FMO DATABASE

FMODB ID: J2349

Calculation Name: 3BXJ-A-Xray372

Preferred Name: Ras GTPase-activating protein SynGAP

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BXJ

Chain ID: A

ChEMBL ID: CHEMBL2176804

UniProt ID: Q9QUH6

Base Structure: X-ray

Registration Date: 2023-09-26

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5638814.538933
FMO2-HF: Nuclear repulsion	5493980.092737
FMO2-HF: Total energy	-144834.446196
FMO2-MP2: Total energy	-145248.069555

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:238:ASN)

Summations of interaction energy for fragment #1(A:238:ASN)

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.
-27.771	-25.137	21.304	-10.943	-13	-0.051

Interaction energy analysis for fragmet #1(A:238:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.058

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	240	ASP	-1	-0.834	-0.949	2.903	-8.201	-6.150	1.549	-1.344	-2.256	-0.002
4	A	241	ASN	0	-0.032	0.001	5.056	1.569	1.627	-0.001	-0.004	-0.053	0.000
5	A	242	SER	0	0.058	0.028	8.437	0.127	0.127	0.000	0.000	0.000	0.000
6	A	243	ARG	1	0.875	0.921	10.684	1.401	1.401	0.000	0.000	0.000	0.000
7	A	244	ARG	1	0.794	0.881	13.802	0.292	0.292	0.000	0.000	0.000	0.000
8	A	245	VAL	0	0.058	0.044	16.826	0.005	0.005	0.000	0.000	0.000	0.000
9	A	246	ASP	-1	-0.831	-0.923	19.928	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	247	ASN	0	-0.025	-0.022	23.137	0.005	0.005	0.000	0.000	0.000	0.000
11	A	248	VAL	0	0.045	0.017	26.896	0.015	0.015	0.000	0.000	0.000	0.000
12	A	249	LEU	0	-0.015	0.012	29.617	0.005	0.005	0.000	0.000	0.000	0.000
13	A	295	GLU	-1	-0.954	-0.993	30.088	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	296	HIS	0	-0.042	-0.028	23.001	0.001	0.001	0.000	0.000	0.000	0.000
15	A	297	PHE	0	0.041	0.030	23.953	0.002	0.002	0.000	0.000	0.000	0.000
16	A	298	GLU	-1	-0.950	-0.986	17.860	-0.635	-0.635	0.000	0.000	0.000	0.000
17	A	299	PHE	0	-0.023	0.006	18.433	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	300	ASN	0	-0.020	-0.006	14.188	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	343	PHE	0	-0.030	-0.030	20.158	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	344	THR	0	-0.042	-0.027	21.676	0.013	0.013	0.000	0.000	0.000	0.000
21	A	345	GLU	-1	-0.845	-0.917	22.146	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	346	GLN	0	-0.009	-0.007	24.185	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	347	TRP	0	-0.058	-0.034	24.426	0.012	0.012	0.000	0.000	0.000	0.000
24	A	348	TYR	0	0.004	0.017	28.604	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	387	LEU	0	-0.005	-0.012	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	388	LYS	1	0.939	0.981	25.310	0.178	0.178	0.000	0.000	0.000	0.000
27	A	389	ALA	0	0.000	0.017	21.312	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	390	ARG	1	0.940	0.969	16.349	0.372	0.372	0.000	0.000	0.000	0.000
29	A	391	TYR	0	0.021	0.010	11.917	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	392	GLN	0	-0.028	-0.013	12.787	0.160	0.160	0.000	0.000	0.000	0.000
31	A	393	THR	0	0.010	0.002	7.208	0.030	0.030	0.000	0.000	0.000	0.000
32	A	394	MET	0	-0.022	0.010	7.237	0.082	0.082	0.000	0.000	0.000	0.000
33	A	395	SER	0	0.053	0.038	1.911	-3.016	-2.225	2.419	-1.485	-1.726	-0.001
34	A	396	ILE	0	-0.047	-0.020	2.884	-0.460	1.390	0.244	-0.804	-1.291	0.001
35	A	397	LEU	0	0.017	0.012	1.798	-15.216	-19.294	15.442	-6.176	-5.189	-0.055
36	A	398	PRO	0	0.017	-0.013	2.265	-0.097	1.616	1.651	-1.094	-2.270	0.006
37	A	399	MET	0	0.027	0.011	4.216	-1.193	-1.129	0.001	-0.030	-0.036	0.000
38	A	400	GLU	-1	-0.918	-0.961	7.512	0.102	0.102	0.000	0.000	0.000	0.000
39	A	401	LEU	0	-0.028	-0.013	5.773	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	402	TYR	0	0.048	0.027	6.164	-0.664	-0.664	0.000	0.000	0.000	0.000
41	A	403	LYS	1	0.955	0.988	10.753	0.214	0.214	0.000	0.000	0.000	0.000
42	A	404	GLU	-1	-0.877	-0.954	13.500	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	405	PHE	0	-0.072	-0.034	12.469	0.031	0.031	0.000	0.000	0.000	0.000
44	A	406	ALA	0	0.067	0.031	14.238	0.012	0.012	0.000	0.000	0.000	0.000
45	A	407	GLU	-1	-0.919	-0.932	16.055	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	408	TYR	0	0.047	0.006	18.842	0.045	0.045	0.000	0.000	0.000	0.000
47	A	409	VAL	0	-0.010	-0.001	17.670	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	410	THR	0	-0.001	-0.022	19.280	0.019	0.019	0.000	0.000	0.000	0.000
49	A	411	ASN	0	-0.060	-0.042	21.753	0.030	0.030	0.000	0.000	0.000	0.000
50	A	412	HIS	0	-0.032	-0.028	23.981	0.014	0.014	0.000	0.000	0.000	0.000
51	A	413	TYR	0	0.086	0.053	23.729	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	414	ARG	1	0.862	0.959	25.099	0.220	0.220	0.000	0.000	0.000	0.000
53	A	415	MET	0	0.004	0.010	27.263	0.008	0.008	0.000	0.000	0.000	0.000
54	A	416	LEU	0	0.037	0.027	20.607	0.006	0.006	0.000	0.000	0.000	0.000
55	A	417	CYS	0	0.011	-0.009	25.122	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.049	-0.015	26.921	0.009	0.009	0.000	0.000	0.000	0.000
57	A	419	VAL	0	-0.052	-0.032	26.751	0.016	0.016	0.000	0.000	0.000	0.000
58	A	420	LEU	0	0.007	0.005	22.297	0.004	0.004	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.897	-0.965	26.760	-0.242	-0.242	0.000	0.000	0.000	0.000
60	A	422	PRO	0	-0.074	-0.040	29.573	0.005	0.005	0.000	0.000	0.000	0.000
61	A	423	ALA	0	-0.002	0.017	27.277	0.009	0.009	0.000	0.000	0.000	0.000
62	A	424	LEU	0	-0.012	0.013	23.426	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	425	ASN	0	0.040	0.023	26.259	0.005	0.005	0.000	0.000	0.000	0.000
64	A	426	VAL	0	0.015	-0.033	27.248	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	427	LYS	1	0.989	1.020	20.524	0.453	0.453	0.000	0.000	0.000	0.000
66	A	428	GLY	0	0.042	0.019	22.764	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	429	LYS	1	0.861	0.920	23.067	0.220	0.220	0.000	0.000	0.000	0.000
68	A	430	GLU	-1	-0.916	-0.958	24.001	-0.401	-0.401	0.000	0.000	0.000	0.000
69	A	431	GLU	-1	-0.843	-0.931	19.256	-0.602	-0.602	0.000	0.000	0.000	0.000
70	A	432	VAL	0	-0.036	-0.020	19.436	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	433	ALA	0	-0.024	-0.015	20.671	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	434	SER	0	0.021	0.002	20.016	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	435	ALA	0	0.051	0.035	16.066	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	436	LEU	0	-0.036	-0.022	17.721	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	437	VAL	0	0.013	0.033	19.838	0.013	0.013	0.000	0.000	0.000	0.000
76	A	438	HIS	1	0.848	0.928	17.246	0.636	0.636	0.000	0.000	0.000	0.000
77	A	439	ILE	0	0.004	-0.008	14.948	0.015	0.015	0.000	0.000	0.000	0.000
78	A	440	LEU	0	-0.066	-0.060	17.410	0.047	0.047	0.000	0.000	0.000	0.000
79	A	441	GLN	0	0.036	0.037	20.738	0.032	0.032	0.000	0.000	0.000	0.000
80	A	442	SER	0	-0.028	-0.011	16.611	0.010	0.010	0.000	0.000	0.000	0.000
81	A	443	THR	0	-0.102	-0.035	18.576	0.031	0.031	0.000	0.000	0.000	0.000
82	A	444	GLY	0	-0.010	0.006	19.669	0.032	0.032	0.000	0.000	0.000	0.000
83	A	445	LYS	1	0.882	0.938	22.930	0.242	0.242	0.000	0.000	0.000	0.000
84	A	446	ALA	0	0.016	0.029	23.843	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	447	LYS	1	0.997	0.972	25.831	0.194	0.194	0.000	0.000	0.000	0.000
86	A	448	ASP	-1	-0.908	-0.933	28.691	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	449	PHE	0	0.009	0.011	24.831	0.005	0.005	0.000	0.000	0.000	0.000
88	A	450	LEU	0	0.106	0.037	27.294	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	451	SER	0	-0.025	-0.005	30.032	0.015	0.015	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.851	-0.939	30.816	-0.190	-0.190	0.000	0.000	0.000	0.000
91	A	453	MET	0	-0.074	-0.040	28.171	0.003	0.003	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.088	0.052	31.586	0.004	0.004	0.000	0.000	0.000	0.000
93	A	455	MET	0	-0.037	-0.024	34.610	0.013	0.013	0.000	0.000	0.000	0.000
94	A	456	SER	0	-0.035	-0.007	33.858	0.008	0.008	0.000	0.000	0.000	0.000
95	A	457	GLU	-1	-0.870	-0.957	33.823	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	458	VAL	0	0.026	0.001	37.264	0.007	0.007	0.000	0.000	0.000	0.000
97	A	459	ASP	-1	-0.837	-0.924	39.500	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	460	ARG	1	0.815	0.912	32.752	0.196	0.196	0.000	0.000	0.000	0.000
99	A	461	PHE	0	-0.100	-0.022	37.877	0.002	0.002	0.000	0.000	0.000	0.000
100	A	462	MET	0	0.075	0.029	42.924	0.003	0.003	0.000	0.000	0.000	0.000
101	A	463	GLU	-1	-0.952	-0.970	45.195	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	464	ARG	1	0.890	0.930	43.341	0.123	0.123	0.000	0.000	0.000	0.000
103	A	465	GLU	-1	-0.947	-0.964	47.015	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	466	HIS	0	0.045	0.005	44.813	0.000	0.000	0.000	0.000	0.000	0.000
105	A	467	LEU	0	-0.023	-0.005	40.973	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	468	ILE	0	-0.015	0.009	39.752	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	469	PHE	0	0.062	0.018	37.450	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	470	ARG	1	0.893	0.965	36.209	0.176	0.176	0.000	0.000	0.000	0.000
109	A	471	GLH	0	-0.009	-0.053	32.300	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	472	ASN	0	-0.022	-0.012	31.702	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	473	THR	0	-0.005	0.004	31.225	0.008	0.008	0.000	0.000	0.000	0.000
112	A	474	LEU	0	0.019	0.025	24.673	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	475	ALA	0	0.046	0.005	27.841	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	476	THR	0	-0.012	-0.004	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	477	LYS	1	0.935	0.982	26.295	0.279	0.279	0.000	0.000	0.000	0.000
116	A	478	ALA	0	-0.001	0.006	25.554	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	479	ILE	0	0.003	-0.015	26.592	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	480	GLU	-1	-0.792	-0.836	28.367	-0.256	-0.256	0.000	0.000	0.000	0.000
119	A	481	GLU	-1	-0.881	-0.948	22.266	-0.450	-0.450	0.000	0.000	0.000	0.000
120	A	482	TYR	0	-0.017	-0.035	24.584	0.002	0.002	0.000	0.000	0.000	0.000
121	A	483	MET	0	-0.034	-0.001	26.246	0.014	0.014	0.000	0.000	0.000	0.000
122	A	484	ARG	1	0.897	0.958	25.215	0.327	0.327	0.000	0.000	0.000	0.000
123	A	485	LEU	0	-0.073	-0.023	20.973	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	486	ILE	0	0.014	-0.011	24.659	0.009	0.009	0.000	0.000	0.000	0.000
125	A	487	GLY	0	0.028	0.019	26.960	0.022	0.022	0.000	0.000	0.000	0.000
126	A	488	GLN	0	-0.044	-0.022	27.416	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	489	LYS	1	0.913	0.955	29.509	0.160	0.160	0.000	0.000	0.000	0.000
128	A	490	TYR	0	0.026	-0.014	31.375	0.006	0.006	0.000	0.000	0.000	0.000
129	A	491	LEU	0	0.035	0.025	32.008	0.009	0.009	0.000	0.000	0.000	0.000
130	A	492	LYS	1	0.915	0.955	31.701	0.174	0.174	0.000	0.000	0.000	0.000
131	A	493	ASP	-1	-0.964	-1.003	34.791	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	494	ALA	0	0.055	0.024	37.269	0.001	0.001	0.000	0.000	0.000	0.000
133	A	495	ILE	0	-0.007	-0.007	38.095	0.007	0.007	0.000	0.000	0.000	0.000
134	A	496	GLY	0	0.013	0.020	38.218	0.003	0.003	0.000	0.000	0.000	0.000
135	A	497	GLU	-1	-0.995	-1.010	38.911	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	498	PHE	0	0.015	0.001	42.054	0.003	0.003	0.000	0.000	0.000	0.000
137	A	499	ILE	0	0.018	0.017	39.004	0.003	0.003	0.000	0.000	0.000	0.000
138	A	500	ARG	1	0.959	0.970	36.633	0.118	0.118	0.000	0.000	0.000	0.000
139	A	501	ALA	0	0.009	0.006	42.187	0.003	0.003	0.000	0.000	0.000	0.000
140	A	502	LEU	0	-0.032	-0.023	44.590	0.004	0.004	0.000	0.000	0.000	0.000
141	A	503	TYR	0	-0.040	-0.028	38.117	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	504	GLU	-1	-0.991	-0.992	44.388	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	505	SER	0	-0.042	-0.008	46.691	0.006	0.006	0.000	0.000	0.000	0.000
144	A	506	GLU	-1	-0.960	-0.963	49.147	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	507	GLU	-1	-0.890	-0.955	50.071	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	508	ASN	0	-0.022	-0.009	51.004	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	509	CYS	0	0.043	0.012	51.301	0.002	0.002	0.000	0.000	0.000	0.000
148	A	510	GLU	-1	-0.846	-0.937	52.807	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	511	VAL	0	0.019	0.010	53.819	0.003	0.003	0.000	0.000	0.000	0.000
150	A	512	ASP	-1	-0.871	-0.946	54.935	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	513	PRO	0	0.007	-0.009	56.802	0.001	0.001	0.000	0.000	0.000	0.000
152	A	514	ILE	0	-0.044	-0.008	58.199	0.002	0.002	0.000	0.000	0.000	0.000
153	A	515	LYS	1	0.895	0.951	51.672	0.081	0.081	0.000	0.000	0.000	0.000
154	A	516	CYS	0	-0.066	0.000	57.638	0.000	0.000	0.000	0.000	0.000	0.000
155	A	517	THR	0	0.035	0.009	59.519	0.001	0.001	0.000	0.000	0.000	0.000
156	A	518	ALA	0	0.058	0.007	63.005	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	519	SER	0	-0.042	-0.023	65.601	0.000	0.000	0.000	0.000	0.000	0.000
158	A	520	SER	0	0.010	0.016	60.841	0.000	0.000	0.000	0.000	0.000	0.000
159	A	521	LEU	0	0.023	0.018	59.833	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	522	ALA	0	0.021	-0.002	60.554	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	523	GLU	-1	-0.921	-0.960	60.746	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	524	HIS	1	0.875	0.953	56.602	0.061	0.061	0.000	0.000	0.000	0.000
163	A	525	GLN	0	-0.014	-0.008	56.457	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	526	ALA	0	0.008	0.010	57.166	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	527	ASN	0	0.023	0.009	54.644	0.000	0.000	0.000	0.000	0.000	0.000
166	A	528	LEU	0	0.024	0.005	50.560	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	529	ARG	1	0.931	0.963	52.666	0.062	0.062	0.000	0.000	0.000	0.000
168	A	530	MET	0	-0.008	0.004	53.825	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	531	CYS	0	0.022	0.010	49.455	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	532	CYS	0	-0.087	-0.025	49.149	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	533	GLU	-1	-0.894	-0.955	49.515	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	534	LEU	0	-0.031	-0.006	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	535	ALA	0	-0.009	-0.013	45.331	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	536	LEU	0	-0.014	-0.005	45.707	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	537	CYS	0	-0.031	-0.014	47.168	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	538	LYS	1	0.922	0.966	43.800	0.091	0.091	0.000	0.000	0.000	0.000
177	A	539	VAL	0	0.045	0.034	41.662	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	540	VAL	0	0.071	0.078	43.088	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	541	ASN	0	-0.040	-0.025	45.470	0.002	0.002	0.000	0.000	0.000	0.000
180	A	542	SER	0	-0.050	-0.026	39.910	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	543	HIS	1	1.014	0.997	39.887	0.090	0.090	0.000	0.000	0.000	0.000
182	A	544	CYS	0	-0.104	-0.068	40.202	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	545	VAL	0	-0.007	0.008	37.081	0.002	0.002	0.000	0.000	0.000	0.000
184	A	546	PHE	0	0.003	0.010	35.817	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	547	PRO	0	0.026	0.017	31.058	0.007	0.007	0.000	0.000	0.000	0.000
186	A	548	ARG	1	1.023	0.995	32.428	0.125	0.125	0.000	0.000	0.000	0.000
187	A	549	GLU	-1	-0.901	-0.942	27.254	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	550	LEU	0	-0.025	-0.008	30.421	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	551	LYS	1	0.906	0.961	32.427	0.129	0.129	0.000	0.000	0.000	0.000
190	A	552	GLU	-1	-0.896	-0.953	31.917	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	553	VAL	0	-0.028	-0.004	30.680	0.003	0.003	0.000	0.000	0.000	0.000
192	A	554	PHE	0	-0.021	-0.008	33.657	0.003	0.003	0.000	0.000	0.000	0.000
193	A	555	ALA	0	0.024	0.019	37.085	0.006	0.006	0.000	0.000	0.000	0.000
194	A	556	SER	0	-0.060	-0.025	34.943	0.009	0.009	0.000	0.000	0.000	0.000
195	A	557	TRP	0	0.012	-0.033	33.355	0.005	0.005	0.000	0.000	0.000	0.000
196	A	558	ARG	1	0.860	0.935	38.701	0.115	0.115	0.000	0.000	0.000	0.000
197	A	559	LEU	0	0.025	0.013	40.236	0.004	0.004	0.000	0.000	0.000	0.000
198	A	560	ARG	1	0.902	0.960	34.559	0.159	0.159	0.000	0.000	0.000	0.000
199	A	561	CYS	0	-0.077	-0.047	41.048	0.001	0.001	0.000	0.000	0.000	0.000
200	A	562	ALA	0	0.022	0.011	43.474	0.004	0.004	0.000	0.000	0.000	0.000
201	A	563	GLU	-1	-0.961	-0.973	42.398	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	564	ARG	1	0.759	0.882	39.417	0.129	0.129	0.000	0.000	0.000	0.000
203	A	565	GLY	0	-0.021	-0.003	46.464	0.002	0.002	0.000	0.000	0.000	0.000
204	A	566	ARG	1	0.915	0.955	46.418	0.099	0.099	0.000	0.000	0.000	0.000
205	A	567	GLU	-1	-0.825	-0.928	45.788	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	568	ASP	-1	-0.897	-0.949	46.079	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	569	ILE	0	-0.054	-0.035	41.960	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	570	ALA	0	0.034	0.017	41.803	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	571	ASP	-1	-0.818	-0.908	41.780	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	572	ARG	1	0.933	0.977	42.927	0.108	0.108	0.000	0.000	0.000	0.000
211	A	573	LEU	0	-0.005	0.005	36.874	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	574	ILE	0	0.034	0.042	38.288	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	575	SER	0	-0.027	0.003	38.803	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	576	ALA	0	-0.020	-0.015	38.383	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	577	SER	0	-0.091	-0.079	34.355	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	578	LEU	0	0.052	0.010	35.256	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	579	PHE	0	0.029	0.012	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	580	LEU	0	0.047	0.008	38.123	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	581	ARG	1	0.768	0.865	33.263	0.191	0.191	0.000	0.000	0.000	0.000
220	A	582	PHE	0	-0.016	-0.006	30.480	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	583	LEU	0	0.031	0.009	34.393	0.000	0.000	0.000	0.000	0.000	0.000
222	A	584	CYS	0	-0.038	-0.002	37.416	0.004	0.004	0.000	0.000	0.000	0.000
223	A	585	PRO	0	-0.006	0.000	34.662	0.003	0.003	0.000	0.000	0.000	0.000
224	A	586	ALA	0	0.013	0.018	34.361	0.002	0.002	0.000	0.000	0.000	0.000
225	A	587	ILE	0	-0.019	-0.013	35.704	0.005	0.005	0.000	0.000	0.000	0.000
226	A	588	MET	0	-0.003	-0.009	38.582	0.007	0.007	0.000	0.000	0.000	0.000
227	A	589	SER	0	-0.054	-0.026	34.826	0.003	0.003	0.000	0.000	0.000	0.000
228	A	590	PRO	0	0.050	0.023	34.540	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	591	SER	0	0.005	0.003	33.374	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	592	LEU	0	-0.039	-0.009	30.461	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	593	PHE	0	-0.018	-0.024	29.760	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	594	GLY	0	0.040	0.033	29.752	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	595	LEU	0	-0.089	-0.041	30.380	0.009	0.009	0.000	0.000	0.000	0.000
234	A	596	MET	0	-0.041	-0.010	34.032	0.012	0.012	0.000	0.000	0.000	0.000
235	A	597	GLN	0	0.025	0.016	30.877	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	598	GLU	-1	-0.932	-0.969	33.131	-0.127	-0.127	0.000	0.000	0.000	0.000
237	A	599	TYR	0	-0.019	-0.023	33.784	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	600	PRO	0	-0.019	0.020	37.740	0.005	0.005	0.000	0.000	0.000	0.000
239	A	601	ASP	-1	-0.770	-0.869	41.298	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	602	GLU	-1	-0.956	-0.998	44.309	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	603	GLN	0	-0.001	-0.006	46.051	0.000	0.000	0.000	0.000	0.000	0.000
242	A	604	THR	0	0.057	0.004	43.902	0.000	0.000	0.000	0.000	0.000	0.000
243	A	605	SER	0	-0.021	-0.017	42.139	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	606	ARG	1	0.848	0.936	44.003	0.084	0.084	0.000	0.000	0.000	0.000
245	A	607	THR	0	0.016	-0.012	47.101	0.000	0.000	0.000	0.000	0.000	0.000
246	A	608	LEU	0	0.009	0.018	41.188	0.000	0.000	0.000	0.000	0.000	0.000
247	A	609	THR	0	-0.055	-0.024	43.736	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	610	LEU	0	-0.072	-0.034	44.689	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	611	ILE	0	0.042	0.024	45.414	0.000	0.000	0.000	0.000	0.000	0.000
250	A	612	ALA	0	0.019	0.004	42.204	0.000	0.000	0.000	0.000	0.000	0.000
251	A	613	LYS	1	0.933	0.975	44.154	0.110	0.110	0.000	0.000	0.000	0.000
252	A	614	VAL	0	0.047	0.018	46.424	0.000	0.000	0.000	0.000	0.000	0.000
253	A	615	ILE	0	0.014	0.018	43.923	0.001	0.001	0.000	0.000	0.000	0.000
254	A	616	GLN	0	0.004	0.002	41.364	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	617	ASN	0	-0.060	-0.043	44.789	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	618	LEU	0	0.023	0.021	48.019	0.002	0.002	0.000	0.000	0.000	0.000
257	A	619	ALA	0	0.016	0.006	43.675	0.001	0.001	0.000	0.000	0.000	0.000
258	A	620	ASN	0	-0.093	-0.057	44.631	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	621	PHE	0	-0.035	-0.009	47.015	0.003	0.003	0.000	0.000	0.000	0.000
260	A	622	SER	0	-0.061	-0.026	49.949	0.002	0.002	0.000	0.000	0.000	0.000
261	A	623	LYS	1	0.955	0.982	51.970	0.068	0.068	0.000	0.000	0.000	0.000
262	A	624	PHE	0	0.021	0.002	50.897	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	625	THR	0	-0.062	-0.039	55.201	0.002	0.002	0.000	0.000	0.000	0.000
264	A	626	SER	0	0.036	-0.007	56.983	0.002	0.002	0.000	0.000	0.000	0.000
265	A	627	LYS	1	0.951	0.984	52.969	0.085	0.085	0.000	0.000	0.000	0.000
266	A	628	GLU	-1	-0.930	-0.961	51.186	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	629	ASP	-1	-0.900	-0.957	54.811	-0.064	-0.064	0.000	0.000	0.000	0.000
268	A	630	PHE	0	-0.022	-0.002	52.860	0.001	0.001	0.000	0.000	0.000	0.000
269	A	631	LEU	0	0.006	-0.006	51.229	0.000	0.000	0.000	0.000	0.000	0.000
270	A	632	GLY	0	0.030	0.029	55.640	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	633	PHE	0	-0.025	-0.013	56.119	0.001	0.001	0.000	0.000	0.000	0.000
272	A	634	MET	0	-0.017	-0.004	52.917	0.002	0.002	0.000	0.000	0.000	0.000
273	A	635	ASN	0	0.035	0.006	55.992	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	636	GLU	-1	-0.884	-0.924	57.454	-0.062	-0.062	0.000	0.000	0.000	0.000
275	A	637	PHE	0	0.044	-0.007	51.014	0.000	0.000	0.000	0.000	0.000	0.000
276	A	638	LEU	0	-0.024	-0.004	51.526	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	639	GLU	-1	-0.967	-1.001	54.741	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	640	LEU	0	-0.074	-0.034	57.302	0.001	0.001	0.000	0.000	0.000	0.000
279	A	641	GLU	-1	-0.854	-0.938	52.149	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	642	TRP	0	-0.031	0.008	51.876	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	643	GLY	0	0.012	0.006	51.812	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	644	SER	0	0.014	0.001	51.097	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	645	MET	0	0.044	0.043	44.414	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	646	GLN	0	-0.011	-0.026	47.329	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	647	GLN	0	-0.027	-0.025	47.926	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	648	PHE	0	0.014	0.026	40.588	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	649	LEU	0	0.017	-0.007	42.170	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	650	TYR	0	0.033	0.062	43.038	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	651	GLU	-1	-0.916	-0.957	44.095	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	652	ILE	0	-0.143	-0.058	38.912	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	653	SER	0	-0.091	-0.110	38.830	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	654	ASN	0	0.032	-0.001	40.703	0.000	0.000	0.000	0.000	0.000	0.000
293	A	655	LEU	0	-0.044	0.013	36.227	0.004	0.004	0.000	0.000	0.000	0.000
294	A	656	ASP	-1	-0.846	-0.918	40.094	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	657	THR	0	-0.052	-0.037	35.132	0.005	0.005	0.000	0.000	0.000	0.000
296	A	658	LEU	0	-0.008	-0.001	37.632	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	659	THR	0	-0.029	-0.021	36.107	0.001	0.001	0.000	0.000	0.000	0.000
298	A	660	ASN	0	-0.035	-0.018	32.356	0.000	0.000	0.000	0.000	0.000	0.000
299	A	661	SER	0	0.016	0.008	30.180	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	662	SER	0	-0.004	0.006	27.967	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	663	SER	0	0.003	0.002	26.432	0.001	0.001	0.000	0.000	0.000	0.000
302	A	664	PHE	0	-0.034	-0.020	23.523	0.001	0.001	0.000	0.000	0.000	0.000
303	A	665	GLU	-1	-0.829	-0.909	22.098	-0.316	-0.316	0.000	0.000	0.000	0.000
304	A	666	GLY	0	-0.032	-0.026	22.184	0.006	0.006	0.000	0.000	0.000	0.000
305	A	667	TYR	0	-0.046	-0.005	11.586	0.037	0.037	0.000	0.000	0.000	0.000
306	A	668	ILE	0	0.054	0.029	15.108	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	669	ASP	-1	-0.834	-0.915	10.227	-1.591	-1.591	0.000	0.000	0.000	0.000
308	A	670	LEU	0	0.046	0.023	11.725	-0.142	-0.142	0.000	0.000	0.000	0.000
309	A	671	GLY	0	0.049	0.015	7.877	-0.057	-0.057	0.000	0.000	0.000	0.000
310	A	672	ARG	1	0.905	0.971	8.578	0.778	0.778	0.000	0.000	0.000	0.000
311	A	673	GLU	-1	-0.843	-0.934	9.490	-0.951	-0.951	0.000	0.000	0.000	0.000
312	A	674	LEU	0	-0.012	-0.004	10.298	0.058	0.058	0.000	0.000	0.000	0.000
313	A	675	SER	0	-0.028	-0.012	6.912	0.006	0.006	0.000	0.000	0.000	0.000
314	A	676	THR	0	0.018	0.002	9.026	0.155	0.155	0.000	0.000	0.000	0.000
315	A	677	LEU	0	-0.012	-0.021	12.159	0.161	0.161	0.000	0.000	0.000	0.000
316	A	678	HIS	0	-0.015	-0.015	10.853	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	679	ALA	0	0.017	0.024	11.420	0.151	0.151	0.000	0.000	0.000	0.000
318	A	680	LEU	0	0.017	0.013	13.116	0.157	0.157	0.000	0.000	0.000	0.000
319	A	681	LEU	0	-0.028	-0.028	16.262	0.111	0.111	0.000	0.000	0.000	0.000
320	A	682	TRP	0	-0.045	-0.017	14.491	0.091	0.091	0.000	0.000	0.000	0.000
321	A	683	GLU	-1	-0.948	-0.969	16.572	-0.448	-0.448	0.000	0.000	0.000	0.000
322	A	684	VAL	0	-0.037	-0.029	18.579	0.072	0.072	0.000	0.000	0.000	0.000
323	A	685	LEU	0	-0.022	-0.008	19.439	0.054	0.054	0.000	0.000	0.000	0.000
324	A	686	PRO	0	-0.043	-0.024	21.107	0.036	0.036	0.000	0.000	0.000	0.000
325	A	687	GLN	0	-0.011	0.002	23.795	0.053	0.053	0.000	0.000	0.000	0.000
326	A	688	LEU	0	-0.041	0.001	24.515	0.017	0.017	0.000	0.000	0.000	0.000
327	A	689	SER	0	0.040	0.025	27.724	0.004	0.004	0.000	0.000	0.000	0.000
328	A	690	LYS	1	1.004	0.983	29.413	0.117	0.117	0.000	0.000	0.000	0.000
329	A	691	GLU	-1	-0.895	-0.949	30.771	-0.145	-0.145	0.000	0.000	0.000	0.000
330	A	692	ALA	0	0.000	-0.008	28.241	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	693	LEU	0	0.008	-0.010	24.151	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	694	LEU	0	-0.014	-0.004	26.547	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	695	LYS	1	0.904	0.957	29.065	0.179	0.179	0.000	0.000	0.000	0.000
334	A	696	LEU	0	-0.039	-0.002	22.959	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	697	GLY	0	0.048	0.016	23.928	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	698	PRO	0	-0.023	-0.015	21.482	0.003	0.003	0.000	0.000	0.000	0.000
337	A	699	LEU	0	0.029	0.022	17.808	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	700	PRO	0	0.053	0.015	18.489	-0.055	-0.055	0.000	0.000	0.000	0.000
339	A	701	ARG	1	0.979	0.980	18.547	0.206	0.206	0.000	0.000	0.000	0.000
340	A	702	LEU	0	-0.007	0.011	16.097	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	703	LEU	0	0.008	0.000	14.194	-0.097	-0.097	0.000	0.000	0.000	0.000
342	A	704	SER	0	0.014	0.010	13.798	-0.077	-0.077	0.000	0.000	0.000	0.000
343	A	705	ASP	-1	-0.928	-0.962	13.272	-0.304	-0.304	0.000	0.000	0.000	0.000
344	A	706	ILE	0	-0.007	0.002	8.635	-0.041	-0.041	0.000	0.000	0.000	0.000
345	A	707	SER	0	0.021	-0.012	9.320	-0.246	-0.246	0.000	0.000	0.000	0.000
346	A	708	THR	0	-0.048	-0.008	10.811	0.108	0.108	0.000	0.000	0.000	0.000
347	A	709	ALA	0	0.008	-0.003	7.188	0.201	0.201	0.000	0.000	0.000	0.000
348	A	710	LEU	0	-0.028	-0.005	5.716	0.187	0.187	0.000	0.000	0.000	0.000
349	A	711	ARG	1	0.907	0.960	6.978	0.183	0.183	0.000	0.000	0.000	0.000
350	A	712	ASN	0	-0.107	-0.044	9.053	0.280	0.280	0.000	0.000	0.000	0.000
351	A	713	PRO	0	0.015	0.021	4.701	-0.616	-0.431	-0.001	-0.006	-0.179	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:238:ASN)