FMO DATABASE

FMODB ID: G6VZ1

Calculation Name: 5JSZ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: D

ChEMBL ID:

UniProt ID: Q1GBJ0

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	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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2986883.366061
FMO2-HF: Nuclear repulsion	2883337.409711
FMO2-HF: Total energy	-103545.956349
FMO2-MP2: Total energy	-103845.943159

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(D:6:ILE)

Summations of interaction energy for fragment #1(D:6:ILE)

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.
9.756	-6.883	7.441	14.653	-5.455	-0.032

Interaction energy analysis for fragmet #1(D:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : 0.006

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	D	8	ARG	1	0.918	0.944	2.150	13.039	-4.465	7.441	14.791	-4.728	-0.032
4	D	9	TYR	0	0.037	0.004	4.548	-0.058	0.089	-0.001	-0.031	-0.115	0.000
5	D	10	LEU	0	-0.046	-0.006	6.872	0.170	0.170	0.000	0.000	0.000	0.000
6	D	11	PRO	0	0.039	0.010	7.890	-0.115	-0.115	0.000	0.000	0.000	0.000
7	D	12	GLY	0	-0.010	-0.027	11.116	-0.043	-0.043	0.000	0.000	0.000	0.000
8	D	13	THR	0	-0.006	0.000	11.585	0.020	0.020	0.000	0.000	0.000	0.000
9	D	14	THR	0	0.022	0.005	14.074	-0.028	-0.028	0.000	0.000	0.000	0.000
10	D	15	PHE	0	-0.075	-0.011	16.248	-0.015	-0.015	0.000	0.000	0.000	0.000
11	D	16	VAL	0	0.082	0.033	18.228	0.018	0.018	0.000	0.000	0.000	0.000
12	D	17	TYR	0	0.003	-0.008	20.068	0.015	0.015	0.000	0.000	0.000	0.000
13	D	18	ARG	1	0.860	0.963	13.469	-0.305	-0.305	0.000	0.000	0.000	0.000
14	D	19	VAL	0	0.029	0.019	17.760	0.024	0.024	0.000	0.000	0.000	0.000
15	D	20	ASP	-1	-0.716	-0.857	20.064	0.249	0.249	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.027	-0.020	16.251	-0.010	-0.010	0.000	0.000	0.000	0.000
17	D	22	ARG	1	0.857	0.937	18.381	-0.256	-0.256	0.000	0.000	0.000	0.000
18	D	23	ALA	0	0.100	0.064	21.359	-0.006	-0.006	0.000	0.000	0.000	0.000
19	D	24	LYS	1	0.937	0.993	16.601	-0.374	-0.374	0.000	0.000	0.000	0.000
20	D	25	LEU	0	0.053	0.015	16.576	-0.005	-0.005	0.000	0.000	0.000	0.000
21	D	26	LEU	0	-0.019	-0.007	19.806	-0.014	-0.014	0.000	0.000	0.000	0.000
22	D	27	THR	0	-0.011	-0.022	22.714	-0.023	-0.023	0.000	0.000	0.000	0.000
23	D	28	THR	0	-0.037	-0.042	18.166	-0.010	-0.010	0.000	0.000	0.000	0.000
24	D	29	PHE	0	-0.033	-0.030	18.941	-0.011	-0.011	0.000	0.000	0.000	0.000
25	D	30	TYR	0	0.024	0.004	23.107	-0.018	-0.018	0.000	0.000	0.000	0.000
26	D	31	PHE	0	0.031	0.014	24.030	-0.014	-0.014	0.000	0.000	0.000	0.000
27	D	32	ILE	0	-0.002	-0.014	21.665	-0.014	-0.014	0.000	0.000	0.000	0.000
28	D	33	ILE	0	-0.019	-0.009	25.055	-0.010	-0.010	0.000	0.000	0.000	0.000
29	D	34	MET	0	-0.051	-0.010	28.190	-0.011	-0.011	0.000	0.000	0.000	0.000
30	D	35	ILE	0	-0.057	0.001	24.615	-0.009	-0.009	0.000	0.000	0.000	0.000
31	D	36	PHE	0	-0.075	-0.031	26.545	-0.013	-0.013	0.000	0.000	0.000	0.000
32	D	37	LEU	0	0.009	-0.008	31.217	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	38	ALA	0	0.027	0.019	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
34	D	39	ASN	0	-0.009	-0.001	35.680	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	40	ASN	0	-0.050	-0.015	38.650	-0.007	-0.007	0.000	0.000	0.000	0.000
36	D	41	TRP	0	0.113	0.029	38.052	0.004	0.004	0.000	0.000	0.000	0.000
37	D	42	VAL	0	0.082	0.046	38.138	0.000	0.000	0.000	0.000	0.000	0.000
38	D	43	SER	0	-0.033	-0.008	36.151	0.005	0.005	0.000	0.000	0.000	0.000
39	D	44	TYR	0	-0.001	-0.002	31.964	0.006	0.006	0.000	0.000	0.000	0.000
40	D	45	LEU	0	-0.016	0.006	33.125	0.002	0.002	0.000	0.000	0.000	0.000
41	D	46	VAL	0	0.011	-0.002	33.760	0.002	0.002	0.000	0.000	0.000	0.000
42	D	47	ILE	0	-0.015	-0.002	28.884	0.003	0.003	0.000	0.000	0.000	0.000
43	D	48	SER	0	-0.006	-0.012	29.037	0.007	0.007	0.000	0.000	0.000	0.000
44	D	49	ILE	0	-0.021	-0.024	28.824	0.003	0.003	0.000	0.000	0.000	0.000
45	D	50	PHE	0	0.050	0.033	29.195	0.001	0.001	0.000	0.000	0.000	0.000
46	D	51	GLY	0	0.041	0.010	25.319	0.007	0.007	0.000	0.000	0.000	0.000
47	D	52	LEU	0	-0.007	0.001	24.429	0.006	0.006	0.000	0.000	0.000	0.000
48	D	53	ALA	0	-0.020	-0.010	25.525	0.001	0.001	0.000	0.000	0.000	0.000
49	D	54	TYR	0	-0.017	-0.003	20.988	0.013	0.013	0.000	0.000	0.000	0.000
50	D	55	VAL	0	-0.012	0.047	20.351	0.010	0.010	0.000	0.000	0.000	0.000
51	D	56	PHE	0	0.006	-0.008	21.696	0.003	0.003	0.000	0.000	0.000	0.000
52	D	57	ALA	0	-0.002	0.020	23.724	-0.007	-0.007	0.000	0.000	0.000	0.000
53	D	58	THR	0	-0.075	-0.098	20.249	0.005	0.005	0.000	0.000	0.000	0.000
54	D	59	GLY	0	-0.008	-0.006	19.757	0.016	0.016	0.000	0.000	0.000	0.000
55	D	60	LEU	0	-0.017	-0.008	14.085	-0.016	-0.016	0.000	0.000	0.000	0.000
56	D	61	LYS	1	0.971	0.980	16.275	0.002	0.002	0.000	0.000	0.000	0.000
57	D	62	ALA	0	0.104	0.041	17.460	0.004	0.004	0.000	0.000	0.000	0.000
58	D	63	ARG	1	0.918	0.952	16.897	0.080	0.080	0.000	0.000	0.000	0.000
59	D	64	VAL	0	0.022	0.009	13.218	-0.027	-0.027	0.000	0.000	0.000	0.000
60	D	65	PHE	0	0.033	0.019	14.215	0.016	0.016	0.000	0.000	0.000	0.000
61	D	66	TRP	0	-0.021	-0.003	16.730	0.008	0.008	0.000	0.000	0.000	0.000
62	D	67	ASP	-1	-0.890	-0.959	11.690	-0.207	-0.207	0.000	0.000	0.000	0.000
63	D	68	GLY	0	0.000	0.010	13.935	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	69	VAL	0	-0.004	-0.005	15.301	0.010	0.010	0.000	0.000	0.000	0.000
65	D	70	LYS	1	0.914	0.969	14.747	0.237	0.237	0.000	0.000	0.000	0.000
66	D	71	PRO	0	0.006	0.003	15.566	-0.009	-0.009	0.000	0.000	0.000	0.000
67	D	72	MET	0	0.028	0.006	18.429	0.002	0.002	0.000	0.000	0.000	0.000
68	D	73	ILE	0	0.010	0.018	21.194	0.005	0.005	0.000	0.000	0.000	0.000
69	D	74	TRP	0	0.041	0.016	23.397	0.006	0.006	0.000	0.000	0.000	0.000
70	D	75	MET	0	0.046	0.021	24.638	0.002	0.002	0.000	0.000	0.000	0.000
71	D	76	ILE	0	0.055	0.021	24.025	0.005	0.005	0.000	0.000	0.000	0.000
72	D	77	VAL	0	0.049	0.066	26.828	0.004	0.004	0.000	0.000	0.000	0.000
73	D	78	PHE	0	0.038	0.011	29.274	0.000	0.000	0.000	0.000	0.000	0.000
74	D	79	THR	0	-0.108	-0.077	28.056	0.004	0.004	0.000	0.000	0.000	0.000
75	D	80	SER	0	-0.014	-0.033	30.590	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	81	LEU	0	-0.034	0.001	32.455	-0.002	-0.002	0.000	0.000	0.000	0.000
77	D	82	LEU	0	-0.062	-0.023	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	83	GLN	0	-0.013	-0.032	34.006	0.001	0.001	0.000	0.000	0.000	0.000
79	D	84	THR	0	-0.034	-0.030	35.910	0.001	0.001	0.000	0.000	0.000	0.000
80	D	85	PHE	0	-0.097	-0.031	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	86	PHE	0	0.036	0.009	40.293	0.002	0.002	0.000	0.000	0.000	0.000
82	D	87	MET	0	-0.065	0.007	41.858	0.001	0.001	0.000	0.000	0.000	0.000
83	D	88	ALA	0	0.016	-0.004	44.735	0.001	0.001	0.000	0.000	0.000	0.000
84	D	89	GLY	0	0.050	0.042	44.079	0.001	0.001	0.000	0.000	0.000	0.000
85	D	90	GLY	0	0.016	-0.003	44.983	0.002	0.002	0.000	0.000	0.000	0.000
86	D	91	LYS	1	0.913	0.946	47.932	-0.030	-0.030	0.000	0.000	0.000	0.000
87	D	92	VAL	0	-0.017	0.009	49.996	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	93	TYR	0	0.010	0.003	49.078	0.001	0.001	0.000	0.000	0.000	0.000
89	D	94	TRP	0	-0.022	0.011	50.465	-0.002	-0.002	0.000	0.000	0.000	0.000
90	D	95	HIS	0	0.080	-0.011	50.368	0.001	0.001	0.000	0.000	0.000	0.000
91	D	96	TRP	0	-0.008	0.003	52.055	0.000	0.000	0.000	0.000	0.000	0.000
92	D	97	TRP	0	-0.040	-0.002	46.500	0.000	0.000	0.000	0.000	0.000	0.000
93	D	98	ILE	0	0.045	0.020	46.921	0.000	0.000	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.030	-0.029	43.526	0.001	0.001	0.000	0.000	0.000	0.000
95	D	100	THR	0	0.033	0.008	45.219	-0.003	-0.003	0.000	0.000	0.000	0.000
96	D	101	LEU	0	0.020	0.022	41.712	0.002	0.002	0.000	0.000	0.000	0.000
97	D	102	SER	0	0.025	-0.007	43.314	0.000	0.000	0.000	0.000	0.000	0.000
98	D	103	SER	0	0.032	0.022	42.852	0.000	0.000	0.000	0.000	0.000	0.000
99	D	104	GLU	-1	-0.865	-0.936	42.186	0.029	0.029	0.000	0.000	0.000	0.000
100	D	105	GLY	0	0.035	0.023	40.407	0.003	0.003	0.000	0.000	0.000	0.000
101	D	106	LEU	0	0.044	0.023	38.606	0.002	0.002	0.000	0.000	0.000	0.000
102	D	107	ILE	0	-0.042	-0.027	37.629	0.002	0.002	0.000	0.000	0.000	0.000
103	D	108	ASN	0	0.017	0.012	37.252	0.005	0.005	0.000	0.000	0.000	0.000
104	D	109	GLY	0	0.019	0.017	34.759	0.005	0.005	0.000	0.000	0.000	0.000
105	D	110	LEU	0	-0.061	-0.029	33.178	0.002	0.002	0.000	0.000	0.000	0.000
106	D	111	TYR	0	0.031	0.007	32.648	0.005	0.005	0.000	0.000	0.000	0.000
107	D	112	VAL	0	0.019	0.019	29.705	0.009	0.009	0.000	0.000	0.000	0.000
108	D	113	PHE	0	0.034	0.022	28.219	0.006	0.006	0.000	0.000	0.000	0.000
109	D	114	ILE	0	-0.027	-0.001	27.453	0.008	0.008	0.000	0.000	0.000	0.000
110	D	115	ARG	1	0.945	0.969	27.793	-0.079	-0.079	0.000	0.000	0.000	0.000
111	D	116	PHE	0	-0.027	-0.015	21.571	0.014	0.014	0.000	0.000	0.000	0.000
112	D	117	ALA	0	0.023	-0.013	23.254	0.015	0.015	0.000	0.000	0.000	0.000
113	D	118	MET	0	-0.002	0.023	22.756	0.010	0.010	0.000	0.000	0.000	0.000
114	D	119	ILE	0	0.009	-0.006	20.453	0.019	0.019	0.000	0.000	0.000	0.000
115	D	120	ILE	0	-0.062	-0.016	18.393	0.033	0.033	0.000	0.000	0.000	0.000
116	D	121	LEU	0	-0.031	-0.006	18.144	0.000	0.000	0.000	0.000	0.000	0.000
117	D	122	VAL	0	0.028	0.019	18.485	0.024	0.024	0.000	0.000	0.000	0.000
118	D	123	SER	0	0.014	0.003	16.718	0.041	0.041	0.000	0.000	0.000	0.000
119	D	124	THR	0	0.006	0.005	13.686	0.070	0.070	0.000	0.000	0.000	0.000
120	D	125	VAL	0	0.001	-0.007	13.423	0.054	0.054	0.000	0.000	0.000	0.000
121	D	126	MET	0	-0.018	0.047	14.505	0.001	0.001	0.000	0.000	0.000	0.000
122	D	127	THR	0	0.013	0.036	8.842	0.089	0.089	0.000	0.000	0.000	0.000
123	D	128	VAL	0	-0.028	-0.017	9.979	0.096	0.096	0.000	0.000	0.000	0.000
124	D	129	THR	0	-0.119	-0.101	10.967	0.013	0.013	0.000	0.000	0.000	0.000
125	D	130	THR	0	-0.015	-0.048	11.645	-0.042	-0.042	0.000	0.000	0.000	0.000
126	D	131	LYS	1	0.964	0.975	9.203	-0.372	-0.372	0.000	0.000	0.000	0.000
127	D	132	PRO	0	0.051	0.018	5.532	-0.116	-0.116	0.000	0.000	0.000	0.000
128	D	133	LEU	0	0.021	0.011	8.838	-0.096	-0.096	0.000	0.000	0.000	0.000
129	D	134	GLU	-1	-0.825	-0.896	11.294	0.459	0.459	0.000	0.000	0.000	0.000
130	D	135	ILE	0	0.010	0.007	10.791	-0.080	-0.080	0.000	0.000	0.000	0.000
131	D	136	ALA	0	0.047	0.027	12.541	-0.072	-0.072	0.000	0.000	0.000	0.000
132	D	137	ASP	-1	-0.838	-0.919	14.309	0.423	0.423	0.000	0.000	0.000	0.000
133	D	138	ALA	0	-0.026	-0.019	16.696	-0.058	-0.058	0.000	0.000	0.000	0.000
134	D	139	MET	0	-0.044	-0.022	14.383	-0.036	-0.036	0.000	0.000	0.000	0.000
135	D	140	GLU	-1	-0.859	-0.968	17.551	0.447	0.447	0.000	0.000	0.000	0.000
136	D	141	TRP	0	0.044	0.028	20.139	-0.035	-0.035	0.000	0.000	0.000	0.000
137	D	142	MET	0	-0.017	0.051	20.862	-0.032	-0.032	0.000	0.000	0.000	0.000
138	D	143	LEU	0	-0.010	0.004	19.681	-0.028	-0.028	0.000	0.000	0.000	0.000
139	D	144	THR	0	-0.084	-0.101	23.510	-0.025	-0.025	0.000	0.000	0.000	0.000
140	D	145	PRO	0	-0.011	-0.017	26.209	-0.017	-0.017	0.000	0.000	0.000	0.000
141	D	146	LEU	0	0.019	0.022	25.800	-0.017	-0.017	0.000	0.000	0.000	0.000
142	D	147	LYS	1	0.899	0.939	28.511	-0.187	-0.187	0.000	0.000	0.000	0.000
143	D	148	LEU	0	-0.028	-0.002	30.586	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	149	PHE	0	-0.021	0.001	31.474	-0.008	-0.008	0.000	0.000	0.000	0.000
145	D	150	LYS	1	0.976	0.978	31.994	-0.147	-0.147	0.000	0.000	0.000	0.000
146	D	151	VAL	0	-0.034	0.001	26.695	0.002	0.002	0.000	0.000	0.000	0.000
147	D	152	ASN	0	0.137	0.058	27.237	0.013	0.013	0.000	0.000	0.000	0.000
148	D	153	VAL	0	0.009	0.007	24.373	0.002	0.002	0.000	0.000	0.000	0.000
149	D	154	GLY	0	-0.002	-0.010	23.236	0.023	0.023	0.000	0.000	0.000	0.000
150	D	155	MET	0	0.020	-0.002	22.657	0.017	0.017	0.000	0.000	0.000	0.000
151	D	156	ILE	0	-0.001	0.009	20.374	0.024	0.024	0.000	0.000	0.000	0.000
152	D	157	SER	0	0.025	0.024	18.813	0.039	0.039	0.000	0.000	0.000	0.000
153	D	158	LEU	0	-0.025	-0.008	17.790	0.046	0.046	0.000	0.000	0.000	0.000
154	D	159	VAL	0	0.035	0.002	17.151	0.045	0.045	0.000	0.000	0.000	0.000
155	D	160	ILE	0	0.003	0.012	13.862	0.087	0.087	0.000	0.000	0.000	0.000
156	D	161	SER	0	-0.035	-0.017	13.162	0.115	0.115	0.000	0.000	0.000	0.000
157	D	162	ILE	0	-0.019	-0.011	12.832	0.058	0.058	0.000	0.000	0.000	0.000
158	D	163	ALA	0	0.040	0.029	12.154	0.060	0.060	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.018	-0.017	7.517	0.260	0.260	0.000	0.000	0.000	0.000
160	D	165	ARG	1	0.890	0.959	7.824	-0.166	-0.166	0.000	0.000	0.000	0.000
161	D	166	PHE	0	-0.021	-0.038	8.737	-0.046	-0.046	0.000	0.000	0.000	0.000
162	D	167	VAL	0	0.023	0.029	5.170	-0.116	-0.074	-0.001	-0.003	-0.038	0.000
163	D	168	PRO	0	-0.029	-0.029	3.892	-0.067	0.232	0.001	-0.043	-0.257	0.000
164	D	169	THR	0	0.059	0.024	4.982	-0.706	-0.692	-0.001	-0.002	-0.011	0.000
165	D	170	LEU	0	0.014	0.014	8.238	-0.234	-0.234	0.000	0.000	0.000	0.000
166	D	171	PHE	0	-0.016	0.014	4.472	-0.776	-0.413	0.002	-0.059	-0.306	0.000
167	D	172	ASP	-1	-0.871	-0.949	5.513	-2.540	-2.540	0.000	0.000	0.000	0.000
168	D	173	GLN	0	0.024	0.011	7.926	-0.008	-0.008	0.000	0.000	0.000	0.000
169	D	174	THR	0	0.003	-0.008	9.258	0.054	0.054	0.000	0.000	0.000	0.000
170	D	175	VAL	0	0.013	0.009	7.777	0.036	0.036	0.000	0.000	0.000	0.000
171	D	176	LYS	1	0.934	0.985	10.753	0.355	0.355	0.000	0.000	0.000	0.000
172	D	177	ILE	0	-0.019	-0.003	13.649	0.059	0.059	0.000	0.000	0.000	0.000
173	D	178	MET	0	-0.047	-0.038	11.541	0.024	0.024	0.000	0.000	0.000	0.000
174	D	179	ASN	0	0.006	-0.011	13.633	0.039	0.039	0.000	0.000	0.000	0.000
175	D	180	ALA	0	-0.001	0.026	16.471	0.042	0.042	0.000	0.000	0.000	0.000
176	D	181	GLN	0	-0.039	-0.061	18.575	0.037	0.037	0.000	0.000	0.000	0.000
177	D	182	ARG	1	0.915	0.953	13.869	0.577	0.577	0.000	0.000	0.000	0.000
178	D	183	SER	0	-0.039	-0.004	20.247	0.005	0.005	0.000	0.000	0.000	0.000
179	D	184	ARG	1	0.897	0.958	22.546	0.167	0.167	0.000	0.000	0.000	0.000
180	D	185	GLY	0	-0.040	-0.012	23.622	0.021	0.021	0.000	0.000	0.000	0.000
181	D	186	ALA	0	0.046	-0.004	21.381	-0.003	-0.003	0.000	0.000	0.000	0.000
182	D	187	ASP	-1	-0.906	-0.927	22.011	-0.260	-0.260	0.000	0.000	0.000	0.000
183	D	188	PHE	0	-0.106	-0.069	16.820	0.019	0.019	0.000	0.000	0.000	0.000
184	D	189	ASN	0	-0.019	-0.015	20.610	0.018	0.018	0.000	0.000	0.000	0.000
185	D	190	ASP	-1	-0.877	-0.910	21.995	-0.151	-0.151	0.000	0.000	0.000	0.000
186	D	191	GLY	0	0.017	0.002	25.328	0.005	0.005	0.000	0.000	0.000	0.000
187	D	192	GLY	0	-0.029	-0.056	26.754	0.008	0.008	0.000	0.000	0.000	0.000
188	D	193	LEU	0	0.032	0.024	26.598	-0.004	-0.004	0.000	0.000	0.000	0.000
189	D	194	VAL	0	0.027	0.003	27.756	0.000	0.000	0.000	0.000	0.000	0.000
190	D	195	LYS	1	0.901	0.971	28.182	0.077	0.077	0.000	0.000	0.000	0.000
191	D	196	ARG	1	0.988	0.981	23.257	0.126	0.126	0.000	0.000	0.000	0.000
192	D	197	ALA	0	0.082	0.060	22.815	-0.009	-0.009	0.000	0.000	0.000	0.000
193	D	198	LYS	1	0.930	0.960	22.933	0.075	0.075	0.000	0.000	0.000	0.000
194	D	199	SER	0	0.009	0.003	21.098	0.009	0.009	0.000	0.000	0.000	0.000
195	D	200	VAL	0	0.056	0.037	17.959	-0.023	-0.023	0.000	0.000	0.000	0.000
196	D	201	VAL	0	0.015	0.006	18.840	0.000	0.000	0.000	0.000	0.000	0.000
197	D	202	PRO	0	-0.013	-0.010	20.296	0.005	0.005	0.000	0.000	0.000	0.000
198	D	203	MET	0	0.052	0.044	12.410	-0.038	-0.038	0.000	0.000	0.000	0.000
199	D	204	LEU	0	0.001	0.015	16.319	0.015	0.015	0.000	0.000	0.000	0.000
200	D	205	VAL	0	0.044	0.022	17.641	0.025	0.025	0.000	0.000	0.000	0.000
201	D	206	PRO	0	0.000	-0.002	17.541	0.016	0.016	0.000	0.000	0.000	0.000
202	D	207	LEU	0	0.030	0.023	11.965	0.010	0.010	0.000	0.000	0.000	0.000
203	D	208	PHE	0	-0.020	-0.016	15.778	0.041	0.041	0.000	0.000	0.000	0.000
204	D	209	ILE	0	0.013	0.001	18.334	0.017	0.017	0.000	0.000	0.000	0.000
205	D	210	ASP	-1	-0.913	-0.961	14.870	0.025	0.025	0.000	0.000	0.000	0.000
206	D	211	SER	0	-0.056	-0.033	15.168	0.033	0.033	0.000	0.000	0.000	0.000
207	D	212	LEU	0	-0.037	-0.033	16.606	0.030	0.030	0.000	0.000	0.000	0.000
208	D	213	GLU	-1	-0.893	-0.938	19.625	0.040	0.040	0.000	0.000	0.000	0.000
209	D	214	VAL	0	-0.013	-0.005	15.056	0.011	0.011	0.000	0.000	0.000	0.000
210	D	215	ALA	0	-0.054	-0.027	18.181	0.019	0.019	0.000	0.000	0.000	0.000
211	D	216	LEU	0	0.011	0.014	19.805	0.005	0.005	0.000	0.000	0.000	0.000
212	D	217	ASP	-1	-0.840	-0.921	20.218	0.066	0.066	0.000	0.000	0.000	0.000
213	D	218	LEU	0	-0.096	-0.058	16.971	0.008	0.008	0.000	0.000	0.000	0.000
214	D	219	SER	0	-0.047	-0.021	20.639	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	220	THR	0	0.089	0.051	23.500	-0.008	-0.008	0.000	0.000	0.000	0.000
216	D	221	ALA	0	-0.012	-0.008	22.187	-0.005	-0.005	0.000	0.000	0.000	0.000
217	D	222	MET	0	-0.121	-0.077	21.189	0.012	0.012	0.000	0.000	0.000	0.000
218	D	223	GLU	-1	-0.911	-0.955	23.975	0.119	0.119	0.000	0.000	0.000	0.000
219	D	224	SER	0	0.002	0.008	27.383	-0.010	-0.010	0.000	0.000	0.000	0.000
220	D	225	ARG	1	0.847	0.933	22.397	-0.143	-0.143	0.000	0.000	0.000	0.000
221	D	226	GLY	0	-0.012	0.001	27.267	0.003	0.003	0.000	0.000	0.000	0.000
222	D	227	TYR	0	-0.085	-0.040	23.789	0.010	0.010	0.000	0.000	0.000	0.000
223	D	228	LYS	1	0.985	0.989	27.931	-0.114	-0.114	0.000	0.000	0.000	0.000
224	D	229	GLY	0	0.094	0.037	28.481	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	230	SER	0	-0.049	-0.026	26.481	0.006	0.006	0.000	0.000	0.000	0.000
226	D	231	GLU	-1	-0.996	-0.985	27.604	0.139	0.139	0.000	0.000	0.000	0.000
227	D	232	GLY	0	0.025	0.010	30.673	-0.004	-0.004	0.000	0.000	0.000	0.000
228	D	233	ARG	1	0.955	0.983	23.247	-0.213	-0.213	0.000	0.000	0.000	0.000
229	D	234	THR	0	-0.008	-0.017	27.207	0.013	0.013	0.000	0.000	0.000	0.000
230	D	235	ARG	1	0.959	0.962	18.825	-0.314	-0.314	0.000	0.000	0.000	0.000
231	D	236	TYR	0	-0.011	0.024	20.604	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.874	0.945	15.858	-0.461	-0.461	0.000	0.000	0.000	0.000
233	D	238	ILE	0	0.010	-0.009	20.583	0.017	0.017	0.000	0.000	0.000	0.000
234	D	239	LEU	0	-0.053	-0.018	18.065	0.014	0.014	0.000	0.000	0.000	0.000
235	D	240	GLU	-1	-0.885	-0.934	21.957	0.235	0.235	0.000	0.000	0.000	0.000
236	D	241	TRP	0	0.041	0.008	24.503	0.012	0.012	0.000	0.000	0.000	0.000
237	D	242	SER	0	-0.019	0.015	24.414	-0.024	-0.024	0.000	0.000	0.000	0.000
238	D	243	LYS	1	0.977	0.974	26.452	-0.109	-0.109	0.000	0.000	0.000	0.000
239	D	244	VAL	0	-0.027	-0.019	24.281	-0.006	-0.006	0.000	0.000	0.000	0.000
240	D	245	ASP	-1	-0.806	-0.925	24.901	0.213	0.213	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.029	0.012	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	247	ILE	0	-0.028	-0.003	26.842	-0.005	-0.005	0.000	0.000	0.000	0.000
243	D	248	PRO	0	-0.009	0.003	24.818	-0.007	-0.007	0.000	0.000	0.000	0.000
244	D	249	VAL	0	0.060	0.033	27.031	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	250	ALA	0	0.052	0.028	30.179	-0.007	-0.007	0.000	0.000	0.000	0.000
246	D	251	TYR	0	-0.025	-0.018	25.617	-0.008	-0.008	0.000	0.000	0.000	0.000
247	D	252	CYS	0	-0.035	-0.028	27.335	0.000	0.000	0.000	0.000	0.000	0.000
248	D	253	LEU	0	0.054	0.015	30.092	-0.005	-0.005	0.000	0.000	0.000	0.000
249	D	254	LEU	0	0.019	0.063	33.586	-0.007	-0.007	0.000	0.000	0.000	0.000
250	D	255	LEU	0	0.010	0.005	29.138	-0.006	-0.006	0.000	0.000	0.000	0.000
251	D	256	THR	0	-0.097	-0.099	33.063	-0.004	-0.004	0.000	0.000	0.000	0.000
252	D	257	ILE	0	0.045	0.024	34.989	-0.004	-0.004	0.000	0.000	0.000	0.000
253	D	258	LEU	0	0.001	0.000	35.779	-0.005	-0.005	0.000	0.000	0.000	0.000
254	D	259	MET	0	-0.011	-0.028	33.219	-0.006	-0.006	0.000	0.000	0.000	0.000
255	D	260	ILE	0	-0.015	-0.008	36.487	-0.002	-0.002	0.000	0.000	0.000	0.000
256	D	261	THR	0	-0.019	-0.003	39.468	-0.004	-0.004	0.000	0.000	0.000	0.000
257	D	262	THR	0	-0.038	-0.013	37.180	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	263	ARG	1	0.942	0.977	38.157	-0.078	-0.078	0.000	0.000	0.000	0.000
259	D	264	LYN	0	-0.031	-0.008	40.149	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:6:ILE)