FMO DATABASE

FMODB ID: GN1Q1

Calculation Name: 4F43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F43

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CWV1

Base Structure: X-ray

Registration Date: 2023-06-20

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4536963.17529
FMO2-HF: Nuclear repulsion	4409996.135005
FMO2-HF: Total energy	-126967.040284
FMO2-MP2: Total energy	-127335.288444

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:102:ASP)

Summations of interaction energy for fragment #1(A:102:ASP)

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.
-86.073	-76.552	20.536	-13.706	-16.349	0.129

Interaction energy analysis for fragmet #1(A:102:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.951

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	104	PRO	0	0.007	0.029	3.635	-5.674	-3.502	0.004	-0.863	-1.313	0.004
4	A	105	LYS	1	0.884	0.920	3.658	-30.652	-30.065	0.012	-0.194	-0.405	-0.001
5	A	106	THR	0	-0.004	0.000	5.249	-1.318	-1.218	-0.001	-0.002	-0.098	0.000
6	A	107	GLY	0	0.016	0.003	8.630	0.512	0.512	0.000	0.000	0.000	0.000
7	A	108	VAL	0	0.001	0.000	10.613	-0.280	-0.280	0.000	0.000	0.000	0.000
8	A	109	ALA	0	0.018	0.018	14.018	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	110	THR	0	0.050	0.010	15.774	-0.588	-0.588	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.015	-0.023	19.003	-1.127	-1.127	0.000	0.000	0.000	0.000
11	A	112	ILE	0	-0.091	-0.055	18.321	-0.859	-0.859	0.000	0.000	0.000	0.000
12	A	113	VAL	0	0.056	0.026	18.876	-0.567	-0.567	0.000	0.000	0.000	0.000
13	A	114	GLU	-1	-0.851	-0.913	21.612	12.149	12.149	0.000	0.000	0.000	0.000
14	A	115	LYS	1	0.771	0.865	23.702	-13.620	-13.620	0.000	0.000	0.000	0.000
15	A	116	ILE	0	-0.056	-0.024	22.244	-0.437	-0.437	0.000	0.000	0.000	0.000
16	A	117	GLU	-1	-0.912	-0.958	24.645	11.987	11.987	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.903	0.951	27.625	-11.223	-11.223	0.000	0.000	0.000	0.000
18	A	119	ALA	0	-0.069	-0.032	29.158	-0.379	-0.379	0.000	0.000	0.000	0.000
19	A	120	GLU	-1	-0.932	-0.961	29.019	10.608	10.608	0.000	0.000	0.000	0.000
20	A	121	PHE	0	-0.031	-0.009	31.434	-0.300	-0.300	0.000	0.000	0.000	0.000
21	A	122	ASN	0	0.004	0.006	33.173	-0.219	-0.219	0.000	0.000	0.000	0.000
22	A	123	THR	0	-0.017	-0.008	36.566	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	124	ALA	0	0.007	0.002	38.737	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	125	GLY	0	0.021	0.015	36.037	0.179	0.179	0.000	0.000	0.000	0.000
25	A	126	ARG	1	0.919	0.951	32.213	-9.635	-9.635	0.000	0.000	0.000	0.000
26	A	127	LYS	1	1.017	1.009	30.068	-10.141	-10.141	0.000	0.000	0.000	0.000
27	A	128	PRO	0	0.029	0.033	26.211	0.093	0.093	0.000	0.000	0.000	0.000
28	A	129	THR	0	0.020	-0.012	25.425	0.485	0.485	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.000	-0.001	22.156	0.453	0.453	0.000	0.000	0.000	0.000
30	A	131	LEU	0	0.008	0.000	21.258	0.680	0.680	0.000	0.000	0.000	0.000
31	A	132	LEU	0	0.059	0.028	20.678	0.623	0.623	0.000	0.000	0.000	0.000
32	A	133	ARG	1	0.842	0.900	18.607	-15.710	-15.710	0.000	0.000	0.000	0.000
33	A	134	ILE	0	-0.027	-0.016	16.270	1.016	1.016	0.000	0.000	0.000	0.000
34	A	135	ALA	0	-0.007	0.001	15.752	1.416	1.416	0.000	0.000	0.000	0.000
35	A	136	ASP	-1	-0.880	-0.943	16.077	16.939	16.939	0.000	0.000	0.000	0.000
36	A	137	PHE	0	-0.045	-0.025	10.761	1.452	1.452	0.000	0.000	0.000	0.000
37	A	138	ILE	0	-0.017	-0.023	11.407	2.147	2.147	0.000	0.000	0.000	0.000
38	A	139	ALA	0	0.007	0.014	11.400	1.825	1.825	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.008	-0.005	12.266	0.723	0.723	0.000	0.000	0.000	0.000
40	A	141	MET	0	-0.029	-0.011	6.344	0.275	0.275	0.000	0.000	0.000	0.000
41	A	142	ASN	0	-0.065	-0.034	7.080	4.985	4.985	0.000	0.000	0.000	0.000
42	A	143	GLY	0	-0.017	-0.010	7.526	-2.502	-2.502	0.000	0.000	0.000	0.000
43	A	144	MET	0	-0.047	-0.007	5.421	0.098	0.098	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.826	-0.918	3.492	48.890	49.625	0.040	-0.272	-0.504	0.001
45	A	146	ALA	0	-0.023	0.014	3.919	6.535	6.854	0.011	-0.103	-0.227	0.000
46	A	147	LYS	1	0.996	0.958	2.970	-60.092	-57.869	0.149	-1.052	-1.319	0.010
47	A	148	GLN	0	-0.019	-0.005	6.047	-5.101	-5.101	0.000	0.000	0.000	0.000
48	A	149	ASP	-1	-0.832	-0.919	8.901	27.767	27.767	0.000	0.000	0.000	0.000
49	A	150	MET	0	-0.037	-0.003	2.400	-9.202	-8.078	3.146	-1.778	-2.491	0.027
50	A	151	GLN	0	-0.050	-0.045	8.319	-1.336	-1.336	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.031	0.025	11.181	-2.290	-2.290	0.000	0.000	0.000	0.000
52	A	153	LEU	0	-0.004	0.005	10.351	-2.053	-2.053	0.000	0.000	0.000	0.000
53	A	154	TRP	0	-0.020	-0.017	11.711	-1.884	-1.884	0.000	0.000	0.000	0.000
54	A	155	ASP	-1	-0.831	-0.901	13.467	19.524	19.524	0.000	0.000	0.000	0.000
55	A	156	ALA	0	-0.023	-0.010	16.135	-1.587	-1.587	0.000	0.000	0.000	0.000
56	A	157	GLU	-1	-0.754	-0.825	15.647	16.564	16.564	0.000	0.000	0.000	0.000
57	A	158	ILE	0	-0.062	-0.033	17.026	-1.248	-1.248	0.000	0.000	0.000	0.000
58	A	159	ALA	0	-0.031	-0.013	19.152	-1.038	-1.038	0.000	0.000	0.000	0.000
59	A	160	ILE	0	-0.038	-0.004	20.375	-1.024	-1.024	0.000	0.000	0.000	0.000
60	A	161	MET	0	-0.059	-0.007	19.441	-1.168	-1.168	0.000	0.000	0.000	0.000
61	A	162	ASN	0	0.022	0.002	24.164	-0.412	-0.412	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.047	0.034	26.096	-0.264	-0.264	0.000	0.000	0.000	0.000
63	A	164	ARG	1	0.840	0.899	27.327	-11.103	-11.103	0.000	0.000	0.000	0.000
64	A	165	ALA	0	0.053	0.034	29.409	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	166	GLN	0	0.131	0.047	27.225	0.211	0.211	0.000	0.000	0.000	0.000
66	A	167	THR	0	0.019	0.010	26.417	0.472	0.472	0.000	0.000	0.000	0.000
67	A	168	THR	0	-0.018	0.000	26.501	0.237	0.237	0.000	0.000	0.000	0.000
68	A	169	ILE	0	0.071	0.035	22.330	0.387	0.387	0.000	0.000	0.000	0.000
69	A	170	ILE	0	0.029	0.020	22.120	0.736	0.736	0.000	0.000	0.000	0.000
70	A	171	SER	0	-0.056	-0.041	21.808	0.521	0.521	0.000	0.000	0.000	0.000
71	A	172	TYR	0	-0.023	-0.032	21.334	0.144	0.144	0.000	0.000	0.000	0.000
72	A	173	ILE	0	0.043	0.039	16.959	0.729	0.729	0.000	0.000	0.000	0.000
73	A	174	THR	0	-0.074	-0.035	17.332	1.033	1.033	0.000	0.000	0.000	0.000
74	A	175	LYS	1	0.903	0.951	18.078	-13.107	-13.107	0.000	0.000	0.000	0.000
75	A	176	TYR	0	0.005	-0.028	14.642	0.032	0.032	0.000	0.000	0.000	0.000
76	A	177	ARG	1	0.864	0.908	12.476	-21.785	-21.785	0.000	0.000	0.000	0.000
77	A	178	ASN	0	-0.046	-0.031	13.416	1.564	1.564	0.000	0.000	0.000	0.000
78	A	179	ALA	0	0.049	0.035	14.931	0.129	0.129	0.000	0.000	0.000	0.000
79	A	180	ILE	0	0.013	-0.002	8.658	0.464	0.464	0.000	0.000	0.000	0.000
80	A	181	ARG	1	0.807	0.884	10.100	-20.533	-20.533	0.000	0.000	0.000	0.000
81	A	182	GLU	-1	-0.868	-0.901	11.902	17.348	17.348	0.000	0.000	0.000	0.000
82	A	183	ALA	0	-0.048	-0.010	10.850	-0.350	-0.350	0.000	0.000	0.000	0.000
83	A	184	PHE	0	-0.036	-0.019	5.992	0.855	0.855	0.000	0.000	0.000	0.000
84	A	185	GLY	0	0.084	0.040	8.092	-0.519	-0.519	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.882	-0.930	8.656	24.955	24.955	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.940	-0.983	5.121	31.621	31.655	-0.001	-0.003	-0.030	0.000
87	A	188	HIS	0	0.027	0.016	1.972	-16.511	-15.629	6.863	-3.436	-4.308	0.034
88	A	189	PRO	0	-0.020	-0.027	1.803	-19.561	-18.394	10.314	-5.935	-5.545	0.054
89	A	190	MET	0	0.058	0.047	4.574	-8.968	-8.790	-0.001	-0.068	-0.109	0.000
90	A	191	LEU	0	-0.037	0.006	7.045	-6.634	-6.634	0.000	0.000	0.000	0.000
91	A	192	LYS	1	0.848	0.924	7.079	-37.487	-37.487	0.000	0.000	0.000	0.000
92	A	193	ILE	0	0.002	0.022	7.082	-1.611	-1.611	0.000	0.000	0.000	0.000
93	A	194	ALA	0	0.040	0.006	10.447	-2.851	-2.851	0.000	0.000	0.000	0.000
94	A	195	THR	0	-0.056	-0.025	12.415	-1.333	-1.333	0.000	0.000	0.000	0.000
95	A	196	GLY	0	-0.005	0.001	15.414	-0.259	-0.259	0.000	0.000	0.000	0.000
96	A	197	ASP	-1	-0.802	-0.921	18.963	14.613	14.613	0.000	0.000	0.000	0.000
97	A	198	ALA	0	0.005	-0.005	20.795	-0.505	-0.505	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.017	0.013	22.189	-0.556	-0.556	0.000	0.000	0.000	0.000
99	A	200	MET	0	-0.032	0.000	22.166	-0.718	-0.718	0.000	0.000	0.000	0.000
100	A	201	TYR	0	-0.023	-0.024	19.622	-0.342	-0.342	0.000	0.000	0.000	0.000
101	A	202	ASP	-1	-0.814	-0.887	25.227	11.705	11.705	0.000	0.000	0.000	0.000
102	A	203	GLU	-1	-0.820	-0.892	27.944	9.472	9.472	0.000	0.000	0.000	0.000
103	A	204	ALA	0	-0.038	-0.022	27.619	-0.425	-0.425	0.000	0.000	0.000	0.000
104	A	205	ARG	1	0.843	0.902	26.849	-11.982	-11.982	0.000	0.000	0.000	0.000
105	A	206	ARG	1	0.824	0.883	30.528	-9.590	-9.590	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.050	0.019	33.127	-0.374	-0.374	0.000	0.000	0.000	0.000
107	A	208	LYS	1	0.818	0.921	31.546	-10.183	-10.183	0.000	0.000	0.000	0.000
108	A	209	MET	0	0.032	0.002	33.901	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	210	GLU	-1	-0.836	-0.872	36.345	8.322	8.322	0.000	0.000	0.000	0.000
110	A	211	LYS	1	0.925	0.966	35.199	-9.417	-9.417	0.000	0.000	0.000	0.000
111	A	212	ILE	0	0.001	-0.008	35.992	-0.216	-0.216	0.000	0.000	0.000	0.000
112	A	213	ALA	0	0.036	0.022	40.057	-0.227	-0.227	0.000	0.000	0.000	0.000
113	A	214	ASN	0	-0.042	-0.042	42.289	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.858	0.926	41.677	-7.903	-7.903	0.000	0.000	0.000	0.000
115	A	216	HIS	0	-0.013	-0.020	42.417	-0.212	-0.212	0.000	0.000	0.000	0.000
116	A	217	GLY	0	-0.032	0.006	45.958	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	218	ALA	0	-0.055	-0.026	48.232	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	219	LEU	0	-0.020	0.006	47.610	0.075	0.075	0.000	0.000	0.000	0.000
119	A	220	ILE	0	0.006	0.012	47.782	-0.122	-0.122	0.000	0.000	0.000	0.000
120	A	221	THR	0	0.024	0.002	51.298	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	222	PHE	0	-0.006	0.003	49.359	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.865	-0.946	54.005	5.456	5.456	0.000	0.000	0.000	0.000
123	A	224	ASN	0	-0.016	-0.004	56.953	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	225	TYR	0	-0.014	-0.040	53.652	0.052	0.052	0.000	0.000	0.000	0.000
125	A	226	ARG	1	0.871	0.924	55.088	-5.357	-5.357	0.000	0.000	0.000	0.000
126	A	227	GLN	0	0.032	0.016	57.702	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	228	VAL	0	0.039	0.032	51.306	0.013	0.013	0.000	0.000	0.000	0.000
128	A	229	LEU	0	0.019	0.008	51.790	0.061	0.061	0.000	0.000	0.000	0.000
129	A	230	LYS	1	0.816	0.895	54.317	-5.400	-5.400	0.000	0.000	0.000	0.000
130	A	231	ILE	0	0.065	0.033	53.480	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	232	CYS	0	-0.043	-0.007	50.874	0.087	0.087	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.793	-0.900	52.610	5.593	5.593	0.000	0.000	0.000	0.000
133	A	234	ASP	-1	-0.809	-0.876	55.033	5.426	5.426	0.000	0.000	0.000	0.000
134	A	235	CYS	0	-0.056	-0.024	51.607	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	236	LEU	0	-0.039	-0.015	50.344	0.069	0.069	0.000	0.000	0.000	0.000
136	A	237	LYS	1	0.735	0.844	53.124	-5.567	-5.567	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.039	0.040	53.082	-0.110	-0.110	0.000	0.000	0.000	0.000
138	A	239	SER	0	0.027	0.004	53.793	0.015	0.015	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.845	-0.919	49.183	6.655	6.655	0.000	0.000	0.000	0.000
140	A	241	PRO	0	0.039	0.001	46.292	0.023	0.023	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.017	0.014	44.123	0.149	0.149	0.000	0.000	0.000	0.000
142	A	243	MET	0	0.009	0.008	46.598	0.063	0.063	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.019	0.003	48.428	0.007	0.007	0.000	0.000	0.000	0.000
144	A	245	GLY	0	0.018	0.008	45.054	0.039	0.039	0.000	0.000	0.000	0.000
145	A	246	ILE	0	0.001	-0.009	45.437	0.096	0.096	0.000	0.000	0.000	0.000
146	A	247	GLY	0	0.039	0.012	46.840	0.006	0.006	0.000	0.000	0.000	0.000
147	A	248	LEU	0	-0.013	-0.018	44.867	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	249	ILE	0	-0.069	-0.028	42.085	0.059	0.059	0.000	0.000	0.000	0.000
149	A	250	GLY	0	-0.015	-0.008	44.892	0.024	0.024	0.000	0.000	0.000	0.000
150	A	251	MET	0	-0.059	-0.015	48.016	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	252	THR	0	0.013	-0.006	44.723	0.021	0.021	0.000	0.000	0.000	0.000
152	A	253	GLY	0	0.059	0.031	44.207	0.086	0.086	0.000	0.000	0.000	0.000
153	A	254	ARG	1	0.774	0.900	39.875	-7.499	-7.499	0.000	0.000	0.000	0.000
154	A	255	ALA	0	-0.042	-0.029	36.499	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	256	PRO	0	0.036	0.002	37.865	0.014	0.014	0.000	0.000	0.000	0.000
156	A	257	TYR	0	-0.036	-0.024	30.651	0.025	0.025	0.000	0.000	0.000	0.000
157	A	258	GLU	-1	-0.714	-0.848	35.265	8.756	8.756	0.000	0.000	0.000	0.000
158	A	259	VAL	0	-0.019	-0.011	36.873	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	260	PHE	0	-0.009	-0.010	38.742	-0.117	-0.117	0.000	0.000	0.000	0.000
160	A	261	THR	0	-0.044	-0.024	34.639	0.021	0.021	0.000	0.000	0.000	0.000
161	A	262	GLN	0	-0.029	-0.017	31.254	0.132	0.132	0.000	0.000	0.000	0.000
162	A	263	ALA	0	0.026	0.041	36.563	0.045	0.045	0.000	0.000	0.000	0.000
163	A	264	GLU	-1	-0.915	-0.925	37.823	8.164	8.164	0.000	0.000	0.000	0.000
164	A	265	PHE	0	-0.044	-0.017	41.447	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	266	SER	0	0.006	0.002	44.303	-0.098	-0.098	0.000	0.000	0.000	0.000
166	A	267	PRO	0	-0.007	-0.010	46.919	0.000	0.000	0.000	0.000	0.000	0.000
167	A	268	ALA	0	0.052	0.040	48.869	0.064	0.064	0.000	0.000	0.000	0.000
168	A	269	PRO	0	0.006	-0.010	50.082	-0.131	-0.131	0.000	0.000	0.000	0.000
169	A	270	TYR	0	0.027	0.016	52.800	0.064	0.064	0.000	0.000	0.000	0.000
170	A	271	GLY	0	0.008	0.014	54.989	-0.132	-0.132	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.870	0.914	56.500	-5.298	-5.298	0.000	0.000	0.000	0.000
172	A	273	GLY	0	0.046	0.032	56.652	0.055	0.055	0.000	0.000	0.000	0.000
173	A	274	VAL	0	0.019	0.015	54.356	0.076	0.076	0.000	0.000	0.000	0.000
174	A	275	SER	0	0.013	0.007	52.860	-0.169	-0.169	0.000	0.000	0.000	0.000
175	A	276	LYS	1	0.936	0.980	54.573	-5.232	-5.232	0.000	0.000	0.000	0.000
176	A	277	TRP	0	-0.001	-0.016	54.090	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	278	SER	0	0.003	-0.011	49.517	0.015	0.015	0.000	0.000	0.000	0.000
178	A	279	ILE	0	-0.043	-0.010	46.274	-0.107	-0.107	0.000	0.000	0.000	0.000
179	A	280	LEU	0	0.015	0.018	44.192	0.085	0.085	0.000	0.000	0.000	0.000
180	A	281	PHE	0	-0.001	-0.022	37.318	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	282	ASN	0	-0.017	-0.007	36.095	0.249	0.249	0.000	0.000	0.000	0.000
182	A	283	GLY	0	0.135	0.064	34.914	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	284	GLN	0	-0.057	-0.024	33.284	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	285	ALA	0	0.052	0.031	31.066	0.302	0.302	0.000	0.000	0.000	0.000
185	A	286	LYS	1	0.884	0.916	28.015	-10.452	-10.452	0.000	0.000	0.000	0.000
186	A	287	THR	0	0.049	0.028	28.240	0.324	0.324	0.000	0.000	0.000	0.000
187	A	288	LYS	1	0.885	0.933	22.860	-12.665	-12.665	0.000	0.000	0.000	0.000
188	A	289	GLN	0	0.014	0.020	23.564	0.346	0.346	0.000	0.000	0.000	0.000
189	A	290	GLY	0	0.035	0.024	24.892	0.275	0.275	0.000	0.000	0.000	0.000
190	A	291	GLU	-1	-0.879	-0.947	25.990	10.818	10.818	0.000	0.000	0.000	0.000
191	A	292	GLY	0	0.006	0.008	28.126	-0.364	-0.364	0.000	0.000	0.000	0.000
192	A	293	THR	0	-0.064	-0.031	28.412	-0.189	-0.189	0.000	0.000	0.000	0.000
193	A	294	LYS	1	0.924	0.953	31.351	-8.902	-8.902	0.000	0.000	0.000	0.000
194	A	295	PHE	0	-0.008	-0.012	27.418	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	296	GLY	0	0.061	0.040	31.207	0.017	0.017	0.000	0.000	0.000	0.000
196	A	297	ILE	0	-0.043	-0.011	33.310	-0.216	-0.216	0.000	0.000	0.000	0.000
197	A	298	THR	0	0.033	0.016	36.154	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	299	TYR	0	-0.083	-0.052	37.710	-0.168	-0.168	0.000	0.000	0.000	0.000
199	A	300	GLU	-1	-0.850	-0.909	41.667	6.459	6.459	0.000	0.000	0.000	0.000
200	A	301	ILE	0	-0.058	-0.019	42.422	0.073	0.073	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.038	0.026	45.615	-0.132	-0.132	0.000	0.000	0.000	0.000
202	A	303	VAL	0	-0.018	0.003	47.883	0.143	0.143	0.000	0.000	0.000	0.000
203	A	304	LEU	0	-0.001	-0.005	50.117	-0.129	-0.129	0.000	0.000	0.000	0.000
204	A	305	THR	0	-0.041	-0.035	52.790	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.853	0.932	54.003	-5.336	-5.336	0.000	0.000	0.000	0.000
206	A	307	SER	0	0.038	0.000	52.407	0.028	0.028	0.000	0.000	0.000	0.000
207	A	308	GLU	-1	-0.808	-0.913	52.840	5.669	5.669	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.022	-0.007	54.712	0.002	0.002	0.000	0.000	0.000	0.000
209	A	310	VAL	0	0.029	0.017	48.707	0.058	0.058	0.000	0.000	0.000	0.000
210	A	311	LEU	0	0.014	0.002	49.192	0.115	0.115	0.000	0.000	0.000	0.000
211	A	312	ALA	0	-0.014	0.003	50.596	0.068	0.068	0.000	0.000	0.000	0.000
212	A	313	ALA	0	-0.003	-0.007	50.940	0.041	0.041	0.000	0.000	0.000	0.000
213	A	314	TYR	0	0.001	-0.033	42.046	0.034	0.034	0.000	0.000	0.000	0.000
214	A	315	LYS	1	0.855	0.914	47.217	-6.420	-6.420	0.000	0.000	0.000	0.000
215	A	316	ARG	1	0.858	0.915	49.199	-5.989	-5.989	0.000	0.000	0.000	0.000
216	A	317	LEU	0	-0.026	0.002	43.871	0.041	0.041	0.000	0.000	0.000	0.000
217	A	318	ARG	1	0.819	0.898	40.148	-7.675	-7.675	0.000	0.000	0.000	0.000
218	A	319	GLU	-1	-0.882	-0.922	44.742	6.563	6.563	0.000	0.000	0.000	0.000
219	A	320	SER	0	-0.019	0.005	46.307	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	321	GLY	0	0.038	0.004	45.457	0.123	0.123	0.000	0.000	0.000	0.000
221	A	322	GLN	0	0.029	-0.009	40.566	0.011	0.011	0.000	0.000	0.000	0.000
222	A	323	GLY	0	0.034	0.022	41.838	0.192	0.192	0.000	0.000	0.000	0.000
223	A	324	LYS	1	0.898	0.937	40.506	-7.473	-7.473	0.000	0.000	0.000	0.000
224	A	325	LEU	0	-0.040	0.002	37.903	0.184	0.184	0.000	0.000	0.000	0.000
225	A	326	TRP	0	0.002	-0.017	37.536	0.130	0.130	0.000	0.000	0.000	0.000
226	A	327	HIS	0	-0.028	-0.016	36.553	0.111	0.111	0.000	0.000	0.000	0.000
227	A	328	GLY	0	-0.014	0.003	33.461	0.042	0.042	0.000	0.000	0.000	0.000
228	A	329	MET	0	-0.001	0.034	31.829	0.329	0.329	0.000	0.000	0.000	0.000
229	A	330	SER	0	0.008	-0.005	27.544	0.188	0.188	0.000	0.000	0.000	0.000
230	A	331	ILE	0	0.036	-0.004	27.291	-0.354	-0.354	0.000	0.000	0.000	0.000
231	A	332	ASP	-1	-0.868	-0.914	25.864	12.038	12.038	0.000	0.000	0.000	0.000
232	A	333	ASP	-1	-0.834	-0.880	29.445	10.423	10.423	0.000	0.000	0.000	0.000
233	A	334	PHE	0	0.057	0.016	31.822	-0.288	-0.288	0.000	0.000	0.000	0.000
234	A	335	SER	0	-0.109	-0.073	31.897	-0.330	-0.330	0.000	0.000	0.000	0.000
235	A	336	SER	0	-0.028	-0.031	31.992	-0.206	-0.206	0.000	0.000	0.000	0.000
236	A	337	GLU	-1	-0.841	-0.890	34.701	8.104	8.104	0.000	0.000	0.000	0.000
237	A	338	THR	0	-0.013	-0.011	37.326	-0.320	-0.320	0.000	0.000	0.000	0.000
238	A	339	ARG	1	0.855	0.935	33.435	-9.506	-9.506	0.000	0.000	0.000	0.000
239	A	340	LEU	0	0.011	-0.014	37.769	-0.117	-0.117	0.000	0.000	0.000	0.000
240	A	341	LEU	0	0.095	0.070	41.000	-0.153	-0.153	0.000	0.000	0.000	0.000
241	A	342	LEU	0	0.005	0.010	40.361	-0.170	-0.170	0.000	0.000	0.000	0.000
242	A	343	ARG	1	0.840	0.907	40.868	-7.711	-7.711	0.000	0.000	0.000	0.000
243	A	344	ASP	-1	-0.799	-0.905	43.472	7.154	7.154	0.000	0.000	0.000	0.000
244	A	345	THR	0	-0.006	0.001	46.472	-0.218	-0.218	0.000	0.000	0.000	0.000
245	A	346	VAL	0	-0.069	-0.049	45.282	-0.121	-0.121	0.000	0.000	0.000	0.000
246	A	347	PHE	0	-0.058	-0.030	44.772	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	348	ASN	0	-0.003	-0.006	48.936	-0.197	-0.197	0.000	0.000	0.000	0.000
248	A	349	LEU	0	-0.029	-0.002	49.866	-0.125	-0.125	0.000	0.000	0.000	0.000
249	A	350	PHE	0	-0.065	-0.040	48.687	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	351	GLU	-1	-0.911	-0.961	52.922	6.201	6.201	0.000	0.000	0.000	0.000
251	A	352	ASP	-1	-0.882	-0.934	54.356	5.636	5.636	0.000	0.000	0.000	0.000
252	A	353	VAL	0	-0.077	-0.045	54.850	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	354	TRP	0	-0.051	-0.040	46.981	0.030	0.030	0.000	0.000	0.000	0.000
254	A	355	PRO	0	-0.020	-0.007	51.584	-0.068	-0.068	0.000	0.000	0.000	0.000
255	A	356	LYS	1	1.004	1.004	52.220	-5.588	-5.588	0.000	0.000	0.000	0.000
256	A	357	GLU	-1	-0.905	-0.962	50.464	6.124	6.124	0.000	0.000	0.000	0.000
257	A	358	GLU	-1	-0.860	-0.894	45.671	7.331	7.331	0.000	0.000	0.000	0.000
258	A	359	LEU	0	0.044	0.032	46.501	-0.086	-0.086	0.000	0.000	0.000	0.000
259	A	360	PRO	0	0.068	0.044	46.561	0.192	0.192	0.000	0.000	0.000	0.000
260	A	361	LYS	1	0.831	0.901	41.620	-7.254	-7.254	0.000	0.000	0.000	0.000
261	A	362	PRO	0	0.037	0.005	41.143	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	363	TYR	0	-0.025	-0.014	36.735	0.042	0.042	0.000	0.000	0.000	0.000
263	A	364	GLY	0	0.035	0.028	41.241	0.024	0.024	0.000	0.000	0.000	0.000
264	A	365	LEU	0	0.045	0.012	44.399	-0.118	-0.118	0.000	0.000	0.000	0.000
265	A	366	ARG	1	0.845	0.937	37.565	-8.390	-8.390	0.000	0.000	0.000	0.000
266	A	367	HIS	0	-0.011	-0.007	39.960	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	368	LEU	0	0.004	0.012	44.426	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	369	TYR	0	-0.031	-0.021	44.241	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	370	ALA	0	-0.014	-0.008	44.061	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	371	GLU	-1	-0.810	-0.893	46.183	6.560	6.560	0.000	0.000	0.000	0.000
271	A	372	VAL	0	0.019	0.001	49.110	-0.141	-0.141	0.000	0.000	0.000	0.000
272	A	373	ALA	0	0.026	0.013	48.487	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	374	TYR	0	-0.011	-0.015	48.581	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	375	HIS	1	0.815	0.906	50.486	-5.831	-5.831	0.000	0.000	0.000	0.000
275	A	376	ASN	0	-0.058	-0.025	53.513	-0.143	-0.143	0.000	0.000	0.000	0.000
276	A	377	PHE	0	-0.011	-0.018	51.517	-0.084	-0.084	0.000	0.000	0.000	0.000
277	A	378	ALA	0	-0.029	0.014	51.038	0.037	0.037	0.000	0.000	0.000	0.000
278	A	379	PRO	0	-0.004	-0.004	50.617	-0.107	-0.107	0.000	0.000	0.000	0.000
279	A	380	PRO	0	0.027	0.018	52.978	0.060	0.060	0.000	0.000	0.000	0.000
280	A	381	HIS	0	-0.009	-0.002	50.585	-0.084	-0.084	0.000	0.000	0.000	0.000
281	A	382	VAL	0	-0.008	0.002	47.810	0.141	0.141	0.000	0.000	0.000	0.000
282	A	383	THR	0	0.039	0.016	45.601	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	384	LYS	1	0.843	0.902	46.815	-6.687	-6.687	0.000	0.000	0.000	0.000
284	A	385	ASN	0	-0.001	-0.011	41.869	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	386	SER	0	-0.011	0.008	42.128	0.128	0.128	0.000	0.000	0.000	0.000
286	A	387	TYR	0	0.056	0.015	43.116	0.139	0.139	0.000	0.000	0.000	0.000
287	A	388	PHE	0	0.008	-0.014	41.934	0.074	0.074	0.000	0.000	0.000	0.000
288	A	389	ALA	0	0.039	0.016	38.716	0.112	0.112	0.000	0.000	0.000	0.000
289	A	390	ALA	0	-0.072	-0.026	39.331	0.167	0.167	0.000	0.000	0.000	0.000
290	A	391	ILE	0	0.007	0.006	41.473	0.081	0.081	0.000	0.000	0.000	0.000
291	A	392	LEU	0	-0.054	-0.015	38.791	0.059	0.059	0.000	0.000	0.000	0.000
292	A	393	GLY	0	0.038	0.036	37.350	0.221	0.221	0.000	0.000	0.000	0.000
293	A	394	HIS	0	-0.016	-0.015	34.352	0.228	0.228	0.000	0.000	0.000	0.000
294	A	395	ASN	0	0.010	-0.005	30.360	0.064	0.064	0.000	0.000	0.000	0.000
295	A	396	ASN	0	0.030	0.012	32.649	-0.392	-0.392	0.000	0.000	0.000	0.000
296	A	397	ASN	0	-0.048	-0.023	33.741	0.006	0.006	0.000	0.000	0.000	0.000
297	A	398	ASP	-1	-0.806	-0.858	33.330	9.450	9.450	0.000	0.000	0.000	0.000
298	A	399	LEU	0	0.025	0.000	35.408	-0.203	-0.203	0.000	0.000	0.000	0.000
299	A	400	GLU	-1	-0.887	-0.947	33.731	9.366	9.366	0.000	0.000	0.000	0.000
300	A	401	THR	0	-0.037	-0.053	33.465	0.033	0.033	0.000	0.000	0.000	0.000
301	A	402	SER	0	-0.036	-0.029	35.741	-0.145	-0.145	0.000	0.000	0.000	0.000
302	A	403	LEU	0	0.039	0.026	38.307	-0.195	-0.195	0.000	0.000	0.000	0.000
303	A	404	SER	0	-0.033	-0.005	36.490	-0.056	-0.056	0.000	0.000	0.000	0.000
304	A	405	TYR	0	-0.077	-0.054	36.872	0.072	0.072	0.000	0.000	0.000	0.000
305	A	406	MET	0	-0.020	0.008	41.551	-0.239	-0.239	0.000	0.000	0.000	0.000
306	A	407	THR	0	0.039	0.017	43.981	0.072	0.072	0.000	0.000	0.000	0.000
307	A	408	TYR	0	-0.085	-0.056	45.985	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	409	THR	0	0.010	0.006	49.253	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	410	LEU	0	0.010	0.003	52.590	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	411	PRO	0	0.042	0.030	55.209	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	412	GLU	-1	-0.725	-0.838	58.547	5.450	5.450	0.000	0.000	0.000	0.000
312	A	413	ASP	-1	-0.847	-0.919	55.442	5.705	5.705	0.000	0.000	0.000	0.000
313	A	414	ARG	1	0.796	0.868	57.528	-5.417	-5.417	0.000	0.000	0.000	0.000
314	A	415	ASP	-1	-0.825	-0.896	59.058	5.139	5.139	0.000	0.000	0.000	0.000
315	A	416	ASN	0	-0.066	-0.040	60.101	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	417	ALA	0	-0.007	-0.015	59.098	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	418	LEU	0	-0.023	-0.013	61.207	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	419	ALA	0	-0.014	0.001	63.902	-0.085	-0.085	0.000	0.000	0.000	0.000
319	A	420	ARG	1	0.856	0.949	58.778	-5.433	-5.433	0.000	0.000	0.000	0.000
320	A	421	LEU	0	0.013	0.018	65.851	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ASP)