FMO DATABASE

FMODB ID: N9ZQQ

Calculation Name: 1GS0-A-Xray372

Preferred Name: Poly [ADP-ribose] polymerase-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1GS0

Chain ID: A

ChEMBL ID: CHEMBL2794

UniProt ID: O88554

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5733896.712535
FMO2-HF: Nuclear repulsion	5593617.166196
FMO2-HF: Total energy	-140279.546339
FMO2-MP2: Total energy	-140684.696698

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:207:GLU)

Summations of interaction energy for fragment #1(A:207:GLU)

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.
-47.22	-39.275	11.567	-8.437	-11.075	0.022

Interaction energy analysis for fragmet #1(A:207:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.976

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	209	GLN	0	-0.024	-0.005	2.367	-17.772	-11.067	1.261	-3.401	-4.565	0.046
4	A	210	LEU	0	0.021	0.018	5.102	-6.670	-6.633	-0.001	-0.006	-0.029	0.000
5	A	211	ASP	-1	-0.832	-0.915	8.416	24.798	24.798	0.000	0.000	0.000	0.000
6	A	212	LEU	0	0.108	0.041	7.539	-0.682	-0.682	0.000	0.000	0.000	0.000
7	A	213	ARG	1	0.848	0.951	10.409	-18.990	-18.990	0.000	0.000	0.000	0.000
8	A	214	VAL	0	0.029	0.004	12.041	-1.091	-1.091	0.000	0.000	0.000	0.000
9	A	215	GLN	0	0.002	0.009	5.152	-2.241	-2.241	0.000	0.000	0.000	0.000
10	A	216	GLU	-1	-0.872	-0.946	10.340	23.019	23.019	0.000	0.000	0.000	0.000
11	A	217	LEU	0	-0.057	-0.027	13.036	-1.031	-1.031	0.000	0.000	0.000	0.000
12	A	218	LEU	0	0.026	0.008	11.062	-1.132	-1.132	0.000	0.000	0.000	0.000
13	A	219	LYS	1	0.895	0.942	9.449	-27.910	-27.910	0.000	0.000	0.000	0.000
14	A	220	LEU	0	-0.068	-0.025	13.271	-0.998	-0.998	0.000	0.000	0.000	0.000
15	A	221	ILE	0	-0.043	-0.033	16.861	-0.795	-0.795	0.000	0.000	0.000	0.000
16	A	222	CYS	0	-0.033	-0.010	14.230	-0.476	-0.476	0.000	0.000	0.000	0.000
17	A	223	ASN	0	-0.018	0.022	16.292	-0.608	-0.608	0.000	0.000	0.000	0.000
18	A	224	VAL	0	0.092	0.002	16.933	-0.743	-0.743	0.000	0.000	0.000	0.000
19	A	225	GLN	0	-0.035	-0.001	19.306	-1.132	-1.132	0.000	0.000	0.000	0.000
20	A	226	THR	0	0.018	0.018	20.294	-0.637	-0.637	0.000	0.000	0.000	0.000
21	A	227	MET	0	-0.031	-0.008	20.638	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	228	GLU	-1	-0.909	-0.959	23.593	10.844	10.844	0.000	0.000	0.000	0.000
23	A	229	GLU	-1	-0.918	-0.975	23.944	12.058	12.058	0.000	0.000	0.000	0.000
24	A	230	MET	0	-0.052	-0.010	25.843	-0.537	-0.537	0.000	0.000	0.000	0.000
25	A	231	MET	0	-0.005	0.000	27.900	-0.539	-0.539	0.000	0.000	0.000	0.000
26	A	232	ILE	0	0.044	0.038	29.111	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	233	GLU	-1	-0.994	-0.993	31.068	9.480	9.480	0.000	0.000	0.000	0.000
28	A	234	MET	0	-0.080	-0.053	30.739	-0.339	-0.339	0.000	0.000	0.000	0.000
29	A	235	LYS	1	0.870	0.931	34.521	-8.496	-8.496	0.000	0.000	0.000	0.000
30	A	236	TYR	0	0.026	0.028	31.218	-0.328	-0.328	0.000	0.000	0.000	0.000
31	A	237	ASP	-1	-0.829	-0.951	33.466	8.663	8.663	0.000	0.000	0.000	0.000
32	A	238	THR	0	-0.027	-0.011	27.967	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	239	LYS	1	0.933	0.974	30.603	-9.550	-9.550	0.000	0.000	0.000	0.000
34	A	240	ARG	1	0.938	0.977	32.523	-7.635	-7.635	0.000	0.000	0.000	0.000
35	A	241	ALA	0	-0.015	-0.011	33.011	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	242	PRO	0	0.011	0.016	27.977	0.223	0.223	0.000	0.000	0.000	0.000
37	A	243	LEU	0	0.091	0.043	25.586	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	244	GLY	0	-0.032	-0.007	24.189	0.027	0.027	0.000	0.000	0.000	0.000
39	A	245	LYS	1	0.876	0.930	24.960	-9.896	-9.896	0.000	0.000	0.000	0.000
40	A	246	LEU	0	0.013	0.010	27.875	-0.330	-0.330	0.000	0.000	0.000	0.000
41	A	247	THR	0	0.011	0.010	27.996	0.176	0.176	0.000	0.000	0.000	0.000
42	A	248	VAL	0	0.069	0.018	28.910	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	249	ALA	0	-0.025	-0.011	31.324	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	250	GLN	0	0.023	0.016	32.228	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	251	ILE	0	0.073	0.049	30.197	-0.251	-0.251	0.000	0.000	0.000	0.000
46	A	252	LYS	1	0.937	0.980	34.683	-7.800	-7.800	0.000	0.000	0.000	0.000
47	A	253	ALA	0	0.004	0.003	37.204	-0.243	-0.243	0.000	0.000	0.000	0.000
48	A	254	GLY	0	0.026	0.007	38.062	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	255	TYR	0	0.042	0.004	35.144	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	256	GLN	0	-0.016	-0.018	40.226	-0.137	-0.137	0.000	0.000	0.000	0.000
51	A	257	SER	0	-0.033	-0.015	42.657	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	258	LEU	0	0.025	0.019	40.413	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	259	LYS	1	0.909	0.979	44.452	-6.439	-6.439	0.000	0.000	0.000	0.000
54	A	260	LYS	1	0.909	0.964	46.513	-6.629	-6.629	0.000	0.000	0.000	0.000
55	A	261	ILE	0	0.020	0.004	45.532	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	262	GLU	-1	-0.846	-0.909	47.793	6.357	6.357	0.000	0.000	0.000	0.000
57	A	263	ASP	-1	-0.915	-0.965	49.632	5.954	5.954	0.000	0.000	0.000	0.000
58	A	264	CYS	0	-0.046	-0.010	52.289	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	265	ILE	0	0.000	-0.001	49.911	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	266	ARG	1	0.894	0.963	50.905	-6.024	-6.024	0.000	0.000	0.000	0.000
61	A	267	ALA	0	-0.032	-0.014	55.165	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	268	GLY	0	0.026	0.017	57.527	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	269	GLN	0	-0.018	-0.013	57.181	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	270	HIS	0	-0.022	-0.018	55.311	0.130	0.130	0.000	0.000	0.000	0.000
65	A	271	GLY	0	0.027	0.015	57.126	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	272	ARG	1	0.908	0.951	56.308	-5.223	-5.223	0.000	0.000	0.000	0.000
67	A	273	ALA	0	0.038	0.025	55.164	0.083	0.083	0.000	0.000	0.000	0.000
68	A	274	LEU	0	0.046	0.019	51.123	0.098	0.098	0.000	0.000	0.000	0.000
69	A	275	VAL	0	-0.015	-0.012	51.319	0.133	0.133	0.000	0.000	0.000	0.000
70	A	276	GLU	-1	-0.843	-0.932	50.829	5.729	5.729	0.000	0.000	0.000	0.000
71	A	277	ALA	0	0.011	0.020	49.071	0.133	0.133	0.000	0.000	0.000	0.000
72	A	278	CYS	0	-0.048	-0.011	46.775	0.189	0.189	0.000	0.000	0.000	0.000
73	A	279	ASN	0	0.010	0.008	45.746	0.048	0.048	0.000	0.000	0.000	0.000
74	A	280	GLU	-1	-0.812	-0.876	44.875	6.728	6.728	0.000	0.000	0.000	0.000
75	A	281	PHE	0	0.047	0.003	39.714	0.183	0.183	0.000	0.000	0.000	0.000
76	A	282	TYR	0	-0.044	-0.040	41.263	0.223	0.223	0.000	0.000	0.000	0.000
77	A	283	THR	0	-0.091	-0.056	41.082	0.113	0.113	0.000	0.000	0.000	0.000
78	A	284	ARG	1	0.841	0.919	39.552	-6.911	-6.911	0.000	0.000	0.000	0.000
79	A	285	ILE	0	-0.045	-0.015	35.553	0.242	0.242	0.000	0.000	0.000	0.000
80	A	286	PRO	0	-0.003	0.005	35.940	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	287	HIS	0	-0.001	-0.002	36.533	0.187	0.187	0.000	0.000	0.000	0.000
82	A	288	ASP	-1	-0.922	-0.954	36.679	8.041	8.041	0.000	0.000	0.000	0.000
83	A	289	PHE	0	-0.022	-0.035	38.603	0.033	0.033	0.000	0.000	0.000	0.000
84	A	290	GLY	0	0.027	0.016	40.860	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	291	LEU	0	-0.023	-0.024	42.248	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	292	SER	0	-0.039	-0.007	45.469	-0.209	-0.209	0.000	0.000	0.000	0.000
87	A	293	ILE	0	0.012	0.007	46.504	0.062	0.062	0.000	0.000	0.000	0.000
88	A	294	PRO	0	-0.038	-0.014	44.803	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	295	PRO	0	0.030	0.026	45.172	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	296	VAL	0	0.036	0.016	47.330	0.094	0.094	0.000	0.000	0.000	0.000
91	A	297	ILE	0	-0.010	-0.010	43.894	-0.062	-0.062	0.000	0.000	0.000	0.000
92	A	298	ARG	1	0.995	0.988	48.204	-5.882	-5.882	0.000	0.000	0.000	0.000
93	A	299	THR	0	0.011	-0.001	49.111	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	300	GLU	-1	-0.822	-0.921	48.113	6.342	6.342	0.000	0.000	0.000	0.000
95	A	301	LYS	1	0.878	0.944	42.951	-7.091	-7.091	0.000	0.000	0.000	0.000
96	A	302	GLU	-1	-0.879	-0.952	44.287	7.137	7.137	0.000	0.000	0.000	0.000
97	A	303	LEU	0	-0.026	-0.011	43.215	0.185	0.185	0.000	0.000	0.000	0.000
98	A	304	SER	0	-0.019	-0.014	41.759	0.212	0.212	0.000	0.000	0.000	0.000
99	A	305	ASP	-1	-0.863	-0.926	39.636	7.772	7.772	0.000	0.000	0.000	0.000
100	A	306	LYS	1	0.885	0.945	38.297	-7.405	-7.405	0.000	0.000	0.000	0.000
101	A	307	VAL	0	-0.012	0.000	37.912	0.162	0.162	0.000	0.000	0.000	0.000
102	A	308	LYS	1	0.976	0.988	35.469	-7.786	-7.786	0.000	0.000	0.000	0.000
103	A	309	LEU	0	-0.021	0.009	33.154	0.273	0.273	0.000	0.000	0.000	0.000
104	A	310	LEU	0	-0.026	-0.026	32.931	0.264	0.264	0.000	0.000	0.000	0.000
105	A	311	GLU	-1	-0.866	-0.943	32.517	8.809	8.809	0.000	0.000	0.000	0.000
106	A	312	ALA	0	-0.004	0.002	29.400	0.334	0.334	0.000	0.000	0.000	0.000
107	A	313	LEU	0	0.001	-0.002	28.152	0.389	0.389	0.000	0.000	0.000	0.000
108	A	314	GLY	0	-0.012	-0.011	28.193	0.251	0.251	0.000	0.000	0.000	0.000
109	A	315	ASP	-1	-0.793	-0.910	25.409	10.947	10.947	0.000	0.000	0.000	0.000
110	A	316	ILE	0	-0.016	-0.005	23.942	0.606	0.606	0.000	0.000	0.000	0.000
111	A	317	GLU	-1	-0.932	-0.981	23.421	11.456	11.456	0.000	0.000	0.000	0.000
112	A	318	ILE	0	-0.014	-0.002	22.403	0.370	0.370	0.000	0.000	0.000	0.000
113	A	319	ALA	0	0.007	-0.002	19.885	0.490	0.490	0.000	0.000	0.000	0.000
114	A	320	LEU	0	0.031	-0.002	18.905	0.730	0.730	0.000	0.000	0.000	0.000
115	A	321	LYS	1	0.793	0.916	19.063	-10.968	-10.968	0.000	0.000	0.000	0.000
116	A	322	LEU	0	0.033	0.019	15.254	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	323	VAL	0	-0.055	-0.014	13.673	0.970	0.970	0.000	0.000	0.000	0.000
118	A	324	LYS	1	0.864	0.916	15.462	-13.212	-13.212	0.000	0.000	0.000	0.000
119	A	325	SER	0	-0.032	-0.033	12.304	-0.896	-0.896	0.000	0.000	0.000	0.000
120	A	326	GLU	-1	-0.911	-0.949	12.227	18.473	18.473	0.000	0.000	0.000	0.000
121	A	327	ARG	1	0.901	0.973	7.055	-22.287	-22.287	0.000	0.000	0.000	0.000
122	A	328	GLN	0	0.024	-0.004	8.169	0.054	0.054	0.000	0.000	0.000	0.000
123	A	329	GLY	0	0.037	0.003	6.005	1.665	1.665	0.000	0.000	0.000	0.000
124	A	330	LEU	0	-0.022	-0.006	2.554	0.646	1.729	0.894	-0.620	-1.357	-0.001
125	A	331	GLU	-1	-0.867	-0.907	2.036	23.126	22.279	5.478	-2.525	-2.106	-0.036
126	A	332	HIS	0	0.018	0.017	2.147	-6.460	-5.670	3.930	-1.858	-2.862	0.013
127	A	333	PRO	0	-0.037	-0.028	3.990	-4.065	-3.888	0.005	-0.027	-0.156	0.000
128	A	334	LEU	0	-0.017	-0.004	6.738	-2.811	-2.811	0.000	0.000	0.000	0.000
129	A	335	ASP	-1	-0.743	-0.908	6.229	35.378	35.378	0.000	0.000	0.000	0.000
130	A	336	GLN	0	0.001	0.018	7.955	-2.747	-2.747	0.000	0.000	0.000	0.000
131	A	337	HIS	0	-0.022	-0.021	9.884	-2.398	-2.398	0.000	0.000	0.000	0.000
132	A	338	TYR	0	0.029	0.018	11.555	-1.716	-1.716	0.000	0.000	0.000	0.000
133	A	339	ARG	1	0.916	0.966	10.237	-21.127	-21.127	0.000	0.000	0.000	0.000
134	A	340	ASN	0	-0.036	-0.027	13.953	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	341	LEU	0	0.006	0.007	16.269	-0.980	-0.980	0.000	0.000	0.000	0.000
136	A	342	HIS	0	-0.059	-0.022	18.000	-0.610	-0.610	0.000	0.000	0.000	0.000
137	A	343	CYS	0	-0.025	-0.021	18.867	-0.861	-0.861	0.000	0.000	0.000	0.000
138	A	344	ALA	0	0.011	0.014	18.201	0.908	0.908	0.000	0.000	0.000	0.000
139	A	345	LEU	0	-0.017	-0.022	16.253	-0.638	-0.638	0.000	0.000	0.000	0.000
140	A	346	ARG	1	0.968	1.001	16.799	-12.132	-12.132	0.000	0.000	0.000	0.000
141	A	347	PRO	0	-0.012	-0.017	15.330	-0.930	-0.930	0.000	0.000	0.000	0.000
142	A	348	LEU	0	-0.020	0.007	18.584	-0.323	-0.323	0.000	0.000	0.000	0.000
143	A	349	ASP	-1	-0.763	-0.890	21.567	13.399	13.399	0.000	0.000	0.000	0.000
144	A	350	HIS	1	0.742	0.853	21.675	-14.417	-14.417	0.000	0.000	0.000	0.000
145	A	351	GLU	-1	-0.881	-0.935	24.837	10.606	10.606	0.000	0.000	0.000	0.000
146	A	352	SER	0	-0.070	-0.037	26.345	-0.537	-0.537	0.000	0.000	0.000	0.000
147	A	353	ASN	0	0.019	-0.015	28.177	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	354	GLU	-1	-0.841	-0.931	28.193	10.478	10.478	0.000	0.000	0.000	0.000
149	A	355	PHE	0	0.023	0.018	24.590	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	356	LYS	1	0.895	0.948	28.542	-10.234	-10.234	0.000	0.000	0.000	0.000
151	A	357	VAL	0	0.041	0.034	31.801	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	358	ILE	0	-0.011	-0.004	27.815	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	359	SER	0	-0.022	-0.014	30.281	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	360	GLN	0	0.033	0.021	31.810	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	361	TYR	0	-0.026	0.006	34.040	-0.297	-0.297	0.000	0.000	0.000	0.000
156	A	362	LEU	0	-0.028	-0.005	29.964	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	363	GLN	0	-0.040	-0.012	32.615	-0.341	-0.341	0.000	0.000	0.000	0.000
158	A	364	SER	0	-0.053	-0.052	36.153	-0.237	-0.237	0.000	0.000	0.000	0.000
159	A	365	THR	0	0.002	-0.016	37.180	-0.187	-0.187	0.000	0.000	0.000	0.000
160	A	366	HIS	0	-0.027	-0.014	36.271	0.180	0.180	0.000	0.000	0.000	0.000
161	A	367	ALA	0	-0.025	-0.034	38.531	-0.200	-0.200	0.000	0.000	0.000	0.000
162	A	368	PRO	0	0.039	0.008	41.501	0.065	0.065	0.000	0.000	0.000	0.000
163	A	369	THR	0	-0.077	-0.043	43.544	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	370	HIS	0	0.042	0.062	38.977	0.023	0.023	0.000	0.000	0.000	0.000
165	A	371	LYS	1	1.025	1.013	39.660	-6.935	-6.935	0.000	0.000	0.000	0.000
166	A	372	ASP	-1	-0.962	-0.958	38.377	8.178	8.178	0.000	0.000	0.000	0.000
167	A	373	TYR	0	-0.022	-0.042	34.416	0.270	0.270	0.000	0.000	0.000	0.000
168	A	374	THR	0	0.007	0.024	33.516	-0.247	-0.247	0.000	0.000	0.000	0.000
169	A	375	MET	0	-0.016	0.004	31.019	0.351	0.351	0.000	0.000	0.000	0.000
170	A	376	THR	0	0.025	0.015	28.502	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	377	LEU	0	0.009	-0.006	25.853	0.312	0.312	0.000	0.000	0.000	0.000
172	A	378	LEU	0	-0.025	0.000	21.759	0.221	0.221	0.000	0.000	0.000	0.000
173	A	379	ASP	-1	-0.789	-0.909	18.831	16.459	16.459	0.000	0.000	0.000	0.000
174	A	380	VAL	0	-0.022	0.006	22.032	-0.499	-0.499	0.000	0.000	0.000	0.000
175	A	381	PHE	0	-0.007	-0.001	16.088	0.562	0.562	0.000	0.000	0.000	0.000
176	A	382	GLU	-1	-0.928	-0.986	21.242	11.766	11.766	0.000	0.000	0.000	0.000
177	A	383	VAL	0	-0.051	-0.038	21.590	0.655	0.655	0.000	0.000	0.000	0.000
178	A	384	GLU	-1	-0.940	-0.969	22.267	11.588	11.588	0.000	0.000	0.000	0.000
179	A	385	LYS	1	0.860	0.952	22.698	-12.002	-12.002	0.000	0.000	0.000	0.000
180	A	386	GLU	-1	-0.919	-0.972	23.562	11.997	11.997	0.000	0.000	0.000	0.000
181	A	387	GLY	0	0.030	0.014	25.412	-0.179	-0.179	0.000	0.000	0.000	0.000
182	A	388	GLU	-1	-0.849	-0.941	28.210	10.345	10.345	0.000	0.000	0.000	0.000
183	A	389	LYS	1	0.913	0.969	29.089	-10.735	-10.735	0.000	0.000	0.000	0.000
184	A	390	GLU	-1	-0.881	-0.949	29.694	9.955	9.955	0.000	0.000	0.000	0.000
185	A	391	ALA	0	-0.022	-0.016	33.168	-0.322	-0.322	0.000	0.000	0.000	0.000
186	A	392	PHE	0	-0.101	-0.040	33.943	-0.307	-0.307	0.000	0.000	0.000	0.000
187	A	393	ARG	1	0.871	0.947	35.672	-7.538	-7.538	0.000	0.000	0.000	0.000
188	A	394	GLU	-1	-0.926	-0.994	36.182	8.469	8.469	0.000	0.000	0.000	0.000
189	A	395	ASP	-1	-0.858	-0.933	40.165	7.095	7.095	0.000	0.000	0.000	0.000
190	A	396	LEU	0	-0.054	-0.014	42.473	-0.186	-0.186	0.000	0.000	0.000	0.000
191	A	397	PRO	0	0.023	0.009	43.288	0.111	0.111	0.000	0.000	0.000	0.000
192	A	398	ASN	0	-0.048	-0.023	44.013	0.105	0.105	0.000	0.000	0.000	0.000
193	A	399	ARG	1	0.958	1.015	37.813	-7.922	-7.922	0.000	0.000	0.000	0.000
194	A	400	MET	0	-0.017	-0.004	39.201	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	401	LEU	0	0.043	0.044	32.098	0.197	0.197	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.055	-0.025	35.083	-0.143	-0.143	0.000	0.000	0.000	0.000
197	A	403	TRP	0	0.035	0.016	30.458	0.502	0.502	0.000	0.000	0.000	0.000
198	A	404	HIS	0	-0.021	-0.027	30.148	-0.111	-0.111	0.000	0.000	0.000	0.000
199	A	405	GLY	0	0.011	0.008	30.011	0.383	0.383	0.000	0.000	0.000	0.000
200	A	406	SER	0	0.018	0.002	27.970	-0.325	-0.325	0.000	0.000	0.000	0.000
201	A	407	ARG	1	0.928	0.986	27.656	-9.409	-9.409	0.000	0.000	0.000	0.000
202	A	408	LEU	0	0.052	-0.003	21.587	0.085	0.085	0.000	0.000	0.000	0.000
203	A	409	SER	0	0.018	-0.008	22.390	0.154	0.154	0.000	0.000	0.000	0.000
204	A	410	ASN	0	-0.019	0.002	23.479	-0.083	-0.083	0.000	0.000	0.000	0.000
205	A	411	TRP	0	0.023	0.013	21.900	0.015	0.015	0.000	0.000	0.000	0.000
206	A	412	VAL	0	0.036	0.043	18.081	0.083	0.083	0.000	0.000	0.000	0.000
207	A	413	GLY	0	0.053	0.023	20.669	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	414	ILE	0	-0.034	-0.016	23.768	-0.238	-0.238	0.000	0.000	0.000	0.000
209	A	415	LEU	0	0.006	0.015	20.456	-0.236	-0.236	0.000	0.000	0.000	0.000
210	A	416	SER	0	-0.027	-0.008	20.498	-0.218	-0.218	0.000	0.000	0.000	0.000
211	A	417	HIS	0	-0.081	-0.058	22.276	-0.529	-0.529	0.000	0.000	0.000	0.000
212	A	418	GLY	0	0.082	0.038	25.597	-0.390	-0.390	0.000	0.000	0.000	0.000
213	A	419	LEU	0	-0.026	-0.014	27.481	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	420	ARG	1	0.826	0.913	27.259	-10.600	-10.600	0.000	0.000	0.000	0.000
215	A	421	VAL	0	-0.007	0.005	32.885	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	422	ALA	0	0.011	0.018	35.517	0.116	0.116	0.000	0.000	0.000	0.000
217	A	423	PRO	0	0.051	0.025	35.616	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	424	PRO	0	0.003	0.007	38.223	-0.176	-0.176	0.000	0.000	0.000	0.000
219	A	425	GLU	-1	-0.901	-0.979	38.426	7.598	7.598	0.000	0.000	0.000	0.000
220	A	426	ALA	0	-0.011	0.006	39.661	-0.125	-0.125	0.000	0.000	0.000	0.000
221	A	427	PRO	0	0.030	0.022	41.671	-0.128	-0.128	0.000	0.000	0.000	0.000
222	A	428	ILE	0	0.005	-0.010	44.072	0.091	0.091	0.000	0.000	0.000	0.000
223	A	429	THR	0	-0.090	-0.089	45.774	0.054	0.054	0.000	0.000	0.000	0.000
224	A	430	GLY	0	0.018	0.034	43.434	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	431	TYR	0	-0.065	-0.037	38.253	0.123	0.123	0.000	0.000	0.000	0.000
226	A	432	MET	0	0.057	0.024	43.394	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	433	PHE	0	0.039	0.013	44.211	-0.166	-0.166	0.000	0.000	0.000	0.000
228	A	434	GLY	0	0.046	0.035	44.781	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	435	LYS	1	0.748	0.854	40.590	-7.091	-7.091	0.000	0.000	0.000	0.000
230	A	436	GLY	0	0.048	0.020	39.881	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	437	ILE	0	-0.029	-0.004	34.383	0.139	0.139	0.000	0.000	0.000	0.000
232	A	438	TYR	0	0.007	-0.009	36.739	-0.229	-0.229	0.000	0.000	0.000	0.000
233	A	439	PHE	0	0.028	0.023	32.936	0.283	0.283	0.000	0.000	0.000	0.000
234	A	440	ALA	0	-0.013	-0.015	36.849	-0.283	-0.283	0.000	0.000	0.000	0.000
235	A	441	ASP	-1	-0.770	-0.884	37.492	7.675	7.675	0.000	0.000	0.000	0.000
236	A	442	MET	0	-0.036	-0.004	38.992	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	443	SER	0	0.024	-0.005	33.869	0.039	0.039	0.000	0.000	0.000	0.000
238	A	444	SER	0	0.061	0.013	34.431	0.203	0.203	0.000	0.000	0.000	0.000
239	A	445	LYS	1	0.814	0.924	36.381	-7.642	-7.642	0.000	0.000	0.000	0.000
240	A	446	SER	0	0.010	-0.025	33.254	-0.088	-0.088	0.000	0.000	0.000	0.000
241	A	447	ALA	0	0.072	0.034	31.698	0.206	0.206	0.000	0.000	0.000	0.000
242	A	448	ASN	0	0.013	0.005	32.340	0.275	0.275	0.000	0.000	0.000	0.000
243	A	449	TYR	0	-0.064	-0.023	32.866	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	450	CYS	0	-0.066	-0.020	28.387	0.189	0.189	0.000	0.000	0.000	0.000
245	A	451	PHE	0	-0.062	-0.036	29.163	0.219	0.219	0.000	0.000	0.000	0.000
246	A	452	ALA	0	0.037	0.039	28.439	0.209	0.209	0.000	0.000	0.000	0.000
247	A	453	SER	0	0.052	0.010	29.137	-0.288	-0.288	0.000	0.000	0.000	0.000
248	A	454	ARG	1	0.943	0.954	29.539	-8.669	-8.669	0.000	0.000	0.000	0.000
249	A	455	LEU	0	0.032	0.023	27.635	0.187	0.187	0.000	0.000	0.000	0.000
250	A	456	LYS	1	0.906	0.981	25.070	-11.075	-11.075	0.000	0.000	0.000	0.000
251	A	457	ASN	0	0.021	-0.011	25.554	0.420	0.420	0.000	0.000	0.000	0.000
252	A	458	THR	0	-0.016	0.005	21.338	0.136	0.136	0.000	0.000	0.000	0.000
253	A	459	GLY	0	-0.010	-0.007	24.389	0.018	0.018	0.000	0.000	0.000	0.000
254	A	460	LEU	0	-0.037	-0.011	20.449	0.315	0.315	0.000	0.000	0.000	0.000
255	A	461	LEU	0	-0.001	0.003	24.945	-0.379	-0.379	0.000	0.000	0.000	0.000
256	A	462	LEU	0	0.010	0.001	26.148	0.314	0.314	0.000	0.000	0.000	0.000
257	A	463	LEU	0	0.012	0.010	28.100	-0.420	-0.420	0.000	0.000	0.000	0.000
258	A	464	SER	0	-0.015	-0.001	29.444	0.337	0.337	0.000	0.000	0.000	0.000
259	A	465	GLU	-1	-0.794	-0.902	31.584	9.139	9.139	0.000	0.000	0.000	0.000
260	A	466	VAL	0	0.001	-0.005	34.516	0.055	0.055	0.000	0.000	0.000	0.000
261	A	467	ALA	0	0.016	0.006	37.295	-0.181	-0.181	0.000	0.000	0.000	0.000
262	A	468	LEU	0	-0.011	-0.013	40.262	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	469	GLY	0	0.038	0.030	42.979	-0.134	-0.134	0.000	0.000	0.000	0.000
264	A	470	GLN	0	-0.054	-0.021	45.948	-0.084	-0.084	0.000	0.000	0.000	0.000
265	A	471	CYS	0	0.032	0.015	46.040	0.074	0.074	0.000	0.000	0.000	0.000
266	A	472	ASN	0	-0.054	-0.038	48.757	-0.249	-0.249	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.896	-0.968	50.042	6.221	6.221	0.000	0.000	0.000	0.000
268	A	474	LEU	0	-0.019	-0.013	50.182	-0.133	-0.133	0.000	0.000	0.000	0.000
269	A	475	LEU	0	0.026	0.019	51.118	0.103	0.103	0.000	0.000	0.000	0.000
270	A	476	GLU	-1	-0.887	-0.950	51.730	5.756	5.756	0.000	0.000	0.000	0.000
271	A	477	ALA	0	-0.068	-0.035	48.790	0.037	0.037	0.000	0.000	0.000	0.000
272	A	478	ASN	0	0.055	0.019	48.920	-0.093	-0.093	0.000	0.000	0.000	0.000
273	A	479	PRO	0	0.029	0.026	47.111	0.061	0.061	0.000	0.000	0.000	0.000
274	A	480	LYS	1	0.893	0.936	47.450	-5.900	-5.900	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.020	0.018	47.819	-0.081	-0.081	0.000	0.000	0.000	0.000
276	A	482	GLN	0	-0.004	0.015	43.871	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	483	GLY	0	-0.002	-0.005	47.781	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	484	LEU	0	-0.076	-0.046	51.029	-0.117	-0.117	0.000	0.000	0.000	0.000
279	A	485	LEU	0	-0.027	0.013	46.556	-0.071	-0.071	0.000	0.000	0.000	0.000
280	A	486	ARG	1	0.921	0.952	51.019	-5.623	-5.623	0.000	0.000	0.000	0.000
281	A	487	GLY	0	0.027	0.019	51.573	-0.099	-0.099	0.000	0.000	0.000	0.000
282	A	488	LYS	1	0.885	0.945	50.006	-5.894	-5.894	0.000	0.000	0.000	0.000
283	A	489	HIS	0	0.063	0.026	45.031	0.012	0.012	0.000	0.000	0.000	0.000
284	A	490	SER	0	0.041	0.018	43.620	0.166	0.166	0.000	0.000	0.000	0.000
285	A	491	THR	0	-0.022	-0.017	44.933	-0.242	-0.242	0.000	0.000	0.000	0.000
286	A	492	LYS	1	0.925	0.969	45.026	-6.547	-6.547	0.000	0.000	0.000	0.000
287	A	493	GLY	0	-0.013	-0.001	45.957	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	494	MET	0	-0.043	-0.028	47.142	0.184	0.184	0.000	0.000	0.000	0.000
289	A	495	GLY	0	0.043	0.024	47.677	-0.056	-0.056	0.000	0.000	0.000	0.000
290	A	496	LYS	1	0.945	0.987	48.670	-6.314	-6.314	0.000	0.000	0.000	0.000
291	A	497	MET	0	-0.062	-0.032	47.372	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	498	ALA	0	-0.013	-0.015	45.226	0.158	0.158	0.000	0.000	0.000	0.000
293	A	499	PRO	0	0.024	0.036	42.122	-0.145	-0.145	0.000	0.000	0.000	0.000
294	A	500	SER	0	0.031	0.022	45.154	-0.179	-0.179	0.000	0.000	0.000	0.000
295	A	501	PRO	0	0.043	-0.003	46.850	0.102	0.102	0.000	0.000	0.000	0.000
296	A	502	ALA	0	-0.037	-0.013	47.627	0.070	0.070	0.000	0.000	0.000	0.000
297	A	503	HIS	0	-0.018	0.027	44.718	0.047	0.047	0.000	0.000	0.000	0.000
298	A	504	PHE	0	-0.023	0.013	43.163	0.187	0.187	0.000	0.000	0.000	0.000
299	A	505	ILE	0	0.051	0.035	38.276	-0.098	-0.098	0.000	0.000	0.000	0.000
300	A	506	THR	0	-0.032	-0.015	39.453	0.019	0.019	0.000	0.000	0.000	0.000
301	A	507	LEU	0	-0.001	-0.010	32.144	0.049	0.049	0.000	0.000	0.000	0.000
302	A	508	ASN	0	-0.022	-0.017	31.453	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	509	GLY	0	0.032	0.021	35.238	0.060	0.060	0.000	0.000	0.000	0.000
304	A	510	SER	0	-0.009	-0.014	35.435	-0.261	-0.261	0.000	0.000	0.000	0.000
305	A	511	THR	0	-0.012	-0.002	38.111	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	512	VAL	0	-0.021	-0.023	36.452	0.145	0.145	0.000	0.000	0.000	0.000
307	A	513	PRO	0	-0.009	-0.009	38.373	-0.171	-0.171	0.000	0.000	0.000	0.000
308	A	514	LEU	0	0.007	-0.028	37.832	0.025	0.025	0.000	0.000	0.000	0.000
309	A	515	GLY	0	0.034	-0.013	40.315	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	516	PRO	0	-0.030	-0.015	43.417	0.021	0.021	0.000	0.000	0.000	0.000
311	A	517	ALA	0	-0.026	-0.009	44.025	-0.130	-0.130	0.000	0.000	0.000	0.000
312	A	518	SER	0	-0.003	-0.003	45.606	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	519	ASP	-1	-0.929	-0.961	49.370	6.008	6.008	0.000	0.000	0.000	0.000
314	A	520	THR	0	-0.047	-0.049	49.543	-0.063	-0.063	0.000	0.000	0.000	0.000
315	A	521	GLY	0	0.013	0.013	52.402	-0.073	-0.073	0.000	0.000	0.000	0.000
316	A	522	ILE	0	-0.070	-0.029	51.688	-0.114	-0.114	0.000	0.000	0.000	0.000
317	A	523	LEU	0	-0.029	-0.048	55.029	0.058	0.058	0.000	0.000	0.000	0.000
318	A	524	ASN	0	-0.033	-0.013	55.716	-0.191	-0.191	0.000	0.000	0.000	0.000
319	A	525	PRO	0	-0.041	-0.016	57.721	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	526	GLU	-1	-0.966	-0.976	60.296	5.025	5.025	0.000	0.000	0.000	0.000
321	A	527	GLY	0	0.082	0.053	57.800	0.032	0.032	0.000	0.000	0.000	0.000
322	A	528	TYR	0	-0.067	-0.034	48.860	0.066	0.066	0.000	0.000	0.000	0.000
323	A	529	THR	0	0.029	0.019	52.590	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	530	LEU	0	0.007	0.015	47.292	0.086	0.086	0.000	0.000	0.000	0.000
325	A	531	ASN	0	0.002	-0.005	46.366	-0.134	-0.134	0.000	0.000	0.000	0.000
326	A	532	TYR	0	0.013	-0.019	43.295	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	533	ASN	0	-0.004	-0.011	43.799	-0.182	-0.182	0.000	0.000	0.000	0.000
328	A	534	GLU	-1	-0.916	-0.943	41.296	7.720	7.720	0.000	0.000	0.000	0.000
329	A	535	PHE	0	0.013	0.010	40.233	-0.197	-0.197	0.000	0.000	0.000	0.000
330	A	536	ILE	0	-0.018	0.003	40.379	0.189	0.189	0.000	0.000	0.000	0.000
331	A	537	VAL	0	0.062	0.038	38.157	-0.213	-0.213	0.000	0.000	0.000	0.000
332	A	538	TYR	0	-0.010	-0.020	39.838	0.085	0.085	0.000	0.000	0.000	0.000
333	A	539	SER	0	-0.011	0.005	38.915	-0.055	-0.055	0.000	0.000	0.000	0.000
334	A	540	PRO	0	0.069	0.020	33.423	0.010	0.010	0.000	0.000	0.000	0.000
335	A	541	ASN	0	0.008	0.006	34.805	0.115	0.115	0.000	0.000	0.000	0.000
336	A	542	GLN	0	-0.041	-0.021	36.412	-0.101	-0.101	0.000	0.000	0.000	0.000
337	A	543	VAL	0	-0.026	-0.019	32.016	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	544	ARG	1	0.951	0.995	28.923	-9.972	-9.972	0.000	0.000	0.000	0.000
339	A	545	MET	0	-0.066	-0.040	25.655	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	546	ARG	1	0.861	0.957	26.757	-10.901	-10.901	0.000	0.000	0.000	0.000
341	A	547	TYR	0	0.042	0.025	25.360	0.320	0.320	0.000	0.000	0.000	0.000
342	A	548	LEU	0	0.030	0.007	21.051	-0.361	-0.361	0.000	0.000	0.000	0.000
343	A	549	LEU	0	-0.038	-0.010	23.201	0.494	0.494	0.000	0.000	0.000	0.000
344	A	550	LYS	1	0.964	0.988	17.108	-17.191	-17.191	0.000	0.000	0.000	0.000
345	A	551	ILE	0	0.000	-0.021	23.112	-0.124	-0.124	0.000	0.000	0.000	0.000
346	A	552	GLN	0	-0.002	0.016	24.712	-0.126	-0.126	0.000	0.000	0.000	0.000
347	A	553	PHE	0	0.024	0.007	26.751	-0.316	-0.316	0.000	0.000	0.000	0.000
348	A	554	ASN	0	-0.032	-0.029	30.013	-0.064	-0.064	0.000	0.000	0.000	0.000
349	A	555	PHE	0	0.007	-0.003	30.906	-0.293	-0.293	0.000	0.000	0.000	0.000
350	A	556	LEU	0	0.032	0.018	35.210	0.005	0.005	0.000	0.000	0.000	0.000
351	A	557	GLN	0	-0.031	-0.006	38.090	-0.220	-0.220	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:207:GLU)