FMO DATABASE

FMODB ID: VK541

Calculation Name: 1DBH-A-Xray372

Preferred Name: Son of sevenless homolog 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1DBH

Chain ID: A

ChEMBL ID: CHEMBL2079846

UniProt ID: Q07889

Base Structure: X-ray

Registration Date: 2023-09-27

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5213750.698512
FMO2-HF: Nuclear repulsion	5075263.45569
FMO2-HF: Total energy	-138487.242823
FMO2-MP2: Total energy	-138887.157901

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:198:GLU)

Summations of interaction energy for fragment #1(A:198:GLU)

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.
74.662	77.181	0.006	-1.189	-1.337	0.008

Interaction energy analysis for fragmet #1(A:198:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.972 / q_NPA : -0.994

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	200	THR	0	0.029	0.011	3.804	-1.238	0.361	-0.024	-0.698	-0.878	0.003
4	A	201	TYR	0	0.024	-0.015	6.561	0.360	0.360	0.000	0.000	0.000	0.000
5	A	202	TYR	0	0.070	0.016	9.738	-0.777	-0.777	0.000	0.000	0.000	0.000
6	A	203	ASP	-1	-0.874	-0.933	6.611	30.297	30.297	0.000	0.000	0.000	0.000
7	A	204	LEU	0	-0.008	0.002	7.164	-0.772	-0.772	0.000	0.000	0.000	0.000
8	A	205	VAL	0	0.050	0.039	10.256	-1.300	-1.300	0.000	0.000	0.000	0.000
9	A	206	LYS	1	0.889	0.957	11.306	-23.334	-23.334	0.000	0.000	0.000	0.000
10	A	207	ALA	0	-0.021	-0.015	10.985	-0.957	-0.957	0.000	0.000	0.000	0.000
11	A	208	PHE	0	0.066	0.023	13.105	-1.293	-1.293	0.000	0.000	0.000	0.000
12	A	209	MET	0	-0.010	0.004	15.443	-0.868	-0.868	0.000	0.000	0.000	0.000
13	A	210	ALA	0	-0.047	-0.022	16.274	-0.900	-0.900	0.000	0.000	0.000	0.000
14	A	211	GLU	-1	-0.899	-0.961	14.448	18.376	18.376	0.000	0.000	0.000	0.000
15	A	212	ILE	0	-0.035	-0.022	18.247	-0.834	-0.834	0.000	0.000	0.000	0.000
16	A	213	ARG	1	0.881	0.930	20.648	-14.096	-14.096	0.000	0.000	0.000	0.000
17	A	214	GLN	0	-0.023	-0.007	21.023	-1.040	-1.040	0.000	0.000	0.000	0.000
18	A	215	TYR	0	0.050	0.015	22.288	-0.628	-0.628	0.000	0.000	0.000	0.000
19	A	216	ILE	0	0.042	0.029	23.982	-0.606	-0.606	0.000	0.000	0.000	0.000
20	A	217	ARG	1	0.883	0.956	26.178	-11.212	-11.212	0.000	0.000	0.000	0.000
21	A	218	GLU	-1	-0.927	-0.977	23.947	11.932	11.932	0.000	0.000	0.000	0.000
22	A	219	LEU	0	0.016	0.007	27.228	-0.504	-0.504	0.000	0.000	0.000	0.000
23	A	220	ASN	0	-0.009	-0.016	30.062	-0.658	-0.658	0.000	0.000	0.000	0.000
24	A	221	LEU	0	-0.032	0.005	30.816	-0.402	-0.402	0.000	0.000	0.000	0.000
25	A	222	ILE	0	0.012	0.001	30.312	-0.396	-0.396	0.000	0.000	0.000	0.000
26	A	223	ILE	0	-0.016	-0.013	33.552	-0.363	-0.363	0.000	0.000	0.000	0.000
27	A	224	LYS	1	0.938	0.952	35.741	-8.773	-8.773	0.000	0.000	0.000	0.000
28	A	225	VAL	0	-0.016	0.007	36.326	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	226	PHE	0	-0.009	-0.019	34.135	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	227	ARG	1	0.986	0.991	37.818	-8.003	-8.003	0.000	0.000	0.000	0.000
31	A	228	GLU	-1	-0.876	-0.923	39.789	7.041	7.041	0.000	0.000	0.000	0.000
32	A	229	PRO	0	-0.013	-0.002	41.580	-0.238	-0.238	0.000	0.000	0.000	0.000
33	A	230	PHE	0	-0.040	-0.021	41.302	-0.191	-0.191	0.000	0.000	0.000	0.000
34	A	231	VAL	0	-0.017	-0.004	42.643	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	232	SER	0	-0.004	-0.004	45.532	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	233	ASN	0	-0.079	-0.017	48.098	-0.266	-0.266	0.000	0.000	0.000	0.000
37	A	234	SER	0	0.063	0.013	50.230	0.004	0.004	0.000	0.000	0.000	0.000
38	A	235	LYS	1	0.913	0.955	51.438	-5.494	-5.494	0.000	0.000	0.000	0.000
39	A	236	LEU	0	-0.043	-0.002	50.351	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	237	PHE	0	-0.074	-0.035	46.854	0.054	0.054	0.000	0.000	0.000	0.000
41	A	238	SER	0	-0.004	-0.006	49.134	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	239	ALA	0	0.070	0.011	46.456	0.120	0.120	0.000	0.000	0.000	0.000
43	A	240	ASN	0	0.058	0.014	44.848	0.214	0.214	0.000	0.000	0.000	0.000
44	A	241	ASP	-1	-0.858	-0.883	44.204	6.608	6.608	0.000	0.000	0.000	0.000
45	A	242	VAL	0	0.014	0.003	41.332	0.178	0.178	0.000	0.000	0.000	0.000
46	A	243	GLU	-1	-0.850	-0.911	40.062	7.864	7.864	0.000	0.000	0.000	0.000
47	A	244	ASN	0	-0.092	-0.061	39.642	0.262	0.262	0.000	0.000	0.000	0.000
48	A	245	ILE	0	-0.086	-0.037	38.335	0.096	0.096	0.000	0.000	0.000	0.000
49	A	246	PHE	0	0.007	-0.030	36.134	0.226	0.226	0.000	0.000	0.000	0.000
50	A	247	SER	0	0.010	0.015	34.792	0.324	0.324	0.000	0.000	0.000	0.000
51	A	248	ARG	1	0.842	0.898	33.336	-8.152	-8.152	0.000	0.000	0.000	0.000
52	A	249	ILE	0	-0.024	-0.008	31.053	0.138	0.138	0.000	0.000	0.000	0.000
53	A	250	VAL	0	0.005	-0.010	32.646	0.178	0.178	0.000	0.000	0.000	0.000
54	A	251	ASP	-1	-0.800	-0.885	33.720	8.415	8.415	0.000	0.000	0.000	0.000
55	A	252	ILE	0	-0.012	-0.005	27.785	0.198	0.198	0.000	0.000	0.000	0.000
56	A	253	HIS	0	-0.046	-0.013	28.883	0.306	0.306	0.000	0.000	0.000	0.000
57	A	254	GLU	-1	-0.921	-0.966	30.137	8.578	8.578	0.000	0.000	0.000	0.000
58	A	255	LEU	0	-0.031	-0.006	26.517	0.146	0.146	0.000	0.000	0.000	0.000
59	A	256	SER	0	-0.029	-0.039	25.743	0.457	0.457	0.000	0.000	0.000	0.000
60	A	257	VAL	0	-0.012	-0.005	26.015	0.325	0.325	0.000	0.000	0.000	0.000
61	A	258	LYS	1	0.962	0.979	28.115	-8.909	-8.909	0.000	0.000	0.000	0.000
62	A	259	LEU	0	-0.007	0.006	21.746	0.103	0.103	0.000	0.000	0.000	0.000
63	A	260	LEU	0	-0.058	-0.034	22.573	0.354	0.354	0.000	0.000	0.000	0.000
64	A	261	GLY	0	0.043	0.023	24.193	0.209	0.209	0.000	0.000	0.000	0.000
65	A	262	HIS	0	0.074	0.042	25.374	0.013	0.013	0.000	0.000	0.000	0.000
66	A	263	ILE	0	-0.008	-0.011	19.321	0.237	0.237	0.000	0.000	0.000	0.000
67	A	264	GLU	-1	-0.907	-0.951	21.917	12.222	12.222	0.000	0.000	0.000	0.000
68	A	265	ASP	-1	-0.875	-0.930	23.742	10.495	10.495	0.000	0.000	0.000	0.000
69	A	266	THR	0	-0.037	-0.028	21.265	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	267	VAL	0	-0.062	-0.026	18.730	0.299	0.299	0.000	0.000	0.000	0.000
71	A	268	GLU	-1	-0.972	-0.981	21.328	11.035	11.035	0.000	0.000	0.000	0.000
72	A	269	MET	0	-0.076	-0.028	24.392	-0.369	-0.369	0.000	0.000	0.000	0.000
73	A	270	THR	0	-0.069	-0.046	19.341	0.125	0.125	0.000	0.000	0.000	0.000
74	A	271	ASP	-1	-0.887	-0.942	22.591	11.000	11.000	0.000	0.000	0.000	0.000
75	A	272	GLU	-1	-1.014	-1.026	21.052	12.379	12.379	0.000	0.000	0.000	0.000
76	A	273	GLY	0	-0.059	-0.021	21.018	0.243	0.243	0.000	0.000	0.000	0.000
77	A	274	SER	0	-0.026	-0.005	19.225	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	275	PRO	0	-0.019	-0.001	14.549	0.222	0.222	0.000	0.000	0.000	0.000
79	A	276	HIS	0	-0.008	-0.019	12.546	1.844	1.844	0.000	0.000	0.000	0.000
80	A	277	PRO	0	0.000	0.017	15.414	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	278	LEU	0	0.019	0.010	16.805	0.836	0.836	0.000	0.000	0.000	0.000
82	A	279	VAL	0	0.037	0.006	16.420	-0.589	-0.589	0.000	0.000	0.000	0.000
83	A	280	GLY	0	0.018	-0.006	18.768	-0.234	-0.234	0.000	0.000	0.000	0.000
84	A	281	SER	0	0.041	0.010	19.566	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	282	CYS	0	-0.007	0.026	21.548	-0.332	-0.332	0.000	0.000	0.000	0.000
86	A	283	PHE	0	-0.052	-0.036	17.993	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	284	GLH	0	-0.106	-0.089	22.404	-0.296	-0.296	0.000	0.000	0.000	0.000
88	A	285	ASP	-1	-0.823	-0.905	24.396	10.021	10.021	0.000	0.000	0.000	0.000
89	A	286	LEU	0	-0.066	-0.039	25.043	-0.334	-0.334	0.000	0.000	0.000	0.000
90	A	287	ALA	0	-0.063	-0.047	24.590	-0.258	-0.258	0.000	0.000	0.000	0.000
91	A	288	GLU	-1	-0.885	-0.895	26.708	9.227	9.227	0.000	0.000	0.000	0.000
92	A	289	GLU	-1	-0.966	-0.972	29.432	8.380	8.380	0.000	0.000	0.000	0.000
93	A	290	LEU	0	-0.057	-0.030	30.066	-0.183	-0.183	0.000	0.000	0.000	0.000
94	A	291	ALA	0	0.023	0.016	28.624	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	292	PHE	0	-0.028	-0.039	23.472	0.106	0.106	0.000	0.000	0.000	0.000
96	A	293	ASP	-1	-0.839	-0.914	27.922	9.394	9.394	0.000	0.000	0.000	0.000
97	A	294	PRO	0	-0.036	-0.024	30.472	-0.078	-0.078	0.000	0.000	0.000	0.000
98	A	295	TYR	0	0.049	0.020	25.248	0.022	0.022	0.000	0.000	0.000	0.000
99	A	296	GLU	-1	-0.818	-0.906	28.934	9.425	9.425	0.000	0.000	0.000	0.000
100	A	297	SER	0	-0.064	-0.035	30.255	-0.245	-0.245	0.000	0.000	0.000	0.000
101	A	298	TYR	0	-0.020	-0.017	29.764	-0.206	-0.206	0.000	0.000	0.000	0.000
102	A	299	ALA	0	0.017	0.003	28.528	-0.101	-0.101	0.000	0.000	0.000	0.000
103	A	300	ARG	1	0.851	0.930	30.544	-8.803	-8.803	0.000	0.000	0.000	0.000
104	A	301	ASP	-1	-0.896	-0.933	33.713	7.980	7.980	0.000	0.000	0.000	0.000
105	A	302	ILE	0	-0.007	-0.013	31.832	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	303	LEU	0	-0.011	-0.017	28.183	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	304	ARG	1	0.931	0.989	32.841	-7.999	-7.999	0.000	0.000	0.000	0.000
108	A	305	PRO	0	-0.039	-0.047	36.318	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	306	GLY	0	0.022	0.011	37.738	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	307	PHE	0	-0.068	-0.012	36.083	-0.160	-0.160	0.000	0.000	0.000	0.000
111	A	308	HIS	0	0.104	0.040	37.435	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	309	ASP	-1	-0.860	-0.918	39.110	7.260	7.260	0.000	0.000	0.000	0.000
113	A	310	ARG	1	0.931	0.950	42.362	-6.902	-6.902	0.000	0.000	0.000	0.000
114	A	311	PHE	0	-0.008	0.011	39.029	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	312	LEU	0	0.059	0.016	41.476	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	313	SER	0	-0.047	-0.020	43.967	-0.194	-0.194	0.000	0.000	0.000	0.000
117	A	314	GLN	0	-0.001	0.012	44.491	-0.297	-0.297	0.000	0.000	0.000	0.000
118	A	315	LEU	0	0.005	-0.003	41.668	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	316	SER	0	-0.120	-0.062	46.228	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	317	LYS	1	0.852	0.951	49.244	-6.503	-6.503	0.000	0.000	0.000	0.000
121	A	318	PRO	0	0.021	-0.021	51.752	0.031	0.031	0.000	0.000	0.000	0.000
122	A	319	GLY	0	0.037	0.012	53.993	0.002	0.002	0.000	0.000	0.000	0.000
123	A	320	ALA	0	0.033	0.040	48.405	0.041	0.041	0.000	0.000	0.000	0.000
124	A	321	ALA	0	-0.021	-0.022	48.230	0.095	0.095	0.000	0.000	0.000	0.000
125	A	322	LEU	0	0.046	0.012	49.216	0.061	0.061	0.000	0.000	0.000	0.000
126	A	323	TYR	0	0.005	0.002	47.209	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	324	LEU	0	0.017	0.015	44.221	0.056	0.056	0.000	0.000	0.000	0.000
128	A	325	GLN	0	-0.016	-0.025	46.356	0.077	0.077	0.000	0.000	0.000	0.000
129	A	326	SER	0	-0.086	-0.050	48.247	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	327	ILE	0	-0.012	0.009	44.055	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	328	GLY	0	0.028	0.009	45.511	0.026	0.026	0.000	0.000	0.000	0.000
132	A	329	GLU	-1	-0.961	-0.984	44.561	6.887	6.887	0.000	0.000	0.000	0.000
133	A	330	GLY	0	0.004	0.011	41.418	0.145	0.145	0.000	0.000	0.000	0.000
134	A	331	PHE	0	0.012	0.018	40.031	0.175	0.175	0.000	0.000	0.000	0.000
135	A	332	LYS	1	0.925	0.968	41.225	-6.741	-6.741	0.000	0.000	0.000	0.000
136	A	333	GLU	-1	-0.912	-0.967	40.480	7.315	7.315	0.000	0.000	0.000	0.000
137	A	334	ALA	0	0.028	0.020	36.956	0.197	0.197	0.000	0.000	0.000	0.000
138	A	335	VAL	0	-0.015	-0.007	37.016	0.226	0.226	0.000	0.000	0.000	0.000
139	A	336	GLN	0	-0.049	-0.034	38.445	0.078	0.078	0.000	0.000	0.000	0.000
140	A	337	TYR	0	-0.003	-0.013	36.776	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	338	VAL	0	0.030	0.022	31.983	0.221	0.221	0.000	0.000	0.000	0.000
142	A	339	LEU	0	0.015	0.019	32.737	0.269	0.269	0.000	0.000	0.000	0.000
143	A	340	PRO	0	-0.026	-0.013	33.181	0.211	0.211	0.000	0.000	0.000	0.000
144	A	341	ARG	1	0.919	0.972	29.363	-9.696	-9.696	0.000	0.000	0.000	0.000
145	A	342	LEU	0	0.035	0.021	28.806	0.292	0.292	0.000	0.000	0.000	0.000
146	A	343	LEU	0	-0.029	-0.011	29.095	0.211	0.211	0.000	0.000	0.000	0.000
147	A	344	LEU	0	0.015	0.015	27.019	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	345	ALA	0	0.030	0.026	24.869	0.327	0.327	0.000	0.000	0.000	0.000
149	A	346	PRO	0	-0.010	-0.006	24.096	0.487	0.487	0.000	0.000	0.000	0.000
150	A	347	VAL	0	-0.007	-0.007	24.549	0.164	0.164	0.000	0.000	0.000	0.000
151	A	348	TYR	0	-0.041	-0.080	20.671	0.196	0.196	0.000	0.000	0.000	0.000
152	A	349	HIS	1	0.891	0.940	19.989	-13.083	-13.083	0.000	0.000	0.000	0.000
153	A	350	CYS	0	0.012	0.003	19.897	0.286	0.286	0.000	0.000	0.000	0.000
154	A	351	LEU	0	-0.051	-0.022	19.827	0.134	0.134	0.000	0.000	0.000	0.000
155	A	352	HIS	0	0.040	0.018	12.026	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	353	TYR	0	0.041	0.044	15.585	0.682	0.682	0.000	0.000	0.000	0.000
157	A	354	PHE	0	0.011	0.001	16.758	0.257	0.257	0.000	0.000	0.000	0.000
158	A	355	GLU	-1	-0.951	-0.965	11.465	20.590	20.590	0.000	0.000	0.000	0.000
159	A	356	LEU	0	-0.011	-0.001	12.264	1.051	1.051	0.000	0.000	0.000	0.000
160	A	357	LEU	0	0.028	-0.006	12.871	0.645	0.645	0.000	0.000	0.000	0.000
161	A	358	LYS	1	0.985	0.995	12.863	-16.992	-16.992	0.000	0.000	0.000	0.000
162	A	359	GLN	0	-0.010	-0.002	7.070	-1.010	-1.010	0.000	0.000	0.000	0.000
163	A	360	LEU	0	-0.019	-0.004	9.784	1.200	1.200	0.000	0.000	0.000	0.000
164	A	361	GLU	-1	-0.846	-0.923	11.937	16.604	16.604	0.000	0.000	0.000	0.000
165	A	362	GLU	-1	-1.001	-1.003	9.458	24.089	24.089	0.000	0.000	0.000	0.000
166	A	363	LYS	1	0.792	0.881	3.449	-43.088	-42.168	0.030	-0.491	-0.459	0.005
167	A	364	SER	0	-0.059	-0.031	9.654	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	365	GLU	-1	-0.939	-0.970	11.168	20.581	20.581	0.000	0.000	0.000	0.000
169	A	366	ASP	-1	-0.857	-0.929	14.532	12.380	12.380	0.000	0.000	0.000	0.000
170	A	367	GLN	0	-0.050	-0.037	18.073	0.069	0.069	0.000	0.000	0.000	0.000
171	A	368	GLU	-1	-0.864	-0.935	20.072	10.708	10.708	0.000	0.000	0.000	0.000
172	A	369	ASP	-1	-0.736	-0.835	16.545	15.348	15.348	0.000	0.000	0.000	0.000
173	A	370	LYS	1	0.846	0.913	14.360	-16.799	-16.799	0.000	0.000	0.000	0.000
174	A	371	GLU	-1	-0.923	-0.956	17.940	12.068	12.068	0.000	0.000	0.000	0.000
175	A	372	CYS	0	-0.033	-0.003	21.098	-0.327	-0.327	0.000	0.000	0.000	0.000
176	A	373	LEU	0	0.007	0.012	15.108	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	374	LYS	1	0.846	0.917	17.754	-14.402	-14.402	0.000	0.000	0.000	0.000
178	A	375	GLN	0	0.015	0.004	20.241	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	376	ALA	0	0.032	0.023	20.648	-0.343	-0.343	0.000	0.000	0.000	0.000
180	A	377	ILE	0	-0.056	-0.033	16.570	-0.195	-0.195	0.000	0.000	0.000	0.000
181	A	378	THR	0	-0.055	-0.033	21.027	-0.322	-0.322	0.000	0.000	0.000	0.000
182	A	379	ALA	0	-0.009	-0.001	24.304	-0.289	-0.289	0.000	0.000	0.000	0.000
183	A	380	LEU	0	-0.002	0.003	21.722	-0.263	-0.263	0.000	0.000	0.000	0.000
184	A	381	LEU	0	-0.009	0.002	22.864	0.003	0.003	0.000	0.000	0.000	0.000
185	A	382	ASN	0	-0.020	-0.014	25.432	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	383	VAL	0	0.080	0.052	25.868	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	384	GLN	0	0.010	0.012	19.609	-0.190	-0.190	0.000	0.000	0.000	0.000
188	A	385	SER	0	-0.011	-0.001	24.721	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	386	GLY	0	-0.002	0.005	26.968	-0.197	-0.197	0.000	0.000	0.000	0.000
190	A	387	MET	0	-0.034	-0.039	24.764	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	388	GLU	-1	-0.896	-0.938	22.831	12.239	12.239	0.000	0.000	0.000	0.000
192	A	389	LYS	1	0.914	0.949	26.074	-8.908	-8.908	0.000	0.000	0.000	0.000
193	A	390	ILE	0	-0.094	-0.037	29.597	-0.233	-0.233	0.000	0.000	0.000	0.000
194	A	391	CYS	0	-0.022	-0.022	25.717	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	392	SER	0	-0.035	0.007	26.908	0.046	0.046	0.000	0.000	0.000	0.000
196	A	393	LYS	1	0.922	0.959	27.982	-8.867	-8.867	0.000	0.000	0.000	0.000
197	A	394	SER	0	0.000	-0.006	30.632	0.241	0.241	0.000	0.000	0.000	0.000
198	A	395	LEU	0	0.032	0.009	31.344	0.184	0.184	0.000	0.000	0.000	0.000
199	A	396	ALA	0	0.051	0.037	29.647	0.125	0.125	0.000	0.000	0.000	0.000
200	A	397	LYS	1	1.012	1.008	25.354	-11.351	-11.351	0.000	0.000	0.000	0.000
201	A	398	ARG	1	0.950	0.957	27.050	-9.043	-9.043	0.000	0.000	0.000	0.000
202	A	399	ARG	1	0.906	0.966	28.935	-9.225	-9.225	0.000	0.000	0.000	0.000
203	A	400	LEU	0	0.042	0.022	24.427	0.135	0.135	0.000	0.000	0.000	0.000
204	A	401	SER	0	-0.036	0.030	24.106	0.565	0.565	0.000	0.000	0.000	0.000
205	A	402	GLU	-1	-0.953	-0.982	25.149	10.130	10.130	0.000	0.000	0.000	0.000
206	A	403	SER	0	-0.064	-0.033	26.253	-0.127	-0.127	0.000	0.000	0.000	0.000
207	A	404	ALA	0	0.005	0.026	21.005	0.419	0.419	0.000	0.000	0.000	0.000
208	A	418	ALA	0	0.025	-0.001	16.118	-0.098	-0.098	0.000	0.000	0.000	0.000
209	A	419	ILE	0	0.061	0.021	17.989	-0.306	-0.306	0.000	0.000	0.000	0.000
210	A	420	LYS	1	0.952	0.957	16.744	-19.233	-19.233	0.000	0.000	0.000	0.000
211	A	421	LYS	1	1.069	1.039	19.885	-16.015	-16.015	0.000	0.000	0.000	0.000
212	A	422	MET	0	0.023	0.028	23.782	-0.291	-0.291	0.000	0.000	0.000	0.000
213	A	423	ASN	0	-0.013	-0.012	24.396	-0.874	-0.874	0.000	0.000	0.000	0.000
214	A	424	GLU	-1	-0.977	-0.984	24.489	12.717	12.717	0.000	0.000	0.000	0.000
215	A	425	ILE	0	0.000	0.006	27.379	-0.377	-0.377	0.000	0.000	0.000	0.000
216	A	426	GLN	0	0.006	-0.002	29.699	-0.207	-0.207	0.000	0.000	0.000	0.000
217	A	427	LYS	1	0.887	0.964	29.835	-11.086	-11.086	0.000	0.000	0.000	0.000
218	A	428	ASN	0	0.077	0.036	31.983	-0.552	-0.552	0.000	0.000	0.000	0.000
219	A	429	ILE	0	-0.043	-0.014	33.754	-0.231	-0.231	0.000	0.000	0.000	0.000
220	A	430	ASP	-1	-0.903	-0.959	36.273	7.781	7.781	0.000	0.000	0.000	0.000
221	A	431	GLY	0	-0.046	-0.041	39.629	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	432	TRP	0	0.013	-0.010	34.168	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	433	GLU	-1	-0.891	-0.934	39.159	7.254	7.254	0.000	0.000	0.000	0.000
224	A	434	GLY	0	-0.049	-0.033	38.637	0.210	0.210	0.000	0.000	0.000	0.000
225	A	435	LYS	1	0.955	0.966	34.846	-8.736	-8.736	0.000	0.000	0.000	0.000
226	A	436	ASP	-1	-0.806	-0.897	30.901	9.907	9.907	0.000	0.000	0.000	0.000
227	A	437	ILE	0	0.010	-0.001	28.902	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	438	GLY	0	0.024	0.003	27.362	0.133	0.133	0.000	0.000	0.000	0.000
229	A	439	GLN	0	-0.051	-0.025	28.072	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	440	CYS	0	-0.118	-0.047	30.150	-0.408	-0.408	0.000	0.000	0.000	0.000
231	A	441	CYS	0	-0.071	-0.010	28.360	-0.249	-0.249	0.000	0.000	0.000	0.000
232	A	442	ASN	0	-0.053	-0.038	24.091	0.324	0.324	0.000	0.000	0.000	0.000
233	A	443	GLU	-1	-0.970	-0.981	21.685	14.864	14.864	0.000	0.000	0.000	0.000
234	A	444	PHE	0	-0.050	-0.036	23.899	-0.531	-0.531	0.000	0.000	0.000	0.000
235	A	445	ILE	0	0.003	0.005	24.945	0.324	0.324	0.000	0.000	0.000	0.000
236	A	446	MET	0	-0.005	-0.008	27.356	0.125	0.125	0.000	0.000	0.000	0.000
237	A	447	GLU	-1	-0.845	-0.918	29.638	10.784	10.784	0.000	0.000	0.000	0.000
238	A	448	GLY	0	-0.023	-0.003	31.611	0.069	0.069	0.000	0.000	0.000	0.000
239	A	449	THR	0	-0.043	-0.001	34.868	0.013	0.013	0.000	0.000	0.000	0.000
240	A	450	LEU	0	0.001	0.006	38.506	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	451	THR	0	0.010	-0.003	41.471	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	452	ARG	1	0.933	0.986	45.158	-6.942	-6.942	0.000	0.000	0.000	0.000
243	A	453	VAL	0	0.061	0.027	46.616	-0.122	-0.122	0.000	0.000	0.000	0.000
244	A	454	GLY	0	0.037	0.025	49.997	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	455	ALA	0	-0.145	-0.075	48.136	-0.078	-0.078	0.000	0.000	0.000	0.000
246	A	456	LYS	1	0.969	0.969	50.119	-6.099	-6.099	0.000	0.000	0.000	0.000
247	A	457	HIS	0	0.001	-0.005	46.478	0.037	0.037	0.000	0.000	0.000	0.000
248	A	458	GLU	-1	-0.923	-0.948	42.265	7.853	7.853	0.000	0.000	0.000	0.000
249	A	459	ARG	1	0.825	0.890	41.337	-7.262	-7.262	0.000	0.000	0.000	0.000
250	A	460	HIS	0	-0.006	0.004	33.157	-0.246	-0.246	0.000	0.000	0.000	0.000
251	A	461	ILE	0	-0.024	-0.034	35.352	-0.104	-0.104	0.000	0.000	0.000	0.000
252	A	462	PHE	0	0.034	0.020	30.468	0.177	0.177	0.000	0.000	0.000	0.000
253	A	463	LEU	0	-0.036	-0.022	31.309	-0.276	-0.276	0.000	0.000	0.000	0.000
254	A	464	PHE	0	-0.006	-0.006	26.759	0.496	0.496	0.000	0.000	0.000	0.000
255	A	465	ASP	-1	-0.734	-0.882	27.368	11.304	11.304	0.000	0.000	0.000	0.000
256	A	466	GLY	0	0.035	0.007	29.699	-0.313	-0.313	0.000	0.000	0.000	0.000
257	A	467	LEU	0	-0.059	-0.060	31.964	-0.406	-0.406	0.000	0.000	0.000	0.000
258	A	468	MET	0	0.049	0.046	32.990	0.296	0.296	0.000	0.000	0.000	0.000
259	A	469	ILE	0	-0.040	-0.031	32.961	-0.323	-0.323	0.000	0.000	0.000	0.000
260	A	470	CYS	0	0.017	0.031	36.385	0.073	0.073	0.000	0.000	0.000	0.000
261	A	471	CYS	0	-0.001	-0.011	36.481	-0.170	-0.170	0.000	0.000	0.000	0.000
262	A	472	LYS	1	0.895	0.953	39.759	-7.164	-7.164	0.000	0.000	0.000	0.000
263	A	473	SER	0	0.065	0.030	39.869	0.098	0.098	0.000	0.000	0.000	0.000
264	A	474	ASN	0	-0.063	-0.033	40.808	-0.357	-0.357	0.000	0.000	0.000	0.000
265	A	475	HIS	0	0.031	0.007	36.975	-0.156	-0.156	0.000	0.000	0.000	0.000
266	A	476	GLY	0	0.018	0.011	40.750	-0.152	-0.152	0.000	0.000	0.000	0.000
267	A	477	GLN	0	-0.044	-0.015	42.657	-0.256	-0.256	0.000	0.000	0.000	0.000
268	A	478	PRO	0	-0.007	-0.001	44.789	0.130	0.130	0.000	0.000	0.000	0.000
269	A	479	ARG	1	0.847	0.919	40.813	-7.880	-7.880	0.000	0.000	0.000	0.000
270	A	480	LEU	0	0.005	0.008	46.602	-0.068	-0.068	0.000	0.000	0.000	0.000
271	A	481	PRO	0	0.035	0.009	46.304	0.170	0.170	0.000	0.000	0.000	0.000
272	A	482	GLY	0	-0.005	-0.005	44.623	-0.107	-0.107	0.000	0.000	0.000	0.000
273	A	483	ALA	0	-0.033	-0.007	44.313	0.072	0.072	0.000	0.000	0.000	0.000
274	A	484	SER	0	0.023	0.013	39.823	0.225	0.225	0.000	0.000	0.000	0.000
275	A	485	ASN	0	-0.004	-0.031	38.297	-0.263	-0.263	0.000	0.000	0.000	0.000
276	A	486	ALA	0	-0.019	0.017	36.479	0.107	0.107	0.000	0.000	0.000	0.000
277	A	487	GLU	-1	-0.839	-0.925	34.003	9.207	9.207	0.000	0.000	0.000	0.000
278	A	488	TYR	0	0.006	0.005	34.135	-0.262	-0.262	0.000	0.000	0.000	0.000
279	A	489	ARG	1	0.885	0.968	38.643	-7.382	-7.382	0.000	0.000	0.000	0.000
280	A	490	LEU	0	0.048	0.024	38.178	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	491	LYS	1	0.766	0.891	40.637	-7.332	-7.332	0.000	0.000	0.000	0.000
282	A	492	GLU	-1	-0.761	-0.890	41.628	7.169	7.169	0.000	0.000	0.000	0.000
283	A	493	LYS	1	0.919	0.986	36.367	-8.465	-8.465	0.000	0.000	0.000	0.000
284	A	494	PHE	0	0.026	0.013	38.738	-0.165	-0.165	0.000	0.000	0.000	0.000
285	A	495	PHE	0	0.027	0.000	36.930	0.305	0.305	0.000	0.000	0.000	0.000
286	A	496	MET	0	-0.016	0.012	34.124	-0.318	-0.318	0.000	0.000	0.000	0.000
287	A	497	ARG	1	0.916	0.951	34.170	-8.801	-8.801	0.000	0.000	0.000	0.000
288	A	498	LYS	1	0.859	0.950	38.213	-7.216	-7.216	0.000	0.000	0.000	0.000
289	A	499	VAL	0	0.009	-0.006	40.281	0.160	0.160	0.000	0.000	0.000	0.000
290	A	500	GLN	0	0.013	0.018	36.597	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	501	ILE	0	0.043	0.017	42.042	0.043	0.043	0.000	0.000	0.000	0.000
292	A	502	ASN	0	-0.025	-0.005	43.725	0.045	0.045	0.000	0.000	0.000	0.000
293	A	503	ASP	-1	-0.805	-0.898	45.107	6.513	6.513	0.000	0.000	0.000	0.000
294	A	504	LYS	1	0.833	0.905	47.633	-6.406	-6.406	0.000	0.000	0.000	0.000
295	A	505	ASP	-1	-0.850	-0.928	48.825	6.615	6.615	0.000	0.000	0.000	0.000
296	A	506	ASP	-1	-0.677	-0.841	51.076	5.961	5.961	0.000	0.000	0.000	0.000
297	A	507	THR	0	-0.033	-0.018	54.155	0.046	0.046	0.000	0.000	0.000	0.000
298	A	508	ASN	0	-0.181	-0.073	54.726	-0.143	-0.143	0.000	0.000	0.000	0.000
299	A	509	GLU	-1	-0.991	-1.018	53.170	6.056	6.056	0.000	0.000	0.000	0.000
300	A	510	TYR	0	-0.054	-0.008	49.457	0.188	0.188	0.000	0.000	0.000	0.000
301	A	511	LYS	1	0.988	0.980	48.655	-6.254	-6.254	0.000	0.000	0.000	0.000
302	A	512	HIS	0	-0.051	-0.024	43.375	0.228	0.228	0.000	0.000	0.000	0.000
303	A	513	ALA	0	0.044	0.015	44.011	0.153	0.153	0.000	0.000	0.000	0.000
304	A	514	PHE	0	-0.019	-0.019	39.866	0.032	0.032	0.000	0.000	0.000	0.000
305	A	515	GLU	-1	-0.859	-0.933	44.493	6.594	6.594	0.000	0.000	0.000	0.000
306	A	516	ILE	0	-0.017	-0.002	40.290	0.127	0.127	0.000	0.000	0.000	0.000
307	A	517	ILE	0	0.037	0.001	43.834	-0.164	-0.164	0.000	0.000	0.000	0.000
308	A	518	LEU	0	0.052	0.009	41.484	0.177	0.177	0.000	0.000	0.000	0.000
309	A	519	LYS	1	0.932	0.940	44.149	-7.319	-7.319	0.000	0.000	0.000	0.000
310	A	520	ASP	-1	-0.961	-0.956	46.273	6.556	6.556	0.000	0.000	0.000	0.000
311	A	521	GLU	-1	-0.940	-0.959	46.681	6.868	6.868	0.000	0.000	0.000	0.000
312	A	522	ASN	0	-0.055	-0.026	49.163	-0.087	-0.087	0.000	0.000	0.000	0.000
313	A	523	SER	0	-0.032	-0.009	47.945	0.113	0.113	0.000	0.000	0.000	0.000
314	A	524	VAL	0	-0.037	-0.018	45.280	-0.089	-0.089	0.000	0.000	0.000	0.000
315	A	525	ILE	0	0.059	0.037	46.123	0.134	0.134	0.000	0.000	0.000	0.000
316	A	526	PHE	0	-0.038	-0.024	42.095	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	527	SER	0	-0.005	0.003	44.702	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	528	ALA	0	0.028	0.004	40.211	0.114	0.114	0.000	0.000	0.000	0.000
319	A	529	LYS	1	0.882	0.954	38.694	-8.433	-8.433	0.000	0.000	0.000	0.000
320	A	530	SER	0	0.033	0.004	39.771	-0.108	-0.108	0.000	0.000	0.000	0.000
321	A	531	ALA	0	0.049	0.012	41.451	0.071	0.071	0.000	0.000	0.000	0.000
322	A	532	GLU	-1	-0.967	-0.980	35.353	9.080	9.080	0.000	0.000	0.000	0.000
323	A	533	GLU	-1	-0.807	-0.922	36.514	8.628	8.628	0.000	0.000	0.000	0.000
324	A	534	LYS	1	0.836	0.935	37.023	-7.157	-7.157	0.000	0.000	0.000	0.000
325	A	535	ASN	0	-0.039	-0.028	36.528	-0.050	-0.050	0.000	0.000	0.000	0.000
326	A	536	ASN	0	0.050	0.024	32.547	0.279	0.279	0.000	0.000	0.000	0.000
327	A	537	TRP	0	0.024	0.010	33.348	0.250	0.250	0.000	0.000	0.000	0.000
328	A	538	MET	0	0.000	0.013	35.475	0.043	0.043	0.000	0.000	0.000	0.000
329	A	539	ALA	0	0.005	0.016	32.157	0.024	0.024	0.000	0.000	0.000	0.000
330	A	540	ALA	0	0.035	0.023	30.910	0.131	0.131	0.000	0.000	0.000	0.000
331	A	541	LEU	0	-0.030	-0.019	32.054	0.107	0.107	0.000	0.000	0.000	0.000
332	A	542	ILE	0	-0.009	-0.008	35.181	-0.086	-0.086	0.000	0.000	0.000	0.000
333	A	543	SER	0	-0.028	-0.045	30.523	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	544	LEU	0	-0.053	-0.007	30.515	0.112	0.112	0.000	0.000	0.000	0.000
335	A	545	GLN	0	0.011	0.012	32.806	-0.054	-0.054	0.000	0.000	0.000	0.000
336	A	546	TYR	0	-0.018	-0.011	35.192	-0.185	-0.185	0.000	0.000	0.000	0.000
337	A	547	ARG	1	1.021	1.018	25.675	-11.409	-11.409	0.000	0.000	0.000	0.000
338	A	548	SER	0	-0.045	-0.036	30.756	0.291	0.291	0.000	0.000	0.000	0.000
339	A	549	THR	0	-0.055	-0.005	32.329	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	550	LEU	0	-0.024	0.000	27.643	0.199	0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:198:GLU)