FMO DATABASE

FMODB ID: N9LLQ

Calculation Name: 5DXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q4WWF5

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3843597.663499
FMO2-HF: Nuclear repulsion	3731449.99864
FMO2-HF: Total energy	-112147.664859
FMO2-MP2: Total energy	-112473.419511

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-5.601	-0.484	5.587	-5.536	-5.167	-0.022

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.031

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	2	PRO	0	-0.004	0.009	3.885	0.284	2.052	-0.011	-1.028	-0.730	0.004
4	A	3	ALA	0	0.055	0.022	7.315	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.008	-0.011	9.693	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.804	-0.888	12.060	-0.491	-0.491	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.805	0.867	14.937	0.429	0.429	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.033	0.029	17.803	0.051	0.051	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.833	0.894	15.924	0.732	0.732	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.021	0.026	16.722	0.039	0.039	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.014	0.003	19.180	0.040	0.040	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.928	0.963	22.495	0.357	0.357	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.022	-0.027	21.366	0.031	0.031	0.000	0.000	0.000	0.000
14	A	13	TYR	0	0.042	0.028	22.858	0.023	0.023	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.836	0.906	24.434	0.237	0.237	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.832	0.930	26.354	0.273	0.273	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.039	-0.009	25.393	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.865	0.908	27.531	0.204	0.204	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.828	0.910	28.810	0.165	0.165	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.764	0.864	24.496	0.188	0.188	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.005	0.011	22.369	0.020	0.020	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.027	-0.017	20.712	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.010	0.004	18.858	0.036	0.036	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.018	0.000	18.144	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.666	-0.780	17.815	0.023	0.023	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.075	-0.085	19.425	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.763	-0.869	20.664	0.026	0.026	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.017	0.017	17.018	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.066	-0.056	15.255	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.069	-0.052	16.811	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.063	-0.020	20.259	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.005	-0.004	19.146	0.008	0.008	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.046	0.041	17.088	0.000	0.000	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.021	-0.009	20.117	0.006	0.006	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.917	0.950	23.743	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.828	-0.910	26.340	0.054	0.054	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.035	0.010	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	GLN	0	0.044	0.018	28.277	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.015	-0.012	28.455	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.017	0.005	25.113	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.013	0.030	26.704	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.026	0.007	27.220	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.048	0.018	26.998	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.838	-0.942	29.204	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.882	0.947	25.509	0.086	0.086	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.052	0.044	24.263	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.048	0.033	26.571	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.948	0.970	29.702	0.062	0.062	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.071	-0.033	24.020	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.061	0.024	23.592	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.911	0.964	27.079	0.063	0.063	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.074	-0.058	29.401	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.014	0.010	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.031	0.013	27.891	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.008	0.007	29.712	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.782	-0.848	30.168	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.016	0.001	31.312	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.793	0.875	30.200	0.166	0.166	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.038	-0.029	27.117	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.041	0.044	26.863	0.015	0.015	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.029	-0.035	24.240	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	61	TRP	0	0.040	0.027	23.649	0.018	0.018	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.020	0.000	22.800	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.012	-0.027	20.772	0.008	0.008	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.011	-0.016	21.192	0.008	0.008	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.007	-0.010	22.757	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.712	0.833	24.372	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.853	-0.930	27.024	0.025	0.025	0.000	0.000	0.000	0.000
69	A	68	GLN	0	-0.007	-0.004	30.731	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.011	0.001	32.603	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.036	0.019	27.465	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.018	-0.002	26.471	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.769	-0.893	30.456	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.950	-0.954	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.068	-0.050	31.163	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.060	-0.049	26.353	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.068	0.060	31.448	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.020	-0.006	32.779	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.061	-0.026	30.125	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.071	0.046	32.966	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.915	-0.980	32.411	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.044	-0.019	26.990	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.020	0.033	28.675	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.041	-0.032	27.662	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.000	-0.011	25.631	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.033	0.016	26.204	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.827	-0.897	28.163	0.021	0.021	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.027	-0.006	23.444	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.067	0.031	25.453	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.094	-0.039	26.908	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.012	-0.005	29.985	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.022	-0.011	28.857	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.856	0.942	31.032	0.060	0.060	0.000	0.000	0.000	0.000
94	A	93	GLN	0	0.026	-0.010	31.343	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.005	-0.010	30.031	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.817	0.912	32.379	0.103	0.103	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.017	0.010	35.893	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.920	-0.962	36.697	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.962	-0.968	38.758	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	99	TRP	0	-0.065	-0.064	31.054	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.861	-0.904	34.742	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.006	-0.019	34.479	0.002	0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.036	0.009	30.234	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.016	-0.001	33.975	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.934	-0.967	35.127	0.013	0.013	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.097	-0.058	35.981	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.077	-0.044	34.999	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.792	-0.888	37.080	0.016	0.016	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.029	-0.010	36.189	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.014	0.010	38.211	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.031	0.010	33.027	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.008	0.001	36.193	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.788	0.882	38.325	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.800	-0.913	39.183	0.038	0.038	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.033	0.013	34.515	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.023	-0.001	37.636	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.842	-0.887	39.898	0.042	0.042	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.027	0.011	37.298	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.040	-0.006	32.454	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.049	-0.013	38.596	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	HIS	0	-0.017	-0.005	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.040	0.004	38.258	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.025	-0.008	39.821	0.006	0.006	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.828	-0.889	41.040	0.058	0.058	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.774	0.888	43.027	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.044	-0.023	37.590	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.063	0.045	40.519	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.002	-0.001	40.283	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.061	-0.044	37.046	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.027	-0.017	34.263	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.021	0.014	36.410	0.007	0.007	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.806	-0.866	31.652	0.106	0.106	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.903	0.939	35.184	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.875	0.927	29.518	-0.098	-0.098	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.852	0.899	34.074	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.059	0.021	31.556	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.012	0.011	29.885	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.040	-0.001	31.759	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.018	-0.033	29.540	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.016	-0.012	31.998	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.012	-0.018	29.771	0.023	0.023	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.071	0.025	28.866	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.898	0.949	30.313	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.918	0.956	33.168	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.040	0.043	36.564	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	145	ASP	-1	-0.858	-0.929	36.921	0.137	0.137	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.028	-0.023	32.754	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.931	-0.951	33.445	0.157	0.157	0.000	0.000	0.000	0.000
149	A	148	TYR	0	-0.033	-0.036	35.092	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.017	0.006	35.313	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.002	-0.006	30.895	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.061	-0.036	32.389	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	GLN	0	0.030	0.004	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.023	-0.006	30.987	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.934	0.976	30.047	-0.151	-0.151	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.893	-0.950	32.079	0.099	0.099	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.040	-0.001	34.377	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.801	0.871	25.183	-0.143	-0.143	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.919	0.973	31.703	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	159	MET	0	0.022	0.014	32.999	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.000	0.013	32.678	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.805	-0.885	27.464	0.109	0.109	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.953	-0.987	31.901	0.061	0.061	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.034	-0.032	35.064	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.038	0.017	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.004	-0.004	30.487	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.823	0.916	32.102	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.829	0.923	34.817	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.062	-0.045	34.987	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.851	-0.896	29.330	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.050	-0.024	29.720	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.826	-0.887	23.371	0.084	0.084	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.005	-0.007	27.036	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.005	0.000	20.579	0.015	0.015	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.006	-0.018	24.036	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.049	0.049	23.413	0.027	0.027	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.865	0.917	22.104	-0.346	-0.346	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.003	-0.012	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.021	-0.013	27.302	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.014	0.010	28.212	0.012	0.012	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.831	-0.917	25.434	0.125	0.125	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.027	-0.003	28.748	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.800	0.878	21.884	-0.113	-0.113	0.000	0.000	0.000	0.000
184	A	183	PRO	0	0.036	0.022	28.921	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.022	-0.034	25.962	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.006	-0.015	24.948	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.011	0.000	24.494	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.048	-0.019	18.429	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.853	0.880	17.310	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.015	0.011	18.414	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.020	0.000	18.957	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.019	0.016	22.635	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.033	-0.001	19.203	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.032	-0.019	21.156	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.838	0.900	22.257	0.080	0.080	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.001	-0.003	23.273	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.030	-0.016	21.075	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.024	-0.021	24.444	0.010	0.010	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.765	-0.846	27.161	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.069	-0.030	26.578	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.001	0.014	29.733	0.003	0.003	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.038	-0.031	29.452	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.849	-0.925	30.731	-0.140	-0.140	0.000	0.000	0.000	0.000
204	A	203	PRO	0	-0.001	-0.014	28.143	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.044	-0.017	29.009	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	205	GLN	0	-0.030	-0.001	31.332	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.085	0.052	25.892	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.014	0.012	23.598	0.003	0.003	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.808	-0.892	24.293	-0.246	-0.246	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.019	-0.022	20.276	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.037	0.025	18.673	0.037	0.037	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.032	0.000	15.484	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.055	-0.013	15.142	0.064	0.064	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.012	-0.018	12.878	-0.101	-0.101	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.084	0.036	13.043	0.052	0.052	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.880	-0.917	11.269	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.699	-0.805	11.666	0.296	0.296	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.043	-0.028	12.595	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.040	-0.070	13.627	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.700	-0.840	13.133	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.757	-0.847	8.260	-0.180	-0.180	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.799	-0.881	11.781	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	222	MET	0	-0.029	-0.008	14.793	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.014	-0.010	9.709	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.764	0.858	10.341	-0.221	-0.221	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.005	0.006	13.566	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.032	0.008	14.886	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.766	0.890	8.419	0.875	0.875	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.908	0.954	14.644	0.155	0.155	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.015	-0.015	18.075	0.036	0.036	0.000	0.000	0.000	0.000
231	A	230	GLY	0	-0.015	0.001	19.860	0.024	0.024	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.006	0.006	19.819	0.007	0.007	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.010	-0.002	19.446	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.079	0.033	15.166	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	234	GLY	0	-0.035	-0.012	16.466	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.084	-0.057	18.672	0.068	0.068	0.000	0.000	0.000	0.000
237	A	236	VAL	0	0.030	0.026	14.776	0.042	0.042	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.027	-0.017	13.952	-0.106	-0.106	0.000	0.000	0.000	0.000
239	A	238	SER	0	0.061	0.031	11.258	0.131	0.131	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.040	-0.024	9.654	-0.323	-0.323	0.000	0.000	0.000	0.000
241	A	240	THR	0	0.047	0.032	5.795	0.279	0.279	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.003	-0.008	8.750	-0.151	-0.151	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.018	0.006	8.519	0.194	0.194	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.010	-0.005	7.472	-0.252	-0.252	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.028	-0.017	4.599	0.396	0.527	-0.001	-0.029	-0.100	0.000
246	A	245	SER	0	-0.002	-0.015	2.513	-1.669	-1.164	3.272	-2.123	-1.654	-0.017
247	A	246	LYS	1	0.788	0.885	3.842	1.961	2.222	0.018	-0.071	-0.207	0.000
248	A	247	GLN	0	0.012	-0.002	2.551	-3.516	-1.223	2.245	-2.446	-2.093	-0.010
249	A	248	THR	0	-0.068	-0.053	3.058	-2.913	-2.739	0.065	0.168	-0.406	0.001
250	A	249	GLU	-1	-0.811	-0.883	4.623	-1.045	-1.060	-0.001	-0.007	0.023	0.000
251	A	250	ALA	0	-0.044	-0.011	6.763	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.029	-0.020	6.433	-0.527	-0.527	0.000	0.000	0.000	0.000
253	A	252	TRP	0	-0.051	-0.035	7.769	-0.331	-0.331	0.000	0.000	0.000	0.000
254	A	253	HIS	0	0.007	0.014	5.736	0.630	0.630	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.026	-0.019	7.978	0.063	0.063	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.000	0.010	9.892	0.067	0.067	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.858	-0.935	11.876	0.132	0.132	0.000	0.000	0.000	0.000
258	A	257	PRO	0	0.068	0.035	14.950	-0.066	-0.066	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.023	-0.006	17.588	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.786	-0.880	14.670	-0.316	-0.316	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.017	0.036	15.260	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.028	0.009	17.433	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	262	GLY	0	0.008	0.019	20.321	0.005	0.005	0.000	0.000	0.000	0.000
264	A	263	THR	0	-0.025	-0.034	17.103	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	264	ILE	0	0.013	0.010	19.636	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.051	-0.038	22.173	0.019	0.019	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.037	-0.002	19.960	0.004	0.004	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.011	-0.001	20.703	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ASN	0	0.012	0.013	24.694	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.017	-0.014	27.453	0.016	0.016	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.063	-0.037	27.304	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.007	-0.008	29.210	0.005	0.005	0.000	0.000	0.000	0.000
273	A	272	SER	0	0.022	-0.018	31.980	0.005	0.005	0.000	0.000	0.000	0.000
274	A	273	ALA	0	-0.030	-0.006	35.118	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	GLN	0	0.001	0.001	31.940	0.007	0.007	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.729	-0.842	31.519	-0.165	-0.165	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.047	-0.019	34.383	0.006	0.006	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.048	-0.033	36.439	0.006	0.006	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.963	-0.962	31.295	-0.150	-0.150	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.826	0.920	35.586	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)