FMO DATABASE

FMODB ID: G6VV1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3832890.551863
FMO2-HF: Nuclear repulsion	3720743.977531
FMO2-HF: Total energy	-112146.574331
FMO2-MP2: Total energy	-112472.22173

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.
-3.841	1.006	6.462	-6.057	-5.255	-0.03

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	0.010	3.794	-0.180	2.113	-0.020	-1.301	-0.972	0.006
4	A	3	ALA	0	0.067	0.022	7.024	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.022	-0.018	9.628	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.851	-0.926	11.998	-0.497	-0.497	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.986	0.976	14.635	0.433	0.433	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.038	0.029	17.678	0.046	0.046	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.894	0.941	14.897	0.791	0.791	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.011	0.024	16.633	0.032	0.032	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.020	0.008	18.982	0.037	0.037	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.930	0.963	22.147	0.359	0.359	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.021	-0.021	21.141	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	TYR	0	0.036	0.022	22.783	0.025	0.025	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.922	0.949	24.269	0.251	0.251	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.891	0.959	25.985	0.273	0.273	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.006	0.015	25.480	0.015	0.015	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.904	0.953	27.568	0.206	0.206	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.857	0.928	28.896	0.182	0.182	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.793	0.896	24.638	0.207	0.207	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.007	0.017	22.422	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.023	-0.016	20.854	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	22	MET	0	-0.013	-0.004	19.087	0.038	0.038	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.011	-0.011	18.457	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.730	-0.855	17.361	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	25	TYR	0	-0.096	-0.100	19.204	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.781	-0.895	20.318	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.035	0.022	17.244	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.042	-0.007	15.601	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.052	-0.048	17.012	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.056	-0.027	20.216	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.001	-0.001	19.398	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.060	0.049	17.460	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.019	-0.007	20.426	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.922	0.960	23.967	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.865	-0.943	26.426	0.019	0.019	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.051	0.020	27.318	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	GLN	0	0.067	0.030	28.399	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.035	-0.010	28.124	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.013	-0.002	24.960	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.001	0.041	26.778	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.050	0.010	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.049	0.008	26.877	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.784	-0.912	29.350	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.865	0.930	26.012	0.100	0.100	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.032	0.031	24.070	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.086	0.043	26.563	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.913	0.960	29.617	0.086	0.086	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.073	-0.049	24.200	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.055	0.020	24.050	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.996	1.008	27.463	0.084	0.084	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.069	-0.038	29.695	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.028	-0.005	23.958	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.001	-0.007	28.133	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.018	0.023	30.050	0.005	0.005	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.824	-0.880	30.485	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.023	0.006	31.442	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.801	0.876	30.518	0.175	0.175	0.000	0.000	0.000	0.000
59	A	58	ASN	0	-0.038	-0.018	27.171	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.032	0.033	27.187	0.016	0.016	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.017	-0.020	24.655	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	61	TRP	0	0.040	0.027	23.954	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.025	-0.005	23.191	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.009	-0.021	21.020	0.014	0.014	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.044	0.018	21.492	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.025	0.004	23.206	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.707	0.837	24.774	0.033	0.033	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.855	-0.939	27.456	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	68	GLN	0	0.003	-0.018	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.006	-0.003	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.008	0.010	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.008	-0.021	26.890	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.881	-0.959	30.834	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.976	-0.967	34.324	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	74	TRP	0	-0.012	-0.014	31.328	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.062	-0.056	26.712	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.049	0.046	31.597	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.028	-0.004	33.100	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.075	-0.033	30.794	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.045	0.036	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.908	-0.977	32.586	-0.106	-0.106	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.057	-0.021	27.566	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.036	0.031	28.854	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.035	-0.024	27.859	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	84	SER	0	0.015	0.004	25.601	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.039	0.013	26.452	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.809	-0.901	28.269	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	87	HIS	0	-0.031	-0.022	23.544	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.050	0.019	25.974	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.061	-0.009	27.455	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.025	0.006	30.535	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.011	-0.003	29.637	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.884	0.951	31.492	0.090	0.090	0.000	0.000	0.000	0.000
94	A	93	GLN	0	0.017	-0.006	31.722	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	94	PRO	0	0.005	-0.004	30.569	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.877	0.938	33.285	0.121	0.121	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.010	0.018	36.300	0.006	0.006	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.889	-0.949	37.309	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.986	-0.984	39.403	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	99	TRP	0	-0.035	-0.035	31.551	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.881	-0.945	35.250	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.012	-0.017	34.878	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.039	0.010	30.740	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.037	-0.019	34.077	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.966	-0.991	35.171	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.053	-0.010	36.670	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.097	-0.041	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.829	-0.913	37.266	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	108	MET	0	-0.014	-0.016	36.488	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	GLY	0	-0.001	-0.007	38.610	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.043	0.016	33.485	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.020	-0.012	35.691	0.007	0.007	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.917	0.964	38.701	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.860	-0.939	39.838	0.019	0.019	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.020	0.009	35.105	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.044	-0.017	38.219	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.953	-0.959	40.520	0.024	0.024	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.031	0.004	38.018	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.017	-0.017	33.035	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.053	-0.010	39.087	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	HIS	0	0.001	0.009	42.589	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.022	-0.009	38.909	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.027	-0.019	40.122	0.005	0.005	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.897	-0.944	41.478	0.040	0.040	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.821	0.927	43.377	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.035	-0.018	38.076	0.005	0.005	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.044	0.028	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.021	-0.019	40.273	0.005	0.005	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.050	-0.027	37.625	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.008	-0.010	34.968	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.020	0.016	36.828	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.889	-0.917	32.053	0.059	0.059	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.924	0.957	35.212	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.942	0.975	29.957	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.881	0.939	34.235	0.012	0.012	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.062	0.015	31.635	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ALA	0	0.022	0.022	29.876	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.037	-0.009	31.888	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.046	0.007	30.184	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.018	-0.001	32.558	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	HIS	0	-0.027	-0.045	30.633	0.018	0.018	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.076	0.019	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.917	0.961	30.600	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.901	0.942	33.498	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.025	0.034	36.588	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	ASP	-1	-0.847	-0.930	36.930	0.110	0.110	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.035	-0.020	33.370	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.920	-0.953	33.944	0.126	0.126	0.000	0.000	0.000	0.000
149	A	148	TYR	0	-0.006	-0.004	35.447	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.025	0.006	35.352	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.011	-0.011	31.098	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.051	-0.026	32.624	0.001	0.001	0.000	0.000	0.000	0.000
153	A	152	GLN	0	0.055	0.020	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.024	0.001	31.402	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.922	0.957	30.110	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.933	-0.960	32.277	0.071	0.071	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.031	-0.010	34.738	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.907	0.943	24.190	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.939	0.987	32.230	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	159	MET	0	0.008	0.006	33.492	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.002	0.013	33.214	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.889	-0.947	28.332	0.063	0.063	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.954	-0.985	32.532	0.037	0.037	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.023	-0.022	35.604	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.018	0.002	34.993	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.016	-0.013	31.081	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.908	0.963	32.696	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.899	0.971	35.031	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	TRP	0	-0.028	-0.017	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.912	-0.944	30.752	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.062	-0.027	30.168	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.881	-0.948	24.042	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.001	-0.012	27.715	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.024	-0.008	20.907	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.004	-0.020	24.233	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.032	0.033	23.587	0.018	0.018	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.832	0.908	22.449	-0.244	-0.244	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.024	-0.005	25.502	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.017	-0.011	26.890	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.004	0.013	28.294	0.010	0.010	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.879	-0.934	27.003	0.053	0.053	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.021	0.007	28.830	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.910	0.962	21.880	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	183	PRO	0	0.036	0.023	29.254	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.047	0.018	26.471	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.005	-0.012	25.542	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.013	-0.001	24.452	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.030	-0.008	19.160	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.957	0.973	18.530	0.104	0.104	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.016	0.022	18.773	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	190	PHE	0	-0.025	-0.001	19.356	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.014	-0.007	22.575	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.021	-0.007	19.476	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.034	-0.024	21.419	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.895	0.943	22.495	0.119	0.119	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.015	0.003	23.877	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.033	-0.012	21.262	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.010	-0.021	24.660	0.013	0.013	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.844	-0.892	27.293	-0.120	-0.120	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.074	-0.031	26.592	0.003	0.003	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.022	-0.001	30.072	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.026	-0.030	29.600	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.889	-0.948	31.043	-0.150	-0.150	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.019	-0.002	28.521	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.033	-0.007	28.987	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	205	GLN	0	-0.025	-0.012	31.456	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.049	0.042	25.935	0.002	0.002	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.019	0.005	24.045	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.890	-0.953	24.602	-0.251	-0.251	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.018	-0.024	20.141	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.036	0.028	18.650	0.034	0.034	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.026	-0.001	15.638	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.043	-0.009	15.491	0.059	0.059	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.018	-0.020	13.338	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.082	0.032	13.057	0.065	0.065	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.828	-0.917	11.770	-0.170	-0.170	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.794	-0.872	11.809	0.062	0.062	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.051	-0.049	12.885	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.049	-0.039	13.900	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.706	-0.881	13.667	-0.201	-0.201	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.789	-0.870	8.993	-0.532	-0.532	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.877	-0.931	12.398	-0.133	-0.133	0.000	0.000	0.000	0.000
223	A	222	MET	0	-0.055	-0.021	15.410	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.030	-0.016	10.078	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.875	0.937	11.356	0.018	0.018	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.002	0.001	13.770	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.027	0.008	15.165	0.011	0.011	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.835	0.932	8.774	0.938	0.938	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.893	0.948	14.929	0.214	0.214	0.000	0.000	0.000	0.000
230	A	229	SER	0	-0.013	0.003	18.304	0.044	0.044	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.004	0.010	19.845	0.030	0.030	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.020	-0.006	20.053	0.014	0.014	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.020	0.003	19.616	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.074	0.028	15.388	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	234	GLY	0	-0.049	-0.019	16.419	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.056	-0.037	18.397	0.049	0.049	0.000	0.000	0.000	0.000
237	A	236	VAL	0	0.026	0.022	15.112	0.037	0.037	0.000	0.000	0.000	0.000
238	A	237	PHE	0	-0.039	-0.016	14.105	-0.098	-0.098	0.000	0.000	0.000	0.000
239	A	238	SER	0	0.042	0.018	11.495	0.131	0.131	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.043	-0.029	9.958	-0.314	-0.314	0.000	0.000	0.000	0.000
241	A	240	THR	0	0.053	0.037	6.078	0.291	0.291	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.008	-0.004	9.343	-0.124	-0.124	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.033	0.006	8.396	0.144	0.144	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.010	-0.003	6.956	-0.208	-0.208	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.020	-0.011	4.446	0.084	0.213	-0.001	-0.036	-0.092	0.000
246	A	245	SER	0	-0.019	-0.021	2.556	-1.079	-0.801	3.615	-2.193	-1.701	-0.017
247	A	246	LYS	1	0.871	0.954	3.603	2.312	2.675	0.048	-0.111	-0.300	0.000
248	A	247	GLN	0	0.006	-0.001	2.304	-3.196	-1.580	2.817	-2.360	-2.074	-0.019
249	A	248	THR	0	-0.083	-0.068	3.541	-1.160	-0.964	0.004	-0.054	-0.147	0.000
250	A	249	GLU	-1	-0.894	-0.959	5.014	-1.120	-1.148	-0.001	-0.002	0.031	0.000
251	A	250	ALA	0	-0.069	-0.021	7.392	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.034	-0.027	6.323	-0.536	-0.536	0.000	0.000	0.000	0.000
253	A	252	TRP	0	-0.050	-0.034	7.665	-0.348	-0.348	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.013	0.005	5.749	0.599	0.599	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.042	-0.030	8.067	0.093	0.093	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.009	0.002	9.411	0.036	0.036	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.873	-0.938	11.627	0.072	0.072	0.000	0.000	0.000	0.000
258	A	257	PRO	0	0.068	0.037	14.861	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.023	-0.009	17.525	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.867	-0.940	15.039	-0.260	-0.260	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.002	0.015	15.145	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.006	-0.002	17.397	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	GLY	0	-0.011	-0.008	20.310	0.005	0.005	0.000	0.000	0.000	0.000
264	A	263	THR	0	-0.051	-0.036	17.076	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	264	ILE	0	0.028	0.013	19.573	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	SER	0	-0.044	-0.024	22.041	0.021	0.021	0.000	0.000	0.000	0.000
267	A	266	MET	0	-0.062	-0.021	20.158	0.008	0.008	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.000	0.009	20.773	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	ASN	0	0.017	0.012	24.587	0.009	0.009	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.039	-0.035	27.294	0.020	0.020	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.070	-0.033	27.406	0.004	0.004	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.012	0.004	29.371	0.007	0.007	0.000	0.000	0.000	0.000
273	A	272	SER	0	0.090	0.025	32.175	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	ALA	0	-0.006	0.000	35.602	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	GLN	0	-0.026	-0.024	31.836	0.006	0.006	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.864	-0.924	31.891	-0.164	-0.164	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.058	-0.017	34.588	0.007	0.007	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.074	-0.054	36.746	0.006	0.006	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.939	-0.945	32.101	-0.145	-0.145	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.840	0.929	35.836	0.097	0.097	0.000	0.000	0.000	0.000

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