FMO DATABASE

FMODB ID: JQZ69

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	OptHSide
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	-4573819.110934
FMO2-HF: Nuclear repulsion	4453937.186207
FMO2-HF: Total energy	-119881.924728
FMO2-MP2: Total energy	-120225.479506

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.
-21.078	-13.6	2.752	-3.971	-6.259	-0.033

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 : -0.067 / q_NPA : -0.044

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	0.043	0.019	2.524	-6.605	-3.131	1.074	-2.156	-2.392	-0.018
4	A	4	THR	0	-0.044	-0.017	3.120	1.270	1.862	0.046	-0.103	-0.535	0.000
5	A	5	ARG	1	0.904	0.945	5.683	0.358	0.358	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.917	0.964	9.343	0.900	0.900	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.027	-0.025	11.346	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.006	0.011	14.932	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.790	0.893	17.274	0.255	0.255	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.013	0.004	20.274	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.017	23.748	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.065	-0.031	24.473	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.008	0.010	27.866	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.954	-0.964	29.185	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.022	-0.015	29.353	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.115	-0.068	27.289	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.047	0.012	24.491	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.742	-0.820	24.489	-0.297	-0.297	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.049	0.013	19.306	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.084	-0.036	20.760	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.028	0.017	14.335	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.705	-0.828	20.182	-0.399	-0.399	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.825	-0.902	21.982	-0.371	-0.371	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.102	-0.075	21.839	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.034	-0.022	18.184	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.063	-0.025	17.046	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.033	0.027	18.511	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.045	-0.020	15.713	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.007	-0.005	19.728	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.010	-0.019	21.858	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.028	-0.009	24.379	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.112	0.050	27.486	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.001	-0.012	29.434	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.752	-0.862	31.042	-0.162	-0.162	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.011	0.005	33.212	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.809	-0.881	30.749	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.068	-0.054	27.956	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.757	0.844	25.837	0.195	0.195	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.047	-0.033	24.018	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.023	-0.022	20.103	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.936	-0.974	19.128	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.885	-0.955	14.688	-0.435	-0.435	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.086	-0.054	13.429	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.955	-0.976	14.820	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.808	-0.888	18.045	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.872	-0.939	20.944	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-1.050	-1.011	23.947	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.002	0.034	23.973	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.926	0.970	25.655	0.201	0.201	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.007	-0.009	27.904	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.056	-0.034	30.587	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.008	-0.008	32.884	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.020	-0.001	33.552	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.003	-0.003	36.142	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.960	-0.963	37.337	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.958	0.979	35.024	0.135	0.135	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.017	0.001	32.187	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.058	-0.038	32.894	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.054	-0.048	29.954	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.001	0.018	28.033	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.009	0.001	25.214	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.861	0.928	25.925	0.330	0.330	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.025	-0.027	28.385	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.025	0.026	29.446	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.815	0.902	31.230	0.198	0.198	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.023	0.012	29.393	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.001	-0.006	31.819	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.012	0.003	31.945	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.010	0.013	34.094	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.038	0.020	35.358	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.017	-0.014	37.773	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.021	0.033	40.375	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.023	-0.016	41.984	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.084	-0.057	41.689	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.010	0.010	37.023	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.043	-0.039	36.776	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.029	0.008	36.067	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.010	0.004	34.563	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.019	-0.037	34.599	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.016	0.008	26.113	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.063	0.020	27.884	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.856	-0.938	30.002	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.010	0.001	33.542	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.027	-0.003	34.813	0.011	0.011	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.023	-0.010	38.191	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.837	-0.917	38.822	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.003	0.018	40.787	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.051	-0.041	41.143	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.006	0.012	38.051	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.040	-0.061	41.208	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.959	0.986	42.884	0.106	0.106	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.036	-0.005	40.257	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.063	-0.061	44.981	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.012	-0.011	43.684	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.027	0.025	39.079	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.015	-0.005	37.588	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.048	-0.045	34.703	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.013	0.009	28.150	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.012	0.000	31.889	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.035	0.002	29.101	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.076	0.025	29.674	0.018	0.018	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.087	-0.074	30.405	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.006	-0.003	29.112	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.859	-0.893	29.395	-0.244	-0.244	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.000	-0.003	31.888	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.033	-0.034	32.565	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.824	0.907	35.309	0.210	0.210	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.015	0.015	33.682	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.018	-0.014	34.743	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.019	0.007	34.933	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.015	0.000	36.480	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.008	-0.018	37.570	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.051	0.006	40.075	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.799	-0.835	41.663	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.035	-0.019	42.495	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.013	0.020	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.055	0.019	38.342	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.838	0.935	40.124	0.131	0.131	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.001	0.002	38.254	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.052	-0.024	39.420	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.856	-0.923	39.348	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.024	-0.021	35.748	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.041	-0.027	39.060	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.777	-0.851	41.625	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.022	0.015	43.680	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.109	-0.070	44.745	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.064	-0.024	44.745	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.003	0.000	44.238	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.795	0.905	43.122	0.140	0.140	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.039	-0.031	43.615	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.026	-0.009	41.781	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.962	0.970	44.017	0.102	0.102	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.043	0.004	45.666	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.028	0.011	39.061	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.890	-0.943	43.727	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.008	-0.008	41.961	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.013	0.006	39.409	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.047	-0.008	36.203	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.011	-0.009	33.019	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.023	-0.009	30.271	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.021	-0.015	31.386	0.015	0.015	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.033	0.016	27.996	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.034	0.021	30.495	0.019	0.019	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.718	-0.835	30.277	-0.256	-0.256	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.029	0.000	28.559	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.794	0.888	30.559	0.274	0.274	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.789	-0.877	33.938	-0.207	-0.207	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.041	0.004	35.895	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.014	-0.022	35.792	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.016	0.006	34.200	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.042	-0.007	32.464	0.012	0.012	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.016	-0.022	34.051	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.034	0.022	32.920	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.025	0.024	34.881	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.035	0.022	37.561	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.696	-0.781	38.904	-0.120	-0.120	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.025	0.005	38.568	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.112	-0.067	38.490	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.010	-0.003	33.194	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.769	0.867	36.323	0.130	0.130	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.004	0.008	35.292	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.015	-0.022	37.948	0.017	0.017	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.019	-0.027	39.337	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.017	0.000	36.916	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.007	-0.002	41.496	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.803	-0.888	44.602	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.049	-0.016	44.178	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.006	0.000	45.260	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.024	-0.011	42.610	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.015	0.003	40.267	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.017	-0.011	37.506	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.018	-0.005	39.455	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.009	0.010	33.971	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.027	-0.015	37.710	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.005	-0.008	32.501	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.005	0.003	32.416	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.021	-0.020	35.433	0.011	0.011	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.884	0.931	37.716	0.098	0.098	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.088	-0.034	38.806	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.036	0.019	41.292	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.836	-0.921	41.029	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.051	0.008	35.038	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.020	-0.001	35.640	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.070	-0.040	36.516	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.008	-0.005	34.258	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.930	0.979	32.647	0.102	0.102	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.056	-0.053	28.591	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.074	0.052	27.034	0.014	0.014	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.054	-0.017	28.721	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.843	0.905	25.842	0.262	0.262	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.023	-0.017	25.663	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.028	0.008	24.338	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.034	0.011	26.416	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.076	-0.028	22.166	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.052	0.013	21.830	0.033	0.033	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.943	0.975	22.361	0.524	0.524	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.025	-0.021	26.640	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.110	0.061	27.666	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.901	0.959	26.541	0.275	0.275	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.015	-0.006	24.272	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.020	0.019	27.647	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.006	0.001	24.291	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.006	-0.004	26.278	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.017	0.014	25.072	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.040	0.002	26.803	0.019	0.019	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.873	-0.943	28.290	-0.114	-0.114	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.890	0.942	25.002	0.100	0.100	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.012	0.010	23.890	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.004	0.007	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.864	0.923	24.416	0.176	0.176	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.016	0.008	22.923	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.035	0.010	27.140	0.023	0.023	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.843	0.910	30.020	0.165	0.165	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.735	0.847	31.703	0.230	0.230	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.794	-0.886	33.845	-0.168	-0.168	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.064	-0.048	35.601	0.008	0.008	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.051	0.025	34.673	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.003	0.005	34.570	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.021	-0.028	28.606	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.047	-0.007	28.006	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.013	-0.014	21.996	0.021	0.021	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.761	-0.853	25.367	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.041	-0.007	18.817	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.047	0.013	20.943	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.721	-0.851	16.833	-0.203	-0.203	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.004	0.008	19.316	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.030	-0.012	14.956	0.018	0.018	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.039	0.000	18.987	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.012	0.005	21.421	0.020	0.020	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.039	-0.032	24.013	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.024	-0.009	24.707	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.009	0.008	21.494	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.010	-0.029	24.010	0.043	0.043	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.013	0.009	21.301	0.014	0.014	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.013	-0.015	21.066	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.005	0.013	18.068	0.021	0.021	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.003	-0.018	18.869	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.072	0.035	15.697	0.021	0.021	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.086	0.047	16.444	0.103	0.103	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.087	-0.033	16.488	0.070	0.070	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.024	-0.013	19.891	0.056	0.056	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.005	-0.012	16.192	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.021	0.013	11.708	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.034	-0.008	16.077	0.053	0.053	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.015	0.012	15.134	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.005	-0.008	16.855	0.087	0.087	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.052	0.030	17.988	-0.057	-0.057	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.019	-0.009	19.988	0.035	0.035	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.028	-0.002	22.286	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.004	0.010	22.386	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.073	0.019	20.193	0.019	0.019	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.085	-0.041	15.673	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.045	0.024	13.949	0.009	0.009	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.046	-0.018	14.132	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.027	0.013	11.669	0.037	0.037	0.000	0.000	0.000	0.000
256	A	257	TRP	0	0.028	0.010	12.963	0.019	0.019	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.061	0.029	13.036	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.040	-0.030	14.800	0.101	0.101	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.978	-0.983	18.006	-0.347	-0.347	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.036	-0.067	14.819	0.020	0.020	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.862	0.937	17.622	0.271	0.271	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.829	-0.857	12.393	-0.206	-0.206	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.097	-0.052	12.874	-0.126	-0.126	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.019	-0.013	7.811	0.266	0.266	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.739	-0.872	6.876	-4.446	-4.446	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.818	0.856	9.877	0.526	0.526	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.025	0.024	9.544	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.840	0.934	12.185	0.259	0.259	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.021	0.024	14.942	0.007	0.007	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.856	-0.918	16.980	-0.171	-0.171	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.864	0.909	18.452	0.171	0.171	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.089	-0.041	20.777	0.013	0.013	0.000	0.000	0.000	0.000
273	A	274	TYR	0	0.039	0.023	22.282	0.013	0.013	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.003	0.009	22.270	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.038	-0.003	18.653	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	CYS	0	-0.047	-0.018	21.928	0.017	0.017	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.052	0.037	22.084	0.017	0.017	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.037	-0.028	16.164	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.013	0.010	17.408	0.039	0.039	0.000	0.000	0.000	0.000
280	A	281	TRP	0	0.041	0.001	12.076	-0.058	-0.058	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.008	0.010	13.596	0.021	0.021	0.000	0.000	0.000	0.000
282	A	283	PRO	0	0.016	-0.001	15.576	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.037	-0.035	16.065	0.005	0.005	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.022	-0.002	10.673	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.030	0.022	8.985	0.159	0.159	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.840	0.913	8.210	0.779	0.779	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.005	-0.005	10.546	0.213	0.213	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.047	0.037	12.693	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.055	-0.058	13.134	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.060	0.017	17.598	0.004	0.004	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.770	-0.878	20.759	-0.269	-0.269	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.005	-0.014	22.816	0.009	0.009	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.927	-0.969	25.254	-0.133	-0.133	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.012	0.033	25.689	0.013	0.013	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.094	-0.056	21.216	0.014	0.014	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.024	0.009	18.026	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.008	-0.007	15.604	0.035	0.035	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.002	-0.011	11.182	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.046	-0.019	8.866	0.020	0.020	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.770	-0.879	6.525	-1.102	-1.102	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.049	-0.041	2.683	-0.948	0.095	1.421	-0.579	-1.885	-0.004
302	A	303	VAL	0	-0.003	-0.005	4.537	-1.227	-1.240	-0.001	-0.018	0.032	0.000
303	A	304	CYS	0	-0.116	-0.065	7.114	0.563	0.563	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.893	-0.915	3.024	-10.245	-7.863	0.212	-1.115	-1.479	-0.011

Top

Graph

Manual

About

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