FMO DATABASE

FMODB ID: 761ZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2898496.470059
FMO2-HF: Nuclear repulsion	2802206.173519
FMO2-HF: Total energy	-96290.29654
FMO2-MP2: Total energy	-96571.600601

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.
-39.057	-41.385	18.045	-5.978	-9.739	0.023

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 : -0.004 / 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	183	LYS	1	0.859	0.951	2.191	-24.714	-30.080	15.705	-4.759	-5.580	0.036
4	A	184	VAL	0	0.005	-0.012	4.493	-0.239	-0.020	-0.001	-0.028	-0.190	0.000
5	A	185	VAL	0	-0.034	-0.013	6.924	0.302	0.302	0.000	0.000	0.000	0.000
6	A	186	PRO	0	0.071	0.031	10.639	-0.234	-0.234	0.000	0.000	0.000	0.000
7	A	187	ILE	0	0.011	0.022	12.920	0.169	0.169	0.000	0.000	0.000	0.000
8	A	188	ALA	0	-0.039	-0.015	14.562	0.094	0.094	0.000	0.000	0.000	0.000
9	A	189	SER	0	-0.056	-0.041	14.888	0.101	0.101	0.000	0.000	0.000	0.000
10	A	190	LEU	0	-0.039	-0.005	12.047	0.121	0.121	0.000	0.000	0.000	0.000
11	A	191	THR	0	-0.004	0.000	16.157	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	192	PRO	0	-0.030	-0.021	18.159	0.055	0.055	0.000	0.000	0.000	0.000
13	A	193	TYR	0	-0.036	-0.028	18.677	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	194	GLN	0	-0.030	0.000	14.445	0.105	0.105	0.000	0.000	0.000	0.000
15	A	195	SER	0	0.011	-0.007	14.460	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	196	LYS	1	0.949	0.966	7.346	-3.218	-3.218	0.000	0.000	0.000	0.000
17	A	197	TRP	0	0.035	0.035	9.243	0.126	0.126	0.000	0.000	0.000	0.000
18	A	198	THR	0	-0.026	-0.070	4.326	-0.227	0.059	0.005	-0.053	-0.239	0.000
19	A	199	ILE	0	0.005	0.014	6.782	0.104	0.104	0.000	0.000	0.000	0.000
20	A	200	CYS	0	-0.012	-0.004	6.709	-0.834	-0.834	0.000	0.000	0.000	0.000
21	A	201	ALA	0	-0.011	-0.003	8.265	0.373	0.373	0.000	0.000	0.000	0.000
22	A	202	ARG	1	0.831	0.877	11.159	0.884	0.884	0.000	0.000	0.000	0.000
23	A	203	VAL	0	-0.084	-0.033	13.186	0.147	0.147	0.000	0.000	0.000	0.000
24	A	204	THR	0	0.007	-0.012	15.565	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	205	ASN	0	-0.041	-0.038	19.121	0.057	0.057	0.000	0.000	0.000	0.000
26	A	206	LYS	1	0.819	0.901	18.080	0.627	0.627	0.000	0.000	0.000	0.000
27	A	207	SER	0	-0.068	-0.022	20.704	0.031	0.031	0.000	0.000	0.000	0.000
28	A	208	GLN	0	0.054	0.023	22.830	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	209	ILE	0	0.007	-0.008	23.008	0.011	0.011	0.000	0.000	0.000	0.000
30	A	210	ARG	1	0.902	0.958	25.172	0.272	0.272	0.000	0.000	0.000	0.000
31	A	211	THR	0	0.016	0.008	27.134	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	212	TRP	0	-0.034	-0.006	26.416	0.015	0.015	0.000	0.000	0.000	0.000
33	A	213	SER	0	0.054	0.003	31.495	0.003	0.003	0.000	0.000	0.000	0.000
34	A	214	ASN	0	-0.083	-0.041	31.789	0.012	0.012	0.000	0.000	0.000	0.000
35	A	215	SER	0	0.018	0.009	35.689	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	216	ARG	1	0.944	0.969	29.326	0.023	0.023	0.000	0.000	0.000	0.000
37	A	217	GLY	0	0.015	0.020	33.273	0.003	0.003	0.000	0.000	0.000	0.000
38	A	218	GLU	-1	-0.859	-0.926	30.697	-0.119	-0.119	0.000	0.000	0.000	0.000
39	A	219	GLY	0	-0.024	-0.010	27.500	0.012	0.012	0.000	0.000	0.000	0.000
40	A	220	LYS	1	0.828	0.889	23.500	0.225	0.225	0.000	0.000	0.000	0.000
41	A	221	LEU	0	-0.033	-0.012	22.382	0.008	0.008	0.000	0.000	0.000	0.000
42	A	222	PHE	0	0.031	0.014	16.304	0.013	0.013	0.000	0.000	0.000	0.000
43	A	223	SER	0	-0.017	-0.032	19.695	0.025	0.025	0.000	0.000	0.000	0.000
44	A	224	LEU	0	0.000	0.009	14.357	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	225	GLU	-1	-0.848	-0.876	18.239	-0.386	-0.386	0.000	0.000	0.000	0.000
46	A	226	LEU	0	-0.038	-0.027	11.923	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	227	VAL	0	0.059	0.022	15.192	0.116	0.116	0.000	0.000	0.000	0.000
48	A	228	ASP	-1	-0.729	-0.858	12.941	-0.801	-0.801	0.000	0.000	0.000	0.000
49	A	229	GLU	-1	-0.941	-0.979	14.636	-0.374	-0.374	0.000	0.000	0.000	0.000
50	A	230	SER	0	-0.054	-0.024	15.852	0.114	0.114	0.000	0.000	0.000	0.000
51	A	231	GLY	0	0.009	-0.006	17.421	0.087	0.087	0.000	0.000	0.000	0.000
52	A	232	GLU	-1	-0.836	-0.932	17.674	-0.434	-0.434	0.000	0.000	0.000	0.000
53	A	233	ILE	0	-0.038	-0.020	14.940	0.090	0.090	0.000	0.000	0.000	0.000
54	A	234	ARG	1	0.894	0.972	17.311	0.163	0.163	0.000	0.000	0.000	0.000
55	A	235	ALA	0	0.024	-0.007	15.512	0.048	0.048	0.000	0.000	0.000	0.000
56	A	236	THR	0	-0.041	-0.017	17.437	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	237	ALA	0	0.009	0.027	16.401	0.030	0.030	0.000	0.000	0.000	0.000
58	A	238	PHE	0	0.056	0.001	18.110	0.003	0.003	0.000	0.000	0.000	0.000
59	A	239	ASN	0	0.017	-0.017	19.995	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	240	GLU	-1	-0.838	-0.900	19.303	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	241	GLN	0	-0.047	-0.027	15.343	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	242	VAL	0	-0.045	-0.001	16.819	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	243	ASP	-1	-0.807	-0.891	19.152	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	244	LYS	1	0.910	0.969	10.762	0.402	0.402	0.000	0.000	0.000	0.000
65	A	245	PHE	0	0.008	-0.035	10.125	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	246	PHE	0	-0.032	0.014	15.118	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	247	PRO	0	-0.001	-0.014	17.758	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	248	LEU	0	-0.036	-0.005	12.349	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	249	ILE	0	-0.016	0.007	12.215	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	250	GLU	-1	-0.830	-0.905	14.747	-0.811	-0.811	0.000	0.000	0.000	0.000
71	A	251	VAL	0	-0.024	-0.026	16.100	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	252	ASN	0	0.030	0.016	17.189	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	253	LYS	1	0.876	0.946	13.540	1.039	1.039	0.000	0.000	0.000	0.000
74	A	254	VAL	0	0.052	0.034	9.397	0.099	0.099	0.000	0.000	0.000	0.000
75	A	255	TYR	0	0.005	-0.005	7.779	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	256	TYR	0	-0.014	-0.014	3.056	-3.215	-1.641	0.110	-0.513	-1.170	-0.004
77	A	257	PHE	0	0.015	0.009	5.015	0.315	0.384	-0.001	-0.001	-0.067	0.000
78	A	258	SER	0	-0.028	-0.004	4.482	0.559	0.631	-0.001	-0.007	-0.064	0.000
79	A	259	LYS	1	0.809	0.918	6.331	-0.776	-0.776	0.000	0.000	0.000	0.000
80	A	260	GLY	0	0.101	0.064	9.898	-0.237	-0.237	0.000	0.000	0.000	0.000
81	A	261	THR	0	-0.063	-0.018	13.103	0.107	0.107	0.000	0.000	0.000	0.000
82	A	262	LEU	0	0.053	0.020	14.680	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	263	LYS	1	0.842	0.929	18.583	0.116	0.116	0.000	0.000	0.000	0.000
84	A	264	ILE	0	0.056	0.017	22.358	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	265	ALA	0	-0.001	0.009	23.583	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	266	ASN	0	-0.063	-0.029	25.082	0.017	0.017	0.000	0.000	0.000	0.000
87	A	267	LYS	1	0.866	0.891	26.100	0.062	0.062	0.000	0.000	0.000	0.000
88	A	268	GLN	0	0.022	0.032	28.616	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	269	PHE	0	-0.069	-0.051	27.903	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	270	THR	0	-0.034	-0.016	24.076	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	271	ALA	0	0.041	0.032	26.681	0.020	0.020	0.000	0.000	0.000	0.000
92	A	272	VAL	0	-0.031	0.000	21.195	0.008	0.008	0.000	0.000	0.000	0.000
93	A	273	LYS	1	0.920	0.956	24.418	0.210	0.210	0.000	0.000	0.000	0.000
94	A	274	ASN	0	0.002	0.002	18.688	0.081	0.081	0.000	0.000	0.000	0.000
95	A	275	ASP	-1	-0.819	-0.890	22.820	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	276	TYR	0	-0.018	-0.018	19.906	0.038	0.038	0.000	0.000	0.000	0.000
97	A	277	GLU	-1	-0.805	-0.892	19.700	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	278	MET	0	0.012	0.017	11.863	0.027	0.027	0.000	0.000	0.000	0.000
99	A	279	THR	0	-0.015	-0.014	16.952	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	280	PHE	0	-0.024	-0.021	12.597	0.063	0.063	0.000	0.000	0.000	0.000
101	A	281	ASN	0	0.017	0.000	13.349	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	282	ASN	0	-0.009	-0.028	13.948	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	283	GLU	-1	-0.866	-0.912	11.507	0.684	0.684	0.000	0.000	0.000	0.000
104	A	284	THR	0	-0.015	-0.004	9.506	0.190	0.190	0.000	0.000	0.000	0.000
105	A	285	SER	0	-0.096	-0.061	4.953	0.335	0.335	0.000	0.000	0.000	0.000
106	A	286	VAL	0	0.016	-0.003	6.721	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	287	MET	0	-0.077	-0.019	2.390	-1.415	-0.597	2.228	-0.617	-2.429	-0.009
108	A	288	PRO	0	0.066	0.025	5.679	-0.240	-0.240	0.000	0.000	0.000	0.000
109	A	289	CYS	0	-0.036	-0.005	6.909	-1.287	-1.287	0.000	0.000	0.000	0.000
110	A	290	GLU	-1	-0.949	-0.956	8.308	-1.329	-1.329	0.000	0.000	0.000	0.000
111	A	291	ASP	-1	-0.802	-0.898	10.010	-2.023	-2.023	0.000	0.000	0.000	0.000
112	A	292	ASP	-1	-0.815	-0.915	10.865	-1.671	-1.671	0.000	0.000	0.000	0.000
113	A	293	HIS	0	-0.060	-0.033	7.276	-0.817	-0.817	0.000	0.000	0.000	0.000
114	A	294	HIS	0	0.011	0.014	12.020	0.179	0.179	0.000	0.000	0.000	0.000
115	A	295	LEU	0	-0.002	0.003	10.842	0.135	0.135	0.000	0.000	0.000	0.000
116	A	296	PRO	0	0.073	0.038	15.191	0.026	0.026	0.000	0.000	0.000	0.000
117	A	297	THR	0	-0.011	-0.007	17.672	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	298	VAL	0	-0.020	-0.013	20.204	0.016	0.016	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.066	0.045	20.689	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	300	PHE	0	-0.018	-0.017	22.099	0.035	0.035	0.000	0.000	0.000	0.000
121	A	301	ASP	-1	-0.909	-0.960	23.162	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	302	PHE	0	-0.024	-0.022	23.468	0.023	0.023	0.000	0.000	0.000	0.000
123	A	303	THR	0	-0.045	0.008	27.538	0.023	0.023	0.000	0.000	0.000	0.000
124	A	304	GLY	0	0.052	0.017	30.862	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	305	ILE	0	0.045	-0.015	31.586	0.009	0.009	0.000	0.000	0.000	0.000
126	A	306	ASP	-1	-0.940	-0.963	34.124	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	307	ASP	-1	-0.797	-0.882	34.027	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	308	LEU	0	0.006	-0.006	34.929	0.002	0.002	0.000	0.000	0.000	0.000
129	A	309	GLU	-1	-0.905	-0.929	37.576	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	310	ASN	0	-0.063	-0.047	37.319	0.011	0.011	0.000	0.000	0.000	0.000
131	A	311	LYS	1	0.804	0.922	32.893	0.112	0.112	0.000	0.000	0.000	0.000
132	A	312	SER	0	0.016	0.017	39.115	0.003	0.003	0.000	0.000	0.000	0.000
133	A	313	LYN	0	0.041	0.047	41.092	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	314	ASP	-1	-0.864	-0.930	42.018	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	315	SER	0	-0.068	-0.032	37.420	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	316	LEU	0	-0.007	-0.024	33.949	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	317	VAL	0	0.001	-0.002	32.379	0.008	0.008	0.000	0.000	0.000	0.000
138	A	318	ASP	-1	-0.768	-0.867	27.305	-0.284	-0.284	0.000	0.000	0.000	0.000
139	A	319	ILE	0	-0.026	-0.011	29.958	0.014	0.014	0.000	0.000	0.000	0.000
140	A	320	ILE	0	0.045	0.015	25.544	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	321	GLY	0	0.025	0.021	29.506	0.018	0.018	0.000	0.000	0.000	0.000
142	A	322	ILE	0	-0.050	-0.020	31.722	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	323	CYS	0	-0.046	-0.015	33.200	0.018	0.018	0.000	0.000	0.000	0.000
144	A	324	LYS	1	0.869	0.924	36.475	0.117	0.117	0.000	0.000	0.000	0.000
145	A	325	SER	0	0.007	-0.011	39.441	0.007	0.007	0.000	0.000	0.000	0.000
146	A	326	TYR	0	-0.013	-0.014	40.938	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	327	GLU	-1	-0.809	-0.857	42.955	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	328	ASP	-1	-0.878	-0.940	45.104	-0.147	-0.147	0.000	0.000	0.000	0.000
149	A	329	ALA	0	-0.047	-0.018	45.484	0.003	0.003	0.000	0.000	0.000	0.000
150	A	330	THR	0	-0.002	-0.002	47.371	0.007	0.007	0.000	0.000	0.000	0.000
151	A	331	LYS	1	0.830	0.898	49.511	0.120	0.120	0.000	0.000	0.000	0.000
152	A	332	ILE	0	-0.023	-0.012	50.288	0.007	0.007	0.000	0.000	0.000	0.000
153	A	333	THR	0	0.034	0.012	52.353	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	334	VAL	0	-0.039	-0.006	54.356	0.004	0.004	0.000	0.000	0.000	0.000
155	A	335	ARG	1	0.955	0.961	56.961	0.078	0.078	0.000	0.000	0.000	0.000
156	A	336	SER	0	-0.027	0.002	60.200	0.000	0.000	0.000	0.000	0.000	0.000
157	A	337	ASN	0	0.022	-0.021	56.036	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	338	ASN	0	0.063	0.036	55.431	0.004	0.004	0.000	0.000	0.000	0.000
159	A	339	ARG	1	0.934	0.990	48.287	0.124	0.124	0.000	0.000	0.000	0.000
160	A	340	GLU	-1	-0.805	-0.908	50.774	-0.122	-0.122	0.000	0.000	0.000	0.000
161	A	341	VAL	0	-0.063	-0.034	46.350	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	342	ALA	0	0.068	0.062	45.454	0.006	0.006	0.000	0.000	0.000	0.000
163	A	343	LYS	1	0.939	0.970	45.733	0.116	0.116	0.000	0.000	0.000	0.000
164	A	344	ARG	1	0.902	0.931	42.103	0.171	0.171	0.000	0.000	0.000	0.000
165	A	345	ASN	0	-0.043	-0.010	43.342	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	346	ILE	0	0.026	0.013	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	347	TYR	0	-0.055	-0.052	40.246	0.006	0.006	0.000	0.000	0.000	0.000
168	A	348	LEU	0	-0.019	0.001	33.665	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	349	MET	0	0.052	0.032	35.375	0.014	0.014	0.000	0.000	0.000	0.000
170	A	350	ASP	-1	-0.727	-0.838	31.123	-0.166	-0.166	0.000	0.000	0.000	0.000
171	A	351	THR	0	0.012	-0.022	29.646	0.004	0.004	0.000	0.000	0.000	0.000
172	A	352	SER	0	-0.104	-0.046	32.760	0.015	0.015	0.000	0.000	0.000	0.000
173	A	353	GLY	0	-0.013	-0.011	35.206	0.011	0.011	0.000	0.000	0.000	0.000
174	A	354	LYS	1	0.817	0.915	37.409	0.082	0.082	0.000	0.000	0.000	0.000
175	A	355	VAL	0	0.001	-0.017	37.587	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	356	VAL	0	-0.047	-0.009	36.952	0.007	0.007	0.000	0.000	0.000	0.000
177	A	357	THR	0	0.014	0.007	39.963	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	358	ALA	0	-0.017	-0.008	37.812	0.000	0.000	0.000	0.000	0.000	0.000
179	A	359	THR	0	-0.042	-0.039	39.846	0.003	0.003	0.000	0.000	0.000	0.000
180	A	360	LEU	0	0.005	0.000	37.599	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	361	TRP	0	0.022	-0.012	41.245	0.011	0.011	0.000	0.000	0.000	0.000
182	A	362	GLY	0	-0.029	-0.015	41.616	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	363	GLU	-1	-0.793	-0.902	37.787	-0.240	-0.240	0.000	0.000	0.000	0.000
184	A	364	ASP	-1	-0.852	-0.918	36.467	-0.246	-0.246	0.000	0.000	0.000	0.000
185	A	365	ALA	0	-0.076	-0.033	38.954	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	366	ASP	-1	-0.933	-0.989	42.048	-0.166	-0.166	0.000	0.000	0.000	0.000
187	A	367	LYS	1	0.781	0.887	35.288	0.258	0.258	0.000	0.000	0.000	0.000
188	A	368	PHE	0	-0.074	-0.019	36.922	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	369	ASP	-1	-0.759	-0.858	36.751	-0.222	-0.222	0.000	0.000	0.000	0.000
190	A	370	GLY	0	-0.031	-0.014	36.928	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	371	SER	0	-0.034	-0.058	37.419	0.010	0.010	0.000	0.000	0.000	0.000
192	A	372	ARG	1	0.837	0.899	31.452	0.281	0.281	0.000	0.000	0.000	0.000
193	A	373	GLN	0	-0.002	0.033	34.329	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	374	PRO	0	0.029	0.021	32.223	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	375	VAL	0	0.028	0.013	27.768	0.017	0.017	0.000	0.000	0.000	0.000
196	A	376	LEU	0	-0.022	-0.002	29.803	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	377	ALA	0	0.026	0.021	26.568	0.015	0.015	0.000	0.000	0.000	0.000
198	A	378	ILE	0	-0.057	-0.043	28.520	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	379	LYS	1	0.866	0.927	25.983	0.324	0.324	0.000	0.000	0.000	0.000
200	A	380	GLY	0	0.035	0.008	29.802	0.003	0.003	0.000	0.000	0.000	0.000
201	A	381	ALA	0	-0.006	0.051	32.538	0.006	0.006	0.000	0.000	0.000	0.000
202	A	382	ARG	1	0.800	0.871	35.438	0.131	0.131	0.000	0.000	0.000	0.000
203	A	383	VAL	0	0.029	0.035	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	384	SER	0	0.002	-0.006	40.254	0.006	0.006	0.000	0.000	0.000	0.000
205	A	385	ASP	-1	-0.743	-0.891	43.917	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	386	PHE	0	-0.094	-0.050	46.944	0.005	0.005	0.000	0.000	0.000	0.000
207	A	387	GLY	0	-0.029	-0.012	48.296	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	388	GLY	0	0.002	0.011	48.786	0.000	0.000	0.000	0.000	0.000	0.000
209	A	389	ARG	1	0.787	0.855	41.049	0.086	0.086	0.000	0.000	0.000	0.000
210	A	390	SER	0	-0.020	0.004	42.151	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	391	LEU	0	0.029	0.022	35.761	0.001	0.001	0.000	0.000	0.000	0.000
212	A	392	SER	0	-0.049	-0.015	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	393	VAL	0	0.037	0.004	35.612	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	394	LEU	0	-0.035	-0.011	37.545	0.007	0.007	0.000	0.000	0.000	0.000
215	A	395	SER	0	0.019	0.005	37.167	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	396	SER	0	-0.012	-0.016	34.926	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	397	SER	0	-0.059	-0.048	33.314	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	398	THR	0	-0.039	-0.025	28.200	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	399	ILE	0	0.007	0.005	30.868	0.003	0.003	0.000	0.000	0.000	0.000
220	A	400	ILE	0	0.009	0.007	24.742	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	401	ALA	0	0.007	-0.002	28.456	0.016	0.016	0.000	0.000	0.000	0.000
222	A	402	ASN	0	-0.058	-0.036	27.302	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	403	PRO	0	0.025	0.025	22.700	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	404	ASP	-1	-0.854	-0.897	19.756	-0.598	-0.598	0.000	0.000	0.000	0.000
225	A	405	ILE	0	-0.027	-0.009	18.949	-0.086	-0.086	0.000	0.000	0.000	0.000
226	A	406	PRO	0	0.045	0.020	17.201	0.060	0.060	0.000	0.000	0.000	0.000
227	A	407	GLU	-1	-0.826	-0.931	20.163	-0.392	-0.392	0.000	0.000	0.000	0.000
228	A	408	ALA	0	0.011	0.001	23.246	0.044	0.044	0.000	0.000	0.000	0.000
229	A	409	TYR	0	-0.074	-0.072	19.045	0.031	0.031	0.000	0.000	0.000	0.000
230	A	410	LYS	1	0.957	0.990	23.880	0.209	0.209	0.000	0.000	0.000	0.000
231	A	411	LEU	0	-0.024	0.007	25.370	0.032	0.032	0.000	0.000	0.000	0.000
232	A	412	ARG	1	0.909	0.950	27.325	0.284	0.284	0.000	0.000	0.000	0.000
233	A	413	GLY	0	-0.020	-0.012	27.187	0.015	0.015	0.000	0.000	0.000	0.000
234	A	414	TRP	0	-0.019	-0.012	28.173	0.012	0.012	0.000	0.000	0.000	0.000
235	A	415	PHE	0	-0.003	0.007	30.427	0.016	0.016	0.000	0.000	0.000	0.000
236	A	416	ASP	-1	-0.914	-0.964	30.707	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	417	ALA	0	-0.095	-0.031	31.150	0.013	0.013	0.000	0.000	0.000	0.000
238	A	418	GLU	-1	-0.980	-1.002	33.197	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	419	GLY	0	0.052	0.029	35.757	0.002	0.002	0.000	0.000	0.000	0.000
240	A	420	GLN	0	-0.120	-0.060	36.946	0.002	0.002	0.000	0.000	0.000	0.000
241	A	421	ALA	0	-0.006	0.001	38.889	0.010	0.010	0.000	0.000	0.000	0.000
242	A	422	LEU	0	-0.022	-0.019	40.767	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	423	ASP	-1	-0.860	-0.920	42.032	-0.102	-0.102	0.000	0.000	0.000	0.000
244	A	424	GLY	0	0.036	0.006	43.108	0.007	0.007	0.000	0.000	0.000	0.000
245	A	425	VAL	0	-0.039	-0.010	42.313	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	426	SER	0	0.048	0.039	40.180	0.002	0.002	0.000	0.000	0.000	0.000

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