THR	0	-0.014	-0.015	28.218	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	180	VAL	0	-0.011	0.003	26.611	0.006	0.006	0.000	0.000	0.000	0.000
140	A	181	GLN	0	-0.033	-0.019	26.831	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	182	TYR	0	-0.035	-0.048	23.922	0.004	0.004	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.030	-0.006	26.400	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	184	GLY	0	0.033	0.002	23.950	0.009	0.009	0.000	0.000	0.000	0.000
144	A	185	ASN	0	0.001	0.025	22.231	0.005	0.005	0.000	0.000	0.000	0.000
145	A	186	TRP	0	-0.052	-0.034	18.843	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.036	-0.002	18.265	0.017	0.017	0.000	0.000	0.000	0.000
147	A	188	TYR	0	-0.012	-0.040	16.748	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	189	MET	0	-0.002	0.032	14.799	0.053	0.053	0.000	0.000	0.000	0.000
149	A	190	THR	0	-0.010	-0.011	15.362	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	191	ASP	-1	-0.807	-0.879	15.807	-0.289	-0.289	0.000	0.000	0.000	0.000
151	A	192	ALA	0	-0.008	0.018	16.962	0.025	0.025	0.000	0.000	0.000	0.000
152	A	193	LYS	1	0.946	0.958	20.070	0.211	0.211	0.000	0.000	0.000	0.000
153	A	194	ARG	1	0.823	0.923	22.554	0.107	0.107	0.000	0.000	0.000	0.000
154	A	195	HIS	0	-0.017	-0.015	26.018	0.006	0.006	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.817	0.912	20.303	0.212	0.212	0.000	0.000	0.000	0.000
156	A	197	THR	0	0.040	0.023	26.387	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	198	GLY	0	0.045	0.033	29.872	0.004	0.004	0.000	0.000	0.000	0.000
158	A	199	LYS	1	0.921	0.943	33.073	0.083	0.083	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.021	0.000	32.370	0.004	0.004	0.000	0.000	0.000	0.000
160	A	201	VAL	0	0.010	0.005	31.648	0.004	0.004	0.000	0.000	0.000	0.000
161	A	202	SER	0	0.000	0.023	32.227	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	203	SER	0	0.004	-0.011	27.705	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	204	THR	0	-0.032	-0.024	30.118	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	205	ASP	-1	-0.826	-0.915	32.929	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	206	LEU	0	-0.085	-0.043	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	207	GLY	0	0.007	0.012	28.815	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	208	TYR	0	-0.020	0.020	23.850	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	209	THR	0	-0.056	-0.087	28.392	0.009	0.009	0.000	0.000	0.000	0.000
169	A	210	THR	0	0.012	-0.008	28.772	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	211	TYR	0	0.016	0.019	27.416	0.004	0.004	0.000	0.000	0.000	0.000
171	A	212	TYR	0	-0.009	0.000	23.109	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.003	0.002	22.547	0.001	0.001	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.038	0.025	23.151	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.862	-0.951	23.568	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	216	ILE	0	-0.039	-0.012	21.294	0.001	0.001	0.000	0.000	0.000	0.000
176	A	217	GLY	0	0.030	0.027	18.811	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.025	0.001	19.791	0.025	0.025	0.000	0.000	0.000	0.000
178	A	219	THR	0	-0.009	-0.020	19.624	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	220	SER	0	0.033	-0.003	20.823	0.005	0.005	0.000	0.000	0.000	0.000
180	A	221	TYR	0	0.002	-0.012	20.275	0.007	0.007	0.000	0.000	0.000	0.000
181	A	222	GLU	-1	-0.871	-0.905	24.519	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	223	ALA	0	-0.017	0.000	25.784	0.001	0.001	0.000	0.000	0.000	0.000
183	A	224	ARG	1	0.898	0.941	27.415	0.088	0.088	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.862	-0.915	29.712	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	226	ALA	0	-0.004	-0.010	29.273	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.797	-0.891	31.405	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	228	ASP	-1	-0.908	-0.964	32.295	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.692	0.844	33.297	0.067	0.067	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.927	-0.968	29.070	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.984	1.018	27.683	0.084	0.084	0.000	0.000	0.000	0.000
191	A	232	HIS	0	0.001	-0.005	23.906	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	233	PRO	0	0.030	0.035	24.773	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	234	ALA	0	-0.024	-0.019	22.608	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	235	GLU	-1	-0.862	-0.930	24.587	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	236	TYR	0	-0.007	-0.033	19.694	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.035	-0.006	24.234	0.018	0.018	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.001	-0.001	21.772	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	239	ASP	-1	-0.763	-0.847	23.939	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	240	PHE	0	0.022	-0.015	22.146	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	241	ASP	-1	-0.858	-0.909	25.515	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	242	ASN	0	-0.111	-0.096	25.508	0.005	0.005	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.841	0.924	20.831	0.033	0.033	0.000	0.000	0.000	0.000
203	A	244	THR	0	0.000	-0.003	20.396	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	245	LEU	0	0.018	0.023	18.110	0.017	0.017	0.000	0.000	0.000	0.000
205	A	246	ASN	0	-0.022	-0.023	20.294	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	247	GLY	0	0.032	0.005	22.087	0.018	0.018	0.000	0.000	0.000	0.000
207	A	248	LYS	1	0.907	0.979	22.845	0.134	0.134	0.000	0.000	0.000	0.000
208	A	249	LEU	0	0.018	0.024	18.227	0.011	0.011	0.000	0.000	0.000	0.000
209	A	250	ILE	0	0.018	0.010	22.866	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	LYS	1	0.876	0.935	25.961	0.139	0.139	0.000	0.000	0.000	0.000
211	A	252	ASN	0	-0.058	-0.033	27.717	0.004	0.004	0.000	0.000	0.000	0.000
212	A	253	GLN	0	-0.033	-0.022	31.264	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	254	TYR	0	0.020	0.014	32.947	0.005	0.005	0.000	0.000	0.000	0.000
214	A	255	VAL	0	0.024	0.027	35.477	0.000	0.000	0.000	0.000	0.000	0.000
215	A	256	GLN	0	-0.108	-0.071	38.921	0.005	0.005	0.000	0.000	0.000	0.000
216	A	257	ASN	0	0.011	-0.020	36.776	0.004	0.004	0.000	0.000	0.000	0.000
217	A	258	LYN	0	0.009	-0.005	37.755	0.003	0.003	0.000	0.000	0.000	0.000
218	A	259	SER	0	0.070	-0.008	42.904	0.002	0.002	0.000	0.000	0.000	0.000
219	A	260	ASN	0	-0.037	0.008	42.572	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	261	PRO	0	-0.009	0.025	40.610	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	262	ASN	0	-0.019	-0.012	40.011	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	263	GLU	-1	-0.841	-0.908	41.262	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	264	PRO	0	-0.018	0.002	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.981	0.991	33.883	0.072	0.072	0.000	0.000	0.000	0.000
225	A	266	LYS	1	0.980	0.978	35.461	0.077	0.077	0.000	0.000	0.000	0.000
226	A	267	PRO	0	0.023	0.021	31.481	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	268	LEU	0	0.005	0.010	28.435	0.004	0.004	0.000	0.000	0.000	0.000
228	A	269	THR	0	0.045	0.020	25.525	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	270	ILE	0	-0.053	-0.013	21.828	0.002	0.002	0.000	0.000	0.000	0.000
230	A	271	TYR	0	0.026	-0.004	17.848	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	272	ASP	-1	-0.861	-0.927	21.905	-0.179	-0.179	0.000	0.000	0.000	0.000
232	A	273	ILE	0	-0.053	-0.035	17.115	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	274	THR	0	0.008	0.002	18.031	0.030	0.030	0.000	0.000	0.000	0.000
234	A	275	ALA	0	-0.008	-0.008	15.306	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	276	THR	0	0.036	0.029	15.425	0.031	0.031	0.000	0.000	0.000	0.000
236	A	277	LEU	0	-0.047	-0.034	15.564	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	278	ASP	-1	-0.930	-0.959	14.171	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	279	GLY	0	0.024	0.019	15.289	0.022	0.022	0.000	0.000	0.000	0.000
239	A	280	ASN	0	-0.059	-0.034	15.519	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	281	ARG	1	0.930	0.955	8.425	0.142	0.142	0.000	0.000	0.000	0.000
241	A	282	PHE	0	0.001	0.005	13.099	0.006	0.006	0.000	0.000	0.000	0.000
242	A	283	THR	0	-0.011	-0.016	9.637	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	284	GLY	0	-0.007	-0.012	11.842	0.086	0.086	0.000	0.000	0.000	0.000
244	A	285	SER	0	-0.010	0.005	12.492	-0.141	-0.141	0.000	0.000	0.000	0.000
245	A	286	ALA	0	0.007	0.019	14.941	0.057	0.057	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.887	0.951	16.954	0.315	0.315	0.000	0.000	0.000	0.000
247	A	288	VAL	0	-0.020	0.000	19.966	0.025	0.025	0.000	0.000	0.000	0.000
248	A	289	SER	0	0.014	0.007	22.010	0.010	0.010	0.000	0.000	0.000	0.000
249	A	290	THR	0	0.050	0.005	25.491	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	291	GLU	-1	-0.838	-0.921	28.516	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	292	VAL	0	-0.050	-0.015	24.782	0.009	0.009	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.935	0.962	23.800	0.240	0.240	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.043	-0.030	27.913	0.009	0.009	0.000	0.000	0.000	0.000
254	A	295	GLN	0	-0.032	-0.013	31.452	0.005	0.005	0.000	0.000	0.000	0.000
255	A	296	HIS	1	0.844	0.927	29.392	0.138	0.138	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.067	0.028	29.271	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	298	ASP	-1	-0.909	-0.955	29.517	-0.123	-0.123	0.000	0.000	0.000	0.000
258	A	299	LYS	1	0.885	0.941	29.090	0.121	0.121	0.000	0.000	0.000	0.000
259	A	300	GLU	-1	-0.792	-0.892	26.050	-0.151	-0.151	0.000	0.000	0.000	0.000
260	A	301	TYR	0	0.006	0.034	24.365	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.044	-0.020	24.252	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.086	-0.053	21.668	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	304	PHE	0	-0.043	-0.020	19.476	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	305	HIS	1	0.900	0.930	18.540	0.328	0.328	0.000	0.000	0.000	0.000
265	A	306	THR	0	-0.055	-0.014	16.240	0.032	0.032	0.000	0.000	0.000	0.000
266	A	307	ASP	-1	-0.830	-0.904	17.340	-0.353	-0.353	0.000	0.000	0.000	0.000
267	A	308	ALA	0	-0.007	-0.017	12.361	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.848	-0.922	13.501	-0.451	-0.451	0.000	0.000	0.000	0.000
269	A	310	GLN	0	-0.002	-0.016	10.544	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	311	ARG	1	0.793	0.898	7.309	1.038	1.038	0.000	0.000	0.000	0.000
271	A	312	LEU	0	-0.023	0.002	9.520	-0.080	-0.080	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.819	-0.907	6.532	-0.940	-0.940	0.000	0.000	0.000	0.000
273	A	314	GLY	0	0.017	-0.003	9.977	0.010	0.010	0.000	0.000	0.000	0.000
274	A	315	GLY	0	-0.019	0.006	12.608	0.029	0.029	0.000	0.000	0.000	0.000
275	A	316	PHE	0	-0.009	-0.002	14.931	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	317	PHE	0	-0.028	-0.019	14.121	0.036	0.036	0.000	0.000	0.000	0.000
277	A	318	GLY	0	0.013	0.022	20.083	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.873	-0.922	23.567	0.055	0.055	0.000	0.000	0.000	0.000
279	A	320	ASN	0	-0.016	-0.013	24.999	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	321	GLY	0	0.039	0.014	22.482	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	322	GLU	-1	-0.818	-0.897	23.388	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	323	GLU	-1	-0.719	-0.860	22.002	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.040	-0.002	18.508	0.006	0.006	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.009	-0.015	16.121	0.000	0.000	0.000	0.000	0.000	0.000
285	A	326	GLY	0	0.016	0.006	12.563	0.008	0.008	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.808	0.900	5.054	1.584	1.584	0.000	0.000	0.000	0.000
287	A	328	PHE	0	0.029	0.011	10.480	-0.053	-0.053	0.000	0.000	0.000	0.000
288	A	329	ILE	0	-0.018	-0.004	6.914	0.043	0.043	0.000	0.000	0.000	0.000
289	A	330	SER	0	0.013	0.003	10.335	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	331	ASN	0	0.006	-0.028	11.262	-0.179	-0.179	0.000	0.000	0.000	0.000
291	A	332	ASP	-1	-0.799	-0.874	11.926	-0.482	-0.482	0.000	0.000	0.000	0.000
292	A	333	ASN	0	-0.045	-0.026	8.678	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	334	SER	0	-0.017	-0.024	11.836	0.063	0.063	0.000	0.000	0.000	0.000
294	A	335	VAL	0	0.005	-0.004	13.955	0.065	0.065	0.000	0.000	0.000	0.000
295	A	336	PHE	0	0.005	0.002	8.652	-0.097	-0.097	0.000	0.000	0.000	0.000
296	A	337	GLY	0	0.013	0.005	12.646	0.102	0.102	0.000	0.000	0.000	0.000
297	A	338	VAL	0	-0.061	-0.024	12.732	-0.076	-0.076	0.000	0.000	0.000	0.000
298	A	339	PHE	0	-0.004	-0.009	14.197	0.031	0.031	0.000	0.000	0.000	0.000
299	A	340	ALA	0	0.042	0.023	16.927	0.002	0.002	0.000	0.000	0.000	0.000
300	A	341	GLY	0	0.024	0.012	19.626	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	342	LYS	1	0.839	0.915	22.688	0.047	0.047	0.000	0.000	0.000	0.000
302	A	343	GLN	0	-0.016	0.004	25.528	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	344	LYS	1	0.839	0.922	27.958	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:PRO)