FMO DATABASE

FMODB ID: 167QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5216609.548068
FMO2-HF: Nuclear repulsion	5078119.357294
FMO2-HF: Total energy	-138490.190774
FMO2-MP2: Total energy	-138889.851638

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.
78.761	80.885	-0.011	-0.937	-1.177	0.005

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 : -0.979 / q_NPA : -0.997

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	0.037	-0.013	3.804	-1.085	0.540	-0.023	-0.702	-0.900	0.003
4	A	201	TYR	0	0.041	-0.008	6.561	0.187	0.187	0.000	0.000	0.000	0.000
5	A	202	TYR	0	0.122	0.037	9.738	-0.698	-0.698	0.000	0.000	0.000	0.000
6	A	203	ASP	-1	-0.847	-0.891	7.023	28.291	28.291	0.000	0.000	0.000	0.000
7	A	204	LEU	0	0.029	0.028	7.197	-1.026	-1.026	0.000	0.000	0.000	0.000
8	A	205	VAL	0	0.034	0.028	10.074	-1.337	-1.337	0.000	0.000	0.000	0.000
9	A	206	LYS	1	0.789	0.898	10.770	-23.529	-23.529	0.000	0.000	0.000	0.000
10	A	207	ALA	0	-0.013	-0.010	10.893	-0.951	-0.951	0.000	0.000	0.000	0.000
11	A	208	PHE	0	0.043	0.016	13.020	-1.348	-1.348	0.000	0.000	0.000	0.000
12	A	209	MET	0	0.012	0.008	15.249	-0.867	-0.867	0.000	0.000	0.000	0.000
13	A	210	ALA	0	-0.048	-0.015	16.153	-0.894	-0.894	0.000	0.000	0.000	0.000
14	A	211	GLU	-1	-0.868	-0.942	14.043	18.335	18.335	0.000	0.000	0.000	0.000
15	A	212	ILE	0	-0.049	-0.030	18.197	-0.826	-0.826	0.000	0.000	0.000	0.000
16	A	213	ARG	1	0.848	0.913	20.170	-14.196	-14.196	0.000	0.000	0.000	0.000
17	A	214	GLN	0	-0.051	-0.023	20.956	-0.946	-0.946	0.000	0.000	0.000	0.000
18	A	215	TYR	0	0.073	0.040	22.102	-0.563	-0.563	0.000	0.000	0.000	0.000
19	A	216	ILE	0	0.058	0.037	23.929	-0.623	-0.623	0.000	0.000	0.000	0.000
20	A	217	ARG	1	0.899	0.975	26.126	-11.195	-11.195	0.000	0.000	0.000	0.000
21	A	218	GLU	-1	-0.894	-0.958	23.734	12.114	12.114	0.000	0.000	0.000	0.000
22	A	219	LEU	0	0.007	0.008	27.141	-0.490	-0.490	0.000	0.000	0.000	0.000
23	A	220	ASN	0	-0.044	-0.034	29.916	-0.759	-0.759	0.000	0.000	0.000	0.000
24	A	221	LEU	0	-0.011	0.015	30.457	-0.396	-0.396	0.000	0.000	0.000	0.000
25	A	222	ILE	0	0.014	0.002	29.964	-0.388	-0.388	0.000	0.000	0.000	0.000
26	A	223	ILE	0	-0.018	-0.014	33.310	-0.351	-0.351	0.000	0.000	0.000	0.000
27	A	224	LYS	1	0.906	0.933	34.721	-8.936	-8.936	0.000	0.000	0.000	0.000
28	A	225	VAL	0	-0.026	-0.001	36.160	-0.202	-0.202	0.000	0.000	0.000	0.000
29	A	226	PHE	0	-0.017	-0.020	34.130	-0.208	-0.208	0.000	0.000	0.000	0.000
30	A	227	ARG	1	0.967	0.989	37.563	-8.024	-8.024	0.000	0.000	0.000	0.000
31	A	228	GLU	-1	-0.871	-0.923	39.658	7.111	7.111	0.000	0.000	0.000	0.000
32	A	229	PRO	0	0.007	0.010	41.679	-0.235	-0.235	0.000	0.000	0.000	0.000
33	A	230	PHE	0	-0.039	-0.014	41.607	-0.198	-0.198	0.000	0.000	0.000	0.000
34	A	231	VAL	0	-0.007	-0.006	42.426	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	232	SER	0	-0.011	-0.009	45.366	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	233	ASN	0	-0.067	-0.016	47.962	-0.265	-0.265	0.000	0.000	0.000	0.000
37	A	234	SER	0	0.056	0.015	50.073	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	235	LYS	1	0.907	0.951	51.275	-5.486	-5.486	0.000	0.000	0.000	0.000
39	A	236	LEU	0	-0.024	0.013	50.385	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	237	PHE	0	-0.069	-0.030	46.836	0.050	0.050	0.000	0.000	0.000	0.000
41	A	238	SER	0	0.006	-0.003	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	239	ALA	0	0.080	0.017	46.329	0.124	0.124	0.000	0.000	0.000	0.000
43	A	240	ASN	0	0.042	0.012	44.688	0.198	0.198	0.000	0.000	0.000	0.000
44	A	241	ASP	-1	-0.802	-0.853	44.054	6.663	6.663	0.000	0.000	0.000	0.000
45	A	242	VAL	0	0.024	0.016	41.151	0.172	0.172	0.000	0.000	0.000	0.000
46	A	243	GLU	-1	-0.822	-0.882	39.355	7.967	7.967	0.000	0.000	0.000	0.000
47	A	244	ASN	0	-0.148	-0.097	39.491	0.212	0.212	0.000	0.000	0.000	0.000
48	A	245	ILE	0	-0.055	-0.022	38.260	0.087	0.087	0.000	0.000	0.000	0.000
49	A	246	PHE	0	0.015	-0.027	35.961	0.223	0.223	0.000	0.000	0.000	0.000
50	A	247	SER	0	-0.004	-0.003	34.776	0.325	0.325	0.000	0.000	0.000	0.000
51	A	248	ARG	1	0.821	0.865	33.289	-8.174	-8.174	0.000	0.000	0.000	0.000
52	A	249	ILE	0	-0.029	-0.009	30.874	0.147	0.147	0.000	0.000	0.000	0.000
53	A	250	VAL	0	0.001	-0.011	32.470	0.179	0.179	0.000	0.000	0.000	0.000
54	A	251	ASP	-1	-0.772	-0.868	33.304	8.486	8.486	0.000	0.000	0.000	0.000
55	A	252	ILE	0	0.003	0.005	27.593	0.207	0.207	0.000	0.000	0.000	0.000
56	A	253	HIS	0	-0.039	-0.009	28.697	0.317	0.317	0.000	0.000	0.000	0.000
57	A	254	GLU	-1	-0.865	-0.936	29.945	8.667	8.667	0.000	0.000	0.000	0.000
58	A	255	LEU	0	-0.015	0.004	26.322	0.119	0.119	0.000	0.000	0.000	0.000
59	A	256	SER	0	-0.005	-0.030	25.552	0.440	0.440	0.000	0.000	0.000	0.000
60	A	257	VAL	0	-0.029	-0.017	25.818	0.311	0.311	0.000	0.000	0.000	0.000
61	A	258	LYS	1	0.880	0.942	27.914	-8.841	-8.841	0.000	0.000	0.000	0.000
62	A	259	LEU	0	-0.008	0.006	21.288	0.127	0.127	0.000	0.000	0.000	0.000
63	A	260	LEU	0	-0.067	-0.038	21.808	0.330	0.330	0.000	0.000	0.000	0.000
64	A	261	GLY	0	0.041	0.022	23.992	0.193	0.193	0.000	0.000	0.000	0.000
65	A	262	HIS	0	0.074	0.039	25.253	0.028	0.028	0.000	0.000	0.000	0.000
66	A	263	ILE	0	0.004	-0.008	18.945	0.235	0.235	0.000	0.000	0.000	0.000
67	A	264	GLU	-1	-0.852	-0.927	21.917	12.388	12.388	0.000	0.000	0.000	0.000
68	A	265	ASP	-1	-0.891	-0.932	23.742	10.362	10.362	0.000	0.000	0.000	0.000
69	A	266	THR	0	-0.040	-0.034	21.343	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	267	VAL	0	-0.056	-0.031	18.691	0.294	0.294	0.000	0.000	0.000	0.000
71	A	268	GLU	-1	-0.967	-0.973	21.328	11.172	11.172	0.000	0.000	0.000	0.000
72	A	269	MET	0	-0.075	-0.031	24.392	-0.385	-0.385	0.000	0.000	0.000	0.000
73	A	270	THR	0	-0.081	-0.047	19.299	0.086	0.086	0.000	0.000	0.000	0.000
74	A	271	ASP	-1	-0.889	-0.942	22.584	11.104	11.104	0.000	0.000	0.000	0.000
75	A	272	GLU	-1	-0.995	-1.009	21.046	12.558	12.558	0.000	0.000	0.000	0.000
76	A	273	GLY	0	-0.067	-0.028	21.008	0.250	0.250	0.000	0.000	0.000	0.000
77	A	274	SER	0	-0.022	-0.004	19.327	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	275	PRO	0	-0.017	0.000	14.456	0.190	0.190	0.000	0.000	0.000	0.000
79	A	276	HIS	0	-0.025	-0.029	12.937	1.716	1.716	0.000	0.000	0.000	0.000
80	A	277	PRO	0	0.008	0.020	15.312	-0.481	-0.481	0.000	0.000	0.000	0.000
81	A	278	LEU	0	0.004	0.010	16.805	0.830	0.830	0.000	0.000	0.000	0.000
82	A	279	VAL	0	0.033	0.000	16.402	-0.581	-0.581	0.000	0.000	0.000	0.000
83	A	280	GLY	0	0.023	0.003	18.766	-0.234	-0.234	0.000	0.000	0.000	0.000
84	A	281	SER	0	0.046	0.014	19.566	-0.117	-0.117	0.000	0.000	0.000	0.000
85	A	282	CYS	0	-0.013	0.023	21.568	-0.356	-0.356	0.000	0.000	0.000	0.000
86	A	283	PHE	0	-0.043	-0.033	17.401	-0.264	-0.264	0.000	0.000	0.000	0.000
87	A	284	GLH	0	-0.100	-0.086	22.343	-0.343	-0.343	0.000	0.000	0.000	0.000
88	A	285	ASP	-1	-0.842	-0.915	24.396	10.137	10.137	0.000	0.000	0.000	0.000
89	A	286	LEU	0	-0.050	-0.032	24.898	-0.327	-0.327	0.000	0.000	0.000	0.000
90	A	287	ALA	0	-0.059	-0.046	24.413	-0.261	-0.261	0.000	0.000	0.000	0.000
91	A	288	GLU	-1	-0.898	-0.900	26.556	9.350	9.350	0.000	0.000	0.000	0.000
92	A	289	GLU	-1	-0.962	-0.971	29.369	8.296	8.296	0.000	0.000	0.000	0.000
93	A	290	LEU	0	-0.066	-0.032	29.865	-0.192	-0.192	0.000	0.000	0.000	0.000
94	A	291	ALA	0	0.022	0.016	28.430	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	292	PHE	0	-0.022	-0.032	23.336	0.064	0.064	0.000	0.000	0.000	0.000
96	A	293	ASP	-1	-0.838	-0.915	27.749	9.528	9.528	0.000	0.000	0.000	0.000
97	A	294	PRO	0	-0.029	-0.024	30.454	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	295	TYR	0	0.025	-0.007	24.827	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	296	GLU	-1	-0.779	-0.862	28.775	9.348	9.348	0.000	0.000	0.000	0.000
100	A	297	SER	0	-0.053	-0.027	30.110	-0.250	-0.250	0.000	0.000	0.000	0.000
101	A	298	TYR	0	-0.029	-0.025	29.589	-0.200	-0.200	0.000	0.000	0.000	0.000
102	A	299	ALA	0	0.018	0.005	28.386	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	300	ARG	1	0.784	0.873	30.410	-8.909	-8.909	0.000	0.000	0.000	0.000
104	A	301	ASP	-1	-0.833	-0.892	33.585	7.926	7.926	0.000	0.000	0.000	0.000
105	A	302	ILE	0	-0.018	-0.011	31.527	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	303	LEU	0	-0.017	-0.012	28.033	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	304	ARG	1	0.864	0.941	32.729	-8.031	-8.031	0.000	0.000	0.000	0.000
108	A	305	PRO	0	-0.041	-0.045	36.209	0.004	0.004	0.000	0.000	0.000	0.000
109	A	306	GLY	0	0.029	0.019	37.644	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	307	PHE	0	-0.056	-0.008	35.845	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	308	HIS	0	0.098	0.036	37.255	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	309	ASP	-1	-0.871	-0.927	39.005	7.389	7.389	0.000	0.000	0.000	0.000
113	A	310	ARG	1	0.934	0.962	42.257	-6.947	-6.947	0.000	0.000	0.000	0.000
114	A	311	PHE	0	0.006	0.012	38.900	-0.150	-0.150	0.000	0.000	0.000	0.000
115	A	312	LEU	0	0.053	0.014	41.459	-0.134	-0.134	0.000	0.000	0.000	0.000
116	A	313	SER	0	-0.046	-0.014	43.855	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	314	GLN	0	-0.056	-0.029	44.364	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	315	LEU	0	0.002	-0.006	41.705	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	316	SER	0	-0.119	-0.075	46.172	-0.123	-0.123	0.000	0.000	0.000	0.000
120	A	317	LYS	1	0.857	0.955	49.239	-6.489	-6.489	0.000	0.000	0.000	0.000
121	A	318	PRO	0	0.023	-0.022	51.628	0.031	0.031	0.000	0.000	0.000	0.000
122	A	319	GLY	0	0.023	0.010	53.942	0.003	0.003	0.000	0.000	0.000	0.000
123	A	320	ALA	0	0.027	0.036	48.391	0.041	0.041	0.000	0.000	0.000	0.000
124	A	321	ALA	0	-0.019	-0.022	48.241	0.094	0.094	0.000	0.000	0.000	0.000
125	A	322	LEU	0	0.040	0.012	49.217	0.058	0.058	0.000	0.000	0.000	0.000
126	A	323	TYR	0	-0.003	-0.010	47.266	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	324	LEU	0	0.016	0.012	43.930	0.055	0.055	0.000	0.000	0.000	0.000
128	A	325	GLN	0	-0.006	-0.022	46.339	0.109	0.109	0.000	0.000	0.000	0.000
129	A	326	SER	0	-0.083	-0.046	48.231	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	327	ILE	0	-0.016	0.006	43.981	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	328	GLY	0	0.032	0.014	45.469	0.025	0.025	0.000	0.000	0.000	0.000
132	A	329	GLU	-1	-0.954	-0.979	44.798	6.933	6.933	0.000	0.000	0.000	0.000
133	A	330	GLY	0	0.012	0.008	41.386	0.145	0.145	0.000	0.000	0.000	0.000
134	A	331	PHE	0	0.000	0.012	39.833	0.176	0.176	0.000	0.000	0.000	0.000
135	A	332	LYS	1	0.920	0.971	41.216	-6.774	-6.774	0.000	0.000	0.000	0.000
136	A	333	GLU	-1	-0.893	-0.961	40.474	7.306	7.306	0.000	0.000	0.000	0.000
137	A	334	ALA	0	0.026	0.020	36.928	0.201	0.201	0.000	0.000	0.000	0.000
138	A	335	VAL	0	-0.026	-0.016	37.019	0.231	0.231	0.000	0.000	0.000	0.000
139	A	336	GLN	0	-0.045	-0.025	38.463	0.022	0.022	0.000	0.000	0.000	0.000
140	A	337	TYR	0	-0.010	-0.027	36.834	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	338	VAL	0	0.027	0.017	31.995	0.230	0.230	0.000	0.000	0.000	0.000
142	A	339	LEU	0	0.015	0.020	32.753	0.277	0.277	0.000	0.000	0.000	0.000
143	A	340	PRO	0	-0.011	-0.009	33.137	0.209	0.209	0.000	0.000	0.000	0.000
144	A	341	ARG	1	0.800	0.885	29.249	-9.752	-9.752	0.000	0.000	0.000	0.000
145	A	342	LEU	0	0.032	0.018	28.761	0.307	0.307	0.000	0.000	0.000	0.000
146	A	343	LEU	0	-0.024	-0.010	28.954	0.218	0.218	0.000	0.000	0.000	0.000
147	A	344	LEU	0	0.012	0.017	26.947	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	345	ALA	0	0.025	0.023	24.729	0.332	0.332	0.000	0.000	0.000	0.000
149	A	346	PRO	0	-0.018	-0.013	23.948	0.488	0.488	0.000	0.000	0.000	0.000
150	A	347	VAL	0	-0.004	-0.001	24.398	0.173	0.173	0.000	0.000	0.000	0.000
151	A	348	TYR	0	-0.013	-0.032	20.571	0.187	0.187	0.000	0.000	0.000	0.000
152	A	349	HIS	1	0.905	0.959	19.692	-13.306	-13.306	0.000	0.000	0.000	0.000
153	A	350	CYS	0	0.016	0.011	19.734	0.293	0.293	0.000	0.000	0.000	0.000
154	A	351	LEU	0	-0.053	-0.027	19.708	0.145	0.145	0.000	0.000	0.000	0.000
155	A	352	HIS	0	-0.020	-0.010	12.079	0.140	0.140	0.000	0.000	0.000	0.000
156	A	353	TYR	0	0.047	0.025	15.428	0.768	0.768	0.000	0.000	0.000	0.000
157	A	354	PHE	0	0.033	0.011	16.594	0.323	0.323	0.000	0.000	0.000	0.000
158	A	355	GLU	-1	-0.828	-0.894	11.223	21.398	21.398	0.000	0.000	0.000	0.000
159	A	356	LEU	0	-0.013	-0.004	12.155	1.105	1.105	0.000	0.000	0.000	0.000
160	A	357	LEU	0	0.035	0.004	12.698	0.671	0.671	0.000	0.000	0.000	0.000
161	A	358	LYS	1	0.864	0.933	12.362	-19.851	-19.851	0.000	0.000	0.000	0.000
162	A	359	GLN	0	-0.060	-0.039	7.998	1.908	1.908	0.000	0.000	0.000	0.000
163	A	360	LEU	0	0.004	0.007	9.784	1.171	1.171	0.000	0.000	0.000	0.000
164	A	361	GLU	-1	-0.805	-0.897	11.937	16.440	16.440	0.000	0.000	0.000	0.000
165	A	362	GLU	-1	-1.009	-1.001	7.876	27.215	27.215	0.000	0.000	0.000	0.000
166	A	363	LYS	1	0.825	0.905	3.734	-42.155	-41.656	0.012	-0.235	-0.277	0.002
167	A	364	SER	0	-0.072	-0.049	9.654	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	365	GLU	-1	-0.946	-0.974	10.746	21.206	21.206	0.000	0.000	0.000	0.000
169	A	366	ASP	-1	-0.846	-0.924	14.494	12.444	12.444	0.000	0.000	0.000	0.000
170	A	367	GLN	0	-0.034	-0.028	18.073	0.350	0.350	0.000	0.000	0.000	0.000
171	A	368	GLU	-1	-0.900	-0.948	20.072	10.720	10.720	0.000	0.000	0.000	0.000
172	A	369	ASP	-1	-0.714	-0.813	16.589	15.483	15.483	0.000	0.000	0.000	0.000
173	A	370	LYS	1	0.810	0.884	14.332	-17.154	-17.154	0.000	0.000	0.000	0.000
174	A	371	GLU	-1	-0.884	-0.930	17.940	12.424	12.424	0.000	0.000	0.000	0.000
175	A	372	CYS	0	-0.027	-0.003	21.078	-0.339	-0.339	0.000	0.000	0.000	0.000
176	A	373	LEU	0	0.011	0.003	15.116	-0.144	-0.144	0.000	0.000	0.000	0.000
177	A	374	LYS	1	0.803	0.889	18.439	-14.152	-14.152	0.000	0.000	0.000	0.000
178	A	375	GLN	0	0.011	0.008	20.241	-0.324	-0.324	0.000	0.000	0.000	0.000
179	A	376	ALA	0	0.030	0.020	20.642	-0.348	-0.348	0.000	0.000	0.000	0.000
180	A	377	ILE	0	-0.047	-0.031	16.536	-0.200	-0.200	0.000	0.000	0.000	0.000
181	A	378	THR	0	-0.060	-0.044	20.908	-0.323	-0.323	0.000	0.000	0.000	0.000
182	A	379	ALA	0	-0.002	0.004	24.218	-0.295	-0.295	0.000	0.000	0.000	0.000
183	A	380	LEU	0	-0.006	0.004	21.656	-0.270	-0.270	0.000	0.000	0.000	0.000
184	A	381	LEU	0	-0.011	0.002	22.694	0.017	0.017	0.000	0.000	0.000	0.000
185	A	382	ASN	0	-0.008	-0.005	25.307	0.009	0.009	0.000	0.000	0.000	0.000
186	A	383	VAL	0	0.067	0.043	26.006	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	384	GLN	0	0.018	0.024	19.698	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	385	SER	0	-0.009	-0.012	24.597	-0.108	-0.108	0.000	0.000	0.000	0.000
189	A	386	GLY	0	-0.006	0.000	26.863	-0.211	-0.211	0.000	0.000	0.000	0.000
190	A	387	MET	0	-0.025	-0.033	24.683	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	388	GLU	-1	-0.919	-0.935	22.719	12.374	12.374	0.000	0.000	0.000	0.000
192	A	389	LYS	1	0.933	0.970	25.978	-9.022	-9.022	0.000	0.000	0.000	0.000
193	A	390	ILE	0	-0.083	-0.039	29.528	-0.232	-0.232	0.000	0.000	0.000	0.000
194	A	391	CYS	0	-0.015	-0.018	25.591	-0.123	-0.123	0.000	0.000	0.000	0.000
195	A	392	SER	0	-0.040	-0.014	26.743	0.040	0.040	0.000	0.000	0.000	0.000
196	A	393	LYS	1	0.900	0.953	27.914	-8.957	-8.957	0.000	0.000	0.000	0.000
197	A	394	SER	0	0.005	-0.004	30.566	0.249	0.249	0.000	0.000	0.000	0.000
198	A	395	LEU	0	0.038	0.013	31.288	0.198	0.198	0.000	0.000	0.000	0.000
199	A	396	ALA	0	0.048	0.034	29.628	0.134	0.134	0.000	0.000	0.000	0.000
200	A	397	LYS	1	1.006	1.004	25.108	-11.465	-11.465	0.000	0.000	0.000	0.000
201	A	398	ARG	1	0.794	0.856	26.989	-9.065	-9.065	0.000	0.000	0.000	0.000
202	A	399	ARG	1	0.897	0.950	28.872	-9.282	-9.282	0.000	0.000	0.000	0.000
203	A	400	LEU	0	0.029	0.012	24.380	0.148	0.148	0.000	0.000	0.000	0.000
204	A	401	SER	0	0.010	0.014	24.044	0.537	0.537	0.000	0.000	0.000	0.000
205	A	402	GLU	-1	-0.861	-0.896	25.132	10.127	10.127	0.000	0.000	0.000	0.000
206	A	403	SER	0	-0.063	-0.032	26.309	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	404	ALA	0	-0.014	0.020	21.019	0.620	0.620	0.000	0.000	0.000	0.000
208	A	418	ALA	0	0.020	-0.002	15.994	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	419	ILE	0	0.057	0.018	17.933	-0.288	-0.288	0.000	0.000	0.000	0.000
210	A	420	LYS	1	0.956	0.962	16.886	-18.718	-18.718	0.000	0.000	0.000	0.000
211	A	421	LYS	1	1.066	1.035	19.945	-15.728	-15.728	0.000	0.000	0.000	0.000
212	A	422	MET	0	0.017	0.027	23.596	-0.292	-0.292	0.000	0.000	0.000	0.000
213	A	423	ASN	0	-0.005	-0.011	24.657	-0.801	-0.801	0.000	0.000	0.000	0.000
214	A	424	GLU	-1	-0.982	-0.983	24.228	12.792	12.792	0.000	0.000	0.000	0.000
215	A	425	ILE	0	0.015	0.008	26.930	-0.378	-0.378	0.000	0.000	0.000	0.000
216	A	426	GLN	0	-0.005	-0.020	29.504	-0.240	-0.240	0.000	0.000	0.000	0.000
217	A	427	LYS	1	0.880	0.963	29.295	-11.173	-11.173	0.000	0.000	0.000	0.000
218	A	428	ASN	0	0.031	-0.006	31.694	-0.475	-0.475	0.000	0.000	0.000	0.000
219	A	429	ILE	0	-0.041	-0.014	33.515	-0.222	-0.222	0.000	0.000	0.000	0.000
220	A	430	ASP	-1	-0.875	-0.955	36.091	7.759	7.759	0.000	0.000	0.000	0.000
221	A	431	GLY	0	-0.028	-0.023	39.470	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	432	TRP	0	0.053	0.019	33.956	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	433	GLU	-1	-0.880	-0.929	39.065	7.294	7.294	0.000	0.000	0.000	0.000
224	A	434	GLY	0	-0.002	0.000	38.586	0.210	0.210	0.000	0.000	0.000	0.000
225	A	435	LYS	1	0.891	0.931	34.605	-9.084	-9.084	0.000	0.000	0.000	0.000
226	A	436	ASP	-1	-0.831	-0.908	31.056	9.738	9.738	0.000	0.000	0.000	0.000
227	A	437	ILE	0	0.027	0.009	28.497	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	438	GLY	0	0.035	0.008	27.357	0.136	0.136	0.000	0.000	0.000	0.000
229	A	439	GLN	0	-0.021	0.001	28.079	-0.133	-0.133	0.000	0.000	0.000	0.000
230	A	440	CYS	0	-0.100	-0.058	30.186	-0.409	-0.409	0.000	0.000	0.000	0.000
231	A	441	CYS	0	-0.072	0.002	28.397	-0.288	-0.288	0.000	0.000	0.000	0.000
232	A	442	ASN	0	-0.082	-0.066	24.140	0.303	0.303	0.000	0.000	0.000	0.000
233	A	443	GLU	-1	-0.950	-0.974	21.897	14.577	14.577	0.000	0.000	0.000	0.000
234	A	444	PHE	0	-0.067	-0.038	23.702	-0.525	-0.525	0.000	0.000	0.000	0.000
235	A	445	ILE	0	0.007	0.004	24.692	0.321	0.321	0.000	0.000	0.000	0.000
236	A	446	MET	0	-0.013	-0.005	27.150	0.120	0.120	0.000	0.000	0.000	0.000
237	A	447	GLU	-1	-0.820	-0.909	29.170	10.773	10.773	0.000	0.000	0.000	0.000
238	A	448	GLY	0	-0.005	0.011	31.277	0.078	0.078	0.000	0.000	0.000	0.000
239	A	449	THR	0	0.000	0.012	34.502	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	450	LEU	0	-0.027	0.002	38.231	-0.055	-0.055	0.000	0.000	0.000	0.000
241	A	451	THR	0	0.018	-0.002	41.125	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	452	ARG	1	0.895	0.950	44.820	-6.928	-6.928	0.000	0.000	0.000	0.000
243	A	453	VAL	0	0.058	0.033	46.320	-0.122	-0.122	0.000	0.000	0.000	0.000
244	A	454	GLY	0	0.060	0.040	49.694	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	455	ALA	0	-0.126	-0.069	47.823	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	456	LYS	1	0.905	0.937	49.835	-6.126	-6.126	0.000	0.000	0.000	0.000
247	A	457	HIS	0	0.025	0.015	46.188	0.077	0.077	0.000	0.000	0.000	0.000
248	A	458	GLU	-1	-0.910	-0.946	41.660	7.899	7.899	0.000	0.000	0.000	0.000
249	A	459	ARG	1	0.797	0.864	40.944	-7.237	-7.237	0.000	0.000	0.000	0.000
250	A	460	HIS	0	-0.003	-0.008	32.867	-0.247	-0.247	0.000	0.000	0.000	0.000
251	A	461	ILE	0	-0.047	-0.041	35.126	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	462	PHE	0	0.039	0.017	30.491	0.172	0.172	0.000	0.000	0.000	0.000
253	A	463	LEU	0	-0.036	-0.017	31.079	-0.286	-0.286	0.000	0.000	0.000	0.000
254	A	464	PHE	0	0.003	-0.004	26.752	0.481	0.481	0.000	0.000	0.000	0.000
255	A	465	ASP	-1	-0.719	-0.854	27.567	11.175	11.175	0.000	0.000	0.000	0.000
256	A	466	GLY	0	0.030	0.013	29.564	-0.312	-0.312	0.000	0.000	0.000	0.000
257	A	467	LEU	0	-0.038	-0.046	31.833	-0.389	-0.389	0.000	0.000	0.000	0.000
258	A	468	MET	0	0.036	0.039	32.817	0.301	0.301	0.000	0.000	0.000	0.000
259	A	469	ILE	0	-0.047	-0.029	32.593	-0.340	-0.340	0.000	0.000	0.000	0.000
260	A	470	CYS	0	0.005	0.018	36.188	0.061	0.061	0.000	0.000	0.000	0.000
261	A	471	CYS	0	0.003	-0.004	36.901	-0.144	-0.144	0.000	0.000	0.000	0.000
262	A	472	LYS	1	0.892	0.948	39.512	-7.183	-7.183	0.000	0.000	0.000	0.000
263	A	473	SER	0	0.049	0.026	39.457	0.091	0.091	0.000	0.000	0.000	0.000
264	A	474	ASN	0	-0.012	-0.025	40.523	-0.311	-0.311	0.000	0.000	0.000	0.000
265	A	475	HIS	0	-0.009	-0.016	36.562	-0.218	-0.218	0.000	0.000	0.000	0.000
266	A	476	GLY	0	0.022	0.014	40.429	-0.150	-0.150	0.000	0.000	0.000	0.000
267	A	477	GLN	0	-0.059	-0.014	42.494	-0.259	-0.259	0.000	0.000	0.000	0.000
268	A	478	PRO	0	0.008	0.000	44.594	0.130	0.130	0.000	0.000	0.000	0.000
269	A	479	ARG	1	0.800	0.893	40.384	-7.925	-7.925	0.000	0.000	0.000	0.000
270	A	480	LEU	0	0.006	0.007	46.421	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	481	PRO	0	0.047	0.012	46.286	0.168	0.168	0.000	0.000	0.000	0.000
272	A	482	GLY	0	-0.018	-0.008	44.562	-0.105	-0.105	0.000	0.000	0.000	0.000
273	A	483	ALA	0	-0.036	-0.010	44.199	0.071	0.071	0.000	0.000	0.000	0.000
274	A	484	SER	0	-0.001	-0.003	39.763	0.229	0.229	0.000	0.000	0.000	0.000
275	A	485	ASN	0	-0.006	-0.024	38.291	-0.237	-0.237	0.000	0.000	0.000	0.000
276	A	486	ALA	0	-0.013	0.025	36.251	0.118	0.118	0.000	0.000	0.000	0.000
277	A	487	GLU	-1	-0.758	-0.859	33.656	9.224	9.224	0.000	0.000	0.000	0.000
278	A	488	TYR	0	-0.003	-0.002	33.997	-0.291	-0.291	0.000	0.000	0.000	0.000
279	A	489	ARG	1	0.873	0.965	38.394	-7.424	-7.424	0.000	0.000	0.000	0.000
280	A	490	LEU	0	0.038	0.018	38.032	0.011	0.011	0.000	0.000	0.000	0.000
281	A	491	LYS	1	0.746	0.873	40.454	-7.395	-7.395	0.000	0.000	0.000	0.000
282	A	492	GLU	-1	-0.711	-0.825	41.409	7.013	7.013	0.000	0.000	0.000	0.000
283	A	493	LYS	1	0.841	0.940	35.908	-8.603	-8.603	0.000	0.000	0.000	0.000
284	A	494	PHE	0	0.032	0.016	38.589	-0.163	-0.163	0.000	0.000	0.000	0.000
285	A	495	PHE	0	0.042	0.008	36.535	0.299	0.299	0.000	0.000	0.000	0.000
286	A	496	MET	0	-0.032	0.003	34.193	-0.296	-0.296	0.000	0.000	0.000	0.000
287	A	497	ARG	1	0.932	0.958	33.768	-8.848	-8.848	0.000	0.000	0.000	0.000
288	A	498	LYS	1	0.829	0.916	38.134	-7.239	-7.239	0.000	0.000	0.000	0.000
289	A	499	VAL	0	0.033	0.017	40.216	0.160	0.160	0.000	0.000	0.000	0.000
290	A	500	GLN	0	0.030	0.020	36.790	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	501	ILE	0	0.027	0.022	42.023	0.029	0.029	0.000	0.000	0.000	0.000
292	A	502	ASN	0	-0.011	0.001	43.765	0.043	0.043	0.000	0.000	0.000	0.000
293	A	503	ASP	-1	-0.802	-0.888	45.115	6.323	6.323	0.000	0.000	0.000	0.000
294	A	504	LYS	1	0.861	0.934	47.661	-6.364	-6.364	0.000	0.000	0.000	0.000
295	A	505	ASP	-1	-0.838	-0.928	48.657	6.645	6.645	0.000	0.000	0.000	0.000
296	A	506	ASP	-1	-0.770	-0.884	51.118	5.925	5.925	0.000	0.000	0.000	0.000
297	A	507	THR	0	-0.034	-0.022	54.202	0.052	0.052	0.000	0.000	0.000	0.000
298	A	508	ASN	0	-0.122	-0.040	55.048	-0.130	-0.130	0.000	0.000	0.000	0.000
299	A	509	GLU	-1	-0.989	-1.019	53.204	6.014	6.014	0.000	0.000	0.000	0.000
300	A	510	TYR	0	-0.060	-0.038	49.327	0.141	0.141	0.000	0.000	0.000	0.000
301	A	511	LYS	1	0.957	0.976	48.745	-6.260	-6.260	0.000	0.000	0.000	0.000
302	A	512	HIS	0	-0.042	-0.030	43.388	0.229	0.229	0.000	0.000	0.000	0.000
303	A	513	ALA	0	0.055	0.024	44.055	0.159	0.159	0.000	0.000	0.000	0.000
304	A	514	PHE	0	-0.016	-0.008	39.397	0.023	0.023	0.000	0.000	0.000	0.000
305	A	515	GLU	-1	-0.839	-0.908	44.508	6.582	6.582	0.000	0.000	0.000	0.000
306	A	516	ILE	0	-0.016	0.002	39.860	0.114	0.114	0.000	0.000	0.000	0.000
307	A	517	ILE	0	0.032	-0.002	43.686	-0.161	-0.161	0.000	0.000	0.000	0.000
308	A	518	LEU	0	0.081	0.030	41.546	0.164	0.164	0.000	0.000	0.000	0.000
309	A	519	LYS	1	0.795	0.876	44.389	-6.931	-6.931	0.000	0.000	0.000	0.000
310	A	520	ASP	-1	-0.851	-0.910	46.197	6.621	6.621	0.000	0.000	0.000	0.000
311	A	521	GLU	-1	-0.911	-0.942	45.674	6.959	6.959	0.000	0.000	0.000	0.000
312	A	522	ASN	0	-0.070	-0.030	49.052	-0.120	-0.120	0.000	0.000	0.000	0.000
313	A	523	SER	0	-0.045	-0.035	47.753	0.106	0.106	0.000	0.000	0.000	0.000
314	A	524	VAL	0	-0.039	-0.020	45.105	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	525	ILE	0	0.046	0.031	45.893	0.145	0.145	0.000	0.000	0.000	0.000
316	A	526	PHE	0	-0.017	-0.013	42.276	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	527	SER	0	-0.004	0.001	44.467	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	528	ALA	0	0.011	-0.001	40.365	0.113	0.113	0.000	0.000	0.000	0.000
319	A	529	LYS	1	0.836	0.896	38.807	-8.434	-8.434	0.000	0.000	0.000	0.000
320	A	530	SER	0	0.020	0.008	39.761	-0.107	-0.107	0.000	0.000	0.000	0.000
321	A	531	ALA	0	0.064	0.021	41.515	0.070	0.070	0.000	0.000	0.000	0.000
322	A	532	GLU	-1	-0.808	-0.864	35.930	9.078	9.078	0.000	0.000	0.000	0.000
323	A	533	GLU	-1	-0.760	-0.862	36.577	8.638	8.638	0.000	0.000	0.000	0.000
324	A	534	LYS	1	0.847	0.925	37.074	-7.163	-7.163	0.000	0.000	0.000	0.000
325	A	535	ASN	0	-0.034	-0.027	36.517	-0.065	-0.065	0.000	0.000	0.000	0.000
326	A	536	ASN	0	-0.024	-0.025	31.870	0.393	0.393	0.000	0.000	0.000	0.000
327	A	537	TRP	0	0.045	0.015	33.379	0.257	0.257	0.000	0.000	0.000	0.000
328	A	538	MET	0	-0.005	0.011	35.489	0.037	0.037	0.000	0.000	0.000	0.000
329	A	539	ALA	0	-0.011	0.007	32.255	0.026	0.026	0.000	0.000	0.000	0.000
330	A	540	ALA	0	0.036	0.031	31.035	0.127	0.127	0.000	0.000	0.000	0.000
331	A	541	LEU	0	-0.040	-0.026	32.060	0.085	0.085	0.000	0.000	0.000	0.000
332	A	542	ILE	0	0.000	-0.006	35.175	-0.083	-0.083	0.000	0.000	0.000	0.000
333	A	543	SER	0	-0.025	-0.041	30.517	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	544	LEU	0	-0.059	-0.012	30.336	0.101	0.101	0.000	0.000	0.000	0.000
335	A	545	GLN	0	0.013	0.008	32.771	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	546	TYR	0	-0.025	-0.014	35.152	-0.170	-0.170	0.000	0.000	0.000	0.000
337	A	547	ARG	1	1.013	1.013	25.701	-11.435	-11.435	0.000	0.000	0.000	0.000
338	A	548	SER	0	-0.034	-0.026	30.690	0.298	0.298	0.000	0.000	0.000	0.000
339	A	549	THR	0	-0.040	-0.006	32.250	0.048	0.048	0.000	0.000	0.000	0.000
340	A	550	LEU	0	-0.011	0.008	27.636	0.196	0.196	0.000	0.000	0.000	0.000

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