FMO DATABASE

FMODB ID: L7JQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5657856.50775
FMO2-HF: Nuclear repulsion	5513017.327047
FMO2-HF: Total energy	-144839.180703
FMO2-MP2: Total energy	-145252.799415

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.
-26.148	-19.53	15.134	-9.669	-12.084	-0.036

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 : -0.026 / q_NPA : -0.023

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	-0.749	-0.891	3.256	-3.635	-0.390	0.367	-1.695	-1.917	0.005
4	A	241	ASN	0	-0.047	-0.022	5.762	0.296	0.296	0.000	0.000	0.000	0.000
5	A	242	SER	0	0.007	-0.007	9.048	0.240	0.240	0.000	0.000	0.000	0.000
6	A	243	ARG	1	0.854	0.949	11.081	1.023	1.023	0.000	0.000	0.000	0.000
7	A	244	ARG	1	0.774	0.862	14.409	0.248	0.248	0.000	0.000	0.000	0.000
8	A	245	VAL	0	0.016	0.017	17.598	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	246	ASP	-1	-0.827	-0.895	20.638	-0.133	-0.133	0.000	0.000	0.000	0.000
10	A	247	ASN	0	0.004	0.015	23.986	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	248	VAL	0	-0.001	-0.017	27.782	0.017	0.017	0.000	0.000	0.000	0.000
12	A	249	LEU	0	-0.060	-0.052	30.627	0.008	0.008	0.000	0.000	0.000	0.000
13	A	295	GLU	-1	-0.867	-0.905	30.501	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	296	HIS	0	-0.044	-0.038	23.770	0.009	0.009	0.000	0.000	0.000	0.000
15	A	297	PHE	0	0.046	0.040	24.518	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	298	GLU	-1	-0.883	-0.957	17.417	-0.545	-0.545	0.000	0.000	0.000	0.000
17	A	299	PHE	0	-0.043	-0.003	19.084	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	300	ASN	0	-0.045	-0.045	14.261	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	343	PHE	0	0.031	0.025	20.488	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	344	THR	0	0.004	-0.001	21.178	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	345	GLU	-1	-0.809	-0.891	23.073	0.071	0.071	0.000	0.000	0.000	0.000
22	A	346	GLN	0	0.038	0.012	24.888	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	347	TRP	0	-0.067	-0.031	25.239	0.004	0.004	0.000	0.000	0.000	0.000
24	A	348	TYR	0	0.014	0.021	29.194	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	387	LEU	0	-0.015	-0.003	25.812	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	388	LYS	1	0.861	0.923	26.214	0.064	0.064	0.000	0.000	0.000	0.000
27	A	389	ALA	0	0.006	0.001	22.275	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	390	ARG	1	0.818	0.872	17.246	0.165	0.165	0.000	0.000	0.000	0.000
29	A	391	TYR	0	-0.010	-0.011	12.161	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	392	GLN	0	0.006	0.011	13.349	0.113	0.113	0.000	0.000	0.000	0.000
31	A	393	THR	0	0.037	0.024	7.297	-0.121	-0.121	0.000	0.000	0.000	0.000
32	A	394	MET	0	-0.024	-0.010	7.477	0.105	0.105	0.000	0.000	0.000	0.000
33	A	395	SER	0	0.012	0.024	1.961	-2.920	-2.099	1.884	-1.132	-1.573	0.002
34	A	396	ILE	0	-0.009	0.009	2.862	-0.006	1.532	0.186	-0.687	-1.037	0.001
35	A	397	LEU	0	0.023	0.021	1.914	-15.368	-16.688	11.417	-5.148	-4.950	-0.052
36	A	398	PRO	0	0.049	0.003	2.527	-2.383	-0.450	1.279	-0.945	-2.267	0.008
37	A	399	MET	0	0.023	0.011	4.181	-0.823	-0.715	0.003	-0.051	-0.060	0.000
38	A	400	GLU	-1	-0.928	-0.959	7.328	0.309	0.309	0.000	0.000	0.000	0.000
39	A	401	LEU	0	-0.028	-0.019	6.127	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	402	TYR	0	0.037	0.018	5.835	-0.600	-0.600	0.000	0.000	0.000	0.000
41	A	403	LYS	1	0.848	0.920	10.654	0.311	0.311	0.000	0.000	0.000	0.000
42	A	404	GLU	-1	-0.791	-0.897	13.416	-0.250	-0.250	0.000	0.000	0.000	0.000
43	A	405	PHE	0	-0.070	-0.041	12.212	0.047	0.047	0.000	0.000	0.000	0.000
44	A	406	ALA	0	0.041	0.033	14.108	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	407	GLU	-1	-0.901	-0.899	16.051	-0.255	-0.255	0.000	0.000	0.000	0.000
46	A	408	TYR	0	0.073	0.008	18.945	0.032	0.032	0.000	0.000	0.000	0.000
47	A	409	VAL	0	0.010	0.012	17.811	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	410	THR	0	-0.006	-0.030	19.116	0.024	0.024	0.000	0.000	0.000	0.000
49	A	411	ASN	0	-0.031	-0.033	21.728	0.033	0.033	0.000	0.000	0.000	0.000
50	A	412	HIS	0	-0.017	-0.025	23.895	0.020	0.020	0.000	0.000	0.000	0.000
51	A	413	TYR	0	0.025	0.007	23.575	0.008	0.008	0.000	0.000	0.000	0.000
52	A	414	ARG	1	0.840	0.933	24.744	0.265	0.265	0.000	0.000	0.000	0.000
53	A	415	MET	0	-0.015	0.008	26.994	0.016	0.016	0.000	0.000	0.000	0.000
54	A	416	LEU	0	0.038	0.022	20.608	0.011	0.011	0.000	0.000	0.000	0.000
55	A	417	CYS	0	0.004	-0.013	25.063	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.042	-0.018	26.836	0.014	0.014	0.000	0.000	0.000	0.000
57	A	419	VAL	0	-0.036	-0.022	26.415	0.018	0.018	0.000	0.000	0.000	0.000
58	A	420	LEU	0	0.027	0.014	22.445	0.009	0.009	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.785	-0.885	26.949	-0.220	-0.220	0.000	0.000	0.000	0.000
60	A	422	PRO	0	-0.058	-0.037	29.976	0.007	0.007	0.000	0.000	0.000	0.000
61	A	423	ALA	0	-0.011	0.007	27.858	0.012	0.012	0.000	0.000	0.000	0.000
62	A	424	LEU	0	-0.027	0.003	23.353	0.000	0.000	0.000	0.000	0.000	0.000
63	A	425	ASN	0	0.031	0.009	25.562	0.000	0.000	0.000	0.000	0.000	0.000
64	A	426	VAL	0	0.048	0.000	27.190	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	427	LYS	1	0.886	0.945	19.791	0.360	0.360	0.000	0.000	0.000	0.000
66	A	428	GLY	0	0.049	0.025	22.618	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	429	LYS	1	0.774	0.877	23.054	0.187	0.187	0.000	0.000	0.000	0.000
68	A	430	GLU	-1	-0.855	-0.917	24.599	-0.325	-0.325	0.000	0.000	0.000	0.000
69	A	431	GLU	-1	-0.797	-0.889	19.363	-0.469	-0.469	0.000	0.000	0.000	0.000
70	A	432	VAL	0	-0.020	-0.012	19.652	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	433	ALA	0	-0.006	-0.004	20.576	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	434	SER	0	-0.029	-0.028	20.527	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	435	ALA	0	0.024	0.007	16.117	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	436	LEU	0	-0.037	-0.026	17.903	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	437	VAL	0	0.006	0.015	19.984	0.001	0.001	0.000	0.000	0.000	0.000
76	A	438	HIS	1	0.790	0.883	17.245	0.723	0.723	0.000	0.000	0.000	0.000
77	A	439	ILE	0	-0.011	-0.015	14.852	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	440	LEU	0	-0.049	-0.034	17.507	0.028	0.028	0.000	0.000	0.000	0.000
79	A	441	GLN	0	0.031	0.009	20.951	0.060	0.060	0.000	0.000	0.000	0.000
80	A	442	SER	0	-0.059	-0.033	16.291	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	443	THR	0	-0.065	-0.021	17.964	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	444	GLY	0	0.015	0.017	19.720	0.045	0.045	0.000	0.000	0.000	0.000
83	A	445	LYS	1	0.814	0.892	23.158	0.354	0.354	0.000	0.000	0.000	0.000
84	A	446	ALA	0	-0.030	-0.006	23.829	0.008	0.008	0.000	0.000	0.000	0.000
85	A	447	LYS	1	1.004	1.004	25.732	0.264	0.264	0.000	0.000	0.000	0.000
86	A	448	ASP	-1	-0.827	-0.854	28.791	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	449	PHE	0	0.007	-0.004	24.582	0.016	0.016	0.000	0.000	0.000	0.000
88	A	450	LEU	0	0.074	0.025	27.042	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	451	SER	0	-0.019	-0.012	29.874	0.021	0.021	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.779	-0.874	30.759	-0.225	-0.225	0.000	0.000	0.000	0.000
91	A	453	MET	0	-0.065	-0.017	28.191	0.012	0.012	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.057	0.034	31.668	0.009	0.009	0.000	0.000	0.000	0.000
93	A	455	MET	0	0.009	0.004	34.619	0.014	0.014	0.000	0.000	0.000	0.000
94	A	456	SER	0	-0.034	-0.018	34.030	0.011	0.011	0.000	0.000	0.000	0.000
95	A	457	GLU	-1	-0.807	-0.887	34.501	-0.179	-0.179	0.000	0.000	0.000	0.000
96	A	458	VAL	0	0.028	0.009	37.258	0.009	0.009	0.000	0.000	0.000	0.000
97	A	459	ASP	-1	-0.789	-0.874	39.613	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	460	ARG	1	0.793	0.887	32.922	0.191	0.191	0.000	0.000	0.000	0.000
99	A	461	PHE	0	-0.075	-0.024	38.088	0.005	0.005	0.000	0.000	0.000	0.000
100	A	462	MET	0	0.014	0.022	43.116	0.003	0.003	0.000	0.000	0.000	0.000
101	A	463	GLU	-1	-0.818	-0.886	45.581	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	464	ARG	1	0.826	0.884	43.914	0.115	0.115	0.000	0.000	0.000	0.000
103	A	465	GLU	-1	-0.821	-0.908	46.291	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	466	HIS	0	0.004	-0.015	44.235	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	467	LEU	0	-0.045	-0.015	41.299	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	468	ILE	0	-0.009	0.019	39.785	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	469	PHE	0	0.027	0.013	37.993	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	470	ARG	1	0.803	0.898	34.348	0.174	0.174	0.000	0.000	0.000	0.000
109	A	471	GLH	0	0.011	-0.025	32.795	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	472	ASN	0	-0.031	-0.002	32.078	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	473	THR	0	-0.030	-0.029	31.297	0.008	0.008	0.000	0.000	0.000	0.000
112	A	474	LEU	0	0.019	0.003	24.960	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	475	ALA	0	0.008	0.005	27.841	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	476	THR	0	0.023	-0.001	30.016	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	477	LYS	1	0.830	0.923	26.584	0.263	0.263	0.000	0.000	0.000	0.000
116	A	478	ALA	0	0.000	-0.001	25.625	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	479	ILE	0	0.009	-0.006	26.641	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	480	GLU	-1	-0.746	-0.847	28.764	-0.263	-0.263	0.000	0.000	0.000	0.000
119	A	481	GLU	-1	-0.786	-0.880	22.101	-0.522	-0.522	0.000	0.000	0.000	0.000
120	A	482	TYR	0	-0.030	-0.028	24.941	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	483	MET	0	-0.026	-0.003	26.664	0.006	0.006	0.000	0.000	0.000	0.000
122	A	484	ARG	1	0.857	0.928	25.856	0.348	0.348	0.000	0.000	0.000	0.000
123	A	485	LEU	0	-0.044	-0.005	21.441	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	486	ILE	0	0.012	0.007	25.035	0.003	0.003	0.000	0.000	0.000	0.000
125	A	487	GLY	0	0.015	0.014	27.271	0.022	0.022	0.000	0.000	0.000	0.000
126	A	488	GLN	0	-0.077	-0.041	27.197	0.013	0.013	0.000	0.000	0.000	0.000
127	A	489	LYS	1	0.800	0.873	29.502	0.262	0.262	0.000	0.000	0.000	0.000
128	A	490	TYR	0	-0.003	-0.021	31.009	0.012	0.012	0.000	0.000	0.000	0.000
129	A	491	LEU	0	0.044	0.029	32.636	0.016	0.016	0.000	0.000	0.000	0.000
130	A	492	LYS	1	0.860	0.912	32.212	0.257	0.257	0.000	0.000	0.000	0.000
131	A	493	ASP	-1	-0.848	-0.908	35.076	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	494	ALA	0	0.005	0.023	37.330	0.008	0.008	0.000	0.000	0.000	0.000
133	A	495	ILE	0	-0.006	-0.015	38.010	0.011	0.011	0.000	0.000	0.000	0.000
134	A	496	GLY	0	0.033	0.018	38.054	0.006	0.006	0.000	0.000	0.000	0.000
135	A	497	GLU	-1	-0.924	-0.958	38.873	-0.148	-0.148	0.000	0.000	0.000	0.000
136	A	498	PHE	0	0.016	0.010	42.113	0.006	0.006	0.000	0.000	0.000	0.000
137	A	499	ILE	0	0.008	-0.002	39.204	0.005	0.005	0.000	0.000	0.000	0.000
138	A	500	ARG	1	0.946	0.974	37.375	0.173	0.173	0.000	0.000	0.000	0.000
139	A	501	ALA	0	0.033	0.021	42.791	0.006	0.006	0.000	0.000	0.000	0.000
140	A	502	LEU	0	-0.020	-0.010	44.900	0.006	0.006	0.000	0.000	0.000	0.000
141	A	503	TYR	0	-0.030	-0.050	38.248	0.001	0.001	0.000	0.000	0.000	0.000
142	A	504	GLU	-1	-0.983	-0.987	43.863	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	505	SER	0	-0.036	-0.017	47.134	0.007	0.007	0.000	0.000	0.000	0.000
144	A	506	GLU	-1	-0.898	-0.932	49.816	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	507	GLU	-1	-0.901	-0.956	50.156	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	508	ASN	0	-0.027	-0.015	51.564	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	509	CYS	0	-0.002	0.006	51.697	0.002	0.002	0.000	0.000	0.000	0.000
148	A	510	GLU	-1	-0.773	-0.878	53.303	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	511	VAL	0	0.013	0.007	54.196	0.004	0.004	0.000	0.000	0.000	0.000
150	A	512	ASP	-1	-0.834	-0.912	55.252	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	513	PRO	0	0.001	-0.019	57.218	0.002	0.002	0.000	0.000	0.000	0.000
152	A	514	ILE	0	-0.040	-0.009	58.671	0.002	0.002	0.000	0.000	0.000	0.000
153	A	515	LYS	1	0.841	0.920	52.778	0.078	0.078	0.000	0.000	0.000	0.000
154	A	516	CYS	0	-0.058	-0.008	57.685	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	517	THR	0	0.046	0.020	59.896	0.001	0.001	0.000	0.000	0.000	0.000
156	A	518	ALA	0	0.055	0.013	63.521	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	519	SER	0	-0.047	-0.029	65.776	0.000	0.000	0.000	0.000	0.000	0.000
158	A	520	SER	0	-0.030	-0.035	62.029	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	521	LEU	0	0.001	0.010	59.965	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	522	ALA	0	0.015	0.002	60.713	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	523	GLU	-1	-0.852	-0.895	61.208	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	524	HIS	1	0.888	0.947	56.671	0.070	0.070	0.000	0.000	0.000	0.000
163	A	525	GLN	0	-0.005	-0.003	56.580	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	526	ALA	0	-0.007	0.003	57.652	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	527	ASN	0	0.019	0.010	55.050	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	528	LEU	0	0.040	0.013	50.881	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	529	ARG	1	0.772	0.853	52.863	0.081	0.081	0.000	0.000	0.000	0.000
168	A	530	MET	0	-0.024	-0.009	53.883	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	531	CYS	0	-0.002	0.000	49.638	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	532	CYS	0	-0.055	-0.027	49.363	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	533	GLU	-1	-0.782	-0.888	49.940	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	534	LEU	0	-0.027	-0.004	47.814	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	535	ALA	0	-0.003	-0.004	45.701	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	536	LEU	0	0.017	0.011	45.764	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	537	CYS	0	-0.020	0.004	47.195	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	538	LYS	1	0.872	0.930	43.178	0.147	0.147	0.000	0.000	0.000	0.000
177	A	539	VAL	0	0.029	0.016	41.913	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	540	VAL	0	0.056	0.050	43.214	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	541	ASN	0	-0.038	-0.030	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	542	SER	0	-0.033	-0.012	39.787	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	543	HIS	1	0.862	0.906	39.846	0.136	0.136	0.000	0.000	0.000	0.000
182	A	544	CYS	0	-0.045	-0.029	40.134	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	545	VAL	0	-0.015	-0.006	36.654	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	546	PHE	0	-0.008	0.004	35.477	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	547	PRO	0	0.008	0.008	30.985	0.009	0.009	0.000	0.000	0.000	0.000
186	A	548	ARG	1	0.961	0.985	32.017	0.243	0.243	0.000	0.000	0.000	0.000
187	A	549	GLU	-1	-0.806	-0.917	27.564	-0.304	-0.304	0.000	0.000	0.000	0.000
188	A	550	LEU	0	-0.003	0.002	30.558	0.002	0.002	0.000	0.000	0.000	0.000
189	A	551	LYS	1	0.864	0.946	32.395	0.209	0.209	0.000	0.000	0.000	0.000
190	A	552	GLU	-1	-0.832	-0.907	32.438	-0.232	-0.232	0.000	0.000	0.000	0.000
191	A	553	VAL	0	-0.063	-0.017	30.494	0.007	0.007	0.000	0.000	0.000	0.000
192	A	554	PHE	0	0.014	-0.004	33.567	0.010	0.010	0.000	0.000	0.000	0.000
193	A	555	ALA	0	0.045	0.031	37.032	0.011	0.011	0.000	0.000	0.000	0.000
194	A	556	SER	0	-0.057	-0.029	34.684	0.014	0.014	0.000	0.000	0.000	0.000
195	A	557	TRP	0	-0.028	-0.052	33.243	0.009	0.009	0.000	0.000	0.000	0.000
196	A	558	ARG	1	0.805	0.863	38.557	0.153	0.153	0.000	0.000	0.000	0.000
197	A	559	LEU	0	0.023	0.013	39.902	0.008	0.008	0.000	0.000	0.000	0.000
198	A	560	ARG	1	0.860	0.910	33.733	0.206	0.206	0.000	0.000	0.000	0.000
199	A	561	CYS	0	-0.040	-0.023	40.996	0.005	0.005	0.000	0.000	0.000	0.000
200	A	562	ALA	0	0.010	0.009	43.433	0.007	0.007	0.000	0.000	0.000	0.000
201	A	563	GLU	-1	-0.928	-0.965	41.848	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	564	ARG	1	0.685	0.817	39.811	0.149	0.149	0.000	0.000	0.000	0.000
203	A	565	GLY	0	-0.015	0.000	46.513	0.005	0.005	0.000	0.000	0.000	0.000
204	A	566	ARG	1	0.841	0.912	46.705	0.111	0.111	0.000	0.000	0.000	0.000
205	A	567	GLU	-1	-0.796	-0.896	45.671	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	568	ASP	-1	-0.841	-0.915	46.108	-0.121	-0.121	0.000	0.000	0.000	0.000
207	A	569	ILE	0	-0.026	-0.014	41.935	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	570	ALA	0	0.036	0.022	41.639	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	571	ASP	-1	-0.787	-0.878	41.661	-0.148	-0.148	0.000	0.000	0.000	0.000
210	A	572	ARG	1	0.829	0.904	43.231	0.120	0.120	0.000	0.000	0.000	0.000
211	A	573	LEU	0	-0.005	0.003	36.440	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	574	ILE	0	-0.004	0.007	38.391	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	575	SER	0	-0.004	-0.014	39.003	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	576	ALA	0	-0.009	-0.016	39.173	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	577	SER	0	-0.042	-0.031	34.725	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	578	LEU	0	0.023	-0.006	35.524	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	579	PHE	0	0.011	0.012	37.148	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	580	LEU	0	0.012	0.003	38.654	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	581	ARG	1	0.725	0.853	33.385	0.209	0.209	0.000	0.000	0.000	0.000
220	A	582	PHE	0	-0.016	-0.011	30.826	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	583	LEU	0	0.024	0.015	34.825	0.002	0.002	0.000	0.000	0.000	0.000
222	A	584	CYS	0	-0.031	-0.008	37.900	0.005	0.005	0.000	0.000	0.000	0.000
223	A	585	PRO	0	0.002	-0.005	35.077	0.005	0.005	0.000	0.000	0.000	0.000
224	A	586	ALA	0	-0.003	0.005	34.800	0.001	0.001	0.000	0.000	0.000	0.000
225	A	587	ILE	0	-0.017	-0.015	36.145	0.003	0.003	0.000	0.000	0.000	0.000
226	A	588	MET	0	0.004	0.000	39.120	0.009	0.009	0.000	0.000	0.000	0.000
227	A	589	SER	0	-0.053	-0.027	35.285	0.006	0.006	0.000	0.000	0.000	0.000
228	A	590	PRO	0	0.050	0.028	34.847	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	591	SER	0	0.007	0.017	33.400	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	592	LEU	0	0.004	0.006	30.401	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	593	PHE	0	0.009	0.001	30.074	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	594	GLY	0	0.058	0.055	29.983	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	595	LEU	0	-0.050	-0.007	30.793	0.002	0.002	0.000	0.000	0.000	0.000
234	A	596	MET	0	-0.026	-0.013	34.473	0.004	0.004	0.000	0.000	0.000	0.000
235	A	597	GLN	0	-0.002	0.008	31.145	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	598	GLU	-1	-0.908	-0.954	33.489	-0.152	-0.152	0.000	0.000	0.000	0.000
237	A	599	TYR	0	-0.001	-0.006	33.970	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	600	PRO	0	-0.009	0.020	38.080	0.004	0.004	0.000	0.000	0.000	0.000
239	A	601	ASP	-1	-0.754	-0.863	41.728	-0.099	-0.099	0.000	0.000	0.000	0.000
240	A	602	GLU	-1	-0.934	-0.967	44.688	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	603	GLN	0	-0.047	-0.030	46.542	0.001	0.001	0.000	0.000	0.000	0.000
242	A	604	THR	0	0.018	-0.017	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	605	SER	0	0.011	0.000	42.926	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	606	ARG	1	0.776	0.885	44.560	0.089	0.089	0.000	0.000	0.000	0.000
245	A	607	THR	0	0.013	-0.017	47.743	0.000	0.000	0.000	0.000	0.000	0.000
246	A	608	LEU	0	0.000	-0.001	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	609	THR	0	-0.060	-0.044	44.218	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	610	LEU	0	-0.063	-0.025	45.156	0.000	0.000	0.000	0.000	0.000	0.000
249	A	611	ILE	0	0.042	0.011	45.687	0.000	0.000	0.000	0.000	0.000	0.000
250	A	612	ALA	0	0.005	0.003	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	613	LYS	1	0.789	0.880	44.417	0.107	0.107	0.000	0.000	0.000	0.000
252	A	614	VAL	0	-0.002	-0.014	46.831	0.001	0.001	0.000	0.000	0.000	0.000
253	A	615	ILE	0	0.005	0.010	44.106	0.000	0.000	0.000	0.000	0.000	0.000
254	A	616	GLN	0	0.029	-0.003	41.817	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	617	ASN	0	-0.014	-0.007	45.282	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	618	LEU	0	0.015	0.021	48.257	0.002	0.002	0.000	0.000	0.000	0.000
257	A	619	ALA	0	0.051	0.024	43.990	0.001	0.001	0.000	0.000	0.000	0.000
258	A	620	ASN	0	-0.071	-0.009	44.576	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	621	PHE	0	-0.036	-0.006	47.241	0.004	0.004	0.000	0.000	0.000	0.000
260	A	622	SER	0	-0.054	-0.031	50.163	0.005	0.005	0.000	0.000	0.000	0.000
261	A	623	LYS	1	0.810	0.888	52.089	0.078	0.078	0.000	0.000	0.000	0.000
262	A	624	PHE	0	0.009	0.001	51.458	0.000	0.000	0.000	0.000	0.000	0.000
263	A	625	THR	0	-0.028	-0.018	55.646	0.003	0.003	0.000	0.000	0.000	0.000
264	A	626	SER	0	0.029	-0.003	57.227	0.003	0.003	0.000	0.000	0.000	0.000
265	A	627	LYS	1	0.905	0.954	52.869	0.084	0.084	0.000	0.000	0.000	0.000
266	A	628	GLU	-1	-0.790	-0.883	51.480	-0.102	-0.102	0.000	0.000	0.000	0.000
267	A	629	ASP	-1	-0.841	-0.915	55.168	-0.070	-0.070	0.000	0.000	0.000	0.000
268	A	630	PHE	0	-0.049	-0.022	52.888	0.000	0.000	0.000	0.000	0.000	0.000
269	A	631	LEU	0	0.007	-0.001	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	632	GLY	0	-0.002	0.007	56.164	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	633	PHE	0	-0.015	-0.018	56.528	0.000	0.000	0.000	0.000	0.000	0.000
272	A	634	MET	0	0.009	0.014	53.213	0.001	0.001	0.000	0.000	0.000	0.000
273	A	635	ASN	0	-0.012	-0.011	56.236	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	636	GLU	-1	-0.825	-0.878	57.822	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	637	PHE	0	0.056	0.023	51.287	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	638	LEU	0	-0.044	-0.028	51.841	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	639	GLU	-1	-0.844	-0.922	54.818	-0.080	-0.080	0.000	0.000	0.000	0.000
278	A	640	LEU	0	-0.069	-0.011	57.344	0.001	0.001	0.000	0.000	0.000	0.000
279	A	641	GLU	-1	-0.831	-0.882	52.320	-0.105	-0.105	0.000	0.000	0.000	0.000
280	A	642	TRP	0	-0.004	0.008	51.903	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	643	GLY	0	0.018	0.009	52.066	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	644	SER	0	-0.022	-0.054	50.912	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	645	MET	0	-0.008	0.014	44.843	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	646	GLN	0	0.001	-0.008	47.280	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	647	GLN	0	-0.016	-0.011	47.889	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	648	PHE	0	0.008	0.009	40.594	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	649	LEU	0	0.009	-0.002	42.656	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	650	TYR	0	0.006	0.017	43.044	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	651	GLU	-1	-0.860	-0.926	43.770	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	652	ILE	0	-0.104	-0.044	38.944	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	653	SER	0	-0.040	-0.053	38.846	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	654	ASN	0	0.021	0.027	40.663	0.007	0.007	0.000	0.000	0.000	0.000
293	A	655	LEU	0	-0.021	-0.007	36.079	0.003	0.003	0.000	0.000	0.000	0.000
294	A	656	ASP	-1	-0.873	-0.928	39.073	-0.152	-0.152	0.000	0.000	0.000	0.000
295	A	657	THR	0	-0.071	-0.070	35.274	0.009	0.009	0.000	0.000	0.000	0.000
296	A	658	LEU	0	-0.038	-0.023	37.039	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	659	THR	0	-0.045	-0.022	35.752	0.002	0.002	0.000	0.000	0.000	0.000
298	A	660	ASN	0	-0.020	-0.013	31.843	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	661	SER	0	0.020	0.027	29.823	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	662	SER	0	-0.027	-0.017	27.147	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	663	SER	0	-0.006	-0.005	25.995	0.012	0.012	0.000	0.000	0.000	0.000
302	A	664	PHE	0	-0.016	-0.012	22.988	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	665	GLU	-1	-0.810	-0.898	21.919	-0.498	-0.498	0.000	0.000	0.000	0.000
304	A	666	GLY	0	-0.003	0.011	21.506	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	667	TYR	0	-0.063	-0.045	11.264	-0.047	-0.047	0.000	0.000	0.000	0.000
306	A	668	ILE	0	0.047	0.029	15.345	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	669	ASP	-1	-0.791	-0.872	9.722	-2.639	-2.639	0.000	0.000	0.000	0.000
308	A	670	LEU	0	0.037	0.010	11.971	-0.139	-0.139	0.000	0.000	0.000	0.000
309	A	671	GLY	0	0.034	0.014	7.880	0.024	0.024	0.000	0.000	0.000	0.000
310	A	672	ARG	1	0.882	0.918	8.487	0.919	0.919	0.000	0.000	0.000	0.000
311	A	673	GLU	-1	-0.787	-0.848	9.804	-0.954	-0.954	0.000	0.000	0.000	0.000
312	A	674	LEU	0	0.015	0.007	10.257	0.151	0.151	0.000	0.000	0.000	0.000
313	A	675	SER	0	-0.036	-0.022	6.658	0.437	0.437	0.000	0.000	0.000	0.000
314	A	676	THR	0	-0.005	-0.015	9.009	0.310	0.310	0.000	0.000	0.000	0.000
315	A	677	LEU	0	-0.007	-0.006	12.318	0.180	0.180	0.000	0.000	0.000	0.000
316	A	678	HIS	0	-0.028	-0.024	10.875	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	679	ALA	0	0.019	0.014	11.472	0.181	0.181	0.000	0.000	0.000	0.000
318	A	680	LEU	0	0.002	0.007	13.286	0.143	0.143	0.000	0.000	0.000	0.000
319	A	681	LEU	0	0.001	-0.012	16.530	0.099	0.099	0.000	0.000	0.000	0.000
320	A	682	TRP	0	-0.026	-0.014	14.866	0.085	0.085	0.000	0.000	0.000	0.000
321	A	683	GLU	-1	-0.962	-0.977	16.804	-0.277	-0.277	0.000	0.000	0.000	0.000
322	A	684	VAL	0	0.009	-0.007	18.571	0.058	0.058	0.000	0.000	0.000	0.000
323	A	685	LEU	0	-0.017	-0.007	18.963	0.041	0.041	0.000	0.000	0.000	0.000
324	A	686	PRO	0	-0.042	-0.021	20.838	0.026	0.026	0.000	0.000	0.000	0.000
325	A	687	GLN	0	-0.045	-0.011	22.868	0.040	0.040	0.000	0.000	0.000	0.000
326	A	688	LEU	0	-0.040	-0.001	23.908	0.003	0.003	0.000	0.000	0.000	0.000
327	A	689	SER	0	-0.001	-0.025	27.350	0.010	0.010	0.000	0.000	0.000	0.000
328	A	690	LYS	1	0.924	0.934	29.351	0.055	0.055	0.000	0.000	0.000	0.000
329	A	691	GLU	-1	-0.767	-0.854	30.394	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	692	ALA	0	-0.032	-0.001	28.751	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	693	LEU	0	0.044	0.013	24.014	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	694	LEU	0	-0.008	-0.008	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	695	LYS	1	0.875	0.929	28.639	0.135	0.135	0.000	0.000	0.000	0.000
334	A	696	LEU	0	-0.018	0.002	22.837	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	697	GLY	0	0.022	0.011	23.601	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	698	PRO	0	-0.018	-0.006	20.954	0.012	0.012	0.000	0.000	0.000	0.000
337	A	699	LEU	0	0.025	0.024	17.720	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	700	PRO	0	0.040	0.000	18.303	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	701	ARG	1	0.903	0.964	18.241	0.122	0.122	0.000	0.000	0.000	0.000
340	A	702	LEU	0	-0.010	0.003	15.717	0.016	0.016	0.000	0.000	0.000	0.000
341	A	703	LEU	0	0.010	0.011	14.026	-0.074	-0.074	0.000	0.000	0.000	0.000
342	A	704	SER	0	0.026	0.012	13.580	-0.038	-0.038	0.000	0.000	0.000	0.000
343	A	705	ASP	-1	-0.862	-0.927	13.791	-0.050	-0.050	0.000	0.000	0.000	0.000
344	A	706	ILE	0	0.017	0.006	8.488	0.060	0.060	0.000	0.000	0.000	0.000
345	A	707	SER	0	-0.010	-0.019	9.221	-0.152	-0.152	0.000	0.000	0.000	0.000
346	A	708	THR	0	-0.058	-0.029	10.653	0.140	0.140	0.000	0.000	0.000	0.000
347	A	709	ALA	0	0.030	0.017	7.418	0.235	0.235	0.000	0.000	0.000	0.000
348	A	710	LEU	0	-0.026	-0.013	4.614	0.302	0.373	-0.001	-0.002	-0.067	0.000
349	A	711	ARG	1	0.882	0.954	6.671	-0.145	-0.145	0.000	0.000	0.000	0.000
350	A	712	ASN	0	-0.100	-0.054	8.069	0.115	0.115	0.000	0.000	0.000	0.000
351	A	713	PRO	0	0.020	0.025	4.563	-0.448	-0.226	-0.001	-0.009	-0.213	0.000

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