FMO DATABASE

FMODB ID: 3J53L

Calculation Name: 5GVA-A-Xray372

Preferred Name: WD repeat and HMG-box DNA-binding protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5GVA

Chain ID: A

ChEMBL ID: CHEMBL4295681

UniProt ID: O75717

Base Structure: X-ray

Registration Date: 2023-09-24

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4567556.575722
FMO2-HF: Nuclear repulsion	4447674.16067
FMO2-HF: Total energy	-119882.415052
FMO2-MP2: Total energy	-120225.865307

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:1:MET)

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

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.
-22.385	-14.358	4.563	-4.679	-7.913	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.037

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	3	ALA	0	0.010	-0.005	2.616	-4.058	-1.440	0.797	-1.579	-1.837	-0.012
4	A	4	THR	0	-0.035	-0.026	3.357	1.112	1.817	0.089	-0.142	-0.652	0.000
5	A	5	ARG	1	0.831	0.891	5.720	0.085	0.085	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.818	0.915	9.417	0.756	0.756	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.022	-0.021	11.392	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.002	0.030	14.978	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.788	0.889	17.502	0.202	0.202	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.030	0.006	20.724	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.013	23.765	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.038	-0.020	24.688	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.025	-0.018	28.167	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.902	-0.934	29.794	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.003	29.884	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.108	-0.060	27.363	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.056	0.020	24.965	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.750	-0.814	24.763	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.029	0.008	19.503	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.091	-0.042	20.585	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.038	0.017	14.417	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.695	-0.815	20.248	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.807	-0.897	21.988	-0.377	-0.377	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.119	-0.078	22.237	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.035	-0.024	18.322	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.048	-0.017	17.233	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.022	0.023	18.846	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.031	-0.012	15.793	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.024	-0.017	19.478	0.047	0.047	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.005	-0.013	22.106	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.017	-0.009	24.556	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.089	0.037	27.559	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.078	-0.062	29.751	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.709	-0.839	31.239	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.003	0.002	33.563	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.800	-0.879	30.851	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.061	-0.044	28.163	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.741	0.840	26.175	0.169	0.169	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.032	-0.019	24.190	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.011	-0.006	20.227	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.946	-0.974	19.069	-0.313	-0.313	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.846	-0.942	13.963	-0.463	-0.463	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.059	-0.029	13.535	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.922	-0.966	14.659	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.844	-0.910	17.811	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.866	-0.932	20.855	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-1.025	-1.002	24.105	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.002	0.030	23.975	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.853	0.933	25.776	0.191	0.191	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.008	-0.005	27.929	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.048	-0.024	30.522	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.021	-0.007	32.959	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.036	-0.012	33.889	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.005	-0.004	36.540	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.935	-0.952	37.839	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.950	0.974	35.132	0.115	0.115	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.021	0.012	32.440	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.077	-0.048	33.941	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.050	-0.055	30.162	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.008	0.019	27.949	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.009	0.001	25.174	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.847	0.923	25.926	0.334	0.334	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.021	-0.020	28.581	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.019	0.027	29.537	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.782	0.880	31.212	0.194	0.194	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.014	29.457	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.003	-0.006	31.751	0.018	0.018	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.004	-0.011	32.122	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.030	0.019	34.257	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.033	0.014	35.459	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.018	-0.023	37.899	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.020	0.032	40.718	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.031	-0.013	42.271	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.093	-0.065	41.843	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.005	0.008	37.146	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.010	-0.019	37.108	0.013	0.013	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.002	-0.004	35.881	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.002	-0.009	34.548	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.010	-0.038	34.665	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.011	0.004	25.868	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.062	0.022	27.675	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.843	-0.920	29.746	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.063	0.020	33.292	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.035	-0.001	34.539	0.011	0.011	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.019	-0.008	37.969	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.834	-0.904	38.434	-0.157	-0.157	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.018	0.014	40.459	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.056	-0.035	41.089	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.004	0.009	38.107	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.015	-0.046	41.402	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.949	0.980	43.049	0.100	0.100	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.030	-0.003	40.506	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.064	-0.052	45.409	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.050	-0.037	44.058	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.052	0.039	39.430	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.010	-0.004	38.222	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.051	-0.036	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.035	0.022	28.426	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.013	-0.003	31.902	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.032	-0.001	29.190	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.076	0.027	29.631	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.073	-0.056	30.615	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.004	-0.011	29.166	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.853	-0.889	29.405	-0.245	-0.245	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.027	0.009	31.992	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.072	-0.065	32.580	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.822	0.914	35.375	0.215	0.215	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.020	0.016	33.510	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.012	-0.017	34.812	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.027	0.008	35.051	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.024	0.004	37.138	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.025	-0.025	38.097	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.050	-0.005	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.728	-0.804	42.275	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.044	-0.020	42.686	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.037	-0.005	43.172	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.055	0.021	38.614	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.810	0.912	40.182	0.124	0.124	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.006	0.009	38.073	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.052	-0.031	39.390	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.829	-0.898	39.190	-0.172	-0.172	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.017	-0.021	35.685	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.058	-0.033	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.800	-0.857	41.670	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.020	0.014	43.530	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.094	-0.061	44.727	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.056	-0.035	44.498	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.007	0.007	44.086	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.808	0.902	43.264	0.136	0.136	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.027	-0.018	43.516	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.005	-0.002	41.436	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.934	0.954	44.540	0.100	0.100	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.066	0.019	46.287	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.011	0.016	38.851	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.894	-0.945	43.691	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.007	-0.003	42.132	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.033	-0.002	39.848	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.032	-0.001	36.434	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.030	-0.010	33.218	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.014	-0.016	30.665	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.023	-0.017	31.736	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.035	0.010	28.266	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.042	0.029	30.951	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.728	-0.832	30.579	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.035	-0.012	28.169	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.812	0.899	30.251	0.276	0.276	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.772	-0.875	34.117	-0.211	-0.211	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.027	0.009	36.074	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.014	-0.020	35.888	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.009	0.007	34.463	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.019	-0.004	32.641	0.012	0.012	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.001	-0.026	34.398	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.048	0.024	33.172	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.013	0.017	35.138	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.041	0.032	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.710	-0.789	38.899	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.027	0.005	38.117	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.121	-0.077	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.024	0.002	32.817	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.760	0.852	36.034	0.120	0.120	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.003	0.002	35.137	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.034	-0.022	37.867	0.016	0.016	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.005	-0.021	39.617	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.009	0.005	37.130	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.000	-0.015	41.658	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.826	-0.867	44.893	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.020	-0.010	44.424	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.028	-0.021	45.500	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.018	-0.010	42.064	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.012	0.007	40.066	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.015	-0.004	37.282	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.006	-0.010	39.412	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.031	0.017	33.939	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.023	-0.007	37.582	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.025	-0.020	32.356	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.002	0.006	31.945	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.022	-0.016	35.349	0.010	0.010	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.883	0.931	37.489	0.083	0.083	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.107	-0.040	38.778	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.042	0.019	41.160	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.822	-0.911	41.196	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.056	0.019	35.221	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.023	-0.003	35.914	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.032	-0.024	36.699	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.028	0.014	34.283	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.847	0.915	32.537	0.082	0.082	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.014	-0.013	28.050	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.010	0.017	27.104	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.045	-0.004	28.585	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.837	0.894	25.970	0.232	0.232	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.017	-0.010	25.735	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.028	0.009	24.528	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.025	0.005	26.275	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.029	-0.019	21.805	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.021	0.001	21.865	0.028	0.028	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.937	0.985	22.275	0.535	0.535	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.024	-0.019	26.051	0.028	0.028	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.087	0.050	27.629	0.025	0.025	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.915	0.957	25.926	0.285	0.285	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.018	-0.009	24.327	0.023	0.023	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.019	0.022	27.734	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.011	0.010	24.204	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.006	-0.002	26.147	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.012	0.015	24.839	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.033	-0.001	26.654	0.017	0.017	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.865	-0.935	28.287	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.892	0.950	25.145	0.064	0.064	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.001	0.001	24.050	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.002	0.010	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.861	0.920	24.331	0.150	0.150	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.019	0.000	22.785	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.027	-0.005	27.014	0.024	0.024	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.833	0.906	29.922	0.158	0.158	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.720	0.827	31.553	0.225	0.225	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.792	-0.891	33.721	-0.169	-0.169	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.048	-0.042	35.375	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.041	0.024	34.483	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.021	0.031	33.592	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.026	-0.025	28.547	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.058	-0.019	27.968	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.011	-0.013	21.908	0.017	0.017	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.763	-0.851	25.202	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.017	0.009	18.757	0.010	0.010	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.048	0.000	20.999	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.748	-0.863	17.022	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.001	0.003	19.200	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.002	0.008	15.109	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.044	0.004	19.050	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.006	-0.005	21.564	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.046	-0.033	23.931	0.005	0.005	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.007	-0.001	24.550	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.009	0.013	21.280	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.022	-0.023	23.734	0.035	0.035	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.025	0.002	21.228	0.009	0.009	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.029	-0.021	21.120	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.013	0.016	18.058	0.009	0.009	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.004	-0.024	19.080	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.068	0.035	15.589	0.020	0.020	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.064	0.035	16.288	0.104	0.104	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.076	-0.032	16.464	0.065	0.065	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.001	0.001	19.470	0.062	0.062	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.040	-0.035	16.249	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.015	0.011	11.426	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.032	-0.004	16.001	0.040	0.040	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.020	0.014	15.078	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.004	-0.006	16.730	0.076	0.076	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.063	0.035	17.460	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.029	-0.018	19.607	0.023	0.023	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.039	0.005	22.235	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.004	0.016	22.457	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.094	0.042	20.133	0.023	0.023	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.080	-0.035	15.994	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.036	0.011	13.768	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.055	-0.021	13.903	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.035	0.009	11.709	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	TRP	0	0.011	0.000	13.159	0.041	0.041	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.057	0.038	13.033	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.052	-0.039	14.748	0.096	0.096	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.951	-0.959	17.933	-0.373	-0.373	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.042	-0.071	14.843	0.021	0.021	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.879	0.945	17.407	0.264	0.264	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.834	-0.866	12.217	-0.188	-0.188	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.083	-0.045	13.235	-0.123	-0.123	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.020	-0.005	7.625	0.261	0.261	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.744	-0.864	6.845	-4.040	-4.040	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.814	0.861	9.876	0.388	0.388	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.032	0.026	9.274	0.021	0.021	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.814	0.912	11.978	0.145	0.145	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.030	0.023	14.853	0.046	0.046	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.803	-0.884	17.135	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.862	0.921	18.642	0.077	0.077	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.079	-0.038	20.724	0.005	0.005	0.000	0.000	0.000	0.000
273	A	274	TYR	0	0.028	0.015	22.031	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.007	0.010	22.148	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.018	0.005	18.579	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	CYS	0	-0.065	-0.026	21.907	0.015	0.015	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.054	0.037	22.519	0.010	0.010	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.029	-0.022	16.190	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.005	0.009	17.784	0.028	0.028	0.000	0.000	0.000	0.000
280	A	281	TRP	0	0.019	-0.002	12.046	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	282	HIS	0	0.000	-0.007	13.369	0.010	0.010	0.000	0.000	0.000	0.000
282	A	283	PRO	0	0.004	-0.008	15.376	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.053	-0.035	15.772	0.010	0.010	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.010	0.011	10.541	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.054	0.036	8.341	0.168	0.168	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.814	0.892	7.838	0.821	0.821	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.016	-0.007	10.327	0.194	0.194	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.058	0.045	12.794	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.068	-0.082	13.445	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.055	0.005	17.926	0.010	0.010	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.765	-0.879	21.159	-0.189	-0.189	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.011	-0.003	23.204	0.005	0.005	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.926	-0.960	25.759	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.021	0.032	26.290	0.012	0.012	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.108	-0.073	21.567	0.013	0.013	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.006	0.005	18.448	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.016	-0.005	16.034	0.048	0.048	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.010	-0.006	11.314	-0.044	-0.044	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.036	-0.012	9.182	0.073	0.073	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.741	-0.863	6.709	-1.062	-1.062	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.036	-0.030	2.362	-0.141	0.699	2.257	-0.824	-2.273	-0.004
302	A	303	VAL	0	-0.020	-0.010	4.262	-1.340	-1.322	-0.001	-0.048	0.031	0.000
303	A	304	CYS	0	-0.083	-0.046	6.823	0.568	0.568	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.910	-0.927	2.549	-14.840	-10.994	1.421	-2.086	-3.182	-0.023

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