FMO DATABASE

FMODB ID: GY6M1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5228244.744584
FMO2-HF: Nuclear repulsion	5089753.478825
FMO2-HF: Total energy	-138491.265759
FMO2-MP2: Total energy	-138890.835908

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.
85.921	87.495	-0.013	-0.675	-0.886	0.003

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 : -0.993 / q_NPA : -1.009

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	0.039	-0.017	3.866	-1.027	0.406	-0.012	-0.648	-0.773	0.003
4	A	201	TYR	0	0.030	-0.010	6.630	0.350	0.350	0.000	0.000	0.000	0.000
5	A	202	TYR	0	0.133	0.048	9.921	-0.591	-0.591	0.000	0.000	0.000	0.000
6	A	203	ASP	-1	-0.854	-0.877	7.169	27.816	27.816	0.000	0.000	0.000	0.000
7	A	204	LEU	0	0.035	0.030	7.266	-0.913	-0.913	0.000	0.000	0.000	0.000
8	A	205	VAL	0	0.017	0.019	10.033	-1.371	-1.371	0.000	0.000	0.000	0.000
9	A	206	LYS	1	0.769	0.864	10.801	-23.340	-23.340	0.000	0.000	0.000	0.000
10	A	207	ALA	0	-0.007	0.001	10.982	-0.919	-0.919	0.000	0.000	0.000	0.000
11	A	208	PHE	0	0.047	0.024	13.042	-1.374	-1.374	0.000	0.000	0.000	0.000
12	A	209	MET	0	0.021	0.010	15.319	-0.872	-0.872	0.000	0.000	0.000	0.000
13	A	210	ALA	0	-0.034	-0.003	16.146	-0.841	-0.841	0.000	0.000	0.000	0.000
14	A	211	GLU	-1	-0.863	-0.944	13.983	17.491	17.491	0.000	0.000	0.000	0.000
15	A	212	ILE	0	-0.032	-0.012	18.144	-0.811	-0.811	0.000	0.000	0.000	0.000
16	A	213	ARG	1	0.837	0.907	20.213	-14.179	-14.179	0.000	0.000	0.000	0.000
17	A	214	GLN	0	-0.047	-0.034	21.166	-0.926	-0.926	0.000	0.000	0.000	0.000
18	A	215	TYR	0	0.070	0.046	21.891	-0.591	-0.591	0.000	0.000	0.000	0.000
19	A	216	ILE	0	0.052	0.028	23.711	-0.629	-0.629	0.000	0.000	0.000	0.000
20	A	217	ARG	1	0.854	0.940	26.123	-11.187	-11.187	0.000	0.000	0.000	0.000
21	A	218	GLU	-1	-0.879	-0.947	23.485	12.298	12.298	0.000	0.000	0.000	0.000
22	A	219	LEU	0	0.025	0.017	26.902	-0.495	-0.495	0.000	0.000	0.000	0.000
23	A	220	ASN	0	-0.062	-0.040	29.638	-0.772	-0.772	0.000	0.000	0.000	0.000
24	A	221	LEU	0	-0.013	0.009	30.198	-0.387	-0.387	0.000	0.000	0.000	0.000
25	A	222	ILE	0	0.007	-0.006	29.355	-0.375	-0.375	0.000	0.000	0.000	0.000
26	A	223	ILE	0	-0.006	-0.005	33.302	-0.345	-0.345	0.000	0.000	0.000	0.000
27	A	224	LYS	1	0.904	0.933	34.682	-8.925	-8.925	0.000	0.000	0.000	0.000
28	A	225	VAL	0	-0.040	0.005	35.975	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	226	PHE	0	-0.003	-0.017	33.660	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	227	ARG	1	0.922	0.968	37.290	-7.969	-7.969	0.000	0.000	0.000	0.000
31	A	228	GLU	-1	-0.822	-0.917	39.170	7.280	7.280	0.000	0.000	0.000	0.000
32	A	229	PRO	0	0.018	0.021	41.195	-0.246	-0.246	0.000	0.000	0.000	0.000
33	A	230	PHE	0	-0.025	-0.001	40.694	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	231	VAL	0	0.000	0.001	42.396	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	232	SER	0	-0.042	-0.026	45.285	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	233	ASN	0	-0.049	-0.025	47.729	-0.258	-0.258	0.000	0.000	0.000	0.000
37	A	234	SER	0	0.067	0.023	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	235	LYS	1	0.899	0.959	50.770	-5.550	-5.550	0.000	0.000	0.000	0.000
39	A	236	LEU	0	-0.037	0.007	50.270	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	237	PHE	0	-0.059	-0.033	46.302	0.059	0.059	0.000	0.000	0.000	0.000
41	A	238	SER	0	0.015	0.003	48.447	0.009	0.009	0.000	0.000	0.000	0.000
42	A	239	ALA	0	0.077	0.020	45.610	0.129	0.129	0.000	0.000	0.000	0.000
43	A	240	ASN	0	0.038	0.015	44.135	0.165	0.165	0.000	0.000	0.000	0.000
44	A	241	ASP	-1	-0.783	-0.865	43.900	6.664	6.664	0.000	0.000	0.000	0.000
45	A	242	VAL	0	0.024	0.017	40.639	0.141	0.141	0.000	0.000	0.000	0.000
46	A	243	GLU	-1	-0.802	-0.878	38.827	8.026	8.026	0.000	0.000	0.000	0.000
47	A	244	ASN	0	-0.110	-0.079	38.982	0.220	0.220	0.000	0.000	0.000	0.000
48	A	245	ILE	0	-0.064	-0.025	37.855	0.074	0.074	0.000	0.000	0.000	0.000
49	A	246	PHE	0	0.022	-0.007	35.545	0.208	0.208	0.000	0.000	0.000	0.000
50	A	247	SER	0	-0.015	-0.011	34.663	0.299	0.299	0.000	0.000	0.000	0.000
51	A	248	ARG	1	0.830	0.870	33.236	-8.151	-8.151	0.000	0.000	0.000	0.000
52	A	249	ILE	0	-0.022	-0.009	30.508	0.179	0.179	0.000	0.000	0.000	0.000
53	A	250	VAL	0	-0.010	-0.014	32.095	0.190	0.190	0.000	0.000	0.000	0.000
54	A	251	ASP	-1	-0.781	-0.879	33.136	8.508	8.508	0.000	0.000	0.000	0.000
55	A	252	ILE	0	0.021	0.017	27.392	0.194	0.194	0.000	0.000	0.000	0.000
56	A	253	HIS	0	-0.049	-0.013	28.437	0.350	0.350	0.000	0.000	0.000	0.000
57	A	254	GLU	-1	-0.865	-0.934	29.620	8.672	8.672	0.000	0.000	0.000	0.000
58	A	255	LEU	0	-0.019	0.005	26.059	0.085	0.085	0.000	0.000	0.000	0.000
59	A	256	SER	0	0.003	-0.027	25.381	0.413	0.413	0.000	0.000	0.000	0.000
60	A	257	VAL	0	-0.032	-0.022	25.545	0.323	0.323	0.000	0.000	0.000	0.000
61	A	258	LYS	1	0.876	0.939	27.616	-8.909	-8.909	0.000	0.000	0.000	0.000
62	A	259	LEU	0	0.004	0.013	20.896	0.143	0.143	0.000	0.000	0.000	0.000
63	A	260	LEU	0	-0.059	-0.031	21.928	0.392	0.392	0.000	0.000	0.000	0.000
64	A	261	GLY	0	0.030	0.014	23.784	0.236	0.236	0.000	0.000	0.000	0.000
65	A	262	HIS	0	0.066	0.026	25.114	0.059	0.059	0.000	0.000	0.000	0.000
66	A	263	ILE	0	0.014	0.010	18.803	0.242	0.242	0.000	0.000	0.000	0.000
67	A	264	GLU	-1	-0.851	-0.923	21.894	12.337	12.337	0.000	0.000	0.000	0.000
68	A	265	ASP	-1	-0.895	-0.942	23.763	10.288	10.288	0.000	0.000	0.000	0.000
69	A	266	THR	0	-0.043	-0.037	21.191	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	267	VAL	0	-0.068	-0.033	18.717	0.365	0.365	0.000	0.000	0.000	0.000
71	A	268	GLU	-1	-0.978	-0.988	21.401	11.268	11.268	0.000	0.000	0.000	0.000
72	A	269	MET	0	-0.054	-0.019	24.562	-0.420	-0.420	0.000	0.000	0.000	0.000
73	A	270	THR	0	-0.075	-0.046	19.044	0.137	0.137	0.000	0.000	0.000	0.000
74	A	271	ASP	-1	-0.884	-0.934	22.359	11.120	11.120	0.000	0.000	0.000	0.000
75	A	272	GLU	-1	-0.969	-0.999	21.349	12.588	12.588	0.000	0.000	0.000	0.000
76	A	273	GLY	0	-0.093	-0.038	21.190	0.290	0.290	0.000	0.000	0.000	0.000
77	A	274	SER	0	-0.012	-0.004	19.508	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	275	PRO	0	-0.040	-0.008	14.484	0.274	0.274	0.000	0.000	0.000	0.000
79	A	276	HIS	0	-0.031	-0.030	12.671	1.788	1.788	0.000	0.000	0.000	0.000
80	A	277	PRO	0	0.019	0.016	15.224	-0.537	-0.537	0.000	0.000	0.000	0.000
81	A	278	LEU	0	-0.016	0.011	16.523	0.868	0.868	0.000	0.000	0.000	0.000
82	A	279	VAL	0	0.040	-0.001	16.485	-0.578	-0.578	0.000	0.000	0.000	0.000
83	A	280	GLY	0	0.010	-0.005	18.774	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	281	SER	0	0.049	0.021	19.488	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	282	CYS	0	-0.010	0.016	21.591	-0.319	-0.319	0.000	0.000	0.000	0.000
86	A	283	PHE	0	-0.042	-0.027	17.502	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	284	GLH	0	-0.086	-0.072	22.289	-0.332	-0.332	0.000	0.000	0.000	0.000
88	A	285	ASP	-1	-0.852	-0.927	24.360	10.288	10.288	0.000	0.000	0.000	0.000
89	A	286	LEU	0	-0.049	-0.032	24.889	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	287	ALA	0	-0.061	-0.034	24.351	-0.207	-0.207	0.000	0.000	0.000	0.000
91	A	288	GLU	-1	-0.899	-0.912	26.505	9.403	9.403	0.000	0.000	0.000	0.000
92	A	289	GLU	-1	-0.959	-0.975	29.401	8.272	8.272	0.000	0.000	0.000	0.000
93	A	290	LEU	0	-0.058	-0.025	29.803	-0.179	-0.179	0.000	0.000	0.000	0.000
94	A	291	ALA	0	0.011	0.011	28.525	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	292	PHE	0	-0.003	-0.017	23.148	0.068	0.068	0.000	0.000	0.000	0.000
96	A	293	ASP	-1	-0.837	-0.913	27.727	9.598	9.598	0.000	0.000	0.000	0.000
97	A	294	PRO	0	-0.019	-0.029	30.521	-0.121	-0.121	0.000	0.000	0.000	0.000
98	A	295	TYR	0	0.036	0.007	24.617	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	296	GLU	-1	-0.773	-0.864	28.579	9.371	9.371	0.000	0.000	0.000	0.000
100	A	297	SER	0	-0.087	-0.039	29.729	-0.283	-0.283	0.000	0.000	0.000	0.000
101	A	298	TYR	0	-0.026	-0.033	29.072	-0.204	-0.204	0.000	0.000	0.000	0.000
102	A	299	ALA	0	0.008	-0.001	28.073	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	300	ARG	1	0.780	0.864	30.082	-8.957	-8.957	0.000	0.000	0.000	0.000
104	A	301	ASP	-1	-0.796	-0.868	33.137	7.960	7.960	0.000	0.000	0.000	0.000
105	A	302	ILE	0	-0.014	-0.003	30.946	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	303	LEU	0	-0.012	-0.005	27.980	0.007	0.007	0.000	0.000	0.000	0.000
107	A	304	ARG	1	0.827	0.919	32.650	-8.064	-8.064	0.000	0.000	0.000	0.000
108	A	305	PRO	0	-0.057	-0.043	36.298	0.010	0.010	0.000	0.000	0.000	0.000
109	A	306	GLY	0	0.036	0.032	37.471	0.051	0.051	0.000	0.000	0.000	0.000
110	A	307	PHE	0	-0.045	-0.006	35.536	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	308	HIS	0	0.070	0.021	36.908	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	309	ASP	-1	-0.851	-0.921	38.689	7.460	7.460	0.000	0.000	0.000	0.000
113	A	310	ARG	1	0.892	0.953	41.911	-6.992	-6.992	0.000	0.000	0.000	0.000
114	A	311	PHE	0	0.021	0.014	38.224	-0.162	-0.162	0.000	0.000	0.000	0.000
115	A	312	LEU	0	0.045	0.007	41.083	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	313	SER	0	-0.045	-0.015	43.322	-0.215	-0.215	0.000	0.000	0.000	0.000
117	A	314	GLN	0	-0.075	-0.030	43.853	-0.325	-0.325	0.000	0.000	0.000	0.000
118	A	315	LEU	0	-0.001	0.000	40.920	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	316	SER	0	-0.120	-0.088	45.495	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	317	LYS	1	0.872	0.956	48.703	-6.527	-6.527	0.000	0.000	0.000	0.000
121	A	318	PRO	0	0.030	-0.008	51.241	0.032	0.032	0.000	0.000	0.000	0.000
122	A	319	GLY	0	0.019	0.019	53.352	0.018	0.018	0.000	0.000	0.000	0.000
123	A	320	ALA	0	0.017	0.015	48.024	0.047	0.047	0.000	0.000	0.000	0.000
124	A	321	ALA	0	-0.030	-0.016	48.211	0.122	0.122	0.000	0.000	0.000	0.000
125	A	322	LEU	0	0.050	0.015	48.933	0.074	0.074	0.000	0.000	0.000	0.000
126	A	323	TYR	0	-0.008	-0.019	46.894	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	324	LEU	0	0.023	0.017	43.440	0.061	0.061	0.000	0.000	0.000	0.000
128	A	325	GLN	0	-0.021	-0.027	45.871	0.135	0.135	0.000	0.000	0.000	0.000
129	A	326	SER	0	-0.083	-0.050	48.056	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	327	ILE	0	-0.008	0.008	43.672	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	328	GLY	0	0.035	0.019	45.393	0.039	0.039	0.000	0.000	0.000	0.000
132	A	329	GLU	-1	-0.943	-0.974	44.733	6.950	6.950	0.000	0.000	0.000	0.000
133	A	330	GLY	0	0.020	0.024	41.842	0.172	0.172	0.000	0.000	0.000	0.000
134	A	331	PHE	0	0.002	0.013	39.447	0.182	0.182	0.000	0.000	0.000	0.000
135	A	332	LYS	1	0.904	0.966	40.883	-6.783	-6.783	0.000	0.000	0.000	0.000
136	A	333	GLU	-1	-0.834	-0.921	40.380	7.348	7.348	0.000	0.000	0.000	0.000
137	A	334	ALA	0	0.039	0.022	36.665	0.194	0.194	0.000	0.000	0.000	0.000
138	A	335	VAL	0	-0.015	-0.007	36.501	0.235	0.235	0.000	0.000	0.000	0.000
139	A	336	GLN	0	-0.039	-0.024	37.761	0.042	0.042	0.000	0.000	0.000	0.000
140	A	337	TYR	0	-0.011	-0.032	36.532	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	338	VAL	0	0.026	0.019	31.641	0.236	0.236	0.000	0.000	0.000	0.000
142	A	339	LEU	0	0.019	0.024	32.174	0.288	0.288	0.000	0.000	0.000	0.000
143	A	340	PRO	0	-0.027	-0.019	32.600	0.199	0.199	0.000	0.000	0.000	0.000
144	A	341	ARG	1	0.746	0.854	28.773	-9.730	-9.730	0.000	0.000	0.000	0.000
145	A	342	LEU	0	0.026	0.008	28.269	0.314	0.314	0.000	0.000	0.000	0.000
146	A	343	LEU	0	-0.004	-0.001	28.353	0.228	0.228	0.000	0.000	0.000	0.000
147	A	344	LEU	0	0.011	0.014	26.367	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	345	ALA	0	0.030	0.031	23.983	0.361	0.361	0.000	0.000	0.000	0.000
149	A	346	PRO	0	-0.022	-0.015	23.373	0.479	0.479	0.000	0.000	0.000	0.000
150	A	347	VAL	0	0.001	0.003	24.111	0.164	0.164	0.000	0.000	0.000	0.000
151	A	348	TYR	0	-0.019	-0.041	20.166	0.192	0.192	0.000	0.000	0.000	0.000
152	A	349	HIS	1	0.895	0.955	18.436	-13.870	-13.870	0.000	0.000	0.000	0.000
153	A	350	CYS	0	0.017	0.015	19.573	0.193	0.193	0.000	0.000	0.000	0.000
154	A	351	LEU	0	-0.057	-0.038	19.672	0.134	0.134	0.000	0.000	0.000	0.000
155	A	352	HIS	0	-0.052	-0.029	12.006	0.207	0.207	0.000	0.000	0.000	0.000
156	A	353	TYR	0	0.040	0.013	15.463	0.764	0.764	0.000	0.000	0.000	0.000
157	A	354	PHE	0	0.040	0.020	16.688	0.296	0.296	0.000	0.000	0.000	0.000
158	A	355	GLU	-1	-0.780	-0.854	10.882	22.134	22.134	0.000	0.000	0.000	0.000
159	A	356	LEU	0	-0.014	-0.002	11.914	1.130	1.130	0.000	0.000	0.000	0.000
160	A	357	LEU	0	0.044	0.014	12.589	0.676	0.676	0.000	0.000	0.000	0.000
161	A	358	LYS	1	0.853	0.915	11.380	-20.957	-20.957	0.000	0.000	0.000	0.000
162	A	359	GLN	0	-0.094	-0.066	7.142	2.745	2.745	0.000	0.000	0.000	0.000
163	A	360	LEU	0	0.002	0.005	9.728	1.251	1.251	0.000	0.000	0.000	0.000
164	A	361	GLU	-1	-0.800	-0.891	12.111	16.291	16.291	0.000	0.000	0.000	0.000
165	A	362	GLU	-1	-0.954	-0.962	7.279	29.503	29.503	0.000	0.000	0.000	0.000
166	A	363	LYS	1	0.827	0.901	4.478	-38.098	-37.957	-0.001	-0.027	-0.113	0.000
167	A	364	SER	0	-0.043	-0.028	9.716	0.216	0.216	0.000	0.000	0.000	0.000
168	A	365	GLU	-1	-0.947	-0.983	10.261	21.154	21.154	0.000	0.000	0.000	0.000
169	A	366	ASP	-1	-0.858	-0.931	14.061	12.445	12.445	0.000	0.000	0.000	0.000
170	A	367	GLN	0	-0.021	-0.027	17.728	0.468	0.468	0.000	0.000	0.000	0.000
171	A	368	GLU	-1	-0.912	-0.950	19.910	10.696	10.696	0.000	0.000	0.000	0.000
172	A	369	ASP	-1	-0.701	-0.806	16.763	15.348	15.348	0.000	0.000	0.000	0.000
173	A	370	LYS	1	0.807	0.885	14.362	-17.206	-17.206	0.000	0.000	0.000	0.000
174	A	371	GLU	-1	-0.894	-0.935	18.110	12.367	12.367	0.000	0.000	0.000	0.000
175	A	372	CYS	0	-0.028	-0.012	21.114	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	373	LEU	0	0.004	0.004	15.239	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	374	LYS	1	0.787	0.874	18.709	-14.014	-14.014	0.000	0.000	0.000	0.000
178	A	375	GLN	0	0.000	0.014	20.551	-0.305	-0.305	0.000	0.000	0.000	0.000
179	A	376	ALA	0	0.042	0.021	20.630	-0.293	-0.293	0.000	0.000	0.000	0.000
180	A	377	ILE	0	-0.050	-0.030	16.555	-0.150	-0.150	0.000	0.000	0.000	0.000
181	A	378	THR	0	-0.058	-0.050	20.954	-0.311	-0.311	0.000	0.000	0.000	0.000
182	A	379	ALA	0	0.002	0.006	24.193	-0.308	-0.308	0.000	0.000	0.000	0.000
183	A	380	LEU	0	-0.008	0.001	21.706	-0.292	-0.292	0.000	0.000	0.000	0.000
184	A	381	LEU	0	-0.005	0.010	22.323	0.038	0.038	0.000	0.000	0.000	0.000
185	A	382	ASN	0	-0.006	0.007	25.079	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	383	VAL	0	0.068	0.036	25.566	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	384	GLN	0	-0.021	-0.002	20.241	0.096	0.096	0.000	0.000	0.000	0.000
188	A	385	SER	0	-0.019	-0.025	24.232	-0.196	-0.196	0.000	0.000	0.000	0.000
189	A	386	GLY	0	-0.004	-0.002	26.649	-0.227	-0.227	0.000	0.000	0.000	0.000
190	A	387	MET	0	-0.011	-0.013	24.470	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	388	GLU	-1	-0.881	-0.914	22.285	12.560	12.560	0.000	0.000	0.000	0.000
192	A	389	LYS	1	0.936	0.979	25.610	-9.077	-9.077	0.000	0.000	0.000	0.000
193	A	390	ILE	0	-0.054	-0.023	28.906	-0.368	-0.368	0.000	0.000	0.000	0.000
194	A	391	CYS	0	-0.008	-0.024	25.257	-0.132	-0.132	0.000	0.000	0.000	0.000
195	A	392	SER	0	-0.049	-0.030	26.372	0.019	0.019	0.000	0.000	0.000	0.000
196	A	393	LYS	1	0.896	0.954	27.445	-9.042	-9.042	0.000	0.000	0.000	0.000
197	A	394	SER	0	-0.006	-0.005	30.550	0.189	0.189	0.000	0.000	0.000	0.000
198	A	395	LEU	0	0.042	0.010	31.070	0.206	0.206	0.000	0.000	0.000	0.000
199	A	396	ALA	0	0.031	0.032	29.497	0.083	0.083	0.000	0.000	0.000	0.000
200	A	397	LYS	1	1.009	1.004	24.894	-11.472	-11.472	0.000	0.000	0.000	0.000
201	A	398	ARG	1	0.783	0.847	26.686	-9.088	-9.088	0.000	0.000	0.000	0.000
202	A	399	ARG	1	0.906	0.946	28.617	-9.257	-9.257	0.000	0.000	0.000	0.000
203	A	400	LEU	0	0.016	0.013	24.356	0.151	0.151	0.000	0.000	0.000	0.000
204	A	401	SER	0	-0.003	0.007	23.846	0.577	0.577	0.000	0.000	0.000	0.000
205	A	402	GLU	-1	-0.861	-0.895	24.827	10.198	10.198	0.000	0.000	0.000	0.000
206	A	403	SER	0	-0.032	-0.018	26.341	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	404	ALA	0	-0.040	0.008	20.870	0.779	0.779	0.000	0.000	0.000	0.000
208	A	418	ALA	0	0.045	0.008	15.926	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	419	ILE	0	0.051	0.005	17.859	-0.393	-0.393	0.000	0.000	0.000	0.000
210	A	420	LYS	1	0.939	0.974	17.241	-18.362	-18.362	0.000	0.000	0.000	0.000
211	A	421	LYS	1	1.080	1.036	19.981	-15.598	-15.598	0.000	0.000	0.000	0.000
212	A	422	MET	0	0.001	0.027	23.486	-0.314	-0.314	0.000	0.000	0.000	0.000
213	A	423	ASN	0	0.005	-0.006	25.322	-0.707	-0.707	0.000	0.000	0.000	0.000
214	A	424	GLU	-1	-0.984	-0.986	23.856	12.956	12.956	0.000	0.000	0.000	0.000
215	A	425	ILE	0	0.030	0.014	26.866	-0.415	-0.415	0.000	0.000	0.000	0.000
216	A	426	GLN	0	-0.017	-0.021	29.319	-0.246	-0.246	0.000	0.000	0.000	0.000
217	A	427	LYS	1	0.916	0.959	29.036	-11.252	-11.252	0.000	0.000	0.000	0.000
218	A	428	ASN	0	-0.029	-0.021	31.456	-0.499	-0.499	0.000	0.000	0.000	0.000
219	A	429	ILE	0	-0.022	-0.014	33.195	-0.251	-0.251	0.000	0.000	0.000	0.000
220	A	430	ASP	-1	-0.823	-0.909	35.972	7.740	7.740	0.000	0.000	0.000	0.000
221	A	431	GLY	0	-0.035	-0.032	39.275	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	432	TRP	0	0.037	0.016	33.919	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	433	GLU	-1	-0.885	-0.932	38.947	7.332	7.332	0.000	0.000	0.000	0.000
224	A	434	GLY	0	0.000	-0.002	38.848	0.159	0.159	0.000	0.000	0.000	0.000
225	A	435	LYS	1	0.872	0.923	34.579	-9.070	-9.070	0.000	0.000	0.000	0.000
226	A	436	ASP	-1	-0.817	-0.901	31.123	9.688	9.688	0.000	0.000	0.000	0.000
227	A	437	ILE	0	0.042	0.024	28.381	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	438	GLY	0	0.018	0.003	27.302	0.107	0.107	0.000	0.000	0.000	0.000
229	A	439	GLN	0	-0.010	0.003	27.980	-0.211	-0.211	0.000	0.000	0.000	0.000
230	A	440	CYS	0	-0.108	-0.059	30.630	-0.418	-0.418	0.000	0.000	0.000	0.000
231	A	441	CYS	0	-0.075	0.000	28.367	-0.299	-0.299	0.000	0.000	0.000	0.000
232	A	442	ASN	0	-0.068	-0.053	24.040	0.207	0.207	0.000	0.000	0.000	0.000
233	A	443	GLU	-1	-0.888	-0.942	22.503	14.107	14.107	0.000	0.000	0.000	0.000
234	A	444	PHE	0	-0.065	-0.042	23.567	-0.509	-0.509	0.000	0.000	0.000	0.000
235	A	445	ILE	0	-0.003	0.003	24.237	0.401	0.401	0.000	0.000	0.000	0.000
236	A	446	MET	0	-0.003	-0.001	26.795	0.046	0.046	0.000	0.000	0.000	0.000
237	A	447	GLU	-1	-0.838	-0.916	28.944	10.775	10.775	0.000	0.000	0.000	0.000
238	A	448	GLY	0	0.001	0.011	30.833	0.084	0.084	0.000	0.000	0.000	0.000
239	A	449	THR	0	-0.056	-0.037	34.064	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	450	LEU	0	0.025	0.023	37.878	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	451	THR	0	0.033	0.015	40.803	-0.091	-0.091	0.000	0.000	0.000	0.000
242	A	452	ARG	1	0.887	0.951	44.457	-6.946	-6.946	0.000	0.000	0.000	0.000
243	A	453	VAL	0	0.049	0.017	45.703	-0.117	-0.117	0.000	0.000	0.000	0.000
244	A	454	GLY	0	0.032	0.024	49.197	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	455	ALA	0	-0.082	-0.032	47.601	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	456	LYS	1	0.891	0.924	49.372	-6.158	-6.158	0.000	0.000	0.000	0.000
247	A	457	HIS	0	0.002	-0.001	45.972	0.043	0.043	0.000	0.000	0.000	0.000
248	A	458	GLU	-1	-0.850	-0.902	41.115	7.879	7.879	0.000	0.000	0.000	0.000
249	A	459	ARG	1	0.762	0.849	40.519	-7.294	-7.294	0.000	0.000	0.000	0.000
250	A	460	HIS	0	0.036	0.010	32.509	-0.254	-0.254	0.000	0.000	0.000	0.000
251	A	461	ILE	0	-0.043	-0.034	35.049	-0.111	-0.111	0.000	0.000	0.000	0.000
252	A	462	PHE	0	0.034	0.015	30.352	0.170	0.170	0.000	0.000	0.000	0.000
253	A	463	LEU	0	-0.015	-0.002	30.596	-0.322	-0.322	0.000	0.000	0.000	0.000
254	A	464	PHE	0	0.030	-0.002	26.556	0.494	0.494	0.000	0.000	0.000	0.000
255	A	465	ASP	-1	-0.709	-0.843	27.342	11.316	11.316	0.000	0.000	0.000	0.000
256	A	466	GLY	0	0.032	0.011	29.299	-0.222	-0.222	0.000	0.000	0.000	0.000
257	A	467	LEU	0	-0.044	-0.048	31.958	-0.360	-0.360	0.000	0.000	0.000	0.000
258	A	468	MET	0	0.025	0.028	32.772	0.307	0.307	0.000	0.000	0.000	0.000
259	A	469	ILE	0	-0.033	-0.013	32.415	-0.336	-0.336	0.000	0.000	0.000	0.000
260	A	470	CYS	0	0.009	0.017	35.991	0.101	0.101	0.000	0.000	0.000	0.000
261	A	471	CYS	0	0.004	-0.001	36.837	-0.173	-0.173	0.000	0.000	0.000	0.000
262	A	472	LYS	1	0.873	0.937	39.539	-7.247	-7.247	0.000	0.000	0.000	0.000
263	A	473	SER	0	0.055	0.025	38.736	0.087	0.087	0.000	0.000	0.000	0.000
264	A	474	ASN	0	-0.004	-0.019	40.278	-0.355	-0.355	0.000	0.000	0.000	0.000
265	A	475	HIS	0	0.033	0.014	36.601	-0.232	-0.232	0.000	0.000	0.000	0.000
266	A	476	GLY	0	0.015	0.012	40.134	-0.186	-0.186	0.000	0.000	0.000	0.000
267	A	477	GLN	0	-0.055	-0.012	42.476	-0.290	-0.290	0.000	0.000	0.000	0.000
268	A	478	PRO	0	0.016	0.016	44.236	0.147	0.147	0.000	0.000	0.000	0.000
269	A	479	ARG	1	0.769	0.856	40.176	-7.905	-7.905	0.000	0.000	0.000	0.000
270	A	480	LEU	0	0.027	0.016	46.561	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	481	PRO	0	0.030	0.008	46.421	0.177	0.177	0.000	0.000	0.000	0.000
272	A	482	GLY	0	-0.002	-0.004	44.285	-0.095	-0.095	0.000	0.000	0.000	0.000
273	A	483	ALA	0	-0.029	0.000	44.112	0.071	0.071	0.000	0.000	0.000	0.000
274	A	484	SER	0	-0.017	-0.034	40.216	0.248	0.248	0.000	0.000	0.000	0.000
275	A	485	ASN	0	-0.023	-0.029	38.421	-0.140	-0.140	0.000	0.000	0.000	0.000
276	A	486	ALA	0	0.004	0.040	36.099	0.133	0.133	0.000	0.000	0.000	0.000
277	A	487	GLU	-1	-0.765	-0.858	33.464	9.219	9.219	0.000	0.000	0.000	0.000
278	A	488	TYR	0	-0.029	-0.019	33.971	-0.286	-0.286	0.000	0.000	0.000	0.000
279	A	489	ARG	1	0.858	0.943	38.217	-7.484	-7.484	0.000	0.000	0.000	0.000
280	A	490	LEU	0	0.015	0.015	37.854	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	491	LYS	1	0.779	0.884	40.159	-7.349	-7.349	0.000	0.000	0.000	0.000
282	A	492	GLU	-1	-0.717	-0.813	41.297	6.980	6.980	0.000	0.000	0.000	0.000
283	A	493	LYS	1	0.835	0.928	35.761	-8.621	-8.621	0.000	0.000	0.000	0.000
284	A	494	PHE	0	0.047	0.030	38.783	-0.121	-0.121	0.000	0.000	0.000	0.000
285	A	495	PHE	0	0.059	0.012	36.257	0.307	0.307	0.000	0.000	0.000	0.000
286	A	496	MET	0	-0.039	0.006	33.966	-0.277	-0.277	0.000	0.000	0.000	0.000
287	A	497	ARG	1	0.928	0.950	33.513	-8.949	-8.949	0.000	0.000	0.000	0.000
288	A	498	LYS	1	0.821	0.898	38.186	-7.240	-7.240	0.000	0.000	0.000	0.000
289	A	499	VAL	0	0.026	0.024	40.123	0.174	0.174	0.000	0.000	0.000	0.000
290	A	500	GLN	0	-0.021	-0.010	36.965	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	501	ILE	0	-0.003	0.004	42.297	0.020	0.020	0.000	0.000	0.000	0.000
292	A	502	ASN	0	-0.041	-0.024	43.678	0.075	0.075	0.000	0.000	0.000	0.000
293	A	503	ASP	-1	-0.783	-0.865	44.988	6.337	6.337	0.000	0.000	0.000	0.000
294	A	504	LYS	1	0.868	0.916	47.165	-6.359	-6.359	0.000	0.000	0.000	0.000
295	A	505	ASP	-1	-0.794	-0.887	48.439	6.692	6.692	0.000	0.000	0.000	0.000
296	A	506	ASP	-1	-0.798	-0.890	50.692	5.833	5.833	0.000	0.000	0.000	0.000
297	A	507	THR	0	-0.045	-0.029	53.683	0.048	0.048	0.000	0.000	0.000	0.000
298	A	508	ASN	0	-0.119	-0.055	55.232	-0.153	-0.153	0.000	0.000	0.000	0.000
299	A	509	GLU	-1	-0.946	-0.994	52.885	6.035	6.035	0.000	0.000	0.000	0.000
300	A	510	TYR	0	-0.088	-0.037	49.161	0.115	0.115	0.000	0.000	0.000	0.000
301	A	511	LYS	1	0.892	0.922	48.451	-6.327	-6.327	0.000	0.000	0.000	0.000
302	A	512	HIS	0	-0.006	-0.007	43.395	0.260	0.260	0.000	0.000	0.000	0.000
303	A	513	ALA	0	0.036	0.024	43.575	0.181	0.181	0.000	0.000	0.000	0.000
304	A	514	PHE	0	-0.016	-0.012	39.290	0.049	0.049	0.000	0.000	0.000	0.000
305	A	515	GLU	-1	-0.830	-0.898	44.344	6.573	6.573	0.000	0.000	0.000	0.000
306	A	516	ILE	0	-0.005	0.004	39.537	0.145	0.145	0.000	0.000	0.000	0.000
307	A	517	ILE	0	0.030	0.005	43.331	-0.155	-0.155	0.000	0.000	0.000	0.000
308	A	518	LEU	0	0.077	0.040	41.791	0.104	0.104	0.000	0.000	0.000	0.000
309	A	519	LYS	1	0.809	0.885	44.232	-6.932	-6.932	0.000	0.000	0.000	0.000
310	A	520	ASP	-1	-0.833	-0.897	46.031	6.649	6.649	0.000	0.000	0.000	0.000
311	A	521	GLU	-1	-0.921	-0.952	45.646	6.967	6.967	0.000	0.000	0.000	0.000
312	A	522	ASN	0	-0.047	-0.028	49.174	-0.076	-0.076	0.000	0.000	0.000	0.000
313	A	523	SER	0	-0.037	-0.030	47.355	0.111	0.111	0.000	0.000	0.000	0.000
314	A	524	VAL	0	-0.052	-0.031	44.624	-0.094	-0.094	0.000	0.000	0.000	0.000
315	A	525	ILE	0	0.045	0.034	45.226	0.170	0.170	0.000	0.000	0.000	0.000
316	A	526	PHE	0	-0.019	-0.023	41.848	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	527	SER	0	-0.018	-0.024	44.402	-0.075	-0.075	0.000	0.000	0.000	0.000
318	A	528	ALA	0	0.000	-0.001	40.507	0.114	0.114	0.000	0.000	0.000	0.000
319	A	529	LYS	1	0.813	0.897	38.910	-8.391	-8.391	0.000	0.000	0.000	0.000
320	A	530	SER	0	0.009	0.002	39.405	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	531	ALA	0	0.054	0.021	41.056	0.107	0.107	0.000	0.000	0.000	0.000
322	A	532	GLU	-1	-0.808	-0.852	35.503	9.086	9.086	0.000	0.000	0.000	0.000
323	A	533	GLU	-1	-0.749	-0.859	36.316	8.609	8.609	0.000	0.000	0.000	0.000
324	A	534	LYS	1	0.843	0.931	36.897	-7.165	-7.165	0.000	0.000	0.000	0.000
325	A	535	ASN	0	-0.029	-0.030	36.242	-0.043	-0.043	0.000	0.000	0.000	0.000
326	A	536	ASN	0	-0.053	-0.030	31.745	0.458	0.458	0.000	0.000	0.000	0.000
327	A	537	TRP	0	0.042	0.007	33.466	0.230	0.230	0.000	0.000	0.000	0.000
328	A	538	MET	0	-0.003	0.000	35.517	0.036	0.036	0.000	0.000	0.000	0.000
329	A	539	ALA	0	0.007	0.020	32.264	0.022	0.022	0.000	0.000	0.000	0.000
330	A	540	ALA	0	0.041	0.034	31.036	0.132	0.132	0.000	0.000	0.000	0.000
331	A	541	LEU	0	-0.018	-0.009	31.995	0.097	0.097	0.000	0.000	0.000	0.000
332	A	542	ILE	0	-0.011	-0.011	34.978	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	543	SER	0	-0.009	-0.038	30.455	0.014	0.014	0.000	0.000	0.000	0.000
334	A	544	LEU	0	-0.064	-0.014	30.092	0.124	0.124	0.000	0.000	0.000	0.000
335	A	545	GLN	0	0.017	0.004	32.516	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	546	TYR	0	-0.028	-0.023	34.788	-0.205	-0.205	0.000	0.000	0.000	0.000
337	A	547	ARG	1	0.888	0.947	25.651	-11.598	-11.598	0.000	0.000	0.000	0.000
338	A	548	SER	0	-0.016	-0.009	30.351	0.310	0.310	0.000	0.000	0.000	0.000
339	A	549	THR	0	-0.013	0.001	31.969	0.085	0.085	0.000	0.000	0.000	0.000
340	A	550	LEU	0	-0.014	0.016	28.013	0.226	0.226	0.000	0.000	0.000	0.000

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