FMO DATABASE

FMODB ID: RL438

Calculation Name: 3BXJ-B-Xray547

Preferred Name: Ras GTPase-activating protein SynGAP

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BXJ

Chain ID: B

ChEMBL ID: CHEMBL2176804

UniProt ID: Q9QUH6

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5781877.447176
FMO2-HF: Nuclear repulsion	5633725.109266
FMO2-HF: Total energy	-148152.33791
FMO2-MP2: Total energy	-148575.618291

3D Structure Molmil

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:237:PRO)

Summations of interaction energy for fragment #1(A:237:PRO)

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.
-97.57	-94.19	0.187	-1.391	-2.176	-0.01

Interaction energy analysis for fragmet #1(A:237:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.906

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	239	LYS	1	0.922	0.990	3.096	23.502	25.910	0.094	-1.228	-1.274	-0.007
39	A	398	PRO	0	-0.007	-0.021	3.078	-4.124	-3.357	0.094	-0.129	-0.732	-0.003
40	A	399	MET	0	0.036	0.019	4.277	7.518	7.723	-0.001	-0.034	-0.170	0.000
4	A	240	ASP	-1	-0.867	-0.938	5.587	-21.320	-21.320	0.000	0.000	0.000	0.000
5	A	241	ASN	0	0.026	-0.011	8.631	-0.476	-0.476	0.000	0.000	0.000	0.000
6	A	242	SER	0	-0.019	-0.001	11.916	1.871	1.871	0.000	0.000	0.000	0.000
7	A	243	ARG	1	0.832	0.894	14.406	14.283	14.283	0.000	0.000	0.000	0.000
8	A	244	ARG	1	0.818	0.891	18.211	12.624	12.624	0.000	0.000	0.000	0.000
9	A	245	VAL	0	0.008	0.019	21.400	0.211	0.211	0.000	0.000	0.000	0.000
10	A	246	ASP	-1	-0.828	-0.934	24.835	-11.074	-11.074	0.000	0.000	0.000	0.000
11	A	247	ASN	0	0.004	0.002	27.625	0.154	0.154	0.000	0.000	0.000	0.000
12	A	248	VAL	0	0.038	0.034	31.454	0.143	0.143	0.000	0.000	0.000	0.000
13	A	249	LEU	-1	-0.797	-0.889	33.609	-7.849	-7.849	0.000	0.000	0.000	0.000
14	A	294	GLY	1	0.778	0.867	37.034	8.296	8.296	0.000	0.000	0.000	0.000
15	A	295	GLU	-1	-0.799	-0.891	32.467	-8.972	-8.972	0.000	0.000	0.000	0.000
16	A	296	HIS	1	0.842	0.930	28.446	10.312	10.312	0.000	0.000	0.000	0.000
17	A	297	PHE	0	0.031	0.006	26.821	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	298	GLU	-1	-0.802	-0.883	22.588	-13.233	-13.233	0.000	0.000	0.000	0.000
19	A	299	PHE	0	-0.015	0.007	20.542	0.159	0.159	0.000	0.000	0.000	0.000
20	A	300	ASN	0	-0.025	-0.039	17.753	0.260	0.260	0.000	0.000	0.000	0.000
21	A	301	ASN	-1	-0.814	-0.878	12.731	-20.916	-20.916	0.000	0.000	0.000	0.000
22	A	342	HIS	1	0.835	0.916	29.709	10.264	10.264	0.000	0.000	0.000	0.000
23	A	343	PHE	0	0.111	0.052	25.330	-0.385	-0.385	0.000	0.000	0.000	0.000
24	A	344	THR	0	0.010	0.013	29.275	0.264	0.264	0.000	0.000	0.000	0.000
25	A	345	GLU	-1	-0.826	-0.917	31.073	-9.029	-9.029	0.000	0.000	0.000	0.000
26	A	346	GLN	-1	-0.787	-0.852	33.839	-8.652	-8.652	0.000	0.000	0.000	0.000
27	A	386	ARG	2	1.633	1.784	36.350	16.273	16.273	0.000	0.000	0.000	0.000
28	A	387	LEU	0	0.043	0.013	29.441	0.028	0.028	0.000	0.000	0.000	0.000
29	A	388	LYS	1	0.826	0.923	31.083	9.199	9.199	0.000	0.000	0.000	0.000
30	A	389	ALA	0	0.018	0.006	26.018	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	390	ARG	1	0.931	0.957	23.015	13.158	13.158	0.000	0.000	0.000	0.000
32	A	391	TYR	0	-0.005	0.017	15.615	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	392	GLN	0	-0.041	-0.035	18.397	0.976	0.976	0.000	0.000	0.000	0.000
34	A	393	THR	0	0.073	0.050	12.626	0.127	0.127	0.000	0.000	0.000	0.000
35	A	394	MET	0	-0.041	-0.024	13.305	1.036	1.036	0.000	0.000	0.000	0.000
36	A	395	SER	0	-0.027	-0.007	8.337	-1.692	-1.692	0.000	0.000	0.000	0.000
37	A	396	ILE	0	0.017	0.024	7.900	2.422	2.422	0.000	0.000	0.000	0.000
38	A	397	LEU	0	0.035	0.020	6.849	-6.455	-6.455	0.000	0.000	0.000	0.000
41	A	400	GLU	-1	-0.881	-0.949	6.702	-24.185	-24.185	0.000	0.000	0.000	0.000
42	A	401	LEU	0	-0.069	-0.033	7.536	3.064	3.064	0.000	0.000	0.000	0.000
43	A	402	TYR	0	0.018	0.007	8.693	1.470	1.470	0.000	0.000	0.000	0.000
44	A	403	LYS	1	0.921	0.993	11.353	23.189	23.189	0.000	0.000	0.000	0.000
45	A	404	GLU	-1	-0.858	-0.940	12.833	-14.545	-14.545	0.000	0.000	0.000	0.000
46	A	405	PHE	0	-0.054	-0.020	14.609	1.172	1.172	0.000	0.000	0.000	0.000
47	A	406	ALA	0	0.067	0.024	14.512	1.055	1.055	0.000	0.000	0.000	0.000
48	A	407	GLU	-1	-0.891	-0.936	16.498	-17.166	-17.166	0.000	0.000	0.000	0.000
49	A	408	TYR	0	0.019	-0.006	18.743	1.166	1.166	0.000	0.000	0.000	0.000
50	A	409	VAL	0	-0.007	-0.011	19.469	0.873	0.873	0.000	0.000	0.000	0.000
51	A	410	THR	0	0.008	-0.019	19.362	0.660	0.660	0.000	0.000	0.000	0.000
52	A	411	ASN	0	-0.062	-0.024	22.022	0.745	0.745	0.000	0.000	0.000	0.000
53	A	412	HIS	0	-0.021	-0.010	24.112	0.884	0.884	0.000	0.000	0.000	0.000
54	A	413	TYR	0	0.058	0.033	24.946	0.577	0.577	0.000	0.000	0.000	0.000
55	A	414	ARG	1	0.901	0.951	26.400	10.414	10.414	0.000	0.000	0.000	0.000
56	A	415	MET	0	0.004	0.010	29.074	0.402	0.402	0.000	0.000	0.000	0.000
57	A	416	LEU	0	-0.001	-0.004	23.308	0.187	0.187	0.000	0.000	0.000	0.000
58	A	417	CYS	0	0.012	0.002	27.929	0.095	0.095	0.000	0.000	0.000	0.000
59	A	418	ALA	0	-0.033	-0.011	30.300	0.276	0.276	0.000	0.000	0.000	0.000
60	A	419	VAL	0	-0.058	-0.032	30.416	0.326	0.326	0.000	0.000	0.000	0.000
61	A	420	LEU	0	0.028	0.010	26.543	0.130	0.130	0.000	0.000	0.000	0.000
62	A	421	GLU	-1	-0.810	-0.905	31.223	-8.933	-8.933	0.000	0.000	0.000	0.000
63	A	422	PRO	0	-0.067	-0.039	34.186	0.156	0.156	0.000	0.000	0.000	0.000
64	A	423	ALA	0	-0.001	0.010	32.179	0.135	0.135	0.000	0.000	0.000	0.000
65	A	424	LEU	0	-0.005	0.010	28.252	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	425	ASN	0	0.017	-0.006	31.996	0.466	0.466	0.000	0.000	0.000	0.000
67	A	426	VAL	0	-0.002	-0.018	33.815	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	427	LYS	1	0.989	0.998	32.033	9.274	9.274	0.000	0.000	0.000	0.000
69	A	428	GLY	0	0.041	0.040	29.290	-0.299	-0.299	0.000	0.000	0.000	0.000
70	A	429	LYS	1	0.841	0.920	28.636	8.810	8.810	0.000	0.000	0.000	0.000
71	A	430	GLU	-1	-0.910	-0.963	29.530	-9.998	-9.998	0.000	0.000	0.000	0.000
72	A	431	GLU	-1	-0.904	-0.953	24.741	-12.519	-12.519	0.000	0.000	0.000	0.000
73	A	432	VAL	0	-0.015	-0.007	24.200	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	433	ALA	0	-0.006	-0.005	24.800	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	434	SER	0	0.014	0.011	24.620	-0.302	-0.302	0.000	0.000	0.000	0.000
76	A	435	ALA	0	0.087	0.039	20.200	-0.260	-0.260	0.000	0.000	0.000	0.000
77	A	436	LEU	0	-0.076	-0.039	20.920	-0.520	-0.520	0.000	0.000	0.000	0.000
78	A	437	VAL	0	0.001	0.007	22.850	-0.194	-0.194	0.000	0.000	0.000	0.000
79	A	438	HIS	0	-0.010	-0.009	19.502	-0.688	-0.688	0.000	0.000	0.000	0.000
80	A	439	ILE	0	-0.031	-0.027	17.008	-0.577	-0.577	0.000	0.000	0.000	0.000
81	A	440	LEU	0	-0.026	-0.012	19.047	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	441	GLN	0	0.038	0.029	21.609	0.629	0.629	0.000	0.000	0.000	0.000
83	A	442	SER	0	-0.040	-0.016	16.662	-0.456	-0.456	0.000	0.000	0.000	0.000
84	A	443	THR	0	-0.096	-0.064	17.311	-0.165	-0.165	0.000	0.000	0.000	0.000
85	A	444	GLY	0	0.023	0.030	19.759	0.369	0.369	0.000	0.000	0.000	0.000
86	A	445	LYS	1	0.832	0.888	23.331	12.167	12.167	0.000	0.000	0.000	0.000
87	A	446	ALA	0	0.011	0.008	24.827	0.456	0.456	0.000	0.000	0.000	0.000
88	A	447	LYS	0	0.050	0.022	26.385	0.292	0.292	0.000	0.000	0.000	0.000
89	A	448	ASP	-1	-0.804	-0.888	29.000	-10.382	-10.382	0.000	0.000	0.000	0.000
90	A	449	PHE	0	-0.051	-0.041	26.866	0.382	0.382	0.000	0.000	0.000	0.000
91	A	450	LEU	0	-0.008	-0.001	29.253	0.091	0.091	0.000	0.000	0.000	0.000
92	A	451	SER	0	-0.022	-0.003	32.300	0.429	0.429	0.000	0.000	0.000	0.000
93	A	452	ASP	-1	-0.861	-0.928	33.445	-8.979	-8.979	0.000	0.000	0.000	0.000
94	A	453	MET	0	-0.061	-0.017	32.090	0.151	0.151	0.000	0.000	0.000	0.000
95	A	454	ALA	0	0.094	0.042	34.315	0.173	0.173	0.000	0.000	0.000	0.000
96	A	455	MET	0	0.009	0.023	37.457	0.340	0.340	0.000	0.000	0.000	0.000
97	A	456	SER	0	-0.064	-0.038	36.944	0.199	0.199	0.000	0.000	0.000	0.000
98	A	457	GLU	-1	-0.870	-0.956	37.965	-8.260	-8.260	0.000	0.000	0.000	0.000
99	A	458	VAL	0	0.008	0.004	40.945	0.191	0.191	0.000	0.000	0.000	0.000
100	A	459	ASP	-1	-0.792	-0.863	42.307	-7.270	-7.270	0.000	0.000	0.000	0.000
101	A	460	ARG	1	0.788	0.899	38.845	8.221	8.221	0.000	0.000	0.000	0.000
102	A	461	PHE	0	-0.012	-0.013	41.761	0.060	0.060	0.000	0.000	0.000	0.000
103	A	462	MET	0	0.020	0.019	46.724	0.061	0.061	0.000	0.000	0.000	0.000
104	A	463	GLU	-1	-0.907	-0.940	48.658	-6.417	-6.417	0.000	0.000	0.000	0.000
105	A	464	ARG	1	0.828	0.906	48.400	6.385	6.385	0.000	0.000	0.000	0.000
106	A	465	GLU	-1	-0.665	-0.820	47.680	-6.500	-6.500	0.000	0.000	0.000	0.000
107	A	466	HIS	0	0.043	0.020	46.369	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	467	LEU	0	-0.073	-0.038	44.058	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	468	ILE	0	0.053	0.030	41.927	-0.208	-0.208	0.000	0.000	0.000	0.000
110	A	469	PHE	0	-0.001	0.009	41.299	-0.178	-0.178	0.000	0.000	0.000	0.000
111	A	470	ARG	1	0.824	0.946	38.869	8.048	8.048	0.000	0.000	0.000	0.000
112	A	471	GLU	-1	-0.709	-0.807	37.206	-8.744	-8.744	0.000	0.000	0.000	0.000
113	A	472	ASN	0	-0.049	-0.033	36.706	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	473	THR	0	-0.052	-0.035	36.002	0.186	0.186	0.000	0.000	0.000	0.000
115	A	474	LEU	0	0.014	0.004	29.267	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	475	ALA	0	0.044	0.029	31.632	-0.258	-0.258	0.000	0.000	0.000	0.000
117	A	476	THR	0	-0.012	-0.007	33.387	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	477	LYS	1	0.864	0.945	31.007	9.246	9.246	0.000	0.000	0.000	0.000
119	A	478	ALA	0	0.031	0.022	29.058	-0.270	-0.270	0.000	0.000	0.000	0.000
120	A	479	ILE	0	0.022	0.000	29.964	-0.186	-0.186	0.000	0.000	0.000	0.000
121	A	480	GLU	0	-0.068	-0.078	32.279	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	481	GLU	-1	-0.841	-0.897	25.480	-12.095	-12.095	0.000	0.000	0.000	0.000
123	A	482	TYR	0	-0.030	-0.037	27.386	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	483	MET	0	-0.037	-0.012	28.921	0.035	0.035	0.000	0.000	0.000	0.000
125	A	484	ARG	1	0.869	0.934	28.210	10.706	10.706	0.000	0.000	0.000	0.000
126	A	485	LEU	0	-0.035	-0.003	22.471	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	486	ILE	0	-0.008	-0.007	26.256	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	487	GLY	0	0.035	0.024	27.996	0.269	0.269	0.000	0.000	0.000	0.000
129	A	488	GLN	0	-0.053	-0.027	27.440	0.519	0.519	0.000	0.000	0.000	0.000
130	A	489	LYS	1	0.774	0.857	28.780	10.042	10.042	0.000	0.000	0.000	0.000
131	A	490	TYR	0	0.033	0.006	30.638	0.148	0.148	0.000	0.000	0.000	0.000
132	A	491	LEU	0	0.017	0.016	33.460	0.282	0.282	0.000	0.000	0.000	0.000
133	A	492	LYS	1	0.911	0.959	28.893	10.799	10.799	0.000	0.000	0.000	0.000
134	A	493	ASP	-1	-0.836	-0.910	34.079	-9.133	-9.133	0.000	0.000	0.000	0.000
135	A	494	ALA	0	0.002	0.022	36.642	0.237	0.237	0.000	0.000	0.000	0.000
136	A	495	ILE	0	0.008	-0.012	38.456	0.235	0.235	0.000	0.000	0.000	0.000
137	A	496	GLY	0	0.011	0.010	37.306	0.067	0.067	0.000	0.000	0.000	0.000
138	A	497	GLU	-1	-0.875	-0.933	38.168	-7.267	-7.267	0.000	0.000	0.000	0.000
139	A	498	PHE	0	0.025	0.010	41.103	0.114	0.114	0.000	0.000	0.000	0.000
140	A	499	ILE	0	0.037	0.008	39.029	0.122	0.122	0.000	0.000	0.000	0.000
141	A	500	ARG	1	0.943	0.969	36.286	8.325	8.325	0.000	0.000	0.000	0.000
142	A	501	ALA	0	0.045	0.023	41.390	0.080	0.080	0.000	0.000	0.000	0.000
143	A	502	LEU	0	-0.039	-0.013	44.630	0.158	0.158	0.000	0.000	0.000	0.000
144	A	503	TYR	0	-0.037	-0.047	38.255	0.046	0.046	0.000	0.000	0.000	0.000
145	A	504	GLU	-1	-0.988	-0.986	43.017	-7.292	-7.292	0.000	0.000	0.000	0.000
146	A	505	SER	0	-0.075	-0.043	45.828	0.174	0.174	0.000	0.000	0.000	0.000
147	A	506	GLU	-1	-0.941	-0.965	49.160	-5.971	-5.971	0.000	0.000	0.000	0.000
148	A	507	GLU	-1	-0.851	-0.917	50.106	-5.861	-5.861	0.000	0.000	0.000	0.000
149	A	508	ASN	0	0.010	0.004	51.814	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	509	CYS	0	-0.003	0.008	52.536	0.124	0.124	0.000	0.000	0.000	0.000
151	A	510	GLU	-1	-0.810	-0.902	54.588	-5.879	-5.879	0.000	0.000	0.000	0.000
152	A	511	VAL	0	0.025	0.010	56.058	0.124	0.124	0.000	0.000	0.000	0.000
153	A	512	ASP	-1	-0.874	-0.932	57.908	-5.355	-5.355	0.000	0.000	0.000	0.000
154	A	513	PRO	0	0.007	-0.012	59.634	0.039	0.039	0.000	0.000	0.000	0.000
155	A	514	ILE	0	-0.038	-0.009	62.404	0.085	0.085	0.000	0.000	0.000	0.000
156	A	515	LYS	1	0.862	0.938	55.300	5.801	5.801	0.000	0.000	0.000	0.000
157	A	516	CYS	0	-0.078	-0.019	61.206	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	517	THR	0	-0.005	0.009	63.802	0.109	0.109	0.000	0.000	0.000	0.000
159	A	518	ALA	0	0.015	-0.010	65.996	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	519	SER	0	0.026	0.007	66.991	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	520	SER	0	0.085	0.032	62.490	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	521	LEU	0	-0.048	-0.004	61.550	-0.091	-0.091	0.000	0.000	0.000	0.000
163	A	522	ALA	0	0.035	0.016	62.062	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	523	GLU	-1	-0.912	-0.956	61.214	-5.112	-5.112	0.000	0.000	0.000	0.000
165	A	524	HIS	1	0.877	0.931	57.930	5.404	5.404	0.000	0.000	0.000	0.000
166	A	525	GLN	0	-0.024	-0.011	57.523	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	526	ALA	0	-0.001	0.004	58.502	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	527	ASN	0	-0.023	-0.018	55.459	0.029	0.029	0.000	0.000	0.000	0.000
169	A	528	LEU	0	0.024	0.009	52.097	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	529	ARG	1	0.838	0.877	53.765	5.366	5.366	0.000	0.000	0.000	0.000
171	A	530	MET	0	-0.003	0.003	54.612	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	531	CYS	0	-0.004	-0.010	50.116	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	532	CYS	0	-0.086	-0.034	49.742	-0.186	-0.186	0.000	0.000	0.000	0.000
174	A	533	GLU	-1	-0.814	-0.896	50.583	-5.856	-5.856	0.000	0.000	0.000	0.000
175	A	534	LEU	0	-0.041	-0.012	47.216	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	535	ALA	0	0.005	0.000	46.202	-0.132	-0.132	0.000	0.000	0.000	0.000
177	A	536	LEU	0	0.007	0.006	46.039	-0.177	-0.177	0.000	0.000	0.000	0.000
178	A	537	CYS	0	-0.024	0.000	47.560	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	538	LYS	1	0.817	0.895	43.468	7.139	7.139	0.000	0.000	0.000	0.000
180	A	539	VAL	0	0.018	0.018	42.382	-0.161	-0.161	0.000	0.000	0.000	0.000
181	A	540	VAL	0	0.038	0.041	43.597	-0.142	-0.142	0.000	0.000	0.000	0.000
182	A	541	ASN	0	-0.070	-0.053	45.375	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	542	SER	0	-0.024	-0.014	39.958	-0.169	-0.169	0.000	0.000	0.000	0.000
184	A	543	HIS	0	0.041	0.015	40.321	-0.358	-0.358	0.000	0.000	0.000	0.000
185	A	544	CYS	0	-0.042	-0.020	40.826	-0.147	-0.147	0.000	0.000	0.000	0.000
186	A	545	VAL	0	-0.063	-0.027	35.926	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	546	PHE	0	0.029	0.013	36.018	-0.282	-0.282	0.000	0.000	0.000	0.000
188	A	547	PRO	0	0.006	0.008	31.501	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	548	ARG	1	0.953	0.984	33.023	8.646	8.646	0.000	0.000	0.000	0.000
190	A	549	GLU	-1	-0.772	-0.901	28.484	-10.572	-10.572	0.000	0.000	0.000	0.000
191	A	550	LEU	0	-0.052	-0.007	31.720	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	551	LYS	1	0.846	0.911	33.920	7.964	7.964	0.000	0.000	0.000	0.000
193	A	552	GLU	-1	-0.767	-0.881	33.405	-9.391	-9.391	0.000	0.000	0.000	0.000
194	A	553	VAL	0	-0.028	-0.002	32.446	0.131	0.131	0.000	0.000	0.000	0.000
195	A	554	PHE	0	0.007	-0.009	35.593	0.168	0.168	0.000	0.000	0.000	0.000
196	A	555	ALA	0	0.056	0.036	39.024	0.227	0.227	0.000	0.000	0.000	0.000
197	A	556	SER	0	-0.032	-0.012	36.774	0.264	0.264	0.000	0.000	0.000	0.000
198	A	557	TRP	0	-0.043	-0.067	35.777	0.229	0.229	0.000	0.000	0.000	0.000
199	A	558	ARG	1	0.792	0.867	40.747	7.046	7.046	0.000	0.000	0.000	0.000
200	A	559	LEU	0	-0.002	-0.006	42.060	0.185	0.185	0.000	0.000	0.000	0.000
201	A	560	ARG	1	0.831	0.906	37.787	8.220	8.220	0.000	0.000	0.000	0.000
202	A	561	CYS	0	-0.034	-0.002	43.490	0.040	0.040	0.000	0.000	0.000	0.000
203	A	562	ALA	0	0.005	0.019	46.132	0.171	0.171	0.000	0.000	0.000	0.000
204	A	563	GLU	-1	-0.885	-0.934	46.412	-6.428	-6.428	0.000	0.000	0.000	0.000
205	A	564	ARG	1	0.774	0.841	43.569	7.063	7.063	0.000	0.000	0.000	0.000
206	A	565	GLY	0	-0.023	0.001	49.678	0.119	0.119	0.000	0.000	0.000	0.000
207	A	566	ARG	1	0.732	0.824	49.090	6.377	6.377	0.000	0.000	0.000	0.000
208	A	567	GLU	-1	-0.797	-0.884	47.951	-6.643	-6.643	0.000	0.000	0.000	0.000
209	A	568	ASP	-1	-0.734	-0.848	48.032	-6.414	-6.414	0.000	0.000	0.000	0.000
210	A	569	ILE	0	-0.021	-0.006	44.745	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	570	ALA	0	0.052	0.020	43.746	-0.142	-0.142	0.000	0.000	0.000	0.000
212	A	571	ASP	-1	-0.831	-0.887	44.150	-6.815	-6.815	0.000	0.000	0.000	0.000
213	A	572	ARG	1	0.750	0.845	45.814	6.424	6.424	0.000	0.000	0.000	0.000
214	A	573	LEU	0	-0.008	-0.014	39.662	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	574	ILE	0	-0.003	0.022	40.817	-0.217	-0.217	0.000	0.000	0.000	0.000
216	A	575	SER	0	0.001	-0.003	41.416	-0.182	-0.182	0.000	0.000	0.000	0.000
217	A	576	ALA	0	-0.027	-0.029	42.520	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	577	SER	0	-0.069	-0.057	37.350	-0.227	-0.227	0.000	0.000	0.000	0.000
219	A	578	LEU	0	0.012	-0.013	38.278	-0.162	-0.162	0.000	0.000	0.000	0.000
220	A	579	PHE	0	0.019	0.010	39.506	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	580	LEU	0	-0.004	-0.004	41.302	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	581	ARG	1	0.763	0.866	36.697	8.069	8.069	0.000	0.000	0.000	0.000
223	A	582	PHE	0	0.031	0.009	32.519	-0.353	-0.353	0.000	0.000	0.000	0.000
224	A	583	LEU	0	0.009	0.003	36.868	0.200	0.200	0.000	0.000	0.000	0.000
225	A	584	CYS	0	0.009	0.029	38.857	0.248	0.248	0.000	0.000	0.000	0.000
226	A	585	PRO	0	0.013	-0.002	37.738	0.065	0.065	0.000	0.000	0.000	0.000
227	A	586	ALA	0	-0.009	-0.004	36.274	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	587	ILE	0	0.003	0.013	37.743	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	588	MET	0	-0.026	-0.015	41.174	0.064	0.064	0.000	0.000	0.000	0.000
230	A	589	SER	0	-0.061	-0.034	37.375	0.047	0.047	0.000	0.000	0.000	0.000
231	A	590	PRO	0	0.067	0.037	36.373	-0.297	-0.297	0.000	0.000	0.000	0.000
232	A	591	SER	0	0.013	0.025	33.826	-0.216	-0.216	0.000	0.000	0.000	0.000
233	A	592	LEU	0	-0.050	-0.028	32.104	-0.355	-0.355	0.000	0.000	0.000	0.000
234	A	593	PHE	0	-0.009	-0.012	31.613	-0.216	-0.216	0.000	0.000	0.000	0.000
235	A	594	GLY	0	0.000	0.019	29.954	-0.144	-0.144	0.000	0.000	0.000	0.000
236	A	595	LEU	0	-0.029	-0.015	30.852	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	596	MET	0	-0.044	-0.015	34.085	0.129	0.129	0.000	0.000	0.000	0.000
238	A	597	GLN	0	-0.031	-0.016	29.341	-0.264	-0.264	0.000	0.000	0.000	0.000
239	A	598	GLU	-1	-0.883	-0.928	33.458	-8.867	-8.867	0.000	0.000	0.000	0.000
240	A	599	TYR	0	-0.020	-0.011	34.835	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	600	PRO	0	-0.010	-0.001	38.603	0.070	0.070	0.000	0.000	0.000	0.000
242	A	601	ASP	-1	-0.775	-0.848	42.057	-6.913	-6.913	0.000	0.000	0.000	0.000
243	A	602	GLU	-1	-0.898	-0.945	45.063	-6.697	-6.697	0.000	0.000	0.000	0.000
244	A	603	GLN	0	-0.021	-0.016	48.003	0.086	0.086	0.000	0.000	0.000	0.000
245	A	604	THR	0	0.024	-0.003	44.278	0.034	0.034	0.000	0.000	0.000	0.000
246	A	605	SER	0	-0.047	-0.052	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	606	ARG	1	0.825	0.907	45.628	6.124	6.124	0.000	0.000	0.000	0.000
248	A	607	THR	0	0.015	-0.022	48.731	0.076	0.076	0.000	0.000	0.000	0.000
249	A	608	LEU	0	0.004	0.003	42.317	0.025	0.025	0.000	0.000	0.000	0.000
250	A	609	THR	0	-0.066	-0.042	45.072	0.018	0.018	0.000	0.000	0.000	0.000
251	A	610	LEU	0	-0.048	-0.014	46.885	0.038	0.038	0.000	0.000	0.000	0.000
252	A	611	ILE	0	0.053	0.020	46.930	0.037	0.037	0.000	0.000	0.000	0.000
253	A	612	ALA	0	0.011	0.004	44.472	0.018	0.018	0.000	0.000	0.000	0.000
254	A	613	LYS	1	0.841	0.921	46.207	6.339	6.339	0.000	0.000	0.000	0.000
255	A	614	VAL	0	0.013	0.004	49.040	0.076	0.076	0.000	0.000	0.000	0.000
256	A	615	ILE	0	0.010	0.018	45.385	0.043	0.043	0.000	0.000	0.000	0.000
257	A	616	GLN	0	0.029	0.005	44.821	-0.151	-0.151	0.000	0.000	0.000	0.000
258	A	617	ASN	0	-0.069	-0.039	47.656	0.100	0.100	0.000	0.000	0.000	0.000
259	A	618	LEU	0	0.030	0.012	50.002	0.059	0.059	0.000	0.000	0.000	0.000
260	A	619	ALA	0	0.015	0.016	46.280	0.047	0.047	0.000	0.000	0.000	0.000
261	A	620	ASN	0	-0.061	-0.018	48.370	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	621	PHE	0	-0.061	-0.017	49.868	0.100	0.100	0.000	0.000	0.000	0.000
263	A	622	SER	0	-0.042	-0.016	53.361	0.089	0.089	0.000	0.000	0.000	0.000
264	A	623	LYS	1	0.847	0.903	55.173	5.225	5.225	0.000	0.000	0.000	0.000
265	A	624	PHE	0	0.035	0.024	53.016	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	625	THR	0	-0.021	-0.024	58.237	0.136	0.136	0.000	0.000	0.000	0.000
267	A	626	SER	0	-0.005	-0.029	61.113	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	627	LYS	1	0.877	0.942	57.628	5.555	5.555	0.000	0.000	0.000	0.000
269	A	628	GLU	-1	-0.797	-0.895	53.545	-6.170	-6.170	0.000	0.000	0.000	0.000
270	A	629	ASP	-1	-0.895	-0.933	57.429	-5.116	-5.116	0.000	0.000	0.000	0.000
271	A	630	PHE	0	-0.005	-0.003	54.533	0.022	0.022	0.000	0.000	0.000	0.000
272	A	631	LEU	0	0.037	0.022	53.588	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	632	GLY	0	-0.019	-0.012	58.013	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	633	PHE	0	-0.021	-0.021	57.607	0.043	0.043	0.000	0.000	0.000	0.000
275	A	634	MET	0	0.024	0.025	54.381	0.046	0.046	0.000	0.000	0.000	0.000
276	A	635	ASN	0	-0.018	-0.028	57.761	-0.150	-0.150	0.000	0.000	0.000	0.000
277	A	636	GLU	-1	-0.790	-0.869	59.678	-5.348	-5.348	0.000	0.000	0.000	0.000
278	A	637	PHE	0	0.016	-0.001	51.887	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	638	LEU	0	-0.047	-0.025	53.486	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	639	GLU	-1	-0.856	-0.930	56.385	-5.208	-5.208	0.000	0.000	0.000	0.000
281	A	640	LEU	0	-0.097	-0.027	57.707	0.044	0.044	0.000	0.000	0.000	0.000
282	A	641	GLU	-1	-0.788	-0.885	53.358	-5.963	-5.963	0.000	0.000	0.000	0.000
283	A	642	TRP	0	-0.026	0.001	53.574	-0.149	-0.149	0.000	0.000	0.000	0.000
284	A	643	GLY	0	0.009	0.001	53.632	-0.089	-0.089	0.000	0.000	0.000	0.000
285	A	644	SER	0	0.004	-0.027	51.468	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	645	MET	0	-0.017	0.011	46.910	-0.205	-0.205	0.000	0.000	0.000	0.000
287	A	646	GLN	0	-0.015	-0.009	48.757	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	647	GLN	0	-0.035	-0.019	49.566	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	648	PHE	0	0.030	0.030	41.711	-0.127	-0.127	0.000	0.000	0.000	0.000
290	A	649	LEU	0	-0.012	-0.027	44.138	-0.192	-0.192	0.000	0.000	0.000	0.000
291	A	650	TYR	0	0.008	0.012	44.953	-0.134	-0.134	0.000	0.000	0.000	0.000
292	A	651	GLU	-1	-0.887	-0.948	44.695	-6.938	-6.938	0.000	0.000	0.000	0.000
293	A	652	ILE	0	-0.049	-0.022	40.274	-0.181	-0.181	0.000	0.000	0.000	0.000
294	A	653	SER	0	-0.015	-0.011	40.326	-0.201	-0.201	0.000	0.000	0.000	0.000
295	A	654	ASN	0	-0.044	-0.023	42.568	0.072	0.072	0.000	0.000	0.000	0.000
296	A	655	LEU	0	0.001	0.004	37.908	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	656	ASP	-1	-0.831	-0.909	41.577	-7.418	-7.418	0.000	0.000	0.000	0.000
298	A	657	THR	0	-0.043	-0.025	38.285	0.075	0.075	0.000	0.000	0.000	0.000
299	A	658	LEU	0	-0.009	-0.014	40.010	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	659	THR	0	-0.040	-0.012	35.835	0.023	0.023	0.000	0.000	0.000	0.000
301	A	660	ASN	0	-0.046	-0.014	31.440	0.274	0.274	0.000	0.000	0.000	0.000
302	A	661	SER	0	-0.091	-0.047	32.776	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	662	SER	0	-0.055	-0.022	29.708	-0.109	-0.109	0.000	0.000	0.000	0.000
304	A	663	SER	0	0.006	-0.012	24.607	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	664	PHE	0	-0.047	-0.014	22.380	-0.570	-0.570	0.000	0.000	0.000	0.000
306	A	665	GLU	-1	-0.842	-0.907	22.304	-13.253	-13.253	0.000	0.000	0.000	0.000
307	A	666	GLY	0	-0.043	-0.040	21.306	0.245	0.245	0.000	0.000	0.000	0.000
308	A	667	TYR	0	-0.071	-0.030	12.130	-0.697	-0.697	0.000	0.000	0.000	0.000
309	A	668	ILE	0	0.081	0.054	16.672	0.456	0.456	0.000	0.000	0.000	0.000
310	A	669	ASP	-1	-0.873	-0.950	11.445	-27.170	-27.170	0.000	0.000	0.000	0.000
311	A	670	LEU	0	0.065	0.015	12.309	-0.403	-0.403	0.000	0.000	0.000	0.000
312	A	671	GLY	0	0.004	0.002	9.775	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	672	ARG	1	0.805	0.885	10.735	21.765	21.765	0.000	0.000	0.000	0.000
314	A	673	GLU	-1	-0.857	-0.923	13.175	-15.917	-15.917	0.000	0.000	0.000	0.000
315	A	674	LEU	0	-0.023	-0.006	12.168	0.900	0.900	0.000	0.000	0.000	0.000
316	A	675	SER	0	-0.023	-0.023	12.138	1.075	1.075	0.000	0.000	0.000	0.000
317	A	676	THR	0	-0.003	-0.005	14.042	1.118	1.118	0.000	0.000	0.000	0.000
318	A	677	LEU	0	0.012	0.003	17.584	0.933	0.933	0.000	0.000	0.000	0.000
319	A	678	HIS	0	-0.055	-0.033	15.974	0.552	0.552	0.000	0.000	0.000	0.000
320	A	679	ALA	0	0.005	0.006	17.924	0.892	0.892	0.000	0.000	0.000	0.000
321	A	680	LEU	0	0.032	0.012	19.616	0.791	0.791	0.000	0.000	0.000	0.000
322	A	681	LEU	0	-0.017	-0.012	20.748	0.796	0.796	0.000	0.000	0.000	0.000
323	A	682	TRP	0	-0.047	-0.022	20.539	0.457	0.457	0.000	0.000	0.000	0.000
324	A	683	GLU	-1	-0.958	-0.973	22.646	-11.610	-11.610	0.000	0.000	0.000	0.000
325	A	684	VAL	0	-0.012	-0.008	25.511	0.613	0.613	0.000	0.000	0.000	0.000
326	A	685	LEU	0	0.000	-0.010	24.169	0.504	0.504	0.000	0.000	0.000	0.000
327	A	686	PRO	0	-0.048	-0.028	26.563	0.437	0.437	0.000	0.000	0.000	0.000
328	A	687	GLN	0	-0.038	-0.010	29.714	0.631	0.631	0.000	0.000	0.000	0.000
329	A	688	LEU	0	-0.015	0.011	28.736	0.301	0.301	0.000	0.000	0.000	0.000
330	A	689	SER	0	-0.004	-0.023	32.641	0.013	0.013	0.000	0.000	0.000	0.000
331	A	690	LYS	1	0.992	0.976	33.879	8.265	8.265	0.000	0.000	0.000	0.000
332	A	691	GLU	-1	-0.852	-0.917	34.365	-8.514	-8.514	0.000	0.000	0.000	0.000
333	A	692	ALA	0	-0.053	-0.017	32.720	-0.105	-0.105	0.000	0.000	0.000	0.000
334	A	693	LEU	0	0.022	0.004	28.523	-0.279	-0.279	0.000	0.000	0.000	0.000
335	A	694	LEU	0	-0.038	-0.010	29.649	-0.279	-0.279	0.000	0.000	0.000	0.000
336	A	695	LYS	1	0.939	0.957	31.066	8.653	8.653	0.000	0.000	0.000	0.000
337	A	696	LEU	0	0.019	0.025	26.418	-0.151	-0.151	0.000	0.000	0.000	0.000
338	A	697	GLY	0	0.033	0.019	26.026	-0.518	-0.518	0.000	0.000	0.000	0.000
339	A	698	PRO	0	-0.043	-0.023	22.255	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	699	LEU	0	0.036	0.034	20.897	-0.599	-0.599	0.000	0.000	0.000	0.000
341	A	700	PRO	0	0.047	0.006	21.447	-0.619	-0.619	0.000	0.000	0.000	0.000
342	A	701	ARG	1	0.918	0.972	20.078	14.236	14.236	0.000	0.000	0.000	0.000
343	A	702	LEU	0	0.017	0.010	17.252	-0.565	-0.565	0.000	0.000	0.000	0.000
344	A	703	LEU	0	0.033	0.019	16.957	-1.130	-1.130	0.000	0.000	0.000	0.000
345	A	704	SER	0	0.010	0.011	18.075	-0.387	-0.387	0.000	0.000	0.000	0.000
346	A	705	ASP	-1	-0.932	-0.969	15.854	-17.313	-17.313	0.000	0.000	0.000	0.000
347	A	706	ILE	0	0.014	0.013	12.849	-1.098	-1.098	0.000	0.000	0.000	0.000
348	A	707	SER	0	0.018	-0.002	13.967	-1.195	-1.195	0.000	0.000	0.000	0.000
349	A	708	THR	0	-0.127	-0.065	15.993	0.072	0.072	0.000	0.000	0.000	0.000
350	A	709	ALA	0	0.025	0.000	10.429	-0.048	-0.048	0.000	0.000	0.000	0.000
351	A	710	LEU	0	-0.021	-0.001	11.575	-1.074	-1.074	0.000	0.000	0.000	0.000
352	A	711	ARG	1	0.887	0.953	12.937	15.988	15.988	0.000	0.000	0.000	0.000
353	A	712	ASN	0	-0.065	-0.029	14.285	1.537	1.537	0.000	0.000	0.000	0.000
354	A	713	PRO	0	0.020	0.002	11.123	-0.876	-0.876	0.000	0.000	0.000	0.000
355	A	714	ASN	0	-0.024	-0.002	9.603	-4.145	-4.145	0.000	0.000	0.000	0.000
356	A	715	ILE	0	0.016	0.011	11.066	1.588	1.588	0.000	0.000	0.000	0.000
357	A	716	GLN	0	-0.045	-0.017	5.599	-3.677	-3.677	0.000	0.000	0.000	0.000
358	A	717	ARG	1	0.956	0.965	9.865	18.884	18.884	0.000	0.000	0.000	0.000
359	A	718	GLN	0	-0.082	-0.044	6.205	1.918	1.918	0.000	0.000	0.000	0.000
360	A	719	PRO	-1	-0.846	-0.898	8.313	-34.066	-34.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:237:PRO)