FMO DATABASE

FMODB ID: 72KKK

Calculation Name: 5DMX-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DMX

Chain ID: E

ChEMBL ID:

UniProt ID: B2I1J3

Base Structure: X-ray

Registration Date: 2023-06-22

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166834.972329
FMO2-HF: Nuclear repulsion	2090764.134453
FMO2-HF: Total energy	-76070.837876
FMO2-MP2: Total energy	-76294.146254

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(E:4:ALA)

Summations of interaction energy for fragment #1(E:4:ALA)

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.
-11.327	-5.249	3.956	-3.824	-6.212	-0.024

Interaction energy analysis for fragmet #1(E:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.014

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	E	6	LYS	1	0.812	0.895	2.974	-4.380	-2.124	0.102	-1.017	-1.341	0.002
4	E	7	PHE	0	0.016	0.008	2.828	-0.913	0.226	0.252	-0.437	-0.956	-0.002
5	E	8	GLY	0	0.043	0.044	5.881	0.153	0.153	0.000	0.000	0.000	0.000
6	E	9	LYS	1	0.791	0.884	7.067	0.029	0.029	0.000	0.000	0.000	0.000
7	E	10	VAL	0	-0.015	-0.014	7.106	0.102	0.102	0.000	0.000	0.000	0.000
8	E	11	ALA	0	0.012	0.017	9.955	-0.040	-0.040	0.000	0.000	0.000	0.000
9	E	12	VAL	0	-0.005	-0.015	11.591	0.010	0.010	0.000	0.000	0.000	0.000
10	E	13	LEU	0	-0.013	-0.011	13.982	0.034	0.034	0.000	0.000	0.000	0.000
11	E	14	LEU	0	-0.011	-0.005	17.404	0.009	0.009	0.000	0.000	0.000	0.000
12	E	15	GLY	0	0.036	0.015	19.543	0.012	0.012	0.000	0.000	0.000	0.000
13	E	16	GLY	0	0.003	0.003	23.219	0.014	0.014	0.000	0.000	0.000	0.000
14	E	17	LYS	1	0.924	0.950	25.111	0.104	0.104	0.000	0.000	0.000	0.000
15	E	18	SER	0	-0.045	-0.015	27.088	0.011	0.011	0.000	0.000	0.000	0.000
16	E	19	ALA	0	-0.005	-0.009	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
17	E	20	GLU	-1	-0.874	-0.958	27.464	-0.113	-0.113	0.000	0.000	0.000	0.000
18	E	21	ARG	1	0.814	0.904	25.235	0.157	0.157	0.000	0.000	0.000	0.000
19	E	22	ALA	0	0.027	-0.001	25.091	-0.015	-0.015	0.000	0.000	0.000	0.000
20	E	23	VAL	0	0.035	0.012	24.320	-0.012	-0.012	0.000	0.000	0.000	0.000
21	E	24	SER	0	-0.015	-0.017	21.338	-0.017	-0.017	0.000	0.000	0.000	0.000
22	E	25	LEU	0	0.018	0.005	20.502	-0.025	-0.025	0.000	0.000	0.000	0.000
23	E	26	ASP	-1	-0.923	-0.949	20.168	-0.240	-0.240	0.000	0.000	0.000	0.000
24	E	27	SER	0	-0.063	-0.058	19.154	-0.025	-0.025	0.000	0.000	0.000	0.000
25	E	28	GLY	0	0.028	0.014	16.649	-0.034	-0.034	0.000	0.000	0.000	0.000
26	E	29	GLN	0	-0.031	-0.026	15.398	-0.046	-0.046	0.000	0.000	0.000	0.000
27	E	30	ALA	0	-0.009	0.013	15.016	-0.055	-0.055	0.000	0.000	0.000	0.000
28	E	31	VAL	0	0.007	-0.009	11.887	-0.059	-0.059	0.000	0.000	0.000	0.000
29	E	32	LEU	0	0.003	0.009	10.853	-0.127	-0.127	0.000	0.000	0.000	0.000
30	E	33	ASP	-1	-0.853	-0.937	10.394	-0.664	-0.664	0.000	0.000	0.000	0.000
31	E	34	ALA	0	-0.038	-0.017	10.620	-0.095	-0.095	0.000	0.000	0.000	0.000
32	E	35	LEU	0	-0.023	-0.001	6.774	-0.192	-0.192	0.000	0.000	0.000	0.000
33	E	36	LEU	0	-0.012	-0.002	5.616	-0.532	-0.532	0.000	0.000	0.000	0.000
34	E	37	ARG	1	0.802	0.899	7.040	0.471	0.471	0.000	0.000	0.000	0.000
35	E	38	SER	0	-0.058	-0.029	4.641	0.086	0.141	-0.001	-0.006	-0.047	0.000
36	E	39	GLY	0	-0.035	-0.014	2.780	-3.281	-1.634	0.704	-0.975	-1.377	-0.010
37	E	40	VAL	0	-0.022	-0.013	2.251	-2.875	-1.755	2.851	-1.675	-2.296	-0.014
38	E	41	GLN	0	0.002	-0.002	3.249	1.120	0.981	0.048	0.286	-0.195	0.000
39	E	42	ALA	0	0.012	0.007	6.710	0.290	0.290	0.000	0.000	0.000	0.000
40	E	43	GLU	-1	-0.791	-0.863	8.812	-0.421	-0.421	0.000	0.000	0.000	0.000
41	E	44	ALA	0	0.017	0.017	12.607	0.027	0.027	0.000	0.000	0.000	0.000
42	E	45	PHE	0	0.005	-0.007	15.780	0.027	0.027	0.000	0.000	0.000	0.000
43	E	46	ASP	-1	-0.713	-0.831	18.159	-0.190	-0.190	0.000	0.000	0.000	0.000
44	E	47	PRO	0	-0.030	-0.031	21.220	0.015	0.015	0.000	0.000	0.000	0.000
45	E	48	GLN	0	-0.183	-0.085	24.060	0.020	0.020	0.000	0.000	0.000	0.000
46	E	49	ASP	-1	-0.844	-0.908	24.386	-0.159	-0.159	0.000	0.000	0.000	0.000
47	E	50	ARG	1	0.805	0.893	17.191	0.268	0.268	0.000	0.000	0.000	0.000
48	E	51	SER	0	0.022	0.028	24.183	0.007	0.007	0.000	0.000	0.000	0.000
49	E	52	VAL	0	0.043	-0.003	22.759	-0.007	-0.007	0.000	0.000	0.000	0.000
50	E	53	THR	0	-0.035	-0.022	22.849	0.000	0.000	0.000	0.000	0.000	0.000
51	E	54	GLU	-1	-0.825	-0.910	21.009	-0.173	-0.173	0.000	0.000	0.000	0.000
52	E	55	LEU	0	0.003	0.001	17.960	-0.020	-0.020	0.000	0.000	0.000	0.000
53	E	56	VAL	0	0.011	0.004	17.734	-0.013	-0.013	0.000	0.000	0.000	0.000
54	E	57	ASN	0	-0.117	-0.054	17.199	0.025	0.025	0.000	0.000	0.000	0.000
55	E	58	TYR	0	-0.064	-0.055	12.417	-0.020	-0.020	0.000	0.000	0.000	0.000
56	E	59	ASP	-1	-0.836	-0.902	10.823	-0.155	-0.155	0.000	0.000	0.000	0.000
57	E	60	ARG	1	0.814	0.886	8.384	0.196	0.196	0.000	0.000	0.000	0.000
58	E	61	ALA	0	-0.002	-0.002	12.616	-0.071	-0.071	0.000	0.000	0.000	0.000
59	E	62	PHE	0	0.027	0.012	10.757	0.037	0.037	0.000	0.000	0.000	0.000
60	E	63	ILE	0	-0.034	-0.008	13.502	-0.003	-0.003	0.000	0.000	0.000	0.000
61	E	64	VAL	0	0.019	-0.012	16.461	0.003	0.003	0.000	0.000	0.000	0.000
62	E	65	LEU	0	-0.017	0.035	18.519	0.010	0.010	0.000	0.000	0.000	0.000
63	E	66	HIS	0	0.031	0.013	21.043	0.003	0.003	0.000	0.000	0.000	0.000
64	E	67	GLY	0	0.071	0.036	24.691	0.002	0.002	0.000	0.000	0.000	0.000
65	E	68	ARG	1	0.845	0.908	27.363	0.092	0.092	0.000	0.000	0.000	0.000
66	E	69	GLY	0	-0.021	-0.027	27.028	-0.004	-0.004	0.000	0.000	0.000	0.000
67	E	70	GLY	0	0.018	0.013	23.830	-0.005	-0.005	0.000	0.000	0.000	0.000
68	E	71	GLU	-1	-0.732	-0.850	24.136	-0.118	-0.118	0.000	0.000	0.000	0.000
69	E	72	ASP	-1	-0.800	-0.904	26.180	-0.082	-0.082	0.000	0.000	0.000	0.000
70	E	73	GLY	0	0.032	0.013	26.050	0.009	0.009	0.000	0.000	0.000	0.000
71	E	74	GLN	0	-0.092	-0.044	26.619	0.002	0.002	0.000	0.000	0.000	0.000
72	E	75	ILE	0	0.008	0.005	21.039	0.004	0.004	0.000	0.000	0.000	0.000
73	E	76	GLN	0	0.036	0.016	21.702	-0.002	-0.002	0.000	0.000	0.000	0.000
74	E	77	GLY	0	0.008	0.012	23.136	0.009	0.009	0.000	0.000	0.000	0.000
75	E	78	VAL	0	-0.038	-0.029	22.901	0.008	0.008	0.000	0.000	0.000	0.000
76	E	79	LEU	0	-0.009	0.003	17.953	0.000	0.000	0.000	0.000	0.000	0.000
77	E	80	GLU	-1	-0.816	-0.881	21.220	-0.016	-0.016	0.000	0.000	0.000	0.000
78	E	81	TRP	0	-0.046	-0.016	23.306	0.012	0.012	0.000	0.000	0.000	0.000
79	E	82	LEU	0	-0.077	-0.046	21.194	0.008	0.008	0.000	0.000	0.000	0.000
80	E	83	ASN	0	-0.084	-0.029	20.999	0.014	0.014	0.000	0.000	0.000	0.000
81	E	84	ILE	0	-0.013	0.014	15.583	0.010	0.010	0.000	0.000	0.000	0.000
82	E	85	PRO	0	0.020	0.018	13.647	-0.013	-0.013	0.000	0.000	0.000	0.000
83	E	86	TYR	0	-0.054	-0.090	14.754	-0.056	-0.056	0.000	0.000	0.000	0.000
84	E	87	THR	0	0.015	0.023	12.943	0.009	0.009	0.000	0.000	0.000	0.000
85	E	88	GLY	0	-0.014	-0.009	15.875	-0.004	-0.004	0.000	0.000	0.000	0.000
86	E	89	THR	0	-0.042	-0.002	19.117	0.022	0.022	0.000	0.000	0.000	0.000
87	E	90	GLY	0	0.138	0.077	22.746	-0.010	-0.010	0.000	0.000	0.000	0.000
88	E	91	VAL	0	-0.005	-0.010	23.868	-0.002	-0.002	0.000	0.000	0.000	0.000
89	E	92	GLN	0	0.001	0.001	26.939	-0.001	-0.001	0.000	0.000	0.000	0.000
90	E	93	GLY	0	0.088	0.040	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	94	SER	0	-0.044	-0.034	25.411	-0.007	-0.007	0.000	0.000	0.000	0.000
92	E	95	ALA	0	-0.032	-0.009	27.817	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	96	ILE	0	-0.072	-0.031	31.119	0.001	0.001	0.000	0.000	0.000	0.000
94	E	97	GLY	0	0.050	0.024	29.861	0.001	0.001	0.000	0.000	0.000	0.000
95	E	98	MET	0	-0.057	-0.011	29.979	-0.004	-0.004	0.000	0.000	0.000	0.000
96	E	99	ASP	-1	-0.788	-0.872	31.660	-0.042	-0.042	0.000	0.000	0.000	0.000
97	E	100	LYS	1	0.850	0.899	34.756	0.069	0.069	0.000	0.000	0.000	0.000
98	E	101	VAL	0	-0.059	-0.025	37.241	0.003	0.003	0.000	0.000	0.000	0.000
99	E	102	LYS	1	0.877	0.928	36.367	0.040	0.040	0.000	0.000	0.000	0.000
100	E	103	THR	0	0.017	0.000	33.429	0.004	0.004	0.000	0.000	0.000	0.000
101	E	104	LYS	1	0.852	0.933	36.183	0.039	0.039	0.000	0.000	0.000	0.000
102	E	105	GLN	0	0.000	-0.003	39.623	0.002	0.002	0.000	0.000	0.000	0.000
103	E	106	ILE	0	0.025	0.011	34.306	0.003	0.003	0.000	0.000	0.000	0.000
104	E	107	TRP	0	-0.051	-0.011	32.740	0.001	0.001	0.000	0.000	0.000	0.000
105	E	108	GLN	0	-0.014	-0.018	38.483	0.003	0.003	0.000	0.000	0.000	0.000
106	E	109	GLY	0	-0.035	-0.015	41.370	0.002	0.002	0.000	0.000	0.000	0.000
107	E	110	SER	0	-0.033	-0.022	37.357	0.003	0.003	0.000	0.000	0.000	0.000
108	E	111	ASP	-1	-0.962	-0.962	39.285	-0.003	-0.003	0.000	0.000	0.000	0.000
109	E	112	LEU	0	0.018	0.018	35.635	0.000	0.000	0.000	0.000	0.000	0.000
110	E	113	PRO	0	-0.035	0.002	39.779	-0.001	-0.001	0.000	0.000	0.000	0.000
111	E	114	THR	0	0.027	-0.005	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
112	E	115	ALA	0	0.007	0.013	41.929	0.002	0.002	0.000	0.000	0.000	0.000
113	E	116	PRO	0	0.048	0.013	44.265	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	117	TYR	0	-0.002	0.009	43.946	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	184	PHE	0	-0.024	-0.028	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	185	THR	0	-0.040	-0.015	28.870	-0.001	-0.001	0.000	0.000	0.000	0.000
117	E	186	ILE	0	0.034	0.022	28.039	-0.003	-0.003	0.000	0.000	0.000	0.000
118	E	187	SER	0	0.016	0.008	23.408	-0.007	-0.007	0.000	0.000	0.000	0.000
119	E	188	PHE	0	-0.004	-0.012	22.975	0.012	0.012	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.027	0.005	15.679	-0.024	-0.024	0.000	0.000	0.000	0.000
121	E	190	ASN	0	0.024	0.023	16.472	0.019	0.019	0.000	0.000	0.000	0.000
122	E	191	GLY	0	0.048	0.033	18.150	0.021	0.021	0.000	0.000	0.000	0.000
123	E	192	GLN	0	-0.072	-0.031	21.085	0.003	0.003	0.000	0.000	0.000	0.000
124	E	193	PRO	0	-0.026	-0.007	23.200	-0.014	-0.014	0.000	0.000	0.000	0.000
125	E	194	LEU	0	0.001	0.000	21.021	0.001	0.001	0.000	0.000	0.000	0.000
126	E	195	PRO	0	-0.014	-0.008	24.719	0.000	0.000	0.000	0.000	0.000	0.000
127	E	196	VAL	0	-0.043	-0.017	27.585	-0.009	-0.009	0.000	0.000	0.000	0.000
128	E	197	ILE	0	-0.007	-0.003	26.230	0.000	0.000	0.000	0.000	0.000	0.000
129	E	198	ARG	1	0.847	0.916	30.714	0.056	0.056	0.000	0.000	0.000	0.000
130	E	199	LEU	0	0.041	0.020	31.432	-0.005	-0.005	0.000	0.000	0.000	0.000
131	E	200	GLN	0	0.026	0.018	34.848	0.005	0.005	0.000	0.000	0.000	0.000
132	E	221	TYR	0	0.107	0.049	27.319	-0.003	-0.003	0.000	0.000	0.000	0.000
133	E	222	GLY	0	-0.016	-0.026	31.872	-0.006	-0.006	0.000	0.000	0.000	0.000
134	E	223	ILE	0	0.011	0.027	27.316	0.003	0.003	0.000	0.000	0.000	0.000
135	E	224	PRO	0	0.025	-0.010	31.703	-0.004	-0.004	0.000	0.000	0.000	0.000
136	E	225	CYS	0	-0.058	-0.023	32.834	0.000	0.000	0.000	0.000	0.000	0.000
137	E	226	GLY	0	0.040	0.039	35.451	0.001	0.001	0.000	0.000	0.000	0.000
138	E	227	LEU	0	-0.046	-0.011	36.555	0.000	0.000	0.000	0.000	0.000	0.000
139	E	228	SER	0	0.015	-0.024	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
140	E	229	GLU	-1	-0.742	-0.849	33.349	-0.008	-0.008	0.000	0.000	0.000	0.000
141	E	230	THR	0	0.063	0.004	35.362	0.000	0.000	0.000	0.000	0.000	0.000
142	E	231	GLU	-1	-0.859	-0.883	37.819	-0.012	-0.012	0.000	0.000	0.000	0.000
143	E	232	GLU	-1	-0.796	-0.889	30.881	-0.043	-0.043	0.000	0.000	0.000	0.000
144	E	233	LYS	1	0.851	0.908	31.188	0.004	0.004	0.000	0.000	0.000	0.000
145	E	234	LYS	1	0.816	0.893	34.065	0.011	0.011	0.000	0.000	0.000	0.000
146	E	235	LEU	0	0.014	0.004	34.235	0.000	0.000	0.000	0.000	0.000	0.000
147	E	236	GLN	0	0.005	-0.018	28.183	-0.001	-0.001	0.000	0.000	0.000	0.000
148	E	237	ALA	0	0.015	0.015	31.000	0.000	0.000	0.000	0.000	0.000	0.000
149	E	238	LEU	0	-0.023	-0.005	32.838	0.002	0.002	0.000	0.000	0.000	0.000
150	E	239	CYS	0	-0.023	-0.017	30.774	-0.002	-0.002	0.000	0.000	0.000	0.000
151	E	240	LEU	0	0.018	0.018	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
152	E	241	ARG	1	0.875	0.920	29.905	0.005	0.005	0.000	0.000	0.000	0.000
153	E	242	ALA	0	0.008	0.000	32.549	0.001	0.001	0.000	0.000	0.000	0.000
154	E	243	PHE	0	0.014	0.008	23.359	-0.002	-0.002	0.000	0.000	0.000	0.000
155	E	244	GLN	0	0.035	0.003	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
156	E	245	ALA	0	-0.026	0.001	29.425	0.002	0.002	0.000	0.000	0.000	0.000
157	E	246	VAL	0	-0.063	-0.032	29.480	0.000	0.000	0.000	0.000	0.000	0.000
158	E	247	GLY	0	0.015	0.012	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
159	E	248	ALA	0	-0.053	-0.032	25.841	-0.005	-0.005	0.000	0.000	0.000	0.000
160	E	249	GLU	-1	-0.874	-0.946	20.629	0.008	0.008	0.000	0.000	0.000	0.000
161	E	250	GLY	0	-0.021	0.003	19.979	-0.017	-0.017	0.000	0.000	0.000	0.000
162	E	251	TRP	0	-0.038	-0.052	17.917	-0.005	-0.005	0.000	0.000	0.000	0.000
163	E	252	GLY	0	0.055	0.022	20.011	-0.006	-0.006	0.000	0.000	0.000	0.000
164	E	253	ARG	1	0.786	0.883	23.276	0.098	0.098	0.000	0.000	0.000	0.000
165	E	254	ILE	0	0.028	0.035	26.438	0.001	0.001	0.000	0.000	0.000	0.000
166	E	268	GLU	-1	-0.825	-0.898	33.065	-0.065	-0.065	0.000	0.000	0.000	0.000
167	E	269	VAL	0	-0.024	-0.028	27.806	0.001	0.001	0.000	0.000	0.000	0.000
168	E	270	ASN	0	-0.067	-0.025	25.728	0.002	0.002	0.000	0.000	0.000	0.000
169	E	271	THR	0	0.012	-0.008	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	272	VAL	0	0.009	0.020	19.772	-0.004	-0.004	0.000	0.000	0.000	0.000
171	E	273	PRO	0	-0.021	0.011	20.582	0.000	0.000	0.000	0.000	0.000	0.000
172	E	274	GLY	0	-0.015	-0.001	20.776	-0.018	-0.018	0.000	0.000	0.000	0.000
173	E	275	MET	0	-0.020	-0.024	15.058	0.017	0.017	0.000	0.000	0.000	0.000
174	E	276	THR	0	0.046	0.024	18.799	-0.023	-0.023	0.000	0.000	0.000	0.000
175	E	277	SER	0	0.032	-0.002	21.463	-0.002	-0.002	0.000	0.000	0.000	0.000
176	E	278	HIS	0	-0.010	0.018	22.423	0.001	0.001	0.000	0.000	0.000	0.000
177	E	279	SER	0	-0.032	-0.014	21.907	0.018	0.018	0.000	0.000	0.000	0.000
178	E	280	LEU	0	-0.022	-0.033	23.513	-0.003	-0.003	0.000	0.000	0.000	0.000
179	E	281	VAL	0	0.077	0.045	19.718	0.007	0.007	0.000	0.000	0.000	0.000
180	E	282	PRO	0	0.053	0.019	18.577	0.007	0.007	0.000	0.000	0.000	0.000
181	E	283	LYS	1	0.804	0.921	20.077	0.114	0.114	0.000	0.000	0.000	0.000
182	E	284	ALA	0	0.020	0.000	23.351	0.007	0.007	0.000	0.000	0.000	0.000
183	E	285	ALA	0	0.047	0.020	18.134	0.011	0.011	0.000	0.000	0.000	0.000
184	E	286	LYS	1	0.978	0.994	19.746	0.201	0.201	0.000	0.000	0.000	0.000
185	E	287	ALA	0	-0.080	-0.036	20.637	0.009	0.009	0.000	0.000	0.000	0.000
186	E	288	VAL	0	-0.042	-0.025	21.005	0.016	0.016	0.000	0.000	0.000	0.000
187	E	289	GLY	0	-0.016	-0.006	19.591	0.010	0.010	0.000	0.000	0.000	0.000
188	E	290	TYR	0	0.001	0.015	13.608	-0.005	-0.005	0.000	0.000	0.000	0.000
189	E	291	SER	0	-0.054	-0.055	13.168	-0.030	-0.030	0.000	0.000	0.000	0.000
190	E	292	PHE	0	-0.020	-0.032	13.614	0.011	0.011	0.000	0.000	0.000	0.000
191	E	293	ASP	-1	-0.739	-0.872	9.076	-0.716	-0.716	0.000	0.000	0.000	0.000
192	E	294	GLU	-1	-0.820	-0.873	9.427	-0.337	-0.337	0.000	0.000	0.000	0.000
193	E	295	LEU	0	-0.026	-0.010	10.457	0.060	0.060	0.000	0.000	0.000	0.000
194	E	296	CYS	0	-0.034	-0.015	10.257	0.054	0.054	0.000	0.000	0.000	0.000
195	E	297	VAL	0	0.025	0.009	5.807	-0.030	-0.030	0.000	0.000	0.000	0.000
196	E	298	ALA	0	0.012	0.001	8.405	0.114	0.114	0.000	0.000	0.000	0.000
197	E	299	ILE	0	-0.064	-0.030	11.382	0.068	0.068	0.000	0.000	0.000	0.000
198	E	300	LEU	0	0.030	0.013	6.206	0.036	0.036	0.000	0.000	0.000	0.000
199	E	301	GLU	-1	-0.877	-0.927	7.174	0.462	0.462	0.000	0.000	0.000	0.000
200	E	302	GLN	0	0.009	0.015	9.708	0.074	0.074	0.000	0.000	0.000	0.000
201	E	303	THR	0	-0.047	-0.014	10.377	0.027	0.027	0.000	0.000	0.000	0.000
202	E	304	LEU	0	-0.026	-0.008	7.518	0.049	0.049	0.000	0.000	0.000	0.000
203	E	305	GLU	-1	-0.987	-0.981	11.956	0.204	0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:4:ALA)