FMO DATABASE

FMODB ID: 2NV5R

Calculation Name: 1FGU-A-Xray372

Preferred Name: Replication protein A 70 kDa DNA-binding subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FGU

Chain ID: A

ChEMBL ID: CHEMBL1764940

UniProt ID: P27694

Base Structure: X-ray

Registration Date: 2023-09-24

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2897357.253923
FMO2-HF: Nuclear repulsion	2801065.420725
FMO2-HF: Total energy	-96291.833199
FMO2-MP2: Total energy	-96572.93577

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:181:MET)

Summations of interaction energy for fragment #1(A:181:MET)

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.
-36.831	-35.579	15.579	-6.847	-9.987	0.019

Interaction energy analysis for fragmet #1(A:181:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.011

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	183	LYS	1	0.835	0.927	2.248	-22.295	-25.360	13.784	-5.200	-5.519	0.036
4	A	184	VAL	0	-0.036	-0.023	4.370	-0.189	0.038	-0.001	-0.022	-0.204	0.000
5	A	185	VAL	0	-0.006	-0.001	6.978	0.214	0.214	0.000	0.000	0.000	0.000
6	A	186	PRO	0	0.052	0.033	10.693	-0.213	-0.213	0.000	0.000	0.000	0.000
7	A	187	ILE	0	0.018	0.004	12.307	0.151	0.151	0.000	0.000	0.000	0.000
8	A	188	ALA	0	-0.045	-0.016	14.244	0.085	0.085	0.000	0.000	0.000	0.000
9	A	189	SER	0	-0.059	-0.039	14.930	0.092	0.092	0.000	0.000	0.000	0.000
10	A	190	LEU	0	-0.008	0.014	11.670	0.099	0.099	0.000	0.000	0.000	0.000
11	A	191	THR	0	0.026	0.009	15.738	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	192	PRO	0	-0.027	-0.018	17.646	0.032	0.032	0.000	0.000	0.000	0.000
13	A	193	TYR	0	-0.058	-0.046	19.093	0.013	0.013	0.000	0.000	0.000	0.000
14	A	194	GLN	0	-0.024	0.000	14.180	0.072	0.072	0.000	0.000	0.000	0.000
15	A	195	SER	0	-0.002	-0.012	15.391	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	196	LYS	1	0.939	0.962	7.841	-2.157	-2.157	0.000	0.000	0.000	0.000
17	A	197	TRP	0	0.041	0.036	8.867	0.056	0.056	0.000	0.000	0.000	0.000
18	A	198	THR	0	-0.075	-0.061	3.833	-0.076	0.153	0.000	-0.033	-0.197	0.000
19	A	199	ILE	0	0.056	0.041	6.211	0.176	0.176	0.000	0.000	0.000	0.000
20	A	200	CYS	0	-0.029	-0.020	5.832	-0.848	-0.848	0.000	0.000	0.000	0.000
21	A	201	ALA	0	0.020	0.014	7.544	0.432	0.432	0.000	0.000	0.000	0.000
22	A	202	ARG	1	0.784	0.857	10.740	0.836	0.836	0.000	0.000	0.000	0.000
23	A	203	VAL	0	-0.040	-0.015	12.961	0.117	0.117	0.000	0.000	0.000	0.000
24	A	204	THR	0	-0.037	-0.051	15.240	0.005	0.005	0.000	0.000	0.000	0.000
25	A	205	ASN	0	-0.040	-0.034	18.808	0.067	0.067	0.000	0.000	0.000	0.000
26	A	206	LYS	1	0.838	0.911	18.160	0.570	0.570	0.000	0.000	0.000	0.000
27	A	207	SER	0	-0.083	-0.034	20.510	0.033	0.033	0.000	0.000	0.000	0.000
28	A	208	GLN	0	0.074	0.018	22.532	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	209	ILE	0	0.003	0.007	23.053	0.005	0.005	0.000	0.000	0.000	0.000
30	A	210	ARG	1	0.910	0.964	24.911	0.281	0.281	0.000	0.000	0.000	0.000
31	A	211	THR	0	0.016	0.000	26.915	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	212	TRP	0	-0.014	0.001	26.174	0.012	0.012	0.000	0.000	0.000	0.000
33	A	213	SER	0	0.035	-0.003	31.601	0.005	0.005	0.000	0.000	0.000	0.000
34	A	214	ASN	0	-0.059	-0.027	32.242	0.011	0.011	0.000	0.000	0.000	0.000
35	A	215	SER	0	0.026	0.010	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	216	ARG	1	0.921	0.960	29.188	0.046	0.046	0.000	0.000	0.000	0.000
37	A	217	GLY	0	0.026	0.027	33.570	0.003	0.003	0.000	0.000	0.000	0.000
38	A	218	GLU	-1	-0.858	-0.934	31.100	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	219	GLY	0	-0.035	-0.012	27.891	0.010	0.010	0.000	0.000	0.000	0.000
40	A	220	LYS	1	0.814	0.889	23.503	0.215	0.215	0.000	0.000	0.000	0.000
41	A	221	LEU	0	-0.030	-0.017	22.567	0.007	0.007	0.000	0.000	0.000	0.000
42	A	222	PHE	0	-0.001	0.001	16.207	0.010	0.010	0.000	0.000	0.000	0.000
43	A	223	SER	0	-0.012	-0.023	19.873	0.020	0.020	0.000	0.000	0.000	0.000
44	A	224	LEU	0	-0.007	-0.002	14.350	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	225	GLU	-1	-0.839	-0.863	17.896	-0.410	-0.410	0.000	0.000	0.000	0.000
46	A	226	LEU	0	-0.017	-0.002	11.763	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	227	VAL	0	0.043	0.011	14.542	0.112	0.112	0.000	0.000	0.000	0.000
48	A	228	ASP	-1	-0.729	-0.839	12.431	-0.916	-0.916	0.000	0.000	0.000	0.000
49	A	229	GLU	-1	-0.918	-0.970	14.377	-0.424	-0.424	0.000	0.000	0.000	0.000
50	A	230	SER	0	-0.077	-0.050	15.487	0.115	0.115	0.000	0.000	0.000	0.000
51	A	231	GLY	0	0.029	0.012	17.255	0.086	0.086	0.000	0.000	0.000	0.000
52	A	232	GLU	-1	-0.829	-0.918	16.955	-0.447	-0.447	0.000	0.000	0.000	0.000
53	A	233	ILE	0	-0.030	-0.019	14.569	0.078	0.078	0.000	0.000	0.000	0.000
54	A	234	ARG	1	0.863	0.947	17.120	0.206	0.206	0.000	0.000	0.000	0.000
55	A	235	ALA	0	0.060	0.026	15.218	0.038	0.038	0.000	0.000	0.000	0.000
56	A	236	THR	0	-0.043	-0.031	17.166	0.020	0.020	0.000	0.000	0.000	0.000
57	A	237	ALA	0	0.031	0.042	16.420	0.010	0.010	0.000	0.000	0.000	0.000
58	A	238	PHE	0	0.053	0.008	18.278	0.005	0.005	0.000	0.000	0.000	0.000
59	A	239	ASN	0	0.050	-0.007	20.036	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	240	GLU	-1	-0.865	-0.920	19.216	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	241	GLN	0	-0.019	-0.028	15.514	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	242	VAL	0	-0.043	-0.002	16.680	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	243	ASP	-1	-0.790	-0.875	18.870	-0.290	-0.290	0.000	0.000	0.000	0.000
64	A	244	LYS	1	0.832	0.938	11.361	0.280	0.280	0.000	0.000	0.000	0.000
65	A	245	PHE	0	0.028	-0.013	10.156	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	246	PHE	0	-0.022	0.003	15.116	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	247	PRO	0	-0.010	-0.014	17.374	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	248	LEU	0	-0.019	0.002	12.025	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	249	ILE	0	-0.023	0.010	12.227	-0.153	-0.153	0.000	0.000	0.000	0.000
70	A	250	GLU	-1	-0.817	-0.891	14.730	-0.783	-0.783	0.000	0.000	0.000	0.000
71	A	251	VAL	0	0.017	-0.009	16.442	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	252	ASN	0	0.023	0.018	16.500	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	253	LYS	1	0.845	0.924	13.635	0.980	0.980	0.000	0.000	0.000	0.000
74	A	254	VAL	0	0.026	0.016	9.488	0.073	0.073	0.000	0.000	0.000	0.000
75	A	255	TYR	0	0.004	-0.006	7.879	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	256	TYR	0	0.009	-0.012	2.804	-4.881	-2.079	0.502	-1.203	-2.101	-0.013
77	A	257	PHE	0	0.018	0.009	4.837	0.535	0.604	-0.001	-0.002	-0.067	0.000
78	A	258	SER	0	-0.058	-0.040	4.322	0.311	0.418	-0.001	-0.013	-0.094	0.000
79	A	259	LYS	1	0.884	0.944	6.557	-0.428	-0.428	0.000	0.000	0.000	0.000
80	A	260	GLY	0	0.058	0.045	9.772	-0.226	-0.226	0.000	0.000	0.000	0.000
81	A	261	THR	0	-0.066	-0.025	13.164	0.089	0.089	0.000	0.000	0.000	0.000
82	A	262	LEU	0	0.053	0.026	14.282	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	263	LYS	1	0.817	0.907	18.234	0.175	0.175	0.000	0.000	0.000	0.000
84	A	264	ILE	0	0.060	0.019	21.911	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	265	ALA	0	-0.011	0.001	23.197	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	266	ASN	0	-0.061	-0.029	24.495	0.020	0.020	0.000	0.000	0.000	0.000
87	A	267	LYS	1	0.856	0.890	25.843	0.119	0.119	0.000	0.000	0.000	0.000
88	A	268	GLN	0	0.008	0.016	28.201	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	269	PHE	0	-0.066	-0.041	27.678	0.003	0.003	0.000	0.000	0.000	0.000
90	A	270	THR	0	-0.058	-0.035	23.795	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	271	ALA	0	0.048	0.035	26.642	0.018	0.018	0.000	0.000	0.000	0.000
92	A	272	VAL	0	-0.048	-0.020	21.026	0.003	0.003	0.000	0.000	0.000	0.000
93	A	273	LYS	1	0.908	0.943	23.844	0.244	0.244	0.000	0.000	0.000	0.000
94	A	274	ASN	0	0.003	0.005	18.485	0.079	0.079	0.000	0.000	0.000	0.000
95	A	275	ASP	-1	-0.797	-0.883	22.523	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	276	TYR	0	-0.030	-0.022	19.517	0.039	0.039	0.000	0.000	0.000	0.000
97	A	277	GLU	-1	-0.775	-0.875	19.580	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	278	MET	0	-0.011	0.009	11.605	0.019	0.019	0.000	0.000	0.000	0.000
99	A	279	THR	0	-0.033	-0.027	16.885	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	280	PHE	0	-0.011	-0.006	12.583	0.054	0.054	0.000	0.000	0.000	0.000
101	A	281	ASN	0	0.010	-0.008	13.442	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	282	ASN	0	0.013	-0.005	14.351	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	283	GLU	-1	-0.857	-0.918	11.446	0.477	0.477	0.000	0.000	0.000	0.000
104	A	284	THR	0	-0.038	-0.017	9.715	0.092	0.092	0.000	0.000	0.000	0.000
105	A	285	SER	0	-0.064	-0.036	5.355	0.318	0.318	0.000	0.000	0.000	0.000
106	A	286	VAL	0	0.011	0.005	6.336	-0.151	-0.151	0.000	0.000	0.000	0.000
107	A	287	MET	0	-0.049	-0.014	2.403	-0.505	0.378	1.296	-0.374	-1.805	-0.004
108	A	288	PRO	0	0.035	0.013	5.707	-0.505	-0.505	0.000	0.000	0.000	0.000
109	A	289	CYS	0	-0.042	-0.004	6.660	-1.213	-1.213	0.000	0.000	0.000	0.000
110	A	290	GLU	-1	-0.931	-0.952	7.911	-1.189	-1.189	0.000	0.000	0.000	0.000
111	A	291	ASP	-1	-0.827	-0.906	9.373	-2.015	-2.015	0.000	0.000	0.000	0.000
112	A	292	ASP	-1	-0.799	-0.903	10.495	-1.595	-1.595	0.000	0.000	0.000	0.000
113	A	293	HIS	0	-0.075	-0.047	6.793	-0.932	-0.932	0.000	0.000	0.000	0.000
114	A	294	HIS	0	0.004	0.008	11.559	0.143	0.143	0.000	0.000	0.000	0.000
115	A	295	LEU	0	0.019	0.023	10.534	0.151	0.151	0.000	0.000	0.000	0.000
116	A	296	PRO	0	0.066	0.043	14.950	0.014	0.014	0.000	0.000	0.000	0.000
117	A	297	THR	0	-0.021	-0.024	17.866	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	298	VAL	0	-0.016	-0.012	20.140	0.006	0.006	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.083	0.048	20.428	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	300	PHE	0	-0.008	-0.007	21.361	0.033	0.033	0.000	0.000	0.000	0.000
121	A	301	ASP	-1	-0.894	-0.942	22.937	-0.234	-0.234	0.000	0.000	0.000	0.000
122	A	302	PHE	0	-0.033	-0.018	22.982	0.030	0.030	0.000	0.000	0.000	0.000
123	A	303	THR	0	-0.019	0.005	26.922	0.023	0.023	0.000	0.000	0.000	0.000
124	A	304	GLY	0	0.043	0.029	30.331	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	305	ILE	0	0.003	-0.030	31.373	0.008	0.008	0.000	0.000	0.000	0.000
126	A	306	ASP	-1	-0.918	-0.966	33.771	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	307	ASP	-1	-0.780	-0.875	33.640	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	308	LEU	0	-0.004	0.003	34.608	0.002	0.002	0.000	0.000	0.000	0.000
129	A	309	GLU	-1	-0.864	-0.905	37.195	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	310	ASN	0	-0.053	-0.037	36.880	0.012	0.012	0.000	0.000	0.000	0.000
131	A	311	LYS	1	0.793	0.912	32.657	0.139	0.139	0.000	0.000	0.000	0.000
132	A	312	SER	0	0.007	0.011	39.069	0.004	0.004	0.000	0.000	0.000	0.000
133	A	313	LYN	0	0.061	0.056	40.667	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	314	ASP	-1	-0.868	-0.924	41.511	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	315	SER	0	-0.038	-0.021	36.878	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	316	LEU	0	-0.026	-0.024	33.594	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	317	VAL	0	-0.008	-0.011	32.257	0.005	0.005	0.000	0.000	0.000	0.000
138	A	318	ASP	-1	-0.773	-0.856	26.752	-0.306	-0.306	0.000	0.000	0.000	0.000
139	A	319	ILE	0	-0.018	-0.011	29.656	0.014	0.014	0.000	0.000	0.000	0.000
140	A	320	ILE	0	0.021	-0.003	24.961	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	321	GLY	0	0.033	0.022	28.843	0.018	0.018	0.000	0.000	0.000	0.000
142	A	322	ILE	0	-0.048	-0.020	31.114	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	323	CYS	0	-0.039	-0.008	32.852	0.019	0.019	0.000	0.000	0.000	0.000
144	A	324	LYS	1	0.863	0.919	36.233	0.119	0.119	0.000	0.000	0.000	0.000
145	A	325	SER	0	0.007	-0.009	39.090	0.008	0.008	0.000	0.000	0.000	0.000
146	A	326	TYR	0	-0.026	-0.017	40.663	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	327	GLU	-1	-0.801	-0.854	42.800	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	328	ASP	-1	-0.852	-0.926	44.765	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	329	ALA	0	-0.035	-0.016	45.335	0.003	0.003	0.000	0.000	0.000	0.000
150	A	330	THR	0	0.001	0.003	47.051	0.007	0.007	0.000	0.000	0.000	0.000
151	A	331	LYS	1	0.818	0.887	49.562	0.119	0.119	0.000	0.000	0.000	0.000
152	A	332	ILE	0	-0.008	0.006	49.978	0.007	0.007	0.000	0.000	0.000	0.000
153	A	333	THR	0	0.039	0.001	52.253	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	334	VAL	0	-0.020	-0.011	53.903	0.005	0.005	0.000	0.000	0.000	0.000
155	A	335	ARG	1	0.958	0.966	56.620	0.080	0.080	0.000	0.000	0.000	0.000
156	A	336	SER	0	-0.016	0.011	59.958	0.001	0.001	0.000	0.000	0.000	0.000
157	A	337	ASN	0	-0.022	-0.032	56.090	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	338	ASN	0	0.054	0.023	54.970	0.003	0.003	0.000	0.000	0.000	0.000
159	A	339	ARG	1	0.929	0.983	48.191	0.121	0.121	0.000	0.000	0.000	0.000
160	A	340	GLU	-1	-0.802	-0.888	50.641	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	341	VAL	0	-0.046	-0.021	45.916	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	342	ALA	0	0.069	0.058	45.445	0.006	0.006	0.000	0.000	0.000	0.000
163	A	343	LYS	1	0.935	0.968	45.441	0.120	0.120	0.000	0.000	0.000	0.000
164	A	344	ARG	1	0.808	0.894	42.188	0.170	0.170	0.000	0.000	0.000	0.000
165	A	345	ASN	0	-0.034	-0.019	43.022	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	346	ILE	0	0.010	-0.002	36.516	0.000	0.000	0.000	0.000	0.000	0.000
167	A	347	TYR	0	-0.051	-0.040	40.046	0.002	0.002	0.000	0.000	0.000	0.000
168	A	348	LEU	0	-0.010	0.006	33.474	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	349	MET	0	0.034	0.025	35.147	0.012	0.012	0.000	0.000	0.000	0.000
170	A	350	ASP	-1	-0.735	-0.851	30.787	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	351	THR	0	0.009	-0.009	29.119	0.005	0.005	0.000	0.000	0.000	0.000
172	A	352	SER	0	-0.080	-0.042	32.236	0.015	0.015	0.000	0.000	0.000	0.000
173	A	353	GLY	0	-0.020	-0.013	34.946	0.011	0.011	0.000	0.000	0.000	0.000
174	A	354	LYS	1	0.767	0.888	37.089	0.098	0.098	0.000	0.000	0.000	0.000
175	A	355	VAL	0	-0.016	-0.021	37.304	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	356	VAL	0	-0.009	-0.002	36.965	0.008	0.008	0.000	0.000	0.000	0.000
177	A	357	THR	0	0.015	0.007	39.418	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	358	ALA	0	-0.003	0.010	37.229	0.001	0.001	0.000	0.000	0.000	0.000
179	A	359	THR	0	-0.040	-0.030	39.292	0.006	0.006	0.000	0.000	0.000	0.000
180	A	360	LEU	0	0.016	0.009	37.629	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	361	TRP	0	0.021	-0.020	40.963	0.013	0.013	0.000	0.000	0.000	0.000
182	A	362	GLY	0	-0.030	-0.020	41.420	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	363	GLU	-1	-0.813	-0.900	37.449	-0.233	-0.233	0.000	0.000	0.000	0.000
184	A	364	ASP	-1	-0.822	-0.912	36.218	-0.245	-0.245	0.000	0.000	0.000	0.000
185	A	365	ALA	0	-0.081	-0.034	38.673	0.000	0.000	0.000	0.000	0.000	0.000
186	A	366	ASP	-1	-0.903	-0.968	41.920	-0.159	-0.159	0.000	0.000	0.000	0.000
187	A	367	LYS	1	0.751	0.866	35.067	0.250	0.250	0.000	0.000	0.000	0.000
188	A	368	PHE	0	-0.049	-0.009	36.432	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	369	ASP	-1	-0.781	-0.870	36.809	-0.206	-0.206	0.000	0.000	0.000	0.000
190	A	370	GLY	0	0.027	0.011	36.821	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	371	SER	0	-0.071	-0.071	37.088	0.007	0.007	0.000	0.000	0.000	0.000
192	A	372	ARG	1	0.844	0.906	31.165	0.264	0.264	0.000	0.000	0.000	0.000
193	A	373	GLN	0	0.026	0.040	33.835	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	374	PRO	0	-0.002	0.012	31.937	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	375	VAL	0	0.033	0.017	27.157	0.016	0.016	0.000	0.000	0.000	0.000
196	A	376	LEU	0	-0.037	-0.022	29.877	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	377	ALA	0	0.022	0.028	26.040	0.012	0.012	0.000	0.000	0.000	0.000
198	A	378	ILE	0	-0.027	-0.031	28.123	0.001	0.001	0.000	0.000	0.000	0.000
199	A	379	LYS	1	0.823	0.898	25.066	0.350	0.350	0.000	0.000	0.000	0.000
200	A	380	GLY	0	0.038	0.001	29.393	0.009	0.009	0.000	0.000	0.000	0.000
201	A	381	ALA	0	0.014	0.041	32.075	0.008	0.008	0.000	0.000	0.000	0.000
202	A	382	ARG	1	0.791	0.875	35.119	0.137	0.137	0.000	0.000	0.000	0.000
203	A	383	VAL	0	0.034	0.026	37.537	0.001	0.001	0.000	0.000	0.000	0.000
204	A	384	SER	0	-0.022	-0.016	39.939	0.005	0.005	0.000	0.000	0.000	0.000
205	A	385	ASP	-1	-0.738	-0.877	43.690	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	386	PHE	0	-0.093	-0.046	46.743	0.005	0.005	0.000	0.000	0.000	0.000
207	A	387	GLY	0	-0.023	-0.012	48.267	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	388	GLY	0	0.008	0.003	48.330	0.001	0.001	0.000	0.000	0.000	0.000
209	A	389	ARG	1	0.763	0.848	40.590	0.099	0.099	0.000	0.000	0.000	0.000
210	A	390	SER	0	-0.023	-0.007	42.169	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	391	LEU	0	0.029	0.009	35.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	392	SER	0	-0.034	-0.016	39.484	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	393	VAL	0	0.021	0.010	35.405	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	394	LEU	0	-0.017	-0.010	37.238	0.010	0.010	0.000	0.000	0.000	0.000
215	A	395	SER	0	-0.019	-0.024	36.890	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	396	SER	0	-0.013	-0.008	34.824	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	397	SER	0	-0.031	-0.014	32.950	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	398	THR	0	-0.051	-0.036	28.171	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	399	ILE	0	0.019	0.025	30.107	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	400	ILE	0	-0.009	-0.008	24.697	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	401	ALA	0	0.016	0.004	28.174	0.007	0.007	0.000	0.000	0.000	0.000
222	A	402	ASN	0	-0.044	-0.031	27.308	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	403	PRO	0	0.004	0.017	22.560	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	404	ASP	-1	-0.840	-0.897	19.072	-0.592	-0.592	0.000	0.000	0.000	0.000
225	A	405	ILE	0	-0.020	0.005	18.814	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	406	PRO	0	0.024	0.018	16.814	0.058	0.058	0.000	0.000	0.000	0.000
227	A	407	GLU	-1	-0.838	-0.946	19.661	-0.412	-0.412	0.000	0.000	0.000	0.000
228	A	408	ALA	0	0.009	0.008	22.831	0.043	0.043	0.000	0.000	0.000	0.000
229	A	409	TYR	0	-0.069	-0.072	18.302	0.028	0.028	0.000	0.000	0.000	0.000
230	A	410	LYS	1	0.939	0.976	23.409	0.238	0.238	0.000	0.000	0.000	0.000
231	A	411	LEU	0	-0.034	-0.005	24.974	0.032	0.032	0.000	0.000	0.000	0.000
232	A	412	ARG	1	0.785	0.871	26.524	0.266	0.266	0.000	0.000	0.000	0.000
233	A	413	GLY	0	0.021	0.011	26.829	0.018	0.018	0.000	0.000	0.000	0.000
234	A	414	TRP	0	-0.060	-0.028	27.891	0.012	0.012	0.000	0.000	0.000	0.000
235	A	415	PHE	0	0.044	0.026	30.157	0.017	0.017	0.000	0.000	0.000	0.000
236	A	416	ASP	-1	-0.855	-0.918	30.068	-0.217	-0.217	0.000	0.000	0.000	0.000
237	A	417	ALA	0	-0.068	-0.020	31.312	0.010	0.010	0.000	0.000	0.000	0.000
238	A	418	GLU	-1	-0.923	-0.969	33.311	-0.089	-0.089	0.000	0.000	0.000	0.000
239	A	419	GLY	0	0.001	-0.008	35.446	0.006	0.006	0.000	0.000	0.000	0.000
240	A	420	GLN	0	-0.092	-0.046	36.747	0.004	0.004	0.000	0.000	0.000	0.000
241	A	421	ALA	0	-0.017	-0.003	38.808	0.008	0.008	0.000	0.000	0.000	0.000
242	A	422	LEU	0	-0.020	-0.004	40.679	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	423	ASP	-1	-0.855	-0.923	41.467	-0.107	-0.107	0.000	0.000	0.000	0.000
244	A	424	GLY	0	0.059	0.022	42.287	0.007	0.007	0.000	0.000	0.000	0.000
245	A	425	VAL	0	-0.015	0.009	41.801	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	426	SER	0	0.009	0.007	40.635	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:181:MET)