FMO DATABASE

FMODB ID: NNMVQ

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:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	304
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4572745.127994
FMO2-HF: Nuclear repulsion	4452864.274562
FMO2-HF: Total energy	-119880.853431
FMO2-MP2: Total energy	-120224.375903

3D Structure Molmil

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.
-23.576	-15.956	4.035	-4.654	-7.001	-0.042

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 : -0.056 / q_NPA : -0.046

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	0.016	2.626	-7.074	-3.311	1.016	-2.291	-2.489	-0.019
4	A	4	THR	0	-0.062	-0.025	2.773	1.073	1.757	0.230	-0.145	-0.769	0.000
5	A	5	ARG	1	0.907	0.949	5.219	0.470	0.498	-0.001	-0.001	-0.026	0.000
6	A	6	LYS	1	0.934	0.981	8.365	1.106	1.106	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.028	-0.026	11.066	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.005	0.008	14.587	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.799	0.906	16.943	0.304	0.304	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.006	0.001	20.023	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.013	23.571	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.082	-0.031	24.291	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.002	0.008	27.646	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.930	-0.948	28.830	-0.150	-0.150	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.027	-0.013	28.994	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.124	-0.074	27.258	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.054	0.018	24.317	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.740	-0.824	24.320	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.048	0.011	19.191	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.086	-0.026	20.777	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.026	0.006	14.293	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.711	-0.843	20.117	-0.427	-0.427	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.838	-0.913	21.830	-0.391	-0.391	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.105	-0.074	21.787	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.035	-0.024	18.141	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.076	-0.038	16.954	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.028	0.031	18.409	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.043	-0.019	15.288	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.008	-0.003	19.526	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.019	-0.037	21.853	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.034	-0.014	24.324	0.038	0.038	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.097	0.042	27.331	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.072	-0.051	29.254	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.693	-0.852	30.660	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.019	0.002	33.028	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.885	-0.935	30.825	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.053	-0.055	27.710	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.833	0.918	25.399	0.227	0.227	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.045	-0.035	23.900	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.032	-0.032	19.729	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.938	-0.973	19.021	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.877	-0.955	14.569	-0.469	-0.469	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.092	-0.062	13.211	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.934	-0.951	14.823	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.788	-0.881	17.739	-0.222	-0.222	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.953	-0.993	20.672	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-1.041	-1.007	23.627	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.011	0.039	23.635	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.960	0.980	25.358	0.214	0.214	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.005	-0.009	27.589	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.037	-0.025	30.262	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.024	0.016	32.648	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.027	-0.006	33.427	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.003	-0.007	36.053	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.961	-0.964	37.243	-0.121	-0.121	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.959	0.987	35.001	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.017	0.000	32.020	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.062	-0.041	32.711	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.036	-0.019	29.827	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.000	0.019	28.054	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.016	0.006	25.091	0.023	0.023	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.917	0.970	26.490	0.352	0.352	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.045	-0.033	28.300	0.017	0.017	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.015	0.017	29.301	0.021	0.021	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.881	0.949	31.093	0.223	0.223	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.039	0.018	29.132	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.008	-0.008	31.831	0.019	0.019	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.012	0.006	31.947	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.009	0.009	34.022	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.036	0.020	35.242	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.002	-0.007	37.662	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.010	0.030	40.215	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.014	-0.013	41.849	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.097	-0.063	41.587	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.017	0.010	36.946	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.043	-0.036	36.746	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.024	0.002	35.971	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.016	0.023	34.359	0.012	0.012	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.022	0.002	34.455	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.017	0.011	25.863	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.051	0.010	27.739	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.937	-0.988	29.831	-0.201	-0.201	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.016	0.003	33.386	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.044	-0.017	34.578	0.012	0.012	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.031	-0.014	37.963	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.901	-0.962	38.868	-0.161	-0.161	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.007	0.013	40.641	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.055	-0.041	41.121	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.004	0.010	38.052	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.011	-0.027	41.115	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.961	0.986	42.854	0.118	0.118	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.044	-0.008	40.079	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.056	-0.041	44.855	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.014	-0.009	43.412	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.038	0.024	38.781	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.014	-0.010	37.360	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.051	-0.045	34.416	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.008	0.003	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.018	-0.001	31.780	0.019	0.019	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.038	0.002	29.053	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.077	0.024	29.786	0.021	0.021	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.065	-0.036	30.467	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.012	-0.004	29.269	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.868	-0.927	29.565	-0.266	-0.266	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.002	-0.003	32.098	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.047	-0.034	32.663	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.922	0.966	35.457	0.215	0.215	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.019	0.022	34.047	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.023	-0.017	34.752	0.014	0.014	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.018	0.006	34.888	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.005	-0.006	36.351	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.010	-0.007	37.398	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.053	0.010	39.607	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.820	-0.866	41.413	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.020	-0.017	42.299	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.016	0.017	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.054	0.019	38.267	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.840	0.933	40.037	0.146	0.146	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.001	0.001	38.217	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.053	-0.021	39.460	0.012	0.012	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.847	-0.914	39.433	-0.183	-0.183	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.027	-0.027	35.932	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.041	-0.028	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.822	-0.879	41.630	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.020	0.009	43.954	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.078	-0.053	44.845	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.062	-0.018	45.023	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.023	-0.032	44.283	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.875	0.959	43.149	0.161	0.161	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.034	-0.024	43.589	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.029	-0.007	41.470	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.963	0.964	43.879	0.115	0.115	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.037	0.005	45.444	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.056	0.004	38.908	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.913	-0.954	43.484	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.006	-0.014	41.623	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.022	0.001	39.166	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.042	-0.006	35.981	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.025	-0.012	32.710	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.023	-0.011	30.004	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.020	-0.012	31.237	0.016	0.016	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.037	0.025	28.029	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.037	0.018	30.479	0.021	0.021	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.712	-0.838	30.293	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.031	0.000	28.515	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.838	0.911	30.813	0.284	0.284	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.858	-0.921	33.968	-0.229	-0.229	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.065	-0.015	36.000	0.015	0.015	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.018	-0.021	35.615	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.016	0.003	34.169	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.037	-0.004	32.331	0.012	0.012	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.009	-0.026	33.920	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.039	0.024	32.684	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.014	0.020	34.624	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.035	0.022	37.228	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.717	-0.828	38.552	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.005	-0.016	38.209	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.111	-0.055	38.173	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.015	-0.002	32.941	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.845	0.922	36.060	0.150	0.150	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.002	0.008	35.199	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.018	-0.026	37.812	0.018	0.018	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.023	0.006	39.285	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.010	-0.017	36.944	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.054	-0.035	41.506	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.824	-0.909	44.647	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.065	-0.030	44.138	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.012	0.003	45.211	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.023	-0.014	42.680	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.016	0.003	40.149	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.025	-0.012	37.414	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.028	-0.007	39.290	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	TRP	0	0.007	0.016	34.170	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.030	-0.016	37.563	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.007	-0.013	32.305	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.002	0.011	32.296	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.020	-0.022	35.343	0.014	0.014	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.947	0.978	37.428	0.110	0.110	0.000	0.000	0.000	0.000
179	A	180	CYS	0	-0.070	-0.026	38.375	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.018	0.006	40.870	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.860	-0.927	40.736	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.037	-0.002	34.713	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.024	-0.002	35.214	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.035	-0.020	36.076	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.003	0.000	33.767	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.912	0.973	32.412	0.123	0.123	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.058	-0.056	28.318	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.081	0.053	26.656	0.016	0.016	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.045	-0.009	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.869	0.916	25.532	0.302	0.302	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.016	-0.017	25.421	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.027	0.007	24.191	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.018	0.000	26.293	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.074	-0.025	22.305	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.042	0.015	21.887	0.039	0.039	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.958	0.979	22.573	0.525	0.525	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.039	-0.028	26.603	0.024	0.024	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.105	0.060	27.604	0.025	0.025	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.882	0.949	27.177	0.304	0.304	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.013	-0.005	24.176	0.027	0.027	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.023	0.021	27.550	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.004	0.001	24.160	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.009	-0.005	26.152	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.028	0.011	24.743	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.047	0.003	26.605	0.022	0.022	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.928	-0.964	28.118	-0.151	-0.151	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.907	0.950	24.753	0.142	0.142	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.032	0.031	23.708	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.001	0.011	21.452	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.879	0.935	24.258	0.208	0.208	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.007	0.006	22.776	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.033	0.016	27.002	0.029	0.029	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.873	0.944	29.800	0.191	0.191	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.819	0.895	31.589	0.257	0.257	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.912	-0.954	33.745	-0.170	-0.170	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.046	-0.040	35.565	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.047	0.021	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.011	0.019	33.603	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.037	-0.044	28.560	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.047	-0.026	27.741	0.018	0.018	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.004	-0.025	22.101	0.022	0.022	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.770	-0.848	25.202	-0.230	-0.230	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.050	-0.010	18.726	0.009	0.009	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.033	-0.007	20.823	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.723	-0.869	16.468	-0.310	-0.310	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.002	0.003	19.290	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.033	-0.014	15.055	0.023	0.023	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.032	0.007	18.966	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.013	0.004	21.401	0.020	0.020	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.036	-0.037	24.022	0.016	0.016	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.033	-0.014	24.767	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.011	0.011	21.478	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.005	-0.022	23.597	0.052	0.052	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.019	0.003	21.033	0.019	0.019	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.015	-0.012	20.791	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.011	0.013	17.936	0.027	0.027	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.011	-0.011	18.732	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.063	0.027	15.723	0.018	0.018	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.077	0.044	16.495	0.109	0.109	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.094	-0.027	16.452	0.071	0.071	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.038	-0.028	19.831	0.062	0.062	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.023	-0.002	16.075	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.037	0.019	11.763	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.034	-0.007	15.987	0.064	0.064	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.014	0.013	14.899	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.003	-0.009	16.595	0.103	0.103	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.045	0.027	17.568	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.024	-0.026	19.561	0.045	0.045	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.032	0.000	22.028	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.006	0.016	22.472	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.055	0.014	19.942	0.018	0.018	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.086	-0.046	15.649	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.045	0.028	13.572	0.018	0.018	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.047	-0.017	14.038	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.027	0.013	11.519	0.052	0.052	0.000	0.000	0.000	0.000
256	A	257	TRP	0	0.028	0.011	12.802	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.056	0.026	12.950	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.039	-0.030	14.681	0.109	0.109	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-1.005	-0.993	17.880	-0.356	-0.356	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.017	-0.025	14.616	0.029	0.029	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.880	0.941	17.466	0.316	0.316	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.853	-0.901	12.273	-0.294	-0.294	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.091	-0.050	12.697	-0.139	-0.139	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.022	-0.016	7.812	0.252	0.252	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.727	-0.869	6.670	-5.345	-5.345	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.826	0.878	9.709	0.711	0.711	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.031	0.029	9.535	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.881	0.957	12.227	0.324	0.324	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.023	0.007	14.913	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.936	-0.976	17.017	-0.246	-0.246	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.932	0.962	18.360	0.177	0.177	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.088	-0.027	20.658	0.018	0.018	0.000	0.000	0.000	0.000
273	A	274	TYR	0	0.045	0.027	21.969	0.017	0.017	0.000	0.000	0.000	0.000
274	A	275	ALA	0	-0.005	0.003	21.862	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.027	0.002	18.261	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	CYS	0	-0.051	-0.016	21.511	0.021	0.021	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.044	0.030	21.782	0.021	0.021	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.042	-0.030	15.927	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.012	0.012	17.297	0.045	0.045	0.000	0.000	0.000	0.000
280	A	281	TRP	0	0.037	0.000	12.272	-0.075	-0.075	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.005	0.023	13.667	0.045	0.045	0.000	0.000	0.000	0.000
282	A	283	PRO	0	0.017	0.000	15.646	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.037	-0.040	16.105	0.006	0.006	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.022	-0.004	10.666	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.030	0.024	9.046	0.145	0.145	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.932	0.974	8.390	0.861	0.861	0.000	0.000	0.000	0.000
287	A	288	ILE	0	0.001	-0.004	10.679	0.226	0.226	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.049	0.039	12.564	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.043	-0.045	12.584	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.052	0.010	17.360	0.004	0.004	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.744	-0.872	20.478	-0.321	-0.321	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.010	-0.022	22.438	0.012	0.012	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.934	-0.975	24.796	-0.156	-0.156	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.019	0.038	25.317	0.015	0.015	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.078	-0.039	20.813	0.015	0.015	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.024	0.005	17.769	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.002	-0.011	15.301	0.035	0.035	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.011	-0.008	10.985	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.054	-0.020	8.496	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.850	-0.947	5.724	-1.209	-1.209	0.000	0.000	0.000	0.000
301	A	302	ASN	0	-0.017	-0.013	2.465	-2.221	-1.610	2.684	-0.990	-2.305	-0.013
302	A	303	VAL	0	0.009	0.000	4.647	-1.339	-1.347	-0.001	-0.018	0.027	0.000
303	A	304	CYS	0	-0.123	-0.066	7.063	0.664	0.664	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.962	-0.958	3.282	-10.059	-7.517	0.107	-1.209	-1.439	-0.010

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