FMO DATABASE

FMODB ID: 37QKL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5640960.289416
FMO2-HF: Nuclear repulsion	5496122.806475
FMO2-HF: Total energy	-144837.482941
FMO2-MP2: Total energy	-145251.05513

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.
-30.959	-26.431	19.357	-10.895	-12.991	-0.042

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 : -0.029 / q_NPA : -0.027

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	-0.826	-0.950	2.885	-8.383	-5.145	1.321	-1.970	-2.589	0.004
4	A	241	ASN	0	-0.040	0.006	5.198	1.497	1.544	-0.001	-0.003	-0.043	0.000
5	A	242	SER	0	0.067	0.035	8.576	0.214	0.214	0.000	0.000	0.000	0.000
6	A	243	ARG	1	0.874	0.925	10.819	1.633	1.633	0.000	0.000	0.000	0.000
7	A	244	ARG	1	0.797	0.879	13.931	0.435	0.435	0.000	0.000	0.000	0.000
8	A	245	VAL	0	0.035	0.031	16.950	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	246	ASP	-1	-0.823	-0.918	20.047	-0.320	-0.320	0.000	0.000	0.000	0.000
10	A	247	ASN	0	-0.029	-0.025	23.257	0.007	0.007	0.000	0.000	0.000	0.000
11	A	248	VAL	0	0.042	0.016	27.014	0.018	0.018	0.000	0.000	0.000	0.000
12	A	249	LEU	0	-0.054	-0.025	29.740	0.012	0.012	0.000	0.000	0.000	0.000
13	A	295	GLU	-1	-0.899	-0.950	30.236	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	296	HIS	0	-0.048	-0.027	23.455	0.004	0.004	0.000	0.000	0.000	0.000
15	A	297	PHE	0	0.047	0.034	24.152	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	298	GLU	-1	-0.907	-0.963	17.464	-0.809	-0.809	0.000	0.000	0.000	0.000
17	A	299	PHE	0	-0.032	0.000	18.621	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	300	ASN	0	-0.047	-0.022	14.440	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	343	PHE	0	-0.025	-0.013	20.313	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	344	THR	0	-0.013	-0.011	21.747	0.015	0.015	0.000	0.000	0.000	0.000
21	A	345	GLU	-1	-0.843	-0.920	22.272	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	346	GLN	0	0.019	0.010	24.270	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	347	TRP	0	-0.056	-0.033	24.501	0.014	0.014	0.000	0.000	0.000	0.000
24	A	348	TYR	0	0.008	0.021	28.161	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	387	LEU	0	-0.011	-0.012	24.849	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	388	LYS	1	0.888	0.948	25.544	0.189	0.189	0.000	0.000	0.000	0.000
27	A	389	ALA	0	0.008	0.021	21.465	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	390	ARG	1	0.879	0.910	16.909	0.431	0.431	0.000	0.000	0.000	0.000
29	A	391	TYR	0	0.010	-0.003	11.673	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	392	GLN	0	-0.011	0.019	12.884	0.144	0.144	0.000	0.000	0.000	0.000
31	A	393	THR	0	0.027	0.007	6.943	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	394	MET	0	-0.017	0.012	7.304	0.104	0.104	0.000	0.000	0.000	0.000
33	A	395	SER	0	0.049	0.033	2.159	-4.325	-3.196	1.615	-1.115	-1.629	-0.003
34	A	396	ILE	0	-0.065	-0.033	2.910	-0.276	1.411	0.184	-0.728	-1.144	0.001
35	A	397	LEU	0	0.030	0.026	1.796	-15.078	-18.883	14.896	-5.987	-5.105	-0.053
36	A	398	PRO	0	0.025	-0.011	2.325	-2.720	-0.769	1.342	-1.053	-2.240	0.009
37	A	399	MET	0	0.023	0.006	4.204	-0.821	-0.751	0.001	-0.028	-0.043	0.000
38	A	400	GLU	-1	-0.922	-0.959	7.506	0.614	0.614	0.000	0.000	0.000	0.000
39	A	401	LEU	0	-0.024	-0.012	5.841	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	402	TYR	0	0.042	0.020	6.198	-0.627	-0.627	0.000	0.000	0.000	0.000
41	A	403	LYS	1	0.858	0.935	10.747	0.138	0.138	0.000	0.000	0.000	0.000
42	A	404	GLU	-1	-0.807	-0.913	13.493	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	405	PHE	0	-0.060	-0.029	12.326	0.025	0.025	0.000	0.000	0.000	0.000
44	A	406	ALA	0	0.077	0.038	14.190	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	407	GLU	-1	-0.898	-0.903	16.053	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	408	TYR	0	0.050	0.007	18.845	0.029	0.029	0.000	0.000	0.000	0.000
47	A	409	VAL	0	-0.010	-0.005	17.909	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	410	THR	0	-0.010	-0.020	19.275	0.003	0.003	0.000	0.000	0.000	0.000
49	A	411	ASN	0	-0.051	-0.057	21.753	0.026	0.026	0.000	0.000	0.000	0.000
50	A	412	HIS	0	-0.054	-0.039	23.978	0.016	0.016	0.000	0.000	0.000	0.000
51	A	413	TYR	0	0.082	0.045	23.852	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	414	ARG	1	0.849	0.939	25.145	0.263	0.263	0.000	0.000	0.000	0.000
53	A	415	MET	0	0.006	0.010	27.374	0.010	0.010	0.000	0.000	0.000	0.000
54	A	416	LEU	0	0.052	0.033	20.709	0.009	0.009	0.000	0.000	0.000	0.000
55	A	417	CYS	0	-0.012	-0.021	25.178	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.053	-0.020	26.977	0.011	0.011	0.000	0.000	0.000	0.000
57	A	419	VAL	0	-0.051	-0.031	26.827	0.018	0.018	0.000	0.000	0.000	0.000
58	A	420	LEU	0	0.019	0.009	22.389	0.006	0.006	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.804	-0.895	26.824	-0.279	-0.279	0.000	0.000	0.000	0.000
60	A	422	PRO	0	-0.064	-0.043	29.635	0.003	0.003	0.000	0.000	0.000	0.000
61	A	423	ALA	0	0.006	0.020	27.390	0.010	0.010	0.000	0.000	0.000	0.000
62	A	424	LEU	0	-0.026	0.009	23.459	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	425	ASN	0	0.052	0.023	25.988	0.000	0.000	0.000	0.000	0.000	0.000
64	A	426	VAL	0	0.050	-0.014	27.312	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	427	LYS	1	0.862	0.944	19.816	0.536	0.536	0.000	0.000	0.000	0.000
66	A	428	GLY	0	0.037	0.015	22.829	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	429	LYS	1	0.809	0.886	23.129	0.237	0.237	0.000	0.000	0.000	0.000
68	A	430	GLU	-1	-0.833	-0.907	24.026	-0.430	-0.430	0.000	0.000	0.000	0.000
69	A	431	GLU	-1	-0.768	-0.874	19.279	-0.651	-0.651	0.000	0.000	0.000	0.000
70	A	432	VAL	0	-0.032	-0.022	19.490	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	433	ALA	0	-0.015	-0.008	20.723	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	434	SER	0	-0.043	-0.031	20.163	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	435	ALA	0	0.015	0.006	16.134	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	436	LEU	0	-0.028	-0.018	17.760	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	437	VAL	0	0.015	0.034	19.881	0.003	0.003	0.000	0.000	0.000	0.000
76	A	438	HIS	1	0.833	0.911	17.197	0.853	0.853	0.000	0.000	0.000	0.000
77	A	439	ILE	0	-0.006	-0.008	14.587	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	440	LEU	0	-0.060	-0.062	17.417	0.041	0.041	0.000	0.000	0.000	0.000
79	A	441	GLN	0	0.050	0.024	20.743	0.055	0.055	0.000	0.000	0.000	0.000
80	A	442	SER	0	-0.030	-0.017	16.716	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	443	THR	0	-0.117	-0.040	18.611	0.017	0.017	0.000	0.000	0.000	0.000
82	A	444	GLY	0	-0.001	0.013	19.672	0.050	0.050	0.000	0.000	0.000	0.000
83	A	445	LYS	1	0.809	0.892	22.938	0.330	0.330	0.000	0.000	0.000	0.000
84	A	446	ALA	0	0.015	0.023	23.877	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	447	LYS	1	1.020	0.983	25.838	0.260	0.260	0.000	0.000	0.000	0.000
86	A	448	ASP	-1	-0.860	-0.878	28.651	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	449	PHE	0	0.001	0.011	24.799	0.013	0.013	0.000	0.000	0.000	0.000
88	A	450	LEU	0	0.114	0.045	27.129	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	451	SER	0	-0.014	-0.014	30.069	0.021	0.021	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.803	-0.886	30.865	-0.231	-0.231	0.000	0.000	0.000	0.000
91	A	453	MET	0	-0.066	-0.020	28.236	0.012	0.012	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.063	0.039	31.631	0.007	0.007	0.000	0.000	0.000	0.000
93	A	455	MET	0	-0.025	-0.016	34.653	0.016	0.016	0.000	0.000	0.000	0.000
94	A	456	SER	0	-0.027	-0.021	33.828	0.012	0.012	0.000	0.000	0.000	0.000
95	A	457	GLU	-1	-0.818	-0.888	34.614	-0.209	-0.209	0.000	0.000	0.000	0.000
96	A	458	VAL	0	0.043	0.016	37.314	0.009	0.009	0.000	0.000	0.000	0.000
97	A	459	ASP	-1	-0.815	-0.881	39.561	-0.151	-0.151	0.000	0.000	0.000	0.000
98	A	460	ARG	1	0.794	0.890	32.915	0.220	0.220	0.000	0.000	0.000	0.000
99	A	461	PHE	0	-0.099	-0.034	37.931	0.005	0.005	0.000	0.000	0.000	0.000
100	A	462	MET	0	0.041	0.029	42.977	0.002	0.002	0.000	0.000	0.000	0.000
101	A	463	GLU	-1	-0.835	-0.900	45.357	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	464	ARG	1	0.833	0.881	43.643	0.139	0.139	0.000	0.000	0.000	0.000
103	A	465	GLU	-1	-0.886	-0.940	46.230	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	466	HIS	0	0.012	-0.001	44.687	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	467	LEU	0	-0.031	-0.002	41.086	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	468	ILE	0	-0.002	0.019	39.880	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	469	PHE	0	0.051	0.009	37.519	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	470	ARG	1	0.844	0.921	35.276	0.207	0.207	0.000	0.000	0.000	0.000
109	A	471	GLH	0	-0.048	-0.067	32.347	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	472	ASN	0	0.008	0.011	31.756	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	473	THR	0	-0.067	-0.045	31.197	0.016	0.016	0.000	0.000	0.000	0.000
112	A	474	LEU	0	0.024	0.024	24.753	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	475	ALA	0	0.023	-0.002	27.890	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	476	THR	0	0.053	0.020	29.799	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	477	LYS	1	0.828	0.937	26.307	0.344	0.344	0.000	0.000	0.000	0.000
116	A	478	ALA	0	0.002	0.006	25.606	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	479	ILE	0	0.012	-0.014	26.635	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	480	GLU	-1	-0.760	-0.854	28.504	-0.324	-0.324	0.000	0.000	0.000	0.000
119	A	481	GLU	-1	-0.813	-0.920	21.778	-0.632	-0.632	0.000	0.000	0.000	0.000
120	A	482	TYR	0	-0.045	-0.034	24.762	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	483	MET	0	-0.037	0.003	26.274	0.008	0.008	0.000	0.000	0.000	0.000
122	A	484	ARG	1	0.873	0.941	25.381	0.438	0.438	0.000	0.000	0.000	0.000
123	A	485	LEU	0	-0.075	-0.023	20.988	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	486	ILE	0	0.012	-0.004	24.677	0.000	0.000	0.000	0.000	0.000	0.000
125	A	487	GLY	0	0.025	0.022	26.972	0.027	0.027	0.000	0.000	0.000	0.000
126	A	488	GLN	0	-0.056	-0.033	27.433	0.006	0.006	0.000	0.000	0.000	0.000
127	A	489	LYS	1	0.834	0.891	29.524	0.279	0.279	0.000	0.000	0.000	0.000
128	A	490	TYR	0	-0.003	-0.014	31.390	0.011	0.011	0.000	0.000	0.000	0.000
129	A	491	LEU	0	0.029	0.026	32.194	0.015	0.015	0.000	0.000	0.000	0.000
130	A	492	LYS	1	0.883	0.935	31.826	0.306	0.306	0.000	0.000	0.000	0.000
131	A	493	ASP	-1	-0.885	-0.934	34.807	-0.234	-0.234	0.000	0.000	0.000	0.000
132	A	494	ALA	0	0.052	0.020	37.284	0.001	0.001	0.000	0.000	0.000	0.000
133	A	495	ILE	0	-0.024	-0.009	37.675	0.012	0.012	0.000	0.000	0.000	0.000
134	A	496	GLY	0	0.023	0.022	38.232	0.005	0.005	0.000	0.000	0.000	0.000
135	A	497	GLU	-1	-0.934	-0.969	38.917	-0.167	-0.167	0.000	0.000	0.000	0.000
136	A	498	PHE	0	0.033	0.008	42.071	0.005	0.005	0.000	0.000	0.000	0.000
137	A	499	ILE	0	0.023	0.023	38.846	0.005	0.005	0.000	0.000	0.000	0.000
138	A	500	ARG	1	0.946	0.967	36.927	0.208	0.208	0.000	0.000	0.000	0.000
139	A	501	ALA	0	0.021	0.012	42.192	0.006	0.006	0.000	0.000	0.000	0.000
140	A	502	LEU	0	-0.030	-0.019	44.581	0.007	0.007	0.000	0.000	0.000	0.000
141	A	503	TYR	0	-0.043	-0.042	37.901	0.000	0.000	0.000	0.000	0.000	0.000
142	A	504	GLU	-1	-0.983	-0.990	44.045	-0.149	-0.149	0.000	0.000	0.000	0.000
143	A	505	SER	0	-0.041	-0.011	46.696	0.009	0.009	0.000	0.000	0.000	0.000
144	A	506	GLU	-1	-0.944	-0.966	49.158	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	507	GLU	-1	-0.908	-0.962	49.985	-0.110	-0.110	0.000	0.000	0.000	0.000
146	A	508	ASN	0	-0.023	-0.002	51.022	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	509	CYS	0	0.043	0.014	51.328	0.003	0.003	0.000	0.000	0.000	0.000
148	A	510	GLU	-1	-0.788	-0.878	52.759	-0.114	-0.114	0.000	0.000	0.000	0.000
149	A	511	VAL	0	0.024	0.012	53.878	0.005	0.005	0.000	0.000	0.000	0.000
150	A	512	ASP	-1	-0.866	-0.933	54.901	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	513	PRO	0	0.026	0.002	56.836	0.001	0.001	0.000	0.000	0.000	0.000
152	A	514	ILE	0	-0.034	-0.008	58.285	0.002	0.002	0.000	0.000	0.000	0.000
153	A	515	LYS	1	0.854	0.928	52.371	0.108	0.108	0.000	0.000	0.000	0.000
154	A	516	CYS	0	-0.065	-0.005	57.762	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	517	THR	0	0.042	0.014	59.621	0.002	0.002	0.000	0.000	0.000	0.000
156	A	518	ALA	0	0.050	0.008	63.108	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	519	SER	0	-0.053	-0.030	65.649	0.000	0.000	0.000	0.000	0.000	0.000
158	A	520	SER	0	-0.016	-0.015	61.337	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	521	LEU	0	0.013	0.023	59.782	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	522	ALA	0	0.022	-0.003	60.579	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	523	GLU	-1	-0.857	-0.918	60.961	-0.084	-0.084	0.000	0.000	0.000	0.000
162	A	524	HIS	1	0.874	0.940	56.551	0.092	0.092	0.000	0.000	0.000	0.000
163	A	525	GLN	0	-0.027	-0.010	56.480	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	526	ALA	0	0.007	0.008	57.189	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	527	ASN	0	0.006	0.003	54.641	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	528	LEU	0	0.022	0.009	50.506	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	529	ARG	1	0.794	0.854	52.687	0.096	0.096	0.000	0.000	0.000	0.000
168	A	530	MET	0	-0.015	0.002	53.844	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	531	CYS	0	0.033	0.012	49.492	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	532	CYS	0	-0.082	-0.029	49.171	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	533	GLU	-1	-0.790	-0.890	49.534	-0.114	-0.114	0.000	0.000	0.000	0.000
172	A	534	LEU	0	-0.024	-0.012	47.870	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	535	ALA	0	-0.016	-0.007	45.357	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	536	LEU	0	-0.010	-0.009	45.723	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	537	CYS	0	-0.039	-0.010	47.182	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	538	LYS	1	0.883	0.926	43.659	0.162	0.162	0.000	0.000	0.000	0.000
177	A	539	VAL	0	0.040	0.035	41.720	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	540	VAL	0	0.080	0.074	43.101	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	541	ASN	0	-0.049	-0.018	45.483	0.003	0.003	0.000	0.000	0.000	0.000
180	A	542	SER	0	-0.050	-0.035	39.883	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	543	HIS	1	0.915	0.933	39.900	0.144	0.144	0.000	0.000	0.000	0.000
182	A	544	CYS	0	-0.086	-0.047	40.213	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	545	VAL	0	-0.003	0.000	37.069	0.000	0.000	0.000	0.000	0.000	0.000
184	A	546	PHE	0	-0.002	0.006	35.790	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	547	PRO	0	0.036	0.019	31.034	0.009	0.009	0.000	0.000	0.000	0.000
186	A	548	ARG	1	1.004	0.996	32.300	0.233	0.233	0.000	0.000	0.000	0.000
187	A	549	GLU	-1	-0.865	-0.936	27.437	-0.322	-0.322	0.000	0.000	0.000	0.000
188	A	550	LEU	0	-0.026	-0.009	30.429	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	551	LYS	1	0.896	0.953	32.437	0.216	0.216	0.000	0.000	0.000	0.000
190	A	552	GLU	-1	-0.848	-0.909	32.328	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	553	VAL	0	-0.044	-0.012	30.720	0.008	0.008	0.000	0.000	0.000	0.000
192	A	554	PHE	0	0.008	-0.002	33.665	0.009	0.009	0.000	0.000	0.000	0.000
193	A	555	ALA	0	0.027	0.021	37.094	0.011	0.011	0.000	0.000	0.000	0.000
194	A	556	SER	0	-0.057	-0.020	35.070	0.016	0.016	0.000	0.000	0.000	0.000
195	A	557	TRP	0	-0.012	-0.040	33.258	0.009	0.009	0.000	0.000	0.000	0.000
196	A	558	ARG	1	0.815	0.880	38.708	0.163	0.163	0.000	0.000	0.000	0.000
197	A	559	LEU	0	0.030	0.014	40.137	0.008	0.008	0.000	0.000	0.000	0.000
198	A	560	ARG	1	0.877	0.929	34.017	0.209	0.209	0.000	0.000	0.000	0.000
199	A	561	CYS	0	-0.075	-0.042	41.094	0.004	0.004	0.000	0.000	0.000	0.000
200	A	562	ALA	0	0.017	0.005	43.505	0.007	0.007	0.000	0.000	0.000	0.000
201	A	563	GLU	-1	-0.956	-0.969	42.295	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	564	ARG	1	0.729	0.833	39.652	0.159	0.159	0.000	0.000	0.000	0.000
203	A	565	GLY	0	-0.022	-0.002	46.504	0.004	0.004	0.000	0.000	0.000	0.000
204	A	566	ARG	1	0.876	0.934	46.629	0.123	0.123	0.000	0.000	0.000	0.000
205	A	567	GLU	-1	-0.811	-0.905	45.668	-0.141	-0.141	0.000	0.000	0.000	0.000
206	A	568	ASP	-1	-0.835	-0.917	46.114	-0.135	-0.135	0.000	0.000	0.000	0.000
207	A	569	ILE	0	-0.050	-0.029	42.072	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	570	ALA	0	0.044	0.023	41.840	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	571	ASP	-1	-0.801	-0.877	41.814	-0.162	-0.162	0.000	0.000	0.000	0.000
210	A	572	ARG	1	0.862	0.925	42.961	0.134	0.134	0.000	0.000	0.000	0.000
211	A	573	LEU	0	-0.016	0.004	36.548	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	574	ILE	0	0.034	0.014	38.321	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	575	SER	0	-0.014	0.005	38.835	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	576	ALA	0	-0.020	-0.016	38.426	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	577	SER	0	-0.089	-0.046	34.476	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	578	LEU	0	0.053	0.007	35.296	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	579	PHE	0	0.021	0.010	36.867	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	580	LEU	0	0.014	0.001	38.307	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	581	ARG	1	0.745	0.867	33.325	0.249	0.249	0.000	0.000	0.000	0.000
220	A	582	PHE	0	-0.008	-0.007	30.328	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	583	LEU	0	0.031	0.009	34.423	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	584	CYS	0	-0.037	-0.011	37.440	0.004	0.004	0.000	0.000	0.000	0.000
223	A	585	PRO	0	0.007	0.007	34.680	0.004	0.004	0.000	0.000	0.000	0.000
224	A	586	ALA	0	0.000	0.013	34.367	0.002	0.002	0.000	0.000	0.000	0.000
225	A	587	ILE	0	-0.016	-0.013	35.728	0.004	0.004	0.000	0.000	0.000	0.000
226	A	588	MET	0	0.003	0.002	38.677	0.011	0.011	0.000	0.000	0.000	0.000
227	A	589	SER	0	-0.055	-0.028	34.931	0.005	0.005	0.000	0.000	0.000	0.000
228	A	590	PRO	0	0.042	0.017	34.563	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	591	SER	0	-0.013	0.004	33.495	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	592	LEU	0	-0.010	-0.002	30.275	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	593	PHE	0	0.003	-0.014	29.784	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	594	GLY	0	0.055	0.047	29.760	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	595	LEU	0	-0.081	-0.032	30.391	0.005	0.005	0.000	0.000	0.000	0.000
234	A	596	MET	0	-0.030	-0.008	34.060	0.010	0.010	0.000	0.000	0.000	0.000
235	A	597	GLN	0	0.009	0.014	31.051	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	598	GLU	-1	-0.908	-0.962	33.244	-0.210	-0.210	0.000	0.000	0.000	0.000
237	A	599	TYR	0	-0.005	-0.005	33.721	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	600	PRO	0	-0.007	0.018	37.875	0.005	0.005	0.000	0.000	0.000	0.000
239	A	601	ASP	-1	-0.757	-0.876	41.393	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	602	GLU	-1	-0.948	-0.989	44.445	-0.128	-0.128	0.000	0.000	0.000	0.000
241	A	603	GLN	0	-0.024	-0.009	46.182	0.003	0.003	0.000	0.000	0.000	0.000
242	A	604	THR	0	0.045	0.002	43.768	0.000	0.000	0.000	0.000	0.000	0.000
243	A	605	SER	0	-0.006	-0.007	42.548	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	606	ARG	1	0.788	0.885	44.034	0.120	0.120	0.000	0.000	0.000	0.000
245	A	607	THR	0	0.012	-0.017	47.128	0.002	0.002	0.000	0.000	0.000	0.000
246	A	608	LEU	0	0.017	0.020	41.197	0.000	0.000	0.000	0.000	0.000	0.000
247	A	609	THR	0	-0.079	-0.049	43.765	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	610	LEU	0	-0.064	-0.025	44.719	0.000	0.000	0.000	0.000	0.000	0.000
249	A	611	ILE	0	0.039	0.017	45.453	0.000	0.000	0.000	0.000	0.000	0.000
250	A	612	ALA	0	0.017	0.002	42.245	0.000	0.000	0.000	0.000	0.000	0.000
251	A	613	LYS	1	0.796	0.892	44.182	0.136	0.136	0.000	0.000	0.000	0.000
252	A	614	VAL	0	0.018	0.000	46.457	0.001	0.001	0.000	0.000	0.000	0.000
253	A	615	ILE	0	0.011	0.019	43.851	0.002	0.002	0.000	0.000	0.000	0.000
254	A	616	GLN	0	0.024	0.005	41.581	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	617	ASN	0	-0.033	-0.033	44.822	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	618	LEU	0	0.026	0.020	48.027	0.004	0.004	0.000	0.000	0.000	0.000
257	A	619	ALA	0	0.025	0.013	43.704	0.002	0.002	0.000	0.000	0.000	0.000
258	A	620	ASN	0	-0.085	-0.047	44.580	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	621	PHE	0	-0.033	-0.005	47.051	0.005	0.005	0.000	0.000	0.000	0.000
260	A	622	SER	0	-0.066	-0.021	50.244	0.004	0.004	0.000	0.000	0.000	0.000
261	A	623	LYS	1	0.888	0.938	52.008	0.093	0.093	0.000	0.000	0.000	0.000
262	A	624	PHE	0	0.003	-0.006	50.964	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	625	THR	0	-0.057	-0.042	55.240	0.002	0.002	0.000	0.000	0.000	0.000
264	A	626	SER	0	0.031	0.000	57.014	0.003	0.003	0.000	0.000	0.000	0.000
265	A	627	LYS	1	0.946	0.978	52.905	0.109	0.109	0.000	0.000	0.000	0.000
266	A	628	GLU	-1	-0.853	-0.917	50.797	-0.129	-0.129	0.000	0.000	0.000	0.000
267	A	629	ASP	-1	-0.852	-0.932	54.851	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	630	PHE	0	-0.030	-0.008	52.764	0.002	0.002	0.000	0.000	0.000	0.000
269	A	631	LEU	0	0.005	-0.004	51.162	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	632	GLY	0	0.029	0.028	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	633	PHE	0	-0.026	-0.017	56.015	0.001	0.001	0.000	0.000	0.000	0.000
272	A	634	MET	0	-0.004	0.003	52.953	0.002	0.002	0.000	0.000	0.000	0.000
273	A	635	ASN	0	0.034	0.006	56.021	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	636	GLU	-1	-0.848	-0.888	57.485	-0.095	-0.095	0.000	0.000	0.000	0.000
275	A	637	PHE	0	0.070	0.019	51.157	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	638	LEU	0	-0.038	-0.014	51.550	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	639	GLU	-1	-0.904	-0.956	54.769	-0.093	-0.093	0.000	0.000	0.000	0.000
278	A	640	LEU	0	-0.068	-0.024	57.328	0.001	0.001	0.000	0.000	0.000	0.000
279	A	641	GLU	-1	-0.836	-0.901	52.199	-0.118	-0.118	0.000	0.000	0.000	0.000
280	A	642	TRP	0	-0.019	0.012	51.868	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	643	GLY	0	0.022	0.012	51.838	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	644	SER	0	-0.009	-0.035	51.337	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	645	MET	0	0.017	0.027	44.521	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	646	GLN	0	-0.014	-0.025	47.341	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	647	GLN	0	-0.024	-0.023	47.936	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	648	PHE	0	0.017	0.022	40.600	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	649	LEU	0	0.006	-0.003	42.564	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	650	TYR	0	-0.007	0.018	43.048	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	651	GLU	-1	-0.858	-0.926	44.068	-0.149	-0.149	0.000	0.000	0.000	0.000
290	A	652	ILE	0	-0.142	-0.056	38.916	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	653	SER	0	-0.057	-0.077	38.839	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	654	ASN	0	0.033	0.009	40.712	0.007	0.007	0.000	0.000	0.000	0.000
293	A	655	LEU	0	-0.031	0.010	36.177	0.005	0.005	0.000	0.000	0.000	0.000
294	A	656	ASP	-1	-0.866	-0.926	40.100	-0.147	-0.147	0.000	0.000	0.000	0.000
295	A	657	THR	0	-0.077	-0.074	35.200	0.011	0.011	0.000	0.000	0.000	0.000
296	A	658	LEU	0	-0.006	0.007	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	659	THR	0	-0.028	-0.026	36.069	0.001	0.001	0.000	0.000	0.000	0.000
298	A	660	ASN	0	-0.039	-0.017	32.308	0.000	0.000	0.000	0.000	0.000	0.000
299	A	661	SER	0	0.016	0.010	30.186	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	662	SER	0	-0.005	0.006	27.899	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	663	SER	0	0.011	0.006	26.377	0.004	0.004	0.000	0.000	0.000	0.000
302	A	664	PHE	0	-0.035	-0.021	23.364	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	665	GLU	-1	-0.846	-0.918	22.159	-0.524	-0.524	0.000	0.000	0.000	0.000
304	A	666	GLY	0	-0.007	-0.009	22.027	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	667	TYR	0	-0.026	0.004	11.833	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	668	ILE	0	0.051	0.028	15.149	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	669	ASP	-1	-0.831	-0.907	9.918	-2.725	-2.725	0.000	0.000	0.000	0.000
308	A	670	LEU	0	0.063	0.023	11.861	-0.090	-0.090	0.000	0.000	0.000	0.000
309	A	671	GLY	0	0.049	0.019	7.887	0.028	0.028	0.000	0.000	0.000	0.000
310	A	672	ARG	1	0.870	0.926	8.615	1.179	1.179	0.000	0.000	0.000	0.000
311	A	673	GLU	-1	-0.775	-0.856	9.517	-1.145	-1.145	0.000	0.000	0.000	0.000
312	A	674	LEU	0	-0.001	0.001	10.372	0.136	0.136	0.000	0.000	0.000	0.000
313	A	675	SER	0	-0.028	-0.013	7.076	0.080	0.080	0.000	0.000	0.000	0.000
314	A	676	THR	0	0.015	-0.007	9.082	0.203	0.203	0.000	0.000	0.000	0.000
315	A	677	LEU	0	-0.023	-0.021	12.216	0.199	0.199	0.000	0.000	0.000	0.000
316	A	678	HIS	0	-0.032	-0.021	10.918	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	679	ALA	0	0.019	0.023	11.400	0.175	0.175	0.000	0.000	0.000	0.000
318	A	680	LEU	0	0.012	0.010	13.187	0.169	0.169	0.000	0.000	0.000	0.000
319	A	681	LEU	0	-0.011	-0.021	16.324	0.119	0.119	0.000	0.000	0.000	0.000
320	A	682	TRP	0	-0.041	-0.019	14.602	0.118	0.118	0.000	0.000	0.000	0.000
321	A	683	GLU	-1	-0.963	-0.974	16.645	-0.426	-0.426	0.000	0.000	0.000	0.000
322	A	684	VAL	0	-0.010	-0.022	18.578	0.072	0.072	0.000	0.000	0.000	0.000
323	A	685	LEU	0	-0.019	-0.003	19.521	0.052	0.052	0.000	0.000	0.000	0.000
324	A	686	PRO	0	-0.036	-0.024	21.081	0.035	0.035	0.000	0.000	0.000	0.000
325	A	687	GLN	0	-0.024	0.001	23.169	0.049	0.049	0.000	0.000	0.000	0.000
326	A	688	LEU	0	-0.045	0.003	24.390	0.011	0.011	0.000	0.000	0.000	0.000
327	A	689	SER	0	-0.002	-0.024	27.794	0.009	0.009	0.000	0.000	0.000	0.000
328	A	690	LYS	1	1.013	0.988	29.480	0.071	0.071	0.000	0.000	0.000	0.000
329	A	691	GLU	-1	-0.863	-0.914	30.835	-0.114	-0.114	0.000	0.000	0.000	0.000
330	A	692	ALA	0	0.001	-0.006	28.385	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	693	LEU	0	0.001	-0.008	24.276	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	694	LEU	0	-0.016	-0.005	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	695	LYS	1	0.921	0.966	29.121	0.159	0.159	0.000	0.000	0.000	0.000
334	A	696	LEU	0	-0.039	-0.004	23.189	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	697	GLY	0	0.037	0.011	23.982	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	698	PRO	0	-0.017	-0.011	21.527	0.010	0.010	0.000	0.000	0.000	0.000
337	A	699	LEU	0	0.024	0.025	17.990	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	700	PRO	0	0.064	0.017	18.546	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	701	ARG	1	0.963	0.983	18.607	0.075	0.075	0.000	0.000	0.000	0.000
340	A	702	LEU	0	-0.027	0.002	16.128	0.021	0.021	0.000	0.000	0.000	0.000
341	A	703	LEU	0	0.018	0.006	14.252	-0.066	-0.066	0.000	0.000	0.000	0.000
342	A	704	SER	0	0.023	0.007	13.860	-0.061	-0.061	0.000	0.000	0.000	0.000
343	A	705	ASP	-1	-0.921	-0.955	13.488	0.026	0.026	0.000	0.000	0.000	0.000
344	A	706	ILE	0	0.006	0.007	8.733	0.060	0.060	0.000	0.000	0.000	0.000
345	A	707	SER	0	0.022	-0.009	9.378	-0.166	-0.166	0.000	0.000	0.000	0.000
346	A	708	THR	0	-0.061	-0.029	10.721	0.115	0.115	0.000	0.000	0.000	0.000
347	A	709	ALA	0	0.008	0.000	7.251	0.238	0.238	0.000	0.000	0.000	0.000
348	A	710	LEU	0	-0.029	-0.003	4.873	0.386	0.386	0.000	0.000	0.000	0.000
349	A	711	ARG	1	0.897	0.956	6.893	-0.241	-0.241	0.000	0.000	0.000	0.000
350	A	712	ASN	0	-0.110	-0.046	8.949	0.160	0.160	0.000	0.000	0.000	0.000
351	A	713	PRO	0	0.024	0.024	4.509	-0.232	-0.021	-0.001	-0.011	-0.198	0.000

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